0 B11R1.159 CC(=O)C1=CC=CC(=C1Cl)Cl CDS003602 [0,0,0,0,0,0|3,0,0]=3 1 B11R1.159 CC(=O)C1=CC=CC(=C1N)O CDS000114 [0,0,0,0,0,0|3,0,0]=3 2 B11R1.159 CC1=C(C=CC=C1B(O)O)Cl CDS006288 [0,0,0,0,0,0|3,0,1]=4 3 B11R1.159 CC1=C(C=CC=C1C(=O)O)O PH005167 [0,0,0,0,0,0|2,0,0]=2 4 B11R1.159 CC1=C(C=CC=C1N)C(=O)N TMT00436 [0,0,0,0,0,0|2,0,0]=2 5 B11R1.159 CC1=CC=CC(=C1C)C(=O)Cl CDS001566 [0,0,0,0,0,0|3,0,0]=3 6 B11R1.159 CC1=CC=CC(=C1C)C(=O)N PH011109 [0,0,0,0,0,0|3,0,0]=3 7 B11R1.159 CC1=CC=CC(=C1Cl)C(=O)O CDS000445 [0,0,0,0,0,0|2,0,0]=2 8 B11R1.159 CC1=[N+](C(=CC=C1)C(=O)O)[O-] PH008188 [0,0,0,0,0,0|2,0,1]=3 9 B11R1.159 CN1C=CC=C(C1=O)C(=O)O CDS019650 [0,0,0,0,0,0|2,0,1]=3 10 B11R1.159 NC1=C(C(=CC=C1)[N+](=O)[O-])Cl CDS020839 [0,0,0,0,0,0|2,0,1]=3 11 B11R1.159 NC1=C(C=CC=C1Br)C(=O)O CDS004818 [0,0,0,0,0,0|2,0,0]=2 12 B11R1.159 NC1=C(C=CC=C1F)C(=O)O CDS000074 [0,0,0,0,0,0|2,0,0]=2 13 B11R1.159 NC1=C(C=CC=C1O)C(=O)O CDS000116 [0,0,0,0,0,0|2,0,0]=2 14 B11R1.159 O=C(Cl)C1=CC=CC(=C1Cl)Cl CDS001447 [0,0,0,0,0,0|3,0,0]=3 15 B11R1.159 O=C(O)C1=C(C(=NC=C1)Br)F CDS021224 [0,0,0,0,0,0|3,0,0]=3 16 B11R1.159 O=C(O)C1=C(C(=NC=C1)Br)I ADE000327 [0,0,0,0,0,0|3,0,0]=3 17 B11R1.159 O=C(O)C1=C(C(=NC=C1)Cl)O PH015440 [0,0,0,0,0,0|2,0,0]=2 18 B11R1.159 O=C(O)C1=CC=CC(=C1Br)F CDS002241 [0,0,0,0,0,0|2,0,0]=2 19 B11R1.159 O=C(O)C1=NC=NC(=C1Cl)Cl CDS021401 [0,0,0,0,0,0|4,0,0]=4 20 B11R1.159 O=[N+]([O-])C1=C(C(=CC=C1)Cl)O S577219 [0,0,0,0,0,0|2,0,1]=3 21 B11R1.159 O=[N+]([O-])C1=C(C(=CC=C1)O)O PH000226 [0,0,0,0,0,0|2,0,1]=3 22 B11R1.159 O=[N+]([O-])C1=C(C(=CN=C1)Br)O ADE000723 [0,0,0,0,0,0|3,0,1]=4 23 B11R1.159 O=[N+]([O-])C1=C(C(=CN=C1)Cl)O ADE000441 [0,0,0,0,0,0|3,0,1]=4 24 B11R1.159 O=[N+]([O-])C1=C(C(=CN=C1)I)O ADE000440 [0,0,0,0,0,0|3,0,1]=4 25 B11R1.159 OB(O)C1=CC=CC(=C1Cl)F CDS011895 [0,0,0,0,0,0|3,0,1]=4 26 B11R1.159 OB(O)C1=CC=CC(=C1F)O CDS022372 [0,0,0,0,0,0|3,0,1]=4 27 B10R1.2 CC1=C(C=CC=C1CO)Cl CDS023048 [1,0,0,0,0,0|2,0,1]=4 28 B10R1.2 COC1=C(C(=CC=C1)C)O L167932 [1,0,0,0,0,0|3,0,0]=4 29 B10R1.2 O=CC1=C(C(=CC=C1)O)Br CDS004521 [1,0,0,0,0,0|2,0,0]=3 30 B10R1.2 O=CC1=CC=CC(=C1F)Br CDS017326 [1,0,0,0,0,0|2,0,0]=3 31 B10R1.2 O=CC1=CC=CC(=C1F)O PH015405 [1,0,0,0,0,0|2,0,0]=3 32 B10R1.2 OCC1=C(C(=CC=C1)Cl)F CDS021698 [1,0,0,0,0,0|2,0,1]=4 33 B10R1.2 OCC1=CC=CC(=C1F)Br CDS016758 [1,0,0,0,0,0|2,0,1]=4 34 B10R1.61 C=C(C)C1=C(C=CC=C1)Cl PH015499 [1,0,0,0,0,0|3,0,0]=4 35 B10R1.61 CC(O)C1=CC=CC=C1Br S412627 [1,0,0,0,0,0|2,0,1]=4 36 B10R1.61 CC1=C(C=CC=C1)C(=S)N PH010821 [1,0,0,0,0,0|2,1,0]=4 37 B10R1.61 CC1=C(C=CC=N1)C(=O)N PH011108 [1,0,0,0,0,0|3,0,0]=4 38 B10R1.61 CC1=C(C=NC=C1)C(=O)O CDS013547 [1,0,0,0,0,0|2,0,0]=3 39 B10R1.61 CC1=CC=CC=C1C(=N)N CDS008540 [1,0,0,0,0,0|3,0,0]=4 40 B10R1.61 CC1=NC=NC=C1C(=O)O CBR00009 [1,0,0,0,0,0|3,0,0]=4 41 B10R1.61 CS(=O)C1=CC=CC=C1O CDS005411 [1,0,0,0,0,0|2,0,0]=3 42 B10R1.61 C[C@@H](N)C1=CC=CC=C1O CDS019933 [1,0,0,0,0,0|2,0,1]=4 43 B10R1.61 N=C(N)C1=CC=CC=C1Cl PH000434 [1,0,0,0,0,0|3,0,0]=4 44 B10R1.61 N=C(N)C1=CC=CC=C1F PH010594 [1,0,0,0,0,0|3,0,0]=4 45 B10R1.61 NC1=CC=CN=C1C(=O)O CDS003125 [1,0,0,0,0,0|2,0,0]=3 46 B10R1.61 NC1=NC=NC=C1C(=O)O CDS007566 [1,0,0,0,0,0|3,0,0]=4 47 B10R1.61 O=C(Cl)C1=C(C=NC=C1)Cl PH016871 [1,0,0,0,0,0|3,0,0]=4 48 B10R1.61 O=C(O)C1=CC=CC=C1O R156981 [1,0,0,0,0,0|0,0,0]=1 49 B10R1.61 O=C(O)C1=CC=CC=C1O S693014 [1,0,0,0,0,0|0,0,0]=1 50 B10R1.61 O=C(O)C1=CC=NC=C1I CDS008728 [1,0,0,0,0,0|2,0,0]=3 51 B10R1.61 O=C(O)C1=CC=NC=C1O CDS013887 [1,0,0,0,0,0|1,0,0]=2 52 B10R1.61 O=C(O)C1=NC=CN=C1Cl PH009862 [1,0,0,0,0,0|3,0,0]=4 53 B10R1.61 O=C([O-])C1=C(C=CC=C1)O S171824 [1,0,0,0,0,0|0,0,1]=2 54 B10R1.61 O=C([O-])C1=CC=CC=[N+]1[O-] S290874 [1,0,0,0,0,0|1,0,2]=4 55 B10R1.61 O=[N+]([O-])C1=C(C=CC=C1)S PH000267 [1,0,0,0,0,0|1,1,1]=4 56 B10R1.61 O=[N+]([O-])C1=CC=CC=C1[O-] S682810 [1,0,0,0,0,0|1,0,2]=4 57 B10R1.61 OB(O)C1=CC=CC=C1O CDS000901 [1,0,0,0,0,0|1,0,1]=3 58 B10R1.61 OC1=C(C=CC=C1)C(=S)S R465135 [1,0,0,0,0,0|0,2,0]=3 59 B10R1.113 C=C(C)C1=CC(=CC=C1)C PH015479 [1,0,0,0,0,0|3,0,0]=4 60 B10R1.113 