0 B12R1.252 CC(=CCOC1=CC=CC=C1)C S134643 [0,0,0,0,0,0|3,0,1]=4 1 B12R1.252 CC(=O)C=NNC1=CC=CC=C1 S364789 [0,0,0,0,0,0|3,0,1]=4 2 B12R1.252 CC(=O)CCSC1=CC=CC=C1 S635030 [0,0,0,0,0,0|2,0,0]=2 3 B12R1.252 CC(=O)CSCC1=CC=CC=C1 S646199 [0,0,0,0,0,0|2,0,0]=2 4 B12R1.252 CC(=O)N/N=C/C1=CC=CC=C1 S872245 [0,0,0,0,0,0|3,0,1]=4 5 B12R1.252 CC(=O)NCCC1=CC=CC=C1 S581887 [0,0,0,0,0,0|2,0,0]=2 6 B12R1.252 CC(=O)OCCC1=NC=CC=C1 PH006794 [0,0,0,0,0,0|3,0,0]=3 7 B12R1.252 CC(=O)O[Hg]CC1=CC=CC=C1 S881120 [0,0,0,0,0,0|3,0,0]=3 8 B12R1.252 CC(C)CCNC1=CC=CC=C1 S705780 [0,0,0,0,0,0|3,0,1]=4 9 B12R1.252 CC(C)CNCC1=CC=CC=C1 CBR01593 [0,0,0,0,0,0|3,0,1]=4 10 B12R1.252 CC(O)C/N=C/C1=CC=CC=C1 PH009580 [0,0,0,0,0,0|2,0,2]=4 11 B12R1.252 CC(O)CCCC1=CC=CC=C1 PH000677 [0,0,0,0,0,0|1,0,1]=2 12 B12R1.252 CC(O)CCSC1=CC=CC=C1 T233005 [0,0,0,0,0,0|2,0,1]=3 13 B12R1.252 CC(O)CNCC1=CC=CC=C1 PH009735 [0,0,0,0,0,0|2,0,1]=3 14 B12R1.252 CC(O)COCC1=CC=CC=C1 S376620 [0,0,0,0,0,0|2,0,1]=3 15 B12R1.252 C[C@H](O)CNCC1=CC=CC=C1 PH007995 [0,0,0,0,0,0|2,0,1]=3 16 B12R1.252 N=C(N)CCCC1=CC=CC=N1 PH015391 [0,0,0,0,0,0|3,0,0]=3 17 B12R1.252 N=C(N)NCCC1=CC=CC=C1 S370282 [0,0,0,0,0,0|3,0,0]=3 18 B12R1.252 NC(=O)CCCC1=CC=CC=C1 S669202 [0,0,0,0,0,0|1,0,0]=1 19 B12R1.252 NC(=O)CSCC1=CC=CC=C1 S614386 [0,0,0,0,0,0|2,0,0]=2 20 B12R1.252 NC(=O)NCCC1=CC=CC=C1 PH010316 [0,0,0,0,0,0|2,0,0]=2 21 B12R1.252 NC(=S)NCCC1=CC=CC=C1 PH011268 [0,0,0,0,0,0|2,1,0]=3 22 B12R1.252 O=C(Cl)CCCC1=CC=CC=C1 PH000271 [0,0,0,0,0,0|1,0,0]=1 23 B12R1.252 O=C(O)CCNC1=CC=CC=C1 R155780 [0,0,0,0,0,0|1,0,0]=1 24 B12R1.252 O=C(O)CCSC1=CC=CC=C1 L305855 [0,0,0,0,0,0|1,0,0]=1 25 B12R1.252 O=C(O)CC[Te]C1=CC=CC=C1 S949442 [0,0,0,0,0,0|1,0,0]=1 26 B12R1.252 O=C(O)CNCC1=NC=CC=C1 PH014769 [0,0,0,0,0,0|2,0,0]=2 27 B12R1.252 [SiH](C)(C)CCCC1=CC=CC=C1 S829870 [0,0,0,0,0,0|2,1,0]=3 28 B11R1.28 C#CCCCC1=CC=CC=C1 CDS001437 [1,0,0,0,0,0|1,0,1]=3 29 B11R1.28 C#CCOCC1=CC=CC=C1 T268720 [1,0,0,0,0,0|2,0,1]=4 30 B11R1.28 C/C=C/COC1=CC=CC=C1 S767832 [1,0,0,0,0,0|2,0,1]=4 31 B11R1.28 C/C=C/CSC1=CC=CC=C1 S746207 [1,0,0,0,0,0|2,0,1]=4 32 B11R1.28 C=CCNCC1=CC=CC=C1 ANV00005 [1,0,0,0,0,0|2,0,0]=3 33 B11R1.28 C=CCNCC1=CC=CC=C1 CBR01347 [1,0,0,0,0,0|2,0,0]=3 34 B11R1.28 C=CCNCC1=NC=CC=C1 CDS020991 [1,0,0,0,0,0|3,0,0]=4 35 B11R1.28 CNCCCC1=CC=CC=C1 CDS006632 [1,0,0,0,0,0|2,0,0]=3 36 B11R1.28 COCCOC1=CC=CC=C1 S793000 [1,0,0,0,0,0|3,0,0]=4 37 B11R1.28 COCCSC1=CC=CC=C1 TMT00668 [1,0,0,0,0,0|3,0,0]=4 38 B11R1.28 CSCCOC1=CC=CC=C1 S697990 [1,0,0,0,0,0|3,0,0]=4 39 B11R1.28 Cl/C=C/CSC1=CC=CC=C1 S722243 [1,0,0,0,0,0|2,0,1]=4 40 B11R1.28 ClCCCSC1=CC=CC=C1 S799211 [1,0,0,0,0,0|2,0,1]=4 41 B11R1.28 ClCCNCC1=CC=CC=C1 S377872 [1,0,0,0,0,0|2,0,1]=4 42 B11R1.28 N#CCOCC1=CC=CC=C1 S240400 [1,0,0,0,0,0|2,0,1]=4 43 B11R1.28 NCCCNC1=CC=CC=C1 CDS021448 [1,0,0,0,0,0|2,0,1]=4 44 B11R1.28 NCCCOC1=CC=CC=C1 PH010546 [1,0,0,0,0,0|2,0,1]=4 45 B11R1.28 NCCCOC1=CC=CC=C1 VBP00077 [1,0,0,0,0,0|2,0,1]=4 46 B11R1.28 NNCCCC1=CC=NC=C1 PH019436 [1,0,0,0,0,0|3,0,0]=4 47 B11R1.28 NNCCCC1=NC=CC=C1 PH019447 [1,0,0,0,0,0|3,0,0]=4 48 B11R1.28 NOCCOC1=CC=CC=C1 CDS015326 [1,0,0,0,0,0|3,0,0]=4 49 B11R1.28 O/N=C/CCC1=CC=CC=C1 PH009095 [1,0,0,0,0,0|1,0,1]=3 50 B11R1.28 OCC/N=C/C1=CC=CC=C1 PH007114 [1,0,0,0,0,0|1,0,2]=4 51 B11R1.28 OCCCNC1=NC=CC=C1 EME00343 [1,0,0,0,0,0|2,0,1]=4 52 B11R1.28 OCCCSC1=CC=CC=C1 S799238 [1,0,0,0,0,0|1,0,1]=3 53 B11R1.28 OCCNCC1=NC=CC=C1 PH014542 [1,0,0,0,0,0|2,0,1]=4 54 B13R1.45 C(=C/C(=O)C1=CC=CC=C1)\C(=O)O R152099 [0,1,0,0,0,0|0,0,3]=4 55 B13R1.45 CC(=O)CCC(=O)C1=CC=CC=C1 PH010963 [0,1,0,0,0,0|1,0,1]=3 56 B13R1.45 CC(=O)OCC(=O)C1=CC=CC=C1 T291145 [0,1,0,0,0,0|2,0,1]=4 57 B13R1.45 CC(=O)OCC(C)C1=CC=CC=C1 S528323 [0,1,0,0,0,0|2,0,0]=3 58 B13R1.45 CC(CCC(=O)O)C1=CC=CC=C1 S427314 [0,1,0,0,0,0|0,0,0]=1 59 B13R1.45 CN(C)CCC(O)C1=CC=CC=C1 PH009924 [0,1,0,0,0,0|3,0,0]=4 60 B13R1.45 NC(=O)CNC(=O)C1=CC=CC=C1 R549444 [0,1,0,0,0,0|2,0,1]=4 61 B13R1.45 O=C(O)CCC(=O)C1=CC=CC=C1 S39102 [0,1,0,0,0,0|0,0,1]=2 62 B13R1.45 O=C(O)COC(=O)C1=CC=CN=C1 R738832 [0,1,0,0,0,0|2,0,1]=4 63 B13R1.149 O=C(O)CSCC1=CC(=CC=C1)Br EME00137 [0,1,0,0,0,0|1,0,0]=2 64 B13R1.158 CC1=CC=CC=C1CCCC(=O)O R245283 [0,1,0,0,0,0|0,0,0]=1 65 B13R1.158 CC1=CC=CC=C1SCCC(=O)O S849561 [0,1,0,0,0,0|1,0,0]=2 66 B13R1.158 N=C(N)CCCC1=C(C=CC=C1)Cl PH015537 [0,1,0,0,0,0|2,0,0]=3 67 B13R1.158 NC(=O)CCOC1=C(C=CC=C1)F EME00439 [0,1,0,0,0,0|2,0,0]=3 68 B13R1.158 NC1=CC=CC=C1CCCC(=O)O PH003105 [0,1,0,0,0,0|0,0,0]=1 69 B13R1.158 O=C(O)CCNC1=C(C=CC=C1)Cl PH011647 [0,1,0,0,0,0|1,0,0]=2 70 B13R1.348 C=C(Br)CN(C)CC1=CC=CC=C1 PH012663 [0,1,0,0,0,0|3,0,0]=4 71 B13R1.348 CC(=CC1=CC=CC=C1)CC(=O)N PH011402 [0,1,0,0,0,0|1,0,2]=4 72 B13R1.348 CC(CC1=CC=CC=C1)NC(=S)N L259071 [0,1,0,0,0,0|2,1,0]=4 73 B13R1.348 CN(C)CC(Cl)CC1=CC=CC=C1 PH012586 [0,1,0,0,0,0|3,0,0]=4 74 B13R1.348 CN(CC(=O)O)CC1=CC=CC=N1 CBR00611 [0,1,0,0,0,0|2,0,0]=3 75 B13R1.348 CN(CC(=O)O)CC1=CC=CN=C1 CBR00618 [0,1,0,0,0,0|2,0,0]=3 76 B13R1.348 CN(CC(=O)O)CC1=CC=NC=C1 CBR01218 [0,1,0,0,0,0|2,0,0]=3 77 B13R1.348 C[C@H](CC1=CC=CC=C1)NC(=O)N PH008163 [0,1,0,0,0,0|2,0,0]=3 78 B13R1.348 NC(=O)NC(=O)CC1=CC=CC=C1 T332364 [0,1,0,0,0,0|2,0,1]=4 79 B13R1.351 C/C(=N\NC1=CC=CC=C1)/C(=O)O R260630 [0,1,0,0,0,0|2,0,1]=4 80 B13R1.351 CC(=O)C(=O)OCC1=CC=CC=C1 PH009541 [0,1,0,0,0,0|2,0,1]=4 81 B13R1.351 CC(CSC1=CC=CC=C1)C(=O)O PH010131 [0,1,0,0,0,0|1,0,0]=2 82 B13R1.351 C[C@H](SCC1=CC=CC=C1)C(=O)O PH017935 [0,1,0,0,0,0|1,0,0]=2 83 B13R1.351 O=C(O)C(=O)CCC1=CC=CC=C1 CDS007841 [0,1,0,0,0,0|0,0,1]=2 84 B13R1.513 CC1=CC=C(C=C1)CCCC(=O)O S532649 [0,1,0,0,0,0|0,0,0]=1 85 B13R1.513 CC1=CC=C(C=C1)CSCC(=O)O EME00118 [0,1,0,0,0,0|1,0,0]=2 86 B13R1.513 CN(C)CCCC1=CC=C(C=C1)N CDS004275 [0,1,0,0,0,0|3,0,0]=4 87 B13R1.513 NC(=O)CCCC1=CC=C(C=C1)Br S561223 [0,1,0,0,0,0|1,0,0]=2 88 B13R1.513 NC(=O)CCSC1=CC=C(C=C1)Cl S44475 [0,1,0,0,0,0|2,0,0]=3 89 B13R1.513 O=C(O)CCCC1=CC=C(C=C1)Br JRD0697 [0,1,0,0,0,0|0,0,0]=1 90 B13R1.513 O=C(O)CCCC1=CC=C(C=C1)Cl PH005128 [0,1,0,0,0,0|0,0,0]=1 91 B13R1.513 O=C(O)CCSC1=CC=C(C=C1)Cl PH009791 [0,1,0,0,0,0|1,0,0]=2 92 B13R1.513 O=C(O)CC[Te]C1=CC=C(C=C1)Br S50319 [0,1,0,0,0,0|1,0,0]=2 93 B13R1.718 COC(=O)CCCC1=CC=CC=C1 PH010421 [0,1,0,0,0,0|0,0,0]=1 94 B13R1.718 COC(=O)CCNC1=NC=CC=C1 EME00312 [0,1,0,0,0,0|2,0,0]=3 95 B13R1.718 COC(=O)CCOC1=CC=CC=C1 S363723 [0,1,0,0,0,0|1,0,0]=2 96 B13R1.718 COC(=O)CCSC1=CC=CC=C1 S614378 [0,1,0,0,0,0|1,0,0]=2 97 B13R1.718 COC(=O)CSCC1=CC=CC=C1 S614149 [0,1,0,0,0,0|1,0,0]=2 98 B13R1.718 COC(=O)NNCC1=CC=CC=C1 PH007736 [0,1,0,0,0,0|2,0,0]=3 99 B13R1.718 C[C@@H](CO)COCC1=CC=CC=C1 T252972 [0,1,0,0,0,0|2,0,1]=4 100 B13R1.718 O=C(CBr)NCCC1=CC=CC=C1 CDS006204 [0,1,0,0,0,0|2,0,0]=3 101 B13R1.718 O=C(CCl)NCCC1=CC=CC=C1 R397792 [0,1,0,0,0,0|2,0,0]=3 102 B13R1.3523 CS(=O)(=O)CCOC1=CC=CC=C1 PH007511 [0,1,0,0,0,0|2,0,1]=4 103 B13R1.3523 CS(=O)(=O)NCCC1=CC=CC=C1 PH004503 [0,1,0,0,0,0|2,0,1]=4 104 B13R1.3523 O=S(=O)([O-])CCOC1=CC=CC=C1 S588431 [0,1,0,0,0,0|2,0,1]=4 105 B13R2.10 O=C1CN=C(O1)C2=CC=CC=C2 S301604 [0,0,0,1,0,0|1,0,1]=3 106 B13R2.10 O=C1CN=C(O1)C2=CC=CC=C2 S554243 [0,0,0,1,0,0|1,0,1]=3 107 B13R2.10 O=C1CSC(N1)C2=CC=CC=C2 PH010364 [0,0,0,1,0,0|2,0,0]=3 108 B13R2.10 O=C1NN=C(O1)C2=CC=CC=C2 S392367 [0,0,0,1,0,0|2,0,1]=4 109 B13R2.10 S=C1NCC(S1)C2=CC=CC=C2 PH006997 [0,0,0,1,0,0|1,2,0]=4 110 B13R2.72 NC(=O)N1CCC2=CC=CC=C12 T325570 [0,0,0,1,0,0|2,0,0]=3 111 B13R2.72 NC(=S)N1CCC2=C1C=CC=C2 CBR00555 [0,0,0,1,0,0|2,1,0]=4 112 B13R2.72 O=C(O)C1=C2C=CC=CC2=NO1 CDS016073 [0,0,0,1,0,0|2,0,1]=4 113 B13R2.72 O=C(O)C1=CCC2=C1C=CC=C2 MNO000013 [0,0,0,1,0,0|0,0,2]=3 114 B13R2.72 O=C(O)C1=CSC2=C1C=CC=C2 PH006834 [0,0,0,1,0,0|1,0,2]=4 115 B13R2.72 O=C(O)C1=NOC2=CC=CC=C12 BBO000747 [0,0,0,1,0,0|2,0,1]=4 116 B13R2.72 O=C(O)C1=NOC2=CC=CC=C12 CDS009986 [0,0,0,1,0,0|2,0,1]=4 117 B13R2.72 O=C(O)C1CCC2=CC=CC=C12 CDS014135 [0,0,0,1,0,0|0,0,0]=1 118 B13R2.72 O=C(O)C1NCC2=CC=CC=C12 CDS008978 [0,0,0,1,0,0|1,0,0]=2 119 B13R2.163 O=C1CCCC2=C(C1)C=CC=C2 T203084 [0,0,0,1,0,0|1,0,0]=2 120 B13R2.163 O=C1CCCC2=CC=CC=C2N1 T167568 [0,0,0,1,0,0|1,0,0]=2 121 B13R2.163 O=C1CCNC2=CC=CC=C2N1 T324922 [0,0,0,1,0,0|2,0,0]=3 122 B13R2.163 OC1CCCC2=C(C1)C=CC=C2 S58158 [0,0,0,1,0,0|1,0,1]=3 123 B13R2.423 O=C(O)C1CC1C2=CC=CC=N2 CDS022741 [0,0,0,1,0,0|1,0,0]=2 124 B13R2.423 O=C([O-])C1OC1C2=CC=CC=C2 S354562 [0,0,0,1,0,0|1,0,1]=3 125 B13R2.3122 O=S1(=O)CCNC2=CC=CC=C12 T324140 [0,0,0,1,0,0|2,0,1]=4 126 B11R1.91 C(=C\C1=CC=CC=C1)\C(=O)[O-] S303518 [0,0,0,0,1,0|0,0,3]=4 127 B11R1.91 C=C(C)CNC1=CC=CC=C1 S352047 [0,0,0,0,1,0|3,0,0]=4 128 B11R1.91 C=C(C)CSC1=CC=CC=C1 S614203 [0,0,0,0,1,0|3,0,0]=4 129 