0 B7R0.6 C=C(Br)CCC(=O)O C11119 [0,0,0,0,0,0|1,0,2]=3 1 B7R0.6 CC(=O)NN=C(C)C C12737 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.6 CC(=S)NCC(=O)O D92690 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.6 CC(C)CC[C@H](C)N C11213 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.6 CC(C)OC[C@H](C)O T72421 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.6 CC(C)\C=C\[N+](=O)[O-] 72146 [0,0,0,0,0,0|1,0,3]=4 6 B7R0.6 C[S+](C)CCC(=O)[O-] F16477 [0,0,0,0,0,0|1,0,1]=2 7 B6R0.4 C#CCCN(C)C AC9551 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.4 C=C(C)CCCO 71061 [1,0,0,0,0,0|0,0,3]=4 9 B6R0.4 CC#CCC(=O)O AT21835 [1,0,0,0,0,0|0,0,2]=3 10 B6R0.4 CC(C)CCNN AC3937 [1,0,0,0,0,0|2,0,0]=3 11 B6R0.4 CC(C)OCCS AT13760 [1,0,0,0,0,0|1,1,1]=4 12 B6R0.4 CCCNC(=S)[S-] I11294 [1,0,0,0,0,0|1,2,0]=4 13 B6R0.4 CCNCC(=O)O T72729 [1,0,0,0,0,0|1,0,0]=2 14 B6R0.4 CCNC[C@H](C)O 91070 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.4 CCONC(C)=O AT24904 [1,0,0,0,0,0|3,0,0]=4 16 B6R0.4 CN(C)CCNN W16036 [1,0,0,0,0,0|3,0,0]=4 17 B6R0.4 CNCCC(N)=O C78256 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.4 COCOC(C)=O D72003 [1,0,0,0,0,0|3,0,0]=4 19 B6R0.4 C[C@H](N)CCCO AT20758 [1,0,0,0,0,0|1,0,1]=3 20 B6R0.4 C[C@H](O)CCC#N F51113 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.4 C[C@H](O)CCCBr A11305 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.4 C[C@H](O)CCCN AT20756 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.4 NC(=O)CCCO AT20755 [1,0,0,0,0,0|2,0,0]=3 24 B6R0.4 NCCCC(=O)O T70552 [1,0,0,0,0,0|1,0,0]=2 25 B6R0.4 NCCCC(N)=O AC5898 [1,0,0,0,0,0|2,0,0]=3 26 B6R0.4 NOCCC(=O)O AT14539 [1,0,0,0,0,0|2,0,0]=3 27 B6R0.4 O=C(Cl)OCCF AT25498 [1,0,0,0,0,0|3,0,0]=4 28 B6R0.4 O=[N+]([O-])CCCO A12344 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.4 [2H][C@H](Br)CCCC D99408 [1,0,0,0,0,0|2,0,1]=4 30 B8R0.9 C=CC(=O)NC[C@H](C)O AC9846 [0,1,0,0,0,0|3,0,0]=4 31 B8R0.9 CC(=O)OC[C@@H](O)CO A10893 [0,1,0,0,0,0|3,0,0]=4 32 B8R0.9 CC(C)CC[C@H](N)CO AT16865 [0,1,0,0,0,0|1,0,1]=3 33 B8R0.9 CC(C)CNC(=O)CN F21149 [0,1,0,0,0,0|2,0,0]=3 34 B8R0.9 CCC(C)CCC(C)N C14677 [0,1,0,0,0,0|2,0,1]=4 35 B8R0.9 CNC(=O)NCC(=O)O AT23077 [0,1,0,0,0,0|2,0,1]=4 36 B8R0.9 COC(=O)\C=C\C(C)C AC9583 [0,1,0,0,0,0|0,0,2]=3 37 B8R0.9 [15NH2]CC(=O)CCC(=O)O D98679 [0,1,0,0,0,0|1,0,1]=3 38 B8R0.23 CC(C)O[C@@H](C)C(=O)O AT22894 [0,1,0,0,0,0|1,0,0]=2 39 B8R0.23 CC(C)[C@@H](N)CN(C)C C78255 [0,1,0,0,0,0|3,0,0]=4 40 B8R0.23 CC(C)[C@@H](N)CN(C)C C78460 [0,1,0,0,0,0|3,0,0]=4 41 B8R0.23 CC(C)[C@@H](N)CN(C)C