0 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [0,0,0,0,0,0|0,0,2]=2 1 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [0,0,0,0,0,0|1,0,0]=1 2 B8R0.8 CCCCC(C)C(C)O S374199 [0,0,0,0,0,0|1,0,1]=2 3 B8R0.8 CCCCC(N)C(=O)N CDS003890 [0,0,0,0,0,0|2,0,0]=2 4 B8R0.8 CSCCC(O)C(=O)O PH000120 [0,0,0,0,0,0|2,0,0]=2 5 B8R0.8 NCCCC(N)C(=O)O S594881 [0,0,0,0,0,0|2,0,0]=2 6 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.3 C(=O)C(=C)CCCC R425885 [1,0,0,0,0,0|0,0,2]=3 8 B7R0.3 CCCCC(N)CC CDS021471 [1,0,0,0,0,0|2,0,1]=4 9 B7R0.3 CCCN[C@@H](C)CO PH014617 [1,0,0,0,0,0|1,0,1]=3 10 B7R0.3 CCCN[C@H](C)CO PH014618 [1,0,0,0,0,0|1,0,1]=3 11 B7R0.3 CCCSC(C)CC S570672 [1,0,0,0,0,0|2,0,1]=4 12 B7R0.3 CCSCC(O)CO R161446 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.3 CCSCC(O)CO S327050 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.4 C=C(Br)CCCCBr S881252 [1,0,0,0,0,0|3,0,0]=4 15 B7R0.4 C=C=CCCC(=O)O CVT00110 [1,0,0,0,0,0|0,0,3]=4 16 B7R0.4 C=CCOCC(=O)O CDS023318 [1,0,0,0,0,0|1,0,2]=4 17 B7R0.4 CC(=O)NCCCO OTV000276 [1,0,0,0,0,0|3,0,0]=4 18 B7R0.4 CC(=O)OCCCS S786683 [1,0,0,0,0,0|3,0,0]=4 19 B7R0.4 CCC/C=C/C(=O)C CDS001219 [1,0,0,0,0,0|1,0,2]=4 20 B7R0.4 CCC/C=C/C(=O)N PH008310 [1,0,0,0,0,0|1,0,2]=4 21 B7R0.4 CCCCCC(=N)N CBR01197 [1,0,0,0,0,0|2,0,0]=3 22 B7R0.4 CCCCCC(C)Cl CDS000285 [1,0,0,0,0,0|2,0,1]=4 23 B7R0.4 CCCCNC(=O)C CDS013581 [1,0,0,0,0,0|2,0,0]=3 24 B7R0.4 CCCCNC(=S)N S565970 [1,0,0,0,0,0|2,1,0]=4 25 B7R0.4 CCCCSC(=N)N S500534 [1,0,0,0,0,0|3,0,0]=4 26 B7R0.4 CCCCSC(=N)N S557153 [1,0,0,0,0,0|3,0,0]=4 27 B7R0.4 CCCNC[C@@H](C)O PH016360 [1,0,0,0,0,0|2,0,1]=4 28 B7R0.4 CCO/C=C/C(=O)O CDS016341 [1,0,0,0,0,0|1,0,2]=4 29 B7R0.4 CCOCCC(=N)N PH016244 [1,0,0,0,0,0|3,0,0]=4 30 B7R0.4 CCOCCC(=O)O S448745 [1,0,0,0,0,0|1,0,0]=2 31 B7R0.4 CNCCCC(=O)O PH006886 [1,0,0,0,0,0|1,0,0]=2 32 B7R0.4 COCCCC(=O)O CDS021485 [1,0,0,0,0,0|1,0,0]=2 33 B7R0.4 COCCCC(C)O S671169 [1,0,0,0,0,0|2,0,1]=4 34 B7R0.4 CSCCCC(=O)O OTV000795 [1,0,0,0,0,0|1,0,0]=2 35 B7R0.4 CSCCOC(=O)C S375721 [1,0,0,0,0,0|3,0,0]=4 36 B7R0.4 N#CCCCC(=O)O CDS007802 [1,0,0,0,0,0|1,0,1]=3 37 B7R0.4 N#CCSCC(=O)O EME00129 [1,0,0,0,0,0|2,0,1]=4 38 B7R0.4 NC(=O)CCCCO S441481 [1,0,0,0,0,0|2,0,0]=3 39 B7R0.4 NC(=O)COCCO S449792 [1,0,0,0,0,0|3,0,0]=4 40 B7R0.4 NCCNCC(=O)O CDS000144 [1,0,0,0,0,0|2,0,0]=3 41 B7R0.4 NCCOCC(=O)O T160229 [1,0,0,0,0,0|2,0,0]=3 42 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [1,0,0,0,0,0|1,0,2]=4 43 B7R0.5 C(=O)NC(C)C(=O)O L159670 [1,0,0,0,0,0|2,0,1]=4 44 B7R0.5 CC(=O)C(Cl)CCO S561894 [1,0,0,0,0,0|3,0,0]=4 45 B7R0.5 CC(=O)N(C)CCN PH019599 [1,0,0,0,0,0|3,0,0]=4 46 B7R0.5 CC(=O)N(C)CCO CBR01454 [1,0,0,0,0,0|3,0,0]=4 47 B7R0.5 CC(OC=O)C(=O)O PH007044 [1,0,0,0,0,0|2,0,1]=4 48 B7R0.5 CCCC(=C(C)C)C R289469 [1,0,0,0,0,0|2,0,1]=4 49 B7R0.5 CCCC(C)C(C)O S433373 [1,0,0,0,0,0|1,0,1]=3 50 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [1,0,0,0,0,0|2,0,0]=3 51 