0 B12R1.16 CC1=CC=C(C=C1)C(=O)CCCl S681105 [0,0,0,0,0,0|3,0,0]=3 1 B12R1.16 CCCC(=O)C1=CC=C(C=C1)Br S432814 [0,0,0,0,0,0|2,0,0]=2 2 B12R1.16 CCCC(=O)C1=CC=C(C=C1)C S352705 [0,0,0,0,0,0|2,0,0]=2 3 B12R1.16 CCCC(=O)C1=CC=C(C=C1)Cl S446874 [0,0,0,0,0,0|2,0,0]=2 4 B12R1.16 CCCC(=O)C1=CC=C(C=C1)F S415456 [0,0,0,0,0,0|2,0,0]=2 5 B12R1.16 CCCC(=O)C1=CC=C(C=C1)N R762342 [0,0,0,0,0,0|2,0,0]=2 6 B12R1.16 CCCC(=O)C1=CC=C(C=C1)O S439789 [0,0,0,0,0,0|1,0,0]=1 7 B12R1.16 CCCC(O)C1=CC=C(C=C1)Br S431877 [0,0,0,0,0,0|2,0,2]=4 8 B12R1.16 CCCC(O)C1=CC=C(C=C1)C S446955 [0,0,0,0,0,0|2,0,2]=4 9 B12R1.16 CCCC(O)C1=CC=C(C=C1)Cl S418080 [0,0,0,0,0,0|2,0,2]=4 10 B12R1.16 CCCC(O)C1=CC=C(C=C1)F S447226 [0,0,0,0,0,0|2,0,2]=4 11 B12R1.16 CCNC(=O)C1=CC=C(C=C1)I EME00290 [0,0,0,0,0,0|2,0,0]=2 12 B12R1.16 CCNC(=O)C1=CC=C(C=C1)N CBR02271 [0,0,0,0,0,0|2,0,0]=2 13 B12R1.16 CCNC(=O)C1=CN=C(C=C1)Cl EME00413 [0,0,0,0,0,0|3,0,0]=3 14 B12R1.16 CCOC(=O)C1=CC=C(C=C1)Cl S705764 [0,0,0,0,0,0|1,0,0]=1 15 B12R1.16 CCOC(=O)C1=CC=C(C=C1)N R284645 [0,0,0,0,0,0|1,0,0]=1 16 B12R1.16 CCOC(=O)C1=CC=C(C=N1)N CDS021056 [0,0,0,0,0,0|2,0,0]=2 17 B12R1.16 CCOC(=O)C1=CC=[N+](C=C1)C R179094 [0,0,0,0,0,0|2,0,0]=2 18 B12R1.16 CNCC(O)C1=CC=C(C=C1)O S433233 [0,0,0,0,0,0|2,0,2]=4 19 B12R1.16 N#CSC(=O)C1=CC=C(C=C1)Cl PH008446 [0,0,0,0,0,0|2,1,1]=4 20 B12R1.16 O=C(CCBr)C1=CC=C(C=C1)Br OTV000778 [0,0,0,0,0,0|3,0,0]=3 21 B12R1.16 O=C(N=C=S)C1=CC=C(C=C1)Br PH000411 [0,0,0,0,0,0|3,0,1]=4 22 B12R1.16 O=S(CCO)C1=CC=C(C=C1)Cl T252719 [0,0,0,0,0,0|4,0,0]=4 23 B11R1.1 CCCCC1=CC=C(C=C1)Cl TMT00677 [1,0,0,0,0,0|2,0,1]=4 24 B11R1.1 CCCCC1=CC=C(C=C1)O CDS001507 [1,0,0,0,0,0|1,0,1]=3 25 B11R1.1 CCCSC1=CC=C(C=C1)C S832839 [1,0,0,0,0,0|3,0,0]=4 26 B11R1.1 CCCSC1=CC=C(C=C1)N CBR01435 [1,0,0,0,0,0|3,0,0]=4 27 B11R1.1 CCNCC1=CC=C(C=C1)Cl PH011023 [1,0,0,0,0,0|2,0,1]=4 28 B11R1.1 NCCOC1=CC=C(C=C1)O PH008478 [1,0,0,0,0,0|3,0,0]=4 29 B11R1.16 C=CCC(=O)C1=CC=CC=C1 T216402 [1,0,0,0,0,0|1,0,2]=4 30 B11R1.16 CCCC(C)C1=CC=CC=C1 S570958 [1,0,0,0,0,0|2,0,1]=4 31 B11R1.16 CCCC(N)C1=CC=CC=C1 CBR00785 [1,0,0,0,0,0|2,0,1]=4 32 B11R1.16 CCCS(=O)C1=CC=CC=C1 S799858 [1,0,0,0,0,0|2,0,0]=3 33 B11R1.16 CCNC(=O)C1=CC=CC=C1 S681059 [1,0,0,0,0,0|1,0,0]=2 34 B11R1.16 CCNC(=O)C1=CN=CC=C1 S435422 [1,0,0,0,0,0|2,0,0]=3 35 B11R1.16 CN/N=C(\N)/C1=CC=CC=C1 S32353 [1,0,0,0,0,0|3,0,0]=4 36 B11R1.16 CSCC(=O)C1=CC=CC=C1 S834017 [1,0,0,0,0,0|2,0,0]=3 37 B11R1.16 N#CNC(=O)C1=CC=CC=C1 S923761 [1,0,0,0,0,0|2,0,1]=4 38 B11R1.16 O=C(C#C[Cu])C1=CC=CC=C1 R252387 [1,0,0,0,0,0|2,0,1]=4 39 B11R1.16 O=C(NCO)C1=CC=CC=C1 S403466 [1,0,0,0,0,0|2,0,0]=3 40 B11R1.16 O=C(SCO)C1=CC=CC=C1 PH006830 [1,0,0,0,0,0|1,1,0]=3 41 B11R1.22 C/C(=N\O)/C1=CC=C(C=C1)O PH004057 [1,0,0,0,0,0|3,0,0]=4 42 B11R1.22 CC1=CC=C(C=C1)C(=O)C#N S34623 [1,0,0,0,0,0|2,0,1]=4 43 B11R1.22 CC1=CC=C(C=N1)C(=O)CCl PH019170 [1,0,0,0,0,0|3,0,0]=4 44 B11R1.22 CCC(=O)C1=CC=C(C=C1)N PH006875 [1,0,0,0,0,0|1,0,0]=2 45 B11R1.22 CCC(Cl)C1=CC=C(C=C1)C S722235 [1,0,0,0,0,0|2,0,1]=4 46 B11R1.22 CCC(N)C1=CC=C(C=C1)C CBR02307 [1,0,0,0,0,0|2,0,1]=4 47 B11R1.22 CCC(N)C1=CC=C(C=C1)F CDS005688 [1,0,0,0,0,0|2,0,1]=4 48 B11R1.22 CCC(N)C1=CC=C(C=C1)O CBR00896 [1,0,0,0,0,0|1,0,1]=3 49 B11R1.22 CCC(O)C1=CC=C(C=C1)Br S434892 [1,0,0,0,0,0|1,0,2]=4 50 B11R1.22 CCC(O)C1=CC=C(C=C1)Cl S434884 [1,0,0,0,0,0|1,0,2]=4 51 B11R1.22 CCC(O)C1=CC=C(C=C1)F S434876 [1,0,0,0,0,0|1,0,2]=4 52 B11R1.22 CC[C@@H](O)C1=CC=C(C=C1)Cl PH018690 [1,0,0,0,0,0|1,0,2]=4 53 B11R1.22 CC[C@H](O)C1=CC=C(C=C1)Cl PH018691 [1,0,0,0,0,0|1,0,2]=4 54 B11R1.22 CNC(=O)C1=CC=C(C=C1)Br CDS003953 [1,0,0,0,0,0|2,0,0]=3 55 B11R1.22 CNC(=O)C1=CC=C(C=C1)C R580023 [1,0,0,0,0,0|2,0,0]=3 56 B11R1.22 CNC(=O)C1=CC=C(C=C1)F PH011769 [1,0,0,0,0,0|2,0,0]=3 57 B11R1.22 CNC(=O)C1=CC=C(C=C1)N CDS005578 [1,0,0,0,0,0|2,0,0]=3 58 B11R1.22 CNC(=O)C1=CC=C(C=N1)Br CDS007754 [1,0,0,0,0,0|3,0,0]=4 59 B11R1.22 CNC(=O)C1=CNC(=O)C=C1 EME00410 [1,0,0,0,0,0|2,0,1]=4 60 B11R1.22 COC(=O)C1=CC=C(C=N1)Br CDS003613 [1,0,0,0,0,0|2,0,0]=3 61 B11R1.22 COC(=O)C1=CC=C(C=N1)O CDS005288 [1,0,0,0,0,0|1,0,0]=2 62 B11R1.22 COC(=O)C1=CC=C(N=C1)Br CDS004061 [1,0,0,0,0,0|2,0,0]=3 63 B11R1.22 COC(=O)C1=CC=[N+](C=C1)[O-] S311014 [1,0,0,0,0,0|1,0,1]=3 64 B11R1.22 COC(=O)C1=CN=C(N=C1)N ANV00033 [1,0,0,0,0,0|3,0,0]=4 65 B11R1.22 COC(=O)C1=NC=C(C=N1)C PHB00068 [1,0,0,0,0,0|3,0,0]=4 66 B11R1.22 N#CC(=O)C1=CC=C(C=C1)Br S148997 [1,0,0,0,0,0|2,0,1]=4 67 B11R1.22 NCC(=O)C1=CC=C(C=C1)Cl S138916 [1,0,0,0,0,0|2,0,0]=3 68 B11R1.22 