0 B7R1.3 BrC1CCSCC1 CBR02203 [0,0,0,0,0,0|2,0,1]=3 1 B7R1.3 CC1=CCCNC1 PHB00292 [0,0,0,0,0,0|2,0,1]=3 2 B7R1.3 CC1=CCNCC1 CBR01822 [0,0,0,0,0,0|2,0,1]=3 3 B7R1.3 CC1=NCCCN1 PH016717 [0,0,0,0,0,0|3,0,0]=3 4 B7R1.3 CC1=NCCCS1 PH000571 [0,0,0,0,0,0|3,0,0]=3 5 B7R1.3 CC1CNCCO1 CDS022716 [0,0,0,0,0,0|3,0,1]=4 6 B7R1.3 CC1NCCCS1 T149675 [0,0,0,0,0,0|3,0,1]=4 7 B7R1.3 IC1=CCCCC1 PH008510 [0,0,0,0,0,0|1,0,1]=2 8 B7R1.3 NC1CCCCC1 S512877 [0,0,0,0,0,0|1,0,1]=2 9 B7R1.3 NC1CCCCC1 S669822 [0,0,0,0,0,0|1,0,1]=2 10 B7R1.3 NC1CCCCC1 S926507 [0,0,0,0,0,0|1,0,1]=2 11 B7R1.3 NC1CCCOC1 CDS009128 [0,0,0,0,0,0|2,0,1]=3 12 B7R1.3 NC1CCOCC1 CDS006264 [0,0,0,0,0,0|2,0,1]=3 13 B7R1.3 O=C1CCCNC1 CDS006090 [0,0,0,0,0,0|1,0,0]=1 14 B7R1.3 O=C1COCCN1 T160245 [0,0,0,0,0,0|2,0,0]=2 15 B7R1.3 O=C1COCCO1 PH009771 [0,0,0,0,0,0|2,0,0]=2 16 B7R1.3 O=C1CSC=CN1 OTV000696 [0,0,0,0,0,0|2,0,2]=4 17 B7R1.3 O=C1CSCCN1 PH010392 [0,0,0,0,0,0|2,0,0]=2 18 B7R1.3 O=C1NCCCN1 S436712 [0,0,0,0,0,0|2,0,0]=2 19 B7R1.3 O=C1NCCCO1 CBR00063 [0,0,0,0,0,0|2,0,0]=2 20 B7R1.3 O=C1OCCCO1 S939668 [0,0,0,0,0,0|2,0,0]=2 21 B7R1.3 O=S1CCCSC1 S885002 [0,0,0,0,0,0|2,0,0]=2 22 B7R1.3 O=S1CCNCC1 CDS019871 [0,0,0,0,0,0|2,0,0]=2 23 B7R1.3 OC1CCCSC1 S461172 [0,0,0,0,0,0|1,0,2]=3 24 B7R1.3 SC1CCNCC1 PHB00269 [0,0,0,0,0,0|1,1,1]=3 25 B7R1.3 SC1CCOCC1 CDS023754 [0,0,0,0,0,0|1,1,1]=3 26 B6R1.1 C1COCCN1 S503576 [1,0,0,0,0,0|2,0,0]=3 27 B6R1.1 C1COCCN1 S579327 [1,0,0,0,0,0|2,0,0]=3 28 B6R1.1 C1COCCN1 S683396 [1,0,0,0,0,0|2,0,0]=3 29 B8R1.2 BrCC1CCOCC1 CDS013754 [0,1,0,0,0,0|2,0,1]=4 30 B8R1.2 C#CC1CCOCC1 CDS024231 [0,1,0,0,0,0|2,0,1]=4 31 B8R1.2 CCC1=NCCCS1 PH008217 [0,1,0,0,0,0|3,0,0]=4 32 B8R1.2 CNC1CCOCC1 CDS001741 [0,1,0,0,0,0|2,0,1]=4 33 B8R1.2 COC1CCCNC1 CDS007978 [0,1,0,0,0,0|1,0,2]=4 34 B8R1.2 N#CC1CCCNC1 CDS008635 [0,1,0,0,0,0|2,0,1]=4 35 B8R1.2 N#C[C@@H]1CCCNC1 CDS008821 [0,1,0,0,0,0|2,0,1]=4 36 B8R1.2 NCC1=CCCCC1 CBR00863 [0,1,0,0,0,0|1,0,1]=3 37 B8R1.2 NCC1CCCCO1 CDS006458 [0,1,0,0,0,0|2,0,1]=4 38 B8R1.2 NCC1CCCCO1 CDS006719 [0,1,0,0,0,0|2,0,1]=4 39 B8R1.2 NCC1CCCNC1 CDS013586 [0,1,0,0,0,0|2,0,1]=4 40 B8R1.2 NCC1CCOCC1 CDS003651 [0,1,0,0,0,0|2,0,1]=4 41 B8R1.2 NNC1CCCCC1 S859435 [0,1,0,0,0,0|1,0,1]=3 42 B8R1.2 O=CC1=COCCO1 CDS007966 [0,1,0,0,0,0|2,0,1]=4 43 B8R1.2 O=CC1CCCCO1 CDS019507 [0,1,0,0,0,0|1,0,1]=3 44 B8R1.2 O=CC1CCNCC1 CDS013816 [0,1,0,0,0,0|1,0,1]=3 45 B8R1.2 O=CC1CCOCC1 CDS020197 [0,1,0,0,0,0|1,0,1]=3 46 B8R1.2 O=CC1CCSCC1 CDS020250 [0,1,0,0,0,0|1,0,1]=3 47 B8R1.2 OCC1CCCOC1 CDS015486 [0,1,0,0,0,0|1,0,2]=4 48 B8R1.2 ON=C1CCSCC1 SYX00364 [0,1,0,0,0,0|1,0,1]=3 49 B8R1.2 SCC1CCCCC1 CDS020661 [0,1,0,0,0,0|0,1,1]=3 50 B8R1.2 SCN1CCCCC1 S302953 [0,1,0,0,0,0|1,1,0]=3 51 B8R1.2 SCN1CCOCC1 S276588 [0,1,0,0,0,0|2,1,0]=4 52 B8R1.2 [C-]#[N+]C1CCOCC1 PH015905 [0,1,0,0,0,0|2,0,1]=4 53 B8R1.3 CC1=CCC(CC1)Cl S109576 [0,1,0,0,0,0|1,0,1]=3 54 B8R1.3 CC1=NNC(=O)CC1 R750921 [0,1,0,0,0,0|2,0,1]=4 55 B8R1.3 CC1CCC(CC1)Br CDS001451 [0,1,0,0,0,0|1,0,1]=3 56 B8R1.3 CC1CCC(CC1)N T138053 [0,1,0,0,0,0|1,0,1]=3 57 B8R1.3 CN1CCC(CC1)Cl CDS003957 [0,1,0,0,0,0|2,0,0]=3 58 B8R1.3 CN1CCC(CC1)N CDS000065 [0,1,0,0,0,0|2,0,0]=3 59 B8R1.3 C[C@H]1CC[C@@H](CC1)N CDS019932 [0,1,0,0,0,0|1,0,1]=3 60 B8R1.3 ClC1CCC(CC1)Cl PH011417 [0,1,0,0,0,0|1,0,1]=3 61 B8R1.3 NC1CCC(=O)CC1 CDS009700 [0,1,0,0,0,0|0,0,0]=1 62 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [0,1,0,0,0,0|1,0,0]=2 63 B8R1.3 N[C@H]1CC[C@@H](CC1)O CDS003274 [0,1,0,0,0,0|0,0,2]=3 64 B8R1.3 N[C@H]1CC[C@H](CC1)O CDS019704 [0,1,0,0,0,0|0,0,2]=3 65 B8R1.3 O=C1CCC(CC1)O T292184 [0,1,0,0,0,0|0,0,0]=1 66 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,1,0,0,0,0|1,0,0]=2 67 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,1,0,0,0,0|0,0,2]=3 68 B8R1.4 CC1CC(CCN1)O CDS008819 [0,1,0,0,0,0|1,0,2]=4 69 B8R1.4 CC1CCCC(C1)N CDS007614 [0,1,0,0,0,0|1,0,1]=3 70 B8R1.4 CC1CCCC(C1)S CDS023316 [0,1,0,0,0,0|0,1,1]=3 71 B8R1.4 CC1CCOS(=O)O1 S359173 [0,1,0,0,0,0|3,0,0]=4 72 B8R1.4 CN1CCCC(C1)N CDS007772 [0,1,0,0,0,0|2,0,0]=3 73 B8R1.4 C[C@H]1CN(CCN1)C CDS008983 [0,1,0,0,0,0|3,0,0]=4 74 B8R1.4 N1C(CCCC1C)C S379425 [0,1,0,0,0,0|2,0,1]=4 75 B8R1.4 N1C(CCCC1C)C S379727 [0,1,0,0,0,0|2,0,1]=4 76 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,1,0,0,0,0|0,0,2]=3 77 B8R1.4 NC1=NC(=O)CCS1 PH012053 [0,1,0,0,0,0|2,0,1]=4 78 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,1,0,0,0,0|1,0,0]=2 79 B8R1.4 O=C1CNCC(=O)N1 CDS019497 [0,1,0,0,0,0|2,0,1]=4 80 B8R1.4 O=C1CSCC(=O)N1 R305316 [0,1,0,0,0,0|2,0,1]=4 81 B8R1.4 O=S1CCCS(=O)C1 L165794 [0,1,0,0,0,0|2,0,0]=3 82 B8R1.4 OC1C=C(CCC1)Br T262986 [0,1,0,0,0,0|1,0,1]=3 83 B8R1.5 CC1SCCNC1=O R305707 [0,1,0,0,0,0|2,0,0]=3 84 B8R1.5 FC1=C(CCCC1)Br S896187 [0,1,0,0,0,0|1,0,1]=3 85 B8R1.5 FC1CCCCC1Br CDS002897 [0,1,0,0,0,0|1,0,1]=3 86 B8R1.5 N1CCNC(=O)C1=O S15025 [0,1,0,0,0,0|2,0,1]=4 87 B8R1.5 NC1CCCNC1=O CDS020148 [0,1,0,0,0,0|1,0,0]=2 88 B8R1.5 N[C@@H]1CCCC[C@H]1O CDS003416 [0,1,0,0,0,0|0,0,2]=3 89 B8R1.5 N[C@H]1CCCC[C@@H]1O CDS003415 [0,1,0,0,0,0|0,0,2]=3 90 B8R1.5 N[C@H]1CCCC[C@H]1N R750832 [0,1,0,0,0,0|1,0,1]=3 91 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [0,1,0,0,0,0|1,0,0]=2 92 B8R1.5 O=C1CCOCC1F SYX00096 [0,1,0,0,0,0|1,0,0]=2 93 B8R1.5 OC1CCCC=C1Br T272590 [0,1,0,0,0,0|1,0,1]=3 94 B8R1.5 OC1CCCCC1Br PH007482 [0,1,0,0,0,0|0,0,2]=3 95 B8R1.5 O[C@@H]1CNCC[C@H]1F OMC00066 [0,1,0,0,0,0|1,0,2]=4 96 B8R1.72 CC1(CCCCN1)C PH019129 [0,1,0,0,0,0|2,0,1]=4 97 B8R1.72 CC1(CCNCC1)C CDS012487 [0,1,0,0,0,0|2,0,1]=4 98 B8R1.72 CC1(CCNCC1)F OMC00032 [0,1,0,0,0,0|2,0,1]=4 99 B8R1.72 C[N+]1(CCCCC1)C S347310 [0,1,0,0,0,0|2,0,0]=3 100 B8R1.72 C[Si]1(CCCCC1)C S584983 [0,1,0,0,0,0|1,1,0]=3 101 B8R1.72 FC1(CCCNC1)F CDS014010 [0,1,0,0,0,0|2,0,1]=4 102 B6R0.1 C=C(CO)CCO T293814 [0,0,1,0,0,0|3,0,0]=4 103 B6R0.1 CC/C=C(\C)/CC R289574 [0,0,1,0,0,0|1,0,1]=3 104 B6R0.1 CC/C=C(\C)/CC R289582 [0,0,1,0,0,0|1,0,1]=3 105 B6R0.1 CC/C=C(\C)/CO S888702 [0,0,1,0,0,0|2,0,1]=4 106 B6R0.1 CCC(=O)COC CDS024044 [0,0,1,0,0,0|1,0,0]=2 107 B6R0.1 CCC(=O)OCS PH000959 [0,0,1,0,0,0|2,0,0]=3 108 B6R0.1 CCC(C)CCN CBR00385 [0,0,1,0,0,0|2,0,1]=4 109 B6R0.1 CCCC(C)NC PH018184 [0,0,1,0,0,0|2,0,1]=4 110 B6R0.1 CCCC(N)CC CBR01120 [0,0,1,0,0,0|1,0,1]=3 111 B6R0.1 CCNC(=O)CBr CBR01984 [0,0,1,0,0,0|2,0,0]=3 112 B6R0.1 CCNC(=O)CCl TMT00299 [0,0,1,0,0,0|2,0,0]=3 113 B6R0.1 CCNC(C)CC CBR00870 [0,0,1,0,0,0|2,0,1]=4 114 B6R0.1 CCOC(=O)NC PH010865 [0,0,1,0,0,0|2,0,0]=3 115 B6R0.1 CCOC(=O)N[O-] S859273 [0,0,1,0,0,0|3,0,0]=4 116 B6R0.1 CCSC(=O)CC CDS001498 [0,0,1,0,0,0|1,0,0]=2 117 B6R0.1 CC[C@H](N)COC PH019017 [0,0,1,0,0,0|2,0,1]=4 118 B6R0.1 CNCC(=O)NC CBR00235 [0,0,1,0,0,0|2,0,0]=3 119 B6R0.1 CNCC(=O)OC PH006931 [0,0,1,0,0,0|2,0,0]=3 120 B6R0.1 [Li]OC(=O)CCC S813958 [0,0,1,0,0,0|2,0,0]=3 121 B6R0.4 C=C(Br)CCCO T297658 [0,0,1,0,0,0|2,0,1]=4 122 B6R0.4 C=CCNC(=O)C EME00415 [0,0,1,0,0,0|1,0,2]=4 123 B6R0.4 