C78501 [0,1,0,0,0,0|3,0,0]=4 42 B8R0.23 CC(C)[C@@H](O)C[N+](=O)[O-] V10283 [0,1,0,0,0,0|1,0,1]=3 43 B8R0.23 CN(C)C[C@H](N)C(=O)O 51291 [0,1,0,0,0,0|1,0,0]=2 44 B8R0.23 CN(C)C[C@H](N)C(=O)O D75181 [0,1,0,0,0,0|1,0,0]=2 45 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O AC8171 [0,1,0,0,0,0|1,0,0]=2 46 B8R0.23 NC(=O)[C@@H](N)CC(=O)O FD21180 [0,1,0,0,0,0|2,0,1]=4 47 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] C15723 [0,1,0,0,0,0|2,0,1]=4 48 B8R0.23 N[C@@H](CC(F)F)C(=O)O F53560 [0,1,0,0,0,0|2,0,0]=3 49 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 12185 [0,1,0,0,0,0|2,0,1]=4 50 B8R0.23 O=C(O)C[C@H](F)C(=O)O AC5755 [0,1,0,0,0,0|2,0,1]=4 51 B8R0.23 [15NH2]C(=O)C[C@H]([15NH2])C(=O)O 41391 [0,1,0,0,0,0|2,0,1]=4 52 B8R0.23 [15NH2][C@@H](CC(=O)O)C(=O)O 41415 [0,1,0,0,0,0|2,0,1]=4 53 B8R0.29 CC(=O)CSC(C)(C)C F17486 [0,1,0,0,0,0|2,0,0]=3 54 B8R0.29 CC(C)(C)SCC(=O)O AT13960 [0,1,0,0,0,0|1,0,0]=2 55 B8R0.29 CC(C)CCC(C)(C)C T72348 [0,1,0,0,0,0|2,0,1]=4 56 B8R0.29 CN(C)CCC(C)(C)N Y10201 [0,1,0,0,0,0|3,0,0]=4 57 B8R0.29 CP(C)(=O)CCC(=O)O AT13420 [0,1,0,0,0,0|1,0,0]=2 58 B8R0.29 O=C(O)COC(F)(F)F AC1471 [0,1,0,0,0,0|3,0,0]=4 59 B8R0.29 [2H]C([2H])([2H])CCC(=O)[O-] D99705 [0,1,0,0,0,0|2,0,1]=4 60 B8R0.29 [2H]C([2H])([2H])NCC(=O)O D98834 [0,1,0,0,0,0|3,0,0]=4 61 B8R0.29 [2H]C([2H])([2H])OCC(=O)O D99081 [0,1,0,0,0,0|3,0,0]=4 62 B8R1.3 C=C1CCC(=O)CC1 57377 [0,0,0,1,0,0|1,0,2]=4 63 B8R1.3 CC1CCN(N)CC1 F13743 [0,0,0,1,0,0|3,0,0]=4 64 B8R1.3 CC1COC(C)CN1 F12415 [0,0,0,1,0,0|2,0,1]=4 65 B8R1.3 C[C@H]1CC[C@@H](N)CC1 N13044 [0,0,0,1,0,0|2,0,1]=4 66 B8R1.3 C[C@H]1CC[C@H](C)NC1 29624 [0,0,0,1,0,0|2,0,1]=4 67 B8R1.3 C[C@H]1CNC(=O)CO1 AT13719 [0,0,0,1,0,0|2,0,0]=3 68 B8R1.3 C[C@H]1CNC(=O)CO1 AT13722 [0,0,0,1,0,0|2,0,0]=3 69 B8R1.3 C[C@H]1CN[C@H](C)CO1 S11084 [0,0,0,1,0,0|2,0,1]=4 70 B8R1.3 N[C@H]1CCC(=O)NC1 70845 [0,0,0,1,0,0|2,0,0]=3 71 B8R1.3 O=C1CCC(Br)CC1 C77503 [0,0,0,1,0,0|2,0,0]=3 72 B8R1.3 O=C1COC(=O)CN1 P10244 [0,0,0,1,0,0|2,0,1]=4 73 B8R1.3 OC1CCC(Br)CC1 P19527 [0,0,0,1,0,0|2,0,1]=4 74 B8R1.23 CC(C)N1CC(O)C1 P11847 [0,0,0,1,0,0|2,0,1]=4 75 B8R1.23 CN(C)C1CC(O)C1 AT20147 [0,0,0,1,0,0|2,0,1]=4 76 B8R1.23 CN(C)[C@H]1C[C@H](O)C1 AT20146 [0,0,0,1,0,0|2,0,1]=4 77 B8R1.23 C[C@H]1C[C@@H](C(=O)O)C1 37681 [0,0,0,1,0,0|0,0,0]=1 78 B8R1.23 NC1CC(C(=O)O)C1 87717 [0,0,0,1,0,0|1,0,0]=2 79 B8R1.35 NC(=S)NCC1CC1 AT24985 [0,0,0,1,0,0|2,1,0]=4 80 B8R1.35 O=C(Cl)OCC1CC1 C77515 [0,0,0,1,0,0|2,0,0]=3 81 B8R1.51 CC1(C)CC(=O)CO1 P20320 [0,0,0,1,0,0|2,0,0]=3 82 B8R1.51 CC1(C)CC(=O)CS1 