0 B8R0.9 CC(=NO)CCC(=O)O S354201 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,0,0,0,0,0|1,0,3]=4 2 B7R0.3 C=CC(O)C/C=C\C T241768 [1,0,0,0,0,0|2,0,1]=4 3 B7R0.3 C=CCOC(C)C=C T284599 [1,0,0,0,0,0|3,0,0]=4 4 B7R0.4 C=C=CCCC(=O)O CVT00110 [1,0,0,0,0,0|0,0,2]=3 5 B7R0.4 C=CCCOC(=O)C S510343 [1,0,0,0,0,0|2,0,0]=3 6 B7R0.4 C=CCOCC(=O)O CDS023318 [1,0,0,0,0,0|1,0,0]=2 7 B7R0.4 CCOCCC(=O)O S448745 [1,0,0,0,0,0|1,0,2]=4 8 B7R0.4 CNCCCC(=O)O PH006886 [1,0,0,0,0,0|1,0,1]=3 9 B7R0.4 COCCCC(=O)O CDS021485 [1,0,0,0,0,0|1,0,1]=3 10 B7R0.4 CSCCCC(=O)O OTV000795 [1,0,0,0,0,0|1,0,1]=3 11 B7R0.4 N#CCCCC(=O)O CDS007802 [1,0,0,0,0,0|1,0,1]=3 12 B7R0.4 N#CCSCC(=O)O EME00129 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.4 NC(=O)CCCCO S441481 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.4 NCCNCC(=O)O CDS000144 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.4 NCCOCC(=O)O T160229 [1,0,0,0,0,0|2,0,1]=4 16 B7R0.6 CC(C)CCC(=O)Cl PH015411 [1,0,0,0,0,0|2,0,1]=4 17 B7R0.6 CC(C)SCC(=O)O OTV000315 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.6 CN(C)CCC(=O)O CDS000423 [1,0,0,0,0,0|2,0,1]=4 19 B7R0.6 CN(C)CCC(=O)O CDS013778 [1,0,0,0,0,0|2,0,1]=4 20 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [1,0,0,0,0,0|2,0,1]=4 21 B7R0.6 NC(=O)NCC(=O)O L100056 [1,0,0,0,0,0|2,0,1]=4 22 B7R0.6 NC(=S)NCC(=O)O S521191 [1,0,0,0,0,0|2,0,1]=4 23 B7R0.6 O=C(O)CCC(=O)O S427594 [1,0,0,0,0,0|2,0,1]=4 24 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [0,1,0,0,0,0|3,0,0]=4 25 B9R0.7 NC(=O)CC[C@H](N)C(=O)N CDS008161 [0,1,0,0,0,0|2,0,0]=3 26 B9R0.7 NC(=O)OCC(N)C(=O)O PH008887 [0,1,0,0,0,0|3,0,0]=4 27 B9R0.7 NC(CCC(=O)O)C(=O)[O-] R464414 [0,1,0,0,0,0|1,0,0]=2 28 B9R0.7 NC(CCC(=O)[O-])C(=O)[O-] S595179 [0,1,0,0,0,0|1,0,1]=3 29 B9R0.7 [C@@H](N)(CCC(=O)N)C(=O)O S452084 [0,1,0,0,0,0|2,0,0]=3 30 B9R0.7 [C@H](N)(CCC(=O)[O-])C(=O)O S372226 [0,1,0,0,0,0|1,0,1]=3 31 B9R0.48 C/C=C/C(C)CNC(=O)N T181560 [0,1,0,0,0,0|3,0,0]=4 32 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [0,1,0,0,0,0|1,0,2]=4 33 B9R0.64 C=CS(=O)(=O)CCC(=O)N S28658 [0,1,0,0,0,0|3,0,0]=4 34 B9R1.35 N[C@@H]1C=C[C@@H](C1)C(=O)O CDS007467 [0,0,0,1,0,0|0,0,0]=1 35 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [0,0,0,1,0,0|0,0,2]=3 36 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [0,0,0,1,0,0|2,0,1]=4 37 B9R1.125 C=C[C@]1(CCC(O1)O)C T250724 [0,0,0,1,0,0|1,0,2]=4 38 B9R1.125 C[C@]1(CCC(=O)O1)CO T272442 [0,0,0,1,0,0|2,0,1]=4 