0 B9R0.39 CC(=O)NC(CS)C(=O)O CS19200 [0,0,0,0,0,0|0,0,0]=0 1 B9R0.39 CC(=O)NC(CS)C(N)=O MC10785 [0,0,0,0,0,0|1,0,0]=1 2 B9R0.39 CCC(NC(C)=O)C(=O)O MC428063 [0,0,0,0,0,0|1,0,0]=1 3 B9R0.39 CCC(NC(C)=O)C(=O)O MC439247 [0,0,0,0,0,0|1,0,0]=1 4 B9R0.39 CNC(CC(=O)O)C(=O)O MC437899 [0,0,0,0,0,0|4,0,0]=4 5 B9R0.39 CNC(CC(=O)O)C(=O)O MC437900 [0,0,0,0,0,0|4,0,0]=4 6 B9R0.39 CNC(CC(=O)O)C(=O)O MC446678 [0,0,0,0,0,0|4,0,0]=4 7 B9R0.39 CNC(CC(N)=O)C(=O)O MC435534 [0,0,0,0,0,0|4,0,0]=4 8 B8R0.23 C=C(C)CC(N)C(=O)O MC436932 [1,0,0,0,0,0|3,0,0]=4 9 B8R0.23 CC(=O)NC(C)C(=O)O MC436012 [1,0,0,0,0,0|0,0,0]=1 10 B8R0.23 CC(=O)NC(C)C(=O)O MC436013 [1,0,0,0,0,0|0,0,0]=1 11 B8R0.23 CC(=O)NC(C)C(=O)O MC436014 [1,0,0,0,0,0|0,0,0]=1 12 B8R0.23 CC(=O)NC(C)C(N)=O MC436017 [1,0,0,0,0,0|1,0,0]=2 13 B8R0.23 CC(NC(=N)N)C(=O)O MC435604 [1,0,0,0,0,0|2,0,0]=3 14 B8R0.23 CC(NC(N)=O)C(=O)O MC436835 [1,0,0,0,0,0|1,0,0]=2 15 B8R0.23 NC(=O)CC(N)C(=O)O CS19152 [1,0,0,0,0,0|3,0,0]=4 16 B8R0.23 NC(=O)CC(N)C(=O)O MC436231 [1,0,0,0,0,0|3,0,0]=4 17 B8R0.23 NC(CC(=O)O)C(=O)O CS18065 [1,0,0,0,0,0|3,0,0]=4 18 B8R0.23 NC(CC(=O)O)C(=O)O MC436244 [1,0,0,0,0,0|3,0,0]=4 19 B8R0.23 O=C(O)CC(O)C(=O)O CS11286 [1,0,0,0,0,0|2,1,0]=4 20 B8R0.23 O=C(O)CC(O)C(=O)O MC20429 [1,0,0,0,0,0|2,1,0]=4 21 B10R0.23 CCCC(CC(C)=O)C(=O)O MC106868 [0,1,0,0,0,0|2,0,0]=3 22 B10R0.23 CCCC(NC(C)=O)C(=O)O MC439222 [0,1,0,0,0,0|1,0,0]=2 23 B10R0.23 CCCC(NC(C)=O)C(=O)O MC439271 [0,1,0,0,0,0|1,0,0]=2 24 B10R0.23 CSCC(NC(C)=O)C(=O)O MC439374 [0,1,0,0,0,0|0,0,0]=1 25 B10R0.53 CCC(NC(=O)CN)C(=O)O MC435034 [0,1,0,0,0,0|1,0,0]=2 26 B10R0.54 COC(=O)C(CO)NC(C)=O MC436109 [0,1,0,0,0,0|0,1,0]=2 27 B10R0.54 COC(=O)C(CS)NC(C)=O MC103135 [0,1,0,0,0,0|0,0,0]=1 28 B10R0.162 CC(=O)NC(C(=O)O)C(C)C CS19626 [0,1,0,0,0,0|1,0,0]=2 29 B10R0.162 CC(=O)NC(C(=O)O)C(C)C MC436130 [0,1,0,0,0,0|1,0,0]=2 30 B10R0.162 CC(=O)NC(C(=O)O)C(C)C MC439223 [0,1,0,0,0,0|1,0,0]=2 31 B10R0.162 CC(=O)NC(C(=O)O)C(C)O MC436111 [0,1,0,0,0,0|0,1,0]=2 32 B10R0.162 CC(=O)NC(C(N)=O)C(C)C MC436132 [0,1,0,0,0,0|2,0,0]=3 33 B10R1.113 O=C1CCNC(C(=O)O)C1 MC113049 [0,0,0,1,0,0|3,0,0]=4 34 B10R1.113 O=C1CCNC(C(=O)O)C1 MC445805 [0,0,0,1,0,0|3,0,0]=4 35 B10R1.113 O=C1CCNC(C(=O)O)C1 MC445809 [0,0,0,1,0,0|3,0,0]=4 36 B10R1.359 O=C(O)C1CCS(=O)(=O)N1 CS19500 [0,0,0,1,0,0|3,0,0]=4 37 B10R1.361 O=C(O)C1CCC1C(=O)O MC10189 [0,0,0,1,0,0|3,0,0]=4 38 B10R0.70 CC(C)=CC(CN)CC(=O)O MC428275 [0,0,0,0,0,1|3,0,0]=4 39 B7R0.15 CCC(CN)C(=O)O MC105840 [2,0,0,0,0,0|1,0,1]=4 40 B7R0.15 CCC(CN)C(=O)O MC105841 [2,0,0,0,0,0|1,0,1]=4 41 B7R0.15 CNC(CO)C(=O)O MC435500 [2,0,0,0,0,0|0,1,0]=3 42 B7R0.15 CNC(CO)C(=O)O MC437945 [2,0,0,0,0,0|0,1,0]=3 43 B7R0.6 C=C(C)CCC(=O)O CS16527 [2,0,0,0,0,0|2,0,0]=4 44 B7R0.6 CC(=O)CCC(=O)O CS18688 [2,0,0,0,0,0|1,0,0]=3 45 B7R0.6 CC(=O)NCC(=O)O CS19131 [2,0,0,0,0,0|0,0,0]=2 46 B9R0.33 CC(C)C(NC=O)C(=O)O MC437647 [1,1,0,0,0,0|1,0,0]=3 47 B9R0.11 CC(=O)OC(C)(C)C(=O)Cl CS21206 [1,1,0,0,0,0|2,0,0]=4 48 B9R0.11 CC(C)(CC(=O)O)C(=O)O CS19959 [1,1,0,0,0,0|2,0,0]=4 49 B9R0.23 C=C(NC(C)=O)C(=O)OC MC425406 [1,1,0,0,0,0|0,0,2]=4 50 B9R0.23 CNC(=O)C(C)NC(C)=O MC436016 [1,1,0,0,0,0|1,0,0]=3 51 B9R0.23 COC(=O)C(C)NC(C)=O MC436018 [1,1,0,0,0,0|0,0,0]=2 52 B9R0.23 COC(=O)C(C)NC(C)=O MC436019 [1,1,0,0,0,0|0,0,0]=2 53 B9R0.42 COC(=O)CC(N)C(=O)O CS13817 [1,1,0,0,0,0|2,0,0]=4 54 B9R0.42 COC(=O)CC(N)C(=O)O CS22944 [1,1,0,0,0,0|2,0,0]=4 55 B9R0.42 COC(=O)CC(N)C(=O)O MC436270 [1,1,0,0,0,0|2,0,0]=4 56 B9R0.79 CC(C(=O)O)C(N)C(=O)O MC20536 [1,1,0,0,0,0|2,0,0]=4 57 B9R0.54 