0 B8R0.23 CC(C(CC(C)C)=C)=O M10028564P [0,0,0,0,0,0|1,0,0]=1 1 B8R0.23 CC(C(CC(C)C)=O)=O M10125906P [0,0,0,0,0,0|0,0,0]=0 2 B8R0.23 CC(C(NC(C)C)=O)=C M10126221P [0,0,0,0,0,0|2,0,0]=2 3 B8R0.23 CC(C)CC(C([O-])=O)=O M10616782P [0,0,0,0,0,0|1,0,0]=1 4 B8R0.23 CC(C)CC(O)C(O)=O M10012348P [0,0,0,0,0,0|1,0,2]=3 5 B8R0.23 CC(C)C[C@H](O)C(O)=O M10126214P [0,0,0,0,0,0|1,0,2]=3 6 B8R0.23 C[C@@H](N)C(OC(C)C)=O M10240042P [0,0,0,0,0,0|2,0,1]=3 7 B7R0.2 CC(N)CC(OC)=O M10083532P [1,0,0,0,0,0|2,0,0]=3 8 B7R0.2 CC(O)CC(OC)=O M10031579P [1,0,0,0,0,0|2,0,0]=3 9 B7R0.2 C[C@@H](N)CC(OC)=O M10650212P [1,0,0,0,0,0|2,0,0]=3 10 B7R0.2 O=C(NC(C)C)CBr M10460688P [1,0,0,0,0,0|2,0,1]=4 11 B7R0.2 O=C(NC(C)C)CN M10428027P [1,0,0,0,0,0|2,0,1]=4 12 B7R0.2 O=C(OC(C)C)CCl M10003254P [1,0,0,0,0,0|2,0,1]=4 13 B7R0.2 OCC(OC(C)C)=O M10016659P [1,0,0,0,0,0|1,0,2]=4 14 B7R0.5 CC(Br)C(OCC)=O M10013455P [1,0,0,0,0,0|2,0,1]=4 15 B7R0.5 CC(C(CCC)=O)=O M10058081P [1,0,0,0,0,0|0,0,0]=1 16 B7R0.5 CC(S)C(OCC)=O M10162587P [1,0,0,0,0,0|1,1,1]=4 17 B7R0.5 CCCC(Br)C(O)=O M10014810P [1,0,0,0,0,0|2,0,1]=4 18 B7R0.5 CCCC(C)C(O)=O M10209692P [1,0,0,0,0,0|2,0,1]=4 19 B7R0.5 CC\C=C(C)\C(O)=O M10051561P [1,0,0,0,0,0|2,0,1]=4 20 B7R0.5 C[C@@H](Cl)C(OCC)=O M10248724P [1,0,0,0,0,0|2,0,1]=4 21 B7R0.5 C[C@@H](O)C(OCC)=O M10109851P [1,0,0,0,0,0|1,0,2]=4 22 B7R0.5 O=C(O)C(OCC)=O M10016281P [1,0,0,0,0,0|2,0,0]=3 23 B7R0.5 O=C(OCC)C(N)=O M10016280P [1,0,0,0,0,0|2,0,0]=3 24 B7R0.6 CC(C)=CC=C(C)C M10020099P [1,0,0,0,0,0|1,0,2]=4 25 B7R0.6 CC(C)\C=C\C(O)=O M10114075P [1,0,0,0,0,0|1,0,1]=3 26 B7R0.6 CC(\C=C\N(C)C)=O M10047810P [1,0,0,0,0,0|1,0,1]=3 27 B7R0.6 C[S+](CCC(O)=O)C M10062116P [1,0,0,0,0,0|2,0,1]=4 28 B7R0.6 O=C(Cl)OCC(C)C M10013714P [1,0,0,0,0,0|2,0,0]=3 29 B7R0.6 O=C(O)CCN(C)C M10133339P [1,0,0,0,0,0|2,0,1]=4 30 B9R0.10 CC(C)(Br)C(OC(C)C)=O