0 B5R0.1 CNCC(=O)O HY-W012791 [0,0,0,0,0,0|2,0,0]=2 1 B5R0.1 C\C=C\C(C)=O HY-34748 [0,0,0,0,0,0|0,0,2]=2 2 B5R0.1 NOCC(=O)O HY-107994A [0,0,0,0,0,0|3,0,0]=3 3 B5R0.1 [15NH2]CCC(=O)O HY-N0230S1 [0,0,0,0,0,0|2,0,0]=2 4 B4R0.1 C=CC(=O)O HY-W243303B [1,0,0,0,0,0|1,0,2]=4 5 B4R0.1 C=CC(=O)O HY-W243303M [1,0,0,0,0,0|1,0,2]=4 6 B4R0.1 C=CC(N)=O HY-W115727E [1,0,0,0,0,0|1,0,2]=4 7 B4R0.1 CC(=O)CN HY-W004850 [1,0,0,0,0,0|1,0,0]=2 8 B4R0.1 CCB(O)O HY-W000933 [1,0,0,0,0,0|2,0,1]=4 9 B4R0.1 CSC(=N)N HY-79457 [1,0,0,0,0,0|3,0,0]=4 10 B4R0.1 C[C@H](N)CO HY-Y0837 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 C[C@H](O)CO HY-79334 [1,0,0,0,0,0|1,0,2]=4 12 B4R0.1 [13CH3][13CH2][13C](=O)O HY-B1773AS3 [1,0,0,0,0,0|1,0,0]=2 13 B4R0.1 [13CH3][13C](=O)O[Na] HY-W749209 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.1 [15NH2]C[13C](=O)O HY-Y0966S5 [1,0,0,0,0,0|2,0,0]=3 15 B4R0.1 [15NH2][13CH2]C(=O)O HY-Y0966S7 [1,0,0,0,0,0|2,0,0]=3 16 B4R0.1 [15NH2][13CH2][13C](=O)O HY-Y0966S6 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.2 CCCNC HY-W250110E [1,0,0,0,0,0|1,0,0]=2 18 B4R0.2 CCCNC HY-W250110I [1,0,0,0,0,0|1,0,0]=2 19 B4R0.2 O=COO[Na] HY-ER013B [1,0,0,0,0,0|3,0,0]=4 20 B4R0.2 [Li]OOC=O HY-Y0292 [1,0,0,0,0,0|3,0,0]=4 21 B6R0.1 C[13CH2][13CH2][13C](=O)O[Na] HY-W750796 [0,1,0,0,0,0|1,0,0]=2 22 B6R0.1 C\C=N\N(C)C=O HY-W762013 [0,1,0,0,0,0|2,0,1]=4 23 B6R0.2 CC(=O)CC(=O)O HY-112540 [0,1,0,0,0,0|1,0,1]=3 24 B6R0.2 CC(C)=CC(=O)O HY-W010611 [0,1,0,0,0,0|1,0,2]=4 25 B6R0.2 CC(C)CC(=O)O HY-W012980R [0,1,0,0,0,0|1,0,0]=2 26 B6R0.2 CC(C)NC(C)C HY-B2210 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.3 C(C)=C(/C)C(=O)O HY-N6929 [0,1,0,0,0,0|1,0,2]=4 28 B6R0.3 CC(=O)C(=O)O[Na] HY-W015913 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.3 CC(=O)C(=O)O[Na] HY-W015913R [0,1,0,0,0,0|2,0,1]=4 30 B6R0.3 CC(=O)[13C](=O)O[Na] HY-Y0781S3 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.3 