0 B7R0.5 CC(=O)N(C)CC#N D84377 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.5 CC(=O)[C@@H](C)CCBr AC2947 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.5 CCCC(=O)C(N)=O AC9508 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.5 CCC[C@H](O)C(N)=O AC9726 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.5 CNC[C@H](N)C(=O)O 88602 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.5 C[Se]C[C@H](N)C(=O)O C16524 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.5 NCC[C@H](F)C(=O)O F19724 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.5 NCC[C@H](N)C(=O)O F10323 [0,0,0,0,0,0|2,0,0]=2 8 B6R0.1 C=C[C@@H](C)CCC T72328 [1,0,0,0,0,0|1,0,0]=2 9 B6R0.1 CCC[C@H](C)CBr S11885 [1,0,0,0,0,0|1,0,1]=3 10 B6R0.1 CNC[C@@H](C)CN T70175 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.1 CNC[C@H](O)CO 56523 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.1 CNC[C@H](O)CO 56531 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.1 COC[C@@H](C)CO O10176 [1,0,0,0,0,0|1,0,1]=3 14 B6R0.1 COC[C@@H](N)CO 91276 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.1 COC[C@@H](N)CO 91277 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.1 COC[C@@H](N)CO C90595 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.1 COC[C@H](C)C#N C77646 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.1 CSC[C@@H](N)CO 96818 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.1 CSC[C@@H](N)CO 96819 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.1 C[C@H](CN)CCO AT20757 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.1 C[C@H](CO)CCO 96740 [1,0,0,0,0,0|1,0,1]=3 22 B6R0.1 N[C@H](CO)CCO AB10001 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.3 C=C(CC)C(=O)O 81925 [1,0,0,0,0,0|0,0,2]=3 24 B6R0.3 C=C[C@H](N)C(=O)O 33549 [1,0,0,0,0,0|1,0,2]=4 25 B6R0.3 C=C[C@H](N)C(=O)O 33604 [1,0,0,0,0,0|1,0,2]=4 26 B6R0.3 C=C[C@H](N)C(=O)O F31266 [1,0,0,0,0,0|1,0,2]=4 27 B6R0.3 CCC(C)C(C)N 78513 [1,0,0,0,0,0|2,0,1]=4 28 B6R0.3 CCC(N)C(C)O N14662 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.3 CC[C@H](S)C(=O)O F11548 [1,0,0,0,0,0|1,0,0]=2 30 B6R0.3 C[C@@H](CN)C(=O)O 32005 [1,0,0,0,0,0|1,0,0]=2 31 B6R0.3 C[C@H](C#N)C(=O)O C77562 [1,0,0,0,0,0|1,0,1]=3 32 B6R0.3 C[C@H](ON)C(=O)O AT14508 [1,0,0,0,0,0|2,0,0]=3 33 B6R0.3 C\C=C(/Cl)C(=O)O A50964 [1,0,0,0,0,0|1,0,2]=4 34 B6R0.3 NC(=O)[C@@H](N)CO D75097 [1,0,0,0,0,0|3,0,0]=4 35 B6R0.3 NC(=O)[C@@H](N)CO D75099 [1,0,0,0,0,0|3,0,0]=4 36 B6R0.3 NC[C@H](F)C(=O)O 94840 [1,0,0,0,0,0|2,0,0]=3 37 B6R0.3 NC[C@H](F)C(=O)O 94844 [1,0,0,0,0,0|2,0,0]=3 38 B6R0.3 NC[C@H](F)C(=O)O 94847 [1,0,0,0,0,0|2,0,0]=3 39 B6R0.3 N[C@@H](CCl)C(=O)O FD21125 [1,0,0,0,0,0|2,0,0]=3 40 B6R0.3 O=C(O)[C@@H](Br)CF AT22926 [1,0,0,0,0,0|2,0,0]=3 41 B6R0.3 O=C(O)[C@@H](Cl)CO 21136 [1,0,0,0,0,0|2,0,0]=3 42 B6R0.3 [15NH2][C@@H](CO)C(=O)O 41392 [1,0,0,0,0,0|2,0,0]=3 43 B6R0.4 C=C(C)CCCO 71061 [1,0,0,0,0,0|3,0,0]=4 44 B6R0.4 CC#CCC(=O)O AT21835 [1,0,0,0,0,0|0,0,2]=3 45 B6R0.4 CCCNC(=S)[S-] I11294 [1,0,0,0,0,0|1,2,0]=4 46 B6R0.4 CCNCC(=O)O T72729 [1,0,0,0,0,0|1,0,0]=2 47 B6R0.4 CCNC[C@H](C)O 91070 [1,0,0,0,0,0|2,0,1]=4 48 B6R0.4 CCONC(C)=O AT24904 [1,0,0,0,0,0|3,0,0]=4 49 B6R0.4 CNCCC(N)=O C78256 [1,0,0,0,0,0|2,0,0]=3 50 B6R0.4 COCOC(C)=O D72003 [1,0,0,0,0,0|3,0,0]=4 51 B6R0.4 C[C@H](O)CCCBr A11305 [1,0,0,0,0,0|2,0,1]=4 52 B6R0.4 C[C@H](O)CCCN AT20756 [1,0,0,0,0,0|2,0,1]=4 53 B6R0.4 NC(=O)CCCO AT20755 [1,0,0,0,0,0|2,0,0]=3 54 B6R0.4 NCCCC(=O)O T70552 [1,0,0,0,0,0|1,0,0]=2 55 B6R0.4 NCCCC(N)=O AC5898 [1,0,0,0,0,0|2,0,0]=3 56 B6R0.4 NOCCC(=O)O AT14539 [1,0,0,0,0,0|2,0,0]=3 57 B6R0.4 O=C(Cl)OCCF AT25498 [1,0,0,0,0,0|3,0,0]=4 58 B6R0.4 O=[N+]([O-])CCCO A12344 [1,0,0,0,0,0|2,0,1]=4 59 B6R0.4 [2H][C@H](Br)CCCC D99408 [1,0,0,0,0,0|2,0,1]=4 60 B8R0.2 C=C[C@@H](C)[C@H](N)C(=O)O C90327 [0,1,0,0,0,0|1,0,2]=4 61 