0 B5R0.1 C#CCC(=O)O Z295890060 [0,0,0,0,0,0|0,0,3]=3 1 B5R0.1 C/C(=C\C#N)/[O-] Z90662985 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.1 C/C=C/C(=O)O Z104476026 [0,0,0,0,0,0|0,0,0]=0 3 B5R0.1 CC#CC(=O)N Z1203579284 [0,0,0,0,0,0|1,0,2]=3 4 B5R0.1 CC(=CC#N)C Z851014248 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.1 CC(=CCN)C Z1827897919 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.1 CC(=O)CCO Z906206900 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.1 CCCC(=N)N Z1198394172 [0,0,0,0,0,0|2,0,2]=4 8 B5R0.1 CCCC(=O)N Z33546461 [0,0,0,0,0,0|1,0,2]=3 9 B5R0.1 CCCC(=O)O Z104495380 [0,0,0,0,0,0|0,0,2]=2 10 B5R0.1 CCNC(=N)N Z2574931373 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.1 CCOC(=N)N Z1741973543 [0,0,0,0,0,0|3,0,1]=4 12 B5R0.1 CCOC(=O)N Z33546369 [0,0,0,0,0,0|2,0,1]=3 13 B5R0.1 CCSC(=N)N Z1708092306 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.1 CNCC(=O)N Z415678308 [0,0,0,0,0,0|2,0,1]=3 15 B5R0.1 CNCC(=O)O Z104480276 [0,0,0,0,0,0|1,0,1]=2 16 B5R0.1 CNCC(C)O Z138692700 [0,0,0,0,0,0|2,0,2]=4 17 B5R0.1 COCC(=N)N Z1258620054 [0,0,0,0,0,0|3,0,1]=4 18 B5R0.1 COCC(=O)N Z33546778 [0,0,0,0,0,0|2,0,1]=3 19 B5R0.1 COCC(=O)O Z104477404 [0,0,0,0,0,0|1,0,1]=2 20 B5R0.1 COCC(C)O Z825742124 [0,0,0,0,0,0|2,0,2]=4 21 B5R0.1 CSCC(=N)N Z1459934800 [0,0,0,0,0,0|3,0,1]=4 22 B5R0.1 CSCC(=O)N Z33545668 [0,0,0,0,0,0|2,0,1]=3 23 B5R0.1 CSCC(C)O Z732208306 [0,0,0,0,0,0|2,0,2]=4 24 B5R0.1 CSCS(=O)C Z1255438413 [0,0,0,0,0,0|3,0,1]=4 25 B5R0.1 N#CCC(=O)N Z56896153 [0,0,0,0,0,0|2,0,2]=4 26 B5R0.1 N#CCC(=O)O Z104476112 [0,0,0,0,0,0|1,0,2]=3 27 B5R0.1 N=C(N)NC=O Z1203578554 [0,0,0,0,0,0|4,0,0]=4 28 B5R0.1 NC(=O)CCO Z431951940 [0,0,0,0,0,0|2,0,2]=4 29 B5R0.1 NCC=C(Cl)Cl Z2469606492 [0,0,0,0,0,0|3,0,1]=4 30 B5R0.1 NCC=C(F)F Z4511316967 [0,0,0,0,0,0|3,0,1]=4 31 B5R0.1 NCCC(=O)N Z415728050 [0,0,0,0,0,0|2,0,2]=4 32 B5R0.1 NCCC(=O)O Z57127544 [0,0,0,0,0,0|1,0,2]=3 33 B5R0.1 NOCC(=O)O Z90662171 [0,0,0,0,0,0|2,0,1]=3 34 B5R0.1 O=C(O)/C=C/I Z2327124440 [0,0,0,0,0,0|1,0,0]=1 35 B5R0.1 O=C(O)CCCl Z203045320 [0,0,0,0,0,0|1,0,2]=3 36 B5R0.1 O=C(O)CCS Z104474322 [0,0,0,0,0,0|1,0,2]=3 37 B5R0.1 O=C(O)CNO Z1205493750 [0,0,0,0,0,0|2,0,1]=3 38 B4R0.1 C#CC(=O)O Z104493798 [1,0,0,0,0,0|0,0,2]=3 39 B4R0.1 C=CC(=C)C Z104474660 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.1 C=CC(=O)O Z57127944 [1,0,0,0,0,0|0,0,0]=1 41 B4R0.1 C=CC(C)N Z1446855743 [1,0,0,0,0,0|2,0,1]=4 42 B4R0.1 CC(=O)C=O Z104495190 [1,0,0,0,0,0|2,0,0]=3 43 B4R0.1 CC(=O)CN Z1262398366 [1,0,0,0,0,0|2,0,1]=4 44 B4R0.1 CC(=O)NN Z58981787 [1,0,0,0,0,0|3,0,0]=4 45 B4R0.1 CC(=O)NO Z59181917 [1,0,0,0,0,0|3,0,0]=4 46 B4R0.1 CCC(=N)N Z1741969146 [1,0,0,0,0,0|2,0,1]=4 47 B4R0.1 CCC(=O)N Z33546482 [1,0,0,0,0,0|1,0,1]=3 48 B4R0.1 CCC(=O)O Z104474154 [1,0,0,0,0,0|0,0,1]=2 49 B4R0.1 CCC(=S)N Z241091446 [1,0,0,0,0,0|1,1,1]=4 50 B4R0.1 CC[C@@H](C)O Z1203162396 [1,0,0,0,0,0|1,0,2]=4 51 B4R0.1 CNC(=N)C Z2146515751 [1,0,0,0,0,0|3,0,0]=4 52 B4R0.1 CNC(=O)C Z32016274 [1,0,0,0,0,0|2,0,0]=3 53 B4R0.1 CNC(=O)N Z56932989 [1,0,0,0,0,0|2,0,0]=3 54 B4R0.1 COC(=N)N Z1741976783 [1,0,0,0,0,0|3,0,0]=4 55 B4R0.1 COC(=O)N Z104476722 [1,0,0,0,0,0|2,0,0]=3 56 B4R0.1 CSC(=N)N Z1741980405 [1,0,0,0,0,0|3,0,0]=4 57 B4R0.1 ClC=C(Cl)Cl Z104473870 [1,0,0,0,0,0|3,0,0]=4 58 B4R0.1 NC(=O)CF Z104475768 [1,0,0,0,0,0|2,0,1]=4 59 B4R0.1 NC(=O)CI Z1080376832 [1,0,0,0,0,0|2,0,1]=4 60 B4R0.1 NC(=O)CO Z424788508 [1,0,0,0,0,0|2,0,1]=4 61 B4R0.1 NC(=O)NO Z1203577934 [1,0,0,0,0,0|3,0,0]=4 62 B4R0.1 NCC(=O)N Z1262254285 [1,0,0,0,0,0|2,0,1]=4 63 B4R0.1 NCC(=O)O Z955123660 [1,0,0,0,0,0|1,0,1]=3 64 B4R0.1 