0 B7R0.5 C=C(CCC)C(C)C R289221 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.5 CC(=O)C(Cl)CCO S561894 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.5 CC(=O)N(C)CCN PH019599 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.5 CC(=O)N(C)CCO CBR01454 [0,0,0,0,0,0|3,0,0]=3 4 B7R0.5 CC/C=C(\C)/C(C)C R289558 [0,0,0,0,0,0|2,0,2]=4 5 B7R0.5 CCCC(=C(C)C)C R289469 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.5 CCCC(C)C(C)O S433373 [0,0,0,0,0,0|1,0,3]=4 7 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [0,0,0,0,0,0|3,0,1]=4 8 B7R0.5 CCOC(=O)C(Br)Br PH011431 [0,0,0,0,0,0|3,0,1]=4 9 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,0,0,0,0,0|2,0,1]=3 10 B7R0.5 CCOC(=O)N(C)C PH001938 [0,0,0,0,0,0|3,0,0]=3 11 B7R0.5 CCOC(=O)N(C)N PH007944 [0,0,0,0,0,0|3,0,0]=3 12 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,0,0,0,0,0|3,0,1]=4 13 B7R0.5 CCSC(C)C(=O)O CBR01403 [0,0,0,0,0,0|3,0,1]=4 14 B7R0.5 CN(C)C(=O)CCN CBR00920 [0,0,0,0,0,0|3,0,0]=3 15 B7R0.5 CNCC(=O)N(C)C CDS007544 [0,0,0,0,0,0|3,0,0]=3 16 B7R0.5 CNCC(C)C(=O)O CBR01429 [0,0,0,0,0,0|3,0,1]=4 17 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [0,0,0,0,0,0|3,0,1]=4 18 B7R0.5 COCC(=O)C(C)C CDS024045 [0,0,0,0,0,0|2,0,1]=3 19 B7R0.5 CSCC(=O)N(C)C PH007257 [0,0,0,0,0,0|3,0,0]=3 20 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [0,0,0,0,0,0|3,0,1]=4 21 B7R0.5 NCCC(N)C(=O)O PH018181 [0,0,0,0,0,0|3,0,1]=4 22 B6R0.1 CC/C=C(\C)/CC R289574 [1,0,0,0,0,0|1,0,2]=4 23 B6R0.1 CC/C=C(\C)/CC R289582 [1,0,0,0,0,0|1,0,2]=4 24 B6R0.1 CCC(=O)COC CDS024044 [1,0,0,0,0,0|1,0,1]=3 25 B6R0.1 CCC(=O)OCS PH000959 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.1 CCCC(C)NC PH018184 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.1 CCCC(N)CC CBR01120 [1,0,0,0,0,0|1,0,2]=4 28 B6R0.1 CCNC(=O)CBr CBR01984 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.1 CCNC(=O)CCl TMT00299 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.1 CCOC(=O)NC PH010865 [1,0,0,0,0,0|2,0,0]=3 31 B6R0.1 CCOC(=O)N[O-] S859273 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.1 CCSC(=O)CC CDS001498 [1,0,0,0,0,0|1,0,1]=3 33 B6R0.1 CNCC(=O)NC CBR00235 [1,0,0,0,0,0|2,0,0]=3 34 B6R0.1 CNCC(=O)OC PH006931 [1,0,0,0,0,0|2,0,0]=3 35 B6R0.1 [Li]OC(=O)CCC S813958 [1,0,0,0,0,0|2,0,0]=3 36 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [1,0,0,0,0,0|2,0,1]=4 37 B6R0.3 CC(=O)/C(=C/Cl)/Cl PH011277 [1,0,0,0,0,0|2,0,1]=4 38 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [1,0,0,0,0,0|2,0,1]=4 39 B6R0.3 CCC(C)C(=O)N S799637 [1,0,0,0,0,0|2,0,1]=4 40 B6R0.3 CCC(N)C(=O)N S784044 [1,0,0,0,0,0|2,0,1]=4 41 B6R0.3 CCC(O)C(=O)O CDS000492 [1,0,0,0,0,0|1,0,2]=4 42 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [1,0,0,0,0,0|1,0,2]=4 43 B6R0.3 CN(C)C(=O)CBr CDS023710 [1,0,0,0,0,0|3,0,0]=4 44 B6R0.3 CN(C)C(=O)CO CDS023758 [1,0,0,0,0,0|3,0,0]=4 45 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [1,0,0,0,0,0|2,0,1]=4 46 B6R0.3 COC(=O)C(C)N S378909 [1,0,0,0,0,0|2,0,1]=4 47 B6R0.3 O=C(O)C(=O)O[Cs] S366196 [1,0,0,0,0,0|3,0,0]=4 48 B6R0.4 C=CCNC(=O)C EME00415 [1,0,0,0,0,0|1,0,2]=4 49 B6R0.4 CC(=O)NCCCl CDS001220 [1,0,0,0,0,0|2,0,0]=3 50 B6R0.4 CC(=O)OCCS S363049 [1,0,0,0,0,0|2,0,0]=3 51 B6R0.4 CC/C=C/C(=O)Cl PH009861 [1,0,0,0,0,0|1,0,1]=3 52 B6R0.4 CCC#CC(=O)C CDS000006 [1,0,0,0,0,0|0,0,2]=3 53 B6R0.4 CCCC=C(C)C S419117 [1,0,0,0,0,0|1,0,0]=2 54 B6R0.4 CCCCC(=N)N PH017352 [1,0,0,0,0,0|2,0,1]=4 55 B6R0.4 CCCCC(=S)N PH000512 [1,0,0,0,0,0|1,1,1]=4 56 B6R0.4 CCCNC(=N)N L254797 [1,0,0,0,0,0|3,0,0]=4 57 B6R0.4 CCCSC(=O)C CDS000298 [1,0,0,0,0,0|1,0,0]=2 58 B6R0.4 CCCSC(C)C S570702 [1,0,0,0,0,0|2,0,1]=4 59 B6R0.4 CCNCC(=O)N S877379 [1,0,0,0,0,0|2,0,1]=4 60 B6R0.4 CCNCC(=O)N S986194 [1,0,0,0,0,0|2,0,1]=4 61 B6R0.4 CCSCC(=O)C S614262 [1,0,0,0,0,0|1,0,1]=3 62 B6R0.4 CNCCC(=O)O CDS013939 [1,0,0,0,0,0|2,0,1]=4 63 B6R0.4 CO/N=C/C(=O)O CDS023875 [1,0,0,0,0,0|3,0,0]=4 64 B6R0.4 CSCCC(=O)Cl CDS000414 [1,0,0,0,0,0|2,0,1]=4 65 B6R0.4 NC(=O)CCCCl OTV000845 [1,0,0,0,0,0|2,0,1]=4 66 B6R0.4 NC(=O)NCCCl CDS000493 [1,0,0,0,0,0|3,0,0]=4 67 B6R0.4 O=C(O)CCCS CDS004545 [1,0,0,0,0,0|2,0,1]=4 68 B8R0.2 CCC(Br)C(=O)N(C)C PH009303 [0,1,0,0,0,0|2,0,0]=3 69 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [0,1,0,0,0,0|1,0,0]=2 70 B8R0.2 CCC(C)C(=O)C(C)C S431117 [0,1,0,0,0,0|1,0,1]=3 71 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [0,1,0,0,0,0|2,0,1]=4 72 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [0,1,0,0,0,0|2,0,1]=4 73 B8R0.2 CN(C)C(=O)C(Br)CBr PH006546 [0,1,0,0,0,0|3,0,0]=4 74 B8R0.2 CNC(C)C(=O)N(C)C CDS021081 [0,1,0,0,0,0|3,0,0]=4 75 B8R0.3 C(=C(\C)/C(=O)OC)\CCl T297852 [0,1,0,0,0,0|2,0,1]=4 76 B8R0.3 CCCC(=O)C(Br)CC PH011136 [0,1,0,0,0,0|1,0,1]=3 77 B8R0.3 CCCC(O)C(=O)CC PH008572 [0,1,0,0,0,0|0,0,2]=3 78 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [0,1,0,0,0,0|1,0,1]=3 