B11R1.91 C=C(Cl)CNC1=CC=CC=C1 PH010554 [0,0,0,0,1,0|3,0,0]=4 130 B11R1.91 C=C(Cl)CSC1=CC=CC=C1 S767883 [0,0,0,0,1,0|3,0,0]=4 131 B11R1.91 CC(=O)CSC1=CC=CC=C1 PH011676 [0,0,0,0,1,0|2,0,0]=3 132 B11R1.91 CC(=O)NCC1=NC=CC=C1 EME00285 [0,0,0,0,1,0|3,0,0]=4 133 B11R1.91 CC(=O)OCC1=CC=NC=C1 PH011000 [0,0,0,0,1,0|3,0,0]=4 134 B11R1.91 CC(N)CCC1=CC=CC=C1 S363766 [0,0,0,0,1,0|2,0,1]=4 135 B11R1.91 CN(N)CCC1=CC=CC=C1 PH013245 [0,0,0,0,1,0|3,0,0]=4 136 B11R1.91 CN(O)CCC1=CC=NC=C1 PH008939 [0,0,0,0,1,0|3,0,0]=4 137 B11R1.91 CS(=O)CCC1=CC=CC=N1 PH013755 [0,0,0,0,1,0|3,0,0]=4 138 B11R1.91 N=C(N)CCC1=NC=CC=C1 PH015393 [0,0,0,0,1,0|3,0,0]=4 139 B11R1.91 N=C(N)COC1=CC=CC=C1 PH014519 [0,0,0,0,1,0|3,0,0]=4 140 B11R1.91 N=C(N)NCC1=CC=CC=C1 CBR01532 [0,0,0,0,1,0|3,0,0]=4 141 B11R1.91 NC(=O)CC[N+]1=CC=CC=C1 S343315 [0,0,0,0,1,0|2,0,0]=3 142 B11R1.91 NC(=O)CNC1=CC=CC=C1 PH010726 [0,0,0,0,1,0|2,0,0]=3 143 B11R1.91 NC(=O)CSC1=CC=CC=C1 PH011181 [0,0,0,0,1,0|2,0,0]=3 144 B11R1.91 NC(=O)OCC1=CN=CC=C1 PH007236 [0,0,0,0,1,0|3,0,0]=4 145 B11R1.91 NC(=S)COC1=CC=CC=C1 OTV000098 [0,0,0,0,1,0|2,1,0]=4 146 B11R1.91 NC(=S)NCC1=CC=CC=C1 S385816 [0,0,0,0,1,0|2,1,0]=4 147 B11R1.91 NC(=[S+]CC1=CC=CC=C1)N S34720 [0,0,0,0,1,0|3,0,0]=4 148 B11R1.91 O=C(O)/C=C/C1=CC=CC=C1 S826065 [0,0,0,0,1,0|0,0,2]=3 149 B11R1.91 O=C(O)/C=C/C1=CC=CC=N1 CDS014259 [0,0,0,0,1,0|1,0,2]=4 150 B11R1.91 O=C(O)/C=C/C1=CC=NC=C1 S786993 [0,0,0,0,1,0|1,0,2]=4 151 B11R1.91 O=C(O)CCC1=CC=NC=C1 CDS002094 [0,0,0,0,1,0|1,0,0]=2 152 B11R1.91 O=C(O)CCC1=NC=CC=N1 S217417 [0,0,0,0,1,0|2,0,0]=3 153 B11R1.91 O=C(O)CCC1=NC=CN=C1 CDS022931 [0,0,0,0,1,0|2,0,0]=3 154 B11R1.91 O=C(O)CNC1=NC=CC=C1 R411434 [0,0,0,0,1,0|2,0,0]=3 155 B11R1.91 O=C(O)CSC1=CC=CC=N1 CDS002508 [0,0,0,0,1,0|2,0,0]=3 156 B11R1.91 O=C([O-])/C=C/C1=CC=CC=C1 S566357 [0,0,0,0,1,0|0,0,3]=4 157 B11R1.91 O=C([O-])/C=C/C1=CC=CC=C1 S573108 [0,0,0,0,1,0|0,0,3]=4 158 B11R1.91 O=C([O-])C#CC1=CC=CC=C1 S631582 [0,0,0,0,1,0|0,0,3]=4 159 B11R1.91 O=C([O-])COC1=CC=CC=C1 R257494 [0,0,0,0,1,0|1,0,1]=3 160 B11R1.91 O=C([O-])CSC1=CC=CC=C1 T288012 [0,0,0,0,1,0|1,0,1]=3 161 B11R1.91 O=P(O)OCC1=CC=CC=C1 S435015 [0,0,0,0,1,0|2,0,0]=3 162 B11R1.172 CC(=O)NCCC1=CC=CO1 EME00428 [0,0,0,0,1,0|3,0,0]=4 163 B11R1.172 O=C(O)CCCC1=CNN=C1 CBR00132 [0,0,0,0,1,0|2,0,0]=3 164 B11R1.172 O=C(O)CCCN1C=NC=N1 CBR00744 [0,0,0,0,1,0|3,0,0]=4 165 B13R1.337 CC(=CCCOC1=CC=CC=C1)C S36987 [0,0,0,0,0,1|2,0,1]=4 166 B13R1.337 CC(=O)OCCSC1=CC=CC=C1 S866393 [0,0,0,0,0,1|2,0,0]=3 167 B13R1.337 N=C(N)NCCOC1=CC=CC=C1 PH012552 [0,0,0,0,0,1|3,0,0]=4 168 B13R1.337 NC(=O)CCSCC1=CC=CC=C1 S620157 [0,0,0,0,0,1|1,0,0]=2 169 B13R1.337 NC(=O)OCCCC1=CC=CC=C1 PH006883 [0,0,0,0,0,1|1,0,0]=2 170 B13R1.337 O=C(Cl)CCCOC1=CC=CC=C1 CDS000728 [0,0,0,0,0,1|1,0,0]=2 171 B13R1.337 O=C(O)CCNCC1=CC=CC=C1 PH010076 [0,0,0,0,0,1|0,0,0]=1 172 B13R1.337 O=C(O)CCOCC1=CC=CC=C1 ANV00333 [0,0,0,0,0,1|0,0,0]=1 173 B13R1.337 O=C(O)CCSCC1=CC=CC=C1 S541575 [0,0,0,0,0,1|0,0,0]=1 174 B13R1.337 O=C(O)CSCCC1=CC=CC=C1 S541567 [0,0,0,0,0,1|0,0,0]=1 175 B10R1.17 BrCCNC1=CC=CC=C1 S374776 [2,0,0,0,0,0|2,0,0]=4 176 B10R1.17 BrCCSC1=CC=CC=C1 PH011242 [2,0,0,0,0,0|2,0,0]=4 177 B10R1.17 C(=O)CSC1=CC=CC=C1 T216623 [2,0,0,0,0,0|1,0,0]=3 178 B10R1.17 C(=O)NNC1=CC=CC=C1 S984272 [2,0,0,0,0,0|2,0,0]=4 179 B10R1.17 C=CCSC1=CC=CC=C1 S614246 [2,0,0,0,0,0|1,0,1]=4 180 B10R1.17 CCCC[N+]1=CC=CC=C1 CDS000353 [2,0,0,0,0,0|1,0,1]=4 181 B10R1.17 ClCCCC1=CC=CC=N1 CDS021720 [2,0,0,0,0,0|2,0,0]=4 182 B10R1.17 NNCCC1=CC=CC=C1 CDS015167 [2,0,0,0,0,0|2,0,0]=4 183 B10R1.17 [SiH3]CCCC1=CC=CC=C1 S833584 [2,0,0,0,0,0|0,1,0]=3 184 B12R1.1 CC1=CC=C(C=C1)CCCCO JRD0946 [1,1,0,0,0,0|0,0,1]=3 185 B12R1.1 O=CNCCC1=CC=C(C=C1)Br PH000598 [1,1,0,0,0,0|1,0,0]=3 186 B12R1.1 O=CNCCC1=CC=C(C=C1)O PH010511 [1,1,0,0,0,0|1,0,0]=3 187 B12R1.1 OCCCCC1=CC=C(C=C1)Br JRD0948 [1,1,0,0,0,0|0,0,1]=3 188 B12R1.1 OCCCCC1=CC=C(C=C1)Cl JRD0947 [1,1,0,0,0,0|0,0,1]=3 189 B12R1.1 OCCCCC1=CC=C(C=C1)F JRD0949 [1,1,0,0,0,0|0,0,1]=3 190 B12R1.1 OCCCOC1=CC=C(C=C1)F PH016159 [1,1,0,0,0,0|1,0,1]=4 191 B12R1.1 OCCNCC1=CC=C(C=C1)Cl S378291 [1,1,0,0,0,0|1,0,1]=4 192 B12R1.1 OCCSCC1=CC=C(C=C1)Cl S614092 [1,1,0,0,0,0|1,0,1]=4 193 B12R1.8 BrCCCCCC1=CC=CC=C1 PH016116 [1,1,0,0,0,0|1,0,1]=4 194 B12R1.8 BrCCCCSC1=CC=CC=C1 PH010302 [1,1,0,0,0,0|1,0,1]=4 195 