0 B8R1.7 CC(C)C1CCCC1 R289671 [0,0,0,0,0,0|3,0,1]=4 1 B8R1.7 N=C(N)C1CCCO1 PH015042 [0,0,0,0,0,0|3,0,0]=3 2 B8R1.7 NC(=O)C1CCCC1 EME00440 [0,0,0,0,0,0|2,0,0]=2 3 B8R1.7 NC(=O)C1CCCN1 CDS008010 [0,0,0,0,0,0|1,0,0]=1 4 B8R1.7 O=C(O)C1=CC=NN1 CDS005690 [0,0,0,0,0,0|1,0,3]=4 5 B8R1.7 O=C(O)C1=CN=NN1 CDS001736 [0,0,0,0,0,0|2,0,2]=4 6 B8R1.7 O=C(O)C1=NC=CN1 CDS019334 [0,0,0,0,0,0|1,0,3]=4 7 B8R1.7 O=C(O)C1C=CCO1 CDS025234 [0,0,0,0,0,0|1,0,2]=3 8 B8R1.7 O=C(O)C1CCNC1 CDS007406 [0,0,0,0,0,0|2,0,0]=2 9 B8R1.7 O=C(O)[C@@H]1CSCN1 PH000111 [0,0,0,0,0,0|1,0,0]=1 10 B8R1.7 OB(O)C1=CCCC1 CDS007916 [0,0,0,0,0,0|2,0,2]=4 11 B8R1.7 S=C([S-])C1CCCN1 R128589 [0,0,0,0,0,0|0,2,0]=2 12 B7R1.1 BrCC1CCCC1 CDS005521 [1,0,0,0,0,0|2,0,1]=4 13 B7R1.1 BrCC1CCCO1 CDS001200 [1,0,0,0,0,0|2,0,1]=4 14 B7R1.1 CC=C1CCCC1 S431559 [1,0,0,0,0,0|2,0,1]=4 15 B7R1.1 CNC1CCCC1 CDS004583 [1,0,0,0,0,0|3,0,0]=4 16 B7R1.1 NCC1CCCC1 SYX00193 [1,0,0,0,0,0|2,0,1]=4 17 B7R1.1 O=CC1CCCO1 CDS005466 [1,0,0,0,0,0|1,0,0]=2 18 B7R1.1 OCC1CCCN1 CDS000339 [1,0,0,0,0,0|0,0,1]=2 19 B9R1.11 CCC(=O)C1=CCCC1 T246662 [0,1,0,0,0,0|2,0,1]=4 20 B9R1.11 CCC(=O)C1CCOC1 CDS024301 [0,1,0,0,0,0|3,0,0]=4 21 B9R1.11 CNC(=O)C1CCCN1 CDS023077 [0,1,0,0,0,0|1,0,0]=2 22 B9R1.11 COC(=O)C1CCCN1 CDS003215 [0,1,0,0,0,0|0,0,0]=1 23 B9R1.11 COC(=O)C1CCCN1 CDS004943 [0,1,0,0,0,0|0,0,0]=1 24 B9R1.11 COC(=O)[C@@H]1CCOC1 PHB00042 [0,1,0,0,0,0|2,0,0]=3 25 B9R1.11 NNC(=O)C1CCCC1 CDS005918 [0,1,0,0,0,0|2,0,0]=3 26 B9R1.11 NNC(=O)C1CCCO1 CDS015210 [0,1,0,0,0,0|2,0,0]=3 27 B9R1.11 O=C(CCl)N1CCCC1 OTV000117 [0,1,0,0,0,0|3,0,0]=4 28 B9R1.35 CC(=O)N1CCC(C1)O CDS023189 [0,1,0,0,0,0|3,0,0]=4 29 B9R1.35 CC(=O)N1CC[C@@H](C1)O CDS023190 [0,1,0,0,0,0|3,0,0]=4 30 B9R1.35 CC1=NOC(C1)C(=O)O CBR01505 [0,1,0,0,0,0|2,0,1]=4 31 B9R1.35 NC1=N[C@@H](CS1)C(=O)O PH008387 [0,1,0,0,0,0|1,0,2]=4 32 B9R1.35 N[C@@H]1C=C[C@@H](C1)C(=O)O CDS007467 [0,1,0,0,0,0|1,0,1]=3 33 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [0,1,0,0,0,0|1,0,0]=2 34 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [0,1,0,0,0,0|0,0,0]=1 35 B9R1.41 CC(=O)C1=C(CCC1)C R426032 [0,1,0,0,0,0|2,0,1]=4 36 B9R1.41 NC(=O)N1CCCC1=O R100803 [0,1,0,0,0,0|3,0,0]=4 37 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O CDS009161 [0,1,0,0,0,0|0,0,0]=1 38 B9R1.163 CC1(CCCC1)C(=O)N S11585 [0,1,0,0,0,0|2,0,0]=3 39 B9R1.163 CC1(OCCO1)C(=O)O CBR01802 [0,1,0,0,0,0|2,0,0]=3 40 B9R1.163 O=C(O)C1(CCCC1)O CBR00072 [0,1,0,0,0,0|1,0,0]=2 41 B9R1.163 O=C(O)C1(CCSC1)O PH001084 [0,1,0,0,0,0|2,0,0]=3 42 B7R0.4 C=C(Br)CCCCBr S881252 [0,0,1,0,0,0|3,0,0]=4 43 B7R0.4 C=C=CCCC(=O)O CVT00110 [0,0,1,0,0,0|1,0,2]=4 44 B7R0.4 C=CCOCC(=O)O CDS023318 [0,0,1,0,0,0|1,0,2]=4 45 B7R0.4 CC(=O)NCCCO OTV000276 [0,0,1,0,0,0|3,0,0]=4 46 B7R0.4 CC(=O)OCCCS S786683 [0,0,1,0,0,0|3,0,0]=4 47 B7R0.4 CC(O)CNCCN S438324 [0,0,1,0,0,0|2,0,1]=4 48 B7R0.4 CC(O)CNCCO S361372 [0,0,1,0,0,0|2,0,1]=4 49 B7R0.4 