39 B7R0.2 C=CC(C)OC(=O)C S413755 [0,0,0,0,1,0|3,0,0]=4 40 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,0,0,0,1,0|0,0,2]=3 41 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,0,0,0,1,0|1,0,2]=4 42 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,0,0,0,1,0|1,0,1]=3 43 B6R0.4 C=CCNC(=O)C EME00415 [2,0,0,0,0,0|2,0,0]=4 44 B6R0.4 CNCCC(=O)O CDS013939 [2,0,0,0,0,0|1,0,1]=4 45 B6R0.4 N#CCCC(=O)O CDS009069 [2,0,0,0,0,0|0,0,2]=4 46 B6R0.4 NC(=O)CCCCl OTV000845 [2,0,0,0,0,0|2,0,0]=4 47 B6R0.4 O=C(O)CCCS CDS004545 [2,0,0,0,0,0|1,0,0]=3 48 B6R0.6 C=CCNCC=C CDS000449 [2,0,0,0,0,0|2,0,0]=4 49 B6R0.6 COCCCC=O CDS022820 [2,0,0,0,0,0|1,0,1]=4 50 B8R0.6 O=CCCCC(O)C=O PH009970 [1,1,0,0,0,0|2,0,0]=4 51 B8R0.8 C=CCCC(O)C(=C)C S885347 [1,1,0,0,0,0|2,0,0]=4 52 B8R0.5 CCCC(N)CC(=O)O BBO000362 [1,1,0,0,0,0|0,0,2]=4 53 B8R0.7 C#C/C=C/CCC(=O)O CVT00120 [1,1,0,0,0,0|0,0,2]=4 54 B8R0.7 C(=O)OCCCC(=O)C R396036 [1,1,0,0,0,0|2,0,0]=4 55 B8R0.7 C=C/C=C/CCC(=O)O CVT00134 [1,1,0,0,0,0|0,0,1]=3 56 B8R0.7 C=CCOCCC(=O)O CDS000343 [1,1,0,0,0,0|0,0,0]=2 57 B8R0.7 CCCCOCC(=O)O CDS008145 [1,1,0,0,0,0|0,0,2]=4 58 B8R0.7 CCCNCCC(=O)O OTV000481 [1,1,0,0,0,0|0,0,2]=4 59 B8R0.7 CCSCCCC(=O)O PH008798 [1,1,0,0,0,0|0,0,2]=4 60 B8R0.7 N#CCCNCC(=O)O R436143 [1,1,0,0,0,0|1,0,1]=4 61 B8R0.7 NCCSCCC(=O)O PH011733 [1,1,0,0,0,0|1,0,1]=4 62 B8R0.7 O=C(O)CCNCCO S888699 [1,1,0,0,0,0|1,0,1]=4 63 B8R0.7 O=C(O)CCOCCO CDS021155 [1,1,0,0,0,0|1,0,1]=4 64 B8R0.28 C=C(C)CCOC(=O)C S881171 [1,1,0,0,0,0|2,0,0]=4 65 B8R0.28 CC(=O)CCCC(=O)N PH008391 [1,1,0,0,0,0|1,0,1]=4 66 B8R0.28 CC(C)CCCC(=O)O CDS003381 [1,1,0,0,0,0|0,0,2]=4 67 B8R0.28 N=C(N)SCCC(=O)O S351814 [1,1,0,0,0,0|2,0,0]=4 68 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [1,1,0,0,0,0|1,0,0]=3 69 B8R0.28 NC(=O)COCC(=O)O CBR00075 [1,1,0,0,0,0|2,0,0]=4 70 B8R0.28 NC(=O)CSCC(=O)O EME00128 [1,1,0,0,0,0|2,0,0]=4 71 B8R0.28 NC(=S)SCCC(=O)O S347884 [1,1,0,0,0,0|2,0,0]=4 72 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [1,1,0,0,0,0|1,0,1]=4 73 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [1,1,0,0,0,0|1,0,1]=4 74 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [1,1,0,0,0,0|1,0,1]=4 75 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [1,1,0,0,0,0|1,0,1]=4 76 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [1,1,0,0,0,0|1,0,1]=4 77 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [1,1,0,0,0,0|1,0,1]=4 78 B8R0.29 CC(C)(N)CCC(=O)O