0 B7R1.4 BrC1=C(Br)CCC1 XJ6354 [0,0,0,0,0,0|3,0,1]=4 1 B7R1.4 C=C1CCOC1=O HL1987 [0,0,0,0,0,0|2,0,2]=4 2 B7R1.4 CC1=C(Br)C=CS1 LT2486 [0,0,0,0,0,0|1,0,3]=4 3 B7R1.4 CC1=C(C)SC=C1 LQ1299 [0,0,0,0,0,0|1,0,3]=4 4 B7R1.4 CC1=C(C)SC=N1 JZ1110 [0,0,0,0,0,0|2,0,2]=4 5 B7R1.4 CC1=C(S)CCO1 LT1786 [0,0,0,0,0,0|0,2,1]=3 6 B7R1.4 CC1=C([Mn])CC=C1 LQ3504 [0,0,0,0,0,0|2,0,2]=4 7 B7R1.4 CC1=CCCC1=O XJ1611 [0,0,0,0,0,0|1,0,1]=2 8 B7R1.4 CC1CCCC1N RT0500 [0,0,0,0,0,0|2,0,1]=3 9 B7R1.4 CC1CCCC1O XJ4791 [0,0,0,0,0,0|1,0,2]=3 10 B7R1.4 CC1CCNC1=O YH49833 [0,0,0,0,0,0|2,0,0]=2 11 B7R1.4 CC1CCOC1=O LQ1890 [0,0,0,0,0,0|2,0,0]=2 12 B7R1.4 CC1OCCC1=O LT1811 [0,0,0,0,0,0|0,1,0]=1 13 B7R1.4 CC1SCCC1=O LT1812 [0,0,0,0,0,0|0,0,0]=0 14 B7R1.4 CN1CCCC1=O RT4374 [0,0,0,0,0,0|2,0,0]=2 15 B7R1.4 CN1CCCC1=O XJ2240 [0,0,0,0,0,0|2,0,0]=2 16 B7R1.4 CN1CCCC1=S LQ3417 [0,0,0,0,0,0|2,1,0]=3 17 B7R1.4 CN1CCNC1=O RT13275 [0,0,0,0,0,0|3,0,0]=3 18 B7R1.4 CN1CCOC1=O LT3023 [0,0,0,0,0,0|3,0,0]=3 19 B7R1.4 CN1SC=CC1=O RT14324 [0,0,0,0,0,0|1,0,2]=3 20 B7R1.4 CN1SC=CC1=O RT4660 [0,0,0,0,0,0|1,0,2]=3 21 B7R1.4 NC1CCCC1O YH93843 [0,0,0,0,0,0|2,0,2]=4 22 B7R1.4 NC1CCNC1=O YH49305 [0,0,0,0,0,0|3,0,0]=3 23 B7R1.4 NC1CCOC1=O LT3746 [0,0,0,0,0,0|3,0,0]=3 24 B7R1.4 NC1CCOC1=O LT3981 [0,0,0,0,0,0|3,0,0]=3 25 B7R1.4 NC1CCSC1=O LT5282 [0,0,0,0,0,0|3,0,0]=3 26 B7R1.4 NC1CONC1=O RT4560 [0,0,0,0,0,0|4,0,0]=4 27 B7R1.4 NN1CCOC1=O RT14817 [0,0,0,0,0,0|4,0,0]=4 28 B7R1.4 N[C@@H]1CCC[C@H]1O LT5725 [0,0,0,0,0,0|2,0,2]=4 29 B7R1.4 N[C@@H]1CCC[C@H]1O RT0409 [0,0,0,0,0,0|2,0,2]=4 30 B7R1.4 N[C@@H]1CCC[C@H]1O YH54046 [0,0,0,0,0,0|2,0,2]=4 31 B7R1.4 N[C@@H]1CCOC1=O LL1835 [0,0,0,0,0,0|3,0,0]=3 32 B7R1.4 N[C@@H]1CONC1=O LT4743 [0,0,0,0,0,0|4,0,0]=4 33 B7R1.4 O=C1OCCC1Br LT3313 [0,0,0,0,0,0|3,0,0]=3 34 B7R1.4 O=C1OCCC1O LT6912 [0,0,0,0,0,0|3,0,0]=3 35 B6R1.2 BrC1CCCC1 LL0590 [1,0,0,0,0,0|2,0,1]=4 36 B6R1.2 CC1=CC=CS1 HL0035 [1,0,0,0,0,0|0,0,3]=4 37 B6R1.2 CC1=CN=CS1 JZ2359 [1,0,0,0,0,0|1,0,2]=4 38 B6R1.2 CC1=NCCC1 XJ1415 [1,0,0,0,0,0|1,0,2]=4 39 B6R1.2 CC1=NCCN1 LL0953 [1,0,0,0,0,0|2,0,1]=4 40 B6R1.2 CC1=NCCO1 XJ1609 [1,0,0,0,0,0|1,1,1]=4 41 B6R1.2 CC1CCCC1 LL0238 [1,0,0,0,0,0|1,0,1]=3 42 B6R1.2 CC1CCCN1 XJ1351 [1,0,0,0,0,0|1,0,1]=3 43 B6R1.2 CC1CCCO1 YH65006 [1,0,0,0,0,0|0,1,1]=3 44 B6R1.2 CC1CCCS1 XJ1945 [1,0,0,0,0,0|0,0,1]=2 45 B6R1.2 CC1CCNC1 YH66261 [1,0,0,0,0,0|2,0,1]=4 46 B6R1.2 CC1N=CCS1 LT2114 [1,0,0,0,0,0|1,0,1]=3 47 B6R1.2 CC1SCCS1 JZ2801 [1,0,0,0,0,0|1,0,0]=2 48 B6R1.2 C[C@@H]1CCCN1 JZ0867 [1,0,0,0,0,0|1,0,1]=3 49 B6R1.2 C[C@H]1CCCN1 HL3677 [1,0,0,0,0,0|1,0,1]=3 50 B6R1.2 C[C@H]1CCNC1 YH66267 [1,0,0,0,0,0|2,0,1]=4 51 B6R1.2 ClC1C=CCC1 LL0239 [1,0,0,0,0,0|2,0,1]=4 52 B6R1.2 ClC1CCCC1 LT4693 [1,0,0,0,0,0|2,0,1]=4 53 B6R1.2 NC1=NCCS1 XJ1926 [1,0,0,0,0,0|2,0,1]=4 54 B6R1.2 NC1CCCC1 LT4694 [1,0,0,0,0,0|2,0,1]=4 55 B6R1.2 NC1CCNC1 LL1803 [1,0,0,0,0,0|2,0,1]=4 56 B6R1.2 NC1CCNC1 YH29002 [1,0,0,0,0,0|2,0,1]=4 57 B6R1.2 N[C@@H]1CCNC1 JZ0225 [1,0,0,0,0,0|2,0,1]=4 58 B6R1.2 N[C@@H]1CCOC1 CJ2199 [1,0,0,0,0,0|1,1,1]=4 59 B6R1.2 N[C@H]1CCNC1 JZ0221 [1,0,0,0,0,0|2,0,1]=4 60 B6R1.2 N[C@H]1CCNC1 LT6128 [1,0,0,0,0,0|2,0,1]=4 61 B6R1.2 N[C@H]1CCOC1 XJ6762 [1,0,0,0,0,0|1,1,1]=4 62 B6R1.2 O=C1C=CCC1 LQ1544 [1,0,0,0,0,0|1,0,1]=3 63 B6R1.2 O=C1C=CCN1 RT14585 [1,0,0,0,0,0|2,0,1]=4 64 B6R1.2 O=C1C=CCO1 XJ0818 [1,0,0,0,0,0|2,0,1]=4 65 B6R1.2 O=C1CCCN1 RT14155 [1,0,0,0,0,0|2,0,0]=3 66 B6R1.2 O=C1CCCO1 YH98377 [1,0,0,0,0,0|2,0,0]=3 67 B6R1.2 O=C1CCCS1 HL0571 [1,0,0,0,0,0|2,0,0]=3 68 B6R1.2 O=C1CCNC1 HL2616 [1,0,0,0,0,0|1,0,0]=2 69 B6R1.2 O=C1CCNC1 YH98366 [1,0,0,0,0,0|1,0,0]=2 70 B6R1.2 O=C1CCOC1 LQ4327 [1,0,0,0,0,0|0,1,0]=2 71 B6R1.2 O=C1CCSC1 JZ1778 [1,0,0,0,0,0|0,0,0]=1 72 B6R1.2 O=C1CO[Pt]O1 LX2640 [1,0,0,0,0,0|2,1,0]=4 73 B6R1.2 O=C1NCCN1 RT14939 [1,0,0,0,0,0|3,0,0]=4 74 B6R1.2 O=C1NCCO1 LT6610 [1,0,0,0,0,0|3,0,0]=4 75 B6R1.2 O=C1NCCS1 XJ2235 [1,0,0,0,0,0|2,0,1]=4 76 B6R1.2 O=C1OCCO1 LL0243 [1,0,0,0,0,0|3,0,0]=4 77 B6R1.2 OC1CCCO1 RT17572 [1,0,0,0,0,0|1,1,1]=4 78 B6R1.2 OC1CCNC1 HL4806 [1,0,0,0,0,0|1,0,2]=4 79 B6R1.2 OC1CCOC1 XJ0812 [1,0,0,0,0,0|0,1,2]=4 80 B6R1.2 O[C@@H]1CCNC1 HL2373 [1,0,0,0,0,0|1,0,2]=4 81 B6R1.2 O[C@@H]1CCNC1 JZ0855 [1,0,0,0,0,0|1,0,2]=4 82 B6R1.2 O[C@@H]1CCOC1 HL4808 [1,0,0,0,0,0|0,1,2]=4 83 B6R1.2 O[C@@H]1CCSC1 LT5798 [1,0,0,0,0,0|0,0,2]=3 84 B6R1.2 O[C@H]1CCNC1 JZ0222 [1,0,0,0,0,0|1,0,2]=4 85 B6R1.2 O[C@H]1CCNC1 XJ6747 [1,0,0,0,0,0|1,0,2]=4 86 B6R1.2 O[C@H]1CCOC1 HL4807 [1,0,0,0,0,0|0,1,2]=4 87 B6R1.2 O[C@H]1CCSC1 LT5717 [1,0,0,0,0,0|0,0,2]=3 88 B6R1.2 SC1CCCC1 LQ1887 [1,0,0,0,0,0|1,1,1]=4 89 B6R1.2 [Fe]C1CCCC1 HL0728 [1,0,0,0,0,0|2,0,1]=4 90 B6R1.2 [Fe]C1CCCC1 XJ1696 [1,0,0,0,0,0|2,0,1]=4 91 B8R1.11 CCC1CCCC1=O XJ2821 [0,1,0,0,0,0|1,0,0]=2 92 B8R1.11 CCN1CCCC1=O YH50862 [0,1,0,0,0,0|2,0,0]=3 93 B8R1.11 N#CC1CCCC1=O JZ2170 [0,1,0,0,0,0|1,0,1]=3 94 B8R1.18 CC1=NN(C)C(=O)C1 HL2323 [0,1,0,0,0,0|2,0,1]=4 95 B8R1.18 CC1CC(=O)OC1=O LT7128 [0,1,0,0,0,0|2,0,1]=4 96 B8R1.18 CC1CC(=O)OC1=O XJ2618 [0,1,0,0,0,0|2,0,1]=4 97 B8R1.18 CC1NC(=O)NC1=O HL4334 [0,1,0,0,0,0|2,0,1]=4 98 B8R1.18 CC1NC(=O)NC1=O LQ1179 [0,1,0,0,0,0|2,0,1]=4 99 B8R1.18 CN1SC(Cl)=CC1=O LQ5351 [0,1,0,0,0,0|1,0,2]=4 100 B8R1.18 CN1SC(Cl)=CC1=O LT3540 [0,1,0,0,0,0|1,0,2]=4 101 B8R1.18 C[C@@H]1NC(=O)NC1=O RT15744 [0,1,0,0,0,0|2,0,1]=4 102 B8R1.18 O=C1NC(=O)C(Br)S1 RT15074 [0,1,0,0,0,0|2,0,1]=4 103 B8R1.18 [C@@H]1(C)NC(=O)OC1=O CJ3145 [0,1,0,0,0,0|2,0,1]=4 104 B8R1.19 CC1(C)CCCC1N RT4727 [0,1,0,0,0,0|2,0,1]=4 105 B8R1.50 CC1=C(O)C(=O)CC1 XJ0127 [0,1,0,0,0,0|2,0,1]=4 106 B8R1.50 CC1CCC(C)C1N RT4729 [0,1,0,0,0,0|2,0,1]=4 107 B8R1.50 CC1CCC(O)C1O XJ4948 [0,1,0,0,0,0|1,0,2]=4 108 B8R1.50 CC1CSC(C)C1=O RT4653 [0,1,0,0,0,0|0,0,0]=1 109 B8R1.50 CN1C(=O)CCC1O RT14805 [0,1,0,0,0,0|2,0,0]=3 110 B8R1.50 O=C1CCC(=O)N1Br LT7360 [0,1,0,0,0,0|3,0,0]=4 111 B8R1.50 O=C1CCC(=O)N1I HL1947 [0,1,0,0,0,0|3,0,0]=4 112 B8R1.50 O=C1CCC(=O)N1O LT7339 [0,1,0,0,0,0|3,0,0]=4 113 B6R0.1 C#CC(C)CCC LQ5005 [0,0,1,0,0,0|2,0,1]=4 114 B6R0.1 C(Cl)CC(=O)OC LT5092 [0,0,1,0,0,0|2,0,0]=3 115 B6R0.1 C=COC(=O)CC XJ0313 [0,0,1,0,0,0|2,0,1]=4 116 B6R0.1 CCC(=O)CSC JZ4808 [0,0,1,0,0,0|2,0,0]=3 117 B6R0.1 CCC(=O)\C=C\Cl RT1219 [0,0,1,0,0,0|1,0,2]=4 118 B6R0.1 CCC(C)CCO HL0061 [0,0,1,0,0,0|1,1,1]=4 119 B6R0.1 CCC(C)CCO LL2797 [0,0,1,0,0,0|1,1,1]=4 120 B6R0.1 CCC(C)CCO LQ4221 [0,0,1,0,0,0|1,1,1]=4 121 B6R0.1 CCCC(=O)CC HL0062 [0,0,1,0,0,0|1,0,0]=2 122 B6R0.1 CCCC(=O)NN JZ2316 [0,0,1,0,0,0|3,0,0]=4 123 B6R0.1 CCCC(=O)OC XJ1144 [0,0,1,0,0,0|2,0,0]=3 124 B6R0.1 CCCC(=O)SC XJ2150 [0,0,1,0,0,0|2,0,0]=3 125 B6R0.1 CCCC(C)C#N YH11272 [0,0,1,0,0,0|2,0,1]=4 126 B6R0.1 CCCC(C)CC HL0060 [0,0,1,0,0,0|2,0,1]=4 127 B6R0.1 CCOC(=O)C=O LQ1498 [0,0,1,0,0,0|1,1,1]=4 128 B6R0.1 CCOC(=O)CBr JZ0369 [0,0,1,0,0,0|3,0,0]=4 129 