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,0,0,0,0,0|1,0,0]=2 52 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,0,0,0,0,0|1,0,0]=2 53 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,0,0,0,0,0|1,0,0]=2 54 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [1,0,0,0,0,0|1,0,2]=4 55 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,0,0,0,0,0|1,0,0]=2 56 B7R0.5 NCCC(N)C(=O)O PH018181 [1,0,0,0,0,0|2,0,0]=3 57 B9R0.6 CCCC(O)C(C)C(C)O S405051 [0,1,0,0,0,0|1,0,1]=3 58 B9R0.7 CC(=NOC(C)C(=O)O)C PH010956 [0,1,0,0,0,0|2,0,1]=4 59 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [0,1,0,0,0,0|2,0,1]=4 60 B9R0.7 C[S+](C)CCC(N)C(=O)O S582026 [0,1,0,0,0,0|2,0,0]=3 61 B9R0.7 C[S+](C)CCC(N)C(=O)O S859427 [0,1,0,0,0,0|2,0,0]=3 62 B9R0.7 [C@@H](N)(CCC(=O)N)C(=O)O S452084 [0,1,0,0,0,0|2,0,1]=4 63 B9R0.7 [C@H](N)(CCC(=O)[O-])C(=O)O S372226 [0,1,0,0,0,0|2,0,1]=4 64 B9R0.13 C(=C(\CC)/C(=O)C)\CCC S129674 [0,1,0,0,0,0|1,0,2]=4 65 B9R0.13 CCCC/C(=N\O)/C(=O)O PH007213 [0,1,0,0,0,0|1,0,1]=3 66 B9R0.13 CCN(CCCN)C(=O)C PH010126 [0,1,0,0,0,0|3,0,0]=4 67 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S343889 [0,1,0,0,0,0|2,0,1]=4 68 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S789798 [0,1,0,0,0,0|2,0,1]=4 69 B9R0.42 CC(NC(=O)CN)C(=O)O S362166 [0,1,0,0,0,0|2,0,1]=4 70 B9R0.42 CC(NC(=O)CN)C(=O)O S451851 [0,1,0,0,0,0|2,0,1]=4 71 B9R0.42 CCN(C)CC(C)C(=O)O CBR01343 [0,1,0,0,0,0|1,0,0]=2 72 B9R0.47 CC(NCCC#N)C(=O)O S114073 [0,1,0,0,0,0|1,0,1]=3 73 B9R0.47 [C@@H](N)(CSCCO)C(=O)O PH010771 [0,1,0,0,0,0|2,0,0]=3 74 B9R0.51 CCCCC(C)(C)C(=O)O PH000318 [0,1,0,0,0,0|0,0,0]=1 75 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [0,0,0,1,0,0|2,0,0]=3 76 B9R1.5 O=C1CCCCCC1=O PH003588 [0,0,0,1,0,0|2,0,1]=4 77 B9R1.5 O[C@@H]1CCCCC[C@H]1O S435201 [0,0,0,1,0,0|2,0,1]=4 78 B9R1.6 CC(=O)C1CCCCC1 PH000084 [0,0,0,1,0,0|1,0,0]=2 79 B9R1.6 CC(=O)C1CCCNC1 CBR02306 [0,0,0,1,0,0|2,0,0]=3 80 B9R1.6 N=C(N)N1CCCCC1 CDS014887 [0,0,0,1,0,0|3,0,0]=4 81 B9R1.6 NC(=O)C1CCCCN1 CDS009633 [0,0,0,1,0,0|2,0,0]=3 82 B9R1.6 NC(=O)N1CCNCC1 CDS002866 [0,0,0,1,0,0|3,0,0]=4 83 B9R1.6 NC(=S)C1CCNCC1 CBR01740 [0,0,0,1,0,0|2,1,0]=4 84 B9R1.6 O=C(Cl)C1CC=CCC1 PH015122 [0,0,0,1,0,0|1,0,2]=4 85 B9R1.6 O=C(Cl)C1CCOCC1 CDS016614 [0,0,0,1,0,0|2,0,0]=3 86 B9R1.6 O=C(Cl)C1CCOCC1 SYX00374 [0,0,0,1,0,0|2,0,0]=3 87 B9R1.6 O=C(O)C1=COCCC1 CDS022220 [0,0,0,1,0,0|1,0,2]=4 88 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [0,0,0,1,0,0|1,0,0]=2 89 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [0,0,0,1,0,0|1,0,0]=2 90 B9R1.6 O=C(O)C1CCSCN1 CBR00886 [0,0,0,1,0,0|2,0,0]=3 91 B9R1.6 O=C(O)C1CNCCN1 PH011527 [0,0,0,1,0,0|2,0,0]=3 92 B9R1.6 O=C(O)C1CNCCO1 CDS017627 [0,0,0,1,0,0|2,0,0]=3 93 B9R1.23 CN1CC(CC1=O)CN CBR00012 [0,0,0,1,0,0|3,0,0]=4 94 B9R1.35 CC(=O)N1CCC(C1)O CDS023189 [0,0,0,1,0,0|3,0,0]=4 95 B9R1.35 CC(=O)N1CC[C@@H](C1)O CDS023190 [0,0,0,1,0,0|3,0,0]=4 96 B9R1.35 CC1=NOC(C1)C(=O)O CBR01505 [0,0,0,1,0,0|2,0,1]=4 97 B9R1.35 