NNC(=O)N Z104473922 [1,0,0,0,0,0|3,0,0]=4 65 B4R0.1 O=C(O)CBr Z104473018 [1,0,0,0,0,0|1,0,1]=3 66 B4R0.1 O=C(O)CO Z104473274 [1,0,0,0,0,0|1,0,1]=3 67 B4R0.2 CCCCO Z104473488 [1,0,0,0,0,0|0,0,3]=4 68 B4R0.2 COCCO Z104473522 [1,0,0,0,0,0|1,0,2]=4 69 B4R0.2 CSCCO Z149154880 [1,0,0,0,0,0|1,0,2]=4 70 B4R0.2 NC/C=C/Cl Z2941400887 [1,0,0,0,0,0|2,0,1]=4 71 B6R0.1 C#CC(=O)OCC Z104478880 [0,1,0,0,0,0|2,0,1]=4 72 B6R0.1 C#CCC(=O)OC Z1198160347 [0,1,0,0,0,0|0,0,3]=4 73 B6R0.1 CCC(=O)COC Z825742020 [0,1,0,0,0,0|2,0,1]=4 74 B6R0.1 CCCC(=O)CN Z1203579017 [0,1,0,0,0,0|1,0,2]=4 75 B6R0.1 CCCC(=O)NO Z59181937 [0,1,0,0,0,0|0,0,2]=3 76 B6R0.1 CCNC(=O)CN Z54747476 [0,1,0,0,0,0|2,0,1]=4 77 B6R0.1 CCNC(=O)CO Z431952024 [0,1,0,0,0,0|1,0,1]=3 78 B6R0.1 CCOC(=O)CN Z594038186 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.1 CCOC(=O)CO Z385458066 [0,1,0,0,0,0|1,0,1]=3 80 B6R0.1 CCOC(=O)NN Z104478458 [0,1,0,0,0,0|2,0,1]=4 81 B6R0.1 CNCC(=O)NC Z57981096 [0,1,0,0,0,0|2,0,1]=4 82 B6R0.1 CNCC(=O)OC Z89264972 [0,1,0,0,0,0|1,0,1]=3 83 B6R0.1 CONC(=O)CCl Z234816732 [0,1,0,0,0,0|3,0,0]=4 84 B6R0.2 C/C(=C/C(=O)O)/I Z1508917269 [0,1,0,0,0,0|0,0,0]=1 85 B6R0.2 C=C(C)CC(=O)O Z295890066 [0,1,0,0,0,0|0,0,1]=2 86 B6R0.2 CC(=CC(=O)N)C Z33546934 [0,1,0,0,0,0|1,0,0]=2 87 B6R0.2 CC(=CC(=O)O)C Z104480144 [0,1,0,0,0,0|0,0,0]=1 88 B6R0.2 CC(=O)/C=C(/C)\N Z56858245 [0,1,0,0,0,0|1,0,0]=2 89 B6R0.2 CC(=O)CC(C)N Z57329385 [0,1,0,0,0,0|1,0,2]=4 90 B6R0.2 CC(=O)NC(=N)N Z1203578060 [0,1,0,0,0,0|3,0,0]=4 91 B6R0.2 CC(=O)NC(=O)N Z104476284 [0,1,0,0,0,0|2,0,0]=3 92 B6R0.2 CC(C)CC(=O)N Z33546511 [0,1,0,0,0,0|1,0,2]=4 93 B6R0.2 CC(C)CC(=O)O Z104474910 [0,1,0,0,0,0|0,0,2]=3 94 B6R0.2 CC(C)NC(=O)N Z56887677 [0,1,0,0,0,0|2,0,1]=4 95 B6R0.2 CC(N)CC(=O)N Z594220690 [0,1,0,0,0,0|1,0,2]=4 96 B6R0.2 CC(N)CC(=O)O Z147647144 [0,1,0,0,0,0|0,0,2]=3 97 B6R0.2 CN(C)CC(=O)N Z54750057 [0,1,0,0,0,0|2,0,1]=4 98 B6R0.2 CN(C)CC(=O)O Z235580496 [0,1,0,0,0,0|1,0,1]=3 99 B6R0.2 CS(=O)CC(=O)N Z1203581973 [0,1,0,0,0,0|2,0,1]=4 100 B6R0.2 C[C@H](N)CC(=O)O Z1741969208 [0,1,0,0,0,0|0,0,2]=3 101 B6R0.2 N=C(N)CC(=O)N Z104480060 [0,1,0,0,0,0|2,0,1]=4 102 B6R0.2 NC(=O)CC(=O)N Z104473780 [0,1,0,0,0,0|2,0,1]=4 103 B6R0.2 NC(=O)CC(=O)O Z963467736 [0,1,0,0,0,0|1,0,1]=3 104 B6R0.2 NC(=O)NC(=O)N Z57206006 [0,1,0,0,0,0|3,0,0]=4 105 B6R0.2 O=C(O)C=C(Br)Br Z1416198234 [0,1,0,0,0,0|1,0,0]=2 106 B6R0.2 O=C(O)C=C(Cl)Cl Z1205493743 [0,1,0,0,0,0|1,0,0]=2 107 B6R0.2 O=C(O)CC(=O)O Z57965450 [0,1,0,0,0,0|1,0,1]=3 108 B6R0.3 C=CC(N)C(=O)O Z3244810526 [0,1,0,0,0,0|0,0,2]=3 109 B6R0.3 CC(C#N)C(=O)O Z852759720 [0,1,0,0,0,0|1,0,2]=4 110 B6R0.3 CC(CN)C(=O)O Z431542704 [0,1,0,0,0,0|1,0,2]=4 111 B6R0.3 CC(CO)C(=O)O Z431541400 [0,1,0,0,0,0|1,0,2]=4 112 B6R0.3 CCC(C)C(=O)N Z270978420 [0,1,0,0,0,0|1,0,2]=4 113 B6R0.3 CCC(C)C(=O)O Z237374874 [0,1,0,0,0,0|0,0,2]=3 114 B6R0.3 CCC(N)C(=O)O Z104495144 [0,1,0,0,0,0|0,0,2]=3 115 B6R0.3 CCC(O)C(=O)N Z965049008 [0,1,0,0,0,0|1,0,2]=4 116 B6R0.3 CCC(O)C(=O)O Z246073650 [0,1,0,0,0,0|0,0,2]=3 117 B6R0.3 CC[C@@H](N)C(=O)O Z904976986 [0,1,0,0,0,0|0,0,2]=3 118 B6R0.3 CC[C@H](C)C(=O)O Z1205493564 [0,1,0,0,0,0|0,0,2]=3 119 B6R0.3 CC[C@H](N)C(=O)O Z1741965569 [0,1,0,0,0,0|0,0,2]=3 120 B6R0.3 CNC(=O)C(C)O Z431951884 [0,1,0,0,0,0|2,0,1]=4 121 B6R0.3 CNC(C)C(=O)O Z1278590830 [0,1,0,0,0,0|1,0,1]=3 122 B6R0.3 CN[C@@H](C)C(=O)N Z2143576643 [0,1,0,0,0,0|2,0,1]=4 123 B6R0.3 COC(=O)C(=N)N Z1198220825 [0,1,0,0,0,0|3,0,0]=4 124 B6R0.3 COC(C)C(=O)C Z447898138 [0,1,0,0,0,0|2,0,1]=4 125 B6R0.3 COC(C)C(=O)N Z223645218 [0,1,0,0,0,0|2,0,1]=4 126 B6R0.3 COC(C)C(=O)O Z316258898 [0,1,0,0,0,0|1,0,1]=3 127 B6R0.3 