0 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,0,0,0,0,0|1,0,0]=1 4 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.16 O=C(O)C(F)C(Cl)Cl S28488 [0,0,0,0,0,0|3,0,0]=3 7 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,0,0,0,0,0|2,0,0]=2 8 B6R0.2 C=C(C)CC(C)C R289256 [1,0,0,0,0,0|3,0,0]=4 9 B6R0.2 CC(=N)CC(=O)C S366234 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.2 CC(=O)NC(C)C S378992 [1,0,0,0,0,0|3,0,0]=4 11 B6R0.2 CC(=S)CC(=O)N S704164 [1,0,0,0,0,0|1,1,1]=4 12 B6R0.2 CC(C)CC(=O)[O-] S693154 [1,0,0,0,0,0|1,0,1]=3 13 B6R0.2 CC(Cl)CC(=O)O S419621 [1,0,0,0,0,0|1,0,0]=2 14 B6R0.2 CN(C)CC(=O)Cl CDS013657 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.2 NC(=O)CC(=O)O S937436 [1,0,0,0,0,0|1,0,2]=4 16 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [1,0,0,0,0,0|1,0,2]=4 17 B6R0.3 C=CC(C)C(C)C R289299 [1,0,0,0,0,0|3,0,0]=4 18 B6R0.3 C=CC(O)C(C)C S442062 [1,0,0,0,0,0|3,0,0]=4 19 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.3 CC(CN)C(=O)O CDS014136 [1,0,0,0,0,0|2,0,0]=3 21 B6R0.3 CC(CS)C(=O)O CDS000283 [1,0,0,0,0,0|1,1,0]=3 22 B6R0.3 CC(N)C(C)CO PH007413 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.3 CC(O)C(C)CO S309524 [1,0,0,0,0,0|1,0,1]=3 24 B6R0.3 CCC(C)C(=O)N S799637 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.3 CCC(N)C(=O)N S784044 [1,0,0,0,0,0|1,0,0]=2 27 B6R0.3 CCC(O)C(=O)O CDS000492 [1,0,0,0,0,0|1,0,0]=2 28 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [1,0,0,0,0,0|1,0,1]=3 29 B6R0.3 CNC(C)C(=O)N CBR00065 [1,0,0,0,0,0|3,0,0]=4 30 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [1,0,0,0,0,0|2,0,0]=3 31 B6R0.3 N#CC(N)C(=O)N CDS004651 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.3 NCC(N)C(=O)O R278769 [1,0,0,0,0,0|1,0,0]=2 33 B8R0.2 C(=O)C(Br)C(Br)C(=O)O R462519 [0,1,0,0,0,0|2,0,1]=4 34 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [0,1,0,0,0,0|2,0,1]=4 35 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [0,1,0,0,0,0|2,0,0]=3 36 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [0,1,0,0,0,0|2,0,0]=3 37 B8R0.2 COC(=O)C(=O)C(C)Br SYX00008 [0,1,0,0,0,0|2,0,1]=4 38 B8R0.2 COC(=O)C(N)C(C)O S765430 [0,1,0,0,0,0|0,0,0]=1 39 B8R0.2 COC(=O)C(O)C(C)C CDS021214 [0,1,0,0,0,0|2,0,0]=3 40 B8R0.2 O=C(O)C(Br)C(Br)CBr S881333 [0,1,0,0,0,0|2,0,0]=3 41 B8R0.18 CCC(C(=O)C)C(C)C S373559 [0,1,0,0,0,0|3,0,0]=4 42 B8R0.27 CC(C)(C)C(=O)C(=O)O CDS001578 [0,1,0,0,0,0|2,0,1]=4 43 B8R0.27 CC(C)(S)C(N)C(=O)O S787019 [0,1,0,0,0,0|0,1,0]=2 44 B8R0.27 O=C(O)C(F)C(F)(F)F CDS003417 [0,1,0,0,0,0|3,0,0]=4 45 B8R0.27 O=C(O)C(O)C(Cl)(Cl)Cl PH002385 [0,1,0,0,0,0|3,0,0]=4 46 B8R0.27 O=C(O)C(O)C(F)(F)F CDS002724 [0,1,0,0,0,0|3,0,0]=4 47 B8R0.37 CC(Br)C(C)(Br)C(=O)O T305987 [0,1,0,0,0,0|2,0,0]=3 48 B8R1.50 CC1=NOC(=O)C1C PH007712 [0,0,0,1,0,0|2,0,1]=4 49 B8R1.50 CC1C(=O)COC1=O S839418 [0,0,0,1,0,0|1,0,2]=4 50 