0 B9R0.48 CCOC(=O)\C=C\C(C)C W15771 [0,0,0,0,0,0|1,0,3]=4 1 B8R0.1 CCOC(=O)NCCN AT13715 [1,0,0,0,0,0|2,0,1]=4 2 B8R0.7 CCO\C=C\CN(C)C F17829 [1,0,0,0,0,0|2,0,1]=4 3 B8R0.9 CNC(=O)NCC(=O)O AT23077 [1,0,0,0,0,0|3,0,0]=4 4 B8R0.9 NCC(=O)NCC(N)=O AC8959 [1,0,0,0,0,0|3,0,0]=4 5 B8R0.9 [15NH2]CC(=O)CCC(=O)O D98679 [1,0,0,0,0,0|2,0,0]=3 6 B10R0.26 CCCS(=O)C[C@H](N)C(=O)O D86843 [0,1,0,0,0,0|3,0,0]=4 7 B10R0.26 CCOC(=O)C[C@H](N)C(C)C F53416 [0,1,0,0,0,0|1,0,1]=3 8 B10R0.26 CCOC(=O)N[C@@H](C)C(=O)O 93835 [0,1,0,0,0,0|2,0,0]=3 9 B10R0.26 CCOC(=O)N[C@@H](C)C(=O)O 93836 [0,1,0,0,0,0|2,0,0]=3 10 B10R0.26 [NH3+][C@@H](CC(=O)CCCl)C(=O)O C93229 [0,1,0,0,0,0|3,0,0]=4 11 B10R0.32 CCOC(=O)C(=O)CC(C)C 25233 [0,1,0,0,0,0|1,0,2]=4 12 B10R0.109 CCOC(=O)CCS(=O)(=O)Cl AC2764 [0,1,0,0,0,0|2,0,0]=3 13 B10R0.109 [2H]C([2H])([2H])CCC(=O)OCC D98647 [0,1,0,0,0,0|2,0,1]=4 14 B10R1.30 CCN1CC(=O)NCC1=O AT13734 [0,0,0,1,0,0|2,0,0]=3 15 B10R1.30 CC[C@@H]1NC(=O)CNC1=O D72769 [0,0,0,1,0,0|3,0,0]=4 16 B10R1.59 C[C@H]1OC(=O)N[C@@H]1C(=O)O 93924 [0,0,0,1,0,0|2,0,0]=3 17 B10R1.64 O=C(O)CN1CCSC1=O AT20229 [0,0,0,1,0,0|2,1,0]=4 18 B10R1.64 O=C(O)C[C@H]1CCNC1=O AT19070 [0,0,0,1,0,0|2,0,0]=3 19 B10R1.113 CN(C)[C@H]1CCCC(=O)C1 D73606 [0,0,0,1,0,0|3,0,0]=4 20 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 70893 [0,0,0,1,0,0|3,0,0]=4 21 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 C14251 [0,0,0,1,0,0|3,0,0]=4 22 B10R1.140 CCOC(=O)C1CC(F)C1 C93311 [0,0,0,1,0,0|1,0,1]=3 23 B10R1.140 CCOC(=O)C1CC(I)C1 93588 [0,0,0,1,0,0|1,0,1]=3 24 B10R1.211 O=C(O)CCC(=O)C1CC1 C15943 [0,0,0,1,0,0|2,0,0]=3 25 B10R1.400 CCOC(=O)C1CC1(F)Cl CS3138 [0,0,0,1,0,0|2,0,1]=4 26 B8R0.5 CCCC(=O)CC(C)C T72726 [0,0,0,0,1,0|2,0,1]=4 27 B8R0.5 CCOC(=O)C[C@H](C)N H11544 [0,0,0,0,1,0|1,0,1]=3 28 B8R0.5 CCOC(=O)C[S+](C)C AT26589 [0,0,0,0,1,0|2,0,0]=3 29 B10R0.3 NCCC(=O)NCCC(=O)O 71048 [0,0,0,0,0,1|3,0,0]=4 30 B7R0.3 CCC(=O)OCOC D72002 [2,0,0,0,0,0|2,0,0]=4 31 B7R0.3 CNOCC(=O)OC AT14517 [2,0,0,0,0,0|2,0,0]=4 32 B7R0.3 COC(=O)CCCN 32601 [2,0,0,0,0,0|1,0,1]=4 