CC(C)[C@@H](N)CO HY-30167 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.3 CCC(=O)C(C)=O HY-W012998R [0,1,0,0,0,0|0,0,1]=2 33 B6R0.3 CCC(Br)C(=O)O HY-W015333 [0,1,0,0,0,0|1,0,0]=2 34 B6R0.3 CC[C@@H](O)C(=O)O HY-113381A [0,1,0,0,0,0|1,0,0]=2 35 B6R0.3 CNC(C)C(=O)O HY-W010591 [0,1,0,0,0,0|2,0,0]=3 36 B6R0.3 C[13C](=O)C(=O)O[Na] HY-Y0781S [0,1,0,0,0,0|2,0,1]=4 37 B6R0.3 N[C@@H]([13CH2]O)C(=O)O HY-N0650S1 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.3 O=C(O)C(=O)CO HY-113013 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.3 [15NH2][C@@H](CO)C(=O)O HY-N0650S10 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.3 [15NH2][C@@H](CO)[13C](=O)O HY-N0650S6 [0,1,0,0,0,0|2,0,0]=3 41 B6R0.3 [15NH2][C@@H](CS)C(=O)O HY-Y0337S1 [0,1,0,0,0,0|2,0,0]=3 42 B6R0.4 C#CCCC(=O)O HY-Y1230 [0,1,0,0,0,0|1,0,1]=3 43 B6R0.4 O=C(O)\C=C\CO HY-100982 [0,1,0,0,0,0|1,0,2]=4 44 B6R0.5 C[N+](C)(C)[13CH2][13CH2]O HY-B1337S5 [0,1,0,0,0,0|3,0,0]=4 45 B6R0.5 NCCS(=O)(=O)O HY-B0351 [0,1,0,0,0,0|3,0,0]=4 46 B6R0.5 N[13CH2][13CH2]S(=O)(=O)O HY-B0351S1 [0,1,0,0,0,0|3,0,0]=4 47 B6R0.5 [15NH2][13CH2][13CH2]S(=O)(=O)O HY-B0351S2 [0,1,0,0,0,0|3,0,0]=4 48 B6R1.2 S=C1NCCO1 HY-W038985 [0,0,0,1,0,0|2,0,1]=4 49 B6R1.2 [C@H]1(F)CCNC1 HY-W004695 [0,0,0,1,0,0|2,0,1]=4 50 B3R0.1 NCCS HY-77591R [2,0,0,0,0,0|1,1,0]=4 51 B3R0.1 N[13CH2][13CH2]O HY-W035903S [2,0,0,0,0,0|1,0,1]=4 52 B3R0.1 O=CO[Na] HY-W088065 [2,0,0,0,0,0|2,0,0]=4 53 B3R0.1 O=[13CH]O[Na] HY-W088065S [2,0,0,0,0,0|2,0,0]=4 54 B3R0.1 OCCO HY-Y0873 [2,0,0,0,0,0|1,0,1]=4 55 B3R0.1 OCCO HY-Y0873A3 [2,0,0,0,0,0|1,0,1]=4 56 B3R0.1 [13CH](=O)[13CH2]O HY-W779008 [2,0,0,0,0,0|1,0,0]=3 57 B3R0.2 CC(=O)O HY-P0119A [2,0,0,0,0,0|1,0,0]=3 58 B3R0.2 CC([15NH2])=O HY-Y0946S [2,0,0,0,0,0|1,0,0]=3 59 B3R0.2 CS(C)=O HY-Y0320 [2,0,0,0,0,0|1,0,0]=3 60 B3R0.2 CS(C)=O HY-Y0320C [2,0,0,0,0,0|1,0,0]=3 61 B3R0.2 CS(C)=O HY-Y0320D [2,0,0,0,0,0|1,0,0]=3 62 B3R0.2 [2H][13C](=O)O HY-W088065S1 [2,0,0,0,0,0|2,0,0]=4 63 B5R0.3 CCC(O)CC HY-W087988 [1,1,0,0,0,0|0,0,2]=4 64 B5R0.3 CC[C@H](C)CO HY-W093104 [1,1,0,0,0,0|0,0,2]=4 65 B5R0.3 CC[PH](=O)CC HY-W094280 [1,1,0,0,0,0|1,0,0]=3 66 B5R0.4 CSS(C)(=O)=O HY-W004461 [1,1,0,0,0,0|2,0,0]=4 67 B5R0.5 CC(N)[13C](=O)O HY-N2362S [1,1,0,0,0,0|1,0,0]=3 68 B5R0.5 C[13C@H]([15NH2])[13C](=O)O HY-N0229S15 [1,1,0,0,0,0|1,0,0]=3 69 B5R0.5 C[C@@H](N)C(=O)O HY-41700 [1,1,0,0,0,0|1,0,0]=3 70 B5R0.5 C[C@H](N)C(N)=O HY-75326 [1,1,0,0,0,0|1,0,0]=3 71 B5R0.5 C[C@H](N)[13C](=O)O HY-N0229S1 [1,1,0,0,0,0|1,0,0]=3 72 B5R0.5 C[C@H]([15NH2])C(=O)O HY-N0229S2 [1,1,0,0,0,0|1,0,0]=3 73 B5R0.5 O=C(O)C(I)I HY-133659 [1,1,0,0,0,0|2,0,0]=4 74 B5R0.5 [13CH3]C(N)C(=O)O HY-N2362S1 [1,1,0,0,0,0|1,0,0]=3 75 B5R0.5 [13CH3][13C@H](N)C(=O)O HY-N0229S9 [1,1,0,0,0,0|1,0,0]=3 76 B5R0.5 [13CH3][13C@H](N)[13C](=O)O HY-N0229S8 [1,1,0,0,0,0|1,0,0]=3 77 B5R0.5 [13CH3][13C@H](O)[13C](=O)O HY-Y0479S [1,1,0,0,0,0|1,0,0]=3 78 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O HY-N0229S10 [1,1,0,0,0,0|1,0,0]=3 79 B5R0.5 [13CH3][C@H](N)C(=O)O HY-N0229S6 [1,1,0,0,0,0|1,0,0]=3 80 B5R0.2 C=CCCCO HY-W010639 [1,1,0,0,0,0|0,0,1]=3 81 B7R0.2 CC(C)C[C@H](N)CO HY-W015876 [0,2,0,0,0,0|1,0,1]=4 82 B7R0.2 NC[C@@H](F)C[PH](=O)O HY-10061B [0,2,0,0,0,0|2,0,0]=4 83 B7R0.2 NC[C@H](O)CC(=O)O HY-W005749 [0,2,0,0,0,0|1,0,0]=3 84 B7R0.2 N[C@H](CO)CC(=O)O HY-W040432 [0,2,0,0,0,0|1,0,0]=3 85 B7R0.2 O=C([O-])C[C@H](O)CO HY-113304A [0,2,0,0,0,0|1,0,0]=3 86 B7R0.3 C#CCCC(=O)O[Na] HY-15286 [0,2,0,0,0,0|1,0,1]=4 87 B7R0.3 C=CC(=O)NCCO HY-W095198 [0,2,0,0,0,0|1,0,1]=4 88 B7R0.3 CCC(=O)OCOC HY-41616 [0,2,0,0,0,0|1,0,0]=3 89 B7R0.3 CCCCC(=O)O[Na] HY-W007087 [0,2,0,0,0,0|1,0,0]=3 90 B7R0.5 C=CC[C@H](N)C(=O)O HY-W012906 [0,2,0,0,0,0|1,0,1]=4 91 B7R0.5 CCOC(=O)C(C)N HY-W099247 [0,2,0,0,0,0|1,0,0]=3 92 B7R0.5 COCC(N)C(=O)O HY-W012871 [0,2,0,0,0,0|1,0,0]=3 93 B7R0.5 