CSC(C)C(=O)O Z149191750 [0,1,0,0,0,0|1,0,1]=3 128 B6R0.3 NC(CO)C(=O)O Z57396986 [0,1,0,0,0,0|1,0,2]=4 129 B6R0.3 NC(CS)C(=O)O Z966690626 [0,1,0,0,0,0|1,0,2]=4 130 B6R0.3 NCC(N)C(=O)O Z2465863279 [0,1,0,0,0,0|1,0,2]=4 131 B6R0.3 NC[C@@H](F)C(=O)O Z2695741427 [0,1,0,0,0,0|1,0,2]=4 132 B6R0.3 NNC(=O)C(=O)O Z3068042919 [0,1,0,0,0,0|2,0,0]=3 133 B6R0.3 N[C@@H](CO)C(=O)O Z756440058 [0,1,0,0,0,0|1,0,2]=4 134 B6R0.3 N[C@@H](CS)C(=O)O Z760035162 [0,1,0,0,0,0|1,0,2]=4 135 B6R0.3 N[C@H](CO)C(=O)O Z1070067572 [0,1,0,0,0,0|1,0,2]=4 136 B6R0.3 O=C(O)C(=O)CBr Z1079181768 [0,1,0,0,0,0|1,0,1]=3 137 B6R0.4 C#CCCC(=O)O Z295890062 [0,1,0,0,0,0|0,0,3]=4 138 B6R0.4 C=CCCC(=O)C Z406376894 [0,1,0,0,0,0|1,0,2]=4 139 B6R0.4 C=CCCC(=O)O Z995028722 [0,1,0,0,0,0|0,0,2]=3 140 B6R0.4 C=CCNC(=O)C Z32064466 [0,1,0,0,0,0|1,0,2]=4 141 B6R0.4 C=CCNC(=O)N Z56904662 [0,1,0,0,0,0|1,0,2]=4 142 B6R0.4 CC(=O)NCCCl Z57983106 [0,1,0,0,0,0|2,0,1]=4 143 B6R0.4 CC(=O)OCCN Z1973465551 [0,1,0,0,0,0|2,0,1]=4 144 B6R0.4 CC/C=C/C(=O)O Z2311573931 [0,1,0,0,0,0|0,0,0]=1 145 B6R0.4 CCC#CC(=O)O Z1205493735 [0,1,0,0,0,0|0,0,2]=3 146 B6R0.4 CCCCC(=O)N Z104476278 [0,1,0,0,0,0|1,0,2]=4 147 B6R0.4 CCCCC(=O)O Z104473312 [0,1,0,0,0,0|0,0,2]=3 148 B6R0.4 CCCNC(=O)C Z33030314 [0,1,0,0,0,0|1,0,2]=4 149 B6R0.4 CCCOC(=O)N Z1198148877 [0,1,0,0,0,0|1,0,2]=4 150 B6R0.4 CCNCC(=O)N Z1459435506 [0,1,0,0,0,0|1,0,2]=4 151 B6R0.4 CCNCC(=O)O Z744593094 [0,1,0,0,0,0|0,0,2]=3 152 B6R0.4 CCOCC(=O)O Z104495232 [0,1,0,0,0,0|0,0,2]=3 153 B6R0.4 CNCCC(=O)C Z1536943318 [0,1,0,0,0,0|1,0,2]=4 154 B6R0.4 COCCC(=O)C Z362119682 [0,1,0,0,0,0|1,0,2]=4 155 B6R0.4 COCCC(=O)N Z394696458 [0,1,0,0,0,0|1,0,2]=4 156 B6R0.4 COCCC(=O)O Z285184634 [0,1,0,0,0,0|0,0,2]=3 157 B6R0.4 CS/C=C/C(=O)O Z1868430572 [0,1,0,0,0,0|0,0,0]=1 158 B6R0.4 CSCCC(=O)O Z54719251 [0,1,0,0,0,0|0,0,2]=3 159 B6R0.4 NC(=O)CCCO Z1203578394 [0,1,0,0,0,0|1,0,2]=4 160 B6R0.4 NC(=O)NCCF Z1203582184 [0,1,0,0,0,0|2,0,1]=4 161 B6R0.4 NC(=O)OCCO Z1198158440 [0,1,0,0,0,0|2,0,1]=4 162 B6R0.4 NCCCC(=O)N Z398513418 [0,1,0,0,0,0|1,0,2]=4 163 B6R0.4 NCCCC(=O)O Z104475620 [0,1,0,0,0,0|0,0,2]=3 164 B6R0.4 NCCCS(=O)O Z1203579399 [0,1,0,0,0,0|1,0,2]=4 165 B6R0.4 NCCNC(=O)N Z1268152381 [0,1,0,0,0,0|2,0,1]=4 166 B6R0.4 NCCOC(=O)N Z1587257433 [0,1,0,0,0,0|2,0,1]=4 167 B6R0.4 O=C(O)/C=C/CO Z3178016098 [0,1,0,0,0,0|0,0,0]=1 168 B6R0.4 O=C(O)C#CCO Z1198169479 [0,1,0,0,0,0|0,0,2]=3 169 B6R0.4 O=C(O)CCCS Z147642510 [0,1,0,0,0,0|0,0,2]=3 170 B6R1.2 CC1=CC=CN1 Z594218440 [0,0,0,1,0,0|2,0,1]=4 171 B6R1.2 CC1=CC=CO1 Z104472456 [0,0,0,1,0,0|1,0,1]=3 172 B6R1.2 CC1=CN=CO1 Z1198180653 [0,0,0,1,0,0|2,0,1]=4 173 B6R1.2 CC1=CNC=C1 Z1203730789 [0,0,0,1,0,0|3,0,0]=4 174 B6R1.2 CC1=NNC=C1 Z450469310 [0,0,0,1,0,0|3,0,0]=4 175 B6R1.2 ClC1=NNC=C1 Z1255493581 [0,0,0,1,0,0|3,0,0]=4 176 B6R1.2 NC1=CC=NO1 Z415654518 [0,0,0,1,0,0|2,0,0]=3 177 B6R1.2 NC1=CC=NS1 Z2568737642 [0,0,0,1,0,0|2,1,0]=4 178 B6R1.2 NC1=CSC=C1 Z1962138158 [0,0,0,1,0,0|3,0,0]=4 179 B6R1.2 NC1=NC=CO1 Z939904646 [0,0,0,1,0,0|2,0,1]=4 180 B6R1.2 NC1=NCCO1 Z336087916 [0,0,0,1,0,0|2,0,1]=4 181 B6R1.2 NC1=NNC=C1 Z240126818 [0,0,0,1,0,0|3,0,0]=4 182 B6R1.2 NC1C=CCC1 Z2679312470 [0,0,0,1,0,0|2,0,1]=4 183 B6R1.2 N[C@@H]1C=CCC1 Z1203585093 [0,0,0,1,0,0|2,0,1]=4 184 B6R1.2 O=C1C=CCO1 Z1219048777 [0,0,0,1,0,0|0,0,0]=1 185 B6R1.2 O=C1C=CNN1 Z1198154338 [0,0,0,1,0,0|2,0,0]=3 186 B6R1.2 O=C1C=CSN1 Z1741980421 [0,0,0,1,0,0|2,0,0]=3 187 B6R1.2 O=C1CCCN1 Z104472846 [0,0,0,1,0,0|1,0,2]=4 188 B6R1.2 O=C1CCNC1 Z1741976513 [0,0,0,1,0,0|2,0,1]=4 189 B6R1.2 O=C1CCNN1 Z2935001239 [0,0,0,1,0,0|3,0,0]=4 190 B6R1.2 O=C1CCSC1 Z104495638 [0,0,0,1,0,0|2,0,1]=4 191 B6R1.2 O=C1NC=CN1 Z1198148260 [0,0,0,1,0,0|2,0,1]=4 192 B6R1.2 O=C1NC=CS1 Z445210514 [0,0,0,1,0,0|1,1,1]=4 193 B6R1.2 O=C1NCCN1 Z104494954 [0,0,0,1,0,0|2,0,1]=4 194 B6R1.2 O=C1NCCO1 Z104474784 [0,0,0,1,0,0|1,0,1]=3 195 B6R1.2 O=C1NCCS1 Z55928860 [0,0,0,1,0,0|1,1,1]=4 196 B6R1.2 O=C1OCCO1 Z1172235744 [0,0,0,1,0,0|1,0,1]=3 197 B6R1.2 OC1=NN=CS1 Z1238571564 [0,0,0,1,0,0|3,0,0]=4 198 B6R1.2 OC1=NOC=C1 Z1255501207 [0,0,0,1,0,0|2,0,0]=3 199 B6R1.2 OC1=NSN=C1 Z119989398 [0,0,0,1,0,0|3,0,0]=4 200 B6R1.2 OC1C=CCC1 Z1255485846 [0,0,0,1,0,0|1,0,1]=3 201 B6R1.2 ON1C=CC=N1 Z1198342489 [0,0,0,1,0,0|2,0,1]=4 202 B3R0.1 C=CCO Z104473976 [2,0,0,0,0,0|0,0,1]=3 203 B3R0.1 I/C=C/I Z2417817184 [2,0,0,0,0,0|2,0,0]=4 204 B3R0.1 N/C=N/O Z156964716 [2,0,0,0,0,0|2,0,0]=4 205 B3R0.2 CC(=O)N Z33546370 [2,0,0,0,0,0|1,0,0]=3 206 B3R0.2 CC(=O)O Z1954803614 [2,0,0,0,0,0|0,0,0]=2 207 B3R0.2 CC(=O)[S-] Z1142554016 [2,0,0,0,0,0|0,1,0]=3 208 B3R0.2 NC(=O)N Z104473900 [2,0,0,0,0,0|2,0,0]=4 209 B5R0.3 C=CC(N)CO Z2146514374 [1,1,0,0,0,0|1,0,1]=4 210 B5R0.3 CC/C(=N/O)/N Z241067842 [1,1,0,0,0,0|1,0,1]=4 211 B5R0.3 CCC(=O)CC Z104476878 [1,1,0,0,0,0|1,0,1]=4 212 B5R0.3 CCC(=O)CN Z1203579016 [1,1,0,0,0,0|1,0,1]=4 213 B5R0.3 CCC(=O)NN Z56886418 [1,1,0,0,0,0|1,0,1]=4 214 B5R0.3 CNC(=O)CCl Z56891219 [1,1,0,0,0,0|2,0,0]=4 215 B5R0.3 CNC(=O)CN Z57981102 [1,1,0,0,0,0|2,0,0]=4 216 B5R0.3 CNC(=O)CO Z431952700 [1,1,0,0,0,0|1,0,0]=3 217 B5R0.3 CNC(=O)CS Z1203730878 [1,1,0,0,0,0|1,1,0]=4 218 B5R0.3 COC(=O)CN Z57042020 [1,1,0,0,0,0|1,0,1]=4 219 B5R0.3 O=C(CO)CO Z1255442144 [1,1,0,0,0,0|1,0,1]=4 220 B5R0.3 OC/C(=C/I)/I Z4691071538 [1,1,0,0,0,0|2,0,0]=4 221 B5R0.4 C=CS(=O)(=O)C Z608051272 [1,1,0,0,0,0|1,0,1]=4 222 B5R0.5 C=C(Cl)C(=O)O Z1201617183 [1,1,0,0,0,0|0,0,0]=2 223 B5R0.5 CC(=C(Cl)Cl)Cl Z1198148250 [1,1,0,0,0,0|2,0,0]=4 224 B5R0.5 CC(=O)C(=O)O Z104495240 [1,1,0,0,0,0|0,0,0]=2 225 B5R0.5 CC(=O)C(C)N Z1263529525 [1,1,0,0,0,0|1,0,1]=4 226 B5R0.5 CC(Br)C(=O)O Z57127555 [1,1,0,0,0,0|0,0,1]=3 227 B5R0.5 CC(C)C(=O)N Z57046209 [1,1,0,0,0,0|1,0,1]=4 228 B5R0.5 CC(C)C(=O)O Z104473380 [1,1,0,0,0,0|0,0,1]=3 229 B5R0.5 CC(Cl)C(=O)N Z56924427 [1,1,0,0,0,0|1,0,1]=4 230 B5R0.5 CC(Cl)C(=O)O Z147646840 [1,1,0,0,0,0|0,0,1]=3 231 B5R0.5 CC(N)C(=O)N Z54749436 [1,1,0,0,0,0|1,0,1]=4 232 B5R0.5 CC(N)C(=O)O Z57396987 [1,1,0,0,0,0|0,0,1]=3 233 B5R0.5 CC(O)C(=O)N Z57206008 [1,1,0,0,0,0|1,0,1]=4 234 B5R0.5 CC(S)C(=O)O Z104477082 [1,1,0,0,0,0|0,0,1]=3 235 B5R0.5 C[C@@H](N)C(=O)O Z802692914 [1,1,0,0,0,0|0,0,1]=3 236 B5R0.5 C[C@H](N)C(=O)N Z359371050 [1,1,0,0,0,0|1,0,1]=4 237 B5R0.5 C[C@H](N)C(=O)O Z756424912 [1,1,0,0,0,0|0,0,1]=3 238 B5R0.5 O=C(O)C(=O)O Z1741978903 [1,1,0,0,0,0|1,0,0]=3 239 B5R0.5 O=C(O)C(Cl)Cl Z104476414 [1,1,0,0,0,0|1,0,1]=4 240 B5R0.5 O=C(O)C(F)F Z104474070 [1,1,0,0,0,0|1,0,1]=4 241 B5R0.2 C/C=C/CCN Z1268152372 [1,1,0,0,0,0|1,0,1]=4 242 B5R0.2 C/C=C/OCC Z281777810 [1,1,0,0,0,0|1,0,1]=4 243 B5R0.2 C=C/C=C/CN Z3270208113 [1,1,0,0,0,0|1,0,0]=3 244 B5R0.2 CCCCC=O Z104472992 [1,1,0,0,0,0|0,0,2]=4 245 B5R0.2 NC/C=C/CN Z2235386837 [1,1,0,0,0,0|1,0,1]=4 246 B5R0.2 OC/C=C/CO Z237581088 [1,1,0,0,0,0|0,0,1]=3 247 B7R0.2 C=CC(=O)NC(=O)N Z837062938 [0,2,0,0,0,0|1,0,1]=4 248 B7R0.2 CC(=O)NC(=O)CCl Z56911971 [0,2,0,0,0,0|2,0,0]=4 249 B7R0.2 CC(C)NC(=O)CO Z431952044 [0,2,0,0,0,0|1,0,1]=4 250 B7R0.2 CC(CN)CC(=O)O Z1436472873 [0,2,0,0,0,0|0,0,2]=4 251 B7R0.2 CC/C(=C/C(=O)O)/C Z2583321519 [0,2,0,0,0,0|0,0,0]=2 252 B7R0.2 CCC(=O)CC(=O)C Z1013699870 [0,2,0,0,0,0|1,0,1]=4 253 B7R0.2 CCC(C)CC(=O)O Z352782882 [0,2,0,0,0,0|0,0,2]=4 254 B7R0.2 CCC(N)CC(=O)O Z1708090940 [0,2,0,0,0,0|0,0,2]=4 255 B7R0.2 CCN(C)CC(=O)O Z1459897022 [0,2,0,0,0,0|0,0,2]=4 256 B7R0.2 CN(CC(=O)O)N=O Z1198151307 [0,2,0,0,0,0|1,0,1]=4 257 B7R0.2 CNC(=O)CC(=O)O Z963467722 [0,2,0,0,0,0|0,0,1]=3 258 B7R0.2 CNC(=O)NC(=O)N Z56755567 [0,2,0,0,0,0|2,0,0]=4 259 B7R0.2 COC(=O)/C=C(/C)\N Z104472884 [0,2,0,0,0,0|0,0,0]=2 260 B7R0.2 COC(=O)CC(C)N Z169856728 [0,2,0,0,0,0|0,0,2]=4 261 B7R0.2 COC(C)CC(=O)O Z431536426 [0,2,0,0,0,0|0,0,2]=4 262 B7R0.2 NC(=O)NC(=O)CCl Z56851244 [0,2,0,0,0,0|2,0,0]=4 263 B7R0.2 NC(=O)NC(=O)CO Z431952046 [0,2,0,0,0,0|2,0,0]=4 264 B7R0.2 NCC(O)CC(=O)O Z1255390571 [0,2,0,0,0,0|0,0,2]=4 265 B7R0.2 NC[C@@H](O)CC(=O)O Z1203578293 [0,2,0,0,0,0|0,0,2]=4 266 B7R0.2 NC[C@H](O)CC(=O)O Z1198160294 [0,2,0,0,0,0|0,0,2]=4 267 B7R0.3 C/C=C/CC(N)CO Z1718361642 [0,2,0,0,0,0|1,0,1]=4 268 B7R0.3 CC/C=C/C(=O)NC Z404206580 [0,2,0,0,0,0|1,0,0]=3 269 B7R0.3 CCNCC(=O)OC Z138464962 [0,2,0,0,0,0|0,0,2]=4 270 B7R0.3 CNCCC(=O)OC Z140562916 [0,2,0,0,0,0|0,0,2]=4 271 B7R0.3 COC(=O)NCCN Z2237317343 [0,2,0,0,0,0|1,0,1]=4 272 B7R0.3 NCCCC(=O)NO Z3488307998 [0,2,0,0,0,0|0,0,2]=4 273 B7R0.3 O=C(CO)NCCO Z1203732626 [0,2,0,0,0,0|1,0,1]=4 274 B7R0.5 C/C=C/C(O)C(=O)O Z2515207189 [0,2,0,0,0,0|0,0,0]=2 275 B7R0.5 C=CCC(N)C(=O)O Z317024964 [0,2,0,0,0,0|0,0,2]=4 276 B7R0.5 C=CC[C@@H](N)C(=O)O Z1374884973 [0,2,0,0,0,0|0,0,2]=4 277 B7R0.5 CC(CCN)C(=O)O Z2298167292 [0,2,0,0,0,0|0,0,2]=4 278 B7R0.5 CC(NC=O)C(=O)O Z56757230 [0,2,0,0,0,0|1,0,1]=4 279 B7R0.5 CCCC(C)C(=O)O Z104477112 [0,2,0,0,0,0|0,0,2]=4 280 B7R0.5 CCCC(N)C(=O)O Z317024724 [0,2,0,0,0,0|0,0,2]=4 281 B7R0.5 CCC[C@@H](N)C(=O)O Z763365012 [0,2,0,0,0,0|0,0,2]=4 282 B7R0.5 CCC[C@H](N)C(=O)O Z1033300662 [0,2,0,0,0,0|0,0,2]=4 283 B7R0.5 CCNC(C)C(=O)O Z3181996310 [0,2,0,0,0,0|0,0,2]=4 284 B7R0.5 CCOC(=O)C(=O)C Z104472090 [0,2,0,0,0,0|1,0,1]=4 285 B7R0.5 CCOC(=O)C(=O)N Z104475764 [0,2,0,0,0,0|1,0,1]=4 286 B7R0.5 CCOC(C)C(=O)O Z316258934 [0,2,0,0,0,0|0,0,2]=4 287 B7R0.5 CNCC(C)C(=O)O Z1270387301 [0,2,0,0,0,0|0,0,2]=4 288 B7R0.5 COCC(C)C(=O)O Z431541094 [0,2,0,0,0,0|0,0,2]=4 289 B7R0.5 COCC(N)C(=O)O Z1613478163 [0,2,0,0,0,0|0,0,2]=4 290 B7R0.5 CSCC(C)C(=O)O Z732206684 [0,2,0,0,0,0|0,0,2]=4 291 B7R0.5 CSCC(N)C(=O)O Z317025996 [0,2,0,0,0,0|0,0,2]=4 292 B7R0.5 NC(CCF)C(=O)O Z2470036329 [0,2,0,0,0,0|0,0,2]=4 293 B7R0.5 NC(CCO)C(=O)O Z234896487 [0,2,0,0,0,0|0,0,2]=4 294 B7R0.5 NCCC(F)C(=O)O Z3235903750 [0,2,0,0,0,0|0,0,2]=4 295 B7R0.5 NCC[C@H](N)C(=O)O Z1741978716 [0,2,0,0,0,0|0,0,2]=4 296 B7R0.5 NCC[C@H](O)C(=O)O Z1203578154 [0,2,0,0,0,0|0,0,2]=4 297 B7R0.5 N[C@@H](CCO)C(=O)O Z1172369006 [0,2,0,0,0,0|0,0,2]=4 298 B7R0.5 N[C@H](CCO)C(=O)O Z608345098 [0,2,0,0,0,0|0,0,2]=4 299 B7R0.7 C/C=C/C(=O)OCC Z2327209524 [0,2,0,0,0,0|0,0,0]=2 300 B7R0.7 C=C=CC(=O)OCC Z1255488905 [0,2,0,0,0,0|0,0,2]=4 301 B7R0.7 CCNC(=O)CCO Z975909368 [0,2,0,0,0,0|1,0,1]=4 302 B7R0.7 CCOC(=O)CNC Z1262237263 [0,2,0,0,0,0|1,0,1]=4 303 B7R0.7 CCOC(=O)OCC Z104482516 [0,2,0,0,0,0|1,0,1]=4 304 B7R0.10 C=C(CBr)C(=O)OC Z1255364717 [0,2,0,0,0,0|1,0,1]=4 305 B7R0.10 CCC(=O)C(=O)CC Z104472286 [0,2,0,0,0,0|1,0,1]=4 306 B7R0.10 COC(=O)C(C)SC Z821313006 [0,2,0,0,0,0|1,0,1]=4 307 B7R0.9 CC(C)(Br)CC(=O)O Z1262512457 [0,2,0,0,0,0|0,0,2]=4 308 B7R0.9 CC(C)(C)CC(=O)O Z104478420 [0,2,0,0,0,0|0,0,2]=4 309 B7R0.9 CC(C)(N)CC(=O)O Z1255523279 [0,2,0,0,0,0|0,0,2]=4 310 B7R0.9 CC(C)(O)CC(=O)O Z982131798 [0,2,0,0,0,0|0,0,2]=4 311 B7R0.9 CC(F)(F)CC(=O)O Z1205496030 [0,2,0,0,0,0|0,0,2]=4 312 B7R0.9 CS(=O)(=O)CC(=O)O Z295402410 [0,2,0,0,0,0|1,0,1]=4 313 B7R0.16 CC(=C(F)C(=O)O)C Z1205494362 [0,2,0,0,0,0|0,0,0]=2 314 B7R0.16 CC(=C(F)F)C(=O)O Z1205497572 [0,2,0,0,0,0|1,0,0]=3 315 B7R0.16 CC(=O)C(C)C(=O)C Z56943775 [0,2,0,0,0,0|1,0,1]=4 316 B7R0.16 CC(=O)C(N)C(=O)C Z360059858 [0,2,0,0,0,0|1,0,1]=4 317 B7R0.16 CC(C(=O)O)C(=O)O Z787653408 [0,2,0,0,0,0|1,0,1]=4 318 B7R0.16 CC(C)C(Br)C(=O)O Z203888738 [0,2,0,0,0,0|0,0,2]=4 319 B7R0.16 CC(C)C(C)C(=O)O Z756391682 [0,2,0,0,0,0|0,0,2]=4 320 B7R0.16 CC(C)C(Cl)C(=O)O Z336080700 [0,2,0,0,0,0|0,0,2]=4 321 B7R0.16 CC(C)C(N)C(=O)O Z57127382 [0,2,0,0,0,0|0,0,2]=4 322 B7R0.16 CC(C)C(S)C(=O)O Z808230896 [0,2,0,0,0,0|0,0,2]=4 323 B7R0.16 CC(C)[C@@H](N)C(=O)O Z813018028 [0,2,0,0,0,0|0,0,2]=4 324 B7R0.16 CC(C)[C@H](N)C(=O)O Z756430564 [0,2,0,0,0,0|0,0,2]=4 325 B7R0.16 CC(N)C(C)C(=O)O Z1198162847 [0,2,0,0,0,0|0,0,2]=4 326 B7R0.16 CC(O)C(C)C(=O)O Z982137146 [0,2,0,0,0,0|0,0,2]=4 327 B7R0.16 C[C@@H](C(=O)O)N(C)C Z1350606494 [0,2,0,0,0,0|1,0,1]=4 328 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O Z1201618669 [0,2,0,0,0,0|0,0,2]=4 329 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O Z813019058 [0,2,0,0,0,0|0,0,2]=4 330 B7R0.16 C[C@H](C(=O)O)N(C)C Z1205493968 [0,2,0,0,0,0|1,0,1]=4 331 B7R0.16 C[C@H](O)[C@H](N)C(=O)O Z1162448524 [0,2,0,0,0,0|0,0,2]=4 332 B7R0.16 O=C(O)C(O)C(=O)O Z90123595 [0,2,0,0,0,0|1,0,1]=4 333 B7R0.13 C=CC(C)(O)C(=O)O Z1198182953 [0,2,0,0,0,0|0,0,2]=4 334 B7R0.13 CCC(C)(Br)C(=O)O Z1198221945 [0,2,0,0,0,0|0,0,2]=4 335 B7R0.13 CCC(C)(C)C(=O)O Z995036360 [0,2,0,0,0,0|0,0,2]=4 336 B7R0.13 CCC(C)(N)C(=O)O Z317024736 [0,2,0,0,0,0|0,0,2]=4 337 B7R0.13 CCC(C)(O)C(=O)O Z788000964 [0,2,0,0,0,0|0,0,2]=4 338 B7R0.13 CNC(C)(C)C(=O)O Z2381576028 [0,2,0,0,0,0|1,0,1]=4 339 B7R0.13 COC(C)(C)C(=O)O Z803492148 [0,2,0,0,0,0|1,0,1]=4 340 B7R0.13 CSC(C)(C)C(=O)O Z803544000 [0,2,0,0,0,0|1,0,1]=4 341 B7R0.15 CCC(C#N)C(=O)O Z1117899421 [0,2,0,0,0,0|0,0,2]=4 342 B7R0.15 CCC(NC)C(=O)O Z818727142 [0,2,0,0,0,0|0,0,2]=4 343 B7R0.15 CCC(OC)C(=O)O Z449367058 [0,2,0,0,0,0|0,0,2]=4 344 B7R0.15 CCC(SC)C(=O)O Z732206700 [0,2,0,0,0,0|0,0,2]=4 345 B7R0.15 CNC(CN)C(=O)O Z1982493964 [0,2,0,0,0,0|1,0,1]=4 346 B7R0.15 COC(CN)C(=O)O Z1603778808 [0,2,0,0,0,0|1,0,1]=4 347 B7R0.4 C#CCNCC(=O)O Z2513337624 [0,2,0,0,0,0|1,0,1]=4 348 B7R0.4 C#CCOCC(=O)O Z362807246 [0,2,0,0,0,0|1,0,1]=4 349 B7R0.4 C#CCSCC(=O)O Z149151642 [0,2,0,0,0,0|1,0,1]=4 350 B7R0.4 C/C=C/C=C/C(=O)O Z57127888 [0,2,0,0,0,0|0,0,0]=2 351 B7R0.4 C=CCCCC(=O)O Z1205493561 [0,2,0,0,0,0|0,0,2]=4 352 B7R0.4 C=CCNCC(=O)O Z803145546 [0,2,0,0,0,0|0,0,2]=4 353 B7R0.4 C=CCOCC(=O)O Z362807794 [0,2,0,0,0,0|0,0,2]=4 354 B7R0.4 C=CCSCC(=O)O Z149151274 [0,2,0,0,0,0|0,0,2]=4 355 B7R0.4 CC#CCCC(=O)O Z1205493674 [0,2,0,0,0,0|0,0,2]=4 356 B7R0.4 CCC/C=C/C(=O)O Z104506794 [0,2,0,0,0,0|0,0,0]=2 357 B7R0.4 CCCCCC(=O)O Z104503532 [0,2,0,0,0,0|0,0,2]=4 358 B7R0.4 CCCNCC(=O)O Z744582718 [0,2,0,0,0,0|0,0,2]=4 359 B7R0.4 CCCOCC(=O)O Z406677750 [0,2,0,0,0,0|0,0,2]=4 360 B7R0.4 CCCSCC(=O)O Z228425458 [0,2,0,0,0,0|0,0,2]=4 361 B7R0.4 CCNCCC(=O)O Z1869802098 [0,2,0,0,0,0|0,0,2]=4 362 B7R0.4 CCOCCC(=O)O Z316258938 [0,2,0,0,0,0|0,0,2]=4 363 B7R0.4 CCSCCC(=O)O Z197206046 [0,2,0,0,0,0|0,0,2]=4 364 B7R0.4 CNCCCC(=O)O Z57043473 [0,2,0,0,0,0|0,0,2]=4 365 B7R0.4 COCCCC(=O)O Z316258912 [0,2,0,0,0,0|0,0,2]=4 366 B7R0.4 CSCCCC(=O)O Z54602911 [0,2,0,0,0,0|0,0,2]=4 367 B7R0.4 N#CCCCC(=O)O Z1198152304 [0,2,0,0,0,0|0,0,2]=4 368 B7R0.4 N#CCSCC(=O)O Z19691779 [0,2,0,0,0,0|1,0,1]=4 369 B7R0.4 NCCCCC(=O)O Z271111992 [0,2,0,0,0,0|0,0,2]=4 370 B7R0.4 NCCNCC(=O)O Z2692249907 [0,2,0,0,0,0|0,0,2]=4 371 B7R0.4 NCCOCC(=O)O Z1650039500 [0,2,0,0,0,0|0,0,2]=4 372 B7R0.4 NCCSCC(=O)O Z1381287295 [0,2,0,0,0,0|0,0,2]=4 373 B7R0.4 O=C(O)CCCCBr