CCC/C=C/C(=O)C CDS001219 [0,0,1,0,0,0|2,0,1]=4 50 B7R0.4 CCC/C=C/C(=O)N PH008310 [0,0,1,0,0,0|2,0,1]=4 51 B7R0.4 CCCCCC(=N)N CBR01197 [0,0,1,0,0,0|3,0,0]=4 52 B7R0.4 CCCCNC(=O)C CDS013581 [0,0,1,0,0,0|3,0,0]=4 53 B7R0.4 CCCNC[C@@H](C)O PH016360 [0,0,1,0,0,0|1,0,1]=3 54 B7R0.4 CCO/C=C/C(=O)O CDS016341 [0,0,1,0,0,0|2,0,1]=4 55 B7R0.4 CCOCCC(=O)O S448745 [0,0,1,0,0,0|2,0,0]=3 56 B7R0.4 CN(C)CCCCN CDS013751 [0,0,1,0,0,0|3,0,0]=4 57 B7R0.4 CNCCCC(=O)O PH006886 [0,0,1,0,0,0|2,0,0]=3 58 B7R0.4 COCCCC(=O)O CDS021485 [0,0,1,0,0,0|2,0,0]=3 59 B7R0.4 CSCCCC(=O)O OTV000795 [0,0,1,0,0,0|2,0,0]=3 60 B7R0.4 N#CCCCC(=O)O CDS007802 [0,0,1,0,0,0|0,0,2]=3 61 B7R0.4 N#CCSCC(=O)O EME00129 [0,0,1,0,0,0|1,0,2]=4 62 B7R0.4 NC(=O)CCCCO S441481 [0,0,1,0,0,0|2,0,0]=3 63 B7R0.4 NC(=O)COCCO S449792 [0,0,1,0,0,0|3,0,0]=4 64 B7R0.4 NCCNCC(=O)O CDS000144 [0,0,1,0,0,0|1,0,0]=2 65 B7R0.4 NCCOCC(=O)O T160229 [0,0,1,0,0,0|1,0,0]=2 66 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [0,0,1,0,0,0|0,0,2]=3 67 B7R0.5 C(=O)NC(C)C(=O)O L159670 [0,0,1,0,0,0|1,0,1]=3 68 B7R0.5 CC(=O)C(Cl)CCO S561894 [0,0,1,0,0,0|3,0,0]=4 69 B7R0.5 CC(OC=O)C(=O)O PH007044 [0,0,1,0,0,0|2,0,1]=4 70 B7R0.5 CCCC(C)C(C)O S433373 [0,0,1,0,0,0|2,0,1]=4 71 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [0,0,1,0,0,0|1,0,0]=2 72 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,0,1,0,0,0|1,0,0]=2 73 B7R0.5 CCSC(C)C(=O)O CBR01403 [0,0,1,0,0,0|1,0,0]=2 74 B7R0.5 CNCC(C)C(=O)O CBR01429 [0,0,1,0,0,0|2,0,0]=3 75 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [0,0,1,0,0,0|2,0,1]=4 76 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [0,0,1,0,0,0|2,0,0]=3 77 B7R0.5 NCCC(N)C(=O)O PH018181 [0,0,1,0,0,0|1,0,0]=2 78 B7R0.15 C=C(C)C(CC)CC R289272 [0,0,1,0,0,0|3,0,0]=4 79 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [0,0,1,0,0,0|1,0,2]=4 80 B7R0.15 CCC(CC)C(=O)C PH016168 [0,0,1,0,0,0|2,0,0]=3 81 B7R0.15 CCC(CC)C(=O)N S378488 [0,0,1,0,0,0|2,0,0]=3 82 B7R0.15 CCC(CC)C(C)O S361860 [0,0,1,0,0,0|2,0,1]=4 83 B7R0.15 CCC(NN)C(=O)O PH009006 [0,0,1,0,0,0|1,0,0]=2 84 B7R0.15 CCC(NO)C(=O)O S283789 [0,0,1,0,0,0|1,0,0]=2 85 B7R0.15 CCN(CC)C(=O)[NH-] S586188 [0,0,1,0,0,0|3,0,0]=4 86 B9R2.7 [C@H]12CCC[C@H]1C(=O)N2 T191981 [0,0,0,1,0,0|2,0,0]=3 87 B9R2.39 C=C1CC2CCC1C2 R229288 [0,0,0,1,0,0|3,0,0]=4 88 B9R2.39 O=C1CC2C=CC1C2 T227005 [0,0,0,1,0,0|2,0,1]=4 89 B7R1.18 CC(O)C1CCC1 CDS021460 [0,0,0,0,1,0|1,0,1]=3 90 B7R1.18 NC(=O)C1CCC1 S680745 [0,0,0,0,1,0|1,0,0]=2 91 B7R1.18 NC(=O)C1CNC1 PHB00032 [0,0,0,0,1,0|2,0,0]=3 92 B7R1.18 O=C(O)C1CCN1 CDS008419 [0,0,0,0,1,0|0,0,0]=1 93 B9R1.6 CC(=O)C1CCCCC1 PH000084 [0,0,0,0,0,1|2,0,0]=3 94 B9R1.6 CC(=O)C1CCCNC1 CBR02306 [0,0,0,0,0,1|1,0,0]=2 95 B9R1.6 CC(C)C1CCCCN1 PH003734 [0,0,0,0,0,1|2,0,1]=4 96 B9R1.6 CC(O)C1C=CCCC1 T181412 [0,0,0,0,0,1|2,0,1]=4 97 B9R1.6 NC(=O)C1CCCCN1 CDS009633 [0,0,0,0,0,1|1,0,0]=2 98 B9R1.6 NC(=O)N1CCNCC1 CDS002866 [0,0,0,0,0,1|3,0,0]=4 99 B9R1.6 NC(=S)C1CCNCC1 CBR01740 [0,0,0,0,0,1|2,1,0]=4 100 B9R1.6 O=C(Cl)C1CC=CCC1 PH015122 [0,0,0,0,0,1|2,0,1]=4 101 B9R1.6 O=C(Cl)C1CCOCC1 CDS016614 [0,0,0,0,0,1|2,0,0]=3 102 B9R1.6 O=C(Cl)C1CCOCC1 SYX00374 [0,0,0,0,0,1|2,0,0]=3 103 B9R1.6 O=C(O)C1=COCCC1 CDS022220 [0,0,0,0,0,1|1,0,1]=3 104 B9R1.6 O=C(O)C1=COCCO1 T325333 [0,0,0,0,0,1|1,0,2]=4 105 B9R1.6 O=C(O)C1C=CCC=C1 T167908 [0,0,0,0,0,1|1,0,2]=4 106 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [0,0,0,0,0,1|1,0,0]=2 107 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [0,0,0,0,0,1|1,0,0]=2 108 B9R1.6 O=C(O)C1CCSCN1 CBR00886 [0,0,0,0,0,1|0,0,0]=1 109 B9R1.6 O=C(O)C1CNCCN1 PH011527 [0,0,0,0,0,1|0,0,0]=1 110 B9R1.6 O=C(O)C1CNCCO1 CDS017627 [0,0,0,0,0,1|1,0,0]=2 111 B9R1.13 CC(=O)C=C1CCCC1 L170097 [0,0,0,0,0,1|2,0,1]=4 112 B9R1.13 CC(=O)CC1CCCC1 L162353 [0,0,0,0,0,1|2,0,0]=3 113 B9R1.13 CC(=O)CC1OCCO1 S561088 [0,0,0,0,0,1|3,0,0]=4 114 B9R1.13 CC(=O)OC1CCCC1 CDS018837 [0,0,0,0,0,1|2,0,0]=3 115 B9R1.13 CC(C)CC1CCCN1 CDS005695 [0,0,0,0,0,1|2,0,1]=4 116 B9R1.13 NC(=O)NC1CCCC1 S345148 [0,0,0,0,0,1|2,0,0]=3 117 B9R1.13 O=C(Cl)CC1CCCC1 CDS001438 [0,0,0,0,0,1|2,0,0]=3 118 B9R1.13 O=C(O)C=C1CCCC1 S757934 [0,0,0,0,0,1|1,0,1]=3 119 B9R1.13 O=C(O)CC1CCCO1 CDS001898 [0,0,0,0,0,1|1,0,0]=2 120 B9R1.13 O=C(O)CN1CCCC1 ANV00142 [0,0,0,0,0,1|2,0,0]=3 121 B9R1.13 O=C(O)CN1CCCC1 L481092 [0,0,0,0,0,1|2,0,0]=3 122 B6R0.4 CC(=O)NCCCl CDS001220 [1,0,1,0,0,0|2,0,0]=4 123 B6R0.4 CCCCC(=N)N PH017352 [1,0,1,0,0,0|2,0,0]=4 124 B6R0.4 CCCCC(=S)N PH000512 [1,0,1,0,0,0|1,1,0]=4 125 B6R0.4 CCCNC(=N)N L254797 [1,0,1,0,0,0|2,0,0]=4 126 B6R0.4 CCCSC(=O)C CDS000298 [1,0,1,0,0,0|2,0,0]=4 127 B6R0.4 CCNCC(=O)N S877379 [1,0,1,0,0,0|1,0,0]=3 128 B6R0.4 CCNCC(=O)N S986194 [1,0,1,0,0,0|1,0,0]=3 129 B6R0.4 CCSCC(=O)C S614262 [1,0,1,0,0,0|2,0,0]=4 130 B6R0.4 CNCCC(=O)O CDS013939 [1,0,1,0,0,0|1,0,0]=3 131 B6R0.4 CSCCC(=O)Cl CDS000414 [1,0,1,0,0,0|2,0,0]=4 132 B6R0.4 N#CCCC(=O)O CDS009069 [1,0,1,0,0,0|0,0,2]=4 133 B6R0.4 NC(=O)CCCCl OTV000845 [1,0,1,0,0,0|2,0,0]=4 134 B6R0.4 NC(=O)NCCCl CDS000493 [1,0,1,0,0,0|2,0,0]=4 135 B6R0.4 O=C(O)CCCS CDS004545 [1,0,1,0,0,0|1,0,0]=3 136 B6R0.6 C=CCSCCC S357391 [1,0,1,0,0,0|2,0,0]=4 137 B6R0.6 CCCCNC=O S550981 [1,0,1,0,0,0|2,0,0]=4 138 B6R0.6 CCCNCCC R580155 [1,0,1,0,0,0|1,0,1]=4 139 B6R0.6 CCCSCCO S408859 [1,0,1,0,0,0|1,0,1]=4 140 B6R0.6 COCCCC=O CDS022820 [1,0,1,0,0,0|2,0,0]=4 141 B6R0.6 NCCSCCO S449539 [1,0,1,0,0,0|1,0,1]=4 142 B6R0.1 CCCC(N)CC CBR01120 [1,0,1,0,0,0|1,0,1]=4 143 B6R0.1 CCNC(C)CC CBR00870 [1,0,1,0,0,0|1,0,1]=4 144 B6R0.3 CC(CN)C(=O)O CDS014136 [1,0,1,0,0,0|1,0,0]=3 145 B6R0.3 CC(CS)C(=O)O CDS000283 [1,0,1,0,0,0|1,0,0]=3 146 B6R0.3 CCC(C)C(=O)N S799637 [1,0,1,0,0,0|1,0,0]=3 147 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [1,0,1,0,0,0|1,0,1]=4 148 B6R0.3 CCC(N)C(=O)N S784044 [1,0,1,0,0,0|1,0,0]=3 149 B6R0.3 CCC(O)C(=O)O