0 B7R0.2 CC[C@H](C)CC(=O)O 63986 [1,0,0,0,0,0|2,0,0]=3 1 B7R0.2 CC[C@H](C)CC(C)=O A11862 [1,0,0,0,0,0|1,0,0]=2 2 B7R0.2 CC[C@H](N)CC(=O)O 51922 [1,0,0,0,0,0|3,0,0]=4 3 B7R0.2 CC[C@H](N)CC(=O)O 52000 [1,0,0,0,0,0|3,0,0]=4 4 B7R0.2 CC[C@H](O)CC(=O)O C14017 [1,0,0,0,0,0|2,0,0]=3 5 B7R0.2 COC(C)CC(C)O 78061 [1,0,0,0,0,0|0,0,2]=3 6 B7R0.2 CO\C(C)=C/C(C)=O D93418 [1,0,0,0,0,0|0,0,2]=3 7 B9R0.41 COC(OC)C(=O)N(C)C C74318 [0,1,0,0,0,0|2,0,1]=4 8 B9R1.2 CC[C@H]1CC(=O)CCO1 73975 [0,0,0,1,0,0|1,0,0]=2 9 B9R1.2 CO[C@H]1CCC[C@@H](N)C1 D96541 [0,0,0,1,0,0|2,0,1]=4 10 B9R1.2 N#C[C@H]1CCCC(=O)C1 C73416 [0,0,0,1,0,0|3,0,0]=4 11 B9R1.2 O=C1CCC[C@H](CO)C1 Y10198 [0,0,0,1,0,0|3,0,0]=4 12 B9R1.13 CC(=O)O[C@@H]1CCCO1 D94546 [0,0,0,1,0,0|2,0,0]=3 13 B9R1.13 CN(C)C[C@H]1CCCO1 70867 [0,0,0,1,0,0|3,0,0]=4 14 B9R1.13 O=C(O)C[C@H]1CCCN1 70865 [0,0,0,1,0,0|3,0,0]=4 15 B9R1.13 O=C(O)C[C@H]1CCCN1 F11179 [0,0,0,1,0,0|3,0,0]=4 16 B9R1.13 O=C(O)C[C@H]1CCCN1 F12356 [0,0,0,1,0,0|3,0,0]=4 17 B9R1.13 O=C(O)C[C@H]1CCCN1 P10210 [0,0,0,1,0,0|3,0,0]=4 18 B7R0.15 CC[C@H](NC)C(=O)O W18322 [0,0,0,0,1,0|3,0,0]=4 19 B7R0.15 CC[C@H](OC)C(=O)O AC6372 [0,0,0,0,1,0|2,0,0]=3 20 B7R0.15 COC(OC)C(C)C D93459 [0,0,0,0,1,0|1,0,1]=3 21 B7R0.15 COC(OC)[C@H](C)Br AC5914 [0,0,0,0,1,0|1,0,1]=3 22 B9R0.43 CCC(CC)COC(=O)Cl S11052 [0,0,0,0,0,1|3,0,0]=4 23 B6R0.2 CC(C)CC(N)=O C75541 [2,0,0,0,0,0|1,0,0]=3 24 B6R0.2 CC(C)NC(N)=O 44261 [2,0,0,0,0,0|2,0,0]=4 25 B6R0.2 C[C@H](O)CC(=O)O C10552 [2,0,0,0,0,0|1,0,0]=3 26 B6R0.2 C[C@H](O)CN(C)C A11394 [2,0,0,0,0,0|2,0,0]=4 27 B6R0.4 CC(=O)CCC=O P17049 [2,0,0,0,0,0|2,0,0]=4 28 B6R0.4 CC(=O)CCCBr 25631 [2,0,0,0,0,0|2,0,0]=4 29 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O FD21836 [1,1,0,0,0,0|2,0,0]=4 30 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O C90303 [1,1,0,0,0,0|2,0,0]=4 