N[C@@H]1C=C[C@@H](C1)C(=O)O CDS007467 [0,0,0,1,0,0|1,0,2]=4 98 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [0,0,0,1,0,0|1,0,0]=2 99 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [0,0,0,1,0,0|2,0,0]=3 100 B9R1.40 CC1(CCCCC1O)O S352799 [0,0,0,1,0,0|2,0,1]=4 101 B9R1.40 CC1CCCCC1(F)F MNO000101 [0,0,0,1,0,0|2,0,1]=4 102 B9R1.40 O=S1(=O)CCCCC1Cl T166502 [0,0,0,1,0,0|2,0,1]=4 103 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [0,0,0,1,0,0|1,0,0]=2 104 B9R1.163 CC1(CCCC1)C(=O)N S11585 [0,0,0,1,0,0|1,0,0]=2 105 B9R1.163 CC1(OCCO1)C(=O)O CBR01802 [0,0,0,1,0,0|2,0,0]=3 106 B9R1.163 O=C(O)C1(CCCC1)O CBR00072 [0,0,0,1,0,0|1,0,0]=2 107 B9R1.163 O=C(O)C1(CCSC1)O PH001084 [0,0,0,1,0,0|2,0,0]=3 108 B9R0.4 CCCCC(=O)CC(=O)C CDS001230 [0,0,0,0,0,1|2,0,1]=4 109 B9R0.4 CCCCC(=O)CC(=O)C S839590 [0,0,0,0,0,1|2,0,1]=4 110 B9R0.4 CCCCC(N)CC(=O)O CBR00513 [0,0,0,0,0,1|1,0,0]=2 111 B6R0.1 CC(CO)CCN CDS000171 [2,0,0,0,0,0|1,0,1]=4 112 B6R0.1 CCCC(C)NC PH018184 [2,0,0,0,0,0|2,0,0]=4 113 B6R0.1 C[C@@H](CO)CCN CDS000036 [2,0,0,0,0,0|1,0,1]=4 114 B6R0.4 CCCCC(=N)N PH017352 [2,0,0,0,0,0|2,0,0]=4 115 B6R0.4 CCCCC(=S)N PH000512 [2,0,0,0,0,0|1,1,0]=4 116 B6R0.4 CCCSC(=O)C CDS000298 [2,0,0,0,0,0|1,0,1]=4 117 B6R0.4 CCCSC(C)C S570702 [2,0,0,0,0,0|1,0,1]=4 118 B6R0.4 CCNCC(=O)N S877379 [2,0,0,0,0,0|2,0,0]=4 119 B6R0.4 CCNCC(=O)N S986194 [2,0,0,0,0,0|2,0,0]=4 120 B6R0.4 CCSCC(=O)C S614262 [2,0,0,0,0,0|1,0,1]=4 121 B6R0.4 CNCCC(=O)O CDS013939 [2,0,0,0,0,0|1,0,0]=3 122 B6R0.4 CSCCC(=O)Cl CDS000414 [2,0,0,0,0,0|2,0,0]=4 123 B6R0.4 CSCCC(C)C S351520 [2,0,0,0,0,0|1,0,1]=4 124 B6R0.4 N#CCCC(=O)O CDS009069 [2,0,0,0,0,0|1,0,1]=4 125 B6R0.4 NC(=O)CCCCl OTV000845 [2,0,0,0,0,0|2,0,0]=4 126 B6R0.4 O=C(O)CCCS CDS004545 [2,0,0,0,0,0|1,0,0]=3 127 B6R0.6 C=CCSCCC S357391 [2,0,0,0,0,0|2,0,0]=4 128 B6R0.6 CCCCCSC S357952 [2,0,0,0,0,0|2,0,0]=4 129 B6R0.6 CCCCNC=O S550981 [2,0,0,0,0,0|1,0,0]=3 130 B6R0.6 CCCSCCO S408859 [2,0,0,0,0,0|1,0,1]=4 131 B6R0.6 CCSCCCO PH017932 [2,0,0,0,0,0|1,0,1]=4 132 B6R0.6 COCCCC=O CDS022820 [2,0,0,0,0,0|1,0,0]=3 133 B6R0.6 COCCNC=O PH007296 [2,0,0,0,0,0|2,0,0]=4 134 B6R0.3 CC(CN)C(=O)O CDS014136 [2,0,0,0,0,0|1,0,0]=3 135 B6R0.3 CC(CS)C(=O)O CDS000283 [2,0,0,0,0,0|1,0,0]=3 136 B6R0.3 CCC(C)C(=O)N S799637 [2,0,0,0,0,0|1,0,0]=3 137 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [2,0,0,0,0,0|1,0,1]=4 138 B6R0.3 CCC(N)C(=O)N S784044 [2,0,0,0,0,0|2,0,0]=4 139 B6R0.3 CCC(O)C(=O)O CDS000492 [2,0,0,0,0,0|1,0,0]=3 140 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [2,0,0,0,0,0|1,0,1]=4 141 B6R0.3 CNC(C)C(=O)N CBR00065 [2,0,0,0,0,0|2,0,0]=4 142 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [2,0,0,0,0,0|1,0,0]=3 143 B6R0.3 NCC(N)C(=O)O R278769 [2,0,0,0,0,0|2,0,0]=4 144 B8R0.1 C/C=C\C(O)CCCC S364290 [1,1,0,0,0,0|2,0,0]=4 145 B8R0.1 CCCCN(C)CCO PH017931 [1,1,0,0,0,0|1,0,1]=4 146 B8R0.3 CCCC(O)C(C)CC S412430 [1,1,0,0,0,0|1,0,1]=4 147 B8R0.6 CCCCSC(C)CC S570613 [1,1,0,0,0,0|1,0,1]=4 148 