79 B8R0.3 CCOC(=O)/C(=N/O)/C S942979 [0,1,0,0,0,0|1,0,1]=3 80 B8R0.3 CCOC(=O)C(Cl)CC S918407 [0,1,0,0,0,0|2,0,1]=4 81 B8R0.3 CCOC(=O)C(F)CC S431370 [0,1,0,0,0,0|2,0,1]=4 82 B8R0.3 CCOC(=O)[C@H](N)CO PH015186 [0,1,0,0,0,0|2,0,1]=4 83 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [0,1,0,0,0,0|2,0,0]=3 84 B8R0.8 CCCCC(=O)N(C)C S939811 [0,1,0,0,0,0|2,0,0]=3 85 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [0,1,0,0,0,0|2,0,1]=4 86 B8R0.8 CCCCC(N)C(=O)N CDS003890 [0,1,0,0,0,0|2,0,1]=4 87 B8R0.8 CN(C)C(=O)CCCN CBR00927 [0,1,0,0,0,0|2,0,0]=3 88 B8R0.8 COCCC(=O)C(C)C CDS024032 [0,1,0,0,0,0|1,0,1]=3 89 B8R0.8 CSCCC(O)C(=O)O PH000120 [0,1,0,0,0,0|1,0,2]=4 90 B8R0.8 NCCCC(N)C(=O)O S594881 [0,1,0,0,0,0|2,0,1]=4 91 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [0,1,0,0,0,0|2,0,1]=4 92 B8R0.12 CCCC(C)(C)C(=O)C PH011400 [0,1,0,0,0,0|1,0,1]=3 93 B8R0.12 CCCC(C)(O)C(=O)C PH007070 [0,1,0,0,0,0|0,0,2]=3 94 B8R0.14 CCCC(=O)C(C)(C)C CDS021484 [0,1,0,0,0,0|1,0,1]=3 95 B8R0.14 CCNC(=O)C(C)(C)O S536970 [0,1,0,0,0,0|1,0,2]=4 96 B8R0.15 CC(=C(CO)CCO)C T239984 [0,1,0,0,0,0|2,0,1]=4 97 B8R0.15 CCN(CCO)C(=O)C PH010390 [0,1,0,0,0,0|3,0,0]=4 98 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [0,1,0,0,0,0|2,0,1]=4 99 B8R0.23 CC(=O)CC(=O)C(C)C CBR01575 [0,1,0,0,0,0|1,0,2]=4 100 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,1,0,0,0,0|2,0,1]=4 101 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,1,0,0,0,0|1,0,2]=4 102 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,1,0,0,0,0|2,0,1]=4 103 B8R1.5 CC1SCCNC1=O R305707 [0,0,0,1,0,0|1,1,1]=4 104 B8R1.5 FC1=C(CCCC1)Br S896187 [0,0,0,1,0,0|2,0,0]=3 105 B8R1.5 N1CCNC(=O)C1=O S15025 [0,0,0,1,0,0|2,0,0]=3 106 B8R1.5 NC1CCCNC1=O CDS020148 [0,0,0,1,0,0|2,0,1]=4 107 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [0,0,0,1,0,0|2,0,1]=4 108 B8R1.5 O=C1CCOCC1F SYX00096 [0,0,0,1,0,0|2,0,1]=4 109 B8R1.7 NC(=O)C1CCCC1 EME00440 [0,0,0,1,0,0|2,0,1]=4 110 B8R1.7 NC(=O)C1CCCN1 CDS008010 [0,0,0,1,0,0|2,0,1]=4 111 B8R1.18 CC1CC(C(=O)O1)C S327565 [0,0,0,1,0,0|2,0,1]=4 112 B8R1.37 CCCC(=O)N1CC1 S406996 [0,0,0,1,0,0|2,0,0]=3 113 B8R1.54 CC(C)C(=O)C1CC1 CDS023680 [0,0,0,1,0,0|1,0,1]=3 114 B8R1.54 CC(C)C(=O)N1CC1 S432822 [0,0,0,1,0,0|2,0,1]=4 115 B8R0.5 CC/C=C(\C)/C=C(C)C T181536 [0,0,0,0,0,1|2,0,1]=4 116 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,0,0,0,0,1|0,0,0]=1 