0 B7R0.1 CCCCCCCI 3112189 [0,0,0,0,0,0|1,0,1]=2 1 B7R0.1 CCCCNCCC 1366549 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.1 CCCCNCCO 1868692 [0,0,0,0,0,0|1,0,2]=3 3 B7R0.1 CCCCOCCO 2826077 [0,0,0,0,0,0|1,0,2]=3 4 B7R0.1 COCCOCCCl 2422877 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.1 COCCOCCO 2817276 [0,0,0,0,0,0|2,0,2]=4 6 B7R0.1 NCCCCCCN 22430407 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.1 NCCCCCCN 2826021 [0,0,0,0,0,0|2,0,1]=3 8 B7R0.1 NCCCCCCO 7020210387 [0,0,0,0,0,0|1,0,2]=3 9 B7R0.1 OCCCCCCO 2826079 [0,0,0,0,0,0|1,0,2]=3 10 B7R0.1 OCCCNCCO 2826115 [0,0,0,0,0,0|2,0,2]=4 11 B6R0.6 BrCCCCCBr 3155764 [1,0,0,0,0,0|2,0,0]=3 12 B6R0.6 BrCCSCCBr 11182098 [1,0,0,0,0,0|3,0,0]=4 13 B6R0.6 CCCCCCBr 2833096 [1,0,0,0,0,0|1,0,0]=2 14 B6R0.6 CCCCCCI 3023373 [1,0,0,0,0,0|1,0,0]=2 15 B6R0.6 CCCCCCN 2204682 [1,0,0,0,0,0|1,0,0]=2 16 B6R0.6 CCCCCCO 2825622 [1,0,0,0,0,0|0,0,1]=2 17 B6R0.6 CCCCNCC 1366521 [1,0,0,0,0,0|1,0,1]=3 18 B6R0.6 CCCNCCC 1366522 [1,0,0,0,0,0|1,0,1]=3 19 B6R0.6 CCCOCCO 2816865 [1,0,0,0,0,0|1,0,1]=3 20 B6R0.6 CCOCCCN 1147303 [1,0,0,0,0,0|2,0,0]=3 21 B6R0.6 CCOCOCC 2825652 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.6 COCCCCN 1147290 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.6 COCCN=C=O 1055526 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.6 ClCCNCCCl 1195206 [1,0,0,0,0,0|3,0,0]=4 25 B6R0.6 ClCCOCCCl 2827889 [1,0,0,0,0,0|3,0,0]=4 26 B6R0.6 ICCOCCI 7131948 [1,0,0,0,0,0|3,0,0]=4 27 B6R0.6 NCCCCCO 2816851 [1,0,0,0,0,0|1,0,1]=3 28 B6R0.6 NCCCNC=O 7020420408 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.6 NCCOCCCl 4787342 [1,0,0,0,0,0|3,0,0]=4 30 B6R0.6 NCCOCCO 2825663 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.6 O=CCCCC=O 2825552 [1,0,0,0,0,0|1,0,1]=3 32 B6R0.6 OCCCCCO 2816866 [1,0,0,0,0,0|1,0,1]=3 33 B6R0.6 OCCNCCO 3645288 [1,0,0,0,0,0|2,0,1]=4 34 B6R0.6 OCCOCCF 3354266 [1,0,0,0,0,0|2,0,1]=4 35 B6R0.6 OCCOCCO 2825668 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.6 OCCSCCO 2826190 [1,0,0,0,0,0|2,0,1]=4 37 B8R0.1 CCOC(=O)CNC=O 