0 B10R1.39 CCC1=C(C(=O)O)C=CO1 AT17500 [0,0,0,0,0,0|3,0,0]=3 1 B10R1.39 CCC1=C(C(=O)O)C=NO1 71632 [0,0,0,0,0,0|4,0,0]=4 2 B10R1.39 CCC1=C(C(=O)O)N=CO1 AT12735 [0,0,0,0,0,0|4,0,0]=4 3 B10R1.39 CCC1=C(C(=O)O)N=CS1 81006 [0,0,0,0,0,0|4,0,0]=4 4 B10R1.39 CCC1=C(C(=O)O)NC=N1 AT15438 [0,0,0,0,0,0|4,0,0]=4 5 B10R1.39 CCC1=C(C(=O)O)SC=C1 AT16411 [0,0,0,0,0,0|3,0,0]=3 6 B10R1.39 CCN1C=CN=C1C(=O)[O-] AT15614 [0,0,0,0,0,0|2,0,0]=2 7 B10R1.39 CSC1=C(C(=O)O)SC=C1 AT16424 [0,0,0,0,0,0|4,0,0]=4 8 B9R1.14 CCC1=NNC=C1C=O O10999 [1,0,0,0,0,0|3,0,0]=4 9 B9R1.14 CCN1C=CC=C1C#N C91267 [1,0,0,0,0,0|1,0,1]=3 10 B9R1.14 CCN1C=CN=C1CBr AT15681 [1,0,0,0,0,0|2,0,1]=4 11 B9R1.14 CCN1C=CN=C1CCl AT15684 [1,0,0,0,0,0|2,0,1]=4 12 B9R1.14 CCN1C=CN=C1CN AT15633 [1,0,0,0,0,0|2,0,1]=4 13 B9R1.14 CCN1C=CN=C1CN D73529 [1,0,0,0,0,0|2,0,1]=4 14 B9R1.14 CCN1C=CN=C1CO W12209 [1,0,0,0,0,0|1,0,2]=4 15 B9R1.14 CCN1C=NC=C1CBr AT15566 [1,0,0,0,0,0|2,0,1]=4 16 B9R1.14 CCN1C=NC=C1CN D76787 [1,0,0,0,0,0|2,0,1]=4 17 B9R1.14 CCN1N=CC=C1CCl AT15932 [1,0,0,0,0,0|2,0,1]=4 18 B9R1.14 CCN1N=CC=C1CN AT14325 [1,0,0,0,0,0|2,0,1]=4 19 B9R1.41 CC(=O)C1=C(Br)C=CO1 AT17466 [1,0,0,0,0,0|3,0,0]=4 20 B9R1.41 CC(=O)C1=C(O)C=CS1 AT16388 [1,0,0,0,0,0|3,0,0]=4 21 B9R1.41 CC(C)C1=NC=CN1C 63235 [1,0,0,0,0,0|2,0,1]=4 22 B9R1.41 CC1=CNC=C1C(=O)O 71038 [1,0,0,0,0,0|3,0,0]=4 23 B9R1.41 CC1=COC=C1C(=O)O 72440 [1,0,0,0,0,0|3,0,0]=4 24 B9R1.41 CC1=CSC=C1C(=O)Cl AT17065 [1,0,0,0,0,0|3,0,0]=4 25 B9R1.41 CN1C=CN=C1C(=O)Cl AT15683 [1,0,0,0,0,0|2,0,0]=3 26 B9R1.41 CN1N=CN=C1C(=O)O AT21353 [1,0,0,0,0,0|3,0,0]=4 27 B9R1.41 C[C@H](N)C1=CC=NN1C AT14324 [1,0,0,0,0,0|2,0,1]=4 28 B9R1.41 C[C@H](N)C1=CN=CN1C AT15465 [1,0,0,0,0,0|2,0,1]=4 29 B9R1.41 C[C@H](N)C1=NC=CN1C AT22196 [1,0,0,0,0,0|2,0,1]=4 30 B11R1.58 CCN1C=CN=C1S(=O)(=O)F AT24308 [0,1,0,0,0,0|3,0,0]=4 31 B11R1.58 CCN1C=NN=C1S(C)(=O)=O 72907 [0,1,0,0,0,0|3,0,0]=4 32 B11R1.59 CCC1=C(C(=O)OC)C=CN1 F17904 [0,1,0,0,0,0|2,0,0]=3 33 B11R1.59 