31047 [0,0,0,1,0,0|2,0,0]=3 83 B8R1.51 N[C@H]1CCS(=O)(=O)C1 P10035 [0,0,0,1,0,0|2,0,1]=4 84 B8R1.51 O=S1(=O)CC[C@H](Br)C1 AC8639 [0,0,0,1,0,0|2,0,1]=4 85 B8R1.77 O=C(O)C1CC1(F)Br F50745 [0,0,0,1,0,0|2,0,0]=3 86 B6R0.2 CC(C)C[C@H](C)N 90224 [0,0,0,0,1,0|2,0,1]=4 87 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,0,0,0,1,0|1,0,2]=4 88 B8R0.28 C=C(C)CCCC(C)C T70747 [0,0,0,0,0,1|2,0,0]=3 89 B8R0.28 CC(=O)CCCC(C)=O AC9369 [0,0,0,0,0,1|2,0,1]=4 90 B8R0.28 CC(=O)CCCN(C)C AC6136 [0,0,0,0,0,1|2,0,0]=3 91 B8R0.28 CC(C)CCOC(=O)Cl AC2336 [0,0,0,0,0,1|1,0,0]=2 92 B8R0.28 CC(C)CNCC(C)C A11894 [0,0,0,0,0,1|2,0,1]=4 93 B8R0.28 CC(C)C\C=C\C(=O)O 81164 [0,0,0,0,0,1|0,0,1]=2 94 B8R0.28 CC(C)C\C=C\C(N)=O 81121 [0,0,0,0,0,1|1,0,1]=3 95 B8R0.28 CN(C)CCCC(=O)O A11102 [0,0,0,0,0,1|1,0,0]=2 96 B8R0.28 CN(C)CCNC(N)=S AT25002 [0,0,0,0,0,1|2,1,0]=4 97 B8R0.28 CN(C)C\C=C\C(N)=O D73436 [0,0,0,0,0,1|2,0,1]=4 98 B8R0.28 NC(=O)NCCC(=O)O A12540 [0,0,0,0,0,1|2,0,1]=4 99 B5R0.1 C=C(C)CCC D91296 [2,0,0,0,0,0|2,0,0]=4 100 B5R0.1 C=CC[C@H](C)N AT12969 [2,0,0,0,0,0|1,0,1]=4 101 B5R0.1 CC(=O)CCBr D82681 [2,0,0,0,0,0|2,0,0]=4 102 B5R0.1 CC(C)CNN AR2531 [2,0,0,0,0,0|2,0,0]=4 103 B5R0.1 CC(C)\C=N\O D77551 [2,0,0,0,0,0|1,0,1]=4 104 B5R0.1 CCC[C@H](C)N N10856 [2,0,0,0,0,0|1,0,1]=4 105 B5R0.1 CCC[C@H](C)N N15476 [2,0,0,0,0,0|1,0,1]=4 106 B5R0.1 CN(C)CCBr F20843 [2,0,0,0,0,0|2,0,0]=4 107 B5R0.1 CNCC(C)=O 72642 [2,0,0,0,0,0|2,0,0]=4 108 B5R0.1 C[C@H](N)CCO 83613 [2,0,0,0,0,0|1,0,0]=3 109 B5R0.1 C[C@H](N)CCO 83649 [2,0,0,0,0,0|1,0,0]=3 110 B5R0.1 C[C@H](O)CCN D77181 [2,0,0,0,0,0|2,0,0]=4 111 B5R0.1 C[C@H](O)CCN D77194 [2,0,0,0,0,0|2,0,0]=4 112 B5R0.1 C[S@](=O)CCO E72546 [2,0,0,0,0,0|2,0,0]=4 113 B5R0.1 C\C=C/C(C)C T72834 [2,0,0,0,0,0|1,0,1]=4 114 B5R0.1 NCCC(=O)O T70551 [2,0,0,0,0,0|1,0,0]=3 115 B5R0.1 NCCC(N)=O AC6190 [2,0,0,0,0,0|2,0,0]=4 116 B5R0.1 NCC[P@H](=O)O S12399 [2,0,0,0,0,0|2,0,0]=4 117 B5R0.1 [2H]C(=O)OCC D98566 [2,0,0,0,0,0|2,0,0]=4 118 B5R0.2 CCCCNN AC6660 [2,0,0,0,0,0|2,0,0]=4 119 B5R0.2 CCCCNO AT14838 [2,0,0,0,0,0|1,0,0]=3 120 B5R0.2 NCCCNO AT14843 [2,0,0,0,0,0|2,0,0]=4 121 B5R0.2 [2H]OCCCC D98922 [2,0,0,0,0,0|2,0,0]=4 122 B7R0.2 C=C(C)C[C@@H](C)CC T70395 [1,1,0,0,0,0|2,0,0]=4 123 B7R0.2 CC(C)C[C@H](N)C#N AC6684 [1,1,0,0,0,0|1,0,1]=4 124 B7R0.2 CC(C)C[C@H](N)C#N AC7744 [1,1,0,0,0,0|1,0,1]=4 125 B7R0.2 CC\C(C)=C/C(=O)O 64163 [1,1,0,0,0,0|0,0,2]=4 126 B7R0.2 C[C@H](CCl)CC(=O)Cl AC1923 [1,1,0,0,0,0|2,0,0]=4 127 B7R0.2 N[C@H](CO)CC(=O)O FD10277 [1,1,0,0,0,0|1,0,0]=3 128 B7R0.2 N[C@H](CO)CC(=O)O