0 B7R1.2 CC1=CC(=O)CC1 HY-W013014 [0,0,0,0,0,0|0,0,0]=0 1 B7R1.2 CC1=CC(N)=NN1 HY-75637 [0,0,0,0,0,0|3,0,0]=3 2 B7R1.2 CC1=CC(N)=NO1 HY-W041676 [0,0,0,0,0,0|3,0,0]=3 3 B7R1.2 CC1=CCC(=O)O1 HY-N0548 [0,0,0,0,0,0|1,0,1]=2 4 B7R1.2 CC1=CN=C(N)S1 HY-WAA0093 [0,0,0,0,0,0|3,0,1]=4 5 B7R1.2 CC1CCC(=O)O1 HY-W015938 [0,0,0,0,0,0|1,0,1]=2 6 B7R1.2 CN1CCC(O)C1 HY-I0708 [0,0,0,0,0,0|1,0,3]=4 7 B7R1.2 O=C1C=CC(=O)N1 HY-W007324 [0,0,0,0,0,0|2,0,2]=4 8 B7R1.2 O=C1CCC(=O)C1 HY-75355 [0,0,0,0,0,0|1,0,1]=2 9 B7R1.2 O=C1CCC(=O)N1 HY-41877 [0,0,0,0,0,0|2,0,0]=2 10 B7R1.2 O=C1CCC(=O)O1 HY-79369 [0,0,0,0,0,0|2,0,0]=2 11 B7R1.2 O=C1CNC(=S)N1 HY-W012896 [0,0,0,0,0,0|3,0,0]=3 12 B7R1.2 O=C1CSC(=O)N1 HY-59272 [0,0,0,0,0,0|3,0,0]=3 13 B7R1.2 O=C1CSC(=S)N1 HY-W010365 [0,0,0,0,0,0|3,0,0]=3 14 B7R1.2 O=C1C[C@H](O)CN1 HY-W002597 [0,0,0,0,0,0|2,0,2]=4 15 B6R1.2 BrC1=CSC=C1 HY-59299 [1,0,0,0,0,0|2,0,1]=4 16 B6R1.2 CC1=CC=CS1 HY-W010615 [1,0,0,0,0,0|1,0,1]=3 17 B6R1.2 CC1=CNN=C1 HY-B0876A [1,0,0,0,0,0|2,0,1]=4 18 B6R1.2 CC1=NNC=C1 HY-66054 [1,0,0,0,0,0|2,0,0]=3 19 B6R1.2 CN1C=CN=C1 HY-59137 [1,0,0,0,0,0|2,0,1]=4 20 B6R1.2 CN1CCCC1 HY-128383 [1,0,0,0,0,0|1,0,2]=4 21 B6R1.2 N=C1CCCS1 HY-W015798 [1,0,0,0,0,0|2,0,1]=4 22 B6R1.2 NC1=NOC=C1 HY-W007329 [1,0,0,0,0,0|3,0,0]=4 23 B6R1.2 O=C1C=CCC1 HY-W010643 [1,0,0,0,0,0|0,0,0]=1 24 B6R1.2 O=C1C=CCO1 HY-W008270 [1,0,0,0,0,0|1,0,0]=2 25 B6R1.2 O=C1CCOC1 HY-33900 [1,0,0,0,0,0|1,0,1]=3 26 B6R1.2 O=C1CCSC1 HY-W010594 [1,0,0,0,0,0|1,0,1]=3 27 B6R1.2 O=C1NCCN1 HY-W031536 [1,0,0,0,0,0|2,0,1]=4 28 B8R1.1 CC1=CC(CO)=NO1 HY-W012937 [0,1,0,0,0,0|2,0,1]=4 29 B8R1.1 CC1=CC=C(C=O)O1 HY-Y0543 [0,1,0,0,0,0|1,0,2]=4 30 B8R1.1 CC1=CC=C(C=O)S1 HY-34465 [0,1,0,0,0,0|1,0,2]=4 31 B8R1.1 CCC1CCC(=O)O1 HY-W015892 [0,1,0,0,0,0|1,0,1]=3 