CDS000492 [1,0,1,0,0,0|1,0,0]=3 150 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [1,0,1,0,0,0|1,0,1]=4 151 B6R0.3 CNC(C)C(=O)N CBR00065 [1,0,1,0,0,0|1,0,0]=3 152 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [1,0,1,0,0,0|1,0,0]=3 153 B6R0.3 NCC(N)C(=O)O R278769 [1,0,1,0,0,0|1,0,0]=3 154 B6R0.9 CCC(CC)NC CBR01265 [1,0,1,0,0,0|1,0,1]=4 155 B6R1.2 CC1NCCS1 CDS001533 [2,0,0,0,0,0|1,0,1]=4 156 B6R1.2 O=C1NCCS1 CDS011623 [2,0,0,0,0,0|1,0,1]=4 157 B6R1.2 OC1CCCO1 CDS007077 [2,0,0,0,0,0|1,0,0]=3 158 B6R1.2 O[C@H]1CCNC1 CDS003495 [2,0,0,0,0,0|2,0,0]=4 159 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,1,1,0,0,0|2,0,0]=4 160 B8R0.5 CCCC(N)CC(=O)O BBO000362 [0,1,1,0,0,0|1,0,0]=3 161 B8R0.6 C#CCCCC(=O)OC T287598 [0,1,1,0,0,0|1,0,1]=4 162 B8R0.6 CCC/C=C/C(=O)OC R436038 [0,1,1,0,0,0|1,0,1]=4 163 B8R0.6 CCCCCC(=O)NN S849049 [0,1,1,0,0,0|2,0,0]=4 164 B8R0.6 CCCCCC(=O)SC CDS010601 [0,1,1,0,0,0|1,1,0]=4 165 B8R0.6 CCCCNC(=O)OC S352683 [0,1,1,0,0,0|2,0,0]=4 166 B8R0.6 CCOCCC(=O)OC PH000125 [0,1,1,0,0,0|2,0,0]=4 167 B8R0.6 CCSCCC(=O)OC S365688 [0,1,1,0,0,0|2,0,0]=4 168 B8R0.6 COC(=O)CNCC#N CDS021131 [0,1,1,0,0,0|1,0,1]=4 169 B8R0.7 C=CCOCCC(=O)O CDS000343 [0,1,1,0,0,0|1,0,1]=4 170 B8R0.7 CC(=O)NCCCCN CDS021099 [0,1,1,0,0,0|1,0,0]=3 171 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [0,1,1,0,0,0|1,0,0]=3 172 B8R0.7 CCCCCOC(=O)Cl CDS000346 [0,1,1,0,0,0|2,0,0]=4 173 B8R0.7 CCCCOCC(=O)O CDS008145 [0,1,1,0,0,0|1,0,0]=3 174 B8R0.7 CCCNCCC(=O)O OTV000481 [0,1,1,0,0,0|0,0,0]=2 175 B8R0.7 CCSCCCC(=O)O PH008798 [0,1,1,0,0,0|1,0,0]=3 176 B8R0.7 N#CCCNCC(=O)O R436143 [0,1,1,0,0,0|0,0,1]=3 177 B8R0.7 NC(=O)CCCCCBr CDS003086 [0,1,1,0,0,0|2,0,0]=4 178 B8R0.7 NCCCCCC(=O)N CDS015235 [0,1,1,0,0,0|1,0,0]=3 179 B8R0.7 NCCCCNC(=S)S PH008612 [0,1,1,0,0,0|0,2,0]=4 180 B8R0.7 NCCSCCC(=O)O PH011733 [0,1,1,0,0,0|0,0,0]=2 181 B8R0.7 O=C(O)CCNCCO S888699 [0,1,1,0,0,0|1,0,0]=3 182 B8R0.7 O=C(O)CCOCCO CDS021155 [0,1,1,0,0,0|1,0,0]=3 183 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [0,1,1,0,0,0|1,0,1]=4 184 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [0,1,1,0,0,0|2,0,0]=4 185 B8R0.8 CCCCC(N)C(=O)N CDS003890 [0,1,1,0,0,0|2,0,0]=4 186 B8R0.8 CSCCC(O)C(=O)O PH000120 [0,1,1,0,0,0|2,0,0]=4 187 B8R0.8 NCCCC(N)C(=O)O S594881 [0,1,1,0,0,0|0,0,0]=2 188 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [0,1,1,0,0,0|2,0,0]=4 189 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,1,1,0,0,0|1,0,1]=4 190 B8R0.9 COC(=O)NCC(=O)O CDS020780 [0,1,1,0,0,0|1,0,1]=4 191 B8R0.9 NCC(=O)NCC(=O)O S456829 [0,1,1,0,0,0|1,0,1]=4 192 B8R0.9 O=C(O)CNC(=O)CCl S451770 [0,1,1,0,0,0|1,0,1]=4 193 B8R0.21 CCCCCS(=O)(=O)O PH018433 [0,1,1,0,0,0|2,0,0]=4 194 B8R0.21 NCCCSS(=O)(=O)O PH007641 [0,1,1,0,0,0|2,0,0]=4 195 B8R0.28 CC(=O)CCCC(=O)N PH008391 [0,1,1,0,0,0|1,0,1]=4 196 B8R0.28 CC(=O)CCCC(C)C CDS000306 [0,1,1,0,0,0|2,0,0]=4 197 B8R0.28 CC(=O)CSCC(C)C