0 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.16 CC(=O)N(C)C(=O)C S511196 [0,0,0,0,0,0|3,0,0]=3 2 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,0,0,0,0,0|3,0,1]=4 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 O=C(O)C(=C(Cl)Cl)Cl S893994 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [0,0,0,0,0,0|1,0,0]=1 7 B7R0.16 O=C(O)C(F)C(Cl)Cl S28488 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.2 CC(=N)CC(=O)C S366234 [1,0,0,0,0,0|3,0,0]=4 9 B6R0.2 CC(=O)SC(=O)C R425621 [1,0,0,0,0,0|3,0,0]=4 10 B6R0.2 CC(=S)CC(=O)N S704164 [1,0,0,0,0,0|2,1,0]=4 11 B6R0.2 CC(Cl)CC(=O)O S419621 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.2 NC(=O)CC(=O)O S937436 [1,0,0,0,0,0|1,0,0]=2 13 B6R0.2 O=C(O)C=C(Cl)Cl T295175 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.3 C/C(=C\Br)/C(=O)O S877522 [1,0,0,0,0,0|1,0,1]=3 15 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [1,0,0,0,0,0|1,0,2]=4 17 B6R0.3 CC(CN)C(=O)O CDS014136 [1,0,0,0,0,0|1,0,1]=3 18 B6R0.3 CC(CS)C(=O)O CDS000283 [1,0,0,0,0,0|0,1,1]=3 19 B6R0.3 CC(O)C(C)CO S309524 [1,0,0,0,0,0|1,0,2]=4 20 B6R0.3 CCC(C)C(=O)N S799637 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.3 CCC(O)C(=O)O CDS000492 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.3 CNC(C)C(=O)N CBR00065 [1,0,0,0,0,0|3,0,0]=4 23 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [1,0,0,0,0,0|2,0,0]=3 24 B6R0.3 NCC(N)C(=O)O R278769 [1,0,0,0,0,0|2,0,1]=4 25 B8R0.2 C(=O)/C(=C(\Br)/C(=O)O)/Br R462586 [0,1,0,0,0,0|2,0,1]=4 26 B8R0.2 C(=O)/C(=C(\Br)/C(=O)O)/Cl R735744 [0,1,0,0,0,0|2,0,1]=4 27 B8R0.2 C(=O)C(Br)C(Br)C(=O)O R462519 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.2 COC(=O)C(N)C(C)O S765430 [0,1,0,0,0,0|2,0,1]=4 29 B8R0.18 CCC(C(=O)N)C(=O)N PH009400 [0,1,0,0,0,0|2,0,0]=3 30 B8R0.37 CC(Br)C(C)(Br)C(=O)O T305987 [0,1,0,0,0,0|2,0,1]=4 31 B8R0.37 NC(=O)C(Br)(Br)C(=O)N S616605 [0,1,0,0,0,0|3,0,0]=4 32 B8R1.50 CC1=NOC(=O)C1C PH007712 [0,0,0,1,0,0|2,0,0]=3 33 B8R1.50 CC1C(=O)COC1=O S839418 [0,0,0,1,0,0|1,0,0]=2 34 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [0,0,0,1,0,0|2,0,1]=4 35 B8R0.23 C(=C(/Br)\C(=O)O)\C(=O)O S455768 [0,0,0,0,0,1|1,0,1]=3 36 B8R0.23 CC(=O)/C(=C/C(=O)O)/C S548960 [0,0,0,0,0,1|1,0,1]=3 37 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,0,0,0,0,1|1,0,0]=2 38 B8R0.23 