0 B9R0.39 CC(=O)NC(CO)C(=O)N S784052 [0,0,0,0,0,0|1,1,0]=2 1 B9R0.39 CC(=O)NC(CO)C(=O)N S787175 [0,0,0,0,0,0|1,1,0]=2 2 B9R0.39 NC(=O)N[C@@H](CS)C(=O)O CDS006442 [0,0,0,0,0,0|1,0,0]=1 3 B9R0.39 O=C(O)CC(CS)C(=O)O PH008619 [0,0,0,0,0,0|2,0,0]=2 4 B9R0.39 [C@@H](CC)(NC(=O)C)C(=O)O S777684 [0,0,0,0,0,0|1,0,0]=1 5 B9R0.39 [C@H](CC(=O)O)(NC)C(=O)O R426059 [0,0,0,0,0,0|4,0,0]=4 6 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [1,0,0,0,0,0|3,0,0]=4 7 B8R0.23 CC(=O)NC(C)C(=O)N S784060 [1,0,0,0,0,0|1,0,0]=2 8 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [1,0,0,0,0,0|0,0,0]=1 9 B8R0.23 CC(=O)ON(C)C(=O)C S295159 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [1,0,0,0,0,0|1,0,1]=3 11 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [1,0,0,0,0,0|2,0,1]=4 12 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [1,0,0,0,0,0|3,0,0]=4 14 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [1,0,0,0,0,0|2,1,0]=4 15 B10R0.23 C#CCC(NC(=O)C)C(=O)O PH011747 [0,1,0,0,0,0|1,0,0]=2 16 B10R0.23 C=CCC(NC(=O)C)C(=O)O S802913 [0,1,0,0,0,0|1,0,0]=2 17 B10R0.23 CCC[C@@H](NC(=O)C)C(=O)O CDS000759 [0,1,0,0,0,0|1,0,0]=2 18 B10R0.23 COCC(CC(=O)O)C(=O)O S950092 [0,1,0,0,0,0|2,1,0]=4 19 B10R0.23 CSCC(NC(=O)C)C(=O)O S784133 [0,1,0,0,0,0|0,0,0]=1 20 B10R0.53 CCC(NC(=O)CCl)C(=O)O R288136 [0,1,0,0,0,0|1,0,0]=2 21 B10R0.53 NCC(=O)NC(CO)C(=O)O S350265 [0,1,0,0,0,0|0,1,0]=2 22 B10R0.53 O=C(CCl)NC(CO)C(=O)O S343994 [0,1,0,0,0,0|0,1,0]=2 23 B10R0.162 CC(=O)NC(C(=O)O)C(=O)O PH008302 [0,1,0,0,0,0|0,1,1]=3 24 B10R0.162 CC(=O)N[C@H](C(=O)O)C(C)C S777277 [0,1,0,0,0,0|1,0,0]=2 25 B10R0.162 NC(=O)NC(C(=O)O)C(=O)O PH008448 [0,1,0,0,0,0|1,1,1]=4 26 B10R1.30 O=C1CNC(=O)[C@@H](N1)CO CDS010410 [0,0,0,1,0,0|1,1,0]=3 27 B10R1.59 C[C@H]1OC(=O)N[C@@H]1C(=O)O PH017276 [0,0,0,1,0,0|2,0,0]=3 28 B10R1.64 CC(=O)CC1CCCC1=O L166758 [0,0,0,1,0,0|3,0,0]=4 29 B10R1.64 CC(=O)OC1CCC=C1O PH001829 [0,0,0,1,0,0|3,0,0]=4 30 B10R1.113 O=C1CCCC(N1)C(=O)O CDS003761 [0,0,0,1,0,0|1,0,0]=2 31 B10R1.359 CC1(NC(CS1)C(=O)O)C S71006 [0,0,0,1,0,0|1,0,1]=3 32 B10R1.359 CC1(NC(CS1)C(=O)O)C S942316 [0,0,0,1,0,0|1,0,1]=3 33 B8R0.18 CCC(C(=O)N)C(=O)N PH009400 [0,0,0,0,1,0|3,0,0]=4 34 B10R0.84 CCC(NCC(=O)O)C(=O)O PH007338 [0,0,0,0,0,1|2,0,0]=3 35 B10R0.84 CCC(ON=C(C)C)C(=O)O S291412 [0,0,0,0,0,1|2,0,1]=4 36 B7R0.5 C(=O)NC(C)C(=O)O L159670 [2,0,0,0,0,0|0,0,0]=2 37 B7R0.5 CC(OC=O)C(=O)O PH007044 [2,0,0,0,0,0|1,0,0]=3 38 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [2,0,0,0,0,0|1,0,1]=4 39 B7R0.5 CCOC(C)C(=O)O CBR01494 [2,0,0,0,0,0|1,0,1]=4 40 B7R0.5 CCSC(C)C(=O)O CBR01403 [2,0,0,0,0,0|1,0,1]=4 41 B7R0.5 CNCC(C)C(=O)O CBR01429 [2,0,0,0,0,0|2,0,0]=4 42 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [2,0,0,0,0,0|2,0,0]=4 43 B7R0.15 CCC(NN)C(=O)O PH009006 [2,0,0,0,0,0|2,0,0]=4 44 B7R0.15 CCC(NO)C(=O)O S283789 [2,0,0,0,0,0|1,0,1]=4 45 B7R0.2 C=CC(C)OC(=O)C S413755 [2,0,0,0,0,0|2,0,0]=4 46 B7R0.2 CC(=O)NC(C)C=O PH018360 [2,0,0,0,0,0|0,0,0]=2 47 B7R0.6 NC(=O)NCC(=O)O L100056 [2,0,0,0,0,0|1,0,0]=3 48 B7R0.6 NC(=S)NCC(=O)O S521191 [2,0,0,0,0,0|1,1,0]=4 49 B7R0.6 O=C(O)CCC(=O)O S427594 [2,0,0,0,0,0|2,0,0]=4 50 B9R0.33 C(=O)NC(C(=O)O)C(C)C S756725 [1,1,0,0,0,0|1,0,0]=3 51 B9R0.11 C=C(C)CC(C)(C)C(=O)O PH007652 [1,1,0,0,0,0|2,0,0]=4 52 B9R0.11 CC(=O)CC(C)(C)C(=O)O PH002522 [1,1,0,0,0,0|1,0,0]=3 53 B9R0.11 CC(C)(NC(=O)N)C(=O)O L159352 [1,1,0,0,0,0|1,0,0]=3 54 B9R0.23 [C@@H](C)(NC(=O)C)C(=O)OC S933279 [1,1,0,0,0,0|0,0,0]=2 55 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S343889 [1,1,0,0,0,0|0,0,0]=2 56 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S789798 [1,1,0,0,0,0|0,0,0]=2 57 B9R0.42 C=C(NC(=O)CCl)C(=O)O S582867 [1,1,0,0,0,0|0,0,2]=4 58 B9R0.42 CC(NC(=O)CN)C(=O)O S362166 [1,1,0,0,0,0|0,0,0]=2 59 B9R0.42 CC(NC(=O)CN)C(=O)O S451851 [1,1,0,0,0,0|0,0,0]=2 60 B9R0.79 CC(=O)C(C)C(C)C(=O)C S35395 [1,1,0,0,0,0|2,0,0]=4 61 B9R0.54 CC(C)C(C(=O)O)C(=O)O S567442 [0,1,0,0,1,0|2,0,0]=4 62 B11R0.32 CC(=O)NC(CC(=O)O)C(=O)O S783838 [0,1,0,0,0,1|0,1,1]=4 63 B11R0.115 CCC(C)C(NC(=O)C)C(=O)N S784265 [0,2,0,0,0,0|2,0,0]=4 64 B11R0.115 CCC(C)C(NC(=O)C)C(=O)O S783080 [0,2,0,0,0,0|1,0,0]=3 65 B11R0.115 CCC(C)C(NC(=O)C)C(=O)O S783501 [0,2,0,0,0,0|1,0,0]=3 