NCC(=O)C1=CC=C(C=C1)F CDS003453 [1,0,0,0,0,0|2,0,0]=3 69 B11R1.22 O/N=C(/O)\C1=CC=C(C=C1)O S566594 [1,0,0,0,0,0|2,0,1]=4 70 B11R1.22 O=C(CBr)C1=CC=C(C=C1)O CDS013566 [1,0,0,0,0,0|1,0,0]=2 71 B11R1.22 O=C(CCl)C1=CC=C(C=C1)Br S852406 [1,0,0,0,0,0|2,0,0]=3 72 B11R1.22 O=C(CCl)C1=CC=C(C=C1)O S313750 [1,0,0,0,0,0|1,0,0]=2 73 B13R1.17 C#CCNC(=O)C1=CC=C(C=C1)I CDS023358 [0,1,0,0,0,0|2,0,1]=4 74 B13R1.17 CC1=CC=C(C=C1)C(=O)CCCCl S344338 [0,1,0,0,0,0|2,0,0]=3 75 B13R1.17 CCCCC(=O)C1=CC=C(C=C1)C S409480 [0,1,0,0,0,0|2,0,0]=3 76 B13R1.17 CCCCC(=O)C1=CC=C(C=C1)Cl S344656 [0,1,0,0,0,0|2,0,0]=3 77 B13R1.17 CCCCC(=O)C1=CC=C(C=C1)F S349917 [0,1,0,0,0,0|2,0,0]=3 78 B13R1.17 CCCNC(=O)C1=CC=C(C=C1)Cl R462950 [0,1,0,0,0,0|2,0,0]=3 79 B13R1.17 CCCNC(=O)C1=CC=C(C=C1)F VBP00078 [0,1,0,0,0,0|2,0,0]=3 80 B13R1.17 N#CCCC(=O)C1=CC=C(C=C1)Br L481971 [0,1,0,0,0,0|2,0,1]=4 81 B13R1.17 N#CCCC(=O)C1=CC=C(C=C1)Cl L481963 [0,1,0,0,0,0|2,0,1]=4 82 B13R1.17 N#CCCC(=O)C1=CC=C(C=C1)F L481998 [0,1,0,0,0,0|2,0,1]=4 83 B13R1.17 N#CCNC(=O)C1=CC=C(C=C1)Cl R462977 [0,1,0,0,0,0|2,0,1]=4 84 B13R1.17 O=C(CCCCl)C1=CC=C(C=C1)Br PH011618 [0,1,0,0,0,0|2,0,0]=3 85 B13R1.17 O=C(CCCCl)C1=CC=C(C=C1)Cl S535583 [0,1,0,0,0,0|2,0,0]=3 86 B13R1.17 O=C(CCCCl)C1=CC=C(C=C1)O R751758 [0,1,0,0,0,0|1,0,0]=2 87 B13R1.17 O=C(OCCO)C1=CC=C(C=C1)O CDS000361 [0,1,0,0,0,0|0,0,0]=1 88 B13R1.17 OCCNC(=S)C1=CC=C(C=C1)Br T149160 [0,1,0,0,0,0|2,1,0]=4 89 B13R1.132 CC(=CC(=O)C1=CC=C(C=C1)C)C S313874 [0,1,0,0,0,0|2,0,1]=4 90 B13R1.132 CC(=O)CC(=O)C1=CC=C(C=C1)Cl JRD0754 [0,1,0,0,0,0|2,0,1]=4 91 B13R1.132 CC(=O)NC(=O)C1=CC=C(C=C1)Cl PH009070 [0,1,0,0,0,0|2,0,1]=4 92 B13R1.132 CC(C)NC(=O)C1=CC=C(C=C1)N CBR01240 [0,1,0,0,0,0|2,0,0]=3 93 B13R1.132 CC(O)CC(=O)C1=CC=C(C=C1)O S563862 [0,1,0,0,0,0|1,0,0]=2 94 B13R1.452 C/C=C/C(=O)C1=CC=C(C=C1)OC PH007387 [0,1,0,0,0,0|1,0,1]=3 95 B13R1.452 CCCC(=O)C1=CC=C(C=C1)OC S535753 [0,1,0,0,0,0|1,0,0]=2 96 B13R1.452 CCOC(=O)C1=CC=C(C=C1)CBr CDS001471 [0,1,0,0,0,0|1,0,0]=2 97 B13R1.452 CCOC(=O)C1=CC=C(C=C1)CN CDS011342 [0,1,0,0,0,0|1,0,0]=2 98 B13R1.452 CCOC(=O)C1=CN=C(C=C1)NN PH018571 [0,1,0,0,0,0|2,0,0]=3 99 B13R1.452 CCOC(=O)C1=NC=C(C=C1)C#N KOB0123 [0,1,0,0,0,0|2,0,0]=3 100 B13R1.452 COC1=CC=C(C=C1)C(=O)/C=C/[O-] S732354 [0,1,0,0,0,0|2,0,1]=4 101 B13R1.452 COC1=CC=C(C=C1)C(=O)CCCl T276391 [0,1,0,0,0,0|2,0,0]=3 102 B13R1.466 CCCC(=O)C1=CC=C(C(=C1)C)C TMT00514 [0,1,0,0,0,0|2,0,0]=3 103 B13R1.466 CCOC(=O)C1=CC(=C(C=C1)C)N T303518 [0,1,0,0,0,0|1,0,0]=2 104 B13R1.466 CCOC(=O)C1=CC=C(C(=C1)C)C S434248 [0,1,0,0,0,0|1,0,0]=2 105 B13R1.1511 CCCC(=O)C1=C(C=C(C=C1)C)C OTV000738 [0,1,0,0,0,0|2,0,0]=3 106 B13R1.1511 CCCC(=O)C1=C(C=C(C=C1)Cl)O PH007973 [0,1,0,0,0,0|2,0,0]=3 107 B13R1.1511 CCOC(=O)C1=C(C=C(C=C1)C)C PH011191 [0,1,0,0,0,0|1,0,0]=2 108 B13R1.1511 CCOC(=O)C1=C(C=C(C=C1)Cl)N PH000524 [0,1,0,0,0,0|1,0,0]=2 109 B13R1.1511 CCOC(=O)C1=C(C=C(C=C1)N)Cl PH000496 [0,1,0,0,0,0|1,0,0]=2 110 B13R1.1511 CCOC(=O)C1=C(C=C(C=C1)O)O S947784 [0,1,0,0,0,0|0,0,0]=1 111 B13R1.1511 CCOC(=O)C1=C(N=C(C=C1)C)Cl PH003495 [0,1,0,0,0,0|2,0,0]=3 112 B13R1.1511 CCOC(=O)C1=C(N=C(N=C1)C)O S216038 [0,1,0,0,0,0|3,0,0]=4 113 B13R1.1511 CCOC(=O)C1=C(N=C(N=C1)N)O S423475 [0,1,0,0,0,0|3,0,0]=4 114 B13R1.1511 CCOC(=O)C1=C(N=C(N=C1)O)N S343374 [0,1,0,0,0,0|2,0,0]=3 115 B13R1.1511 CCOC(=O)C1=C(N=C(N=C1)S)N S348074 [0,1,0,0,0,0|2,1,0]=4 116 B13R1.1511 CCOC(=O)C1=C(N=C(N=C1)S)N S984035 [0,1,0,0,0,0|2,1,0]=4 117 B13R1.1511 CCOC(=O)C1=C(N=C(N=C1)S)[O-] S782920 [0,1,0,0,0,0|2,1,0]=4 118 B13R1.1511 CCOC(=O)C1=C(NC(=O)C=C1)C PHB00274 [0,1,0,0,0,0|1,0,1]=3 119 B13R1.1511 CCOC(=O)C1=CN=C(C=C1Cl)Cl ANV00099 [0,1,0,0,0,0|2,0,0]=3 120 B13R1.1511 CCOC(=O)C1=CNC(=S)NC1=O S349194 [0,1,0,0,0,0|2,1,0]=4 121 B13R1.1511 COCC(=O)C1=CC=C(C=C1O)O S863483 [0,1,0,0,0,0|2,0,0]=3 122 B13R2.12 BrC1=CC=C(C=C1)C2=NCCC2 PH004992 [0,0,0,1,0,0|3,0,0]=4 123 B13R2.12 BrC1=CC=C(C=C1)C2=NCCN2 L480665 [0,0,0,1,0,0|3,0,0]=4 124 B13R2.12 BrC1=CC=C(C=C1)C2=NCCS2 T149489 [0,0,0,1,0,0|2,1,0]=4 125 B13R2.12 CC1=CC=C(C=C1)C2=NCCS2 T149497 [0,0,0,1,0,0|2,1,0]=4 126 B13R2.12 ClC1=CC=C(C=C1)C2NCCO2 PH009374 [0,0,0,1,0,0|2,0,1]=4 127 B13R2.12 ClC1=CC=C(C=C1)C2OCCS2 T149462 [0,0,0,1,0,0|1,1,1]=4 128 B13R2.12 FC1=CC=C(C=C1)C2=NCCS2 T149578 [0,0,0,1,0,0|2,1,0]=4 129 B13R2.12 FC1=CC=C(C=C1)C2OCCO2 S432199 [0,0,0,1,0,0|1,0,2]=4 130 B13R2.12 NC1=CC=C(C=C1)C2=NCCO2 L497088 [0,0,0,1,0,0|2,0,0]=3 131 B13R2.520 CC1=CC=C(C=C1)C(=O)C2CC2 S372447 [0,0,0,1,0,0|2,0,0]=3 132 