B8R0.2 CC[C@@H](C)[C@H](Br)C(=O)O 60005 [0,1,0,0,0,0|1,0,0]=2 62 B8R0.2 CC[C@H](C)[C@H](Cl)C(=O)O T70778 [0,1,0,0,0,0|1,0,0]=2 63 B8R0.3 C#CC[C@H](N)C(=O)OC AT23614 [0,1,0,0,0,0|1,0,2]=4 64 B8R0.3 C#CC[C@H](N)C(=O)OC AT23615 [0,1,0,0,0,0|1,0,2]=4 65 B8R0.3 C#CC[C@H](N)C(=O)OC AT23616 [0,1,0,0,0,0|1,0,2]=4 66 B8R0.3 C=CC[C@H](N)C(=O)OC 50495 [0,1,0,0,0,0|1,0,2]=4 67 B8R0.3 CCCC(C)C(C)CC T71461 [0,1,0,0,0,0|2,0,1]=4 68 B8R0.3 CCCC(C)C(N)CO AT16873 [0,1,0,0,0,0|1,0,1]=3 69 B8R0.3 CCC[C@H](N)C(=O)OC F20626 [0,1,0,0,0,0|1,0,0]=2 70 B8R0.3 COC(=O)[C@H](C)NC=O FD21108 [0,1,0,0,0,0|2,0,1]=4 71 B8R0.3 COC[C@H](O)C(=O)OC AT24811 [0,1,0,0,0,0|2,0,0]=3 72 B8R0.8 C=CCC[C@H](N)C(=O)O AT23573 [0,1,0,0,0,0|1,0,1]=3 73 B8R0.8 C=CCC[C@H](N)C(=O)O AT23574 [0,1,0,0,0,0|1,0,1]=3 74 B8R0.8 CC#CC[C@H](N)C(=O)O C15512 [0,1,0,0,0,0|1,0,1]=3 75 B8R0.8 CC(=O)N(C)CCCN C78500 [0,1,0,0,0,0|2,0,0]=3 76 B8R0.8 CCCC[C@H](C)C(C)C T70746 [0,1,0,0,0,0|2,0,1]=4 77 B8R0.8 CCCC[C@H](N)C(N)=O S11604 [0,1,0,0,0,0|2,0,0]=3 78 B8R0.8 CCOC[C@H](N)C(=O)O AT12801 [0,1,0,0,0,0|1,0,0]=2 79 B8R0.12 C=CC[C@](C)(N)C(=O)O F12085 [0,1,0,0,0,0|0,0,2]=3 80 B8R0.12 CC(C)(CCF)C(=O)O AT15946 [0,1,0,0,0,0|1,0,0]=2 81 B8R0.12 CC(C)(CCN)C(=O)O 30051 [0,1,0,0,0,0|1,0,0]=2 82 B8R0.12 CC(C)(CCN)C(=O)O 74008 [0,1,0,0,0,0|1,0,0]=2 83 B8R0.12 CCCC(F)(F)C(=O)O AT13009 [0,1,0,0,0,0|1,0,0]=2 84 B8R0.12 CCC[C@](C)(N)C(=O)O AT19771 [0,1,0,0,0,0|0,0,0]=1 85 B8R0.12 CCC[C@](C)(N)C(=O)O D78558 [0,1,0,0,0,0|0,0,0]=1 86 B8R0.12 CCNC(C)(C)C(=O)O AT23404 [0,1,0,0,0,0|1,0,0]=2 87 B8R0.12 CNCC(F)(F)C(=O)O F53123 [0,1,0,0,0,0|2,0,0]=3 88 B8R0.12 CNCC(F)(F)C(=O)O F53124 [0,1,0,0,0,0|2,0,0]=3 89 B8R0.12 COCC(F)(F)C(=O)O AT25474 [0,1,0,0,0,0|2,0,0]=3 90 B8R0.12 COC[C@](C)(N)C(=O)O AT12803 [0,1,0,0,0,0|1,0,0]=2 91 B8R0.12 CSCC(C)(C)C(=O)O W18315 [0,1,0,0,0,0|1,0,0]=2 92 B8R0.12 [2H]C([2H])(CCC)C(=O)O D98364 [0,1,0,0,0,0|1,0,0]=2 93 B8R0.12 [2H]C([2H])(CCN)C(=O)O D98120 [0,1,0,0,0,0|2,0,0]=3 94 B8R0.15 CCC[C@H](NC)C(=O)O AT16735 [0,1,0,0,0,0|0,0,0]=1 95 B8R0.15 CCC[C@H](NC)C(=O)O C15224 [0,1,0,0,0,0|0,0,0]=1 96 B8R0.15 CCC[C@H](OC)C(=O)O AC8429 [0,1,0,0,0,0|0,0,0]=1 97 B8R0.15 CCO[C@@H](CC)C(=O)O AC6373 [0,1,0,0,0,0|1,0,0]=2 98 B8R0.15 CN[C@@H](COC)C(=O)O AT12797 [0,1,0,0,0,0|1,0,0]=2 99 B8R0.23 CC(=O)N[C@@H](C)C(N)=O FD21101 [0,1,0,0,0,0|2,0,1]=4 100 B8R0.23 CC(C)O[C@@H](C)C(=O)O AT22894 [0,1,0,0,0,0|1,0,0]=2 101 B8R0.23 CN(C)C[C@H](N)C(=O)O 51291 [0,1,0,0,0,0|2,0,0]=3 102 B8R0.23 CN(C)C[C@H](N)C(=O)O D75181 [0,1,0,0,0,0|2,0,0]=3 103 B8R0.23 C[C@H](NC(=N)N)C(=O)O C15104 [0,1,0,0,0,0|2,0,1]=4 104 B8R0.23 C[C@H](NC(N)=O)C(=O)O AT23076 [0,1,0,0,0,0|2,0,1]=4 105 B8R0.23 N[C@@H](CC(F)F)C(=O)O F53560 [0,1,0,0,0,0|2,0,0]=3 106 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 12185 [0,1,0,0,0,0|2,0,1]=4 107 B8R0.23 O=C(O)C[C@H](F)C(=O)O AC5755 [0,1,0,0,0,0|2,0,1]=4 108 B8R0.23 [15NH2]C(=O)C[C@H]([15NH2])C(=O)O 41391 [0,1,0,0,0,0|2,0,1]=4 109 B8R0.23 [15NH2][C@@H](CC(=O)O)C(=O)O 41415 [0,1,0,0,0,0|2,0,1]=4 110 B8R1.5 C=C1CCCNC1=O D80229 [0,0,0,1,0,0|1,0,2]=4 111 B8R1.5 CC1CCNCC1O 38881 [0,0,0,1,0,0|2,0,1]=4 112 B8R1.5 CC1NCCCC1O W19147 [0,0,0,1,0,0|2,0,1]=4 113 B8R1.5 CN1CCCCC1=O C16744 [0,0,0,1,0,0|2,0,0]=3 114 B8R1.5 CN1CCSCC1=O AT12016 [0,0,0,1,0,0|3,0,0]=4 115 B8R1.5 C[C@@H]1CCNC[C@@H]1O 38884 [0,0,0,1,0,0|2,0,1]=4 116 B8R1.5 C[C@@H]1CNCC[C@@H]1O A11539 [0,0,0,1,0,0|2,0,1]=4 117 B8R1.5 C[C@H]1CCNCC1=O P13522 [0,0,0,1,0,0|2,0,0]=3 118 B8R1.5 C[C@H]1CCNC[C@@H]1O P12384 [0,0,0,1,0,0|2,0,1]=4 119 B8R1.5 C[C@H]1CCNC[C@@H]1O W19323 [0,0,0,1,0,0|2,0,1]=4 120 B8R1.5 C[C@H]1CCOCC1=O F53480 [0,0,0,1,0,0|2,0,0]=3 121 B8R1.5 NC1CCCCC1O F13372 [0,0,0,1,0,0|2,0,1]=4 122 B8R1.5 N[C@@H]1CCCC[C@@H]1O F53834 [0,0,0,1,0,0|2,0,1]=4 123 B8R1.5 N[C@H]1CCCNC1=O 51548 [0,0,0,1,0,0|2,0,0]=3 124 B8R1.5 O=C1CCNC[C@@H]1Br F13559 [0,0,0,1,0,0|3,0,0]=4 125 B8R1.5 O=C1CCNC[C@@H]1Br F13560 [0,0,0,1,0,0|3,0,0]=4 126 B8R1.5 O=C1CCNC[C@@H]1F P11685 [0,0,0,1,0,0|3,0,0]=4 127 B8R1.5 O=C1OCCC=C1Br AC2797 [0,0,0,1,0,0|1,0,2]=4 128 B8R1.7 CC(=O)C1=NCCC1 H10253 [0,0,0,1,0,0|2,0,1]=4 129 B8R1.7 CC(=O)[C@@H]1CCCN1 F13089 [0,0,0,1,0,0|2,0,0]=3 130 B8R1.7 CC(=O)[C@@H]1CCCO1 74204 [0,0,0,1,0,0|2,0,0]=3 131 B8R1.7 CC(=O)[C@H]1CCNC1 78818 [0,0,0,1,0,0|2,0,0]=3 132 B8R1.7 CC(C)C1CCCC1 T72412 [0,0,0,1,0,0|2,0,1]=4 133 B8R1.7 CC(O)C1CCNC1 72765 [0,0,0,1,0,0|2,0,1]=4 134 B8R1.7 CC(O)C1CCNC1 W10547 [0,0,0,1,0,0|2,0,1]=4 135 B8R1.7 CC(O)[C@@H]1CCCN1 AT26535 [0,0,0,1,0,0|2,0,1]=4 136 B8R1.7 C[C@H](N)C1CCCC1 79900 [0,0,0,1,0,0|2,0,1]=4 137 B8R1.7 C[C@H](N)C1CCCC1 79901 [0,0,0,1,0,0|2,0,1]=4 138 B8R1.7 N=C(N)C1CCCC1 71790 [0,0,0,1,0,0|2,0,0]=3 139 B8R1.7 NC(=O)[C@H]1CCNC1 P11232 [0,0,0,1,0,0|2,0,0]=3 140 B8R1.7 NC(=S)C1CCCC1 N13298 [0,0,0,1,0,0|1,1,0]=3 141 B8R1.7 NC(=S)[C@@H]1CCCO1 W10328 [0,0,0,1,0,0|2,1,0]=4 142 B8R1.7 O=C(Cl)[C@H]1CCOC1 A12769 [0,0,0,1,0,0|2,0,0]=3 143 B8R1.7 O=C(O)[C@@H]1C=CCN1 F10849 [0,0,0,1,0,0|1,0,2]=4 144 B8R1.7 O=C(O)[C@@H]1CCCS1 98590 [0,0,0,1,0,0|1,0,0]=2 145 B8R1.7 O=C(O)[C@@H]1CCCS1 98591 [0,0,0,1,0,0|1,0,0]=2 146 B8R1.7 O=C(O)[C@@H]1CCNO1 AT14856 [0,0,0,1,0,0|2,0,0]=3 147 B8R1.18 CN1C[C@@H](I)CC1=O D79270 [0,0,0,1,0,0|3,0,0]=4 148 B8R1.18 CN1C[C@@H](N)CC1=O AT19106 [0,0,0,1,0,0|3,0,0]=4 149 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21041 [0,0,0,1,0,0|2,0,1]=4 150 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21044 [0,0,0,1,0,0|2,0,1]=4 151 B8R1.18 C[C@H]1CC(=O)N(C)C1 F18257 [0,0,0,1,0,0|2,0,0]=3 152 B8R1.19 C[C@H]1CCOS1(=O)=O D76949 [0,0,0,1,0,0|2,0,1]=4 153 B8R1.23 C[C@H]1C[C@@H](C(=O)O)C1 37681 [0,0,0,1,0,0|0,0,0]=1 154 B8R1.23 NC1CC(C(=O)O)C1 87717 [0,0,0,1,0,0|1,0,0]=2 155 B8R1.30 C=C1C[C@]1(N)C(=O)O C12297 [0,0,0,1,0,0|1,0,2]=4 156 B8R1.43 CCC1CC1C(=O)O AT12378 [0,0,0,1,0,0|0,0,0]=1 157 B8R1.54 N[C@H](C(=O)O)C1CC1 59338 [0,0,0,1,0,0|1,0,0]=2 158 B8R1.78 CC1(C(=O)Cl)CCC1 C77609 [0,0,0,1,0,0|1,0,0]=2 159 B8R1.78 CC1(C(=O)O)CNC1 A50764 [0,0,0,1,0,0|1,0,0]=2 160 B8R1.78 NC(=O)C1(N)CNC1 P13008 [0,0,0,1,0,0|3,0,0]=4 161 B8R1.78 NC1(C(=O)O)COC1 AT13394 [0,0,0,1,0,0|2,0,0]=3 162 B8R0.5 C=CC[C@H](N)CC(=O)O 77811 [0,0,0,0,0,1|1,0,2]=4 163 B8R0.5 CCC[C@H](C)OC(C)=O 73904 [0,0,0,0,0,1|1,0,0]=2 164 B8R0.5 CCC[C@H](N)CC(=O)O N15479 [0,0,0,0,0,1|1,0,0]=2 165 B8R0.5 CCC[C@H](N)CC(=O)O N15480 [0,0,0,0,0,1|1,0,0]=2 166 B5R0.1 C=C(C)CCC D91296 [2,0,0,0,0,0|0,0,1]=3 167 B5R0.1 CC(=O)CCBr D82681 [2,0,0,0,0,0|1,0,1]=4 168 B5R0.1 CCC[C@H](C)N N10856 [2,0,0,0,0,0|1,0,0]=3 169 B5R0.1 CCC[C@H](C)N N15476 [2,0,0,0,0,0|1,0,0]=3 170 B5R0.1 CNCC(C)=O 72642 [2,0,0,0,0,0|1,0,1]=4 171 B5R0.1 CSC[C@H](C)N AT10784 [2,0,0,0,0,0|2,0,0]=4 172 B5R0.1 C[C@H](N)CCO 83613 [2,0,0,0,0,0|2,0,0]=4 173 B5R0.1 C[C@H](N)CCO 83649 [2,0,0,0,0,0|2,0,0]=4 174 B5R0.1 C[C@H](O)CCN D77181 [2,0,0,0,0,0|1,0,0]=3 175 B5R0.1 C[C@H](O)CCN D77194 [2,0,0,0,0,0|1,0,0]=3 176 B5R0.1 C[C@H](O)CNN W10671 [2,0,0,0,0,0|2,0,0]=4 177 B5R0.1 C[C@H](O)CON AT14481 [2,0,0,0,0,0|2,0,0]=4 178 B5R0.1 C[S@](=O)CCN AT24516 [2,0,0,0,0,0|2,0,0]=4 179 B5R0.1 C[S@](=O)CCN AT24517 [2,0,0,0,0,0|2,0,0]=4 180 B5R0.1 C[S@](=O)CCO E72546 [2,0,0,0,0,0|2,0,0]=4 181 B5R0.1 NCCC(=O)O T70551 [2,0,0,0,0,0|1,0,0]=3 182 B5R0.1 NCCC(N)=O AC6190 [2,0,0,0,0,0|2,0,0]=4 183 B5R0.1 NCC[P@H](=O)O S12399 [2,0,0,0,0,0|2,0,0]=4 184 B5R0.1 [2H]C(=O)OCC D98566 [2,0,0,0,0,0|2,0,0]=4 185 B5R0.2 CCCCNN AC6660 [2,0,0,0,0,0|2,0,0]=4 186 B5R0.2 CCCCNO AT14838 [2,0,0,0,0,0|1,0,0]=3 187 B5R0.2 NCCCNO AT14843 [2,0,0,0,0,0|2,0,0]=4 188 B5R0.2 [2H]OCCCC D98922 [2,0,0,0,0,0|2,0,0]=4 189 B5R0.3 C#C[C@@H](C)CC W11641 [2,0,0,0,0,0|1,0,1]=4 190 B5R0.3 CC[C@H](C)CBr D86395 [2,0,0,0,0,0|1,0,1]=4 191 B5R0.3 CC[C@H](C)CN 88661 [2,0,0,0,0,0|1,0,1]=4 192 B5R0.3 CC[C@H](C)CO 88660 [2,0,0,0,0,0|0,0,1]=3 193 B5R0.3 CC[C@H](C)NN AB8698 [2,0,0,0,0,0|2,0,0]=4 194 B5R0.3 CC[C@H](C)ON AT14504 [2,0,0,0,0,0|2,0,0]=4 195 B5R0.3 C[C@@H](CO)CBr C16753 [2,0,0,0,0,0|1,0,1]=4 196 B5R0.3 O=C[C@@H](O)CO C15860 [2,0,0,0,0,0|2,0,0]=4 197 B5R0.3 O=C[C@@H](O)CO S10019 [2,0,0,0,0,0|2,0,0]=4 198 B5R0.5 CC(=O)[C@H](C)N 91522 [2,0,0,0,0,0|2,0,0]=4 199 B5R0.5 CC(C)C(=O)O A11457 [2,0,0,0,0,0|0,0,0]=2 200 B5R0.5 CC(C)S(=O)[O-] AT25017 [2,0,0,0,0,0|1,0,1]=4 201 B5R0.5 CC(C)[13C](=O)[O-] D99296 [2,0,0,0,0,0|0,0,1]=3 202 B5R0.5 CC(C)[S@](=O)[O-] C11403 [2,0,0,0,0,0|1,0,1]=4 203 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [2,0,0,0,0,0|2,0,0]=4 204 B5R0.5 C[C@H](F)C(=O)O 36890 [2,0,0,0,0,0|1,0,0]=3 205 B5R0.5 C[C@H](N)C(N)=O FD21067 [2,0,0,0,0,0|2,0,0]=4 206 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [2,0,0,0,0,0|1,0,0]=3 207 B5R0.5 [2H]C(=O)N(C)C D99052 [2,0,0,0,0,0|2,0,0]=4 208 B7R0.3 CCCC[C@H](N)CO D75114 [1,1,0,0,0,0|1,0,1]=4 209 B7R0.3 CCCC[C@H](N)CO H10583 [1,1,0,0,0,0|1,0,1]=4 210 B7R0.3 CCSC[C@H](C)NN D88052 [1,1,0,0,0,0|2,0,0]=4 211 B7R0.3 C[C@@H](CCCO)NN D88053 [1,1,0,0,0,0|2,0,0]=4 212 B7R0.7 CCC[C@H](N)CCO N15481 [1,1,0,0,0,0|1,0,1]=4 213 B7R0.7 CCC[C@H](N)CCO N15482 [1,1,0,0,0,0|1,0,1]=4 214 B7R0.7 CCS[C@@H](C)CC=O D86335 [1,1,0,0,0,0|1,0,0]=3 215 B7R0.10 CCC(C)C(N)CO D75056 [1,1,0,0,0,0|1,0,1]=4 216 B7R0.10 COC(=O)[C@@H](C)C=O AC6281 [1,1,0,0,0,0|1,0,1]=4 217 B7R0.10 O=C[C@@H](O)[C@@H](O)CO T72661 [1,1,0,0,0,0|2,0,0]=4 218 B7R0.11 C=CC(C)(C)CCC T70796 [1,1,0,0,0,0|1,0,0]=3 219 B7R0.11 CCCC(C)(C)CC T71064 [1,1,0,0,0,0|1,0,1]=4 220 B7R0.11 CCOC(C)(C)C=O F20263 [1,1,0,0,0,0|1,0,0]=3 221 B7R0.11 COCC(C)(C)C=O D84794 [1,1,0,0,0,0|1,0,0]=3 222 B7R0.13 C=C[C@](C)(O)C(=O)O AT23392 [1,1,0,0,0,0|0,0,2]=4 223 B7R0.13 CC(C)(CBr)C(=O)O AC8762 [1,1,0,0,0,0|1,0,0]=3 224 B7R0.13 CC(C)(CCl)C(N)=O AT25939 [1,1,0,0,0,0|2,0,0]=4 225 B7R0.13 CC[C@](C)(N)C(=O)O 75102 [1,1,0,0,0,0|0,0,0]=2 226 B7R0.13 COC(C)(C)C(C)=O S10204 [1,1,0,0,0,0|2,0,0]=4 227 B7R0.13 O=C(O)C(F)(F)CO AT12476 [1,1,0,0,0,0|2,0,0]=4 228 B7R0.13 [2H]C([2H])(CC)C(=O)Cl D99427 [1,1,0,0,0,0|2,0,0]=4 229 B7R0.13 [2H]C([2H])(CC)C(=O)O D98810 [1,1,0,0,0,0|1,0,0]=3 230 B7R0.15 CCC(CC)C(N)=O AC2944 [1,1,0,0,0,0|1,0,0]=3 231 B7R0.15 CC[C@@H](CN)C(=O)O 97589 [1,1,0,0,0,0|0,0,0]=2 232 B7R0.15 COC(OC)C(=O)O AT19758 [1,1,0,0,0,0|1,0,0]=3 233 B7R0.15 NC[C@@H](CO)C(=O)O FD10273 [1,1,0,0,0,0|1,0,0]=3 234 B7R0.16 C=C(C)[C@H](N)C(=O)O N10436 [1,1,0,0,0,0|1,0,1]=4 235 B7R0.16 CC(C)[C@H](F)C(=O)O AT16244 [1,1,0,0,0,0|1,0,0]=3 236 B7R0.4 C#CCNCC(=O)O AT20711 [1,1,0,0,0,0|0,0,2]=4 237 B7R0.4 C#CCOCC(=O)O AT18966 [1,1,0,0,0,0|0,0,2]=4 238 B7R0.4 C#CCSCC(=O)O AT18970 [1,1,0,0,0,0|0,0,2]=4 239 B7R0.4 C=CCOCC(=O)O D77063 [1,1,0,0,0,0|0,0,2]=4 240 B7R0.4 CC(=O)NCCCN AR2174 [1,1,0,0,0,0|2,0,0]=4 241 B7R0.4 CCCCCC(N)=S W19000 [1,1,0,0,0,0|1,1,0]=4 242 B7R0.4 CCNCCC(N)=O A11725 [1,1,0,0,0,0|1,0,0]=3 243 B7R0.4 CC\C=C/CC(=O)O F18341 [1,1,0,0,0,0|0,0,1]=3 244 B7R0.4 CNCCCC(N)=O AB11605 [1,1,0,0,0,0|1,0,0]=3 245 B7R0.4 CNCCNC(C)=O C77870 [1,1,0,0,0,0|2,0,0]=4 246 B7R0.4 COCCC[N+](=O)[O-] E70181 [1,1,0,0,0,0|1,0,1]=4 247 B7R0.4 COC\C=C\C(=O)O P17072 [1,1,0,0,0,0|0,0,2]=4 248 B7R0.4 C[S@](=O)CCCCN 13216 [1,1,0,0,0,0|2,0,0]=4 249 B7R0.4 NC(=O)CCCCBr AC9465 [1,1,0,0,0,0|1,0,0]=3 250 B7R0.4 NC(=O)CCCCCl AC5718 [1,1,0,0,0,0|1,0,0]=3 251 B7R0.4 NCCCCC(N)=O AC3685 [1,1,0,0,0,0|1,0,0]=3 252 B7R0.4 NCCSCC(=O)O AT25571 [1,1,0,0,0,0|1,0,0]=3 253 B7R0.4 O=C(Cl)COCCCl AT18762 [1,1,0,0,0,0|2,0,0]=4 254 B7R0.6 C=C(Br)CCC(=O)O C11119 [1,1,0,0,0,0|0,0,2]=4 255 B7R0.6 CC(=S)NCC(=O)O D92690 [1,1,0,0,0,0|1,0,1]=4 256 B7R0.6 C[S+](C)CCC(=O)[O-] F16477 [1,1,0,0,0,0|1,0,1]=4 257 B9R0.4 CCCC[C@H](N)CC(=O)O N14199 [0,1,0,0,0,1|1,0,0]=3 258 B9R0.4 CCCC[C@H](N)CC(=O)O