FD10309 [1,1,0,0,0,0|1,0,0]=3 129 B7R0.3 CCCC[C@H](N)CO D75114 [1,1,0,0,0,0|1,0,1]=4 130 B7R0.3 CCCC[C@H](N)CO H10583 [1,1,0,0,0,0|1,0,1]=4 131 B7R0.3 CCCNC(=O)CN C78397 [1,1,0,0,0,0|2,0,0]=4 132 B7R0.3 CNOCC(=O)OC AT14517 [1,1,0,0,0,0|2,0,0]=4 133 B7R0.3 COC(=N)CCCCl C76486 [1,1,0,0,0,0|2,0,0]=4 134 B7R0.3 COC(=O)CCCN 32601 [1,1,0,0,0,0|1,0,0]=3 135 B7R0.3 COC(=O)NCCN AT13709 [1,1,0,0,0,0|2,0,0]=4 136 B7R0.3 C[C@@H](CCCO)NN D88053 [1,1,0,0,0,0|1,0,1]=4 137 B7R0.3 C\C=C\C[C@@H](C)CC T72110 [1,1,0,0,0,0|1,0,1]=4 138 B7R0.4 C#CCNCC(=O)O AT20711 [1,1,0,0,0,0|0,0,2]=4 139 B7R0.4 C#CCOCC(=O)O AT18966 [1,1,0,0,0,0|0,0,2]=4 140 B7R0.4 C#CCSCC(=O)O AT18970 [1,1,0,0,0,0|0,0,2]=4 141 B7R0.4 C=CCOCC(=O)O D77063 [1,1,0,0,0,0|0,0,2]=4 142 B7R0.4 CC(=O)NCCCN AR2174 [1,1,0,0,0,0|2,0,0]=4 143 B7R0.4 CC(C)CSCCN AT25570 [1,1,0,0,0,0|1,0,1]=4 144 B7R0.4 CC(C)OCCON AT14483 [1,1,0,0,0,0|1,0,1]=4 145 B7R0.4 CCCCCC(N)=S W19000 [1,1,0,0,0,0|1,1,0]=4 146 B7R0.4 CCNCCC(N)=O A11725 [1,1,0,0,0,0|1,0,0]=3 147 B7R0.4 CC\C=C/CC(=O)O F18341 [1,1,0,0,0,0|0,0,1]=3 148 B7R0.4 CNCCCC(N)=O AB11605 [1,1,0,0,0,0|1,0,0]=3 149 B7R0.4 CNCCNC(C)=O C77870 [1,1,0,0,0,0|2,0,0]=4 150 B7R0.4 COCCC[N+](=O)[O-] E70181 [1,1,0,0,0,0|1,0,1]=4 151 B7R0.4 COC\C=C\C(=O)O P17072 [1,1,0,0,0,0|0,0,2]=4 152 B7R0.4 C[S@](=O)CCCCN 13216 [1,1,0,0,0,0|2,0,0]=4 153 B7R0.4 NC(=O)CCCCBr AC9465 [1,1,0,0,0,0|1,0,0]=3 154 B7R0.4 NC(=O)CCCCCl AC5718 [1,1,0,0,0,0|1,0,0]=3 155 B7R0.4 NCCCCC(N)=O AC3685 [1,1,0,0,0,0|1,0,0]=3 156 B7R0.4 NCCSCC(=O)O AT25571 [1,1,0,0,0,0|1,0,0]=3 157 B7R0.4 O=C(Cl)COCCCl AT18762 [1,1,0,0,0,0|2,0,0]=4 158 B7R0.5 CC(=O)[C@@H](C)CCBr AC2947 [1,1,0,0,0,0|2,0,0]=4 159 B7R0.5 CC(C)[C@@H](N)CCO F53378 [1,1,0,0,0,0|0,0,1]=3 160 B7R0.5 CC(C)[C@@H](N)CCO F53539 [1,1,0,0,0,0|0,0,1]=3 161 B7R0.5 CC(C)[C@@H](N)CCO F53816 [1,1,0,0,0,0|0,0,1]=3 162 B7R0.5 CC(C)[C@@H](O)CON AT14521 [1,1,0,0,0,0|2,0,0]=4 163 B7R0.5 CCCC(=O)C(N)=O AC9508 [1,1,0,0,0,0|1,0,1]=4 164 B7R0.5 CCC[C@H](O)C(N)=O AC9726 [1,1,0,0,0,0|1,0,0]=3 165 B7R0.5 CNC[C@H](N)C(=O)O 88602 [1,1,0,0,0,0|1,0,0]=3 166 B7R0.5 COC[C@H](N)C(C)C 71787 [1,1,0,0,0,0|2,0,0]=4 167 B7R0.5 C[Se]C[C@H](N)C(=O)O C16524 [1,1,0,0,0,0|1,0,0]=3 168 B7R0.5 NCC[C@H](F)C(=O)O F19724 [1,1,0,0,0,0|1,0,0]=3 169 B7R0.5 NCC[C@H](N)C(=O)O F10323 [1,1,0,0,0,0|1,0,0]=3 170 B7R0.8 CC(C)(C)SCCO AT13948 [1,1,0,0,0,0|1,0,1]=4 171 B7R0.8 COCCC(C)(C)N D75145 [1,1,0,0,0,0|2,0,0]=4 172 B7R0.9 C=C(C)CC(C)(C)C F21333 [0,1,0,0,1,0|2,0,0]=4 173 B7R0.9 CC(=O)CC(C)(C)N F18062 [0,1,0,0,1,0|1,0,0]=3 174 B7R0.9 