M10259426P [0,1,0,0,0,0|2,0,1]=4 31 B9R0.57 C=C(C)C(OC(C)(C)C)=O M10014814P [0,1,0,0,0,0|2,0,0]=3 32 B9R0.57 CC(Br)C(OC(C)(C)C)=O M10238826P [0,1,0,0,0,0|2,0,1]=4 33 B9R0.79 CC(C)[C@@H](O)[C@H](N)C(O)=O M10112428P [0,1,0,0,0,0|2,0,1]=4 34 B9R0.79 CC(C)[C@H](O)[C@@H](N)C(O)=O M10512441P [0,1,0,0,0,0|2,0,1]=4 35 B7R0.16 C=C(C)C(N(C)C)=O M12276663P [0,0,0,0,1,0|2,0,0]=3 36 B7R0.16 CC(C)C(C(O)=O)=O M10019964P [0,0,0,0,1,0|1,0,0]=2 37 B7R0.16 CC(C)C(C([O-])=O)=O M10057013P [0,0,0,0,1,0|1,0,0]=2 38 B7R0.16 CC(C)C(C([O-])=O)=O M10262012P [0,0,0,0,1,0|1,0,0]=2 39 B7R0.16 CC(C)[C@@H](N)C(N)=O M10736332P [0,0,0,0,1,0|2,0,1]=4 40 B7R0.16 CC(C)[C@H](C)C(O)=O M10134757P [0,0,0,0,1,0|2,0,1]=4 41 B7R0.16 O=C(O)C(N(C)C)=O M10218436P [0,0,0,0,1,0|2,0,0]=3 42 B9R0.7 C=C(C)C(OCC(O)C)=O M11208097P [0,0,0,0,0,1|2,0,0]=3 43 B9R0.7 CC(C)CC[C@@H](N)C(O)=O M10747756P [0,0,0,0,0,1|2,0,1]=4 44 B9R0.7 CC(C)CC[C@H](N)C(O)=O M10215341P [0,0,0,0,0,1|2,0,1]=4 45 B9R0.53 CC(C)=CC(C=C(C)C)=O M10012547P [0,0,0,0,0,1|1,0,2]=4 46 B9R0.53 CC(C)CC(N)CC(O)=O M10056453P [0,0,0,0,0,1|2,0,1]=4 47 B6R0.1 C=CC(NCC)=O M10081542P [2,0,0,0,0,0|1,0,1]=4 48 B6R0.1 C=CC(OCC)=O M10186126P [2,0,0,0,0,0|1,0,1]=4 49 B6R0.1 CCCC(C)C=O M10004549P [2,0,0,0,0,0|1,0,1]=4 50 B6R0.1 CCCC(NN)=O M10055378P [2,0,0,0,0,0|2,0,0]=4 51 B6R0.1 O=C(OC)CCN M10060379P [2,0,0,0,0,0|2,0,0]=4 52 B6R0.2 CC(CC(C)=O)=O M10123299P [2,0,0,0,0,0|1,0,1]=4 53 B6R0.2 CC(N)CC(C)C M10444558P [2,0,0,0,0,0|1,0,1]=4 54 B6R0.2 CC(N)CC(O)=O M10187780P [2,0,0,0,0,0|1,0,1]=4 55 B6R0.2 CC(O)CC([O-])=O M10005658P [2,0,0,0,0,0|1,0,1]=4 56 B6R0.2 CC(OC(Br)C)=O M10242154P [2,0,0,0,0,0|2,0,0]=4 57 B6R0.2 C[C@@H](O)CC(O)=O M10016803P [2,0,0,0,0,0|1,0,1]=4 58 B6R0.2 C[C@@H](O)CC([O-])=O M10125260P [2,0,0,0,0,0|1,0,1]=4 59 B6R0.2 C[C@H](N)CC(O)=O M10057573P [2,0,0,0,0,0|1,0,1]=4 60 B6R0.2 