N14200 [0,1,0,0,0,1|1,0,0]=3 259 B9R0.6 CCC[C@H](N)C(O)C(=O)O 81432 [0,1,0,0,0,1|1,0,0]=3 260 B9R0.14 CC(=O)N[C@H](CO)CCO AB10263 [0,1,0,0,0,1|2,0,0]=4 261 B9R0.34 CCC[C@H](N)CC(=O)OC N15477 [0,1,0,0,0,1|1,0,0]=3 262 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52003 [0,1,0,0,0,1|1,0,0]=3 263 B9R0.58 C[C@](O)(CCO)CC(=O)O AT21014 [0,1,0,0,0,1|1,0,0]=3 264 B9R0.27 CCC(=O)[C@H](Cl)C(=O)OC D86386 [0,2,0,0,0,0|1,0,1]=4 265 B9R0.27 CC[C@H](C)[C@H](N)C(=O)NO FD21828 [0,2,0,0,0,0|1,0,0]=3 266 B9R0.41 CCC(CC)[C@H](N)C(=O)O AT24642 [0,2,0,0,0,0|1,0,0]=3 267 B9R0.41 CCC(CC)[C@H](N)C(=O)O AT24735 [0,2,0,0,0,0|1,0,0]=3 268 B9R0.41 CCC(CC)[C@H](N)C(=O)O AT24737 [0,2,0,0,0,0|1,0,0]=3 269 B9R0.41 CCN(CC)[C@@H](C)C(=O)O 93845 [0,2,0,0,0,0|1,0,0]=3 270 B9R0.41 CCN(CC)[C@@H](C)C(=O)O 93846 [0,2,0,0,0,0|1,0,0]=3 271 B9R0.8 C=CCC[C@H](N)C(=O)OC AT15758 [0,2,0,0,0,0|1,0,1]=4 272 B9R0.60 COC(=O)C(C)(C)CC#N AT25865 [0,2,0,0,0,0|1,0,1]=4 273 B9R0.60 COC[C@](C)(N)C(=O)OC AT12795 [0,2,0,0,0,0|1,0,0]=3 274 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50387 [0,2,0,0,0,0|1,0,1]=4 275 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50388 [0,2,0,0,0,0|1,0,1]=4 276 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50389 [0,2,0,0,0,0|1,0,1]=4 277 B9R0.7 O=C(O)CC[C@H](O)C(=O)O FD21404 [0,2,0,0,0,0|1,0,1]=4 278 B9R0.7 [15NH2]C(=O)CC[C@H]([15NH2])C(=O)O 41401 [0,2,0,0,0,0|1,0,1]=4 279 B9R0.13 CCCC[C@@H](CO)C(=O)O 62404 [0,2,0,0,0,0|0,0,0]=2 280 B9R0.13 CCCC[C@H](NC)C(=O)O AT16731 [0,2,0,0,0,0|0,0,0]=2 281 B9R0.13 CCCC[C@H](NC)C(=O)O C15089 [0,2,0,0,0,0|0,0,0]=2 282 B9R0.13 CCCC[C@H](OC)C(=O)O AC6557 [0,2,0,0,0,0|0,0,0]=2 283 B9R0.42 CNC(=O)N[C@@H](C)C(=O)O AT23080 [0,2,0,0,0,0|1,0,1]=4 284 B9R0.42 COC(=O)C[C@H](C)C(=O)O FD10315 [0,2,0,0,0,0|0,0,1]=3 285 B9R0.42 COC(=O)C[C@H](O)C(=O)O AT10894 [0,2,0,0,0,0|1,0,1]=4 286 B9R0.42 COC(=O)N[C@@H](C)C(=O)O 93826 [0,2,0,0,0,0|1,0,1]=4 287 B9R0.47 CCCCCC(=O)C(=O)O A11260 [0,2,0,0,0,0|1,0,1]=4 288 B9R0.47 NCCCC[C@H]([15NH2])C(=O)O D98677 [0,2,0,0,0,0|1,0,0]=3 289 B9R0.47 [N-]=[N+]=NCC[C@H](N)C(=O)O C70032 [0,2,0,0,0,0|2,0,0]=4 290 B9R0.51 CCCC[C@](C)(O)C(=O)O D86692 [0,2,0,0,0,0|0,0,0]=2 291 B9R0.51 [2H]C([2H])(CCCC)C(=O)O D97875 [0,2,0,0,0,0|1,0,0]=3 292 B9R0.51 [2H][C@](N)(CCSC)C(=O)O D97873 [0,2,0,0,0,0|1,0,0]=3 293 B9R0.11 C=C(C)CC(C)(C)C(=O)O E72364 [0,2,0,0,0,0|0,0,1]=3 294 B9R0.11 CC(C)(CC(F)F)C(=O)O AT15947 [0,2,0,0,0,0|1,0,0]=3 295 B9R0.11 CC(C)C[C@](C)(N)C(=O)O FD21917 [0,2,0,0,0,0|0,0,0]=2 296 B9R0.11 CC(C)C[C@](C)(O)C(=O)O C15677 [0,2,0,0,0,0|0,0,0]=2 297 B9R0.11 C[C@](O)(CC(=O)O)C(=O)O AT23394 [0,2,0,0,0,0|1,0,1]=4 298 B9R0.74 CN[C@@](C)(COC)C(=O)O AT12804 [0,2,0,0,0,0|1,0,0]=3 299 B9R0.15 CCC[C@H](OCC)C(=O)O AC7206 [0,2,0,0,0,0|0,0,0]=2 300 B9R0.15 CCOC(OCC)C(=O)O AT19756 [0,2,0,0,0,0|1,0,0]=3 301 B9R0.15 COCC(COC)C(=O)O C16755 [0,2,0,0,0,0|1,0,0]=3 302 B9R0.33 CCC[C@H](C(=O)O)C(C)C F19287 [0,2,0,0,0,0|0,0,0]=2 303 B9R0.33 CCO[C@H](C(=O)O)C(C)C AC6941 [0,2,0,0,0,0|1,0,0]=3 304 B9R0.39 CC(=O)N[C@@H](CO)C(=O)O W10597 [0,2,0,0,0,0|1,0,1]=4 305 B9R0.39 CC(C)C[C@@H](CN)C(=O)O 28116 [0,2,0,0,0,0|0,0,0]=2 306 B9R0.39 CN[C@@H](CC(C)C)C(=O)O AT23631 [0,2,0,0,0,0|0,0,0]=2 307 B9R0.57 C[C@H](NS(C)(=O)=O)C(=O)O AT10436 [0,2,0,0,0,0|2,0,0]=4 308 B9R0.57 C[C@H](NS(C)(=O)=O)C(=O)O AT10471 [0,2,0,0,0,0|2,0,0]=4 309 B7R1.1 CCC1CCCC1 T71889 [1,0,0,1,0,0|1,0,1]=4 310 B7R1.1 NOC1CCCC1 97656 [1,0,0,1,0,0|2,0,0]=4 311 B7R1.1 OC[C@H]1CCCN1 11147 [1,0,0,1,0,0|1,0,1]=4 312 B7R1.1 ONC1CCCC1 33366 [1,0,0,1,0,0|1,0,0]=3 313 B7R1.1 ONC1CCCC1 33756 [1,0,0,1,0,0|1,0,0]=3 314 B7R1.2 CC1CNC(C)C1 83923 [1,0,0,1,0,0|1,0,1]=4 315 B7R1.2 C[C@H]1CC[C@@H](C)C1 T70658 [1,0,0,1,0,0|1,0,1]=4 316 B7R1.3 C[C@H]1CCCCN1 N14212 [1,0,0,1,0,0|2,0,0]=4 317 B7R1.3 C[C@H]1CCCNC1 F14484 [1,0,0,1,0,0|1,0,1]=4 318 B7R1.3 