0 B12R1.252 O=C(O)CCCC1=NC=CC=C1 M10649446P [0,0,0,0,0,0|1,0,0]=1 1 B12R1.252 O=C([O-])CCCC1=CC=CC=C1 M10035233P [0,0,0,0,0,0|0,0,1]=1 2 B11R1.28 C=CCNCC1=CC=CC=C1 M10062629P [1,0,0,0,0,0|2,0,0]=3 3 B11R1.28 CCCCNC1=CC=CC=C1 M10027499P [1,0,0,0,0,0|2,0,1]=4 4 B11R1.28 ClCCCCC1=CC=NC=C1 M10070101P [1,0,0,0,0,0|2,0,1]=4 5 B11R1.28 ClCCCCC1=CC=NC=C1 M10774068P [1,0,0,0,0,0|2,0,1]=4 6 B11R1.28 ClCCOCC1=CC=CC=C1 M10148097P [1,0,0,0,0,0|2,0,1]=4 7 B11R1.28 NCCNCC1=CC=CC=C1 M10060507P [1,0,0,0,0,0|2,0,1]=4 8 B11R1.28 OCCCCC1=CC=NC=C1 M10070100P [1,0,0,0,0,0|1,0,1]=3 9 B11R1.28 OCCCOC1=CC=CC=C1 M10084703P [1,0,0,0,0,0|1,0,1]=3 10 B11R1.28 OCCOCC1=CC=CC=C1 M10016555P [1,0,0,0,0,0|1,0,1]=3 11 B13R1.45 CC(NCC(C1=CC=CC=C1)=O)=O M10037029P [0,1,0,0,0,0|2,0,1]=4 12 B13R1.45 O=C(C1=CC=CC=C1)CC[N+]([O-])=O M10149373P [0,1,0,0,0,0|1,0,2]=4 13 B13R1.45 O=C(O)\C=C\C(C1=CC=CC=C1)=O M10014736P [0,1,0,0,0,0|0,0,3]=4 14 B13R1.45 O=C(OCC(C)=O)C1=CC=CC=C1 M10095258P [0,1,0,0,0,0|2,0,1]=4 15 B13R1.149 O=C(O)CCCC1=CC=CC(Br)=C1 M10030446P [0,1,0,0,0,0|0,0,0]=1 16 B13R1.149 O=C(O)CCCC1=CC=CC(N)=C1 M11207867P [0,1,0,0,0,0|0,0,0]=1 17 B13R1.348 O=C(O)CC(N)CC1=CC=CC=C1 M10134951P [0,1,0,0,0,0|0,0,0]=1 18 B13R1.351 O=C(O)C(CCC1=CC=CC=C1)=O M10019213P [0,1,0,0,0,0|0,0,1]=2 19 B13R1.513 O=C(O)CCCC1=CC=C(N)C=C1 M10135059P [0,1,0,0,0,0|0,0,0]=1 20 B13R1.718 O=C(OC)C\N=C\C1=CC=CC=C1 M10420934P [0,1,0,0,0,0|1,0,1]=3 21 B13R1.718 OCC(O)COCC1=CC=CC=C1 M10192332P [0,1,0,0,0,0|1,0,2]=4 22 B13R2.72 O=C(C1=COC2=CC=CC=C12)O M10194324P [0,0,0,1,0,0|1,0,2]=4 23 B13R2.72 O=C(C1=NOC2=C1C=CC=C2)O M10203223P [0,0,0,1,0,0|2,0,1]=4 24 B13R2.72 O=C(C1CCC2=C1C=CC=C2)N M10221350P [0,0,0,1,0,0|1,0,0]=2 25 B13R2.72 O=C(C1CCC2=C1C=CC=C2)O M10130766P [0,0,0,1,0,0|0,0,0]=1 26 B11R1.91 CN(C)CCC1=CC=CC=C1 M10113667P [0,0,0,0,1,0|3,0,0]=4 27 B11R1.91 O=C(Cl)CSC1=CC=NC=C1 M10197199P [0,0,0,0,1,0|3,0,0]=4 28 B11R1.91 O=C(Cl)OCC1=CC=CC=C1 M10192599P [0,0,0,0,1,0|2,0,0]=3 29 B11R1.91 O=C(O)CCC1=NC=CC=C1 M10135517P [0,0,0,0,1,0|1,0,0]=2 30 B11R1.91 O=C(O)COC1=CC=CC=C1 M10190227P [0,0,0,0,1,0|1,0,0]=2 31 B11R1.91 O=[N+](CCC1=CC=CC=C1)[O-] M10084031P [0,0,0,0,1,0|1,0,1]=3 32 B11R1.91 S\C(N)=N\CC1=CC=CC=C1 M10013542P [0,0,0,0,1,0|2,1,0]=4 33 B11R1.172 O=C(N)CSCC1=CC=CO1 M10506067P [0,0,0,0,1,0|3,0,0]=4 34 B13R1.337 O=C(Cl)OCCOC1=CC=CC=C1 M10224839P [0,0,0,0,0,1|2,0,0]=3 35 B13R1.337 O=C(O)CCCCC1=CC=CC=C1 M10041974P [0,0,0,0,0,1|0,0,0]=1 36 B10R1.17 C=CCCC1=CC=CC=C1 M10020323P [2,0,0,0,0,0|0,0,1]=3 37 B10R1.17 CNCCC1=CC=CC=C1 M10060073P [2,0,0,0,0,0|1,0,1]=4 38 B10R1.17 NCCNC1=CC=CC=C1 M10034407P [2,0,0,0,0,0|2,0,0]=4 39 B10R1.17 [C-]#[N+]CCC1=CC=CC=C1 M10309731P [2,0,0,0,0,0|1,0,1]=4 40 B12R1.1 FC1=CC=C(C=C1)CNCCO M10173443P [1,1,0,0,0,0|1,0,1]=4 41 B12R1.8 NCCCNCC1=CC=CC=C1 M10127387P [1,1,0,0,0,0|1,0,1]=4 42 B12R1.30 C[C@H](C1=CC=CC=C1)NCCO M10479865P [1,1,0,0,0,0|1,0,1]=4 43 B12R1.32 CN(CCO)CC1=CC=CC=C1 M10002949P [1,1,0,0,0,0|1,0,1]=4 44 B12R1.21 O=C(Cl)COC1=CC=C(Cl)C=C1 M10060252P [0,1,0,0,1,0|2,0,0]=4 45 B12R1.21 O=C(O)C#CC1=CC=C(Cl)C=C1 M10052580P [0,1,0,0,1,0|0,0,2]=4 46 B12R1.21 O=C(O)CCC1=CC=C(I)C=C1 M10034129P [0,1,0,0,1,0|0,0,0]=2 47 B12R1.21 O=C(O)CCC1=CC=C(N)C=C1 M10043302P [0,1,0,0,1,0|0,0,0]=2 48 B12R1.21 O=C(O)CCC1=CC=C(N)N=C1 M10880145P [0,1,0,0,1,0|1,0,0]=3 49 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(N)=O M10415967P [0,1,0,0,1,0|1,0,0]=3 50 B12R1.43 O=C([O-])C(CC1=CC=CC=C1)=O M10262011P [0,1,0,0,1,0|0,0,2]=4 51 B12R1.107 CC(OC(C1=CC=CC=C1)C)=O M10002262P [0,1,0,0,1,0|2,0,0]=4 52 B12R1.107 O=C(O)CN(C)C1=CC=CC=C1 M10172364P [0,1,0,0,1,0|1,0,0]=3 53 B12R1.107 O=C(O)CN(C)C1=CC=CC=C1 M10243459P [0,1,0,0,1,0|1,0,0]=3 54 B12R1.125 O=C(Cl)OCC1=CC=CC=C1Cl M10239810P [0,1,0,0,1,0|2,0,0]=4 55 B12R1.125 O=C(O)\C=C\C1=CC=CC=C1Br M10104081P [0,1,0,0,1,0|0,0,2]=4 56 B12R1.125 O=C(O)\C=C\C1=CC=CC=C1Br M10107538P [0,1,0,0,1,0|0,0,2]=4 57 B12R1.226 O=C(O)\C=C\C1=CC=CC(Br)=C1 M10131340P [0,1,0,0,1,0|0,0,2]=4 58 B12R1.226 O=C(O)\C=C\C1=CC=CC(O)=C1 