CC(=O)NCCCl CDS001220 [0,0,1,0,0,0|2,0,0]=3 124 B6R0.4 CC(=O)OCCS S363049 [0,0,1,0,0,0|2,0,0]=3 125 B6R0.4 CC/C=C/C(=O)Cl PH009861 [0,0,1,0,0,0|1,0,2]=4 126 B6R0.4 CCC#CC(=O)C CDS000006 [0,0,1,0,0,0|0,0,2]=3 127 B6R0.4 CCCC=C(C)C S419117 [0,0,1,0,0,0|1,0,1]=3 128 B6R0.4 CCCCC(=N)N PH017352 [0,0,1,0,0,0|2,0,0]=3 129 B6R0.4 CCCCC(=S)N PH000512 [0,0,1,0,0,0|1,1,0]=3 130 B6R0.4 CCCNC(=N)N L254797 [0,0,1,0,0,0|3,0,0]=4 131 B6R0.4 CCCSC(=O)C CDS000298 [0,0,1,0,0,0|1,0,0]=2 132 B6R0.4 CCCSC(C)C S570702 [0,0,1,0,0,0|2,0,1]=4 133 B6R0.4 CCNCC(=O)N S877379 [0,0,1,0,0,0|2,0,0]=3 134 B6R0.4 CCNCC(=O)N S986194 [0,0,1,0,0,0|2,0,0]=3 135 B6R0.4 CCSCC(=O)C S614262 [0,0,1,0,0,0|1,0,0]=2 136 B6R0.4 CNCCC(=O)O CDS013939 [0,0,1,0,0,0|2,0,0]=3 137 B6R0.4 COCCC(=N)N CBR01198 [0,0,1,0,0,0|3,0,0]=4 138 B6R0.4 CSCCC(=O)Cl CDS000414 [0,0,1,0,0,0|2,0,0]=3 139 B6R0.4 CSCCC(C)C S351520 [0,0,1,0,0,0|2,0,1]=4 140 B6R0.4 N#CCCC(=O)O CDS009069 [0,0,1,0,0,0|2,0,1]=4 141 B6R0.4 NC(=O)CCCCl OTV000845 [0,0,1,0,0,0|2,0,0]=3 142 B6R0.4 NC(=O)NCCCl CDS000493 [0,0,1,0,0,0|3,0,0]=4 143 B6R0.4 O=C(O)CCCS CDS004545 [0,0,1,0,0,0|2,0,0]=3 144 B6R0.6 C=CCSCCC S357391 [0,0,1,0,0,0|2,0,0]=3 145 B6R0.6 CCCCCSC S357952 [0,0,1,0,0,0|2,0,0]=3 146 B6R0.6 CCCCNC=O S550981 [0,0,1,0,0,0|1,0,0]=2 147 B6R0.6 CCCCSC#N S449814 [0,0,1,0,0,0|2,0,1]=4 148 B6R0.6 CCCNCCC R580155 [0,0,1,0,0,0|2,0,1]=4 149 B6R0.6 CCCOCC#N PH011429 [0,0,1,0,0,0|2,0,1]=4 150 B6R0.6 CCCSCCO S408859 [0,0,1,0,0,0|1,0,2]=4 151 B6R0.6 CCOCC[Hg]Cl S564443 [0,0,1,0,0,0|3,0,0]=4 152 B6R0.6 CCSCCCO PH017932 [0,0,1,0,0,0|1,0,2]=4 153 B6R0.6 COCCCC=O CDS022820 [0,0,1,0,0,0|1,0,0]=2 154 B6R0.6 COCCN=C=O CBR02010 [0,0,1,0,0,0|2,0,1]=4 155 B6R0.6 COCCNC=O PH007296 [0,0,1,0,0,0|2,0,0]=3 156 B6R0.6 FCCCCCBr CBR02103 [0,0,1,0,0,0|2,0,1]=4 157 B6R0.6 [C-]#[N+]CCCOC PH015420 [0,0,1,0,0,0|3,0,0]=4 158 B8R2.34 [C@H]12CC[C@H](C1)NC2 CDS019247 [0,0,0,1,0,0|2,0,1]=4 159 B8R2.38 [C@@H]12CCC([C@@H]1C2)O T227315 [0,0,0,1,0,0|0,0,2]=3 160 B6R1.2 CC1CCNC1 CDS003772 [0,0,0,0,1,0|2,0,1]=4 161 B6R1.2 C[C@@H]1CCNC1 CDS006861 [0,0,0,0,1,0|2,0,1]=4 162 B6R1.2 C[C@H]1CCNC1 CDS009158 [0,0,0,0,1,0|2,0,1]=4 163 B6R1.2 O=C1CC=CC1 CDS003851 [0,0,0,0,1,0|0,0,2]=3 164 B6R1.2 O=C1NCCS1 CDS011623 [0,0,0,0,1,0|2,0,0]=3 165 B6R1.2 OC1CCCO1 CDS007077 [0,0,0,0,1,0|1,0,2]=4 166 B6R1.2 O[C@H]1CCNC1 CDS003495 [0,0,0,0,1,0|1,0,2]=4 167 B6R1.2 P1(=O)OCCO1 S428957 [0,0,0,0,1,0|3,0,0]=4 168 B8R1.22 CC1=NCCCCN1 S168785 [0,0,0,0,0,1|2,0,0]=3 169 B8R1.22 CC1CCCCCO1 T168866 [0,0,0,0,0,1|1,0,1]=3 170 B8R1.22 O=C1C=CCCC=C1 T167258 [0,0,0,0,0,1|0,0,3]=4 171 B8R1.22 O=C1CCSCCN1 SYX00233 [0,0,0,0,0,1|1,0,0]=2 172 B8R1.22 O=C1CNCCCN1 CDS019453 [0,0,0,0,0,1|1,0,0]=2 173 B8R1.22 O=C1CSCCSC1 CBR01192 [0,0,0,0,0,1|1,0,0]=2 174 B8R1.22 OC1CCCCCO1 S866032 [0,0,0,0,0,1|0,0,2]=3 175 B8R1.22 S=C1NCCCCN1 PH000173 [0,0,0,0,0,1|1,1,0]=3 176 B5R0.1 C=C(C)CSC S866024 [1,0,1,0,0,0|2,0,0]=4 177 B5R0.1 CC(=O)CCN OTV000740 [1,0,1,0,0,0|1,0,0]=3 178 B5R0.1 CNCC(=O)C CBR02406 [1,0,1,0,0,0|1,0,0]=3 179 B5R0.1 COCC(=O)N S371874 [1,0,1,0,0,0|2,0,0]=4 180 B5R0.1 NCCC(=O)N CDS000027 [1,0,1,0,0,0|2,0,0]=4 181 B5R0.2 C(=O)CCC=C CDS000721 [1,0,1,0,0,0|0,0,2]=4 182 B5R0.2 C=CCNCC PH014544 [1,0,1,0,0,0|1,0,1]=4 183 B5R0.2 C=CCSCC S620327 [1,0,1,0,0,0|1,0,1]=4 184 B5R0.2 CCC/C=N/O S429139 [1,0,1,0,0,0|2,0,0]=4 185 B5R0.2 CCCCSC S447420 [1,0,1,0,0,0|1,0,0]=3 186 B5R0.2 CCCC[Hg]Cl S829617 [1,0,1,0,0,0|2,0,0]=4 187 