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [0,0,0,1,0,0|2,0,0]=3 51 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [0,0,0,0,0,1|2,0,1]=4 52 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,0,0,0,0,1|1,0,2]=4 53 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,0,0,0,0,1|1,0,2]=4 54 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,0,0,0,0,1|2,0,0]=3 55 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,0,0,0,0,1|2,0,0]=3 56 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,0,0,0,0,1|2,0,0]=3 57 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,0,0,0,0,1|2,0,0]=3 58 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,0,0,0,0,1|2,0,0]=3 59 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,0,0,0,0,1|1,0,0]=2 60 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,0,0,0,0,1|1,0,0]=2 61 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,0,0,0,0,1|3,0,0]=4 62 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,0,0,0,0,1|3,0,0]=4 63 B5R0.1 C(=O)CC(C)O CDS019977 [2,0,0,0,0,0|0,0,0]=2 64 B5R0.1 C(=O)NC(C)C S378380 [2,0,0,0,0,0|2,0,0]=4 65 B5R0.1 CC(=O)CCN OTV000740 [2,0,0,0,0,0|2,0,0]=4 66 B5R0.1 CC(O)CNN CBR01627 [2,0,0,0,0,0|2,0,0]=4 67 B5R0.1 CNCC(=O)C CBR02406 [2,0,0,0,0,0|2,0,0]=4 68 B5R0.1 COCC(=O)N S371874 [2,0,0,0,0,0|2,0,0]=4 69 B5R0.1 N=C(N)CCO PH014361 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.1 NCCC(=O)N CDS000027 [2,0,0,0,0,0|2,0,0]=4 71 B5R0.1 O=C(O)C[Hg]Cl S881910 [2,0,0,0,0,0|2,0,0]=4 72 B5R0.3 C(=O)C(S)CO S612626 [2,0,0,0,0,0|1,0,0]=3 73 B5R0.3 CCC(N)CC TMT00064 [2,0,0,0,0,0|1,0,1]=4 74 B5R0.5 C=C(C)C(C)O T277479 [2,0,0,0,0,0|1,0,1]=4 75 B5R0.5 CC(=O)C(C)F CDS002853 [2,0,0,0,0,0|2,0,0]=4 76 B5R0.5 CC(O)C(=O)[O-] S933260 [2,0,0,0,0,0|1,0,1]=4 77 B5R0.5 O=C(O)C(=O)O S647829 [2,0,0,0,0,0|1,0,1]=4 78 B7R0.2 C=C(CO)CC(C)C T296279 [1,1,0,0,0,0|2,0,0]=4 79 B7R0.2 C=C(Cl)C[C@H](O)CO T269794 [1,1,0,0,0,0|2,0,0]=4 80 B7R0.2 CC(C)CC(=O)C#N R260371 [1,1,0,0,0,0|2,0,0]=4 81 B7R0.2 CCC(C)CC(=O)Cl PH016167 [1,1,0,0,0,0|2,0,0]=4 82 B7R0.2 CCC(N)CC(=O)O CDS006113 [1,1,0,0,0,0|1,0,0]=3 83 B7R0.2 CCC(O)CC(C)O PH001987 [1,1,0,0,0,0|1,0,1]=4 84 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [1,1,0,0,0,0|1,0,0]=3 85 B7R0.2 CNC(C)CC(=O)N CBR01535 [1,1,0,0,0,0|2,0,0]=4 86 B7R0.2 COC(=O)CC(=O)O CDS001491 [1,1,0,0,0,0|0,0,2]=4 87 B7R0.2 COC(=O)CC(C)Cl S559458 [1,1,0,0,0,0|1,0,0]=3 88 B7R0.2 COC(=O)NC(C)C PH006940 [1,1,0,0,0,0|2,0,0]=4 89 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [1,1,0,0,0,0|1,0,0]=3 90 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [1,1,0,0,0,0|1,0,0]=3 91 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [1,1,0,0,0,0|1,1,0]=4 92 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [1,1,0,0,0,0|1,0,1]=4 93 B7R0.9 O=C(O)CS(=O)(=O)O S576611 [1,1,0,0,0,0|2,0,0]=4 94 