66 B11R0.115 COC(=O)C(NC(=O)C)C(C)C R701890 [0,2,0,0,0,0|1,0,0]=3 67 B11R0.160 CCCCC(CC(=O)C)C(=O)O PH007649 [0,2,0,0,0,0|2,0,0]=4 68 B11R0.160 CCCCC(NC(=O)C)C(=O)O S787078 [0,2,0,0,0,0|1,0,0]=3 69 B11R0.160 CCCCC(NC(=O)C)C(=O)O S787264 [0,2,0,0,0,0|1,0,0]=3 70 B11R0.160 CSCCC(NC(=O)C)C(=O)N S776882 [0,2,0,0,0,0|1,0,0]=3 71 B11R0.160 CSCCC(NC(=O)N)C(=O)O CDS012418 [0,2,0,0,0,0|1,0,0]=3 72 B11R0.236 CCCC(NC(=O)CCl)C(=O)O S450839 [0,2,0,0,0,0|1,0,0]=3 73 B11R0.55 CNCC(=O)NC(CO)C(=O)O S785075 [0,2,0,0,0,0|0,1,0]=3 74 B11R0.55 NCCC(=O)NC(CO)C(=O)O S784168 [0,2,0,0,0,0|0,1,0]=3 75 B11R0.108 CC(C)C(NC(=O)CN)C(=O)O S462527 [0,2,0,0,0,0|1,0,0]=3 76 B9R1.6 O=C(O)C1CNCCN1 PH011527 [1,0,0,1,0,0|1,0,1]=4 77 B9R1.22 O=C1NC(=O)[C@@H](N1)CO PH011479 [1,0,0,1,0,0|1,1,0]=4 78 B9R1.35 NC1=N[C@@H](CS1)C(=O)O PH008387 [1,0,0,1,0,0|1,0,1]=4 79 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O CDS009161 [1,0,0,1,0,0|0,1,1]=4 80 B9R1.2 CCC1COCC(=O)N1 CBR01631 [1,0,0,1,0,0|1,0,1]=4 81 B9R1.161 [C@@H]1(C[C@H]1C(=O)O)C(=O)O T177067 [1,0,0,1,0,0|2,0,0]=4 82 B9R1.168 CC(=O)C1(CC1)C(=O)O L510033 [0,0,0,1,1,0|1,0,0]=3 83 B11R1.157 O=C(O)CC1CCCC(=O)C1 PH018197 [0,0,0,1,0,1|2,0,0]=4 84 B11R1.175 O=C(O)C1CSC(N1)C(=O)O CDS000186 [0,0,0,1,0,1|1,0,0]=3 85 B11R1.74 O=C1CC(=O)CC(C1)C(=O)O T172553 [0,1,0,1,0,0|1,1,0]=4 86 B11R1.74 O=C1CC(NC(=O)N1)C(=O)O S941646 [0,1,0,1,0,0|1,1,0]=4 87 B11R1.178 CC(=O)N1CCCC1C(=O)N S776475 [0,1,0,1,0,0|2,0,0]=4 88 B11R1.178 CC(=O)N1CCCC1C(=O)O S777706 [0,1,0,1,0,0|1,0,0]=3 89 B11R1.178 CC(=O)N1CSCC1C(=O)O PH006928 [0,1,0,1,0,0|0,0,0]=2 90 B11R1.866 COC(=O)C1CSC(N1)(C)C PH009597 [0,1,0,1,0,0|1,0,1]=4 91 B7R0.16 C=C(C)C(C)C(=O)C S304417 [1,0,0,0,1,0|2,0,0]=4 92 B7R0.16 CC(=O)N(C)C(=O)C S511196 [1,0,0,0,1,0|2,0,0]=4 93 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [1,0,0,0,1,0|2,0,0]=4 94 B9R0.7 CC(=NOC(C)C(=O)O)C PH010956 [1,0,0,0,0,1|1,0,1]=4 95 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [1,0,0,0,0,1|2,0,0]=4 96 B9R0.53 CC(=O)NC(C)NC(=O)C S841404 [1,0,0,0,0,1|1,0,0]=3 97 B9R0.53 CC(=O)SC(C)CC(=O)O S357278 [1,0,0,0,0,1|1,0,0]=3