117 B8R0.5 CCCC(N)CC(=O)O BBO000362 [0,0,0,0,0,1|2,0,1]=4 118 B8R0.5 CCO/C(=C/C(=O)O)/C S885061 [0,0,0,0,0,1|3,0,0]=4 119 B8R0.5 CCOC(=O)CC(=O)C S813079 [0,0,0,0,0,1|1,0,0]=2 120 B8R0.5 CCOC(=O)NC(=O)C S357308 [0,0,0,0,0,1|1,0,0]=2 121 B8R0.5 CCOC(=O)NC(C)C PH000346 [0,0,0,0,0,1|2,0,1]=4 122 B8R0.5 CCOC(=O)N[N+](=O)[O-] R580899 [0,0,0,0,0,1|3,0,0]=4 123 B5R0.1 C=C(C)CSC S866024 [2,0,0,0,0,0|2,0,0]=4 124 B5R0.1 CC(=O)/C=C\N S312274 [2,0,0,0,0,0|1,0,1]=4 125 B5R0.1 CC(=O)CCN OTV000740 [2,0,0,0,0,0|1,0,0]=3 126 B5R0.1 CNCC(=O)C CBR02406 [2,0,0,0,0,0|1,0,0]=3 127 B5R0.1 COCC(=O)N S371874 [2,0,0,0,0,0|2,0,0]=4 128 B5R0.1 NCCC(=O)N CDS000027 [2,0,0,0,0,0|2,0,0]=4 129 B5R0.2 CCC/C=N/O S429139 [2,0,0,0,0,0|1,0,1]=4 130 B5R0.2 CCCCSC S447420 [2,0,0,0,0,0|1,0,1]=4 131 B5R0.2 CCCNCC CDS000615 [2,0,0,0,0,0|1,0,1]=4 132 B5R0.2 CCCOCC CDS000380 [2,0,0,0,0,0|1,0,1]=4 133 B5R0.3 CCC(=O)CO R277614 [2,0,0,0,0,0|0,0,2]=4 134 B5R0.3 CNC(=O)CCl OTV000964 [2,0,0,0,0,0|2,0,0]=4 135 B5R0.5 C=C(C)C(=O)C CDS000556 [2,0,0,0,0,0|1,0,0]=3 136 B5R0.5 C=C(C)C(=O)[O-] S457930 [2,0,0,0,0,0|2,0,0]=4 137 B5R0.5 C=C(C)C(=O)[O-] S460389 [2,0,0,0,0,0|2,0,0]=4 138 B5R0.5 C=C(C)C(=O)[O-] S461806 [2,0,0,0,0,0|2,0,0]=4 139 B5R0.5 CC(=O)C(C)F CDS002853 [2,0,0,0,0,0|1,0,1]=4 140 B5R0.5 O=C(O)C(=O)O S647829 [2,0,0,0,0,0|2,0,0]=4 141 B7R0.2 CC(C)CC(=O)C#N R260371 [1,1,0,0,0,0|1,0,1]=4 142 B7R0.2 CCC(=O)OC(C)C CDS000574 [1,1,0,0,0,0|1,0,1]=4 143 B7R0.2 COC(=O)CC(C)Cl S559458 [1,1,0,0,0,0|1,0,0]=3 144 B7R0.2 COC(=O)NC(C)C PH006940 [1,1,0,0,0,0|2,0,0]=4 145 B7R0.3 C(=O)C(=C)CCCC R425885 [1,1,0,0,0,0|1,0,0]=3 146 B7R0.3 C=C(CC)CCCC CDS000215 [1,1,0,0,0,0|1,0,1]=4 147 B7R0.3 CCC#CC(=O)OC T242845 [1,1,0,0,0,0|1,0,1]=4 148 B7R0.3 CCCNC(=O)CCl OTV000047 [1,1,0,0,0,0|1,0,1]=4 149 B7R0.3 CCCNC(=S)NC S512176 [1,1,0,0,0,0|1,1,0]=4 150 B7R0.3 CCCOC(=O)CBr PH011324 [1,1,0,0,0,0|1,0,1]=4 151 B7R0.3 CCCOC(=O)CCl S431443 [1,1,0,0,0,0|1,0,1]=4 152 B7R0.3 CCCOC(=O)CN PH019063 [1,1,0,0,0,0|1,0,1]=4 153 B7R0.3 CCOCC(=O)OC EME00071 [1,1,0,0,0,0|1,0,0]=3 154 B7R0.3 CCSCS(=O)CC S697834 [1,1,0,0,0,0|1,0,1]=4 155 B7R0.3 CNC(=O)OCCCl L163082 [1,1,0,0,0,0|2,0,0]=4 156 B7R0.3 CNC(=O)OCCO S392650 [1,1,0,0,0,0|2,0,0]=4 157 B7R0.3 CNCCC(=O)NC CBR01261 [1,1,0,0,0,0|1,0,0]=3 158 B7R0.3 COC(=O)CCC#N S369640 [1,1,0,0,0,0|1,0,1]=4 159 B7R0.3 COCCC(=O)NN CDS018970 [1,1,0,0,0,0|2,0,0]=4 160 B7R0.3 NNC(=O)CCCO CDS001562 [1,1,0,0,0,0|2,0,0]=4 161 B7R0.7 C/C=C/C(O)CCC S417386 [1,1,0,0,0,0|0,0,2]=4 162 B7R0.7 CCC/C(=C/C#N)/C PH010112 [1,1,0,0,0,0|1,0,1]=4 163 B7R0.7 CCCS(=O)CCC S440973 [1,1,0,0,0,0|1,0,1]=4 164 B7R0.7 CCOC(=O)CCI T255378 [1,1,0,0,0,0|1,0,1]=4 165 B7R0.7 CCOC(=O)CNC PH000310 [1,1,0,0,0,0|1,0,1]=4 166 B7R0.7 CCOC(=O)NNC PH007943 [1,1,0,0,0,0|2,0,0]=4 167 B7R0.7 CCOC(=O)NOC PH005154 [1,1,0,0,0,0|2,0,0]=4 168 B7R0.7 CCSC(=O)SCC S189634 [1,1,0,0,0,0|1,0,1]=4 169 B7R0.10 CCC(=O)C(O)CC CDS000463 [1,1,0,0,0,0|0,0,1]=3 170 B7R0.10 CNC(C)C(=O)OC CBR01417 [1,1,0,0,0,0|2,0,0]=4 171 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [1,1,0,0,0,0|2,0,0]=4 172 B7R0.10 COC(=O)[C@H](N)CS PH013124 [1,1,0,0,0,0|2,0,0]=4 173 B7R0.11 CCCC(Cl)(Cl)C=O PH014411 [1,1,0,0,0,0|1,0,1]=4 174 B7R0.13 CCC(C)(O)C(=O)C PH007065 [1,1,0,0,0,0|0,0,2]=4 175 B7R0.15 CC(=O)/C(=N/O)/CCl PH000849 [1,1,0,0,0,0|1,0,1]=4 176 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [1,1,0,0,0,0|1,0,1]=4 177 B7R0.15 CCC(CC)C(=O)C PH016168 [1,1,0,0,0,0|1,0,1]=4 178 B7R0.16 CC(N)C(=O)N(C)C CBR01336 [1,1,0,0,0,0|2,0,0]=4 179 B7R0.16 CC(O)C(=O)N(C)C CDS021721 [1,1,0,0,0,0|2,0,0]=4 180 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [1,1,0,0,0,0|2,0,0]=4 181 B7R0.4 C/C(=C\CCCBr)/Br S877557 [1,1,0,0,0,0|1,0,0]=3 182 B7R0.4 C=CCCOC(=O)C S510343 [1,1,0,0,0,0|1,0,1]=4 183 B7R0.4 CC(=O)NCCCO OTV000276 [1,1,0,0,0,0|1,0,0]=3 184 B7R0.4 CC(=O)OCCCS S786683 [1,1,0,0,0,0|1,0,0]=3 185 B7R0.4 CCC/C=C/C(=O)C CDS001219 [1,1,0,0,0,0|0,0,0]=2 186 B7R0.4 CCC/C=C/C(=O)N PH008310 [1,1,0,0,0,0|1,0,0]=3 187 B7R0.4 CCC/C=C/C(C)C R289590 [1,1,0,0,0,0|1,0,1]=4 188 B7R0.4 CCC/C=C/C(C)C S369713 [1,1,0,0,0,0|1,0,1]=4 189 B7R0.4 CCCCNC(=O)C CDS013581 [1,1,0,0,0,0|0,0,1]=3 190 B7R0.4 CCO/C=C/C(=O)O CDS016341 [1,1,0,0,0,0|1,0,1]=4 191 B7R0.4 CCOCCC(=O)O S448745 [1,1,0,0,0,0|1,0,1]=4 192 B7R0.4 CNCCCC(=O)O PH006886 [1,1,0,0,0,0|1,0,1]=4 193 B7R0.4 COCCCC(=O)O CDS021485 [1,1,0,0,0,0|1,0,1]=4 194 B7R0.4 CSCCCC(=O)O OTV000795 [1,1,0,0,0,0|1,0,1]=4 195 B7R0.4 CSCCOC(=O)C S375721 [1,1,0,0,0,0|1,0,0]=3 196 B7R0.4 NC(=O)CCCCO S441481 [1,1,0,0,0,0|1,0,1]=4 197 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [1,1,0,0,0,0|2,0,0]=4 198 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [1,1,0,0,0,0|1,0,1]=4 199 B7R0.6 CC(C)CCC(=O)Cl PH015411 [1,1,0,0,0,0|1,0,1]=4 200 B7R0.6 CC(C)COC(=O)N S362840 [1,1,0,0,0,0|2,0,0]=4 201 B9R0.4 