0 B10R0.3 CCNC(=S)SCCC(=O)O S516945 [0,0,0,0,0,0|2,1,0]=3 1 B10R0.3 CCOC(=O)CCCC(=O)O PH011452 [0,0,0,0,0,0|1,0,0]=1 2 B10R0.3 CCOC(=O)CCCN(C)C PH002341 [0,0,0,0,0,0|4,0,0]=4 3 B10R0.3 CCOC(=O)CCC[N+](=O)[O-] PH017280 [0,0,0,0,0,0|2,0,1]=3 4 B10R0.3 CCOC(=O)CCNC(=O)N S859575 [0,0,0,0,0,0|3,0,0]=3 5 B10R0.3 CCOC(=S)SCCC(=O)O PH006943 [0,0,0,0,0,0|2,1,0]=3 6 B10R0.3 NCCC(=O)NCCC(=O)O PH009697 [0,0,0,0,0,0|2,0,0]=2 7 B9R0.1 C=C(Br)CCCC(=O)OC T287547 [1,0,0,0,0,0|3,0,0]=4 8 B9R0.1 COC(=O)CSCC(=O)C PH010376 [1,0,0,0,0,0|3,0,0]=4 9 B9R0.1 NCC(=O)NCCC(=O)O S601128 [1,0,0,0,0,0|2,0,0]=3 10 B9R0.2 CCCC/C=C/CC(=O)O CDS000466 [1,0,0,0,0,0|0,0,3]=4 11 B9R0.2 CCCNOCCC(=O)C S581321 [1,0,0,0,0,0|3,0,0]=4 12 B9R0.2 COCCCCCC(=O)O CBR00492 [1,0,0,0,0,0|1,0,1]=3 13 B9R0.5 CCCCCC(=O)CCC S411825 [1,0,0,0,0,0|1,0,1]=3 14 B9R0.5 CCCCNC(=O)CCC EME00389 [1,0,0,0,0,0|2,0,1]=4 15 B9R0.5 CCNC(=O)NCCCO S804738 [1,0,0,0,0,0|2,0,1]=4 16 B9R0.5 CCOC(=O)CCCCI S677175 [1,0,0,0,0,0|2,0,1]=4 17 B9R0.5 CCOC(=O)CCCCN CDS023812 [1,0,0,0,0,0|2,0,1]=4 18 B9R0.5 [C-]#[N+]CCCC(=O)OCC PH015035 [1,0,0,0,0,0|3,0,0]=4 19 B11R0.141 [C@H](N)(CSC(=O)NCC)C(=O)O S451924 [0,1,0,0,0,0|2,0,0]=3 20 B11R0.147 C=CCNC(=O)SCCC(=O)O S755931 [0,1,0,0,0,0|1,0,2]=4 21 B11R0.147 CCCOC(=S)SCCC(=O)O PH007126 [0,1,0,0,0,0|1,1,0]=3 22 B11R0.174 C(=C(\C)/CO)\CCC(=O)OCC T255688 [0,1,0,0,0,0|2,0,1]=4 23 B11R1.15 CCOC(=O)[C@@H]1CSC(=O)N1 R751480 [0,0,0,1,0,0|3,0,0]=4 24 B11R1.90 O=C(O)CCC1NCCC1=O R150029 [0,0,0,1,0,0|1,0,0]=2 25 B11R1.90 O=C(O)CCN1CCCC1=O CBR01629 [0,0,0,1,0,0|1,0,0]=2 26 B11R1.124 CCCC1CN[C@@H](C1)C(=O)O PH009132 [0,0,0,1,0,0|2,0,1]=4 27 B11R1.157 CC1CCCN(C1)CC(=O)O CBR00247 [0,0,0,1,0,0|2,0,1]=4 28 B11R1.157 O=C(O)CC1CCCC(=O)C1 PH018197 [0,0,0,1,0,0|0,0,0]=1 29 B11R1.157 O=C(O)CN1CCNC(=O)C1 CBR00238 [0,0,0,1,0,0|2,0,0]=3 30 B11R1.172 O=C(O)COCC1CCCN1 CBR01410 [0,0,0,1,0,0|2,0,1]=4 31 B11R1.645 CC1=CC(=O)OC1CC(=O)O PH001947 [0,0,0,1,0,0|1,0,2]=4 32 B11R1.645 O=C(O)CC1CC(=O)OC1=O PH003608 [0,0,0,1,0,0|2,0,1]=4 33 