B12R1.8 C#CCCOCC1=CC=CC=C1 T269069 [1,1,0,0,0,0|1,0,1]=4 196 B12R1.8 CCCCCOC1=CC=CC=C1 S563374 [1,1,0,0,0,0|1,0,1]=4 197 B12R1.8 CCCNCCC1=CC=CC=C1 CBR00107 [1,1,0,0,0,0|1,0,1]=4 198 B12R1.8 CCNCCCC1=CC=CC=C1 PH014136 [1,1,0,0,0,0|1,0,1]=4 199 B12R1.8 CNCCNCC1=CC=CC=C1 PH010277 [1,1,0,0,0,0|2,0,0]=4 200 B12R1.8 ClCCCOCC1=CC=CC=C1 PH011743 [1,1,0,0,0,0|1,0,1]=4 201 B12R1.8 N#CCCCCC1=CC=CC=C1 PH002674 [1,1,0,0,0,0|1,0,1]=4 202 B12R1.8 N#CCCCOC1=CC=CC=C1 PH010897 [1,1,0,0,0,0|1,0,1]=4 203 B12R1.8 N#CCCCSC1=CC=CC=C1 S620181 [1,1,0,0,0,0|1,0,1]=4 204 B12R1.8 N#CCCOCC1=CC=CC=C1 ANV00259 [1,1,0,0,0,0|1,0,1]=4 205 B12R1.8 N#CCCSCC1=CC=CC=C1 S614068 [1,1,0,0,0,0|1,0,1]=4 206 B12R1.8 N#CCOCCC1=CC=CC=C1 S148911 [1,1,0,0,0,0|1,0,1]=4 207 B12R1.8 NNCCCCC1=CC=CC=C1 PH018955 [1,1,0,0,0,0|1,0,1]=4 208 B12R1.8 OCCCNCC1=CC=CC=C1 S376310 [1,1,0,0,0,0|0,0,1]=3 209 B12R1.8 OCCCNCC1=CC=CC=N1 S355275 [1,1,0,0,0,0|1,0,1]=4 210 B12R1.8 OCCCSCC1=CC=CC=C1 T166324 [1,1,0,0,0,0|0,0,1]=3 211 B12R1.8 OCCSCCC1=NC=CC=C1 PH011432 [1,1,0,0,0,0|1,0,1]=4 212 B12R1.8 S=C=NCCCC1=CC=CC=C1 CDS020794 [1,1,0,0,0,0|0,1,1]=4 213 B12R1.27 C=CC(C)CSC1=CC=CC=C1 T215546 [1,1,0,0,0,0|2,0,0]=4 214 B12R1.27 OCC(O)CSC1=CC=CC=C1 S614637 [1,1,0,0,0,0|1,0,1]=4 215 B12R1.30 CC(OCCO)C1=CC=CC=C1 PH001956 [1,1,0,0,0,0|1,0,1]=4 216 B12R1.30 CCCCC(O)C1=CC=CC=C1 S458872 [1,1,0,0,0,0|1,0,1]=4 217 B12R1.32 C=CCC(O)CC1=CC=CC=C1 PH010446 [1,1,0,0,0,0|1,0,0]=3 218 B12R1.32 C=CCN(C)CC1=CC=CC=C1 S879746 [1,1,0,0,0,0|2,0,0]=4 219 B12R1.32 C=CCN(N)CC1=CC=CC=C1 PH001229 [1,1,0,0,0,0|2,0,0]=4 220 B12R1.32 CCCC(O)CC1=CC=CC=C1 R425753 [1,1,0,0,0,0|1,0,1]=4 221 B12R1.32 O=CNC(=O)CC1=CC=CC=C1 S909793 [1,1,0,0,0,0|1,0,1]=4 222 B12R1.21 CC(=O)CSC1=CC=C(C=C1)Br VBP00216 [0,1,0,0,1,0|2,0,0]=4 223 B12R1.21 CC(=O)NCC1=CC=C(C=C1)Cl PH009464 [0,1,0,0,1,0|2,0,0]=4 224 B12R1.21 CC(=O)OCC1=CC=C(C=C1)C S528498 [0,1,0,0,1,0|2,0,0]=4 225 B12R1.21 CC1=CC=C(C=C1)OCC(=O)Cl OTV000056 [0,1,0,0,1,0|2,0,0]=4 226 B12R1.21 CC1=CC=C(C=C1)SCC(=O)O S755710 [0,1,0,0,1,0|1,0,0]=3 227 B12R1.21 CC1=CC=[N+](C=C1)CCC(=O)N S343307 [0,1,0,0,1,0|2,0,0]=4 228 B12R1.21 CC1=CC=[N+](C=C1)CCC(=O)O OTV000678 [0,1,0,0,1,0|1,0,0]=3 229 B12R1.21 NC(=O)CCC1=CC=C(C=C1)O CDS020808 [0,1,0,0,1,0|1,0,0]=3 230 B12R1.21 NC(=O)COC1=CC=C(C=C1)Br CBR00191 [0,1,0,0,1,0|2,0,0]=4 231 B12R1.21 NC(=O)COC1=CC=C(C=C1)N TMT00025 [0,1,0,0,1,0|2,0,0]=4 232 B12R1.21 NC(=O)CSC1=CC=C(C=C1)Cl S637920 [0,1,0,0,1,0|2,0,0]=4 233 B12R1.21 NC1=CC=C(C=C1)/C=C/C(=O)O CDS000175 [0,1,0,0,1,0|0,0,2]=4 234 B12R1.21 O=C(O)CNC1=CC=C(C=C1)F T109797 [0,1,0,0,1,0|1,0,0]=3 235 B12R1.43 CC(CC1=CC=CC=C1)C(=O)N S101400 [0,1,0,0,1,0|1,0,0]=3 236 B12R1.43 CC(CC1=CC=CC=C1)C(=O)N S494143 [0,1,0,0,1,0|1,0,0]=3 237 B12R1.43 CC(CC1=CC=CC=C1)C(=O)N S497290 [0,1,0,0,1,0|1,0,0]=3 238 B12R1.43 CC(SC1=CC=CC=C1)C(=O)O T214256 [0,1,0,0,1,0|1,0,0]=3 239 B12R1.43 CC(SC1=NC=CC=C1)C(=O)O EME00360 [0,1,0,0,1,0|2,0,0]=4 240 B12R1.43 CN(CC1=CC=CC=C1)C(=O)Cl PH008817 [0,1,0,0,1,0|2,0,0]=4 241 B12R1.43 NC(CC1=CC=CC=N1)C(=O)O CDS020095 [0,1,0,0,1,0|1,0,0]=3 242 B12R1.43 NC(CC1=CC=CN=C1)C(=O)O CDS020090 [0,1,0,0,1,0|1,0,0]=3 243 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O PH000113 [0,1,0,0,1,0|0,0,0]=2 244 B12R1.43 O=C(O)/C(=C/C1=CC=CC=C1)/Br S808768 [0,1,0,0,1,0|0,0,2]=4 245 B12R1.43 O=C(O)/C(=C/C1=CC=CC=C1)/Cl PH009328 [0,1,0,0,1,0|0,0,2]=4 246 B12R1.43 O=C(O)/C(=C\C1=CC=CC=C1)/Cl PH004529 [0,1,0,0,1,0|0,0,2]=4 247 B12R1.43 O=C(O)C(Br)CC1=CC=CC=C1 T136158 [0,1,0,0,1,0|0,0,0]=2 248 B12R1.43 O=C(O)C(O)CC1=CC=CN=C1 CDS008837 [0,1,0,0,1,0|1,0,0]=3 249 B12R1.43 O=C([O-])C(O)CC1=CC=CC=C1 S789089 [0,1,0,0,1,0|0,0,1]=3 250 B12R1.107 C/C(=C\C(=O)O)/C1=CC=CC=C1 S808334 [0,1,0,0,1,0|0,0,2]=4 251 B12R1.107 C[C@H](CC(=O)O)C1=CC=CC=C1 PH000708 [0,1,0,0,1,0|0,0,0]=2 252 B12R1.125 CC(=O)COC1=C(C=CC=C1)Br OTV000351 [0,1,0,0,1,0|2,0,0]=4 253 B12R1.125 CC1=C(C=CC=C1)NCC(=O)O R871230 [0,1,0,0,1,0|1,0,0]=3 254 B12R1.125 CC1=CC=CC=C1OCC(=O)N R715522 [0,1,0,0,1,0|2,0,0]=4 255 B12R1.125 CC1=CC=CC=C1SCC(=O)O R363820 [0,1,0,0,1,0|1,0,0]=3 256 B12R1.125 CC1=CC=CC=[N+]1CCC(=O)N S343285 [0,1,0,0,1,0|2,0,0]=4 257 B12R1.125 N=C(N)CCC1=C(C=CC=C1)Cl PH015728 [0,1,0,0,1,0|2,0,0]=4 258 B12R1.125 NC(=O)COC1=C(C=CC=C1)Cl S80781 [0,1,0,0,1,0|2,0,0]=4 259 B12R1.125 