CC(=O)NC(C)C(=O)N S784060 [0,0,0,0,0,1|2,0,0]=3 39 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,0,0,0,0,1|1,0,0]=2 40 B8R0.23 CC(=O)ON(C)C(=O)C S295159 [0,0,0,0,0,1|3,0,0]=4 41 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,0,0,0,0,1|2,0,1]=4 42 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,0,0,0,0,1|2,0,1]=4 43 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,0,0,0,0,1|3,0,0]=4 44 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,0,0,0,0,1|3,0,0]=4 45 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [0,0,0,0,0,1|2,0,0]=3 46 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] S518085 [0,0,0,0,0,1|1,0,2]=4 47 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] S600768 [0,0,0,0,0,1|1,0,2]=4 48 B8R0.23 O=C(O)/C=C(\Cl)/C(=O)O S864625 [0,0,0,0,0,1|1,0,1]=3 49 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [0,0,0,0,0,1|2,0,0]=3 50 B5R0.1 C(=O)CC(C)O CDS019977 [2,0,0,0,0,0|1,0,1]=4 51 B5R0.1 O=C(O)/C=C/Cl R426903 [2,0,0,0,0,0|1,0,1]=4 52 B5R0.1 O=C(O)/C=C\I PH010791 [2,0,0,0,0,0|1,0,1]=4 53 B5R0.1 O=C(O)C[Hg]Cl S881910 [2,0,0,0,0,0|2,0,0]=4 54 B5R0.3 C(=O)C(S)CO S612626 [2,0,0,0,0,0|1,0,1]=4 55 B5R0.5 C=C(C)C(=O)C CDS000556 [2,0,0,0,0,0|1,0,1]=4 56 B5R0.5 C=C(C)C(=O)[O-] S457930 [2,0,0,0,0,0|0,0,2]=4 57 B5R0.5 C=C(C)C(=O)[O-] S460389 [2,0,0,0,0,0|0,0,2]=4 58 B5R0.5 C=C(C)C(=O)[O-] S461806 [2,0,0,0,0,0|0,0,2]=4 59 B5R0.5 C=C(C)C(C)O T277479 [2,0,0,0,0,0|2,0,0]=4 60 B5R0.5 CC(=O)C(C)F CDS002853 [2,0,0,0,0,0|2,0,0]=4 61 B5R0.5 CC(O)C(=O)[O-] S933260 [2,0,0,0,0,0|0,0,1]=3 62 B5R0.5 O=C(O)C(=O)O S647829 [2,0,0,0,0,0|1,0,1]=4 63 B7R0.2 COC(=O)CC(=O)O CDS001491 [1,1,0,0,0,0|0,0,0]=2 64 B7R0.2 COC(=O)NC(=O)N S876178 [1,1,0,0,0,0|2,0,0]=4 65 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [1,1,0,0,0,0|1,0,1]=4 66 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [1,1,0,0,0,0|1,0,1]=4 67 B7R0.9 NS(=O)(=O)CC(=O)O CDS012767 [1,1,0,0,0,0|1,0,1]=4 68 B7R0.9 O=C(O)CS(=O)(=O)O S576611 [1,1,0,0,0,0|1,0,0]=3 69 B7R0.5 C(=O)NC(C)C(=O)O L159670 [1,1,0,0,0,0|0,0,0]=2 70 B7R0.5 CC(OC=O)C(=O)O PH007044 [1,1,0,0,0,0|0,0,0]=2 71 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,1,0,0,0,0|1,0,1]=4 72 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,1,0,0,0,0|1,0,1]=4 73 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,1,0,0,0,0|1,0,1]=4 