0 B8R1.22 CC1=NCCCCN1 S168785 [0,0,0,0,0,0|2,0,0]=2 1 B8R1.22 CC1CCCCCO1 T168866 [0,0,0,0,0,0|2,0,1]=3 2 B8R1.22 O=C1C=CCCC=C1 T167258 [0,0,0,0,0,0|1,0,3]=4 3 B8R1.22 O=C1CCSCCN1 SYX00233 [0,0,0,0,0,0|1,0,0]=1 4 B8R1.22 O=C1CNCCCN1 CDS019453 [0,0,0,0,0,0|1,0,0]=1 5 B8R1.22 O=C1CSCCSC1 CBR01192 [0,0,0,0,0,0|3,0,0]=3 6 B8R1.22 OC1CCCCCO1 S866032 [0,0,0,0,0,0|1,0,2]=3 7 B8R1.22 S=C1NCCCCN1 PH000173 [0,0,0,0,0,0|1,1,0]=2 8 B7R1.24 C1=CCCC=CC1 T178241 [1,0,0,0,0,0|1,0,2]=4 9 B7R1.24 C1CNCCOC1 CDS001609 [1,0,0,0,0,0|1,0,1]=3 10 B7R1.24 C1CNCCSC1 SYX00228 [1,0,0,0,0,0|1,0,1]=3 11 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [0,1,0,0,0,0|0,0,0]=1 12 B9R1.5 O=C1CCCCCC1=O PH003588 [0,1,0,0,0,0|1,0,0]=2 13 B9R1.5 O[C@@H]1CCCCC[C@H]1O S435201 [0,1,0,0,0,0|1,0,2]=4 14 B9R1.48 CC1CN(CCCN1)C CBR00656 [0,1,0,0,0,0|2,0,1]=4 15 B9R1.48 CC1CN(CCCN1)C PH019496 [0,1,0,0,0,0|2,0,1]=4 16 B9R1.49 C=C1CCCC(CC1)C T170666 [0,1,0,0,0,0|2,0,0]=3 17 B9R1.49 CC1CNC(=O)CCN1 CBR01349 [0,1,0,0,0,0|1,0,0]=2 18 B9R1.49 CN1CCNC(=O)CC1 T298867 [0,1,0,0,0,0|1,0,0]=2 19 B9R1.49 ClC1CCCC(CC1)Cl T170011 [0,1,0,0,0,0|2,0,1]=4 20 B9R1.89 C(=O)N1CCCCCC1 S430455 [0,1,0,0,0,0|2,0,0]=3 21 B9R1.89 CNC1CCCCCC1 CBR00882 [0,1,0,0,0,0|2,0,1]=4 22 B9R1.89 O=CC1CCCCCC1 PH015086 [0,1,0,0,0,0|1,0,1]=3 23 B9R1.148 CC1(CCCCCC1)O S411949 [0,1,0,0,0,0|1,0,2]=4 24 B7R0.1 C(=O)NCCCOC S363286 [0,0,1,0,0,0|1,0,0]=2 25 B7R0.1 C/C=C\CCCCO S310700 [0,0,1,0,0,0|2,0,1]=4 26 B7R0.1 C=CCCCCCO S303445 [0,0,1,0,0,0|2,0,0]=3 27 B7R0.1 CCCCCC[Hg]Cl S572519 [0,0,1,0,0,0|3,0,0]=4 28 B7R0.1 CCCCCON=O CDS000385 [0,0,1,0,0,0|2,0,0]=3 29 B7R0.1 CCCOCCCN CDS000217 [0,0,1,0,0,0|2,0,1]=4 30 B7R0.1 CNCCCCCO PH007838 [0,0,1,0,0,0|3,0,0]=4 31 B7R0.1 COCCCCCO PH003271 [0,0,1,0,0,0|3,0,0]=4 32 B7R0.1 COCCOCCN CDS022898 [0,0,1,0,0,0|3,0,0]=4 33 B7R0.1 N#CCCCCCN PH014777 [0,0,1,0,0,0|1,0,1]=3 34 B7R0.1 NCCCNCCO S446831 [0,0,1,0,0,0|1,0,2]=4 35 B7R0.1 NCCNCCCO CDS000635 [0,0,1,0,0,0|1,0,2]=4 36 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,0,1,0,0,0|3,0,0]=4 37 B7R0.3 C(=O)C(=C)CCCC R425885 [0,0,1,0,0,0|3,0,0]=4 38 B7R0.3 C=C(CC)CCCC CDS000215 [0,0,1,0,0,0|2,0,0]=3 39 B7R0.3 CCC#CC(=O)OC T242845 [0,0,1,0,0,0|1,0,2]=4 40 B7R0.3 CCCCC(N)CC CDS021471 [0,0,1,0,0,0|2,0,1]=4 41 B7R0.3 CCCNC(=O)CCl OTV000047 [0,0,1,0,0,0|1,0,0]=2 42 B7R0.3 CCCNC(=S)NC S512176 [0,0,1,0,0,0|1,1,0]=3 43 B7R0.3 CCCN[C@@H](C)CO PH014617 [0,0,1,0,0,0|2,0,1]=4 44 B7R0.3 CCCN[C@H](C)CO PH014618 [0,0,1,0,0,0|2,0,1]=4 45 B7R0.3 CCCOC(=O)CBr PH011324 [0,0,1,0,0,0|2,0,0]=3 46 B7R0.3 CCCOC(=O)CCl