B5R0.2 CCCNCC CDS000615 [1,0,1,0,0,0|1,0,0]=3 188 B5R0.2 CCCOCC CDS000380 [1,0,1,0,0,0|1,0,0]=3 189 B5R0.2 CCNNCC S814563 [1,0,1,0,0,0|2,0,0]=4 190 B5R0.2 CCOCCN CDS000379 [1,0,1,0,0,0|2,0,0]=4 191 B5R0.2 CCSCCO PH011451 [1,0,1,0,0,0|1,0,1]=4 192 B5R0.2 CNCCCBr PH013730 [1,0,1,0,0,0|2,0,0]=4 193 B5R0.2 COCCSC S698245 [1,0,1,0,0,0|2,0,0]=4 194 B5R0.3 CCC(=O)CO R277614 [1,0,1,0,0,0|1,0,0]=3 195 B5R0.3 CCC(N)CC TMT00064 [1,0,1,0,0,0|1,0,1]=4 196 B5R0.3 CCN(O)CC S623067 [1,0,1,0,0,0|1,0,1]=4 197 B5R0.3 CC[Tl](Br)CC S837075 [1,0,1,0,0,0|2,0,0]=4 198 B5R0.3 CC[Tl](I)CC S837083 [1,0,1,0,0,0|2,0,0]=4 199 B5R0.3 CNC(=O)CCl OTV000964 [1,0,1,0,0,0|2,0,0]=4 200 B7R0.2 C=C(CO)CC(C)C T296279 [0,1,1,0,0,0|2,0,0]=4 201 B7R0.2 CC(C)CC(=O)C#N R260371 [0,1,1,0,0,0|1,0,1]=4 202 B7R0.2 CC(C)OC(=O)CS S593931 [0,1,1,0,0,0|2,0,0]=4 203 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,1,1,0,0,0|1,0,0]=3 204 B7R0.2 CCC(O)CC(C)C S447455 [0,1,1,0,0,0|0,0,2]=4 205 B7R0.2 CCC(O)CC(C)O PH001987 [0,1,1,0,0,0|0,0,2]=4 206 B7R0.2 COC(=O)CC(C)Cl S559458 [0,1,1,0,0,0|1,0,0]=3 207 B7R0.2 COC(=O)NC(C)C PH006940 [0,1,1,0,0,0|2,0,0]=4 208 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,1,1,0,0,0|1,0,1]=4 209 B7R0.3 C=C(CC)CCCC CDS000215 [0,1,1,0,0,0|1,0,0]=3 210 B7R0.3 CCC#CC(=O)OC T242845 [0,1,1,0,0,0|1,0,1]=4 211 B7R0.3 CCCCC(N)CC CDS021471 [0,1,1,0,0,0|1,0,1]=4 212 B7R0.3 CCCNC(=O)CCl OTV000047 [0,1,1,0,0,0|1,0,0]=3 213 B7R0.3 CCCNC(=S)NC S512176 [0,1,1,0,0,0|1,1,0]=4 214 B7R0.3 CCCOC(=O)CBr PH011324 [0,1,1,0,0,0|1,0,0]=3 215 B7R0.3 CCCOC(=O)CCl S431443 [0,1,1,0,0,0|1,0,0]=3 216 B7R0.3 CCCOC(=O)CN PH019063 [0,1,1,0,0,0|1,0,0]=3 217 B7R0.3 CCCSC(C)CC S570672 [0,1,1,0,0,0|1,0,1]=4 218 B7R0.3 CCOCC(=O)OC EME00071 [0,1,1,0,0,0|1,0,0]=3 219 B7R0.3 CCSCS(=O)CC S697834 [0,1,1,0,0,0|1,0,0]=3 220 B7R0.3 CNC(=O)OCCCl L163082 [0,1,1,0,0,0|2,0,0]=4 221 B7R0.3 CNC(=O)OCCO S392650 [0,1,1,0,0,0|2,0,0]=4 222 B7R0.3 CNCCC(=O)NC CBR01261 [0,1,1,0,0,0|1,0,0]=3 223 B7R0.3 COC(=O)CCC#N S369640 [0,1,1,0,0,0|1,0,1]=4 224 B7R0.3 COCCC(=O)NN CDS018970 [0,1,1,0,0,0|2,0,0]=4 225 B7R0.3 NNC(=O)CCCO CDS001562 [0,1,1,0,0,0|2,0,0]=4 226 B7R0.5 C=C(CCC)C(C)C R289221 [0,1,1,0,0,0|1,0,0]=3 227 B7R0.5 CC/C=C(\C)/C(C)C R289558 [0,1,1,0,0,0|1,0,1]=4 228 B7R0.5 CCCC(=C(C)C)C R289469 [0,1,1,0,0,0|1,0,1]=4 229 B7R0.5 CCCC(C)C(C)O S433373 [0,1,1,0,0,0|1,0,1]=4 230 B7R0.5 CCOC(=O)C(Br)Br PH011431 [0,1,1,0,0,0|2,0,0]=4 231 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,1,1,0,0,0|1,0,0]=3 232 B7R0.5 CCOC(=O)N(C)C PH001938 [0,1,1,0,0,0|2,0,0]=4 233 B7R0.5 CCOC(=O)N(C)N PH007944 [0,1,1,0,0,0|2,0,0]=4 234 B7R0.5 CN(C)C(=O)CCN CBR00920 [0,1,1,0,0,0|2,0,0]=4 235 B7R0.5 CNCC(=O)N(C)C CDS007544 [0,1,1,0,0,0|2,0,0]=4 236 B7R0.5 COCC(=O)C(C)C CDS024045 [0,1,1,0,0,0|1,0,0]=3 237 B7R0.5 CSCC(=O)N(C)C PH007257 [0,1,1,0,0,0|2,0,0]=4 238 B7R0.7 CCCC(Cl)CCC S563323 [0,1,1,0,0,0|1,0,1]=4 239 B7R0.7 CCCC(S)CCO CDS001520 [0,1,1,0,0,0|0,1,1]=4 240 B7R0.7 CCCS(=O)CCC S440973 [0,1,1,0,0,0|1,0,0]=3 241 B7R0.7 CCNC(=O)CC#N OTV000131 [0,1,1,0,0,0|1,0,1]=4 242 B7R0.7 CCOC(=O)CCI T255378 [0,1,1,0,0,0|1,0,0]=3 243 B7R0.7 CCOC(=O)CNC PH000310 [0,1,1,0,0,0|1,0,0]=3 244 B7R0.7 CCOC(=O)CNN CDS009912 [0,1,1,0,0,0|2,0,0]=4 245 B7R0.7 CCOC(=O)NNC PH007943 [0,1,1,0,0,0|2,0,0]=4 246 B7R0.7 CCOC(=O)NOC PH005154 [0,1,1,0,0,0|2,0,0]=4 247 B7R0.7 CCSC(=O)SCC S189634 [0,1,1,0,0,0|1,0,0]=3 248 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,1,1,0,0,0|0,0,0]=2 