0 B9R0.47 CC(NCCC#N)C(=O)O S114073 [0,0,0,0,0,0|2,0,2]=4 1 B9R0.47 [C@@H](N)(CSCCO)C(=O)O PH010771 [0,0,0,0,0,0|2,0,0]=2 2 B8R0.6 O=CCCCC(O)C=O PH009970 [1,0,0,0,0,0|2,0,1]=4 3 B8R0.7 C=CCOCCC(=O)O CDS000343 [1,0,0,0,0,0|2,0,1]=4 4 B8R0.7 CC(=O)NCCCCN CDS021099 [1,0,0,0,0,0|2,0,0]=3 5 B8R0.7 CC(C)CCCCCN CDS001505 [1,0,0,0,0,0|2,0,1]=4 6 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [1,0,0,0,0,0|1,0,2]=4 7 B8R0.7 CCCCCOC(=O)Cl CDS000346 [1,0,0,0,0,0|3,0,0]=4 8 B8R0.7 CCCCOCC(=O)O CDS008145 [1,0,0,0,0,0|2,0,0]=3 9 B8R0.7 CCCNCCC(=O)O OTV000481 [1,0,0,0,0,0|2,0,0]=3 10 B8R0.7 CCSCCCC(=O)O PH008798 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.7 CN(C)CCCCCN CDS002923 [1,0,0,0,0,0|3,0,0]=4 12 B8R0.7 N#CCCNCC(=O)O R436143 [1,0,0,0,0,0|1,0,2]=4 13 B8R0.7 NC(=O)CCCCCBr CDS003086 [1,0,0,0,0,0|2,0,0]=3 14 B8R0.7 NCCCCCC(=O)N CDS015235 [1,0,0,0,0,0|1,0,0]=2 15 B8R0.7 NCCCCNC(=S)S PH008612 [1,0,0,0,0,0|1,2,0]=4 16 B8R0.7 NCCSCCC(=O)O PH011733 [1,0,0,0,0,0|1,0,0]=2 17 B8R0.7 O=C(O)CCNCCO S888699 [1,0,0,0,0,0|2,0,0]=3 18 B8R0.7 O=C(O)CCOCCO CDS021155 [1,0,0,0,0,0|2,0,0]=3 19 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [1,0,0,0,0,0|1,0,2]=4 20 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [1,0,0,0,0,0|2,0,0]=3 21 B8R0.8 CCCCC(C)C(C)O S374199 [1,0,0,0,0,0|2,0,1]=4 22 B8R0.8 CCCCC(N)C(=O)N CDS003890 [1,0,0,0,0,0|1,0,0]=2 23 B8R0.8 CSCCC(O)C(=O)O PH000120 [1,0,0,0,0,0|2,0,0]=3 24 B8R0.8 NCCCC(N)C(=O)O S594881 [1,0,0,0,0,0|0,0,0]=1 25 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [1,0,0,0,0,0|1,0,0]=2 26 B10R0.26 CCOC(=O)CC(N)C(=O)O S108782 [0,1,0,0,0,0|2,0,1]=4 27 B10R0.26 CCOC(=O)CC(N)C(=O)O S334383 [0,1,0,0,0,0|2,0,1]=4 28 B10R0.42 C=CCCCC(C)(C)C(=O)O PH002545 [0,1,0,0,0,0|2,0,1]=4 29 B10R0.42 CCOCCC(C)(C)C(=O)O PH007502 [0,1,0,0,0,0|3,0,0]=4 30 B10R0.75 NCCCCCC(N)C(=O)O PH008399 [0,1,0,0,0,0|0,0,0]=1 31 B10R0.83 COC(=O)C(Br)CCCCBr S943185 [0,1,0,0,0,0|2,0,0]=3 32 B10R0.98 CC(CCCC(=O)O)C(=O)O T271314 [0,1,0,0,0,0|2,0,1]=4 33 B10R0.98 NC(CSCC(=O)O)C(=O)O PH000114 [0,1,0,0,0,0|2,0,1]=4 34 B10R1.7 CC1CCCCCCC1=O S53075 [0,0,0,1,0,0|3,0,0]=4 35 B10R1.23 N[C@@H](C(=O)O)C1CCCC1 PH016094 [0,0,0,1,0,0|1,0,0]=2 36 B10R1.23 N[C@H](C(=O)O)C1CCCC1 PH009812 [0,0,0,1,0,0|1,0,0]=2 37 B10R1.31 CCC1NC(CS1)C(=O)O S982571 [0,0,0,1,0,0|2,0,0]=3 38 B10R1.113 CC(=O)N1CCCC(C1)N CBR00904 [0,0,0,1,0,0|3,0,0]=4 39 