0 B7R0.16 CC(=C(F)C(=O)O)C Z1205494362 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.16 CC(=C(F)F)C(=O)O Z1205497572 [0,0,0,0,0,0|3,0,0]=3 2 B7R0.16 CC(=O)C(C)C(=O)C Z56943775 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.16 CC(=O)C(N)C(=O)C Z360059858 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.16 CC(C(=O)N)C(=O)N Z1203578231 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.16 CC(C(=O)O)C(=O)O Z787653408 [0,0,0,0,0,0|1,0,1]=2 6 B7R0.16 CC(O)C(C)C(=O)O Z982137146 [0,0,0,0,0,0|2,0,2]=4 7 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O Z1201618669 [0,0,0,0,0,0|2,0,2]=4 8 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O Z813019058 [0,0,0,0,0,0|2,0,2]=4 9 B7R0.16 C[C@H](O)[C@H](N)C(=O)O Z1162448524 [0,0,0,0,0,0|2,0,2]=4 10 B7R0.16 NC(=O)C(N)C(=O)N Z235333079 [0,0,0,0,0,0|3,0,1]=4 11 B7R0.16 O=C(O)C(O)C(=O)O Z90123595 [0,0,0,0,0,0|0,0,2]=2 12 B6R0.2 C/C(=C/C(=O)O)/I Z1508917269 [1,0,0,0,0,0|2,0,0]=3 13 B6R0.2 C=C(C)CC(=O)O Z295890066 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.2 CC(=CC(=O)N)C Z33546934 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.2 CC(=CC(=O)O)C Z104480144 [1,0,0,0,0,0|2,0,0]=3 16 B6R0.2 CC(=O)/C=C(/C)\N Z56858245 [1,0,0,0,0,0|3,0,0]=4 17 B6R0.2 CC(=O)NC(=O)N Z104476284 [1,0,0,0,0,0|3,0,0]=4 18 B6R0.2 NC(=O)CC(=O)N Z104473780 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.2 NC(=O)CC(=O)O Z963467736 [1,0,0,0,0,0|1,0,1]=3 20 B6R0.2 NC(=O)NC(=O)N Z57206006 [1,0,0,0,0,0|3,0,0]=4 21 B6R0.2 O=C(O)C=C(Br)Br Z1416198234 [1,0,0,0,0,0|2,0,0]=3 22 B6R0.2 O=C(O)C=C(Cl)Cl Z1205493743 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.2 O=C(O)CC(=O)O Z57965450 [1,0,0,0,0,0|0,0,1]=2 24 B6R0.3 C=CC(N)C(=O)O Z3244810526 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.3 CC(CO)C(=O)O Z431541400 [1,0,0,0,0,0|1,0,2]=4 26 B6R0.3 NC(CO)C(=O)O Z57396986 [1,0,0,0,0,0|1,0,2]=4 27 B6R0.3 NNC(=O)C(=O)O Z3068042919 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.3 N[C@@H](CO)C(=O)O Z756440058 [1,0,0,0,0,0|1,0,2]=4 29 B6R0.3 N[C@H](CO)C(=O)O Z1070067572 [1,0,0,0,0,0|1,0,2]=4 30 B6R0.3 O=C(O)C(=O)CBr Z1079181768 [1,0,0,0,0,0|1,0,1]=3 31 B8R0.2 CC/C(=C(\C)/C(=O)O)/C Z1642058353 [0,1,0,0,0,0|3,0,0]=4 32 B8R0.2 CCC(C)C(=O)C(=O)O Z1205493610 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.2 COC(=O)C(C)C(=O)C Z839827758 [0,1,0,0,0,0|2,0,1]=4 34 B8R0.2 O=C/C(=C(\Cl)/C(=O)O)/Cl Z147641078 [0,1,0,0,0,0|2,0,0]=3 35 B8R0.27 CC(C(=O)O)S(=O)(=O)O Z1262510815 [0,1,0,0,0,0|2,0,1]=4 36 B8R0.27 CC(C)(C)C(=O)C(=O)O Z1187714783 [0,1,0,0,0,0|2,0,1]=4 37 B8R0.37 CC(C)(C(=O)N)C(=O)O Z1198174895 [0,1,0,0,0,0|2,0,1]=4 38 B8R0.37 CC(N)(C(=O)O)C(=O)O Z4968335428 [0,1,0,0,0,0|1,0,1]=3 39 B8R1.31 O=C(O)C1=C(CC1)Cl Z3358630818 [0,0,0,1,0,0|3,0,0]=4 40 B8R1.50 CC1=C(C(=O)OC1)O Z1255374651 [0,0,0,1,0,0|2,0,1]=4 41 B8R1.50 CN1C(=O)COC1=O Z1618025816 [0,0,0,1,0,0|3,0,0]=4 42 B8R1.50 O=C1OCC(=C1Cl)Cl Z1198160971 [0,0,0,1,0,0|3,0,0]=4 43 B8R0.23 C/C(=C\C(=O)O)/C(=O)O Z104476308 [0,0,0,0,0,1|1,0,0]=2 44 B8R0.23 C=C(CC(=O)O)C(=O)O Z57127539 [0,0,0,0,0,1|1,0,0]=2 45 B8R0.23 CC(=O)N(C)CC(=O)O Z85895184 [0,0,0,0,0,1|3,0,0]=4 46 B8R0.23 CC(=O)NC(C)C(=O)O Z104483794 [0,0,0,0,0,1|2,0,1]=4 47 B8R0.23 CC(=O)N[C@@H](C)C(=O)O Z98655371 [0,0,0,0,0,1|2,0,1]=4 48 B8R0.23 CC(=O)N[C@H](C)C(=O)O Z829930658 [0,0,0,0,0,1|2,0,1]=4 49 B8R0.23 CC(C)CC(=O)C(=O)O Z975823226 [0,0,0,0,0,1|2,0,1]=4 50 B8R0.23 CC(CC(=O)N)C(=O)O Z1203581899 [0,0,0,0,0,1|2,0,1]=4 51 B8R0.23 CC(CC(=O)O)C(=O)N Z1203579878 [0,0,0,0,0,1|2,0,1]=4 52 B8R0.23 CC(NC(=O)N)C(=O)O Z56858169 [0,0,0,0,0,1|2,0,1]=4 53 B8R0.23 CN(C)C(=O)CC(=O)O Z963467438 [0,0,0,0,0,1|3,0,0]=4 54 B8R0.23 CN(CC(=O)O)C(=O)N Z126513734 [0,0,0,0,0,1|3,0,0]=4 55 B8R0.23 NC(=O)CC(N)C(=O)O Z104481196 [0,0,0,0,0,1|2,0,1]=4 56 B8R0.23 NC(=O)C[C@@H](N)C(=O)O Z1147451758 [0,0,0,0,0,1|2,0,1]=4 57 B8R0.23 NC(=O)C[C@H](N)C(=O)O Z1066276474 [0,0,0,0,0,1|2,0,1]=4 58 B8R0.23 NC(=O)[C@@H](N)CC(=O)O Z1198149443 [0,0,0,0,0,1|2,0,1]=4 59 B8R0.23 NC(CC(=O)O)C(=O)O Z104474760 [0,0,0,0,0,1|1,0,1]=3 60 B8R0.23 N[C@@H](CC(=O)O)C(=O)O Z995084132 [0,0,0,0,0,1|1,0,1]=3 61 B8R0.23 N[C@H](CC(=O)O)C(=O)O Z1079451886 [0,0,0,0,0,1|1,0,1]=3 62 B8R0.23 O=C(O)/C=C(\I)/C(=O)O Z540727104 [0,0,0,0,0,1|1,0,0]=2 63 B8R0.23 O=C(O)CC(=O)C(=O)O Z271128590 [0,0,0,0,0,1|0,0,0]=1 64 B8R0.23 O=C(O)CC(O)C(=O)O Z104473230 [0,0,0,0,0,1|0,0,2]=3 65 B8R0.23 O=C(O)CC(S)C(=O)O Z104478826 [0,0,0,0,0,1|0,1,1]=3 66 B8R0.23 O=C(O)C[C@@H](O)C(=O)O Z1205493568 [0,0,0,0,0,1|0,0,2]=3 67 B8R0.23 O=C(O)C[C@H](O)C(=O)O Z1201618618 [0,0,0,0,0,1|0,0,2]=3 68 B5R0.1 C/C=C/C(=O)O Z104476026 [2,0,0,0,0,0|1,0,0]=3 69 B5R0.1 O=C(O)/C=C/I Z2327124440 [2,0,0,0,0,0|1,0,0]=3 70 B5R0.1 O=C(O)CNO Z1205493750 [2,0,0,0,0,0|1,0,1]=4 71 B5R0.3 O=C(CO)CO Z1255442144 [2,0,0,0,0,0|0,0,2]=4 72 B5R0.5 C=C(Cl)C(=O)O Z1201617183 [2,0,0,0,0,0|1,0,0]=3 