2817925 [0,1,0,0,0,0|2,0,1]=4 38 B8R0.4 CCCCCCCCN 2826643 [0,1,0,0,0,0|1,0,1]=3 39 B8R0.4 CCCCCCCCO 2826716 [0,1,0,0,0,0|0,0,2]=3 40 B8R0.4 CCCCNCCCC 1366601 [0,1,0,0,0,0|1,0,1]=3 41 B8R0.4 CCCCOCCCN 2826806 [0,1,0,0,0,0|1,0,1]=3 42 B8R0.4 CCOCCOCCO 2827001 [0,1,0,0,0,0|1,0,2]=4 43 B8R0.4 COCCCNCCO 1868574 [0,1,0,0,0,0|1,0,2]=4 44 B8R0.4 COCCNCCOC 2826957 [0,1,0,0,0,0|3,0,0]=4 45 B8R0.7 CC(=O)NCCCCN 1138062 [0,1,0,0,0,0|2,0,0]=3 46 B8R0.7 CC(=O)NCCCCO 1273336 [0,1,0,0,0,0|2,0,0]=3 47 B8R0.7 CC(=O)OCCCCCl 22430491 [0,1,0,0,0,0|2,0,0]=3 48 B8R0.7 CCCCCCC(=O)O 2826683 [0,1,0,0,0,0|0,0,0]=1 49 B8R0.7 CCCCCNC(N)=O 1778785 [0,1,0,0,0,0|1,0,0]=2 50 B8R0.7 CCCNCCC(=O)O 3644512 [0,1,0,0,0,0|1,0,0]=2 51 B8R0.7 COCCOCC(=O)O 2826982 [0,1,0,0,0,0|2,0,0]=3 52 B8R0.7 N#CCCNCC(=O)O 1876210 [0,1,0,0,0,0|2,0,1]=4 53 B8R0.7 NCCCCCC(=O)O 2826759 [0,1,0,0,0,0|1,0,0]=2 54 B8R0.7 NCCCCCC(N)=O 1375201 [0,1,0,0,0,0|1,0,0]=2 55 B8R0.7 O=C(Cl)CCCCCCl 11186413 [0,1,0,0,0,0|1,0,0]=2 56 B8R0.7 O=C(O)CCCCCBr 972804 [0,1,0,0,0,0|1,0,0]=2 57 B8R0.7 O=C([O-])CCCCCCl 22430569 [0,1,0,0,0,0|1,0,0]=2 58 B8R1.2 BrCC1CCCCC1 2848186 [0,0,0,1,0,0|1,0,1]=3 59 B8R1.2 CCC1CCCCN1 2825876 [0,0,0,1,0,0|1,0,1]=3 60 B8R1.2 CNC1CCCCC1 1868986 [0,0,0,1,0,0|2,0,0]=3 61 B8R1.2 N#CC1CCNCC1 1366531 [0,0,0,1,0,0|2,0,1]=4 62 B8R1.2 O=CC1CCCCC1 1366535 [0,0,0,1,0,0|0,0,0]=1 63 B8R1.2 OCC1CCCCC1 2825924 [0,0,0,1,0,0|0,0,2]=3 64 B8R1.2 OCC1CCCNC1 1298066 [0,0,0,1,0,0|1,0,2]=4 65 B8R1.2 OCC1CCNCC1 7020694212 [0,0,0,1,0,0|1,0,2]=4 66 B8R1.2 OCC1CCOCC1 2817140 [0,0,0,1,0,0|1,0,2]=4 67 B8R1.5 CC1CCCCC1=O 2825822 [0,0,0,1,0,0|0,0,0]=1 68 B8R1.5 CC1CCCCC1N 2128363 [0,0,0,1,0,0|1,0,1]=3 69 B8R1.5 O=C1CCCCC1Cl 2826931 [0,0,0,1,0,0|1,0,0]=2 70 B8R1.8 ClCCN1CCCC1 2843707 [0,0,0,1,0,0|2,0,1]=4 71 B8R1.8 OCCC1CCCC1 15075351 [0,0,0,1,0,0|0,0,2]=3 72 B8R1.8 OCCN1CCCC1 1275580 [0,0,0,1,0,0|1,0,2]=4 73 B8R1.8 [NH+]1(CCCl)CCCC1 22430379 [0,0,0,1,0,0|2,0,1]=4 74 B8R1.10 NCCCN1CCC1 5980497 [0,0,0,1,0,0|2,0,1]=4 75 B8R1.11 C=CN1CCCC1=O 2825778 [0,0,0,1,0,0|1,0,2]=4 76 B8R1.11 