0 B13R1.547 CN(C)C1=C(C=CC=C1)C(=O)NN PH009339 [0,0,0,0,0,0|2,0,0]=2 1 B13R1.547 COC(=O)C1=CC=CC=C1N(C)C PH011027 [0,0,0,0,0,0|0,0,0]=0 2 B12R1.77 CNC(=O)C1=CC=CC=C1CO S872261 [1,0,0,0,0,0|3,0,0]=4 3 B12R1.77 CNC(=O)C1=CC=CC=C1NC PH013025 [1,0,0,0,0,0|1,0,0]=2 4 B12R1.77 CNC(=S)C1=CC=CC=C1NC PH007472 [1,0,0,0,0,0|1,1,0]=3 5 B12R1.77 COC(=O)C1=C(C=CC=C1)C=O KOB0002 [1,0,0,0,0,0|2,0,0]=3 6 B12R1.77 COC(=O)C1=C(C=CC=C1)SC PH011017 [1,0,0,0,0,0|1,0,0]=2 7 B12R1.77 COC(=O)C1=CC=CC=C1C#N S445398 [1,0,0,0,0,0|2,0,0]=3 8 B12R1.77 COC(=O)C1=CC=CC=C1CN CDS002791 [1,0,0,0,0,0|2,0,0]=3 9 B12R1.77 COC1=CC=CC=C1C(=O)NN S550388 [1,0,0,0,0,0|3,0,0]=4 10 B12R1.261 CC(C)C1=CC=CC=C1C(=O)O CDS021442 [1,0,0,0,0,0|1,0,0]=2 11 B12R1.261 CN(C)C1=NC=CC=C1[N+](=O)[O-] ADE000426 [1,0,0,0,0,0|2,0,1]=4 12 B12R1.261 O=C(O)C1=CC=CC=C1B(O)O CDS004617 [1,0,0,0,0,0|3,0,0]=4 13 B12R1.261 O=C(O)C1=CC=CC=C1S(=O)O S986054 [1,0,0,0,0,0|3,0,0]=4 14 B14R1.623 CCOC(=O)C1=CC=CC=C1[N+](=O)[O-] S435007 [0,1,0,0,0,0|2,0,1]=4 15 B14R1.707 COC(=O)C1=CC(=CC=C1[N+](=O)[O-])C S914665 [0,1,0,0,0,0|2,0,1]=4 16 B14R1.707 COC(=O)C1=CC(=CC=C1[N+](=O)[O-])O PH002987 [0,1,0,0,0,0|2,0,1]=4 17 B14R1.745 COC(=O)C1=C(C=CC=C1)S(=O)(=O)C KOB0087 [0,1,0,0,0,0|2,0,0]=3 18 B14R1.746 COC(=O)C1=C(C=CC=C1)S(=O)CCl S12409 [0,1,0,0,0,0|2,0,0]=3 19 B14R1.746 COC(=O)C1=C(N=CC=C1)C(=O)OC S288039 [0,1,0,0,0,0|3,0,0]=4 20 B14R1.746 COC(=O)C1=CC=NC=C1C(=O)OC S877247 [0,1,0,0,0,0|3,0,0]=4 21 B14R1.1153 COC(=O)C1=CC=CC(=C1[N+](=O)[O-])C PH011164 [0,1,0,0,0,0|2,0,1]=4 22 B14R1.1164 COC(=O)C1=C(C=CC=C1F)B(O)O CDS021929 [0,1,0,0,0,0|3,0,0]=4 23 B14R2.1131 COC1=CC=C(C2=C1C=CC=C2)C S677035 [0,0,0,1,0,0|2,0,1]=4 24 B14R1.744 CCC(=O)C1=C(C=CC=C1)NC(=O)C S742821 [0,0,0,0,0,1|3,0,0]=4 25 B14R1.3302 CC(C)C1=C(C=CC=C1)NC(=O)CI R871303 [0,0,0,0,0,1|3,0,0]=4 26 B14R1.3302 COC(=O)CC1=C(C=CC=C1)[N+](=O)[O-] PH004629 [0,0,0,0,0,1|2,0,1]=4 27 B14R1.3302 COC(=O)NC1=C(C=CC=C1)[N+](=O)[O-] PH007967 [0,0,0,0,0,1|2,0,1]=4 28 B11R1.53 C=CC1=CC=CC=C1C(=O)O CDS020003 [2,0,0,0,0,0|1,0,1]=4 29 B11R1.53 CC(=O)C1=C(C=CC=C1)C#N CDS017334 [2,0,0,0,0,0|2,0,0]=4 30 B11R1.53 CC(C)C1=CC=CC=C1C=O CDS004427 [2,0,0,0,0,0|1,0,0]=3 31 B11R1.53 CNC1=C(C=CC=C1)C(=O)N CDS003164 [2,0,0,0,0,0|1,0,0]=3 32 B11R1.53 CNC1=C(C=CC=C1)C(=O)O PH010971 [2,0,0,0,0,0|0,0,0]=2 33 B11R1.53 CNC1=CC=CC=C1C(=O)O R462381 [2,0,0,0,0,0|0,0,0]=2 