0 B7R1.2 CC1=CC(=O)CC1 HY-W013014 [0,0,0,0,0,0|2,0,0]=2 1 B7R1.2 CC1=CCC(=O)O1 HY-N0548 [0,0,0,0,0,0|1,0,1]=2 2 B7R1.2 CC1CCC(=O)O1 HY-W015938 [0,0,0,0,0,0|1,0,1]=2 3 B7R1.2 O=C1C=CC(=O)N1 HY-W007324 [0,0,0,0,0,0|1,0,2]=3 4 B7R1.2 O=C1CCC(=O)C1 HY-75355 [0,0,0,0,0,0|1,0,0]=1 5 B7R1.2 O=C1CCC(=O)N1 HY-41877 [0,0,0,0,0,0|1,0,0]=1 6 B7R1.2 O=C1CCC(=O)O1 HY-79369 [0,0,0,0,0,0|0,0,0]=0 7 B7R1.2 O=C1CNC(=S)N1 HY-W012896 [0,0,0,0,0,0|2,1,0]=3 8 B7R1.2 O=C1CSC(=O)N1 HY-59272 [0,0,0,0,0,0|2,0,0]=2 9 B7R1.2 O=C1CSC(=S)N1 HY-W010365 [0,0,0,0,0,0|2,1,0]=3 10 B7R1.2 O=C1C[C@H](O)CN1 HY-W002597 [0,0,0,0,0,0|2,0,2]=4 11 B6R1.2 N=C1CCCS1 HY-W015798 [1,0,0,0,0,0|1,1,1]=4 12 B6R1.2 O=C1C=CCC1 HY-W010643 [1,0,0,0,0,0|1,0,0]=2 13 B6R1.2 O=C1C=CCO1 HY-W008270 [1,0,0,0,0,0|2,0,0]=3 14 B6R1.2 O=C1CCOC1 HY-33900 [1,0,0,0,0,0|2,0,0]=3 15 B6R1.2 O=C1CCSC1 HY-W010594 [1,0,0,0,0,0|2,0,0]=3 16 B6R1.2 O=C1NCCN1 HY-W031536 [1,0,0,0,0,0|2,0,1]=4 17 B8R1.1 CC1=CC=C(C=O)O1 HY-Y0543 [0,1,0,0,0,0|1,0,2]=4 18 B8R1.1 CCC1CCC(=O)O1 HY-W015892 [0,1,0,0,0,0|1,0,1]=3 19 B8R1.18 CC1=CC(=O)C(C)O1 HY-W010553 [0,1,0,0,0,0|3,0,0]=4 20 B8R1.18 CC1=CC(=O)OC1=O HY-78035 [0,1,0,0,0,0|0,0,2]=3 21 B8R1.18 CC1CC(=O)OC1=O HY-Z0059 [0,1,0,0,0,0|0,0,0]=1 22 B8R1.18 CN1CC(=O)N=C1N HY-B0504 [0,1,0,0,0,0|3,0,0]=4 23 B8R1.18 CN1CC(=O)N=C1N HY-B0504R [0,1,0,0,0,0|3,0,0]=4 24 B8R1.18 CN1CC(=O)NC1=O HY-113382 [0,1,0,0,0,0|2,0,0]=3 25 B8R1.18 NN1CC(=O)NC1=O HY-23506 [0,1,0,0,0,0|2,0,0]=3 26 B8R1.18 NN1CC(=O)NC1=O HY-Y0469 [0,1,0,0,0,0|2,0,0]=3 27 B8R1.18 NN1CC(=O)NC1=O HY-Y0469R [0,1,0,0,0,0|2,0,0]=3 28 B8R1.18 O=C1C=C(Br)C(=O)N1 HY-W076794 [0,1,0,0,0,0|1,0,2]=4 29 B8R1.50 CC1=C(O)C(=O)CO1 HY-W012927 [0,1,0,0,0,0|3,0,0]=4 30 B8R1.50 O=C1CCC(=O)N1Br HY-Y0775 [0,1,0,0,0,0|1,0,0]=2 31 B8R1.50 O=C1CCC(=O)N1Cl HY-Y0532 [0,1,0,0,0,0|1,0,0]=2 32 B8R1.50 O=C1CCC(=O)N1I HY-ER017 [0,1,0,0,0,0|1,0,0]=2 33 B8R1.50 O=C1CCC(=O)N1O HY-Y0623 [0,1,0,0,0,0|1,0,0]=2 34 B8R1.51 N[Pt+2]1(N)[O-]CC(=O)[O-]1 HY-13700 [0,1,0,0,0,0|3,0,0]=4 35 B8R1.51 O=C1CN[Al+3]([O-])([O-])[O-]1 HY-A0271 [0,1,0,0,0,0|2,0,1]=4 36 B6R0.1 C=CCC(=O)OC HY-W105369 [0,0,1,0,0,0|3,0,0]=4 37 B6R0.1 CCOC(=O)CN HY-76204 [0,0,1,0,0,0|2,0,1]=4 38 B6R0.1 COC(=O)OCCl HY-43384 [0,0,1,0,0,0|2,0,1]=4 39 B6R0.2 CC(=O)\C=C(\C)[O-] HY-W020952 [0,0,1,0,0,0|1,0,1]=3 40 B6R0.2 O=C(O)[Ca]C(=O)O HY-Y0262D [0,0,1,0,0,0|3,0,0]=4 41 B6R0.2 O=C(O)[SnH2]C(=O)O HY-W105856 [0,0,1,0,0,0|3,0,0]=4 42 B6R0.2 O=C([O-])CC(=O)[O-] HY-W283726 [0,0,1,0,0,0|3,0,0]=4 43 B6R0.4 C=CCCC(=O)O HY-Y0624 [0,0,1,0,0,0|1,0,0]=2 44 B6R0.4 CCCCC(N)=O HY-W144037 [0,0,1,0,0,0|2,0,1]=4 45 B6R0.4 CCNCC(=O)O HY-W141879 [0,0,1,0,0,0|2,0,1]=4 46 B6R0.4 CCOCC(=O)O HY-W027555 [0,0,1,0,0,0|2,0,1]=4 47 B6R0.4 CSCCC(=O)O HY-101401 [0,0,1,0,0,0|2,0,0]=3 48 B6R0.4 C\C=C\CC(=O)O HY-W088501 [0,0,1,0,0,0|1,0,1]=3 49 B6R0.4 NCCCC(=O)O HY-N0067 [0,0,1,0,0,0|1,0,1]=3 50 B6R0.4 NCCCC(=O)O HY-N0067R [0,0,1,0,0,0|1,0,1]=3 51 B6R0.4 O=CNCC(=O)O HY-128735 [0,0,1,0,0,0|1,0,0]=2 52 B6R0.4 [N-]=[N+]=NCC(=O)O HY-151719 [0,0,1,0,0,0|3,0,0]=4 53 B8R1.3 O=C1C=CC(=O)NN1 HY-59354 [0,0,0,0,0,1|1,0,2]=4 54 B8R1.3 O=C1CCC(=O)CC1 HY-W010554 [0,0,0,0,0,1|1,0,0]=2 55 B8R1.4 O=C1C=CNC(=O)N1 HY-I0960 [0,0,0,0,0,1|1,0,2]=4 56 B8R1.4 O=C1C=CNC(=O)N1 HY-I0960R [0,0,0,0,0,1|1,0,2]=4 57 B8R1.4 O=C1CCCC(=O)C1 HY-W007466 [0,0,0,0,0,1|1,0,0]=2 58 B8R1.4 O=C1CCCC(=O)N1 HY-I0466 [0,0,0,0,0,1|1,0,0]=2 59 B8R1.4 O=C1CCNC(=O)N1 HY-W012926 [0,0,0,0,0,1|1,0,0]=2 60 B8R1.4 O=C1COCC(=O)O1 HY-W074326 [0,0,0,0,0,1|0,0,0]=1 61 B8R1.4 O=[13C]1[13CH]=[13CH][15NH][13C](=O)[15NH]1 HY-I0960S3 [0,0,0,0,0,1|1,0,2]=4 62 B5R0.1 C#CCC(=O)O HY-W004784 [1,0,1,0,0,0|0,0,2]=4 63 B5R0.1 C=CCC(=O)O HY-W068697 [1,0,1,0,0,0|0,0,1]=3 64 B5R0.1 CC(=O)CCO HY-W051287 [1,0,1,0,0,0|1,0,1]=4 65 B5R0.1 CC(C)=CC=O HY-34409 [1,0,1,0,0,0|2,0,0]=4 66 B5R0.1 CCCC(N)=O HY-W088319 [1,0,1,0,0,0|1,0,1]=4 67 B5R0.1 CCOC(N)=O HY-B1207 [1,0,1,0,0,0|1,0,1]=4 68 B5R0.1 CCOC(N)=O HY-B1207R [1,0,1,0,0,0|1,0,1]=4 69 B5R0.1 CNCC(=O)O HY-101037 [1,0,1,0,0,0|1,0,1]=4 70 B5R0.1 CNCC(=O)O HY-101037R [1,0,1,0,0,0|1,0,1]=4 71 B5R0.1 COCC(=O)O HY-Y1009 [1,0,1,0,0,0|1,0,1]=4 72 B5R0.1 C\C=C\C(=O)O HY-Y1644 [1,0,1,0,0,0|1,0,1]=4 73 B5R0.1 NCCC(=O)O HY-N0230 [1,0,1,0,0,0|1,0,0]=3 74 B5R0.1 NCCS(=O)O HY-100803 [1,0,1,0,0,0|2,0,0]=4 75 B5R0.1 NOCC(=O)O HY-107994 [1,0,1,0,0,0|2,0,0]=4 76 B5R0.2 CC\C=C\C=O HY-W111375 [1,0,1,0,0,0|1,0,0]=3 77 B5R0.3 CCC(=O)CO HY-W005327 [1,0,1,0,0,0|0,0,2]=4 78 B5R0.3 CCC(=O)O[Na] HY-B1773A [1,0,1,0,0,0|1,0,0]=3 79 B5R0.3 CCC(C)C=O HY-W020678 [1,0,1,0,0,0|1,0,1]=4 80 B5R0.3 CC[13C](=O)O[Na] HY-B1773AS [1,0,1,0,0,0|1,0,0]=3 81 B5R0.3 COC(=O)CN HY-Y1789 [1,0,1,0,0,0|1,0,1]=4 82 B5R0.3 NCC(=O)O[Na] HY-W015946 [1,0,1,0,0,0|2,0,0]=4 83 B5R0.3 O=C(CI)O[Na] HY-D0849 [1,0,1,0,0,0|2,0,0]=4 84 B5R0.3 O=C(CO)O[Na] HY-W088011B [1,0,1,0,0,0|2,0,0]=4 85 B5R0.3 O=C(CS)O[Na] HY-W115724 [1,0,1,0,0,0|2,0,0]=4 86 B5R1.1 C1=COC=N1 HY-34631 [2,0,0,0,0,0|1,0,1]=4 87 B7R0.2 CCC(C)OC(C)=O HY-158759 [0,1,1,0,0,0|1,0,1]=4 88 B7R0.2 COC(=O)CC(C)=O HY-Y1298 [0,1,1,0,0,0|2,0,0]=4 89 B7R0.5 CCOC(=O)[C@@H](C)N HY-W017350 [0,1,1,0,0,0|1,0,1]=4 90 B7R0.5 CCOC(=O)[C@H](C)N HY-I0517 [0,1,1,0,0,0|1,0,1]=4 91 B7R0.7 CCOC(=O)CCN HY-Y1153 [0,1,1,0,0,0|1,0,1]=4 