0 B11R1.91 N=C(N)COC1=CC=CC=C1 MO07572 [0,0,0,0,0,0|3,0,1]=4 1 B11R1.91 N=C(N)CSC1=CC=CC=C1 SPB05877 [0,0,0,0,0,0|3,0,1]=4 2 B11R1.91 NC(=O)COC1=CC=CC=C1 SPB04334 [0,0,0,0,0,0|2,0,1]=3 3 B11R1.91 NC(=O)NCC1=NC=CC=C1 BTB05401 [0,0,0,0,0,0|3,0,1]=4 4 B11R1.91 NC(=O)NNC1=CC=CC=C1 S14722 [0,0,0,0,0,0|3,0,0]=3 5 B11R1.91 NC(=S)COC1=CC=CC=C1 SPB05907 [0,0,0,0,0,0|2,1,1]=4 6 B11R1.91 NC(=S)CSC1=CC=CC=C1 KM04192 [0,0,0,0,0,0|2,1,1]=4 7 B11R1.91 NC(=S)NNC1=CC=CC=C1 PD00320 [0,0,0,0,0,0|3,1,0]=4 8 B11R1.91 O=C(O)CCC1=CC=CN=C1 HTS01877 [0,0,0,0,0,0|1,0,2]=3 9 B11R1.91 O=C(O)CSC1=NC=CC=C1 BTB05540 [0,0,0,0,0,0|2,0,1]=3 10 B12R1.21 CC(=O)\C=C/C1=CC=[N+](C)C=C1 BTB12919 [0,1,0,0,0,0|2,0,0]=3 11 B12R1.21 CC(O)\C=C/C1=CC=[N+](C)C=C1 JFD01153 [0,1,0,0,0,0|2,0,1]=4 12 B12R1.21 CC1=CC=C(CCC(=O)O)C=C1 BTB14159 [0,1,0,0,0,0|0,0,2]=3 13 B12R1.21 CC1=CC=C(OCC(=O)O)C=C1 RJC00256 [0,1,0,0,0,0|1,0,1]=3 14 B12R1.21 CC1=CC=C(\C=C\[N+](=O)[O-])C=C1 S01418 [0,1,0,0,0,0|1,0,1]=3 15 B12R1.21 NC(=O)COC1=CC=C(Cl)C=C1 SPB05735 [0,1,0,0,0,0|2,0,1]=4 16 B12R1.21 NC(=O)NCC1=CC=C(F)C=C1 S14532 [0,1,0,0,0,0|2,0,1]=4 17 B12R1.21 O=C(O)CSC1=CC=C(Cl)C=C1 RF00560 [0,1,0,0,0,0|1,0,1]=3 18 B12R1.21 O=C(O)CSC1=CC=C(F)C=C1 KM09206 [0,1,0,0,0,0|1,0,1]=3 19 B12R1.21 O=[N+]([O-])\C=C\C1=CC=C(Cl)C=C1 S03529 [0,1,0,0,0,0|1,0,1]=3 20 B12R1.21 O=[N+]([O-])\C=C\C1=CC=C(F)C=C1 S11468 [0,1,0,0,0,0|1,0,1]=3 21 B12R1.27 CC(\C=C\C1=CC=CC=C1)=N/O EN00218 [0,1,0,0,0,0|1,0,0]=2 22 B12R1.27 CCC(=O)NNC1=CC=CC=C1 BTB10204 [0,1,0,0,0,0|3,0,0]=4 23 B12R1.27 COC(=O)NCC1=CC=CC=C1 JFD01099 [0,1,0,0,0,0|1,0,1]=3 24 B12R1.27 NNC(=O)COC1=CC=CC=C1 RH01330 [0,1,0,0,0,0|2,0,1]=4 25 B12R1.27 N\C(COC1=CC=CC=C1)=N/O SPB02646 [0,1,0,0,0,0|2,0,1]=4 26 B12R1.43 C\C(=C/C1=CC=CC=C1)[N+](=O)[O-] S06879 [0,1,0,0,0,0|1,0,1]=3 27 B12R1.43 N[C@H](CC1=CC=CC=C1)C(=O)O SB02005 [0,1,0,0,0,0|0,0,2]=3 28 B12R1.107 CC(=O)NC(C)C1=CC=CC=C1 JFD03490 [0,1,0,0,0,0|2,0,1]=4 29 B12R1.107 CC(=O)N[C@H](C)C1=CC=CC=C1 HTS06398 [0,1,0,0,0,0|2,0,1]=4 30 B12R1.107 NC(=O)CC(=O)C1=CC=CC=C1 CD06497 [0,1,0,0,0,0|1,0,1]=3 31 B12R1.107 NC(=O)NC(=O)C1=CC=CN=C1 RH01549 [0,1,0,0,0,0|3,0,0]=4 32 B12R1.107 NC(CC(=O)O)C1=CC=CC=C1 RH01533 [0,1,0,0,0,0|0,0,2]=3 33 B12R1.125 CC(=O)NCC1=CC=CC=C1Br NRB00715 [0,1,0,0,0,0|2,0,1]=4 34 B12R1.125 CC(O)\C=C\C1=[N+](C)C=CC=C1 JFD01143 [0,1,0,0,0,0|2,0,1]=4 35 B12R1.125 O=[N+]([O-])\C=C\C1=CC=CC=C1Cl S01393 [0,1,0,0,0,0|1,0,1]=3 36 B12R1.226 NC(=O)NCC1=CC(Cl)=CC=C1 S12185 [0,1,0,0,0,0|2,0,1]=4 37 B12R1.226 O=[N+]([O-])\C=C\C1=CC=CC(Cl)=C1 S05525 [0,1,0,0,0,0|1,0,1]=3 38 B12R1.226 O=[N+]([O-])\C=C\C1=CC=CC(F)=C1 S14126 [0,1,0,0,0,0|1,0,1]=3 39 B12R1.891 NS(=O)(=O)\C=C\C1=CC=CC=C1 CD01301 [0,1,0,0,0,0|1,0,1]=3 40 B12R2.24 ClC1=CC2=C(C=C1)N=CC=C2 AC31488 [0,0,0,1,0,0|3,0,0]=4 41 B12R2.24 O=C1COC2=CC=CC=C2O1 RH00750 [0,0,0,1,0,0|1,0,1]=3 42 B12R2.24 O=C1CSC2=C(C=CC=C2)N1 RB00326 [0,0,0,1,0,0|2,0,1]=4 43 B12R2.2403 O=S1(=O)C=CC2=C1C=CC=C2 MWP00042 [0,0,0,1,0,0|1,0,1]=3 44 B10R1.18 NC(=S)CC1=CC=CC=C1 DP01377 [0,0,0,0,1,0|1,1,1]=4 45 B10R1.66 O=C(O)CCC1=CC=CS1 RJC01494 [0,0,0,0,1,0|1,0,2]=4 46 B10R1.66 O=[N+]([O-])\C=C\C1=CSC=C1 S10991 [0,0,0,0,1,0|2,0,1]=4 47 B12R1.252 CC(=O)N\N=C\C1=CC=CC=C1 BTB12720 [0,0,0,0,0,1|2,0,0]=3 48 B12R1.252 N=C(N)N\N=C\C1=CC=CC=C1 JFD01134 [0,0,0,0,0,1|3,0,0]=4 49 B12R1.252 NC(=O)NCCC1=CC=CC=C1 RJC03754 [0,0,0,0,0,1|1,0,2]=4 50 B12R1.252 NC(=S)N\N=C\C1=CC=CC=C1 SPB03333 [0,0,0,0,0,1|2,1,0]=4 51 B12R1.252 NC(N)=N\N=C\C1=CC=CC=C1 JFD00743 [0,0,0,0,0,1|3,0,0]=4 52 B12R1.252 NC(N)=N\N=C\C1=CC=CC=C1 NRB04482 [0,0,0,0,0,1|3,0,0]=4 53 B12R1.252 O=C(O)CCCC1=CC=CC=C1 SB02007 [0,0,0,0,0,1|0,0,2]=3 54 B12R1.252 O=C(O)CCOC1=CC=CC=C1 RJC00749 [0,0,0,0,0,1|0,0,2]=3 