73 B5R0.5 CC(=O)C(=O)O Z104495240 [2,0,0,0,0,0|0,0,1]=3 74 B5R0.5 O=C(O)C(=O)O Z1741978903 [2,0,0,0,0,0|0,0,0]=2 75 B7R0.2 CC/C(=C/C(=O)O)/C Z2583321519 [1,1,0,0,0,0|2,0,0]=4 76 B7R0.2 CNC(=O)CC(=O)O Z963467722 [1,1,0,0,0,0|1,0,1]=4 77 B7R0.2 COC(=O)/C=C(/C)\N Z104472884 [1,1,0,0,0,0|2,0,0]=4 78 B7R0.2 NC(=O)NC(=O)CO Z431952046 [1,1,0,0,0,0|2,0,0]=4 79 B7R0.9 O=C(O)CP(=O)(O)O Z277558864 [1,1,0,0,0,0|1,0,1]=4 80 B7R0.5 CC(NC=O)C(=O)O Z56757230 [1,1,0,0,0,0|1,0,1]=4 81 B9R0.10 C/C(=C\C(=O)O)/P(=O)(O)O Z1262523268 [0,1,0,0,0,1|2,0,0]=4 82 B9R0.11 CC(O)(CC(=O)O)C(=O)O Z1255442426 [0,1,0,0,0,1|0,0,2]=4 83 B9R0.23 COC(=O)C(=O)CC(=O)C Z111869226 [0,1,0,0,0,1|1,0,0]=3 84 B9R0.23 COC(=O)C(C)CC(=O)O Z1365493289 [0,1,0,0,0,1|1,0,1]=4 85 B9R0.23 COC(=O)N(C)CC(=O)O Z319610256 [0,1,0,0,0,1|2,0,0]=4 86 B9R0.39 CCC(CC(=O)O)C(=O)O Z1205493643 [0,1,0,0,0,1|1,0,1]=4 87 B9R0.39 NCC(CC(=O)O)C(=O)O Z1532540523 [0,1,0,0,0,1|1,0,1]=4 88 B9R0.42 C=C(CC(=O)OC)C(=O)O Z1201617378 [0,1,0,0,0,1|1,0,0]=3 89 B9R0.42 COC(=O)/C=C(\N)/C(=O)N Z87002018 [0,1,0,0,0,1|2,0,0]=4 90 B9R0.42 COC(=O)C[C@H](N)C(=O)O Z1079458540 [0,1,0,0,0,1|1,0,1]=4 91 B9R0.57 C=C(OP(=O)([O-])O)C(=O)O Z2429425999 [0,1,0,0,0,1|2,0,0]=4 92 B9R0.79 C/C(=C(/C)\C(=O)O)/C(=O)O Z2607361494 [0,1,0,0,0,1|1,0,0]=3 93 B9R0.79 CC(C(=O)O)C(C)C(=O)O Z1205493640 [0,1,0,0,0,1|1,0,1]=4 94 B9R0.79 O=C(O)C(O)C(O)C(=O)O Z104473036 [0,1,0,0,0,1|0,0,2]=4 95 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O Z1147451575 [0,1,0,0,0,1|0,0,2]=4 96 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O Z1147451717 [0,1,0,0,0,1|0,0,2]=4 97 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O Z1255431202 [0,1,0,0,0,1|0,1,1]=4 98 B9R0.27 COC(=O)C(F)C(=O)OC Z99599894 [0,2,0,0,0,0|1,0,1]=4 99 B9R0.28 COC(=O)C(C)(C)C(=O)O Z1198232716 [0,2,0,0,0,0|1,0,1]=4 100 B9R0.29 CCC(C(=O)O)C(=O)OC Z1205494591 [0,2,0,0,0,0|1,0,1]=4 101 B9R0.29 COC(=O)C(OC)C(=O)O Z1205494676 [0,2,0,0,0,0|0,0,2]=4 102 B9R0.54 CC(C)C(C(=O)O)C(=O)O Z1201617379 [0,2,0,0,0,0|1,0,1]=4 103 B9R0.76 CCC(C)(C(=O)O)C(=O)O Z1205493706 [0,2,0,0,0,0|1,0,1]=4 104 B7R1.2 CC1=CC(=O)NO1 Z56761467 [1,0,0,1,0,0|2,0,0]=4 105 B7R1.2 O=C1COC(=O)N1 Z56762271 [1,0,0,1,0,0|2,0,0]=4 106 B9R1.35 CC1=CC(=CO1)C(=O)O Z1205493994 [0,0,0,1,0,1|2,0,0]=4 107 B9R1.35 O=C(O)C1=CC(=CS1)O Z1157742699 [0,0,0,1,0,1|1,1,0]=4 108 B9R1.35 O=C(O)C1=CC(=NO1)O Z1198180707 [0,0,0,1,0,1|1,0,1]=4 109 B9R1.35 