B8R0.6 O=CCCCC(O)C=O PH009970 [1,1,0,0,0,0|1,0,1]=4 149 B8R0.11 CCCCC(CC)CCl S431516 [1,1,0,0,0,0|1,0,1]=4 150 B8R0.11 CCCCC(CC)CN CDS000347 [1,1,0,0,0,0|1,0,1]=4 151 B8R0.19 CCC(C)CC(O)CC S430854 [1,1,0,0,0,0|1,0,1]=4 152 B8R0.19 CC[C@H](C)C[C@H](C)CO T297186 [1,1,0,0,0,0|0,0,1]=3 153 B8R0.19 C[C@H](CO)C[C@@H](C)CO T297240 [1,1,0,0,0,0|1,0,1]=4 154 B8R0.25 CCCCC(C)(O)CC S433217 [1,1,0,0,0,0|1,0,1]=4 155 B8R0.25 CCCCC(Cl)(Cl)C=O PH014412 [1,1,0,0,0,0|1,0,0]=3 156 B8R0.5 CCCC(=O)CC(=O)C S839566 [1,1,0,0,0,0|1,0,1]=4 157 B8R0.5 CCCC(N)CC(=O)O BBO000362 [1,1,0,0,0,0|0,0,0]=2 158 B8R0.7 C=CCOCCC(=O)O CDS000343 [1,1,0,0,0,0|0,0,2]=4 159 B8R0.7 CC(=O)NCCCCN CDS021099 [1,1,0,0,0,0|2,0,0]=4 160 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [1,1,0,0,0,0|0,0,1]=3 161 B8R0.7 CCCCCOC(=O)Cl CDS000346 [1,1,0,0,0,0|1,0,0]=3 162 B8R0.7 CCCCOCC(=O)O CDS008145 [1,1,0,0,0,0|0,0,0]=2 163 B8R0.7 CCCC[Hg]OC(=O)C S814512 [1,1,0,0,0,0|2,0,0]=4 164 B8R0.7 CCCNCCC(=O)O OTV000481 [1,1,0,0,0,0|0,0,0]=2 165 B8R0.7 CCSCCCC(=O)O PH008798 [1,1,0,0,0,0|0,0,0]=2 166 B8R0.7 N#CCCNCC(=O)O R436143 [1,1,0,0,0,0|1,0,1]=4 167 B8R0.7 NC(=O)CCCCCBr CDS003086 [1,1,0,0,0,0|1,0,0]=3 168 B8R0.7 NCCCCCC(=O)N CDS015235 [1,1,0,0,0,0|1,0,0]=3 169 B8R0.7 NCCSCCC(=O)O PH011733 [1,1,0,0,0,0|1,0,0]=3 170 B8R0.7 O=C(O)CCNCCO S888699 [1,1,0,0,0,0|1,0,0]=3 171 B8R0.7 O=C(O)CCOCCO CDS021155 [1,1,0,0,0,0|1,0,0]=3 172 B8R0.21 CCCCCC(C)(C)O S431567 [1,1,0,0,0,0|1,0,1]=4 173 B8R0.21 CCCCCS(=O)(=O)O PH018433 [1,1,0,0,0,0|1,0,0]=3 174 B8R0.21 CCCCNS(=O)(=O)O R159344 [1,1,0,0,0,0|2,0,0]=4 175 B8R0.28 CC(=O)CCCC(=O)N PH008391 [1,1,0,0,0,0|1,0,1]=4 176 B8R0.28 CC(=O)CCCC(C)C CDS000306 [1,1,0,0,0,0|1,0,0]=3 177 B8R0.28 CC(=O)CCCN(C)C PH014778 [1,1,0,0,0,0|2,0,0]=4 178 B8R0.28 CC(=O)CSCC(C)C EME00074 [1,1,0,0,0,0|2,0,0]=4 179 B8R0.28 CC(C)CCCC(=O)O CDS003381 [1,1,0,0,0,0|0,0,0]=2 180 B8R0.28 CC(C)COCC(=O)O CDS014100 [1,1,0,0,0,0|1,0,0]=3 181 B8R0.28 CC(C)NCCC(=O)N CDS021106 [1,1,0,0,0,0|2,0,0]=4 182 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [1,1,0,0,0,0|1,0,1]=4 183 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [1,1,0,0,0,0|1,0,1]=4 184 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [1,1,0,0,0,0|1,0,0]=3 185 B8R0.2 CCC(C)C(C)C(C)O S416983 [1,1,0,0,0,0|1,0,1]=4 186 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [1,1,0,0,0,0|1,0,0]=3 187 B8R0.2 O=C(O)C(Br)C(Br)CBr S881333 [1,1,0,0,0,0|2,0,0]=4 188 B8R0.12 CCCC(C)(C)C(=O)C PH011400 [1,1,0,0,0,0|1,0,0]=3 189 B8R0.12 CCCC(C)(O)C(=O)C PH007070 [1,1,0,0,0,0|1,0,0]=3 190 B8R0.12 CSCC(C)(C)C(=O)O PH007648 [1,1,0,0,0,0|1,0,0]=3 191 B8R0.14 CCCC(C)C(C)(C)O S433187 [1,1,0,0,0,0|1,0,1]=4 192 B8R0.14 CCCC(C)S(=O)(=O)Cl CDS005988 [1,1,0,0,0,0|1,0,1]=4 193 B8R0.14 CCCC(O)P(=O)(O)O PH007233 [1,1,0,0,0,0|2,0,0]=4 194 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [1,1,0,0,0,0|0,0,2]=4 195 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [1,1,0,0,0,0|1,0,1]=4 