0 B8R0.23 CC(C)CC(=O)C(C)C T70480 [0,0,0,0,0,0|1,0,1]=2 1 B8R0.23 CC(C)O[C@@H](C)C(=O)O AT22894 [0,0,0,0,0,0|3,0,1]=4 2 B8R0.23 CN(C)C[C@H](N)C(=O)O 51291 [0,0,0,0,0,0|3,0,1]=4 3 B8R0.23 CN(C)C[C@H](N)C(=O)O D75181 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.2 C=CC(=O)C=C(C)C F12626 [1,0,0,0,0,0|0,0,3]=4 5 B7R0.2 CC(C)CC(=O)CN F50535 [1,0,0,0,0,0|1,0,1]=3 6 B7R0.2 CN(C)\C=C(/Br)C=O AT21684 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.2 COC(=O)CN(C)C F21349 [1,0,0,0,0,0|2,0,0]=3 8 B7R0.2 COC(=O)C[C@H](C)N N13255 [1,0,0,0,0,0|2,0,0]=3 9 B7R0.2 C\C(C=O)=C\N(C)C F13117 [1,0,0,0,0,0|2,0,1]=4 10 B7R0.5 CC(=O)[C@@H](C)CCBr AC2947 [1,0,0,0,0,0|2,0,1]=4 11 B7R0.5 CCCC(=O)C(N)=O AC9508 [1,0,0,0,0,0|1,0,0]=2 12 B7R0.5 CCC[C@H](O)C(N)=O AC9726 [1,0,0,0,0,0|1,0,2]=4 13 B7R0.5 CN(C)C(=O)CCCl F53638 [1,0,0,0,0,0|3,0,0]=4 14 B7R0.5 CN(C)C(=O)CCN P17578 [1,0,0,0,0,0|3,0,0]=4 15 B7R0.6 CC(=O)NN=C(C)C C12737 [1,0,0,0,0,0|2,0,1]=4 16 B7R0.6 CC(C)CC[C@H](C)N C11213 [1,0,0,0,0,0|1,0,2]=4 17 B7R0.6 CC(C)\C=C\[N+](=O)[O-] 72146 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.6 C[S+](C)CCC(=O)[O-] F16477 [1,0,0,0,0,0|2,0,1]=4 19 B9R0.11 CC(C)C[C@](C)(N)C(=O)O FD21917 [0,1,0,0,0,0|2,0,1]=4 20 B9R0.11 CC(C)C[C@](C)(O)C(=O)O C15677 [0,1,0,0,0,0|1,0,2]=4 21 B9R0.23 CCC(=O)[C@@H](C)CN(C)C 12890 [0,1,0,0,0,0|2,0,1]=4 22 B9R0.23 COC(=O)[C@@H](C)CN(C)C C80074 [0,1,0,0,0,0|2,0,1]=4 23 B9R0.23 COC(=O)[C@@H](N)CN(C)C AT25503 [0,1,0,0,0,0|2,0,1]=4 24 B9R0.39 CC(C)C[C@@H](CN)C(=O)O 28116 [0,1,0,0,0,0|2,0,1]=4 25 B9R0.39 CN[C@@H](CC(C)C)C(=O)O AT23631 [0,1,0,0,0,0|2,0,1]=4 26 B9R0.57 C[C@H](O)C(=O)OC(C)(C)C AT12813 [0,1,0,0,0,0|1,0,2]=4 27 B9R1.35 CC(=O)N1CC[C@H](N)C1 C72166 [0,0,0,1,0,0|3,0,0]=4 28 B9R1.36 C[C@H]1CC(C)(C)NC1=O AT26047 [0,0,0,1,0,0|2,0,1]=4 29 B9R1.38 C[C@@H]1CC(=O)C(C)(C)C1 T72217 [0,0,0,1,0,0|1,0,1]=3 30 B9R1.69 CN1CC[C@H](N)CC1=O P10312 [0,0,0,1,0,0|3,0,0]=4 31 B9R1.69 C[C@H]1CN(C)C(=O)CN1 F19683 [0,0,0,1,0,0|3,0,0]=4 32 B9R1.69 C[C@H]1CN(C)C(=O)CN1 P10819 [0,0,0,1,0,0|3,0,0]=4 33 B9R1.153 CC1(C)NC(=O)C1(C)C AT19039 [0,0,0,1,0,0|2,0,1]=4 34 B9R1.169 CC1(C)C[C@@]1(Br)C(=O)O AT12983 [0,0,0,1,0,0|2,0,1]=4 35 B9R1.169 CC1(C)C[C@@]1(F)C(=O)O AT12982 [0,0,0,1,0,0|2,0,1]=4 36 B9R1.169 CC1(C)C[C@]1(C)C(=O)O AT12979 [0,0,0,1,0,0|2,0,1]=4 37 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,0,0,0,1,0|1,0,0]=2 