0 B12R1.30 C[C@H](C1=CC=CC=C1)NCCO M10479865P [0,0,0,0,0,0|3,0,1]=4 1 B12R1.30 O=C(OCCC)C1=CC=CC=C1 M10042476P [0,0,0,0,0,0|0,0,0]=0 2 B11R1.16 CC(C1=CC=CC=C1)CNC M12025375P [1,0,0,0,0,0|2,0,1]=4 3 B11R1.16 CN(CCO)C1=CC=CC=C1 M10002260P [1,0,0,0,0,0|3,0,0]=4 4 B11R1.16 C\C=C\C(C1=CC=CC=C1)=O M11192493P [1,0,0,0,0,0|0,0,2]=3 5 B11R1.16 N#CCC(C1=NC=CC=C1)=O M10274781P [1,0,0,0,0,0|2,0,1]=4 6 B11R1.16 N=C(OCC)C1=CC=CC=C1 M10071237P [1,0,0,0,0,0|1,0,0]=2 7 B11R1.16 O=C(C1=CC=CC=C1)CCF M10011121P [1,0,0,0,0,0|1,0,0]=2 8 B11R1.16 O=C(C1=CC=CC=C1)\C=N\O M10013371P [1,0,0,0,0,0|2,0,1]=4 9 B11R1.16 O=C(C1=NC=CN=C1)OCC M10097264P [1,0,0,0,0,0|2,0,0]=3 10 B11R1.16 O=C(C1=NN=CC=C1)OCC M10027463P [1,0,0,0,0,0|2,0,0]=3 11 B11R1.16 O=C(NCO)C1=CN=CC=C1 M10055680P [1,0,0,0,0,0|3,0,0]=4 12 B11R1.16 O=C(OCCl)C1=CC=CC=C1 M10071312P [1,0,0,0,0,0|1,0,0]=2 13 B11R1.16 OC(C1=CC=CC=C1)CCCl M10157240P [1,0,0,0,0,0|1,0,2]=4 14 B11R1.16 OCCC(N)C1=CC=CC=C1 M10132113P [1,0,0,0,0,0|2,0,1]=4 15 B11R1.28 CCCCNC1=CC=CC=C1 M10027499P [1,0,0,0,0,0|2,0,0]=3 16 B11R1.28 ClCCOCC1=CC=CC=C1 M10148097P [1,0,0,0,0,0|1,0,1]=3 17 B11R1.28 NCCNCC1=CC=CC=C1 M10060507P [1,0,0,0,0,0|2,0,1]=4 18 B11R1.28 OCCCOC1=CC=CC=C1 M10084703P [1,0,0,0,0,0|3,0,0]=4 19 B11R1.28 OCCOCC1=CC=CC=C1 M10016555P [1,0,0,0,0,0|1,0,1]=3 20 B13R1.17 CCCCC(C1=CC=C(Cl)C=C1)=O M10187434P [0,1,0,0,0,0|1,0,0]=2 21 B13R1.26 CCCCC(C1=CC=CC=C1)C#N M10055087P [0,1,0,0,0,0|2,0,1]=4 22 B13R1.45 CC(C)CCC(C1=CC=CC=C1)=O M10034528P [0,1,0,0,0,0|1,0,0]=2 23 B13R1.45 CC(NCC(C1=CC=CC=C1)=O)=O M10037029P [0,1,0,0,0,0|2,0,1]=4 24 B13R1.45 O=C(C1=CC=CC=C1)CC[N+]([O-])=O M10149373P [0,1,0,0,0,0|3,0,0]=4 25 B13R1.45 O=C(OCC(C)=O)C1=CC=CC=C1 M10095258P [0,1,0,0,0,0|0,0,1]=2 26 B13R1.122 O=S(C1=CC=CC=C1)(OCC#C)=O M10084570P [0,1,0,0,0,0|1,0,2]=4 27 B13R2.3 C1(C2=CC=CC=C2)=CCNCC1 M10250419P [0,0,0,1,0,0|3,0,0]=4 28 B13R2.371 O=C1CCC(C)C2=C1C=CC=C2 M10162865P [0,0,0,1,0,0|1,0,0]=2 29 B13R2.5252 O=C1CCCCC2=C1C=CC=C2 M10021502P [0,0,0,1,0,0|1,0,0]=2 30 B10R1.15 BrCC(C1=CC=CN=C1)=O M10151041P [2,0,0,0,0,0|2,0,0]=4 31 B10R1.15 BrCC(C1=NC=CC=C1)=O M10150216P [2,0,0,0,0,0|2,0,0]=4 32 B10R1.15 ClCC(C1=CC=CN=C1)=O M10350662P [2,0,0,0,0,0|2,0,0]=4 33 B10R1.15 ClCC(C1=CC=CN=C1)=O M12276696P [2,0,0,0,0,0|2,0,0]=4 34 