S431443 [0,0,1,0,0,0|2,0,0]=3 47 B7R0.3 CCCOC(=O)CN PH019063 [0,0,1,0,0,0|2,0,0]=3 48 B7R0.3 CCCSC(C)CC S570672 [0,0,1,0,0,0|2,0,1]=4 49 B7R0.3 CCOCC(=O)OC EME00071 [0,0,1,0,0,0|2,0,0]=3 50 B7R0.3 CCSCS(=O)CC S697834 [0,0,1,0,0,0|3,0,0]=4 51 B7R0.3 CNC(=O)OCCCl L163082 [0,0,1,0,0,0|2,0,0]=3 52 B7R0.3 CNC(=O)OCCO S392650 [0,0,1,0,0,0|2,0,0]=3 53 B7R0.3 CNCCC(=O)NC CBR01261 [0,0,1,0,0,0|1,0,0]=2 54 B7R0.3 COC(=O)CCC#N S369640 [0,0,1,0,0,0|2,0,1]=4 55 B7R0.3 COCCC(=O)NN CDS018970 [0,0,1,0,0,0|2,0,0]=3 56 B7R0.3 NNC(=O)CCCO CDS001562 [0,0,1,0,0,0|2,0,0]=3 57 B7R0.3 NNC(=O)OCCO S749680 [0,0,1,0,0,0|3,0,0]=4 58 B7R0.4 C/C(=C\CCCBr)/Br S877557 [0,0,1,0,0,0|3,0,0]=4 59 B7R0.4 C=C(Br)CCCCBr S881252 [0,0,1,0,0,0|3,0,0]=4 60 B7R0.4 C=CCCOC(=O)C S510343 [0,0,1,0,0,0|1,0,2]=4 61 B7R0.4 CC(=O)NCCCO OTV000276 [0,0,1,0,0,0|1,0,0]=2 62 B7R0.4 CC(=O)OCCCS S786683 [0,0,1,0,0,0|2,0,0]=3 63 B7R0.4 CCC/C=C/C(=O)C CDS001219 [0,0,1,0,0,0|1,0,1]=3 64 B7R0.4 CCC/C=C/C(=O)N PH008310 [0,0,1,0,0,0|0,0,2]=3 65 B7R0.4 CCCCCC(=N)N CBR01197 [0,0,1,0,0,0|1,0,0]=2 66 B7R0.4 CCCCCC(C)Cl CDS000285 [0,0,1,0,0,0|2,0,1]=4 67 B7R0.4 CCCCNC(=O)C CDS013581 [0,0,1,0,0,0|0,0,0]=1 68 B7R0.4 CCCCNC(=S)N S565970 [0,0,1,0,0,0|1,1,0]=3 69 B7R0.4 CCCCSC(=N)N S500534 [0,0,1,0,0,0|2,0,0]=3 70 B7R0.4 CCCCSC(=N)N S557153 [0,0,1,0,0,0|2,0,0]=3 71 B7R0.4 CCCCSC(C)C S570605 [0,0,1,0,0,0|2,0,1]=4 72 B7R0.4 CCOCCC(=N)N PH016244 [0,0,1,0,0,0|2,0,0]=3 73 B7R0.4 CCOCCC(=O)O S448745 [0,0,1,0,0,0|2,0,0]=3 74 B7R0.4 CNCCCC(=O)O PH006886 [0,0,1,0,0,0|2,0,0]=3 75 B7R0.4 COCCCC(=O)O CDS021485 [0,0,1,0,0,0|2,0,0]=3 76 B7R0.4 COCCNC(C)C CDS000174 [0,0,1,0,0,0|2,0,1]=4 77 B7R0.4 CSCCCC(=O)O OTV000795 [0,0,1,0,0,0|2,0,0]=3 78 B7R0.4 CSCCOC(=O)C S375721 [0,0,1,0,0,0|2,0,0]=3 79 B7R0.4 N#CCCCC(=O)O CDS007802 [0,0,1,0,0,0|2,0,1]=4 80 B7R0.4 NC(=O)CCCCO S441481 [0,0,1,0,0,0|1,0,0]=2 81 B7R0.4 NC(=O)COCCO S449792 [0,0,1,0,0,0|2,0,0]=3 82 B7R0.4 NCCNCC(=O)O CDS000144 [0,0,1,0,0,0|3,0,0]=4 83 B7R0.4 NCCOCC(=O)O T160229 [0,0,1,0,0,0|3,0,0]=4 84 B7R0.7 CCCC(Cl)CCC S563323 [0,0,1,0,0,0|2,0,1]=4 85 B7R0.7 CCCS(=O)CCC S440973 [0,0,1,0,0,0|2,0,0]=3 86 B7R0.7 CCNC(=O)CC#N OTV000131 [0,0,1,0,0,0|1,0,1]=3 87 B7R0.7 CCOC(=O)CCI T255378 [0,0,1,0,0,0|2,0,0]=3 88 B7R0.7 CCOC(=O)CNC PH000310 [0,0,1,0,0,0|2,0,0]=3 89 B7R0.7 CCOC(=O)CNN CDS009912 [0,0,1,0,0,0|3,0,0]=4 90 B7R0.7 CCOC(=O)NNC PH007943 [0,0,1,0,0,0|2,0,0]=3 91 B7R0.7 CCOC(=O)NOC PH005154 [0,0,1,0,0,0|2,0,0]=3 92 B7R0.7 CCSC(=O)SCC S189634 [0,0,1,0,0,0|2,0,0]=3 93 B9R2.7 [C@H]12CCC[C@H]1C(=O)N2 T191981 [0,0,0,1,0,0|0,0,0]=1 