249 B7R0.10 CNC(C)C(=O)OC CBR01417 [0,1,1,0,0,0|2,0,0]=4 250 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [0,1,1,0,0,0|2,0,0]=4 251 B7R0.10 COC(=O)[C@H](N)CS PH013124 [0,1,1,0,0,0|2,0,0]=4 252 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [0,1,1,0,0,0|2,0,0]=4 253 B7R0.11 CCCC(C)(C)CC R289418 [0,1,1,0,0,0|1,0,1]=4 254 B7R0.11 CCCC(C)(O)CC S426865 [0,1,1,0,0,0|0,0,2]=4 255 B7R0.11 CCC[N+](C)(C)CC S765708 [0,1,1,0,0,0|2,0,0]=4 256 B7R0.11 CCS(=O)(=O)CCCl CDS011744 [0,1,1,0,0,0|2,0,0]=4 257 B7R0.11 CCS(=O)(=O)CCN CBR00923 [0,1,1,0,0,0|2,0,0]=4 258 B7R0.11 CCS(=O)(=O)CCO PH010969 [0,1,1,0,0,0|2,0,0]=4 259 B7R0.4 C#CCOCC(=O)C S38874 [0,1,1,0,0,0|0,0,2]=4 260 B7R0.4 C/C(=C\CCCBr)/Br S877557 [0,1,1,0,0,0|1,0,1]=4 261 B7R0.4 C=C(Br)CCCCBr S881252 [0,1,1,0,0,0|1,0,1]=4 262 B7R0.4 C=CCCOC(=O)C S510343 [0,1,1,0,0,0|0,0,2]=4 263 B7R0.4 CC(=O)NCCCO OTV000276 [0,1,1,0,0,0|1,0,0]=3 264 B7R0.4 CC(=O)OCCCS S786683 [0,1,1,0,0,0|1,0,0]=3 265 B7R0.4 CCC/C=C/C(=O)C CDS001219 [0,1,1,0,0,0|0,0,1]=3 266 B7R0.4 CCC/C=C/C(=O)N PH008310 [0,1,1,0,0,0|1,0,1]=4 267 B7R0.4 CCCCCC(=N)N CBR01197 [0,1,1,0,0,0|2,0,0]=4 268 B7R0.4 CCCCCC(C)Cl CDS000285 [0,1,1,0,0,0|1,0,1]=4 269 B7R0.4 CCCCNC(=O)C CDS013581 [0,1,1,0,0,0|0,0,0]=2 270 B7R0.4 CCCCNC(=S)N S565970 [0,1,1,0,0,0|1,1,0]=4 271 B7R0.4 CCCCSC(=N)N S500534 [0,1,1,0,0,0|2,0,0]=4 272 B7R0.4 CCCCSC(=N)N S557153 [0,1,1,0,0,0|2,0,0]=4 273 B7R0.4 CCCCSC(C)C S570605 [0,1,1,0,0,0|1,0,1]=4 274 B7R0.4 CCCNC[C@@H](C)O PH016360 [0,1,1,0,0,0|0,0,2]=4 275 B7R0.4 CCCSCC(C)C S547131 [0,1,1,0,0,0|1,0,1]=4 276 B7R0.4 CCOCCC(=N)N PH016244 [0,1,1,0,0,0|2,0,0]=4 277 B7R0.4 CCOCCC(=O)O S448745 [0,1,1,0,0,0|1,0,0]=3 278 B7R0.4 CN(C)CCCCN CDS013751 [0,1,1,0,0,0|2,0,0]=4 279 B7R0.4 CNCCCC(=O)O PH006886 [0,1,1,0,0,0|1,0,0]=3 280 B7R0.4 COCCCC(=O)O CDS021485 [0,1,1,0,0,0|1,0,0]=3 281 B7R0.4 COCCCC(C)O S671169 [0,1,1,0,0,0|0,0,2]=4 282 B7R0.4 CSCCCC(=O)O OTV000795 [0,1,1,0,0,0|1,0,0]=3 283 B7R0.4 CSCCOC(=O)C S375721 [0,1,1,0,0,0|1,0,0]=3 284 B7R0.4 N#CCCCC(=O)O CDS007802 [0,1,1,0,0,0|1,0,1]=4 285 B7R0.4 NC(=O)CCCCO S441481 [0,1,1,0,0,0|1,0,0]=3 286 B7R0.4 NC(=O)COCCO S449792 [0,1,1,0,0,0|2,0,0]=4 287 B7R0.4 NCCNCC(=O)O CDS000144 [0,1,1,0,0,0|2,0,0]=4 288 B7R0.4 NCCOCC(=O)O T160229 [0,1,1,0,0,0|2,0,0]=4 289 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,1,1,0,0,0|2,0,0]=4 290 B7R0.6 CC(C)CCC(=N)N CBR00806 [0,1,1,0,0,0|2,0,0]=4 291 B7R0.6 CC(C)CCC(=N)N PH014985 [0,1,1,0,0,0|2,0,0]=4 292 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,1,1,0,0,0|1,0,0]=3 293 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [0,1,1,0,0,0|1,0,1]=4 294 B7R0.6 CC(C)CC[C@@H](C)N S408158 [0,1,1,0,0,0|1,0,1]=4 295 B7R0.6 CC(C)COC(=O)N S362840 [0,1,1,0,0,0|2,0,0]=4 296 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,1,1,0,0,0|2,0,0]=4 297 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,1,1,0,0,0|2,0,0]=4 298 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,1,1,0,0,0|2,0,0]=4 299 B7R0.6 CS(=O)CCS(=O)C PH008108 [0,1,1,0,0,0|2,0,0]=4 300 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,1,1,0,0,0|2,0,0]=4 301 B7R0.8 CCCC[N+](C)(C)C S949825 [0,1,1,0,0,0|2,0,0]=4 302 B7R0.8 CNCCS(=O)(=O)C CDS005459 [0,1,1,0,0,0|2,0,0]=4 303 B7R0.8 CS(=O)(=O)CCCN T160539 [0,1,1,0,0,0|2,0,0]=4 304 B7R0.1 C(=O)NCCCOC S363286 [0,1,1,0,0,0|1,0,0]=3 305 B7R0.1 C/C=C\CCCCO S310700 [0,1,1,0,0,0|1,0,1]=4 306 B7R0.1 