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [0,0,0,1,0,0|3,0,0]=4 40 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [0,0,0,1,0,0|3,0,0]=4 41 B10R1.113 NC(=O)[C@H]1CCC[C@@H](C1)N CDS023691 [0,0,0,1,0,0|2,0,0]=3 42 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [0,0,0,1,0,0|1,0,0]=2 43 B10R1.113 O=C(O)C1CNCC(C1)O CDS021813 [0,0,0,1,0,0|3,0,0]=4 44 B10R1.113 O=C1CCCC(N1)C(=O)O CDS003761 [0,0,0,1,0,0|1,0,1]=3 45 B10R1.131 CCCC1OC(=O)C(O1)C S397873 [0,0,0,1,0,0|3,0,0]=4 46 B10R1.363 CC1(CCCCC1)C(=O)Cl S662380 [0,0,0,1,0,0|3,0,0]=4 47 B10R1.363 CC1(CCCNC1)C(=O)O CBR01687 [0,0,0,1,0,0|3,0,0]=4 48 B10R1.363 CC1(CCCNC1)C(=O)O PHB00204 [0,0,0,1,0,0|3,0,0]=4 49 B10R1.363 CC1(CCNCC1)C(=O)O CBR01543 [0,0,0,1,0,0|3,0,0]=4 50 B10R1.363 C[C@]1(C=CCCC1)C(=O)O T286788 [0,0,0,1,0,0|2,0,1]=4 51 B10R1.363 NC(=O)C1(CCCCC1)Cl PH007086 [0,0,0,1,0,0|3,0,0]=4 52 B10R1.363 NC(=O)C1(CCCCC1)N CBR01964 [0,0,0,1,0,0|2,0,0]=3 53 B10R1.363 NC1(CCCCC1)C(=O)O S235024 [0,0,0,1,0,0|1,0,0]=2 54 B10R1.363 O=C(O)C1(CCNCC1)O CBR01688 [0,0,0,1,0,0|3,0,0]=4 55 B7R0.1 C=CCCCCCO S303445 [2,0,0,0,0,0|2,0,0]=4 56 B7R0.1 N#CCCCCCN PH014777 [2,0,0,0,0,0|1,0,1]=4 57 B7R0.1 NCCCNCCO S446831 [2,0,0,0,0,0|1,0,1]=4 58 B7R0.1 NCCNCCCO CDS000635 [2,0,0,0,0,0|1,0,1]=4 59 B7R0.3 C(=O)C(=C)CCCC R425885 [2,0,0,0,0,0|1,0,1]=4 60 B7R0.3 CCCCC(N)CC CDS021471 [2,0,0,0,0,0|1,0,1]=4 61 B7R0.4 CC(O)CNCCN S438324 [2,0,0,0,0,0|2,0,0]=4 62 B7R0.4 CCCCCC(=N)N CBR01197 [2,0,0,0,0,0|2,0,0]=4 63 B7R0.4 CCCCNC(=O)C CDS013581 [2,0,0,0,0,0|2,0,0]=4 64 B7R0.4 CCOCCC(=O)O S448745 [2,0,0,0,0,0|1,0,0]=3 65 B7R0.4 CNCCCC(=O)O PH006886 [2,0,0,0,0,0|1,0,0]=3 66 B7R0.4 COCCCC(=O)O CDS021485 [2,0,0,0,0,0|1,0,0]=3 67 B7R0.4 CSCCCC(=O)O OTV000795 [2,0,0,0,0,0|1,0,0]=3 68 B7R0.4 N#CCCCC(=O)O CDS007802 [2,0,0,0,0,0|0,0,2]=4 69 B7R0.4 NC(=O)CCCCO S441481 [2,0,0,0,0,0|1,0,1]=4 70 B7R0.4 NCCNCC(=O)O CDS000144 [2,0,0,0,0,0|1,0,0]=3 71 B7R0.4 NCCOCC(=O)O T160229 [2,0,0,0,0,0|1,0,0]=3 72 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [2,0,0,0,0,0|0,0,2]=4 73 B7R0.5 CCOC(C)C(=O)O CBR01494 [2,0,0,0,0,0|2,0,0]=4 74 B7R0.5 CCSC(C)C(=O)O CBR01403 [2,0,0,0,0,0|2,0,0]=4 75 B7R0.5 CNCC(C)C(=O)O CBR01429 [2,0,0,0,0,0|2,0,0]=4 76 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [2,0,0,0,0,0|2,0,0]=4 77 B7R0.5 NCCC(N)C(=O)O PH018181 [2,0,0,0,0,0|0,0,0]=2 78 B9R0.50 NCCCCC(CO)CO CDS005071 [1,1,0,0,0,0|1,0,1]=4 79 B9R0.2 CCCC/C=C/CC(=O)O