0 B9R0.39 CC(=O)NC(CO)C(=O)N S784052 [0,0,0,0,0,0|1,0,0]=1 1 B9R0.39 CC(=O)NC(CO)C(=O)N S787175 [0,0,0,0,0,0|1,0,0]=1 2 B9R0.39 NC(=O)N[C@@H](CS)C(=O)O CDS006442 [0,0,0,0,0,0|1,1,0]=2 3 B9R0.39 O=C(O)CC(CS)C(=O)O PH008619 [0,0,0,0,0,0|2,1,0]=3 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 C(Cl)(Cl)C(O)NC(=O)C PH009005 [1,0,0,0,0,0|2,0,1]=4 7 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [1,0,0,0,0,0|3,0,0]=4 8 B8R0.23 CC(=O)NC(C)C(=O)N S784060 [1,0,0,0,0,0|1,0,0]=2 9 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [1,0,0,0,0,0|0,0,0]=1 10 B8R0.23 CC(=O)ON(C)C(=O)C S295159 [1,0,0,0,0,0|3,0,0]=4 11 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [1,0,0,0,0,0|2,0,1]=4 12 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [1,0,0,0,0,0|1,0,1]=3 13 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [1,0,0,0,0,0|2,0,1]=4 14 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [1,0,0,0,0,0|3,0,0]=4 15 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [1,0,0,0,0,0|3,0,0]=4 16 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [1,0,0,0,0,0|2,0,0]=3 17 B10R0.23 C#CCC(NC(=O)C)C(=O)O PH011747 [0,1,0,0,0,0|1,0,0]=2 18 B10R0.23 C=CCC(NC(=O)C)C(=O)O S802913 [0,1,0,0,0,0|1,0,0]=2 19 B10R0.23 CCC[C@@H](NC(=O)C)C(=O)O CDS000759 [0,1,0,0,0,0|1,0,0]=2 20 B10R0.23 COCC(CC(=O)O)C(=O)O S950092 [0,1,0,0,0,0|2,0,0]=3 21 B10R0.23 CSCC(NC(=O)C)C(=O)O S784133 [0,1,0,0,0,0|0,1,0]=2 22 B10R0.53 CCC(NC(=O)CCl)C(=O)O R288136 [0,1,0,0,0,0|1,0,0]=2 23 B10R0.53 NCC(=O)NC(CO)C(=O)O S350265 [0,1,0,0,0,0|0,0,0]=1 24 B10R0.53 O=C(CCl)NC(CO)C(=O)O S343994 [0,1,0,0,0,0|0,0,0]=1 25 B10R0.138 [C@H](CO)(NC(=O)C)C(C)(C)C R538736 [0,1,0,0,0,0|2,0,1]=4 26 B10R0.162 CC(=O)NC(C(=O)O)C(=O)O PH008302 [0,1,0,0,0,0|0,0,1]=2 27 B10R0.162 CC(=O)N[C@H](C(=O)O)C(C)C S777277 [0,1,0,0,0,0|1,0,0]=2 28 B10R0.162 NC(=O)NC(C(=O)O)C(=O)O PH008448 [0,1,0,0,0,0|1,0,1]=3 29 B10R1.30 O=C1CNC(=O)[C@@H](N1)CO CDS010410 [0,0,0,1,0,0|1,0,0]=2 30 B10R1.59 C[C@H]1OC(=O)N[C@@H]1C(=O)O PH017276 [0,0,0,1,0,0|2,0,0]=3 31 B10R1.64 CC(=O)CC1CCCC1=O L166758 [0,0,0,1,0,0|3,0,0]=4 32 B10R1.64 CC(=O)OC1CCC=C1O PH001829 [0,0,0,1,0,0|3,0,0]=4 33 B10R1.113 O=C1CCCC(N1)C(=O)O CDS003761 [0,0,0,1,0,0|1,0,0]=2 34 B10R1.359 CC1(NC(CS1)C(=O)O)C S71006 [0,0,0,1,0,0|1,1,1]=4 35 B10R1.359 CC1(NC(CS1)C(=O)O)C S942316 [0,0,0,1,0,0|1,1,1]=4 36 B8R0.18 CCC(C(=O)N)C(=O)N PH009400 [0,0,0,0,1,0|3,0,0]=4 