O=C(O)C1=COC(=C1)Br Z255102436 [0,0,0,1,0,1|2,0,0]=4 110 B9R1.35 O=C(O)C1=COC(=C1)Cl Z1255365854 [0,0,0,1,0,1|2,0,0]=4 111 B9R1.35 O=C(O)C1=COC(=N1)Cl Z1198305489 [0,0,0,1,0,1|2,0,0]=4 112 B9R1.35 O=C1CC(=NN1)C(=O)O Z815290366 [0,0,0,1,0,1|2,0,0]=4 113 B9R1.35 O=C1CC(CO1)C(=O)O Z1205493721 [0,0,0,1,0,1|1,0,1]=4 114 B9R1.35 O=C1NC(=CS1)C(=O)O Z1205494720 [0,0,0,1,0,1|1,1,0]=4 115 B9R1.35 O=C1NC(CO1)C(=O)O Z1201627960 [0,0,0,1,0,1|1,0,1]=4 116 B9R1.35 O=C1NC=C(N1)C(=O)O Z56921827 [0,0,0,1,0,1|2,0,0]=4 117 B9R1.35 O=C1OCC(O1)C(=O)O Z1889707900 [0,0,0,1,0,1|1,0,1]=4 118 B9R1.69 CC1=CC(=O)C(=CO1)O Z1198164652 [0,0,0,1,0,1|2,0,0]=4 119 B9R1.161 O=C(O)[C@@H]1C[C@H]1C(=O)O Z1198723936 [0,0,0,1,0,1|1,0,1]=4 120 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O Z1955918485 [0,0,0,1,0,1|1,0,1]=4 121 B9R1.37 O=C1OC(C(=C1Br)Br)O Z234875048 [0,1,0,1,0,0|2,0,0]=4 122 B9R1.41 CC1=C(C=CO1)C(=O)O Z104479606 [0,1,0,1,0,0|2,0,0]=4 123 B9R1.41 CC1=C(C=NO1)C(=O)O Z227961392 [0,1,0,1,0,0|2,0,0]=4 124 B9R1.41 CC1=C(N=CO1)C(=O)O Z803803202 [0,1,0,1,0,0|2,0,0]=4 125 B9R1.41 CC1=COC=C1C(=O)O Z1205494071 [0,1,0,1,0,0|2,0,0]=4 126 B9R1.41 CC1=CON=C1C(=O)O Z1160906137 [0,1,0,1,0,0|2,0,0]=4 127 B9R1.41 CC1=NON=C1C(=O)O Z406351110 [0,1,0,1,0,0|2,0,0]=4 128 B9R1.41 NC1=NON=C1C(=O)O Z57153454 [0,1,0,1,0,0|2,0,0]=4 129 B9R1.41 O=C(O)C1=C(OC=C1)Br Z1201625129 [0,1,0,1,0,0|2,0,0]=4 130 B9R1.41 O=C(O)C1=C(OC=C1)Cl Z1205495898 [0,1,0,1,0,0|2,0,0]=4 131 B9R1.41 O=C(O)C1=NSN=C1O Z1205494402 [0,1,0,1,0,0|1,1,0]=4 132 B7R0.6 CC(=O)CCC(=O)O Z104477318 [1,0,0,0,0,1|1,0,1]=4 133 B7R0.6 CC(=O)NCC(=O)O Z85886676 [1,0,0,0,0,1|1,0,1]=4 134 B7R0.6 NC(=O)NCC(=O)O Z57009586 [1,0,0,0,0,1|1,0,1]=4 135 B7R0.6 O=C(O)/C=C/C(=O)O Z57127460 [1,0,0,0,0,1|0,0,0]=2 136 B7R0.6 O=C(O)CCC(=O)O Z57127453 [1,0,0,0,0,1|0,0,1]=3 137 B9R0.7 NC(CCC(=O)O)C(=O)O Z57127545 [0,0,0,0,0,2|1,0,1]=4 138 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O Z756440052 [0,0,0,0,0,2|1,0,1]=4 139 B9R0.7 N[C@H](CCC(=O)O)C(=O)O Z1741982700 [0,0,0,0,0,2|1,0,1]=4 140 B9R0.7 O=C(O)CCC(=O)C(=O)O Z57127547 [0,0,0,0,0,2|0,0,0]=2 141 B9R0.53 C/C(=C\C(=O)O)/CC(=O)O Z1198157053 [0,0,0,0,0,2|1,0,0]=3 142 B9R0.53 CC(CC(=O)O)CC(=O)O Z1041180516 [0,0,0,0,0,2|1,0,1]=4 143 B9R0.53 CN(CC(=O)O)CC(=O)O Z119894774 [0,0,0,0,0,2|2,0,0]=4 144 B9R0.53 NC(=O)NC(=O)NC(=O)N Z1203578071 [0,0,0,0,0,2|2,0,0]=4 145 B9R0.53 O=C(O)CC(O)CC(=O)O Z1198167174 [0,0,0,0,0,2|0,0,2]=4