EME00074 [0,1,1,0,0,0|2,0,0]=4 198 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,1,1,0,0,0|1,0,0]=3 199 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,1,1,0,0,0|1,0,0]=3 200 B8R0.28 N=C(N)SCCC(=O)O S351814 [0,1,1,0,0,0|1,0,1]=4 201 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [0,1,1,0,0,0|0,0,1]=3 202 B8R0.28 NC(=O)COCC(=O)O CBR00075 [0,1,1,0,0,0|1,0,1]=4 203 B8R0.28 NC(=O)CSCC(=O)O EME00128 [0,1,1,0,0,0|1,0,1]=4 204 B8R0.28 NC(=S)SCCC(=O)O S347884 [0,1,1,0,0,0|1,0,1]=4 205 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [0,1,1,0,0,0|1,0,1]=4 206 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [0,1,1,0,0,0|1,0,0]=3 207 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [0,1,1,0,0,0|1,0,0]=3 208 B8R0.2 O=C(O)C(Br)C(Br)CBr S881333 [0,1,1,0,0,0|2,0,0]=4 209 B8R0.3 CCCC(O)C(=O)CC PH008572 [0,1,1,0,0,0|2,0,0]=4 210 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [0,1,1,0,0,0|0,0,0]=2 211 B8R0.12 CCCC(C)(C)C(=O)C PH011400 [0,1,1,0,0,0|2,0,0]=4 212 B8R0.12 CCCC(C)(O)C(=O)C PH007070 [0,1,1,0,0,0|2,0,0]=4 213 B8R0.12 CSCC(C)(C)C(=O)O PH007648 [0,1,1,0,0,0|2,0,0]=4 214 B8R0.14 CCCC(O)P(=O)(O)O PH007233 [0,1,1,0,0,0|2,0,0]=4 215 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [0,1,1,0,0,0|1,0,1]=4 216 B8R0.23 CC(=O)NC(C)C(=O)N S784060 [0,1,1,0,0,0|1,0,1]=4 217 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,1,1,0,0,0|0,0,1]=3 218 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,1,1,0,0,0|1,0,0]=3 219 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,1,1,0,0,0|1,0,0]=3 220 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,1,1,0,0,0|1,0,0]=3 221 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,1,1,0,0,0|0,0,0]=2 222 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,1,1,0,0,0|1,0,0]=3 223 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,1,1,0,0,0|2,0,0]=4 224 B8R0.18 CCC(C(=O)C)C(C)C S373559 [0,1,1,0,0,0|2,0,0]=4 225 B8R0.20 CCC(CC)C(=O)OC S240257 [0,1,1,0,0,0|1,0,0]=3 226 B8R0.20 CCC(NC)C(=O)OC CBR01434 [0,1,1,0,0,0|0,0,0]=2 227 B8R0.20 [C-]#[N+]C(CC)C(=O)OC PH015976 [0,1,1,0,0,0|0,0,2]=4 228 B8R0.36 CCC(Cl)(CC)C(=O)N PH007093 [0,1,1,0,0,0|2,0,0]=4 229 B8R0.36 CCC(N)(CC)C(=O)N PH012935 [0,1,1,0,0,0|2,0,0]=4 230 B8R0.36 CCC(O)(CC)C(=O)C PH007069 [0,1,1,0,0,0|2,0,0]=4 231 B8R1.11 CN1CCCC1CCl CBR02411 [1,1,0,0,0,0|1,0,1]=4 232 B8R1.11 CN1CCCC1CN CBR00699 [1,1,0,0,0,0|1,0,1]=4 233 B8R1.11 CN1CCCC1CO CDS011078 [1,1,0,0,0,0|0,0,1]=3 234 B8R1.11 N[C@H]1CCC[C@H]1CO BBO000401 [1,1,0,0,0,0|1,0,1]=4 235 B8R1.52 C[C@]1(CCCN1)CO CDS021337 [1,1,0,0,0,0|0,0,1]=3 236 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [0,1,0,0,1,0|0,0,0]=2 237 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [0,1,0,0,1,0|0,0,0]=2 238 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [0,1,0,0,1,0|0,0,1]=3 239 B8R1.38 COC(=O)C1CCC1 S851957 [0,1,0,0,1,0|0,0,0]=2 240 B8R1.38 