37 B10R0.84 CCC(NCC(=O)O)C(=O)O PH007338 [0,0,0,0,0,1|2,0,0]=3 38 B10R0.84 CCC(ON=C(C)C)C(=O)O S291412 [0,0,0,0,0,1|2,0,1]=4 39 B7R0.5 C(=O)NC(C)C(=O)O L159670 [2,0,0,0,0,0|0,0,0]=2 40 B7R0.5 CC(OC=O)C(=O)O PH007044 [2,0,0,0,0,0|1,0,0]=3 41 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [2,0,0,0,0,0|1,0,1]=4 42 B7R0.5 CCOC(C)C(=O)O CBR01494 [2,0,0,0,0,0|1,0,1]=4 43 B7R0.5 CCSC(C)C(=O)O CBR01403 [2,0,0,0,0,0|1,0,1]=4 44 B7R0.5 CNCC(C)C(=O)O CBR01429 [2,0,0,0,0,0|2,0,0]=4 45 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [2,0,0,0,0,0|2,0,0]=4 46 B7R0.15 CCC(NN)C(=O)O PH009006 [2,0,0,0,0,0|2,0,0]=4 47 B7R0.15 CCC(NO)C(=O)O S283789 [2,0,0,0,0,0|1,0,1]=4 48 B7R0.2 C=CC(C)OC(=O)C S413755 [2,0,0,0,0,0|2,0,0]=4 49 B7R0.2 CC(=O)NC(C)C=O PH018360 [2,0,0,0,0,0|0,0,0]=2 50 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [2,0,0,0,0,0|2,0,0]=4 51 B7R0.6 NC(=O)NCC(=O)O L100056 [2,0,0,0,0,0|1,0,0]=3 52 B7R0.6 NC(=S)NCC(=O)O S521191 [2,0,0,0,0,0|1,1,0]=4 53 B7R0.6 O=C(O)CCC(=O)O S427594 [2,0,0,0,0,0|2,0,0]=4 54 B9R0.33 C(=O)NC(C(=O)O)C(C)C S756725 [1,1,0,0,0,0|1,0,0]=3 55 B9R0.11 C=C(C)CC(C)(C)C(=O)O PH007652 [1,1,0,0,0,0|2,0,0]=4 56 B9R0.11 CC(=O)CC(C)(C)C(=O)O PH002522 [1,1,0,0,0,0|1,0,0]=3 57 B9R0.11 CC(C)(NC(=O)N)C(=O)O L159352 [1,1,0,0,0,0|1,0,0]=3 58 B9R0.23 COC(=O)C(O)CC(=O)O CDS005345 [1,1,0,0,0,0|2,0,0]=4 59 B9R0.23 [C@@H](C)(NC(=O)C)C(=O)OC S933279 [1,1,0,0,0,0|0,0,0]=2 60 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S343889 [1,1,0,0,0,0|0,0,0]=2 61 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S789798 [1,1,0,0,0,0|0,0,0]=2 62 B9R0.42 C=C(NC(=O)CCl)C(=O)O S582867 [1,1,0,0,0,0|0,0,2]=4 63 B9R0.42 CC(NC(=O)CN)C(=O)O S362166 [1,1,0,0,0,0|0,0,0]=2 64 B9R0.42 CC(NC(=O)CN)C(=O)O S451851 [1,1,0,0,0,0|0,0,0]=2 65 B9R0.79 CC(=O)C(C)C(C)C(=O)C S35395 [1,1,0,0,0,0|2,0,0]=4 66 B9R0.79 O=C(O)C(O)C(O)C(=O)O PH001767 [1,1,0,0,0,0|2,0,0]=4 67 B9R0.79 O=C(O)C(O)C(O)C(=O)O R580627 [1,1,0,0,0,0|2,0,0]=4 68 B9R0.79 O=C(O)C(O)C(O)C(=O)O S573264 [1,1,0,0,0,0|2,0,0]=4 69 B9R0.54 CC(C)C(C(=O)O)C(=O)O S567442 [0,1,0,0,1,0|2,0,0]=4 70 B11R0.32 CC(=O)NC(CC(=O)N)C(=O)O S782904 [0,1,0,0,0,1|1,0,1]=4 71 B11R0.32 CC(=O)NC(CC(=O)N)C(=O)O S786667 [0,1,0,0,0,1|1,0,1]=4 72 B11R0.32 CC(=O)NC(CC(=O)O)C(=O)O S783838 [0,1,0,0,0,1|0,0,1]=3 73 B11R0.275 CC(Br)C(=O)NC(CO)C(=O)O PH009076 [0,1,0,0,0,1|1,0,1]=4 74 B11R0.275 CC(N)C(=O)NC(CO)C(=O)O