NC(=O)COC1=C(C=CC=C1)O CDS020826 [0,1,0,0,1,0|2,0,0]=4 260 B12R1.125 NC1=C(C=CC=C1)/C=C/C(=O)O PH011123 [0,1,0,0,1,0|0,0,2]=4 261 B12R1.125 O=C(Cl)COC1=C(C=CC=C1)Cl OTV000735 [0,1,0,0,1,0|2,0,0]=4 262 B12R1.125 O=C(O)/C=C/C1=C(C=CC=C1)Cl PH010874 [0,1,0,0,1,0|0,0,2]=4 263 B12R1.125 O=C(O)CCC1=C(C=CC=C1)Cl PH000054 [0,1,0,0,1,0|0,0,0]=2 264 B12R1.125 O=C(O)CNC1=C(C=CC=C1)Cl R871222 [0,1,0,0,1,0|1,0,0]=3 265 B12R1.125 O=C(O)CNC1=C(C=CC=C1)F L447560 [0,1,0,0,1,0|1,0,0]=3 266 B12R1.125 O=C(O)COC1=C(C=CC=C1)Cl CDS001276 [0,1,0,0,1,0|1,0,0]=3 267 B12R1.226 CC(=O)COC1=CC=CC(=C1)Br OTV000350 [0,1,0,0,1,0|2,0,0]=4 268 B12R1.226 CC1=CC(=CC=C1)OCC(=O)O S353191 [0,1,0,0,1,0|1,0,0]=3 269 B12R1.226 CC1=C[N+](=CC=C1)CCC(=O)N S343293 [0,1,0,0,1,0|2,0,0]=4 270 B12R1.226 NC1=CC(=CC=C1)CCC(=O)O CDS000895 [0,1,0,0,1,0|0,0,0]=2 271 B12R1.226 O=C(O)CCC1=CC=CC(=C1)O PH011597 [0,1,0,0,1,0|0,0,0]=2 272 B12R1.226 O=C(O)CNC1=CC(=CC=C1)Cl L449121 [0,1,0,0,1,0|1,0,0]=3 273 B12R1.891 O=P(O)(O)CCC1=CC=CC=C1 L496227 [0,1,0,0,1,0|1,0,0]=3 274 B12R1.891 O=S(=O)(O)CCC1=CC=CC=N1 PH010890 [0,1,0,0,1,0|2,0,0]=4 275 B12R1.105 O=C(O)CCCC1=CC=C(S1)Br CDS012377 [0,1,0,0,1,0|1,0,0]=3 276 B12R1.105 O=C(O)CSCC1=CC=C(S1)Cl EME00122 [0,1,0,0,1,0|2,0,0]=4 277 B12R1.477 COC(=O)CCCC1=CC=CS1 EME00030 [0,1,0,0,1,0|1,0,0]=3 278 B14R1.159 CC(=O)NCCOC1=CC=CC=C1Cl R703737 [0,1,0,0,0,1|2,0,0]=4 279 B14R1.159 CC1=C(C=CC=C1)SCCCC(=O)O PH011741 [0,1,0,0,0,1|0,0,0]=2 280 B14R1.159 O=C(O)CCCOC1=C(C=CC=C1)Cl OTV000105 [0,1,0,0,0,1|0,0,0]=2 281 B14R1.159 O=C(O)CCOCC1=CC=CC=C1F ANV00320 [0,1,0,0,0,1|0,0,0]=2 282 B14R1.420 CC(CCSC(=N)N)C1=CC=CC=C1 R427810 [0,1,0,0,0,1|2,0,0]=4 283 B14R1.420 O=C(O)CONC(=O)C1=CC=CC=C1 S388793 [0,1,0,0,0,1|1,0,1]=4 284 B14R1.423 CC(=O)OC[C@@H](C)CC1=CC=CC=C1 T287105 [0,1,0,0,0,1|1,0,0]=3 285 B14R1.423 O=C(O)CCC(=O)NC1=CC=CC=C1 S700983 [0,1,0,0,0,1|0,0,1]=3 286 B14R1.423 O=C(O)CCC(=O)NC1=CC=CC=N1 S703036 [0,1,0,0,0,1|1,0,1]=4 287 B14R1.423 O=C(O)CCC(=O)NC1=CC=CN=C1 S704881 [0,1,0,0,0,1|1,0,1]=4 288 B14R1.423 O=C(O)CCC(=O)OC1=CC=CC=C1 PH009559 [0,1,0,0,0,1|0,0,1]=3 289 B14R1.423 O=C(O)CCS(=O)CC1=CC=CC=C1 PH010240 [0,1,0,0,0,1|0,0,0]=2 290 B14R1.423 O=C(O)CNC(=S)NC1=CC=CC=C1 S409812 [0,1,0,0,0,1|1,0,1]=4 291 B14R1.677 CC(=O)NCCOC1=CC=C(C=C1)C R413992 [0,1,0,0,0,1|2,0,0]=4 292 B14R1.677 CC(=O)NCCOC1=CC=C(C=C1)Cl R415103 [0,1,0,0,0,1|2,0,0]=4 293 B14R1.677 CC(=O)NCCOC1=CC=C(C=C1)F R703745 [0,1,0,0,0,1|2,0,0]=4 294 B14R1.677 O=C(O)CCCOC1=CC=C(C=C1)Br JRD1063 [0,1,0,0,0,1|0,0,0]=2 295 B14R1.677 O=C(O)CCCOC1=CC=C(C=C1)Cl JRD1061 [0,1,0,0,0,1|0,0,0]=2 296 B14R1.677 O=C(O)CCCOC1=CC=C(C=C1)F JRD1062 [0,1,0,0,0,1|0,0,0]=2 297 B14R1.677 O=C(O)CCCOC1=CC=C(C=C1)F OTV000983 [0,1,0,0,0,1|0,0,0]=2 298 B14R1.716 CCC(=O)OCCCC1=CC=CC=C1 S528544 [0,1,0,0,0,1|1,0,0]=3 299 B14R1.716 CCC(=O)OCCOC1=CC=CC=C1 S528463 [0,1,0,0,0,1|2,0,0]=4 300 B14R1.716 COC(=O)CCOCC1=CC=CC=C1 PH011057 [0,1,0,0,0,1|0,0,0]=2 301 B14R1.716 COC(=O)CCSCC1=CC=CC=C1 S614165 [0,1,0,0,0,1|0,0,0]=2 302 B14R1.716 COC(=O)NNCCC1=CC=CC=C1 PH007754 [0,1,0,0,0,1|1,0,0]=3 303 B14R1.716 O=C(CCl)NCCCC1=CC=CC=C1 TMT00612 [0,1,0,0,0,1|1,0,0]=3 304 B14R1.818 CC(=O)CC(=O)NCC1=CC=CC=C1 S357170 [0,1,0,0,0,1|1,0,1]=4 305 B14R1.818 CC(=O)OC(C)CCC1=CC=CC=C1 S460575 [0,1,0,0,0,1|1,0,0]=3 306 B14R1.818 CC(=O)OC(C)COC1=CC=CC=C1 PH006975 [0,1,0,0,0,1|2,0,0]=4 307 B14R1.3331 CS(=O)(=O)OCCCC1=CC=CC=C1 PH008812 [0,1,0,0,0,1|1,0,1]=4 308 B14R1.3331 O=S(=O)(O)CCCNC1=CC=CC=C1 S562688 [0,1,0,0,0,1|1,0,0]=3 309 B14R1.3331 O=S(=O)(O)CCCOC1=CC=CC=C1 PH016305 [0,1,0,0,0,1|1,0,0]=3 310 B14R1.6449 CC(CNCC1=CC=CC=C1)C(=O)O PH010724 [0,1,0,0,0,1|0,0,0]=2 311 B14R1.6449 NC(CCCC1=CC=CC=C1)C(=O)O PH010500 [0,1,0,0,0,1|0,0,0]=2 312 B14R1.6449 NC(CCOC1=CC=CC=C1)C(=O)O PH012937 [0,1,0,0,0,1|0,0,0]=2 313 B14R1.6449 NC(COCC1=CC=CC=C1)C(=O)O S635022 [0,1,0,0,0,1|0,0,0]=2 314 B14R1.6449 N[C@@H](C/C=C/C1=CC=CC=C1)C(=O)O CDS005069 [0,1,0,0,0,1|0,0,1]=3 315 B14R1.6449 N[C@@H](CSCC1=CC=NC=C1)C(=O)O PH009954 [0,1,0,0,0,1|1,0,0]=3 316 B14R1.6449 N[C@H](C/C=C/C1=CC=CC=C1)C(=O)O CDS005975 [0,1,0,0,0,1|0,0,1]=3 317 B14R1.149 O=C(O)CCC(=O)C1=CC(=CC=C1)F PH009958 [0,2,0,0,0,0|0,0,1]=3 318 B14R1.149 O=C(O)CCC(=O)C1=CC=CC(=C1)O PH007900 [0,2,0,0,0,0|0,0,1]=3 319 B14R1.149 O=C(O)CNC(=O)C1=CC(=CC=C1)Cl R537748 [0,2,0,0,0,0|1,0,1]=4 320 B14R1.160 NC1=C(C=CC=C1)C(=O)NCC(=O)O PH010483 [0,2,0,0,0,0|1,0,1]=4 321 B14R1.160 O=C(O)CNC(=O)C1=CC=CC=C1Cl S676950 [0,2,0,0,0,0|1,0,1]=4 322 B14R1.163 C(=C/C(C)C1=CC=CC=C1)\C(=O)OC T297879 [0,2,0,0,0,0|0,0,2]=4 323 B14R1.163 COC(=O)CNC(=O)C1=CC=CC=C1 S750115 [0,2,0,0,0,0|1,0,1]=4 324 B14R1.163 COC(=O)CNC(C)C1=CC=CC=C1 S448311 [0,2,0,0,0,0|1,0,0]=3 325 B14R1.415 CC(NC(=O)C1=CC=CC=C1)C(=O)O S560014 [0,2,0,0,0,0|1,0,1]=4 326 B14R1.415 NC(CC(=O)C1=CC=CC=C1)C(=O)O S802816 [0,2,0,0,0,0|0,0,1]=3 327 B14R1.415 [C@H](C)(NC(=O)C1=CC=CC=C1)C(=O)O S451797 [0,2,0,0,0,0|1,0,1]=4 328 B14R1.415 [C@H](C)(NC(=O)C1=CC=CC=C1)C(=O)O S455067 [0,2,0,0,0,0|1,0,1]=4 329 B14R1.417 CC(=O)OC(C)C(C)C1=CC=CC=C1 S495166 [0,2,0,0,0,0|2,0,0]=4 330 B14R1.417 CN(CC(=O)O)C(=O)C1=CC=CC=C1 S117668 [0,2,0,0,0,0|1,0,1]=4 331 B14R1.417 O=C(O)CC(Br)C(=O)C1=CC=CC=C1 PH005112 [0,2,0,0,0,0|0,0,1]=3 332 B14R1.540 O=C(O)CC/C(=N\O)/C1=CC=CC=C1 PH003476 [0,2,0,0,0,0|0,0,1]=3 333 B14R1.678 CC1=CC=C(C=C1)/C(=C\CC(=O)O)/C T195170 [0,2,0,0,0,0|0,0,2]=4 334 B14R1.678 CC1=CC=C(C=C1)C(C)CCC(=O)O T195227 [0,2,0,0,0,0|0,0,0]=2 335 B14R1.678 NC1=CC=C(C=C1)C(=O)CCC(=O)O PH002256 [0,2,0,0,0,0|0,0,1]=3 336 B14R1.678 O=C(O)CCC(=O)C1=CC=C(C=C1)O T136271 [0,2,0,0,0,0|0,0,1]=3 337 B14R1.678 O=C(O)CNC(=O)C1=CC=C(C=C1)Br R169889 [0,2,0,0,0,0|1,0,1]=4 338 B14R1.678 O=C(O)CNC(=O)C1=CC=C(C=C1)Cl S658049 [0,2,0,0,0,0|1,0,1]=4 339 B14R1.678 O=C(O)CSC(=S)C1=CC=C(C=C1)O PH007939 [0,2,0,0,0,0|1,0,1]=4 340 B14R1.813 CC(=O)CCS(=O)(=O)C1=CC=CC=C1 T223158 [0,2,0,0,0,0|2,0,0]=4 341 B14R1.813 NC(=O)CCS(=O)(=O)C1=CC=CC=C1 S194832 [0,2,0,0,0,0|2,0,0]=4 342 B14R1.813 O=C(O)CC[Te](Br)(Br)C1=CC=CC=C1 S940623 [0,2,0,0,0,0|1,0,0]=3 343 B14R1.813 O=C(O)CC[Te](Cl)(Cl)C1=CC=CC=C1 S949477 [0,2,0,0,0,0|1,0,0]=3 344 B14R1.813 O=C(O)CNS(=O)(=O)C1=CC=CC=C1 OTV000052 [0,2,0,0,0,0|2,0,0]=4 345 B14R1.76 COC1=CC(=CC=C1)OCCC(=O)O S888567 [0,2,0,0,0,0|1,0,0]=3 346 B14R1.76 COC1=CC=CC(=C1)CNCC(=O)O CBR01158 [0,2,0,0,0,0|1,0,0]=3 347 B14R1.76 COC1=CC=CC(=C1)CSCC(=O)O PH009915 [0,2,0,0,0,0|1,0,0]=3 348 B14R1.154 CC1=C(C(=CC=C1)NCCC(=O)O)C PH010119 [0,2,0,0,0,0|1,0,0]=3 349 B14R1.687 CC1=CC=C(C=C1C)CCCC(=O)O S714461 [0,2,0,0,0,0|0,0,0]=2 350 B14R1.687 CC1=CC=C(C=C1C)OCCC(=O)O PH009804 [0,2,0,0,0,0|1,0,0]=3 351 B14R1.4250 CC1=CC(=CC(=C1)OCCC(=O)O)C PH009805 [0,2,0,0,0,0|1,0,0]=3 352 B14R1.6072 CC1=CC=C(C(=C1)CCCC(=O)O)C S347213 [0,2,0,0,0,0|0,0,0]=2 353 B14R1.96 CCC1=CC=CC=C1OCCC(=O)O PH000504 [0,2,0,0,0,0|1,0,0]=3 354 B14R1.96 COC1=C(C=CC=C1)CCNC(=O)C R269107 [0,2,0,0,0,0|2,0,0]=4 355 B14R1.96 COC1=C(C=CC=C1)CNCC(=O)[O-] CBR02290 [0,2,0,0,0,0|1,0,1]=4 356 B14R1.96 COC1=C(C=CC=C1)NCCC(=O)N EME00454 [0,2,0,0,0,0|2,0,0]=4 357 B14R1.96 COC1=CC=CC=C1CCCC(=O)O R245194 [0,2,0,0,0,0|0,0,0]=2 358 B14R1.161 CC1=C(C=CC=C1)OCC(O)C(=O)O CBR00037 [0,2,0,0,0,0|1,0,0]=3 359 B14R1.161 CC1=CC=CC=C1SCC(N)C(=O)O PH009775 [0,2,0,0,0,0|1,0,0]=3 360 B14R1.4464 O=C(O)CSCC1=C(C=C(C=C1)Br)F EME00121 [0,2,0,0,0,0|1,0,0]=3 361 B14R1.4464 O=C(O)CSCC1=C(C=C(C=C1)Cl)Cl EME00130 [0,2,0,0,0,0|1,0,0]=3 362 B14R1.698 C/C(=C\C1=CC=C(C=C1)Cl)/CC(=O)O L128996 [0,2,0,0,0,0|0,0,2]=4 363 B14R1.698 CC(CC(=O)O)NC1=CC=C(C=C1)Cl R152048 [0,2,0,0,0,0|1,0,0]=3 364 B14R1.698 CC(CC(=O)O)SC1=CC=C(C=C1)Cl PH011455 [0,2,0,0,0,0|1,0,0]=3 365 B14R1.743 C[C@H](CC1=CC=CC=C1)NC(=O)CCl PH008164 [0,2,0,0,0,0|2,0,0]=4 366 B14R1.1485 CC(=O)NC(C)(C)CC1=CC=CC=C1 PH007623 [0,2,0,0,0,0|2,0,0]=4 367 B14R1.1485 CC(C)(CC(=O)O)SC1=CC=CC=C1 PH009204 [0,2,0,0,0,0|1,0,0]=3 368 B14R1.679 CC(CNC1=CC=C(C=C1)Cl)C(=O)O PH010346 [0,2,0,0,0,0|1,0,0]=3 369 B14R1.679 CC1=CC=C(C=C1)CCC(O)C(=O)O PH008648 [0,2,0,0,0,0|0,0,0]=2 370 B14R1.756 COC(=O)C(C)CSC1=CC=CC=C1 S614033 [0,2,0,0,0,0|1,0,0]=3 371 B14R1.756 COC(=O)C(N)CCC1=CC=CC=C1 CDS006089 [0,2,0,0,0,0|0,0,0]=2 372 B14R1.756 COC(=O)C(O)CCC1=CC=CC=C1 PH000808 [0,2,0,0,0,0|0,0,0]=2 373 B14R1.756 COC(=O)[C@H](N)CCC1=CC=CC=C1 PH019536 [0,2,0,0,0,0|0,0,0]=2 374 B14R1.3099 C=C(CCC1=CC=CC=C1)S(=O)(=O)O T164089 [0,2,0,0,0,0|1,0,1]=4 375 B14R1.4194 [C@@H](CO)(NCC1=CC=CC=C1)C(=O)O S294500 [0,2,0,0,0,0|1,0,0]=3 376 B14R1.4194 [C@@H](CO)(NCC1=CC=CC=C1)C(=O)O S777064 [0,2,0,0,0,0|1,0,0]=3 377 B14R1.6395 CC(C)(CSC1=CC=CC=C1)C(=O)O PH004294 [0,2,0,0,0,0|1,0,0]=3 378 B14R1.4 COC1=CC=C(C=C1)OCCC(=O)O