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [1,1,0,0,0,0|0,0,1]=3 95 B7R0.5 CC(=O)C(Cl)CCO S561894 [1,1,0,0,0,0|2,0,0]=4 96 B7R0.5 CC(C)C(N)CCO BBO000682 [1,1,0,0,0,0|1,0,1]=4 97 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [1,1,0,0,0,0|2,0,0]=4 98 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,1,0,0,0,0|1,0,0]=3 99 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,1,0,0,0,0|1,0,0]=3 100 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,1,0,0,0,0|1,0,0]=3 101 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,1,0,0,0,0|1,0,0]=3 102 B7R0.5 NCCC(N)C(=O)O PH018181 [1,1,0,0,0,0|0,0,0]=2 103 B7R0.10 C=C[C@@H](O)[C@@H](O)CO T269530 [1,1,0,0,0,0|2,0,0]=4 104 B7R0.10 CCC(=O)C(O)CC CDS000463 [1,1,0,0,0,0|2,0,0]=4 105 B7R0.10 CCC(C)/C(=N/O)/N CBR01424 [1,1,0,0,0,0|2,0,0]=4 106 B7R0.10 CNC(C)C(=O)OC CBR01417 [1,1,0,0,0,0|2,0,0]=4 107 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [1,1,0,0,0,0|2,0,0]=4 108 B7R0.10 COC(=O)[C@H](N)CS PH013124 [1,1,0,0,0,0|0,1,0]=3 109 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [1,1,0,0,0,0|1,0,0]=3 110 B7R0.13 CC(Br)(CBr)C(=O)O S881317 [1,1,0,0,0,0|2,0,0]=4 111 B7R0.13 CC(O)C(C)(C)CO S368474 [1,1,0,0,0,0|1,0,1]=4 112 B7R0.13 CCC(C)(C)C(=O)Cl CDS001197 [1,1,0,0,0,0|2,0,0]=4 113 B7R0.13 CCC(C)(O)C(=O)C PH007065 [1,1,0,0,0,0|2,0,0]=4 114 B7R0.13 COC(C)(C)C(=O)O CDS009439 [1,1,0,0,0,0|2,0,0]=4 115 B7R0.13 C[C@](O)(CBr)C(=O)O PH008021 [1,1,0,0,0,0|2,0,0]=4 116 B7R0.14 C=CC(C)C(C)(C)O S433365 [1,1,0,0,0,0|2,0,0]=4 117 B7R0.14 CCC(N)P(=O)(O)O R426547 [1,1,0,0,0,0|1,0,0]=3 118 B7R0.15 C(=O)C(CC)C(C)C S416274 [1,1,0,0,0,0|2,0,0]=4 119 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [1,1,0,0,0,0|0,0,2]=4 120 B7R0.15 CCC(CC)C(=O)C PH016168 [1,1,0,0,0,0|2,0,0]=4 121 B7R0.15 CCC(CC)C(=O)N S378488 [1,1,0,0,0,0|2,0,0]=4 122 B7R0.15 CCC(NN)C(=O)O PH009006 [1,1,0,0,0,0|0,0,0]=2 123 B7R0.15 CCC(NO)C(=O)O S283789 [1,1,0,0,0,0|0,0,0]=2 124 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O CDS005404 [0,1,0,0,0,1|1,0,0]=3 125 B9R0.10 CC(C)CC(N)S(=O)(=O)O PH008645 [0,1,0,0,0,1|2,0,0]=4 126 B9R0.11 CC(C)CC(C)(N)C(=O)O PH011195 [0,1,0,0,0,1|1,0,0]=3 127 B9R0.23 COC(=O)C(N)CC(=O)O CDS006063 [0,1,0,0,0,1|0,0,2]=4 128 B9R0.23 COC(=O)[C@@H](N)CC(C)C PH010827 [0,1,0,0,0,1|1,0,0]=3 129 B9R0.39 [C@H](CC(=O)O)(NC)C(=O)O R426059 [0,1,0,0,0,1|1,0,1]=4 130 B9R0.42 COC(=O)/C=C(\N)/C(C)C PH001575 [0,1,0,0,0,1|1,0,1]=4 131 B9R0.57 CC(CC(C)(C)N)C(=O)O T160466 [0,1,0,0,0,1|2,0,0]=4 132 B9R0.6 CCOC(=O)C(Br)C(C)Br S361623 [0,2,0,0,0,0|2,0,0]=4 133 B9R0.6 CCOC(=O)C(Br)C(C)C CDS001494 [0,2,0,0,0,0|2,0,0]=4 134 B9R0.25 COC(=O)C(N)C(F)(F)F CDS012571 [0,2,0,0,0,0|2,0,0]=4 135 B9R0.27 C=C(C(=O)OC)C(C)CO T262226 [0,2,0,0,0,0|1,0,1]=4 136 B9R0.27 CCC(C)C(N)C(=O)OC KOB0125 [0,2,0,0,0,0|1,0,0]=3 137 B9R0.28 CCC(C)C(C)(C)C(=O)O PH007547 [0,2,0,0,0,0|2,0,0]=4 