CC(=O)C1=CC=CC(=N1)C CDS003228 [1,0,0,0,0,0|3,0,0]=4 61 B10R1.113 CC(=O)C1=C[N+](=CC=C1)C S303313 [1,0,0,0,0,0|3,0,0]=4 62 B10R1.113 CC(C)C1=CC(=CC=C1)N CDS000639 [1,0,0,0,0,0|2,0,1]=4 63 B10R1.113 CC(O)C1=CC=CC(=N1)N PH018818 [1,0,0,0,0,0|2,0,1]=4 64 B10R1.113 CC1=CC=CC(=C1)C(=S)N PH010828 [1,0,0,0,0,0|2,1,0]=4 65 B10R1.113 CC1=NC(=CC=N1)C(=O)O CBR01666 [1,0,0,0,0,0|3,0,0]=4 66 B10R1.113 CN(C)C1=CC=CC(=C1)N OTV000176 [1,0,0,0,0,0|3,0,0]=4 67 B10R1.113 C[N+]1=CC(=CC=C1)C(=O)O L169226 [1,0,0,0,0,0|2,0,0]=3 68 B10R1.113 C[N+]1=CC(=CC=C1)C(=O)O S414255 [1,0,0,0,0,0|2,0,0]=3 69 B10R1.113 C[N+]1=CC=CC(=C1)C(=O)N S626821 [1,0,0,0,0,0|3,0,0]=4 70 B10R1.113 N=C(N)C1=CC=CC(=C1)O PH015280 [1,0,0,0,0,0|3,0,0]=4 71 B10R1.113 NC(=O)C1=CC(=NC=C1)Br ADE000237 [1,0,0,0,0,0|3,0,0]=4 72 B10R1.113 NC(=O)C1=CC(=NC=C1)N ADE000162 [1,0,0,0,0,0|2,0,0]=3 73 B10R1.113 NC(=O)C1=CC=CC(=C1)Br TMT00344 [1,0,0,0,0,0|2,0,0]=3 74 B10R1.113 NC(=O)C1=CC=CC(=C1)Cl CDS003328 [1,0,0,0,0,0|2,0,0]=3 75 B10R1.113 NC(=O)C1=CC=CC(=N1)Cl MNO000062 [1,0,0,0,0,0|3,0,0]=4 76 B10R1.113 NC(=O)C1=NC=CC(=C1)Br CDS022078 [1,0,0,0,0,0|3,0,0]=4 77 B10R1.113 NC(=O)C1=NC=CC(=C1)Cl ADE000335 [1,0,0,0,0,0|3,0,0]=4 78 B10R1.113 NC1=CC(=CC=C1)C(F)F MNO000180 [1,0,0,0,0,0|2,0,1]=4 79 B10R1.113 NC1=CC(=CC=C1)[N+](=O)[O-] R462284 [1,0,0,0,0,0|1,0,1]=3 80 B10R1.113 NC1=CC(=NC=C1)C(=O)O PHB00041 [1,0,0,0,0,0|1,0,0]=2 81 B10R1.113 NC1=CC=NC(=C1)C(=O)O CDS007808 [1,0,0,0,0,0|1,0,0]=2 82 B10R1.113 NC1=NC=CC(=C1)C(=O)O ADE000133 [1,0,0,0,0,0|1,0,0]=2 83 B10R1.113 O=C(Cl)C1=CC=CC(=C1)I CDS001158 [1,0,0,0,0,0|2,0,0]=3 84 B10R1.113 O=C(O)C1=CC(=NC=C1)O CDS003015 [1,0,0,0,0,0|2,0,0]=3 85 B10R1.113 O=C(O)C1=CC(=NC=N1)O S362735 [1,0,0,0,0,0|3,0,0]=4 86 B10R1.113 O=C(O)C1=C[N+](=CC=N1)[O-] PH009754 [1,0,0,0,0,0|3,0,0]=4 87 B10R1.113 O=C(O)C1=NC(=CC=C1)I ADE000333 [1,0,0,0,0,0|2,0,0]=3 88 B10R1.113 O=C(O)C1=NC=CC(=C1)Cl ADE000290 [1,0,0,0,0,0|2,0,0]=3 89 B10R1.113 O=C(O)C1=NC=CC(=C1)Cl CDS000043 [1,0,0,0,0,0|2,0,0]=3 90 B10R1.113 O=C(O)C1=NC=CC(=C1)I PHB00300 [1,0,0,0,0,0|2,0,0]=3 91 B10R1.113 O=C(O)C1=NC=CC(=C1)O CDS005228 [1,0,0,0,0,0|2,0,0]=3 92 B10R1.113 O=C([O-])C1=NC=CC(=C1)I ADE000263 [1,0,0,0,0,0|2,0,1]=4 93 B10R1.113 O=C1C=C(C=NN1)C(=O)O CDS022708 [1,0,0,0,0,0|3,0,0]=4 94 B10R1.113 O=C1C=CC=C(O1)C(=O)O CDS020731 [1,0,0,0,0,0|2,0,0]=3 95 B12R1.24 CCC(=O)C1=CC=CC(=C1O)C PH003571 [0,1,0,0,0,0|2,0,0]=3 96 B12R1.24 COC(=O)C1=C(C(=CC=C1)C)N CDS022209 [0,1,0,0,0,0|2,0,0]=3 97 B12R1.24 COC(=O)C1=CC=CC(=C1C)Cl S312320 [0,1,0,0,0,0|2,0,0]=3 98 B12R1.24 COC(=O)C1=CC=CC(=C1N)F CDS023662 [0,1,0,0,0,0|2,0,0]=3 99 B12R1.24 COC(=O)C1=CC=CC(=C1N)N CDS019676 [0,1,0,0,0,0|1,0,0]=2 100 B12R1.24 COC(=O)C1=CC=CC(=C1O)C S378143 [0,1,0,0,0,0|1,0,0]=2 101 B12R1.24 COC(=O)C1=CC=CC(=C1O)O PH011302 [0,1,0,0,0,0|1,0,0]=2 102 B12R1.24 O=C(CBr)C1=CC=CC(=C1F)F PH014660 [0,1,0,0,0,0|3,0,0]=4 103 B12R1.87 COC1=C(C=CC=C1B(O)O)C CDS022393 [0,1,0,0,0,0|2,0,1]=4 104 B12R1.87 COC1=C(C=CC=C1B(O)O)F CDS006453 [0,1,0,0,0,0|2,0,1]=4 105 B12R1.87 COC1=C(C=CC=C1C(=O)O)F CDS011471 [0,1,0,0,0,0|1,0,0]=2 106 B12R1.87 COC1=C(C=CC=C1Cl)[N+](=O)[O-] S461369 [0,1,0,0,0,0|2,0,1]=4 107 B12R1.228 CC1=C(C(=CC=C1)P(=O)(O)O)C S915785 [0,1,0,0,0,0|3,0,0]=4 108 B12R1.228 CC1=CC=CC(=C1C)S(=O)(=O)O PH014377 [0,1,0,0,0,0|3,0,0]=4 109 B12R1.228 O=S(=O)(O)C1=C(C(=CC=C1)Cl)Cl PH014378 [0,1,0,0,0,0|3,0,0]=4 110 B12R1.440 COC1=C(C(=CC=C1)C(=O)O)C CDS014094 [0,1,0,0,0,0|2,0,0]=3 111 B12R1.440 COC1=CC=CC(=C1O)B(O)O CDS006533 [0,1,0,0,0,0|2,0,1]=4 112 B12R1.440 N=CC1=C(C(=CC=C1)C(=O)O)O S172464 [0,1,0,0,0,0|0,0,1]=2 113 B12R1.511 CC(=O)C1=CC(=CC(=C1O)C)C IDF00002 [0,1,0,0,0,0|2,0,0]=3 114 B12R1.511 CC1=CC(=C(C(=C1)Br)O)[N+](=O)[O-] PH011662 [0,1,0,0,0,0|2,0,1]=4 115 B12R1.511 CC1=CC(=C(C(=C1)C(=O)O)O)Br CDS023505 [0,1,0,0,0,0|1,0,0]=2 116 B12R1.511 CC1=CC(=C(C(=C1)C(=O)O)O)C R179574 [0,1,0,0,0,0|1,0,0]=2 117 B12R1.511 CC1=CC(=C(C(=C1)Cl)O)C(=O)O PH008020 [0,1,0,0,0,0|1,0,0]=2 118 B12R1.511 CC1=CC(=C(C(=C1)F)O)[N+](=O)[O-] PH009203 [0,1,0,0,0,0|2,0,1]=4 119 