C=CCCCCCO S303445 [0,1,1,0,0,0|1,0,0]=3 307 B7R0.1 CCCCCC[Hg]Cl S572519 [0,1,1,0,0,0|1,0,1]=4 308 B7R0.1 CCCCCON=O CDS000385 [0,1,1,0,0,0|1,0,0]=3 309 B7R0.1 CCCCSCCC S367192 [0,1,1,0,0,0|1,0,1]=4 310 B7R0.1 CCCCSCCO S527408 [0,1,1,0,0,0|0,0,2]=4 311 B7R0.1 CCCNCCC#N PH017151 [0,1,1,0,0,0|1,0,1]=4 312 B7R0.1 CCCOCCCN CDS000217 [0,1,1,0,0,0|1,0,1]=4 313 B7R0.1 CCOCCCNN PH019429 [0,1,1,0,0,0|2,0,0]=4 314 B7R0.1 CNCCCCCO PH007838 [0,1,1,0,0,0|0,0,2]=4 315 B7R0.1 COCCCCCO PH003271 [0,1,1,0,0,0|0,0,2]=4 316 B7R0.1 N#CCCCCCN PH014777 [0,1,1,0,0,0|1,0,1]=4 317 B7R1.1 BrCC1CCCC1 CDS005521 [0,1,0,0,1,0|1,0,1]=4 318 B7R1.1 CC=C1CCCC1 S431559 [0,1,0,0,1,0|1,0,0]=3 319 B7R1.1 CNC1CCCC1 CDS004583 [0,1,0,0,1,0|1,0,1]=4 320 B7R1.1 COC1=NCCC1 PH000359 [0,1,0,0,1,0|1,0,1]=4 321 B7R1.1 NCC1CCCC1 SYX00193 [0,1,0,0,1,0|1,0,1]=4 322 B7R1.1 O=CC1CCCO1 CDS005466 [0,1,0,0,1,0|1,0,1]=4 323 B7R1.2 CC1COC(=O)C1 PH007953 [0,1,0,0,1,0|1,0,0]=3 324 B7R1.2 CC1COC(=O)N1 CBR01603 [0,1,0,0,1,0|2,0,0]=4 325 B7R1.2 CC1OC(=O)CS1 PH007278 [0,1,0,0,1,0|2,0,0]=4 326 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,1,0,0,1,0|2,0,0]=4 327 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,1,0,0,1,0|0,0,2]=4 328 B7R1.2 O=C1CC(CO1)O S672874 [0,1,0,0,1,0|1,0,0]=3 329 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,1,0,0,1,0|1,0,0]=3 330 B7R1.4 CC1=C(CCC1)Br T256854 [0,1,0,0,1,0|1,0,1]=4 331 B7R1.4 CC1=CCCC1O T295310 [0,1,0,0,1,0|1,0,1]=4 332 B7R1.4 CC1CCCC1C R289701 [0,1,0,0,1,0|1,0,1]=4 333 B7R1.4 CC1CCCC1O CDS001174 [0,1,0,0,1,0|0,0,2]=4 334 B7R1.4 CN1CCNC1=O CDS006142 [0,1,0,0,1,0|2,0,0]=4 335 B7R1.4 NC1CCOC1=O CDS012715 [0,1,0,0,1,0|1,0,0]=3 336 B7R1.4 NC1CCSC1=O S784036 [0,1,0,0,1,0|1,0,0]=3 337 B7R1.4 NN1CCOC1=O S462624 [0,1,0,0,1,0|2,0,0]=4 338 B7R1.4 N[C@H]1CCNC1=O CDS010107 [0,1,0,0,1,0|1,0,0]=3 339 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,1,0,0,1,0|1,0,0]=3 340 B7R1.4 O[C@@H]1CCC=C1Br T262943 [0,1,0,0,1,0|1,0,1]=4 341 B7R1.14 Br[Se]1(CCCC1)Br S101559 [0,1,0,0,1,0|2,0,0]=4 342 B7R1.14 O=S1(=O)CCNC1 CDS008503 [0,1,0,0,1,0|2,0,0]=4 343 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [0,1,0,0,0,1|0,0,0]=2 344 B9R1.5 O=C1CCCCCC1=O PH003588 [0,1,0,0,0,1|0,0,0]=2 345 B9R1.5 O[C@@H]1CCCCC[C@H]1O S435201 [0,1,0,0,0,1|0,0,2]=4 346 B9R1.48 CC1CN(CCCN1)C CBR00656 [0,1,0,0,0,1|2,0,0]=4 347 B9R1.48 CC1CN(CCCN1)C PH019496 [0,1,0,0,0,1|2,0,0]=4 348 B9R1.49 C=C1CCCC(CC1)C T170666 [0,1,0,0,0,1|1,0,0]=3 349 B9R1.49 CC1CNC(=O)CCN1 CBR01349 [0,1,0,0,0,1|1,0,0]=3 350 B9R1.49 CN1CCCN(CC1)C S347000 [0,1,0,0,0,1|2,0,0]=4 351 B9R1.49 CN1CCNC(=O)CC1 T298867 [0,1,0,0,0,1|1,0,0]=3 352 B9R1.49 ClC1CCCC(CC1)Cl T170011 [0,1,0,0,0,1|1,0,1]=4 353 B9R1.89 C(=O)N1CCCCCC1 S430455 [0,1,0,0,0,1|1,0,0]=3 354 B9R1.89 CCC1CCCNCC1 CBR01788 [0,1,0,0,0,1|1,0,1]=4 355 B9R1.89 CCN1CCCNCC1 CBR02337 [0,1,0,0,0,1|2,0,0]=4 356 B9R1.89 CNC1CCCCCC1 CBR00882 [0,1,0,0,0,1|1,0,1]=4 357 B9R1.89 O=CC1CCCCCC1 PH015086 [0,1,0,0,0,1|0,0,1]=3 358 B9R1.148 CC1(CCCCCC1)O S411949 [0,1,0,0,0,1|0,0,2]=4 359 B9R1.1 CCC1CCC(CC1)N CDS002619 [0,2,0,0,0,0|1,0,1]=4 360 B9R1.1 CCC1CCC(CC1)O S504939 [0,2,0,0,0,0|0,0,2]=4 361 B9R1.1 CCN1CCC(CC1)C S647713 [0,2,0,0,0,0|2,0,0]=4 362 B9R1.1 CCN1CCC(CC1)O CDS021469 [0,2,0,0,0,0|2,0,0]=4 363 B9R1.1 CC[C@H]1CC[C@@H](CC1)O CDS000137 [0,2,0,0,0,0|0,0,2]=4 364 B9R1.1 CN1CCC(CC1)CCl CBR01527 [0,2,0,0,0,0|2,0,0]=4 365 B9R1.1 CN1CCC(CC1)CN ANV00108 [0,2,0,0,0,0|2,0,0]=4 