55 B12R1.252 O=C(O)CCSC1=CC=CC=C1 JFD00825 [0,0,0,0,0,1|0,0,2]=3 56 B12R1.252 O=C(O)CSCC1=CC=CC=C1 CD04055 [0,0,0,0,0,1|0,0,2]=3 57 B11R1.40 N\C(CC1=CC=CC=C1)=N/O S01215 [1,1,0,0,0,0|1,0,1]=4 58 B11R1.40 O=C(NO)NC1=CC=CC=C1 JFD01119 [1,1,0,0,0,0|2,0,0]=4 59 B11R1.20 CC(=O)NC1=CC=C(Br)C=C1 KM05555 [0,1,0,0,1,0|2,0,0]=4 60 B11R1.20 CC(=O)NC1=CC=C(F)C=C1 DP01919 [0,1,0,0,1,0|2,0,0]=4 61 B11R1.20 CC(=O)NC1=CC=C(I)C=C1 RH00230 [0,1,0,0,1,0|2,0,0]=4 62 B11R1.20 CC1=CC=C(CC(=O)O)C=C1 MB00106 [0,1,0,0,1,0|0,0,1]=3 63 B11R1.20 CC1=CC=C(NC(N)=O)C=C1 JA00151 [0,1,0,0,1,0|2,0,0]=4 64 B11R1.20 NC(=O)NC1=CC=C(Cl)C=C1 S04036 [0,1,0,0,1,0|2,0,0]=4 65 B11R1.20 O=C(O)CC1=CC=C(Br)C=C1 TL00410 [0,1,0,0,1,0|0,0,1]=3 66 B11R1.20 O=C(O)CC1=CC=C(F)C=C1 RH01845 [0,1,0,0,1,0|0,0,1]=3 67 B11R1.36 N[C@@H](C(=O)O)C1=CC=CC=C1 JFD03710 [0,1,0,0,1,0|0,0,1]=3 68 B11R1.36 O=C(O)C(O)C1=CC=CC=C1 JFD03933 [0,1,0,0,1,0|0,0,1]=3 69 B11R1.86 CC(=O)NC1=C(Br)C=CC=C1 NRB00708 [0,1,0,0,1,0|2,0,0]=4 70 B11R1.86 CC(=O)NC1=C(F)C=CC=C1 SPB06387 [0,1,0,0,1,0|2,0,0]=4 71 B11R1.86 CC(=O)NC1=C(I)C=CC=C1 NRB00707 [0,1,0,0,1,0|2,0,0]=4 72 B11R1.86 O=C(O)CC1=CC=CC=C1I NRB00709 [0,1,0,0,1,0|0,0,1]=3 73 B11R1.157 CC(=O)NC1=CC=CC(Cl)=C1 MB00204 [0,1,0,0,1,0|2,0,0]=4 74 B11R1.157 O=C(O)CC1=CC(Br)=CN=C1 BTB14052 [0,1,0,0,1,0|1,0,1]=4 75 B13R1.45 C\C(=N/NC(N)=O)C1=CC=CC=C1 NRB04544 [0,1,0,0,0,1|2,0,0]=4 76 B13R1.45 NC(=O)CNC(=O)C1=CC=CC=C1 RJC02447 [0,1,0,0,0,1|1,0,1]=4 77 B13R1.45 O=C(O)CSC(=S)C1=CC=CC=C1 S01990 [0,1,0,0,0,1|0,0,1]=3 78 B13R1.158 NC(=O)N\N=C\C1=CC=CC=C1Cl RDR00524 [0,1,0,0,0,1|2,0,0]=4 79 B13R1.158 O=C(O)CCNC1=CC=CC=C1Cl RH00850 [0,1,0,0,0,1|0,0,2]=4 80 B13R1.351 CC(NCC1=CC=CC=C1)C(=O)O XBX00173 [0,1,0,0,0,1|0,0,2]=4 81 B13R1.513 CC1=CC=C(OCCC(=O)O)C=C1 RJC00750 [0,1,0,0,0,1|0,0,2]=4 82 B13R1.513 CC1=CC=C(SCCC(=O)O)C=C1 JFD00826 [0,1,0,0,0,1|0,0,2]=4 83 B13R1.513 NC(=O)N\N=C\C1=CC=C(Cl)C=C1 RDR00526 [0,1,0,0,0,1|2,0,0]=4 84 B13R1.513 O=C(O)CCNC1=CC=C(Cl)C=C1 RH01022 [0,1,0,0,0,1|0,0,2]=4 85 B13R1.513 O=C(O)CCOC1=CC=C(Cl)C=C1 RJC00752 [0,1,0,0,0,1|0,0,2]=4 86 B13R1.513 O=C(O)CCOC1=CC=C(F)C=C1 SEW01421 [0,1,0,0,0,1|0,0,2]=4 87 B13R1.513 O=C(O)COCC1=CC=C(Br)C=C1 HTS11100 [0,1,0,0,0,1|0,0,2]=4 88 B13R1.3 COC1=CC=C(\C=C\[N+](=O)[O-])C=C1 S01396 [0,2,0,0,0,0|1,0,1]=4 89 B13R1.3 CSC1=CC=C(\C=C\[N+](=O)[O-])C=C1 S10015 [0,2,0,0,0,0|1,0,1]=4 90 B13R1.132 NC(=O)CC(=O)C1=CC=C(F)C=C1 CD11531 [0,2,0,0,0,0|1,0,1]=4 91 B13R1.132 NC(CC(=O)O)C1=CC=C(Cl)C=C1 KM08205 [0,2,0,0,0,0|0,0,2]=4 92 B13R1.133 C\C(=C/C1=CC=C(Cl)C=C1)[N+](=O)[O-] S04023 [0,2,0,0,0,0|1,0,1]=4 93 B13R1.133 C\C(=C/C1=CC=C(F)C=C1)[N+](=O)[O-] S11474 [0,2,0,0,0,0|1,0,1]=4 94 B13R1.164 O=C(O)CCC1=CC=C(Cl)C=C1Cl SEW04678 [0,2,0,0,0,0|0,0,2]=4 95 B13R1.164 O=C(O)CSC1=CC=C(Cl)C=C1Cl BTB08747 [0,2,0,0,0,0|1,0,1]=4 96 B13R1.164 O=C(O)CSC1=CC=C(F)C=C1Cl BTB08730 [0,2,0,0,0,0|1,0,1]=4 97 B13R1.164 O=[N+]([O-])\C=C\C1=CC=C(Cl)C=C1Cl S01394 [0,2,0,0,0,0|1,0,1]=4 98 B13R1.511 CC(=O)\C=C\C1=CC(Cl)=C(Cl)C=C1 CD11322 [0,2,0,0,0,0|1,0,0]=3 99 B13R1.511 CC1=C(Cl)C=C(OCC(=O)O)C=C1 JFD02894 [0,2,0,0,0,0|1,0,1]=4 100 B13R1.511 O=[N+]([O-])\C=C\C1=CC=C(Cl)C(Cl)=C1 S12121 [0,2,0,0,0,0|1,0,1]=4 101 B13R1.42 CCOC(=O)NCC1=CC=CC=C1 DSHS00133 [0,2,0,0,0,0|1,0,1]=4 102 B13R1.135 CC(=C/C1=CC=CC=C1)\C(C)=N\O NRB01487 [0,2,0,0,0,0|1,0,0]=3 103 B13R1.135 C\C(=N/O)C(=O)NC1=CC=CC=C1 BTBG00175 [0,2,0,0,0,0|2,0,0]=4 104 B13R1.202 C\C(=C/C1=CC=CC=C1Cl)[N+](=O)[O-] S03994 [0,2,0,0,0,0|1,0,1]=4 105 B13R1.418 N#CC(CC1=CC=CC=C1)C(=O)O BTB11640 [0,2,0,0,0,0|0,0,2]=4 106 B13R1.418 N#C\C(=C/C1=CC=CC=C1)C(=O)O JFD03250 [0,2,0,0,0,0|0,0,0]=2 107 B13R1.418 N#C\C(=C/C1=CC=CC=C1)C(N)=O BTB09600 [0,2,0,0,0,0|1,0,0]=3 108 