0 B7R0.3 CCCCC(=O)NN HY-W012890 [0,0,0,0,0,0|2,0,0]=2 1 B7R0.3 COC(=O)CCCBr HY-W004701 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.3 COC(=O)CCCN HY-79594 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.3 CO\C=C\C(=O)OC HY-W007972 [0,0,0,0,0,0|2,0,2]=4 4 B7R0.3 O=C(CNCO)O[Na] HY-W018420 [0,0,0,0,0,0|4,0,0]=4 5 B6R0.1 C=CCC(=O)OC HY-W105369 [1,0,0,0,0,0|1,0,2]=4 6 B6R0.1 CCCC(=O)O[Na] HY-B0350A [1,0,0,0,0,0|2,0,0]=3 7 B6R0.1 CCOC(=O)CN HY-76204 [1,0,0,0,0,0|2,0,0]=3 8 B6R0.1 COC(=O)CCN HY-W007648 [1,0,0,0,0,0|2,0,0]=3 9 B6R0.1 COC(=O)CCO HY-42569 [1,0,0,0,0,0|2,0,0]=3 10 B6R0.1 COC(=O)OCCl HY-43384 [1,0,0,0,0,0|3,0,0]=4 11 B6R0.1 O=C(CCO)O[Na] HY-W095705A [1,0,0,0,0,0|3,0,0]=4 12 B6R0.4 C=CCCC(=O)O HY-Y0624 [1,0,0,0,0,0|1,0,2]=4 13 B6R0.4 CC(C)CCCO HY-W007511 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.4 CCCCB(O)O HY-W000932 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.4 CCCCC(N)=O HY-W144037 [1,0,0,0,0,0|1,0,0]=2 16 B6R0.4 CCNCC(=O)O HY-W141879 [1,0,0,0,0,0|2,0,0]=3 17 B6R0.4 CCOCC(=O)O HY-W027555 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.4 CC\C=C\C(=O)O HY-W061674 [1,0,0,0,0,0|1,0,2]=4 19 B6R0.4 CN(C)CCCCl HY-W018789 [1,0,0,0,0,0|3,0,0]=4 20 B6R0.4 CSCCC(=O)O HY-101401 [1,0,0,0,0,0|2,0,0]=3 21 B6R0.4 C\C=C\CC(=O)O HY-W088501 [1,0,0,0,0,0|1,0,2]=4 22 B6R0.4 NCCCC(=O)O HY-N0067 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.4 NCCCC(=O)O HY-N0067R [1,0,0,0,0,0|2,0,0]=3 24 B6R0.6 C(CO)=CCCC HY-W015936 [1,0,0,0,0,0|1,0,1]=3 25 B6R0.6 CCCCCCO HY-W032022 [1,0,0,0,0,0|1,0,1]=3 26 B6R0.6 CCC\C=C\C=O HY-128429 [1,0,0,0,0,0|1,0,2]=4 27 B6R0.6 CC\C=C/CCO HY-W010607 [1,0,0,0,0,0|1,0,1]=3 28 B6R0.6 NCCCCCN HY-W016750 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.6 NCCCCCO HY-W012971 [1,0,0,0,0,0|2,0,1]=4 30 B8R0.1 CCOC(=O)CCCN HY-W010078 [0,1,0,0,0,0|1,0,0]=2 31 B8R0.1 CCOC(=O)CNC=O HY-W141893 [0,1,0,0,0,0|2,0,1]=4 32 B8R0.3 CCCC(=O)C(=O)OC HY-W127546 [0,1,0,0,0,0|1,0,1]=3 33 B8R0.6 CCCCCC(=O)O[Na] HY-W099696 [0,1,0,0,0,0|2,0,0]=3 34 B8R0.6 CCCCCC(O)CC HY-W099689 [0,1,0,0,0,0|0,0,2]=3 35 B8R0.8 C=C(C)C(=O)OCCO HY-W012723 [0,1,0,0,0,0|2,0,1]=4 36 B8R0.9 CCC(=O)NCC(=O)O HY-W587803 [0,1,0,0,0,0|2,0,1]=4 37 B8R0.9 COC(=O)CCC(C)=O HY-N3272 [0,1,0,0,0,0|1,0,1]=3 38 B8R0.9 NCC(=O)CCC(=O)O HY-N0305 [0,1,0,0,0,0|2,0,1]=4 39 B8R0.9 NCC(=O)CCC(=O)O HY-N0305R [0,1,0,0,0,0|2,0,1]=4 40 B8R0.11 CCN(CC)CCCO HY-W010383 [0,1,0,0,0,0|3,0,0]=4 41 B8R0.19 CCC(=O)CC(=O)OC HY-W010394 [0,1,0,0,0,0|1,0,1]=3 42 B8R0.19 COC(=O)CC(=O)OC HY-Y1787 [0,1,0,0,0,0|2,0,1]=4 43 B8R0.25 CCCCS(=O)(=O)O[Na] HY-W017224 [0,1,0,0,0,0|3,0,0]=4 44 B8R1.1 CCC1CCC(=O)O1 HY-W015892 [0,0,0,1,0,0|1,0,0]=2 45 B8R1.2 OCC1CCCCO1 HY-115051 [0,0,0,1,0,0|1,0,2]=4 46 B8R1.3 CN1CCC(O)CC1 HY-W018626 [0,0,0,1,0,0|1,0,2]=4 47 B8R1.3 C[C@H]1CC[C@H](N)CC1 HY-W010538 [0,0,0,1,0,0|1,0,1]=3 48 B8R1.3 NC1CCC(N)CC1 HY-W007732B [0,0,0,1,0,0|2,0,1]=4 49 B8R1.3 N[C@H]1CC[C@H](O)CC1 HY-79722 [0,0,0,1,0,0|1,0,2]=4 50 B8R1.3 O=C1CCC(=O)CC1 HY-W010554 [0,0,0,1,0,0|1,0,1]=3 51 B8R1.5 CC1CCCCC1=O HY-W010549 [0,0,0,1,0,0|0,0,0]=1 52 B8R1.5 NC1CCCNC1=O HY-21088 [0,0,0,1,0,0|2,0,0]=3 53 B8R1.5 N[C@@H]1CCCC[C@H]1N HY-41957 [0,0,0,1,0,0|2,0,1]=4 54 B8R1.5 N[C@H]1CCCNC1=O HY-W003592A [0,0,0,1,0,0|2,0,0]=3 55 B8R1.5 O=C1CCCCC1=O HY-W007347 [0,0,0,1,0,0|1,0,1]=3 56 B8R1.5 O[C@@H]1CCCC[C@H]1O HY-W010514 [0,0,0,1,0,0|1,0,2]=4 57 B8R1.22 O=C1CCCCCN1 HY-W010542 [0,0,0,1,0,0|1,0,0]=2 58 B8R1.22 O=C1CCCCCO1 HY-W015891 [0,0,0,1,0,0|1,0,0]=2 59 B8R1.22 O=C1CCCCCO1 HY-W392100B [0,0,0,1,0,0|1,0,0]=2 60 B8R1.22 O=C1CCCNCC1 HY-W001845 [0,0,0,1,0,0|1,0,0]=2 61 B8R1.38 COC(=O)C1CNC1 HY-33615 [0,0,0,1,0,0|2,0,0]=3 62 B8R1.50 O=C1OCC(O)[C@@H]1O HY-W357137 [0,0,0,1,0,0|3,0,0]=4 63 B8R1.52 CC[N+]1(C)CCCC1 HY-W127700 [0,0,0,1,0,0|2,0,0]=3 64 B5R0.1 CC(=O)CCO HY-W051287 [2,0,0,0,0,0|1,0,0]=3 65 B5R0.1 CC(=O)NCO HY-W024564 [2,0,0,0,0,0|2,0,0]=4 