32 B8R1.1 CN1C=C(C=O)C=N1 HY-69052 [0,1,0,0,0,0|2,0,1]=4 33 B8R1.18 CC1=CC(=O)C(C)O1 HY-W010553 [0,1,0,0,0,0|1,0,0]=2 34 B8R1.18 CC1=CC(=O)OC1=O HY-78035 [0,1,0,0,0,0|1,0,1]=3 35 B8R1.18 CC1=CC(C)=NN1C HY-N7086 [0,1,0,0,0,0|3,0,0]=4 36 B8R1.18 CC1CC(=O)OC1=O HY-Z0059 [0,1,0,0,0,0|2,0,0]=3 37 B8R1.18 CN1CC(=O)N=C1N HY-B0504 [0,1,0,0,0,0|3,0,0]=4 38 B8R1.18 CN1CC(=O)N=C1N HY-B0504R [0,1,0,0,0,0|3,0,0]=4 39 B8R1.18 CN1CC(=O)NC1=O HY-113382 [0,1,0,0,0,0|3,0,0]=4 40 B8R1.18 CN1SC(Cl)=CC1=O HY-W017982 [0,1,0,0,0,0|3,0,0]=4 41 B8R1.18 NN1CC(=O)NC1=O HY-23506 [0,1,0,0,0,0|3,0,0]=4 42 B8R1.18 NN1CC(=O)NC1=O HY-Y0469 [0,1,0,0,0,0|3,0,0]=4 43 B8R1.18 NN1CC(=O)NC1=O HY-Y0469R [0,1,0,0,0,0|3,0,0]=4 44 B8R1.18 O=C1C=C(Br)C(=O)N1 HY-W076794 [0,1,0,0,0,0|2,0,1]=4 45 B8R1.50 CC1=C(O)C(=O)CO1 HY-W012927 [0,1,0,0,0,0|1,0,0]=2 46 B8R1.50 CC1=NNC(C)=C1Br HY-W016754 [0,1,0,0,0,0|3,0,0]=4 47 B8R1.50 CC1=NOC(N)=C1Cl HY-70065 [0,1,0,0,0,0|3,0,0]=4 48 B8R1.50 O=C1CCC(=O)N1Br HY-Y0775 [0,1,0,0,0,0|2,0,0]=3 49 B8R1.50 O=C1CCC(=O)N1Cl HY-Y0532 [0,1,0,0,0,0|2,0,0]=3 50 B8R1.50 O=C1CCC(=O)N1I HY-ER017 [0,1,0,0,0,0|2,0,0]=3 51 B8R1.50 O=C1CCC(=O)N1O HY-Y0623 [0,1,0,0,0,0|2,0,0]=3 52 B8R1.50 O=C1SSC(Cl)=C1Cl HY-W016149 [0,1,0,0,0,0|3,0,0]=4 53 B6R0.1 C=CCC(=O)OC HY-W105369 [0,0,1,0,0,0|1,0,2]=4 54 B6R0.1 CCOC(=O)CN HY-76204 [0,0,1,0,0,0|2,0,1]=4 55 B6R0.2 CC(=O)\C=C(\C)[O-] HY-W020952 [0,0,1,0,0,0|1,0,0]=2 56 B6R0.2 CC(C)CC(=O)O HY-W012980 [0,0,1,0,0,0|1,0,2]=4 57 B6R0.2 CC(C)CC(N)=O HY-B1229 [0,0,1,0,0,0|1,0,2]=4 58 B6R0.2 CC(C)C[13C](=O)O HY-W012980S1 [0,0,1,0,0,0|1,0,2]=4 59 B6R0.2 CN(C)CC(=O)O HY-W001158 [0,0,1,0,0,0|2,0,1]=4 60 B6R0.2 CN(C)CC(=O)O HY-Y0511 [0,0,1,0,0,0|2,0,1]=4 61 B6R0.2 CN(C)CC(=O)O HY-Y0511R [0,0,1,0,0,0|2,0,1]=4 