0 B9R0.7 CC(=NOC(C)C(=O)O)C PH010956 [0,0,0,0,0,0|4,0,0]=4 1 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [0,0,0,0,0,0|3,0,0]=3 2 B9R0.7 C[S+](C)CCC(N)C(=O)O S582026 [0,0,0,0,0,0|0,0,0]=0 3 B9R0.7 C[S+](C)CCC(N)C(=O)O S859427 [0,0,0,0,0,0|0,0,0]=0 4 B9R0.7 NC(=O)CC[C@H](N)C(=O)N CDS008161 [0,0,0,0,0,0|4,0,0]=4 5 B9R0.7 NC(=O)OCC(N)C(=O)O PH008887 [0,0,0,0,0,0|4,0,0]=4 6 B9R0.7 NC(CCC(=O)O)C(=O)[O-] R464414 [0,0,0,0,0,0|3,0,1]=4 7 B9R0.7 NC(CCC(=O)[O-])C(=O)[O-] S595179 [0,0,0,0,0,0|3,0,1]=4 8 B9R0.7 [C@@H](N)(CCC(=O)N)C(=O)O S452084 [0,0,0,0,0,0|3,0,0]=3 9 B9R0.7 [C@H](N)(CCC(=O)[O-])C(=O)O S372226 [0,0,0,0,0,0|3,0,0]=3 10 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [1,0,0,0,0,0|3,0,0]=4 11 B8R0.8 CCCCC(N)C(=O)N CDS003890 [1,0,0,0,0,0|2,0,0]=3 12 B8R0.8 CSCCC(O)C(=O)O PH000120 [1,0,0,0,0,0|1,0,1]=3 13 B8R0.8 NCCCC(N)C(=O)O S594881 [1,0,0,0,0,0|2,0,0]=3 14 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [1,0,0,0,0,0|2,0,0]=3 15 B8R0.28 CC(=O)CCCC(=O)N PH008391 [1,0,0,0,0,0|3,0,0]=4 16 B8R0.28 CC(=O)CCCC(C)C CDS000306 [1,0,0,0,0,0|2,0,0]=3 17 B8R0.28 CC(=O)CCCN(C)C PH014778 [1,0,0,0,0,0|2,0,0]=3 18 B8R0.28 CC(=O)CSCC(C)C EME00074 [1,0,0,0,0,0|3,0,0]=4 19 B8R0.28 CC(=O)OCCN(C)C PH011981 [1,0,0,0,0,0|3,0,0]=4 20 B8R0.28 CC(C)CCCC(=O)O CDS003381 [1,0,0,0,0,0|1,0,0]=2 21 B8R0.28 CC(C)COCC(=O)O CDS014100 [1,0,0,0,0,0|2,0,0]=3 22 B8R0.28 CC(C)NCCC(=O)N CDS021106 [1,0,0,0,0,0|3,0,0]=4 23 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [1,0,0,0,0,0|3,0,0]=4 24 B10R0.43 CC(=O)CCC(C)(C)C(=O)O PH007646 [0,1,0,0,0,0|3,0,0]=4 25 B10R0.57 COC(=O)[C@@H](N)CCC(=O)N CDS003704 [0,1,0,0,0,0|3,0,0]=4 26 B10R0.84 CCC(CCC(C)C)C(=O)N PH008853 [0,1,0,0,0,0|3,0,0]=4 27 B10R0.93 NC(CC(F)C(=O)O)C(=O)O R261505 [0,1,0,0,0,0|3,0,0]=4 28 B10R0.93 NC(CC(N)C(=O)O)C(=O)O S112348 [0,1,0,0,0,0|3,0,0]=4 29 B10R1.13 CN1CCC(CC1)C(=O)O PH009778 [0,0,0,1,0,0|2,0,0]=3 30 B10R1.13 NC1CCC(CC1)C(=O)O CDS000161 [0,0,0,1,0,0|3,0,0]=4 31 B10R1.13 O=C(O)C1CCC(CC1)F MNO000187 [0,0,0,1,0,0|3,0,0]=4 32 B10R1.13 [C@@H]1(CC[C@H](CC1)C(=O)O)O ANV00233 [0,0,0,1,0,0|3,0,0]=4 33 B10R1.359 CC1(NC(CS1)C(=O)O)C S71006 [0,0,0,1,0,0|2,0,0]=3 34 B10R1.359 CC1(NC(CS1)C(=O)O)C S942316 [0,0,0,1,0,0|2,0,0]=3 35 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,0,0,0,1,0|2,0,0]=3 36 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,0,0,0,1,0|2,0,0]=3 37 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,0,0,0,1,0|2,0,0]=3 38 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,0,0,0,1,0|3,0,0]=4 39 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,0,0,0,1,0|3,0,0]=4 40 