T160458 [1,1,0,0,0,0|0,0,1]=3 79 B8R0.29 NS(=O)(=O)CCC(=O)O CDS023249 [1,1,0,0,0,0|2,0,0]=4 80 B8R0.29 O=C(O)CCC(F)(F)F CDS000911 [1,1,0,0,0,0|2,0,0]=4 81 B8R0.2 C(=O)C(Br)C(Br)C(=O)O R462519 [0,1,0,0,1,0|2,0,0]=4 82 B10R0.98 CC(CCCC(=O)O)C(=O)O T271314 [0,1,0,0,0,1|2,0,0]=4 83 B10R0.98 CC(SCCC(=O)O)C(=O)O PH010075 [0,1,0,0,0,1|2,0,0]=4 84 B10R0.98 NC(CSCC(=O)O)C(=O)O PH000114 [0,1,0,0,0,1|1,0,0]=3 85 B10R0.13 CC(CC(=O)O)C(C)C(=O)O S408042 [0,2,0,0,0,0|2,0,0]=4 86 B10R0.93 CC(CC(C)C(=O)O)C(=O)O R179523 [0,2,0,0,0,0|2,0,0]=4 87 B10R0.93 C[C@@H](C[C@@H](C)C(=O)O)C(=O)O T257133 [0,2,0,0,0,0|2,0,0]=4 88 B10R0.93 NC(CC(F)C(=O)O)C(=O)O R261505 [0,2,0,0,0,0|1,0,0]=3 89 B10R0.93 NC(CC(N)C(=O)O)C(=O)O S112348 [0,2,0,0,0,0|1,0,0]=3 90 B10R0.78 COCNC(N)CCC(=O)O R434884 [0,2,0,0,0,0|0,0,2]=4 91 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [1,0,0,1,0,0|1,0,1]=4 92 B8R1.3 NC1CCC(=O)CC1 CDS009700 [1,0,0,1,0,0|0,0,2]=4 93 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [1,0,0,1,0,0|1,0,1]=4 94 B8R1.4 NC1=CC(=O)CCC1 S897639 [1,0,0,1,0,0|2,0,0]=4 95 B8R1.7 O=C(O)C1C=CCO1 CDS025234 [1,0,0,1,0,0|1,0,0]=3 96 B8R1.7 O=C(O)C1CCNC1 CDS007406 [1,0,0,1,0,0|1,0,1]=4 97 B8R1.34 O=C(O)CC1CNC1 PHB00031 [1,0,0,1,0,0|1,0,1]=4 98 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [1,0,0,1,0,0|1,0,1]=4 99 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [1,0,0,1,0,0|1,0,1]=4 100 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [1,0,0,1,0,0|1,0,1]=4 101 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [1,0,0,1,0,0|1,0,1]=4 102 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [1,0,0,1,0,0|1,0,1]=4 103 B10R1.13 CC1C=CC(C=C1)C(=O)O T167762 [0,0,0,1,0,1|1,0,1]=4 104 B10R1.13 NC1CCC(CC1)C(=O)O CDS000161 [0,0,0,1,0,1|0,0,2]=4 105 B10R1.31 CCC1NC(CS1)C(=O)O S982571 [0,0,0,1,0,1|0,0,2]=4 106 B10R1.485 C=CC1(CCCC(=O)C1)C T294519 [0,0,0,1,0,1|2,0,0]=4 107 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [0,1,0,1,0,0|0,0,2]=4 108 B10R1.118 CC1CC(C(=O)OC1=O)C S494208 [0,1,0,1,0,0|2,0,0]=4 109 B10R1.66 O=C(O)CCN1C=CC=N1 CBR00771 [0,1,0,1,0,0|1,0,1]=4 110 B10R1.66 O=C(O)CCN1C=CN=C1 CDS007822 [0,1,0,1,0,0|1,0,1]=4 111 B10R1.1 C=CCC1C=CC(=O)CC1 T220426 [0,1,0,1,0,0|2,0,0]=4 112 B10R2.43 O=C1OC(=O)C2CC1C2 T192104 [0,0,0,2,0,0|2,0,0]=4 113 B6R0.2 CC(Cl)CC(=O)O S419621 [1,0,0,0,1,0|1,0,1]=4 114 B6R0.2 NC(=O)CC(=O)O S937436 [1,0,0,0,1,0|1,0,1]=4 115 B6R0.3 NCC(N)C(=O)O R278769 [0,0,0,0,2,0|1,0,1]=4