74 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [1,1,0,0,0,0|0,0,1]=3 75 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,1,0,0,0,0|0,1,1]=4 76 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [1,1,0,0,0,0|1,0,1]=4 77 B7R0.10 CNC(C)C(=O)OC CBR01417 [1,1,0,0,0,0|2,0,0]=4 78 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [1,1,0,0,0,0|2,0,0]=4 79 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [1,1,0,0,0,0|1,0,1]=4 80 B7R0.13 CC(Br)(CBr)C(=O)O S881317 [1,1,0,0,0,0|1,0,1]=4 81 B7R0.13 CC(C)(C#N)C(=O)O CDS015871 [1,1,0,0,0,0|1,0,1]=4 82 B7R0.13 COC(C)(C)C(=O)O CDS009439 [1,1,0,0,0,0|2,0,0]=4 83 B7R0.13 C[C@](O)(CBr)C(=O)O PH008021 [1,1,0,0,0,0|1,0,1]=4 84 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [1,1,0,0,0,0|1,0,1]=4 85 B7R0.15 CCC(NN)C(=O)O PH009006 [1,1,0,0,0,0|2,0,0]=4 86 B7R0.15 CCC(NO)C(=O)O S283789 [1,1,0,0,0,0|1,0,0]=3 87 B9R0.11 C=C(C)CC(C)(C)C(=O)O PH007652 [0,1,0,0,0,1|2,0,0]=4 88 B9R0.11 CC(=O)C(C)(C)CC(=O)O S950106 [0,1,0,0,0,1|1,0,0]=3 89 B9R0.11 CC(=O)CC(C)(C)C(=O)O PH002522 [0,1,0,0,0,1|1,0,0]=3 90 B9R0.11 CC(C)(NC(=O)N)C(=O)O L159352 [0,1,0,0,0,1|1,0,0]=3 91 B9R0.11 O=C(O)CC(F)(F)C(=O)O CDS002643 [0,1,0,0,0,1|1,0,0]=3 92 B9R0.23 C=C(CC(=O)O)C(=O)OC R434264 [0,1,0,0,0,1|0,0,2]=4 93 B9R0.23 COC(=O)C(N)CC(=O)O CDS006063 [0,1,0,0,0,1|1,0,0]=3 94 B9R0.23 COC(=O)C(O)CC(=O)O CDS005345 [0,1,0,0,0,1|1,0,0]=3 95 B9R0.23 O=C(O)CC(Br)C(=O)CBr S563242 [0,1,0,0,0,1|2,0,0]=4 96 B9R0.23 [C@@H](C)(NC(=O)C)C(=O)OC S933279 [0,1,0,0,0,1|1,0,0]=3 97 B9R0.39 CC(=O)NC(CO)C(=O)N S784052 [0,1,0,0,0,1|2,0,0]=4 98 B9R0.39 CC(=O)NC(CO)C(=O)N S787175 [0,1,0,0,0,1|2,0,0]=4 99 B9R0.39 NC(=O)N[C@@H](CS)C(=O)O CDS006442 [0,1,0,0,0,1|1,0,0]=3 100 B9R0.39 O=C(O)CC(CS)C(=O)O PH008619 [0,1,0,0,0,1|0,0,0]=2 101 B9R0.39 [C@@H](CC)(NC(=O)C)C(=O)O S777684 [0,1,0,0,0,1|1,0,0]=3 102 B9R0.39 [C@H](CC(=O)O)(NC)C(=O)O R426059 [0,1,0,0,0,1|0,0,0]=2 103 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S343889 [0,1,0,0,0,1|1,0,0]=3 104 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S789798 [0,1,0,0,0,1|1,0,0]=3 105 B9R0.42 C=C(CC(=O)OC)C(=O)O S295248 [0,1,0,0,0,1|0,0,2]=4 106 B9R0.42 C=C(CC(=O)OC)C(=O)O S950076 [0,1,0,0,0,1|0,0,2]=4 107 B9R0.42 CC(NC(=O)CN)C(=O)O S362166 [0,1,0,0,0,1|1,0,0]=3 108 B9R0.42 CC(NC(=O)CN)C(=O)O S451851 [0,1,0,0,0,1|1,0,0]=3 