M10195642P [0,1,0,0,1,0|0,0,2]=4 59 B12R1.260 C[C@H](SC1=CC=CS1)CC(O)=O M10736611P [0,1,0,0,1,0|2,0,0]=4 60 B14R1.818 CC(CC(OCC1=CC=CC=C1)=O)=O M10072642P [0,1,0,0,0,1|1,0,1]=4 61 B14R1.818 O=C(C)CC(NCC1=CC=CC=C1)=O M12060215P [0,1,0,0,0,1|1,0,1]=4 62 B14R1.6449 N[C@@H](CNCC1=CC=CC=C1)C(O)=O M10709404P [0,1,0,0,0,1|0,0,0]=2 63 B14R1.678 O=C(O)CCC(C1=CC=C(C)C=C1)=O M10064847P [0,2,0,0,0,0|0,0,1]=3 64 B14R1.425 O=C(O)[C@@H](O)[C@H](N)CC1=CC=CC=C1 M10308118P [0,2,0,0,0,0|0,0,0]=2 65 B14R1.756 C[C@H](NCC1=CC=CC=C1)C(OC)=O M10161045P [0,2,0,0,0,0|1,0,0]=3 66 B14R1.13 O=C(OC)CCCC1=CC=C(N)C=C1 M10166747P [0,2,0,0,0,0|0,0,0]=2 67 B14R1.520 O=C(OCC)CNCC1=CC=CC=C1 M10090848P [0,2,0,0,0,0|1,0,0]=3 68 B12R2.1 N#CC1CCC2=C1C=CC=C2 M10193960P [1,0,0,1,0,0|1,0,1]=4 69 B12R2.41 C12=CC=CC=C1CCCCN2 M10035007P [1,0,0,1,0,0|1,0,1]=4 70 B12R2.41 C12=CC=CC=C1CCCNC2 M10102516P [1,0,0,1,0,0|2,0,0]=4 71 B12R2.41 C12=CC=CC=C1CCCNC2 M10151219P [1,0,0,1,0,0|2,0,0]=4 72 B12R2.1081 CN1CCCC2=C1C=CC=C2 M11192453P [1,0,0,1,0,0|2,0,0]=4 73 B12R2.1081 ClC1CCCC2=C1C=CC=C2 M10686877P [1,0,0,1,0,0|1,0,1]=4 74 B12R2.1081 O=C1CCCC2=C1C=NC=C2 M10172395P [1,0,0,1,0,0|1,0,0]=3 75 B12R2.1081 O=C1CCNC2=C1C=CC=C2 M10061767P [1,0,0,1,0,0|1,0,0]=3 76 B12R2.1081 O=C1CCOC2=CC=CN=C21 M10875023P [1,0,0,1,0,0|2,0,0]=4 77 B12R2.1081 O=C1COCC2=C1C=CC=C2 M10168044P [1,0,0,1,0,0|1,0,0]=3 78 B12R2.1081 O=C1NCCC2=C1C=CC=C2 M10028879P [1,0,0,1,0,0|1,0,0]=3 79 B12R2.1081 O=C1NCCC2=C1N=CC=C2 M10854246P [1,0,0,1,0,0|2,0,0]=4 80 B12R2.1081 OC1CCCC2=C1C=CC=C2 M11193696P [1,0,0,1,0,0|0,0,1]=3 81 B12R2.24 O=C1OCC2=C(C=CC=C2)C1 M10062650P [0,0,0,1,1,0|2,0,0]=4 82 B12R2.3190 O=C(C1C2=CC=CC=C2C1)O M10130765P [0,0,0,1,1,0|0,0,0]=2 83 B14R2.2 O=C(O)CN1C=CC2=C1C=CC=C2 M10184063P [0,0,0,1,0,1|0,0,2]=4 84 B14R2.19 O=C1CN(CC2=CC=CC=C2)CC1 M10025236P [0,0,0,1,0,1|1,0,0]=3 85 B14R2.19 S=C1OC[C@@H](CC2=CC=CC=C2)N1 M10821511P [0,0,0,1,0,1|1,1,0]=4 86 B14R2.19 S=C1OC[C@H](CC2=CC=CC=C2)N1 M10768680P [0,0,0,1,0,1|1,1,0]=4 