62 B6R0.4 C=CCCC(=O)O HY-Y0624 [0,0,1,0,0,0|1,0,1]=3 63 B6R0.4 CCCCC(N)=O HY-W144037 [0,0,1,0,0,0|1,0,1]=3 64 B6R0.4 CCNCC(=O)O HY-W141879 [0,0,1,0,0,0|2,0,1]=4 65 B6R0.4 CCOCC(=O)O HY-W027555 [0,0,1,0,0,0|2,0,1]=4 66 B6R0.4 CSCCC(=O)O HY-101401 [0,0,1,0,0,0|2,0,0]=3 67 B6R0.4 C\C=C\CC(=O)O HY-W088501 [0,0,1,0,0,0|1,0,1]=3 68 B6R0.4 NCCCC(=O)O HY-N0067 [0,0,1,0,0,0|2,0,1]=4 69 B6R0.4 NCCCC(=O)O HY-N0067R [0,0,1,0,0,0|2,0,1]=4 70 B6R0.4 O=CNCC(=O)O HY-128735 [0,0,1,0,0,0|3,0,0]=4 71 B8R1.3 CC1=CC=C(N)C=N1 HY-66048 [0,0,0,0,0,1|1,0,2]=4 72 B8R1.3 CC1=CN=C(Br)C=C1 HY-W007353 [0,0,0,0,0,1|1,0,2]=4 73 B8R1.3 CC1=CN=C(C)C=N1 HY-34439 [0,0,0,0,0,1|2,0,1]=4 74 B8R1.3 CC1=CN=C(N)C=N1 HY-65255 [0,0,0,0,0,1|2,0,1]=4 75 B8R1.3 CC1=CNC(=O)C=C1 HY-W010566 [0,0,0,0,0,1|0,0,2]=3 76 B8R1.3 CC1=NN=C(Cl)C=C1 HY-W001297 [0,0,0,0,0,1|3,0,0]=4 77 B8R1.3 O=C1C=CC(=O)NN1 HY-59354 [0,0,0,0,0,1|3,0,0]=4 78 B8R1.3 O=C1C=CC(Br)=CN1 HY-59165 [0,0,0,0,0,1|1,0,2]=4 79 B8R1.3 O=C1C=CC(Cl)=CN1 HY-W008822 [0,0,0,0,0,1|1,0,2]=4 80 B8R1.3 O=C1CCC(=O)CC1 HY-W010554 [0,0,0,0,0,1|1,0,1]=3 81 B8R1.4 CC1=CC(Br)=CC=N1 HY-W007447 [0,0,0,0,0,1|1,0,2]=4 82 B8R1.4 CC1=CC(C)=O[Ru]O1 HY-W020958 [0,0,0,0,0,1|3,0,0]=4 83 B8R1.4 CC1=CC(Cl)=NC=C1 HY-W010423 [0,0,0,0,0,1|1,0,2]=4 84 B8R1.4 CC1=CC(N)=NC=C1 HY-W003969 [0,0,0,0,0,1|1,0,2]=4 85 B8R1.4 CC1CCN=C(N)C1 HY-138564 [0,0,0,0,0,1|1,0,2]=4 86 B8R1.4 O=C1C=C(O)C=CN1 HY-Y0426 [0,0,0,0,0,1|1,0,2]=4 87 B8R1.4 O=C1CCCC(=O)C1 HY-W007466 [0,0,0,0,0,1|1,0,1]=3 88 B8R1.4 O=C1CCCC(=O)N1 HY-I0466 [0,0,0,0,0,1|2,0,0]=3 89 B8R1.4 O=C1CCNC(=O)N1 HY-W012926 [0,0,0,0,0,1|2,0,0]=3 90 B8R1.4 O=C1COCC(=O)O1 HY-W074326 [0,0,0,0,0,1|2,0,0]=3 91 B5R0.1 C=CCC(=O)O HY-W068697 [1,0,1,0,0,0|1,0,1]=4 92 B5R0.1 CC(=O)CCO HY-W051287 [1,0,1,0,0,0|1,0,1]=4 93 B5R0.1 CC(C)=CC=O HY-34409 [1,0,1,0,0,0|0,0,0]=2 94 B5R0.1 CC(C)=CCO HY-W013035 [1,0,1,0,0,0|0,0,2]=4 95 B5R0.1 CCCC(N)=O HY-W088319 [1,0,1,0,0,0|1,0,0]=3 96 B5R0.1 CCOC(N)=O HY-B1207 [1,0,1,0,0,0|2,0,0]=4 97 B5R0.1 CCOC(N)=O HY-B1207R [1,0,1,0,0,0|2,0,0]=4 98 B5R0.1 CN(C)CC=O HY-100061A [1,0,1,0,0,0|1,0,1]=4 99 B5R0.1 CNCC(=O)O HY-101037 [1,0,1,0,0,0|2,0,0]=4 100 B5R0.1 CNCC(=O)O HY-101037R [1,0,1,0,0,0|2,0,0]=4 101 B5R0.1 COCC(=O)O HY-Y1009 [1,0,1,0,0,0|2,0,0]=4 102 B5R0.1 C\C=C\C(=O)O HY-Y1644 [1,0,1,0,0,0|1,0,0]=3 103 B5R0.1 NCCC(=O)O HY-N0230 [1,0,1,0,0,0|2,0,0]=4 104 B5R0.2 CC\C=C/CO HY-W030347 [1,0,1,0,0,0|0,0,2]=4 105 B5R0.2 CC\C=C\C=O HY-W111375 [1,0,1,0,0,0|0,0,0]=2 106 B5R0.3 CCC(=O)CO HY-W005327 [1,0,1,0,0,0|1,0,1]=4 107 B5R0.3 CCC(=O)O[Na] HY-B1773A [1,0,1,0,0,0|2,0,0]=4 108 B5R0.3 CCC(C)C=O HY-W020678 [1,0,1,0,0,0|0,0,1]=3 109 B5R0.3 CC[13C](=O)O[Na] HY-B1773AS [1,0,1,0,0,0|2,0,0]=4 110 B5R0.3 COC(=O)CN HY-Y1789 [1,0,1,0,0,0|2,0,0]=4 111 B5R1.1 C1=CNN=C1 HY-76228 [2,0,0,0,0,0|2,0,0]=4 112 B5R1.1 C1=CON=C1 HY-W010649 [2,0,0,0,0,0|2,0,0]=4 113 B7R0.2 CCC(C)CC(=O)O HY-W010513 [0,1,1,0,0,0|0,0,2]=4 114 B7R0.2 CCC(C)CC(=O)O HY-W010513R [0,1,1,0,0,0|0,0,2]=4 115 B7R0.2 CCC(C)OC(C)=O HY-158759 [0,1,1,0,0,0|1,0,1]=4 116 B7R0.2 COC(=O)CC(C)=O HY-Y1298 [0,1,1,0,0,0|1,0,1]=4 117 B7R0.3 CO\C=C\C(=O)OC HY-W007972 [0,1,1,0,0,0|1,0,0]=3 118 B7R0.5 CCOC(=O)[C@@H](C)N HY-W017350 [0,1,1,0,0,0|1,0,1]=4 119 B7R0.5 CCOC(=O)[C@H](C)N HY-I0517 [0,1,1,0,0,0|1,0,1]=4 120 B7R0.7 CCOC(=O)CCN HY-Y1153 [0,1,1,0,0,0|1,0,1]=4 121 B7R0.10 CCC(=O)C(=O)O[Na] HY-W005355 [0,1,1,0,0,0|2,0,0]=4 122 B7R0.16 CC(C)C(=O)C(=O)O HY-W006057 [0,1,1,0,0,0|1,0,1]=4 123 B7R0.4 CC\C=C\CC(=O)O HY-W010532 [0,1,1,0,0,0|1,0,1]=4 