CC(C)C(C(=O)O)C(=O)O CS22798 [0,1,0,0,1,0|2,0,0]=4 58 B11R0.32 CC(=O)NC(CC(=O)O)C(=O)O MC436030 [0,1,0,0,0,1|0,1,1]=4 59 B11R0.32 CC(=O)NC(CC(=O)O)C(N)=O MC436031 [0,1,0,0,0,1|0,1,1]=4 60 B11R0.115 CCC(C)C(NC(C)=O)C(=O)O MC436064 [0,2,0,0,0,0|1,0,0]=3 61 B11R0.115 CCC(C)C(NC(C)=O)C(N)=O MC436066 [0,2,0,0,0,0|2,0,0]=4 62 B11R0.115 CNC(=O)C(NC(C)=O)C(C)C MC436131 [0,2,0,0,0,0|2,0,0]=4 63 B11R0.115 COC(=O)C(NC(C)=O)C(C)C MC436133 [0,2,0,0,0,0|1,0,0]=3 64 B11R0.115 COC(=O)C(NC(C)=O)C(C)O MC436112 [0,2,0,0,0,0|0,1,0]=3 65 B11R0.160 CC(=O)NC(CCCN)C(=O)O MC436090 [0,2,0,0,0,0|1,0,0]=3 66 B11R0.160 CSCCC(NC(C)=O)C(=O)O CS19245 [0,2,0,0,0,0|0,0,0]=2 67 B11R0.160 CSCCC(NC(C)=O)C(=O)O MC436083 [0,2,0,0,0,0|0,0,0]=2 68 B11R0.160 CSCCC(NC(C)=O)C(=O)O MC439012 [0,2,0,0,0,0|0,0,0]=2 69 B11R0.160 CSCCC(NC(C)=O)C(N)=O MC436085 [0,2,0,0,0,0|1,0,0]=3 70 B11R0.108 CC(C)C(NC(=O)CN)C(=O)O MC439235 [0,2,0,0,0,0|1,0,0]=3 71 B11R0.108 COC(=O)NC(C(=O)O)C(C)C MC425818 [0,2,0,0,0,0|1,0,0]=3 72 B11R0.56 CCOC(=O)C(CS)NC(C)=O MC103053 [0,2,0,0,0,0|0,0,0]=2 73 B9R1.6 O=C(O)C1CCCCN1 CS13937 [1,0,0,1,0,0|1,0,1]=4 74 B9R1.6 O=C(O)C1CCCCN1 CS18416 [1,0,0,1,0,0|1,0,1]=4 75 B9R1.6 O=C(O)C1CCCCN1 CS18418 [1,0,0,1,0,0|1,0,1]=4 76 B9R1.6 O=C(O)C1CCCCN1 CS18433 [1,0,0,1,0,0|1,0,1]=4 77 B9R1.6 O=C(O)C1CCCSC1 MC113062 [1,0,0,1,0,0|1,0,1]=4 78 B9R1.6 O=C(O)C1CNCCN1 CS16953 [1,0,0,1,0,0|1,0,1]=4 79 B9R1.6 O=C(O)C1CNCCN1 CS17152 [1,0,0,1,0,0|1,0,1]=4 80 B9R1.6 O=C(O)C1CNCCN1 CS22631 [1,0,0,1,0,0|1,0,1]=4 81 B9R1.6 O=C(O)C1CNCCN1 CS22824 [1,0,0,1,0,0|1,0,1]=4 82 B9R1.6 O=C(O)C1COCCN1 CS16814 [1,0,0,1,0,0|0,1,1]=4 83 B9R1.6 O=C(O)C1COCCN1 CS17811 [1,0,0,1,0,0|0,1,1]=4 84 B9R1.6 O=C(O)C1CSCCN1 CS19640 [1,0,0,1,0,0|0,0,1]=3 85 B9R1.35 O=C1CCC(C(=O)O)C1 CS19439 [1,0,0,1,0,0|2,0,0]=4 86 B9R1.35 O=C1CCC(C(=O)O)C1 MC105133 [1,0,0,1,0,0|2,0,0]=4 87 B9R1.35 O=C1CCC(C(=O)O)C1 MC105627 [1,0,0,1,0,0|2,0,0]=4 88 B9R1.35 O=C1CCC(C(=O)O)N1 CS22212 [1,0,0,1,0,0|1,0,0]=3 89 B9R1.35 O=C1CCC(C(=O)O)N1 MC438135 [1,0,0,1,0,0|1,0,0]=3 90 B9R1.35 O=C1CCC(C(=O)O)S1 MC103888 [1,0,0,1,0,0|2,0,0]=4 91 B9R1.35 O=C1NC(C(=O)O)CS1 MC438059 [1,0,0,1,0,0|0,0,0]=2 92 B9R1.41 O=C(O)C1NCCC1O MC105345 [1,0,0,1,0,0|0,1,1]=4 93 B9R1.41 O=C(O)C1NCCC1O MC105346 [1,0,0,1,0,0|0,1,1]=4 94 B9R1.41 O=C(O)C1NCCC1O MC105412 [1,0,0,1,0,0|0,1,1]=4 95 B9R1.2 O=C1COCC(CO)N1 CS17255 [1,0,0,1,0,0|0,1,1]=4 96 B9R1.112 CC(NC1CC1)C(=O)O MC436876 [1,0,0,1,0,0|1,0,1]=4 97 B9R1.152 C=C1CC(C)(C(=O)O)C1 MC105172 [1,0,0,1,0,0|2,0,0]=4 98 B9R1.161 O=C(O)C1CC1C(=O)O MC33398 [1,0,0,1,0,0|2,0,0]=4 99 B9R1.168 CC(=O)C1(C(C)=O)CC1 MC41666 [0,0,0,1,1,0|2,0,0]=4 100 B9R1.168 O=C(O)C1(C(=O)O)CC1 CS18036 [0,0,0,1,1,0|2,0,0]=4 101 B11R1.74 O=C1CC(=O)OC(C(=O)O)C1 MC444303 [0,1,0,1,0,0|1,1,0]=4 102 B11R1.74 O=C1CC(C(=O)O)NC(=O)N1 CS11545 [0,1,0,1,0,0|1,1,0]=4 103 B11R1.178 CC(=O)N1CCCC1C(=O)O MC436104 [0,1,0,1,0,0|1,0,0]=3 104 B11R1.178 CC(=O)N1CCCC1C(=O)O MC436105 [0,1,0,1,0,0|1,0,0]=3 105 B11R1.178 CC(=O)N1CCCC1C(=O)O MC436106 [0,1,0,1,0,0|1,0,0]=3 106 B11R1.178 CC(=O)N1CCCC1C(N)=O MC436107 [0,1,0,1,0,0|2,0,0]=4 107 B11R1.21 CN1CCC(C(=O)O)CC1=O MC444118 [0,1,0,1,0,0|2,0,0]=4 108 B11R1.870 COC(=O)C1CCC1C(=O)O MC103777 [0,1,0,1,0,0|2,0,0]=4 109 B11R1.23 COC(=O)C1CNCC(=O)N1 CS17830 [0,1,0,1,0,0|1,0,0]=3 110 B9R0.7 CC(=O)OCC(N)C(=O)O MC428251 [1,0,0,0,0,1|2,0,0]=4 111 B9R0.7 CC(=O)OCC(N)C(=O)O MC438163 [1,0,0,0,0,1|2,0,0]=4 112 B9R0.7 NC(=O)NCC(N)C(=O)O MC436167 [1,0,0,0,0,1|2,0,0]=4 113 B11R0.143 CC(=O)NCC(CCl)OC(C)=O MC427219 [0,0,0,0,0,2|2,0,0]=4