0 B7R0.2 CC[C@H](C)CC(O)=O AC181465 [0,0,0,0,0,0|0,0,0]=0 1 B6R0.1 CCC(C)CNC AC010501 [1,0,0,0,0,0|2,0,0]=3 2 B6R0.1 CCC(C)CNC AC010533 [1,0,0,0,0,0|2,0,0]=3 3 B6R0.1 CCCC(C)NC AC010486 [1,0,0,0,0,0|2,0,1]=4 4 B6R0.1 CCCC(C)NC AC010524 [1,0,0,0,0,0|2,0,1]=4 5 B6R0.2 CC(C)CB(O)O AC090213 [1,0,0,0,0,0|1,0,1]=3 6 B6R0.2 CC(C)CB(O)O LN00119640 [1,0,0,0,0,0|1,0,1]=3 7 B6R0.2 CC(C)CC(N)=O HY-B1229 [1,0,0,0,0,0|1,0,0]=2 8 B6R0.2 CN(C)CC(O)=O AC130146 [1,0,0,0,0,0|1,0,0]=2 9 B6R0.2 CN(C)CC(O)=O AC130178 [1,0,0,0,0,0|1,0,0]=2 10 B6R0.2 C[C@@H](CC(=O)O)N LN01357699 [1,0,0,0,0,0|1,0,0]=2 11 B6R0.2 C[C@H](N)CC(O)=O AC130275 [1,0,0,0,0,0|1,0,0]=2 12 B6R0.4 CC(=O)CCCCl AC511746 [1,0,0,0,0,0|2,0,0]=3 13 B6R0.4 CC(=O)OCCBr AC511000 [1,0,0,0,0,0|3,0,0]=4 14 B6R0.4 CCCCB(O)O AC090160 [1,0,0,0,0,0|1,0,1]=3 15 B6R0.4 CCCOC(N)=O AC512151 [1,0,0,0,0,0|2,0,0]=3 16 B6R0.4 COCCC(O)=O AC100057 [1,0,0,0,0,0|1,0,0]=2 17 B6R0.4 CSCCC(O)=O HY-101401 [1,0,0,0,0,0|1,0,0]=2 18 B6R0.4 OC(=O)CCC#C AC510868 [1,0,0,0,0,0|0,0,2]=3 19 B6R0.4 OC(=O)CCC#N AC512077 [1,0,0,0,0,0|1,0,1]=3 20 B6R0.4 OC(=O)CCC=C AC511045 [1,0,0,0,0,0|0,0,2]=3 21 B6R0.4 OC(=O)CCCBr AC511629 [1,0,0,0,0,0|1,0,0]=2 22 B6R0.4 [O-]C(=O)CCC#C HY-15286 [1,0,0,0,0,0|0,0,3]=4 23 B8R0.2 CCC(C)C(N)C(O)=O AC510945 [0,1,0,0,0,0|0,0,0]=1 24 B8R0.2 CC[C@H](C)[C@@H](C(=N)O)N LN00239756 [0,1,0,0,0,0|1,0,0]=2 25 B8R0.5 CCCC(C)CC(C)C AC220173 [0,1,0,0,0,0|2,0,1]=4 26 B8R0.5 CCOC(=O)CC(N)=O AC180464 [0,1,0,0,0,0|2,0,1]=4 27 B8R0.5 CCOC(=O)CC([O-])=O AC130069 [0,1,0,0,0,0|1,0,2]=4 28 B8R0.23 CC(C)[C@@H](CC(=O)O)N LN01359931 [0,1,0,0,0,0|1,0,0]=2 29 B8R0.23 CC(C)[C@@H](CC(=O)O)N LN01364924 [0,1,0,0,0,0|1,0,0]=2 30 B8R0.23 CC(C)[C@H](CC(=O)O)N LN00009939 [0,1,0,0,0,0|1,0,0]=2 31 B8R0.23 CC(C)[C@H](CC(=O)O)N LN01366567 [0,1,0,0,0,0|1,0,0]=2 32 B8R0.23 C[C@@H](CC(=O)O)C(=O)O