0 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.16 CC(N)C(=O)N(C)C CBR01336 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.16 CC(O)C(=O)N(C)C CDS021721 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [0,0,0,0,0,0|1,0,0]=1 6 B7R0.16 O=C(O)C(=C(Cl)Cl)Cl S893994 [0,0,0,0,0,0|3,0,1]=4 7 B7R0.16 O=C(O)C(F)C(Cl)Cl S28488 [0,0,0,0,0,0|3,0,1]=4 8 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,0,0,0,0,0|2,0,1]=3 9 B6R0.2 C=C(C)CC(C)C R289256 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.2 CC(=CB(O)O)C CDS007838 [1,0,0,0,0,0|1,0,2]=4 11 B6R0.2 CC(=CC(C)C)C R289302 [1,0,0,0,0,0|2,0,0]=3 12 B6R0.2 CC(=CN(C)C)C S365297 [1,0,0,0,0,0|3,0,0]=4 13 B6R0.2 CC(=O)NC(C)C S378992 [1,0,0,0,0,0|2,0,0]=3 14 B6R0.2 CC(C)CC(=O)[O-] S693154 [1,0,0,0,0,0|0,0,2]=3 15 B6R0.2 CC(C)OC(=S)N PH008713 [1,0,0,0,0,0|2,1,0]=4 16 B6R0.2 CC(Cl)CC(=O)O S419621 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.2 CN(C)CC(=O)Cl CDS013657 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.2 O=C(O)C=C(Cl)Cl T295175 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.3 C/C(=C\Br)/C(=O)O S877522 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [1,0,0,0,0,0|1,0,1]=3 21 B6R0.3 C=CC(C)C(C)C R289299 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.3 C=CC(O)C(C)C S442062 [1,0,0,0,0,0|1,0,2]=4 23 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [1,0,0,0,0,0|2,0,0]=3 24 B6R0.3 CC(C)C(=O)NN CDS003555 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.3 CC(CN)C(=O)O CDS014136 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.3 CC(CS)C(=O)O CDS000283 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.3 CC(O)C(=O)NN PH018680 [1,0,0,0,0,0|3,0,0]=4 28 B6R0.3 CCC(C)C(=O)N S799637 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.3 CCC(N)C(=O)N S784044 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.3 CCC(O)C(=O)O CDS000492 [1,0,0,0,0,0|0,0,2]=3 31 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [1,0,0,0,0,0|0,0,3]=4 32 B6R0.3 CN(C)C(=O)CBr CDS023710 [1,0,0,0,0,0|2,0,1]=4 33 B6R0.3 CN(C)C(=O)CO CDS023758 [1,0,0,0,0,0|1,0,1]=3 34 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [1,0,0,0,0,0|3,0,0]=4 35 B6R0.3 COC(=O)C(C)N S378909 [1,0,0,0,0,0|3,0,0]=4 36 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [1,0,0,0,0,0|2,0,1]=4 37 B6R0.3 NCC(N)C(=O)O R278769 [1,0,0,0,0,0|2,0,1]=4 38 B6R0.3 O=C(O)C(=O)O[Cs] S366196 [1,0,0,0,0,0|2,0,0]=3 39 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [0,1,0,0,0,0|0,0,0]=1 40 