0 B8R0.34 C#CC(C)(C)OC(C)=O A10037 [0,0,0,0,0,0|2,0,1]=3 1 B8R0.34 CC(C)(C#N)CC(=O)O AT13969 [0,0,0,0,0,0|3,0,0]=3 2 B8R0.34 CC(C)(CN)CC(=O)O C11406 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.2 CC[C@H](C)CC(=O)O 63986 [1,0,0,0,0,0|2,0,0]=3 4 B7R0.2 CC[C@H](C)CC(C)=O A11862 [1,0,0,0,0,0|1,0,0]=2 5 B7R0.2 CC[C@H](N)CC(=O)O 51922 [1,0,0,0,0,0|3,0,0]=4 6 B7R0.2 CC[C@H](N)CC(=O)O 52000 [1,0,0,0,0,0|3,0,0]=4 7 B7R0.2 CC[C@H](O)CC(=O)O C14017 [1,0,0,0,0,0|3,0,0]=4 8 B7R0.2 COC(C)CC(C)O 78061 [1,0,0,0,0,0|0,1,2]=4 9 B7R0.2 CO\C(C)=C/C(C)=O D93418 [1,0,0,0,0,0|0,1,2]=4 10 B7R0.9 CC(C)(C)CB(O)O C10943 [1,0,0,0,0,0|2,0,1]=4 11 B7R0.9 CC(C)OC(C)(C)C A10887 [1,0,0,0,0,0|2,0,1]=4 12 B7R0.9 C[N+](C)(C)CC(=O)O D85123 [1,0,0,0,0,0|2,0,0]=3 13 B7R0.11 CCC(C)(C)CCCl F50555 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.11 CCCC(C)(C)C#N T70545 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.11 COCC(C)(C)CO BL000418 [1,0,0,0,0,0|3,0,0]=4 16 B9R0.11 CC(=O)NC(C)(C)C(=O)O W18578 [0,1,0,0,0,0|3,0,0]=4 17 B9R0.22 CCC(C)(C)CC(=O)OC Y10558 [0,1,0,0,0,0|1,0,0]=2 18 B9R0.30 COC(C)(C)CC(C)(C)C D93019 [0,1,0,0,0,0|1,1,1]=4 19 B9R0.58 CCC[C@](C)(O)CC(=O)O A10594 [0,1,0,0,0,0|3,0,0]=4 20 B9R1.38 CC1(C)CC(=O)NC1=O AB9146 [0,0,0,1,0,0|3,0,0]=4 21 B9R1.66 CC1(C)CCCC(=O)N1 W17371 [0,0,0,1,0,0|2,0,0]=3 22 B9R1.66 CC1(C)CCC[C@H](N)C1 P17894 [0,0,0,1,0,0|2,0,1]=4 23 B9R1.66 CC1(C)CNCC(=O)N1 C91375 [0,0,0,1,0,0|3,0,0]=4 24 B9R1.66 CC1(C)C[C@@H](O)CCN1 Y10992 [0,0,0,1,0,0|1,0,2]=4 25 B9R1.66 CC1(C)C[C@@H](O)CCO1 86677 [0,0,0,1,0,0|0,1,2]=4 26 B9R1.128 N#CC1(CC(=O)O)CC1 F30355 [0,0,0,1,0,0|3,0,0]=4 27 B9R1.128 O=C(O)CC1(CS)CC1 T71880 [0,0,0,1,0,0|3,0,0]=4 28 B9R1.146 CC1(C)COC(C)(C)C1 D93046 [0,0,0,1,0,0|1,1,1]=4 29 B9R1.166 CC1(C)CN[C@@H]1C(=O)O P15974 [0,0,0,1,0,0|3,0,0]=4 30 B9R1.171 CC1(CC(=O)[O-])COC1 66390 [0,0,0,1,0,0|3,0,0]=4 31 B9R1.171 NC1(CC(=O)O)CCC1 