N[C@H](CCS)C(=O)O HY-77801 [0,2,0,0,0,0|1,0,0]=3 94 B7R0.7 CCOC(=O)CNC HY-Y1144 [0,2,0,0,0,0|1,0,0]=3 95 B7R0.10 COC(=O)C(N)CCl HY-W098273 [0,2,0,0,0,0|1,0,0]=3 96 B7R0.10 O=C(O[Na])[C@H](O)CO HY-139070A [0,2,0,0,0,0|2,0,0]=4 97 B7R0.9 CC(C)(O)CC(=O)O HY-113409 [0,2,0,0,0,0|1,0,0]=3 98 B7R0.9 C[N+](C)(C)CC(=O)[O-] HY-B0710R [0,2,0,0,0,0|2,0,0]=4 99 B7R0.16 CC(C)C(=O)C(=O)O HY-W006057R [0,2,0,0,0,0|1,0,1]=4 100 B7R0.16 CC(C)[C@H](N)[13C](=O)O HY-N0717S4 [0,2,0,0,0,0|1,0,0]=3 101 B7R0.16 CC(C)[C@H]([15NH2])C(=O)O HY-N0717S [0,2,0,0,0,0|1,0,0]=3 102 B7R0.16 [13CH3][13C@@H](O)[13C@H](N)[13C](=O)O HY-N0658S6 [0,2,0,0,0,0|1,0,0]=3 103 B7R0.16 [13CH3][13C@@H](O)[13C@H]([15NH2])[13C](=O)O HY-N0658S3 [0,2,0,0,0,0|1,0,0]=3 104 B7R0.16 [13CH3][13CH]([13CH3])[13C@H](N)[13C](=O)O HY-N0717S6 [0,2,0,0,0,0|1,0,0]=3 105 B7R0.4 NCCNCC(=O)O HY-W012883 [0,2,0,0,0,0|1,0,0]=3 106 B7R0.4 O=C(O)COCCO HY-W591338A [0,2,0,0,0,0|1,0,0]=3 107 B7R0.4 O=C(O)COCCO HY-W591338B [0,2,0,0,0,0|1,0,0]=3 108 B7R0.4 O=C(O)COCCS HY-140728 [0,2,0,0,0,0|1,0,0]=3 109 B7R0.6 C[S+](C)CCC(=O)O HY-W105506 [0,2,0,0,0,0|1,0,0]=3 110 B7R0.6 O=[13C](O)[13CH2][13CH2][13C](=O)O HY-N0420S2 [0,2,0,0,0,0|1,0,1]=4 111 B7R0.8 CS(=O)(=O)CCC#N HY-17629 [0,2,0,0,0,0|1,0,1]=4 112 B5R1.2 C[C@H]1CCN1 HY-35279 [1,0,0,1,0,0|1,0,1]=4 113 B5R1.1 C1CSCN1 HY-I0144 [1,0,0,1,0,0|2,0,0]=4 114 B7R1.1 O=CN1CCCC1 HY-W102648 [0,1,0,1,0,0|1,0,0]=3 115 B7R1.1 O=NN1CCCC1 HY-W141077 [0,1,0,1,0,0|1,0,0]=3 116 B7R1.1 [C@H]1(CN)CCCO1 HY-W010601 [0,1,0,1,0,0|0,0,2]=4 117 B7R1.2 O=C1CCC(=O)[15NH]1 HY-41877S [0,1,0,1,0,0|1,0,1]=4 118 B7R1.3 CC1=CCCCC1 HY-W004338 [0,1,0,1,0,0|1,0,0]=3 119 B7R1.4 CC1OCCC1=O HY-W010608 [0,1,0,1,0,0|1,0,0]=3 120 B7R1.4 NN1CCOC1=O HY-W012982 [0,1,0,1,0,0|2,0,0]=4 121 B7R1.19 NC1(C(=O)O)CC1 HY-30004 [0,1,0,1,0,0|1,0,0]=3 122 B7R1.19 NC1(C(=O)O)CC1 HY-30004R [0,1,0,1,0,0|1,0,0]=3 123 B7R1.14 O=S1(=O)CCCO1 HY-W010479 [0,1,0,1,0,0|2,0,0]=4