0 B9R1.163 CC1(CCCC1)C(=O)N S11585 [0,0,0,0,0,0|2,0,0]=2 1 B9R1.163 CC1(OCCO1)C(=O)O CBR01802 [0,0,0,0,0,0|3,0,0]=3 2 B9R1.163 O=C(O)C1(CCCC1)O CBR00072 [0,0,0,0,0,0|1,0,0]=1 3 B9R1.163 O=C(O)C1(CCSC1)O PH001084 [0,0,0,0,0,0|2,0,0]=2 4 B8R1.7 CC(C)C1CCCC1 R289671 [1,0,0,0,0,0|2,0,1]=4 5 B8R1.7 N=C(N)C1CCCO1 PH015042 [1,0,0,0,0,0|3,0,0]=4 6 B8R1.7 NC(=O)C1CCCC1 EME00440 [1,0,0,0,0,0|1,0,0]=2 7 B8R1.7 NC(=O)C1CCCN1 CDS008010 [1,0,0,0,0,0|2,0,0]=3 8 B8R1.7 O=C(O)C1C=CCO1 CDS025234 [1,0,0,0,0,0|1,0,2]=4 9 B8R1.7 O=C(O)C1CCNC1 CDS007406 [1,0,0,0,0,0|1,0,0]=2 10 B8R1.7 O=C(O)[C@@H]1CSCN1 PH000111 [1,0,0,0,0,0|2,0,0]=3 11 B8R1.7 S=C([S-])C1CCCN1 R128589 [1,0,0,0,0,0|1,2,0]=4 12 B8R1.52 C[C@]1(CCCN1)CO CDS021337 [1,0,0,0,0,0|2,0,1]=4 13 B10R1.304 O=S(=O)([O-])C1(CCCC1)O ANV00290 [0,1,0,0,0,0|2,0,1]=4 14 B10R1.304 O=S(=O)([O-])C1(CCCC1)O S510246 [0,1,0,0,0,0|2,0,1]=4 15 B10R1.411 COC(=O)C1(CCCC1)N PH010854 [0,1,0,0,0,0|0,0,0]=1 16 B10R1.477 CN(C)C1(CCCC1)CN CBR02001 [0,1,0,0,0,0|3,0,0]=4 17 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [0,0,1,0,0,0|1,0,2]=4 18 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [0,0,1,0,0,0|2,0,0]=3 19 B8R0.8 CCCCC(C)C(C)O S374199 [0,0,1,0,0,0|2,0,1]=4 20 B8R0.8 CCCCC(N)C(=O)N CDS003890 [0,0,1,0,0,0|1,0,0]=2 21 B8R0.8 CSCCC(O)C(=O)O PH000120 [0,0,1,0,0,0|2,0,0]=3 22 B8R0.8 NCCCC(N)C(=O)O S594881 [0,0,1,0,0,0|1,0,0]=2 23 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [0,0,1,0,0,0|1,0,0]=2 24 B8R0.12 CCCC(C)(C)C(=O)C PH011400 [0,0,1,0,0,0|2,0,0]=3 25 B8R0.12 CCCC(C)(O)C(=O)C PH007070 [0,0,1,0,0,0|2,0,0]=3 26 B8R0.12 CSCC(C)(C)C(=O)O PH007648 [0,0,1,0,0,0|2,0,0]=3 27 B8R0.36 CCC(Cl)(CC)C(=O)N PH007093 [0,0,1,0,0,0|2,0,0]=3 28 B8R0.36 CCC(N)(CC)C(=O)N PH012935 [0,0,1,0,0,0|1,0,0]=2 29 B8R0.36 CCC(O)(CC)C(=O)C PH007069 [0,0,1,0,0,0|2,0,0]=3 30 B8R1.78 CC1(COC1)C(=O)O SYX00377 [0,0,0,0,1,0|2,0,0]=3 31 B10R1.363 CC(=O)C1(C=CCCC1)C T166812 [0,0,0,0,0,1|2,0,1]=4 32 B10R1.363 CC1(CCCCC1)C(=O)Cl S662380 [0,0,0,0,0,1|2,0,0]=3 33 B10R1.363 CC1(CCCNC1)C(=O)N CBR02426 [0,0,0,0,0,1|2,0,0]=3 34 B10R1.363 CC1(CCCNC1)C(=O)O CBR01687 [0,0,0,0,0,1|1,0,0]=2 35 B10R1.363 CC1(CCCNC1)C(=O)O PHB00204 [0,0,0,0,0,1|1,0,0]=2 36 B10R1.363 CC1(CCNCC1)C(=O)N CBR01691 [0,0,0,0,0,1|2,0,0]=3 37 B10R1.363 CC1(CCNCC1)C(=O)O CBR01543 [0,0,0,0,0,1|1,0,0]=2 38 B10R1.363 C[C@]1(C=CCCC1)C(=O)O T286788 [0,0,0,0,0,1|1,0,1]=3 39 B10R1.363 N=C(N)C1(CCCCC1)O PH016272 [0,0,0,0,0,1|3,0,0]=4 40 B10R1.363 