CCC1=C(C(=O)OC)C=NO1 F30617 [0,1,0,0,0,0|3,0,0]=4 34 B11R1.59 CCC1=C(C(=O)OC)SC=N1 87848 [0,1,0,0,0,0|3,0,0]=4 35 B11R1.59 CCN1C=NC=C1C(=O)OC F51540 [0,1,0,0,0,0|1,0,0]=2 36 B11R1.59 COC(=O)C1=C(CCl)OC=C1 AT17457 [0,1,0,0,0,0|3,0,0]=4 37 B11R1.178 CC(=O)C1=NC=NN1C(C)C 81557 [0,1,0,0,0,0|2,0,0]=3 38 B11R1.178 CC(C)C1=C(C(=O)O)C=CO1 AT17510 [0,1,0,0,0,0|3,0,0]=4 39 B11R1.178 CC(C)C1=C(C(=O)O)OC=C1 AT17168 [0,1,0,0,0,0|3,0,0]=4 40 B11R1.178 CC(C)C1=C(C(=O)O)SC=C1 AT16418 [0,1,0,0,0,0|3,0,0]=4 41 B11R1.178 CC(C)N1C=CN=C1C(=O)O AT15615 [0,1,0,0,0,0|2,0,0]=3 42 B11R1.178 CC(C)N1C=NC=C1C(=O)O AT15448 [0,1,0,0,0,0|2,0,0]=3 43 B11R1.178 CC(C)N1N=CN=C1C(=O)[O-] E72164 [0,1,0,0,0,0|3,0,0]=4 44 B11R1.178 O=C(O)C1=CC=NN1C(F)F 92422 [0,1,0,0,0,0|3,0,0]=4 45 B11R1.193 CCCN1C=NC=C1C(=O)O AT15390 [0,1,0,0,0,0|2,0,0]=3 46 B11R1.193 COCC1=C(C(=O)O)OC=C1 AT17181 [0,1,0,0,0,0|3,0,0]=4 47 B11R1.471 CCN1N=CC(Br)=C1C(=O)O F30628 [0,1,0,0,0,0|2,0,0]=3 48 B11R1.471 CCN1N=CC(Br)=C1[N+](=O)[O-] CS2445 [0,1,0,0,0,0|3,0,0]=4 49 B11R1.471 CCN1N=CC(Cl)=C1C(=O)O F30590 [0,1,0,0,0,0|2,0,0]=3 50 B11R2.106 O=C1CCCC2=C1NC=C2 F30748 [0,0,0,1,0,0|2,0,0]=3 51 B11R2.106 O=C1CCCC2=NNC=C12 D72453 [0,0,0,1,0,0|3,0,0]=4 52 B11R2.106 O=C1CCCN2C=CN=C12 AT24571 [0,0,0,1,0,0|1,0,0]=2 53 B11R2.106 O=C1COCC2=C1C=CN2 P13063 [0,0,0,1,0,0|3,0,0]=4 54 B11R2.106 O=C1NCCN2C=CN=C12 AT10378 [0,0,0,1,0,0|2,0,0]=3 55 B11R1.53 CCC1=C(C(C)=O)C=CN=C1 CL0371 [0,0,0,0,0,1|1,0,0]=2 56 B11R1.53 CCC1=C(C(N)=S)C=CC=C1 F13433 [0,0,0,0,0,1|2,1,0]=4 57 B11R1.53 CCC1=C([N+](=O)[O-])C=CC=N1 P12962 [0,0,0,0,0,1|3,0,0]=4 58 B11R1.53 COC1=C(C(N)=O)C=CC=N1 D87306 [0,0,0,0,0,1|3,0,0]=4 59 B11R1.53 COC1=CC=CN=C1C(N)=O D87880 [0,0,0,0,0,1|3,0,0]=4 60 B11R1.53 CSC1=C(C(=O)O)N=CC=C1 AT16224 [0,0,0,0,0,1|3,0,0]=4 61 B11R1.53 O=C(O)C1=NC=CC=C1CO D77137 [0,0,0,0,0,1|3,0,0]=4 62 B11R1.53 O=C([O-])C1=NC=CC=C1CO AT20000 [0,0,0,0,0,1|3,0,0]=4 63 B11R1.266 C#CC1=CC=CC(C(C)=O)=C1 C77890 [0,0,0,0,0,1|1,0,2]=4 64 