B9R0.48 C(=C\C(=O)NCC)\C(=O)O S441392 [0,0,0,0,1,0|1,0,2]=4 34 B9R0.48 C=C(Cl)CCC(=O)OCC T277177 [0,0,0,0,1,0|3,0,0]=4 35 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [0,0,0,0,1,0|1,0,1]=3 36 B9R0.48 CCOC(=S)SCC(=O)O S390321 [0,0,0,0,1,0|2,1,0]=4 37 B9R0.48 CCSC(=S)NCC(=O)O S500496 [0,0,0,0,1,0|2,1,0]=4 38 B9R0.48 NCCC(=O)NCC(=O)O S451169 [0,0,0,0,1,0|2,0,0]=3 39 B11R0.176 CCCC(=O)OCCCC(=O)C R396044 [0,0,0,0,0,1|1,0,0]=2 40 B11R0.176 CCOC(=O)CSCCC(=O)C PH010101 [0,0,0,0,0,1|2,0,0]=3 41 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [2,0,0,0,0,0|0,0,1]=3 42 B8R0.7 CCCCCOC(=O)Cl CDS000346 [2,0,0,0,0,0|2,0,0]=4 43 B8R0.7 CCCCOCC(=O)O CDS008145 [2,0,0,0,0,0|1,0,0]=3 44 B8R0.7 CCCNCCC(=O)O OTV000481 [2,0,0,0,0,0|1,0,0]=3 45 B8R0.7 CCSCCCC(=O)O PH008798 [2,0,0,0,0,0|1,0,0]=3 46 B8R0.7 NC(=O)CCCCCBr CDS003086 [2,0,0,0,0,0|2,0,0]=4 47 B8R0.7 NCCCCCC(=O)N CDS015235 [2,0,0,0,0,0|2,0,0]=4 48 B8R0.7 NCCSCCC(=O)O PH011733 [2,0,0,0,0,0|2,0,0]=4 49 B8R0.7 O=C(O)CCNCCO S888699 [2,0,0,0,0,0|2,0,0]=4 50 B8R0.7 O=C(O)CCOCCO CDS021155 [2,0,0,0,0,0|2,0,0]=4 51 B8R0.28 CC(=O)CCCC(=O)N PH008391 [2,0,0,0,0,0|1,0,0]=3 52 B8R0.28 CC(=O)CCC[N+](=O)[O-] S885983 [2,0,0,0,0,0|1,0,1]=4 53 B8R0.28 CC(=O)CCOC(=O)C PH003361 [2,0,0,0,0,0|2,0,0]=4 54 B8R0.28 CC(=O)COCC(=O)C S38912 [2,0,0,0,0,0|2,0,0]=4 55 B8R0.28 CC(C)CCCC(=O)O CDS003381 [2,0,0,0,0,0|1,0,1]=4 56 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [2,0,0,0,0,0|1,0,0]=3 57 B8R0.28 NC(=O)COCC(=O)O CBR00075 [2,0,0,0,0,0|2,0,0]=4 58 B8R0.28 NC(=O)CSCC(=O)O EME00128 [2,0,0,0,0,0|2,0,0]=4 59 B8R0.1 CCCC(O)CCCO S838322 [2,0,0,0,0,0|0,0,2]=4 60 B8R0.1 CCCCC(=O)CCC S456489 [2,0,0,0,0,0|0,0,1]=3 61 B8R0.1 CCOC(=O)NCCO S391980 [2,0,0,0,0,0|2,0,0]=4 62 B10R0.44 CC[C@@H](C)C[C@H](N)CC(=O)O PH001846 [1,1,0,0,0,0|1,0,1]=4 63 B10R0.57 COC(=O)[C@@H](N)CCC(=O)N CDS003704 [1,1,0,0,0,0|2,0,0]=4 64 B10R0.98 CC(N)C(=O)NCCC(=O)N S784176 [1,1,0,0,0,0|2,0,0]=4 65 B10R0.98 CC(N)C(=O)NCCC(=O)O S784141 [1,1,0,0,0,0|1,0,0]=3 66 B10R0.4 