N[C@@H]1C=CCCC1 AB10372 [1,0,0,1,0,0|2,0,0]=4 319 B7R1.3 N[C@H]1CCCOC1 F31015 [1,0,0,1,0,0|1,0,1]=4 320 B7R1.3 N[C@H]1CCCOC1 P11042 [1,0,0,1,0,0|1,0,1]=4 321 B7R1.4 CC1CNCC1O 72148 [1,0,0,1,0,0|1,0,1]=4 322 B7R1.4 CC1CNCC1O AT22587 [1,0,0,1,0,0|1,0,1]=4 323 B7R1.4 C[C@@H]1CCC[C@@H]1N 97379 [1,0,0,1,0,0|1,0,1]=4 324 B7R1.4 C[C@H]1CCNC1=O C74322 [1,0,0,1,0,0|1,0,0]=3 325 B7R1.4 C[C@H]1CNCC1=O F13737 [1,0,0,1,0,0|1,0,0]=3 326 B7R1.4 C[C@H]1COCC1=O AT13358 [1,0,0,1,0,0|1,0,0]=3 327 B7R1.4 N[C@@H]1CCC[C@@H]1O P12481 [1,0,0,1,0,0|1,0,1]=4 328 B7R1.4 N[C@H]1CCOC1=O S11138 [1,0,0,1,0,0|2,0,0]=4 329 B7R1.4 O=C1CCCC1=O AC2232 [1,0,0,1,0,0|1,0,1]=4 330 B7R1.4 O[C@H]1CCC[C@@H]1O W19719 [1,0,0,1,0,0|1,0,1]=4 331 B7R1.6 CCNC1COC1 F51700 [1,0,0,1,0,0|1,0,1]=4 332 B7R1.6 ICCC1COC1 AC4775 [1,0,0,1,0,0|1,0,1]=4 333 B7R1.9 NC[C@@H]1C[C@@H]1CO AT20747 [1,0,0,1,0,0|1,0,1]=4 334 B7R1.9 OC[C@H]1C[C@@H]1CO AT12391 [1,0,0,1,0,0|1,0,1]=4 335 B7R1.10 C=C1CC(C=O)C1 55091 [1,0,0,1,0,0|0,0,2]=4 336 B7R1.10 N[C@H]1C[C@H](CO)C1 P12115 [1,0,0,1,0,0|1,0,1]=4 337 B7R1.22 N[C@@H](CO)C1CC1 AT25644 [1,0,0,1,0,0|1,0,1]=4 338 B7R1.22 N[C@@H](CO)C1CC1 N11216 [1,0,0,1,0,0|1,0,1]=4 339 B7R1.25 CC1(C=O)CCC1 90943 [1,0,0,1,0,0|0,0,0]=2 340 B7R1.25 CC1(CO)CSC1 D75149 [1,0,0,1,0,0|1,0,1]=4 341 B7R1.12 NC(=O)[C@@H]1C[C@@H]1F CS3444 [1,0,0,1,0,0|2,0,0]=4 342 B7R1.12 NC(=O)[C@H]1C[C@@H]1F CS3447 [1,0,0,1,0,0|2,0,0]=4 343 B7R1.18 NC(=O)C1CNC1 E73179 [1,0,0,1,0,0|2,0,0]=4 344 B7R1.18 NC(=O)C1COC1 D86258 [1,0,0,1,0,0|2,0,0]=4 345 B7R1.18 NC(=S)C1CCC1 N12939 [1,0,0,1,0,0|1,1,0]=4 346 B7R1.19 CC(=O)C1(F)CC1 W10354 [1,0,0,1,0,0|2,0,0]=4 347 B7R1.19 O=C(O)C1(Cl)CC1 96431 [1,0,0,1,0,0|1,0,0]=3 348 B7R1.19 [2H]C1(C(=O)O)CC1 D99317 [1,0,0,1,0,0|1,0,0]=3 349 B7R1.20 CC(=O)CC1CC1 N12620 [1,0,0,1,0,0|1,0,0]=3 350 B9R1.7 CNC[C@H]1CCC(=O)N1 AT13580 [0,0,0,1,0,1|2,0,0]=4 351 B9R1.7 O=C1CC[C@H](CCO)N1 AT10892 [0,0,0,1,0,1|2,0,0]=4 352 B9R1.13 CC(=O)C=C1CCCC1 F13249 [0,0,0,1,0,1|1,0,1]=4 353 B9R1.13 CC(=O)CC1CCCC1 N12760 [0,0,0,1,0,1|1,0,0]=3 354 B9R1.13 CC(=O)CN1CCCC1 F50500 [0,0,0,1,0,1|2,0,0]=4 355 B9R1.13 O=C(O)CC1SCCS1 AT15646 [0,0,0,1,0,1|2,0,0]=4 356 B9R1.13 O=C(O)C[C@H]1CCNC1 P11648 [0,0,0,1,0,1|1,0,0]=3 357 B9R1.13 OB(O)CC1CCCC1 A51283 [0,0,0,1,0,1|1,0,1]=4 358 B9R1.34 CC1CC(=O)CC(C)N1 F12422 [0,0,0,1,0,1|2,0,0]=4 359 B9R1.34 CC1CC(=O)CC(C)S1 89934 [0,0,0,1,0,1|2,0,0]=4 360 B9R1.34 C[C@H]1CC(=O)C[C@@H](C)N1 S11085 [0,0,0,1,0,1|2,0,0]=4 361 B9R1.34 C[C@H]1CC(=O)C[C@H](C)O1 P14538 [0,0,0,1,0,1|2,0,0]=4 362 B9R1.41 C[C@@H]1OCC[C@@H]1C(=O)O W10213 [0,0,0,1,0,1|1,0,0]=3 363 B9R1.41 C[C@H]1CNC[C@@H]1C(=O)O AT17205 [0,0,0,1,0,1|1,0,0]=3 364 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O AT13997 [0,0,0,1,0,1|1,0,0]=3 365 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O AT13975 [0,0,0,1,0,1|1,0,0]=3 366 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1F D97117 [0,0,0,1,0,1|2,0,0]=4 367 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1O P14778 [0,0,0,1,0,1|2,0,0]=4 368 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1O P16430 [0,0,0,1,0,1|2,0,0]=4 369 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O P14685 [0,0,0,1,0,1|2,0,0]=4 370 B9R1.48 CN1CCCNC(=O)C1 AT20054 [0,0,0,1,0,1|2,0,0]=4 371 B9R1.53 CC(=O)N[C@H]1C[C@H](N)C1 W10919 [0,0,0,1,0,1|2,0,0]=4 372 B9R1.53 NC1CN(CC(=O)O)C1 AT21897 [0,0,0,1,0,1|2,0,0]=4 373 B9R1.171 NC1(CC(=O)O)COC1 P13084 [0,0,0,1,0,1|2,0,0]=4 374 B9R1.3 CN1CCC[C@H](N)C1=O P11331 [0,1,0,1,0,0|2,0,0]=4 375 B9R1.3 C[C@@H]1NCCN(C)C1=O C14663 [0,1,0,1,0,0|2,0,0]=4 376 B9R1.3 C[C@@H]1NCCN(C)C1=O F53792 [0,1,0,1,0,0|2,0,0]=4 377 B9R1.3 C[C@@H]1NCCN(C)C1=O F53796 [0,1,0,1,0,0|2,0,0]=4 378 B9R1.37 CC1=C(O)[C@H](C)OC1=O 91383 [0,1,0,1,0,0|0,0,2]=4 379 B9R1.96 CCC1CN[C@@H]1C(=O)O P15219 [0,1,0,1,0,0|0,0,0]=2 380 B9R1.101 COC(=O)[C@@H](N)C1CC1 