C[C@H](N)CC(O)=O M10302309P [2,0,0,0,0,0|1,0,1]=4 61 B6R0.2 C[C@H](O)CC(O)=O M10084600P [2,0,0,0,0,0|1,0,1]=4 62 B6R0.2 C[S+](CC([O-])=O)C M10065707P [2,0,0,0,0,0|1,0,1]=4 63 B6R0.2 NC(C)CC(C)C M10003493P [2,0,0,0,0,0|1,0,1]=4 64 B6R0.2 O=C([O-])CN(C)C M10154757P [2,0,0,0,0,0|1,0,1]=4 65 B6R0.4 CC(C)CCC=O M10027096P [2,0,0,0,0,0|0,0,1]=3 66 B6R0.4 CC(C)CN=C=O M10037383P [2,0,0,0,0,0|1,0,1]=4 67 B6R0.4 CC(CCCBr)=O M10058337P [2,0,0,0,0,0|1,0,1]=4 68 B6R0.4 CC(NCCO)=O M10005418P [2,0,0,0,0,0|2,0,0]=4 69 B6R0.4 CC(OCCO)=O M10013697P [2,0,0,0,0,0|2,0,0]=4 70 B6R0.4 CC\C=C\C(O)=O M10016889P [2,0,0,0,0,0|1,0,1]=4 71 B6R0.4 CC\C=C\C([O-])=O M12008293P [2,0,0,0,0,0|1,0,1]=4 72 B6R0.4 O=NOCC(C)C M10013695P [2,0,0,0,0,0|2,0,0]=4 73 B6R0.3 CC(C(CBr)=O)=O M10070633P [2,0,0,0,0,0|1,0,0]=3 74 B6R0.3 CC(C(NC)=O)=C M10058367P [2,0,0,0,0,0|2,0,0]=4 75 B6R0.3 CC(C(S)CC)=O M10426560P [2,0,0,0,0,0|0,1,1]=4 76 B6R0.3 CCC(C(O)=O)=C M10055842P [2,0,0,0,0,0|2,0,0]=4 77 B8R0.2 C[C@H](O)[C@@H](N)C(OC)=O M10315071P [1,1,0,0,0,0|2,0,0]=4 78 B8R0.2 N[C@H](C(C)C)C(OC)=O M10013347P [1,1,0,0,0,0|1,0,0]=3 79 B8R0.5 CC(N)CC(OCC)=O M10070569P [1,1,0,0,0,0|1,0,1]=4 80 B8R0.5 C[C@H](O)CC(OCC)=O M10290748P [1,1,0,0,0,0|1,0,1]=4 81 B8R0.19 O=C(OC)CC(O)CCl M10115529P [1,1,0,0,0,0|2,0,0]=4 82 B8R0.19 O=C(OC)C[C@@H](O)CCl M10538831P [1,1,0,0,0,0|2,0,0]=4 83 B8R0.19 O=C(OC)C[C@H](O)CCl M10508237P [1,1,0,0,0,0|2,0,0]=4 84 B8R0.24 C=CC(NC(C)(C)C)=O M10003449P [1,1,0,0,0,0|1,0,1]=4 85 B8R0.24 O=C(OC(C)(C)C)NC M10140415P [1,1,0,0,0,0|2,0,0]=4 86 B8R0.3 C=C(CBr)C(OCC)=O M10149618P [1,1,0,0,0,0|2,0,0]=4 87 B8R0.3 C=C(CO)C(OCC)=O M10111430P [1,1,0,0,0,0|2,0,0]=4 88 B8R0.3 CCC(C(OCC)=O)=O M10139497P [1,1,0,0,0,0|1,0,0]=3 89 B8R0.3 CCCC(Br)C(OC)=O M10159141P [1,1,0,0,0,0|1,0,1]=4 90 B8R0.3 CCC[C@H](N)C(OC)=O M10289219P [1,1,0,0,0,0|1,0,1]=4 