196 B8R0.23 CC(C)CC(N)C(=O)N S788902 [1,1,0,0,0,0|2,0,0]=4 197 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [1,1,0,0,0,0|1,0,0]=3 198 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [1,1,0,0,0,0|2,0,0]=4 199 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [1,1,0,0,0,0|1,0,0]=3 200 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [1,1,0,0,0,0|1,0,0]=3 201 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [1,1,0,0,0,0|1,0,0]=3 202 B10R0.6 CCCOCC(C)OC(=O)C S84450 [0,1,0,0,0,1|1,0,0]=3 203 B10R0.44 CC[C@@H](C)C[C@H](N)CC(=O)O PH001846 [0,1,0,0,0,1|1,0,0]=3 204 B10R0.13 CC(CC(=O)O)C(C)C(=O)O S408042 [0,2,0,0,0,0|1,0,1]=4 205 B10R0.43 C/C(=C/CC(C)(C)C(=O)O)/Cl PH007631 [0,2,0,0,0,0|0,0,2]=4 206 B10R0.43 CC(=O)CCC(C)(C)C(=O)O PH007646 [0,2,0,0,0,0|0,0,1]=3 207 B10R0.84 CCC(CCC(C)C)C(=O)N PH008853 [0,2,0,0,0,0|1,0,0]=3 208 B10R0.93 CC(Br)C(=O)NC(C)C(=O)O S342726 [0,2,0,0,0,0|1,0,1]=4 209 B10R0.93 CC(CC(C)C(=O)O)C(=O)O R179523 [0,2,0,0,0,0|1,0,1]=4 210 B10R0.93 C[C@@H](C[C@@H](C)C(=O)O)C(=O)O T257133 [0,2,0,0,0,0|1,0,1]=4 211 B10R0.83 COC(=O)C(Br)CCCCBr S943185 [0,2,0,0,0,0|1,0,0]=3 212 B10R0.85 C#CC(O)C(CC)CCCC S349518 [0,2,0,0,0,0|1,0,1]=4 213 B10R0.85 CCCCN(CC)C(=O)CCl PH010558 [0,2,0,0,0,0|2,0,0]=4 214 B10R0.17 CCCCC(C(=O)C)C(C)C S351725 [0,2,0,0,0,0|1,0,0]=3 215 B10R0.17 CCCCC(C(=O)N)C(=O)N PH009401 [0,2,0,0,0,0|1,0,1]=4 216 B10R0.17 CCCCC(C(=O)O)C(C)C PH010077 [0,2,0,0,0,0|0,0,0]=2 217 B10R0.88 C(=O)NC(CCSC)C(=O)O S601047 [0,2,0,0,0,0|1,0,1]=4 218 B10R0.133 CCCCC(C)(CC)C(=O)O S876577 [0,2,0,0,0,0|0,0,0]=2 219 B10R0.26 CCOC(=O)CC(N)C(=O)O S108782 [0,2,0,0,0,0|1,0,1]=4 220 B10R0.26 CCOC(=O)CC(N)C(=O)O S334383 [0,2,0,0,0,0|1,0,1]=4 221 B10R0.26 CNCC(=O)NC(C)C(=O)O S777439 [0,2,0,0,0,0|1,0,1]=4 222 B10R0.42 C=CCCCC(C)(C)C(=O)O PH002545 [0,2,0,0,0,0|0,0,1]=3 223 B10R0.42 CCOCCC(C)(C)C(=O)O PH007502 [0,2,0,0,0,0|0,0,0]=2 224 B10R0.75 NCCCCCC(N)C(=O)O PH008399 [0,2,0,0,0,0|1,0,0]=3 225 B10R0.98 CC(CCCC(=O)O)C(=O)O T271314 [0,2,0,0,0,0|0,0,1]=3 226 B10R0.98 CC(SCCC(=O)O)C(=O)O PH010075 [0,2,0,0,0,0|1,0,1]=4 227 B8R1.1 CCC1CCC(C1)C R289752 [1,0,0,1,0,0|1,0,1]=4 228 B8R1.2 NNC1CCCCC1 S859435 [1,0,0,1,0,0|2,0,0]=4 229 B8R1.2 O=CC1CCCCO1 CDS019507 [1,0,0,1,0,0|1,0,0]=3 230 B8R1.2 O=CC1CCNCC1 CDS013816 [1,0,0,1,0,0|1,0,0]=3 231 B8R1.2 O=CC1CCOCC1 CDS020197 [1,0,0,1,0,0|1,0,0]=3 232 B8R1.2 O=CC1CCSCC1 CDS020250 [1,0,0,1,0,0|1,0,0]=3 233 B8R1.2 OCC1CCCOC1 CDS015486 [1,0,0,1,0,0|1,0,1]=4 234 B8R1.2 SCC1CCCCC1 CDS020661 [1,0,0,1,0,0|0,1,1]=4 235 B8R1.5 CC1SCCNC1=O R305707 [1,0,0,1,0,0|2,0,0]=4 236 B8R1.5 NC1CCCNC1=O CDS020148 [1,0,0,1,0,0|2,0,0]=4 237 B8R1.5 N[C@@H]1CCCC[C@H]1O CDS003416 [1,0,0,1,0,0|1,0,1]=4 238 B8R1.5 N[C@H]1CCCC[C@@H]1O CDS003415 [1,0,0,1,0,0|1,0,1]=4 239 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [1,0,0,1,0,0|2,0,0]=4 240 B8R1.5 O=C1CCOCC1F SYX00096 [1,0,0,1,0,0|2,0,0]=4 241 B8R1.5 OC1CCCCC1Br PH007482 [1,0,0,1,0,0|1,0,1]=4 242 B8R1.22 