N#CC1CCCC1=O 12405057 [0,0,0,1,0,0|1,0,1]=3 77 B8R1.11 O=CC1CCOC1=O 3354352 [0,0,0,1,0,0|2,0,1]=4 78 B8R1.22 CC1CCCNCC1 6595001 [0,0,0,1,0,0|2,0,1]=4 79 B8R1.22 O=C1CCCCCC1 22430549 [0,0,0,1,0,0|0,0,0]=1 80 B8R1.22 O=C1CCCCCO1 3585961 [0,0,0,1,0,0|1,0,0]=2 81 B8R1.22 O=C1CCCNCC1 5008389 [0,0,0,1,0,0|1,0,0]=2 82 B8R1.36 C=CCOCC1CO1 6849563 [0,0,0,1,0,0|3,0,0]=4 83 B8R1.36 N#CCCNC1CC1 1876272 [0,0,0,1,0,0|2,0,1]=4 84 B5R0.2 BrCCCCBr 3012932 [2,0,0,0,0,0|2,0,0]=4 85 B5R0.2 C=CCNCC 1868920 [2,0,0,0,0,0|1,0,1]=4 86 B5R0.2 C=CCNCC 6668548 [2,0,0,0,0,0|1,0,1]=4 87 B5R0.2 CCCCCBr 2829189 [2,0,0,0,0,0|1,0,0]=3 88 B5R0.2 CCCCCC 2816646 [2,0,0,0,0,0|0,0,0]=2 89 B5R0.2 CCCCCI 2964723 [2,0,0,0,0,0|1,0,0]=3 90 B5R0.2 CCCCCN 2825386 [2,0,0,0,0,0|1,0,0]=3 91 B5R0.2 CCCCNC 1366508 [2,0,0,0,0,0|1,0,0]=3 92 B5R0.2 CCNCCO 1901622 [2,0,0,0,0,0|1,0,1]=4 93 B5R0.2 COCCCN 1147289 [2,0,0,0,0,0|2,0,0]=4 94 B5R0.2 COCCCO 2422039 [2,0,0,0,0,0|1,0,1]=4 95 B5R0.2 COCCOC 2825428 [2,0,0,0,0,0|2,0,0]=4 96 B5R0.2 NCCCCN 2825405 [2,0,0,0,0,0|2,0,0]=4 97 B5R0.2 OCCCCCl 2825728 [2,0,0,0,0,0|1,0,1]=4 98 B7R0.4 CC(=O)CCCC#N 1287039 [1,1,0,0,0,0|1,0,1]=4 99 B7R0.4 CC(=O)NCCCN 1137947 [1,1,0,0,0,0|2,0,0]=4 100 B7R0.4 CC(=O)NCCCO 1014746 [1,1,0,0,0,0|2,0,0]=4 101 B7R0.4 CC(C)CCCCN 2204705 [1,1,0,0,0,0|1,0,0]=3 102 B7R0.4 CC(C)CCN=C=O 1055560 [1,1,0,0,0,0|1,0,1]=4 103 B7R0.4 CC(C)CCON=O 2817188 [1,1,0,0,0,0|2,0,0]=4 104 B7R0.4 CC(C)OCCCN 1147317 [1,1,0,0,0,0|2,0,0]=4 105 B7R0.4 CCCCNC(N)=O 1778647 [1,1,0,0,0,0|1,0,0]=3 106 B7R0.4 CNCCCC(C)C 2400637 [1,1,0,0,0,0|1,0,1]=4 107 B7R0.4 CSCCCC(=O)O 2122646 [1,1,0,0,0,0|1,0,0]=3 108 B7R0.4 NCCCCC(=O)O 2817193 [1,1,0,0,0,0|1,0,0]=3 109 B7R0.4 NCCSCC(=O)O 2119083 [1,1,0,0,0,0|2,0,0]=4 110 B7R0.4 NOCCCC(=O)O 6850961 [1,1,0,0,0,0|2,0,0]=4 111 B7R0.4 O=C(O)CCCCBr 22430367 [1,1,0,0,0,0|1,0,0]=3 112 B9R0.48 CCOC(=O)CCC(C)=O 2819206 [0,2,0,0,0,0|1,0,1]=4 113 B9R0.2 CCCCCCNC(N)=O 11639148 [0,2,0,0,0,0|0,0,0]=2 114 B9R0.2 CCCNCCCN(C)C 1366733 [0,2,0,0,0,0|2,0,0]=4 115 B9R0.2 N#CCCNCCC(=O)O 1876256 [0,2,0,0,0,0|1,0,1]=4 