0 B8R0.23 CC(=O)N[C@@H](C)C(=O)O HY-W004066 [0,0,0,0,0,0|2,0,0]=2 1 B8R0.23 CC(=O)N[C@@H](C)C(=O)O HY-W004066R [0,0,0,0,0,0|2,0,0]=2 2 B8R0.23 CC(CC(=O)O)C(=O)O HY-W010381 [0,0,0,0,0,0|3,0,0]=3 3 B8R0.23 CS(=O)C[C@H](N)C(=O)O HY-W017404 [0,0,0,0,0,0|4,0,0]=4 4 B8R0.23 C\C(=C/C(=O)O)C(=O)O HY-78036 [0,0,0,0,0,0|3,0,1]=4 5 B8R0.23 C\C(=C\C(=O)O)C(=O)O HY-113298 [0,0,0,0,0,0|3,0,1]=4 6 B8R0.23 NC(=O)CC(N)C(=O)O HY-W017442 [0,0,0,0,0,0|4,0,0]=4 7 B8R0.23 NC(=O)C[C@@H](N)C(=O)O HY-W010378 [0,0,0,0,0,0|4,0,0]=4 8 B8R0.23 NC(=O)C[C@H](N)C(=O)O HY-N0667R [0,0,0,0,0,0|4,0,0]=4 9 B8R0.23 NC(=O)C[C@H](N)C(=O)O HY-W017443 [0,0,0,0,0,0|4,0,0]=4 10 B8R0.23 NC(CC(=O)O)C(=O)O HY-W015824 [0,0,0,0,0,0|4,0,0]=4 11 B8R0.23 N[C@@H](CC(=O)O)C(=O)O HY-N0666R [0,0,0,0,0,0|4,0,0]=4 12 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] HY-N0666C [0,0,0,0,0,0|4,0,0]=4 13 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] HY-N0666B [0,0,0,0,0,0|4,0,0]=4 14 B8R0.23 O=C(O)CC(O)C(=O)O HY-Y1311 [0,0,0,0,0,0|4,0,0]=4 15 B8R0.23 O=C(O)CC(O)C(=O)O HY-Y1311R [0,0,0,0,0,0|4,0,0]=4 16 B8R0.23 O=C(O)CC(S)C(=O)O HY-106381 [0,0,0,0,0,0|4,0,0]=4 17 B8R0.23 O=C(O)C[C@@H](O)C(=O)O HY-20558 [0,0,0,0,0,0|4,0,0]=4 18 B8R0.23 O=C(O)C[C@@H](O)C(=O)O HY-20558R [0,0,0,0,0,0|4,0,0]=4 19 B8R0.23 O=C(O)C[C@H](O)C(=O)O HY-Y1069 [0,0,0,0,0,0|4,0,0]=4 20 B8R0.23 [15NH2]C(=O)C[C@H]([15NH2])C(=O)O HY-N0667S2 [0,0,0,0,0,0|4,0,0]=4 21 B8R0.23 [15NH2][13C@@H]([13CH2][13C](=O)O)[13C](=O)O HY-N0666S1 [0,0,0,0,0,0|4,0,0]=4 22 B7R0.2 CCC(C)CC(=O)O HY-W010513 [1,0,0,0,0,0|2,0,1]=4 23 B7R0.2 CCC(C)CC(=O)O HY-W010513R [1,0,0,0,0,0|2,0,1]=4 24 B7R0.2 CCC(C)OC(C)=O HY-158759 [1,0,0,0,0,0|0,0,1]=2 25 B7R0.5 C=CCC(C)C(=O)O HY-W012922 [1,0,0,0,0,0|2,0,1]=4 26 B7R0.5 CCCC(C)C(=O)O HY-W010516 [1,0,0,0,0,0|2,0,1]=4 27 B7R0.5 CCOC(=O)C(C)=O HY-Y1362 [1,0,0,0,0,0|1,0,2]=4 28 B7R0.6 CC(=O)CCC(=O)O HY-Y0839 [1,0,0,0,0,0|2,0,0]=3 29 B7R0.6 CC(=O)NCC(=O)O HY-Y0069 [1,0,0,0,0,0|2,0,0]=3 30 B7R0.6 CC(=O)NNC(C)=O HY-I0777 [1,0,0,0,0,0|2,0,0]=3 31 B7R0.6 O=C(O)CCC(=O)O HY-N0420 [1,0,0,0,0,0|3,0,0]=4 32 B7R0.6 O=C(O)CCC(=O)O HY-N0420R [1,0,0,0,0,0|3,0,0]=4 33 B7R0.6 O=C([O-])CCC(=O)[O-] HY-W105775 [1,0,0,0,0,0|3,0,0]=4 34 B7R0.6 O=[13C](O)CC[13C](=O)O HY-N0420S3 [1,0,0,0,0,0|3,0,0]=4 35 B9R0.11 CC(C)(CC(=O)O)C(=O)O