CC(=O)CC(=O)OCCCl PH003373 [0,1,0,0,0,1|1,0,0]=3 202 B9R0.4 CCCCC(=O)CC(=O)C CDS001230 [0,1,0,0,0,1|0,0,0]=2 203 B9R0.4 CCCCC(=O)CC(=O)C S839590 [0,1,0,0,0,1|0,0,0]=2 204 B9R0.4 CCCNC(=O)CC(=O)C R466107 [0,1,0,0,0,1|0,0,0]=2 205 B9R0.4 CCCOC(=O)CC(=O)C CDS000562 [0,1,0,0,0,1|0,0,0]=2 206 B9R0.4 CCCOC(=O)N[N+](=O)[O-] R647373 [0,1,0,0,0,1|2,0,0]=4 207 B9R0.14 CCCC(=CC(=O)O)CC S361712 [0,1,0,0,0,1|2,0,0]=4 208 B9R0.34 C(=C(/C)\NC)\C(=O)OCC S373435 [0,1,0,0,0,1|2,0,0]=4 209 B9R0.34 CCNC(=O)NC(=O)CCl R238694 [0,1,0,0,0,1|1,0,0]=3 210 B9R0.44 CCCC(=O)OC(C)(C)C PH007526 [0,1,0,0,0,1|1,0,1]=4 211 B9R0.53 C/C(=C/C(=O)OC(C)C)/N R276480 [0,1,0,0,0,1|2,0,0]=4 212 B9R0.27 C=C(C(=O)OC)C(C)CO T262226 [0,2,0,0,0,0|2,0,0]=4 213 B9R0.27 CCC(C)C(N)C(=O)OC KOB0125 [0,2,0,0,0,0|1,0,1]=4 214 B9R0.8 C=CCOC(=O)C(=O)OC PH008416 [0,2,0,0,0,0|0,0,2]=4 215 B9R0.8 CCCCC(=O)C(C)CC S431486 [0,2,0,0,0,0|1,0,1]=4 216 B9R0.8 CCCOC(=O)C(C)CC CDS000542 [0,2,0,0,0,0|1,0,1]=4 217 B9R0.35 CCCC(=O)C(O)CCC S705500 [0,2,0,0,0,0|0,0,2]=4 218 B9R0.35 CCC[C@H](N)C(=O)OCC CDS021016 [0,2,0,0,0,0|1,0,1]=4 219 B9R0.35 CCNC(=O)C(=O)NCC L158526 [0,2,0,0,0,0|1,0,0]=3 220 B9R0.35 CCOC(=O)C(C)N=C=O PH010972 [0,2,0,0,0,0|1,0,1]=4 221 B9R0.37 CCCC(=O)C(CC)CC S504769 [0,2,0,0,0,0|1,0,1]=4 222 B9R0.37 CCOC(=O)/C(=N/O)/CC S837296 [0,2,0,0,0,0|1,0,1]=4 223 B9R0.7 C=C(C)C(=O)NCC(C)O ANV00013 [0,2,0,0,0,0|1,0,0]=3 224 B9R0.7 CC(=O)C(=O)OCC(C)C PH008589 [0,2,0,0,0,0|0,0,0]=2 225 B9R0.7 CC(C)CCC(=O)C(C)C S450499 [0,2,0,0,0,0|1,0,1]=4 226 B9R0.13 C(=C(\CC)/C(=O)C)\CCC S129674 [0,2,0,0,0,0|1,0,0]=3 227 B9R0.13 CCCC/C(=N\O)/C(=O)O PH007213 [0,2,0,0,0,0|1,0,1]=4 228 B9R0.13 CCN(CCCN)C(=O)C PH010126 [0,2,0,0,0,0|2,0,0]=4 229 B9R0.42 C=C(C)C(=O)OC(C)CC CDS010603 [0,2,0,0,0,0|1,0,0]=3 230 B9R0.47 CCCCCC(=O)C(C)C S357944 [0,2,0,0,0,0|1,0,1]=4 231 B9R0.11 CC(=O)C(C)(O)CC(C)C PH007073 [0,2,0,0,0,0|0,0,2]=4 232 B9R0.15 CC/C=C(\CCC)/C(=O)O PH002965 [0,2,0,0,0,0|2,0,0]=4 233 B9R0.33 CCCC(C(=O)N)C(=O)N PH009402 [0,2,0,0,0,0|1,0,1]=4 234 B9R0.57 CC(C)(C)NC(=O)C(=O)O CBR00207 [0,2,0,0,0,0|2,0,0]=4 235 B7R1.1 CC=C1CCCC1 S431559 [1,0,0,1,0,0|1,0,0]=3 236 B7R1.1 COC1=NCCC1 PH000359 [1,0,0,1,0,0|2,0,0]=4 237 B7R1.1 O=CC1CCCO1 CDS005466 [1,0,0,1,0,0|0,0,2]=4 238 B7R1.2 CC1COC(=O)C1 PH007953 [1,0,0,1,0,0|1,0,0]=3 239 B7R1.2 CC1COC(=O)N1 CBR01603 [1,0,0,1,0,0|2,0,0]=4 240 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [1,0,0,1,0,0|2,0,0]=4 