31 B8R0.2 COC(=O)[C@@H](N)C(C)=O C75090 [1,1,0,0,0,0|0,0,2]=4 32 B8R0.2 CO[C@H](C)[C@H](N)C(=O)O A11792 [1,1,0,0,0,0|1,0,0]=3 33 B8R0.5 CCC[C@H](C)CC(C)=O D93522 [1,1,0,0,0,0|1,0,0]=3 34 B8R0.19 CC[C@H](N)CC(=O)OC N12944 [1,1,0,0,0,0|2,0,0]=4 35 B8R0.19 CC[C@H](O)CC(=O)OC C15791 [1,1,0,0,0,0|1,0,0]=3 36 B8R0.19 COC(=O)C[C@H](O)CCl A11858 [1,1,0,0,0,0|2,0,0]=4 37 B8R0.23 CC(=O)O[C@@H](C)C(C)=O H10680 [1,1,0,0,0,0|2,0,0]=4 38 B10R0.45 COC(=O)CCC(OC)OC W12514 [0,1,0,0,0,1|0,0,0]=2 39 B10R0.29 CCC[C@H](CC)CC(=O)OC D94272 [0,2,0,0,0,0|2,0,0]=4 40 B10R0.79 CCOC(CC(C)C)OCC D93100 [0,2,0,0,0,0|1,0,1]=4 41 B8R1.1 COC1=CC(=O)CC1 63697 [1,0,0,1,0,0|0,0,2]=4 42 B8R1.1 COC1CCC(N)C1 33463 [1,0,0,1,0,0|1,0,1]=4 43 B8R1.1 COC1CCC(O)C1 P19125 [1,0,0,1,0,0|0,0,2]=4 44 B8R1.1 CO[C@H]1CC[C@@H](N)C1 P19923 [1,0,0,1,0,0|1,0,1]=4 45 B8R1.1 CO[C@H]1CC[C@H](N)C1 P17830 [1,0,0,1,0,0|1,0,1]=4 46 B8R1.1 N#C[C@H]1CCC(=O)C1 D96674 [1,0,0,1,0,0|2,0,0]=4 47 B8R1.1 O=C1CC[C@H](CO)C1 D79584 [1,0,0,1,0,0|2,0,0]=4 48 B8R1.4 CC1CC(N)CCO1 D78849 [1,0,0,1,0,0|1,0,1]=4 49 B8R1.4 CC1CC(N)CCO1 P16002 [1,0,0,1,0,0|1,0,1]=4 50 B8R1.4 CN1CCCC(=O)C1 S10664 [1,0,0,1,0,0|2,0,0]=4 51 B8R1.4 C[C@H]1CC(=O)CCN1 37834 [1,0,0,1,0,0|1,0,0]=3 52 B8R1.4 C[C@H]1CC(=O)CCN1 37835 [1,0,0,1,0,0|1,0,0]=3 53 B8R1.4 C[C@H]1CC(=O)CCN1 37846 [1,0,0,1,0,0|1,0,0]=3 54 B8R1.4 C[C@H]1CC(=O)CCO1 P11761 [1,0,0,1,0,0|0,0,0]=2 55 B8R1.4 C[C@H]1CCNC(=O)C1 P11592 [1,0,0,1,0,0|2,0,0]=4 56 B8R1.4 N[C@H]1CCCC(=O)C1 20374 [1,0,0,1,0,0|2,0,0]=4 57 B8R1.4 O=C1C[C@@H](O)CCN1 68727 [1,0,0,1,0,0|2,0,0]=4 58 B8R1.4 O=C1C[C@@H](O)CCN1 68728 [1,0,0,1,0,0|2,0,0]=4 59 B8R1.18 CC1=CC(=O)C[C@@H]1C C74561 [1,0,0,1,0,0|1,0,1]=4 60 B8R1.18 C[C@@H]1NC(=O)C[C@@H]1O C90245 [1,0,0,1,0,0|2,0,0]=4 61 B8R1.31 CC1NCC1C(=O)O P14366 [1,0,0,1,0,0|2,0,0]=4 62 B8R1.34 CC(=O)CC1CCC1 