B13R2.5179 CC1=CC2=C(C=C1)C(=O)CCC2 S58085 [0,0,0,1,0,0|2,0,0]=3 133 B13R2.5179 CC1=CC2=C(C=C1)C(=O)CCO2 PH002854 [0,0,0,1,0,0|3,0,0]=4 134 B13R2.5179 CC1CCCC2=C1C=CC(=C2)O S956082 [0,0,0,1,0,0|2,0,1]=4 135 B13R2.5179 O=C1C=C2CCCC(=O)C2=CN1 PH008527 [0,0,0,1,0,0|2,0,1]=4 136 B13R2.5179 O=C1C=CC2=C(N1)CCCC2=O T326186 [0,0,0,1,0,0|2,0,1]=4 137 B13R2.5179 O=C1CCCC2=C1C=CC(=C2)Br T263710 [0,0,0,1,0,0|2,0,0]=3 138 B13R2.5179 O=C1CCCC2=CC(=CC=C12)Cl JRD0960 [0,0,0,1,0,0|2,0,0]=3 139 B13R2.5179 O=C1CCOC2=CC(=CC=C12)O PH011288 [0,0,0,1,0,0|2,0,0]=3 140 B13R2.5187 CC1CC(=O)C2=C1C=C(C=C2)O PH008300 [0,0,0,1,0,0|1,0,0]=2 141 B13R2.5187 O=C1OC(=O)C2=C1C=CC(=C2)Cl PH011762 [0,0,0,1,0,0|2,0,1]=4 142 B13R2.5187 O=C1OC(=O)C2=C1C=CC(=C2)O PH004941 [0,0,0,1,0,0|1,0,1]=3 143 B11R1.15 CCOC(=O)C1=CC=C(O1)Br S811386 [0,0,0,0,1,0|2,0,0]=3 144 B11R1.15 CCOC(=O)C1=CN=C(S1)C SYX00356 [0,0,0,0,1,0|3,0,0]=4 145 B11R1.15 CCOC(=O)C1=COC(=N1)Br CDS008103 [0,0,0,0,1,0|3,0,0]=4 146 B11R1.15 CCOC(=O)C1=CSC(=N1)Cl JRD0389 [0,0,0,0,1,0|3,0,0]=4 147 B13R1.19 C/C=C/C(=O)NC1=CC=C(C=C1)Br S718157 [0,0,0,0,0,1|2,0,1]=4 148 B13R1.19 C/C=C/C(=O)NC1=CC=C(C=C1)C S659401 [0,0,0,0,0,1|2,0,1]=4 149 B13R1.19 CC1=CC=C(C=C1)NC(=O)CCO S652881 [0,0,0,0,0,1|3,0,0]=4 150 B13R1.19 CC1=CC=C(C=C1)NC(=O)CCS S363057 [0,0,0,0,0,1|3,0,0]=4 151 B13R1.19 CCCC(=O)CC1=CC=C(C=C1)Cl ASX00033 [0,0,0,0,0,1|2,0,0]=3 152 B13R1.19 CCCC(=O)NC1=CC=C(C=C1)C R343293 [0,0,0,0,0,1|2,0,0]=3 153 B13R1.19 CCCC(=O)NC1=CC=C(C=C1)N R703184 [0,0,0,0,0,1|2,0,0]=3 154 B13R1.19 CCNC(=O)NC1=CC=C(C=C1)Br S628255 [0,0,0,0,0,1|2,0,0]=3 155 B13R1.19 CCNC(=O)NC1=CC=C(C=C1)C S644285 [0,0,0,0,0,1|2,0,0]=3 156 B13R1.19 CCNC(=O)NC1=CC=C(C=C1)Cl S279846 [0,0,0,0,0,1|2,0,0]=3 157 B13R1.19 CCNC(=O)NC1=CC=C(C=C1)Cl S591521 [0,0,0,0,0,1|2,0,0]=3 158 B13R1.19 CCNC(=O)OC1=CC=C(C=C1)C S690589 [0,0,0,0,0,1|2,0,0]=3 159 B13R1.19 CCNC(=S)NC1=CC=C(C=C1)Br TMT00107 [0,0,0,0,0,1|2,1,0]=4 160 B13R1.19 CCNC(=S)NC1=CC=C(C=C1)C S553816 [0,0,0,0,0,1|2,1,0]=4 161 B13R1.19 CCNC(=S)NC1=CC=C(C=C1)F TMT00076 [0,0,0,0,0,1|2,1,0]=4 162 B13R1.19 CCOC(=O)CC1=CC=C(C=C1)Cl S668745 [0,0,0,0,0,1|1,0,0]=2 163 B13R1.19 CCOC(=O)CC1=CC=C(C=C1)N PH009742 [0,0,0,0,0,1|1,0,0]=2 164 B13R1.19 CCOC(=O)CC1=CC=C(C=C1)O PH011119 [0,0,0,0,0,1|0,0,0]=1 165 B13R1.19 CCOC(=O)NC1=CC=C(C=C1)Br S666599 [0,0,0,0,0,1|1,0,0]=2 166 B13R1.19 CCOC(=O)NC1=CC=C(C=C1)C S643963 [0,0,0,0,0,1|1,0,0]=2 167 B13R1.19 CCOC(=O)NC1=CC=C(C=C1)Cl S361577 [0,0,0,0,0,1|1,0,0]=2 168 B13R1.19 CCOC(=O)NC1=CC=C(C=C1)N CBR00185 [0,0,0,0,0,1|1,0,0]=2 169 B13R1.19 CCOC(=O)OC1=CC=C(C=C1)Cl PH008708 [0,0,0,0,0,1|1,0,0]=2 170 B13R1.19 CONC(=O)NC1=CC=C(C=C1)Cl PH008685 [0,0,0,0,0,1|3,0,0]=4 171 B13R1.19 O=C(CCCl)NC1=CC=C(C=C1)F S529540 [0,0,0,0,0,1|3,0,0]=4 172 B10R1.1 CCCC1=CC=C(C=C1)Cl CDS002895 [2,0,0,0,0,0|1,0,1]=4 173 B10R1.1 CCNC1=CC=C(C=C1)Cl PH011437 [2,0,0,0,0,0|2,0,0]=4 174 B10R1.1 CCOC1=CC=C(C=C1)F S362093 [2,0,0,0,0,0|1,0,0]=3 175 B10R1.1 CCOC1=CC=C(C=C1)N S566292 [2,0,0,0,0,0|1,0,0]=3 176 B10R1.1 CCOC1=NC=C(C=C1)N PH010489 [2,0,0,0,0,0|2,0,0]=4 177 B10R1.1 CCSC1=CC=C(C=C1)C S832812 [2,0,0,0,0,0|1,1,0]=4 178 B10R1.1 CCSC1=CC=C(C=C1)N CBR00879 [2,0,0,0,0,0|1,1,0]=4 179 B10R1.1 COCC1=CC=C(C=C1)O S392596 [2,0,0,0,0,0|0,0,1]=3 180 B10R1.1 O/N=C/C1=CC=C(C=C1)O PH010937 [2,0,0,0,0,0|2,0,0]=4 181 B10R1.17 C(=C\C1=CC=CC=C1)\CN S302880 [2,0,0,0,0,0|2,0,0]=4 182 B10R1.17 CSC=CC1=CC=CC=C1 S332976 [2,0,0,0,0,0|2,0,0]=4 183 B10R1.15 C1(C=CCC=C1)C(=O)OC T175234 [2,0,0,0,0,0|0,0,2]=4 184 B10R1.15 C=C(OC)C1=CC=CC=C1 PH000315 [2,0,0,0,0,0|1,0,0]=3 185 B10R1.15 CCB(N)C1=CC=CC=C1 S320773 [2,0,0,0,0,0|2,0,0]=4 186 B10R1.15 CCC(=O)C1=NC=CC=C1 CDS007501 [2,0,0,0,0,0|1,0,0]=3 187 B10R1.15 CCN(C)C1=CC=CC=C1 R750956 [2,0,0,0,0,0|2,0,0]=4 188 B10R1.15 CCN(N)C1=CC=CC=C1 PH010945 [2,0,0,0,0,0|2,0,0]=4 189 B10R1.15 CSC(=O)C1=CC=CC=C1 S918059 [2,0,0,0,0,0|0,1,0]=3 190 B10R1.15 NCC(=O)C1=CC=NC=C1 PH019007 [2,0,0,0,0,0|2,0,0]=4 191 B10R1.15 NNC(=O)C1=CC=CC=C1 S463663 [2,0,0,0,0,0|2,0,0]=4 192 B10R1.15 O=C(CBr)C1=NC=CC=C1 CDS017722 [2,0,0,0,0,0|2,0,0]=4 193 B10R1.15 O=C(N[O-])C1=CC=CC=C1 S453080 [2,0,0,0,0,0|2,0,0]=4 194 B10R1.15 [Li]OS(=O)C1=CC=CC=C1 S301140 [2,0,0,0,0,0|2,0,0]=4 195 B10R1.13 C=C(C)C1=CC=C(C=C1)F CDS001211 [2,0,0,0,0,0|2,0,0]=4 196 B10R1.13 CC(=O)C1=CC=C(C=N1)C CBR02273 [2,0,0,0,0,0|2,0,0]=4 197 B10R1.13 CC(=O)C1=CC=C(N=C1)Cl CDS007858 [2,0,0,0,0,0|2,0,0]=4 198 B10R1.13 CC(=O)C1=CC=[N+](C=C1)C R228613 [2,0,0,0,0,0|2,0,0]=4 199 B10R1.13 CC1=CC=C(C=C1)S(=O)O T212016 [2,0,0,0,0,0|2,0,0]=4 200 B10R1.13 CC1=CC=C(N=C1)C(=O)O CDS015362 [2,0,0,0,0,0|2,0,0]=4 201 B10R1.13 C[N+]1=CC=C(C=C1)C(=O)O S407054 [2,0,0,0,0,0|2,0,0]=4 202 B10R1.13 N=C(N)C1=CC=C(C=C1)O L496618 [2,0,0,0,0,0|2,0,0]=4 203 B10R1.13 N=C(N)C1=CC=C(C=C1)O PH016728 [2,0,0,0,0,0|2,0,0]=4 204 B10R1.13 N=C(N)C1=CC=C(C=C1)O S761559 [2,0,0,0,0,0|2,0,0]=4 205 B10R1.13 NC(=O)C1=CN=C(C=C1)O EME00449 [2,0,0,0,0,0|2,0,0]=4 206 B10R1.13 NC(=S)C1=CC=C(C=C1)O CDS003997 [2,0,0,0,0,0|1,1,0]=4 207 B10R1.13 NC1=CC=C(C=C1)C(=O)O S820083 [2,0,0,0,0,0|1,0,0]=3 208 B10R1.13 NC1=CC=C(C=C1)C(=O)[O-] S571024 [2,0,0,0,0,0|1,0,1]=4 209 B10R1.13 O=C(O)C1=CC=C(C=N1)Cl CDS003151 [2,0,0,0,0,0|2,0,0]=4 210 B10R1.13 O=C(O)C1=CC=C(C=N1)O CDS004398 [2,0,0,0,0,0|1,0,0]=3 211 B10R1.13 O=C([O-])C1=CC=C(C=C1)I S840890 [2,0,0,0,0,0|1,0,1]=4 212 B12R1.1 CCC/C=C/C1=CC=C(C=C1)Cl PH008528 [1,1,0,0,0,0|2,0,0]=4 213 B12R1.1 OCC/N=C/C1=CC=C(C=C1)Cl S753289 [1,1,0,0,0,0|2,0,0]=4 214 B12R1.1 OCC/N=C/C1=CC=C(C=C1)O S691011 [1,1,0,0,0,0|1,0,0]=3 215 B12R1.21 CC(=O)C=CC1=CC=C(C=C1)O S350656 [1,1,0,0,0,0|1,0,1]=4 216 B12R1.21 CC(C)/N=C/C1=CC=C(C=C1)Cl PH008253 [1,1,0,0,0,0|2,0,0]=4 217 B12R1.21 CC(C)CCC1=CC=C(C=C1)O S511803 [1,1,0,0,0,0|1,0,1]=4 218 B12R1.71 CCNCC1=CC=C(C=C1)OC PH009847 [1,1,0,0,0,0|1,0,1]=4 219 B12R1.3 CCCN(N=O)C1=CC=CC=C1 PH007170 [1,1,0,0,0,0|2,0,0]=4 220 B12R1.17 CCNC(=O)C1=CC(=CC=C1)O EME00412 [1,1,0,0,0,0|1,0,0]=3 221 B12R1.17 CCNC(=O)C1=CC=CC(=C1)N CBR00239 [1,1,0,0,0,0|1,0,0]=3 222 B12R1.17 CCNC(=O)C1=CC=CC(=N1)Br PH018909 [1,1,0,0,0,0|2,0,0]=4 223 B12R1.17 CCNC(=O)C1=NC(=CC=C1)F PH018644 [1,1,0,0,0,0|2,0,0]=4 224 B12R1.17 CCOC(=O)C1=CC(=CN=C1)Br CDS003122 [1,1,0,0,0,0|1,0,0]=3 225 B12R1.17 CCOC(=O)C1=CC(=NC=C1)N ADE000143 [1,1,0,0,0,0|1,0,0]=3 226 B12R1.17 CCOC(=O)C1=CC(=NC=N1)N PH017297 [1,1,0,0,0,0|2,0,0]=4 227 B12R1.17 CCOC(=O)C1=C[N+](=CC=C1)C R175366 [1,1,0,0,0,0|1,0,0]=3 228 B12R1.30 C=CCNC(=O)C1=CC=CC=C1 S884553 [1,1,0,0,0,0|1,0,1]=4 229 B12R1.30 C=CCOC(=O)C1=CC=CC=C1 S437867 [1,1,0,0,0,0|0,0,1]=3 230 B12R1.30 CC(OCCO)C1=CC=CC=C1 PH001956 [1,1,0,0,0,0|1,0,1]=4 231 B12R1.30 CCCNC(=O)C1=CC=CC=C1 S779121 [1,1,0,0,0,0|1,0,0]=3 232 B12R1.30 CCSCC(=O)C1=CC=CC=C1 S577030 [1,1,0,0,0,0|0,1,0]=3 233 B12R1.30 CN/C=C/C(=O)C1=CC=CC=C1 S732370 [1,1,0,0,0,0|1,0,1]=4 234 B12R1.30 N#CCNC(=O)C1=CC=CC=C1 L159336 [1,1,0,0,0,0|1,0,1]=4 235 B12R1.30 NCCNC(=O)C1=CC=CN=C1 CDS014760 [1,1,0,0,0,0|2,0,0]=4 236 B12R1.30 NCCSC(=O)C1=CC=CC=C1 S412244 [1,1,0,0,0,0|0,1,0]=3 237 B12R1.30 NCCSC(=O)C1=CC=CC=C1 S445061 [1,1,0,0,0,0|0,1,0]=3 238 B12R1.30 O=C(NCCBr)C1=CC=CC=C1 PH010822 [1,1,0,0,0,0|1,0,0]=3 239 B12R1.30 O=C(NCCO)C1=CC=CC=C1 EME00384 [1,1,0,0,0,0|1,0,0]=3 240 B12R1.30 O=C(NCCO)C1=CN=CC=C1 EME00383 [1,1,0,0,0,0|2,0,0]=4 241 B12R1.30 O=C(OCCI)C1=CC=CC=C1 T245305 [1,1,0,0,0,0|0,0,0]=2 242 B12R1.30 OCCNC(=S)C1=CC=CC=C1 T149144 [1,1,0,0,0,0|1,1,0]=4 243 B12R1.34 CC(CCl)C(=O)C1=CC=CC=C1 S919217 [1,1,0,0,0,0|2,0,0]=4 244 B12R1.39 CCCS(=O)(=O)C1=CC=CC=C1 PH006990 [1,1,0,0,0,0|2,0,0]=4 245 B12R1.39 CCNS(=O)(=O)C1=CC=CC=C1 PH009839 [1,1,0,0,0,0|2,0,0]=4 246 B12R1.107 C/C(=C/C(C)C)/C1=CC=CC=C1 S674036 [1,1,0,0,0,0|2,0,0]=4 247 B12R1.107 CC(C)CC(=O)C1=CC=CC=C1 S561150 [1,1,0,0,0,0|1,0,0]=3 248 B12R1.107 CC(C)CC(=O)C1=CC=CN=C1 CBR01334 [1,1,0,0,0,0|2,0,0]=4 249 B12R1.107 CC(C)OC(=O)C1=CC=CC=C1 CDS000576 [1,1,0,0,0,0|0,0,0]=2 250 B12R1.308 C=COC(=O)C1=CC=CC=C1O S375306 [1,1,0,0,0,0|0,0,2]=4 251 B12R1.308 CCNC(=O)C1=C(C=CC=C1)C R467715 [1,1,0,0,0,0|1,0,0]=3 252 B12R1.308 CCNC(=O)C1=CC=CN=C1Cl VBP00047 [1,1,0,0,0,0|2,0,0]=4 253 B12R1.308 CCOC(=O)C1=C(C=CC=C1)F PH014251 [1,1,0,0,0,0|0,0,0]=2 254 B12R1.308 CCOC(=O)C1=C(N=CN=C1)Cl CDS020986 [1,1,0,0,0,0|2,0,0]=4 255 B12R1.308 CCOC(=O)C1=C(N=NC=C1)O CDS021208 [1,1,0,0,0,0|2,0,0]=4 256 B12R1.308 CCOC(=O)C1=CC=CC=[N+]1C R179035 [1,1,0,0,0,0|1,0,0]=3 257 B12R1.308 CCOC(=O)C1=NC=CC=C1O PH009854 [1,1,0,0,0,0|1,0,0]=3 258 B12R1.308 CNNC(=O)C1=CC=CC=C1O PH008875 [1,1,0,0,0,0|2,0,0]=4 259 B12R1.308 O=C(NCO)C1=CC=CC=C1O S385050 [1,1,0,0,0,0|2,0,0]=4 260 B12R1.5 CCC(O)C1=CC=C(C=C1)OC S434906 [1,1,0,0,0,0|0,0,2]=4 261 B12R1.5 CCC1=CC=C(C=C1)C(=O)CCl OTV000342 [1,1,0,0,0,0|2,0,0]=4 262 B12R1.5 CNC(=O)C1=CC=C(C=C1)C#N EME00409 [1,1,0,0,0,0|2,0,0]=4 263 B12R1.5 CNC(=O)C1=CC=C(C=C1)CN CBR01678 [1,1,0,0,0,0|2,0,0]=4 264 B12R1.5 CNC(=O)C1=CC=C(C=C1)OC R580058 [1,1,0,0,0,0|1,0,0]=3 265 B12R1.5 CNC(=O)C1=CC=C(C=C1)SC