P17679 [0,0,0,1,0,0|3,0,0]=4 32 B9R1.171 O=C(O)CC1(O)CCC1 72507 [0,0,0,1,0,0|3,0,0]=4 33 B7R0.13 C=CC(C)(C)C(=O)O F12167 [0,0,0,0,1,0|2,0,1]=4 34 B7R0.13 CC(=O)C(C)(C)C#N Y10746 [0,0,0,0,1,0|2,0,0]=3 35 B7R0.13 CC(=O)C(C)(C)CO Y13534 [0,0,0,0,1,0|2,0,0]=3 36 B7R0.13 CC(C)(C#N)C(=O)O 30621 [0,0,0,0,1,0|3,0,0]=4 37 B7R0.13 CC(C)(C#N)C(N)=O L10085 [0,0,0,0,1,0|3,0,0]=4 38 B7R0.13 CC(C)(CN)C(=O)O D76726 [0,0,0,0,1,0|3,0,0]=4 39 B7R0.13 CCC(C)(C)[S@@](N)=O 97000 [0,0,0,0,1,0|3,0,0]=4 40 B7R0.13 CCC(C)(C)[S@@](N)=O 97001 [0,0,0,0,1,0|3,0,0]=4 41 B7R0.13 CC[C@](C)(N)C(=O)O 63927 [0,0,0,0,1,0|3,0,0]=4 42 B7R0.13 CC[C@](C)(N)C(=O)O F12073 [0,0,0,0,1,0|3,0,0]=4 43 B7R0.13 CC[C@](C)(O)C(=O)O D78565 [0,0,0,0,1,0|3,0,0]=4 44 B7R0.13 COC(C)(C)C(N)=O Y13489 [0,0,0,0,1,0|1,1,0]=3 45 B6R0.2 CC(C)CC(N)=O C75541 [2,0,0,0,0,0|1,0,0]=3 46 B6R0.2 CC(C)NC(N)=O 44261 [2,0,0,0,0,0|2,0,0]=4 47 B6R0.2 C[C@H](O)CC(=O)O C10552 [2,0,0,0,0,0|1,1,0]=4 48 B6R0.4 CC(=O)CCC=O P17049 [2,0,0,0,0,0|2,0,0]=4 49 B6R0.4 CC(=O)CCCBr 25631 [2,0,0,0,0,0|2,0,0]=4 50 B6R0.5 C=CCC(C)(C)C T71314 [2,0,0,0,0,0|0,0,1]=3 51 B6R0.5 C=CC[N+](C)(C)C AC2497 [2,0,0,0,0,0|1,0,1]=4 52 B6R0.5 CC(C)(C)CCI D86336 [2,0,0,0,0,0|1,0,1]=4 53 B6R0.5 CNCC(C)(C)F 85781 [2,0,0,0,0,0|2,0,0]=4 54 B6R0.8 CC(C)(C=O)CCl C90225 [2,0,0,0,0,0|2,0,0]=4 55 B6R0.8 COC(C)(C)CBr 71702 [2,0,0,0,0,0|1,1,0]=4 56 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O FD21836 [1,1,0,0,0,0|2,0,0]=4 57 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O C90303 [1,1,0,0,0,0|2,0,0]=4 58 B8R0.2 CO[C@H](C)[C@H](N)C(=O)O A11792 [1,1,0,0,0,0|1,1,0]=4 59 B8R0.5 CCC[C@H](C)CC(C)=O D93522 [1,1,0,0,0,0|1,0,0]=3 60 B8R0.19 CC[C@H](N)CC(=O)OC N12944 [1,1,0,0,0,0|2,0,0]=4 61 B8R0.19 CC[C@H](O)CC(=O)OC C15791 [1,1,0,0,0,0|2,0,0]=4 62 B8R0.23 CC(=O)O[C@@H](C)C(C)=O H10680 [1,1,0,0,0,0|2,0,0]=4 63 B8R0.27 CC(C)(C)[C@H](N)C(=O)O C14699 [1,1,0,0,0,0|1,0,0]=3 