NC(=O)C1(CCCCC1)Cl PH007086 [0,0,0,0,0,1|2,0,0]=3 41 B10R1.363 NC(=O)C1(CCCCC1)N CBR01964 [0,0,0,0,0,1|1,0,0]=2 42 B10R1.363 NC1(CCCCC1)C(=O)O S235024 [0,0,0,0,0,1|0,0,0]=1 43 B10R1.363 O=C(O)C1(CCNCC1)O CBR01688 [0,0,0,0,0,1|1,0,0]=2 44 B7R0.3 C(=O)C(=C)CCCC R425885 [1,0,1,0,0,0|1,0,1]=4 45 B7R0.3 CCCCC(N)CC CDS021471 [1,0,1,0,0,0|1,0,1]=4 46 B7R0.4 CCCCCC(=N)N CBR01197 [1,0,1,0,0,0|2,0,0]=4 47 B7R0.4 CCCCNC(=O)C CDS013581 [1,0,1,0,0,0|2,0,0]=4 48 B7R0.4 CCOCCC(=O)O S448745 [1,0,1,0,0,0|1,0,0]=3 49 B7R0.4 CNCCCC(=O)O PH006886 [1,0,1,0,0,0|1,0,0]=3 50 B7R0.4 COCCCC(=O)O CDS021485 [1,0,1,0,0,0|1,0,0]=3 51 B7R0.4 CSCCCC(=O)O OTV000795 [1,0,1,0,0,0|1,0,0]=3 52 B7R0.4 N#CCCCC(=O)O CDS007802 [1,0,1,0,0,0|1,0,1]=4 53 B7R0.4 NC(=O)CCCCO S441481 [1,0,1,0,0,0|2,0,0]=4 54 B7R0.4 NCCNCC(=O)O CDS000144 [1,0,1,0,0,0|2,0,0]=4 55 B7R0.4 NCCOCC(=O)O T160229 [1,0,1,0,0,0|2,0,0]=4 56 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [1,0,1,0,0,0|0,0,2]=4 57 B7R0.5 CCCC(C)C(C)O S433373 [1,0,1,0,0,0|1,0,1]=4 58 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [1,0,1,0,0,0|2,0,0]=4 59 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,0,1,0,0,0|1,0,0]=3 60 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,0,1,0,0,0|1,0,0]=3 61 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,0,1,0,0,0|1,0,0]=3 62 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,0,1,0,0,0|1,0,0]=3 63 B7R0.5 NCCC(N)C(=O)O PH018181 [1,0,1,0,0,0|1,0,0]=3 64 B7R0.11 C=CC(C)(O)CCC S504823 [1,0,1,0,0,0|2,0,0]=4 65 B7R0.11 CCCC(Cl)(Cl)C=O PH014411 [1,0,1,0,0,0|2,0,0]=4 66 B7R0.13 CC(Br)(CBr)C(=O)O S881317 [1,0,1,0,0,0|2,0,0]=4 67 B7R0.13 CCC(C)(C)C(=O)Cl CDS001197 [1,0,1,0,0,0|2,0,0]=4 68 B7R0.13 CCC(C)(O)C(=O)C PH007065 [1,0,1,0,0,0|2,0,0]=4 69 B7R0.13 COC(C)(C)C(=O)O CDS009439 [1,0,1,0,0,0|2,0,0]=4 70 B7R0.13 C[C@](O)(CBr)C(=O)O PH008021 [1,0,1,0,0,0|2,0,0]=4 71 B7R0.15 C=C(C)C(CC)CC R289272 [1,0,1,0,0,0|2,0,0]=4 72 B7R0.15 CCC(CC)C(=O)C PH016168 [1,0,1,0,0,0|1,0,0]=3 73 B7R0.15 CCC(CC)C(=O)N S378488 [1,0,1,0,0,0|1,0,0]=3 74 B7R0.15 CCC(CC)C(C)O S361860 [1,0,1,0,0,0|1,0,1]=4 75 B7R0.15 CCC(NN)C(=O)O PH009006 [1,0,1,0,0,0|2,0,0]=4 76 B7R0.15 CCC(NO)C(=O)O S283789 [1,0,1,0,0,0|2,0,0]=4 77 B7R0.15 CCN(CC)C(=O)[NH-] S586188 [1,0,1,0,0,0|2,0,0]=4 78 B7R0.18 CCC(N)(CO)CO R750743 [1,0,1,0,0,0|1,0,1]=4 79 B7R1.1 BrCC1CCCC1 CDS005521 [2,0,0,0,0,0|1,0,1]=4 80 B7R1.1 CC=C1CCCC1 S431559 [2,0,0,0,0,0|1,0,1]=4 81 B7R1.1 CNC1CCCC1 CDS004583 [2,0,0,0,0,0|2,0,0]=4 82 B7R1.1 NCC1CCCC1 SYX00193 [2,0,0,0,0,0|1,0,1]=4 83 B7R1.1 O=CC1CCCO1 CDS005466 [2,0,0,0,0,0|1,0,0]=3 84 B7R1.1 OCC1CCCN1 CDS000339 [2,0,0,0,0,0|1,0,1]=4 85 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [0,1,1,0,0,0|1,0,1]=4 86 B9R0.7 C[S+](C)CCC(N)C(=O)O S582026 [0,1,1,0,0,0|1,0,0]=3 87 B9R0.7 C[S+](C)CCC(N)C(=O)O S859427 [0,1,1,0,0,0|1,0,0]=3 88 B9R0.7 [C@@H](N)(CCC(=O)N)C(=O)O S452084 [0,1,1,0,0,0|1,0,1]=4 89 B9R0.7 [C@H](N)(CCC(=O)[O-])C(=O)O S372226 [0,1,1,0,0,0|1,0,1]=4 90 B9R0.13 CCCC/C(=N\O)/C(=O)O PH007213 [0,1,1,0,0,0|0,0,2]=4 91 B9R0.42 CCN(C)CC(C)C(=O)O CBR01343 [0,1,1,0,0,0|2,0,0]=4 92 B9R0.47 [C@@H](N)(CSCCO)C(=O)O PH010771 [0,1,1,0,0,0|1,0,0]=3 93 B9R0.51 CCCCC(C)(C)C(=O)O PH000318 [0,1,1,0,0,0|1,0,0]=3 94 B9R0.11 C=C(C)CC(C)(C)C(=O)O PH007652 [0,1,1,0,0,0|1,0,1]=4 95 B9R0.11 CC(=O)C(C)(O)CC(C)C PH007073 [0,1,1,0,0,0|2,0,0]=4 96 B9R0.11 CC(=O)CC(C)(C)C(=O)O PH002522 [0,1,1,0,0,0|1,0,1]=4 97 B9R0.11 CC(C)CC(C)(N)C(=O)O PH011195 [0,1,1,0,0,0|0,0,0]=2 98 B9R0.28 CCC(C)C(C)(C)C(=O)O PH007547 [0,1,1,0,0,0|1,0,0]=3 99 B9R0.78 CCC(CC)(CBr)C(=O)O PH015919 [0,1,1,0,0,0|1,0,0]=3 100 B9R0.78 CCC(CC)(CN)C(=O)O CBR00864 [0,1,1,0,0,0|0,0,0]=2 101 B9R1.11 CCC(=O)C1CCOC1 CDS024301 [1,1,0,0,0,0|2,0,0]=4 102 B9R1.11 CNC(=O)C1CCCN1 CDS023077 [1,1,0,0,0,0|2,0,0]=4 103 B9R1.11 COC(=O)C1CCCN1 CDS003215 [1,1,0,0,0,0|1,0,0]=3 104 B9R1.11 COC(=O)C1CCCN1 CDS004943 [1,1,0,0,0,0|1,0,0]=3 105 B9R1.11 COC(=O)[C@@H]1CCOC1 PHB00042 [1,1,0,0,0,0|1,0,0]=3 106 B9R1.11 NNC(=O)C1CCCC1 CDS005918 [1,1,0,0,0,0|1,0,0]=3 107 B9R1.11 NNC(=O)C1CCCO1 CDS015210 [1,1,0,0,0,0|2,0,0]=4 108 B9R1.11 O=C(CCl)N1CCCC1 OTV000117 [1,1,0,0,0,0|2,0,0]=4 109 B9R1.35 CC(=O)N1CCC(C1)O CDS023189 [1,1,0,0,0,0|2,0,0]=4 110 B9R1.35 CC(=O)N1CC[C@@H](C1)O CDS023190 [1,1,0,0,0,0|2,0,0]=4 111 B9R1.35 N[C@@H]1C=C[C@@H](C1)C(=O)O CDS007467 [1,1,0,0,0,0|0,0,2]=4 112 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [1,1,0,0,0,0|0,0,0]=2 113 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [1,1,0,0,0,0|1,0,0]=3 114 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O CDS009161 [1,1,0,0,0,0|1,0,0]=3 115 B9R1.204 NCC1(CCCC1)CO CDS008391 [1,1,0,0,0,0|0,0,1]=3 116 B9R1.119 CCC1(COC1)C(=O)O SYX00406 [0,1,0,0,1,0|2,0,0]=4 117 B9R1.119 NC(=O)C1(CCC1)CO CBR00172 [0,1,0,0,1,0|2,0,0]=4 118 B9R1.186 COC(=O)C1(CCC1)N CDS020914 [0,1,0,0,1,0|0,0,0]=2 119 B11R1.220 CN1CCC(CC1)(C)C(=O)O T310751 [0,1,0,0,0,1|1,0,0]=3 120 B11R1.220 