CCCCC/C=C/CC(=O)O CDS000243 [1,1,0,0,0,0|0,0,2]=4 67 B10R0.4 CCCCCCC#CC(=O)O S354023 [1,1,0,0,0,0|0,0,2]=4 68 B10R0.4 CCCCCCCCC(=O)N S595268 [1,1,0,0,0,0|1,0,1]=4 69 B10R0.4 CCCCCCCNC(=O)C R704377 [1,1,0,0,0,0|1,0,1]=4 70 B10R0.4 CCCCCCCNC(=O)N S516643 [1,1,0,0,0,0|1,0,1]=4 71 B10R0.55 CC[C@H](O)CCCCC(=O)C T263230 [1,1,0,0,0,0|1,0,1]=4 72 B10R0.74 CCCCCCCC(=O)CC S544043 [1,1,0,0,0,0|1,0,1]=4 73 B10R0.74 CCCCCCCC(=O)NO CDS000528 [1,1,0,0,0,0|0,0,1]=3 74 B10R0.74 CCCCCCCC(=O)N[O-] S756199 [1,1,0,0,0,0|0,0,2]=4 75 B10R0.75 NCCCCCC(N)C(=O)O PH008399 [1,1,0,0,0,0|1,0,1]=4 76 B10R0.78 COCNC(N)CCC(=O)O R434884 [1,1,0,0,0,0|2,0,0]=4 77 B10R0.1 CCOC(=O)CCC/C=N/O T240745 [1,1,0,0,0,0|1,0,0]=3 78 B10R0.108 CCCC(=O)OCC(O)CO CDS003526 [1,1,0,0,0,0|1,0,1]=4 79 B10R0.26 CCOC(=O)CC(N)C(=O)O S108782 [0,1,0,0,1,0|1,0,0]=3 80 B10R0.26 CCOC(=O)CC(N)C(=O)O S334383 [0,1,0,0,1,0|1,0,0]=3 81 B10R0.26 CNCC(=O)NC(C)C(=O)O S777439 [0,1,0,0,1,0|2,0,0]=4 82 B10R0.32 CCOC(=O)N(C)CC(=O)O PH000513 [0,1,0,0,1,0|2,0,0]=4 83 B10R0.96 CC(C)CC(=O)NCC(=O)O CDS000049 [0,1,0,0,1,0|1,0,0]=3 84 B10R0.96 CC(C)NC(=O)CCC(=O)O R698733 [0,1,0,0,1,0|1,0,0]=3 85 B12R0.2 CCCC[C@@H](C)C[C@H](N)CC(=O)O PH001836 [0,2,0,0,0,0|1,0,1]=4 86 B12R0.687 CC(C)OC(=O)CCC(N)C(=O)O PH008975 [0,2,0,0,0,0|1,0,0]=3 87 B12R0.44 O=C(O)CCCC(=O)CCC(=O)O T273805 [0,2,0,0,0,0|0,0,1]=3 88 B12R0.285 CCOC(=O)CCNC(=O)OCC PH001370 [0,2,0,0,0,0|2,0,0]=4 89 B10R1.13 CN1CCC(CC1)C(=O)O PH009778 [1,0,0,1,0,0|2,0,0]=4 90 B10R1.13 NC1CCC(CC1)C(=O)O CDS000161 [1,0,0,1,0,0|1,0,1]=4 91 B10R1.13 O=C(O)C1CCC(CC1)F MNO000187 [1,0,0,1,0,0|1,0,1]=4 92 B10R1.13 [C@@H]1(CC[C@H](CC1)C(=O)O)O ANV00233 [1,0,0,1,0,0|0,0,2]=4 93 B10R1.14 COC(=O)C1CCC(=O)C1 SYX00133 [1,0,0,1,0,0|2,0,0]=4 94 B10R1.54 CN1CCC(C1)CC(=O)O CBR02303 [1,0,0,1,0,0|2,0,0]=4 95 B10R1.194 CC1C(=O)CCC1C(=O)O PH018686 [1,0,0,1,0,0|0,0,0]=2 96 B10R1.302 O=C1CCCS(=O)(=O)CC1 T318825 [1,0,0,1,0,0|1,0,1]=4 97 B10R1.408 COC(=O)[C@@H]1C[C@@H]1C(=O)O PH009688 [1,0,0,1,0,0|1,0,0]=3 98 B10R1.10 CCCC1CCCC(=O)O1 