38 B7R0.16 CC(C)=C(Cl)C(=O)O A50965 [0,0,0,0,1,0|2,0,1]=4 39 B7R0.16 CC(C)[C@H](F)C(=O)O AT16244 [0,0,0,0,1,0|2,0,1]=4 40 B9R0.7 CC(C)COC(=O)C(=O)Cl S11943 [0,0,0,0,0,1|1,0,0]=2 41 B9R0.7 CC(C)COC(=O)[C@H](C)N F52315 [0,0,0,0,0,1|1,0,1]=3 42 B9R0.7 CC(C)COC(=O)[C@H](C)N F52321 [0,0,0,0,0,1|1,0,1]=3 43 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52003 [0,0,0,0,0,1|2,0,1]=4 44 B6R0.1 CCNC(=O)OC C16084 [2,0,0,0,0,0|2,0,0]=4 45 B6R0.1 COCC(=O)OC F53343 [2,0,0,0,0,0|2,0,0]=4 46 B6R0.2 CC(C)C[C@H](C)N 90224 [2,0,0,0,0,0|1,0,1]=4 47 B6R0.4 CCONC(C)=O AT24904 [2,0,0,0,0,0|2,0,0]=4 48 B6R0.4 COCOC(C)=O D72003 [2,0,0,0,0,0|2,0,0]=4 49 B6R0.3 C=C(CC)C(=O)O 81925 [2,0,0,0,0,0|2,0,0]=4 50 B6R0.3 CCC(=O)C(N)=S 94003 [2,0,0,0,0,0|1,1,0]=4 51 B8R0.5 CC(C)OC(=O)CCS FD10479 [1,1,0,0,0,0|1,0,1]=4 52 B8R0.5 CC(C)OC(=O)OCI D73860 [1,1,0,0,0,0|2,0,0]=4 53 B8R0.5 CCCC(=O)CC(C)C T72726 [1,1,0,0,0,0|0,0,1]=3 54 B8R0.5 CCOC(=O)C[C@H](C)N H11544 [1,1,0,0,0,0|1,0,1]=4 55 B8R0.5 CCOC(=O)C[S+](C)C AT26589 [1,1,0,0,0,0|1,0,1]=4 56 B8R0.19 CC[C@H](N)CC(=O)OC F16995 [1,1,0,0,0,0|2,0,0]=4 57 B8R0.19 CC[C@H](O)CC(=O)OC C15994 [1,1,0,0,0,0|2,0,0]=4 58 B8R0.24 COC(=O)CC(C)(C)N C77552 [1,1,0,0,0,0|1,0,0]=3 59 B8R0.3 C=C(CC)C(=O)OCC 97591 [1,1,0,0,0,0|2,0,0]=4 60 B8R0.3 C=C(CCl)C(=O)OCC T70430 [1,1,0,0,0,0|2,0,0]=4 61 B8R0.3 CCC[C@H](N)C(=O)OC F20626 [1,1,0,0,0,0|1,0,1]=4 62 B8R0.3 CCOC(=O)\C(Cl)=N\C AC2255 [1,1,0,0,0,0|2,0,0]=4 63 B8R0.8 C=C(C)C(=O)OCCBr T70933 [1,1,0,0,0,0|2,0,0]=4 64 B8R0.8 CC(=O)N(C)CCCN C78500 [1,1,0,0,0,0|2,0,0]=4 65 B8R0.8 CCCCC(=O)[C@H](C)N D78735 [1,1,0,0,0,0|1,0,1]=4 66 B8R0.9 CC(=O)OC[C@@H](O)CO A10893 [1,1,0,0,0,0|2,0,0]=4 67 B8R0.9 CC(C)CNC(=O)CN F21149 [1,1,0,0,0,0|1,0,0]=3 68 B8R0.9 COC(=O)\C=C\C(C)C AC9583 [1,1,0,0,0,0|0,0,1]=3 69 B8R0.29 CC(=O)CSC(C)(C)C F17486 [1,1,0,0,0,0|1,0,1]=4 70 B10R0.31 CC(C)(C)OC(=O)CC(=O)[O-] D72690 [0,1,0,0,0,1|2,0,0]=4 71 B10R0.44 CC[C@H](C)C\C(C)=C\C(=O)O C15343 [0,1,0,0,0,1|2,0,0]=4 72 B10R0.32 CCOC(=O)C(=O)CC(C)C 25233 [0,2,0,0,0,0|0,0,0]=2 73 B10R0.37 COC(=O)C(=O)OC(C)(C)C S10647 [0,2,0,0,0,0|1,0,0]=3 74 B8R1.4 CN1CCC=C(Br)C1 S11379 [1,0,0,1,0,0|2,0,0]=4 75 B8R1.4 CN1CCCC(=O)C1 C14007 [1,0,0,1,0,0|1,0,1]=4 76 B8R1.4 C[C@H]1CC(=O)C=CO1 F50263 [1,0,0,1,0,0|1,0,1]=4 77 B8R1.4 C[C@H]1CC(=O)CCN1 W10112 [1,0,0,1,0,0|1,0,1]=4 78 B8R1.4 C[C@H]1CCCC(=O)C1 90784 [1,0,0,1,0,0|0,0,1]=3 