0 B7R0.6 C(C(=O)O)=CC(=O)O HY-W015883 [0,0,0,0,0,0|0,0,0]=0 1 B7R0.6 CC(=O)CCC(=O)O HY-Y0839 [0,0,0,0,0,0|1,0,2]=3 2 B7R0.6 CC(=O)NCC(=O)O HY-Y0069 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.6 CC(=O)NNC(C)=O HY-I0777 [0,0,0,0,0,0|4,0,0]=4 4 B7R0.6 N=C(N)NCC(=O)O HY-W021448 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.6 NC(=O)\C=C/C(=O)O HY-128750 [0,0,0,0,0,0|1,0,0]=1 6 B7R0.6 O=C(O)C#CC(=O)O HY-W094710 [0,0,0,0,0,0|0,0,2]=2 7 B7R0.6 O=C(O)CCC(=O)O HY-N0420 [0,0,0,0,0,0|0,0,2]=2 8 B7R0.6 O=C(O)CCC(=O)O HY-N0420R [0,0,0,0,0,0|0,0,2]=2 9 B7R0.6 O=C(O)CC[N+](=O)[O-] HY-W012875 [0,0,0,0,0,0|1,0,3]=4 10 B7R0.6 O=C(O)\C=C/C(=O)O HY-Y0367 [0,0,0,0,0,0|0,0,0]=0 11 B7R0.6 O=C(O)\C=C\C(=O)O HY-107829 [0,0,0,0,0,0|0,0,0]=0 12 B7R0.6 O=C(O)\C=C\C(=O)O HY-W015883R [0,0,0,0,0,0|0,0,0]=0 13 B7R0.6 O=C([O-])CCC(=O)[O-] HY-W105775 [0,0,0,0,0,0|0,0,4]=4 14 B7R0.6 O=C([O-])\C=C\C(=O)[O-] HY-B1651 [0,0,0,0,0,0|0,0,2]=2 15 B7R0.6 O=[13C](O)CC[13C](=O)O HY-N0420S3 [0,0,0,0,0,0|0,0,2]=2 16 B6R0.4 C=CCCC(=O)O HY-Y0624 [1,0,0,0,0,0|1,0,2]=4 17 B6R0.4 CC\C=C\C(=O)O HY-W061674 [1,0,0,0,0,0|1,0,1]=3 18 B6R0.4 C\C=C\CC(=O)O HY-W088501 [1,0,0,0,0,0|1,0,1]=3 19 B6R0.4 NC\C=C\C(=O)O HY-100800 [1,0,0,0,0,0|1,0,1]=3 20 B6R0.4 O=CNCC(=O)O HY-128735 [1,0,0,0,0,0|1,0,1]=3 21 B8R0.9 CCC(=O)NCC(=O)O HY-W587803 [0,1,0,0,0,0|2,0,1]=4 22 B8R0.9 COC(=O)CCC(C)=O HY-N3272 [0,1,0,0,0,0|1,0,2]=4 23 B8R0.9 COC(=O)\C=C\C(=O)O HY-103252 [0,1,0,0,0,0|0,0,0]=1 24 B8R0.9 NCC(=O)CCC(=O)O HY-N0305 [0,1,0,0,0,0|1,0,2]=4 25 B8R0.9 NCC(=O)CCC(=O)O HY-N0305R [0,1,0,0,0,0|1,0,2]=4 26 B8R0.9 NCC(=O)NCC(=O)O HY-D0889R [0,1,0,0,0,0|2,0,1]=4 27 B8R0.23 C=C(CC(=O)O)C(=O)O HY-Y0520 [0,1,0,0,0,0|0,0,1]=2 28 B8R0.23 C=C(CC(=O)O)C(=O)O HY-Y0520R [0,1,0,0,0,0|0,0,1]=2 29 B8R0.23 CC(=O)N[C@@H](C)C(=O)O HY-W004066 [0,1,0,0,0,0|2,0,1]=4 30 B8R0.23 CC(=O)N[C@@H](C)C(=O)O HY-W004066R [0,1,0,0,0,0|2,0,1]=4 31 B8R0.23 CC(CC(=O)O)C(=O)O HY-W010381 [0,1,0,0,0,0|0,0,2]=3 32 