C[N+](C)(C)CC(=O)Cl S12388 [0,1,0,0,1,0|2,0,0]=4 175 B7R0.9 [2H]C([2H])(C)CC(=O)O D99060 [0,1,0,0,1,0|1,0,0]=3 176 B7R0.9 [2H]C([2H])(O)CC(C)C D99501 [0,1,0,0,1,0|1,0,1]=4 177 B7R0.9 [2H]C([2H])([2H])CC(=O)O D98684 [0,1,0,0,1,0|2,0,0]=4 178 B7R0.16 C=C(C)[C@H](N)C(=O)O N10436 [0,1,0,0,1,0|0,0,2]=4 179 B7R0.16 CC(C)=C(Cl)C(=O)O A50965 [0,1,0,0,1,0|0,0,2]=4 180 B7R0.16 CC(C)[C@H](F)C(=O)O AT16244 [0,1,0,0,1,0|0,0,0]=2 181 B9R0.1 CC[C@H](C)OCCC(C)=O T71083 [0,1,0,0,0,1|1,0,0]=3 182 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50387 [0,1,0,0,0,1|0,0,1]=3 183 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50388 [0,1,0,0,0,1|0,0,1]=3 184 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50389 [0,1,0,0,0,1|0,0,1]=3 185 B9R0.7 CC(C)COC(=O)C(=O)Cl S11943 [0,1,0,0,0,1|1,0,1]=4 186 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52003 [0,1,0,0,0,1|0,0,0]=2 187 B9R0.56 CC(=O)SCC[N+](C)(C)C C15407 [0,1,0,0,0,1|2,0,0]=4 188 B9R0.56 CC(C)OCCS(N)(=O)=O AT20628 [0,1,0,0,0,1|1,0,1]=4 189 B9R0.56 CS(=O)(=O)CCCC(=O)O AT13642 [0,1,0,0,0,1|2,0,0]=4 190 B9R0.56 C[Si](C)(C)CCOC(=O)Cl S11034 [0,1,0,0,0,1|1,1,0]=4 191 B9R0.56 O=C(O)CSCC(F)(F)F AT25495 [0,1,0,0,0,1|2,0,0]=4 192 B9R0.56 [2H]C([2H])(C)CCCC(=O)O D98190 [0,1,0,0,0,1|1,0,0]=3 193 B9R0.56 [2H]C([2H])([2H])CCCC(=O)O D98976 [0,1,0,0,0,1|2,0,0]=4 194 B9R0.21 COC(=O)\C=C\C(C)(C)N E72573 [0,2,0,0,0,0|0,0,2]=4 195 B9R0.23 CCC(=O)[C@@H](C)CN(C)C 12890 [0,2,0,0,0,0|2,0,0]=4 196 B9R0.23 COC(=O)[C@@H](C)CN(C)C C80074 [0,2,0,0,0,0|1,0,0]=3 197 B9R0.23 COC(=O)[C@@H](N)CN(C)C AT25503 [0,2,0,0,0,0|1,0,0]=3 198 B9R0.24 COC(=O)CC[S@](=O)OC CS2994 [0,2,0,0,0,0|2,0,0]=4 199 B9R0.42 COC(=O)C[C@H](C)C(=O)O FD10315 [0,2,0,0,0,0|1,0,1]=4 200 B9R0.42 COC(=O)C[C@H](O)C(=O)O AT10894 [0,2,0,0,0,0|1,0,1]=4 201 B9R0.43 CCN(CC)CCC(C)=O C15585 [0,2,0,0,0,0|2,0,0]=4 202 B9R0.48 CCOC(=O)\C=C\C(C)C W15771 [0,2,0,0,0,0|0,0,2]=4 203 B9R0.64 C#C[C@@](C)(O)CCC(C)C F17036 [0,2,0,0,0,0|1,0,1]=4 204 B9R0.64 CNS(=O)(=O)CCC(=O)O AT20613 [0,2,0,0,0,0|2,0,0]=4 205 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O F53739 [0,2,0,0,0,0|0,0,0]=2 206 B9R0.10 N[C@@H](CC(=O)O)C(F)(F)F 91660 [0,2,0,0,0,0|2,0,0]=4 207 B9R0.11 C=C(C)CC(C)(C)C(=O)O E72364 [0,2,0,0,0,0|0,0,2]=4 208 B9R0.11 CC(C)(CC(F)F)C(=O)O AT15947 [0,2,0,0,0,0|2,0,0]=4 209 B9R0.11 CC(C)C[C@](C)(N)C(=O)O FD21917 [0,2,0,0,0,0|0,0,0]=2 210 B9R0.11 CC(C)C[C@](C)(O)C(=O)O C15677 [0,2,0,0,0,0|0,0,0]=2 211 B9R0.39 CC(C)C[C@@H](CN)C(=O)O 28116 [0,2,0,0,0,0|0,0,0]=2 212 B9R0.39 CN[C@@H](CC(C)C)C(=O)O