0 B9R0.39 CC(=O)NC(CO)C(=O)O PI-33265 [0,0,0,0,0,0|0,1,0]=1 1 B9R0.39 CCC(C(=O)O)NC(=O)C PI-42198 [0,0,0,0,0,0|1,0,0]=1 2 B9R0.39 CCC(C(=O)O)NC(=O)C PI-42199 [0,0,0,0,0,0|1,0,0]=1 3 B9R0.39 CNC(CC(=O)O)C(=O)O PI-35775 [0,0,0,0,0,0|4,0,0]=4 4 B9R0.39 CN[C@@H](C(=O)O)CC(=O)O PI-27816 [0,0,0,0,0,0|4,0,0]=4 5 B9R0.39 OCC(NC(=O)C)C(=O)O PI-29994 [0,0,0,0,0,0|0,1,0]=1 6 B9R0.39 SC[C@@H](C(=O)O)NC(=O)C PI-33258 [0,0,0,0,0,0|0,0,0]=0 7 B9R0.39 SC[C@H](C(O)=O)NC(C)=O PI-36855 [0,0,0,0,0,0|0,0,0]=0 8 B8R0.15 CCCC(CC)C(=O)O PI-50173 [1,0,0,0,0,0|2,0,1]=4 9 B8R0.23 C(C(C(=O)O)Cl)C(=O)O PI-28489 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.23 C(C(C(=O)O)Cl)C(=O)O PI-28518 [1,0,0,0,0,0|3,0,0]=4 11 B8R0.23 CC(=O)NC(=C)C(=O)O PI-26724 [1,0,0,0,0,0|0,0,2]=3 12 B8R0.23 CC(C(=O)C)OC(=O)C PI-26680 [1,0,0,0,0,0|2,0,0]=3 13 B8R0.23 CC(NC(C)=O)C(O)=O PI-26061 [1,0,0,0,0,0|0,0,0]=1 14 B8R0.23 C[C@@H](CC(=O)O)C(=O)O PI-48298 [1,0,0,0,0,0|2,0,0]=3 15 B8R0.23 O=C(O)[C@H](N)CC(O)=O PI-13091 [1,0,0,0,0,0|3,0,0]=4 16 B8R0.23 OC(=O)CC(C(=O)O)C PI-25606 [1,0,0,0,0,0|2,0,0]=3 17 B8R0.23 [C@H](N)(CS(C)=O)C(O)=O PI-42226 [1,0,0,0,0,0|3,0,0]=4 18 B10R0.54 CC(=O)NC(CCl)C(=O)OC PI-10079 [0,1,0,0,0,0|1,0,0]=2 19 B10R0.54 CC(=O)NC(CO)C(=O)OC PI-33266 [0,1,0,0,0,0|0,1,0]=2 20 B10R0.162 CC(C(C(=O)O)NC(=O)C)O PI-27251 [0,1,0,0,0,0|0,1,0]=2 21 B10R0.162 CC(C)C(C(=O)O)NC(=O)C PI-24682 [0,1,0,0,0,0|1,0,0]=2 22 B10R0.162 [C@@H](NC(C)=O)(C(C)C)C(O)=O PI-42197 [0,1,0,0,0,0|1,0,0]=2 23 B10R1.64 CC(=O)NC1CCSC1=O PI-12538 [0,0,0,1,0,0|1,1,0]=3 24 B10R1.113 C1CC(NC(=O)C1)C(=O)O PI-25461 [0,0,0,1,0,0|1,0,0]=2 25 B10R1.113 O=C1CCCC(N1)C(=O)O PI-25511 [0,0,0,1,0,0|1,0,0]=2 26 B10R1.113 OC(=O)[C@@H]1CCNC(=N1)C PI-38939 [0,0,0,1,0,0|2,0,1]=4 27 B10R1.361 C1C[C@H]([C@@H]1C(=O)O)C(=O)O PI-48856 [0,0,0,1,0,0|3,0,0]=4 28 B10R1.361 O=C([C@H]1[C@@H](C(O)=O)CC1)O PI-41496 [0,0,0,1,0,0|3,0,0]=4 29 B10R1.442 O=C(C1(OC(C)=O)CC1)O PI-41292 [0,0,0,1,0,0|2,0,0]=3 30 B8R0.18 CCC(C(=O)C)C(=O)C PI-40751 [0,0,0,0,1,0|2,0,0]=3 31 B8R0.18 CCC(C(=O)O)C(=O)O PI-29740 [0,0,0,0,1,0|2,0,0]=3 32 B7R0.5 CC(C(=O)O)NC=O PI-33235 [2,0,0,0,0,0|0,0,0]=2 33 B7R0.15 CNC(CO)C(=O)O PI-43688 [2,0,0,0,0,0|0,1,0]=3 