B11R1.266 C=CC1=CC=CC(C(C)=O)=C1 75088 [0,0,0,0,0,1|1,0,2]=4 65 B11R1.266 CC(=O)C1=CC(C=O)=CC=C1 CL9709 [0,0,0,0,0,1|2,0,1]=4 66 B11R1.266 CC(=O)C1=CC=CC(CBr)=C1 72814 [0,0,0,0,0,1|2,0,0]=3 67 B11R1.266 CCC1=NC=CC(C(=O)O)=C1 AC8491 [0,0,0,0,0,1|3,0,0]=4 68 B11R1.266 NCC1=CC=CC(C(=O)O)=N1 C14979 [0,0,0,0,0,1|3,0,0]=4 69 B11R1.266 NCC1=CC=CC(C(=O)O)=N1 N10456 [0,0,0,0,0,1|3,0,0]=4 70 B11R1.266 NCC1=CC=CC(C(N)=O)=C1 S11363 [0,0,0,0,0,1|3,0,0]=4 71 B8R1.11 CC1=C(C=O)C=CS1 AT16762 [2,0,0,0,0,0|2,0,0]=4 72 B8R1.11 CCN1C=CN=C1C F16031 [2,0,0,0,0,0|1,0,0]=3 73 B8R1.11 CCN1C=CN=C1N AT15605 [2,0,0,0,0,0|2,0,0]=4 74 B8R1.11 CCN1N=CC=C1Br F17300 [2,0,0,0,0,0|2,0,0]=4 75 B8R1.11 CCN1N=CC=C1Cl AT15849 [2,0,0,0,0,0|2,0,0]=4 76 B8R1.11 CCN1N=CC=C1O AT14056 [2,0,0,0,0,0|1,0,1]=4 77 B8R1.11 CNC1=CC=NN1C AT14117 [2,0,0,0,0,0|2,0,0]=4 78 B8R1.11 CNC1=CN=CN1C 98139 [2,0,0,0,0,0|2,0,0]=4 79 B8R1.11 CNC1=NC=CN1C AT15602 [2,0,0,0,0,0|2,0,0]=4 80 B8R1.7 CC(=O)C1=CN=CO1 F19037 [2,0,0,0,0,0|2,0,0]=4 81 B8R1.7 CC(=O)C1=COC=N1 AT18593 [2,0,0,0,0,0|1,0,1]=4 82 B8R1.7 N=C(N)C1=CC=CN1 F18689 [2,0,0,0,0,0|2,0,0]=4 83 B10R1.5 CCCN1C=CC=C1C=O AT16217 [1,1,0,0,0,0|0,0,0]=2 84 B10R1.5 CCCN1C=NC=C1C=O AT15577 [1,1,0,0,0,0|1,0,0]=3 85 B10R1.5 CCCN1N=CC=C1C=O AT14284 [1,1,0,0,0,0|1,0,0]=3 86 B10R1.59 CC(=O)C1=CC(N)=CN1C 97921 [1,1,0,0,0,0|0,0,0]=2 87 B10R1.59 NC(=O)C1=CC(Br)=CN1N P13138 [1,1,0,0,0,0|2,0,0]=4 88 B10R1.65 CN1C=CC=C1S(=O)(=O)F AT16173 [1,1,0,0,0,0|2,0,0]=4 89 B10R1.149 COC(=O)C1=CSC=C1C 57777 [1,1,0,0,0,0|2,0,0]=4 90 B10R1.149 COC(=O)C1=NN=CN1C W17759 [1,1,0,0,0,0|2,0,0]=4 91 B10R1.192 CC1=C(C(=O)O)N(C)C=N1 P10547 [1,1,0,0,0,0|2,0,0]=4 92 B10R1.192 CN1N=CC(N)=C1C(=O)O F13673 [1,1,0,0,0,0|2,0,0]=4 93 B10R1.192 CN1N=CC(N)=C1C(N)=O 54579 [1,1,0,0,0,0|2,0,0]=4 94 B10R1.194 CN1C(C(=O)O)=CN=C1Br 91202 [1,1,0,0,0,0|2,0,0]=4 95 B10R1.194 CN1C(C(=O)O)=CN=C1Cl AT20498 [1,1,0,0,0,0|2,0,0]=4 96 B10R1.194 CN1C(F)=CN=C1C(=O)O 50288 [1,1,0,0,0,0|2,0,0]=4 