124 B7R0.4 NCCCCC(=O)O HY-W015878 [0,1,1,0,0,0|1,0,1]=4 125 B7R0.4 O=C(Cl)CCCCBr HY-43538 [0,1,1,0,0,0|1,0,1]=4 126 B7R0.4 O=C(O)CCCCBr HY-W016456 [0,1,1,0,0,0|1,0,1]=4 127 B7R0.6 CC(=O)CCC(=O)O HY-Y0839 [0,1,1,0,0,0|1,0,0]=3 128 B7R0.6 CC(=O)NCC(=O)O HY-Y0069 [0,1,1,0,0,0|2,0,0]=4 129 B7R0.6 CC(C)CCC(=O)O HY-W015882 [0,1,1,0,0,0|0,0,2]=4 130 B7R0.6 CC(C)CCC(=O)O HY-W015882R [0,1,1,0,0,0|0,0,2]=4 131 B7R0.6 O=C(O)CCC(=O)O HY-N0420 [0,1,1,0,0,0|2,0,0]=4 132 B7R0.6 O=C(O)CCC(=O)O HY-N0420R [0,1,1,0,0,0|2,0,0]=4 133 B7R0.6 O=C([O-])CCC(=O)[O-] HY-W105775 [0,1,1,0,0,0|2,0,0]=4 134 B7R0.6 O=[13C](O)CC[13C](=O)O HY-N0420S3 [0,1,1,0,0,0|2,0,0]=4 135 B7R1.1 O=CC1=CC=CS1 HY-W012941 [1,1,0,0,0,0|1,0,1]=4 136 B7R1.1 O=CC1=CNC=C1 HY-59307 [1,1,0,0,0,0|1,0,1]=4 137 B7R1.1 OCC1=CC=CS1 HY-34751 [1,1,0,0,0,0|1,0,1]=4 138 B7R1.1 OCC1=COC=C1 HY-W007708 [1,1,0,0,0,0|1,0,1]=4 139 B7R1.4 CC1=CNN=C1C HY-W019334 [1,1,0,0,0,0|2,0,0]=4 140 B7R1.4 CN1CCCC1=O HY-Y1275 [1,1,0,0,0,0|1,0,1]=4 141 B7R1.4 CN1CCNC1=O HY-W005507 [1,1,0,0,0,0|2,0,0]=4 142 B7R1.4 CN1SC=CC1=O HY-W010243 [1,1,0,0,0,0|2,0,0]=4 143 B7R1.4 CN1SC=CC1=O HY-W010520 [1,1,0,0,0,0|2,0,0]=4 144 B7R1.4 NC1CCSC1=O HY-101404 [1,1,0,0,0,0|1,0,1]=4 145 B7R1.4 N[C@@H]1CONC1=O HY-B0030 [1,1,0,0,0,0|2,0,0]=4 146 B7R1.4 N[C@@H]1CONC1=O HY-B0030R [1,1,0,0,0,0|2,0,0]=4 147 B7R1.4 N[C@H]1CCSC1=O HY-101404A [1,1,0,0,0,0|1,0,1]=4 148 B7R1.4 N[C@H]1CONC1=O HY-B1122 [1,1,0,0,0,0|2,0,0]=4 149 B7R1.4 [C@H]1(N)CCOC1=O HY-W015800 [1,1,0,0,0,0|1,0,1]=4 150 B9R1.1 CC1=CC=C(C=O)C=C1 HY-W012860 [0,1,0,0,0,1|0,0,2]=4 151 B9R1.10 CC1(C)CCC(=O)CC1 HY-W002564 [0,1,0,0,0,1|0,0,2]=4 152 B9R1.10 CC1(O)CCC(=O)CC1 HY-W036733 [0,1,0,0,0,1|0,0,2]=4 153 B9R1.69 CC1=C(N)NC(=O)N=C1 HY-W008091 [0,1,0,0,0,1|1,0,1]=4 