0 B7R1.3 IC1=CC=CC=C1 HY-Y0747 [0,0,0,0,0,0|1,0,3]=4 1 B7R1.3 IC1=CC=CC=N1 HY-W004126 [0,0,0,0,0,0|2,0,2]=4 2 B7R1.3 O=C1C=CC=CN1 HY-Y0191 [0,0,0,0,0,0|1,0,2]=3 3 B7R1.3 O=C1C=CCCN1 HY-W006454 [0,0,0,0,0,0|1,0,0]=1 4 B7R1.3 O=C1CCCCN1 HY-W042193 [0,0,0,0,0,0|1,0,1]=2 5 B7R1.3 O=C1CCCCO1 HY-W012997 [0,0,0,0,0,0|1,0,1]=2 6 B7R1.3 O=C1CCOCC1 HY-76487 [0,0,0,0,0,0|1,0,2]=3 7 B7R1.3 O=C1CCSCC1 HY-W002007 [0,0,0,0,0,0|1,0,2]=3 8 B7R1.3 O=C1CNCCN1 HY-20128 [0,0,0,0,0,0|2,0,1]=3 9 B7R1.3 OC1=CC=CN=C1 HY-Y1129 [0,0,0,0,0,0|1,0,3]=4 10 B7R1.3 OC1CCCCC1 HY-Y1217 [0,0,0,0,0,0|0,0,4]=4 11 B6R1.1 C1=CC=NN=C1 HY-W007494 [1,0,0,0,0,0|2,0,1]=4 12 B6R1.1 C1=CN=CN=C1 HY-Y0519 [1,0,0,0,0,0|2,0,1]=4 13 B6R1.1 C1CSCSC1 HY-W001189 [1,0,0,0,0,0|2,0,1]=4 14 B8R1.2 O=NC1=CC=CC=C1 HY-121641 [0,1,0,0,0,0|0,0,3]=4 15 B8R1.2 O=NC1=NC=CC=C1 HY-136590 [0,1,0,0,0,0|1,0,2]=4 16 B8R1.2 O=[As]C1=CC=CC=C1 HY-131901 [0,1,0,0,0,0|0,0,3]=4 17 B8R1.3 CC1=CNC(=O)C=C1 HY-W010566 [0,1,0,0,0,0|1,0,2]=4 18 B8R1.3 O=C1C=CC(=O)NN1 HY-59354 [0,1,0,0,0,0|2,0,1]=4 19 B8R1.3 O=C1C=CC(Br)=CN1 HY-59165 [0,1,0,0,0,0|1,0,2]=4 20 B8R1.3 O=C1C=CC(Cl)=CN1 HY-W008822 [0,1,0,0,0,0|1,0,2]=4 21 B8R1.3 O=C1CCC(=O)CC1 HY-W010554 [0,1,0,0,0,0|0,0,3]=4 22 B8R1.4 CC1CCN=C(N)C1 HY-138564 [0,1,0,0,0,0|2,0,1]=4 23 B8R1.4 NC1=NC(=O)C=CN1 HY-W002272 [0,1,0,0,0,0|2,0,1]=4 24 B8R1.4 O=C1C=C(O)C=CN1 HY-Y0426 [0,1,0,0,0,0|1,0,2]=4 25 B8R1.4 O=C1C=CC=C(O)N1 HY-W036553 [0,1,0,0,0,0|1,0,2]=4 26 B8R1.4 O=C1C=CNC(=O)N1 HY-I0960 [0,1,0,0,0,0|2,0,1]=4 27 B8R1.4 O=C1C=CNC(=O)N1 HY-I0960R [0,1,0,0,0,0|2,0,1]=4 28 B8R1.4 O=C1C=CNC(=S)N1 HY-B0503 [0,1,0,0,0,0|2,0,1]=4 29 B8R1.4 O=C1CCCC(=O)C1 HY-W007466 [0,1,0,0,0,0|0,0,1]=2 30 B8R1.4 O=C1CCCC(=O)N1 HY-I0466 [0,1,0,0,0,0|1,0,0]=2 31 B8R1.4 O=C1CCNC(=O)N1 HY-W012926 [0,1,0,0,0,0|2,0,0]=3 32 B8R1.4 O=C1COCC(=O)O1 HY-W074326 [0,1,0,0,0,0|2,0,0]=3 33 B8R1.4 O=[13C]1[13CH]=[13CH][15NH][13C](=O)[15NH]1 HY-I0960S3 [0,1,0,0,0,0|2,0,1]=4 34 B8R1.5 CC1CCCCC1=O HY-W010549 [0,1,0,0,0,0|0,0,2]=3 35 B8R1.5 NC1CCCNC1=O HY-21088 [0,1,0,0,0,0|1,0,1]=3 36 B8R1.5 N[C@H]1CCCNC1=O HY-W003592A [0,1,0,0,0,0|1,0,1]=3 37 B8R1.5 O=C1C=COC=C1O HY-N1997 [0,1,0,0,0,0|1,0,2]=4 38 B8R1.5 O=C1CCCCC1=O HY-W007347 [0,1,0,0,0,0|0,0,1]=2 39 B6R0.1 C=CCC(=O)OC HY-W105369 [0,0,1,0,0,0|1,0,2]=4 40 B6R0.1 CCCC(=O)O[Na] HY-B0350A [0,0,1,0,0,0|2,0,0]=3 41 B6R0.1 CCOC(=O)CN HY-76204 [0,0,1,0,0,0|2,0,1]=4 42 B6R0.1 COC(=O)CCN HY-W007648 [0,0,1,0,0,0|2,0,1]=4 43 B6R0.1 COC(=O)CCO HY-42569 [0,0,1,0,0,0|2,0,1]=4 44 B6R0.1 O=C(CCO)O[Na] HY-W095705A [0,0,1,0,0,0|3,0,0]=4 45 B6R0.4 C=CCCC(=O)O HY-Y0624 [0,0,1,0,0,0|1,0,1]=3 46 B6R0.4 CCCCC(N)=O HY-W144037 [0,0,1,0,0,0|1,0,1]=3 47 B6R0.4 CCNCC(=O)O HY-W141879 [0,0,1,0,0,0|2,0,1]=4 48 B6R0.4 CCOCC(=O)O HY-W027555 [0,0,1,0,0,0|2,0,1]=4 49 B6R0.4 CC\C=C\C(=O)O HY-W061674 [0,0,1,0,0,0|1,0,0]=2 50 B6R0.4 CSCCC(=O)O HY-101401 [0,0,1,0,0,0|2,0,1]=4 51 B6R0.4 C\C=C\CC(=O)O HY-W088501 [0,0,1,0,0,0|1,0,2]=4 52 B6R0.4 NCCCC(=O)O HY-N0067 [0,0,1,0,0,0|2,0,0]=3 53 B6R0.4 NCCCC(=O)O HY-N0067R [0,0,1,0,0,0|2,0,0]=3 54 B6R0.4 NC\C=C\C(=O)O HY-100800 [0,0,1,0,0,0|2,0,0]=3 55 B6R0.6 C(CO)=CCCC HY-W015936 [0,0,1,0,0,0|0,0,2]=3 56 B6R0.6 C=CCCCCO HY-W012995 [0,0,1,0,0,0|0,0,2]=3 57 B6R0.6 CCC\C=C\C=O HY-128429 [0,0,1,0,0,0|0,0,0]=1 58 B6R0.6 CC\C=C/CCO HY-W010607 [0,0,1,0,0,0|2,0,1]=4 59 B6R0.6 C\C=C\C=C\CO HY-W017690 [0,0,1,0,0,0|2,0,1]=4 60 B6R1.2 BrC1=CSC=C1 HY-59299 [0,0,0,0,1,0|2,0,1]=4 61 B6R1.2 CC1=CC=CS1 HY-W010615 [0,0,0,0,1,0|2,0,1]=4 62 B6R1.2 CC1=NNC=C1 HY-66054 [0,0,0,0,1,0|3,0,0]=4 63 B6R1.2 CN1CCCC1 HY-128383 [0,0,0,0,1,0|2,0,1]=4 64 B6R1.2 N=C1CCCS1 HY-W015798 [0,0,0,0,1,0|2,0,0]=3 65 B6R1.2 NC1=NOC=C1 HY-W007329 [0,0,0,0,1,0|3,0,0]=4 66 B6R1.2 O=C1C=CCC1 HY-W010643 [0,0,0,0,1,0|0,0,0]=1 67 B6R1.2 O=C1C=CCO1 HY-W008270 [0,0,0,0,1,0|1,0,0]=2 68 B6R1.2 O=C1CCOC1 HY-33900 [0,0,0,0,1,0|1,0,1]=3 69 B6R1.2 O=C1CCSC1 HY-W010594 [0,0,0,0,1,0|1,0,1]=3 70 B6R1.2 O=C1NCCN1 HY-W031536 [0,0,0,0,1,0|2,0,0]=3 71 B6R1.2 SC1=NCCN1 HY-W010593 [0,0,0,0,1,0|2,1,0]=4 72 B8R1.22 O=C1C=CC=CC=C1 HY-W035904 [0,0,0,0,0,1|0,0,3]=4 73 B8R1.22 O=C1CCCCCN1 HY-W010542 [0,0,0,0,0,1|0,0,2]=3 74 B8R1.22 O=C1CCCCCO1 HY-W015891 [0,0,0,0,0,1|0,0,2]=3 75 B8R1.22 O=C1CCCCCO1 HY-W392100B [0,0,0,0,0,1|0,0,2]=3 76 B8R1.22 O=C1CCCNCC1 HY-W001845 [0,0,0,0,0,1|0,0,2]=3 77 B5R0.1 C=CCC(=O)O HY-W068697 [1,0,1,0,0,0|1,0,1]=4 78 B5R0.1 CC(=O)CCO HY-W051287 [1,0,1,0,0,0|1,0,1]=4 79 B5R0.1 CC(=O)NCO HY-W024564 [1,0,1,0,0,0|2,0,0]=4 80 B5R0.1 CC(C)=CC=O HY-34409 [1,0,1,0,0,0|2,0,0]=4 81 B5R0.1 CC(C)=CCO HY-W013035 [1,0,1,0,0,0|2,0,0]=4 82 B5R0.1 CCCC(N)=O HY-W088319 [1,0,1,0,0,0|1,0,0]=3 83 B5R0.1 CCOC(N)=O HY-B1207 [1,0,1,0,0,0|2,0,0]=4 84 B5R0.1 CCOC(N)=O HY-B1207R [1,0,1,0,0,0|2,0,0]=4 85 B5R0.1 CNCC(=O)O HY-101037 [1,0,1,0,0,0|2,0,0]=4 86 B5R0.1 CNCC(=O)O HY-101037R [1,0,1,0,0,0|2,0,0]=4 87 B5R0.1 COCC(=O)O HY-Y1009 [1,0,1,0,0,0|2,0,0]=4 88 B5R0.1 C\C=C\C(=O)O HY-Y1644 [1,0,1,0,0,0|1,0,0]=3 89 B5R0.1 NCCC(=O)O HY-N0230 [1,0,1,0,0,0|2,0,0]=4 90 B5R0.2 CC\C=C/CO HY-W030347 [1,0,1,0,0,0|0,0,2]=4 91 B5R0.2 CC\C=C\C=O HY-W111375 [1,0,1,0,0,0|0,0,0]=2 92 B5R0.3 CCC(=O)CO HY-W005327 [1,0,1,0,0,0|1,0,1]=4 93 B5R0.3 CCC(=O)O[Na] HY-B1773A [1,0,1,0,0,0|2,0,0]=4 94 B5R0.3 CC[13C](=O)O[Na] HY-B1773AS [1,0,1,0,0,0|2,0,0]=4 95 B5R0.3 COC(=O)CN HY-Y1789 [1,0,1,0,0,0|2,0,0]=4 96 B7R0.2 CC(O)CC(=O)O[Na] HY-W010452 [0,1,1,0,0,0|2,0,0]=4 97 B7R0.2 COC(=O)CC(C)=O HY-Y1298 [0,1,1,0,0,0|1,0,1]=4 98 B7R0.2 C[C@@H](O)CC(=O)O[Na] HY-W015851 [0,1,1,0,0,0|2,0,0]=4 99 B7R0.2 [13CH3][13C@@H](O)[13CH2][13C](=O)O[Na] HY-W015851S2 [0,1,1,0,0,0|2,0,0]=4 100 B7R0.2 [C@@H](C)(O)CC(=O)OC HY-W012885 [0,1,1,0,0,0|1,0,1]=4 101 B7R0.2 [C@H](C)(O)CC(=O)OC HY-W010507 [0,1,1,0,0,0|1,0,1]=4 102 B7R0.3 CCCCC(=O)NN HY-W012890 [0,1,1,0,0,0|2,0,0]=4 103 B7R0.3 COC(=O)CCCBr HY-W004701 [0,1,1,0,0,0|1,0,1]=4 104 B7R0.3 COC(=O)CCCN HY-79594 [0,1,1,0,0,0|1,0,1]=4 105 B7R0.3 CO\C=C\C(=O)OC HY-W007972 [0,1,1,0,0,0|1,0,0]=3 106 B7R0.5 CCCC(=O)C(=O)O HY-113098 [0,1,1,0,0,0|1,0,0]=3 107 B7R0.5 CCOC(=O)C(C)=O HY-Y1362 [0,1,1,0,0,0|1,0,1]=4 108 B7R0.5 CCOC(=O)C(N)=S