116 B9R0.45 CCCCCCCCCCl 2832692 [0,2,0,0,0,0|1,0,1]=4 117 B9R0.45 CCCCCNCCCC 1366728 [0,2,0,0,0,0|1,0,1]=4 118 B9R0.45 NCCCCCCCCN 22430526 [0,2,0,0,0,0|1,0,1]=4 119 B9R0.46 CCCCCOC(=O)CBr 4787317 [0,2,0,0,0,0|1,0,0]=3 120 B9R0.46 CCCCCOC(=O)CCl 3585835 [0,2,0,0,0,0|1,0,0]=3 121 B9R0.46 CCOCCOC(=O)CCl 3585834 [0,2,0,0,0,0|2,0,0]=4 122 B9R0.1 COC(=O)CCCC(=O)Cl 1444391 [0,2,0,0,0,0|1,0,1]=4 123 B9R0.1 NCC(=O)CCCC(=O)O 4058019 [0,2,0,0,0,0|1,0,1]=4 124 B9R0.47 CCSCCC(N)C(=O)O 2823553 [0,2,0,0,0,0|1,0,0]=3 125 B9R0.47 NCCCCC(N)C(=O)O 22430438 [0,2,0,0,0,0|1,0,0]=3 126 B9R0.47 NCCCCC(N)C(=O)O 6054633 [0,2,0,0,0,0|1,0,0]=3 127 B9R0.55 O=C(O)CCCCC(=O)O 2828552 [0,2,0,0,0,0|1,0,1]=4 128 B7R1.1 CCC1CCCN1 1972918 [1,0,0,1,0,0|1,0,0]=3 129 B7R1.1 ClCC1CCCO1 2826142 [1,0,0,1,0,0|1,0,1]=4 130 B7R1.1 NCC1CCCC1 1038369 [1,0,0,1,0,0|1,0,0]=3 131 B7R1.1 NCC1CCCO1 2825583 [1,0,0,1,0,0|1,0,1]=4 132 B7R1.1 OCC1CCCO1 2825610 [1,0,0,1,0,0|1,0,1]=4 133 B7R1.3 BrC1CCCCC1 2832703 [1,0,0,1,0,0|1,0,0]=3 134 B7R1.3 CC1CCCCN1 1188004 [1,0,0,1,0,0|1,0,0]=3 135 B7R1.3 CC1CCCNC1 2825545 [1,0,0,1,0,0|1,0,1]=4 136 B7R1.3 CC1CCNCC1 2825543 [1,0,0,1,0,0|1,0,1]=4 137 B7R1.3 CC1CCNCC1 7018704992 [1,0,0,1,0,0|1,0,1]=4 138 B7R1.3 CC1CNCCN1 2825576 [1,0,0,1,0,0|2,0,0]=4 139 B7R1.3 CC1CNCCO1 1145920 [1,0,0,1,0,0|1,0,1]=4 140 B7R1.3 CC1COCCN1 1145918 [1,0,0,1,0,0|2,0,0]=4 141 B7R1.3 NC1CCCCC1 2825544 [1,0,0,1,0,0|1,0,0]=3 142 B7R1.3 O=C1C=CCCC1 2816713 [1,0,0,1,0,0|0,0,2]=4 143 B7R1.3 O=C1CCCCC1 2825514 [1,0,0,1,0,0|0,0,0]=2 144 B7R1.3 O=C1CCCCO1 22430347 [1,0,0,1,0,0|1,0,0]=3 145 B7R1.3 O=C1CCCNC1 4666770 [1,0,0,1,0,0|1,0,0]=3 146 B7R1.3 O=C1CCNCC1 2829687 [1,0,0,1,0,0|1,0,0]=3 147 B7R1.3 O=C1CCNCC1 4434999 [1,0,0,1,0,0|1,0,0]=3 148 B7R1.3 O=C1CCOCC1 2816764 [1,0,0,1,0,0|1,0,0]=3 149 B7R1.3 OC1CCCCC1 2825569 [1,0,0,1,0,0|0,0,1]=3 150 B7R1.3 OC1CCNCC1 2825584 [1,0,0,1,0,0|1,0,1]=4 151 B7R1.3 [NH3+]C1CCCCC1 7010260176 [1,0,0,1,0,0|1,0,0]=3 152 B7R1.4 CN1CCCC1=O 22430498 [1,0,0,1,0,0|1,0,0]=3 153 B7R1.4 NC1CCCC1O 1778567 [1,0,0,1,0,0|1,0,1]=4 154 