D77035 [0,1,0,1,0,0|1,0,0]=3 381 B9R1.110 C[C@@H](C(=O)O)N1CCC1 AT24076 [0,1,0,1,0,0|0,0,0]=2 382 B9R1.110 N[C@H](C(=O)O)C1CCC1 F51887 [0,1,0,1,0,0|1,0,0]=3 383 B9R1.110 O=C(O)[C@@H](Br)C1CCC1 D79277 [0,1,0,1,0,0|1,0,0]=3 384 B9R1.5 CN1CCNCCC1=O AT20060 [0,1,0,1,0,0|2,0,0]=4 385 B9R1.5 C[C@@H]1OCCCNC1=O 73063 [0,1,0,1,0,0|1,0,0]=3 386 B9R1.5 N[C@H]1CSCCNC1=O C16734 [0,1,0,1,0,0|2,0,0]=4 387 B9R1.5 O=C1CCCCC[C@@H]1Br AT20921 [0,1,0,1,0,0|2,0,0]=4 388 B9R1.5 O=C1CCCCC[C@@H]1Cl T71318 [0,1,0,1,0,0|2,0,0]=4 389 B9R1.5 O=C1CCNCC[C@@H]1Br C90706 [0,1,0,1,0,0|2,0,0]=4 390 B9R1.5 O=C1NCCCC[C@@H]1Br F50955 [0,1,0,1,0,0|2,0,0]=4 391 B9R1.11 C#CC(=O)C1CCCC1 88682 [0,1,0,1,0,0|1,0,0]=3 392 B9R1.11 C=C[C@@H](O)C1CCCC1 F52271 [0,1,0,1,0,0|1,0,1]=4 393 B9R1.11 CCC(=O)C1CCCC1 F53464 [0,1,0,1,0,0|1,0,0]=3 394 B9R1.11 CNC(=O)[C@@H]1CCCN1 C78390 [0,1,0,1,0,0|2,0,0]=4 395 B9R1.11 CNC(=O)[C@@H]1CCCN1 C78509 [0,1,0,1,0,0|2,0,0]=4 396 B9R1.11 CNC(=O)[C@H]1CCNC1 AT18760 [0,1,0,1,0,0|2,0,0]=4 397 B9R1.11 CNC(=O)[C@H]1CCNC1 AT18761 [0,1,0,1,0,0|2,0,0]=4 398 B9R1.11 COC(=O)[C@@H]1CSCN1 D74074 [0,1,0,1,0,0|2,0,0]=4 399 B9R1.11 COC(=O)[C@H]1CCNC1 C15796 [0,1,0,1,0,0|1,0,0]=3 400 B9R1.11 NC[C@H](O)C1CCCC1 W15961 [0,1,0,1,0,0|1,0,1]=4 401 B9R1.11 N[C@@H](CO)C1CCCC1 N11290 [0,1,0,1,0,0|1,0,1]=4 402 B9R1.11 N[C@@H](CO)C1CCCC1 N11334 [0,1,0,1,0,0|1,0,1]=4 403 B9R1.11 O=C(CBr)N1CCCC1 T71443 [0,1,0,1,0,0|2,0,0]=4 404 B9R1.15 CCC1CCCCC1O D90497 [0,1,0,1,0,0|1,0,1]=4 405 B9R1.15 CCN1CCCNC1=O AT26678 [0,1,0,1,0,0|2,0,0]=4 406 B9R1.15 CC[C@H]1CNCCC1=O O11002 [0,1,0,1,0,0|2,0,0]=4 407 B9R1.15 CO[C@H]1CCCC[C@@H]1O A12017 [0,1,0,1,0,0|1,0,1]=4 408 B9R1.15 NCC1CCCCC1O C77667 [0,1,0,1,0,0|1,0,1]=4 409 B9R1.15 O=C1CCCC[C@@H]1CO F18113 [0,1,0,1,0,0|1,0,0]=3 410 B9R1.15 O=C[C@@H]1CCCCC1=O AT23975 [0,1,0,1,0,0|1,0,1]=4 411 B9R1.33 COC[C@H]1CCNC1=O AT19084 [0,1,0,1,0,0|2,0,0]=4 412 B9R1.33 O=C1NCC[C@@H]1CCO AT19068 [0,1,0,1,0,0|2,0,0]=4 413 B9R1.33 O=C1OCCN1CCBr AT18747 [0,1,0,1,0,0|2,0,0]=4 414 B9R1.69 CN1CC[C@H](N)CC1=O P10312 [0,1,0,1,0,0|2,0,0]=4 415 B9R1.69 C[C@H]1CN(C)C(=O)CN1 F19683 [0,1,0,1,0,0|2,0,0]=4 416 B9R1.69 C[C@H]1CN(C)C(=O)CN1 P10819 [0,1,0,1,0,0|2,0,0]=4 417 B9R1.82 CNC(=O)C1CC(O)C1 C14153 [0,1,0,1,0,0|2,0,0]=4 418 B9R1.82 COC(=O)C1CC(N)C1 D78846 [0,1,0,1,0,0|1,0,0]=3 419 B9R1.82 COC(=O)N1CC(N)C1 AT23057 [0,1,0,1,0,0|2,0,0]=4 420 B9R1.82 COC(=O)N1CC(O)C1 P17177 [0,1,0,1,0,0|2,0,0]=4 421 B9R1.82 COC(=O)[C@H]1C[C@H](Br)C1 38015 [0,1,0,1,0,0|1,0,0]=3 422 B9R1.82 COC(=O)[C@H]1C[C@H](N)C1 P12407 [0,1,0,1,0,0|1,0,0]=3 423 B9R1.88 C#CC1CC1C(=O)OC 58313 [0,1,0,1,0,0|0,0,2]=4 424 B9R1.88 COC(=O)C1CC1C#N P14710 [0,1,0,1,0,0|1,0,1]=4 425 B9R1.88 COC(=O)C1CC1CO D73969 [0,1,0,1,0,0|1,0,0]=3 426 B9R1.88 COC(=O)[C@H]1C[C@@H]1C=O AT23980 [0,1,0,1,0,0|1,0,1]=4 427 B9R1.186 COC(=O)C1(C)CCC1 57445 [0,1,0,1,0,0|0,0,0]=2 428 B9R1.186 COC(=O)C1(O)CNC1 AC2419 [0,1,0,1,0,0|2,0,0]=4 429 B9R1.6 CC(=O)[C@@H]1CCCCN1 F16683 [0,1,0,1,0,0|1,0,0]=3 430 B9R1.6 CC(=O)[C@H]1CCCNC1 P11325 [0,1,0,1,0,0|1,0,0]=3 431 B9R1.6 CC(=O)[C@H]1CCCOC1 AT13308 [0,1,0,1,0,0|1,0,0]=3 432 B9R1.6 C[C@H](O)C1CCCCC1 D77196 [0,1,0,1,0,0|1,0,1]=4 433 B9R1.6 NC(=O)N1CCNCC1 D76637 [0,1,0,1,0,0|2,0,0]=4 434 B9R1.6 NC(=O)N1CCOCC1 F14225 [0,1,0,1,0,0|2,0,0]=4 435 B9R1.6 NC(=O)[C@@H]1CCCCN1 CS3415 [0,1,0,1,0,0|1,0,0]=3 436 B9R1.6 NC(=O)[C@@H]1CNCCO1 W13722 [0,1,0,1,0,0|2,0,0]=4 437 B9R1.6 NC(=O)[C@@H]1COCCN1 F17613 [0,1,0,1,0,0|2,0,0]=4 438 B9R1.6 NC(=O)[C@@H]1COCCN1 F19100 [0,1,0,1,0,0|2,0,0]=4 439 B9R1.6 O=C(O)C1=CCCNC1 C10916 [0,1,0,1,0,0|0,0,2]=4 440 B9R1.6 O=C(O)C1=CCCNC1 F13202 [0,1,0,1,0,0|0,0,2]=4 441 B9R1.6 O=C(O)C1=CCCOC1 SC1721 [0,1,0,1,0,0|0,0,2]=4 442 B9R1.6 O=C(O)[C@@H]1CCCCS1 90959 [0,1,0,1,0,0|0,0,0]=2 443 B9R1.6 O=C(O)[C@@H]1CCCNN1 50467 [0,1,0,1,0,0|1,0,0]=3 444 B9R1.6 