0 B10R1.194 CC(=O)C1COC(=O)C1=O PH009433 [0,0,0,0,0,0|3,0,1]=4 1 B10R1.194 CC1C(=O)CCC1C(=O)O PH018686 [0,0,0,0,0,0|0,0,0]=0 2 B9R1.35 C=C(Br)C1COC(=O)C1 T254126 [1,0,0,0,0,0|3,0,0]=4 3 B9R1.35 CC1=NOC(C1)C(=O)O CBR01505 [1,0,0,0,0,0|3,0,0]=4 4 B9R1.35 NC1=N[C@@H](CS1)C(=O)O PH008387 [1,0,0,0,0,0|3,0,0]=4 5 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [1,0,0,0,0,0|1,0,1]=3 6 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [1,0,0,0,0,0|1,0,2]=4 7 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O CDS009161 [1,0,0,0,0,0|2,0,1]=4 8 B11R1.672 CC1C[C@H](C(C1C)C)C(=O)O S114979 [0,1,0,0,0,0|1,0,1]=3 9 B11R1.865 COC(=O)C1=C(C(=O)OC1)C T208728 [0,1,0,0,0,0|1,0,2]=4 10 B9R0.1 C=C(Br)CCCC(=O)OC T287547 [0,0,1,0,0,0|3,0,0]=4 11 B9R0.1 COC(=O)CSCC(=O)C PH010376 [0,0,1,0,0,0|3,0,0]=4 12 B9R0.1 NCC(=O)NCCC(=O)O S601128 [0,0,1,0,0,0|2,0,0]=3 13 B9R0.23 C=C(CC(=O)O)C(=O)OC R434264 [0,0,1,0,0,0|1,0,2]=4 14 B9R0.23 COC(=O)C(N)CC(=O)O CDS006063 [0,0,1,0,0,0|2,0,0]=3 15 B9R0.23 COC(=O)C(O)CC(=O)O CDS005345 [0,0,1,0,0,0|2,0,0]=3 16 B9R0.23 CSC(=S)N(C)CC(=O)O PH009443 [0,0,1,0,0,0|2,1,0]=4 17 B9R0.23 O=C(O)CC(Br)C(=O)CBr S563242 [0,0,1,0,0,0|2,0,0]=3 18 B9R0.23 [C@@H](C)(NC(=O)C)C(=O)OC S933279 [0,0,1,0,0,0|3,0,0]=4 19 B9R0.29 CCC(C)C(NC)C(=O)O S783234 [0,0,1,0,0,0|2,0,1]=4 20 B9R0.79 CC(=O)C(C)C(C)C(=O)C S35395 [0,0,1,0,0,0|1,0,0]=2 21 B9R0.79 CC(C(=O)Cl)C(C)C(=O)Cl S852945 [0,0,1,0,0,0|2,0,0]=3 22 B9R0.79 O=C(O)C(O)C(O)C(=O)O PH001767 [0,0,1,0,0,0|3,0,0]=4 23 B9R0.79 O=C(O)C(O)C(O)C(=O)O R580627 [0,0,1,0,0,0|3,0,0]=4 24 B9R0.79 O=C(O)C(O)C(O)C(=O)O S573264 [0,0,1,0,0,0|3,0,0]=4 25 B11R2.60 O=C1CCN2N1CCC2=O PH000259 [0,0,0,1,0,0|3,0,0]=4 26 B11R2.60 [C@@H]12CC=C([C@@H]1CCC2=O)C T288527 [0,0,0,1,0,0|2,0,0]=3 27 B8R0.7 CCCCOCC(=O)O CDS008145 [1,0,1,0,0,0|1,0,1]=4 28 B8R0.7 CCCNCCC(=O)O OTV000481 [1,0,1,0,0,0|1,0,1]=4 29 B8R0.7 CCSCCCC(=O)O PH008798 [1,0,1,0,0,0|1,0,0]=3 30 B8R0.28 CC(=O)CCCC(=O)N PH008391 [1,0,1,0,0,0|1,0,0]=3 31 B8R0.28 CC(=O)CCC[N+](=O)[O-] S885983 [1,0,1,0,0,0|1,0,1]=4 32 B8R0.28 CC(=O)CCOC(=O)C PH003361 [1,0,1,0,0,0|2,0,0]=4 33 B8R0.28 CC(=O)COCC(=O)C S38912 [1,0,1,0,0,0|2,0,0]=4 34 B8R0.28 CC(C)CCCC(=O)O CDS003381 [1,0,1,0,0,0|1,0,1]=4 35 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [1,0,1,0,0,0|1,0,0]=3 36 B8R0.28 NC(=O)COCC(=O)O CBR00075 [1,0,1,0,0,0|2,0,0]=4 37 B8R0.28 NC(=O)CSCC(=O)O EME00128 [1,0,1,0,0,0|2,0,0]=4 38 B8R0.5 CCCC(N)CC(=O)O BBO000362 [1,0,1,0,0,0|1,0,1]=4 39 B8R0.9 CCC(=O)CCC(=O)O S574090 [1,0,1,0,0,0|0,0,0]=2 40 B8R0.9 CCC(=O)COC(=O)C S362409 [1,0,1,0,0,0|2,0,0]=4 41 B8R0.9 COC(=O)NCC(=O)O CDS020780 [1,0,1,0,0,0|2,0,0]=4 42 B8R0.9 NCC(=O)NCC(=O)O S456829 [1,0,1,0,0,0|2,0,0]=4 43 B8R0.9 O=C(O)CNC(=O)CCl S451770 [1,0,1,0,0,0|2,0,0]=4 44 B8R0.23 CC(=O)/C(=C/C(=O)O)/C S548960 [1,0,1,0,0,0|0,0,2]=4 45 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [1,0,1,0,0,0|0,0,0]=2 46 B8R0.23 CC(=O)NC(C)C(=O)N S784060 [1,0,1,0,0,0|2,0,0]=4 47 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [1,0,1,0,0,0|1,0,0]=3 48 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [1,0,1,0,0,0|2,0,0]=4 49 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [1,0,1,0,0,0|2,0,0]=4 50 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [1,0,1,0,0,0|2,0,0]=4 51 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [1,0,1,0,0,0|2,0,0]=4 52 B8R0.2 C(=O)C(Br)C(Br)C(=O)O R462519 [1,0,1,0,0,0|2,0,0]=4 53 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [1,0,1,0,0,0|1,0,1]=4 54 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [1,0,1,0,0,0|1,0,1]=4 55 B8R0.18 CCC(C(=O)C)C(C)C S373559 [1,0,1,0,0,0|1,0,1]=4 56 B8R1.1 O=C1CC(CN1)CO CDS002555 [2,0,0,0,0,0|1,0,1]=4 57 B8R1.7 NC(=O)C1CCCC1 EME00440 [2,0,0,0,0,0|1,0,1]=4 58 B8R1.7 O=C(O)C1C=CCO1 CDS025234 [2,0,0,0,0,0|1,0,1]=4 59 B8R1.7 O=C(O)C1CCNC1 CDS007406 [2,0,0,0,0,0|1,0,0]=3 60 B8R1.7 O=C(O)[C@@H]1CSCN1 PH000111 [2,0,0,0,0,0|2,0,0]=4 61 B8R1.50 CC1C(=O)COC1=O S839418 [2,0,0,0,0,0|1,0,1]=4 62 B8R1.50 C[C@H]1[C@@H](CC[C@H]1O)C T297410 [2,0,0,0,0,0|1,0,1]=4 63 B10R0.3 CCNC(=S)SCCC(=O)O S516945 [0,1,1,0,0,0|1,1,0]=4 64 B10R0.3 CCOC(=O)CCCC(=O)O PH011452 [0,1,1,0,0,0|0,0,0]=2 65 B10R0.3 CCOC(=O)CCC[N+](=O)[O-] PH017280 [0,1,1,0,0,0|1,0,1]=4 66 B10R0.3 CCOC(=O)CCNC(=O)N S859575 [0,1,1,0,0,0|2,0,0]=4 67 B10R0.3 CCOC(=S)SCCC(=O)O PH006943 [0,1,1,0,0,0|1,1,0]=4 68 B10R0.3 NCCC(=O)NCCC(=O)O PH009697 [0,1,1,0,0,0|1,0,0]=3 69 B10R0.44 CC[C@@H](C)C[C@H](N)CC(=O)O PH001846 [0,1,1,0,0,0|1,0,1]=4 70 B10R0.57 COC(=O)[C@@H](N)CCC(=O)N CDS003704 [0,1,1,0,0,0|2,0,0]=4 71 B10R0.98 CC(N)C(=O)NCCC(=O)N S784176 [0,1,1,0,0,0|2,0,0]=4 72 B10R0.98 CC(N)C(=O)NCCC(=O)O S784141 [0,1,1,0,0,0|1,0,0]=3 73 B10R0.17 CCCCC(C(=O)O)C(C)C PH010077 [0,1,1,0,0,0|1,0,1]=4 74 B10R0.84 CCC(NCC(=O)O)C(=O)O PH007338 [0,1,1,0,0,0|1,0,0]=3 75 B10R0.133 CCCCC(C)(CC)C(=O)O S876577 [0,1,1,0,0,0|1,0,1]=4 76 B10R0.32 CCOC(=O)N(C)CC(=O)O PH000513 [0,1,1,0,0,0|1,0,0]=3 77 B10R0.46 COC(=O)CC(Br)C(=O)OC PH007961 [0,1,1,0,0,0|2,0,0]=4 78 B10R0.46 COC(=O)CC(N)C(=O)OC S787213 [0,1,1,0,0,0|2,0,0]=4 79 B10R0.46 COC(=O)CC(O)C(=O)OC S379239 [0,1,1,0,0,0|2,0,0]=4 80 B10R0.56 COC(=O)[C@@H](O)[C@H](O)C(=O)O PH008037 [0,1,1,0,0,0|2,0,0]=4 81 B10R0.56 COC(=O)[C@H](O)[C@@H](O)C(=O)O PH008150 [0,1,1,0,0,0|2,0,0]=4 82 B10R0.117 CC(C(=O)O)C(C)(C)C(=O)O PH008862 [0,1,1,0,0,0|1,0,0]=3 83 B10R1.14 COC(=O)C1CCC(=O)C1 SYX00133 [1,1,0,0,0,0|0,0,0]=2 84 B10R1.58 CN1CC(CC1=O)C(=O)N PH010329 [1,1,0,0,0,0|2,0,0]=4 85 B10R1.58 CN1CC(CC1=O)C(=O)O PH009903 [1,1,0,0,0,0|1,0,0]=3 86 B10R1.59 C[C@H]1OC(=O)N[C@@H]1C(=O)O PH017276 [1,1,0,0,0,0|2,0,0]=4 87 B10R1.39 CCN1CCC[C@H]1C(=O)O CBR01772 [1,1,0,0,0,0|1,0,1]=4 88 B10R1.149 COC(=O)[C@@H]1CCC[C@@H]1N BBO000403 [1,1,0,0,0,0|1,0,1]=4 89 B12R1.56 CCN1CC(CCC1=O)C(=O)O CBR00128 [0,1,0,0,0,1|1,0,0]=3 90 B12R1.3889 CC1CCC(C1(C)C)(C)C(=O)O T216380 [0,2,0,0,0,0|1,0,1]=4 91 B10R1.13 CN1CCC(CC1)C(=O)O PH009778 [0,0,1,1,0,0|2,0,0]=4 92 B10R1.13 NC1CCC(CC1)C(=O)O CDS000161 [0,0,1,1,0,0|1,0,1]=4 93 B10R1.13 O=C(O)C1CCC(CC1)F MNO000187 [0,0,1,1,0,0|1,0,1]=4 94 B10R1.13 [C@@H]1(CC[C@H](CC1)C(=O)O)O ANV00233 [0,0,1,1,0,0|0,0,2]=4 95 B10R1.54 CN1CCC(C1)CC(=O)O CBR02303 [0,0,1,1,0,0|2,0,0]=4 96 B10R1.302 O=C1CCCS(=O)(=O)CC1 T318825 [0,0,1,1,0,0|1,0,1]=4 97 B10R1.408 COC(=O)[C@@H]1C[C@@H]1C(=O)O PH009688 [0,0,1,1,0,0|1,0,0]=3 98 B10R1.25 CCN1CCC(=O)NC1=O S932698 [0,0,1,1,0,0|2,0,0]=4 99 B10R1.61 CC1C=CCCC1C(=O)O PH008388 [0,0,1,1,0,0|1,0,0]=3 100 B10R1.61 CC1CNCCC1C(=O)O CDS008293 [0,0,1,1,0,0|2,0,0]=4 101 B10R1.61 N[C@H]1C=CCC[C@H]1C(=O)O BBO000684 [0,0,1,1,0,0|2,0,0]=4 102 B10R1.348 O=C(O)C1CCC=CCC1 T165824 [0,0,1,1,0,0|1,0,0]=3 103 B10R1.64 CC(=O)CC1CCCC1=O L166758 [0,0,1,1,0,0|1,0,0]=3 104 B10R1.64 CN1CCCC1CC(=O)O PH018759 [0,0,1,1,0,0|2,0,0]=4 105 B10R1.64 CN1CCC[C@H]1CC(=O)O PH018830 [0,0,1,1,0,0|2,0,0]=4 106 B10R1.64 O=C(O)CN1CCCC1=O PH009795 [0,0,1,1,0,0|1,0,0]=3 107 B10R1.64 O=C(O)CN1CCOC1=O CBR00228 [0,0,1,1,0,0|2,0,0]=4 108 B10R2.32 [C@@H]12CCC[C@@H]1C(=O)CC2 T298077 [1,0,0,1,0,0|1,0,1]=4 109 B12R2.1145 O=C(O)[C@@H]1CC2CC1[C@@H](C2)O T309389 [0,0,0,1,0,1|0,0,2]=4 110 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [1,0,0,0,1,0|1,0,1]=4 111 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [1,0,0,0,1,0|0,0,2]=4 112 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [1,0,0,0,1,0|0,0,0]=2 113 B10R0.55 CSC(=S)NCCCC(=O)O PH009425 [0,0,1,0,0,1|1,1,0]=4 114 B10R0.93 CC(CC(C)C(=O)O)C(=O)O R179523 [0,0,1,0,0,1|1,0,0]=3 115 B10R0.93 C[C@@H](C[C@@H](C)C(=O)O)C(=O)O T257133 [0,0,1,0,0,1|1,0,0]=3 116 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [1,0,0,0,0,1|2,0,0]=4 117 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [1,0,0,0,0,1|2,0,0]=4 118 B10R1.113 CN1CCNC(C1)C(=O)O CBR02466 [1,0,0,0,0,1|2,0,0]=4 119 B10R1.113 CN1CCOC(C1)C(=O)O CDS009752 [1,0,0,0,0,1|2,0,0]=4 120 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [1,0,0,0,0,1|1,0,1]=4 121 B10R1.113 O=C(O)C1CNCC(C1)O CDS021813 [1,0,0,0,0,1|0,0,2]=4 122 B10R1.113 O=C1CCCC(N1)C(=O)O CDS003761 [1,0,0,0,0,1|1,0,0]=3