COC(=O)C1CNC1 CDS005119 [0,1,0,0,1,0|1,0,0]=3 241 B8R1.38 NNC(=O)C1CCC1 CBR00212 [0,1,0,0,1,0|1,0,0]=3 242 B8R1.78 CC1(COC1)C(=O)O SYX00377 [0,1,0,0,1,0|1,0,0]=3 243 B10R1.13 CN1CCC(CC1)C(=O)O PH009778 [0,1,0,0,0,1|1,0,0]=3 244 B10R1.13 NC1CCC(CC1)C(=O)O CDS000161 [0,1,0,0,0,1|1,0,0]=3 245 B10R1.13 O=C(O)C1CCC(CC1)F MNO000187 [0,1,0,0,0,1|1,0,0]=3 246 B10R1.13 O=C1CCC(=NN1)C(=O)O PH011086 [0,1,0,0,0,1|0,0,2]=4 247 B10R1.13 [C@@H]1(CC[C@H](CC1)C(=O)O)O ANV00233 [0,1,0,0,0,1|1,0,0]=3 248 B10R1.15 CCC(=O)C1CCCNC1 CBR01650 [0,1,0,0,0,1|1,0,0]=3 249 B10R1.15 CNC(=O)C1CCCNC1 CBR00913 [0,1,0,0,0,1|1,0,0]=3 250 B10R1.15 CNC(=O)C1CCCNC1 CDS017102 [0,1,0,0,0,1|1,0,0]=3 251 B10R1.15 COC(=O)C1CC=CCC1 EME00035 [0,1,0,0,0,1|1,0,1]=4 252 B10R1.15 COC(=O)C1CNCCO1 CDS024237 [0,1,0,0,0,1|1,0,0]=3 253 B10R1.15 COC(=O)N1CCNCC1 CDS013607 [0,1,0,0,0,1|2,0,0]=4 254 B10R1.15 COC(=O)[C@@H]1CCCNC1 CDS019515 [0,1,0,0,0,1|0,0,0]=2 255 B10R1.15 NNC(=O)C1CCCCC1 R703435 [0,1,0,0,0,1|2,0,0]=4 256 B10R1.28 CC(C)(O)C1CCCNC1 CBR00013 [0,1,0,0,0,1|1,0,1]=4 257 B10R1.28 O=S(=O)(O)C1CCCCC1 PH018131 [0,1,0,0,0,1|2,0,0]=4 258 B10R1.61 CC(=O)[C@@H]1CCCC[C@@H]1N PH016419 [0,1,0,0,0,1|2,0,0]=4 259 B10R1.61 CC1=C(CCCO1)C(=O)O PH006887 [0,1,0,0,0,1|1,0,1]=4 260 B10R1.61 CC1C=CCCC1C(=O)O PH008388 [0,1,0,0,0,1|1,0,1]=4 261 B10R1.61 CC1CNCCC1C(=O)O CDS008293 [0,1,0,0,0,1|1,0,0]=3 262 B10R1.61 NC(=O)C1CCCNC1=O PH007029 [0,1,0,0,0,1|1,0,0]=3 263 B10R1.61 NC(=O)[C@@H]1CCCC[C@@H]1N BBO000407 [0,1,0,0,0,1|2,0,0]=4 264 B10R1.61 N[C@H]1C=CCC[C@H]1C(=O)O BBO000684 [0,1,0,0,0,1|1,0,1]=4 265 B10R1.61 N[C@H]1CC=CC[C@@H]1C(=O)O BBO000678 [0,1,0,0,0,1|1,0,1]=4 266 B10R1.61 N[C@H]1CC=CC[C@H]1C(=O)O BBO000677 [0,1,0,0,0,1|1,0,1]=4 267 B10R1.61 N[C@H]1CCCC[C@@H]1C(=O)O CDS008979 [0,1,0,0,0,1|1,0,0]=3 268 B10R1.61 O=C(O)C1CCCCC1=O CDS021562 [0,1,0,0,0,1|1,0,0]=3 269 B10R1.61 O=C(O)C1CCCNC1=O CBR01770 [0,1,0,0,0,1|0,0,0]=2 270 B10R1.61 O=C(O)[C@H]1CCCC[C@H]1O R548480 [0,1,0,0,0,1|1,0,0]=3 271 B10R1.113 CN1CCCC(C1)C(=N)N CBR02420 [0,1,0,0,0,1|2,0,0]=4 272 B10R1.113 CN1CCCC(C1)C(=O)N PH013754 [0,1,0,0,0,1|1,0,0]=3 273 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [0,1,0,0,0,1|0,0,0]=2 274 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [0,1,0,0,0,1|0,0,0]=2 275 B10R1.113 CN1CCNC(C1)C(=O)O CBR02466 [0,1,0,0,0,1|0,0,0]=2 276 B10R1.113 CN1CCOC(C1)C(=O)O CDS009752 [0,1,0,0,0,1|1,0,0]=3 277 B10R1.113 NC(=O)[C@H]1CCC[C@@H](C1)N CDS023691 [0,1,0,0,0,1|2,0,0]=4 278 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [0,1,0,0,0,1|1,0,0]=3 279 B10R1.113 O=C(O)C1CNCC(C1)O CDS021813 [0,1,0,0,0,1|0,0,0]=2 280 B10R1.113 O=C1CCCC(N1)C(=O)O CDS003761 [0,1,0,0,0,1|0,0,0]=2 281 B10R1.363 CC(=O)C1(C=CCCC1)C T166812 [0,1,0,0,0,1|2,0,0]=4 282 B10R1.363 CC1(CCCCC1)C(=O)Cl S662380 [0,1,0,0,0,1|2,0,0]=4 283 B10R1.363 CC1(CCCNC1)C(=O)N CBR02426 [0,1,0,0,0,1|1,0,0]=3 284 B10R1.363 CC1(CCCNC1)C(=O)O