138 B9R0.29 CCC(C)C(NC)C(=O)O S783234 [0,2,0,0,0,0|1,0,0]=3 139 B9R0.29 [C-]#[N+]C(C(=O)OC)C(C)C PH015759 [0,2,0,0,0,0|1,0,1]=4 140 B9R0.33 C(=O)NC(C(=O)O)C(C)C S756725 [0,2,0,0,0,0|1,0,0]=3 141 B9R0.54 CC(C)C(C(=O)O)C(=O)O S567442 [0,2,0,0,0,0|2,0,0]=4 142 B9R0.72 N(C(C(=O)O)C(O)(C)C)C PH008840 [0,2,0,0,0,0|0,0,0]=2 143 B7R1.2 CC1COC(=O)C1 PH007953 [1,0,0,1,0,0|1,0,0]=3 144 B7R1.2 CC1COC(=O)N1 CBR01603 [1,0,0,1,0,0|2,0,0]=4 145 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [1,0,0,1,0,0|2,0,0]=4 146 B7R1.2 O=C1CC(CO1)O S672874 [1,0,0,1,0,0|0,0,0]=2 147 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [1,0,0,1,0,0|0,0,0]=2 148 B7R1.12 CC1CC1C(=O)N EME00444 [1,0,0,1,0,0|2,0,0]=4 149 B7R1.20 CC(=O)CC1CC1 PH014420 [1,0,0,1,0,0|2,0,0]=4 150 B7R1.20 O=C(O)CC1CC1 CDS000888 [1,0,0,1,0,0|1,0,0]=3 151 B7R1.4 NC1CCOC1=O CDS012715 [1,0,0,1,0,0|0,0,0]=2 152 B7R1.4 NC1CCSC1=O S784036 [1,0,0,1,0,0|0,1,0]=3 153 B7R1.4 NN1CCOC1=O S462624 [1,0,0,1,0,0|1,0,0]=3 154 B7R1.4 N[C@H]1CCNC1=O CDS010107 [1,0,0,1,0,0|1,0,0]=3 155 B7R1.4 N[C@H]1COC[C@@H]1O CDS019175 [1,0,0,1,0,0|0,0,1]=3 156 B7R1.4 N[C@H]1COC[C@H]1O CBR01676 [1,0,0,1,0,0|0,0,1]=3 157 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [1,0,0,1,0,0|2,0,0]=4 158 B7R1.4 OC1C=CCC1O PH007055 [1,0,0,1,0,0|2,0,0]=4 159 B7R1.15 CC1NC(=O)C1C T173835 [1,0,0,1,0,0|2,0,0]=4 160 B7R1.15 CC1NC(=O)C1C T173843 [1,0,0,1,0,0|2,0,0]=4 161 B7R1.18 NC(=O)C1CCC1 S680745 [1,0,0,1,0,0|2,0,0]=4 162 B7R1.18 O=C(O)C1CCN1 CDS008419 [1,0,0,1,0,0|0,0,0]=2 163 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [0,0,0,1,0,1|2,0,0]=4 164 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [0,0,0,1,0,1|0,0,0]=2 165 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [0,0,0,1,0,1|2,0,0]=4 166 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [0,0,0,1,0,1|1,0,0]=3 167 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O CDS009161 [0,1,0,1,0,0|0,0,0]=2 168 B9R1.165 CC(N)(C(=O)O)C1CC1 CBR01846 [0,1,0,1,0,0|1,0,0]=3 169 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [1,0,0,0,0,1|1,0,1]=4 170 B7R0.6 CC(C)CCC(=O)Cl PH015411 [1,0,0,0,0,1|2,0,0]=4 171 B7R0.6 CC(C)COC(=O)N S362840 [1,0,0,0,0,1|2,0,0]=4 172 B7R0.6 CC(C)SCC(=O)O OTV000315 [1,0,0,0,0,1|1,0,0]=3 173 B7R0.6 CN(C)CCC(=O)O CDS000423 [1,0,0,0,0,1|2,0,0]=4 174 B7R0.6 CN(C)CCC(=O)O CDS013778 [1,0,0,0,0,1|2,0,0]=4 175 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [1,0,0,0,0,1|2,0,0]=4 176 B7R0.6 O=C(O)CCC(=O)O S427594 [1,0,0,0,0,1|1,0,1]=4 177 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [0,0,0,0,0,2|0,0,2]=4 178 B9R0.7 CC(Br)C(Br)/C=C/C(=O)O S860026 [0,0,0,0,0,2|2,0,0]=4 179 B9R0.7 C[S+](C)CCC(N)C(=O)O S582026 [0,0,0,0,0,2|2,0,0]=4 180 B9R0.7 C[S+](C)CCC(N)C(=O)O S859427 [0,0,0,0,0,2|2,0,0]=4 181 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [0,0,0,0,0,2|1,0,0]=3