AT23631 [0,2,0,0,0,0|0,0,0]=2 213 B9R0.77 CC(C)(C)CCS(=O)(=O)Cl AT20700 [0,2,0,0,0,0|1,0,1]=4 214 B7R1.2 CC1CC(O)CN1 AT24888 [1,0,0,1,0,0|1,0,1]=4 215 B7R1.2 CN1CCC(=O)C1 64219 [1,0,0,1,0,0|1,0,0]=3 216 B7R1.2 C[C@@H]1CNC(=O)C1 P15842 [1,0,0,1,0,0|1,0,0]=3 217 B7R1.2 C[C@@H]1COC(=O)C1 AT23255 [1,0,0,1,0,0|1,0,0]=3 218 B7R1.2 C[C@H]1CC[C@@H](C)C1 T70658 [1,0,0,1,0,0|1,0,1]=4 219 B7R1.2 C[C@H]1CNC(=O)O1 C13778 [1,0,0,1,0,0|1,0,0]=3 220 B7R1.2 C[C@H]1COC(=O)N1 C77658 [1,0,0,1,0,0|2,0,0]=4 221 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [1,0,0,1,0,0|2,0,0]=4 222 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [1,0,0,1,0,0|2,0,0]=4 223 B7R1.2 N[C@H]1CCC(=O)C1 C14417 [1,0,0,1,0,0|1,0,0]=3 224 B7R1.2 O=C1CC[C@H](F)C1 P11910 [1,0,0,1,0,0|1,0,0]=3 225 B7R1.2 O=C1C[C@H](S)CN1 39278 [1,0,0,1,0,0|2,0,0]=4 226 B7R1.3 C[C@H]1CCCNC1 F14484 [1,0,0,1,0,0|1,0,1]=4 227 B7R1.3 ClC1=CCCCC1 FD10699 [1,0,0,1,0,0|2,0,0]=4 228 B7R1.3 N[C@@H]1CC=CCC1 AB8978 [1,0,0,1,0,0|2,0,0]=4 229 B7R1.3 N[C@H]1CCCOC1 F31015 [1,0,0,1,0,0|1,0,1]=4 230 B7R1.3 N[C@H]1CCCOC1 P11042 [1,0,0,1,0,0|1,0,1]=4 231 B7R1.3 S=C1CCCCC1 N16924 [1,0,0,1,0,0|1,1,0]=4 232 B7R1.5 C=CC[C@H]1C[C@@H]1O F50023 [1,0,0,1,0,0|2,0,0]=4 233 B7R1.7 OCCNC1CC1 AT25786 [1,0,0,1,0,0|1,0,1]=4 234 B7R1.10 C=C1CC(C=O)C1 55091 [1,0,0,1,0,0|0,0,2]=4 235 B7R1.10 CCC1CC(=O)C1 P12513 [1,0,0,1,0,0|1,0,0]=3 236 B7R1.10 NCC1CC(=O)C1 A12025 [1,0,0,1,0,0|2,0,0]=4 237 B7R1.10 N[C@H]1C[C@H](CO)C1 P12115 [1,0,0,1,0,0|1,0,1]=4 238 B7R1.12 NC(=O)[C@@H]1C[C@@H]1F CS3444 [1,0,0,1,0,0|2,0,0]=4 239 B7R1.12 NC(=O)[C@H]1C[C@@H]1F CS3447 [1,0,0,1,0,0|2,0,0]=4 240 B7R1.14 CC1(C)NCCO1 A51220 [1,0,0,1,0,0|1,0,1]=4 241 B7R1.18 NC(=O)C1CNC1 E73179 [1,0,0,1,0,0|2,0,0]=4 242 B7R1.18 NC(=O)C1COC1 D86258 [1,0,0,1,0,0|2,0,0]=4 243 B7R1.18 NC(=S)C1CCC1 N12939 [1,0,0,1,0,0|1,1,0]=4 244 B7R1.20 CC(=O)CC1CC1 N12620 [1,0,0,1,0,0|1,0,0]=3 245 B7R1.23 CC1(C)C[C@@H]1CN 69322 [1,0,0,1,0,0|1,0,1]=4 246 B7R1.23 CC1(C)C[C@@H]1CN AT12868 [1,0,0,1,0,0|1,0,1]=4 247 B9R1.35 CC(=O)N1CC[C@H](N)C1 C72166 [0,0,0,1,0,1|2,0,0]=4 248 B9R1.35 CC(C)N1CC[C@H](O)C1 F14624 [0,0,0,1,0,1|1,0,1]=4 249 B9R1.35 CC(C)[C@@H]1CC(=O)CN1 94320 [0,0,0,1,0,1|1,0,0]=3 250 B9R1.35 CC1=NO[C@H](C(=O)O)C1 H10561 [0,0,0,1,0,1|1,0,1]=4 251 B9R1.35 CN1CC[C@H](C(=O)O)C1 P14492 [0,0,0,1,0,1|1,0,0]=3 252 B9R1.35 C[C@H]1CC[C@@H](C(=O)O)N1 AT11433 [0,0,0,1,0,1|1,0,0]=3 253 B9R1.35 NC1CNC(C(=O)O)C1 F19644 [0,0,0,1,0,1|1,0,0]=3 254 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 86111 [0,0,0,1,0,1|1,0,1]=4 