34 B7R0.6 CC(=O)C=CC(=O)O PI-29616 [2,0,0,0,0,0|1,0,1]=4 35 B7R0.6 CC(=O)CCC(=O)C PI-48500 [2,0,0,0,0,0|2,0,0]=4 36 B7R0.6 CC(=O)NCC(=O)C PI-36400 [2,0,0,0,0,0|1,0,0]=3 37 B7R0.6 CC(=O)NCC(=O)O PI-33247 [2,0,0,0,0,0|0,0,0]=2 38 B7R0.6 CC(=O)NNC(=O)C PI-30465 [2,0,0,0,0,0|2,0,0]=4 39 B7R0.6 CC(=O)OCC(=O)Cl PI-13657 [2,0,0,0,0,0|2,0,0]=4 40 B7R0.6 CC(=O)OCC(=O)O PI-26120 [2,0,0,0,0,0|1,0,0]=3 41 B9R0.33 CC(C)C(C(=O)O)NC=O PI-33236 [1,1,0,0,0,0|1,0,0]=3 42 B9R0.11 CC(=O)OC(C)(C)C(=O)Br PI-13003 [1,1,0,0,0,0|2,0,0]=4 43 B9R0.11 CC(=O)OC(C)(C)C(=O)Cl PI-13004 [1,1,0,0,0,0|2,0,0]=4 44 B9R0.23 CC(C(=O)OC)NC(=O)C PI-26364 [1,1,0,0,0,0|0,0,0]=2 45 B9R0.42 COC(=O)CC(C(=O)O)N PI-48757 [1,1,0,0,0,0|2,0,0]=4 46 B9R0.42 COC(=O)C[C@@H](C(=O)O)N PI-13089 [1,1,0,0,0,0|2,0,0]=4 47 B9R0.79 C(C(C(=O)O)S)(C(=O)O)S PI-13449 [1,1,0,0,0,0|2,0,0]=4 48 B9R0.54 CC(C)C(C(=O)O)C(=O)O PI-19752 [0,1,0,0,1,0|2,0,0]=4 49 B11R0.32 CC(=O)NC(CC(=O)O)C(=O)O PI-26998 [0,1,0,0,0,1|0,1,1]=4 50 B11R0.115 CC(C(C(=O)OC)NC(=O)C)O PI-27392 [0,2,0,0,0,0|0,1,0]=3 51 B11R0.115 CC(C)C(C(=O)OC)NC(=O)C PI-33251 [0,2,0,0,0,0|1,0,0]=3 52 B11R0.115 CC[C@H](C)[C@H](NC(=O)C)C(=O)O PI-33254 [0,2,0,0,0,0|1,0,0]=3 53 B11R0.160 CC(=O)NC(CCSC)C(=O)O PI-14254 [0,2,0,0,0,0|0,0,0]=2 54 B11R0.160 CC(=O)NC(CCSC)C(=O)O PI-25048 [0,2,0,0,0,0|0,0,0]=2 55 B11R0.160 CCCCC(C(=O)O)NC(=O)C PI-26897 [0,2,0,0,0,0|1,0,0]=3 56 B11R0.160 CSCC[C@@H](C(=O)O)NC(=O)C PI-10057 [0,2,0,0,0,0|0,0,0]=2 57 B11R0.108 CC(C(C(=O)O)NC(=O)CN)O PI-27415 [0,2,0,0,0,0|0,1,0]=3 58 B11R0.108 CC(C(C(=O)O)NC(=O)CN)O PI-27864 [0,2,0,0,0,0|0,1,0]=3 59 B11R0.108 CC(C(C(=O)O)NC(=O)CN)O PI-27882 [0,2,0,0,0,0|0,1,0]=3 60 B11R0.108 CC(C)C(C(=O)O)NC(=O)CN PI-18290 [0,2,0,0,0,0|1,0,0]=3 61 B11R0.108 CC(C)C(C(=O)O)NC(=O)OC PI-42200 [0,2,0,0,0,0|1,0,0]=3 62 B11R0.108 CC(C)[C@@H](NC(OC)=O)C(O)=O PI-42136 [0,2,0,0,0,0|1,0,0]=3 63 B11R0.56 CCOC(=O)C(C#N)NC(=O)C PI-18584 [0,2,0,0,0,0|1,0,1]=4 64 B9R1.6 C1CCNC(C1)C(=O)O PI-16483 [1,0,0,1,0,0|1,0,1]=4 65 B9R1.6 C1CSCC(N1)C(=O)O PI-17982 [1,0,0,1,0,0|0,0,1]=3 66 B9R1.6 OC(=O)C1CCCCN1 PI-16286 [1,0,0,1,0,0|1,0,1]=4 67 B9R1.6 OC(=O)C1CNCCN1 PI-15698 [1,0,0,1,0,0|1,0,1]=4 68 B9R1.6 OC(=O)C1NCCNC1 PI-10270 [1,0,0,1,0,0|1,0,1]=4 69 B9R1.6 OC(=O)[C@@H]1CCCCN1 PI-10137 [1,0,0,1,0,0|1,0,1]=4 70 B9R1.6 OC(=O)[C@@H]1CNCCN1 PI-10140 [1,0,0,1,0,0|1,0,1]=4 71 B9R1.6 OC(=O)[C@@H]1CSCCN1 PI-36417 [1,0,0,1,0,0|0,0,1]=3 72 B9R1.6 OC(=O)[C@@H]1NCCNC1 PI-10335 [1,0,0,1,0,0|1,0,1]=4 73 B9R1.6 OC(=O)[C@H]1CCCCN1 PI-10136 [1,0,0,1,0,0|1,0,1]=4 74 B9R1.6 OC(=O)[C@H]1CNCCN1 PI-10164 [1,0,0,1,0,0|1,0,1]=4 75 B9R1.6 OC(=O)[C@H]1NCCNC1 PI-18225 [1,0,0,1,0,0|1,0,1]=4 76 B9R1.22 CCC1C(=O)NC(=O)N1 PI-25192 [1,0,0,1,0,0|2,0,0]=4 77 B9R1.35 C1C(N=C(S1)N)C(=O)O PI-12060 [1,0,0,1,0,0|1,0,1]=4 78 B9R1.35 C1C(NC(=O)S1)C(=O)O PI-47157 [1,0,0,1,0,0|0,0,0]=2 79 B9R1.35 C1CC(=O)NC1C(=O)O PI-10056 [1,0,0,1,0,0|1,0,0]=3 80 B9R1.35 O=C1CCC(C1)C(=O)O PI-34867 [1,0,0,1,0,0|2,0,0]=4 81 B9R1.35 O=C1CC[C@H](N1)C(=O)O PI-33313 [1,0,0,1,0,0|1,0,0]=3 82 B9R1.35 O=C1CC[C@H](O1)C(=O)O PI-39065 [1,0,0,1,0,0|2,0,0]=4 83 B9R1.27 CCC1C(=O)CCC1=O PI-16420 [0,0,0,1,1,0|2,0,0]=4 84 B9R1.168 C1CC1(C(=O)N)C(=O)O PI-23085 [0,0,0,1,1,0|2,0,0]=4 85 B9R1.168 C1CC1(C(=O)O)C(=O)O PI-13288 [0,0,0,1,1,0|2,0,0]=4 86 B11R1.74 C1C(CC(=O)CC1=O)C(=O)O PI-49406 [0,1,0,1,0,0|1,1,0]=4 87 B11R1.74 O=C1NC(=O)N[C@@H](C1)C(=O)O PI-39218 [0,1,0,1,0,0|1,1,0]=4 88 B11R1.178 CC(=O)N1CCCC1C(=O)N PI-27229 [0,1,0,1,0,0|2,0,0]=4 89 B11R1.178 CC(=O)N1CCCC1C(=O)O PI-14252 [0,1,0,1,0,0|1,0,0]=3 90 B11R1.178 CC(=O)N1CSCC1C(=O)O PI-10788 [0,1,0,1,0,0|0,0,0]=2 91 B11R1.178 O=C(C1N(C(C)=O)CCC1)O PI-29050 [0,1,0,1,0,0|1,0,0]=3 92 B11R1.167 O=C1CNC(=O)[C@@H](N1)C(C)C PI-19190 [0,1,0,1,0,0|2,0,0]=4 93 B11R1.167 O=C1[C@H](C(C)C)NC(CN1)=O PI-41537 [0,1,0,1,0,0|2,0,0]=4 94 B11R1.228 O=C(NC1CCSC1=O)CCl PI-38599 [0,1,0,1,0,0|1,1,0]=4 95 B7R0.16 CC(C(C)N)C(=O)O PI-35160 [1,0,0,0,1,0|1,0,1]=4 96 B7R0.16 CC(C(C)N)C(=O)O PI-35161 [1,0,0,0,1,0|1,0,1]=4 97 B9R0.7 CC(=O)SC[C@@H](C(=O)O)C PI-32348 [1,0,0,0,0,1|1,0,0]=3 98 B9R0.7 CC(C(=O)O)ON=C(C)C PI-19653 [1,0,0,0,0,1|1,0,1]=4 99 B9R0.7 NC(=O)NC[C@H](N)C(=O)O PI-27194 [1,0,0,0,0,1|2,0,0]=4 100 B9R0.53 CC(CC(=O)O)CC(=O)O PI-39477 [1,0,0,0,0,1|2,0,0]=4 101 B11R0.143 CC(=O)NCC(CBr)OC(=O)C PI-33761 [0,0,0,0,0,2|2,0,0]=4 102 B11R0.143 ClC[C@@H](OC(=O)C)CNC(=O)C PI-37436 [0,0,0,0,0,2|2,0,0]=4