CC1CCCCCO1 T168866 [1,0,0,1,0,0|2,0,0]=4 243 B8R1.50 CC1CCC(C1O)O S352810 [1,0,0,1,0,0|1,0,1]=4 244 B8R1.52 C[C@]1(CCCN1)CO CDS021337 [1,0,0,1,0,0|1,0,1]=4 245 B8R1.4 CC1CCOS(=O)O1 S359173 [1,0,0,1,0,0|2,0,0]=4 246 B8R1.7 NC(=O)C1CCCC1 EME00440 [1,0,0,1,0,0|1,0,0]=3 247 B8R1.7 NC(=O)C1CCCN1 CDS008010 [1,0,0,1,0,0|2,0,0]=4 248 B8R1.7 O=C(O)C1CCNC1 CDS007406 [1,0,0,1,0,0|1,0,0]=3 249 B8R1.7 O=C(O)[C@@H]1CSCN1 PH000111 [1,0,0,1,0,0|2,0,0]=4 250 B8R1.19 CC1CCCS1(=O)=O S566659 [1,0,0,1,0,0|1,0,1]=4 251 B8R1.34 O=C(O)C=C1CCC1 T165123 [1,0,0,1,0,0|0,0,2]=4 252 B8R1.34 O=C(O)CC1CNC1 PHB00031 [1,0,0,1,0,0|1,0,0]=3 253 B8R1.35 O=C(O)/C=C\C1CC1 PH008009 [1,0,0,1,0,0|0,0,2]=4 254 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [1,0,0,1,0,0|1,0,0]=3 255 B8R1.18 CC1CC(C(=O)O1)C S327565 [1,0,0,1,0,0|0,0,0]=2 256 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [1,0,0,1,0,0|1,0,0]=3 257 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [1,0,0,1,0,0|1,0,0]=3 258 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [1,0,0,1,0,0|1,0,1]=4 259 B8R1.78 CC1(COC1)C(=O)O SYX00377 [1,0,0,1,0,0|1,0,0]=3 260 B10R1.18 CC(=O)CC1CCCCC1 CDS001548 [0,0,0,1,0,1|1,0,0]=3 261 B10R1.18 CC(=O)CN1CCCCC1 R433675 [0,0,0,1,0,1|2,0,0]=4 262 B10R1.18 CC(=O)NC1CCCCC1 PH004244 [0,0,0,1,0,1|1,0,0]=3 263 B10R1.18 CC(=O)NC1CCNCC1 CDS000127 [0,0,0,1,0,1|2,0,0]=4 264 B10R1.18 N=C(N)NC1CCCCC1 L255009 [0,0,0,1,0,1|2,0,0]=4 265 B10R1.18 N=C(N)SC1CCCCC1 S822655 [0,0,0,1,0,1|2,0,0]=4 266 B10R1.18 NC(=O)CC1CCCCN1 CDS022187 [0,0,0,1,0,1|2,0,0]=4 267 B10R1.18 NC(=O)CN1CCCCC1 OTV000055 [0,0,0,1,0,1|2,0,0]=4 268 B10R1.18 NC(=O)NC1CCCCC1 S375047 [0,0,0,1,0,1|1,0,0]=3 269 B10R1.18 NC(=S)NC1CCCCC1 PH002195 [0,0,0,1,0,1|1,1,0]=4 270 B10R1.18 O=C(O)CC1CCCCN1 R409952 [0,0,0,1,0,1|1,0,0]=3 271 B10R1.18 O=C(O)CC1CCCNC1 PH010234 [0,0,0,1,0,1|1,0,0]=3 272 B10R1.18 O=C(O)CC1CCNCC1 CBR01414 [0,0,0,1,0,1|1,0,0]=3 273 B10R1.18 O=C(O)CC1CCNCC1 CDS007853 [0,0,0,1,0,1|1,0,0]=3 274 B10R1.18 O=C(O)CC1CCNCC1 CDS021798 [0,0,0,1,0,1|1,0,0]=3 275 B10R1.18 O=C(O)CC1CCOCC1 CDS006056 [0,0,0,1,0,1|1,0,0]=3 276 B10R1.18 O=C(O)CN1CCCCC1 CDS005123 [0,0,0,1,0,1|1,0,0]=3 277 B10R1.18 O=C(O)CN1CCCCC1 L481130 [0,0,0,1,0,1|1,0,0]=3 278 B10R1.18 O=C(O)CN1CCOCC1 ANV00112 [0,0,0,1,0,1|2,0,0]=4 279 B10R1.18 O=C(O)CN1CCOCC1 CDS007579 [0,0,0,1,0,1|2,0,0]=4 280 B10R1.18 OB(O)CC1CCCCC1 CDS004056 [0,0,0,1,0,1|1,0,1]=4 281 B10R1.54 CN1CCC(C1)CC(=O)O CBR02303 [0,0,0,1,0,1|1,0,0]=3 282 B10R1.61 CC(=O)[C@@H]1CCCC[C@@H]1N PH016419 [0,0,0,1,0,1|2,0,0]=4 283 B10R1.61 CC1=C(CCCO1)C(=O)O PH006887 [0,0,0,1,0,1|1,0,1]=4 284 B10R1.61 CC1C=CCCC1C(=O)O PH008388 [0,0,0,1,0,1|0,0,2]=4 285 B10R1.61 CC1CNCCC1C(=O)O CDS008293 [0,0,0,1,0,1|1,0,0]=3 286 B10R1.61 NC(=O)[C@@H]1CCCC[C@@H]1N BBO000407 [0,0,0,1,0,1|2,0,0]=4 287 B10R1.61 N[C@H]1CCCC[C@@H]1C(=O)O CDS008979 [0,0,0,1,0,1|1,0,0]=3 288 B10R1.61 O=C(O)C1CCCCC1=O CDS021562 [0,0,0,1,0,1|1,0,1]=4 289 B10R1.61 O=C(O)[C@H]1CCCC[C@H]1O