97 B10R1.194 CN1C(F)=CN=C1C(N)=O 50301 [1,1,0,0,0,0|2,0,0]=4 98 B12R1.57 CCC1=C(C(C)=O)C=CC(O)=C1 D88175 [0,1,0,0,0,1|1,0,0]=3 99 B12R1.57 COC1=C(C(C)=O)C=CC(Br)=N1 N13947 [0,1,0,0,0,1|2,0,0]=4 100 B12R1.57 COC1=C(C(C)=O)C=CC(O)=C1 W17789 [0,1,0,0,0,1|2,0,0]=4 101 B12R1.77 COC(=O)C1=C(CBr)C=CN=C1 D80980 [0,1,0,0,0,1|2,0,0]=4 102 B12R1.77 COC(=O)C1=C(CCl)C=NC=C1 90031 [0,1,0,0,0,1|2,0,0]=4 103 B12R1.77 COC(=O)C1=C(CN)N=CC=C1 D87629 [0,1,0,0,0,1|2,0,0]=4 104 B12R1.77 COC(=O)C1=C(OC)C=NC=C1 S10378 [0,1,0,0,0,1|2,0,0]=4 105 B12R1.77 COC(=O)C1=CC=CN=C1CBr 90029 [0,1,0,0,0,1|2,0,0]=4 106 B12R1.77 COC1=C(C(=O)CN)C=CC=C1 C74781 [0,1,0,0,0,1|2,0,0]=4 107 B12R1.77 COC1=C(C(=O)CO)C=CC=C1 AC5663 [0,1,0,0,0,1|2,0,0]=4 108 B12R1.283 CCOC1=C(C(N)=O)C=CC=N1 D75012 [0,1,0,0,0,1|2,0,0]=4 109 B12R1.56 CC(=O)C1=CC(CBr)=C(Br)C=C1 N16965 [0,1,0,0,0,1|2,0,0]=4 110 B12R1.56 CC(=O)C1=CC(CCl)=C(Br)C=C1 F16009 [0,1,0,0,0,1|2,0,0]=4 111 B12R1.56 CC(=O)C1=CC(CO)=C(Br)C=C1 AT15931 [0,1,0,0,0,1|2,0,0]=4 112 B12R1.56 CCN1C=C(C(=O)O)C=CC1=O AT13776 [0,1,0,0,0,1|1,0,0]=3 113 B12R1.56 CCN1N=C(C(=O)O)C=CC1=O AT13814 [0,1,0,0,0,1|1,0,0]=3 114 B12R1.258 CC(=O)C1=NC(N(C)C)=CC=C1 F13170 [0,1,0,0,0,1|2,0,0]=4 115 B12R1.279 CCSC1=CC(C(=O)O)=CC=C1 AT22915 [0,1,0,0,0,1|2,0,0]=4 116 B12R1.279 CNCC1=CC=CC(C(N)=O)=C1 C78630 [0,1,0,0,0,1|2,0,0]=4 117 B12R1.279 NCCC1=CC=CC(C(=O)O)=C1 D87884 [0,1,0,0,0,1|2,0,0]=4 118 B12R1.435 CNC(=O)C1=CC(CN)=CC=C1 A50522 [0,1,0,0,0,1|2,0,0]=4 119 B12R1.435 COC(=O)C1=NC(CN)=CC=C1 AC8758 [0,1,0,0,0,1|2,0,0]=4 120 B12R1.435 COC1=CC=CC(C(=O)CN)=C1 C78086 [0,1,0,0,0,1|2,0,0]=4 121 B12R1.435 COC1=CC=CC(C(=O)CO)=C1 AC7045 [0,1,0,0,0,1|2,0,0]=4 122 B12R1.440 COC1=C(F)C(C(C)=O)=CC=C1 57987 [0,1,0,0,0,1|2,0,0]=4 123 B12R1.453 CC(=O)C1=C(O)C=CC(CCl)=C1 F13165 [0,1,0,0,0,1|2,0,0]=4 124 B12R1.453 CC(=O)C1=C(O)C=CC(CO)=C1 F13145 [0,1,0,0,0,1|2,0,0]=4 125 B12R1.850 O=C(O)C1=CC(Br)=CN1C(F)F W16338 [0,2,0,0,0,0|2,0,0]=4 126 B12R1.1926 