B12R1.511 CC1=CC(=C(C(=C1)I)O)[N+](=O)[O-] PH011658 [0,1,0,0,0,0|2,0,1]=4 120 B12R1.511 NC(=O)C1=CC(=CC(=C1O)Br)Br R161454 [0,1,0,0,0,0|2,0,0]=3 121 B12R1.511 NC1=C(C(=CC(=C1)Cl)C(=O)[O-])Cl S434795 [0,1,0,0,0,0|1,0,1]=3 122 B12R1.511 O=C(O)C1=CC(=CC(=C1F)F)F CDS002688 [0,1,0,0,0,0|2,0,0]=3 123 B12R1.511 O=C(O)C1=CC(=CC(=C1O)F)F CDS022226 [0,1,0,0,0,0|1,0,0]=2 124 B12R1.511 O=[N+]([O-])C1=C(C(=CC(=C1)Br)Br)O S415758 [0,1,0,0,0,0|2,0,1]=4 125 B12R1.893 CC1=C(C(=CC=C1C(=O)O)F)Cl PH017348 [0,1,0,0,0,0|2,0,0]=3 126 B12R1.893 CC1=C(C(=CC=C1O)C(=O)O)O S947814 [0,1,0,0,0,0|1,0,0]=2 127 B12R1.893 CC1=C(C(=CC=C1O)[N+](=O)[O-])O S861006 [0,1,0,0,0,0|2,0,1]=4 128 B12R1.893 CC1=C(C=CC(=C1N)C(=O)O)Cl T276375 [0,1,0,0,0,0|2,0,0]=3 129 B12R1.893 CC1=CC=C(C(=O)N1C)C(=O)O CDS002379 [0,1,0,0,0,0|2,0,1]=4 130 B12R1.893 NC1=C(C(=CC=C1F)[N+](=O)[O-])F PH002889 [0,1,0,0,0,0|2,0,1]=4 131 B12R1.893 O=C(Cl)C1=C(C(=C(C=C1)F)F)F T341576 [0,1,0,0,0,0|3,0,0]=4 132 B12R1.893 O=C(O)C1=CC=C(C(=C1Cl)F)Cl MNO000056 [0,1,0,0,0,0|2,0,0]=3 133 B12R1.893 O=C(O)C1=CC=C(C(=C1F)Cl)F CDS001173 [0,1,0,0,0,0|2,0,0]=3 134 B12R1.893 O=C(O)C1=CC=C(C(=C1F)F)O CDS008686 [0,1,0,0,0,0|2,0,0]=3 135 B12R1.893 O=[N+]([O-])C1=C(C(=C(C=C1)Cl)Cl)O PH000483 [0,1,0,0,0,0|2,0,1]=4 136 B12R1.894 CC(=O)C1=C(C(=CC=C1F)Cl)F PH015556 [0,1,0,0,0,0|3,0,0]=4 137 B12R1.894 CC(=O)C1=C(C=CC(=C1O)C)O S81532 [0,1,0,0,0,0|2,0,0]=3 138 B12R1.894 CC1=C(C(=C(C=C1)Cl)C(=O)O)Cl S656658 [0,1,0,0,0,0|2,0,0]=3 139 B12R1.894 CC1=C(C(=C(C=C1)Cl)O)C(=O)O PH008017 [0,1,0,0,0,0|1,0,0]=2 140 B12R1.894 CC1=C(C(=C(C=C1)N)C(=O)O)Br TMT00142 [0,1,0,0,0,0|2,0,0]=3 141 B12R1.894 CC1=CC=C(C(=C1I)C(=O)O)I L511919 [0,1,0,0,0,0|2,0,0]=3 142 B12R1.894 NC(=O)C1=C(C(=CC=C1F)F)F T340596 [0,1,0,0,0,0|3,0,0]=4 143 B12R1.894 NC1=C(C(=CC=C1Cl)Cl)C(=O)O S17397 [0,1,0,0,0,0|2,0,0]=3 144 B12R1.894 O=C(O)C1=C(C(=CC=C1Cl)Cl)Cl R169676 [0,1,0,0,0,0|2,0,0]=3 145 B12R1.894 O=C(O)C1=C(C=CC(=C1O)Br)O PH014538 [0,1,0,0,0,0|1,0,0]=2 146 B12R1.894 O=C(O)C1=C(C=CC(=C1O)F)F CDS022676 [0,1,0,0,0,0|1,0,0]=2 147 B10R0.55 COC(=O)/C=C\C=C/C(=O)O T278475 [0,0,1,0,0,0|3,0,0]=4 148 B12R2.196 NC1=NOC2=C(C=CC=C12)F CDS023613 [0,0,0,1,0,0|3,0,0]=4 149 B12R2.196 O=C1CCC2=C(C=CC=C12)Cl JRD0942 [0,0,0,1,0,0|3,0,0]=4 150 B10R1.194 CC1=CC=C(N1C)C(=O)O CBR01594 [0,0,0,0,1,0|3,0,0]=4 151 B12R1.224 CC(=O)NC1=C(C(=CN=C1)I)O ADE000683 [0,0,0,0,0,1|3,0,0]=4 152 B12R1.224 CC(=O)NC1=C(C(=NC=C1)I)O ADE000680 [0,0,0,0,0,1|3,0,0]=4 153 B12R1.224 CC(=O)NC1=CC=CC(=C1C)Br R647888 [0,0,0,0,0,1|3,0,0]=4 154 B12R1.224 CC1=C(C(=CC=C1)NC(=O)N)C S536148 [0,0,0,0,0,1|3,0,0]=4 155 B12R1.224 CC1=CC=CN(C1=O)CC(=O)O OTV000690 [0,0,0,0,0,1|2,0,1]=4 156 B12R1.224 NC(=O)NC1=CC=CC(=C1Cl)Cl S599328 [0,0,0,0,0,1|3,0,0]=4 157 B12R1.224 NC1=CC=CN(C1=O)CC(=O)O PH018006 [0,0,0,0,0,1|1,0,1]=3 158 B9R0.2 C/C=C/C=C/C=C/C(=O)O S439819 [1,0,1,0,0,0|1,0,0]=3 159 B9R1.2 C(=O)C1=CC=CC(=N1)F CDS021920 [2,0,0,0,0,0|2,0,0]=4 160 B9R1.2 CC1=CC(=CC=C1)[IH2]=O T330566 [2,0,0,0,0,0|2,0,0]=4 161 B9R1.2 CC1=CN=CC(=C1)C=O CDS015706 [2,0,0,0,0,0|2,0,0]=4 162 B9R1.2 CNC1=CC(=CC=C1)N S604097 [2,0,0,0,0,0|2,0,0]=4 163 B9R1.2 COC1=CC=CC(=C1)N CDS000467 [2,0,0,0,0,0|2,0,0]=4 164 B9R1.2 N#CC1=CC=CC(=C1)N S679151 [2,0,0,0,0,0|1,0,1]=4 165 B9R1.2 O=CC1=CC(=CN=C1)Cl ADE000371 [2,0,0,0,0,0|2,0,0]=4 166 B9R1.2 O=CC1=CC(=CN=C1)I ADE000370 [2,0,0,0,0,0|2,0,0]=4 167 B9R1.2 O=CC1=CC=NC(=C1)O CDS008008 [2,0,0,0,0,0|2,0,0]=4 168 B9R1.3 CC1=C(C=CC=C1O)Cl CDS003050 [2,0,0,0,0,0|2,0,0]=4 169 B9R1.3 NC1=C(C(=CN=C1)Br)O ADE000768 [2,0,0,0,0,0|2,0,0]=4 170 B9R1.3 NC1=C(C(=NC=C1)I)O ADE000631 [2,0,0,0,0,0|2,0,0]=4 171 B9R1.3 NC1=C(C=CC=C1I)O CDS007998 [2,0,0,0,0,0|2,0,0]=4 172 B9R1.3 NC1=C(C=CC=C1O)O CDS003448 [2,0,0,0,0,0|2,0,0]=4 173 B9R1.3 NC1=C(C=CC=C1O)O PH009922 [2,0,0,0,0,0|2,0,0]=4 174 B9R1.3 NC1=CC=CC(=C1Br)Cl CDS023345 [2,0,0,0,0,0|2,0,0]=4 175 B9R1.3 NC1=CC=CC(=C1Br)F CDS004255 [2,0,0,0,0,0|2,0,0]=4 176 B9R1.3 NC1=CC=CC(=C1F)Br CDS023142 [2,0,0,0,0,0|2,0,0]=4 177 B9R1.3 NC1=CC=CC(=C1N)Br CDS020072 [2,0,0,0,0,0|2,0,0]=4 178 