94 B9R2.20 O=C1C=CC2C1CC2 T178160 [0,0,0,1,0,0|1,0,1]=3 95 B9R2.20 [C@H]12CCC(=O)[C@H]1CC2 T177652 [0,0,0,1,0,0|1,0,0]=2 96 B9R2.68 C1CC2CCC(C1)O2 T173541 [0,0,0,1,0,0|1,0,2]=4 97 B9R2.68 C1CN2CCC(C2)N1 CBR01721 [0,0,0,1,0,0|2,0,1]=4 98 B9R2.109 O=C1CCCC2C1C2 T179566 [0,0,0,1,0,0|1,0,0]=2 99 B9R2.123 C1(C2C1CCCC2)C T180793 [0,0,0,1,0,0|2,0,1]=4 100 B7R1.3 BrC1CCSCC1 CBR02203 [0,0,0,0,1,0|2,0,1]=4 101 B7R1.3 CC1=CCCNC1 PHB00292 [0,0,0,0,1,0|2,0,1]=4 102 B7R1.3 CC1=CCNCC1 CBR01822 [0,0,0,0,1,0|2,0,1]=4 103 B7R1.3 CC1=NCCCN1 PH016717 [0,0,0,0,1,0|2,0,0]=3 104 B7R1.3 CC1=NCCCS1 PH000571 [0,0,0,0,1,0|2,0,1]=4 105 B7R1.3 CC1NCCCS1 T149675 [0,0,0,0,1,0|2,0,1]=4 106 B7R1.3 IC1=CCCCC1 PH008510 [0,0,0,0,1,0|1,0,1]=3 107 B7R1.3 NC1CCCCC1 S512877 [0,0,0,0,1,0|1,0,1]=3 108 B7R1.3 NC1CCCCC1 S669822 [0,0,0,0,1,0|1,0,1]=3 109 B7R1.3 NC1CCCCC1 S926507 [0,0,0,0,1,0|1,0,1]=3 110 B7R1.3 NC1CCCOC1 CDS009128 [0,0,0,0,1,0|2,0,1]=4 111 B7R1.3 NC1CCOCC1 CDS006264 [0,0,0,0,1,0|2,0,1]=4 112 B7R1.3 O=C1CCCNC1 CDS006090 [0,0,0,0,1,0|1,0,0]=2 113 B7R1.3 O=C1COCCN1 T160245 [0,0,0,0,1,0|1,0,0]=2 114 B7R1.3 O=C1COCCO1 PH009771 [0,0,0,0,1,0|2,0,0]=3 115 B7R1.3 O=C1CSC=CN1 OTV000696 [0,0,0,0,1,0|1,0,2]=4 116 B7R1.3 O=C1CSCCN1 PH010392 [0,0,0,0,1,0|1,0,0]=2 117 B7R1.3 O=C1NCCCN1 S436712 [0,0,0,0,1,0|1,0,0]=2 118 B7R1.3 O=C1NCCCO1 CBR00063 [0,0,0,0,1,0|1,0,0]=2 119 B7R1.3 O=C1OCCCO1 S939668 [0,0,0,0,1,0|2,0,0]=3 120 B7R1.3 O=S1CCCSC1 S885002 [0,0,0,0,1,0|2,0,0]=3 121 B7R1.3 O=S1CCNCC1 CDS019871 [0,0,0,0,1,0|2,0,0]=3 122 B7R1.3 OC1CCCSC1 S461172 [0,0,0,0,1,0|1,0,2]=4 123 B7R1.3 SC1CCNCC1 PHB00269 [0,0,0,0,1,0|1,1,1]=4 124 B7R1.3 SC1CCOCC1 CDS023754 [0,0,0,0,1,0|1,1,1]=4 125 B9R1.50 BrC1CCCCCCC1 PH011377 [0,0,0,0,0,1|2,0,1]=4 126 B9R1.50 O=C1C=CCCC=CC1 T182001 [0,0,0,0,0,1|1,0,2]=4 127 B9R1.50 O=C1C=CCCCC=C1 T168912 [0,0,0,0,0,1|1,0,2]=4 128 B9R1.50 O=C1CC=CCCOC1 T168858 [0,0,0,0,0,1|1,0,2]=4 129 B9R1.50 OC1CCCCCOC1 T168815 [0,0,0,0,0,1|1,0,2]=4 130 B6R0.6 C=CCSCCC S357391 [1,0,1,0,0,0|2,0,0]=4 131 B6R0.6 CCCCCSC S357952 [1,0,1,0,0,0|1,0,1]=4 132 B6R0.6 CCCCNC=O S550981 [1,0,1,0,0,0|0,0,0]=2 133 B6R0.6 CCCNCCC R580155 [1,0,1,0,0,0|0,0,1]=3 134 B6R0.6 COCCCC=O CDS022820 [1,0,1,0,0,0|1,0,0]=3 135 B6R0.6 COCCNC=O PH007296 [1,0,1,0,0,0|1,0,0]=3 136 B6R0.6 FCCCCCBr CBR02103 [1,0,1,0,0,0|2,0,0]=4 137 B6R0.6 NCCOCCN CDS000024 [1,0,1,0,0,0|2,0,0]=4 138 B6R0.6 NCCSCCO S449539 [1,0,1,0,0,0|1,0,1]=4 139 B6R0.1 CC/C=C(\C)/CC R289574 [1,0,1,0,0,0|1,0,1]=4 140 B6R0.1 CC/C=C(\C)/CC R289582 [1,0,1,0,0,0|1,0,1]=4 141 B6R0.1 CCC(=O)COC