R548480 [0,0,0,1,0,1|1,0,0]=3 290 B10R1.28 CC(C)(O)C1CCCCC1 T294985 [0,1,0,1,0,0|1,0,1]=4 291 B10R1.28 O=S(=O)(O)C1CCCCC1 PH018131 [0,1,0,1,0,0|1,0,0]=3 292 B10R1.300 O=C1NCCCCC1(Br)Br S871486 [0,1,0,1,0,0|2,0,0]=4 293 B10R1.300 O=C1NCCCCC1(Cl)Cl R429457 [0,1,0,1,0,0|2,0,0]=4 294 B10R1.23 CN(C(=O)N)C1CCCC1 S345121 [0,1,0,1,0,0|2,0,0]=4 295 B10R1.23 N[C@@H](C(=O)O)C1CCCC1 PH016094 [0,1,0,1,0,0|1,0,0]=3 296 B10R1.23 N[C@H](C(=O)O)C1CCCC1 PH009812 [0,1,0,1,0,0|1,0,0]=3 297 B10R1.275 CN1CCCC[C@@H](C1=O)N CDS014105 [0,1,0,1,0,0|2,0,0]=4 298 B10R1.275 O=C1C(CCCCC1Br)Br S330213 [0,1,0,1,0,0|2,0,0]=4 299 B10R1.13 CC(=O)N1CCC(CC1)N CDS010756 [0,1,0,1,0,0|2,0,0]=4 300 B10R1.13 CC1CCC(CC1)C(C)O PH000605 [0,1,0,1,0,0|1,0,1]=4 301 B10R1.13 CN1CCC(CC1)C(=O)O PH009778 [0,1,0,1,0,0|1,0,0]=3 302 B10R1.13 NC1CCC(CC1)C(=O)O CDS000161 [0,1,0,1,0,0|0,0,0]=2 303 B10R1.13 O=C(O)C1CCC(CC1)F MNO000187 [0,1,0,1,0,0|0,0,0]=2 304 B10R1.13 [C@@H]1(CC[C@H](CC1)C(=O)O)O ANV00233 [0,1,0,1,0,0|0,0,0]=2 305 B10R1.58 CN1CC(CC1=O)C(=O)O PH009903 [0,1,0,1,0,0|1,0,1]=4 306 B10R1.359 CC1(NC(CS1)C(=O)O)C S71006 [0,1,0,1,0,0|2,0,0]=4 307 B10R1.359 CC1(NC(CS1)C(=O)O)C S942316 [0,1,0,1,0,0|2,0,0]=4 308 B10R1.470 CC1=CC(CC1)(C)C(=O)N T183784 [0,1,0,1,0,0|1,0,1]=4 309 B10R1.7 CC1CCCCCCC1=O S53075 [0,1,0,1,0,0|1,0,0]=3 310 B10R1.14 COC(=O)C1CCC(=O)C1 SYX00133 [0,1,0,1,0,0|1,0,1]=4 311 B10R1.14 COC(=O)[C@@H]1C[C@@H](CN1)F OMC00007 [0,1,0,1,0,0|2,0,0]=4 312 B10R1.15 CC(C=O)C1CCCCC1 PH015130 [0,1,0,1,0,0|1,0,1]=4 313 B10R1.15 CC(CO)C1CCCCC1 PH015232 [0,1,0,1,0,0|1,0,1]=4 314 B10R1.15 CCC(=O)C1CCCNC1 CBR01650 [0,1,0,1,0,0|2,0,0]=4 315 B10R1.15 CCC(O)C1CCCCC1 PH000035 [0,1,0,1,0,0|1,0,1]=4 316 B10R1.15 CNC(=O)C1CCCNC1 CBR00913 [0,1,0,1,0,0|2,0,0]=4 317 B10R1.15 CNC(=O)C1CCCNC1 CDS017102 [0,1,0,1,0,0|2,0,0]=4 318 B10R1.15 CNC(=O)N1CCCCC1 S379557 [0,1,0,1,0,0|2,0,0]=4 319 B10R1.15 COC(=O)C1CC=CCC1 EME00035 [0,1,0,1,0,0|0,0,2]=4 320 B10R1.15 COC(=O)C1CNCCO1 CDS024237 [0,1,0,1,0,0|2,0,0]=4 321 B10R1.15 COC(=O)N1CCNCC1 CDS013607 [0,1,0,1,0,0|2,0,0]=4 322 B10R1.15 COC(=O)[C@@H]1CCCNC1 CDS019515 [0,1,0,1,0,0|1,0,0]=3 323 B10R1.15 NCC(=O)N1CCCCC1 CDS002437 [0,1,0,1,0,0|2,0,0]=4 324 B10R1.15 NNC(=O)C1CCCCC1 R703435 [0,1,0,1,0,0|1,0,0]=3 325 B10R1.15 O=C(CBr)N1CCCCC1 CBR00242 [0,1,0,1,0,0|2,0,0]=4 326 B10R1.15 O=C(CI)N1CCCCC1 PH006191 [0,1,0,1,0,0|2,0,0]=4 327 B10R1.29 CCCCN1CCCC1=O S434221 [0,1,0,1,0,0|2,0,0]=4 328 B10R1.176 CN1CC(OCC1=O)CN PH018254 [0,1,0,1,0,0|2,0,0]=4 329 B10R1.182 COC(=O)C(N)C1COC1 SYX00444 [0,1,0,1,0,0|2,0,0]=4 330 B10R1.230 C#C[C@]1(CCCC[C@H]1C)O PH016335 [0,1,0,1,0,0|1,0,1]=4 331 B10R1.411 COC(=O)C1(CCCC1)N PH010854 [0,1,0,1,0,0|1,0,0]=3 332 B10R1.31 CCC1NC(CS1)C(=O)O S982571 [0,1,0,1,0,0|1,0,0]=3 333 B10R1.31 CNC1CCN(C1)C(=O)C PH019360 [0,1,0,1,0,0|2,0,0]=4 334 B10R1.38 C[C@@]1(CCCC[C@H]1CN)O BBO000381 [0,1,0,1,0,0|1,0,1]=4 335 B10R1.194 CC1C(=O)CCC1C(=O)O PH018686 [0,1,0,1,0,0|1,0,1]=4 336 B10R1.348 