HY-W015641 [0,1,0,0,0,0|3,0,0]=4 36 B9R0.11 CC(N)(CC(=O)O)C(=O)O HY-W142119 [0,1,0,0,0,0|3,0,0]=4 37 B9R0.11 CC(O)(CC(=O)[O-])C(=O)[O-] HY-23195 [0,1,0,0,0,0|3,0,0]=4 38 B9R0.23 CN(CC(=O)O)C(=O)CN HY-W010276 [0,1,0,0,0,0|3,0,0]=4 39 B9R0.39 CC(=O)NC(CO)C(=O)O HY-W142092 [0,1,0,0,0,0|2,0,0]=3 40 B9R0.39 CC(=O)N[C@@H](CO)C(=O)O HY-134222A [0,1,0,0,0,0|2,0,0]=3 41 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O HY-B0215 [0,1,0,0,0,0|2,0,0]=3 42 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O HY-B0215R [0,1,0,0,0,0|2,0,0]=3 43 B9R0.39 CNC(CC(=O)O)C(=O)O HY-W017500 [0,1,0,0,0,0|3,0,0]=4 44 B9R0.39 CN[C@H](CC(=O)O)C(=O)O HY-17551 [0,1,0,0,0,0|3,0,0]=4 45 B9R0.42 COC(=O)C[C@H](N)C(=O)O HY-Y1801 [0,1,0,0,0,0|3,0,0]=4 46 B9R0.42 OCC(=O)OC(C)C(=O)O HY-B2247 [0,1,0,0,0,0|1,0,0]=2 47 B9R0.79 CC(C(=O)O)C(N)C(=O)O HY-W017501 [0,1,0,0,0,0|3,0,0]=4 48 B9R1.35 O=C1CCC(C(=O)O)N1 HY-W012738 [0,0,0,1,0,0|2,0,0]=3 49 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 HY-76082 [0,0,0,1,0,0|2,0,0]=3 50 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 HY-76082R [0,0,0,1,0,0|2,0,0]=3 51 B9R1.35 O=C1CC[C@H](C(=O)O)N1 HY-W002304 [0,0,0,1,0,0|2,0,0]=3 52 B9R1.35 O=C1N[C@H](C(=O)O)CS1 HY-133105 [0,0,0,1,0,0|3,0,0]=4 53 B9R1.69 CC1CN(C)CCC1=O HY-76718 [0,0,0,1,0,0|3,0,0]=4 54 B9R1.69 C[C@@H]1NC(=O)CNC1=O HY-75564 [0,0,0,1,0,0|2,0,0]=3 55 B7R0.16 CC(C(=O)O)C(=O)O HY-103395 [0,0,0,0,1,0|2,0,0]=3 56 B7R0.16 NC(C(=O)O)C(=O)O HY-112052 [0,0,0,0,1,0|3,0,0]=4 57 B9R0.7 CC(=O)OC[C@H](N)C(=O)O HY-101409 [0,0,0,0,0,1|2,0,0]=3 58 B9R0.7 CC(=O)OC[C@H](N)C(=O)O HY-101409A [0,0,0,0,0,1|2,0,0]=3 59 B9R0.7 CC(=O)OC[C@H](N)C(=O)O HY-101409R [0,0,0,0,0,1|2,0,0]=3 60 B9R0.7 CC(CCC(=O)O)C(=O)O HY-W017524 [0,0,0,0,0,1|3,0,0]=4 61 B9R0.7 C[C@H](NCC(=O)O)C(=O)O HY-W105634 [0,0,0,0,0,1|3,0,0]=4 62 B9R0.53 CC(CC(=O)O)CC(=O)O HY-113410 [0,0,0,0,0,1|3,0,0]=4 63 B6R0.2 CC(C)CC(=O)O HY-W012980 [2,0,0,0,0,0|2,0,0]=4 64 B6R0.2 CC(C)CC(N)=O HY-B1229 [2,0,0,0,0,0|2,0,0]=4 65 B6R0.2 CC(C)C[13C](=O)O HY-W012980S1 [2,0,0,0,0,0|2,0,0]=4 66 B6R0.4 CCOCC(=O)O HY-W027555 [2,0,0,0,0,0|1,0,1]=4 67 B6R0.4 C\C=C\CC(=O)O HY-W088501 [2,0,0,0,0,0|2,0,0]=4 68 B6R0.4 O=CNCC(=O)O HY-128735 [2,0,0,0,0,0|2,0,0]=4 69 B6R0.3 CON(C)C(C)=O HY-W001095 [2,0,0,0,0,0|1,0,0]=3 70 B6R0.3 