B8R0.2 CCC(C)C(=O)C(C)C S431117 [0,1,0,0,0,0|2,0,1]=4 41 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [0,1,0,0,0,0|1,0,1]=3 42 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [0,1,0,0,0,0|1,0,1]=3 43 B8R0.2 CNC(C)C(=O)N(C)C CDS021081 [0,1,0,0,0,0|3,0,0]=4 44 B8R0.2 COC(=O)C(=O)C(C)Br SYX00008 [0,1,0,0,0,0|1,0,0]=2 45 B8R0.2 COC(=O)C(N)C(C)O S765430 [0,1,0,0,0,0|2,0,1]=4 46 B8R0.2 COC(=O)C(O)C(C)C CDS021214 [0,1,0,0,0,0|0,0,2]=3 47 B8R0.2 CON(C)C(=O)N(C)C R751812 [0,1,0,0,0,0|3,0,0]=4 48 B8R0.2 O=C(O)C(Br)C(Br)CBr S881333 [0,1,0,0,0,0|2,0,1]=4 49 B8R0.18 CC(=C(C#N)C(=O)O)C S112283 [0,1,0,0,0,0|1,0,1]=3 50 B8R0.18 CC(=O)/C(=N\O)/C(C)C PH009501 [0,1,0,0,0,0|1,0,1]=3 51 B8R0.18 CCC(C(=O)C)C(C)C S373559 [0,1,0,0,0,0|2,0,1]=4 52 B8R0.27 C=C(C(=O)C)[Si](C)(C)C T227439 [0,1,0,0,0,0|2,1,0]=4 53 B8R0.27 CC(C)(C)C(=O)C(=O)O CDS001578 [0,1,0,0,0,0|0,0,0]=1 54 B8R0.27 CC(C)(S)C(N)C(=O)O S787019 [0,1,0,0,0,0|1,0,1]=3 55 B8R0.27 CC(C)C(=O)C(F)(F)F MNO000138 [0,1,0,0,0,0|2,0,1]=4 56 B8R0.27 CN(C)C(=O)C(C)(C)N CBR01553 [0,1,0,0,0,0|3,0,0]=4 57 B8R0.27 CN(C)C(=O)C(C)(C)N CDS024007 [0,1,0,0,0,0|3,0,0]=4 58 B8R0.37 CC(Br)C(C)(Br)C(=O)O T305987 [0,1,0,0,0,0|2,0,1]=4 59 B8R1.54 CC(C)C(=O)C1CC1 CDS023680 [0,0,0,1,0,0|2,0,1]=4 60 B8R1.54 CC(C)C(=O)N1CC1 S432822 [0,0,0,1,0,0|3,0,0]=4 61 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [0,0,0,1,0,0|1,0,1]=3 62 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [0,0,0,0,0,1|1,0,0]=2 63 B8R0.23 CC(=O)/C(=C/C(=O)O)/C S548960 [0,0,0,0,0,1|2,0,1]=4 64 B8R0.23 CC(=O)CC(=O)C(C)C CBR01575 [0,0,0,0,0,1|1,0,0]=2 65 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,0,0,0,0,1|2,0,1]=4 66 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,0,0,0,0,1|0,0,2]=3 67 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,0,0,0,0,1|2,0,1]=4 68 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,0,0,0,0,1|1,0,1]=3 69 B8R0.23 CC(C)OC(=O)N(F)F PH009514 [0,0,0,0,0,1|3,0,0]=4 70 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,0,0,0,0,1|1,0,1]=3 71 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,0,0,0,0,1|1,0,1]=3 72 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,0,0,0,0,1|1,0,1]=3 73 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,0,0,0,0,1|2,0,1]=4 74 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,0,0,0,0,1|2,0,1]=4 75 B8R0.23 CN(C)C(=O)CC(=O)O CDS022231 [0,0,0,0,0,1|1,0,0]=2 76 B5R0.1 C(=O)CC(C)O CDS019977 [2,0,0,0,0,0|1,0,1]=4 77 B5R0.1 C(=O)NC(C)C S378380 [2,0,0,0,0,0|1,0,0]=3 78 