109 B9R0.79 CC(=O)C(C)C(C)C(=O)C S35395 [0,1,0,0,0,1|2,0,0]=4 110 B9R0.79 CC(C(=O)Cl)C(C)C(=O)Cl S852945 [0,1,0,0,0,1|2,0,0]=4 111 B9R0.79 O=C(O)C(O)C(O)C(=O)O PH001767 [0,1,0,0,0,1|1,0,0]=3 112 B9R0.79 O=C(O)C(O)C(O)C(=O)O R580627 [0,1,0,0,0,1|1,0,0]=3 113 B9R0.79 O=C(O)C(O)C(O)C(=O)O S573264 [0,1,0,0,0,1|1,0,0]=3 114 B9R0.25 COC(=O)C(C)S(=O)(=O)[O-] T172774 [0,2,0,0,0,0|1,0,1]=4 115 B9R0.27 C=CC(=O)C(C)C(=O)OC R289531 [0,2,0,0,0,0|1,0,0]=3 116 B9R0.27 CCC(=O)C(C)C(=O)OC S84574 [0,2,0,0,0,0|1,0,0]=3 117 B9R0.27 CNC(=O)C(C)C(=O)NC R586943 [0,2,0,0,0,0|2,0,0]=4 118 B9R0.33 CCCC(C(=O)N)C(=O)N PH009402 [0,2,0,0,0,0|2,0,0]=4 119 B9R0.54 CC(C)C(C(=O)O)C(=O)O S567442 [0,2,0,0,0,0|0,0,0]=2 120 B9R0.72 N(C(C(=O)O)C(O)(C)C)C PH008840 [0,2,0,0,0,0|1,0,1]=4 121 B7R1.2 O=C1CC(CO1)O S672874 [1,0,0,1,0,0|1,0,1]=4 122 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [1,0,0,1,0,0|1,0,1]=4 123 B7R1.18 O=C(O)C1CCN1 CDS008419 [1,0,0,1,0,0|2,0,0]=4 124 B9R1.35 C=C(Br)C1COC(=O)C1 T254126 [0,0,0,1,0,1|2,0,0]=4 125 B9R1.35 NC1=N[C@@H](CS1)C(=O)O PH008387 [0,0,0,1,0,1|1,1,0]=4 126 B9R1.161 O=C(O)C1OC1C(=O)O S17109 [0,0,0,1,0,1|1,0,0]=3 127 B9R1.161 [C@@H]1(C[C@H]1C(=O)O)C(=O)O T177067 [0,0,0,1,0,1|0,0,0]=2 128 B9R1.37 CC1C(=O)CC(=O)C1=O PH004761 [0,1,0,1,0,0|1,0,1]=4 129 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O CDS009161 [0,1,0,1,0,0|1,0,1]=4 130 B9R1.168 CC(=O)C1(CC1)C(=O)O L510033 [0,1,0,1,0,0|1,0,0]=3 131 B9R1.106 CC1(C(=O)CCC1=O)C T215899 [0,1,0,1,0,0|2,0,0]=4 132 B7R0.6 NC(=O)NCC(=O)O L100056 [1,0,0,0,0,1|1,0,0]=3 133 B7R0.6 NC(=S)NCC(=O)O S521191 [1,0,0,0,0,1|1,1,0]=4 134 B7R0.6 O=C(O)CCC(=O)O S427594 [1,0,0,0,0,1|0,0,0]=2 135 B9R0.7 CC(=NOC(C)C(=O)O)C PH010956 [0,0,0,0,0,2|2,0,0]=4 136 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [0,0,0,0,0,2|2,0,0]=4 137 B9R0.7 NC(=O)OCC(N)C(=O)O PH008887 [0,0,0,0,0,2|2,0,0]=4 138 B9R0.7 NC(CCC(=O)O)C(=O)[O-] R464414 [0,0,0,0,0,2|1,0,1]=4 139 B9R0.7 [C@@H](N)(CCC(=O)N)C(=O)O S452084 [0,0,0,0,0,2|2,0,0]=4 140 B9R0.7 [C@H](N)(CCC(=O)[O-])C(=O)O S372226 [0,0,0,0,0,2|1,0,1]=4 141 B9R0.53 C=C(CC(=O)O)CC(=O)O PH009650 [0,0,0,0,0,2|0,0,2]=4 142 B9R0.53 CC(=O)NC(C)NC(=O)C S841404 [0,0,0,0,0,2|2,0,0]=4 143 B9R0.53 CC(=O)SC(C)CC(=O)O S357278 [0,0,0,0,0,2|1,0,0]=3 144 B9R0.53 CC(CC(=O)N)CC(=O)N S595306 [0,0,0,0,0,2|2,0,0]=4