B8R0.23 C\C(=C/C(=O)O)C(=O)O HY-78036 [0,1,0,0,0,0|0,0,0]=1 33 B8R0.23 C\C(=C\C(=O)O)C(=O)O HY-113298 [0,1,0,0,0,0|0,0,0]=1 34 B8R0.23 NC(=O)CC(N)C(=O)O HY-W017442 [0,1,0,0,0,0|1,0,2]=4 35 B8R0.23 NC(=O)C[C@@H](N)C(=O)O HY-W010378 [0,1,0,0,0,0|1,0,2]=4 36 B8R0.23 NC(=O)C[C@H](N)C(=O)O HY-N0667R [0,1,0,0,0,0|1,0,2]=4 37 B8R0.23 NC(=O)C[C@H](N)C(=O)O HY-W017443 [0,1,0,0,0,0|1,0,2]=4 38 B8R0.23 NC(CC(=O)O)C(=O)O HY-W015824 [0,1,0,0,0,0|0,0,2]=3 39 B8R0.23 N[C@@H](CC(=O)O)C(=O)O HY-N0666R [0,1,0,0,0,0|0,0,2]=3 40 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] HY-N0666C [0,1,0,0,0,0|0,0,3]=4 41 B8R0.23 N[C@@H](CS(=O)O)C(=O)O HY-100804 [0,1,0,0,0,0|1,0,2]=4 42 B8R0.23 N[C@@H](CS(=O)O)C(=O)O HY-W017230 [0,1,0,0,0,0|1,0,2]=4 43 B8R0.23 O=C(O)CC(=O)C(=O)O HY-W010382 [0,1,0,0,0,0|0,0,1]=2 44 B8R0.23 O=C(O)CC(=O)C(=O)O HY-W010382R [0,1,0,0,0,0|0,0,1]=2 45 B8R0.23 O=C(O)CC(O)C(=O)O HY-Y1311 [0,1,0,0,0,0|0,0,2]=3 46 B8R0.23 O=C(O)CC(O)C(=O)O HY-Y1311R [0,1,0,0,0,0|0,0,2]=3 47 B8R0.23 O=C(O)CC(S)C(=O)O HY-106381 [0,1,0,0,0,0|0,0,2]=3 48 B8R0.23 O=C(O)C[C@@H](O)C(=O)O HY-20558 [0,1,0,0,0,0|0,0,2]=3 49 B8R0.23 O=C(O)C[C@@H](O)C(=O)O HY-20558R [0,1,0,0,0,0|0,0,2]=3 50 B8R0.23 O=C(O)C[C@H](O)C(=O)O HY-Y1069 [0,1,0,0,0,0|0,0,2]=3 51 B8R0.23 [15NH2]C(=O)C[C@H]([15NH2])C(=O)O HY-N0667S2 [0,1,0,0,0,0|1,0,2]=4 52 B8R0.23 [15NH2][13C@@H]([13CH2][13C](=O)O)[13C](=O)O HY-N0666S1 [0,1,0,0,0,0|0,0,2]=3 53 B8R0.29 O=C(O)CCS(=O)(=O)O HY-W251779 [0,1,0,0,0,0|1,0,2]=4 54 B8R0.29 O=C(O)COP(=O)(O)O HY-138877A [0,1,0,0,0,0|2,0,1]=4 55 B8R1.3 CC1=CNC(=O)C=C1 HY-W010566 [0,0,0,1,0,0|3,0,0]=4 56 B8R1.3 O=C1C=CC(=O)NN1 HY-59354 [0,0,0,1,0,0|2,0,0]=3 57 B8R1.3 O=C1C=CC(Br)=CN1 HY-59165 [0,0,0,1,0,0|3,0,0]=4 58 B8R1.3 O=C1C=CC(Cl)=CN1 HY-W008822 [0,0,0,1,0,0|3,0,0]=4 59 B6R0.2 CC(=O)\C=C(\C)[O-] HY-W020952 [0,0,0,0,1,0|2,0,1]=4 60 B6R0.2 CC(O)CC(=O)O HY-113378 [0,0,0,0,1,0|1,0,2]=4 61 B6R0.2 C[C@@H](O)CC(=O)O HY-W051723 [0,0,0,0,1,0|1,0,2]=4 62 