D79207 [1,0,0,1,0,0|1,0,0]=3 63 B8R1.34 CC(=O)CC1COC1 CS1731 [1,0,0,1,0,0|2,0,0]=4 64 B8R1.62 CC1(C#N)CC(=O)C1 P15927 [1,0,0,1,0,0|2,0,0]=4 65 B8R1.62 CC1(CO)CC(=O)C1 39121 [1,0,0,1,0,0|2,0,0]=4 66 B8R1.8 NCCC1OCCO1 T71082 [1,0,0,1,0,0|1,0,1]=4 67 B8R1.8 O=CCC1CCCC1 F11683 [1,0,0,1,0,0|2,0,0]=4 68 B8R1.8 OCCC1OCCO1 W16263 [1,0,0,1,0,0|0,0,2]=4 69 B8R1.7 CC(=O)[C@H]1NCCS1 C73779 [0,0,0,1,1,0|1,1,0]=4 70 B8R1.7 O=C(Cl)[C@@H]1CCCO1 P19141 [0,0,0,1,1,0|2,0,0]=4 71 B8R1.63 COC1(C(=O)O)CC1 92150 [0,0,0,1,1,0|2,0,0]=4 72 B10R1.18 CC(=O)CC1CCCCC1 D84585 [0,1,0,1,0,0|2,0,0]=4 73 B10R1.18 O=C(O)C[C@H]1CNCCO1 77652 [0,1,0,1,0,0|2,0,0]=4 74 B10R1.18 O=C(O)C[C@H]1CNCCO1 A50778 [0,1,0,1,0,0|2,0,0]=4 75 B10R1.18 O=C(O)C[C@H]1COCCN1 26941 [0,1,0,1,0,0|2,0,0]=4 76 B10R1.227 COC1(CC(=O)O)CCC1 72953 [0,1,0,1,0,0|2,0,0]=4 77 B10R1.27 COC(=O)C[C@H]1CCCN1 27751 [0,1,0,1,0,0|2,0,0]=4 78 B10R1.27 COC(=O)C[C@H]1CCCN1 C74748 [0,1,0,1,0,0|2,0,0]=4 79 B10R1.491 COC1(OC)CC(CBr)C1 37742 [0,1,0,1,0,0|1,0,1]=4 80 B10R1.370 CC1(CC(=O)O)OCCO1 W17982 [0,1,0,1,0,0|1,0,0]=3 81 B10R2.62 O=C1CC2CCC1CC2 91055 [0,0,0,2,0,0|2,0,0]=4 82 B10R2.62 O=C1CC2CCC1CN2 P14923 [0,0,0,2,0,0|2,0,0]=4 83 B10R2.71 O=C1CC2C=CC(C1)O2 P12615 [0,0,0,2,0,0|1,0,1]=4 84 B10R2.71 O=C1CC2CCC(C1)C2 37889 [0,0,0,2,0,0|2,0,0]=4 85 B10R2.534 O=C1CCNC2(CC2)C1 D78858 [0,0,0,2,0,0|2,0,0]=4 86 B10R2.316 BrC1CC2(C1)OCCO2 39003 [0,0,0,2,0,0|1,0,1]=4 87 B10R2.316 O=C1CC2(CCCC2)C1 P18360 [0,0,0,2,0,0|2,0,0]=4 88 B10R2.351 O=C(O)C1C2CCOC21 P17384 [0,0,0,2,0,0|2,0,0]=4 89 B6R0.3 CCN(C)C(C)=O F19909 [1,0,0,0,1,0|2,0,0]=4 90 B6R0.3 CC[C@H](C)C(=O)O 88659 [1,0,0,0,1,0|2,0,0]=4 91 B6R0.3 C[C@H](ON)C(=O)O AT14512 [1,0,0,0,1,0|2,0,0]=4 92 B6R0.3 C[C@H](ON)C(=O)O Y13476 [1,0,0,0,1,0|2,0,0]=4 93 B8R0.9 CC[C@H](C)COC(=O)Cl AC1638 [1,0,0,0,0,1|2,0,0]=4