Z104479696 [0,2,0,0,0,0|0,0,2]=4 374 B7R0.4 O=C(O)CCCCS Z808230828 [0,2,0,0,0,0|0,0,2]=4 375 B7R0.4 O=C(O)CNCCO Z425411352 [0,2,0,0,0,0|0,0,2]=4 376 B7R0.6 CC(=O)CCC(=O)O Z104477318 [0,2,0,0,0,0|0,0,1]=3 377 B7R0.6 CC(=O)NCC(=O)O Z85886676 [0,2,0,0,0,0|0,0,1]=3 378 B7R0.6 CC(C)C#CC(=O)O Z1205493820 [0,2,0,0,0,0|0,0,2]=4 379 B7R0.6 CC(C)CCC(=O)O Z56347204 [0,2,0,0,0,0|0,0,2]=4 380 B7R0.6 CC(C)NCC(=O)O Z359419672 [0,2,0,0,0,0|0,0,2]=4 381 B7R0.6 CC(C)OCC(=O)O Z316259244 [0,2,0,0,0,0|0,0,2]=4 382 B7R0.6 CC(C)SCC(=O)O Z214812600 [0,2,0,0,0,0|0,0,2]=4 383 B7R0.6 CC(N)CCC(=O)O Z1235963367 [0,2,0,0,0,0|0,0,2]=4 384 B7R0.6 CC(O)CCC(=O)O Z838959470 [0,2,0,0,0,0|0,0,2]=4 385 B7R0.6 CN(C)CCC(=O)O Z168912830 [0,2,0,0,0,0|0,0,2]=4 386 B7R0.6 CS(=O)CCC(=O)O Z667974346 [0,2,0,0,0,0|0,0,2]=4 387 B7R0.6 N=C(N)NCC(=O)O Z586248684 [0,2,0,0,0,0|1,0,1]=4 388 B7R0.6 N=C(N)SCC(=O)O Z2944342055 [0,2,0,0,0,0|1,0,1]=4 389 B7R0.6 NC(=O)NCC(=O)O Z57009586 [0,2,0,0,0,0|1,0,1]=4 390 B7R0.6 O=C(O)/C=C/C(=O)O Z57127460 [0,2,0,0,0,0|0,0,1]=3 391 B7R0.6 O=C(O)CCC(=O)O Z57127453 [0,2,0,0,0,0|1,0,1]=4 392 B5R1.2 O=C1CCO1 Z1089877620 [1,0,0,1,0,0|0,0,1]=3 393 B5R1.1 C1=CCNC1 Z2306624771 [1,0,0,1,0,0|1,0,1]=4 394 B5R1.1 C1=CNC=C1 Z104479036 [1,0,0,1,0,0|1,0,1]=4 395 B5R1.1 C1=CNN=C1 Z104507728 [1,0,0,1,0,0|2,0,0]=4 396 B7R1.1 CCC1=CC=CO1 Z640169748 [0,1,0,1,0,0|1,0,1]=4 397 B7R1.1 COC1=NNC=C1 Z2130657375 [0,1,0,1,0,0|2,0,0]=4 398 B7R1.1 COC1=NSC=C1 Z1198333966 [0,1,0,1,0,0|2,0,0]=4 399 B7R1.1 NCC1=CC=NO1 Z1964347782 [0,1,0,1,0,0|2,0,0]=4 400 B7R1.1 O=CC1=CC=CN1 Z104478580 [0,1,0,1,0,0|1,0,1]=4 401 B7R1.1 O=CC1=CC=CO1 Z57161925 [0,1,0,1,0,0|0,0,1]=3 402 B7R1.1 O=CC1=CC=CS1 Z104472120 [0,1,0,1,0,0|0,1,1]=4 403 B7R1.1 O=CC1=CCCC1 Z1190318866 [0,1,0,1,0,0|1,0,1]=4 404 B7R1.1 O=CC1=CNC=C1 Z1154253206 [0,1,0,1,0,0|2,0,0]=4 405 B7R1.1 O=CC1=COC=C1 Z1065630348 [0,1,0,1,0,0|2,0,0]=4 406 B7R1.1 O=CC1=CSC=C1 Z57887873 [0,1,0,1,0,0|2,0,0]=4 407 B7R1.1 O=CC1=NNC=C1 Z234896951 [0,1,0,1,0,0|2,0,0]=4 408 B7R1.1 OCC1=CC=CO1 Z104472794 [0,1,0,1,0,0|0,0,2]=4 409 B7R1.1 OCC1=CC=CS1 Z104478586 [0,1,0,1,0,0|0,1,1]=4 410 B7R1.1 OCC1=COC=C1 Z397587426 [0,1,0,1,0,0|2,0,0]=4 411 B7R1.1 OCC1=NOC=C1 Z875021162 [0,1,0,1,0,0|2,0,0]=4 412 B7R1.2 CC1=CC(=NN1)C Z50145988 [0,1,0,1,0,0|2,0,0]=4 413 B7R1.2 CC1=CC(=NO1)N Z104503828 [0,1,0,1,0,0|1,0,0]=3 414 B7R1.2 CC1=CC(=NS1)N Z1198165856 [0,1,0,1,0,0|1,1,0]=4 415 B7R1.2 CC1=CC(=O)NO1 Z56761467 [0,1,0,1,0,0|0,0,0]=2 416 B7R1.2 CC1=CC=C(S1)Br Z1255383262 [0,1,0,1,0,0|1,1,0]=4 417 B7R1.2 CC1=CN=C(N1)O Z2630875693 [0,1,0,1,0,0|1,0,0]=3 418 B7R1.2 CC1=CN=C(O1)N Z994267654 [0,1,0,1,0,0|1,0,0]=3 419 B7R1.2 CC1=CN=C(S1)N Z104500072 [0,1,0,1,0,0|1,1,0]=4 420 B7R1.2 CC1=CNC(=N1)C Z217301646 [0,1,0,1,0,0|2,0,0]=4 421 B7R1.2 CC1=CNC(=N1)N Z2515238565 [0,1,0,1,0,0|2,0,0]=4 422 B7R1.2 CC1=CNC(=N1)S Z1198163268 [0,1,0,1,0,0|1,1,0]=4 423 B7R1.2 CC1=COC(=N1)S Z1416179155 [0,1,0,1,0,0|1,1,0]=4 424 B7R1.2 CC1=CSC(=N1)N Z48847548 [0,1,0,1,0,0|2,0,0]=4 425 B7R1.2 CC1=CSC(=N1)S Z203045926 [0,1,0,1,0,0|1,1,0]=4 426 B7R1.2 CC1=CSC(=O)N1 Z57055803 [0,1,0,1,0,0|1,0,0]=3 427 B7R1.2 CC1=NC(=NO1)N Z1147462977 [0,1,0,1,0,0|2,0,0]=4 428 B7R1.2 CC1=NC(=O)NN1 Z2234631231 [0,1,0,1,0,0|2,0,0]=4 429 B7R1.2 CC1=NC=C(S1)N Z951517342 [0,1,0,1,0,0|1,1,0]=4 430 B7R1.2 CC1=NN=C(O1)N Z56957510 [0,1,0,1,0,0|2,0,0]=4 431 B7R1.2 CC1=NN=C(O1)S Z55879328 [0,1,0,1,0,0|1,1,0]=4 432 B7R1.2 CC1=NN=C(S1)O Z1238571569 [0,1,0,1,0,0|1,1,0]=4 433 B7R1.2 CC1=NNC(=C1)N Z55423088 [0,1,0,1,0,0|2,0,0]=4 434 B7R1.2 CC1=NNC(=O)C1 Z50145989 [0,1,0,1,0,0|1,0,1]=4 435 B7R1.2 CC1=NNC(=O)O1 Z1198174319 [0,1,0,1,0,0|1,0,0]=3 436 B7R1.2 CC1=NOC(=C1)N Z118429566 [0,1,0,1,0,0|1,0,0]=3 437 B7R1.2 CC1=NOC(=N1)N Z339356524 [0,1,0,1,0,0|2,0,0]=4 438 B7R1.2 CC1=NOC(=N1)O Z1258992446 [0,1,0,1,0,0|1,0,1]=4 439 B7R1.2 CC1=NOC(=N1)S Z1033258624 [0,1,0,1,0,0|1,1,0]=4 440 B7R1.2 CC1=NSC(=C1)N Z204042038 [0,1,0,1,0,0|1,1,0]=4 441 B7R1.2 CC1CCC(=O)O1 Z963595138 [0,1,0,1,0,0|0,0,2]=4 442 B7R1.2 CC1CNC(=O)O1 Z1198149952 [0,1,0,1,0,0|0,0,2]=4 443 B7R1.2 CN1C=C(C=N1)O Z1258763763 [0,1,0,1,0,0|2,0,0]=4 444 B7R1.2 CN1C=CC(=N1)O Z1343577415 [0,1,0,1,0,0|1,0,0]=3 445 B7R1.2 CN1C=NC(=O)N1 Z1777885320 [0,1,0,1,0,0|2,0,0]=4 446 B7R1.2 NC1=CC(=O)CC1 Z1124125496 [0,1,0,1,0,0|1,0,0]=3 447 B7R1.2 NC1=CC(=O)NN1 Z1245635875 [0,1,0,1,0,0|2,0,0]=4 448 B7R1.2 NC1=CCC(=O)N1 Z1203591710 [0,1,0,1,0,0|2,0,0]=4 449 B7R1.2 NC1=CSC(=N1)O Z1033300716 [0,1,0,1,0,0|2,0,0]=4 450 B7R1.2 O=C1C=CC(=O)C1 Z1083219844 [0,1,0,1,0,0|1,0,1]=4 451 B7R1.2 O=C1C=CC(=O)N1 Z223655288 [0,1,0,1,0,0|1,0,1]=4 452 B7R1.2 O=C1CCC(=O)N1 Z57127349 [0,1,0,1,0,0|2,0,0]=4 453 B7R1.2 O=C1CCC(=O)O1 Z57127506 [0,1,0,1,0,0|1,0,1]=4 454 B7R1.2 O=C1CNC(=O)N1 Z57131035 [0,1,0,1,0,0|2,0,0]=4 455 B7R1.2 O=C1COC(=O)N1 Z56762271 [0,1,0,1,0,0|1,0,0]=3 456 B7R1.2 O=C1CSC(=O)N1 Z57131032 [0,1,0,1,0,0|1,1,0]=4 457 B7R1.2 O=C1NC=C(S1)Cl Z1270529019 [0,1,0,1,0,0|1,1,0]=4 458 B7R1.3 O=C1C=CC=CN1 Z1245646663 [0,1,0,1,0,0|1,0,1]=4 459 B7R1.3 O=C1C=CC=NN1 Z803153778 [0,1,0,1,0,0|1,0,1]=4 460 B7R1.3 O=C1C=CCCC1 Z295197140 [0,1,0,1,0,0|1,0,0]=3 461 B7R1.3 O=C1C=CCCO1 Z1255402681 [0,1,0,1,0,0|0,0,0]=2 462 B7R1.3 O=C1C=COC=C1 Z586248016 [0,1,0,1,0,0|1,0,1]=4 463 B7R1.3 O=C1C=NC=CN1 Z3225868124 [0,1,0,1,0,0|1,0,1]=4 464 B7R1.3 O=C1CCCCO1 Z432085120 [0,1,0,1,0,0|0,0,2]=4 465 B7R1.3 O=C1N=CC=CN1 Z1201023052 [0,1,0,1,0,0|1,0,1]=4 466 B7R1.3 O=C1NCCCO1 Z1198312172 [0,1,0,1,0,0|0,0,2]=4 467 B7R1.3 O=C1NNCCO1 Z2732442016 [0,1,0,1,0,0|1,0,1]=4 468 B7R1.3 OC1=CC=CC=C1 Z104473830 [0,1,0,1,0,0|1,0,1]=4 469 B7R1.3 OC1=CN=CC=C1 Z104476790 [0,1,0,1,0,0|1,0,1]=4 470 B7R1.3 OC1=CN=CN=C1 Z1116372083 [0,1,0,1,0,0|2,0,0]=4 471 B7R1.3 OC1=CN=NC=C1 Z2235790619 [0,1,0,1,0,0|2,0,0]=4 472 B7R1.3 OC1=NC=NC=C1 Z314605438 [0,1,0,1,0,0|1,0,1]=4 473 B7R1.4 C=C1CCOC1=O Z1255438435 [0,1,0,1,0,0|0,0,1]=3 474 B7R1.4 CC1=C(C=NO1)I Z1269175158 [0,1,0,1,0,0|2,0,0]=4 475 B7R1.4 CC1=C(C=NO1)N Z1465461252 [0,1,0,1,0,0|2,0,0]=4 476 B7R1.4 CC1=C(ON=C1)N Z815305382 [0,1,0,1,0,0|2,0,0]=4 477 B7R1.4 CN1C=COC1=O Z2732441923 [0,1,0,1,0,0|1,0,1]=4 478 B7R1.4 CN1SC=CC1=O Z3227502095 [0,1,0,1,0,0|2,0,0]=4 479 B7R1.4 NC1=CNNC1=O Z2216303144 [0,1,0,1,0,0|2,0,0]=4 480 B7R1.4 NC1CCOC1=O Z56921763 [0,1,0,1,0,0|0,0,2]=4 481 B7R1.4 NN1CCOC1=O Z1198147716 [0,1,0,1,0,0|1,0,1]=4 482 B7R1.4 OC1=NSC=C1Br Z3243456041 [0,1,0,1,0,0|2,0,0]=4 483 B7R1.22 O=C(CO)C1CC1 Z1172087188 [0,1,0,1,0,0|0,0,2]=4 484 B7R1.22 O=C(NO)C1CC1 Z59183989 [0,1,0,1,0,0|0,0,2]=4 485 B7R1.12 C[C@@H]1C[C@H]1C(=O)O Z1205493848 [0,1,0,1,0,0|0,0,2]=4 486 B7R1.12 C[C@H]1C[C@@H]1C(=O)O Z1205494110 [0,1,0,1,0,0|0,0,2]=4 487 B7R1.20 O=C(O)CC1CC1 Z234893653 [0,1,0,1,0,0|0,0,2]=4 488 B7R1.18 O=C(O)C1CCC1 Z104472264 [0,1,0,1,0,0|0,0,2]=4 489 B7R1.18 O=C(O)C1CCN1 Z168878270 [0,1,0,1,0,0|0,0,2]=4 490 B7R1.18 O=C(O)C1CNC1 Z1171217434 [0,1,0,1,0,0|0,0,2]=4 491 B7R1.18 O=C(O)C1CSC1 Z1205495555 [0,1,0,1,0,0|0,0,2]=4 492 B7R1.19 CC1(CC1)C(=O)O Z1205493633 [0,1,0,1,0,0|0,0,2]=4 493 B7R1.19 NC1(CC1)C(=O)O Z235362779 [0,1,0,1,0,0|0,0,2]=4 494 B7R1.19 O=C(O)C1(CC1)O Z216340524 [0,1,0,1,0,0|0,0,2]=4 495 B7R1.14 O=S1(=O)CC=CC1 Z57161872 [0,1,0,1,0,0|1,0,1]=4 496 B7R2.13 C1=CC2OC2C1 Z1238546190 [0,0,0,2,0,0|1,0,1]=4