33 B7R0.3 COC(=O)\C=C\C=O D90666 [2,0,0,0,0,0|0,0,2]=4 34 B7R0.7 CCOC(=O)CCN F19878 [2,0,0,0,0,0|1,0,0]=3 35 B7R0.7 CCOC(=O)\C=C\[O-] P10114 [2,0,0,0,0,0|0,0,2]=4 36 B7R0.7 CCSC(=O)OCI C77591 [2,0,0,0,0,0|2,0,0]=4 37 B7R0.4 C=C(C)CC\C=C\C T72820 [2,0,0,0,0,0|1,0,1]=4 38 B7R0.4 CCNCCC(N)=O A11725 [2,0,0,0,0,0|2,0,0]=4 39 B7R0.4 CC\C=C/CC(=O)O F18341 [2,0,0,0,0,0|1,0,1]=4 40 B7R0.6 C=C(Br)CCC(=O)O C11119 [2,0,0,0,0,0|1,0,1]=4 41 B7R0.6 CC(=S)NCC(=O)O D92690 [2,0,0,0,0,0|1,1,0]=4 42 B9R0.4 CCOCC(=O)OC(C)C 94622 [1,1,0,0,0,0|1,0,1]=4 43 B9R0.5 C#CCOCC(=O)OCC AT18918 [1,1,0,0,0,0|0,0,2]=4 44 B9R0.5 CCOC(=O)CCCNC AB10379 [1,1,0,0,0,0|0,0,1]=3 45 B9R0.5 CCOC(=O)CNCCN FD21627 [1,1,0,0,0,0|1,0,1]=4 46 B9R0.5 CCOC(=O)N\N=C\CCl F18063 [1,1,0,0,0,0|2,0,0]=4 47 B9R0.34 C=C[C@@H](O)CC(=O)OCC AC6052 [1,1,0,0,0,0|0,0,1]=3 48 B9R0.34 CCOC(=O)C[C@H](O)CBr 11423 [1,1,0,0,0,0|1,0,1]=4 49 B9R0.34 CCOC(=O)C[C@H](O)CI CS2877 [1,1,0,0,0,0|1,0,1]=4 50 B9R0.1 CC[C@H](C)OCCC(C)=O T71083 [1,1,0,0,0,0|2,0,0]=4 51 B9R0.46 CCOCCNC(=O)CCl A50975 [1,1,0,0,0,0|1,0,1]=4 52 B9R0.21 COC(=O)CCS(N)(=O)=O D75465 [1,1,0,0,0,0|2,0,0]=4 53 B9R0.23 C=C(CC(=O)O)C(=O)OC 20464 [1,1,0,0,0,0|1,0,1]=4 54 B9R0.23 CCC(=O)[C@@H](C)CN(C)C 12890 [1,1,0,0,0,0|2,0,0]=4 55 B9R0.23 CNC(=O)[C@H](C)NC(C)=O FD21102 [1,1,0,0,0,0|2,0,0]=4 56 B9R0.23 COC(=O)[C@@H](C)CN(C)C C80074 [1,1,0,0,0,0|2,0,0]=4 57 B9R0.23 COC(=O)[C@@H](N)CC(N)=O F53379 [1,1,0,0,0,0|1,0,0]=3 58 B9R0.23 COC(=O)[C@@H](N)CN(C)C AT25503 [1,1,0,0,0,0|2,0,0]=4 59 B9R0.24 COC(=O)CC[S@](=O)OC CS2994 [1,1,0,0,0,0|1,0,0]=3 60 B9R0.24 COC(=O)CNC(=O)OC AC6655 [1,1,0,0,0,0|1,0,0]=3 61 B9R0.42 COC(=O)C[C@H](C)C(=O)O FD10315 [1,1,0,0,0,0|1,0,0]=3 62 B9R0.42 COC(=O)C[C@H](O)C(=O)O AT10894 [1,1,0,0,0,0|1,0,0]=3 63 B9R0.42 COC(=O)N[C@@H](C)C(=O)O 93826 [1,1,0,0,0,0|2,0,0]=4 64 B9R0.43 CCN(CC)CCC(C)=O C15585 [1,1,0,0,0,0|2,0,0]=4 65 B9R0.6 C=C(C)C(=O)C(=O)OCC 90758 [0,1,0,0,1,0|1,0,1]=4 66 B9R0.6 CCOC(=O)[C@@H](F)C(=O)O C91038 [0,1,0,0,1,0|1,0,0]=3 67 B9R0.6 CCOC(=O)[C@@H](N)C(C)=O 93013 [0,1,0,0,1,0|0,0,0]=2 68 B9R0.6 CCOC(=O)\C(C)=C(\C)N 96849 [0,1,0,0,1,0|1,0,1]=4 69 B9R0.44 CCOC(=O)CS(N)(=O)=O AC6353 [0,1,0,0,1,0|2,0,0]=4 70 B11R0.1 CCOC(=O)C[C@H](C)C[N+](=O)[O-] A10550 [0,1,0,0,0,1|2,0,0]=4 71 B11R0.54 CCOC(=O)C[C@H](O)C(C)(C)C E72436 [0,2,0,0,0,0|1,0,1]=4 72 B11R0.187 CCNC(=O)N[C@@H](C)C(=O)OC E72478 [0,2,0,0,0,0|2,0,0]=4 73 B11R0.240 CCOC(=O)C(C)(C)CC(=O)O 90504 [0,2,0,0,0,0|1,0,0]=3 74 B11R0.85 CC(=O)CCC(=O)ON=C(C)C E10115 [0,2,0,0,0,0|0,0,1]=3 75 B11R0.34 CC(=O)CCC(=O)OC(C)(C)C 95194 [0,2,0,0,0,0|0,0,0]=2 76 B11R0.34 CC(C)(C)OC(=O)[15NH]CC(=O)O 41407 [0,2,0,0,0,0|2,0,0]=4 77 B11R0.34 C[C@H](O)CCC(=O)OC(C)(C)C AT12510 [0,2,0,0,0,0|0,0,2]=4 78 B11R0.107 COC(=O)CCC(=O)CC(C)=O H11533 [0,2,0,0,0,0|1,0,1]=4 79 B9R1.12 C=CCCC1=NCCO1 AC8910 [1,0,0,1,0,0|1,0,1]=4 80 B9R1.15 CC[C@H]1CNCCC1=O O11002 [1,0,0,1,0,0|2,0,0]=4 81 B9R1.27 CCN1C(=O)CNC1=O AT20208 [1,0,0,1,0,0|2,0,0]=4 82 B9R1.33 COC[C@H]1CCNC1=O AT19084 [1,0,0,1,0,0|2,0,0]=4 83 B9R1.49 O=C1CCNC(=O)CC1 C91705 [1,0,0,1,0,0|1,0,0]=3 84 B9R1.73 CCOC(=O)C1CSC1 F18444 [1,0,0,1,0,0|1,0,0]=3 85 B9R1.73 CCOC(=O)[C@@H]1CCN1 C16350 [1,0,0,1,0,0|1,0,1]=4 86 B9R1.73 CCOC(=O)[C@@H]1CCN1 D87602 [1,0,0,1,0,0|1,0,1]=4 87 B9R1.6 CC(=O)[C@H]1CCCNC1 P11325 [1,0,0,1,0,0|2,0,0]=4 88 B9R1.6 CC(=O)[C@H]1CCCOC1 AT13308 [1,0,0,1,0,0|2,0,0]=4 89 B9R1.13 CC(=O)CC1CCCC1 N12760 [1,0,0,1,0,0|1,0,1]=4 90 B9R1.41 C[C@@H]1OCC[C@@H]1C(=O)O W10213 [1,0,0,1,0,0|1,0,1]=4 91 B9R1.35 CC(=O)N1CCC(=O)C1 C74751 [1,0,0,1,0,0|1,0,0]=3 92 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53665 [1,0,0,1,0,0|0,0,0]=2 93 B9R1.35 O=C1C[C@H](C(=O)O)CN1 P15832 [1,0,0,1,0,0|2,0,0]=4 94 B9R1.35 O=C1N[C@H](C(=O)O)CO1 93866 [1,0,0,1,0,0|2,0,0]=4 95 B9R1.82 COC(=O)C1CC(N)C1 D78846 [1,0,0,1,0,0|1,0,1]=4 96 B9R1.82 COC(=O)[C@H]1C[C@H](Br)C1 38015 [1,0,0,1,0,0|1,0,1]=4 97 B9R1.82 COC(=O)[C@H]1C[C@H](N)C1 P12407 [1,0,0,1,0,0|1,0,1]=4 98 B9R1.34 CC1CC(=O)NC(=O)C1 D73894 [0,0,0,1,1,0|2,0,0]=4 99 B9R1.34 C[C@H]1CC(=O)C[C@H](C)O1 P14538 [0,0,0,1,1,0|1,0,1]=4 100 B11R1.15 C=C1CC[C@H](C(=O)OCC)C1 