S542938 [0,2,0,0,0,0|1,0,0]=3 379 B14R1.4 CSC1=CC=C(C=C1)CCCC(=O)O JRD0698 [0,2,0,0,0,0|0,0,0]=2 380 B14R1.4 N#CC1=CC=C(C=C1)CSCC(=O)O EME00127 [0,2,0,0,0,0|1,0,0]=3 381 B14R1.4 N#CC1=CC=C(C=C1)CSCC(=O)O OTV000786 [0,2,0,0,0,0|1,0,0]=3 382 B14R1.13 CCC(=O)NCCC1=CC=C(C=C1)Br R343358 [0,2,0,0,0,0|2,0,0]=4 383 B14R1.13 COC(=O)CCOC1=CC=C(C=C1)N CDS021206 [0,2,0,0,0,0|1,0,0]=3 384 B14R1.13 COC(=O)CCSC1=CC=C(C=C1)Cl S614327 [0,2,0,0,0,0|1,0,0]=3 385 B14R1.13 COC(=O)CSCC1=CC=C(C=C1)Cl S620289 [0,2,0,0,0,0|1,0,0]=3 386 B14R1.13 O=C(CCl)NCCC1=CC=C(C=C1)Cl TMT00614 [0,2,0,0,0,0|2,0,0]=4 387 B14R1.292 O=S(=O)(CCl)CCCC1=CC=CC=C1 T163767 [0,2,0,0,0,0|1,0,1]=4 388 B14R1.520 CCCC(=O)NCCC1=CC=CC=C1 R343404 [0,2,0,0,0,0|2,0,0]=4 389 B14R1.520 CCOC(=O)CCCC1=CC=CC=C1 S349542 [0,2,0,0,0,0|0,0,0]=2 390 B14R1.520 CCOC(=O)CCOC1=CC=CC=C1 S380792 [0,2,0,0,0,0|1,0,0]=3 391 B14R1.520 CCOC(=O)CCSC1=CC=CC=C1 PH010286 [0,2,0,0,0,0|1,0,0]=3 392 B14R1.520 CCOC(=O)CCSC1=CC=CC=N1 TMT00642 [0,2,0,0,0,0|2,0,0]=4 393 B14R1.520 CCOC(=O)CNCC1=CC=CC=C1 CDS003234 [0,2,0,0,0,0|1,0,0]=3 394 B14R1.520 CCOC(=O)CNCC1=CC=CC=N1 PH011724 [0,2,0,0,0,0|2,0,0]=4 395 B14R1.520 CCOC(=O)NCCC1=CC=CC=C1 S366129 [0,2,0,0,0,0|1,0,0]=3 396 B12R1.255 O=C(O)CCCCC1=CC=CS1 R436631 [0,0,1,1,0,0|1,0,1]=4 397 B12R2.1 NNC1CCC2=CC=CC=C12 PH019558 [1,0,0,1,0,0|2,0,0]=4 398 B12R2.2 C1=CC=C(C=C1)C2CCCC2 S109770 [1,0,0,1,0,0|1,0,1]=4 399 B12R2.2 C1=CC=C(C=C1)C2CCCC2 S549312 [1,0,0,1,0,0|1,0,1]=4 400 B12R2.2 C1=CC=C(C=C1)C2OCCS2 S653845 [1,0,0,1,0,0|1,0,1]=4 401 B12R2.2 C1=CC=C(C=C1)[C@H]2CCNC2 CDS009943 [1,0,0,1,0,0|2,0,0]=4 402 B12R2.27 N#CC1C[C@@H]1C2=CC=CC=C2 S446866 [1,0,0,1,0,0|1,0,1]=4 403 B12R2.41 C1=CC2=C(C=C1)CCCC=C2 T254290 [1,0,0,1,0,0|1,0,0]=3 404 B12R2.1081 CC1=NCCC2=CC=CC=C12 T305197 [1,0,0,1,0,0|2,0,0]=4 405 B12R2.1081 O=C1CCCC2=C1C=CC=N2 PH009807 [1,0,0,1,0,0|1,0,0]=3 406 B12R2.1081 O=C1CCCC2=CC=NC=C12 CDS009119 [1,0,0,1,0,0|1,0,0]=3 407 B12R2.1081 O=C1CCNC2=CC=CC=C12 CDS014814 [1,0,0,1,0,0|1,0,0]=3 408 B12R2.1081 O=C1COCC2=CC=CC=C12 PH016275 [1,0,0,1,0,0|1,0,0]=3 409 B12R2.1081 O=C1NOCC2=C1C=CC=C2 PH009154 [1,0,0,1,0,0|2,0,0]=4 410 B12R2.1081 O=S1CCNC2=CC=CC=C12 T324086 [1,0,0,1,0,0|2,0,0]=4 411 B12R2.1081 OC1CCCC2=CC=CN=C12 CDS003538 [1,0,0,1,0,0|1,0,1]=4 412 B12R2.24 O=C1CNC2=CC=CC=C2N1 T324280 [0,0,0,1,1,0|2,0,0]=4 413 B12R2.24 O=C1COC2=CC=CC=C2C1 PH015428 [0,0,0,1,1,0|2,0,0]=4 414 B12R2.24 OC1CCC2=C(C1)C=CC=C2 TMT00302 [0,0,0,1,1,0|1,0,1]=4 415 B12R2.24 OC1CCC2=CC=CC=C2O1 PH008577 [0,0,0,1,1,0|0,0,2]=4 416 B12R2.24 S=C1CCC2=C(N1)C=CC=C2 PH009536 [0,0,0,1,1,0|1,1,0]=4 417 B12R2.6 O=C1NCC(O1)C2=CC=CO2 PH003759 [0,0,0,1,1,0|2,0,0]=4 418 B14R2.2 O=C(O)CC1=NOC2=C1C=CC=C2 L157759 [0,0,0,1,0,1|1,0,1]=4 419 B14R2.2 O=C(O)CC1CCC2=CC=CC=C12 CDS007741 [0,0,0,1,0,1|0,0,0]=2 420 B14R2.2 O=C(O)CN1C=CC2=C1C=CC=C2 S547115 [0,0,0,1,0,1|0,0,2]=4 421 B14R2.2 O=C(O)CN1N=CC2=CC=CC=C12 CBR00028 [0,0,0,1,0,1|1,0,1]=4 422 B14R2.2 O=C([O-])CC1CNC2=C1C=CC=C2 R464317 [0,0,0,1,0,1|0,0,1]=3 423 B14R2.19 O=C1CN(CN1)CC2=CC=CC=C2 PH015293 [0,0,0,1,0,1|2,0,0]=4 424 B14R2.19 O=C1N[C@H](CO1)CC2=CC=CC=C2 PH000320 [0,0,0,1,0,1|1,0,0]=3 425 B14R2.21 O=C1CCCC(N1)C2=CC=CC=C2 T313149 [0,0,0,1,0,1|1,0,0]=3 426 B14R2.21 O=C1CCCC(N1)C2=CC=CN=C2 T315982 [0,0,0,1,0,1|2,0,0]=4 427 B14R2.21 O=C1CCCN(N1)C2=CC=CC=C2 S274887 [0,0,0,1,0,1|1,0,0]=3 428 B14R2.21 O=C1COC[C@H](N1)C2=CC=CC=C2 KOB0138 [0,0,0,1,0,1|1,0,0]=3 429 B14R2.436 O=C1CC(C1)OCC2=CC=CC=C2 KOB0140 [0,0,0,1,0,1|1,0,0]=3 430 B14R2.790 CC(=O)NC1CC1C2=CC=CC=C2 T199419 [0,0,0,1,0,1|1,0,0]=3 431 B14R2.31359 CC(=O)N1CCCC2=C1C=CC=C2 EME00252 [0,0,0,1,0,1|1,0,0]=3 432 B14R2.31359 NC(=O)N1CCCC2=C1C=CC=C2 S682365 [0,0,0,1,0,1|1,0,0]=3 433 B14R2.31359 O=C(O)C1=CCCC2=C1C=CC=C2 PH016008 [0,0,0,1,0,1|0,0,1]=3 434 B14R2.31359 O=C(O)C1CCCC2=C1C=CC=C2 CDS007913 [0,0,0,1,0,1|0,0,0]=2 435 B14R2.31359 O=C(O)C1NCCC2=C1C=CC=C2 PH009976 [0,0,0,1,0,1|0,0,0]=2 436 B14R2.68 O=C1CCC(=NN1)C2=CC=CC=C2 R818577 [0,1,0,1,0,0|1,0,1]=4 437 B14R2.68 O=C1CCC(=NN1)C2=CC=CC=C2 S199303 [0,1,0,1,0,0|1,0,1]=4 438 B14R2.68 O=C1CCP(CC1)C2=CC=CC=C2 R224480 [0,1,0,1,0,0|2,0,0]=4 439 B14R2.287 O=C1CCC(=O)C2=CC=CC=C2N1 PH006911 [0,1,0,1,0,0|1,0,1]=4 440 B14R2.403 O=S1(=O)CCC(C1)C2=CC=CC=C2 T322024 [0,1,0,1,0,0|1,0,1]=4 441 B14R2.22 