0 B9R0.11 C=C(C)CC(C)(C)C(=O)O PH007652 [0,0,0,0,0,0|1,0,2]=3 1 B9R0.11 CC(=O)C(C)(O)CC(C)C PH007073 [0,0,0,0,0,0|2,0,0]=2 2 B9R0.11 CC(=O)CC(C)(C)C(=O)O PH002522 [0,0,0,0,0,0|2,0,1]=3 3 B9R0.11 CC(C)CC(C)(N)C(=O)O PH011195 [0,0,0,0,0,0|0,0,0]=0 4 B8R0.12 CCCC(C)(C)C(=O)C PH011400 [1,0,0,0,0,0|2,0,0]=3 5 B8R0.12 CCCC(C)(O)C(=O)C PH007070 [1,0,0,0,0,0|2,0,0]=3 6 B8R0.12 CSCC(C)(C)C(=O)O PH007648 [1,0,0,0,0,0|2,0,0]=3 7 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [1,0,0,0,0,0|0,0,2]=3 8 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [1,0,0,0,0,0|2,0,1]=4 9 B8R0.23 CC(C)CC(N)C(=O)N S788902 [1,0,0,0,0,0|1,0,0]=2 10 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [1,0,0,0,0,0|1,0,0]=2 11 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [1,0,0,0,0,0|1,0,0]=2 12 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [1,0,0,0,0,0|1,0,0]=2 13 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [1,0,0,0,0,0|1,0,0]=2 14 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [1,0,0,0,0,0|1,0,0]=2 15 B8R0.34 C=CC(C)(O)CC(C)C PH007072 [1,0,0,0,0,0|2,0,0]=3 16 B8R0.34 CC(C)CC(C)(C)CO S444049 [1,0,0,0,0,0|1,0,1]=3 17 B8R0.34 CCC(C)(O)CC(C)C S411906 [1,0,0,0,0,0|2,0,1]=4 18 B8R0.34 CN(C)CC(C)(C)CO PH000106 [1,0,0,0,0,0|2,0,1]=4 19 B10R0.117 CC(C)C(=O)C(C)(C)C(=O)N PH008447 [0,1,0,0,0,0|2,0,1]=4 20 B10R1.83 CC(=C1OC(=O)C1(C)C)C PH009575 [0,0,0,1,0,0|1,0,2]=4 21 B10R1.470 CC1=NOC(C1)(C)C(=O)O CBR01462 [0,0,0,1,0,0|2,0,1]=4 22 B10R1.560 CC1(CC(C(=O)N1)(C)C)O PH007318 [0,0,0,1,0,0|3,0,0]=4 23 B10R1.560 CC1(NC(=O)C(O1)(C)C)C PH007174 [0,0,0,1,0,0|3,0,0]=4 24 B8R0.37 C=C(C)C(C)(O)C(C)C S303364 [0,0,0,0,1,0|3,0,0]=4 25 B8R0.37 CC(Br)C(C)(Br)C(=O)O T305987 [0,0,0,0,1,0|2,0,0]=3 26 B10R0.43 C/C(=C/CC(C)(C)C(=O)O)/Cl PH007631 [0,0,0,0,0,1|2,0,1]=4 27 B10R0.43 CC(=O)CCC(C)(C)C(=O)O PH007646 [0,0,0,0,0,1|2,0,1]=4 28 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [2,0,0,0,0,0|0,0,2]=4 29 B7R0.5 CCCC(C)C(C)O S433373 [2,0,0,0,0,0|1,0,1]=4 30 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [2,0,0,0,0,0|2,0,0]=4 31 B7R0.5 CCOC(C)C(=O)O CBR01494 [2,0,0,0,0,0|1,0,0]=3 32 B7R0.5 CCSC(C)C(=O)O CBR01403 [2,0,0,0,0,0|1,0,0]=3 33 B7R0.5 CNCC(C)C(=O)O CBR01429 [2,0,0,0,0,0|1,0,0]=3 34 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [2,0,0,0,0,0|1,0,0]=3 35 B7R0.5 NCCC(N)C(=O)O PH018181 [2,0,0,0,0,0|1,0,0]=3 36 B7R0.11 C=CC(C)(O)CCC S504823 [2,0,0,0,0,0|2,0,0]=4 37 B7R0.11 CCCC(Cl)(Cl)C=O PH014411 [2,0,0,0,0,0|2,0,0]=4 38 B7R0.13 CC(Br)(CBr)C(=O)O S881317 [2,0,0,0,0,0|2,0,0]=4 39 B7R0.13 CCC(C)(C)C(=O)Cl CDS001197 [2,0,0,0,0,0|2,0,0]=4 40 B7R0.13 CCC(C)(O)C(=O)C PH007065 [2,0,0,0,0,0|2,0,0]=4 41 B7R0.13 COC(C)(C)C(=O)O CDS009439 [2,0,0,0,0,0|2,0,0]=4 42 B7R0.13 C[C@](O)(CBr)C(=O)O PH008021 [2,0,0,0,0,0|2,0,0]=4 43 B7R0.2 C=CC(O)CC(C)C PH008414 [2,0,0,0,0,0|2,0,0]=4 44 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [2,0,0,0,0,0|0,0,1]=3 45 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [2,0,0,0,0,0|0,0,2]=4 46 B7R0.6 CC(C)CCC(=N)N CBR00806 [2,0,0,0,0,0|2,0,0]=4 47 B7R0.6 CC(C)CCC(=N)N PH014985 [2,0,0,0,0,0|2,0,0]=4 