LN01743142 [0,1,0,0,0,0|1,0,1]=3 33 B8R0.23 O[C@H](CC(O)=O)C(O)=O AC180071 [0,1,0,0,0,0|2,0,1]=4 34 B8R1.1 BrCC1CCC(=O)O1 AC021454 [0,0,0,1,0,0|3,0,0]=4 35 B8R1.1 BrC[C@@H]1CCC(=O)N1 AC020723 [0,0,0,1,0,0|3,0,0]=4 36 B8R1.1 C=CC1COC(=O)C1 AC020673 [0,0,0,1,0,0|0,0,2]=3 37 B8R1.1 CCN1CCC(C1)O LN00184958 [0,0,0,1,0,0|2,0,1]=4 38 B8R1.1 OCC1CCC(=O)N1 AC160496 [0,0,0,1,0,0|3,0,0]=4 39 B8R1.1 OC[C@@H]1CCC(=O)N1 AC020686 [0,0,0,1,0,0|3,0,0]=4 40 B8R1.1 OC[C@@H]1CCC(=O)O1 AC180593 [0,0,0,1,0,0|3,0,0]=4 41 B8R1.1 OC[C@H]1CCC(=O)N1 AC170007 [0,0,0,1,0,0|3,0,0]=4 42 B8R1.4 CC1CC(=O)CCO1 AC220032 [0,0,0,1,0,0|2,0,0]=3 43 B8R1.4 CC1CCCC(N)C1 AC050625 [0,0,0,1,0,0|2,0,1]=4 44 B8R1.4 CN1CCC=C(Br)C1 AC160405 [0,0,0,1,0,0|3,0,0]=4 45 B8R1.4 CN1CCCC(=O)C1 AC182125 [0,0,0,1,0,0|2,0,0]=3 46 B8R1.4 CN1CCNC(=O)C1 AC182677 [0,0,0,1,0,0|2,0,0]=3 47 B8R1.4 CN1CCOC(=O)C1 AC170002 [0,0,0,1,0,0|1,0,0]=2 48 B8R1.4 NC1CCCC(O)C1 AC310112 [0,0,0,1,0,0|2,0,1]=4 49 B8R1.4 O=C1CCCC(=O)C1 AC510798 [0,0,0,1,0,0|2,0,1]=4 50 B8R1.4 OC1CCNC(=O)C1 AC182440 [0,0,0,1,0,0|2,0,0]=3 51 B8R1.34 OC(=O)CC1CCC1 AC050613 [0,0,0,1,0,0|0,0,0]=1 52 B8R1.51 N[C@H]1CCS(=O)(=O)C1 AC010041 [0,0,0,1,0,0|2,0,1]=4 53 B8R1.51 N[C@H]1CCS(=O)(=O)C1 AC010262 [0,0,0,1,0,0|2,0,1]=4 54 B6R0.3 CCC(C)C(O)=O AC180050 [0,0,0,0,1,0|0,0,0]=1 55 B6R0.3 CCC(N)C(N)=O AC021619 [0,0,0,0,1,0|2,0,0]=3 56 B6R0.3 CC[C@@H](N)C(O)=O AC180579 [0,0,0,0,1,0|1,0,0]=2 57 B6R0.3 CC[C@H](N)C(O)=O AC511519 [0,0,0,0,1,0|1,0,0]=2 58 B6R0.3 COC(C)C(O)=O AC511149 [0,0,0,0,1,0|1,0,0]=2 59 B6R0.3 CON(C)C(C)=O AC130053 [0,0,0,0,1,0|3,0,0]=4 60 B6R0.3 CO[C@@H](C)C(O)=O AC100006 [0,0,0,0,1,0|1,0,0]=2 61 B6R0.3 NC[C@H](N)C(O)=O AC511517 [0,0,0,0,1,0|2,0,0]=3 62 B6R0.3 N[C@H](CO)C(O)=O AC180073 [0,0,0,0,1,0|2,0,0]=3 63 B6R0.3 N[C@H](CS)C(O)=O AC180279 [0,0,0,0,1,0|2,0,0]=3 64 B6R0.3 OC(=O)C(=O)CBr