66 B5R0.1 CCCC(N)=O HY-W088319 [2,0,0,0,0,0|1,0,0]=3 67 B5R0.1 CCOC(N)=O HY-B1207 [2,0,0,0,0,0|2,0,0]=4 68 B5R0.1 CCOC(N)=O HY-B1207R [2,0,0,0,0,0|2,0,0]=4 69 B5R0.1 CNCC(=O)O HY-101037 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.1 CNCC(=O)O HY-101037R [2,0,0,0,0,0|2,0,0]=4 71 B5R0.1 COCC(=O)O HY-Y1009 [2,0,0,0,0,0|2,0,0]=4 72 B5R0.1 NCCC(=O)O HY-N0230 [2,0,0,0,0,0|2,0,0]=4 73 B5R0.2 CCCSSC HY-N7436 [2,0,0,0,0,0|2,0,0]=4 74 B5R0.2 CCSCCCl HY-W199190 [2,0,0,0,0,0|2,0,0]=4 75 B5R0.2 CC\C=C/CO HY-W030347 [2,0,0,0,0,0|1,0,1]=4 76 B5R0.2 CC\C=C\C=O HY-W111375 [2,0,0,0,0,0|0,0,2]=4 77 B5R0.2 NCCCCO HY-W002041 [2,0,0,0,0,0|2,0,0]=4 78 B5R0.3 CCC(=O)CO HY-W005327 [2,0,0,0,0,0|1,0,0]=3 79 B5R0.3 CCC(=O)O[Na] HY-B1773A [2,0,0,0,0,0|2,0,0]=4 80 B5R0.3 CC[13C](=O)O[Na] HY-B1773AS [2,0,0,0,0,0|2,0,0]=4 81 B5R0.3 COC(=O)CN HY-Y1789 [2,0,0,0,0,0|2,0,0]=4 82 B5R0.3 O=C(CO)CO HY-Y0335 [2,0,0,0,0,0|2,0,0]=4 83 B7R0.2 CC(O)CC(=O)O[Na] HY-W010452 [1,1,0,0,0,0|2,0,0]=4 84 B7R0.2 CCC(C)CC(C)N HY-W015593 [1,1,0,0,0,0|1,0,1]=4 85 B7R0.2 COC(=O)CC(C)=O HY-Y1298 [1,1,0,0,0,0|1,0,1]=4 86 B7R0.2 C[C@@H](O)CC(=O)O[Na] HY-W015851 [1,1,0,0,0,0|2,0,0]=4 87 B7R0.2 [13CH3][13C@@H](O)[13CH2][13C](=O)O[Na] HY-W015851S2 [1,1,0,0,0,0|2,0,0]=4 88 B7R0.2 [C@@H](C)(O)CC(=O)OC HY-W012885 [1,1,0,0,0,0|1,0,0]=3 89 B7R0.2 [C@H](C)(O)CC(=O)OC HY-W010507 [1,1,0,0,0,0|1,0,0]=3 90 B7R0.5 CCCC(=O)C(=O)O HY-113098 [1,1,0,0,0,0|1,0,1]=4 91 B7R0.5 CCOC(=O)C(C)=O HY-Y1362 [1,1,0,0,0,0|1,0,1]=4 92 B7R0.5 CCOC(=O)[C@@H](C)N HY-W017350 [1,1,0,0,0,0|1,0,0]=3 93 B7R0.5 CCOC(=O)[C@H](C)N HY-I0517 [1,1,0,0,0,0|1,0,0]=3 94 B7R0.7 CCOC(=O)CCN HY-Y1153 [1,1,0,0,0,0|1,0,0]=3 95 B7R0.10 CCC(O)C(=O)O[Na] HY-W012790 [1,1,0,0,0,0|2,0,0]=4 96 B7R0.10 COC(=O)C(N)CO HY-W013622 [1,1,0,0,0,0|2,0,0]=4 97 B7R0.10 COC(=O)[C@@H](N)CO HY-32687A [1,1,0,0,0,0|2,0,0]=4 98 B7R0.10 COC(=O)[C@@H](N)CS HY-B1038 [1,1,0,0,0,0|2,0,0]=4 99 B7R0.10 COC(=O)[C@H](N)CS HY-W018865 [1,1,0,0,0,0|2,0,0]=4 100 B7R0.10 O=C(CO)[C@@H](O)CO HY-W441330 [1,1,0,0,0,0|2,0,0]=4 101 B7R0.10 [C@@H](N)(CO)C(=O)OC HY-W015533 [1,1,0,0,0,0|2,0,0]=4 102 B7R0.4 C#CCCCC(=O)O HY-Y0925 [1,1,0,0,0,0|1,0,1]=4 103 B7R0.4 CCCCCC(C)N HY-B0952 [1,1,0,0,0,0|1,0,1]=4 104 B7R0.4 CCCCCC(C)O HY-W015879 [1,1,0,0,0,0|0,0,2]=4 105 B7R0.4 CCC\C=C\C(=O)O HY-W010531 [1,1,0,0,0,0|1,0,1]=4 106 B7R0.4 CC\C=C\CC(=O)O HY-W010532 [1,1,0,0,0,0|1,0,1]=4 107 B7R0.4 NCCCCC(=O)O HY-W015878 [1,1,0,0,0,0|1,0,0]=3 108 B7R0.4 NCCOCC(=O)O HY-140643 [1,1,0,0,0,0|2,0,0]=4 109 B7R0.4 NCCOCC(=O)O HY-140644 [1,1,0,0,0,0|2,0,0]=4 110 B7R0.4 O=C(Cl)CCCCBr HY-43538 [1,1,0,0,0,0|1,0,0]=3 111 B7R0.4 O=C(O)CCCCBr HY-W016456 [1,1,0,0,0,0|1,0,0]=3 112 B7R0.4 O=C(O)COCCBr HY-130163 [1,1,0,0,0,0|2,0,0]=4 113 B7R0.4 O=C(O)COCCS HY-140730 [1,1,0,0,0,0|2,0,0]=4 114 B7R0.6 CC(=O)CCC(=O)O HY-Y0839 [1,1,0,0,0,0|1,0,1]=4 115 B7R0.6 CC(C)CCC(=O)O HY-W015882 [1,1,0,0,0,0|1,0,0]=3 116 B7R0.6 CC(C)CCC(=O)O HY-W015882R [1,1,0,0,0,0|1,0,0]=3 117 B7R0.8 CCCCC(C)(C)O HY-W111893 [1,1,0,0,0,0|0,0,2]=4 118 B7R0.1 CCCCCCCO HY-W099504 [1,1,0,0,0,0|0,0,1]=3 119 B7R0.1 CCCC\C=C\C=O HY-W127398 [1,1,0,0,0,0|0,0,2]=4 120 B7R0.1 CCCSSCCC HY-W196803 [1,1,0,0,0,0|1,0,1]=4 121 B7R0.1 COCCOCCN HY-140675 [1,1,0,0,0,0|2,0,0]=4 122 B7R0.1 COCCOCCN HY-140676 [1,1,0,0,0,0|2,0,0]=4 123 B7R0.1 COCCOCCN HY-140677 [1,1,0,0,0,0|2,0,0]=4 124 B7R0.1 COCCOCCN HY-140678 [1,1,0,0,0,0|2,0,0]=4 125 B7R0.1 COCCOCCN HY-140679 [1,1,0,0,0,0|2,0,0]=4 126 B7R0.1 COCCOCCN HY-155881 [1,1,0,0,0,0|2,0,0]=4 127 B7R0.1 COCCOCCN HY-155882 [1,1,0,0,0,0|2,0,0]=4 128 B7R0.1 COCCOCCN HY-W008429 [1,1,0,0,0,0|2,0,0]=4 129 B7R0.1 COCCOCCN HY-W598230A [1,1,0,0,0,0|2,0,0]=4 130 B7R0.1 COCCOCCO HY-140696 [1,1,0,0,0,0|2,0,0]=4 131 B7R0.1 COCCOCCO HY-140696B [1,1,0,0,0,0|2,0,0]=4 132 B7R0.1 COCCOCCO HY-140696D [1,1,0,0,0,0|2,0,0]=4 133 B7R0.1 COCCOCCO HY-140696E [1,1,0,0,0,0|2,0,0]=4 134 B7R0.1 COCCOCCO