CDS001273 [1,0,0,1,0,0|0,0,1]=3 99 B10R1.18 CC(=O)CC1CCCCC1 CDS001548 [1,0,0,1,0,0|1,0,1]=4 100 B10R1.18 O=C(O)CC1CCCCN1 R409952 [1,0,0,1,0,0|1,0,1]=4 101 B10R1.18 O=C(O)CC1CCCNC1 PH010234 [1,0,0,1,0,0|1,0,0]=3 102 B10R1.18 O=C(O)CC1CCNCC1 CBR01414 [1,0,0,1,0,0|1,0,1]=4 103 B10R1.18 O=C(O)CC1CCNCC1 CDS007853 [1,0,0,1,0,0|1,0,1]=4 104 B10R1.18 O=C(O)CC1CCNCC1 CDS021798 [1,0,0,1,0,0|1,0,1]=4 105 B10R1.18 O=C(O)CC1CCOCC1 CDS006056 [1,0,0,1,0,0|1,0,1]=4 106 B10R1.18 O=C(O)CN1CCCCC1 CDS005123 [1,0,0,1,0,0|1,0,1]=4 107 B10R1.18 O=C(O)CN1CCCCC1 L481130 [1,0,0,1,0,0|1,0,1]=4 108 B10R1.39 CCN1CCC[C@H]1C(=O)O CBR01772 [1,0,0,1,0,0|1,0,1]=4 109 B10R1.61 CC1C=CCCC1C(=O)O PH008388 [1,0,0,1,0,0|0,0,1]=3 110 B10R1.61 CC1CNCCC1C(=O)O CDS008293 [1,0,0,1,0,0|1,0,0]=3 111 B10R1.61 N[C@H]1C=CCC[C@H]1C(=O)O BBO000684 [1,0,0,1,0,0|1,0,1]=4 112 B10R1.61 N[C@H]1CC=CC[C@@H]1C(=O)O BBO000678 [1,0,0,1,0,0|1,0,1]=4 113 B10R1.61 N[C@H]1CC=CC[C@H]1C(=O)O BBO000677 [1,0,0,1,0,0|1,0,1]=4 114 B10R1.61 N[C@H]1CCCC[C@@H]1C(=O)O CDS008979 [1,0,0,1,0,0|1,0,1]=4 115 B10R1.61 O=C(O)[C@H]1CCCC[C@H]1O R548480 [1,0,0,1,0,0|1,0,1]=4 116 B10R1.64 CN1CCCC1CC(=O)O PH018759 [1,0,0,1,0,0|1,0,1]=4 117 B10R1.64 CN1CCC[C@H]1CC(=O)O PH018830 [1,0,0,1,0,0|1,0,1]=4 118 B10R1.66 O=C(O)CCN1CCCC1 CDS002325 [1,0,0,1,0,0|1,0,1]=4 119 B10R1.66 O=C(O)CCN1CCCO1 CBR00808 [1,0,0,1,0,0|2,0,0]=4 120 B10R1.348 O=C(O)C1CCC=CCC1 T165824 [1,0,0,1,0,0|0,0,1]=3 121 B10R1.59 C[C@H]1OC(=O)N[C@@H]1C(=O)O PH017276 [0,0,0,1,1,0|2,0,0]=4 122 B10R1.71 O=C1CCCCC(=O)CC1 S879320 [0,0,0,1,1,0|1,0,0]=3 123 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [0,0,0,1,1,0|2,0,0]=4 124 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [0,0,0,1,1,0|2,0,0]=4 125 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [0,0,0,1,1,0|1,0,1]=4 126 B10R1.113 O=C1CCCC(N1)C(=O)O CDS003761 [0,0,0,1,1,0|1,0,0]=3 127 B10R1.140 CCOC(=O)C1CC(=O)C1 T160598 [0,0,0,1,1,0|2,0,0]=4 128 B10R1.211 O=C(O)CNC(=O)C1CC1 CDS013336 [0,0,0,1,1,0|1,0,0]=3 129 B12R1.130 