0 B7R0.3 C#CCCC(=O)OC AT21755 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.3 C=CCCC(=O)OC AT23749 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.3 CCC(=O)OCCO A11774 [0,0,0,0,0,0|1,1,1]=3 3 B7R0.3 CNCCC(=O)OC AB11809 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.3 COC(=O)CCCI F19766 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.1 C=C=CC(=O)OC F20885 [1,0,0,0,0,0|1,0,2]=4 6 B6R0.1 C=CC[C@H](N)CO F16846 [1,0,0,0,0,0|2,0,1]=4 7 B6R0.1 CCNC(=O)CO 79517 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.1 CNC(=O)CCN C75423 [1,0,0,0,0,0|2,0,1]=4 9 B6R0.1 CNC(=O)CCO AC6610 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.1 CNC(=O)CCS A11187 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.1 COC(=O)OCCl R10013 [1,0,0,0,0,0|2,1,0]=4 12 B6R0.1 COC(=O)\C=C\I C10406 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.4 C#CCNC(C)=O 78861 [1,0,0,0,0,0|1,0,2]=4 14 B6R0.4 C=CCCC(=O)Cl F16765 [1,0,0,0,0,0|2,0,0]=3 15 B6R0.4 CC(=O)CCC=O P17049 [1,0,0,0,0,0|2,0,0]=3 16 B6R0.4 CC(=O)CCCBr 25631 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.4 CC(=O)OCCN W11955 [1,0,0,0,0,0|1,1,1]=4 18 B6R0.6 C=CCNCCO W12833 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.6 CC\C=C/CCI 98107 [1,0,0,0,0,0|2,0,1]=4 20 B8R0.1 C#CCCC(=O)CCO N11427 [0,1,0,0,0,0|1,0,2]=4 21 B8R0.1 C#CCNC(=O)COC AR3233 [0,1,0,0,0,0|1,0,2]=4 22 B8R0.1 CCCC(=O)OCCO D81566 [0,1,0,0,0,0|1,1,1]=4 23 B8R0.1 CCNC(=O)NCCN AR2426 [0,1,0,0,0,0|2,0,1]=4 24 B8R0.1 CCOC(=O)CCC#N 82565 [0,1,0,0,0,0|2,0,1]=4 25 B8R0.1 CCOC(=O)CCC=O AB9300 [0,1,0,0,0,0|2,0,0]=3 26 B8R0.1 CCOC(=O)CCCO C91677 [0,1,0,0,0,0|2,0,1]=4 27 B8R0.3 C=CC[C@H](N)C(=O)OC 50494 [0,1,0,0,0,0|2,0,0]=3 28 B8R0.3 C=CC[C@H](N)C(=O)OC 78270 [0,1,0,0,0,0|2,0,0]=3 29 B8R0.8 CCCCC(=O)[C@H](C)N C72970 [0,1,0,0,0,0|1,0,2]=4 30 B8R0.9 CCC(C)=CCC(=O)O C75612 [0,1,0,0,0,0|3,0,0]=4 31 B8R0.9 O=C(O)CCC(=O)CBr P19462 [0,1,0,0,0,0|3,0,0]=4 32 B8R1.1 C=C[C@@H]1CCC(=O)N1 N10616 [0,0,0,1,0,0|1,0,0]=2 33 B8R1.1 C=C[C@@H]1COC(=O)C1 88423 [0,0,0,1,0,0|2,0,0]=3 34 B8R1.1 N#C[C@H]1CCC(=O)C1 D96674 [0,0,0,1,0,0|2,0,1]=4 35 B8R1.1 NC[C@H]1CCC(=O)N1 D76501 [0,0,0,1,0,0|2,0,1]=4 36 B8R1.1 NC[C@H]1CCC(=O)N1 P10403 [0,0,0,1,0,0|2,0,1]=4 37 B8R1.1 NC[C@H]1CCC(=O)N1 P15844 [0,0,0,1,0,0|2,0,1]=4 38 B8R1.1 NC[C@H]1CCC(=O)N1 P18547 [0,0,0,1,0,0|2,0,1]=4 39 B8R1.1 NC[C@H]1CCC(=O)N1 P19760 [0,0,0,1,0,0|2,0,1]=4 40 B8R1.1 O=C1CC[C@H](CI)O1 AB22632 [0,0,0,1,0,0|1,1,1]=4 41 B8R1.1 O=C1CC[C@H](CO)C1 D79584 [0,0,0,1,0,0|2,0,1]=4 42 B8R1.1 O=C1CC[C@H](CO)O1 80970 [0,0,0,1,0,0|1,1,1]=4 43 B8R1.3 C[C@H]1CCC(=O)NC1 P11593 [0,0,0,1,0,0|1,0,2]=4 44 B8R1.3 N[C@H]1CCC(=O)NC1 37582 [0,0,0,1,0,0|2,0,1]=4 45 B8R1.3 N[C@H]1CCC(=O)NC1 D95207 [0,0,0,1,0,0|2,0,1]=4 46 B8R1.3 N[C@H]1CCC(=O)NC1 P10248 [0,0,0,1,0,0|2,0,1]=4 47 B8R1.3 O=C1CCC(=O)OC1 P20160 [0,0,0,1,0,0|1,1,0]=3 48 B8R1.3 O=C1CCC(F)CC1 23163 [0,0,0,1,0,0|2,0,1]=4 49 B8R1.3 O=C1CC[C@H](F)CN1 P20230 [0,0,0,1,0,0|2,0,1]=4 50 B8R1.3 O=C1CC[C@H](O)CN1 62219 [0,0,0,1,0,0|2,0,1]=4 51 B8R1.3 O=C1CC[C@H](O)CO1 F13840 [0,0,0,1,0,0|1,1,1]=4 52 B8R1.5 C[C@@H]1OCCNC1=O AC4099 [0,0,0,1,0,0|2,0,1]=4 53 B8R1.5 C[C@H]1CCCCC1=O D77719 [0,0,0,1,0,0|1,0,2]=4 54 B8R1.5 C[C@H]1CCCOC1=O AB4082 [0,0,0,1,0,0|0,1,2]=4 55 B8R1.5 C[C@H]1COCCC1=O 27832 [0,0,0,1,0,0|2,0,1]=4 56 B8R1.5 C[C@H]1CSCCC1=O 70869 [0,0,0,1,0,0|2,0,1]=4 57 B8R1.22 O=C1CCCCCN1 D94502 [0,0,0,1,0,0|1,0,2]=4 58 B8R1.22 O=C1CCCOCC1 P12770 [0,0,0,1,0,0|2,0,1]=4 59 B8R1.22 O=C1CCNCCN1 58405 [0,0,0,1,0,0|2,0,1]=4 60 B8R1.38 CCC(=O)C1COC1 D79147 [0,0,0,1,0,0|2,0,1]=4 61 B8R1.50 CC1=C(Br)COC1=O W19136 [0,0,0,1,0,0|1,1,1]=4 62 B8R1.50 CN1C(=O)CCC1=O D70368 [0,0,0,1,0,0|3,0,0]=4 63 B5R0.1 C=CC[C@H](C)O 71459 [2,0,0,0,0,0|0,0,2]=4 64 B5R0.1 C=CC[C@H](C)O A12634 [2,0,0,0,0,0|0,0,2]=4 65 B5R0.2 C=CCCNC W16107 [2,0,0,0,0,0|1,0,1]=4 66 B5R0.3 CCC(=O)CN S11993 [2,0,0,0,0,0|1,0,0]=3 67 B5R0.3 CC[PH](=O)CC C77650 [2,0,0,0,0,0|1,0,1]=4 68 B5R0.3 COC(=S)SC Y14680 [2,0,0,0,0,0|1,1,0]=4 69 B7R0.2 COC(=O)CC(=N)N AC2408 [1,1,0,0,0,0|2,0,0]=4 70 B7R0.5 CCOC(=O)[C@H](C)O D75729 [1,1,0,0,0,0|0,1,1]=4 71 B7R0.5 CCSC(=O)[C@H](C)N C14826 [1,1,0,0,0,0|0,0,1]=3 72 B7R0.7 C=C=CC(=O)OCC T71774 [1,1,0,0,0,0|0,0,2]=4 73 B7R0.7 CCNC(=O)CCCl Y14703 [1,1,0,0,0,0|1,0,1]=4 74 B7R0.7 CCNC(=O)CNC A12930 [1,1,0,0,0,0|1,0,1]=4 75 B7R0.7 COCC(=O)COC 36699 [1,1,0,0,0,0|1,0,1]=4 76 B7R0.1 C=CCCCCNC R10008 [1,1,0,0,0,0|1,0,1]=4 77 