B13R1.418 N#C\C(=C/C1=NC=CC=C1)C(N)=O RB00244 [0,2,0,0,0,0|2,0,0]=4 109 B13R1.418 N#C\C(=C\C1=CC=NC=C1)C(N)=O RB00243 [0,2,0,0,0,0|2,0,0]=4 110 B13R1.90 COC1=C(CCC(=O)O)C=CC=C1 BTB02522 [0,2,0,0,0,0|0,0,2]=4 111 B13R1.150 CC1=C(SCC(=O)O)C=CC=C1Cl BTB08831 [0,2,0,0,0,0|1,0,1]=4 112 B13R1.150 O=C(O)CSC1=C(Cl)C(Cl)=CC=C1 BTB08713 [0,2,0,0,0,0|1,0,1]=4 113 B13R1.3787 O=[N+]([O-])\C=C\C1=C(Cl)C=CC=C1Cl S01398 [0,2,0,0,0,0|1,0,1]=4 114 B13R1.3787 O=[N+]([O-])\C=C\C1=C(F)C=CC=C1Cl S09275 [0,2,0,0,0,0|1,0,1]=4 115 B13R1.643 COC1=CC=CC(\C=C\[N+](=O)[O-])=C1 S12156 [0,2,0,0,0,0|1,0,1]=4 116 B11R1.167 CC1=CC(C(=O)O)=C(I)C=C1 BTB11559 [0,0,1,1,0,0|1,0,1]=4 117 B11R1.167 O=C(O)C1=C(I)C=CC(Cl)=C1 BTB11561 [0,0,1,1,0,0|2,0,0]=4 118 B11R2.1 O=C1SNC2=CC=CC=C12 BTB03127 [1,0,0,1,0,0|2,0,0]=4 119 B11R2.10 OC1=NC2=C(C=CC=C2)S1 AC40197 [0,0,0,1,1,0|1,1,0]=4 120 B13R2.10 CC1=NC(C2=CC=CC=C2)=CS1 CD00563 [0,0,0,1,0,1|2,0,0]=4 121 B13R2.10 CC1=NC(C2=CC=CC=C2)=CS1 RF02932 [0,0,0,1,0,1|2,0,0]=4 122 B13R2.10 NC1=NC(C2=CC=CC=C2)=CS1 CD00472 [0,0,0,1,0,1|2,0,0]=4 123 B13R2.10 O=C1CC(C2=CC=CC=C2)=NO1 RF00778 [0,0,0,1,0,1|2,0,0]=4 124 B13R2.10 OC1=NC(C2=CC=CC=C2)=CS1 RF03025 [0,0,0,1,0,1|1,0,0]=3 125 B13R2.10 OC1=NC(C2=CC=CC=C2)=NN1 JM00247 [0,0,0,1,0,1|2,0,0]=4 126 B13R2.10 SC1=NN=C(C2=CC=CC=C2)O1 NRB00926 [0,0,0,1,0,1|1,1,0]=4 127 B13R2.72 CC(=O)C1=CSC2=CC=CC=C21 S10994 [0,0,0,1,0,1|1,0,0]=3 128 B13R2.72 N=C(N)C1=CSC2=C1C=CC=C2 CC12331 [0,0,0,1,0,1|2,0,0]=4 129 B13R2.72 NC(=O)C1=CCC2=C1C=CC=C2 SEW05817 [0,0,0,1,0,1|1,0,0]=3 130 B13R2.72 O=C(O)C1=C2C=CC=CC2=NO1 PD00830 [0,0,0,1,0,1|1,0,0]=3 131 B13R2.72 O=C(O)C1=CNC2=C1C=CC=C2 CC12701 [0,0,0,1,0,1|0,0,0]=2 132 B13R2.72 O=C(O)C1=CSC2=C1C=CC=C2 CC12301 [0,0,0,1,0,1|0,0,0]=2 133 B13R2.3791 NC1=CC2=C(C=C1)C=CS2(=O)=O MWP00044 [0,1,0,1,0,0|1,0,1]=4 134 B13R2.32 CC1=COC2=CC=CC=C2C1=O