S762156 [1,1,0,0,0,0|1,1,0]=4 266 B12R1.5 CNC1=CC=C(C=C1)C(=O)OC S943266 [1,1,0,0,0,0|1,0,0]=3 267 B12R1.5 COC(=O)C1=CC=C(C=C1)SC JRD0440 [1,1,0,0,0,0|0,1,0]=3 268 B12R1.5 COC(=O)C1=CC=C(N=C1)C=O CDS016358 [1,1,0,0,0,0|1,0,1]=4 269 B12R1.5 COC(=O)C1=CC=C(N=C1)OC PH011211 [1,1,0,0,0,0|1,0,0]=3 270 B12R1.5 COC(=O)C1=CN=C(C=C1)CO ADE000411 [1,1,0,0,0,0|1,0,0]=3 271 B12R1.5 CSC1=CC=C(C=C1)C(=O)CBr JRD0350 [1,1,0,0,0,0|1,1,0]=4 272 B12R1.5 N#CC1=CC=C(C=C1)C(=O)CN PH017796 [1,1,0,0,0,0|2,0,0]=4 273 B12R1.5 [C-]#[N+]C1=CC=C(C=C1)C(=O)OC PH015477 [1,1,0,0,0,0|1,0,0]=3 274 B12R1.9 CCS(=O)(=O)C1=CC=C(C=C1)Cl TMT00215 [1,1,0,0,0,0|2,0,0]=4 275 B12R1.9 CCS(=O)(=O)C1=CC=C(C=C1)F PH003114 [1,1,0,0,0,0|2,0,0]=4 276 B12R1.12 CC/C(=N\O)/C1=CC=C(C=C1)Cl PH007820 [1,1,0,0,0,0|1,0,1]=4 277 B12R1.20 CC(Cl)C(=O)C1=CC=C(C=C1)F PH015115 [1,1,0,0,0,0|1,0,0]=3 278 B12R1.20 CC1=CC=C(C=C1)C(=O)C(C)Br OTV000292 [1,1,0,0,0,0|1,0,0]=3 279 B12R1.20 CC1=CC=C(C=C1)C(=O)C(C)C S732516 [1,1,0,0,0,0|1,0,0]=3 280 B12R1.20 CC1=CC=C(C=C1)C(=O)N(C)C S886033 [1,1,0,0,0,0|2,0,0]=4 281 B12R1.20 CN(C)C(=O)C1=CC=C(C=C1)Br CDS003955 [1,1,0,0,0,0|2,0,0]=4 282 B12R1.20 CN(C)C(=O)C1=CC=C(C=C1)Cl L168815 [1,1,0,0,0,0|2,0,0]=4 283 B12R1.20 CN(C)C(=O)C1=CC=C(C=C1)I L168521 [1,1,0,0,0,0|2,0,0]=4 284 B12R1.20 CN(C)C(=O)C1=CC=C(C=C1)O CDS011629 [1,1,0,0,0,0|1,0,0]=3 285 B12R1.20 O=C(C1=CC=C(C=C1)Br)C(Br)Br S356298 [1,1,0,0,0,0|2,0,0]=4 286 B12R1.20 O=C(C1=CC=C(C=C1)Cl)C(Cl)Cl S766674 [1,1,0,0,0,0|2,0,0]=4 287 B12R1.367 CC1=C(C=C(C=C1)C(=O)CCl)C OTV000344 [1,1,0,0,0,0|2,0,0]=4 288 B12R1.367 CC1=C(C=CC(=C1)C(=O)CCl)O PH016234 [1,1,0,0,0,0|1,0,0]=3 289 B12R1.367 CCC(=O)C1=CC=C(C(=C1)C)C OTV000603 [1,1,0,0,0,0|1,0,0]=3 290 B12R1.367 CCC(=O)C1=CC=C(C(=C1)O)O PH011570 [1,1,0,0,0,0|0,0,0]=2 291 B12R1.367 CCC(C)C1=CC=C(C(=C1)Br)O PH010070 [1,1,0,0,0,0|1,0,1]=4 292 B12R1.367 CCC(C)C1=CC=C(C(=C1)N)O S626791 [1,1,0,0,0,0|1,0,1]=4 293 B12R1.367 CCC(C)C1=CC=C(C(=C1)O)O PH007367 [1,1,0,0,0,0|1,0,1]=4 294 B12R1.367 CNC(=O)C1=CC(=C(C=C1)C)N CBR00280 [1,1,0,0,0,0|2,0,0]=4 295 B12R1.367 CNC(=O)C1=CC=C(C(=C1)Cl)Cl PH007550 [1,1,0,0,0,0|2,0,0]=4 296 B12R1.367 CNC(=O)C1=CC=C(C(=C1)N)Cl PH009943 [1,1,0,0,0,0|2,0,0]=4 297 B12R1.367 COC(=O)C1=CC(=C(C=C1)C)C PH000182 [1,1,0,0,0,0|1,0,0]=3 298 B12R1.367 COC(=O)C1=CC(=C(C=C1)N)O CDS014285 [1,1,0,0,0,0|1,0,0]=3 299 B12R1.367 COC(=O)C1=CC(=C(C=C1)O)N CDS014143 [1,1,0,0,0,0|0,0,0]=2 300 B12R1.367 COC(=O)C1=CC(=O)C(=CO1)O PH009864 [1,1,0,0,0,0|1,0,0]=3 301 B12R1.367 COC(=O)C1=CC=C(C(=C1)Br)O CDS011072 [1,1,0,0,0,0|0,0,0]=2 302 B12R1.367 COC(=O)C1=CC=C(C(=C1)Cl)O PH011381 [1,1,0,0,0,0|0,0,0]=2 303 B12R1.367 COC(=O)C1=CN(C(=O)C=C1)C S954683 [1,1,0,0,0,0|1,0,1]=4 304 B12R1.367 O=C(CBr)C1=CC(=C(C=C1)F)Cl L446610 [1,1,0,0,0,0|2,0,0]=4 305 B12R1.367 O=C(CBr)C1=CC=C(C(=C1)F)F CDS016555 [1,1,0,0,0,0|2,0,0]=4 306 B12R1.367 O=C(CCl)C1=CC(=C(C=C1)O)Cl PH015360 [1,1,0,0,0,0|1,0,0]=3 307 B12R1.367 O=C(NO)C1=CC=C(C(=C1)O)O PH005131 [1,1,0,0,0,0|2,0,0]=4 308 B12R1.1703 CC1=CC(=C(C=C1)C(=O)CBr)C PH010309 [1,1,0,0,0,0|2,0,0]=4 309 B12R1.1703 CC1=CC(=CC=C1C(=O)CCl)O R738417 [1,1,0,0,0,0|1,0,0]=3 310 B12R1.1703 CC1=CC=C(C(=C1)C)C(=O)CCl OTV000341 [1,1,0,0,0,0|2,0,0]=4 311 B12R1.1703 CCC(=O)C1=C(C=C(C=C1)Br)O PH006805 [1,1,0,0,0,0|1,0,0]=3 312 B12R1.1703 CCC(=O)C1=CC=C(C=C1Cl)Cl S757217 [1,1,0,0,0,0|1,0,0]=3 313 B12R1.1703 CCC(=O)C1=CC=C(C=C1O)F JRD0661 [1,1,0,0,0,0|1,0,0]=3 314 B12R1.1703 CNC(=O)C1=C(C=C(C=C1)Cl)Cl S15629 [1,1,0,0,0,0|2,0,0]=4 315 B12R1.1703 COC(=O)C1=C(C=C(C=C1)C)C EME00062 [1,1,0,0,0,0|1,0,0]=3 316 B12R1.1703 COC(=O)C1=C(C=C(C=C1)N)Cl PH009694 [1,1,0,0,0,0|1,0,0]=3 317 B12R1.1703 COC(=O)C1=C(C=C(C=C1)N)O PH001949 [1,1,0,0,0,0|1,0,0]=3 318 B12R1.1703 COC(=O)C1=CC=C(C=C1N)Br CDS022573 [1,1,0,0,0,0|1,0,0]=3 319 B12R1.1703 COC(=O)C1=CC=C(C=C1N)F CDS023419 [1,1,0,0,0,0|1,0,0]=3 320 B12R1.1703 COC(=O)C1=CC=C(C=C1O)Br JRD0832 [1,1,0,0,0,0|1,0,0]=3 321 B12R1.1703 COC(=O)C1=CC=C(C=C1O)C PH011099 [1,1,0,0,0,0|1,0,0]=3 322 B12R1.1703 COC(=O)C1=CC=C(C=C1O)F JRD0834 [1,1,0,0,0,0|1,0,0]=3 323 B12R1.1703 COC(=O)C1=CC=C(N=C1Cl)Br ADE000594 [1,1,0,0,0,0|2,0,0]=4 324 B12R1.1703 COC(=O)C1=NC=C(C=C1F)Br ADE000142 [1,1,0,0,0,0|2,0,0]=4 325 B12R1.1703 COC(=O)C1=NC=C(C=C1N)Br ADE000144 [1,1,0,0,0,0|2,0,0]=4 326 B12R1.103 CC(C)OC(=O)C1=CC=C(S1)Br KOB0163 [0,1,0,0,1,0|2,0,0]=4 327 B12R1.313 CCOC(=O)C1=C(C=C(O1)Br)Br S814628 [0,1,0,0,1,0|2,0,0]=4 328 B12R1.313 CCOC(=O)C1=C(C=C(S1)C)N