B6R0.1 CCOC(=O)CN JZ1544 [0,0,1,0,0,0|3,0,0]=4 130 B6R0.1 CCOC(=O)[13CH2]N RT5563 [0,0,1,0,0,0|3,0,0]=4 131 B6R0.1 CCSC(=O)CC LT5718 [0,0,1,0,0,0|2,0,0]=3 132 B6R0.1 CC\C=C(/C)C=O XJ1141 [0,0,1,0,0,0|1,0,1]=3 133 B6R0.1 CNC(=O)CC#N LT5789 [0,0,1,0,0,0|2,0,1]=4 134 B6R0.1 CNCC(=O)OC JZ4592 [0,0,1,0,0,0|3,0,0]=4 135 B6R0.1 COC(=O)CCN LT4189 [0,0,1,0,0,0|2,0,0]=3 136 B6R0.1 COC(=O)CCS JZ2165 [0,0,1,0,0,0|1,0,0]=2 137 B6R0.1 COC(=O)OCCl RT1172 [0,0,1,0,0,0|3,0,0]=4 138 B6R0.1 N[C@H](CS)CCS RT1463 [0,0,1,0,0,0|2,0,1]=4 139 B6R0.1 O=C(CBr)NCO RT1446 [0,0,1,0,0,0|2,1,0]=4 140 B6R0.1 O=C(CCl)NCO HL2402 [0,0,1,0,0,0|2,1,0]=4 141 B6R0.3 C=C(C)C(=O)OC XJ0124 [0,0,1,0,0,0|2,0,1]=4 142 B6R0.3 C=CN(C)C(C)=O JZ2249 [0,0,1,0,0,0|2,0,1]=4 143 B6R0.3 CC(=O)C(=O)CBr YH65550 [0,0,1,0,0,0|1,1,1]=4 144 B6R0.3 CC(=O)C(C)CO HL2533 [0,0,1,0,0,0|2,0,0]=3 145 B6R0.3 CC(=O)\C(C)=C\[O-] RT1132 [0,0,1,0,0,0|2,0,1]=4 146 B6R0.3 CC(=O)\C(C)=N\O LL0011 [0,0,1,0,0,0|2,0,1]=4 147 B6R0.3 CC(C)C(=O)NN XJ2497 [0,0,1,0,0,0|3,0,0]=4 148 B6R0.3 CC(CBr)C(=O)O RT17689 [0,0,1,0,0,0|3,0,0]=4 149 B6R0.3 CC(CN)C(=O)O JZ1399 [0,0,1,0,0,0|3,0,0]=4 150 B6R0.3 CC(CN)C(=O)O RT5016 [0,0,1,0,0,0|3,0,0]=4 151 B6R0.3 CC(CN)C(=O)O YH46231 [0,0,1,0,0,0|3,0,0]=4 152 B6R0.3 CC(CO)C(=O)O RT16856 [0,0,1,0,0,0|3,0,0]=4 153 B6R0.3 CCC(=O)N(C)C XJ1308 [0,0,1,0,0,0|2,0,0]=3 154 B6R0.3 CCC(=O)N(C)C XJ1318 [0,0,1,0,0,0|2,0,0]=3 155 B6R0.3 CCC(C)C(=O)Cl LT2056 [0,0,1,0,0,0|2,0,0]=3 156 B6R0.3 CCC(C)C(=O)[O-] LL2514 [0,0,1,0,0,0|2,0,0]=3 157 B6R0.3 CCC(C)C(C)C LL0990 [0,0,1,0,0,0|2,0,1]=4 158 B6R0.3 CCC(Cl)C(=O)O HL2688 [0,0,1,0,0,0|3,0,0]=4 159 B6R0.3 CCC(Cl)C(N)=O XJ3322 [0,0,1,0,0,0|3,0,0]=4 160 B6R0.3 CCC(N)C(=O)O JZ1396 [0,0,1,0,0,0|3,0,0]=4 161 B6R0.3 CCC(N)C(=O)O JZ1397 [0,0,1,0,0,0|3,0,0]=4 162 B6R0.3 CCC(O)C(=O)[O-] JZ5280 [0,0,1,0,0,0|3,0,0]=4 163 B6R0.3 CCC(O)C(C)C LL0993 [0,0,1,0,0,0|1,0,2]=4 164 B6R0.3 CCC(S)C(C)=O LL1144 [0,0,1,0,0,0|2,0,0]=3 165 B6R0.3 CCN(C)C(=O)Cl RT17546 [0,0,1,0,0,0|3,0,0]=4 166 B6R0.3 CC[C@@H](Br)C(=O)O RT0003 [0,0,1,0,0,0|3,0,0]=4 167 B6R0.3 CC[C@@H](C)C(=O)O RT0213 [0,0,1,0,0,0|2,0,0]=3 168 B6R0.3 CC[C@@H](N)C(=O)O JZ1364 [0,0,1,0,0,0|3,0,0]=4 169 B6R0.3 CC[C@H](N)C(N)=O LQ3256 [0,0,1,0,0,0|3,0,0]=4 170 B6R0.3 CC[C@H](N)C(N)=O LX2937 [0,0,1,0,0,0|3,0,0]=4 171 B6R0.3 CN(C)C(=O)CCl XJ2231 [0,0,1,0,0,0|3,0,0]=4 172 B6R0.3 CNC(=O)N(C)C LQ1298 [0,0,1,0,0,0|3,0,0]=4 173 B6R0.3 COC(=O)C(C)=O LT7441 [0,0,1,0,0,0|1,1,1]=4 174 B6R0.3 COC(=O)C(C)C HL1985 [0,0,1,0,0,0|2,0,0]=3 175 B6R0.3 COC(=O)C(C)S RT19716 [0,0,1,0,0,0|1,0,0]=2 176 B6R0.3 COC(=O)C(Cl)Cl LQ0448 [0,0,1,0,0,0|3,0,0]=4 177 B6R0.3 COC(=O)[C@@H](C)N JZ1659 [0,0,1,0,0,0|2,0,0]=3 178 B6R0.3 COC(=O)[C@@H](C)O RT0506 [0,0,1,0,0,0|1,1,0]=3 179 B6R0.3 CON(C)C(C)=O LL1390 [0,0,1,0,0,0|1,1,0]=3 180 B6R0.3 C\C=C(/C)C(=O)Cl RT17529 [0,0,1,0,0,0|2,0,1]=4 181 B6R0.3 C\C=C(/C)C(=O)O RT0199 [0,0,1,0,0,0|2,0,1]=4 182 B6R0.3 C\C=C(/C)C(C)=O LL0992 [0,0,1,0,0,0|1,0,1]=3 183 B6R0.3 C\C=C(\C)C(=O)O LX1016 [0,0,1,0,0,0|2,0,1]=4 184 B6R0.3 O=C(CCl)C(Cl)Cl HL0548 [0,0,1,0,0,0|3,0,0]=4 185 B6R0.3 [C@@H](C)(N)C(=O)OC JZ1603 [0,0,1,0,0,0|2,0,0]=3 186 B6R0.3 [C@H](N)(CC)C(=O)O LX2077 [0,0,1,0,0,0|3,0,0]=4 187 B6R0.6 C#CCCCCC HL0285 [0,0,1,0,0,0|2,0,1]=4 188 B6R0.6 C=CCCCCCl LQ1525 [0,0,1,0,0,0|3,0,0]=4 189 B6R0.6 C=CCSSCC LT5765 [0,0,1,0,0,0|2,0,0]=3 190 B6R0.6 CCCCCC#N HL0286 [0,0,1,0,0,0|2,0,1]=4 191 B6R0.6 CCCCCCCl HL1956 [0,0,1,0,0,0|2,0,1]=4 192 B6R0.6 CCCCCCI JZ4066 [0,0,1,0,0,0|2,0,1]=4 193 B6R0.6 CCCCCCO XJ0385 [0,0,1,0,0,0|1,0,2]=4 194 B6R0.6 CCCCCCS XJ0387 [0,0,1,0,0,0|1,1,1]=4 195 B6R0.6 CCCCCNC LT5645 [0,0,1,0,0,0|3,0,0]=4 196 B6R0.6 CCCCC[Mg]Cl JZ2964 [0,0,1,0,0,0|3,0,0]=4 197 B6R0.6 CCCCOCC HL0289 [0,0,1,0,0,0|1,1,1]=4 198 B6R0.6 CCCCSCC JZ4067 [0,0,1,0,0,0|1,0,1]=3 199 B6R0.6 CCCSSCC LT5405 [0,0,1,0,0,0|2,0,1]=4 200 B6R0.6 CCC\C=C\C=O LQ3146 [0,0,1,0,0,0|1,0,2]=4 201 B6R0.6 CCNCCC#N RT4893 [0,0,1,0,0,0|2,0,1]=4 202 B6R0.6 CCNCCCN HL4191 [0,0,1,0,0,0|2,0,1]=4 203 B6R0.6 CCOCCC#N LQ3792 [0,0,1,0,0,0|1,1,1]=4 204 B6R0.6 CCOCCC#N LT2930 [0,0,1,0,0,0|1,1,1]=4 205 B6R0.6 CCOCCCCl XJ5236 [0,0,1,0,0,0|1,1,1]=4 206 B6R0.6 CCOCCOC LQ2802 [0,0,1,0,0,0|2,1,0]=4 207 B6R0.6 CCSCSCC RT19812 [0,0,1,0,0,0|2,0,1]=4 208 B6R0.6 O=CCCCC=O LT7833 [0,0,1,0,0,0|2,0,1]=4 209 B6R0.6 O=CCCCC=O YH24624 [0,0,1,0,0,0|2,0,1]=4 210 B6R0.6 O=CCCCCO YH66094 [0,0,1,0,0,0|2,0,0]=3 211 B6R1.4 O=C1CCC1Cl RT13553 [0,0,0,0,1,0|1,0,0]=2 212 B8R1.4 CC1=CC(=O)CCC1 JZ4467 [0,0,0,0,0,1|1,0,1]=3 213 B8R1.4 CC1CCCC(=O)O1 LQ1481 [0,0,0,0,0,1|1,0,0]=2 214 B8R1.4 CC1CCCC(C)C1 HL0097 [0,0,0,0,0,1|2,0,1]=4 215 B8R1.4 CC1CCCC(O)C1 HL0098 [0,0,0,0,0,1|1,0,2]=4 216 B8R1.4 CC1CCNC(=N)C1 LT0381 [0,0,0,0,0,1|3,0,0]=4 217 B8R1.4 C[C@H]1CC(=O)CCO1 YH66361 [0,0,0,0,0,1|0,1,0]=2 218 B8R1.4 C[C@H]1CCC[C@@H](O)C1 LQ4462 [0,0,0,0,0,1|1,0,2]=4 219 B8R1.4 C[C@H]1CCC[C@H](C)N1 XJ1360 [0,0,0,0,0,1|2,0,1]=4 220 B8R1.4 NC1=CC(=O)CCC1 LQ2849 [0,0,0,0,0,1|2,0,1]=4 221 B8R1.4 NC1CCCC(=O)C1 YH35862 [0,0,0,0,0,1|2,0,0]=3 222 B8R1.4 NC1CCNC(=O)C1 JZ2737 [0,0,0,0,0,1|3,0,0]=4 223 B8R1.4 O=C1CC(O)CCN1 HL4116 [0,0,0,0,0,1|3,0,0]=4 224 B8R1.5 C=C1CCCCC1Cl RT11015 [0,0,0,0,0,1|3,0,0]=4 225 B8R1.5 CC1C=CN=NC1=O YH55165 [0,0,0,0,0,1|2,0,1]=4 226 B8R1.5 CC1CCCCC1=O XJ1009 [0,0,0,0,0,1|1,0,0]=2 227 B8R1.5 CC1CCCCC1C XJ1006 [0,0,0,0,0,1|2,0,1]=4 228 B8R1.5 CC1CCCCC1O XJ1008 [0,0,0,0,0,1|1,0,2]=4 229 B8R1.5 CC1CNCCC1=O YH08115 [0,0,0,0,0,1|1,0,0]=2 230 B8R1.5 C[C@@H]1CCCC[C@H]1N YH96335 [0,0,0,0,0,1|2,0,1]=4 231 B8R1.5 NC1CCCNC1=O YH33632 [0,0,0,0,0,1|2,0,0]=3 232 B8R1.5 NN1CCCCC1=O YH54161 [0,0,0,0,0,1|3,0,0]=4 233 B8R1.5 NN1CCCOC1=O RT4104 [0,0,0,0,0,1|3,0,0]=4 234 B8R1.5 O=C1CCCC=C1I YH66603 [0,0,0,0,0,1|2,0,1]=4 235 B8R1.5 O=C1CCCCC1=O XJ1356 [0,0,0,0,0,1|2,0,1]=4 236 B8R1.5 O=C1CCCCC1Br LX2735 [0,0,0,0,0,1|2,0,0]=3 237 B8R1.5 O=C1CCCCC1Cl LQ1480 [0,0,0,0,0,1|2,0,0]=3 238 B8R1.5 O=C1CCCCC1F LQ1350 [0,0,0,0,0,1|2,0,0]=3 239 B8R1.5 O=C1CCNCC1F YH23614 [0,0,0,0,0,1|2,0,0]=3 240 B8R1.5 O=C1CCOCC1O CJ3043 [0,0,0,0,0,1|1,1,0]=3 241 B5R0.1 C(Cl)CC(=O)O CJ2142 [1,0,1,0,0,0|2,0,0]=4 242 B5R0.1 C=C(C)OCC LT1730 [1,0,1,0,0,0|0,1,1]=4 243 B5R0.1 CC(=O)CC#N HL2246 [1,0,1,0,0,0|1,0,1]=4 244 B5R0.1 CC(=O)CC=O XJ1186 [1,0,1,0,0,0|0,1,1]=4 245 B5R0.1 CC(=O)CCS XJ5155 [1,0,1,0,0,0|0,0,0]=2 246 B5R0.1 CCCC(=O)[O-] XJ2982 [1,0,1,0,0,0|2,0,0]=4 247 B5R0.1 CCCC(C)C HL1370 [1,0,1,0,0,0|1,0,1]=4 248 B5R0.1 CCCC(C)C HL4500 [1,0,1,0,0,0|1,0,1]=4 249 B5R0.1 CCCC(N)=O XJ0937 [1,0,1,0,0,0|2,0,0]=4 250 B5R0.1 CCC[C@H](C)O LQ4668 [1,0,1,0,0,0|0,1,1]=4 251 B5R0.1 CCNC(C)=O XJ1192 [1,0,1,0,0,0|1,0,1]=4 252 B5R0.1 CCSC(C)=O HL4138 [1,0,1,0,0,0|0,0,1]=3 253 B5R0.1 CCSC(C)=O XJ1197 [1,0,1,0,0,0|0,0,1]=3 254 B5R0.1 CN(C)CCS LT4952 [1,0,1,0,0,0|2,0,0]=4 255 B5R0.1 