B5R0.1 CC(C)C=NO S388378 [2,0,0,0,0,0|1,0,0]=3 79 B5R0.1 O=C(O)/C=C/Cl R426903 [2,0,0,0,0,0|1,0,1]=4 80 B5R0.1 O=C(O)/C=C\I PH010791 [2,0,0,0,0,0|1,0,1]=4 81 B5R0.3 CCC(=O)CO R277614 [2,0,0,0,0,0|0,0,1]=3 82 B5R0.5 C=C(C)C(=O)C CDS000556 [2,0,0,0,0,0|2,0,0]=4 83 B5R0.5 C=C(C)C(=O)[O-] S457930 [2,0,0,0,0,0|1,0,1]=4 84 B5R0.5 C=C(C)C(=O)[O-] S460389 [2,0,0,0,0,0|1,0,1]=4 85 B5R0.5 C=C(C)C(=O)[O-] S461806 [2,0,0,0,0,0|1,0,1]=4 86 B5R0.5 C=C(C)C(C)O T277479 [2,0,0,0,0,0|2,0,0]=4 87 B5R0.5 CC(=O)C(C)F CDS002853 [2,0,0,0,0,0|1,0,1]=4 88 B5R0.5 CC(C)C(=N)N CDS015019 [2,0,0,0,0,0|2,0,0]=4 89 B5R0.5 CC(C)C(=S)N PH006913 [2,0,0,0,0,0|1,1,0]=4 90 B5R0.5 CC(O)C(=O)[O-] S933260 [2,0,0,0,0,0|1,0,1]=4 91 B5R0.5 O=C(O)C(=O)O S647829 [2,0,0,0,0,0|1,0,0]=3 92 B7R0.2 C=C(CO)CC(C)C T296279 [1,1,0,0,0,0|1,0,1]=4 93 B7R0.2 CC(C)CC(=O)C#N R260371 [1,1,0,0,0,0|1,0,1]=4 94 B7R0.2 CC(C)OC(=O)CS S593931 [1,1,0,0,0,0|1,1,0]=4 95 B7R0.2 CC(C)OC(=O)NF PH009513 [1,1,0,0,0,0|2,0,0]=4 96 B7R0.2 CCC(=O)OC(C)C CDS000574 [1,1,0,0,0,0|2,0,0]=4 97 B7R0.2 CCC(C)CC(=O)Cl PH016167 [1,1,0,0,0,0|1,0,1]=4 98 B7R0.2 CCC(N)CC(=O)O CDS006113 [1,1,0,0,0,0|1,0,1]=4 99 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [1,1,0,0,0,0|0,0,1]=3 100 B7R0.2 CNC(C)CC(=O)N CBR01535 [1,1,0,0,0,0|1,0,1]=4 101 B7R0.2 COC(=O)/C=C(/C)\N S613886 [1,1,0,0,0,0|1,0,1]=4 102 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [1,1,0,0,0,0|1,0,1]=4 103 B7R0.2 COC(=O)CC(C)Cl S559458 [1,1,0,0,0,0|1,0,1]=4 104 B7R0.2 COC(=O)NC(C)C PH006940 [1,1,0,0,0,0|1,0,0]=3 105 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [1,1,0,0,0,0|1,0,1]=4 106 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [1,1,0,0,0,0|1,0,1]=4 107 B7R0.9 CC(C)NS(=O)(=O)O PH009579 [1,1,0,0,0,0|2,0,0]=4 108 B7R0.5 C/C(=C\C#N)/C(C)C PH010111 [1,1,0,0,0,0|2,0,0]=4 109 B7R0.5 CC/C=C(\C)/C(C)C R289558 [1,1,0,0,0,0|2,0,0]=4 110 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,1,0,0,0,0|1,0,1]=4 111 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,1,0,0,0,0|1,0,1]=4 112 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,1,0,0,0,0|1,0,1]=4 113 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [1,1,0,0,0,0|1,0,1]=4 114 B7R0.5 COCC(=O)C(C)C CDS024045 [1,1,0,0,0,0|0,0,1]=3 115 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,1,0,0,0,0|1,0,1]=4 116 B7R0.5 NCCC(N)C(=O)O PH018181 [1,1,0,0,0,0|1,0,1]=4 117 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [1,1,0,0,0,0|1,0,1]=4 118 B7R0.10 CCC(=O)C(O)CC CDS000463 [1,1,0,0,0,0|1,0,1]=4 