HY-W012862 [1,1,0,0,0,0|2,0,0]=4 135 B7R0.1 COCCOCCS HY-140706 [1,1,0,0,0,0|2,0,0]=4 136 B7R0.1 COCCOCCS HY-140708 [1,1,0,0,0,0|2,0,0]=4 137 B7R0.1 COCCOCCS HY-W591476 [1,1,0,0,0,0|2,0,0]=4 138 B7R0.1 COCCOCCS HY-W591476B [1,1,0,0,0,0|2,0,0]=4 139 B7R0.1 COCCOCCS HY-W591476C [1,1,0,0,0,0|2,0,0]=4 140 B7R0.1 ClCCCCCCBr HY-W009787 [1,1,0,0,0,0|1,0,1]=4 141 B7R0.1 NCCCCCCO HY-W007957 [1,1,0,0,0,0|1,0,1]=4 142 B7R0.1 NCCCNCCS HY-103640 [1,1,0,0,0,0|2,0,0]=4 143 B7R0.1 NCCCNCCS HY-137864 [1,1,0,0,0,0|2,0,0]=4 144 B7R0.1 OCCCCCCBr HY-W016455 [1,1,0,0,0,0|1,0,1]=4 145 B7R0.1 OCCCCCCCl HY-41681 [1,1,0,0,0,0|1,0,1]=4 146 B7R0.1 OCCCCCCO HY-W010505 [1,1,0,0,0,0|1,0,1]=4 147 B9R0.5 CCC\C=C\C(=O)OCC HY-W017567 [0,2,0,0,0,0|0,0,1]=3 148 B9R0.8 COC(=O)[C@@H](N)CCSC HY-W014916 [0,2,0,0,0,0|1,0,0]=3 149 B9R0.8 COC(=O)[C@H](N)CCSC HY-W014917 [0,2,0,0,0,0|1,0,0]=3 150 B9R0.34 CCCC(O)CC(=O)OC HY-116632 [0,2,0,0,0,0|1,0,0]=3 151 B9R0.34 CCOC(=O)CC(=O)CC HY-78211 [0,2,0,0,0,0|0,0,1]=3 152 B9R0.35 CCCC(C)C(=O)OCC HY-W015667 [0,2,0,0,0,0|0,0,0]=2 153 B9R0.35 CCC[C@H](N)C(=O)OCC HY-75949 [0,2,0,0,0,0|0,0,0]=2 154 B9R0.48 CCOC(=O)CNC(C)=O HY-W015651 [0,2,0,0,0,0|1,0,1]=4 155 B9R0.23 COC(=O)C(O)CC(C)C HY-22167 [0,2,0,0,0,0|1,0,0]=3 156 B9R0.23 COC(=O)[C@H](N)CC(C)C HY-W016425 [0,2,0,0,0,0|1,0,0]=3 157 B9R0.23 [C@H](N)(CC(C)C)C(=O)OC HY-W016427 [0,2,0,0,0,0|1,0,0]=3 158 B9R0.27 CC[C@H](C)[C@H](N)C(=O)OC HY-W016423 [0,2,0,0,0,0|1,0,0]=3 159 B9R0.1 COC(=O)CCCC(=O)O HY-W017523 [0,2,0,0,0,0|1,0,1]=4 160 B9R0.24 COC(=O)CCC(=O)CN HY-A0169A [0,2,0,0,0,0|1,0,1]=4 161 B9R0.24 COC(=O)CCC(=O)OC HY-Y0808 [0,2,0,0,0,0|1,0,1]=4 162 B9R0.46 CCCCCCC(=O)OC HY-141610 [0,2,0,0,0,0|1,0,0]=3 163 B9R0.46 CCCCCCC(=O)O[Na] HY-42935A [0,2,0,0,0,0|2,0,0]=4 164 B9R0.7 C=C(C)C(=O)NCC(C)O HY-W077028 [0,2,0,0,0,0|1,0,1]=4 165 B9R0.26 COC(=O)CC(OC)OC HY-W017474 [0,2,0,0,0,0|2,0,0]=4 166 B7R1.2 CC1=CC(=O)CC1 HY-W013014 [1,0,0,1,0,0|0,0,2]=4 167 B7R1.2 