89906 [0,0,0,1,0,1|1,0,0]=3 101 B11R1.15 CCOC(=O)C1CCC(F)C1 AC4965 [0,0,0,1,0,1|1,0,1]=4 102 B11R1.15 CCOC(=O)[C@@H]1CCC(=S)N1 AC6921 [0,0,0,1,0,1|1,1,0]=4 103 B11R1.15 CCOC(=O)[C@@H]1CC[C@H](C)N1 C16215 [0,0,0,1,0,1|1,0,1]=4 104 B11R1.15 CCOC(=O)[C@@H]1CC[C@H](C)N1 Y10153 [0,0,0,1,0,1|1,0,1]=4 105 B11R1.15 CCOC(=O)[C@@H]1CSC(=O)N1 AT20235 [0,0,0,1,0,1|1,0,0]=3 106 B11R1.157 O=C(O)CN1CCNC(=O)C1 AT13742 [0,0,0,1,0,1|2,0,0]=4 107 B11R1.157 O=C(O)CN1CCNC(=O)C1 F10462 [0,0,0,1,0,1|2,0,0]=4 108 B11R1.157 O=C(O)C[C@H]1CCCC(=O)C1 97098 [0,0,0,1,0,1|2,0,0]=4 109 B11R1.157 O=C(O)C[C@H]1CCCC(=O)C1 97101 [0,0,0,1,0,1|2,0,0]=4 110 B11R1.166 CC1CC(=O)CCC1C(=O)O AT19934 [0,0,0,1,0,1|2,0,0]=4 111 B11R1.290 CCOC(=O)CCNC1CC1 AC6776 [0,0,0,1,0,1|1,0,1]=4 112 B11R1.645 CC(=O)N[C@H]1CC(=O)OC1=O F12501 [0,0,0,1,0,1|1,0,1]=4 113 B11R1.720 O=C(O)CCNC(=O)C1CC1 F21195 [0,0,0,1,0,1|2,0,0]=4 114 B11R1.334 CCOC(=O)C[C@H](N)C1CC1 F53810 [0,1,0,1,0,0|1,0,1]=4 115 B11R1.152 CC(C)OC(=O)C1CC(=O)C1 58559 [0,1,0,1,0,0|0,0,0]=2 116 B11R1.351 CCOC(=O)[C@@H](N)CC1CC1 F53735 [0,1,0,1,0,0|1,0,1]=4 117 B11R1.833 CCOC(=O)C1(N)CC(=O)C1 D79126 [0,1,0,1,0,0|0,0,0]=2 118 B11R1.313 CN1CC[C@H](CC(=O)O)C1=O AT19078 [0,1,0,1,0,0|2,0,0]=4 119 B11R1.489 CC1(C)NC(=O)C[C@@H]1C(=O)O AT25730 [0,1,0,1,0,0|2,0,0]=4 120 B11R1.23 COC(=O)[C@@H]1CCCC(=O)N1 C92643 [0,1,0,1,0,0|2,0,0]=4 121 B11R1.23 COC(=O)[C@@H]1CCCC(=O)N1 C92649 [0,1,0,1,0,0|2,0,0]=4 122 B11R1.289 CCOC(=O)CCC1CCC1 F52482 [0,1,0,1,0,0|1,0,1]=4 123 B11R1.822 CCOC(=O)C1CC(C=O)C1 C91050 [0,1,0,1,0,0|0,0,1]=3 124 B11R1.822 CCOC(=O)C1CC(CO)C1 C91896 [0,1,0,1,0,0|0,0,2]=4 125 B11R2.845 CC(=O)C1CC2CCC1O2 F50487 [0,0,0,2,0,0|1,0,1]=4 126 B7R0.2 COC(=O)CN(C)C F21349 [1,0,0,0,1,0|2,0,0]=4 127 B7R0.2 COC(=O)C[C@H](C)N N13255 [1,0,0,0,1,0|1,0,1]=4 128 B7R0.5 CCCC(=O)C(N)=O AC9508 [0,0,0,0,2,0|2,0,0]=4 129 B11R0.176 CCOC(=O)CCCCC(=O)Cl S10472 [0,0,0,0,0,2|1,0,0]=3 130 B11R0.176 CCOC(=O)CCCCN(C)C AC6409 [0,0,0,0,0,2|2,0,0]=4 131 B11R0.176 CCOC(=O)NCCCC(=O)O D77267 [0,0,0,0,0,2|1,0,0]=3