B6R0.2 C[C@H](O)CC(=O)O HY-W050031 [0,0,0,0,1,0|1,0,2]=4 63 B6R0.2 O=C(O)[Ca]C(=O)O HY-Y0262D [0,0,0,0,1,0|1,0,0]=2 64 B6R0.2 O=C(O)[SnH2]C(=O)O HY-W105856 [0,0,0,0,1,0|1,0,0]=2 65 B6R0.2 O=C([O-])CC(=O)[O-] HY-W283726 [0,0,0,0,1,0|0,0,3]=4 66 B8R0.28 CC(=O)CCCC(=O)O HY-W001957 [0,0,0,0,0,1|1,0,2]=4 67 B8R0.28 CC(=O)NCCC(=O)O HY-66007 [0,0,0,0,0,1|1,0,2]=4 68 B8R0.28 NC(=O)NCCC(=O)O HY-113285 [0,0,0,0,0,1|1,0,2]=4 69 B8R0.28 O=C(O)CCCC(=O)O HY-W008820 [0,0,0,0,0,1|0,0,2]=3 70 B8R0.28 O=C(O)CCCC(=O)O HY-W008820R [0,0,0,0,0,1|0,0,2]=3 71 B8R0.28 O=C(O)CNCC(=O)O HY-W012683 [0,0,0,0,0,1|0,0,2]=3 72 B8R0.28 O=C(O)\C=C\CC(=O)O HY-W073501 [0,0,0,0,0,1|0,0,0]=1 73 B8R0.28 O=C(O)\C=C\CC(=O)O HY-W073501A [0,0,0,0,0,1|0,0,0]=1 74 B5R0.1 C=CCC(=O)O HY-W068697 [2,0,0,0,0,0|0,0,1]=3 75 B5R0.1 CC(C)=CC=O HY-34409 [2,0,0,0,0,0|2,0,0]=4 76 B5R0.1 C\C=C\C(=O)O HY-Y1644 [2,0,0,0,0,0|0,0,1]=3 77 B5R0.2 CC\C=C\C=O HY-W111375 [2,0,0,0,0,0|1,0,1]=4 78 B5R0.2 OC\C=C/CO HY-W027631 [2,0,0,0,0,0|0,0,2]=4 79 B7R0.3 CO\C=C\C(=O)OC HY-W007972 [1,1,0,0,0,0|2,0,0]=4 80 B7R0.4 CCC\C=C\C(=O)O HY-W010531 [1,1,0,0,0,0|1,0,1]=4 81 B7R0.4 CC\C=C\CC(=O)O HY-W010532 [1,1,0,0,0,0|1,0,1]=4 82 B7R0.4 C\C=C\C=C\C(=O)O HY-N0626 [1,1,0,0,0,0|1,0,0]=3 83 B7R0.4 C\C=C\C=C\C(=O)O HY-N0626R [1,1,0,0,0,0|1,0,0]=3 84 B7R0.4 C\C=C\C=C\C(=O)[O-] HY-N0626A [1,1,0,0,0,0|1,0,1]=4 85 B7R0.4 C\C=C\C=C\C(=O)[O-] HY-N0626AR [1,1,0,0,0,0|1,0,1]=4 86 B7R0.5 CC\C=C(/C)C(=O)O HY-W010533 [1,1,0,0,0,0|1,0,1]=4 87 B7R0.9 O=C(O)CP(=O)(O)O HY-128744 [0,1,0,0,1,0|1,0,1]=4 88 B7R0.16 CC(C(=O)O)C(=O)O HY-103395 [0,1,0,0,1,0|0,0,1]=3 89 B7R0.16 NC(C(=O)O)C(=O)O HY-112052 [0,1,0,0,1,0|0,0,1]=3 90 B7R0.16 O=C([O-])C(=O)C(=O)[O-] HY-W540188A [0,1,0,0,1,0|0,0,2]=4 91 B9R0.1 COC(=O)CCCC(=O)O HY-W017523 [0,1,0,0,0,1|0,0,2]=4 92 B9R0.7 CC(CCC(=O)O)C(=O)O HY-W017524 [0,1,0,0,0,1|0,0,2]=4 93 B9R0.7 C[C@H](NCC(=O)O)C(=O)O HY-W105634 [0,1,0,0,0,1|0,0,2]=4 94 B9R0.7 NC(CCC(=O)O)C(=O)O HY-W010108 [0,1,0,0,0,1|0,0,2]=4 95 B9R0.7 NC(CCC(=O)O)C(=O)O HY-W041895 [0,1,0,0,0,1|0,0,2]=4 96 B9R0.7 N[13C@@H]([13CH2][13CH2][13C](=O)O)[13C](=O)O HY-14608S5 [0,1,0,0,0,1|0,0,2]=4 97 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O HY-112111 [0,1,0,0,0,1|0,0,2]=4 98 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O HY-14608 [0,1,0,0,0,1|0,0,2]=4 99 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O HY-14608R [0,1,0,0,0,1|0,0,2]=4 100 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O HY-W016319 [0,1,0,0,0,1|0,0,2]=4 101 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O HY-W419700 [0,1,0,0,0,1|0,0,2]=4 102 B9R0.7 N[C@@H](CCC(=O)O)[13C](=O)O HY-14608S1 [0,1,0,0,0,1|0,0,2]=4 103 B9R0.7 N[C@H](CCC(=O)O)C(=O)O HY-100805 [0,1,0,0,0,1|0,0,2]=4 104 B9R0.7 N[C@H](CCC(=O)O)C(=O)O HY-100805R [0,1,0,0,0,1|0,0,2]=4 105 B9R0.7 O=C(O)CCC(=O)C(=O)O HY-W013636 [0,1,0,0,0,1|0,0,1]=3 106 B9R0.7 O=C(O)CCC(=O)C(=O)O HY-W013636C [0,1,0,0,0,1|0,0,1]=3 107 B9R0.7 O=C(O)CCC(=O)C(=O)O HY-W013636R [0,1,0,0,0,1|0,0,1]=3 108 B9R0.7 O=C(O)CNC(=O)C(=O)O HY-12315 [0,1,0,0,0,1|0,0,1]=3 109 B9R0.7 O=[13C](O)[13CH2][13CH2][13C](=O)[13C](=O)O HY-W013636S [0,1,0,0,0,1|0,0,1]=3 110 B9R0.7 [15NH2][C@@H](CCC(=O)O)C(=O)O HY-14608S2 [0,1,0,0,0,1|0,0,2]=4 111 B9R0.53 CC(CC(=O)O)CC(=O)O HY-113410 [0,1,0,0,0,1|0,0,2]=4 112 B9R0.53 CN(CC(=O)O)CC(=O)O HY-W007872 [0,1,0,0,0,1|0,0,2]=4 113 B9R0.53 C\C(=C/C(=O)O)CC(=O)O HY-139427 [0,1,0,0,0,1|0,0,0]=2 114 B9R0.53 O=C(O)CC(=O)CC(=O)O HY-W007752 [0,1,0,0,0,1|0,0,1]=3 115 B9R0.23 N[C@@H](CC(=O)O)C(=O)O[K] HY-N0666A [0,2,0,0,0,0|0,0,2]=4 116 B9R0.24 COC(=O)CCC(=O)OC HY-Y0808 [0,2,0,0,0,0|0,0,2]=4 117 B9R0.24 COC(=O)\C=C\C(=O)OC HY-17363 [0,2,0,0,0,0|0,0,0]=2 118 B9R0.24 COC(=O)\C=C\C(=O)OC HY-17363R [0,2,0,0,0,0|0,0,0]=2 119 B9R0.24 O=C(CCC(=O)O[Na])O[Na] HY-W015410 [0,2,0,0,0,0|0,0,2]=4 120 B9R0.24 O=C(CCC(=O)O[Na])O[Na] HY-W094516 [0,2,0,0,0,0|0,0,2]=4 121 B9R0.24 O=C(\C=C\C(=O)O[Na])O[Na] HY-W015883A [0,2,0,0,0,0|0,0,0]=2 122 B9R0.42 C=C(CC(=O)OC)C(=O)O HY-W094214 [0,2,0,0,0,0|0,0,1]=3 123 B9R0.42 COC(=O)C[C@H](N)C(=O)O HY-Y1801 [0,2,0,0,0,0|0,0,2]=4 124 B9R0.42 N[C@@H](CC(=O)O[Na])C(=O)O HY-W140900 [0,2,0,0,0,0|0,0,2]=4 125 B9R0.42 OCC(=O)OC(C)C(=O)O HY-B2247 [0,2,0,0,0,0|1,0,1]=4 126 B9R0.48 CCOC(=O)\C=C\C(=O)O HY-W019696 [0,2,0,0,0,0|0,0,0]=2 127 B9R0.11 CC(C)(CC(=O)O)C(=O)O HY-W015641 [0,2,0,0,0,0|0,0,2]=4 128 B9R0.11 CC(N)(CC(=O)O)C(=O)O HY-W142119 [0,2,0,0,0,0|0,0,2]=4 129 B9R0.39 CNC(CC(=O)O)C(=O)O HY-W017500 [0,2,0,0,0,0|0,0,2]=4 130 B9R0.39 CN[C@H](CC(=O)O)C(=O)O HY-17551 [0,2,0,0,0,0|0,0,2]=4 131 B9R0.57 C=C(OP(=O)(O)O)C(=O)O HY-W011704 [0,2,0,0,0,0|2,0,0]=4 132 B9R0.57 C=C(OP(=O)(O)O)C(=O)O HY-W011704A [0,2,0,0,0,0|2,0,0]=4 133 B9R0.79 CC(C(=O)O)C(N)C(=O)O HY-W017501 [0,2,0,0,0,0|0,0,2]=4 134 B9R0.79 O=C(O)C(Br)C(Br)C(=O)O HY-133681A [0,2,0,0,0,0|0,0,2]=4 135 B9R0.79 O=C(O)C(O)C(O)C(=O)O HY-N2436 [0,2,0,0,0,0|0,0,2]=4 136 B9R0.79 O=C(O)C(O)C(O)C(=O)O HY-N2436R [0,2,0,0,0,0|0,0,2]=4 137 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O HY-Y1134 [0,2,0,0,0,0|0,0,2]=4 138 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O HY-D0850 [0,2,0,0,0,0|0,0,2]=4 139 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O HY-Y1315 [0,2,0,0,0,0|0,0,2]=4 140 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O HY-B1768 [0,2,0,0,0,0|0,0,2]=4 141 B9R0.79 O=C(O)\C(O)=C(/O)C(=O)O HY-128734 [0,2,0,0,0,0|0,0,0]=2 142 B9R0.79 [2H]\C(C(=O)O)=C(\[2H])C(=O)O HY-W015883S3 [0,2,0,0,0,0|0,0,0]=2 143 B7R1.2 CC1=CCC(=O)O1 HY-N0548 [1,0,0,1,0,0|1,0,1]=4 144 B7R1.2 O=C1C=CC(=O)N1 HY-W007324 [1,0,0,1,0,0|1,0,0]=3 145 B7R1.2 O=C1CCC(=O)O1 HY-79369 [1,0,0,1,0,0|0,0,2]=4 146 B7R1.3 O=C1C=CC=CN1 HY-Y0191 [1,0,0,1,0,0|2,0,0]=4 147 B7R1.3 OC1=CC=CN=C1 HY-Y1129 [1,0,0,1,0,0|2,0,0]=4 148 B9R1.35 O=C(O)C1=CC=C(Br)S1 HY-30133 [0,0,0,1,0,1|1,1,0]=4 149 B9R1.35 O=C(O)C1=CC=C(Cl)S1 HY-76835 [0,0,0,1,0,1|1,1,0]=4 150 B9R1.35 O=C(O)C1=CN=C(Br)S1 