B9R1.3 NC1=CC=CC(=C1N)F CDS011409 [2,0,0,0,0,0|2,0,0]=4 179 B9R1.3 NC1=CC=CC(=C1N)N S915041 [2,0,0,0,0,0|2,0,0]=4 180 B9R1.3 NC1=CC=CC(=C1O)Br CDS020010 [2,0,0,0,0,0|1,0,0]=3 181 B9R1.3 NC1=CC=CC(=C1O)Cl TMT00393 [2,0,0,0,0,0|1,0,0]=3 182 B9R1.3 OC1=C(C(=CC=C1)Cl)F CDS003101 [2,0,0,0,0,0|2,0,0]=4 183 B9R1.15 C(=O)C1=C(C=CC=C1)[O-] S17079 [2,0,0,0,0,0|0,0,1]=3 184 B9R1.15 CC1=C(C=CC=C1)[IH2]=O T330531 [2,0,0,0,0,0|2,0,0]=4 185 B9R1.15 CC1=CN=CC=C1C=O CDS010214 [2,0,0,0,0,0|2,0,0]=4 186 B9R1.15 NC1=C(C=NC=C1)C=O ADE000099 [2,0,0,0,0,0|2,0,0]=4 187 B9R1.15 NC1=C(N=CC=C1)C=O CDS022545 [2,0,0,0,0,0|2,0,0]=4 188 B9R1.15 NC1=CN=CC=C1C=O ADE000254 [2,0,0,0,0,0|2,0,0]=4 189 B9R1.15 NCC1=C(C=CC=C1)O CDS008020 [2,0,0,0,0,0|1,0,1]=4 190 B9R1.15 O=CC1=NC=CC=C1Br CDS005333 [2,0,0,0,0,0|2,0,0]=4 191 B9R1.15 OCC1=CC=CC=N1O S459240 [2,0,0,0,0,0|1,0,1]=4 192 B9R1.15 OCC1=NC=CC=C1O R578177 [2,0,0,0,0,0|1,0,1]=4 193 B9R1.6 O=C(Cl)C1=CC=CN=C1 TMT00021 [2,0,0,0,0,0|2,0,0]=4 194 B9R1.6 O=C(Cl)C1=NC=CC=C1 CDS000333 [2,0,0,0,0,0|2,0,0]=4 195 B9R1.6 O=C(O)C1=CC=CC=N1 S172049 [2,0,0,0,0,0|1,0,0]=3 196 B9R1.6 O=C(O)C1=CC=CC=N1 S488666 [2,0,0,0,0,0|1,0,0]=3 197 B9R1.6 O=C(O)C1=CN=CN=C1 CDS003995 [2,0,0,0,0,0|2,0,0]=4 198 B9R1.6 O=C(O)C1C=CCC=C1 T167908 [2,0,0,0,0,0|0,0,2]=4 199 B9R1.6 O=C([O-])C1=CC=CC=C1 S518174 [2,0,0,0,0,0|0,0,1]=3 200 B9R1.6 O=S(O)C1=CC=CC=C1 S812617 [2,0,0,0,0,0|1,0,0]=3 201 B11R1.8 CC1=CC(=C(C(=C1)C=O)O)C CDS009678 [1,1,0,0,0,0|1,0,0]=3 202 B11R1.8 OCC1=CC(=CC(=C1O)Cl)Cl S548502 [1,1,0,0,0,0|1,0,1]=4 203 B11R1.13 CC1=C(C(=CC=C1)NC=O)C PH010206 [1,1,0,0,0,0|2,0,0]=4 204 B11R1.13 CC1=C(C=CC=C1Cl)NC=O S576794 [1,1,0,0,0,0|2,0,0]=4 205 B11R1.13 O=CNC1=C(C(=CC=C1)Cl)Cl S623296 [1,1,0,0,0,0|2,0,0]=4 206 B11R1.72 CC1=CC=C(C(=C1F)C=O)F CDS001752 [1,1,0,0,0,0|2,0,0]=4 207 B11R1.72 O=CC1=C(C(=CC=C1F)Br)F CDS022691 [1,1,0,0,0,0|2,0,0]=4 208 B11R1.72 O=CC1=C(C(=CC=C1F)O)F CDS012447 [1,1,0,0,0,0|2,0,0]=4 209 B11R1.265 COC1=C(C=CC=C1C=O)Br CDS023099 [1,1,0,0,0,0|1,0,0]=3 210 B11R1.265 COC1=C(C=CC=C1C=O)Cl CDS021098 [1,1,0,0,0,0|1,0,0]=3 211 B11R1.265 COC1=C(C=CN=C1Br)C=O ADE000176 [1,1,0,0,0,0|2,0,0]=4 212 B11R1.278 CC1=C(C(=C(C=C1)C=O)F)F CDS001118 [1,1,0,0,0,0|2,0,0]=4 213 B11R1.278 CC1=C(C(=C(C=C1)C=O)O)C ASX00132 [1,1,0,0,0,0|1,0,0]=3 214 B11R1.53 C=CC1=CC=CC=C1C(=O)O CDS020003 [1,1,0,0,0,0|1,0,0]=3 215 B11R1.53 CC(=O)C1=C(C=CC=C1)C#N CDS017334 [1,1,0,0,0,0|2,0,0]=4 216 B11R1.53 CNC1=C(C=CC=C1)C(=O)N CDS003164 [1,1,0,0,0,0|2,0,0]=4 217 B11R1.53 CNC1=C(C=CC=C1)C(=O)O PH010971 [1,1,0,0,0,0|1,0,0]=3 218 B11R1.53 CNC1=CC=CC=C1C(=O)O R462381 [1,1,0,0,0,0|1,0,0]=3 219 B11R1.53 COC1=C(C=NC=N1)C(=O)O CDS021376 [1,1,0,0,0,0|2,0,0]=4 220 B11R1.53 COC1=CC=CC=C1C(=N)N PH017180 [1,1,0,0,0,0|2,0,0]=4 221 B11R1.53 COC1=CC=CC=C1C(=O)N S534935 [1,1,0,0,0,0|1,0,0]=3 222 B11R1.53 COC1=NC=CN=C1C(=O)O CDS021111 [1,1,0,0,0,0|2,0,0]=4 223 B11R1.53 N#CC1=CC=CC=C1C(=O)Cl CDS008574 [1,1,0,0,0,0|2,0,0]=4 224 B11R1.53 O=C(O)C1=CC=CC=C1CO PH003279 [1,1,0,0,0,0|0,0,0]=2 225 B11R1.87 CS(=O)(=O)C1=CC=CC=C1O CDS005712 [1,1,0,0,0,0|1,0,1]=4 226 B11R1.87 O=S(=O)(O)C1=C(C=CC=C1)O CDS013549 [1,1,0,0,0,0|1,0,0]=3 227 B11R1.87 O=S(=O)([O-])C1=CC=CC=C1O T330655 [1,1,0,0,0,0|1,0,1]=4 228 B11R1.156 CC(=O)C1=C(C=CC=C1C)C PH014537 [1,1,0,0,0,0|2,0,0]=4 229 B11R1.156 CC1=CC=CC(=C1C(=O)Cl)C CDS003590 [1,1,0,0,0,0|2,0,0]=4 230 B11R1.156 CC1=CC=CC(=C1C(=O)O)Cl CDS000889 [1,1,0,0,0,0|1,0,0]=3 231 B11R1.156 CC1=CC=CC(=C1C(=O)O)F CDS007502 [1,1,0,0,0,0|1,0,0]=3 232 B11R1.156 CC1=CC=NC(=C1C(=O)O)Cl CDS023531 [1,1,0,0,0,0|2,0,0]=4 233 B11R1.156 NC(=O)C1=C(C=CC=C1N)F CDS011322 [1,1,0,0,0,0|2,0,0]=4 234 B11R1.156 O=C(O)C1=C(C=CC=C1Br)O CDS023946 [1,1,0,0,0,0|0,0,0]=2 235 B11R1.156 O=C(O)C1=C(C=CC=C1Cl)O CDS023309 [1,1,0,0,0,0|0,0,0]=2 236 B11R1.156 O=C(O)C1=C(C=CN=C1Br)O CDS023702 [1,1,0,0,0,0|1,0,0]=3 237 B11R1.156 O=C(O)C1=C(C=NC=C1F)F CDS002726 [1,1,0,0,0,0|2,0,0]=4 238 B11R1.156 O=C([O-])C1=C(C=CC=C1O)O S560618 [1,1,0,0,0,0|0,0,1]=3 239 B11R1.156 O=[N+]([O-])C1=C(C=CC=C1O)F CDS004611 [1,1,0,0,0,0|1,0,1]=4 240 B11R1.156 OB(O)C1=C(C=CC=C1Cl)O CDS024328 [1,1,0,0,0,0|1,0,1]=4 241 B11R1.166 CC(=O)C1=C(C=C(C=C1)Br)F SYX00307 [1,1,0,0,0,0|2,0,0]=4 242 B11R1.166 CC(=O)C1=CC=C(C=C1O)Br JRD0831 [1,1,0,0,0,0|1,0,0]=3 243 B11R1.166 CC(=O)C1=CC=C(C=C1O)N CDS015316 [1,1,0,0,0,0|1,0,0]=3 244 B11R1.166 CC1=C(C=C[N+](=C1)[O-])C(=O)O T161675 [1,1,0,0,0,0|2,0,0]=4 245 B11R1.166 CC1=CC(=C(C=C1)C(=O)O)F CDS003230 [1,1,0,0,0,0|1,0,0]=3 246 B11R1.166 CC1=CC(=C(C=N1)C(=O)O)C CDS011445 [1,1,0,0,0,0|2,0,0]=4 247 B11R1.166 CC1=CC(=C(C=N1)C(=O)O)O PH011699 [1,1,0,0,0,0|1,0,0]=3 248 B11R1.166 CC1=CC(=CN=C1C(=O)O)Br CDS022505 [1,1,0,0,0,0|2,0,0]=4 249 B11R1.166 CC1=CC=C(C(=C1)O)C(=O)N CDS013983 [1,1,0,0,0,0|1,0,0]=3 250 B11R1.166 CC1=CC=C(C(=N1)C)C(=O)O CDS013247 [1,1,0,0,0,0|2,0,0]=4 251 B11R1.166 NC(=O)C1=C(C=C(C=C1)N)Cl CBR00399 [1,1,0,0,0,0|2,0,0]=4 252 B11R1.166 NC(=O)C1=CC=C(C=C1N)Br BBO000418 [1,1,0,0,0,0|2,0,0]=4 253 B11R1.166 NC(=O)C1=CC=C(C=C1N)Cl BBO000415 [1,1,0,0,0,0|2,0,0]=4 254 B11R1.166 NC1=CC(=C(C=C1)C(=O)O)N CDS000040 [1,1,0,0,0,0|1,0,0]=3 255 B11R1.166 NC1=CC(=CN=C1C(=O)O)Br ADE000138 [1,1,0,0,0,0|2,0,0]=4 256 B11R1.166 NC1=CC=C(C(=C1)O)C(=O)[O-] S561061 [1,1,0,0,0,0|0,0,1]=3 257 B11R1.166 O=C(O)C1=C(C=C(C=C1)O)Cl TMT00164 [1,1,0,0,0,0|1,0,0]=3 258 B11R1.166 O=C(O)C1=CC=C(C=C1F)O CDS002815 [1,1,0,0,0,0|1,0,0]=3 259 B11R1.166 O=C(O)C1=CC=C(C=C1O)S PH007026 [1,1,0,0,0,0|0,0,0]=2 260 B11R1.166 O=C(O)C1=CC=C(N=C1Cl)Br ADE000582 [1,1,0,0,0,0|2,0,0]=4 261 B11R1.166 O=C(O)C1=NC=C(C=C1F)Br ADE000140 [1,1,0,0,0,0|2,0,0]=4 262 B11R1.167 CC(=O)C1=CC(=CC=C1F)Br KOB0158 [1,1,0,0,0,0|2,0,0]=4 263 B11R1.167 CC(O)C1=C(C=CC(=C1)F)O CDS021193 [1,1,0,0,0,0|1,0,1]=4 264 B11R1.167 CC1=CC(=C(C=C1)N)C(=O)N CDS003330 [1,1,0,0,0,0|2,0,0]=4 265 B11R1.167 CC1=CC(=C(C=C1)O)C(=O)N PH010267 [1,1,0,0,0,0|1,0,0]=3 266 B11R1.167 CC1=CC=C(C(=C1)C(=O)O)I CDS002953 [1,1,0,0,0,0|1,0,0]=3 267 B11R1.167 CC1=CC=C(N=C1C(=O)O)Cl ADE001383 [1,1,0,0,0,0|2,0,0]=4 268 B11R1.167 CC1=CN=C(C(=C1)C(=O)O)Cl ADE000743 [1,1,0,0,0,0|2,0,0]=4 269 B11R1.167 CC1=CN=C(C(=C1)C(=O)O)N ADE000740 [1,1,0,0,0,0|2,0,0]=4 270 B11R1.167 CC1=NC(=C(C=C1)F)C(=O)O CDS024247 [1,1,0,0,0,0|2,0,0]=4 271 B11R1.167 NC(=O)C1=C(C=CC(=C1)Cl)N PH011240 [1,1,0,0,0,0|2,0,0]=4 272 B11R1.167 NC(=O)C1=C(C=CC(=C1)Cl)O PH010903 [1,1,0,0,0,0|1,0,0]=3 273 B11R1.167 NC(=S)C1=CC(=CC=C1O)Br OTV000263 [1,1,0,0,0,0|1,1,0]=4 274 B11R1.167 NC1=C(C=C(C=C1)Br)C(=O)O T276405 [1,1,0,0,0,0|1,0,0]=3 275 B11R1.167 NC1=C(C=C(C=N1)I)C(=O)O CVT00041 [1,1,0,0,0,0|2,0,0]=4 276 B11R1.167 NC1=CC=C(C(=C1)C(=O)O)Cl S437875 [1,1,0,0,0,0|1,0,0]=3 277 B11R1.167 NC1=CC=C(C(=C1)C(=O)O)F CDS003065 [1,1,0,0,0,0|1,0,0]=3 278 B11R1.167 NC1=CC=C(C(=C1)C(=O)O)I PH006123 [1,1,0,0,0,0|1,0,0]=3 279 B11R1.167 NC1=CC=C(C=C1C(=O)[O-])Br S837253 [1,1,0,0,0,0|1,0,1]=4 280 B11R1.167 NC1=CN=C(C=C1C(=O)O)Cl CDS012312 [1,1,0,0,0,0|2,0,0]=4 281 B11R1.167 NC1=CN=C(C=C1C(=O)O)F PH016197 [1,1,0,0,0,0|2,0,0]=4 282 B11R1.167 O=C(Cl)C1=C(C=CC(=C1)Cl)Cl CDS000617 [1,1,0,0,0,0|2,0,0]=4 283 B11R1.167 O=C(Cl)C1=CC(=CC=C1I)Br R703230 [1,1,0,0,0,0|2,0,0]=4 284 B11R1.167 O=C(Cl)C1=CC(=CC=C1I)I PH001989 [1,1,0,0,0,0|2,0,0]=4 285 B11R1.167 O=C(O)C1=CC(=CN=C1Br)Cl CDS023033 [1,1,0,0,0,0|2,0,0]=4 286 B11R1.167 O=C(O)C1=CC(=CN=C1Cl)Cl ADE000187 [1,1,0,0,0,0|2,0,0]=4 287 B11R1.167 O=C(O)C1=CC(=CN=C1O)Br CDS003972 [1,1,0,0,0,0|1,0,0]=3 288 B11R1.167 O=C(O)C1=CC(=NC=C1F)Cl CDS022137 [1,1,0,0,0,0|2,0,0]=4 289 B11R1.167 O=C(O)C1=NC(=CC=C1Cl)Br CDS023919 [1,1,0,0,0,0|2,0,0]=4 290 B11R1.222 C/C(=N\O)/C1=C(C=CC=C1)N R739189 [1,1,0,0,0,0|2,0,0]=4 291 B11R1.222 CC1=C(C=CC=C1)C(=O)NN R435198 [1,1,0,0,0,0|2,0,0]=4 292 B11R1.222 CC1=C(C=CC=C1)C(=O)NN S618985 [1,1,0,0,0,0|2,0,0]=4 293 B11R1.222 CNC(=O)C1=C(C=CC=C1)N PH000108 [1,1,0,0,0,0|2,0,0]=4 294 B11R1.222 CNC(=O)C1=CC=CC=C1C PH005184 [1,1,0,0,0,0|2,0,0]=4 295 B11R1.222 CNC(=O)C1=CC=CC=C1S S662097 [1,1,0,0,0,0|1,1,0]=4 296 B11R1.222 COC(=O)C1=C(C=NC=C1)O KOB0086 [1,1,0,0,0,0|1,0,0]=3 297 B11R1.222 COC(=O)C1=CC=NC=C1N ANV00027 [1,1,0,0,0,0|2,0,0]=4 298 B11R1.222 COC(=O)C1=CN=CC=C1N PHB00050 [1,1,0,0,0,0|2,0,0]=4 299 B11R1.222 COC(=O)C1=NC=CC=C1O CDS005462 [1,1,0,0,0,0|1,0,0]=3 300 B11R1.222 N#CC(=O)C1=C(C=CC=C1)Cl R996521 [1,1,0,0,0,0|2,0,0]=4 301 B11R1.222 N#CC(=O)C1=C(C=CC=C1)F CDS020956 [1,1,0,0,0,0|2,0,0]=4 302 B11R1.222 N#CC(=O)C1=CC=CC=C1I S944971 [1,1,0,0,0,0|2,0,0]=4 303 B11R1.222 N/C(=N/O)/C1=C(C=CC=C1)O BOG00050 [1,1,0,0,0,0|1,0,0]=3 304 B11R1.222 NC1=C(C=CC=C1)C(=O)NO PH006839 [1,1,0,0,0,0|1,0,0]=3 305 B11R1.222 NNC(=O)C1=CC=CC=C1Br S945048 [1,1,0,0,0,0|2,0,0]=4 306 B11R1.222 NNC(=O)C1=CC=CC=C1I S550361 [1,1,0,0,0,0|2,0,0]=4 307 B11R1.21 CC(=O)C1=CC(=C(C=C1)C)N CBR02053 [1,1,0,0,0,0|1,0,0]=3 308 B11R1.21 CC(=O)C1=CC(=C(C=C1)O)O R174114 [1,1,0,0,0,0|2,0,0]=4 309 B11R1.21 CC(=O)C1=CC=C(C(=C1)F)O CDS002790 [1,1,0,0,0,0|2,0,0]=4 310 B11R1.21 CC(=O)C1=CC=C(C(=C1)N)Cl JRD0473 [1,1,0,0,0,0|1,0,0]=3 311 B11R1.21 CC(=O)C1=CC=C(C(=C1)N)F JRD0487 [1,1,0,0,0,0|1,0,0]=3 312 B11R1.21 CC1=C(C=C(C=C1)B(O)O)N CDS003846 [1,1,0,0,0,0|1,0,1]=4 313 B11R1.21 CC1=C(C=C(C=C1)B(O)O)N CDS004788 [1,1,0,0,0,0|1,0,1]=4 314 B11R1.21 CC1=C(C=CC(=C1)C(=O)O)Cl R436089 [1,1,0,0,0,0|1,0,0]=3 315 B11R1.21 CC1=CC(=CC=C1I)C(=O)O PH011378 [1,1,0,0,0,0|1,0,0]=3 316 B11R1.21 CC1=CC=C(C=C1Cl)C(=O)N S716782 [1,1,0,0,0,0|2,0,0]=4 317 B11R1.21 CN1C=CC(=CC1=O)C(=O)O CBR00106 [1,1,0,0,0,0|2,0,0]=4 318 B11R1.21 NC(=O)C1=CC(=C(C=C1)F)N CBR01657 [1,1,0,0,0,0|1,0,0]=3 319 B11R1.21 NC(=O)C1=CC=C(C(=C1)Cl)Cl PH011012 [1,1,0,0,0,0|2,0,0]=4 320 B11R1.21 NC1=CC(=CC=C1Cl)B(O)O CDS020054 [1,1,0,0,0,0|1,0,1]=4 321 B11R1.21 NC1=CC(=CC=C1F)B(O)O BML00197 [1,1,0,0,0,0|1,0,1]=4 322 B11R1.21 NC1=NC=C(C=C1I)C(=O)O CVT00091 [1,1,0,0,0,0|2,0,0]=4 323 B11R1.21 O=C(O)C1=CC=C(C(=C1)O)Cl CDS020712 [1,1,0,0,0,0|1,0,0]=3 324 B11R1.21 O=C(O)C1=CC=C(C(=N1)Br)F CDS023920 [1,1,0,0,0,0|2,0,0]=4 325 B11R1.21 O=C(O)C1=CC=C(C(=N1)Cl)F MNO000118 [1,1,0,0,0,0|2,0,0]=4 326 B11R1.23 CC1=CC(=CC=C1)C(=O)NN PH011383 [1,1,0,0,0,0|2,0,0]=4 327 B11R1.23 CCC(=O)C1=CC=CC(=C1)C PH014761 [1,1,0,0,0,0|2,0,0]=4 328 B11R1.23 CCC(=O)C1=CC=CC(=C1)N PH011160 [1,1,0,0,0,0|1,0,0]=3 329 B11R1.23 CCC(=O)C1=CC=CC(=C1)O PH010905 [1,1,0,0,0,0|2,0,0]=4 330 B11R1.23 CNC(=O)C1=CC(=CC=C1)N CDS003178 [1,1,0,0,0,0|1,0,0]=3 331 B11R1.23 CNC(=O)C1=CC(=CC=C1)O EME00408 [1,1,0,0,0,0|2,0,0]=4 332 B11R1.23 CNC(=O)C1=CC=CC(=C1)C PH007559 [1,1,0,0,0,0|2,0,0]=4 333 B11R1.23 CNC(=O)C1=CC=CC(=C1)Cl PH011022 [1,1,0,0,0,0|2,0,0]=4 334 B11R1.23 COC(=O)C1=CC(=CC=N1)Br CDS014039 [1,1,0,0,0,0|2,0,0]=4 335 B11R1.23 COC(=O)C1=CC(=CC=N1)N CDS021624 [1,1,0,0,0,0|1,0,0]=3 336 B11R1.23 COC(=O)C1=CC(=NC=C1)I ADE000319 [1,1,0,0,0,0|2,0,0]=4 337 B11R1.23 COC(=O)C1=CC=CC(=C1)F CDS020886 [1,1,0,0,0,0|1,0,0]=3 338 B11R1.23 COC(=O)C1=CC=CC(=N1)N CDS005987 [1,1,0,0,0,0|1,0,0]=3 339 B11R1.23 COC(=O)C1=CN=CC(=C1)C PH016250 [1,1,0,0,0,0|2,0,0]=4 340 B11R1.23 COC(=O)C1=CN=CC(=C1)F CDS020854 [1,1,0,0,0,0|2,0,0]=4 341 B11R1.23 COC(=O)C1=C[N+](=CC=C1)C S385360 [1,1,0,0,0,0|2,0,0]=4 342 B11R1.23 COC(=O)C1=NC(=CC=C1)I ADE000338 [1,1,0,0,0,0|2,0,0]=4 343 B11R1.23 COC(=O)C1=NC=CC(=C1)Cl ADE000255 [1,1,0,0,0,0|2,0,0]=4 344 B11R1.23 COC(=O)C1=NC=CC(=C1)Cl ADE000348 [1,1,0,0,0,0|2,0,0]=4 345 B11R1.23 COC(=O)[N+]1=CC(=CC=C1)C R434086 [1,1,0,0,0,0|2,0,0]=4 346 B11R1.23 NNC(=O)C1=CC(=NC=C1)N ADE000173 [1,1,0,0,0,0|2,0,0]=4 347 B11R1.23 NNC(=O)C1=CC=CC(=C1)Cl PH009753 [1,1,0,0,0,0|2,0,0]=4 348 B11R1.23 O=C(NO)C1=CC(=CC=C1)Cl PH010173 [1,1,0,0,0,0|1,0,0]=3 349 B11R1.74 CC1=CC(=CC(=C1)C(=O)Cl)C CDS000426 [1,1,0,0,0,0|2,0,0]=4 350 B11R1.74 CC1=CC(=CC(=C1)C(=O)O)Br S17907 [1,1,0,0,0,0|1,0,0]=3 351 B11R1.74 CC1=CC(=CC(=C1)[N+](=O)[O-])N L170186 [1,1,0,0,0,0|1,0,1]=4 352 B11R1.74 CC1=CC(=O)C=C(N1)C(=O)O CBR02144 [1,1,0,0,0,0|2,0,0]=4 353 B11R1.74 CC1=CC(=O)C=C(O1)C(=O)O CBR01516 [1,1,0,0,0,0|2,0,0]=4 354 B11R1.74 NC(=O)C1=CC(=CC(=C1)O)O S360600 [1,1,0,0,0,0|2,0,0]=4 355 B11R1.74 NC1=CC(=CC(=C1)C(=O)O)O PH011754 [1,1,0,0,0,0|0,0,0]=2 356 B11R1.74 O=C(O)C1=CC(=NC(=C1)F)F CDS001979 [1,1,0,0,0,0|2,0,0]=4 