BTB12529 [0,1,0,1,0,0|2,0,0]=4 135 B13R2.32 O=C1C(Br)=COC2=C1C=CC=C2 RF01262 [0,1,0,1,0,0|2,0,0]=4 136 B13R2.57 OCC1=NC2=C(C=CC=C2)C=C1 CC04409 [0,1,0,1,0,0|1,0,0]=3 137 B13R2.369 CC1=NC2=C(C=CC=C2)NC1=O XBX00029 [0,1,0,1,0,0|2,0,0]=4 138 B13R2.369 CC1=NC2=CC=CC=C2N=C1O RF02078 [0,1,0,1,0,0|2,0,0]=4 139 B13R2.369 OC1=C(O)N=C2C=CC=CC2=N1 MGH00027 [0,1,0,1,0,0|2,0,0]=4 140 B13R2.435 CC(=O)C1=NC2=CC=CC=C2S1 SEW02805 [0,1,0,1,0,0|2,0,0]=4 141 B13R2.435 O=C(O)C1=CC2=C(C=CC=C2)N1 CC12801 [0,1,0,1,0,0|0,0,0]=2 142 B13R2.435 O=C(O)C1=CC2=C(C=CC=C2)O1 CC06601 [0,1,0,1,0,0|0,0,0]=2 143 B13R2.435 O=C(O)C1=CC2=C(C=CC=C2)S1 CC12201 [0,1,0,1,0,0|0,0,0]=2 144 B13R2.435 O=C(O)C1CC2=C(C=CC=C2)C1 KM06597 [0,1,0,1,0,0|0,0,2]=4 145 B13R2.435 O=C(O)C1CC2=C(C=CC=C2)N1 BTB14322 [0,1,0,1,0,0|0,0,2]=4 146 B13R2.435 O=C(O)C1CC2=C(C=CC=C2)O1 CC23901 [0,1,0,1,0,0|0,0,2]=4 147 B13R2.328 CC1=CC(=O)C2=CC=CC=C2O1 JFD02612 [0,1,0,1,0,0|1,0,0]=3 148 B13R2.328 CC1=CC(O)=NC2=C1C=CC=C2 AC12157 [0,1,0,1,0,0|1,0,0]=3 149 B13R2.328 CC1=NC2=C(C=CC=C2)C(O)=C1 BTB01126 [0,1,0,1,0,0|2,0,0]=4 150 B13R2.328 O=C1NC(=O)C2=CC=CC=C2N1 JFD03657 [0,1,0,1,0,0|2,0,0]=4 151 B13R2.328 OC1=CC(O)=C2C=CC=CC2=N1 AC13220 [0,1,0,1,0,0|1,0,0]=3 152 B13R2.328 OC1=NC(O)=C2C=CC=CC2=N1 BTB02356 [0,1,0,1,0,0|2,0,0]=4 153 B13R2.162 CC1=NC2=C(Cl)C=CC=C2C=C1 RJC01118 [0,1,0,1,0,0|2,0,0]=4 154 B13R2.162 CC1=NC2=C(I)C=CC=C2C=C1 BTB12804 [0,1,0,1,0,0|2,0,0]=4 155 B13R2.3683 CC1=CC2=CC=C(F)C=C2C=C1 RH01072 [0,1,0,1,0,0|2,0,0]=4 156 B13R2.3683 CC1=CC=C2C=C(F)C=CC2=N1 BTB02593 [0,1,0,1,0,0|2,0,0]=4 157 B13R2.3683 CC1=CC=C2OC(=O)C=CC2=C1 SB00764 [0,1,0,1,0,0|0,0,0]=2 158 B13R2.3683 CC1=NC2=CC=C(Cl)C=C2C=C1 RJC01119 [0,1,0,1,0,0|2,0,0]=4 159 B13R1.337 O=C(O)CSCCC1=CC=CC=C1 RJC01304 [0,0,0,0,0,2|0,0,2]=4 160 B13R1.337 O=C(O)CS\C=C\C1=CC=CC=C1 S11590 [0,0,0,0,0,2|0,0,0]=2