O=C(O)[C@@H]1CSCCN1 77694 [0,1,0,1,0,0|1,0,0]=3 445 B9R1.23 CN1C[C@H](CBr)OC1=O W13271 [0,1,0,1,0,0|1,0,0]=3 446 B9R1.23 CN1C[C@H](CBr)OC1=O W13272 [0,1,0,1,0,0|1,0,0]=3 447 B9R1.35 CC(=O)N1CC[C@H](N)C1 C72166 [0,1,0,1,0,0|2,0,0]=4 448 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53665 [0,1,0,1,0,0|1,0,1]=4 449 B9R1.35 CC1=NO[C@H](C(=O)O)C1 H10561 [0,1,0,1,0,0|1,0,1]=4 450 B9R1.35 CN1CC[C@H](C(=O)O)C1 P14492 [0,1,0,1,0,0|0,0,0]=2 451 B9R1.35 C[C@H]1CC[C@@H](C(=O)O)N1 AT11433 [0,1,0,1,0,0|1,0,0]=3 452 B9R1.35 NC1CNC(C(=O)O)C1 F19644 [0,1,0,1,0,0|1,0,0]=3 453 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 86111 [0,1,0,1,0,0|0,0,2]=4 454 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 AC1030 [0,1,0,1,0,0|0,0,0]=2 455 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 S11069 [0,1,0,1,0,0|0,0,0]=2 456 B9R1.35 N[C@H]1CN[C@H](C(=O)O)C1 C15010 [0,1,0,1,0,0|1,0,0]=3 457 B9R1.35 N[C@H]1CN[C@H](C(=O)O)C1 C74364 [0,1,0,1,0,0|1,0,0]=3 458 B9R1.35 O=C(O)C1CC(F)CN1 39473 [0,1,0,1,0,0|1,0,0]=3 459 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 P13403 [0,1,0,1,0,0|1,0,0]=3 460 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 P14546 [0,1,0,1,0,0|1,0,0]=3 461 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 P10236 [0,1,0,1,0,0|1,0,0]=3 462 B9R1.35 O=C(O)[C@@H]1C[C@H](S)CN1 P11252 [0,1,0,1,0,0|1,0,0]=3 463 B9R1.35 O=C1C[C@H](C(=O)O)CN1 P15832 [0,1,0,1,0,0|1,0,1]=4 464 B9R1.40 C[C@H]1CNCCS1(=O)=O AT10753 [0,1,0,1,0,0|1,0,1]=4 465 B9R1.40 C[C@H]1CNCCS1(=O)=O AT10754 [0,1,0,1,0,0|1,0,1]=4 466 B9R1.40 C[C@H]1CNCCS1(=O)=O D75214 [0,1,0,1,0,0|1,0,1]=4 467 B9R1.95 CC(=O)N1CC(CN)C1 AB10325 [0,1,0,1,0,0|2,0,0]=4 468 B9R1.163 CC1(C(=O)O)CSSC1 C15279 [0,1,0,1,0,0|1,0,0]=3 469 B9R1.163 C[C@]1(C(=O)O)CCNC1 D72045 [0,1,0,1,0,0|0,0,0]=2 470 B9R1.163 N[C@@]1(C(=O)O)CCNC1 F19622 [0,1,0,1,0,0|1,0,0]=3 471 B9R1.163 O=C(O)[C@]1(F)CCNC1 P12597 [0,1,0,1,0,0|1,0,0]=3 472 B9R1.163 O=C(O)[C@]1(O)CCNC1 32143 [0,1,0,1,0,0|1,0,0]=3 473 B9R1.163 O=C(O)[C@]1(O)CCOC1 F53622 [0,1,0,1,0,0|1,0,0]=3 474 B9R1.163 [2H][C@@]1(C(=O)O)CCCN1 D98940 [0,1,0,1,0,0|1,0,0]=3 475 B9R1.152 O=C1CC(F)(C(=O)O)C1 F53583 [0,1,0,1,0,0|1,0,1]=4 476 B9R1.179 C#CCC1(C(=O)O)CC1 AT12379 [0,1,0,1,0,0|0,0,2]=4 477 B9R1.179 O=C(O)C1(CCO)CC1 33437 [0,1,0,1,0,0|1,0,0]=3 478 B9R1.19 NS(=O)(=O)C1CCCC1 C77560 [0,1,0,1,0,0|1,0,1]=4 479 B9R1.19 O=S(=O)([O-])C1CCCC1 AC6957 [0,1,0,1,0,0|1,0,1]=4 480 B9R1.143 CC1(S(=O)(=O)Cl)CCC1 AT13280 [0,1,0,1,0,0|1,0,1]=4 481 B9R1.24 O=S1(=O)CCC[C@@H]1CO AT13048 [0,1,0,1,0,0|1,0,1]=4 482 B9R1.119 O=C(O)C1(CBr)CCC1 F31329 [0,1,0,1,0,0|0,0,0]=2 483 B9R1.119 O=C(O)C1(CO)COC1 AC1691 [0,1,0,1,0,0|1,0,0]=3 484 B9R1.36 C[C@H]1CC(C)(C)NC1=O AT26047 [0,1,0,1,0,0|1,0,0]=3 485 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O P18271 [0,1,0,1,0,0|1,0,1]=4 486 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(F)F AT10668 [0,1,0,1,0,0|1,0,0]=3 487 B9R1.164 CC1(O)CC(C(=O)O)C1 27418 [0,1,0,1,0,0|0,0,0]=2 488 B9R1.164 O=C(Cl)C1CC(F)(F)C1 C77516 [0,1,0,1,0,0|2,0,0]=4 489 B9R1.164 O=C(O)C1CC(Cl)(Cl)C1 AT13244 [0,1,0,1,0,0|1,0,0]=3 490 B9R1.169 CC1(C)C[C@@]1(Br)C(=O)O AT12983 [0,1,0,1,0,0|1,0,0]=3 491 B9R1.169 CC1(C)C[C@@]1(F)C(=O)O AT12982 [0,1,0,1,0,0|1,0,0]=3 492 B9R1.169 CC1(C)C[C@]1(C)C(=O)O AT12979 [0,1,0,1,0,0|0,0,0]=2 493 B9R1.169 N[C@@]1(C(=O)O)CC1(F)F P12474 [0,1,0,1,0,0|2,0,0]=4 494 B9R1.169 N[C@@]1(C(=O)O)CC1(F)F P12485 [0,1,0,1,0,0|2,0,0]=4 495 B9R2.39 CC1=CC2CCC1C2 75573 [0,0,0,2,0,0|2,0,0]=4 496 B9R2.39 O=C1OC2CCC1C2 P17974 [0,0,0,2,0,0|0,0,0]=2 497 B9R2.7 O=C1N[C@H]2CCC[C@@H]12 F12974 [0,0,0,2,0,0|1,0,0]=3 498 B9R2.36 O=C1CC[C@H]1C2CC2 84016 [0,0,0,2,0,0|1,0,0]=3 499 B9R2.140 O=C1CCC12CCC2 84852 [0,0,0,2,0,0|1,0,0]=3 500 B9R2.140 O=C1NCC12CCC2 AT19038 [0,0,0,2,0,0|1,0,0]=3 501 B9R2.140 O[C@H]1CCC12CCC2 84851 [0,0,0,2,0,0|1,0,1]=4