CCN1N=C(C)C=C1C(=O)OC F10422 [0,2,0,0,0,0|1,0,0]=3 127 B12R1.263 CC(C)(C)N1N=CC=C1C(=O)O AT14305 [0,2,0,0,0,0|2,0,0]=4 128 B12R1.368 CC(C)N1N=CN=C1C(=O)CCl H11078 [0,2,0,0,0,0|2,0,0]=4 129 B12R1.658 CCN1N=CC(Br)=C1C(=O)OC F30629 [0,2,0,0,0,0|1,0,0]=3 130 B12R1.658 CCN1N=CC(Cl)=C1C(=O)OC F30589 [0,2,0,0,0,0|1,0,0]=3 131 B12R1.658 CCN1N=CC(N)=C1C(=O)OC F51609 [0,2,0,0,0,0|1,0,0]=3 132 B12R1.743 CCN1C(N)=CC=C1C(=O)OC F18443 [0,2,0,0,0,0|0,0,0]=2 133 B12R1.498 CC1=C(C(=O)O)N(C(F)F)C=C1 W16355 [0,2,0,0,0,0|2,0,0]=4 134 B10R1.10 CCNC1=CC=CC(Cl)=C1 L10102 [0,0,1,1,0,0|1,0,1]=4 135 B10R1.10 CCNC1=CC=CC(O)=C1 F16135 [0,0,1,1,0,0|0,0,2]=4 136 B10R1.61 CC(=O)C1=CC=CNC1=O C10188 [0,0,1,1,0,0|1,0,1]=4 137 B10R1.4 CCCC1=C(C)C=CC=C1 T71577 [0,0,1,1,0,0|2,0,0]=4 138 B10R1.4 CCNC1=C(F)C=CC=C1 D87863 [0,0,1,1,0,0|1,0,1]=4 139 B10R1.4 CCNC1=CC=CN=C1O F30124 [0,0,1,1,0,0|1,0,1]=4 140 B10R2.7 C1=NN2CCCOC2=C1 56811 [1,0,0,1,0,0|2,0,0]=4 141 B10R2.32 O=C1CCC2=CNC=C12 F12460 [1,0,0,1,0,0|2,0,0]=4 142 B10R2.32 O=C1CCN2C=NC=C12 C13949 [1,0,0,1,0,0|1,0,0]=3 143 B12R2.1081 C=C1CCCC2=C1C=CC=C2 D87874 [0,0,0,1,0,1|2,0,0]=4 144 B12R2.1081 O=C1CCCC2=NC=CN=C12 P11622 [0,0,0,1,0,1|2,0,0]=4 145 B12R2.1081 O=C1CNCC2=C1C=CC=C2 F12400 [0,0,0,1,0,1|2,0,0]=4 146 B12R2.1081 O=C1NCCC2=C1C=CN=C2 D84896 [0,0,0,1,0,1|2,0,0]=4 147 B12R2.2028 O=C1C[C@H](O)C2=C1C=CC=C2 93243 [0,0,0,1,0,1|2,0,0]=4 148 B12R2.229 O=C1NCCCC2=C1C=CO2 D86986 [0,1,0,1,0,0|2,0,0]=4 149 B12R2.196 O=C1NCCN2C(Br)=CC=C12 P20384 [0,1,0,1,0,0|1,0,0]=3 150 B12R2.203 O=C1CCCN2N=CC(Br)=C12 AT11027 [0,1,0,1,0,0|1,0,0]=3 151 B12R2.203 O=C1NCCN2N=CC(Br)=C12 AT11022 [0,1,0,1,0,0|2,0,0]=4 152 B10R1.31 CCC1=CC=C(C(=O)O)O1 AT17158 [0,0,0,0,1,1|2,0,0]=4 153 B10R1.31 CCN1C=CC([N+](=O)[O-])=N1 D80050 [0,0,0,0,1,1|2,0,0]=4 154 B10R1.31 CCN1C=NC(C(=O)O)=C1 79486 [0,0,0,0,1,1|2,0,0]=4 155 B12R1.75 COC1=CC=CN=C1CC(C)=O F31310 [0,0,0,0,0,2|2,0,0]=4 156 B12R1.438 CC(=O)NC1=CC(CO)=CC=C1 D85913 [0,0,0,0,0,2|2,0,0]=4