154 B9R1.69 CC1=C(N)NC(=O)N=C1 HY-W008091R [0,1,0,0,0,1|1,0,1]=4 155 B9R1.69 CC1=CNC(=O)NC1=O HY-W010450 [0,1,0,0,0,1|1,0,1]=4 156 B9R1.69 CC1=NNC(=O)NC1=O HY-136559 [0,1,0,0,0,1|2,0,0]=4 157 B9R1.69 CC1CN(C)CCC1=O HY-76718 [0,1,0,0,0,1|1,0,1]=4 158 B9R1.69 CC1CNC(=O)NC1=O HY-N6787 [0,1,0,0,0,1|1,0,1]=4 159 B9R1.69 [15NH]1C=C([13CH3])C(=O)[15NH]C1=O HY-W747214 [0,1,0,0,0,1|1,0,1]=4 160 B9R1.2 CC1=CC(C=O)=CC=C1 HY-78086 [0,1,0,0,0,1|0,0,2]=4 161 B9R1.3 CC1=C(O)C(=O)C=CO1 HY-W012788 [0,1,0,0,0,1|0,0,2]=4 162 B9R1.3 O=C1CCCC(=O)C1Br HY-W027690 [0,1,0,0,0,1|1,0,1]=4 163 B9R1.34 CC1=CC(=O)C=C(C)O1 HY-W010469 [0,1,0,0,0,1|0,0,2]=4 164 B9R1.34 CC1=CC(=O)NC(=O)N1 HY-Y1125 [0,1,0,0,0,1|1,0,1]=4 165 B9R1.34 CC1=CC(=O)NC(=S)N1 HY-B0513 [0,1,0,0,0,1|1,0,1]=4 166 B9R1.66 CC1(C)CCCC(=O)C1 HY-79034 [0,1,0,0,0,1|0,0,2]=4 167 B9R1.66 CC1(O)CCOC(=O)C1 HY-107855 [0,1,0,0,0,1|0,0,2]=4 168 B9R1.66 C[C@@]1(O)CCOC(=O)C1 HY-135700 [0,1,0,0,0,1|0,0,2]=4 169 B9R1.37 CC1=C(O)C(=O)C(C)O1 HY-N7093 [0,2,0,0,0,0|1,0,0]=3 170 B7R1.3 O=C1C=CCCN1 HY-W006454 [0,0,1,1,0,0|1,0,0]=3 171 B7R1.3 O=C1CCCCN1 HY-W042193 [0,0,1,1,0,0|1,0,1]=4 172 B7R1.3 O=C1CCCCO1 HY-W012997 [0,0,1,1,0,0|1,0,1]=4 173 B7R1.18 O=C(O)C1CNC1 HY-Y0530 [0,0,1,1,0,0|2,0,0]=4 174 B5R0.5 C=C(C)C(N)=O HY-W020027 [0,0,1,0,1,0|1,0,1]=4 175 B5R0.5 CC(=O)C(=O)O HY-Y0781 [0,0,1,0,1,0|2,0,0]=4 176 B5R0.5 CC(=O)C(=O)O HY-Y0781R [0,0,1,0,1,0|2,0,0]=4 177 B5R0.5 CC(=O)N(C)C HY-W042416 [0,0,1,0,1,0|1,0,0]=3 178 B5R0.5 CC(=O)[13C](=O)O HY-Y0781S1 [0,0,1,0,1,0|2,0,0]=4 179 B5R0.5 [2H]N(C)C(C)=O HY-W020018S1 [0,0,1,0,1,0|2,0,0]=4 180 B5R1.2 O=C1CCO1 HY-107931 [1,0,0,0,1,0|1,0,0]=3 181 B5R1.2 O=C1COC1 HY-76440 [1,0,0,0,1,0|1,0,1]=4 182 B9R1.48 O=C1CCCCC(=O)C1 HY-W002860 [0,0,0,0,0,2|1,0,1]=4