HY-78216 [0,1,1,0,0,0|2,0,0]=4 109 B7R0.5 CCOC(=O)[C@@H](C)N HY-W017350 [0,1,1,0,0,0|1,0,1]=4 110 B7R0.5 CCOC(=O)[C@H](C)N HY-I0517 [0,1,1,0,0,0|1,0,1]=4 111 B7R0.7 CCOC(=O)CCN HY-Y1153 [0,1,1,0,0,0|1,0,1]=4 112 B7R0.10 CCC(=O)C(=O)O[Na] HY-W005355 [0,1,1,0,0,0|2,0,0]=4 113 B7R0.10 CCC(O)C(=O)O[Na] HY-W012790 [0,1,1,0,0,0|2,0,0]=4 114 B7R0.4 C#CCCCC(=O)O HY-Y0925 [0,1,1,0,0,0|1,0,1]=4 115 B7R0.4 CCC\C=C\C(=O)O HY-W010531 [0,1,1,0,0,0|1,0,0]=3 116 B7R0.4 CC\C=C\CC(=O)O HY-W010532 [0,1,1,0,0,0|1,0,0]=3 117 B7R0.4 C\C=C\C=C\C(=O)O HY-N0626 [0,1,1,0,0,0|1,0,1]=4 118 B7R0.4 C\C=C\C=C\C(=O)O HY-N0626R [0,1,1,0,0,0|1,0,1]=4 119 B7R0.4 C\C=C\C=C\C(=O)[O-] HY-N0626A [0,1,1,0,0,0|1,0,1]=4 120 B7R0.4 C\C=C\C=C\C(=O)[O-] HY-N0626AR [0,1,1,0,0,0|1,0,1]=4 121 B7R0.4 NCCCCC(=O)O HY-W015878 [0,1,1,0,0,0|1,0,1]=4 122 B7R0.4 NCCOCC(=O)O HY-140643 [0,1,1,0,0,0|2,0,0]=4 123 B7R0.4 NCCOCC(=O)O HY-140644 [0,1,1,0,0,0|2,0,0]=4 124 B7R0.4 O=C(Cl)CCCCBr HY-43538 [0,1,1,0,0,0|1,0,1]=4 125 B7R0.4 O=C(O)CCCCBr HY-W016456 [0,1,1,0,0,0|1,0,1]=4 126 B7R0.4 O=C(O)COCCBr HY-130163 [0,1,1,0,0,0|2,0,0]=4 127 B7R0.4 O=C(O)COCCS HY-140730 [0,1,1,0,0,0|2,0,0]=4 128 B7R0.6 CC(C)CCC(=O)O HY-W015882 [0,1,1,0,0,0|1,0,1]=4 129 B7R0.6 CC(C)CCC(=O)O HY-W015882R [0,1,1,0,0,0|1,0,1]=4 130 B7R0.1 C(C=O)=C/C=CCC HY-W012952 [0,1,1,0,0,0|0,0,1]=3 131 B7R0.1 C=CCCCN=C=S HY-W269799 [0,1,1,0,0,0|0,1,1]=4 132 B7R0.1 C=CCSSCC=C HY-W015635 [0,1,1,0,0,0|2,0,0]=4 133 B7R0.1 CCCC\C=C\C=O HY-W127398 [0,1,1,0,0,0|0,0,0]=2 134 B7R1.1 O=CC1=CC=CS1 HY-W012941 [0,1,0,0,1,0|1,0,1]=4 135 B7R1.1 O=CC1=CNC=C1 HY-59307 [0,1,0,0,1,0|1,0,1]=4 136 B7R1.2 CC1=CC(=O)CC1 HY-W013014 [0,1,0,0,1,0|0,0,0]=2 137 B7R1.2 CC1=CCC(=O)O1 HY-N0548 [0,1,0,0,1,0|1,0,1]=4 138 B7R1.2 CC1CCC(=O)O1 HY-W015938 [0,1,0,0,1,0|1,0,0]=3 139 B7R1.2 O=C1C=CC(=O)N1 HY-W007324 [0,1,0,0,1,0|1,0,1]=4 140 B7R1.2 O=C1CCC(=O)C1 HY-75355 [0,1,0,0,1,0|0,0,1]=3 141 B7R1.2 O=C1CCC(=O)N1 HY-41877 [0,1,0,0,1,0|1,0,0]=3 142 B7R1.2 O=C1CCC(=O)O1 HY-79369 [0,1,0,0,1,0|1,0,0]=3 143 B7R1.2 O=C1CNC(=S)N1 