JRD0474 [0,1,0,0,1,0|2,0,0]=4 329 B12R1.313 CCOC(=O)C1=C(NC(=C1)C)C T326259 [0,1,0,0,1,0|2,0,0]=4 330 B12R1.314 CCOC(=O)C1=CC(=C(O1)Br)Br S814520 [0,1,0,0,1,0|2,0,0]=4 331 B12R1.1579 CCOC(=O)C1=C(C(=CO1)Br)Br S839167 [0,1,0,0,1,0|2,0,0]=4 332 B12R1.1579 CCOC(=O)C1=C(C(=CO1)Cl)Cl S811378 [0,1,0,0,1,0|2,0,0]=4 333 B14R1.33 C#CCOC(=O)NC1=CC=C(C=C1)Cl PH009320 [0,1,0,0,0,1|1,0,1]=4 334 B14R1.33 C=CCOC(=O)NC1=CC=C(C=C1)Br S666610 [0,1,0,0,0,1|1,0,1]=4 335 B14R1.33 C=CCOC(=O)NC1=CC=C(C=C1)C S666602 [0,1,0,0,0,1|1,0,1]=4 336 B14R1.33 C=CCOC(=O)NC1=CC=C(C=C1)Cl S586293 [0,1,0,0,0,1|1,0,1]=4 337 B14R1.33 C=CCOC(=O)NC1=CC=C(C=C1)F S601829 [0,1,0,0,0,1|1,0,1]=4 338 B14R1.33 CC1=CC=C(C=C1)NC(=O)NCCCl S752983 [0,1,0,0,0,1|2,0,0]=4 339 B14R1.33 CC1=CC=C(C=C1)NC(=O)OCCCl S612766 [0,1,0,0,0,1|1,0,0]=3 340 B14R1.33 CC1=CC=C(C=C1)OC(=O)NCCO R465992 [0,1,0,0,0,1|2,0,0]=4 341 B14R1.33 CCCNC(=O)NC1=CC=C(C=C1)Br S665045 [0,1,0,0,0,1|2,0,0]=4 342 B14R1.33 CCCNC(=O)NC1=CC=C(C=C1)C S644374 [0,1,0,0,0,1|2,0,0]=4 343 B14R1.33 CCCNC(=O)NC1=CC=C(C=C1)Cl S279854 [0,1,0,0,0,1|2,0,0]=4 344 B14R1.33 CCCNC(=O)NC1=CC=C(C=C1)Cl S591343 [0,1,0,0,0,1|2,0,0]=4 345 B14R1.33 CCCNC(=O)SC1=CC=C(C=C1)Cl S844063 [0,1,0,0,0,1|2,0,0]=4 346 B14R1.33 CCCNC(=S)NC1=CC=C(C=C1)O S691496 [0,1,0,0,0,1|1,1,0]=4 347 B14R1.33 CCCOC(=O)NC1=CC=C(C=C1)C S643874 [0,1,0,0,0,1|1,0,0]=3 348 B14R1.33 CCCOC(=O)NC1=CC=C(C=C1)Cl S586285 [0,1,0,0,0,1|1,0,0]=3 349 B14R1.33 CCCSC(=O)NC1=CC=C(C=C1)Br S631655 [0,1,0,0,0,1|1,1,0]=4 350 B14R1.33 CCCSC(=O)NC1=CC=C(C=C1)C S652326 [0,1,0,0,0,1|1,1,0]=4 351 B14R1.33 CCONC(=O)NC1=CC=C(C=C1)Br R452750 [0,1,0,0,0,1|1,0,0]=3 352 B14R1.33 O=C(NC1=CC=C(C=C1)Br)OCCCl S628158 [0,1,0,0,0,1|1,0,0]=3 353 B14R1.33 O=C(NC1=CC=C(C=C1)Cl)OCCCl S612723 [0,1,0,0,0,1|1,0,0]=3 354 B14R1.33 O=C(NC1=CC=C(C=C1)F)OCCCl S714291 [0,1,0,0,0,1|1,0,0]=3 355 B14R1.33 O=C(NCCO)NC1=CC=C(C=C1)Cl R468649 [0,1,0,0,0,1|2,0,0]=4 356 B14R1.35 CCOC(=O)C(=O)C1=CC=C(C=C1)Cl CDS004599 [0,1,0,0,0,1|1,0,0]=3 357 B14R1.35 CCOC(=O)C(=O)C1=CC=C(C=C1)F CDS006139 [0,1,0,0,0,1|1,0,0]=3 358 B14R1.35 CCOC(=O)C(O)C1=CC=C(C=C1)Cl PH009794 [0,1,0,0,0,1|1,0,0]=3 359 B14R1.134 CCC(Br)C(=O)NC1=CC=C(C=C1)C PH015153 [0,1,0,0,0,1|2,0,0]=4 360 B14R1.134 CCC(Br)C(=O)NC1=CC=C(C=C1)Cl PH011517 [0,1,0,0,0,1|2,0,0]=4 361 B14R1.134 CCC(Br)C(=O)NC1=CC=C(C=C1)F PH015152 [0,1,0,0,0,1|2,0,0]=4 362 B14R1.698 CC(C)NC(=O)NC1=CC=C(C=C1)Br S594067 [0,1,0,0,0,1|2,0,0]=4 363 B14R1.698 CC(C)NC(=O)NC1=CC=C(C=C1)Cl S279862 [0,1,0,0,0,1|2,0,0]=4 364 B14R1.698 CC(C)NC(=O)NC1=CC=C(C=C1)Cl S613487 [0,1,0,0,0,1|2,0,0]=4 365 B14R1.698 CC(C)NC(=O)NC1=CC=C(C=C1)F S713880 [0,1,0,0,0,1|2,0,0]=4 366 B14R1.698 CC(C)NC(=O)OC1=CC=C(C=C1)F S910201 [0,1,0,0,0,1|2,0,0]=4 367 B14R1.698 CC(C)OC(=O)NC1=CC=C(C=C1)Br S594199 [0,1,0,0,0,1|1,0,0]=3 368 B14R1.698 CC(C)OC(=O)NC1=CC=C(C=C1)Cl S586358 [0,1,0,0,0,1|1,0,0]=3 369 B14R1.698 CC(C)OC(=O)NC1=CC=C(C=C1)F S602051 [0,1,0,0,0,1|1,0,0]=3 370 B14R1.698 CC(C)SC(=O)NC1=CC=C(C=C1)Br S601713 [0,1,0,0,0,1|1,1,0]=4 371 B14R1.698 CC(C)SC(=O)NC1=CC=C(C=C1)Cl S644412 [0,1,0,0,0,1|1,1,0]=4 372 B14R1.698 CC(Cl)OC(=O)OC1=CC=C(C=C1)Cl S898708 [0,1,0,0,0,1|1,0,0]=3 373 B14R1.698 CC(Cl)OC(=O)SC1=CC=C(C=C1)Cl S898716 [0,1,0,0,0,1|1,0,0]=3 374 B14R1.698 CC1=CC=C(C=C1)NC(=O)NC(C)C S644668 [0,1,0,0,0,1|2,0,0]=4 375 B14R1.698 CC1=CC=C(C=C1)NC(=O)OC(C)C S612685 [0,1,0,0,0,1|1,0,0]=3 376 B14R1.698 CC1=CC=C(C=C1)NC(=O)SC(C)C S652318 [0,1,0,0,0,1|1,1,0]=4 377 B14R1.698 CC1=CC=C(C=C1)OC(=O)CC(C)C CDS000476 [0,1,0,0,0,1|2,0,0]=4 378 B14R1.954 CCCC(=O)OC1=CC=C(C=C1)C=O PH011493 [0,1,0,0,0,1|1,0,1]=4 379 B14R1.954 CCNC(=O)NC1=CC=C(C=C1)OC S623733 [0,1,0,0,0,1|1,0,0]=3 380 B14R1.954 CCNC(=S)NC1=CC=C(C=C1)OC PH010106 [0,1,0,0,0,1|1,1,0]=4 381 B14R1.954 CCOC(=O)CC1=CC=C(C=C1)OC T162671 [0,1,0,0,0,1|0,0,0]=2 382 B14R1.954 CCOC(=O)C[N+]1=CC=C(C=C1)C#N T111023 [0,1,0,0,0,1|2,0,0]=4 383 B14R1.954 CCOC(=O)NC1=CC=C(C=C1)OC S640514 [0,1,0,0,0,1|0,0,0]=2 384 B14R1.954 CCOC(=O)NC1=NC=C(C=N1)OC S217506 [0,1,0,0,0,1|2,0,0]=4 385 B14R1.954 COC1=CC=C(C=C1)NC(=O)CCCl L254983 [0,1,0,0,0,1|2,0,0]=4 386 B14R1.967 CCNC(=O)NC1=CC(=C(C=C1)C)C S650625 [0,1,0,0,0,1|2,0,0]=4 387 B14R1.967 CCNC(=O)NC1=CC=C(C(=C1)Cl)C S646636 [0,1,0,0,0,1|2,0,0]=4 388 B14R1.967 CCNC(=O)NC1=CC=C(C(=C1)Cl)Cl S613444 [0,1,0,0,0,1|2,0,0]=4 389 B14R1.967 CCOC(=O)NC1=CC(=C(C=C1)Cl)Cl S634433 [0,1,0,0,0,1|1,0,0]=3 390 B14R1.967 CCOC(=O)NC1=CC=C(C(=C1)Cl)C S625116 [0,1,0,0,0,1|1,0,0]=3 