CN1CCC(CC1)(F)C(=O)O PH019046 [0,1,0,0,0,1|1,0,0]=3 121 B11R1.220 CN1CCC(CC1)(N)C(=O)O CBR01660 [0,1,0,0,0,1|0,0,0]=2 122 B11R1.220 CN1CCC(CC1)(O)C(=O)O CBR01821 [0,1,0,0,0,1|1,0,0]=3 123 B11R1.878 CNC(=O)C1(CCCNC1)C CBR02419 [0,1,0,0,0,1|2,0,0]=4 124 B11R1.878 COC(=O)C1(CCCCC1)N CDS013883 [0,1,0,0,0,1|0,0,0]=2 125 B11R1.878 COC(=O)C1(CCCCC1)O S39366 [0,1,0,0,0,1|1,0,0]=3 126 B11R1.878 COC(=O)C1(CCCCN1)C CBR01528 [0,1,0,0,0,1|1,0,0]=3 127 B11R1.878 COC(=O)C1(CCCNC1)C CBR01681 [0,1,0,0,0,1|1,0,0]=3 128 B11R1.878 COC(=O)C1(CCCNC1)C PHB00205 [0,1,0,0,0,1|1,0,0]=3 129 B11R1.878 COC(=O)C1(CCNCC1)C CBR01555 [0,1,0,0,0,1|1,0,0]=3 130 B11R1.878 COC(=O)C1(CCOCC1)F PHB00231 [0,1,0,0,0,1|1,0,0]=3 131 B11R1.878 COC(=O)C1(CCOCC1)N PHB00282 [0,1,0,0,0,1|0,0,0]=2 132 B11R1.878 COC(=O)C1(CCOCC1)O CDS021185 [0,1,0,0,0,1|1,0,0]=3 133 B11R1.878 COC(=O)C1(CCOCC1)O PHB00297 [0,1,0,0,0,1|1,0,0]=3 134 B11R1.878 O=C(CO)C1(CCCCC1)O T273163 [0,1,0,0,0,1|1,0,0]=3 135 B11R1.1074 CCC1(CCCCC1)C(=O)N PH008848 [0,1,0,0,0,1|2,0,0]=4 136 B11R1.1074 CCC1(CCCNC1)C(=O)O CBR02413 [0,1,0,0,0,1|1,0,0]=3 137 B11R1.1074 CCC1(CCNCC1)C(=O)O CBR01341 [0,1,0,0,0,1|1,0,0]=3 138 B11R1.1074 N#CC1(CCOCC1)C(=O)O CDS009722 [0,1,0,0,0,1|0,0,1]=3 139 B11R1.1386 CC1(CCCC1(C)C(=O)O)C T278106 [0,2,0,0,0,0|1,0,0]=3 140 B11R1.1470 COC(=O)C1(CCCC1=O)C T178330 [0,2,0,0,0,0|1,0,1]=4 141 B11R1.819 CCOC(=O)C1(CCCC1)C PH014835 [0,2,0,0,0,0|1,0,0]=3 142 B11R1.819 CCOC(=O)C1(CCCC1)O CDS020968 [0,2,0,0,0,0|1,0,0]=3 143 B11R1.1472 CCC1(CCCN1)C(=O)OC CDS021251 [0,2,0,0,0,0|2,0,0]=4 144 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [0,0,1,1,0,0|1,0,0]=3 145 B9R1.6 CC(=O)C1CCCCC1 PH000084 [0,0,1,1,0,0|2,0,0]=4 146 B9R1.6 NC(=O)C1CCCCN1 CDS009633 [0,0,1,1,0,0|1,0,0]=3 147 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [0,0,1,1,0,0|1,0,0]=3 148 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [0,0,1,1,0,0|2,0,0]=4 149 B9R1.6 O=C(O)C1CCSCN1 CBR00886 [0,0,1,1,0,0|1,0,0]=3 150 B9R1.6 O=C(O)C1CNCCN1 PH011527 [0,0,1,1,0,0|1,0,0]=3 151 B9R1.6 O=C(O)C1CNCCO1 CDS017627 [0,0,1,1,0,0|2,0,0]=4 152 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [0,0,1,1,0,0|0,0,0]=2 153 B9R1.38 CC1CC(C(=O)O1)(C)C PH002288 [0,0,1,1,0,0|1,0,0]=3 154 B9R1.38 N1C(=O)C(CC1C)(C)C S950912 [0,0,1,1,0,0|2,0,0]=4 155 B9R1.165 CC(N)(C(=O)O)C1CC1 CBR01846 [0,0,1,1,0,0|0,0,0]=2 156 B9R1.179 COCC1(CC1)C(=O)O CDS008272 [0,0,1,1,0,0|2,0,0]=4 157 B9R2.7 [C@H]12CCC[C@H]1C(=O)N2 T191981 [1,0,0,1,0,0|1,0,0]=3 158 B9R2.39 C=C1CC2CCC1C2 R229288 [1,0,0,1,0,0|2,0,0]=4 159 B7R1.18 CC(O)C1CCC1 CDS021460 [1,0,0,0,1,0|1,0,1]=4 160 B7R1.18 NC(=O)C1CCC1 S680745 [1,0,0,0,1,0|1,0,0]=3 161 B7R1.18 NC(=O)C1CNC1 PHB00032 [1,0,0,0,1,0|2,0,0]=4 162 B7R1.18 O=C(O)C1CCN1 CDS008419 [1,0,0,0,1,0|1,0,0]=3 163 B7R1.25 CC1(COC1)C=O CDS006155 [1,0,0,0,1,0|2,0,0]=4 164 B9R0.4 CCCCC(N)CC(=O)O CBR00513 [0,0,1,0,0,1|0,0,0]=2 165 B9R0.63 CCC(C)(CC)OC(=O)C PH008583 [0,0,1,0,0,1|2,0,0]=4 166 B9R0.63 CCC(C)(CC)OC(=O)N PH005006 [0,0,1,0,0,1|2,0,0]=4 167 B9R1.13 CC(=O)C=C1CCCC1 L170097 [1,0,0,0,0,1|1,0,1]=4 168 B9R1.13 CC(=O)CC1CCCC1 L162353 [1,0,0,0,0,1|1,0,0]=3 169 B9R1.13 CC(=O)OC1CCCC1 CDS018837 [1,0,0,0,0,1|1,0,0]=3 170 B9R1.13 NC(=O)NC1CCCC1 S345148 [1,0,0,0,0,1|1,0,0]=3 171 B9R1.13 O=C(Cl)CC1CCCC1 CDS001438 [1,0,0,0,0,1|1,0,0]=3 172 B9R1.13 O=C(O)C=C1CCCC1 S757934 [1,0,0,0,0,1|0,0,1]=3 173 B9R1.13 O=C(O)CC1CCCO1 CDS001898 [1,0,0,0,0,1|1,0,0]=3 174 B9R1.13 O=C(O)CN1CCCC1 ANV00142 [1,0,0,0,0,1|1,0,0]=3 175 B9R1.13 O=C(O)CN1CCCC1 L481092 [1,0,0,0,0,1|1,0,0]=3 176 B9R1.118 CC1(CCNCC1)CO CBR01674 [1,0,0,0,0,1|1,0,1]=4 177 B9R1.118 NC1(CCOCC1)CO PHB00225 [1,0,0,0,0,1|0,0,1]=3 178 B11R1.737 O=C(O)C1(CCCCCC1)O S459178 [0,0,0,0,0,2|1,0,0]=3 179 B11R1.928 CC(=O)NC1(CCCCC1)C PH011306 [0,0,0,0,0,2|2,0,0]=4 180 B11R1.928 NC1(CCOCC1)CC(=O)O CBR02168 [0,0,0,0,0,2|0,0,0]=2 181 B11R1.928 O=C(O)CC1(CCCCC1)O CDS001976 [0,0,0,0,0,2|1,0,0]=3 182 B11R1.713 NC1(CCCC1)CNC(=S)S T149632 [0,0,0,0,0,2|0,2,0]=4 183 B6R0.4 CNCCC(=O)O CDS013939 [2,0,1,0,0,0|1,0,0]=4 184 B6R0.4 O=C(O)CCCS CDS004545 [2,0,1,0,0,0|1,0,0]=4 185 B6R0.6 CCCCNC=O S550981 [2,0,1,0,0,0|1,0,0]=4 186 B6R0.6 COCCCC=O CDS022820 [2,0,1,0,0,0|1,0,0]=4 187 B6R0.3 CC(CN)C(=O)O CDS014136 [2,0,1,0,0,0|1,0,0]=4 188 B6R0.3 CC(CS)C(=O)O CDS000283 [2,0,1,0,0,0|1,0,0]=4 189 B6R0.3 CCC(C)C(=O)N S799637 [2,0,1,0,0,0|1,0,0]=4 190 B6R0.3 CCC(N)C(=O)N S784044 [2,0,1,0,0,0|1,0,0]=4 191 B6R0.3 CCC(O)C(=O)O CDS000492 [2,0,1,0,0,0|1,0,0]=4 192 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [2,0,1,0,0,0|1,0,0]=4 193 B6R0.3 NCC(N)C(=O)O R278769 [2,0,1,0,0,0|1,0,0]=4 194 B6R0.7 CC(C)(N)C(=O)N CBR00900 [2,0,1,0,0,0|1,0,0]=4 195 B6R1.2 OC1CCCO1 CDS007077 [3,0,0,0,0,0|1,0,0]=4 196 B6R1.2 O[C@H]1CCNC1 CDS003495 [3,0,0,0,0,0|1,0,0]=4 197 B8R0.25 CCCCC(Cl)(Cl)C=O PH014412 [1,1,1,0,0,0|1,0,0]=4 198 B8R0.5 CCCC(N)CC(=O)O BBO000362 [1,1,1,0,0,0|0,0,0]=3 199 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [1,1,1,0,0,0|0,0,1]=4 