357 B11R1.155 CC1=CC(=CC=C1)P(=O)(O)O S915750 [1,1,0,0,0,0|2,0,0]=4 358 B11R1.155 NC1=CC(=CC=C1)S(=O)(=O)[O-] S436879 [1,1,0,0,0,0|1,0,1]=4 359 B11R1.155 NC1=CC=CC(=C1)S(=O)(=O)F CDS003405 [1,1,0,0,0,0|1,0,1]=4 360 B11R1.266 COC1=CC(=NC=C1)C(=O)O ADE000258 [1,1,0,0,0,0|2,0,0]=4 361 B11R1.266 N#CC1=CC(=CC=C1)C(=O)N CDS011401 [1,1,0,0,0,0|1,0,1]=4 362 B11R1.266 N#CC1=CC(=CC=N1)C(=O)O CDS017472 [1,1,0,0,0,0|1,0,1]=4 363 B11R1.266 N#CC1=CC=CC(=N1)C(=O)O CDS021105 [1,1,0,0,0,0|1,0,1]=4 364 B11R1.266 N#CC1=CC=NC(=C1)C(=O)O CDS015447 [1,1,0,0,0,0|1,0,1]=4 365 B11R1.266 NCC1=CC(=CC=C1)B(O)O CDS019607 [1,1,0,0,0,0|1,0,1]=4 366 B11R1.266 NNC1=CC(=CC=C1)C(=O)O CDS001221 [1,1,0,0,0,0|0,0,0]=2 367 B11R1.266 O=C(O)C1=CC=CC(=C1)CBr OTV000175 [1,1,0,0,0,0|1,0,0]=3 368 B11R1.266 O=C(O)C1=CC=CC(=C1)[Hg]Cl S881821 [1,1,0,0,0,0|1,0,0]=3 369 B11R1.266 O=CC1=NC(=CC=C1)C(=O)O CDS023380 [1,1,0,0,0,0|2,0,0]=4 370 B11R1.64 COC1=C(SC=C1C(=O)O)Cl CDS015144 [0,1,0,0,1,0|2,0,0]=4 371 B11R1.865 COC(=O)C1=CC=C(N1C)N CDS021001 [0,1,0,0,1,0|2,0,0]=4 372 B13R1.40 COC(=O)CN1C=CC=C(C1=O)N PH015343 [0,1,0,0,0,1|1,0,1]=4 373 B13R1.40 COC(=O)NC1=C(C(=CC=C1)Cl)Cl S638102 [0,1,0,0,0,1|2,0,0]=4 374 B13R1.885 CC1=CC=C(C(=C1F)CC(=O)O)Cl CDS001627 [0,1,0,0,0,1|2,0,0]=4 375 B13R1.885 O=C(O)CC1=C(C(=CC=C1Cl)Cl)Cl R435341 [0,1,0,0,0,1|2,0,0]=4 376 B13R1.3528 O=C(O)CC1=CC=C(C(=C1F)F)F CDS021465 [0,1,0,0,0,1|2,0,0]=4 377 B13R1.806 O=C(O)C1=C(C(=O)C=C(C=C1)O)O L168327 [0,1,0,0,0,1|1,0,0]=3 378 B13R1.82 CCC1=C(C(=CC=C1)C(=O)OC)I S663417 [0,2,0,0,0,0|2,0,0]=4 379 B13R1.82 COC(=O)C1=C(C(=CC=C1)OC)C KOB0145 [0,2,0,0,0,0|2,0,0]=4 380 B13R1.82 COC(=O)C1=CC=CC(=C1N)OC CDS023454 [0,2,0,0,0,0|2,0,0]=4 381 B13R1.107 COC(=O)C1=C(C(=CC=C1)C)OC PH011141 [0,2,0,0,0,0|1,0,0]=3 382 B13R1.107 COC1=C(C=CC=C1C)C(=O)NN R701270 [0,2,0,0,0,0|2,0,0]=4 383 B13R1.1808 CCC(=O)C1=CC=C(C(=C1O)C)O R156752 [0,2,0,0,0,0|2,0,0]=4 384 B13R1.1808 CCC(=O)C1=CC=C(C(=C1O)C)O S463744 [0,2,0,0,0,0|2,0,0]=4 385 B13R1.1808 COC(=O)C1=CC=C(C(=C1C)C)C S53318 [0,2,0,0,0,0|2,0,0]=4 386 B13R1.1822 COC(=O)C1=C(C=CC(=C1N)F)F CDS023768 [0,2,0,0,0,0|2,0,0]=4 387 B13R1.4789 CCC(=O)C1=CC(=CC(=C1O)C)C JRD1481 [0,2,0,0,0,0|2,0,0]=4 388 B13R1.4789 CCC(=O)C1=CC(=CC(=C1O)Cl)Cl PH010709 [0,2,0,0,0,0|2,0,0]=4 389 B13R1.4789 COC(=O)C1=C(C(=CC(=C1)Br)Br)O TMT00127 [0,2,0,0,0,0|1,0,0]=3 390 B13R1.4789 COC(=O)C1=C(C(=CC(=C1)C)N)O PH015506 [0,2,0,0,0,0|0,0,0]=2 391 B13R1.4789 COC(=O)C1=CC(=CC(=C1C)N)Br CDS022798 [0,2,0,0,0,0|1,0,0]=3 392 B13R1.295 CC(=O)C1=CC=CC(=C1[N+](=O)[O-])N PH008296 [0,2,0,0,0,0|1,0,1]=4 393 B13R1.295 NC1=CC=CC(=C1C(=O)O)[N+](=O)[O-] CDS004205 [0,2,0,0,0,0|1,0,1]=4 394 B13R1.2137 COC1=C(C(=CC=C1)C(=O)C)OC IDF00009 [0,2,0,0,0,0|2,0,0]=4 395 B13R1.2137 COC1=C(C(=CC=C1)C(=O)N)OC S751898 [0,2,0,0,0,0|2,0,0]=4 396 B13R1.3255 COC1=C(C=C(C=C1C(=O)O)Br)Br L255564 [0,2,0,0,0,0|1,0,0]=3 397 B13R1.3255 COC1=C(C=C(C=C1Cl)Cl)C(=O)C PH011140 [0,2,0,0,0,0|2,0,0]=4 398 B13R1.3255 CSC1=C(C=C(C=C1C(=O)O)Cl)Cl L255793 [0,2,0,0,0,0|1,1,0]=4 399 B13R1.3340 CC1=CC=C(C(=C1N=[NH2+])C(=O)O)C S35433 [0,2,0,0,0,0|2,0,0]=4 400 B13R1.3340 COC1=C(C(=CC=C1F)F)C(=O)O CDS021012 [0,2,0,0,0,0|1,0,0]=3 401 B13R1.3340 COC1=C(C(=CN=C1Cl)Cl)C(=O)O ADE000226 [0,2,0,0,0,0|2,0,0]=4 402 B13R1.2815 NC1=C(C(=CC(=C1)Cl)S(=O)(=O)O)O R353140 [0,2,0,0,0,0|1,0,0]=3 403 B13R1.3097 COC1=CC=C(C(=C1C)C(=O)O)Br KOB0168 [0,2,0,0,0,0|2,0,0]=4 404 B13R1.3097 COC1=CC=C(C(=C1F)C(=O)O)F CDS020918 [0,2,0,0,0,0|2,0,0]=4 405 B13R1.2811 CC1=C(C(=C(C(=C1)C(=O)O)C)C)C S35158 [0,2,0,0,0,0|2,0,0]=4 406 B13R1.2811 CC1=C(C(=C(C=C1Br)C(=O)O)C)C L119466 [0,2,0,0,0,0|2,0,0]=4 407 B13R1.2811 NC1=C(C(=C(C(=C1)C(=O)O)O)Cl)O S501166 [0,2,0,0,0,0|1,0,0]=3 408 B13R1.2811 NC1=C(C=C(C(=C1I)O)C(=O)O)I S379689 [0,2,0,0,0,0|1,0,0]=3 409 B13R1.2811 O=C(O)C1=C(C(=C(C(=C1)Cl)F)F)F PH000398 [0,2,0,0,0,0|2,0,0]=4 410 B13R1.2811 O=C(O)C1=C(C(=C(C(=C1)Cl)O)Cl)O TMT00288 [0,2,0,0,0,0|1,0,0]=3 411 B13R1.2811 O=C(O)C1=CC(=C(C(=C1Cl)Cl)Cl)Cl PH010988 [0,2,0,0,0,0|2,0,0]=4 412 B13R1.2811 