92 B7R0.4 C#CCCCC(=O)O HY-Y0925 [0,1,1,0,0,0|1,0,1]=4 93 B7R0.4 C#CCNCC(=O)O HY-142035 [0,1,1,0,0,0|1,0,1]=4 94 B7R0.4 CC\C=C\CC(=O)O HY-W010532 [0,1,1,0,0,0|1,0,1]=4 95 B7R0.4 NCCCCC(=O)O HY-W015878 [0,1,1,0,0,0|1,0,1]=4 96 B7R0.4 NCCOCC(=O)O HY-140643 [0,1,1,0,0,0|1,0,1]=4 97 B7R0.4 NCCOCC(=O)O HY-140644 [0,1,1,0,0,0|1,0,1]=4 98 B7R0.4 O=C(O)CCCCBr HY-W016456 [0,1,1,0,0,0|1,0,1]=4 99 B7R0.4 O=C(O)COCCBr HY-130163 [0,1,1,0,0,0|1,0,1]=4 100 B7R0.4 O=C(O)COCCS HY-140730 [0,1,1,0,0,0|0,1,1]=4 101 B7R0.6 C(C(=O)O)=CC(=O)O HY-W015883 [0,1,1,0,0,0|0,0,2]=4 102 B7R0.6 CC(=O)CCC(=O)O HY-Y0839 [0,1,1,0,0,0|0,0,0]=2 103 B7R0.6 CC(=O)NCC(=O)O HY-Y0069 [0,1,1,0,0,0|1,0,0]=3 104 B7R0.6 CC(C)CCC(=O)O HY-W015882 [0,1,1,0,0,0|1,0,1]=4 105 B7R0.6 CC(C)CCC(=O)O HY-W015882R [0,1,1,0,0,0|1,0,1]=4 106 B7R0.6 N=C(N)NCC(=O)O HY-W021448 [0,1,1,0,0,0|2,0,0]=4 107 B7R0.6 NC(=O)\C=C/C(=O)O HY-128750 [0,1,1,0,0,0|0,0,2]=4 108 B7R0.6 O=C(O)C#CC(=O)O HY-W094710 [0,1,1,0,0,0|0,0,2]=4 109 B7R0.6 O=C(O)CCC(=O)O HY-N0420 [0,1,1,0,0,0|0,0,0]=2 110 B7R0.6 O=C(O)CCC(=O)O HY-N0420R [0,1,1,0,0,0|0,0,0]=2 111 B7R0.6 O=C(O)CC[N+](=O)[O-] HY-W012875 [0,1,1,0,0,0|1,0,0]=3 112 B7R0.6 O=C(O)\C=C/C(=O)O HY-Y0367 [0,1,1,0,0,0|0,0,2]=4 113 B7R0.6 O=C(O)\C=C\C(=O)O HY-107829 [0,1,1,0,0,0|0,0,2]=4 114 B7R0.6 O=C(O)\C=C\C(=O)O HY-W015883R [0,1,1,0,0,0|0,0,2]=4 115 B7R0.6 O=C([O-])CCC(=O)[O-] HY-W105775 [0,1,1,0,0,0|0,0,1]=3 116 B7R0.6 O=[13C](O)CC[13C](=O)O HY-N0420S3 [0,1,1,0,0,0|0,0,0]=2 117 B7R1.4 CN1CCCC1=O HY-Y1275 [1,1,0,0,0,0|1,0,1]=4 118 B7R1.4 NC1CCSC1=O HY-101404 [1,1,0,0,0,0|0,1,1]=4 119 B7R1.4 N[C@@H]1CONC1=O HY-B0030 [1,1,0,0,0,0|2,0,0]=4 120 B7R1.4 N[C@@H]1CONC1=O HY-B0030R [1,1,0,0,0,0|2,0,0]=4 121 B7R1.4 N[C@H]1CCSC1=O HY-101404A [1,1,0,0,0,0|0,1,1]=4 122 B7R1.4 N[C@H]1CONC1=O HY-B1122 [1,1,0,0,0,0|2,0,0]=4 123 B7R1.4 [C@H]1(N)CCOC1=O HY-W015800 [1,1,0,0,0,0|0,0,1]=3 124 B9R1.69 C[C@@H]1NC(=O)CNC1=O HY-75564 [0,1,0,0,0,1|2,0,0]=4 125 B9R1.3 O=C1CCCC(=O)C1Br HY-W027690 [0,1,0,0,0,1|1,0,0]=3 126 B9R1.35 O=C1CCC(C(=O)O)N1 HY-W012738 [0,2,0,0,0,0|1,0,1]=4 127 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 HY-76082 [0,2,0,0,0,0|1,0,1]=4 128 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 HY-76082R [0,2,0,0,0,0|1,0,1]=4 129 B9R1.35 O=C1CC[C@H](C(=O)O)N1 HY-W002304 [0,2,0,0,0,0|1,0,1]=4 130 B9R1.37 CN1C(=O)NC(=O)C1O HY-111314 [0,2,0,0,0,0|2,0,0]=4 131 B9R1.38 CC1(C)OC(=O)NC1=O HY-B1348 [0,2,0,0,0,0|2,0,0]=4 132 B7R1.3 O=C1CCCCO1 HY-W012997 [0,0,1,1,0,0|1,0,1]=4 133 B7R1.18 O=C(O)C1CNC1 HY-Y0530 [0,0,1,1,0,0|2,0,0]=4 134 B7R1.18 O=C(O)[C@@H]1CCN1 HY-W050044 [0,0,1,1,0,0|1,0,1]=4 135 B7R1.18 O=C(O)[C@H]1CCN1 HY-W017755 [0,0,1,1,0,0|1,0,1]=4 136 B5R0.5 C=C(C)C(N)=O HY-W020027 [0,0,1,0,1,0|2,0,0]=4 137 B5R0.5 CC(=O)C(=O)O HY-Y0781 [0,0,1,0,1,0|1,0,0]=3 138 B5R0.5 CC(=O)C(=O)O HY-Y0781R [0,0,1,0,1,0|1,0,0]=3 139 B5R0.5 CC(=O)N(C)C HY-W042416 [0,0,1,0,1,0|2,0,0]=4 140 B5R0.5 CC(=O)[13C](=O)O HY-Y0781S1 [0,0,1,0,1,0|1,0,0]=3 141 B5R0.5 NC(=O)C(=O)O HY-W013032 [0,0,1,0,1,0|2,0,0]=4 142 B5R0.5 O=C(O)C(=O)O HY-W041831 [0,0,1,0,1,0|2,0,0]=4 143 B5R0.5 O=C(O)C(=O)O HY-Y0262 [0,0,1,0,1,0|2,0,0]=4 144 B5R0.5 O=C(O)C(=O)O HY-Y0262A [0,0,1,0,1,0|2,0,0]=4 145 B5R0.5 O=C(O)C(=O)O HY-Y1297 [0,0,1,0,1,0|2,0,0]=4 146 B5R0.5 [2H]N(C)C(C)=O HY-W020018S1 [0,0,1,0,1,0|2,0,0]=4 147 B5R1.2 O=C1CCO1 HY-107931 [1,0,0,0,1,0|0,0,0]=2 148 B5R1.2 O=C1COC1 HY-76440 [1,0,0,0,1,0|1,0,1]=4 149 B9R1.48 O=C1CCCCC(=O)C1 HY-W002860 [0,0,0,0,0,2|1,0,0]=3