255 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 AC1030 [0,0,0,1,0,1|1,0,0]=3 256 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 S11069 [0,0,0,1,0,1|1,0,0]=3 257 B9R1.35 N[C@H]1CN[C@H](C(=O)O)C1 C15010 [0,0,0,1,0,1|1,0,0]=3 258 B9R1.35 N[C@H]1CN[C@H](C(=O)O)C1 C74364 [0,0,0,1,0,1|1,0,0]=3 259 B9R1.35 O=C(O)C1CC(F)CN1 39473 [0,0,0,1,0,1|1,0,0]=3 260 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 P13403 [0,0,0,1,0,1|1,0,0]=3 261 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 P14546 [0,0,0,1,0,1|1,0,0]=3 262 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 P10236 [0,0,0,1,0,1|1,0,0]=3 263 B9R1.35 O=C(O)[C@@H]1C[C@H](S)CN1 P11252 [0,0,0,1,0,1|1,0,0]=3 264 B9R1.35 O=C1C[C@H](C(=O)O)CN1 P15832 [0,0,0,1,0,1|1,0,1]=4 265 B9R1.53 CC(=O)N[C@H]1C[C@H](N)C1 W10919 [0,0,0,1,0,1|2,0,0]=4 266 B9R1.53 NC1CN(CC(=O)O)C1 AT21897 [0,0,0,1,0,1|1,0,0]=3 267 B9R1.53 O=C(O)C[C@H]1CC(=O)N1 AT19045 [0,0,0,1,0,1|1,0,1]=4 268 B9R1.66 CC1(C)CC(=O)CCS1 89936 [0,0,0,1,0,1|1,0,0]=3 269 B9R1.66 CC1(C)CC=CC(=O)C1 F12457 [0,0,0,1,0,1|1,0,1]=4 270 B9R1.66 CC1(C)CCC[C@H](O)C1 F20634 [0,0,0,1,0,1|1,0,1]=4 271 B9R1.66 CC1(C)COC[C@@H](N)O1 65986 [0,0,0,1,0,1|1,0,1]=4 272 B9R1.66 CC1(C)C[C@@H](O)CCN1 Y10086 [0,0,0,1,0,1|1,0,1]=4 273 B9R1.66 C[C@H]1CS(=O)(=O)CCN1 AT10760 [0,0,0,1,0,1|1,0,1]=4 274 B9R1.66 C[C@H]1CS(=O)(=O)CCN1 AT10761 [0,0,0,1,0,1|1,0,1]=4 275 B9R1.85 O=C(O)CCNC1CC1 AC5323 [0,0,0,1,0,1|0,0,0]=2 276 B9R1.85 O=C(O)COCC1CC1 12497 [0,0,0,1,0,1|0,0,0]=2 277 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(F)F AT10668 [0,0,0,1,0,1|2,0,0]=4 278 B9R1.1 CC[C@H]1CNC(=O)CO1 90060 [0,1,0,1,0,0|2,0,0]=4 279 B9R1.1 CN1CCC(=NO)CC1 T72989 [0,1,0,1,0,0|2,0,0]=4 280 B9R1.1 CNC1CCC(=O)CC1 AB9600 [0,1,0,1,0,0|1,0,0]=3 281 B9R1.1 NCC1CCC(O)CC1 C77951 [0,1,0,1,0,0|1,0,1]=4 282 B9R1.1 NC[C@H]1CNC(=O)CO1 W10862 [0,1,0,1,0,0|2,0,0]=4 283 B9R1.1 O=C1CCC(CBr)CC1 C77512 [0,1,0,1,0,0|1,0,0]=3 284 B9R1.10 CC1(C)CCC(=O)NC1 55120 [0,1,0,1,0,0|1,0,0]=3 285 B9R1.10 C[C@]1(O)CCC(=O)NC1 N10620 [0,1,0,1,0,0|1,0,0]=3 286 B9R1.69 C[C@H]1CN(C)C(=O)CN1 F19683 [0,1,0,1,0,0|2,0,0]=4 287 B9R1.69 C[C@H]1CN(C)C(=O)CN1 P10819 [0,1,0,1,0,0|2,0,0]=4 288 B9R1.69 C[C@H]1CNC(=O)CC1=O 27246 [0,1,0,1,0,0|1,0,1]=4 289 B9R1.69 O=C1C[C@@H](O)[C@@H](O)CN1 81439 [0,1,0,1,0,0|2,0,0]=4 290 B9R1.82 CNC(=O)C1CC(O)C1 C14153 [0,1,0,1,0,0|2,0,0]=4 291 B9R1.82 COC(=O)C1CC(N)C1 D78846 [0,1,0,1,0,0|1,0,0]=3 292 B9R1.82 COC(=O)N1CC(N)C1 AT23057 [0,1,0,1,0,0|2,0,0]=4 293 B9R1.82 COC(=O)N1CC(O)C1 P17177 [0,1,0,1,0,0|2,0,0]=4 