CBR01687 [0,1,0,0,0,1|0,0,0]=2 285 B10R1.363 CC1(CCCNC1)C(=O)O PHB00204 [0,1,0,0,0,1|0,0,0]=2 286 B10R1.363 CC1(CCNCC1)C(=O)N CBR01691 [0,1,0,0,0,1|2,0,0]=4 287 B10R1.363 CC1(CCNCC1)C(=O)O CBR01543 [0,1,0,0,0,1|1,0,0]=3 288 B10R1.363 C[C@]1(C=CCCC1)C(=O)O T286788 [0,1,0,0,0,1|1,0,0]=3 289 B10R1.363 NC(=O)C1(CCCCC1)Cl PH007086 [0,1,0,0,0,1|2,0,0]=4 290 B10R1.363 NC(=O)C1(CCCCC1)N CBR01964 [0,1,0,0,0,1|2,0,0]=4 291 B10R1.363 NC1(CCCCC1)C(=O)O S235024 [0,1,0,0,0,1|1,0,0]=3 292 B10R1.363 O=C(O)C1(CCNCC1)O CBR01688 [0,1,0,0,0,1|1,0,0]=3 293 B10R1.23 CN(C(=O)N)C1CCCC1 S345121 [0,1,0,0,0,1|2,0,0]=4 294 B10R1.23 N[C@@H](C(=O)O)C1CCCC1 PH016094 [0,1,0,0,0,1|1,0,0]=3 295 B10R1.23 N[C@H](C(=O)O)C1CCCC1 PH009812 [0,1,0,0,0,1|1,0,0]=3 296 B10R1.27 COC(=O)CC1CCNC1 CBR02412 [0,1,0,0,0,1|2,0,0]=4 297 B10R1.54 CN1CCC(C1)CC(=O)O CBR02303 [0,1,0,0,0,1|2,0,0]=4 298 B10R1.64 CC(=O)CC1CCCC1=O L166758 [0,1,0,0,0,1|2,0,0]=4 299 B10R1.64 CN1CCCC1CC(=O)O PH018759 [0,1,0,0,0,1|0,0,0]=2 300 B10R1.64 CN1CCC[C@H]1CC(=O)O PH018830 [0,1,0,0,0,1|0,0,0]=2 301 B10R1.64 O=C(O)CN1CCCC1=O PH009795 [0,1,0,0,0,1|2,0,0]=4 302 B10R1.11 CCOC(=O)C1=CCCC1 S942871 [0,2,0,0,0,0|1,0,1]=4 303 B10R1.14 COC(=O)C1CCC(=O)C1 SYX00133 [0,2,0,0,0,0|1,0,1]=4 304 B10R1.14 COC(=O)[C@@H]1C[C@@H](CN1)F OMC00007 [0,2,0,0,0,0|0,0,0]=2 305 B10R1.149 COC(=O)C1CCOC1=O T260215 [0,2,0,0,0,0|2,0,0]=4 306 B10R1.149 COC(=O)[C@@H]1CCC[C@@H]1N BBO000403 [0,2,0,0,0,0|1,0,0]=3 307 B10R1.411 COC(=O)C1(CCCC1)N PH010854 [0,2,0,0,0,0|1,0,0]=3 308 B10R1.31 CCC1NC(CS1)C(=O)O S982571 [0,2,0,0,0,0|1,0,0]=3 309 B10R1.59 C[C@H]1OC(=O)N[C@@H]1C(=O)O PH017276 [0,2,0,0,0,0|1,0,1]=4 310 B10R1.194 CC1C(=O)CCC1C(=O)O PH018686 [0,2,0,0,0,0|1,0,1]=4 311 B10R1.359 CC1(NC(CS1)C(=O)O)C S71006 [0,2,0,0,0,0|1,0,0]=3 312 B10R1.359 CC1(NC(CS1)C(=O)O)C S942316 [0,2,0,0,0,0|1,0,0]=3 313 B10R1.359 NC(=O)[C@H]1CC(CN1)(F)F OMC00045 [0,2,0,0,0,0|1,0,0]=3 314 B10R1.39 CCN1CCC[C@H]1C(=O)O CBR01772 [0,2,0,0,0,0|0,0,0]=2 315 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,0,1,1,0,0|1,0,1]=4 316 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,0,1,1,0,0|2,0,0]=4 317 B8R1.22 O=C1CNCCCN1 CDS019453 [0,0,1,1,0,0|1,0,0]=3 318 B8R1.34 O=C(O)C=C1CCC1 T165123 [0,0,1,1,0,0|1,0,1]=4 319 B8R1.34 O=C(O)CC1CNC1 PHB00031 [0,0,1,1,0,0|2,0,0]=4 320 B8R1.35 O=C(O)/C=C\C1CC1 PH008009 [0,0,1,1,0,0|1,0,1]=4 321 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [0,0,1,1,0,0|1,0,0]=3 322 B8R1.5 CC1SCCNC1=O R305707 [0,0,1,1,0,0|2,0,0]=4 323 B8R1.5 NC1CCCNC1=O CDS020148 [0,0,1,1,0,0|1,0,0]=3 324 B8R1.5 N[C@@H]1CCCC[C@H]1O CDS003416 [0,0,1,1,0,0|1,0,1]=4 325 B8R1.5 N[C@H]1CCCC[C@@H]1O CDS003415 [0,0,1,1,0,0|1,0,1]=4 326 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [0,0,1,1,0,0|1,0,0]=3 327 B8R1.18 CC1CC(C(=O)O1)C S327565 [0,0,1,1,0,0|1,0,0]=3 328 B8R1.63 NCC1(CC1)C(=O)O CDS015451 [0,0,1,1,0,0|2,0,0]=4 329 B8R1.63 O=C(O)C1(CC1)CO