B7R1.4 NC1CCSC1=O 2829689 [1,0,0,1,0,0|2,0,0]=4 155 B7R1.6 O=C=NC1CCC1 2214385 [1,0,0,1,0,0|1,0,1]=4 156 B7R1.7 OCCNC1CC1 1879019 [1,0,0,1,0,0|1,0,1]=4 157 B7R1.24 C1CCCNCC1 2825542 [1,0,0,1,0,0|1,0,0]=3 158 B7R1.24 C1CCNCNC1 22430574 [1,0,0,1,0,0|2,0,0]=4 159 B9R1.8 ClCCN1CCCCC1 1902086 [0,1,0,1,0,0|1,0,1]=4 160 B9R1.8 N#CCN1CCCCC1 7020688057 [0,1,0,1,0,0|1,0,1]=4 161 B9R1.8 NCCC1CCOCC1 1366593 [0,1,0,1,0,0|1,0,1]=4 162 B9R1.8 O=C=NC1CCCCC1 1051735 [0,1,0,1,0,0|0,0,1]=3 163 B9R1.8 O=C=NC1CCOCC1 1499846 [0,1,0,1,0,0|1,0,1]=4 164 B9R1.8 OCCC1CCCCN1 2826600 [0,1,0,1,0,0|0,0,2]=4 165 B9R1.8 OCCC1CCOCC1 4060201 [0,1,0,1,0,0|0,0,2]=4 166 B9R1.8 S=C=NC1CCCCC1 1055634 [0,1,0,1,0,0|0,1,1]=4 167 B9R1.12 CNCCN1CCCC1 1192664 [0,1,0,1,0,0|2,0,0]=4 168 B9R1.12 CNCCN1CCCC1 3851320 [0,1,0,1,0,0|2,0,0]=4 169 B9R1.12 NCCNC1CCCC1 1206151 [0,1,0,1,0,0|1,0,1]=4 170 B9R1.15 N#CC1COCCC1=O 4060775 [0,1,0,1,0,0|1,0,1]=4 171 B9R1.50 NC1CCCCCCC1 2826453 [0,1,0,1,0,0|1,0,1]=4 172 B9R1.50 O=C1CCCCCCC1 2826341 [0,1,0,1,0,0|0,0,0]=2 173 B9R1.5 N[C@@H]1CSCCNC1=O 15380469 [0,1,0,1,0,0|2,0,0]=4 174 B9R1.5 O=C1NCCCCC1Br 2957226 [0,1,0,1,0,0|1,0,0]=3 175 B9R1.3 CC1C(=O)CCCC1=O 5980484 [0,1,0,1,0,0|0,0,1]=3 176 B9R1.3 O=C1CCCC(=O)C1Br 7216640533 [0,1,0,1,0,0|1,0,1]=4 177 B9R1.6 CC(=O)C1CCNCC1 6300649 [0,1,0,1,0,0|1,0,0]=3 178 B9R1.6 CC(=O)N1CCNCC1 1190260 [0,1,0,1,0,0|2,0,0]=4 179 B9R1.6 NC(=O)C1CCCCC1 1375196 [0,1,0,1,0,0|0,0,0]=2 180 B9R1.6 NC(=O)C1CCNCC1 1375198 [0,1,0,1,0,0|1,0,0]=3 181 B9R1.6 NC(=S)C1CCCCC1 2125373 [0,1,0,1,0,0|0,1,0]=3 182 B9R1.6 O=C(Cl)C1CCCCC1 1051699 [0,1,0,1,0,0|0,0,0]=2 183 B9R1.6 O=C(O)C1CCCCC1 2826488 [0,1,0,1,0,0|0,0,0]=2 184 B9R1.6 O=C(O)C1CCCNC1 2826561 [0,1,0,1,0,0|1,0,0]=3 185 B9R1.6 O=C(O)C1CCNCC1 2826564 [0,1,0,1,0,0|1,0,0]=3 186 B9R1.13 NC(=O)OC1CCCC1 10051491 [0,1,0,1,0,0|1,0,0]=3 187 B9R1.13 O=C(O)CC1OCCO1 6313879 [0,1,0,1,0,0|2,0,0]=4 188 B9R1.41 CC(=O)C1CCOC1=O 2826469 [0,1,0,1,0,0|1,0,1]=4 189 B9R2.39 NC1CC2C=CC1C2 5980864 [0,0,0,2,0,0|2,0,0]=4 190 B9R2.5 O=C1CCCC12CC2 3511773 [0,0,0,2,0,0|0,0,0]=2