O=C(O)C1=CC(=C(C(=C1O)Br)O)Br S947776 [0,2,0,0,0,0|1,0,0]=3 413 B13R1.2818 CC(=O)C1=C(C(=CC(=C1O)Cl)Cl)O PH007353 [0,2,0,0,0,0|2,0,0]=4 414 B13R1.2818 CC1=C(C(=C(C(=C1)Cl)C)C(=O)O)C PH009148 [0,2,0,0,0,0|2,0,0]=4 415 B13R1.2818 CC1=CC(=C(C(=C1C)C(=O)O)Cl)C PH009149 [0,2,0,0,0,0|2,0,0]=4 416 B13R1.2818 O=C(O)C1=C(C(=CC(=C1Cl)Cl)Cl)Cl S829137 [0,2,0,0,0,0|2,0,0]=4 417 B13R1.2818 O=C(O)C1=C(C(=CC(=C1O)Cl)Cl)O PH010269 [0,2,0,0,0,0|1,0,0]=3 418 B13R1.2812 CC1=C(C(=CC(=C1C(=O)O)F)F)F CDS022263 [0,2,0,0,0,0|2,0,0]=4 419 B13R1.2812 CC1=CC(=C(C(=C1C)C)C(=O)O)C S53261 [0,2,0,0,0,0|2,0,0]=4 420 B13R1.2812 CC1=CC(=C(C(=C1O)Br)C(=O)O)C S663069 [0,2,0,0,0,0|2,0,0]=4 421 B13R1.2812 CC1=NC(=C(C(=C1C(=O)O)O)Br)C R456861 [0,2,0,0,0,0|2,0,0]=4 422 B13R1.2812 CC1=NC(=C(C(=C1C(=O)O)O)I)C R456608 [0,2,0,0,0,0|2,0,0]=4 423 B13R1.2812 NC1=C(C(=C(C=C1Br)Br)C(=O)O)Br S341274 [0,2,0,0,0,0|1,0,0]=3 424 B13R1.2812 O=C(O)C1=C(C=C(C(=C1I)O)I)I S435457 [0,2,0,0,0,0|2,0,0]=4 425 B13R1.3096 COC1=C(C(=C(C=C1)C(=O)C)O)O TMT00632 [0,2,0,0,0,0|2,0,0]=4 426 B11R1.86 NC1=C(C=CC=C1)CC(=O)O CDS003084 [0,0,1,1,0,0|1,0,1]=4 427 B11R2.106 BrC1=CC=CC2=C1OC=C2 CDS022937 [1,0,0,1,0,0|2,0,0]=4 428 B11R2.106 NC1=C2OC=CC2=NC=C1 ADE001178 [1,0,0,1,0,0|2,0,0]=4 429 B11R2.1 BrC1=COC2=CC=CC=C12 CDS016824 [1,0,0,1,0,0|2,0,0]=4 430 B11R2.1 CC1=NOC2=C1C=CC=C2 T328049 [1,0,0,1,0,0|2,0,0]=4 431 B11R2.1 ClC1=NOC2=C1C=CC=C2 PH002974 [1,0,0,1,0,0|2,0,0]=4 432 B11R2.1 NC1=NOC2=C1C=CC=C2 CDS013958 [1,0,0,1,0,0|2,0,0]=4 433 B11R2.1 O=C1NCC2=C1C=CC=C2 CDS020611 [1,0,0,1,0,0|2,0,0]=4 434 B11R2.1 O=C1O[Hg]C2=C1C=CC=C2 S576360 [1,0,0,1,0,0|1,0,0]=3 435 B13R2.5179 NC1=C2C=CC(=CC2=CC=C1)O CDS000157 [0,0,0,1,0,1|2,0,0]=4 436 B13R2.342 CC1=CC=CC2=C1OCCC2=O PH014564 [0,1,0,1,0,0|2,0,0]=4 437 B13R2.342 NC1=CC=CC2=C1C=CC=C2O S706795 [0,1,0,1,0,0|2,0,0]=4 438 B13R2.342 O=C1CCOC2=C1C=CC=C2F PH015252 [0,1,0,1,0,0|2,0,0]=4 439 B13R2.4857 O=C1OC(=O)C2=C1C=CC=C2Cl S663077 [0,1,0,1,0,0|1,0,1]=4 440 B13R2.5569 O=C(O)C1=C2C=CNC2=NC=C1 ADE000938 [0,1,0,1,0,0|2,0,0]=4 441 B13R2.5569 O=C(O)C1=C2OCOC2=CC=C1 CDS015304 [0,1,0,1,0,0|1,0,0]=3 442 B13R2.5569 O=C(O)C1=CC=CC2=C1NC=C2 PH006856 [0,1,0,1,0,0|2,0,0]=4 443 B13R2.5569 O=C(O)C1=CC=CC2=C1NN=C2 ANV00147 [0,1,0,1,0,0|1,0,1]=4 444 B13R2.5569 O=C(O)C1=CC=CC2=NSN=C12 CDS015856 [0,1,0,1,0,0|0,1,1]=4 445 B13R2.5569 O=C(O)C1=NC=CC2=C1C=CN2 ADE001003 [0,1,0,1,0,0|2,0,0]=4 446 B9R1.41 CC1=C(C=CN1)C(=O)O CBR01791 [1,0,0,0,1,0|2,0,0]=4 447 B9R1.41 CC1=C(C=CS1)C(=O)O PH005181 [1,0,0,0,1,0|2,0,0]=4 448 B9R1.41 CC1=C(NC=C1)C(=O)O T325260 [1,0,0,0,1,0|2,0,0]=4 449 B9R1.41 O=C(O)C1=C(C=CN1)Cl T266515 [1,0,0,0,1,0|2,0,0]=4 450 B9R1.41 O=C(O)C1=C(C=CO1)Br CDS020682 [1,0,0,0,1,0|2,0,0]=4 451 B9R1.41 O=C(O)C1=C(OC=C1)Cl PH008831 [1,0,0,0,1,0|2,0,0]=4 452 B9R1.35 CC1=CC(=CS1)C(=O)O SYX00379 [1,0,0,0,1,0|2,0,0]=4 453 B9R1.35 NC1=CSC(=C1)C(=O)O CDS010170 [1,0,0,0,1,0|1,0,0]=3 454 B9R1.35 NC1=NC(=CS1)C(=O)O CDS003787 [1,0,0,0,1,0|2,0,0]=4 455 B9R1.35 NC1=NC=C(O1)C(=O)O CDS023546 [1,0,0,0,1,0|2,0,0]=4 456 B9R1.35 NC1=NC=C(S1)C(=O)O CDS004559 [1,0,0,0,1,0|2,0,0]=4 457 B9R1.35 O=C(O)C1=CC=C(O1)Cl CDS012743 [1,0,0,0,1,0|2,0,0]=4 458 B9R1.35 O=C(O)C1=CSC(=C1)Br CDS013228 [1,0,0,0,1,0|2,0,0]=4 459 B11R1.157 CC(=O)CC1=CC(=CC=C1)C CDS017452 [1,0,0,0,0,1|2,0,0]=4 460 B11R1.157 CC(=O)NC1=CC(=CC=C1)Br R647969 [1,0,0,0,0,1|2,0,0]=4 461 B11R1.157 CC(=O)NC1=CC(=CC=C1)I EME00232 [1,0,0,0,0,1|2,0,0]=4 462 B11R1.157 CC(=O)NC1=CC(=CC=C1)N R464198 [1,0,0,0,0,1|1,0,0]=3 463 B11R1.157 CC1=CC(=CC=C1)NC(=O)N S410233 [1,0,0,0,0,1|2,0,0]=4 464 B11R1.157 NC(=O)NC1=CC(=CC=C1)I PH010485 [1,0,0,0,0,1|2,0,0]=4 465 B11R1.157 NC(=O)NC1=CC=CC(=C1)Cl S576476 [1,0,0,0,0,1|2,0,0]=4 466 B11R1.157 O=C([O-])CC1=CC(=CC=C1)Br S235490 [1,0,0,0,0,1|1,0,1]=4 467 B13R1.150 CC1=C(C(=CC=C1)OCC(=O)O)C S361100 [0,0,0,0,0,2|2,0,0]=4 468 B13R1.150 CC1=C(C=CC=C1NCC(=O)O)Cl T110809 [0,0,0,0,0,2|2,0,0]=4 469 B13R1.150 CC1=CC=CC(=C1C)NCC(=O)O L172502 [0,0,0,0,0,2|2,0,0]=4 470 B13R1.150 O=C(O)/C=C/C1=C(C(=CC=C1)Cl)Cl R946540 [0,0,0,0,0,2|2,0,0]=4