391 B14R1.967 CCSC(=O)NC1=CC=C(C(=C1)Cl)C TMT00297 [0,1,0,0,0,1|1,1,0]=4 392 B14R1.6823 CCCC(=O)NC1=C(C=C(C=C1)C)Br R343609 [0,1,0,0,0,1|2,0,0]=4 393 B14R1.6823 CCNC(=O)NC1=C(C=C(C=C1)C)C S606316 [0,1,0,0,0,1|2,0,0]=4 394 B14R1.6823 CCNC(=O)NC1=CC=C(C=C1C)Cl S604623 [0,1,0,0,0,1|2,0,0]=4 395 B14R1.6823 CCNC(=O)NC1=CC=C(C=C1Cl)Cl S623741 [0,1,0,0,0,1|2,0,0]=4 396 B14R1.6823 CCOC(=O)NC1=C(C=C(C=C1)C)C S615986 [0,1,0,0,0,1|1,0,0]=3 397 B14R1.6823 CCOC(=O)NC1=C(C=C(C=C1)Cl)C S601799 [0,1,0,0,0,1|1,0,0]=3 398 B14R1.6823 CCOC(=O)NC1=C(C=C(C=C1)Cl)Cl S667099 [0,1,0,0,0,1|1,0,0]=3 399 B14R1.6823 CCOC(=O)NC1=C(C=C(C=C1)N)O S605557 [0,1,0,0,0,1|1,0,0]=3 400 B14R1.6823 CCOC(=O)OC1=CC=C(C=C1Cl)Cl PH009866 [0,1,0,0,0,1|1,0,0]=3 401 B14R1.10 CCC(=O)NC(=O)C1=CC=C(C=C1)Cl PH009104 [0,2,0,0,0,0|2,0,0]=4 402 B14R1.10 CCC(C)NC(=O)C1=CC=C(C=C1)Br R269344 [0,2,0,0,0,0|2,0,0]=4 403 B14R1.10 CCC(C)NC(=O)C1=CC=C(C=C1)Cl R269336 [0,2,0,0,0,0|2,0,0]=4 404 B14R1.10 COC(=O)CC(=O)C1=CC=C(C=C1)O CDS000077 [0,2,0,0,0,0|1,0,1]=4 405 B14R1.19 CCCCCC(=O)C1=CC=C(C=C1)Cl S759295 [0,2,0,0,0,0|2,0,0]=4 406 B14R1.125 CCCOS(=O)(=O)C1=CC=C(C=C1)C PH000103 [0,2,0,0,0,0|2,0,0]=4 407 B14R1.125 CCONS(=O)(=O)C1=CC=C(C=C1)C R270954 [0,2,0,0,0,0|2,0,0]=4 408 B14R1.678 CC(=O)OCC(=O)C1=CC=C(C=C1)Br S82261 [0,2,0,0,0,0|1,0,1]=4 409 B14R1.678 CC(C)COC(=O)C1=CC=C(C=C1)N S520608 [0,2,0,0,0,0|1,0,0]=3 410 B14R1.678 CC1=CC=C(C=C1)C(=O)CCN(C)C S935220 [0,2,0,0,0,0|2,0,0]=4 411 B14R1.678 CC1=CC=C(C=C1)C(=O)NCC(C)C R591424 [0,2,0,0,0,0|2,0,0]=4 412 B14R1.678 O=C(O)CCC(=O)C1=CC=C(C=C1)O T136271 [0,2,0,0,0,0|1,0,1]=4 413 B14R1.926 CCCCC(=O)C1=CC=C(C=C1)OC S369608 [0,2,0,0,0,0|1,0,0]=3 414 B14R1.926 COC1=CC=C(C=C1)C(=O)CCC#N S935204 [0,2,0,0,0,0|1,0,1]=4 415 B14R1.926 COC1=CC=C(C=C1)C(=O)NCCO R644366 [0,2,0,0,0,0|1,0,0]=3 416 B14R1.941 CCCNC(=O)C1=CC=C(C(=C1)Cl)Cl PH009061 [0,2,0,0,0,0|2,0,0]=4 417 B14R1.941 CCCOC(=O)C1=CC=C(C(=C1)Cl)O PH010226 [0,2,0,0,0,0|0,0,0]=2 418 B14R1.2523 O=C(NCCBr)C1=CC=C(C=C1Cl)Cl PH015617 [0,2,0,0,0,0|2,0,0]=4 419 B14R1.7 CCC(Br)C(=O)C1=CC=C(C=C1)OC PH016227 [0,2,0,0,0,0|1,0,0]=3 420 B14R1.1003 CCC(C)C(=O)C1=CC=C(C(=C1)O)O PH008914 [0,2,0,0,0,0|1,0,0]=3 421 B14R1.2819 CCC(Br)C(=O)C1=C(C=C(C=C1)C)C OTV000777 [0,2,0,0,0,0|2,0,0]=4 422 B14R1.683 CC(C)(C)OC(=O)C1=CC=C(C=C1)O PH003356 [0,2,0,0,0,0|0,0,0]=2 423 B14R1.683 CC1=CC=C(C=C1)C(=O)NC(C)(C)C R547352 [0,2,0,0,0,0|2,0,0]=4 424 B14R1.685 CC(C)CC(=O)C1=CC=C(C(=C1)O)O PH008907 [0,2,0,0,0,0|1,0,0]=3 425 B14R1.685 CC1=CC(=CC=C1N)C(=O)NC(C)C CDS005658 [0,2,0,0,0,0|2,0,0]=4 426 B14R1.6048 CS(=O)CC(=O)C1=CC=C(C=C1O)O PH007734 [0,2,0,0,0,0|2,0,0]=4 427 B14R1.25 C(=O)NC1=CC=C(C=C1)C(=O)OCC S624446 [0,2,0,0,0,0|0,0,1]=3 428 B14R1.25 CCOC(=O)C1=CC=C(C=C1)N=C=S PH011638 [0,2,0,0,0,0|0,1,0]=3 429 B14R1.610 CCNC(=O)C1=CC=C(C=C1)[N+](=O)[O-] PH002402 [0,2,0,0,0,0|1,0,1]=4 430 B14R1.610 CCOC(=O)C1=CC=C(C=C1)C(Br)Br S373427 [0,2,0,0,0,0|1,0,0]=3 431 B14R1.610 CCOC(=O)C1=CC=[N+](C=C1)C(C)C R152072 [0,2,0,0,0,0|2,0,0]=4 432 B14R1.7234 CCOC(=O)C1=NC=C(C=C1Cl)C#N KOB0065 [0,2,0,0,0,0|2,0,0]=4 433 B14R1.626 CCOC(=O)C1=CC(=C(C=C1)O)OC S459267 [0,2,0,0,0,0|0,0,0]=2 434 B14R1.6821 CCOC(=O)C1=CC(=C(C(=C1)Cl)O)Cl PH011379 [0,2,0,0,0,0|0,0,0]=2 435 B14R1.6821 CCOC(=O)C1=CC(=C(C(=C1)Cl)O)Cl S361658 [0,2,0,0,0,0|0,0,0]=2 436 B14R1.6821 CCOC(=O)C1=CC(=C(C(=C1)O)Br)C PH018852 [0,2,0,0,0,0|1,0,0]=3 437 B14R1.7264 CCCC(=O)C1=CC(=C(C=C1O)O)O T308293 [0,2,0,0,0,0|1,0,0]=3 438 B14R1.7264 CCOC(=O)C1=CC(=C(C=C1N)Cl)Cl CDS023293 [0,2,0,0,0,0|1,0,0]=3 439 B14R1.7265 CCOC(=O)C1=CC=C(C(=C1O)C)O S940968 [0,2,0,0,0,0|0,0,0]=2 440 B14R1.7233 CCOC(=O)C1=C(C=C(C=N1)Cl)C#N KOB0124 [0,2,0,0,0,0|2,0,0]=4 441 B14R1.18765 CCOC(=O)C1(C=CC(=CC1=O)O)C S895431 [0,2,0,0,0,0|0,0,1]=3 442 B14R1.18811 CCCC(=O)C1=C(C=C(C=C1C)C)O R736163 [0,2,0,0,0,0|2,0,0]=4 443 B14R1.18811 CCOC(=O)C1=C(C=C(C=C1C)O)C S873845 [0,2,0,0,0,0|0,0,0]=2 444 B14R1.18811 CCOC(=O)C1=C(C=C(N=C1C)C)O R993247 [0,2,0,0,0,0|2,0,0]=4 445 B14R1.18811 COCC(=O)C1=C(C=C(C=C1O)O)O IDF00010 [0,2,0,0,0,0|2,0,0]=4 446 B12R1.1564 CCOC(=O)N1C=CC=CC=C1 T281778 [0,0,1,1,0,0|2,0,0]=4 447 B12R2.2 C1=CC=C(C=C1)C2=CCCC2 L170011 [1,0,0,1,0,0|2,0,0]=4 448 B12R2.2 C1=CC=C(C=C1)C2OCCS2 S653845 [1,0,0,1,0,0|0,1,1]=4 449 B12R2.1081 CC1=NCCC2=CC=CC=C12 T305197 [1,0,0,1,0,0|2,0,0]=4 450 B12R2.1081 O=C1CCCC2=C1C=CC=N2 PH009807 [1,0,0,1,0,0|2,0,0]=4 451 B12R2.1081 O=C1CCCC2=CC=NC=C12 CDS009119 [1,0,0,1,0,0|2,0,0]=4 452 B12R2.1081 