CDS024044 [1,0,1,0,0,0|1,0,0]=3 142 B6R0.1 CCC(=O)OCS PH000959 [1,0,1,0,0,0|2,0,0]=4 143 B6R0.1 CCCC(C)NC PH018184 [1,0,1,0,0,0|1,0,1]=4 144 B6R0.1 CCCC(N)CC CBR01120 [1,0,1,0,0,0|1,0,1]=4 145 B6R0.1 CCNC(=O)CBr CBR01984 [1,0,1,0,0,0|1,0,0]=3 146 B6R0.1 CCNC(=O)CCl TMT00299 [1,0,1,0,0,0|1,0,0]=3 147 B6R0.1 CCNC(C)CC CBR00870 [1,0,1,0,0,0|1,0,1]=4 148 B6R0.1 CCOC(=O)NC PH010865 [1,0,1,0,0,0|1,0,0]=3 149 B6R0.1 CCOC(=O)N[O-] S859273 [1,0,1,0,0,0|2,0,0]=4 150 B6R0.1 CCSC(=O)CC CDS001498 [1,0,1,0,0,0|1,0,0]=3 151 B6R0.1 CNCC(=O)NC CBR00235 [1,0,1,0,0,0|1,0,0]=3 152 B6R0.1 CNCC(=O)OC PH006931 [1,0,1,0,0,0|2,0,0]=4 153 B6R0.1 [Li]OC(=O)CCC S813958 [1,0,1,0,0,0|2,0,0]=4 154 B6R0.4 C=CCNC(=O)C EME00415 [1,0,1,0,0,0|0,0,2]=4 155 B6R0.4 CC(=O)NCCCl CDS001220 [1,0,1,0,0,0|1,0,0]=3 156 B6R0.4 CC(=O)OCCS S363049 [1,0,1,0,0,0|2,0,0]=4 157 B6R0.4 CCC#CC(=O)C CDS000006 [1,0,1,0,0,0|0,0,2]=4 158 B6R0.4 CCCC=C(C)C S419117 [1,0,1,0,0,0|1,0,1]=4 159 B6R0.4 CCCCC(=N)N PH017352 [1,0,1,0,0,0|1,0,0]=3 160 B6R0.4 CCCCC(=S)N PH000512 [1,0,1,0,0,0|0,1,0]=3 161 B6R0.4 CCCNC(=N)N L254797 [1,0,1,0,0,0|2,0,0]=4 162 B6R0.4 CCCSC(=O)C CDS000298 [1,0,1,0,0,0|1,0,0]=3 163 B6R0.4 CCNCC(=O)N S877379 [1,0,1,0,0,0|1,0,0]=3 164 B6R0.4 CCNCC(=O)N S986194 [1,0,1,0,0,0|1,0,0]=3 165 B6R0.4 CCSCC(=O)C S614262 [1,0,1,0,0,0|1,0,0]=3 166 B6R0.4 CNCCC(=O)O CDS013939 [1,0,1,0,0,0|2,0,0]=4 167 B6R0.4 COCCC(=N)N CBR01198 [1,0,1,0,0,0|2,0,0]=4 168 B6R0.4 CSCCC(=O)Cl CDS000414 [1,0,1,0,0,0|2,0,0]=4 169 B6R0.4 NC(=O)CCCCl OTV000845 [1,0,1,0,0,0|1,0,0]=3 170 B6R0.4 NC(=O)NCCCl CDS000493 [1,0,1,0,0,0|2,0,0]=4 171 B6R0.4 O=C(O)CCCS CDS004545 [1,0,1,0,0,0|2,0,0]=4 172 B8R0.1 C/C=C\C(O)CCCC S364290 [0,1,1,0,0,0|2,0,0]=4 173 B8R0.4 C(=C/CCCCCO)\C T264652 [0,1,1,0,0,0|2,0,0]=4 174 B8R0.4 C(=O)NCCOCCO S405213 [0,1,1,0,0,0|1,0,0]=3 175 B8R0.4 CCNCCCCCO PH007898 [0,1,1,0,0,0|1,0,1]=4 176 B8R0.4 NCCCOCCCN PH000107 [0,1,1,0,0,0|1,0,1]=4 177 B8R0.6 O=CCCCC(O)C=O PH009970 [0,1,1,0,0,0|1,0,1]=4 178 B8R0.7 C(=O)NCCCN(C)C S360856 [0,1,1,0,0,0|1,0,0]=3 179 B8R0.7 C(=O)OCCCC(=O)C R396036 [0,1,1,0,0,0|1,0,1]=4 180 B8R0.7 CC(=O)NCCCCN CDS021099 [0,1,1,0,0,0|1,0,0]=3 181 B8R0.7 CC(C)CCCCCN CDS001505 [0,1,1,0,0,0|1,0,1]=4 182 B8R0.7 CCCCCOC(=O)Cl CDS000346 [0,1,1,0,0,0|1,0,0]=3 183 B8R0.7 CCCCOCC(=O)O CDS008145 [0,1,1,0,0,0|2,0,0]=4 184 B8R0.7 CCCC[Hg]OC(=O)C S814512 [0,1,1,0,0,0|2,0,0]=4 185 B8R0.7 CCCNCCC(=O)O OTV000481 [0,1,1,0,0,0|2,0,0]=4 186 B8R0.7 CCSCCCC(=O)O PH008798 [0,1,1,0,0,0|2,0,0]=4 187 B8R0.7 CN(C)CCCCCN CDS002923 [0,1,1,0,0,0|2,0,0]=4 188 B8R0.7 