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,0,0,0,1,0|2,0,0]=3 41 B10R0.98 NC(CSCC(=O)O)C(=O)O PH000114 [0,0,0,0,0,1|3,0,0]=4 42 B7R0.4 CCOCCC(=O)O S448745 [2,0,0,0,0,0|2,0,0]=4 43 B7R0.4 CNCCCC(=O)O PH006886 [2,0,0,0,0,0|1,0,0]=3 44 B7R0.4 COCCCC(=O)O CDS021485 [2,0,0,0,0,0|0,1,0]=3 45 B7R0.4 CSCCCC(=O)O OTV000795 [2,0,0,0,0,0|0,0,1]=3 46 B7R0.4 N#CCCCC(=O)O CDS007802 [2,0,0,0,0,0|2,0,0]=4 47 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [2,0,0,0,0,0|0,0,2]=4 48 B7R0.5 CCOC(C)C(=O)O CBR01494 [2,0,0,0,0,0|2,0,0]=4 49 B7R0.5 CCSC(C)C(=O)O CBR01403 [2,0,0,0,0,0|2,0,0]=4 50 B7R0.5 CNCC(C)C(=O)O CBR01429 [2,0,0,0,0,0|2,0,0]=4 51 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [2,0,0,0,0,0|1,0,1]=4 52 B7R0.5 NCCC(N)C(=O)O PH018181 [2,0,0,0,0,0|1,0,0]=3 53 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [2,0,0,0,0,0|1,0,1]=4 54 B7R0.6 CC(C)CC[C@@H](C)N S408158 [2,0,0,0,0,0|1,0,1]=4 55 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [2,0,0,0,0,0|1,0,1]=4 56 B9R0.47 [C@@H](N)(CSCCO)C(=O)O PH010771 [1,1,0,0,0,0|2,0,0]=4 57 B9R0.51 CCCCC(C)(C)C(=O)O PH000318 [1,1,0,0,0,0|2,0,0]=4 58 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [1,1,0,0,0,0|1,0,0]=3 59 B9R0.56 CC(C)(C)SCCC(=O)O PH010949 [1,1,0,0,0,0|2,0,0]=4 60 B9R0.56 CS(=O)(=O)CCCC(=O)O OTV000796 [1,1,0,0,0,0|1,0,1]=4 61 B9R0.10 CC(C)CC(N)S(=O)(=O)O PH008645 [0,1,0,0,1,0|2,0,0]=4 62 B9R0.11 CC(C)CC(C)(N)C(=O)O PH011195 [0,1,0,0,1,0|1,0,0]=3 63 B9R0.57 CC(CC(C)(C)N)C(=O)O T160466 [0,1,0,0,1,0|2,0,0]=4 64 B11R0.120 COC(=O)CCC(N)C(=O)OC S338427 [0,2,0,0,0,0|2,0,0]=4 65 B11R0.302 CCS(=O)(=O)CCC(N)C(=O)O S783552 [0,2,0,0,0,0|1,0,1]=4 66 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [1,0,0,1,0,0|2,0,0]=4 67 B9R1.6 NC(=O)C1CCCCN1 CDS009633 [1,0,0,1,0,0|2,0,0]=4 68 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [1,0,0,1,0,0|2,0,0]=4 69 B9R1.6 O=C(O)C1CCSCN1 CBR00886 [1,0,0,1,0,0|0,0,1]=3 70 B9R1.6 O=C(O)C1CNCCN1 PH011527 [1,0,0,1,0,0|2,0,0]=4 71 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [1,0,0,1,0,0|1,0,0]=3 72 B9R1.163 O=C(O)C1(CCCC1)O CBR00072 [1,0,0,1,0,0|2,0,0]=4 73 B9R1.163 O=C(O)C1(CCSC1)O PH001084 [1,0,0,1,0,0|1,0,1]=4 74 B11R1.1386 CC1(CCCC1(C)C(=O)O)C T278106 [0,0,0,1,0,1|2,0,0]=4 75 B11R1.220 CN1CCC(CC1)(C)C(=O)O T310751 [0,1,0,1,0,0|2,0,0]=4 76 B11R1.220 CN1CCC(CC1)(F)C(=O)O PH019046 [0,1,0,1,0,0|2,0,0]=4 77 B11R1.220 CN1CCC(CC1)(N)C(=O)O CBR01660 [0,1,0,1,0,0|1,0,0]=3 78 B11R1.220 CN1CCC(CC1)(O)C(=O)O CBR01821 [0,1,0,1,0,0|2,0,0]=4 79 B11R1.22 COC(=O)C1CCC(CC1)C PH001309 [0,1,0,1,0,0|2,0,0]=4 80 B11R1.866 COC(=O)C1CSC(N1)(C)C PH009597 [0,1,0,1,0,0|2,0,0]=4 81 B11R1.3 CCN1CCC(CC1)C(=O)O CBR00745 [0,1,0,1,0,0|2,0,0]=4 82 B11R1.3 NCC1CCC(CC1)C(=O)O S429554 [0,1,0,1,0,0|2,0,0]=4 83 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [1,0,0,0,1,0|1,0,1]=4 84 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,0,0,0,2,0|2,0,0]=4 85 B9R0.4 CCCCC(N)CC(=O)O CBR00513 [1,0,0,0,0,1|1,0,0]=3 86 B6R0.4 CNCCC(=O)O CDS013939 [3,0,0,0,0,0|1,0,0]=4 87 B6R0.4 O=C(O)CCCS CDS004545 [3,0,0,0,0,0|0,0,1]=4 88 B6R0.6 COCCCC=O CDS022820 [3,0,0,0,0,0|0,1,0]=4 89 B6R0.3 CCC(N)C(=O)N S784044 [3,0,0,0,0,0|1,0,0]=4 90 B6R0.3 CCC(O)C(=O)O CDS000492 [3,0,0,0,0,0|1,0,0]=4 91 B6R0.3 NCC(N)C(=O)O R278769 [3,0,0,0,0,0|1,0,0]=4 92 B8R0.5 CCCC(N)CC(=O)O BBO000362 [2,1,0,0,0,0|1,0,0]=4 93 B8R0.7 C(=O)NCCCN(C)C S360856 [2,1,0,0,0,0|1,0,0]=4 94 B8R0.7 CCCCOCC(=O)O CDS008145 [2,1,0,0,0,0|1,0,0]=4 95 B8R0.7 CCCNCCC(=O)O OTV000481 [2,1,0,0,0,0|1,0,0]=4 96 B8R0.7 CCSCCCC(=O)O PH008798 [2,1,0,0,0,0|0,0,1]=4 97 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [2,1,0,0,0,0|1,0,0]=4 98 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [2,1,0,0,0,0|1,0,0]=4 99 B8R0.27 CC(C)(S)C(N)C(=O)O S787019 [0,1,0,0,2,0|1,0,0]=4 100 B10R0.44 CC[C@@H](C)C[C@H](N)CC(=O)O PH001846 [1,1,0,0,0,1|1,0,0]=4 101 B10R0.55 COC(=O)CNCCN(C)C CDS023468 [1,1,0,0,0,1|1,0,0]=4 102 B10R0.88 C(=O)NC(CCSC)C(=O)O S601047 [1,2,0,0,0,0|0,0,1]=4 103 B10R0.75 NCCCCCC(N)C(=O)O PH008399 [1,2,0,0,0,0|1,0,0]=4 104 B10R0.3 CCOC(=O)CCCN(C)C PH002341 [1,2,0,0,0,0|1,0,0]=4 105 B10R0.31 CC(CC(=O)O)CC(C)(C)C S415006 [1,2,0,0,0,0|1,0,0]=4 106 B8R1.7 O=C(O)C1CCNC1 CDS007406 [2,0,0,1,0,0|1,0,0]=4 107 B8R1.34 O=C(O)CC1CNC1 PHB00031 [2,0,0,1,0,0|1,0,0]=4 108 B8R1.18 CC1CC(C(=O)O1)C S327565 [2,0,0,1,0,0|1,0,0]=4 109 B10R1.18 O=C(O)CC1CCCCN1 R409952 [1,0,0,1,0,1|1,0,0]=4 110 B10R1.61 N[C@H]1CCCC[C@@H]1C(=O)O CDS008979 [1,0,0,1,0,1|1,0,0]=4 111 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [1,0,0,1,0,1|1,0,0]=4 112 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [1,0,0,1,0,1|1,0,0]=4 113 B10R1.113 CN1CCNC(C1)C(=O)O CBR02466 [1,0,0,1,0,1|1,0,0]=4 114 B10R1.113 CN1CCOC(C1)C(=O)O CDS009752 [1,0,0,1,0,1|1,0,0]=4 115 B10R1.23 N[C@@H](C(=O)O)C1CCCC1 PH016094 [1,1,0,1,0,0|1,0,0]=4 116 B10R1.23 N[C@H](C(=O)O)C1CCCC1 PH009812 [1,1,0,1,0,0|1,0,0]=4 117 B10R1.182 COC(=O)C(N)C1COC1 SYX00444 [1,1,0,1,0,0|0,1,0]=4 118 B10R1.411 COC(=O)C1(CCCC1)N PH010854 [1,1,0,1,0,0|1,0,0]=4 119 B10R1.31 CCC1NC(CS1)C(=O)O S982571 [1,1,0,1,0,0|1,0,0]=4 120 B10R1.363 NC1(CCCCC1)C(=O)O S235024 [1,1,0,1,0,0|1,0,0]=4 121 B10R2.62 [C@H]12CC[C@H](NC1)C(=O)O2 PH016451 [1,0,0,2,0,0|1,0,0]=4