294 B9R1.82 COC(=O)[C@H]1C[C@H](Br)C1 38015 [0,1,0,1,0,0|1,0,0]=3 295 B9R1.82 COC(=O)[C@H]1C[C@H](N)C1 P12407 [0,1,0,1,0,0|1,0,0]=3 296 B9R1.84 O=[N+]([O-])CCC1CCC1 FD10612 [0,1,0,1,0,0|1,0,1]=4 297 B9R1.95 CC(=O)N1CC(CN)C1 AB10325 [0,1,0,1,0,0|2,0,0]=4 298 B9R1.125 C[C@@]1(C=O)CCC(=O)N1 P15163 [0,1,0,1,0,0|1,0,1]=4 299 B9R1.125 C[C@]1(CN)CCC(=O)N1 AT19164 [0,1,0,1,0,0|1,0,0]=3 300 B9R1.125 C[C@]1(CN)CCC(=O)N1 P12541 [0,1,0,1,0,0|1,0,0]=3 301 B9R1.125 C[C@]1(CO)CCC(=O)N1 P12670 [0,1,0,1,0,0|1,0,0]=3 302 B9R1.125 C[C@]1(CO)COC(=O)N1 AT13637 [0,1,0,1,0,0|2,0,0]=4 303 B9R1.133 CC1(C)CC[C@H](CN)O1 AT14195 [0,1,0,1,0,0|1,0,1]=4 304 B9R1.133 CC1(C)OC[C@@H](C=O)O1 F18084 [0,1,0,1,0,0|1,0,1]=4 305 B9R1.133 NC[C@H]1CCS(=O)(=O)C1 P10243 [0,1,0,1,0,0|1,0,1]=4 306 B9R1.133 O=S1(=O)CC[C@H](CCl)C1 AT13050 [0,1,0,1,0,0|1,0,1]=4 307 B9R1.138 CC1(C)CNC(=O)[C@H]1N AT19091 [0,1,0,1,0,0|2,0,0]=4 308 B9R1.138 CC1(C)CNC(=O)[C@H]1O AT19033 [0,1,0,1,0,0|1,0,0]=3 309 B9R1.138 CN1CCC(C)(C)C1=O F18102 [0,1,0,1,0,0|2,0,0]=4 310 B9R1.36 C[C@H]1CC(C)(C)NC1=O AT26047 [0,1,0,1,0,0|1,0,0]=3 311 B9R1.38 CC1(C)NC(=O)CC1=O 78084 [0,1,0,1,0,0|1,0,1]=4 312 B9R1.38 CC1=CC(=O)OC1(C)C D75456 [0,1,0,1,0,0|0,0,2]=4 313 B9R1.152 O=C1CC(F)(C(=O)O)C1 F53583 [0,1,0,1,0,0|1,0,1]=4 314 B9R1.164 CC1(O)CC(C(=O)O)C1 27418 [0,1,0,1,0,0|0,0,0]=2 315 B9R1.164 O=C(Cl)C1CC(F)(F)C1 C77516 [0,1,0,1,0,0|2,0,0]=4 316 B9R1.164 O=C(O)C1CC(Cl)(Cl)C1 AT13244 [0,1,0,1,0,0|1,0,0]=3 317 B9R1.169 CC1(C)C[C@@]1(Br)C(=O)O AT12983 [0,1,0,1,0,0|0,0,0]=2 318 B9R1.169 CC1(C)C[C@@]1(F)C(=O)O AT12982 [0,1,0,1,0,0|0,0,0]=2 319 B9R1.169 CC1(C)C[C@]1(C)C(=O)O AT12979 [0,1,0,1,0,0|0,0,0]=2 320 B9R1.169 N[C@@]1(C(=O)O)CC1(F)F P12474 [0,1,0,1,0,0|2,0,0]=4 321 B9R1.169 N[C@@]1(C(=O)O)CC1(F)F P12485 [0,1,0,1,0,0|2,0,0]=4 322 B9R1.142 CC1(C)C[C@@H]1S(=O)(=O)Cl AT12612 [0,1,0,1,0,0|1,0,1]=4 323 B9R1.146 C[C@]1(O)CCS(=O)(=O)C1 AT13047 [0,1,0,1,0,0|1,0,1]=4 324 B5R0.5 CC(=O)[C@H](C)N 91522 [0,0,0,0,2,0|2,0,0]=4 325 B5R0.5 CC(C)C(=O)O A11457 [0,0,0,0,2,0|0,0,0]=2 326 B5R0.5 CC(C)S(=O)[O-] AT25017 [0,0,0,0,2,0|1,0,1]=4 327 B5R0.5 CC(C)[13C](=O)[O-] D99296 [0,0,0,0,2,0|0,0,1]=3 328 B5R0.5 CC(C)[S@](=O)[O-] C11403 [0,0,0,0,2,0|1,0,1]=4 329 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [0,0,0,0,2,0|2,0,0]=4 330 B5R0.5 C[C@H](F)C(=O)O 36890 [0,0,0,0,2,0|1,0,0]=3 331 B5R0.5 C[C@H](N)C(N)=O FD21067 [0,0,0,0,2,0|2,0,0]=4 332 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [0,0,0,0,2,0|1,0,0]=3 333 B5R0.5 [2H]C(=O)N(C)C D99052 [0,0,0,0,2,0|2,0,0]=4