CDS024235 [0,0,1,1,0,0|2,0,0]=4 330 B8R2.34 [C@H]12CC[C@H](C1)NC2 CDS019247 [1,0,0,1,0,0|1,0,1]=4 331 B10R2.61 O=C1CC2CCCC1C2 T289124 [0,0,0,1,0,1|2,0,0]=4 332 B10R2.62 O=C1CC2C=CC1CC2 T287628 [0,0,0,1,0,1|2,0,0]=4 333 B10R2.62 O=C1NC2CCC1CC2 PH001109 [0,0,0,1,0,1|2,0,0]=4 334 B10R2.62 O=C1OC2CCC1CC2 PH008267 [0,0,0,1,0,1|1,0,0]=3 335 B10R2.62 [C@H]12CC[C@H](NC1)C(=O)O2 PH016451 [0,0,0,1,0,1|0,0,0]=2 336 B10R2.320 O=C1NC2C1CCCC2 T281948 [0,0,0,1,0,1|2,0,0]=4 337 B10R2.351 O=C(O)C1C2C1CC=C2 T188301 [0,0,0,1,0,1|1,0,1]=4 338 B10R2.32 [C@@H]12CCC[C@@H]1C(=O)CC2 T298077 [0,1,0,1,0,0|2,0,0]=4 339 B10R2.99 O/N=C/1\CC2CCC1C2 S447749 [0,1,0,1,0,0|2,0,0]=4 340 B10R2.178 O=C1C=CC2CCC1C2 T188239 [0,1,0,1,0,0|2,0,0]=4 341 B10R2.178 O=C1NCC2CCC1C2 T298905 [0,1,0,1,0,0|2,0,0]=4 342 B6R1.6 N#CC1CCC1 CDS014291 [1,0,0,0,1,0|1,0,1]=4 343 B6R1.6 NCC1CCC1 CDS009558 [1,0,0,0,1,0|1,0,1]=4 344 B6R1.11 NC(=O)C1CC1 S455989 [0,0,0,0,2,0|1,0,0]=3 345 B6R1.11 NC(=S)C1CC1 PH011536 [0,0,0,0,2,0|1,1,0]=4 346 B8R0.16 CCN(CC)CC(=O)O PH011958 [0,0,1,0,0,1|2,0,0]=4 347 B8R1.2 CCC1CNCCN1 CBR00969 [1,0,0,0,0,1|1,0,1]=4 348 B8R1.2 CCC1NCCCS1 T149683 [1,0,0,0,0,1|1,0,1]=4 349 B8R1.2 COC1CCCNC1 CDS007978 [1,0,0,0,0,1|2,0,0]=4 350 B8R1.2 N#CC1CCCNC1 CDS008635 [1,0,0,0,0,1|1,0,1]=4 351 B8R1.2 N#C[C@@H]1CCCNC1 CDS008821 [1,0,0,0,0,1|1,0,1]=4 352 B8R1.2 NCC1CCCNC1 CDS013586 [1,0,0,0,0,1|1,0,1]=4 353 B8R1.2 O=CC1CCCCO1 CDS019507 [1,0,0,0,0,1|1,0,0]=3 354 B8R1.2 O=CC1CCNCC1 CDS013816 [1,0,0,0,0,1|1,0,0]=3 355 B8R1.2 O=CC1CCOCC1 CDS020197 [1,0,0,0,0,1|1,0,0]=3 356 B8R1.2 O=CC1CCSCC1 CDS020250 [1,0,0,0,0,1|1,0,0]=3 357 B8R1.2 OCC1CCCOC1 CDS015486 [1,0,0,0,0,1|1,0,1]=4 358 B10R1.18 CC(=O)CC1CCCCC1 CDS001548 [0,0,0,0,0,2|2,0,0]=4 359 B10R1.18 CC(=O)NC1CCCCC1 PH004244 [0,0,0,0,0,2|2,0,0]=4 360 B10R1.18 CC(=O)NC1CCNCC1 CDS000127 [0,0,0,0,0,2|2,0,0]=4 361 B10R1.18 NC(=O)CC1CCCCN1 CDS022187 [0,0,0,0,0,2|1,0,0]=3 362 B10R1.18 NC(=O)NC1CCCCC1 S375047 [0,0,0,0,0,2|2,0,0]=4 363 B10R1.18 O=C(O)CC1CCCCN1 R409952 [0,0,0,0,0,2|0,0,0]=2 364 B10R1.18 O=C(O)CC1CCCNC1 PH010234 [0,0,0,0,0,2|0,0,0]=2 365 B10R1.18 O=C(O)CC1CCNCC1 CBR01414 [0,0,0,0,0,2|1,0,0]=3 366 B10R1.18 O=C(O)CC1CCNCC1 CDS007853 [0,0,0,0,0,2|1,0,0]=3 367 B10R1.18 O=C(O)CC1CCNCC1 CDS021798 [0,0,0,0,0,2|1,0,0]=3 368 B10R1.18 O=C(O)CC1CCOCC1 CDS006056 [0,0,0,0,0,2|1,0,0]=3 369 B10R1.18 O=C(O)CN1CCCCC1 CDS005123 [0,0,0,0,0,2|2,0,0]=4 370 B10R1.18 O=C(O)CN1CCCCC1 L481130 [0,0,0,0,0,2|2,0,0]=4 371 B10R1.18 O=C(O)CN1CCOCC1 ANV00112 [0,0,0,0,0,2|2,0,0]=4 372 B10R1.18 O=C(O)CN1CCOCC1 CDS007579 [0,0,0,0,0,2|2,0,0]=4 373 B10R1.348 O=C(O)C1CCC=CCC1 T165824 [0,0,0,0,0,2|1,0,0]=3 374 B10R1.66 O=C(O)C/N=C/1\CCCN1 R101699 [0,0,0,0,0,2|0,0,1]=3 375 B10R1.66 O=C(O)CCN1CCCC1 CDS002325 [0,0,0,0,0,2|2,0,0]=4 376 B10R1.66 O=C(O)CCN1CCCO1 CBR00808 [0,0,0,0,0,2|2,0,0]=4 377 B10R1.66 O=C(O)CSC1=NCCN1 R646504 [0,0,0,0,0,2|1,0,1]=4