CNCC(=O)O JZ4055 [1,0,1,0,0,0|2,0,0]=4 256 B5R0.1 CNCC(=O)O RT0428 [1,0,1,0,0,0|2,0,0]=4 257 B5R0.1 CNCC(=O)[O-] JZ1762 [1,0,1,0,0,0|2,0,0]=4 258 B5R0.1 COCC(C)=O LT7464 [1,0,1,0,0,0|0,1,0]=3 259 B5R0.1 CSCC(=N)N YH65419 [1,0,1,0,0,0|2,0,0]=4 260 B5R0.1 CSCC(=O)O XJ2185 [1,0,1,0,0,0|1,0,0]=3 261 B5R0.1 NC(=O)CCO RT17509 [1,0,1,0,0,0|1,1,0]=4 262 B5R0.1 NCCC(=O)O JZ0318 [1,0,1,0,0,0|2,0,0]=4 263 B5R0.1 O=C(Cl)CCCl JZ0826 [1,0,1,0,0,0|2,0,0]=4 264 B5R0.1 O=C(O)CCBr HL0088 [1,0,1,0,0,0|2,0,0]=4 265 B5R0.1 O=C(O)CCS SY0092 [1,0,1,0,0,0|1,0,0]=3 266 B5R0.1 O=C([O-])CCO RT1268 [1,0,1,0,0,0|1,1,0]=4 267 B5R0.2 C#CCCCC LQ1326 [1,0,1,0,0,0|1,0,1]=4 268 B5R0.2 C=CCCCBr XJ1587 [1,0,1,0,0,0|2,0,0]=4 269 B5R0.2 CCCCC#N LL0427 [1,0,1,0,0,0|1,0,1]=4 270 B5R0.2 CCCCCI HL0274 [1,0,1,0,0,0|1,0,1]=4 271 B5R0.2 CCCCNC LL0434 [1,0,1,0,0,0|2,0,0]=4 272 B5R0.2 CCCCSC HL0277 [1,0,1,0,0,0|1,0,1]=4 273 B5R0.2 CCCC[SnH]=O LQ5214 [1,0,1,0,0,0|1,0,0]=3 274 B5R0.2 CCCN=C=O LL0443 [1,0,1,0,0,0|1,0,1]=4 275 B5R0.2 CCCOC=O LL0440 [1,0,1,0,0,0|1,0,0]=3 276 B5R0.2 CCCSCC LT5403 [1,0,1,0,0,0|0,0,1]=3 277 B5R0.2 CCNCCO LL0439 [1,0,1,0,0,0|1,0,1]=4 278 B5R0.2 CCOCCBr HL0120 [1,0,1,0,0,0|1,1,0]=4 279 B5R0.2 CCOCCCl HL0279 [1,0,1,0,0,0|1,1,0]=4 280 B5R0.2 CCOCCO LL0444 [1,0,1,0,0,0|0,1,1]=4 281 B5R0.2 CC\C=C\CC JZ3712 [1,0,1,0,0,0|1,0,1]=4 282 B5R0.2 COCCC=O YH51649 [1,0,1,0,0,0|0,1,0]=3 283 B5R0.2 CSCCC=O LT3092 [1,0,1,0,0,0|0,0,0]=2 284 B5R0.2 CSCCCN XJ2622 [1,0,1,0,0,0|1,0,1]=4 285 B5R0.2 CSCCCO XJ0883 [1,0,1,0,0,0|0,0,2]=4 286 B5R0.2 C\C=C\CCC XJ2577 [1,0,1,0,0,0|1,0,1]=4 287 B5R0.2 O=CCCC=O YH11511 [1,0,1,0,0,0|1,0,1]=4 288 B5R0.3 C=C(CC)CC XJ1324 [1,0,1,0,0,0|1,0,0]=3 289 B5R0.3 C=CC(C)CC XJ1323 [1,0,1,0,0,0|1,0,0]=3 290 B5R0.3 CCC(=O)NC JZ4434 [1,0,1,0,0,0|1,0,0]=3 291 B5R0.3 CCC(Br)CC XJ1961 [1,0,1,0,0,0|1,0,1]=4 292 B5R0.3 CCC(C)C=O LL0224 [1,0,1,0,0,0|0,0,0]=2 293 B5R0.3 CCC(C)CBr LQ2987 [1,0,1,0,0,0|1,0,1]=4 294 B5R0.3 CCC(C)CBr LQ3410 [1,0,1,0,0,0|1,0,1]=4 295 B5R0.3 CCC(C)CC LL0223 [1,0,1,0,0,0|1,0,1]=4 296 B5R0.3 CCC(C)CCl LQ1182 [1,0,1,0,0,0|1,0,1]=4 297 B5R0.3 CCC(C)CO LL0587 [1,0,1,0,0,0|0,0,2]=4 298 B5R0.3 CCC(C)NC LQ3344 [1,0,1,0,0,0|1,0,1]=4 299 B5R0.3 CCC(N)CC LQ1186 [1,0,1,0,0,0|1,0,1]=4 300 B5R0.3 CCC(S)CS XJ4247 [1,0,1,0,0,0|0,1,1]=4 301 B5R0.3 CCN(C)CC LQ1190 [1,0,1,0,0,0|2,0,0]=4 302 B5R0.3 CCN(C)N=O RT17894 [1,0,1,0,0,0|2,0,0]=4 303 B5R0.3 CCN(O)CC HL2577 [1,0,1,0,0,0|1,0,1]=4 304 B5R0.3 CC[C@@H](C)CO LQ1183 [1,0,1,0,0,0|0,0,2]=4 305 B5R0.3 CC[C@H](C)CBr LL0949 [1,0,1,0,0,0|1,0,1]=4 306 B5R0.3 COC(=O)CN RT5049 [1,0,1,0,0,0|2,0,0]=4 307 B5R0.3 COC(=O)OC LQ1189 [1,0,1,0,0,0|2,0,0]=4 308 B5R0.3 C\C=C(/C)C=O XJ0816 [1,0,1,0,0,0|0,0,2]=4 309 B5R0.3 O=C(CBr)CBr LQ1454 [1,0,1,0,0,0|2,0,0]=4 310 B5R0.3 O=C(CF)CF CJ2432 [1,0,1,0,0,0|2,0,0]=4 311 B5R0.3 O=C(CI)CI RT0766 [1,0,1,0,0,0|2,0,0]=4 312 B5R0.3 O=C(CO)CO LL1029 [1,0,1,0,0,0|1,1,0]=4 313 B5R0.3 O=CC(Br)CBr LT1309 [1,0,1,0,0,0|2,0,0]=4 314 B5R0.3 O=C[C@H](O)CO LT7747 [1,0,1,0,0,0|2,0,0]=4 315 B5R0.5 C=C(C)C(C)=O LQ1438 [1,0,1,0,0,0|0,0,2]=4 316 B5R0.5 C=C(C)C(C)C LQ1068 [1,0,1,0,0,0|1,0,0]=3 317 B5R0.5 CC(=O)C(C)=O RT1203 [1,0,1,0,0,0|0,1,1]=4 318 B5R0.5 CC(=O)C(C)Br LQ1437 [1,0,1,0,0,0|1,0,0]=3 319 B5R0.5 CC(=O)C(C)S LT2609 [1,0,1,0,0,0|0,0,0]=2 320 B5R0.5 CC(=O)C(Cl)Cl HL1927 [1,0,1,0,0,0|2,0,0]=4 321 B5R0.5 CC(=O)N(C)C LT7398 [1,0,1,0,0,0|1,0,0]=3 