HY-19992 [0,0,0,0,1,0|2,0,1]=4 65 B8R0.9 NC(CCC(O)=O)C=C HY-15399 [0,0,0,0,0,1|1,0,2]=4 66 B8R0.9 NC(CCC(O)=O)C=C HY-B0033 [0,0,0,0,0,1|1,0,2]=4 67 B8R0.9 NCC(=O)CCC(O)=O AC050222 [0,0,0,0,0,1|2,0,1]=4 68 B8R0.9 NCC(=O)CCC(O)=O AC510831 [0,0,0,0,0,1|2,0,1]=4 69 B8R0.9 NCC(=O)CCC(O)=O HY-N0305 [0,0,0,0,0,1|2,0,1]=4 70 B5R0.1 CC(C)/C=N/O AC010411 [2,0,0,0,0,0|1,0,1]=4 71 B5R0.1 CC(N)CCO AC511165 [2,0,0,0,0,0|1,0,1]=4 72 B5R0.1 CCCB(O)O AC500236 [2,0,0,0,0,0|1,0,1]=4 73 B5R0.1 CCCC([O-])=O HY-B0350A [2,0,0,0,0,0|0,0,1]=3 74 B5R0.1 CCOC(N)=O HY-B1207 [2,0,0,0,0,0|2,0,0]=4 75 B5R0.1 CN(C)NC=O AC021455 [2,0,0,0,0,0|2,0,0]=4 76 B5R0.1 CNCC(O)=O AC500168 [2,0,0,0,0,0|1,0,0]=3 77 B5R0.1 C[C@@H](O)CCO AC500114 [2,0,0,0,0,0|1,0,1]=4 78 B5R0.1 C[C@H](N)CCO AC512035 [2,0,0,0,0,0|1,0,1]=4 79 B5R0.1 NCCC(N)=O AC510910 [2,0,0,0,0,0|2,0,0]=4 80 B5R0.1 NCCS(O)=O HY-100803 [2,0,0,0,0,0|2,0,0]=4 81 B5R0.1 OC(=O)CC#C AC511130 [2,0,0,0,0,0|0,0,2]=4 82 B5R0.2 BrCCCC=C AC500173 [2,0,0,0,0,0|2,0,0]=4 83 B5R0.2 CNCCCO AC510766 [2,0,0,0,0,0|1,0,1]=4 84 B5R0.2 NCCCCO AC180225 [2,0,0,0,0,0|1,0,1]=4 85 B5R0.2 OCCCCBr AC030135 [2,0,0,0,0,0|1,0,1]=4 86 B5R0.3 NC(CO)CO AC500076 [2,0,0,0,0,0|2,0,0]=4 87 B5R0.3 NCC(O)CO AC180224 [2,0,0,0,0,0|2,0,0]=4 88 B5R0.3 NC[C@@H](O)CO AC181109 [2,0,0,0,0,0|2,0,0]=4 89 B5R0.3 OCC(O)CO HY-B1659 [2,0,0,0,0,0|2,0,0]=4 90 B5R0.3 OC[C@@H](O)CCl AC510842 [2,0,0,0,0,0|2,0,0]=4 91 B7R0.9 CC(C)(C)CC(O)=O AC511458 [1,1,0,0,0,0|0,0,0]=2 92 B7R0.9 CC(C)(C)OC(N)=O AC130255 [1,1,0,0,0,0|2,0,0]=4 93 B7R0.9 CC(C)(N)CC(O)=O AC182782 [1,1,0,0,0,0|0,0,0]=2 94 B7R0.9 CC(O)CC(C)(C)O HY-B0903 [1,1,0,0,0,0|1,0,1]=4 95 B7R0.9 CS(=O)(=O)CC(O)=O AC511075 [1,1,0,0,0,0|2,0,0]=4 96 B7R0.9 C[N+](C)(C)CC(O)=O HY-N0739 [1,1,0,0,0,0|1,0,0]=3 97 B7R0.9 C[N+](C)(C)CC([O-])=O HY-B0710 [1,1,0,0,0,0|1,0,1]=4 98 B7R0.16 