C\C=C(/C)C(=O)O HY-W012999 [2,0,0,0,0,0|1,0,1]=4 71 B6R0.3 [C@@H](C)(NC)C(=O)O HY-W015926 [2,0,0,0,0,0|2,0,0]=4 72 B8R0.5 COCC(C)OC(C)=O HY-W133953 [1,1,0,0,0,0|0,0,1]=3 73 B8R0.16 COC(CC(C)=O)OC HY-Y0035 [1,1,0,0,0,0|2,0,0]=4 74 B8R0.9 CCC(=O)NCC(=O)O HY-W587803 [1,1,0,0,0,0|2,0,0]=4 75 B8R0.9 COC(=O)CCC(C)=O HY-N3272 [1,1,0,0,0,0|1,0,0]=3 76 B8R0.9 NCC(=O)CCC(=O)O HY-N0305 [1,1,0,0,0,0|2,0,0]=4 77 B8R0.9 NCC(=O)CCC(=O)O HY-N0305R [1,1,0,0,0,0|2,0,0]=4 78 B8R0.9 NCC(=O)NCC(=O)O HY-D0889R [1,1,0,0,0,0|2,0,0]=4 79 B8R0.18 CCC(C(=O)O)C(=O)O HY-34740 [0,1,0,0,1,0|2,0,0]=4 80 B8R0.37 CC(C)(C(=O)O)C(=O)O HY-W007894 [0,1,0,0,1,0|2,0,0]=4 81 B10R0.31 CC(=O)OC(C)C[N+](C)(C)C HY-A0083 [0,1,0,0,0,1|2,0,0]=4 82 B10R0.46 COC(=O)CC(N)C(=O)OC HY-W067478 [0,2,0,0,0,0|2,0,0]=4 83 B10R0.46 [C@H](N)(CC(=O)OC)C(=O)OC HY-W009840 [0,2,0,0,0,0|2,0,0]=4 84 B10R0.54 COC(=O)[C@H](CS)NC(C)=O HY-23174 [0,2,0,0,0,0|1,0,0]=3 85 B10R0.162 CC(=O)N[C@H](C(=O)O)C(C)C HY-W015466 [0,2,0,0,0,0|2,0,0]=4 86 B8R1.1 CCC1CCC(=O)O1 HY-W015892 [1,0,0,1,0,0|0,0,1]=3 87 B8R1.18 CC1=CC(=O)C(C)O1 HY-W010553 [1,0,0,1,0,0|1,0,0]=3 88 B8R1.18 CC1CC(=O)OC1=O HY-Z0059 [1,0,0,1,0,0|2,0,0]=4 89 B8R1.5 CC1CCCCC1=O HY-W010549 [1,0,0,1,0,0|1,0,1]=4 90 B8R1.7 O=C(O)[C@H]1CCCO1 HY-W005223 [1,0,0,1,0,0|1,0,1]=4 91 B8R1.3 O=C1CCC(=O)CC1 HY-W010554 [1,0,0,1,0,0|1,0,0]=3 92 B8R1.50 O=C1CCC(=O)N1Br HY-Y0775 [0,0,0,1,1,0|2,0,0]=4 93 B8R1.50 O=C1CCC(=O)N1Cl HY-Y0532 [0,0,0,1,1,0|2,0,0]=4 94 B8R1.50 O=C1CCC(=O)N1I HY-ER017 [0,0,0,1,1,0|2,0,0]=4 95 B8R1.50 O=C1CCC(=O)N1O HY-Y0623 [0,0,0,1,1,0|2,0,0]=4 96 B10R1.59 CC(=O)C1=C(C)OC(C)=C1 HY-114517 [0,0,0,1,0,1|1,0,1]=4 97 B10R1.14 COC(=O)[C@@H]1CCC(=O)C1 HY-W057459 [0,1,0,1,0,0|1,0,0]=3 98 B10R1.14 COC(=O)[C@@H]1COC(=O)N1 HY-Z0425 [0,1,0,1,0,0|2,0,0]=4 99 B10R1.64 CC(=O)NC1CCSC1=O HY-B0931 [0,1,0,1,0,0|1,0,0]=3 100 B10R1.64 CC(=O)N[C@H]1CCOC1=O HY-W243002 [0,1,0,1,0,0|1,0,0]=3 101 B10R1.113 O=C1CCC[C@@H](C(=O)O)N1 HY-W017542 [0,1,0,1,0,0|2,0,0]=4 102 B10R1.113 O=C1CCC[C@H](C(=O)O)N1 HY-W048995 [0,1,0,1,0,0|2,0,0]=4 103 B8R0.28 CC(=O)CCC=C(C)C HY-W010435 [1,0,0,0,0,1|2,0,0]=4 104 B8R0.28 CC(=O)CCCC(=O)O HY-W001957 [1,0,0,0,0,1|2,0,0]=4 105 B8R0.28 CC(=O)NCCC(=O)O HY-66007 [1,0,0,0,0,1|2,0,0]=4 106 B8R0.28 CC(=O)O[PbH2]OC(C)=O HY-W115728 [1,0,0,0,0,1|1,0,0]=3