NC1=CC(=CC=C1)C2CNC(=O)C2 CDS021160 [0,1,0,1,0,0|2,0,0]=4 442 B14R2.300 CC(=O)N1CCC2=C1C=CC(=C2)Cl PH010279 [0,1,0,1,0,0|2,0,0]=4 443 B14R2.300 CC(=O)N1CCC2=C1C=CC(=C2)I PH004226 [0,1,0,1,0,0|2,0,0]=4 444 B14R2.300 CC(=O)N1CCC2=C1C=CC(=C2)N S540528 [0,1,0,1,0,0|2,0,0]=4 445 B14R2.300 NC(=O)N1CCC2=C1C=CC(=C2)Cl S656992 [0,1,0,1,0,0|2,0,0]=4 446 B14R2.4476 O=C(O)C1CC1C2=CC=CC(=C2)F CDS023747 [0,1,0,1,0,0|0,0,0]=2 447 B14R2.280 O=C1CCC2=CC=CC=C2CCN1 T176400 [0,1,0,1,0,0|2,0,0]=4 448 B14R2.412 O=S1(=O)CCCC2=CC=CC=C2C1 T176060 [0,1,0,1,0,0|1,0,1]=4 449 B14R2.768 O=C(O)CC1=CC2=C(N1)C=CC=C2 CDS021628 [0,1,0,1,0,0|0,0,2]=4 450 B14R2.768 O=C(O)CC1=CC2=C(O1)C=CC=C2 CDS016771 [0,1,0,1,0,0|0,0,2]=4 451 B14R2.768 O=C(O)CC1CC2=C(C1)C=CC=C2 PH011454 [0,1,0,1,0,0|0,0,0]=2 452 B14R2.768 O=C(O)CN1CC2=CC=CC=C2C1 T327409 [0,1,0,1,0,0|1,0,0]=3 453 B14R2.781 CC(=O)C1COC2=CC=CC=C2O1 CBR01242 [0,1,0,1,0,0|2,0,0]=4 454 B14R2.781 NC(=O)C1COC2=CC=CC=C2O1 PH011054 [0,1,0,1,0,0|2,0,0]=4 455 B14R2.781 O=C(O)C1C=CC2=C(C1)C=CC=C2 L168726 [0,1,0,1,0,0|0,0,2]=4 456 B14R2.781 O=C(O)C1CC2=CC=CC=C2CN1 CDS005312 [0,1,0,1,0,0|1,0,0]=3 457 B14R2.781 O=C(O)C1CCC2=C(N1)C=CC=C2 CDS021780 [0,1,0,1,0,0|0,0,0]=2 458 B14R2.781 O=C(O)C1CCC2=C(O1)C=CC=C2 CDS008154 [0,1,0,1,0,0|0,0,0]=2 459 B14R2.781 O=C(O)[C@@H]1CCC2=CC=CC=C2O1 PH017369 [0,1,0,1,0,0|0,0,0]=2 460 B14R2.781 O=C(O)[C@H]1CCC2=CC=CC=C2O1 PH017370 [0,1,0,1,0,0|0,0,0]=2 461 B14R2.5443 CC1=CC=CC=C1[C@H]2C[C@@H]2C(=O)O PH018831 [0,1,0,1,0,0|0,0,0]=2 462 B14R2.5443 O=C(O)C1CC1C2=CC=CC=C2F CDS023677 [0,1,0,1,0,0|0,0,0]=2 463 B14R2.598 CC1CC(=O)NN1C2=CC=CC=C2 S582832 [0,1,0,1,0,0|2,0,0]=4 464 B14R2.598 CC1NC(=O)CC1C2=CC=CC=C2 PH007913 [0,1,0,1,0,0|2,0,0]=4 465 B14R2.598 C[C@H]1NC(=O)O[C@H]1C2=CC=CC=C2 PH000361 [0,1,0,1,0,0|1,0,0]=3 466 B14R2.738 CC1CC(=O)NC2=C(N1)C=CC=C2 S615005 [0,1,0,1,0,0|2,0,0]=4 467 B14R2.4586 CC1=C(C1C(=O)O)C2=CC=CC=C2 CBR00020 [0,1,0,1,0,0|0,0,2]=4 468 B14R2.260 CC1CN(NC1=O)C2=CC=CC=C2 T308218 [0,1,0,1,0,0|2,0,0]=4 469 B14R2.260 CN1CC(CC1=O)C2=CC=CC=C2 PH007835 [0,1,0,1,0,0|2,0,0]=4 470 B14R2.427 O=C1CN(C1=O)CC2=CC=CC=C2 T251178 [0,1,0,1,0,0|1,0,1]=4 471 B14R2.427 O=C1CN(C1=O)CC2=CC=CC=C2 T263419 [0,1,0,1,0,0|1,0,1]=4 472 B14R2.441 CC1CC(S1(=O)=O)C2=CC=CC=C2 T162450 [0,1,0,1,0,0|1,0,1]=4 473 B14R2.20 O=C1CCN(C1)C2=CC=C(C=C2)F CBR00490 [0,1,0,1,0,0|2,0,0]=4 474 B14R2.95 COC(=O)C1NCC2=CC=CC=C12 PH019012 [0,1,0,1,0,0|1,0,0]=3 475 B14R2.95 O=C(CCl)N1CCC2=C1C=CC=C2 S907952 [0,1,0,1,0,0|2,0,0]=4 476 B14R2.279 CN1C(=O)CCCC2=CC=CC=C12 T167576 [0,1,0,1,0,0|1,0,0]=3 477 B14R2.958 CNC(=O)C1CC1C2=CC=CC=C2 T199354 [0,1,0,1,0,0|1,0,0]=3 478 B14R2.958 COC(=O)C1OC1C2=CC=CC=C2 S353248 [0,1,0,1,0,0|1,0,0]=3 479 B14R2.3459 NCC1(CCCC2=C1C=CC=C2)O BBO000392 [0,1,0,1,0,0|1,0,1]=4 480 B14R2.4514 C=C1C(=O)OCC1C2=CC=CC=C2 T262382 [0,1,0,1,0,0|2,0,0]=4 481 B14R3.608 CC1=CC2CC1C3=CC=CC=C23 T201189 [0,0,0,2,0,0|2,0,0]=4 482 B14R3.608 O=C1CC2CC1C3=C2C=CC=C3 T201596 [0,0,0,2,0,0|1,0,0]=3 483 B14R3.8288 O=C1CC2C1C3=C(C2)C=CC=C3 S52656 [0,0,0,2,0,0|1,0,0]=3 484 B10R1.18 C=C(C)CC1=CC=CC=C1 PH015451 [0,0,0,0,2,0|2,0,0]=4 485 B10R1.18 CC(=O)CC1=CC=CC=N1 CDS009231 [0,0,0,0,2,0|2,0,0]=4 486 B10R1.18 CC(=O)CC1=CC=CN=C1 CBR01416 [0,0,0,0,2,0|2,0,0]=4 487 B10R1.18 CC(=O)C[N+]1=CC=CC=C1 S596604 [0,0,0,0,2,0|2,0,0]=4 488 B10R1.18 CC(=O)C[N+]1=CC=CC=C1 S616583 [0,0,0,0,2,0|2,0,0]=4 489 B10R1.18 NC(=O)CC1=CC=CC=N1 S561525 [0,0,0,0,2,0|2,0,0]=4 490 B10R1.18 NC(=O)C[N+]1=CC=CC=C1 S501441 [0,0,0,0,2,0|2,0,0]=4 491 B10R1.18 O=C(Cl)SC1=CC=CC=C1 S561231 [0,0,0,0,2,0|2,0,0]=4 492 B10R1.18 O=C(O)CC1=CN=CC=N1 CDS003770 [0,0,0,0,2,0|2,0,0]=4 493 B10R1.18 O=C([O-])CC1=CN=CC=C1 S364703 [0,0,0,0,2,0|1,0,1]=4 494 B10R1.18 O=C([O-])C[N+]1=CC=CC=C1 S355224 [0,0,0,0,2,0|1,0,1]=4 495 B10R1.18 O=N(=O)CC1=CC=CC=C1 MNO000012 [0,0,0,0,2,0|1,0,1]=4 496 B10R1.66 O=C(O)CCC1=CON=C1 CDS008176 [0,0,0,0,2,0|2,0,0]=4 497 B10R1.66 O=C(O)CCN1C=CC=N1 CBR00771 [0,0,0,0,2,0|2,0,0]=4 498 B10R1.66 O=C(O)CCN1C=CN=C1 CDS007822 [0,0,0,0,2,0|2,0,0]=4 499 B14R1.422 CC(=O)OCCCSC1=CC=CC=C1 S866563 [0,0,0,0,0,2|1,0,0]=3 500 B14R1.422 CC(O)CCCCCC1=CC=CC=C1 PH008491 [0,0,0,0,0,2|1,0,1]=4 501 B14R1.422 O=C(O)CCCCOC1=CC=CC=C1 PH010984 [0,0,0,0,0,2|0,0,0]=2 502 B14R1.422 O=C(O)CCO/N=C/C1=CC=NC=C1 PH009033 [0,0,0,0,0,2|1,0,1]=4