COCCCNC(=S)N S649139 [0,1,1,0,0,0|1,1,0]=4 189 B8R0.7 NC(=O)CCCCCBr CDS003086 [0,1,1,0,0,0|1,0,0]=3 190 B8R0.7 NCCCCCC(=O)N CDS015235 [0,1,1,0,0,0|0,0,0]=2 191 B8R0.7 NCCCCNC(=S)S PH008612 [0,1,1,0,0,0|1,1,0]=4 192 B8R0.7 NCCSCCC(=O)O PH011733 [0,1,1,0,0,0|1,0,0]=3 193 B8R0.7 O=C(O)CCNCCO S888699 [0,1,1,0,0,0|2,0,0]=4 194 B8R0.7 O=C(O)CCOCCO CDS021155 [0,1,1,0,0,0|2,0,0]=4 195 B8R0.3 CCCC(O)C(=O)CC PH008572 [0,1,1,0,0,0|1,0,0]=3 196 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [0,1,1,0,0,0|1,0,0]=3 197 B8R0.8 CCCCC(=O)N(C)C S939811 [0,1,1,0,0,0|0,0,0]=2 198 B8R0.8 CN(C)C(=O)CCCN CBR00927 [0,1,1,0,0,0|1,0,0]=3 199 B8R0.8 COCCC(=O)C(C)C CDS024032 [0,1,1,0,0,0|2,0,0]=4 200 B8R0.9 C=C(C)CNC(=O)CCl PH008781 [0,1,1,0,0,0|1,0,1]=4 201 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [0,1,1,0,0,0|1,0,0]=3 202 B8R0.9 CNC(=O)CNC(=O)C S782807 [0,1,1,0,0,0|1,0,1]=4 203 B8R0.19 CCC(C)NC(=O)CCl OTV000953 [0,1,1,0,0,0|1,0,0]=3 204 B8R0.19 CCC(C)NC(=O)NC S724750 [0,1,1,0,0,0|1,0,0]=3 205 B8R0.25 CCCCS(=O)(=O)CC S775738 [0,1,1,0,0,0|2,0,0]=4 206 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,1,1,0,0,0|1,0,1]=4 207 B8R0.5 CCCC(N)CC(=O)O BBO000362 [0,1,1,0,0,0|1,0,0]=3 208 B8R0.5 CCOC(=O)NC(=O)C S357308 [0,1,1,0,0,0|1,0,1]=4 209 B8R0.21 CCCCCS(=O)(=O)O PH018433 [0,1,1,0,0,0|2,0,0]=4 210 B8R0.21 CCCCNS(=O)(=O)N PH009039 [0,1,1,0,0,0|2,0,0]=4 211 B8R0.21 CCCCNS(=O)(=O)O R159344 [0,1,1,0,0,0|2,0,0]=4 212 B8R0.21 CCCCOS(=O)(=O)C CDS014297 [0,1,1,0,0,0|2,0,0]=4 213 B8R0.28 C=C(C)CCOC(=O)C S881171 [0,1,1,0,0,0|1,0,1]=4 214 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [0,1,1,0,0,0|2,0,0]=4 215 B8R0.28 CC(=O)CCCC(=O)N PH008391 [0,1,1,0,0,0|0,0,1]=3 216 B8R0.28 CC(=O)CCCC(C)C CDS000306 [0,1,1,0,0,0|1,0,0]=3 217 B8R0.28 CC(=O)CCCN(C)C PH014778 [0,1,1,0,0,0|2,0,0]=4 218 B8R0.28 CC(=O)CCOC(=O)C PH003361 [0,1,1,0,0,0|1,0,1]=4 219 B8R0.28 CC(=O)CSCC(C)C EME00074 [0,1,1,0,0,0|2,0,0]=4 220 B8R0.28 CC(=O)NCNC(=O)C PH003004 [0,1,1,0,0,0|1,0,1]=4 221 B8R0.28 CC(=O)OCCN(C)C PH011981 [0,1,1,0,0,0|2,0,0]=4 222 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,1,1,0,0,0|1,0,0]=3 223 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,1,1,0,0,0|2,0,0]=4 224 B8R0.28 CC(C)NCCC(=O)N CDS021106 [0,1,1,0,0,0|1,0,0]=3 225 B8R0.28 CC(I)CCSC(=N)N T172898 [0,1,1,0,0,0|2,0,0]=4 226 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [0,1,1,0,0,0|1,0,1]=4 227 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [0,1,1,0,0,0|2,0,0]=4 228 B8R0.22 CCCC(C=O)CCC PH014413 [0,1,1,0,0,0|1,0,1]=4 229 B8R1.2 