200 B8R0.7 CCCCCOC(=O)Cl CDS000346 [1,1,1,0,0,0|1,0,0]=4 201 B8R0.7 CCCCOCC(=O)O CDS008145 [1,1,1,0,0,0|0,0,0]=3 202 B8R0.7 CCCNCCC(=O)O OTV000481 [1,1,1,0,0,0|0,0,0]=3 203 B8R0.7 CCSCCCC(=O)O PH008798 [1,1,1,0,0,0|0,0,0]=3 204 B8R0.7 NC(=O)CCCCCBr CDS003086 [1,1,1,0,0,0|1,0,0]=4 205 B8R0.7 NCCCCCC(=O)N CDS015235 [1,1,1,0,0,0|1,0,0]=4 206 B8R0.7 NCCSCCC(=O)O PH011733 [1,1,1,0,0,0|1,0,0]=4 207 B8R0.7 O=C(O)CCNCCO S888699 [1,1,1,0,0,0|1,0,0]=4 208 B8R0.7 O=C(O)CCOCCO CDS021155 [1,1,1,0,0,0|1,0,0]=4 209 B8R0.21 CCCCCS(=O)(=O)O PH018433 [1,1,1,0,0,0|1,0,0]=4 210 B8R0.28 CC(=O)CCCC(C)C CDS000306 [1,1,1,0,0,0|1,0,0]=4 211 B8R0.28 CC(C)CCCC(=O)O CDS003381 [1,1,1,0,0,0|0,0,0]=3 212 B8R0.28 CC(C)COCC(=O)O CDS014100 [1,1,1,0,0,0|1,0,0]=4 213 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [1,1,1,0,0,0|1,0,0]=4 214 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [1,1,1,0,0,0|1,0,0]=4 215 B8R0.23 CC(C)CC(N)C(=O)N S788902 [1,1,1,0,0,0|1,0,0]=4 216 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [1,1,1,0,0,0|1,0,0]=4 217 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [1,1,1,0,0,0|1,0,0]=4 218 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [1,1,1,0,0,0|1,0,0]=4 219 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [1,1,1,0,0,0|1,0,0]=4 220 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [1,1,1,0,0,0|1,0,0]=4 221 B8R0.37 CC(Br)C(C)(Br)C(=O)O T305987 [1,1,1,0,0,0|1,0,0]=4 222 B8R0.18 CCC(C(=O)C)C(C)C S373559 [1,1,1,0,0,0|1,0,0]=4 223 B8R0.20 CCC(CC)C(=O)OC S240257 [1,1,1,0,0,0|0,0,0]=3 224 B8R0.20 CCC(NC)C(=O)OC CBR01434 [1,1,1,0,0,0|1,0,0]=4 225 B8R1.11 N[C@H]1CCC[C@H]1CO BBO000401 [2,1,0,0,0,0|0,0,1]=4 226 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [1,1,0,0,1,0|0,0,0]=3 227 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [1,1,0,0,1,0|0,0,0]=3 228 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [1,1,0,0,1,0|0,0,1]=4 229 B8R1.38 COC(=O)C1CCC1 S851957 [1,1,0,0,1,0|0,0,0]=3 230 B8R1.38 COC(=O)C1CNC1 CDS005119 [1,1,0,0,1,0|1,0,0]=4 231 B8R1.38 NNC(=O)C1CCC1 CBR00212 [1,1,0,0,1,0|1,0,0]=4 232 B8R1.39 COC(=O)C1(CC1)N CDS020064 [0,1,0,0,2,0|0,0,0]=3 233 B8R1.63 NCC1(CC1)C(=O)O CDS015451 [0,1,0,0,2,0|0,0,0]=3 234 B8R1.63 O=C(O)C1(CC1)CO CDS024235 [0,1,0,0,2,0|1,0,0]=4 235 B10R0.44 CC[C@@H](C)C[C@H](N)CC(=O)O PH001846 [0,1,1,0,0,1|0,0,0]=3 236 B10R0.83 COC(=O)C(Br)CCCCBr S943185 [0,2,1,0,0,0|1,0,0]=4 237 B10R0.17 CCCCC(C(=O)N)C(=O)N