S340693 [0,1,0,0,0,1|1,0,1]=4 75 B11R0.115 CCC(C)C(NC(=O)C)C(=O)N S784265 [0,2,0,0,0,0|2,0,0]=4 76 B11R0.115 CCC(C)C(NC(=O)C)C(=O)O S783080 [0,2,0,0,0,0|1,0,0]=3 77 B11R0.115 CCC(C)C(NC(=O)C)C(=O)O S783501 [0,2,0,0,0,0|1,0,0]=3 78 B11R0.115 COC(=O)C(NC(=O)C)C(C)C R701890 [0,2,0,0,0,0|1,0,0]=3 79 B11R0.160 CCCCC(CC(=O)C)C(=O)O PH007649 [0,2,0,0,0,0|2,0,0]=4 80 B11R0.160 CCCCC(NC(=O)C)C(=O)O S787078 [0,2,0,0,0,0|1,0,0]=3 81 B11R0.160 CCCCC(NC(=O)C)C(=O)O S787264 [0,2,0,0,0,0|1,0,0]=3 82 B11R0.160 CSCCC(NC(=O)C)C(=O)N S776882 [0,2,0,0,0,0|1,1,0]=4 83 B11R0.160 CSCCC(NC(=O)N)C(=O)O CDS012418 [0,2,0,0,0,0|1,1,0]=4 84 B11R0.236 CCCC(NC(=O)CCl)C(=O)O S450839 [0,2,0,0,0,0|1,0,0]=3 85 B11R0.55 CNCC(=O)NC(CO)C(=O)O S785075 [0,2,0,0,0,0|0,0,0]=2 86 B11R0.55 NCCC(=O)NC(CO)C(=O)O S784168 [0,2,0,0,0,0|0,0,0]=2 87 B11R0.108 CC(C)C(NC(=O)CN)C(=O)O S462527 [0,2,0,0,0,0|1,0,0]=3 88 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [1,0,0,1,0,0|1,0,1]=4 89 B9R1.6 O=C(O)C1CNCCN1 PH011527 [1,0,0,1,0,0|1,0,1]=4 90 B9R1.22 O=C1NC(=O)[C@@H](N1)CO PH011479 [1,0,0,1,0,0|1,0,0]=3 91 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O CDS009161 [1,0,0,1,0,0|0,0,1]=3 92 B9R1.2 CCC1COCC(=O)N1 CBR01631 [1,0,0,1,0,0|1,0,1]=4 93 B9R1.161 O=C(O)C1OC1C(=O)O S17109 [1,0,0,1,0,0|2,0,0]=4 94 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 95 B9R1.168 CC(=O)C1(CC1)C(=O)O L510033 [0,0,0,1,1,0|1,0,0]=3 96 B11R1.157 O=C(O)CC1CCCC(=O)C1 PH018197 [0,0,0,1,0,1|2,0,0]=4 97 B11R1.175 O=C(O)C1CSC(N1)C(=O)O CDS000186 [0,0,0,1,0,1|1,1,0]=4 98 B11R1.74 O=C1CC(=O)CC(C1)C(=O)O T172553 [0,1,0,1,0,0|1,0,1]=4 99 B11R1.74 O=C1CC(NC(=O)N1)C(=O)O S941646 [0,1,0,1,0,0|1,0,1]=4 100 B11R1.178 CC(=O)N1CCCC1C(=O)N S776475 [0,1,0,1,0,0|2,0,0]=4 101 B11R1.178 CC(=O)N1CCCC1C(=O)O S777706 [0,1,0,1,0,0|1,0,0]=3 102 B11R1.178 CC(=O)N1CSCC1C(=O)O PH006928 [0,1,0,1,0,0|0,1,0]=3 103 B7R0.16 C=C(C)C(C)C(=O)C S304417 [1,0,0,0,1,0|2,0,0]=4 104 B7R0.16 CC(=O)N(C)C(=O)C S511196 [1,0,0,0,1,0|2,0,0]=4 105 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [1,0,0,0,1,0|2,0,0]=4 106 B9R0.7 CC(=NOC(C)C(=O)O)C PH010956 [1,0,0,0,0,1|1,0,1]=4 107 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [1,0,0,0,0,1|2,0,0]=4 108 B9R0.53 CC(=O)NC(C)NC(=O)C S841404 [1,0,0,0,0,1|1,0,0]=3 109 B9R0.53 CC(=O)SC(C)CC(=O)O S357278 [1,0,0,0,0,1|1,0,0]=3 110 B11R0.143 CC(=O)OCC(CO)OC(=O)C PH015247 [0,0,0,0,0,2|2,0,0]=4