NCC1=CCCCC1 CBR00863 [0,1,0,0,1,0|1,0,1]=4 230 B8R1.2 NNC1CCCCC1 S859435 [0,1,0,0,1,0|1,0,1]=4 231 B8R1.2 O=CC1CCCCO1 CDS019507 [0,1,0,0,1,0|1,0,1]=4 232 B8R1.2 O=CC1CCNCC1 CDS013816 [0,1,0,0,1,0|1,0,1]=4 233 B8R1.2 O=CC1CCOCC1 CDS020197 [0,1,0,0,1,0|1,0,1]=4 234 B8R1.2 O=CC1CCSCC1 CDS020250 [0,1,0,0,1,0|1,0,1]=4 235 B8R1.2 ON=C1CCSCC1 SYX00364 [0,1,0,0,1,0|1,0,1]=4 236 B8R1.2 SCC1CCCCC1 CDS020661 [0,1,0,0,1,0|0,1,1]=4 237 B8R1.2 SCN1CCCCC1 S302953 [0,1,0,0,1,0|1,1,0]=4 238 B8R1.3 CC1=CCC(CC1)Cl S109576 [0,1,0,0,1,0|1,0,1]=4 239 B8R1.3 CC1=NNC(=O)CC1 R750921 [0,1,0,0,1,0|1,0,1]=4 240 B8R1.3 CC1CCC(CC1)Br CDS001451 [0,1,0,0,1,0|1,0,1]=4 241 B8R1.3 CC1CCC(CC1)N T138053 [0,1,0,0,1,0|1,0,1]=4 242 B8R1.3 CN1CCC(CC1)Cl CDS003957 [0,1,0,0,1,0|2,0,0]=4 243 B8R1.3 CN1CCC(CC1)N CDS000065 [0,1,0,0,1,0|2,0,0]=4 244 B8R1.3 C[C@H]1CC[C@@H](CC1)N CDS019932 [0,1,0,0,1,0|1,0,1]=4 245 B8R1.3 ClC1CCC(CC1)Cl PH011417 [0,1,0,0,1,0|1,0,1]=4 246 B8R1.3 NC1CCC(=O)CC1 CDS009700 [0,1,0,0,1,0|0,0,0]=2 247 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [0,1,0,0,1,0|0,0,0]=2 248 B8R1.3 N[C@H]1CC[C@@H](CC1)O CDS003274 [0,1,0,0,1,0|0,0,2]=4 249 B8R1.3 N[C@H]1CC[C@H](CC1)O CDS019704 [0,1,0,0,1,0|0,0,2]=4 250 B8R1.3 O=C1CCC(CC1)O T292184 [0,1,0,0,1,0|0,0,0]=2 251 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,1,0,0,1,0|0,0,0]=2 252 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,1,0,0,1,0|0,0,2]=4 253 B8R1.4 CC1CC(CCN1)O CDS008819 [0,1,0,0,1,0|1,0,1]=4 254 B8R1.4 CC1CCCC(C1)N CDS007614 [0,1,0,0,1,0|1,0,1]=4 255 B8R1.4 CC1CCCC(C1)S CDS023316 [0,1,0,0,1,0|0,1,1]=4 256 B8R1.4 CN1CCCC(C1)N CDS007772 [0,1,0,0,1,0|2,0,0]=4 257 B8R1.4 N1C(CCCC1C)C S379425 [0,1,0,0,1,0|1,0,1]=4 258 B8R1.4 N1C(CCCC1C)C S379727 [0,1,0,0,1,0|1,0,1]=4 259 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,1,0,0,1,0|0,0,2]=4 260 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,1,0,0,1,0|0,0,0]=2 261 B8R1.4 O=C1CNCC(=O)N1 CDS019497 [0,1,0,0,1,0|1,0,1]=4 262 B8R1.4 O=C1CSCC(=O)N1 R305316 [0,1,0,0,1,0|1,0,1]=4 263 B8R1.4 O=S1CCCS(=O)C1 L165794 [0,1,0,0,1,0|2,0,0]=4 264 B8R1.4 OC1C=C(CCC1)Br T262986 [0,1,0,0,1,0|1,0,1]=4 265 B8R1.5 CC1SCCNC1=O R305707 [0,1,0,0,1,0|1,0,0]=3 266 B8R1.5 FC1=C(CCCC1)Br S896187 [0,1,0,0,1,0|1,0,1]=4 267 B8R1.5 FC1CCCCC1Br CDS002897 [0,1,0,0,1,0|1,0,1]=4 268 B8R1.5 N1CCNC(=O)C1=O S15025 [0,1,0,0,1,0|1,0,1]=4 269 B8R1.5 NC1CCCNC1=O CDS020148 [0,1,0,0,1,0|0,0,0]=2 270 B8R1.5 N[C@@H]1CCCC[C@H]1O CDS003416 [0,1,0,0,1,0|0,0,2]=4 271 B8R1.5 N[C@H]1CCCC[C@@H]1O CDS003415 [0,1,0,0,1,0|0,0,2]=4 272 B8R1.5 