O=C1CCNC2=CC=CC=C12 CDS014814 [1,0,0,1,0,0|2,0,0]=4 453 B12R2.1081 O=C1COCC2=CC=CC=C12 PH016275 [1,0,0,1,0,0|2,0,0]=4 454 B12R2.1081 O=C1NOCC2=C1C=CC=C2 PH009154 [1,0,0,1,0,0|2,0,0]=4 455 B12R2.1081 O=C1ON=CC2=C1C=CC=C2 PH008604 [1,0,0,1,0,0|1,0,1]=4 456 B12R2.1081 [PbH2]1SOC(=O)C2=C1C=CC=C2 S839485 [1,0,0,1,0,0|2,0,0]=4 457 B12R2.2028 CC1OC(=O)C2=C1C=CC=C2 PH010378 [1,0,0,1,0,0|0,0,0]=2 458 B12R2.2075 O=C(C1=CC=CN=C1)C2CC2 CBR00500 [1,0,0,1,0,0|2,0,0]=4 459 B12R2.2075 O=C(C1=CC=NC=C1)C2CC2 PH013260 [1,0,0,1,0,0|2,0,0]=4 460 B12R2.612 NC1=CC2=C(C=C1)C(=O)OC2 CDS002180 [1,0,0,1,0,0|1,0,0]=3 461 B12R2.612 O=C1CCC2=C1C=CC(=C2)S T285463 [1,0,0,1,0,0|0,1,0]=3 462 B12R2.612 O=C1NCC2=CC(=CC=C12)Br CDS009180 [1,0,0,1,0,0|2,0,0]=4 463 B14R2.926 CC1=CC=C(C=C1)N2CCCC2=O R434523 [0,0,0,1,0,1|2,0,0]=4 464 B14R2.926 CC1=CC=C(C=C1)N2CCNC2=O R594237 [0,0,0,1,0,1|2,0,0]=4 465 B14R2.926 NC1=CC=C(C=C1)N2CCCC2=O CBR00182 [0,0,0,1,0,1|2,0,0]=4 466 B14R2.926 O=C1CCCN1C2=CC=C(C=C2)Cl R434604 [0,0,0,1,0,1|2,0,0]=4 467 B14R2.949 CC1=CC=C(C=C1)NC(=O)C2CC2 S844101 [0,0,0,1,0,1|2,0,0]=4 468 B14R2.949 O=C(NC1=CC=C(C=C1)Cl)C2CC2 S891452 [0,0,0,1,0,1|2,0,0]=4 469 B14R2.949 O=C(NC1=CC=C(C=C1)F)C2CC2 S844039 [0,0,0,1,0,1|2,0,0]=4 470 B14R2.949 O=C(NC1=CC=C(C=C1)F)N2CC2 S772968 [0,0,0,1,0,1|2,0,0]=4 471 B14R2.68 OC1=CC=C(C=C1)C2=NCCCN2 L480819 [0,1,0,1,0,0|2,0,0]=4 472 B14R2.933 O=C(NC1CC1)C2=CC=C(C=C2)Br EME00304 [0,1,0,1,0,0|2,0,0]=4 473 B14R2.8719 O=C1CCCOC2=CC(=CC=C12)Br T325880 [0,1,0,1,0,0|2,0,0]=4 474 B14R2.29369 O=C1C2=C(C=C(C=C2)Br)CCC1O T263648 [0,1,0,1,0,0|2,0,0]=4 475 B14R2.8732 CC1=CC=C2C(=O)OC(C2=C1)(C)C T313041 [0,1,0,1,0,0|1,0,0]=3 476 B14R2.29365 CC1=NC2=C(C=CC(=C2)Cl)C(=O)O1 PH009098 [0,1,0,1,0,0|1,0,1]=4 477 B14R2.1 COC1=CC=C(C=C1)C2=NCCC2 PH009769 [0,1,0,1,0,0|2,0,0]=4 478 B14R2.1 COC1=CC=C(C=C1)C2=NCCS2 T149535 [0,1,0,1,0,0|1,1,0]=4 479 B14R2.329 CCC1=CC=C(C=C1)C(=O)C2CC2 S345199 [0,1,0,1,0,0|2,0,0]=4 480 B14R2.1801 COC1=CC2=C(C=C1)C(=O)CCO2 L170100 [0,1,0,1,0,0|2,0,0]=4 481 B14R2.1801 COC1=CC=C2C(=O)CCSC2=C1 T313564 [0,1,0,1,0,0|2,0,0]=4 482 B14R2.1801 N#CC1=CC2=C(C=C1)C(=O)CCC2 T263699 [0,1,0,1,0,0|2,0,0]=4 483 B14R2.954 CC1=CC=C(C=C1C)C(=O)C2CC2 S345180 [0,1,0,1,0,0|2,0,0]=4 484 B14R2.28472 CC1=CC2=C(C=C1C)C(=O)CCC2 S876712 [0,1,0,1,0,0|2,0,0]=4 485 B14R2.9203 CC1=CC=C(C(=C1)C)C(=O)C2CC2 S345164 [0,1,0,1,0,0|2,0,0]=4 486 B10R1.11 CCCC(=O)C1=CC=CO1 S593230 [1,0,0,0,1,0|2,0,0]=4 487 B10R1.11 CCCC(=O)C1=CC=CS1 S410160 [1,0,0,0,1,0|2,0,0]=4 488 B10R1.11 CCOC(=O)C1=CC=CN1 CDS000975 [1,0,0,0,1,0|1,0,0]=3 489 B10R1.11 CCOC(=O)C1=CNC=N1 CVT00042 [1,0,0,0,1,0|2,0,0]=4 490 B10R1.14 CCC(=O)C1=CC=C(S1)Br CBR01166 [1,0,0,0,1,0|2,0,0]=4 491 B10R1.14 CCC(=O)C1=CC=C(S1)C CBR00320 [1,0,0,0,1,0|2,0,0]=4 492 B10R1.14 COC(=O)C1=CC(=CS1)Br CDS005911 [1,0,0,0,1,0|2,0,0]=4 493 B10R1.14 COC(=O)C1=CC=C(O1)Br S810541 [1,0,0,0,1,0|2,0,0]=4 494 B12R1.32 CCNC(=O)CC1=CC=CC=C1 PH007355 [1,0,0,0,0,1|1,0,0]=3 495 B12R1.32 CCNC(=O)NC1=CC=CC=C1 S591637 [1,0,0,0,0,1|1,0,0]=3 496 B12R1.32 CCNC(=S)NC1=CC=CC=C1 S599166 [1,0,0,0,0,1|1,1,0]=4 497 B12R1.32 CCOC(=O)C[N+]1=CC=CC=C1 L497142 [1,0,0,0,0,1|1,0,0]=3 498 B12R1.32 CCOC(=O)C[N+]1=CC=CC=C1 S343471 [1,0,0,0,0,1|1,0,0]=3 499 B12R1.32 CCOC(=O)NC1=CC=CC=C1 S714615 [1,0,0,0,0,1|0,0,0]=2 500 B12R1.32 CCOC(=O)NC1=CC=CC=N1 PH000186 [1,0,0,0,0,1|1,0,0]=3 501 B12R1.32 CCOC(=O)NC1=CN=CC=C1 EME00390 [1,0,0,0,0,1|1,0,0]=3 502 B12R1.32 CCOC(=O)OC1=CC=CC=C1 S509043 [1,0,0,0,0,1|0,0,0]=2 503 B12R1.32 CCOC(=S)NC1=CC=CC=C1 S412716 [1,0,0,0,0,1|0,1,0]=3 504 B12R1.32 NCCC(=O)NC1=CC=CC=C1 CBR00894 [1,0,0,0,0,1|2,0,0]=4 505 B12R1.32 O=C(CCBr)NC1=CC=CC=C1 PH014668 [1,0,0,0,0,1|2,0,0]=4 506 B12R1.32 O=C(CCCl)OC1=CC=CC=C1 T281719 [1,0,0,0,0,1|2,0,0]=4 507 B14R1.502 CCCC(=O)NNC1=CC=C(C=C1)Cl S904759 [0,0,0,0,0,2|2,0,0]=4 508 B14R1.502 CCNC(=O)/C=C/C1=CC=C(C=C1)Cl PH007012 [0,0,0,0,0,2|2,0,0]=4 509 B14R1.502 CCNC(=O)NCC1=CC=C(C=C1)C S900125 [0,0,0,0,0,2|2,0,0]=4 510 B14R1.502 CCOC(=O)/C=C/C1=CC=C(N=C1)Cl ADE000253 [0,0,0,0,0,2|2,0,0]=4 511 B14R1.502 CCOC(=O)/C=C/C1=CC=C(N=C1)N ADE000252 [0,0,0,0,0,2|2,0,0]=4 512 B14R1.502 CCOC(=O)CCC1=CC=C(C=C1)O S582131 [0,0,0,0,0,2|0,0,0]=2 513 B14R1.502 CCOC(=O)CNC1=CC=C(C=C1)Br PH009987 [0,0,0,0,0,2|1,0,0]=3 514 B14R1.502 CCOC(=O)CNC1=CC=C(C=C1)Cl PH011710 [0,0,0,0,0,2|1,0,0]=3 515 B14R1.502 CCOC(=O)COC1=CC=C(C=C1)Cl PH010408 [0,0,0,0,0,2|1,0,0]=3 516 B14R1.502 CCOC(=O)COC1=CC=C(N=C1)C S447803 [0,0,0,0,0,2|2,0,0]=4