CC(C)[C@@H](N)C(N)=O AC180985 [1,1,0,0,0,0|1,0,0]=3 99 B7R0.16 C[C@@H](O)[C@@H](N)C(O)=O AC180082 [1,1,0,0,0,0|1,0,0]=3 100 B7R0.16 C[C@@H](O)[C@@H](N)C(O)=O AC510903 [1,1,0,0,0,0|1,0,0]=3 101 B7R0.16 C[C@H](O)[C@H](N)C(O)=O AC511642 [1,1,0,0,0,0|1,0,0]=3 102 B7R0.4 COCCCC(O)=O AC100091 [1,1,0,0,0,0|0,0,0]=2 103 B7R0.6 CC(=O)CCC(C)=O AC130061 [1,1,0,0,0,0|1,0,1]=4 104 B7R0.6 CN(C)CCC(O)=O AC511515 [1,1,0,0,0,0|1,0,0]=3 105 B7R0.8 NCCCS(O)(=O)=O HY-14602 [1,1,0,0,0,0|2,0,0]=4 106 B7R0.13 CC(C)(C=C)C(O)=O AC120018 [0,1,0,0,1,0|0,0,2]=4 107 B7R0.13 CC(C)(CF)C(O)=O AC511979 [0,1,0,0,1,0|1,0,0]=3 108 B7R0.13 CC(C)(CN)C(N)=O AC182049 [0,1,0,0,1,0|2,0,0]=4 109 B7R0.13 CC[C@](C)(C(=O)O)N LN01366341 [0,1,0,0,1,0|0,0,0]=2 110 B7R0.13 CC[C@](C)(N)C(O)=O AC511314 [0,1,0,0,1,0|0,0,0]=2 111 B7R0.13 NCC(F)(F)C(O)=O AC050249 [0,1,0,0,1,0|2,0,0]=4 112 B7R0.15 CCC(CC)C(O)=O AC190325 [0,1,0,0,1,0|0,0,0]=2 113 B9R0.7 CC(S)C(=O)NCC(O)=O HY-B0373 [0,1,0,0,0,1|1,0,1]=4 114 B9R0.43 CCN(CC)CCC(C)=O AC280069 [0,1,0,0,0,1|2,0,0]=4 115 B9R0.34 CCOC(=O)CC(=O)CC AC511712 [0,2,0,0,0,0|1,0,1]=4 116 B9R0.53 CC(C)C[C@@H](CC(=O)O)N LN01366893 [0,2,0,0,0,0|1,0,0]=3 117 B9R0.53 CC(C)C[C@@H](CC(=O)O)N LN01805687 [0,2,0,0,0,0|1,0,0]=3 118 B9R0.53 CC(C)C[C@H](CC(=O)O)N LN01375698 [0,2,0,0,0,0|1,0,0]=3 119 B9R0.53 CN(CC(O)=O)CC(O)=O AC511698 [0,2,0,0,0,0|1,0,1]=4 120 B9R0.26 COC(CC(=O)OC)OC AC511787 [0,2,0,0,0,0|1,0,0]=3 121 B9R0.39 CN[C@H](CC(O)=O)C(O)=O HY-17551 [0,2,0,0,0,0|1,0,1]=4 122 B9R0.22 CCC(C)(C)CC(=O)OC AC060013 [0,2,0,0,0,0|0,0,0]=2 123 B9R0.10 CC(C)(C)[C@H](CC(=O)O)N LN01375704 [0,2,0,0,0,0|1,0,0]=3 124 B7R1.1 BrCC1CCOC1 AC220023 [1,0,0,1,0,0|1,0,1]=4 125 B7R1.1 C1COCC1CO LN00009482 [1,0,0,1,0,0|1,0,1]=4 126 B7R1.1 ClCC1CCOC1 AC220022 [1,0,0,1,0,0|1,0,1]=4 127 B7R1.1 ICC1CCOC1 AC220024 [1,0,0,1,0,0|1,0,1]=4 128 B7R1.1 