79 B8R1.4 C[C@H]1CCCC(=O)N1 90463 [1,0,0,1,0,0|1,0,1]=4 80 B8R1.4 O=C1CCC[C@H](O)C1 P16037 [1,0,0,1,0,0|1,0,1]=4 81 B8R1.4 O=C1C[C@@H](F)CCN1 P19310 [1,0,0,1,0,0|2,0,0]=4 82 B8R1.18 CN1C[C@@H](I)CC1=O D79270 [1,0,0,1,0,0|2,0,0]=4 83 B8R1.18 CN1C[C@@H](N)CC1=O AT19106 [1,0,0,1,0,0|2,0,0]=4 84 B8R1.18 C[C@H]1CC(=O)N(C)C1 F18257 [1,0,0,1,0,0|1,0,0]=3 85 B8R1.51 CC1(C)CC(=O)CO1 P20320 [1,0,0,1,0,0|0,0,2]=4 86 B8R1.51 CC1(C)CC(=O)CS1 31047 [1,0,0,1,0,0|0,1,1]=4 87 B8R1.5 C=C1CCCNC1=O D80229 [1,0,0,1,0,0|2,0,0]=4 88 B8R1.5 CN1CCCCC1=O C16744 [1,0,0,1,0,0|2,0,0]=4 89 B8R1.5 O=C1CCCC=C1I 62778 [1,0,0,1,0,0|1,0,1]=4 90 B8R1.5 O=C1NCCNC1=O AT12017 [1,0,0,1,0,0|2,0,0]=4 91 B8R1.7 CC(=O)C1=NCCC1 H10253 [1,0,0,1,0,0|1,0,0]=3 92 B8R1.7 CC(=O)[C@@H]1CCCN1 F13089 [1,0,0,1,0,0|1,0,1]=4 93 B8R1.7 CC(=O)[C@@H]1CCCO1 74204 [1,0,0,1,0,0|0,0,2]=4 94 B8R1.3 C[C@H]1CNC(=O)CO1 AT13719 [1,0,0,1,0,0|2,0,0]=4 95 B8R1.3 C[C@H]1CNC(=O)CO1 AT13722 [1,0,0,1,0,0|2,0,0]=4 96 B8R1.3 N[C@H]1CCC(=O)NC1 70845 [1,0,0,1,0,0|2,0,0]=4 97 B8R1.3 O=C1CCC(Br)CC1 C77503 [1,0,0,1,0,0|1,0,1]=4 98 B8R1.35 O=C(Cl)OCC1CC1 C77515 [1,0,0,1,0,0|2,0,0]=4 99 B8R1.50 CC1CCC(C)C1=O F12414 [0,0,0,1,1,0|1,0,1]=4 100 B10R1.147 CC1=CC(C)(C)CCC1=O 90811 [0,0,0,1,0,1|1,0,0]=3 101 B10R1.59 CC(C)[C@@H]1NC(=O)OC1=O AC6137 [0,0,0,1,0,1|1,0,0]=3 102 B10R1.272 CC1(C)CC(=O)CC1(C)C AC6357 [0,0,0,1,0,1|1,0,1]=4 103 B10R1.329 CC1(C)CC(=O)NC(=O)N1 F17286 [0,0,0,1,0,1|1,0,0]=3 104 B10R1.33 CC1(C)CC(Cl)=C(C=O)C1 AC9522 [0,1,0,1,0,0|1,0,0]=3 105 B10R1.413 COC(=O)C1=CC(C)(C)C1 P12476 [0,1,0,1,0,0|1,0,0]=3 106 B10R1.30 C[C@H]1CCC(Cl)=C(C#N)C1 57550 [0,1,0,1,0,0|2,0,0]=4 107 B10R1.30 C[C@H]1CCC(Cl)=C(C=O)C1 AC9741 [0,1,0,1,0,0|1,0,0]=3 108 B10R1.31 CC(=O)N1CC[C@H](CO)C1 P19907 [0,1,0,1,0,0|2,0,0]=4 109 B10R1.176 CN1CC[C@H](CN)CC1=O P12007 [0,1,0,1,0,0|2,0,0]=4 110 B10R1.204 CN(C)C(=O)C[C@H]1CCN1 F50260 [0,1,0,1,0,0|2,0,0]=4 111 B10R1.373 CC(C)(C)CC(=O)C1CC1 F30716 [0,1,0,1,0,0|1,0,1]=4 112 B10R2.178 O=C1CCC2CCC1C2 AT22812 [0,0,0,2,0,0|1,0,1]=4 113 B8R0.28 C=C(C)CCCC(C)C T70747 [1,0,0,0,0,1|1,0,1]=4 114 B8R0.28 CC(=O)CCCN(C)C AC6136 [1,0,0,0,0,1|1,0,1]=4 115 B8R0.28 CC(C)CCOC(=O)Cl AC2336 [1,0,0,0,0,1|1,0,1]=4 116 B8R0.28 CC(C)C\C=C\C(=O)O 81164 [1,0,0,0,0,1|1,0,0]=3 117 B8R0.28 CC(C)C\C=C\C(N)=O 81121 [1,0,0,0,0,1|1,0,0]=3 118 B8R0.28 CN(C)C\C=C\C(N)=O D73436 [1,0,0,0,0,1|2,0,0]=4