B10R1.15 NC(CC)C1=CC=CC=C1 M10388570P [2,0,0,0,0,0|1,0,1]=4 35 B10R1.15 NCC(C1=CC=CC=C1)=O M10016076P [2,0,0,0,0,0|1,0,0]=3 36 B10R1.17 CNCCC1=CC=CC=C1 M10060073P [2,0,0,0,0,0|1,0,1]=4 37 B10R1.17 ClC\C=C\C1=CC=CC=C1 M10187067P [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 B12R1.16 N#CCC(C1=CC=C(F)C=C1)=O M10064975P [1,1,0,0,0,0|1,0,1]=4 40 B12R1.16 O=C(C1=NC=C(N)N=C1)OCC M10274123P [1,1,0,0,0,0|2,0,0]=4 41 B12R1.16 O=C(C1=NN=C(Cl)C=C1)OCC M10460545P [1,1,0,0,0,0|2,0,0]=4 42 B12R1.16 O=C(C1=NN=C(N)C=C1)OCC M10635625P [1,1,0,0,0,0|2,0,0]=4 43 B12R1.16 O=C(C1=NN=C(O)C=C1)OCC M10388011P [1,1,0,0,0,0|2,0,0]=4 44 B12R1.16 O=C(OCC)C1=CN=C(C)C=C1 M10171345P [1,1,0,0,0,0|1,0,0]=3 45 B12R1.16 O=C(OCC)C1=NC=C(C)C=C1 M10285336P [1,1,0,0,0,0|1,0,0]=3 46 B12R1.17 CNCC(C1=CC=CC(O)=C1)=O M10621387P [1,1,0,0,0,0|1,0,0]=3 47 B12R1.17 N#CCC(C1=CC=CC(F)=C1)=O M10171283P [1,1,0,0,0,0|1,0,1]=4 48 B12R1.17 O=C(C=1NC=NC(C1)=O)OCC M10841054P [1,1,0,0,0,0|2,0,0]=4 49 B12R1.17 O=C(OCC)C1=CC=CC(C)=C1 M10004330P [1,1,0,0,0,0|0,0,0]=2 50 B12R1.17 O=C(OCC)C1=CC=CC(I)=C1 M10300379P [1,1,0,0,0,0|0,0,0]=2 51 B12R1.17 O=C(OCC)C1=NC(Cl)=CC=C1 M10169124P [1,1,0,0,0,0|1,0,0]=3 52 B12R1.17 O=C(OCC)C1=NC=CC(N)=C1 M10953687P [1,1,0,0,0,0|1,0,0]=3 53 B12R1.308 N#CCC(C1=CC=CC=C1Cl)=O M10241380P [1,1,0,0,0,0|1,0,1]=4 54 B12R1.308 O=C(C1=CN=CN=C1Cl)OCC M10244918P [1,1,0,0,0,0|2,0,0]=4 55 B12R1.308 O=C(C1=CN=CN=C1O)OCC M10066277P [1,1,0,0,0,0|2,0,0]=4 56 B12R1.308 O=C(C1=NC=CN=C1Cl)OCC M10932305P [1,1,0,0,0,0|2,0,0]=4 57 B12R1.308 O=C(OCC)C1=CC=CC=C1C M10001748P [1,1,0,0,0,0|0,0,0]=2 58 B12R1.308 O=C(OCC)C1=CC=CC=C1Cl M10103964P [1,1,0,0,0,0|0,0,0]=2 59 B12R1.308 O=C(OCC)C1=CC=CC=C1I M10036838P [1,1,0,0,0,0|0,0,0]=2 60 B12R1.8 NCCCNCC1=CC=CC=C1 M10127387P [1,1,0,0,0,0|1,0,1]=4 61 B12R1.27 CCC(OCC1=CC=CC=C1)=O M10004505P [1,1,0,0,0,0|0,0,2]=4 62 B14R1.125 CC1=CC=C(S(=O)(OCCC)=O)C=C1 M10185218P [0,2,0,0,0,0|1,0,0]=3 63 B14R1.125 O=S(C1=CC=C(C)C=C1)(OCCCl)=O M10001276P [0,2,0,0,0,0|2,0,0]=4 64 B14R1.678 O=C(OCC(C)C)C1=CC=C(O)C=C1 M10061359P [0,2,0,0,0,0|0,0,0]=2 65 B14R1.941 CCCCC(C1=CC=C(Cl)C(Cl)=C1)=O M10429151P [0,2,0,0,0,0|1,0,0]=3 66 B14R1.2523 CCCCC(C1=CC=C(Cl)C=C1Cl)=O M10319220P [0,2,0,0,0,0|1,0,0]=3 67 B14R1.2523 O=C(NCCO)C1=CC=C(O)C=C1O