PH009401 [0,2,1,0,0,0|1,0,0]=4 238 B10R0.17 CCCCC(C(=O)O)C(C)C PH010077 [0,2,1,0,0,0|1,0,0]=4 239 B10R0.88 C(=O)NC(CCSC)C(=O)O S601047 [0,2,1,0,0,0|1,0,0]=4 240 B10R0.133 CCCCC(C)(CC)C(=O)O S876577 [0,2,1,0,0,0|1,0,0]=4 241 B10R0.26 CCOC(=O)CC(N)C(=O)O S108782 [0,2,1,0,0,0|0,0,1]=4 242 B10R0.26 CCOC(=O)CC(N)C(=O)O S334383 [0,2,1,0,0,0|0,0,1]=4 243 B10R0.42 CCOCCC(C)(C)C(=O)O PH007502 [0,2,1,0,0,0|1,0,0]=4 244 B10R0.75 NCCCCCC(N)C(=O)O PH008399 [0,2,1,0,0,0|0,0,0]=3 245 B10R0.130 CCOC(=O)C(O)(CC)CC S385484 [0,2,1,0,0,0|1,0,0]=4 246 B10R1.23 CN(C(=O)N)C1CCCC1 S345121 [1,1,0,0,0,1|1,0,0]=4 247 B10R1.23 N[C@@H](C(=O)O)C1CCCC1 PH016094 [1,1,0,0,0,1|0,0,0]=3 248 B10R1.23 N[C@H](C(=O)O)C1CCCC1 PH009812 [1,1,0,0,0,1|0,0,0]=3 249 B10R1.27 COC(=O)CC1CCNC1 CBR02412 [1,1,0,0,0,1|1,0,0]=4 250 B10R1.54 CN1CCC(C1)CC(=O)O CBR02303 [1,1,0,0,0,1|1,0,0]=4 251 B10R1.64 CN1CCCC1CC(=O)O PH018759 [1,1,0,0,0,1|1,0,0]=4 252 B10R1.64 CN1CCC[C@H]1CC(=O)O PH018830 [1,1,0,0,0,1|1,0,0]=4 253 B10R1.487 NCC1(CCOCC1)CO CDS006378 [1,1,0,0,0,1|0,0,1]=4 254 B10R1.14 COC(=O)C1CCC(=O)C1 SYX00133 [1,2,0,0,0,0|0,0,1]=4 255 B10R1.14 COC(=O)[C@@H]1C[C@@H](CN1)F OMC00007 [1,2,0,0,0,0|1,0,0]=4 256 B10R1.149 COC(=O)[C@@H]1CCC[C@@H]1N BBO000403 [1,2,0,0,0,0|0,0,0]=3 257 B10R1.194 CC1C(=O)CCC1C(=O)O PH018686 [1,2,0,0,0,0|0,0,1]=4 258 B10R1.39 CCN1CCC[C@H]1C(=O)O CBR01772 [1,2,0,0,0,0|1,0,0]=4 259 B10R1.529 CNCC1(CCCC1)CO CBR00413 [1,2,0,0,0,0|0,0,1]=4 260 B10R1.529 COCC1(CCCC1)CN CBR00880 [1,2,0,0,0,0|0,0,1]=4 261 B10R1.381 COCC1(CCC1)C(=O)O CBR00313 [0,2,0,0,1,0|1,0,0]=4 262 B12R1.1257 CC1(CCCC(=O)C1)CC(=O)O T235539 [0,1,0,0,0,2|1,0,0]=4 263 B12R1.1257 C[C@]1(CCCC(=O)C1)CC(=O)O T291870 [0,1,0,0,0,2|1,0,0]=4 264 B12R1.3824 CN1CCC(CC1)(CF)C(=O)O PH018910 [0,2,0,0,0,1|1,0,0]=4 265 B12R1.1960 CCN1CCCC(C1)(C)C(=O)O CBR01125 [0,2,0,0,0,1|1,0,0]=4 266 B12R1.1595 CCOC(=O)C1(CCCCC1)Br S918504 [0,2,0,0,0,1|1,0,0]=4 267 B12R1.1595 CCOC(=O)C1(CCCCC1)C PH015725 [0,2,0,0,0,1|1,0,0]=4 268 B12R1.1595 CCOC(=O)C1(CCCCC1)N CDS003919 [0,2,0,0,0,1|0,0,0]=3 269 B12R1.1595 CCOC(=O)C1(CCCCC1)O CDS020967 [0,2,0,0,0,1|1,0,0]=4 270 B12R1.1595 CCOC(=O)C1(CCOCC1)N CBR01670 [0,2,0,0,0,1|0,0,0]=3 271 B12R1.1595 CCOC(=O)C1(CCOCC1)O T177628 [0,2,0,0,0,1|1,0,0]=4 272 B12R1.3098 CN(C)C1(CCCCC1)C(=O)O R548529 [0,2,0,0,0,1|0,0,0]=3 273 B12R1.3098 CN(C)C1(CCNCC1)C(=O)O CDS002582 [0,2,0,0,0,1|0,0,0]=3 274 B12R1.3098 O=C(O)C1(CCOCC1)C(=O)O PH007981 [0,2,0,0,0,1|1,0,0]=4 275 