48 B7R0.6 CC(C)CCC(=O)Cl PH015411 [2,0,0,0,0,0|1,0,0]=3 49 B7R0.6 CC(C)COC(=O)N S362840 [2,0,0,0,0,0|2,0,0]=4 50 B7R0.6 CC(C)SCC(=O)O OTV000315 [2,0,0,0,0,0|1,0,0]=3 51 B7R0.6 CN(C)CCC(=O)O CDS000423 [2,0,0,0,0,0|1,0,0]=3 52 B7R0.6 CN(C)CCC(=O)O CDS013778 [2,0,0,0,0,0|1,0,0]=3 53 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [2,0,0,0,0,0|1,0,0]=3 54 B7R0.9 CC(C)CC(C)(C)N CBR01536 [2,0,0,0,0,0|0,0,1]=3 55 B7R0.9 CC(C)CC(C)(C)O S679178 [2,0,0,0,0,0|1,0,0]=3 56 B7R0.9 CN(C)CC(C)(C)N CBR01568 [2,0,0,0,0,0|1,0,1]=4 57 B9R0.28 CCC(C)C(C)(C)C(=O)O PH007547 [1,1,0,0,0,0|1,0,0]=3 58 B9R0.51 CCCCC(C)(C)C(=O)O PH000318 [1,1,0,0,0,0|1,0,0]=3 59 B9R0.10 CC(C)CC(N)S(=O)(=O)O PH008645 [1,1,0,0,0,0|1,0,0]=3 60 B9R0.23 COC(=O)[C@@H](N)CC(C)C PH010827 [1,1,0,0,0,0|0,0,0]=2 61 B9R0.42 CCN(C)CC(C)C(=O)O CBR01343 [1,1,0,0,0,0|1,0,0]=3 62 B9R0.57 CC(CC(C)(C)N)C(=O)O T160466 [1,1,0,0,0,0|0,0,0]=2 63 B9R0.30 CC(C)(C)CC(C)(O)CO S291439 [1,1,0,0,0,0|1,0,1]=4 64 B11R0.208 CC(=O)NC(C)(C)CC(C)(C)C R701432 [0,1,0,0,0,1|2,0,0]=4 65 B9R1.38 CC1CC(C(=O)O1)(C)C PH002288 [1,0,0,1,0,0|1,0,0]=3 66 B9R1.38 N1C(=O)C(CC1C)(C)C S950912 [1,0,0,1,0,0|2,0,0]=4 67 B9R1.163 CC1(CCCC1)C(=O)N S11585 [1,0,0,1,0,0|2,0,0]=4 68 B9R1.163 CC1(OCCO1)C(=O)O CBR01802 [1,0,0,1,0,0|2,0,0]=4 69 B9R1.163 O=C(O)C1(CCCC1)O CBR00072 [1,0,0,1,0,0|1,0,0]=3 70 B9R1.163 O=C(O)C1(CCSC1)O PH001084 [1,0,0,1,0,0|2,0,0]=4 71 B9R1.165 CC(N)(C(=O)O)C1CC1 CBR01846 [1,0,0,1,0,0|0,0,0]=2 72 B9R1.179 COCC1(CC1)C(=O)O CDS008272 [1,0,0,1,0,0|2,0,0]=4 73 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [1,0,0,1,0,0|1,0,0]=3 74 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [1,0,0,1,0,0|1,0,0]=3 75 B9R1.36 CC1(CC(=O)C(C1)O)C T239054 [1,0,0,1,0,0|2,0,0]=4 76 B9R1.36 CC1CC(NC1=O)(C)C CBR01662 [1,0,0,1,0,0|1,0,0]=3 77 B9R1.69 CC1CCC(=O)C(C1)C T295450 [1,0,0,1,0,0|1,0,0]=3 78 B9R1.69 CC1CCC(C(C1)C)O S436828 [1,0,0,1,0,0|1,0,1]=4 79 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [1,0,0,1,0,0|0,0,0]=2 80 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [1,0,0,1,0,0|0,0,0]=2 81 B9R1.164 O=C(O)C1CC(C1)(F)F MNO000127 [1,0,0,1,0,0|2,0,0]=4 82 B9R1.223 CC1(SC(C1=O)(C)C)C T162264 [1,0,0,1,0,0|2,0,0]=4 83 B11R1.220 CN1CCC(CC1)(C)C(=O)O T310751 [0,0,0,1,0,1|2,0,0]=4 84 B11R1.220 CN1CCC(CC1)(F)C(=O)O PH019046 [0,0,0,1,0,1|2,0,0]=4 85 B11R1.220 CN1CCC(CC1)(N)C(=O)O CBR01660 [0,0,0,1,0,1|1,0,0]=3 86 B11R1.220 CN1CCC(CC1)(O)C(=O)O CBR01821 [0,0,0,1,0,1|2,0,0]=4 87 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [1,0,0,0,1,0|2,0,0]=4 88 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [1,0,0,0,1,0|2,0,0]=4 89 B7R0.16 CC(O)C(N)C(=O)N S781339 [1,0,0,0,1,0|2,0,0]=4 90 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [1,0,0,0,1,0|1,0,0]=3 91 B9R0.7 CC(=NOC(C)C(=O)O)C PH010956 [1,0,0,0,0,1|1,0,1]=4 92 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [1,0,0,0,0,1|1,0,1]=4 93 B9R0.7 C[S+](C)CCC(N)C(=O)O S582026 [1,0,0,0,0,1|1,0,0]=3 94 B9R0.7 C[S+](C)CCC(N)C(=O)O S859427 [1,0,0,0,0,1|1,0,0]=3 95 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [1,0,0,0,0,1|0,0,0]=2