322 B5R0.5 CC(=S)N(C)C LQ1296 [1,0,1,0,0,0|1,1,0]=4 323 B5R0.5 CC(Br)C(=O)O LQ1147 [1,0,1,0,0,0|2,0,0]=4 324 B5R0.5 CC(C)=C(C)C LQ1069 [1,0,1,0,0,0|1,0,1]=4 325 B5R0.5 CC(C)C(=O)[O-] JZ5651 [1,0,1,0,0,0|1,0,0]=3 326 B5R0.5 CC(C)C(=O)[O-] YH98974 [1,0,1,0,0,0|1,0,0]=3 327 B5R0.5 CC(C)C(C)C XJ0079 [1,0,1,0,0,0|1,0,1]=4 328 B5R0.5 CC(C)C(C)N LQ1148 [1,0,1,0,0,0|1,0,1]=4 329 B5R0.5 CC(C)C(C)O LQ1149 [1,0,1,0,0,0|0,0,2]=4 330 B5R0.5 CC(C)C(C)S HL2141 [1,0,1,0,0,0|0,1,1]=4 331 B5R0.5 CC(C)C(N)=O LQ1071 [1,0,1,0,0,0|1,0,0]=3 332 B5R0.5 CC(C)N(=O)=O XJ0090 [1,0,1,0,0,0|2,0,0]=4 333 B5R0.5 CC(O)C(=O)[O-] HL1943 [1,0,1,0,0,0|1,1,0]=4 334 B5R0.5 CC(O)C(=O)[O-] LT7892 [1,0,1,0,0,0|1,1,0]=4 335 B5R0.5 CC(O)C(=O)[O-] XJ1528 [1,0,1,0,0,0|1,1,0]=4 336 B5R0.5 CC(O)C(C)S LT3134 [1,0,1,0,0,0|0,0,2]=4 337 B5R0.5 CC(S)C(C)S HL2771 [1,0,1,0,0,0|0,1,1]=4 338 B5R0.5 CN(C)C(=O)Cl LT7881 [1,0,1,0,0,0|2,0,0]=4 339 B5R0.5 C[C@@H](Cl)C(=O)O XJ3332 [1,0,1,0,0,0|2,0,0]=4 340 B5R0.5 C[C@H](N)C(=O)O JZ0471 [1,0,1,0,0,0|2,0,0]=4 341 B5R0.5 C[C@H](N)C(N)=O LQ3255 [1,0,1,0,0,0|2,0,0]=4 342 B5R0.5 C[C@H](N)C(N)=O RT5023 [1,0,1,0,0,0|2,0,0]=4 343 B5R0.5 C[C@H](O)C(=O)O XJ1388 [1,0,1,0,0,0|1,1,0]=4 344 B5R0.5 C[C@H](O)C(=O)[O-] HL4794 [1,0,1,0,0,0|1,1,0]=4 345 B5R0.5 [2H]C(=O)N(C)C JZ2134 [1,0,1,0,0,0|2,0,0]=4 346 B5R1.1 C1=CCNC1 LL0398 [2,0,0,0,0,0|1,0,1]=4 347 B5R1.1 C1=CCNC1 YH11319 [2,0,0,0,0,0|1,0,1]=4 348 B5R1.1 C1=COCC1 RT14584 [2,0,0,0,0,0|0,1,1]=4 349 B5R1.1 C1CCCC1 LT4684 [2,0,0,0,0,0|1,0,1]=4 350 B5R1.1 C1CCCC1 LT5516 [2,0,0,0,0,0|1,0,1]=4 351 B5R1.1 C1CCCC1 XJ1692 [2,0,0,0,0,0|1,0,1]=4 352 B5R1.1 C1CCNC1 JZ1776 [2,0,0,0,0,0|1,0,1]=4 353 B5R1.1 C1CCOC1 JZ5471 [2,0,0,0,0,0|0,1,1]=4 354 B5R1.1 C1CCOC1 LL0399 [2,0,0,0,0,0|0,1,1]=4 355 B5R1.1 C1CCOC1 LQ4465 [2,0,0,0,0,0|0,1,1]=4 356 B5R1.1 C1CNCN1 XJ0880 [2,0,0,0,0,0|2,0,0]=4 357 B5R1.1 C1COCN1 RT14144 [2,0,0,0,0,0|1,1,0]=4 358 B7R0.2 CCC(=O)CC(N)=O YH16677 [0,1,1,0,0,0|0,1,1]=4 359 B7R0.2 CCC(=O)OC(C)C JZ4049 [0,1,1,0,0,0|2,0,0]=4 360 B7R0.2 COC(=O)C[C@@H](C)O JZ2426 [0,1,1,0,0,0|1,1,0]=4 361 B7R0.2 COC(=O)C[C@H](C)O LQ5263 [0,1,1,0,0,0|1,1,0]=4 362 B7R0.3 C#CCOC(=O)CC LQ2026 [0,1,1,0,0,0|1,0,1]=4 363 B7R0.3 CCCCC(=O)CC XJ0362 [0,1,1,0,0,0|1,0,0]=3 364 B7R0.3 CCCCC(=O)NC HL3084 [0,1,1,0,0,0|2,0,0]=4 365 B7R0.3 CCCOC(=O)CCl HL2914 [0,1,1,0,0,0|2,0,0]=4 366 B7R0.3 CCCOC(=O)CN LQ3564 [0,1,1,0,0,0|2,0,0]=4 367 B7R0.3 CCOCC(=O)OC RT17745 [0,1,1,0,0,0|2,0,0]=4 368 B7R0.3 CC\C(C)=C\CCBr JZ5314 [0,1,1,0,0,0|2,0,0]=4 369 B7R0.3 COC(=O)CCC=O YH33690 [0,1,1,0,0,0|1,1,0]=4 370 B7R0.3 COC(=O)CCCCl LT5164 [0,1,1,0,0,0|2,0,0]=4 371 B7R0.3 COC(=O)CCCO RT0271 [0,1,1,0,0,0|1,1,0]=4 372 B7R0.3 COC(=O)CCSC LQ3661 [0,1,1,0,0,0|1,0,0]=3 373 B7R0.3 COCCC(=O)OC LQ2522 [0,1,1,0,0,0|1,1,0]=4 374 B7R0.5 CCCC(=O)C(C)=O LQ2544 [0,1,1,0,0,0|1,0,1]=4 375 B7R0.5 CCCC(=O)N(C)C XJ1325 [0,1,1,0,0,0|2,0,0]=4 376 B7R0.5 CCCC(C)C(=O)Cl LQ2858 [0,1,1,0,0,0|1,0,0]=3 377 B7R0.5 CCCC(C)C(=O)O LL0280 [0,1,1,0,0,0|1,0,0]=3 378 B7R0.5 CCC[C@H](C)C(=O)O RT0270 [0,1,1,0,0,0|1,0,0]=3 379 B7R0.5 CCC[C@H](N)C(=O)O LT7574 [0,1,1,0,0,0|2,0,0]=4 380 B7R0.5 CCOC(=O)C(C)Br LL0957 [0,1,1,0,0,0|2,0,0]=4 381 B7R0.5 CCOC(=O)C(C)F LQ5515 [0,1,1,0,0,0|2,0,0]=4 382 B7R0.5 CCOC(=O)C(C)O HL0374 [0,1,1,0,0,0|2,0,0]=4 383 B7R0.5 CCOC(=O)[C@@H](C)N JZ1462 [0,1,1,0,0,0|2,0,0]=4 384 B7R0.5 CCOC(=O)[C@H](C)O RT17626 [0,1,1,0,0,0|2,0,0]=4 385 B7R0.5 CC\C=C(/C)C(=O)O LT5109 [0,1,1,0,0,0|1,0,1]=4 386 B7R0.5 CSCC(C)C(=O)O RT5786 [0,1,1,0,0,0|2,0,0]=4 387 B7R0.7 CCCC(=O)OCCl LQ4784 [0,1,1,0,0,0|2,0,0]=4 388 B7R0.7 CCCS(=O)CCC LQ2622 [0,1,1,0,0,0|2,0,0]=4 389 B7R0.7 CCNC(=O)NCC XJ1156 [0,1,1,0,0,0|2,0,0]=4 390 B7R0.7 CCOC(=O)CC#N LT6197 [0,1,1,0,0,0|1,0,1]=4 391 B7R0.7 CCOC(=O)CC=O YH56003 [0,1,1,0,0,0|0,1,1]=4 392 B7R0.7 CCOC(=O)CCCl XJ1154 [0,1,1,0,0,0|1,0,0]=3 393 B7R0.7 CCOC(=O)CCN LT4188 [0,1,1,0,0,0|1,0,0]=3 394 B7R0.7 CCOC(=O)CCS LQ2910 [0,1,1,0,0,0|0,0,0]=2 395 B7R0.7 CCOC(=O)CNN JZ3067 [0,1,1,0,0,0|2,0,0]=4 396 B7R0.7 CCOC(=O)OCCl RT1170 [0,1,1,0,0,0|2,0,0]=4 397 B7R0.7 O=C(CCBr)CCBr YH33973 [0,1,1,0,0,0|1,0,0]=3 398 B7R0.7 O=C(CCCl)CCCl JZ2373 [0,1,1,0,0,0|1,0,0]=3 399 B7R0.7 [C-]#[N+]CC(=O)OCC XJ2343 [0,1,1,0,0,0|2,0,0]=4 400 B7R0.10 CCC(C)C(=O)OC XJ1392 [0,1,1,0,0,0|2,0,0]=4 401 B7R0.10 CCC(N)C(=O)OC RT5378 [0,1,1,0,0,0|2,0,0]=4 402 B7R0.10 CCC(N)C(=O)OC RT5379 [0,1,1,0,0,0|2,0,0]=4 403 B7R0.10 CC[C@@H](N)C(=O)OC YH90152 [0,1,1,0,0,0|2,0,0]=4 404 B7R0.10 COC(=O)C(Br)CBr JZ4729 [0,1,1,0,0,0|2,0,0]=4 405 B7R0.10 COC(=O)C(Cl)CO LL1708 [0,1,1,0,0,0|1,1,0]=4 406 B7R0.10 COC(=O)C(N)CCl RT5025 [0,1,1,0,0,0|2,0,0]=4 407 B7R0.10 COC(=O)[C@@H](C)CO LT7462 [0,1,1,0,0,0|1,1,0]=4 408 B7R0.10 COC(=O)[C@@H](N)CS JZ0418 [0,1,1,0,0,0|1,0,0]=3 409 B7R0.10 COC(=O)[C@H](N)CO RT5050 [0,1,1,0,0,0|1,1,0]=4 410 B7R0.11 CCS(=O)(=O)CCO HL1909 [0,1,1,0,0,0|1,1,0]=4 411 B7R0.12 CCCN(CC)N=O RT17895 [0,1,1,0,0,0|2,0,0]=4 412 B7R0.12 CCN(CC)CCS LT6528 [0,1,1,0,0,0|2,0,0]=4 413 B7R0.13 CCC(C)(C)C(=O)Cl HL3059 [0,1,1,0,0,0|2,0,0]=4 414 B7R0.13 CCC(C)(N)C(=O)O YH02479 [0,1,1,0,0,0|2,0,0]=4 415 B7R0.13 CCC(C)(O)C(=O)O LT1749 [0,1,1,0,0,0|2,0,0]=4 416 B7R0.13 CC[C@@](C)(N)C(=O)O LX2334 [0,1,1,0,0,0|2,0,0]=4 417 B7R0.13 CC[C@](C)(N)C(=O)O YH09033 [0,1,1,0,0,0|2,0,0]=4 418 B7R0.14 CC(C)(C)C(=O)CBr LQ2921 [0,1,1,0,0,0|2,0,0]=4 419 B7R0.14 CC(C)(C)C(=O)CN LL1502 [0,1,1,0,0,0|2,0,0]=4 420 B7R0.14 CNC(=O)C(C)(C)C LQ3187 [0,1,1,0,0,0|2,0,0]=4 421 B7R0.14 COC(=O)C(C)(C)Br JZ5571 [0,1,1,0,0,0|2,0,0]=4 422 B7R0.14 COC(=O)C(C)(C)C LQ1155 [0,1,1,0,0,0|2,0,0]=4 423 B7R0.14 COC(=O)C(C)(C)F HL1703 [0,1,1,0,0,0|2,0,0]=4 424 B7R0.14 COC(=O)C(C)(C)O LT2108 [0,1,1,0,0,0|1,1,0]=4 425 B7R0.14 COC(=O)C(C)(C)S RT19827 [0,1,1,0,0,0|1,0,0]=3 426 B7R0.15 CCC(CO)C(=O)O RT1245 [0,1,1,0,0,0|2,0,0]=4 427 B7R0.15 CCN(CC)C(C)=O HL0372 [0,1,1,0,0,0|2,0,0]=4 428 B7R0.15 CN[C@@H](CN)C(=O)O RT4912 [0,1,1,0,0,0|2,0,0]=4 429 B7R0.15 COC(OC)C(C)=O LQ3104 [0,1,1,0,0,0|0,1,0]=3 430 B7R0.16 CC(=O)C(C)C(=O)O RT0514 [0,1,1,0,0,0|2,0,0]=4 431 B7R0.16 CC(=O)C(C)C(C)=O LQ1450 [0,1,1,0,0,0|1,0,0]=3 432 B7R0.16 CC(Br)C(=O)C(C)Br LQ1451 [0,1,1,0,0,0|1,0,0]=3 433 B7R0.16 CC(C)C(=O)C(C)C LL0999 [0,1,1,0,0,0|1,0,0]=3 434 B7R0.16 CC(O)C(C)C(=O)O RT0216 [0,1,1,0,0,0|2,0,0]=4 435 B7R0.1 C=CCSSCCC LT3401 [0,1,1,0,0,0|2,0,0]=4 436 B7R0.1 CCCCCN=C=O JZ2397 [0,1,1,0,0,0|1,0,1]=4 437 B7R0.1 CCCCCON=O LQ0831 [0,1,1,0,0,0|2,0,0]=4 438 B7R0.1 C\C=C\CCCCC XJ0407 [0,1,1,0,0,0|2,0,0]=4 439 B7R0.4 C(=O)OCCC(C)C LL0422 [0,1,1,0,0,0|2,0,0]=4 440 B7R0.4 C=CCCCC(C)C JZ3497 [0,1,1,0,0,0|2,0,0]=4 441 B7R0.4 CC(C)CCCC=O RT0513 [0,1,1,0,0,0|1,0,0]=3 442 B7R0.4 CCCCCC(N)=O HL0268 [0,1,1,0,0,0|1,0,0]=3 443 B7R0.4 CCCCOC(C)=O HL1469 [0,1,1,0,0,0|2,0,0]=4 444 B7R0.4 CCCCOC(N)=O LT4346 [0,1,1,0,0,0|2,0,0]=4 