CC(=O)OCCN1CCCC1=O PH007489 [0,0,0,1,0,1|2,0,0]=4 130 B12R1.130 NC(=O)CCCN1CCCC1=O S364320 [0,0,0,1,0,1|1,0,0]=3 131 B12R1.130 O=C(O)CCCN1CCCC1=O CBR00225 [0,0,0,1,0,1|0,0,0]=2 132 B12R1.226 CN1CCCC(C1)CCC(=O)O CBR01268 [0,0,0,1,0,1|2,0,0]=4 133 B12R1.255 O=C(O)CCCNC1=NCCC1 CDS006974 [0,0,0,1,0,1|1,0,0]=3 134 B12R1.1020 CN1CCCN(CC1)CC(=O)O CBR00721 [0,0,0,1,0,1|2,0,0]=4 135 B12R1.1020 CN1CCCN(CC1)CC(=O)O PH017382 [0,0,0,1,0,1|2,0,0]=4 136 B12R1.101 O=C(O)CC1CC(=O)NC(=O)C1 PH010414 [0,1,0,1,0,0|1,0,1]=4 137 B12R1.1257 CC1(CCCC(=O)C1)CC(=O)O T235539 [0,1,0,1,0,0|0,0,0]=2 138 B12R1.1257 C[C@]1(CCCC(=O)C1)CC(=O)O T291870 [0,1,0,1,0,0|0,0,0]=2 139 B12R1.2863 CC1(OC(=O)CCCC(=O)O1)C R580201 [0,1,0,1,0,0|1,0,0]=3 140 B12R1.252 O=C(O)CCCC1CCCCC1 S462837 [0,1,0,1,0,0|1,0,1]=4 141 B12R1.252 O=C(O)CCCN1CCCCC1 PH017094 [0,1,0,1,0,0|2,0,0]=4 142 B12R1.252 O=C(O)CCCN1CCOCC1 CDS019660 [0,1,0,1,0,0|2,0,0]=4 143 B12R1.125 CN1CCCCC1CCC(=O)O CBR01004 [0,1,0,1,0,0|2,0,0]=4 144 B12R1.125 O=C(O)CCC1CCCCC1=O PH010413 [0,1,0,1,0,0|0,0,0]=2 145 B12R1.56 CCN1CC(CCC1=O)C(=O)O CBR00128 [0,1,0,1,0,0|1,0,0]=3 146 B12R1.127 CN1CCN(C(C1)CC(=O)O)C PH018453 [0,1,0,1,0,0|2,0,0]=4 147 B12R1.127 CN1CCN(C(C1)CC(=O)O)C PH019489 [0,1,0,1,0,0|2,0,0]=4 148 B12R1.895 O=C(O)CCN1C(=O)CCC1=O S749338 [0,1,0,1,0,0|1,0,1]=4 149 B12R2.2314 O=C1CCC2(O1)CCCC2=O T273600 [0,0,0,2,0,0|0,0,0]=2 150 B12R2.252 [C@H]12CCC[C@H]1N[C@@H](C2)C(=O)O CDS019097 [0,0,0,2,0,0|1,0,1]=4 151 B12R2.3863 C12CC(=O)CC1(CC(=O)C2)C T185345 [0,0,0,2,0,0|1,0,0]=3 152 B8R0.9 CCC(=O)CCC(=O)O S574090 [1,0,0,0,1,0|0,0,0]=2 153 B8R0.9 CCC(=O)COC(=O)C S362409 [1,0,0,0,1,0|2,0,0]=4 154 B8R0.9 COC(=O)NCC(=O)O CDS020780 [1,0,0,0,1,0|2,0,0]=4 155 B8R0.9 NCC(=O)NCC(=O)O S456829 [1,0,0,0,1,0|2,0,0]=4 156 B8R0.9 O=C(O)CNC(=O)CCl S451770 [1,0,0,0,1,0|2,0,0]=4 157 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,0,0,0,2,0|1,0,0]=3 158 B8R0.5 CCCC(N)CC(=O)O BBO000362 [0,0,0,0,2,0|1,0,1]=4 159 B8R0.5 CCOC(=O)CC(=O)C S813079 [0,0,0,0,2,0|2,0,0]=4