B12R1.3889 CC1CCC(C1(C)C)(C)C(=O)O T216380 [0,3,0,0,0,0|1,0,0]=4 276 B12R1.3139 CC(C)C1CCC(C1)(C)C(=O)O PH001082 [0,3,0,0,0,0|1,0,0]=4 277 B8R1.2 O=CC1CCCCO1 CDS019507 [1,0,1,1,0,0|1,0,0]=4 278 B8R1.5 NC1CCCNC1=O CDS020148 [1,0,1,1,0,0|1,0,0]=4 279 B8R1.5 N[C@@H]1CCCC[C@H]1O CDS003416 [1,0,1,1,0,0|0,0,1]=4 280 B8R1.5 N[C@H]1CCCC[C@@H]1O CDS003415 [1,0,1,1,0,0|0,0,1]=4 281 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [1,0,1,1,0,0|1,0,0]=4 282 B8R1.34 O=C(O)CC1CNC1 PHB00031 [1,0,1,1,0,0|1,0,0]=4 283 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [1,0,1,1,0,0|1,0,0]=4 284 B8R1.18 CC1CC(C(=O)O1)C S327565 [1,0,1,1,0,0|0,0,0]=3 285 B10R1.18 NC(=O)CC1CCCCN1 CDS022187 [0,0,1,1,0,1|1,0,0]=4 286 B10R1.18 O=C(O)CC1CCCCN1 R409952 [0,0,1,1,0,1|0,0,0]=3 287 B10R1.61 CC(=O)[C@@H]1CCCC[C@@H]1N PH016419 [0,0,1,1,0,1|1,0,0]=4 288 B10R1.61 NC(=O)[C@@H]1CCCC[C@@H]1N BBO000407 [0,0,1,1,0,1|1,0,0]=4 289 B10R1.61 N[C@H]1CCCC[C@@H]1C(=O)O CDS008979 [0,0,1,1,0,1|0,0,0]=3 290 B10R1.61 O=C(O)[C@H]1CCCC[C@H]1O R548480 [0,0,1,1,0,1|1,0,0]=4 291 B10R1.275 CN1CCCC[C@@H](C1=O)N CDS014105 [0,1,1,1,0,0|1,0,0]=4 292 B10R1.13 NC1CCC(CC1)C(=O)O CDS000161 [0,1,1,1,0,0|1,0,0]=4 293 B10R1.13 O=C(O)C1CCC(CC1)F MNO000187 [0,1,1,1,0,0|1,0,0]=4 294 B10R1.13 [C@@H]1(CC[C@H](CC1)C(=O)O)O ANV00233 [0,1,1,1,0,0|1,0,0]=4 295 B10R1.182 COC(=O)C(N)C1COC1 SYX00444 [0,1,1,1,0,0|1,0,0]=4 296 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [0,1,1,1,0,0|1,0,0]=4 297 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [0,1,1,1,0,0|1,0,0]=4 298 B10R1.113 CN1CCNC(C1)C(=O)O CBR02466 [0,1,1,1,0,0|1,0,0]=4 299 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [0,1,1,1,0,0|1,0,0]=4 300 B10R1.113 O=C1CCCC(N1)C(=O)O CDS003761 [0,1,1,1,0,0|0,0,1]=4 301 B10R1.131 CCCC1OC(=O)C(O1)C S397873 [0,1,1,1,0,0|1,0,0]=4 302 B10R2.62 O=C1OC2CCC1CC2 PH008267 [0,0,1,2,0,0|1,0,0]=4 303 B10R2.62 [C@H]12CC[C@H](NC1)C(=O)O2 PH016451 [0,0,1,2,0,0|0,0,0]=3 304 B10R2.32 [C@@H]12CCC[C@@H]1C(=O)CC2 T298077 [1,1,0,1,0,0|1,0,0]=4 305 B10R2.99 O/N=C/1\CC2CCC1C2 S447749 [1,1,0,1,0,0|1,0,0]=4 306 B12R2.19 [C@@H]12CCCC[C@@]1(NC(=O)O2)C T167711 [0,0,0,1,0,2|1,0,0]=4 307 B12R2.2427 O=C(O)C12CCC(C1)CC2=O T295140 [0,1,0,1,0,1|1,0,0]=4 308 B6R1.11 NC(=O)C1CC1 S455989 [1,0,0,0,2,0|1,0,0]=4 309 B8R0.16 CCN(CC)CC(=O)O PH011958 [1,0,1,0,0,1|1,0,0]=4 310 B10R1.66 O=C(O)CCN1CCCC1 CDS002325 [1,0,0,0,0,2|1,0,0]=4 311 B12R1.3110 O=C(O)C#CC1(CCCCC1)O TMT00432 [0,0,0,0,0,3|1,0,0]=4