CDS000466 [1,1,0,0,0,0|1,0,1]=4 80 B9R0.2 COCCCCCC(=O)O CBR00492 [1,1,0,0,0,0|1,0,0]=3 81 B9R0.4 CCCCC(N)CC(=O)O CBR00513 [1,1,0,0,0,0|1,0,0]=3 82 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [1,1,0,0,0,0|1,0,0]=3 83 B9R0.48 NCCC(=O)NCC(=O)O S451169 [1,1,0,0,0,0|1,0,1]=4 84 B9R0.55 NC(=O)CSCCC(=O)O EME00025 [1,1,0,0,0,0|1,0,1]=4 85 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [1,1,0,0,0,0|1,0,1]=4 86 B9R0.7 C[S+](C)CCC(N)C(=O)O S582026 [1,1,0,0,0,0|1,0,0]=3 87 B9R0.7 C[S+](C)CCC(N)C(=O)O S859427 [1,1,0,0,0,0|1,0,0]=3 88 B9R0.7 NC(=O)CC[C@H](N)C(=O)N CDS008161 [1,1,0,0,0,0|1,0,1]=4 89 B9R0.7 NC(=O)OCC(N)C(=O)O PH008887 [1,1,0,0,0,0|1,0,1]=4 90 B9R0.7 [C@@H](N)(CCC(=O)N)C(=O)O S452084 [1,1,0,0,0,0|0,0,1]=3 91 B9R0.7 [C@H](N)(CCC(=O)[O-])C(=O)O S372226 [1,1,0,0,0,0|1,0,1]=4 92 B9R0.13 CCCC/C(=N\O)/C(=O)O PH007213 [1,1,0,0,0,0|0,0,2]=4 93 B9R0.42 CCN(C)CC(C)C(=O)O CBR01343 [1,1,0,0,0,0|2,0,0]=4 94 B9R0.51 CCCCC(C)(C)C(=O)O PH000318 [1,1,0,0,0,0|1,0,0]=3 95 B11R0.2 CCCCCCC(C)CC(=O)O CDS011550 [0,1,0,0,0,1|2,0,0]=4 96 B11R0.125 C=CCCCCC(C)(C)C(=O)O PH002547 [0,2,0,0,0,0|2,0,0]=4 97 B11R0.125 CCCCCCC(C)(C)C(=O)O PH000145 [0,2,0,0,0,0|2,0,0]=4 98 B11R0.29 N=C(N)NOCCC(N)C(=O)O R415804 [0,2,0,0,0,0|1,0,1]=4 99 B11R0.29 NC(=O)NCCCC(N)C(=O)O S679089 [0,2,0,0,0,0|0,0,1]=3 100 B11R0.29 NC(=O)NCCC[C@H](N)C(=O)O CDS023113 [0,2,0,0,0,0|0,0,1]=3 101 B11R0.29 NC(CSCCC(=O)O)C(=O)O PH008545 [0,2,0,0,0,0|1,0,1]=4 102 B11R0.29 [C@H](N)(CCCNC(=N)N)C(=O)O S358053 [0,2,0,0,0,0|0,0,1]=3 103 B11R0.42 CCCCCCCC(Br)C(=O)O PH002927 [0,2,0,0,0,0|2,0,0]=4 104 B11R0.42 CCCCCCCC(C)C(=O)O S874582 [0,2,0,0,0,0|2,0,0]=4 105 B11R0.76 CCCCCCC(CC)C(=O)O PH002681 [0,2,0,0,0,0|2,0,0]=4 106 B11R0.302 CCS(=O)(=O)CCC(N)C(=O)O S783552 [0,2,0,0,0,0|2,0,0]=4 107 B11R0.78 CCCCCC(CCC)C(=O)O VBP00053 [0,2,0,0,0,0|2,0,0]=4 108 B11R0.153 CCCCCC(C(=O)O)C(=O)O L496308 [0,2,0,0,0,0|2,0,0]=4 109 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [1,0,0,1,0,0|0,0,0]=2 110 B9R1.89 O=CC1CCCCCC1 PH015086 [1,0,0,1,0,0|2,0,0]=4 111 B9R1.6 CC(=O)C1CCCCC1 PH000084 [1,0,0,1,0,0|2,0,0]=4 112 B9R1.6 NC(=O)C1CCCCN1 CDS009633 [1,0,0,1,0,0|1,0,0]=3 113 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [1,0,0,1,0,0|1,0,0]=3 114 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [1,0,0,1,0,0|2,0,0]=4 115 B9R1.6 O=C(O)C1CCSCN1 CBR00886 [1,0,0,1,0,0|1,0,0]=3 116 B9R1.6 O=C(O)C1CNCCN1 PH011527 [1,0,0,1,0,0|1,0,0]=3 117 B9R1.6 O=C(O)C1CNCCO1 CDS017627 [1,0,0,1,0,0|2,0,0]=4 118 B9R1.13 CC(=O)CC1CCCC1 L162353 [1,0,0,1,0,0|2,0,0]=4 119 B9R1.13 O=C(Cl)CC1CCCC1 CDS001438 [1,0,0,1,0,0|2,0,0]=4 120 B9R1.13 O=C(O)CC1CCCO1 CDS001898 [1,0,0,1,0,0|1,0,0]=3 121 B9R1.13 O=C(O)CN1CCCC1 ANV00142 [1,0,0,1,0,0|2,0,0]=4 122 B9R1.13 O=C(O)CN1CCCC1 L481092 [1,0,0,1,0,0|2,0,0]=4 123 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O CDS009161 [1,0,0,1,0,0|2,0,0]=4 124 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [1,0,0,1,0,0|1,0,0]=3 125 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [1,0,0,1,0,0|0,0,0]=2 126 B9R1.163 CC1(CCCC1)C(=O)N S11585 [1,0,0,1,0,0|2,0,0]=4 127 B9R1.163 O=C(O)C1(CCCC1)O CBR00072 [1,0,0,1,0,0|1,0,0]=3 128 B9R1.163 O=C(O)C1(CCSC1)O PH001084 [1,0,0,1,0,0|2,0,0]=4 129 B11R1.928 NC1(CCOCC1)CC(=O)O CBR02168 [0,0,0,1,0,1|2,0,0]=4 130 B11R1.928 O=C(O)CC1(CCCCC1)O CDS001976 [0,0,0,1,0,1|2,0,0]=4 131 B11R1.124 CCCC1CN[C@@H](C1)C(=O)O PH009132 [0,1,0,1,0,0|1,0,0]=3 132 B11R1.173 CC(C)(C(=O)O)C1CCCC1 PH007636 [0,1,0,1,0,0|2,0,0]=4 133 B11R1.737 O=C(O)C1(CCCCCC1)O S459178 [0,1,0,1,0,0|2,0,0]=4 134 B11R1.36 CC(C(=O)O)C1CCCNC1 PH007819 [0,1,0,1,0,0|1,0,0]=3 135 B11R1.36 CC(C(=O)O)C1CCNCC1 CBR01409 [0,1,0,1,0,0|2,0,0]=4 136 B11R1.36 NC(C(=O)O)C1C=CCCC1 PH000749 [0,1,0,1,0,0|1,0,0]=3 137 B11R1.36 NC(C(=O)O)C1CCOCC1 CDS008666 [0,1,0,1,0,0|1,0,0]=3 138 B11R1.3 NCC1CCC(CC1)C(=O)O S429554 [0,1,0,1,0,0|1,0,0]=3 139 B11R1.220 CN1CCC(CC1)(N)C(=O)O CBR01660 [0,1,0,1,0,0|2,0,0]=4 140 B11R1.31 COC(=O)[C@@H](N)C1CCCC1 CDS015546 [0,1,0,1,0,0|1,0,0]=3 141 B11R1.31 COC(=O)[C@@H](N)C1CCCC1 CDS021374 [0,1,0,1,0,0|1,0,0]=3 142 B11R1.878 COC(=O)C1(CCCCC1)N CDS013883 [0,1,0,1,0,0|1,0,0]=3 143 B11R1.878 COC(=O)C1(CCCCC1)O S39366 [0,1,0,1,0,0|2,0,0]=4 144 B11R1.878 COC(=O)C1(CCCCN1)C CBR01528 [0,1,0,1,0,0|1,0,0]=3 145 B11R1.878 COC(=O)C1(CCOCC1)N PHB00282 [0,1,0,1,0,0|2,0,0]=4 146 B11R1.878 O=C(CO)C1(CCCCC1)O T273163 [0,1,0,1,0,0|2,0,0]=4 147 B11R1.298 NCC(C(=O)O)C1CCCC1 PH015305 [0,1,0,1,0,0|1,0,0]=3 148 B11R1.1386 CC1(CCCC1(C)C(=O)O)C T278106 [0,1,0,1,0,0|2,0,0]=4 149 B11R2.845 O=C(O)C1CC2CCC1C2 S37738 [0,0,0,2,0,0|2,0,0]=4 150 B11R2.845 O=C(O)[C@H]1C[C@@H]2CC[C@H]1N2 BBO000411 [0,0,0,2,0,0|1,0,0]=3 151 B11R2.845 O=C(O)[C@H]1N[C@@H]2CC[C@H]1C2 CDS019191 [0,0,0,2,0,0|1,0,0]=3 152 B11R2.48 O=C1N[C@H]2CC[C@@H]1CNC2 CBR01818 [0,0,0,2,0,0|2,0,0]=4