91 B8R0.3 O=C(OCC)C(NN)=O M10226438P [1,1,0,0,0,0|2,0,0]=4 92 B8R0.8 CC(O)C(OCCC)=O M10016208P [1,1,0,0,0,0|0,0,2]=4 93 B8R0.8 C[C@H](N)C(CCCC)=O M10784855P [1,1,0,0,0,0|1,0,1]=4 94 B8R0.8 C[C@H](O)C(OCCC)=O M10271936P [1,1,0,0,0,0|0,0,2]=4 95 B8R0.29 CC(NOC(C)=O)(C)C M10999973P [1,1,0,0,0,0|2,0,0]=4 96 B10R0.82 CC(C(OCC(O)CO)=O)=C M10081866P [0,1,0,0,0,1|2,0,0]=4 97 B10R0.44 CC(CC(CC(OC)=O)=O)=O M10207220P [0,1,0,0,0,1|1,0,1]=4 98 B10R0.32 CC(C)CC(C(OCC)=O)=O M10192294P [0,2,0,0,0,0|0,0,0]=2 99 B8R1.4 O=C1CN(C)CCC1 M10077248P [1,0,0,1,0,0|1,0,1]=4 100 B8R1.4 O=C1NCCC(O)C1 M10882636P [1,0,0,1,0,0|2,0,0]=4 101 B8R1.4 O=C1NCCN(C)C1 M10224934P [1,0,0,1,0,0|2,0,0]=4 102 B8R1.4 O=C1NCC[C@H](O)C1 M10882637P [1,0,0,1,0,0|2,0,0]=4 103 B8R1.5 O=C1C(C)CCCC1 M10014758P [1,0,0,1,0,0|1,0,1]=4 104 B8R1.5 O=C1C(Cl)CCCC1 M10021353P [1,0,0,1,0,0|1,0,1]=4 105 B8R1.5 O=C1C(N)CCCC1 M10098058P [1,0,0,1,0,0|1,0,1]=4 106 B8R1.7 CC([C@@H]1OCCC1)=O M10934991P [1,0,0,1,0,0|0,0,2]=4 107 B8R1.7 CC([C@H]1OCCC1)=O M10733047P [1,0,0,1,0,0|0,0,2]=4 108 B8R1.54 O=C(O)C(C1CC1)=O M10127074P [1,0,0,1,0,0|1,0,0]=3 109 B8R1.77 O=C(C1C(C)(C)C1)O M10461324P [1,0,0,1,0,0|1,0,1]=4 110 B8R1.77 O=C([C@@H]1C(C)(C)C1)O M10132109P [1,0,0,1,0,0|1,0,1]=4 111 B8R1.50 O=C1C(C(C)CC1)=O M10020173P [0,0,0,1,1,0|0,0,0]=2 112 B10R1.54 CC1=CSC(CC(C)C)=N1 M10329585P [0,0,0,1,0,1|1,1,0]=4 113 B10R1.59 O=C1NC(C(N1)C(C)C)=O M10146103P [0,0,0,1,0,1|1,0,0]=3 114 B10R1.329 O=C1CC(C)(C)CC(C)C1 M10022310P [0,0,0,1,0,1|1,0,1]=4 115 B10R1.329 O=C1CC(CC(N1)(C)C)=O M10069875P [0,0,0,1,0,1|1,0,0]=3 116 B10R1.560 O=C1C(C)(C)OC(C)(C)C1 M10075846P [0,1,0,1,0,0|0,0,2]=4 117 B8R0.28 CC(CCC=C(C)C)=O M10003758P [1,0,0,0,0,1|0,0,2]=4 118 B8R0.28 CC(OCC=C(C)C)=O M10028659P [1,0,0,0,0,1|1,0,1]=4 119 B8R0.28 O=C(O)\C=C\CN(C)C M10996972P [1,0,0,0,0,1|2,0,0]=4