B9R0.5 CCOC(=O)CCCC=O N10598 [0,2,0,0,0,0|1,0,1]=4 78 B9R0.48 C=C(C)CCC(=O)OCC A11234 [0,2,0,0,0,0|1,0,0]=3 79 B9R0.48 CCOC(=O)NCC(=O)O D76651 [0,2,0,0,0,0|2,0,0]=4 80 B9R0.60 C=CCC(C)(C)C(=O)OC 87418 [0,2,0,0,0,0|2,0,0]=4 81 B9R0.24 CCC(=O)CCC(=O)CC Y14693 [0,2,0,0,0,0|1,0,1]=4 82 B9R0.3 CC(C)(C)C(=O)SCCO A12087 [0,2,0,0,0,0|1,0,1]=4 83 B9R0.7 CC(C)C(=O)NCC(=O)O F20066 [0,2,0,0,0,0|2,0,0]=4 84 B9R0.7 C[C@H](Cl)C(=O)NCC(=O)O AC6938 [0,2,0,0,0,0|2,0,0]=4 85 B9R0.7 C[C@H](N)C(=O)NCC(=O)O A12756 [0,2,0,0,0,0|2,0,0]=4 86 B9R0.7 C[C@H](S)C(=O)NCC(=O)O C73708 [0,2,0,0,0,0|2,0,0]=4 87 B7R1.1 BrCC1=NC=CS1 73557 [1,0,0,1,0,0|2,0,0]=4 88 B7R1.1 CNC1=NC=CS1 26158 [1,0,0,1,0,0|2,0,0]=4 89 B7R1.1 ClCC1=CC=CS1 79790 [1,0,0,1,0,0|2,0,0]=4 90 B7R1.1 ClCC1=NC=CS1 BL005472 [1,0,0,1,0,0|2,0,0]=4 91 B7R1.2 C=C1CCC(=O)O1 T71516 [1,0,0,1,0,0|0,1,0]=3 92 B7R1.2 CN1CCC(=O)C1 64220 [1,0,0,1,0,0|1,0,1]=4 93 B7R1.2 C[C@H]1CCC(=O)N1 P20894 [1,0,0,1,0,0|1,0,1]=4 94 B7R1.2 C[C@H]1CCC(=O)N1 P20895 [1,0,0,1,0,0|1,0,1]=4 95 B7R1.2 NC1=CC(=O)CC1 90005 [1,0,0,1,0,0|1,0,1]=4 96 B7R1.2 O=C1C=C(Br)CC1 W19329 [1,0,0,1,0,0|1,0,1]=4 97 B7R1.2 O=C1C=C(I)CC1 A12694 [1,0,0,1,0,0|1,0,1]=4 98 B7R1.2 O=C1CC[C@H](O)C1 P13127 [1,0,0,1,0,0|1,0,1]=4 99 B7R1.2 O=C1CNC(=O)C1 76756 [1,0,0,1,0,0|2,0,0]=4 100 B7R1.3 O=C1CCCCS1 D95162 [1,0,0,1,0,0|0,0,1]=3 101 B7R1.4 CC1=CCOC1=O T72100 [1,0,0,1,0,0|0,1,1]=4 102 B7R1.4 CN1C=CNC1=O F12570 [1,0,0,1,0,0|2,0,0]=4 103 B7R1.4 N[C@H]1CCSC1=O O10218 [1,0,0,1,0,0|1,0,1]=4 104 B7R1.8 CO[C@H]1CCC1=O P17941 [1,0,0,1,0,0|1,0,1]=4 105 B7R1.8 O=C1CC[C@@H]1CO P13853 [1,0,0,1,0,0|1,0,1]=4 106 B9R1.15 CCC1=CC=NNC1=O S11452 [0,1,0,1,0,0|2,0,0]=4 107 B9R1.69 CN1CC(=O)NCC1=O P12381 [0,1,0,1,0,0|2,0,0]=4 108 B9R1.11 CCC(=O)C1=CNC=N1 D93407 [0,1,0,1,0,0|2,0,0]=4 109 B9R1.11 CCC(=O)C1=COC=C1 N14291 [0,1,0,1,0,0|1,0,1]=4 110 B9R1.11 CCC(=O)C1=NC=CS1 F53520 [0,1,0,1,0,0|1,0,1]=4 111 B9R1.11 COC(=O)C1=CC=NS1 62854 [0,1,0,1,0,0|2,0,0]=4 112 B9R1.1 O=CC1CCC(=O)CC1 C77323 [0,1,0,1,0,0|1,0,1]=4 113 B9R1.35 NC(=O)[C@@H]1CCC(=O)N1 64802 [0,1,0,1,0,0|2,0,0]=4 114 B9R1.35 O=C1CC[C@@H](C(=O)[O-])N1 F10334 [0,1,0,1,0,0|2,0,0]=4 115 B9R1.106 CC1(C)C(=O)CCC1=O C74976 [0,1,0,1,0,0|2,0,0]=4