HY-W012896 [0,1,0,0,1,0|2,0,0]=4 144 B7R1.2 O=C1CSC(=O)N1 HY-59272 [0,1,0,0,1,0|2,0,0]=4 145 B7R1.2 O=C1CSC(=S)N1 HY-W010365 [0,1,0,0,1,0|2,0,0]=4 146 B7R1.2 O=C1C[C@H](O)CN1 HY-W002597 [0,1,0,0,1,0|1,0,0]=3 147 B7R1.4 CN1CCCC1=O HY-Y1275 [0,1,0,0,1,0|1,0,0]=3 148 B7R1.4 CN1CCNC1=O HY-W005507 [0,1,0,0,1,0|2,0,0]=4 149 B7R1.4 CN1SC=CC1=O HY-W010243 [0,1,0,0,1,0|2,0,0]=4 150 B7R1.4 CN1SC=CC1=O HY-W010520 [0,1,0,0,1,0|2,0,0]=4 151 B7R1.4 NC1CCSC1=O HY-101404 [0,1,0,0,1,0|1,0,0]=3 152 B7R1.4 N[C@@H]1CONC1=O HY-B0030 [0,1,0,0,1,0|2,0,0]=4 153 B7R1.4 N[C@@H]1CONC1=O HY-B0030R [0,1,0,0,1,0|2,0,0]=4 154 B7R1.4 N[C@H]1CCSC1=O HY-101404A [0,1,0,0,1,0|1,0,0]=3 155 B7R1.4 N[C@H]1CONC1=O HY-B1122 [0,1,0,0,1,0|2,0,0]=4 156 B7R1.4 [C@H]1(N)CCOC1=O HY-W015800 [0,1,0,0,1,0|1,0,0]=3 157 B7R1.14 O=S1(=O)CCCN1 HY-W001194 [0,1,0,0,1,0|2,0,0]=4 158 B9R1.5 N[C@H]1CCCCNC1=O HY-W015366 [0,1,0,0,0,1|0,0,2]=4 159 B9R1.48 O=C1CCCCC(=O)C1 HY-W002860 [0,1,0,0,0,1|0,0,1]=3 160 B9R1.6 O=C(O)C1=CCCNC1 HY-100809 [0,2,0,0,0,0|1,0,1]=4 161 B9R1.6 O=C(O)C1=CCCNC1 HY-N2482A [0,2,0,0,0,0|1,0,1]=4 162 B9R1.6 O=C(O)C1=CCNCC1 HY-100810 [0,2,0,0,0,0|1,0,1]=4 163 B9R1.10 CC1(C)CCC(=O)CC1 HY-W002564 [0,2,0,0,0,0|0,0,2]=4 164 B9R1.10 CC1(O)CCC(=O)CC1 HY-W036733 [0,2,0,0,0,0|0,0,2]=4 165 B9R1.69 CC1CNC(=O)NC1=O HY-N6787 [0,2,0,0,0,0|2,0,0]=4 166 B9R1.3 O=C1CCCC(=O)C1Br HY-W027690 [0,2,0,0,0,0|0,0,1]=3 167 B9R1.66 CC1(C)CCCC(=O)C1 HY-79034 [0,2,0,0,0,0|0,0,2]=4 168 B9R1.66 CC1(O)CCOC(=O)C1 HY-107855 [0,2,0,0,0,0|1,0,1]=4 169 B9R1.66 C[C@@]1(O)CCOC(=O)C1 HY-135700 [0,2,0,0,0,0|1,0,1]=4 170 B7R1.18 O=C(O)[C@@H]1CCN1 HY-W050044 [0,0,1,1,0,0|2,0,0]=4 171 B7R1.18 O=C(O)[C@H]1CCN1 HY-W017755 [0,0,1,1,0,0|2,0,0]=4 172 B7R1.20 O=C(O)CC1CC1 HY-W010610 [0,0,1,1,0,0|1,0,1]=4 173 B5R1.1 C1=CNN=C1 HY-76228 [1,0,0,0,1,0|2,0,0]=4 174 B5R1.1 C1=CON=C1 HY-W010649 [1,0,0,0,1,0|2,0,0]=4 175 B5R1.2 O=C1CCO1 HY-107931 [0,0,0,0,2,0|1,0,0]=3 176 B5R1.2 O=C1COC1 HY-76440 [0,0,0,0,2,0|1,0,0]=3 177 B5R1.2 OC1CCC1 HY-W013042 [0,0,0,0,2,0|0,0,2]=4