34 B11R1.53 COC1=CC=CC=C1C(=O)N S534935 [2,0,0,0,0,0|2,0,0]=4 35 B11R1.53 COC1=CC=CC=C1C(C)N CDS019753 [2,0,0,0,0,0|2,0,0]=4 36 B11R1.53 COC1=CC=CC=C1C(C)N R733547 [2,0,0,0,0,0|2,0,0]=4 37 B11R1.53 O=C(O)C1=CC=CC=C1CO PH003279 [2,0,0,0,0,0|2,0,0]=4 38 B11R1.222 CC1=C(C=CC=C1)C(=O)NN R435198 [2,0,0,0,0,0|2,0,0]=4 39 B11R1.222 CC1=C(C=CC=C1)C(=O)NN S618985 [2,0,0,0,0,0|2,0,0]=4 40 B11R1.222 CNC(=O)C1=C(C=CC=C1)N PH000108 [2,0,0,0,0,0|1,0,0]=3 41 B11R1.222 CNC(=O)C1=CC=CC=C1C PH005184 [2,0,0,0,0,0|1,0,0]=3 42 B11R1.222 CNC(=O)C1=CC=CC=C1S S662097 [2,0,0,0,0,0|2,0,0]=4 43 B11R1.222 CNC(=S)C1=C(C=CC=C1)N PH001535 [2,0,0,0,0,0|1,1,0]=4 44 B11R1.222 COC(=O)C1=C(C=NC=C1)O KOB0086 [2,0,0,0,0,0|2,0,0]=4 45 B11R1.222 COC(=O)C1=C(C=NN=C1)C PHB00238 [2,0,0,0,0,0|2,0,0]=4 46 B11R1.222 COC(=O)C1=CC=NC=C1N ANV00027 [2,0,0,0,0,0|1,0,0]=3 47 B11R1.222 COC(=O)C1=CN=CC=C1N PHB00050 [2,0,0,0,0,0|1,0,0]=3 48 B11R1.222 COC(=O)C1=NC=CC=C1O CDS005462 [2,0,0,0,0,0|2,0,0]=4 49 B11R1.222 NC1=C(C=CC=C1)C(=O)NO PH006839 [2,0,0,0,0,0|2,0,0]=4 50 B13R1.89 COC1=C(C=CC=C1)C(=O)N(C)C EME00399 [1,1,0,0,0,0|2,0,0]=4 51 B13R1.89 COC1=CC=CC=C1C(=O)C(C)C S108707 [1,1,0,0,0,0|2,0,0]=4 52 B13R1.107 COC(=O)C1=C(C(=CC=C1)C)OC PH011141 [1,1,0,0,0,0|1,0,0]=3 53 B13R1.464 CCOC(=O)C1=C(C=CC=C1)OC CDS001205 [1,1,0,0,0,0|1,0,0]=3 54 B13R1.2065 COC(=O)C1=CC=C(C=C1OC)F VBP00106 [1,1,0,0,0,0|1,0,0]=3 55 B13R1.2065 COC(=O)C1=NC=C(C=C1OC)Br ADE000636 [1,1,0,0,0,0|2,0,0]=4 56 B13R1.2209 COC(=O)C1=C(N=CC(=C1)Br)OC VBP00034 [1,1,0,0,0,0|2,0,0]=4 57 B13R1.2209 COC(=O)C1=C(N=CC(=C1)Cl)OC PH005150 [1,1,0,0,0,0|2,0,0]=4 58 B13R1.2209 COC(=O)C1=C(N=CC(=C1)N)OC PH000720 [1,1,0,0,0,0|2,0,0]=4 59 B13R1.2209 COC(=O)C1=CC(=CC=C1OC)N PH011320 [1,1,0,0,0,0|1,0,0]=3 60 B13R1.165 CC(=O)C1=CC(=CC=C1S(=O)C)C S707120 [1,1,0,0,0,0|2,0,0]=4 61 B13R1.165 CC(C)C1=CC(=CC=C1N(C)C)O S837458 [1,1,0,0,0,0|1,0,1]=4 62 B13R1.165 CC(C)C1=CC=C(C=C1N(C)C)O S818860 [1,1,0,0,0,0|1,0,1]=4 63 B13R1.349 CC(C)C1=CC=CC=C1P(=O)(O)O S915777 [1,1,0,0,0,0|2,0,0]=4 64 B15R1.810 CCOC(=O)C1=CC=CC=C1NC(=O)C R591637 [0,1,0,0,0,1|2,0,0]=4 65 B15R1.925 COC(=O)C1=CC(=CC=C1NC(=O)C)I L168041 [0,1,0,0,0,1|2,0,0]=4 66 B15R1.925 COC(=O)C1=CC(=CC=C1OC(=O)C)Cl PH000782 [0,1,0,0,0,1|2,0,0]=4 67 B15R1.3847 CNC(=O)NC1=C(C=CC=C1)C(=O)OC PH007951 [0,1,0,0,0,1|2,0,0]=4 68 B15R1.3847 COC(=O)C1=C(C=CC=C1)NC(=O)CBr