CC1CCC(=O)O1 HY-W015938 [1,0,0,1,0,0|1,0,0]=3 168 B7R1.2 O=C1CCC(=O)C1 HY-75355 [1,0,0,1,0,0|1,0,1]=4 169 B7R1.2 O=C1C[C@H](O)CN1 HY-W002597 [1,0,0,1,0,0|2,0,0]=4 170 B7R1.3 O=C1CCCCN1 HY-W042193 [1,0,0,1,0,0|1,0,0]=3 171 B7R1.3 O=C1CCCCO1 HY-W012997 [1,0,0,1,0,0|1,0,0]=3 172 B7R1.3 O=C1CCOCC1 HY-76487 [1,0,0,1,0,0|1,0,0]=3 173 B7R1.3 O=C1CCSCC1 HY-W002007 [1,0,0,1,0,0|1,0,0]=3 174 B7R1.3 O=C1CNCCN1 HY-20128 [1,0,0,1,0,0|2,0,0]=4 175 B7R1.3 OC1CCCCC1 HY-Y1217 [1,0,0,1,0,0|0,0,2]=4 176 B7R1.4 CN1CCCC1=O HY-Y1275 [1,0,0,1,0,0|1,0,0]=3 177 B7R1.4 CN1CCNC1=O HY-W005507 [1,0,0,1,0,0|2,0,0]=4 178 B7R1.4 NC1CCSC1=O HY-101404 [1,0,0,1,0,0|2,0,0]=4 179 B7R1.4 N[C@H]1CCSC1=O HY-101404A [1,0,0,1,0,0|2,0,0]=4 180 B7R1.4 [C@H]1(N)CCOC1=O HY-W015800 [1,0,0,1,0,0|2,0,0]=4 181 B7R1.18 O=C(O)C1CNC1 HY-Y0530 [1,0,0,1,0,0|2,0,0]=4 182 B7R1.18 O=C(O)[C@@H]1CCN1 HY-W050044 [1,0,0,1,0,0|2,0,0]=4 183 B7R1.18 O=C(O)[C@H]1CCN1 HY-W017755 [1,0,0,1,0,0|2,0,0]=4 184 B7R1.20 O=C(O)CC1CC1 HY-W010610 [1,0,0,1,0,0|1,0,0]=3 185 B9R1.8 OCCN1CCCCC1 HY-W012728 [0,1,0,1,0,0|2,0,0]=4 186 B9R1.48 O=C1CCCCC(=O)C1 HY-W002860 [0,1,0,1,0,0|0,0,1]=3 187 B9R1.69 CC1CN(C)CCC1=O HY-76718 [0,1,0,1,0,0|1,0,0]=3 188 B9R1.73 CCOC(=O)C1CNC1 HY-W052600 [0,1,0,1,0,0|1,0,0]=3 189 B9R1.3 CN1CCCN(C)C1=O HY-Y0100 [0,1,0,1,0,0|2,0,0]=4 190 B9R1.3 O=C1CCCC(=O)C1Br HY-W027690 [0,1,0,1,0,0|1,0,1]=4 191 B9R1.5 N[C@H]1CCCCNC1=O HY-W015366 [0,1,0,1,0,0|1,0,0]=3 192 B9R1.11 COC(=O)[C@@H]1CCCN1 HY-76134 [0,1,0,1,0,0|1,0,0]=3 193 B9R1.101 COC(=O)C(N)C1CC1 HY-W005014 [0,1,0,1,0,0|1,0,0]=3 194 B9R1.35 CC(C)[C@@H]1COC(=O)N1 HY-W002320 [0,1,0,1,0,0|2,0,0]=4 195 B9R1.35 CC(C)[C@H]1COC(=O)N1 HY-W002062 [0,1,0,1,0,0|2,0,0]=4 196 B9R1.10 CC1(C)CCC(=O)CC1 HY-W002564 [0,1,0,1,0,0|0,0,0]=2 197 B9R1.10 CC1(O)CCC(=O)CC1 HY-W036733 [0,1,0,1,0,0|0,0,0]=2 198 B9R1.138 CC1(C)COC(=O)C1O HY-W053519 [0,1,0,1,0,0|2,0,0]=4 199 B9R1.138 [C@H]1(O)C(=O)OCC1(C)C HY-W010396 [0,1,0,1,0,0|2,0,0]=4