64 B8R0.27 CC(C)(C)[C@H](O)C(=O)O 62402 [1,1,0,0,0,0|1,0,0]=3 65 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 31225 [1,1,0,0,0,0|1,1,0]=4 66 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 31227 [1,1,0,0,0,0|1,1,0]=4 67 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 56185 [1,1,0,0,0,0|1,1,0]=4 68 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 77791 [1,1,0,0,0,0|1,1,0]=4 69 B8R0.27 CC(C)(S)[C@H](N)C(=O)O I10039 [1,1,0,0,0,0|1,0,0]=3 70 B10R0.47 COC(=O)CC(C)(C)C(=O)O C15952 [0,2,0,0,0,0|2,0,0]=4 71 B10R0.122 CC(=O)OC(C)(C)CCCO 21251 [0,2,0,0,0,0|2,0,0]=4 72 B8R1.1 N#C[C@H]1CCC(=O)C1 D96674 [1,0,0,1,0,0|2,0,0]=4 73 B8R1.1 O=C1CC[C@H](CO)C1 D79584 [1,0,0,1,0,0|2,0,0]=4 74 B8R1.4 CN1CCCC(=O)C1 S10664 [1,0,0,1,0,0|2,0,0]=4 75 B8R1.4 C[C@H]1CC(=O)CCN1 37834 [1,0,0,1,0,0|1,0,0]=3 76 B8R1.4 C[C@H]1CC(=O)CCN1 37835 [1,0,0,1,0,0|1,0,0]=3 77 B8R1.4 C[C@H]1CC(=O)CCN1 37846 [1,0,0,1,0,0|1,0,0]=3 78 B8R1.4 C[C@H]1CC(=O)CCO1 P11761 [1,0,0,1,0,0|0,1,0]=3 79 B8R1.4 C[C@H]1CCNC(=O)C1 P11592 [1,0,0,1,0,0|2,0,0]=4 80 B8R1.4 N[C@H]1CCCC(=O)C1 20374 [1,0,0,1,0,0|2,0,0]=4 81 B8R1.18 CC1=CC(=O)C[C@@H]1C C74561 [1,0,0,1,0,0|1,0,1]=4 82 B8R1.31 CC1NCC1C(=O)O P14366 [1,0,0,1,0,0|2,0,0]=4 83 B8R1.34 CC(=O)CC1CCC1 D79207 [1,0,0,1,0,0|1,0,0]=3 84 B8R1.34 CC(=O)CC1COC1 CS1731 [1,0,0,1,0,0|2,0,0]=4 85 B8R1.62 CC1(C#N)CC(=O)C1 P15927 [1,0,0,1,0,0|2,0,0]=4 86 B8R1.62 CC1(CO)CC(=O)C1 39121 [1,0,0,1,0,0|2,0,0]=4 87 B8R1.72 CC1(C)CNCCO1 20348 [1,0,0,1,0,0|1,1,0]=4 88 B8R1.63 CCC1(C(=O)O)CC1 P15303 [0,0,0,1,1,0|2,0,0]=4 89 B8R1.63 COC1(C(=O)O)CC1 92150 [0,0,0,1,1,0|1,1,0]=4 90 B8R1.78 CC(=O)C1(C)COC1 32790 [0,0,0,1,1,0|2,0,0]=4 91 B8R1.78 C[C@@]1(C(=O)O)CCO1 P18488 [0,0,0,1,1,0|1,1,0]=4 92 B10R1.302 CC1(C)CCNC(=O)CC1 W16051 [0,0,0,1,0,1|2,0,0]=4 93 B10R1.359 CC1(C)OC[C@@H](C(=O)O)O1 26955 [0,0,0,1,0,1|1,1,0]=4 94 B10R1.473 CC[N+]1(C)CCC(=O)CC1 83759 [0,0,0,1,0,1|2,0,0]=4 95 B10R1.83 CC1(C)C(=O)C[C@@H]1C(=O)O 38974 [0,1,0,1,0,0|2,0,0]=4 96 B10R1.171 CC1(C)C[C@@H](C=O)CCO1 65982 [0,1,0,1,0,0|0,1,1]=4 97 B10R1.592 COC(=O)CC1(CBr)CC1 P17162 [0,1,0,1,0,0|2,0,0]=4 98 B10R1.128 CC1(C)CCN[C@@H]1C(=O)O 52532 [0,1,0,1,0,0|2,0,0]=4 99 B10R1.128 CC1(C)CNC[C@@H]1C(=O)O F12448 [0,1,0,1,0,0|2,0,0]=4 100 B10R1.310 CN1CC(C)(C)[C@H]1C(=O)O P18440 [0,1,0,1,0,0|2,0,0]=4 101 B10R1.329 CC1(C)CC(=O)CC(=O)N1 76329 [0,1,0,1,0,0|1,0,1]=4 102 B10R1.370 CC1(CC(=O)O)OCCO1 W17982 [0,1,0,1,0,0|1,1,0]=4 103 B10R1.390 COC[C@]1(C)CNC(=O)C1 AT19128 [0,1,0,1,0,0|1,1,0]=4 104 B10R1.227 COC1(CC(=O)O)CCC1 72953 [0,1,0,1,0,0|1,1,0]=4 105 B10R2.534 O=C1CCCC2(CC2)N1 82072 [0,0,0,2,0,0|2,0,0]=4 106 B10R2.534 O=C1CCNC2(CC2)C1 D78858 [0,0,0,2,0,0|1,0,0]=3 107 B10R2.332 O=C1CC2(CCC2)CN1 D73448 [0,0,0,2,0,0|2,0,0]=4 108 B10R2.332 O=C1COC2(CCC2)C1 D84838 [0,0,0,2,0,0|2,0,0]=4 109 B10R2.638 O=C(O)[C@H]1CC12CCC2 90961 [0,0,0,2,0,0|2,0,0]=4 110 B10R2.365 NC(=O)CC12CC(C1)C2 D79316 [0,0,0,2,0,0|2,0,0]=4 111 B6R0.3 CCN(C)C(C)=O F19909 [1,0,0,0,1,0|2,0,0]=4 112 B6R0.3 CC[C@H](C)C(=O)O 88659 [1,0,0,0,1,0|2,0,0]=4 113 B6R0.7 CC(=O)C(C)(C)N 71804 [1,0,0,0,1,0|1,0,0]=3 114 B6R0.7 CC(C)(C)C(=O)[O-] C71251 [1,0,0,0,1,0|1,0,0]=3 115 B6R0.7 CC(C)(Cl)C(=O)Cl S11011 [1,0,0,0,1,0|2,0,0]=4 116 B6R0.7 CC(C)(S)C(=O)O F17054 [1,0,0,0,1,0|1,0,0]=3 117 B6R0.7 C[C@H](N)C(C)(C)C F16897 [1,0,0,0,1,0|1,0,1]=4 118 B6R0.7 C[C@H](N)C(C)(C)C N11972 [1,0,0,0,1,0|1,0,1]=4 119 B6R0.7 C[C@H](O)C(C)(C)C D93306 [1,0,0,0,1,0|0,0,2]=4 120 B8R0.9 CC[C@H](C)COC(=O)Cl AC1638 [1,0,0,0,0,1|2,0,0]=4 121 B8R0.29 CC(=O)ONC(C)(C)C 77604 [1,0,0,0,0,1|1,0,0]=3 122 B8R0.29 CC(C)(N)CNC(N)=O 46044 [1,0,0,0,0,1|2,0,0]=4 123 B8R0.29 CC(C)(S)CCC(=O)O P19032 [1,0,0,0,0,1|1,0,0]=3 124 B8R0.29 CC(C)=CCC(C)(C)C D93076 [1,0,0,0,0,1|1,0,0]=3 125 B8R0.29 CC(C)COC(C)(C)C A10962 [1,0,0,0,0,1|1,0,1]=4