119 B7R0.10 CCC(C)/C(=N/O)/N CBR01424 [1,1,0,0,0,0|2,0,0]=4 120 B7R0.10 CNC(C)C(=O)OC CBR01417 [1,1,0,0,0,0|2,0,0]=4 121 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [1,1,0,0,0,0|2,0,0]=4 122 B7R0.10 COC(=O)C(=O)NN PH011621 [1,1,0,0,0,0|2,0,0]=4 123 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [1,1,0,0,0,0|1,0,1]=4 124 B7R0.14 C/C=C(\C)/C(C)(C)C R289345 [1,1,0,0,0,0|2,0,0]=4 125 B7R0.14 CC(C)(C)C(=O)NN CDS004742 [1,1,0,0,0,0|2,0,0]=4 126 B7R0.14 CC(C)(O)C(=O)NN S677418 [1,1,0,0,0,0|2,0,0]=4 127 B7R0.15 C(=O)C(CC)C(C)C S416274 [1,1,0,0,0,0|1,0,1]=4 128 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [1,1,0,0,0,0|0,0,1]=3 129 B7R0.15 CCC(NN)C(=O)O PH009006 [1,1,0,0,0,0|1,0,1]=4 130 B7R0.15 CCC(NO)C(=O)O S283789 [1,1,0,0,0,0|0,0,2]=4 131 B9R0.10 C(=C(\C)/[Sn](C)(C)C)\C(=O)O T243582 [0,1,0,0,0,1|2,0,0]=4 132 B9R0.10 C/C(=C/C(=O)O)/[Sn](C)(C)C T288241 [0,1,0,0,0,1|2,0,0]=4 133 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O CDS005404 [0,1,0,0,0,1|1,0,1]=4 134 B9R0.11 CC(C)CC(C)(N)C(=O)O PH011195 [0,1,0,0,0,1|1,0,1]=4 135 B9R0.23 CC(C)OC(=O)C(N)CO S949876 [0,1,0,0,0,1|1,0,1]=4 136 B9R0.23 COC(=O)[C@@H](N)CC(C)C PH010827 [0,1,0,0,0,1|1,0,1]=4 137 B9R0.42 C=C(C)C(=O)OC(C)CC CDS010603 [0,1,0,0,0,1|2,0,0]=4 138 B9R0.42 COC(=O)/C=C(\N)/C(C)C PH001575 [0,1,0,0,0,1|1,0,0]=3 139 B9R0.57 CC(C)(C)NC(=O)C(=O)O CBR00207 [0,1,0,0,0,1|0,0,0]=2 140 B9R0.57 CC(CC(C)(C)N)C(=O)O T160466 [0,1,0,0,0,1|1,0,1]=4 141 B9R0.57 CC(O)C(=O)NC(C)(C)C PH010090 [0,1,0,0,0,1|1,0,1]=4 142 B9R0.6 CCOC(=O)C(Br)C(C)C CDS001494 [0,2,0,0,0,0|1,0,1]=4 143 B9R0.27 C=C(C(=O)OC)C(C)CO T262226 [0,2,0,0,0,0|1,0,0]=3 144 B9R0.27 CCC(C)C(N)C(=O)OC KOB0125 [0,2,0,0,0,0|1,0,1]=4 145 B9R0.28 CCC(C)C(C)(C)C(=O)O PH007547 [0,2,0,0,0,0|1,0,1]=4 146 B9R0.29 CCC(C)C(NC)C(=O)O S783234 [0,2,0,0,0,0|1,0,1]=4 147 B9R0.29 COC(=O)C(=C(C)C)C#N S352780 [0,2,0,0,0,0|1,0,1]=4 148 B9R0.29 [C-]#[N+]C(C(=O)OC)C(C)C PH015759 [0,2,0,0,0,0|1,0,1]=4 149 B9R0.32 CC(C)C(=O)C(C)(C)CO PH007270 [0,2,0,0,0,0|1,0,1]=4 150 B9R0.33 C(=O)NC(C(=O)O)C(C)C S756725 [0,2,0,0,0,0|0,0,1]=3 151 B9R0.54 CC(C)C(C(=O)O)C(=O)O S567442 [0,2,0,0,0,0|0,0,1]=3 152 B9R0.72 N(C(C(=O)O)C(O)(C)C)C PH008840 [0,2,0,0,0,0|1,0,1]=4 153 B7R1.2 CC1COC(=O)C1 PH007953 [1,0,0,1,0,0|0,0,1]=3 154 B7R1.2 CC1COC(=O)N1 CBR01603 [1,0,0,1,0,0|1,0,0]=3 155 B7R1.2 CC1COS(=O)O1 S409928 [1,0,0,1,0,0|2,0,0]=4 156 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [1,0,0,1,0,0|1,0,0]=3 157 B7R1.2 O=C1C=C(CO1)Br SYX00384 [1,0,0,1,0,0|1,0,1]=4 158 B7R1.2 O=C1CC(CO1)O S672874 [1,0,0,1,0,0|1,0,1]=4 159 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [1,0,0,1,0,0|1,0,1]=4 160 B7R1.12 CC1CC1C(=O)N EME00444 [1,0,0,1,0,0|1,0,1]=4 161 B7R1.20 CC(=O)CC1CC1 PH014420 [1,0,0,1,0,0|1,0,1]=4 162 B7R1.20 O=C(O)CC1CC1 CDS000888 [1,0,0,1,0,0|0,0,1]=3 163 B7R1.4 NC1CCOC1=O CDS012715 [1,0,0,1,0,0|1,0,1]=4 164 B7R1.4 NN1CCOC1=O S462624 [1,0,0,1,0,0|2,0,0]=4 165 B7R1.18 O=C(O)C1CCN1 CDS008419 [1,0,0,1,0,0|1,0,1]=4 166 B7R1.22 CCC(=O)C1CC1 CDS023679 [1,0,0,1,0,0|1,0,1]=4 167 B7R1.22 CNC(=O)C1CC1 S261831 [1,0,0,1,0,0|2,0,0]=4 168 B7R1.22 NNC(=O)C1CC1 PH010669 [1,0,0,1,0,0|2,0,0]=4 169 B7R1.22 O=C(CBr)C1CC1 TMT00623 [1,0,0,1,0,0|1,0,1]=4 170 B9R1.36 CC1(C=C(C(=O)C1)Br)C T227870 [0,0,0,1,0,1|2,0,0]=4 171 B9R1.36 CC1(CC(=O)C(C1)O)C T239054 [0,0,0,1,0,1|1,0,1]=4 172 B9R1.38 CC1(OC(=S)NC1=O)C S630373 [0,0,0,1,0,1|0,1,0]=3 173 B9R1.38 N1C(=O)CC(C1=O)(C)C S950858 [0,0,0,1,0,1|1,0,0]=3 174 B9R1.69 CC1CNC(=O)NC1=O S412295 [0,0,0,1,0,1|1,0,0]=3 175 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [0,0,0,1,0,1|1,0,1]=4 176 B9R1.69 O=C1NCC(C(=O)N1)Br S776858 [0,0,0,1,0,1|2,0,0]=4 177 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [0,0,0,1,0,1|1,0,1]=4 178 B9R1.137 CC(=O)CC(=O)C1CC1 SYX00054 [0,0,0,1,0,1|1,0,0]=3 179 B9R1.3 CC1=CCCC(C1=O)C T297577 [0,1,0,1,0,0|2,0,0]=4 180 B9R1.37 CC1C(=O)CC(=O)C1=O PH004761 [0,1,0,1,0,0|1,0,1]=4 181 B9R1.165 CC(N)(C(=O)O)C1CC1 CBR01846 [0,1,0,1,0,0|1,0,1]=4 182 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [1,0,0,0,0,1|0,0,0]=2 183 B7R0.6 CC(C)CCC(=O)Cl PH015411 [1,0,0,0,0,1|1,0,1]=4 184 B7R0.6 CC(C)COC(=O)N S362840 [1,0,0,0,0,1|1,0,1]=4 185 B7R0.6 CC(C)SCC(=O)O OTV000315 [1,0,0,0,0,1|0,0,1]=3 186 B7R0.6 CN(C)CCC(=O)O CDS000423 [1,0,0,0,0,1|1,0,1]=4 187 B7R0.6 CN(C)CCC(=O)O CDS013778 [1,0,0,0,0,1|1,0,1]=4 188 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [1,0,0,0,0,1|1,0,1]=4 189 B9R0.7 CC(=NNC(=O)C(C)C)C S420220 [0,0,0,0,0,2|2,0,0]=4 190 B9R0.7 CC(=O)C(=O)OCC(C)C PH008589 [0,0,0,0,0,2|1,0,0]=3 191 B9R0.7 CC(=O)NCC(=O)N(C)C EME00400 [0,0,0,0,0,2|2,0,0]=4 192 B9R0.7 CC(Br)C(=O)NCC(=O)O S342742 [0,0,0,0,0,2|1,0,0]=3 193 B9R0.7 CC(C)C(=O)NCC(=O)O CDS012058 [0,0,0,0,0,2|0,0,0]=2 194 B9R0.7 CN(C)C(=O)CCC(=O)O PH010983 [0,0,0,0,0,2|1,0,0]=3 195 B9R0.7 CN(C)C(=S)SCC(=O)O S391972 [0,0,0,0,0,2|1,1,0]=4 196 B9R0.53 C/C(=C/C(=O)OC(C)C)/N R276480 [0,0,0,0,0,2|2,0,0]=4 197 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [0,0,0,0,0,2|1,0,1]=4