HY-33287 [0,0,0,1,0,1|1,1,0]=4 151 B9R1.161 O=C(O)[C@H]1O[C@H]1C(=O)O HY-125791 [0,0,0,1,0,1|0,0,2]=4 152 B9R1.1 COC1=CC=C(O)C=C1 HY-30270 [0,1,0,1,0,0|2,0,0]=4 153 B9R1.1 O=CC1=CC=C(O)C=C1 HY-Y0313 [0,1,0,1,0,0|2,0,0]=4 154 B9R1.1 O=CC1=CC=C(O)C=C1 HY-Y0313R [0,1,0,1,0,0|2,0,0]=4 155 B9R1.1 OCC1=CC=C(O)C=C1 HY-Y0892 [0,1,0,1,0,0|2,0,0]=4 156 B9R1.1 OCC1=NC=C(O)C=C1 HY-W007140 [0,1,0,1,0,0|2,0,0]=4 157 B9R1.69 CC1=CC(O)=CC=C1O HY-W012817 [0,1,0,1,0,0|2,0,0]=4 158 B9R1.69 OC1=CC=C(Cl)C(O)=C1 HY-W015658 [0,1,0,1,0,0|2,0,0]=4 159 B9R1.69 OC1=CC=C(F)C(O)=C1 HY-W003112 [0,1,0,1,0,0|2,0,0]=4 160 B9R1.69 OC1=CC=C(O)C(O)=C1 HY-W010451 [0,1,0,1,0,0|1,0,1]=4 161 B5R0.5 CC(=O)C(=O)O HY-Y0781 [0,0,0,0,2,0|1,0,0]=3 162 B5R0.5 CC(=O)C(=O)O HY-Y0781R [0,0,0,0,2,0|1,0,0]=3 163 B5R0.5 CC(=O)[13C](=O)O HY-Y0781S1 [0,0,0,0,2,0|1,0,0]=3 164 B5R0.5 CC(O)C(=O)O HY-B1530 [0,0,0,0,2,0|1,0,1]=4 165 B5R0.5 CC(O)C(=O)O HY-B2227 [0,0,0,0,2,0|1,0,1]=4 166 B5R0.5 CC(O)C(=O)O HY-B2227D [0,0,0,0,2,0|1,0,1]=4 167 B5R0.5 CC(O)C(=O)O HY-B2227R [0,0,0,0,2,0|1,0,1]=4 168 B5R0.5 CC(O)C(=O)O HY-W250313 [0,0,0,0,2,0|1,0,1]=4 169 B5R0.5 C[C@H](O)C(=O)O HY-Y0479 [0,0,0,0,2,0|1,0,1]=4 170 B5R0.5 NC(=O)C(=O)O HY-W013032 [0,0,0,0,2,0|1,0,0]=3 171 B5R0.5 O=C(O)C(=O)O HY-W041831 [0,0,0,0,2,0|0,0,0]=2 172 B5R0.5 O=C(O)C(=O)O HY-Y0262 [0,0,0,0,2,0|0,0,0]=2 173 B5R0.5 O=C(O)C(=O)O HY-Y0262A [0,0,0,0,2,0|0,0,0]=2 174 B5R0.5 O=C(O)C(=O)O HY-Y1297 [0,0,0,0,2,0|0,0,0]=2 175 B5R0.5 O=C(O)C(O)O HY-W019724 [0,0,0,0,2,0|0,0,2]=4 176 B9R0.55 O=C(O)CCCCC(=O)O HY-B2186 [0,0,0,0,0,2|0,0,2]=4 177 B9R0.55 O=C(O)CCCCC(=O)O HY-W017522 [0,0,0,0,0,2|0,0,2]=4 178 B9R0.55 O=C(O)CCCCC(=O)O HY-W017522R [0,0,0,0,0,2|0,0,2]=4 179 B9R0.55 O=C(O)CCCC[13C](=O)O HY-W017522S3 [0,0,0,0,0,2|0,0,2]=4 180 B9R0.55 O=C(O)C\C=C\CC(=O)O HY-128426 [0,0,0,0,0,2|0,0,0]=2 181 B9R0.55 O=C(O)\C=C/C=C\C(=O)O HY-W000800 [0,0,0,0,0,2|0,0,0]=2 182 B9R0.55 O=C(O)\C=C\C=C\C(=O)O HY-113247 [0,0,0,0,0,2|0,0,0]=2