M10183636P [0,2,0,0,0,0|2,0,0]=4 68 B14R1.420 O=C(OCCN(C)C)C1=CC=CC=C1 M10041193P [0,2,0,0,0,0|0,0,0]=2 69 B12R2.2 C1(C2=CC=CC=C2)=NCCO1 M10101172P [1,0,0,1,0,0|1,0,0]=3 70 B12R2.116 NC1(C2=CC=CC=C2)CCC1 M10149200P [1,0,0,1,0,0|1,0,1]=4 71 B12R2.1081 CN1CCCC2=C1C=CC=C2 M11192453P [1,0,0,1,0,0|2,0,0]=4 72 B12R2.1081 ClC1CCCC2=C1C=CC=C2 M10686877P [1,0,0,1,0,0|1,0,1]=4 73 B12R2.1081 O=C1CCCC2=C1C=NC=C2 M10172395P [1,0,0,1,0,0|1,0,0]=3 74 B12R2.1081 O=C1CCNC2=C1C=CC=C2 M10061767P [1,0,0,1,0,0|1,0,0]=3 75 B12R2.1081 O=C1CCOC2=CC=CN=C21 M10875023P [1,0,0,1,0,0|2,0,0]=4 76 B12R2.1081 O=C1COCC2=C1C=CC=C2 M10168044P [1,0,0,1,0,0|1,0,0]=3 77 B12R2.1081 O=C1NCCC2=C1C=CC=C2 M10028879P [1,0,0,1,0,0|1,0,0]=3 78 B12R2.1081 O=C1NCCC2=C1N=CC=C2 M10854246P [1,0,0,1,0,0|2,0,0]=4 79 B12R2.1081 OC1CCCC2=C1C=CC=C2 M11193696P [1,0,0,1,0,0|0,0,2]=4 80 B12R2.2028 O=C1CC(Br)C2=C1C=CC=C2 M10243903P [1,0,0,1,0,0|1,0,0]=3 81 B12R2.2028 O=C1NN(C)C2=C1C=CC=C2 M10025032P [1,0,0,1,0,0|2,0,0]=4 82 B12R2.2028 O=C1OC(Cl)C2=C1C=CC=C2 M10087510P [1,0,0,1,0,0|1,0,0]=3 83 B12R2.41 C12=CC=CC=C1CCCCN2 M10035007P [1,0,0,1,0,0|2,0,0]=4 84 B12R2.41 C12=CC=CC=C1CCCNC2 M10102516P [1,0,0,1,0,0|1,0,1]=4 85 B12R2.41 C12=CC=CC=C1CCCNC2 M10151219P [1,0,0,1,0,0|1,0,1]=4 86 B12R2.221 O=C1C2=CC=CN2C(C)CN1 M10120820P [0,0,0,1,1,0|2,0,0]=4 87 B14R2.67 CCCCC1=CC2=CC=CC=C2O1 M10061503P [0,0,0,1,0,1|1,0,1]=4 88 B14R2.21 OC1CC(C2=CC=CC=C2)OCC1 M10648546P [0,1,0,1,0,0|1,0,1]=4 89 B14R2.68 OC1COC(OC1)C2=CC=CC=C2 M10035113P [0,1,0,1,0,0|0,0,2]=4 90 B14R2.68 O[C@H]1CO[C@@H](C2=CC=CC=C2)OC1 M10060397P [0,1,0,1,0,0|0,0,2]=4 91 B14R2.8719 O=C1C2=CC=C(Cl)C=C2NCCC1 M10702806P [0,1,0,1,0,0|2,0,0]=4 92 B14R2.8719 O=C1CCCCC2=CC(N)=CC=C21 M10054801P [0,1,0,1,0,0|1,0,0]=3 93 B14R2.114 O=C(C1CCCC1)C2=CC=CC=C2 M10073706P [0,1,0,1,0,0|1,0,0]=3 94 B10R1.11 O=C(C1=CC=CO1)OCC M10030401P [1,0,0,0,1,0|1,0,0]=3 95 B10R1.11 O=C(C1=CC=CS1)CCCl M10243198P [1,0,0,0,1,0|2,0,0]=4 96 B10R1.11 O=C(C1=CN=CO1)OCC M10707454P [1,0,0,0,1,0|2,0,0]=4 97 B10R1.11 O=C(C1=NC=CN1)OCC M10220766P [1,0,0,0,1,0|2,0,0]=4 98 B10R1.11 O=C(C1=NC=CO1)OCC M10219050P [1,0,0,0,1,0|2,0,0]=4 99 B10R1.11 O=C(C1=NNC=C1)OCC M10082024P [1,0,0,0,1,0|2,0,0]=4 100 B14R1.156 O=C(OCC=C)\C=C\C1=CC=CC=C1 M10037303P [0,0,0,0,0,2|0,0,2]=4