N[C@H]1CCCC[C@H]1N R750832 [0,1,0,0,1,0|1,0,1]=4 273 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [0,1,0,0,1,0|0,0,0]=2 274 B8R1.5 O=C1CCOCC1F SYX00096 [0,1,0,0,1,0|1,0,0]=3 275 B8R1.5 OC1CCCC=C1Br T272590 [0,1,0,0,1,0|1,0,1]=4 276 B8R1.5 OC1CCCCC1Br PH007482 [0,1,0,0,1,0|0,0,2]=4 277 B8R1.72 CC1(CCCCN1)C PH019129 [0,1,0,0,1,0|1,0,1]=4 278 B8R1.72 C[N+]1(CCCCC1)C S347310 [0,1,0,0,1,0|2,0,0]=4 279 B8R1.72 C[Si]1(CCCCC1)C S584983 [0,1,0,0,1,0|1,1,0]=4 280 B10R1.7 C=C1CCCCCCC1O T181676 [0,1,0,0,0,1|2,0,0]=4 281 B10R1.7 C=C1CCCCCCC1O T232742 [0,1,0,0,0,1|2,0,0]=4 282 B10R1.7 CC1CCCCCCC1=O S53075 [0,1,0,0,0,1|1,0,0]=3 283 B10R1.71 O=C1CCCCC(=O)CC1 S879320 [0,1,0,0,0,1|1,0,0]=3 284 B10R1.275 CN1CCCC[C@@H](C1=O)N CDS014105 [0,2,0,0,0,0|0,0,0]=2 285 B10R1.275 O=C1C(CCCCC1Br)Br S330213 [0,2,0,0,0,0|1,0,0]=3 286 B10R1.277 CC1CCCC(=O)CC1=O T271306 [0,2,0,0,0,0|1,0,1]=4 287 B10R1.300 O=C1NCCCCC1(Br)Br S871486 [0,2,0,0,0,0|0,0,0]=2 288 B10R1.300 O=C1NCCCCC1(Cl)Cl R429457 [0,2,0,0,0,0|0,0,0]=2 289 B10R1.332 CN1CCC(=O)CCC1=O PH018619 [0,2,0,0,0,0|0,0,1]=3 290 B10R1.162 COC1=NC(CCCC1)C PH007837 [0,2,0,0,0,0|0,0,2]=4 291 B10R1.302 CC1(CC=CC(=O)CC1)C T202908 [0,2,0,0,0,0|1,0,1]=4 292 B10R1.302 C[N+]1(CCNC(=O)CC1)C T281166 [0,2,0,0,0,0|1,0,0]=3 293 B10R1.302 O=C1CCCS(=O)(=O)CC1 T318825 [0,2,0,0,0,0|2,0,0]=4 294 B10R1.348 O=[N+]([O-])C1CCCCCC1 S919098 [0,2,0,0,0,0|1,0,1]=4 295 B10R1.348 OB(O)C1=CCCCCC1 CDS010279 [0,2,0,0,0,0|1,0,1]=4 296 B8R1.8 CCCC1C=CCC1 R289795 [0,0,1,1,0,0|2,0,0]=4 297 B8R1.8 CCNC1CCCC1 CBR00868 [0,0,1,1,0,0|1,0,1]=4 298 B8R1.8 NCCC1CCCC1 CDS008185 [0,0,1,1,0,0|1,0,1]=4 299 B8R1.8 NCCC1CCCC1 T175072 [0,0,1,1,0,0|1,0,1]=4 300 B8R1.11 CCC1CCNC1=O CBR01663 [0,0,1,1,0,0|0,0,0]=2 301 B8R1.11 CN1CCCC1CN CBR00699 [0,0,1,1,0,0|2,0,0]=4 302 B8R1.11 N#CC1CCCC1=O CDS020714 [0,0,1,1,0,0|0,0,2]=4 303 B8R1.11 N[C@H]1CCC[C@H]1CO BBO000401 [0,0,1,1,0,0|0,0,2]=4 304 B8R1.11 O=C1CCCN1CO S362557 [0,0,1,1,0,0|2,0,0]=4 305 B8R1.1 CCC1CNC(=O)C1 CBR00057 [0,0,1,1,0,0|0,0,0]=2 306 B8R1.1 CCC1COC(=O)N1 CBR02121 [0,0,1,1,0,0|1,0,0]=3 307 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [0,0,1,1,0,0|1,0,0]=3 308 B8R1.1 O=C1CC(CN1)CO CDS002555 [0,0,1,1,0,0|1,0,0]=3 309 B8R1.1 O=C1CCC(O1)CCl PH010125 [0,0,1,1,0,0|2,0,0]=4 310 B8R1.38 COC(=O)C1CCC1 S851957 [0,0,1,1,0,0|1,0,0]=3 311 B8R1.38 COC(=O)C1CNC1 CDS005119 [0,0,1,1,0,0|2,0,0]=4 312 B8R1.38 NNC(=O)C1CCC1 CBR00212 [0,0,1,1,0,0|1,0,0]=3 313 B8R1.40 NCC(=O)NC1CC1 CBR00910 [0,0,1,1,0,0|1,0,0]=3 314 B8R1.83 COC(=O)C1CC1C EME00059 [0,0,1,1,0,0|1,0,0]=3 315 