87 B14R2.21 O=C1C=C(C2=CC=CC=C2)CCC1 M10114322P [0,0,0,1,0,1|1,0,0]=3 88 B14R2.21 O=C1CC(C2=CC=CC=C2)CCC1 M10167473P [0,0,0,1,0,1|1,0,0]=3 89 B14R2.21 O=C1NC(C2=CC=CC=C2)CCC1 M10245848P [0,0,0,1,0,1|1,0,0]=3 90 B14R2.21 OC1CC(C2=CC=CC=C2)OCC1 M10648546P [0,0,0,1,0,1|1,0,1]=4 91 B14R2.31359 O=C(C1NCCC2=C1C=CC=C2)O M10244716P [0,0,0,1,0,1|0,0,0]=2 92 B14R2.31359 O=C(O)[C@@H]1CCCC2=C1C=CC=C2 M10179519P [0,0,0,1,0,1|0,0,0]=2 93 B14R2.31359 O=C([C@@H]1NCCC2=C1C=CC=C2)O M10776402P [0,0,0,1,0,1|0,0,0]=2 94 B14R2.390 O=C1CCCC2=CC=CC(F)=C2N1 M11104358P [0,1,0,1,0,0|1,0,0]=3 95 B14R2.8053 O=C(C1CCC2=C1C(Cl)=CC=C2)O M12277893P [0,1,0,1,0,0|0,0,0]=2 96 B14R2.768 O=C(O)CC1=CC2=CC=CC=C2O1 M10357725P [0,1,0,1,0,0|0,0,2]=4 97 B14R2.768 O=C(O)CC=1NC2=C(C1)C=CC=C2 M10217671P [0,1,0,1,0,0|0,0,2]=4 98 B14R2.781 O=C(C1=CC2=CC=CC=C2OC1)O M10809857P [0,1,0,1,0,0|1,0,1]=4 99 B14R2.781 O=C(C1CCC2=C(O1)C=CC=C2)O M10262611P [0,1,0,1,0,0|0,0,0]=2 100 B14R2.781 O=C(C1OC2=CC=CC=C2OC1)O M10223704P [0,1,0,1,0,0|1,0,0]=3 101 B14R2.781 O=C([C@H]1OC2=CC=CC=C2OC1)O M10440552P [0,1,0,1,0,0|1,0,0]=3 102 B14R2.598 O=C1O[C@H](C2=CC=CC=C2)[C@H](C)N1 M10141652P [0,1,0,1,0,0|1,0,0]=3 103 B14R2.20 O=C1NCC(C2=CC=C(Cl)C=C2)C1 M10175543P [0,1,0,1,0,0|2,0,0]=4 104 B14R2.5816 O=C(C1CCC2=C1C=C(Cl)C=C2)O M10266226P [0,1,0,1,0,0|0,0,0]=2 105 B10R1.18 CC(CC1=NC=CC=C1)=O M10087968P [0,0,0,0,2,0|2,0,0]=4 106 B10R1.18 CC(O)CC1=CC=CC=C1 M10018807P [0,0,0,0,2,0|1,0,1]=4 107 B10R1.18 CC(O)CC1=CC=CC=C1 M10133834P [0,0,0,0,2,0|1,0,1]=4 108 B10R1.18 C[C@@H](O)CC1=CC=CC=C1 M10032962P [0,0,0,0,2,0|1,0,1]=4 109 B10R1.18 C[C@H](O)CC1=CC=CC=C1 M10032105P [0,0,0,0,2,0|1,0,1]=4 110 B10R1.18 O=C(O)CC1=CN=CN=C1 M10070136P [0,0,0,0,2,0|2,0,0]=4 111 B10R1.18 O=C([O-])CC1=CC=CC=C1 M10003981P [0,0,0,0,2,0|0,0,1]=3 112 B10R1.18 O=C([O-])CC1=CC=CC=C1 M10119708P [0,0,0,0,2,0|0,0,1]=3 113 B10R1.66 O=C(O)CCC1=CC=CN1 M10875523P [0,0,0,0,2,0|1,0,0]=3 114 B14R1.422 O=C(O)CCCOCC1=CC=CC=C1 M10114663P [0,0,0,0,0,2|0,0,0]=2