R818046 [0,1,0,0,0,1|2,0,0]=4 69 B15R1.3847 COC(=O)C1=C(C=CC=C1)NC(=O)CI L318973 [0,1,0,0,0,1|2,0,0]=4 70 B15R1.3847 COC(=O)C1=CC=CC=C1NC(=O)CCl S376604 [0,1,0,0,0,1|2,0,0]=4 71 B15R1.11372 COC(=O)C1=CC=CC=C1NS(=O)(=O)C PH010372 [0,1,0,0,0,1|2,0,0]=4 72 B15R1.811 CCNC(=O)C1=CC=CC=C1C(C)(C)C PH017225 [0,2,0,0,0,0|2,0,0]=4 73 B15R1.812 CCNC(=O)C1=C(C=CC=C1)C(=O)OC S871672 [0,2,0,0,0,0|2,0,0]=4 74 B15R1.38521 COC(=O)C1=C(C=C(C=C1)N)C(=O)OC S744867 [0,2,0,0,0,0|2,0,0]=4 75 B13R1.15 COC(=O)/C=C/C1=CC(=CC=C1)C EME00166 [0,0,1,1,0,0|1,0,1]=4 76 B13R2.371 CN1CCC(=O)C2=CC=CC=C12 PH003691 [1,0,0,1,0,0|1,0,0]=3 77 B13R2.582 CSC1=CC=CC2=C1C(=O)CC2 T285420 [1,0,0,1,0,0|2,0,0]=4 78 B13R2.5252 O=C1CCCSC2=C1C=CC=C2 S761877 [1,0,0,1,0,0|2,0,0]=4 79 B13R2.5252 O=C1NCCCC2=CC=CC=C12 CDS005171 [1,0,0,1,0,0|2,0,0]=4 80 B13R2.5252 O=C1NCCSC2=C1C=CC=C2 S682403 [1,0,0,1,0,0|2,0,0]=4 81 B13R2.12159 CC1(CC(=O)C2=CC=CC=C12)C CDS012430 [1,0,0,1,0,0|1,0,0]=3 82 B15R2.19309 COC(=O)C1=CC=CC2=CN(N=C12)C SYX00171 [0,0,0,1,0,1|0,0,1]=3 83 B15R2.19309 COC(=O)C1=CC=CC2=NN(C=C12)C SYX00168 [0,0,0,1,0,1|1,0,0]=3 84 B15R2.23388 COC(=O)C1=CN(C2=C1C=CC=C2)C PH010691 [0,0,0,1,0,1|0,0,1]=3 85 B15R2.7340 CN1C(=O)CNC(=O)C2=CC=CC=C12 PH010463 [0,1,0,1,0,0|1,0,1]=4 86 B15R2.42587 CN1CCNC(=O)C2=C1C=CC(=C2)Cl PH009228 [0,1,0,1,0,0|1,0,0]=3 87 B15R2.9032 CN1C(=O)C2=C(C=CC=C2)N(C1=O)C S512702 [0,1,0,1,0,0|1,0,1]=4 88 B15R2.9032 P1(=O)N(C(=O)C2=C(N1C)C=CC=C2)C S760056 [0,1,0,1,0,0|2,0,0]=4 89 B15R2.19310 COC(=O)C1=C2C(=CC=C1)C=NN2C SYX00167 [0,1,0,1,0,0|0,0,1]=3 90 B15R2.21211 COC1=CC(=[N+](C2=C1C=CC=C2)C)C S873101 [0,1,0,1,0,0|1,0,1]=4 91 B11R1.59 COC(=O)C1=C(C=CO1)OC T266485 [1,0,0,0,1,0|2,0,0]=4 92 B13R1.91 CCC(=O)NC1=C(C=CC=C1)OC PH009614 [1,0,0,0,0,1|2,0,0]=4 93 B13R1.91 CCC1=C(C=CC=C1)NC(=O)OC S650633 [1,0,0,0,0,1|1,0,0]=3 94 B13R1.91 CCC1=CC=CC=C1NC(=O)NC S652709 [1,0,0,0,0,1|2,0,0]=4 95 B13R1.91 CNC(=O)NC1=CC=CC=C1OC S633925 [1,0,0,0,0,1|2,0,0]=4 96 B13R1.91 CNC(=O)OC1=C(C=CC=C1)OC PH009207 [1,0,0,0,0,1|2,0,0]=4 97 B13R1.91 COC(=O)CC1=CC=CC=C1CBr PH003542 [1,0,0,0,0,1|2,0,0]=4 98 B13R1.91 COC(=O)CC1=CC=CC=C1OC PH011317 [1,0,0,0,0,1|1,0,0]=3 99 B13R1.91 COC(=O)NC1=C(C=CC=C1)OC S638536 [1,0,0,0,0,1|1,0,0]=3 100 B13R1.543 COC(=O)C1=CC=CC(=C1)N(C)C PH011128 [0,0,0,0,1,1|0,0,0]=2 101 B15R1.1108 COC(=O)COC1=C(C=CC=C1)C(=O)C PH010754 [0,0,0,0,0,2|2,0,0]=4