O=C(O)C1CCC=CCC1 T165824 [0,1,0,1,0,0|0,0,1]=3 337 B10R1.348 O=[N+]([O-])C1CCCCCC1 S919098 [0,1,0,1,0,0|1,0,1]=4 338 B10R1.113 CC(=O)N1CCCC(C1)N CBR00904 [0,1,0,1,0,0|2,0,0]=4 339 B10R1.113 CC(=O)N1CCCC(C1)O CBR01458 [0,1,0,1,0,0|2,0,0]=4 340 B10R1.113 CN1CCCC(C1)C(=N)N CBR02420 [0,1,0,1,0,0|2,0,0]=4 341 B10R1.113 CN1CCCC(C1)C(=O)N PH013754 [0,1,0,1,0,0|1,0,0]=3 342 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [0,1,0,1,0,0|0,0,0]=2 343 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [0,1,0,1,0,0|0,0,0]=2 344 B10R1.113 CN1CCNC(C1)C(=O)O CBR02466 [0,1,0,1,0,0|1,0,0]=3 345 B10R1.113 CN1CCOC(C1)C(=O)O CDS009752 [0,1,0,1,0,0|1,0,0]=3 346 B10R1.113 NC(=O)[C@H]1CCC[C@@H](C1)N CDS023691 [0,1,0,1,0,0|1,0,0]=3 347 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [0,1,0,1,0,0|0,0,0]=2 348 B10R1.113 O=C(O)C1CNCC(C1)O CDS021813 [0,1,0,1,0,0|1,0,0]=3 349 B10R1.113 O=C1CCCC(N1)C(=O)O CDS003761 [0,1,0,1,0,0|1,0,1]=4 350 B10R1.118 CC1CC(C(=O)OC1=O)C S494208 [0,1,0,1,0,0|1,0,1]=4 351 B10R1.277 CC1CCCC(=O)CC1=O T271306 [0,1,0,1,0,0|1,0,1]=4 352 B10R1.408 COC(=O)[C@@H]1C[C@@H]1C(=O)O PH009688 [0,1,0,1,0,0|1,0,1]=4 353 B10R1.131 CCCC1OC(=O)C(O1)C S397873 [0,1,0,1,0,0|0,0,0]=2 354 B10R1.131 CNCC1CC(=O)N(C1)C CBR01734 [0,1,0,1,0,0|2,0,0]=4 355 B10R1.363 CC(=O)C1(C=CCCC1)C T166812 [0,1,0,1,0,0|1,0,1]=4 356 B10R1.363 CC1(CCCCC1)C(=O)Cl S662380 [0,1,0,1,0,0|1,0,0]=3 357 B10R1.363 CC1(CCCNC1)C(=O)N CBR02426 [0,1,0,1,0,0|1,0,0]=3 358 B10R1.363 CC1(CCCNC1)C(=O)O CBR01687 [0,1,0,1,0,0|0,0,0]=2 359 B10R1.363 CC1(CCCNC1)C(=O)O PHB00204 [0,1,0,1,0,0|0,0,0]=2 360 B10R1.363 CC1(CCNCC1)C(=O)N CBR01691 [0,1,0,1,0,0|1,0,0]=3 361 B10R1.363 CC1(CCNCC1)C(=O)O CBR01543 [0,1,0,1,0,0|0,0,0]=2 362 B10R1.363 C[C@]1(C=CCCC1)C(=O)O T286788 [0,1,0,1,0,0|0,0,1]=3 363 B10R1.363 N=C(N)C1(CCCCC1)O PH016272 [0,1,0,1,0,0|2,0,0]=4 364 B10R1.363 NC(=O)C1(CCCCC1)Cl PH007086 [0,1,0,1,0,0|1,0,0]=3 365 B10R1.363 NC(=O)C1(CCCCC1)N CBR01964 [0,1,0,1,0,0|1,0,0]=3 366 B10R1.363 NC1(CCCCC1)C(=O)O S235024 [0,1,0,1,0,0|0,0,0]=2 367 B10R1.363 O=C(O)C1(CCNCC1)O CBR01688 [0,1,0,1,0,0|1,0,0]=3 368 B10R2.61 O=C1CC2CCCC1C2 T289124 [0,0,0,2,0,0|1,0,0]=3 369 B10R2.65 CC12CC1CCCC2=O T180947 [0,0,0,2,0,0|1,0,0]=3 370 B10R2.65 CC1=CCCC2C1(C2)C T180890 [0,0,0,2,0,0|2,0,0]=4 371 B10R2.178 O=C1C=CC2CCC1C2 T188239 [0,0,0,2,0,0|1,0,1]=4 372 B10R2.178 O=C1NCC2CCC1C2 T298905 [0,0,0,2,0,0|1,0,0]=3 373 B10R2.62 O=C1NC2CCC1CC2 PH001109 [0,0,0,2,0,0|1,0,0]=3 374 B10R2.62 O=C1OC2CCC1CC2 PH008267 [0,0,0,2,0,0|0,0,0]=2 375 B10R2.62 OC1CC2CCC1CC2 PH008493 [0,0,0,2,0,0|1,0,1]=4 376 B10R2.62 [C@H]12CC[C@H](NC1)C(=O)O2 PH016451 [0,0,0,2,0,0|1,0,0]=3 377 B10R2.320 O=C1NC2C1CCCC2 T281948 [0,0,0,2,0,0|1,0,0]=3 378 B10R2.351 O=C(O)C1C2C1CC=C2 T188301 [0,0,0,2,0,0|0,0,2]=4 379 B10R2.189 CC1(CCCC2C1C2)O T180122 [0,0,0,2,0,0|1,0,1]=4 380 B10R2.189 C[C@@]1(CCCC2C1C2)O T180017 [0,0,0,2,0,0|1,0,1]=4 381 B10R2.43 O=C1OC(=O)C2CC1C2 T192104 [0,0,0,2,0,0|1,0,1]=4