366 B9R1.1 CN1CCC(CC1)CN CDS006144 [0,2,0,0,0,0|2,0,0]=4 367 B9R1.1 COC1CC=C(CC1)C T196010 [0,2,0,0,0,0|1,0,1]=4 368 B9R1.1 COC1CCC(CC1)N CDS024278 [0,2,0,0,0,0|0,0,2]=4 369 B9R1.1 N#CC1CCC(=O)CC1 CDS023626 [0,2,0,0,0,0|0,0,0]=2 370 B9R1.1 O=C1CCC(CC1)CO CDS017814 [0,2,0,0,0,0|0,0,0]=2 371 B9R1.1 OC[C@H]1CC[C@@H](CC1)O T184683 [0,2,0,0,0,0|0,0,2]=4 372 B9R1.1 OC[C@H]1CC[C@H](CC1)O T184624 [0,2,0,0,0,0|0,0,2]=4 373 B9R1.2 C(=O)C1=CC(CCC1)C S895652 [0,2,0,0,0,0|0,0,1]=3 374 B9R1.2 C=CC1CCCC(=O)O1 T220795 [0,2,0,0,0,0|1,0,0]=3 375 B9R1.2 CC1CCCC(C1)CBr CDS021385 [0,2,0,0,0,0|1,0,1]=4 376 B9R1.2 CCC1COCC(=O)N1 CBR01631 [0,2,0,0,0,0|2,0,0]=4 377 B9R1.2 CCN1CCCC(C1)Cl S443654 [0,2,0,0,0,0|2,0,0]=4 378 B9R1.2 CN1CCCC(C1)CBr CBR01438 [0,2,0,0,0,0|2,0,0]=4 379 B9R1.2 COC1=CC(=O)CCC1 T288349 [0,2,0,0,0,0|0,0,2]=4 380 B9R1.6 CC(=O)C1CCCCC1 PH000084 [0,2,0,0,0,0|0,0,1]=3 381 B9R1.6 CC(=O)C1CCCNC1 CBR02306 [0,2,0,0,0,0|1,0,1]=4 382 B9R1.6 CC(N)C1=CCCCC1 CBR01205 [0,2,0,0,0,0|1,0,1]=4 383 B9R1.6 CC(O)C1=CCCCC1 PH015453 [0,2,0,0,0,0|0,0,2]=4 384 B9R1.6 N=C(N)N1CCCCC1 CDS014887 [0,2,0,0,0,0|2,0,0]=4 385 B9R1.6 NC(=C1CCNCC1)N PH019111 [0,2,0,0,0,0|2,0,0]=4 386 B9R1.6 NC(=O)C1CCCCN1 CDS009633 [0,2,0,0,0,0|1,0,1]=4 387 B9R1.6 NC(=O)N1CCNCC1 CDS002866 [0,2,0,0,0,0|2,0,0]=4 388 B9R1.6 O=C(Cl)C1CCOCC1 CDS016614 [0,2,0,0,0,0|1,0,1]=4 389 B9R1.6 O=C(Cl)C1CCOCC1 SYX00374 [0,2,0,0,0,0|1,0,1]=4 390 B9R1.6 O=C(O)C1=COCCC1 CDS022220 [0,2,0,0,0,0|1,0,1]=4 391 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [0,2,0,0,0,0|1,0,1]=4 392 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [0,2,0,0,0,0|1,0,1]=4 393 B9R1.6 OB(O)C1=CCCCC1 CDS004318 [0,2,0,0,0,0|0,0,2]=4 394 B9R1.8 ClCCN1CCCCC1 PH010519 [0,2,0,0,0,0|2,0,0]=4 395 B9R1.8 N#CCN1CCCCC1 S409871 [0,2,0,0,0,0|2,0,0]=4 396 B9R1.8 NCCC1CCCCC1 CDS013643 [0,2,0,0,0,0|1,0,1]=4 397 B9R1.15 CC\1CCCC/C1=N\O PH001354 [0,2,0,0,0,0|0,0,1]=3 398 B9R1.15 CN1CCCCC1CBr CBR01705 [0,2,0,0,0,0|2,0,0]=4 399 B9R1.15 CN1CCCCC1CCl CBR00922 [0,2,0,0,0,0|2,0,0]=4 400 B9R1.15 CN[C@@H]1CCCC[C@H]1O BBO000382 [0,2,0,0,0,0|0,0,2]=4 401 B9R1.15 COC1CCCC=C1Br T261521 [0,2,0,0,0,0|1,0,1]=4 402 B9R1.15 N#CC1=C(CCCC1)Cl T300225 [0,2,0,0,0,0|1,0,1]=4 403 B9R1.15 N#CC1=CCCCC1O PH007699 [0,2,0,0,0,0|1,0,1]=4 404 B9R1.15 N#C[C@@H]1CCCC[C@H]1O PH017201 [0,2,0,0,0,0|0,0,2]=4 405 B9R1.15 NCC1=C(CCCC1)Cl T162965 [0,2,0,0,0,0|1,0,1]=4 406 B9R1.15 NC[C@@H]1CCCC[C@@H]1N BBO000355 [0,2,0,0,0,0|1,0,1]=4 407 B9R1.15 NC[C@@H]1CCCC[C@H]1N BBO000357 [0,2,0,0,0,0|1,0,1]=4 408 B9R1.15 NC[C@H]1CCCC[C@H]1O BBO000725 [0,2,0,0,0,0|0,0,2]=4 409 B9R1.15 NC[C@H]1CCCC[C@H]1O CDS006535 [0,2,0,0,0,0|0,0,2]=4 410 B9R1.118 CCC1(CCCCC1)O S408468 [0,2,0,0,0,0|0,0,2]=4 411 B9R1.118 CC[N+]1(CCCCC1)C S301434 [0,2,0,0,0,0|2,0,0]=4 412 B9R1.10 CN1CCC(CC1)(C)O CDS020686 [0,2,0,0,0,0|2,0,0]=4 413 B9R1.10 NC1CCS(=O)(=O)CC1 CDS015587 [0,2,0,0,0,0|1,0,0]=3 414 B9R1.10 O=C1CCS(=O)(=O)CC1 SYX00405 [0,2,0,0,0,0|1,0,0]=3 415 B9R1.69 CC1CC(CCC1O)O PH007017 [0,2,0,0,0,0|0,0,2]=4 416 B9R1.69 CC1CCC(=O)C(C1)C T295450 [0,2,0,0,0,0|0,0,0]=2 417 B9R1.69 CC1CCC(C(C1)C)O S436828 [0,2,0,0,0,0|0,0,2]=4 418 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [0,2,0,0,0,0|1,0,0]=3 419 B9R1.3 CC1=C(CCCC1=O)Cl S884774 [0,2,0,0,0,0|0,0,2]=4 420 B9R1.3 CC1=C(CCCC1=O)O PH001252 [0,2,0,0,0,0|0,0,2]=4 421 B9R1.3 CC1=CCCC(C1=O)C T297577 [0,2,0,0,0,0|0,0,2]=4 422 B9R1.3 CC1CCCC(=O)C1C CDS023514 [0,2,0,0,0,0|0,0,0]=2 423 B9R1.3 CC1CCCC(C1C)N PH010573 [0,2,0,0,0,0|1,0,1]=4 424 B9R1.3 CC1CCCC(C1N)C PH016106 [0,2,0,0,0,0|1,0,1]=4 425 B9R1.3 CC1NCCN(C1=O)C CBR01897 [0,2,0,0,0,0|2,0,0]=4 426 B9R1.3 CC1NCCN(C1=O)C CDS012281 [0,2,0,0,0,0|2,0,0]=4 427 B9R1.3 O=C1CCCC(=O)C1Br PH009749 [0,2,0,0,0,0|0,0,1]=3 428 B9R1.3 O=C1CCCC(=O)N1Br S525502 [0,2,0,0,0,0|1,0,1]=4 429 B9R1.34 CC1CC(=O)CC(C1)C S419052 [0,2,0,0,0,0|0,0,0]=2 430 B9R1.34 C[C@@H]1C[C@@H](C[C@@H](C1)C)O PH019597 [0,2,0,0,0,0|0,0,2]=4 431 B9R1.66 CC1(CCCC(C1)O)C S480940 [0,2,0,0,0,0|0,0,2]=4 432 B9R1.66 O=C1CS(=O)(=O)CCN1 R299561 [0,2,0,0,0,0|2,0,0]=4 433 B9R1.40 CC1(CCC=CC1=O)C T203114 [0,2,0,0,0,0|0,0,2]=4 434 B9R1.40 CC1(CCCCC1O)O S352799 [0,2,0,0,0,0|0,0,2]=4 435 B9R1.40 CC1(CNCCC1=O)C PHB00252 [0,2,0,0,0,0|1,0,0]=3 436 B9R1.40 CC1CCCCC1(F)F MNO000101 [0,2,0,0,0,0|1,0,1]=4 437 B9R1.40 O=S1(=O)CCCCC1Cl T166502 [0,2,0,0,0,0|1,0,0]=3 438 B7R1.15 CC1NC(=O)C1C T173835 [0,0,1,1,0,0|1,0,0]=3 439 B7R1.15 CC1NC(=O)C1C T173843 [0,0,1,1,0,0|1,0,0]=3 440 B7R1.21 CCCC1(CC1)N CBR00865 [0,0,1,1,0,0|1,0,1]=4 441 B7R1.22 CCC(=O)C1CC1 CDS023679 [0,0,1,1,0,0|0,0,0]=2 442 B7R1.22 CCC(N)C1CC1 CBR01739 [0,0,1,1,0,0|1,0,1]=4 443 B7R1.22 CNC(=O)C1CC1 S261831 [0,0,1,1,0,0|1,0,0]=3 444 B7R1.22 COC(=O)N1CC1 T175501 [0,0,1,1,0,0|2,0,0]=4 445 B7R1.22 NNC(=O)C1CC1 PH010669 [0,0,1,1,0,0|2,0,0]=4 446 B7R1.22 O=C(CBr)C1CC1 TMT00623 [0,0,1,1,0,0|1,0,0]=3 447 B7R1.12 CC1CC1C(=O)N EME00444 [0,0,1,1,0,0|1,0,0]=3 448 B7R1.17 CC1CCS1(=O)=O T172936 [0,0,1,1,0,0|2,0,0]=4 449 B7R1.17 [C@@H]1(CCS1(=O)=O)C T176281 [0,0,1,1,0,0|2,0,0]=4 450 B7R1.18 CC(O)C1CCC1 CDS021460 [0,0,1,1,0,0|0,0,2]=4 451 B7R1.18 NC(=O)C1CCC1 S680745 [0,0,1,1,0,0|1,0,0]=3 452 B7R1.18 NC(=O)C1CNC1 PHB00032 [0,0,1,1,0,0|2,0,0]=4 453 B7R1.18 O=C(O)C1CCN1 CDS008419 [0,0,1,1,0,0|2,0,0]=4 454 B7R1.20 CC(=O)CC1CC1 PH014420 [0,0,1,1,0,0|0,0,0]=2 455 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,0,1,1,0,0|1,0,0]=3 456 B7R2.13 C1OCC2C1O2 PHB00276 [1,0,0,1,0,0|2,0,0]=4 457 B9R2.7 [C@H]12CCC[C@H]1C(=O)N2 T191981 [0,0,0,1,0,1|0,0,0]=2 458 B9R2.20 O=C1C=CC2C1CC2 T178160 [0,0,0,1,0,1|0,0,1]=3 459 B9R2.20 [C@H]12CCC(=O)[C@H]1CC2 T177652 [0,0,0,1,0,1|0,0,0]=2 460 B9R2.68 C1CC2CCC(C1)O2 T173541 [0,0,0,1,0,1|0,0,2]=4 461 B9R2.68 C1CN2CCC(C2)N1 CBR01721 [0,0,0,1,0,1|2,0,0]=4 462 B9R2.68 C1C[C@@H]2CNC[C@H]1O2 CDS019254 [0,0,0,1,0,1|0,0,2]=4 463 B9R2.68 C1C[C@H]2CNC[C@@H]1C2 CBR01679 [0,0,0,1,0,1|1,0,1]=4 464 B9R2.68 [C@@H]12CC[C@@H](O1)CNC2 CDS010649 [0,0,0,1,0,1|0,0,2]=4 465 B9R2.109 O=C1CCCC2C1C2 T179566 [0,0,0,1,0,1|0,0,0]=2 466 B9R2.123 C1(C2C1CCCC2)C T180793 [0,0,0,1,0,1|1,0,1]=4 467 B9R2.19 O=C1CCC2CC1O2 T173428 [0,1,0,1,0,0|0,0,0]=2 468 B9R2.39 C=C1CC2CCC1C2 R229288 [0,1,0,1,0,0|1,0,0]=3 469 B9R2.39 O=C1CC2C=CC1C2 T227005 [0,1,0,1,0,0|0,0,2]=4 470 B9R2.39 [C@@H]12CCN(C1)C[C@H]2O PH007931 [0,1,0,1,0,0|2,0,0]=4 471 B5R1.1 C1=CCNC1 ANV00248 [1,0,0,0,1,0|1,0,1]=4 472 B5R1.1 C1=NNCC1 CDS000117 [1,0,0,0,1,0|2,0,0]=4 473 B5R1.2 O=C1CSC1 SYX00053 [0,0,0,0,2,0|1,0,0]=3 474 B9R1.50 BrC1CCCCCCC1 PH011377 [0,0,0,0,0,2|1,0,1]=4 475 B9R1.50 O=C1C=CCCC=CC1 T182001 [0,0,0,0,0,2|0,0,2]=4 476 B9R1.50 O=C1C=CCCCC=C1 T168912 [0,0,0,0,0,2|0,0,2]=4 477 B9R1.50 O=C1CC=CCC=CC1 T179361 [0,0,0,0,0,2|0,0,2]=4 478 B9R1.50 O=C1CC=CCC=CC1 T181854 [0,0,0,0,0,2|0,0,2]=4 479 B9R1.50 O=C1CC=CCCOC1 T168858 [0,0,0,0,0,2|0,0,1]=3 480 B9R1.50 OC1CCCCCOC1 T168815 [0,0,0,0,0,2|0,0,2]=4