OCC1CC=CC1 AC181767 [1,0,0,1,0,0|2,0,0]=4 129 B7R1.1 OCC1CCOC1 AC220020 [1,0,0,1,0,0|1,0,1]=4 130 B7R1.2 C1[C@H](COC1=O)N LN00239300 [1,0,0,1,0,0|2,0,0]=4 131 B7R1.2 CN1CCC(C1)O LN00004977 [1,0,0,1,0,0|1,0,1]=4 132 B7R1.2 CN1CCC(O)C1 AC021691 [1,0,0,1,0,0|1,0,1]=4 133 B7R1.2 CN1CC[C@H](C1)O LN00170776 [1,0,0,1,0,0|1,0,1]=4 134 B7R1.2 CN1CC[C@H](O)C1 AC181714 [1,0,0,1,0,0|1,0,1]=4 135 B7R1.2 N[C@@H]1CNC(=O)C1 AC190037 [1,0,0,1,0,0|2,0,0]=4 136 B7R1.2 O=C1CCC(=O)C1 AC170075 [1,0,0,1,0,0|1,0,1]=4 137 B7R1.2 O[C@@H]1CNC(=O)C1 AC180993 [1,0,0,1,0,0|2,0,0]=4 138 B7R1.3 BrC1CCOCC1 AC182117 [1,0,0,1,0,0|1,0,1]=4 139 B7R1.3 ClC1CCOCC1 AC220190 [1,0,0,1,0,0|1,0,1]=4 140 B7R1.3 IC1CCOCC1 AC220044 [1,0,0,1,0,0|1,0,1]=4 141 B7R1.3 NC1CCOCC1 AC180691 [1,0,0,1,0,0|1,0,1]=4 142 B7R1.3 NC1CCOCC1 AC220011 [1,0,0,1,0,0|1,0,1]=4 143 B7R1.3 OC1CCOCC1 AC220010 [1,0,0,1,0,0|1,0,1]=4 144 B7R1.6 OCCN1CCC1 AC010299 [1,0,0,1,0,0|1,0,1]=4 145 B7R1.10 O=C1CC(C1)C#N AC200074 [1,0,0,1,0,0|1,0,1]=4 146 B7R1.12 C1C(C1F)C(=O)O LN00218531 [1,0,0,1,0,0|1,0,0]=3 147 B7R1.12 C1[C@@H]([C@@H]1F)C(=O)O LN00204303 [1,0,0,1,0,0|1,0,0]=3 148 B7R1.12 C1[C@H]([C@H]1F)C(=O)O LN00111579 [1,0,0,1,0,0|1,0,0]=3 149 B7R1.12 OC(=O)[C@H]1C[C@@H]1F AC050918 [1,0,0,1,0,0|1,0,0]=3 150 B7R1.18 NC(=O)C1CCC1 AC180388 [1,0,0,1,0,0|1,0,0]=3 151 B7R1.18 NC(=O)C1CNC1 AC070069 [1,0,0,1,0,0|2,0,0]=4 152 B7R1.18 OB(O)C1CCC1 AC130289 [1,0,0,1,0,0|1,0,1]=4 153 B7R1.18 OC(=O)C1CCC1 AC131374 [1,0,0,1,0,0|0,0,0]=2 154 B7R1.18 OC(=O)C1CCN1 AC180596 [1,0,0,1,0,0|1,0,0]=3 155 B7R1.18 OC(=O)C1COC1 AC511276 [1,0,0,1,0,0|1,0,0]=3 156 B7R1.19 C1CC1(C(=O)O)F LN00005524 [0,0,0,1,1,0|1,0,0]=3 157 B7R1.19 CC(=O)C1(C)CC1 AC010379 [0,0,0,1,1,0|1,0,0]=3 158 B7R1.19 CC1(CC1)C(O)=O AC010377 [0,0,0,1,1,0|0,0,0]=2 159 B7R1.19 NC1(CC1)C(O)=O AC020571 [0,0,0,1,1,0|1,0,0]=3 160 