445 B7R0.4 CCCCSC(C)=O LQ1519 [0,1,1,0,0,0|2,0,0]=4 446 B7R0.4 CNCCCC(=O)O RT0333 [0,1,1,0,0,0|2,0,0]=4 447 B7R0.4 C\C=C\CCC(=O)[O-] HL0269 [0,1,1,0,0,0|1,0,1]=4 448 B7R0.4 O=C(Cl)CCCCBr HL2752 [0,1,1,0,0,0|2,0,0]=4 449 B7R0.4 O=C(Cl)CCCCCl LT3549 [0,1,1,0,0,0|2,0,0]=4 450 B7R0.4 O=C(O)CCCCBr JZ0370 [0,1,1,0,0,0|2,0,0]=4 451 B7R0.4 O=C([O-])CCCCBr LT3131 [0,1,1,0,0,0|2,0,0]=4 452 B7R0.4 O=C([O-])CCCCO YH65793 [0,1,1,0,0,0|2,0,0]=4 453 B7R1.1 BrCC1CCCO1 JZ4457 [1,1,0,0,0,0|0,1,1]=4 454 B7R1.1 COC1CCCC1 JZ2800 [1,1,0,0,0,0|1,0,1]=4 455 B7R1.1 NCC1CCCN1 YH08114 [1,1,0,0,0,0|1,0,1]=4 456 B7R1.1 O=CC1CCCC1 XJ1419 [1,1,0,0,0,0|1,0,1]=4 457 B7R1.1 OCC1CCCN1 RT14572 [1,1,0,0,0,0|1,0,1]=4 458 B7R1.1 OCC1CCCO1 YH98620 [1,1,0,0,0,0|0,1,1]=4 459 B7R1.1 OC[C@@H]1CCCN1 LT7573 [1,1,0,0,0,0|1,0,1]=4 460 B7R1.1 OC[C@@H]1CCCN1 LT7642 [1,1,0,0,0,0|1,0,1]=4 461 B7R1.2 CC1=CC(=O)CC1 HL2331 [1,1,0,0,0,0|1,0,1]=4 462 B7R1.2 CC1CCC(=O)C1 XJ1883 [1,1,0,0,0,0|1,0,0]=3 463 B7R1.2 CC1CCC(C)O1 HL0575 [1,1,0,0,0,0|0,1,1]=4 464 B7R1.2 CN1CCC(=O)C1 XJ6122 [1,1,0,0,0,0|1,0,0]=3 465 B7R1.2 NC1=CC(=O)CC1 YH51937 [1,1,0,0,0,0|1,0,1]=4 466 B7R1.2 O=C1CC(O)CN1 RT4517 [1,1,0,0,0,0|2,0,0]=4 467 B7R1.2 O=C1CCC(=O)N1 LT7207 [1,1,0,0,0,0|2,0,0]=4 468 B7R1.2 O=C1CCC(=O)O1 JZ0987 [1,1,0,0,0,0|2,0,0]=4 469 B7R1.2 O=C1COC(=O)C1 XJ2822 [1,1,0,0,0,0|0,1,1]=4 470 B7R1.2 O=C1CSC(=S)N1 XJ0586 [1,1,0,0,0,0|1,0,1]=4 471 B7R1.2 O=C1C[C@@H](O)CN1 RT3914 [1,1,0,0,0,0|2,0,0]=4 472 B7R1.2 O=C1C[C@H](O)CN1 M0400303 [1,1,0,0,0,0|2,0,0]=4 473 B7R1.14 CC1(C)CCCO1 HL0572 [1,1,0,0,0,0|0,1,1]=4 474 B7R1.14 CC1(C)OCCO1 JZ2138 [1,1,0,0,0,0|1,1,0]=4 475 B7R1.14 O=S1(=O)CCCC1 JZ0025 [1,1,0,0,0,0|2,0,0]=4 476 B7R1.17 CC1(C)COC1=O RT14112 [0,1,0,0,1,0|1,0,0]=3 477 B9R1.3 CC1CCCC(=O)C1=O XJ2361 [0,1,0,0,0,1|1,0,0]=3 478 B9R1.34 CC1=CC(=O)CC(C)C1 HL0663 [0,1,0,0,0,1|1,0,1]=4 479 B9R1.66 CC1(O)CCOC(=O)C1 HL0327 [0,1,0,0,0,1|2,0,0]=4 480 B9R1.15 CCC1CCCCC1=O XJ2656 [0,1,0,0,0,1|1,0,0]=3 481 B9R1.33 C=CCN1CCCC1=O YH50864 [0,2,0,0,0,0|2,0,0]=4 482 B9R1.41 CC(C)N1CCCC1=O HL2628 [0,2,0,0,0,0|2,0,0]=4 483 B9R1.36 CC1CC(C)(C)CC1=O LQ2692 [0,2,0,0,0,0|1,0,0]=3 484 B7R1.3 O=C1CCCCC1 LQ0425 [0,0,1,1,0,0|1,0,0]=3 485 B7R1.3 O=C1CCCNC1 YH04125 [0,0,1,1,0,0|2,0,0]=4 486 B7R1.3 O=C1CCCNC1 YH10216 [0,0,1,1,0,0|2,0,0]=4 487 B7R1.3 O=C1CCNCC1 YH00798 [0,0,1,1,0,0|1,0,0]=3 488 B7R1.3 O=C1CCOCC1 XJ5024 [0,0,1,1,0,0|0,1,0]=3 489 B7R1.22 O=C(CBr)C1CC1 YH14275 [0,0,1,1,0,0|2,0,0]=4 490 B7R1.18 O=C(Cl)C1CCC1 HL2843 [0,0,1,1,0,0|2,0,0]=4 491 B7R1.18 O=C(O)C1CCC1 LT4667 [0,0,1,1,0,0|2,0,0]=4 492 B7R1.18 O=C(O)C1CCO1 YH90563 [0,0,1,1,0,0|1,1,0]=4 493 B7R1.18 O=C(O)[C@@H]1CCN1 RT5004 [0,0,1,1,0,0|2,0,0]=4 494 B7R1.19 CC(=O)C1(C)CC1 JZ4659 [0,0,1,1,0,0|1,0,0]=3 495 B7R1.19 CC1(C(=O)O)CC1 LT5850 [0,0,1,1,0,0|2,0,0]=4 496 B7R1.24 C1CCCSCC1 RT17551 [0,0,1,1,0,0|1,0,1]=4 497 B9R2.39 O=C1NC2C=CC1C2 RT14571 [0,0,0,1,0,1|1,0,1]=4 498 B5R1.2 BrC1CCC1 LT7156 [1,0,0,0,1,0|1,0,1]=4 499 B5R1.2 O=C1CCC1 LT7155 [1,0,0,0,1,0|0,0,0]=2 500 B5R1.2 O=C1CNC1 LQ4009 [1,0,0,0,1,0|1,0,0]=3 501 B5R1.2 O=C1COC1 LQ3137 [1,0,0,0,1,0|0,1,0]=3 502 B5R1.2 O=C1CSC1 YH65134 [1,0,0,0,1,0|0,0,0]=2 503 B5R1.2 OC1CCC1 JZ2141 [1,0,0,0,1,0|0,0,2]=4 504 B9R1.49 CN1CCCC(=O)CC1 CJ2109 [0,0,0,0,0,2|2,0,0]=4 505 B9R1.5 NC1CCCCNC1=O YH41189 [0,0,0,0,0,2|2,0,0]=4 506 B9R1.5 N[C@H]1CCCCNC1=O JZ0849 [0,0,0,0,0,2|2,0,0]=4