B8R1.7 N=C(N)C1CCCO1 PH015042 [0,0,1,1,0,0|2,0,0]=4 316 B8R1.7 NC(=O)C1CCCC1 EME00440 [0,0,1,1,0,0|0,0,0]=2 317 B8R1.7 NC(=O)C1CCCN1 CDS008010 [0,0,1,1,0,0|1,0,0]=3 318 B8R1.7 O=C(O)C1CCNC1 CDS007406 [0,0,1,1,0,0|2,0,0]=4 319 B8R1.19 CC1CCCS1(=O)=O S566659 [0,0,1,1,0,0|2,0,0]=4 320 B8R1.34 NC(=O)OC1CSC1 T163708 [0,0,1,1,0,0|2,0,0]=4 321 B8R1.34 O=C(O)CC1CNC1 PHB00031 [0,0,1,1,0,0|2,0,0]=4 322 B8R1.35 CC(C)NCC1CC1 CBR01259 [0,0,1,1,0,0|1,0,1]=4 323 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [0,0,1,1,0,0|2,0,0]=4 324 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [0,0,1,1,0,0|1,0,0]=3 325 B8R1.37 CCCC(=O)N1CC1 S406996 [0,0,1,1,0,0|0,0,0]=2 326 B8R2.25 C1=CC[C@H]2C[C@H]2C1 T187259 [1,0,0,1,0,0|1,0,0]=3 327 B8R2.34 [C@H]12CC[C@H](C1)NC2 CDS019247 [0,0,0,1,1,0|1,0,1]=4 328 B8R2.38 [C@@H]12CCC([C@@H]1C2)O T227315 [0,0,0,1,1,0|0,0,2]=4 329 B10R2.32 BrC1=C2CCCC2CC1 T219266 [0,0,0,1,0,1|2,0,0]=4 330 B10R2.32 O=C1CCC2N1C=CC2 PH015928 [0,0,0,1,0,1|0,0,1]=3 331 B10R2.32 [C@@H]12CCC[C@@H]1C(=O)CC2 T298077 [0,0,0,1,0,1|1,0,0]=3 332 B10R2.37 [C@@H]12C=CC(=O)CC[C@@H]1C2 T169374 [0,0,0,1,0,1|1,0,0]=3 333 B10R2.37 [C@@H]12CCC(=O)CC[C@@H]1C2 T181390 [0,0,0,1,0,1|1,0,0]=3 334 B10R2.37 [C@H]12C=CC(=C)CC[C@H]1C2 T181889 [0,0,0,1,0,1|2,0,0]=4 335 B10R2.320 O=C1NC2C1CC=CC2 T173991 [0,0,0,1,0,1|0,0,1]=3 336 B10R2.320 O=C1NC2C1CCCC2 T281948 [0,0,0,1,0,1|0,0,0]=2 337 B10R2.408 C1C[C@@H]2CNC[C@H](C1)C2 PH019131 [0,0,0,1,0,1|1,0,1]=4 338 B10R2.61 O=C1CC2CCCC1C2 T289124 [0,1,0,1,0,0|1,0,0]=3 339 B10R2.65 CC12CC1CCCC2=O T180947 [0,1,0,1,0,0|1,0,0]=3 340 B10R2.65 CC1=CCCC2C1(C2)C T180890 [0,1,0,1,0,0|2,0,0]=4 341 B10R2.178 O=C1C=CC2CCC1C2 T188239 [0,1,0,1,0,0|1,0,1]=4 342 B10R2.178 O=C1NCC2CCC1C2 T298905 [0,1,0,1,0,0|0,0,0]=2 343 B10R2.42 O=C1OC(=O)C2C1CC2 T169056 [0,1,0,1,0,0|1,0,1]=4 344 B10R2.42 [C@H]12CC[C@H]1C(=O)OC2=O T181250 [0,1,0,1,0,0|1,0,1]=4 345 B10R2.174 [C@@H]1(CC[C@H]2[C@@H]1C(=C2)C)O T184446 [0,1,0,1,0,0|2,0,0]=4 346 B10R2.174 [C@H]1(CC[C@H]2[C@@H]1C(=C2)C)O T184187 [0,1,0,1,0,0|2,0,0]=4 347 B10R2.30 [C@@H]1(CC[C@H]2[C@@H]1C=C2C)O T184470 [0,1,0,1,0,0|2,0,0]=4 348 B10R2.179 CC12CCCC(=O)C1C2 T179531 [0,1,0,1,0,0|1,0,0]=3 349 B6R1.1 C1COCCN1 S503576 [1,0,0,0,1,0|1,0,0]=3 350 B6R1.1 C1COCCN1 S579327 [1,0,0,0,1,0|1,0,0]=3 351 B6R1.1 C1COCCN1 S683396 [1,0,0,0,1,0|1,0,0]=3 352 B6R1.2 O=C1CC=CC1 CDS003851 [0,0,0,0,2,0|0,0,2]=4 353 B6R1.2 O=C1NCCS1 CDS011623 [0,0,0,0,2,0|1,0,0]=3 354 B10R1.78 O=C1C=CC=CCCCC1 T211648 [0,0,0,0,0,2|1,0,1]=4 355 B10R1.78 O=C1C=CCCCCCC1 L169854 [0,0,0,0,0,2|1,0,0]=3