B7R1.19 OC(=O)C1(F)CC1 AC130346 [0,0,0,1,1,0|1,0,0]=3 161 B9R1.1 COC1CCC(=O)CC1 AC511834 [0,0,0,1,0,1|2,0,0]=4 162 B9R1.35 CN1CCC(C1)C(O)=O AC182036 [0,0,0,1,0,1|1,0,0]=3 163 B9R1.35 OC(=O)C1CCC(=O)C1 AC160621 [0,0,0,1,0,1|1,0,1]=4 164 B9R1.35 OC(=O)C1CCC(=O)N1 AC511521 [0,0,0,1,0,1|1,0,1]=4 165 B9R1.35 OC(=O)[C@@H]1CCC(=O)N1 AC190184 [0,0,0,1,0,1|1,0,1]=4 166 B9R1.35 OC(=O)[C@H]1CCC(=O)N1 AC180591 [0,0,0,1,0,1|1,0,1]=4 167 B9R1.35 O[C@@H]1CN[C@H](C1)C(O)=O AC182277 [0,0,0,1,0,1|2,0,0]=4 168 B9R1.35 O[C@H]1CN[C@H](C1)C(O)=O AC020366 [0,0,0,1,0,1|2,0,0]=4 169 B9R1.49 CN1CCCC(=O)CC1 AC182168 [0,0,0,1,0,1|2,0,0]=4 170 B9R1.49 CN1CCNC(=O)CC1 AC182365 [0,0,0,1,0,1|2,0,0]=4 171 B9R1.84 OC(=O)CCN1CCC1 AC051164 [0,0,0,1,0,1|1,0,0]=3 172 B9R1.41 CN1CCC[C@@H]1C(O)=O AC170043 [0,1,0,1,0,0|1,0,0]=3 173 B9R1.41 CN1CCC[C@@H]1C(O)=O AC170136 [0,1,0,1,0,0|1,0,0]=3 174 B9R1.41 CN1CCC[C@H]1C(O)=O AC180772 [0,1,0,1,0,0|1,0,0]=3 175 B9R1.110 NC(C1CCC1)C(O)=O AC050494 [0,1,0,1,0,0|0,0,0]=2 176 B9R1.110 N[C@H](C1CCC1)C(O)=O AC050744 [0,1,0,1,0,0|0,0,0]=2 177 B9R1.7 ClCCC1COS(=O)O1 AC021150 [0,1,0,1,0,0|2,0,0]=4 178 B9R1.13 C1C[C@@H](CC(=O)O)NC1 LN00338388 [0,1,0,1,0,0|0,0,0]=2 179 B9R1.13 C1C[C@@H](CC(=O)O)NC1 LN01365844 [0,1,0,1,0,0|0,0,0]=2 180 B9R1.13 C1C[C@H](CC(=O)O)NC1 LN02056031 [0,1,0,1,0,0|0,0,0]=2 181 B9R1.13 CC(=O)NC1CCCC1 AC050483 [0,1,0,1,0,0|2,0,0]=4 182 B9R1.13 OC(=O)CC1CCCC1 AC500174 [0,1,0,1,0,0|0,0,0]=2 183 B9R1.13 OC(=O)CN1CCCC1 AC190107 [0,1,0,1,0,0|1,0,0]=3 184 B9R1.13 OC(=O)CN1CCCC1 AC512039 [0,1,0,1,0,0|1,0,0]=3 185 B9R1.66 CC1(C)CC(=O)CCO1 AC050266 [0,1,0,1,0,0|2,0,0]=4 186 B9R2.25 O=C1OC(=O)C2CC12 AC180715 [0,0,0,2,0,0|1,0,1]=4 187 B5R0.5 CC(=O)C(O)=O AC500188 [1,0,0,0,1,0|1,0,1]=4 188 B5R0.5 CC(C(=N)O)N LN00156053 [1,0,0,0,1,0|2,0,0]=4 189 B5R0.5 CC(C)B(O)O AC190241 [1,0,0,0,1,0|1,0,1]=4