241 B7R1.2 O=C1CC(CO1)O S672874 [1,0,0,1,0,0|2,0,0]=4 242 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [1,0,0,1,0,0|2,0,0]=4 243 B7R1.3 CC1=CCCNC1 PHB00292 [1,0,0,1,0,0|2,0,0]=4 244 B7R1.3 CC1=CCNCC1 CBR01822 [1,0,0,1,0,0|2,0,0]=4 245 B7R1.3 IC1=CCCCC1 PH008510 [1,0,0,1,0,0|1,0,0]=3 246 B7R1.3 O=C1CCCNC1 CDS006090 [1,0,0,1,0,0|1,0,1]=4 247 B7R1.3 O=C1COCCN1 T160245 [1,0,0,1,0,0|2,0,0]=4 248 B7R1.3 O=C1COCCO1 PH009771 [1,0,0,1,0,0|2,0,0]=4 249 B7R1.3 O=C1CSCCN1 PH010392 [1,0,0,1,0,0|2,0,0]=4 250 B7R1.3 O=C1NCCCN1 S436712 [1,0,0,1,0,0|2,0,0]=4 251 B7R1.3 O=C1NCCCO1 CBR00063 [1,0,0,1,0,0|2,0,0]=4 252 B7R1.3 O=C1OCCCO1 S939668 [1,0,0,1,0,0|2,0,0]=4 253 B7R1.4 CC1=C(CCC1)Br T256854 [1,0,0,1,0,0|1,0,0]=3 254 B7R1.4 CN1CCNC1=O CDS006142 [1,0,0,1,0,0|2,0,0]=4 255 B7R1.15 CC1NC(=O)C1C T173835 [1,0,0,1,0,0|1,0,1]=4 256 B7R1.15 CC1NC(=O)C1C T173843 [1,0,0,1,0,0|1,0,1]=4 257 B7R1.22 CCC(=O)C1CC1 CDS023679 [1,0,0,1,0,0|0,0,1]=3 258 B7R1.22 CNC(=O)C1CC1 S261831 [1,0,0,1,0,0|1,0,0]=3 259 B7R1.22 COC(=O)N1CC1 T175501 [1,0,0,1,0,0|2,0,0]=4 260 B7R1.22 NNC(=O)C1CC1 PH010669 [1,0,0,1,0,0|2,0,0]=4 261 B7R1.22 O=C(CBr)C1CC1 TMT00623 [1,0,0,1,0,0|1,0,1]=4 262 B7R1.20 CC(=O)CC1CC1 PH014420 [1,0,0,1,0,0|0,0,1]=3 263 B7R1.20 O=C(O)CC1CC1 CDS000888 [1,0,0,1,0,0|1,0,1]=4 264 B9R1.7 CCCC1=CC=C(O1)C L159743 [0,0,0,1,0,1|2,0,0]=4 265 B9R1.7 CCCC1=NNC(=O)C1 PH011118 [0,0,0,1,0,1|2,0,0]=4 266 B9R1.13 CC(=O)C=C1CCCC1 L170097 [0,0,0,1,0,1|1,0,0]=3 267 B9R1.13 CC(=O)CC1CCCC1 L162353 [0,0,0,1,0,1|1,0,1]=4 268 B9R1.13 CC(=O)OC1CCCC1 CDS018837 [0,0,0,1,0,1|1,0,1]=4 269 B9R1.13 O=C(O)C=C1CCCC1 S757934 [0,0,0,1,0,1|2,0,0]=4 270 B9R1.22 CCC1CC(=O)NN1C PH013333 [0,0,0,1,0,1|2,0,0]=4 271 B9R1.22 CCC1SC(=NC1=O)N PH012610 [0,0,0,1,0,1|1,1,0]=4 272 B9R1.22 CNC1CC(=O)NC1=O PH018276 [0,0,0,1,0,1|1,0,0]=3 273 B9R1.22 O=C1NC(=O)[C@@H](N1)CO PH011479 [0,0,0,1,0,1|2,0,0]=4 274 B9R1.34 CC1CC(=O)CC(C1)C S419052 [0,0,0,1,0,1|1,0,1]=4 275 B9R1.34 N1C(=O)NC(=O)CC1C S533564 [0,0,0,1,0,1|1,0,0]=3 276 B9R1.38 CC1CC(=O)NC1(C)C CBR01605 [0,0,0,1,0,1|1,0,1]=4 277 B9R1.41 CC(=O)C1=C(CCC1)C R426032 [0,0,0,1,0,1|1,0,0]=3 278 B9R1.41 CC(=O)N1CCNC1=O R593206 [0,0,0,1,0,1|1,0,0]=3 279 B9R1.41 CC(C)C1CCCC1=O CDS023294 [0,0,0,1,0,1|1,0,1]=4 280 B9R1.41 NC(=O)N1CCCC1=O R100803 [0,0,0,1,0,1|1,0,0]=3 281 B9R1.48 CC1=CCCCC(=C1)C T180785 [0,0,0,1,0,1|2,0,0]=4 282 B9R1.137 CC(=O)CC(=O)C1CC1 SYX00054 [0,0,0,1,0,1|0,0,0]=2 283 B9R1.137 CC(C)NC(=O)C1CC1 R156906 [0,0,0,1,0,1|1,0,1]=4 284 B9R1.137 CC(C)NC(=O)C1CC1 S619825 [0,0,0,1,0,1|1,0,1]=4 285 B9R1.3 CC1=C(CCCC1=O)Cl S884774 [0,1,0,1,0,0|1,0,0]=3 286 B9R1.3 CC1=C(CCCC1=O)O PH001252 [0,1,0,1,0,0|0,0,1]=3 287 B9R1.3 CC1=CCCC(C1=O)C T297577 [0,1,0,1,0,0|1,0,0]=3 288 B9R1.3 CC1CCCC(=O)C1C CDS023514 [0,1,0,1,0,0|1,0,1]=4 289 B9R1.3 CN1C(=O)CNCC1=O CDS024599 [0,1,0,1,0,0|2,0,0]=4 290 B9R1.3 O=C1CCCC(=O)C1Br PH009749 [0,1,0,1,0,0|1,0,1]=4 291 B9R1.3 O=C1CCCC(=O)N1Br S525502 [0,1,0,1,0,0|2,0,0]=4 292 B9R1.37 CC1C(=O)CC(=O)C1=O PH004761 [0,1,0,1,0,0|1,0,1]=4 293 B9R1.37 CC1NC(=O)N(C1=O)C CBR02204 [0,1,0,1,0,0|2,0,0]=4 294 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [0,1,0,1,0,0|1,0,1]=4 295 B9R1.5 O=C1CCCCCC1=O PH003588 [0,1,0,1,0,0|0,0,0]=2 296 B9R1.11 CCC(=O)C1=CCCC1 T246662 [0,1,0,1,0,0|1,0,0]=3 297 B9R1.11 CNC(=O)C1CCCN1 CDS023077 [0,1,0,1,0,0|1,0,1]=4 298 B9R1.11 COC(=O)C1CCCN1 CDS003215 [0,1,0,1,0,0|1,0,1]=4 299 B9R1.11 COC(=O)C1CCCN1 CDS004943 [0,1,0,1,0,0|1,0,1]=4 300 B9R1.11 O=C(CCl)N1CCCC1 OTV000117 [0,1,0,1,0,0|2,0,0]=4 301 B9R1.15 N#CC1=C(CCCC1)Cl T300225 [0,1,0,1,0,0|2,0,0]=4 302 B9R1.15 NCC1=C(CCCC1)Cl T162965 [0,1,0,1,0,0|2,0,0]=4 303 B9R1.69 CC1CCC(=O)C(C1)C T295450 [0,1,0,1,0,0|1,0,1]=4 304 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [0,1,0,1,0,0|1,0,1]=4 305 B9R1.186 COC(=O)C1(CCC1)N CDS020914 [0,1,0,1,0,0|1,0,1]=4 306 B9R1.202 C[C@@]1(CCCC1=O)CO T218286 [0,1,0,1,0,0|0,0,2]=4 307 B9R1.6 CC(=O)C1CCCCC1 PH000084 [0,1,0,1,0,0|1,0,1]=4 308 B9R1.6 CC(=O)C1CCCNC1 CBR02306 [0,1,0,1,0,0|1,0,1]=4 309 B9R1.6 O=C(O)C1=COCCC1 CDS022220 [0,1,0,1,0,0|1,0,1]=4 310 B9R1.23 CN1CC(CC1=O)CN CBR00012 [0,1,0,1,0,0|2,0,0]=4 311 B9R1.35 CC(=O)N1CCC(C1)O CDS023189 [0,1,0,1,0,0|2,0,0]=4 312 B9R1.35 CC(=O)N1CC[C@@H](C1)O CDS023190 [0,1,0,1,0,0|2,0,0]=4 313 B9R1.40 CC1(CNCCC1=O)C PHB00252 [0,1,0,1,0,0|1,0,1]=4 314 B9R1.36 CC1(C=C(C(=O)C1)Br)C T227870 [0,1,0,1,0,0|1,0,1]=4 315 B9R1.36 CC1(CC(=O)C(C1)O)C T239054 [0,1,0,1,0,0|0,0,2]=4 316 B9R2.19 O=C1CCC2CC1O2 T173428 [0,0,0,2,0,0|0,0,2]=4 317 B9R2.109 O=C1CCCC2C1C2 T179566 [0,0,0,2,0,0|1,0,1]=4 318 B9R0.48 C(=C\C(=O)NCC)\C(=O)O S441392 [0,0,0,0,0,2|2,0,0]=4 319 B9R0.48 C=C(C)CNC(=O)NCC S805793 [0,0,0,0,0,2|2,0,0]=4 320 B9R0.48 C=C(C)CNC(=O)OCC S36022 [0,0,0,0,0,2|2,0,0]=4 321 B9R0.48 NCCC(=O)NCC(=O)O S451169 [0,0,0,0,0,2|2,0,0]=4