0 B5R0.5 CC(=O)C(C)N X5091 [0,0,0,0,0,0|2,0,0]=2 1 B5R0.5 CC(O)C(=O)O Y1768 [0,0,0,0,0,0|1,0,0]=1 2 B5R0.5 CN(C)C(=N)N 3681AL [0,0,0,0,0,0|3,0,0]=3 3 B5R0.5 C[C@H](O)[C@H](C)O H556 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.5 O=C(O)C(=O)O 7152AB [0,0,0,0,0,0|2,0,1]=3 5 B4R0.1 C#CC(C)Cl 6017AL [1,0,0,0,0,0|2,0,1]=4 6 B4R0.1 CC(N)C#N V7482 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.1 CC(S)CS 4476AL [1,0,0,0,0,0|1,1,1]=4 8 B4R0.1 CCC(=O)S Y1833 [1,0,0,0,0,0|0,1,0]=2 9 B4R0.1 O=CC(=O)[O-] 6895AF [1,0,0,0,0,0|1,0,2]=4 10 B4R0.1 O=CC(Cl)Cl 6817AF [1,0,0,0,0,0|2,0,0]=3 11 B4R0.1 OCC(Cl)Cl X3582 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.3 C=C[C@@H](N)C(=O)O 7467AB [0,1,0,0,0,0|1,0,1]=3 13 B6R0.3 CC(=O)[C@@H](N)CO 5840AA [0,1,0,0,0,0|2,0,0]=3 14 B6R0.3 CC(C)\C(N)=N\O 4447AB [0,1,0,0,0,0|1,0,0]=2 15 B6R0.3 CN(C)C(=S)S[Na] 7050AF [0,1,0,0,0,0|1,2,0]=4 16 B6R0.3 C[C@H](CN)C(=O)O 0884AB [0,1,0,0,0,0|0,0,0]=1 17 B6R0.3 C[C@H](CO)C(=O)O 9932AA [0,1,0,0,0,0|0,0,0]=1 18 B6R0.3 C\C=C(/C)C(=O)Cl 3889AL [0,1,0,0,0,0|1,0,1]=3 19 B6R0.3 C\C=C(/C)C(C)C 9218AL [0,1,0,0,0,0|2,0,0]=3 20 B6R0.3 C\C=C(\C)B(O)O 4682AJ [0,1,0,0,0,0|1,0,2]=4 21 B6R0.3 C\C=C(\C)C(C)C 7430AL [0,1,0,0,0,0|2,0,0]=3 22 B6R0.3 NC(CF)C(=O)O 8475AA [0,1,0,0,0,0|1,0,0]=2 23 B6R0.3 NCC(F)C(=O)O X2955 [0,1,0,0,0,0|1,0,0]=2 24 B6R0.3 N[C@@H](CO)C(=O)O Z6084 [0,1,0,0,0,0|1,0,0]=2 25 B6R0.3 O=C(O)C(Br)CF 0454AQ [0,1,0,0,0,0|1,0,0]=2 26 B6R0.7 CC(C)(O)C(=N)N 2722AB [0,1,0,0,0,0|2,0,0]=3 27 B6R0.7 C[C@H](N)C(C)(C)O 9159AH [0,1,0,0,0,0|2,0,1]=4 28 B6R1.4 NC1CCC1=O V9854 [0,0,0,1,0,0|2,0,0]=3 29 B6R1.9 CC1(C)CC1N 1319AJ [0,0,0,1,0,0|2,0,1]=4 30 B6R1.11 O=C(O)C1CO1 4445AJ [0,0,0,1,0,0|1,0,0]=2 31 B6R1.11 O=C(O)[C@@H]1CN1 9211AA [0,0,0,1,0,0|1,0,0]=2 32 B6R1.11 O=C(O)[C@H]1CN1 1874AC [0,0,0,1,0,0|1,0,0]=2 33 B6R1.11 [C@@H]1(C(=O)[O-])CO1 0147AF [0,0,0,1,0,0|1,0,1]=3 34 B6R0.2 CC(=O)CN(C)C 4784AD [0,0,0,0,0,1|2,0,0]=3 35 B6R0.2 CC(C)=CC(C)C 5316AL [0,0,0,0,0,1|2,0,0]=3 36 B6R0.2 O=C(O)CC(F)F Z1905 [0,0,0,0,0,1|2,0,0]=3 37 B3R0.1 C=CCF 0124AF [2,0,0,0,0,0|2,0,0]=4 38 B3R0.2 CC(=O)O O309 [2,0,0,0,0,0|0,0,0]=2 39 B3R0.2 CC(=O)[O-] E849 [2,0,0,0,0,0|0,0,1]=3 40 B3R0.2 O=C([O-])[O-] 8474AF [2,0,0,0,0,0|1,0,1]=4 41 B3R0.2 O=[Si](O)O 8695AF [2,0,0,0,0,0|1,1,0]=4 42 B5R0.1 CC(C)=CC=O 8071AJ [1,1,0,0,0,0|0,0,1]=3 43 B5R0.1 CC(C)CNN X2968 [1,1,0,0,0,0|1,0,1]=4 44 B5R0.1 CCC=C(F)F 2794AE [1,1,0,0,0,0|2,0,0]=4 45 B5R0.1 CCNC(=O)Cl Y1298 [1,1,0,0,0,0|1,0,0]=3 46 B5R0.1 CCSC(=S)[S-] Y8841 [1,1,0,0,0,0|0,2,0]=4 47 B5R0.1 NCCC(N)=O 6432AB [1,1,0,0,0,0|1,0,0]=3 48 B5R0.3 C=CC(C)ON 4428AJ [1,1,0,0,0,0|2,0,0]=4 49 B5R0.3 C=C[C@@H](N)CO 3384AB [1,1,0,0,0,0|2,0,0]=4 50 B5R0.3 C=C\C(C)=C\C 6089AL [1,1,0,0,0,0|1,0,1]=4 51 B5R0.3 CC(CO)CBr Z3560 [1,1,0,0,0,0|0,0,1]=3 52 B5R0.3 CC[C@@H](C)CO 1205AL [1,1,0,0,0,0|0,0,1]=3 53 B5R0.3 CN[C@H](C)CO X7939 [1,1,0,0,0,0|0,0,1]=3 54 B5R0.3 COC(C)CN 8504AE [1,1,0,0,0,0|1,0,1]=4 55 B5R0.3 C[C@@H](CN)CO 1849AF [1,1,0,0,0,0|0,0,1]=3 56 B5R0.3 N#CC(Br)C=O 6842AC [1,1,0,0,0,0|1,0,1]=4 57 B5R0.3 N#CC(Cl)C=O 7527AB [1,1,0,0,0,0|1,0,1]=4 58 B5R0.3 NC(CO)CO V0534 [1,1,0,0,0,0|1,0,1]=4 59 B5R0.3 NNC(=O)CCl 9693AF [1,1,0,0,0,0|2,0,0]=4 60 B5R0.3 O=CC(O)CO 7054AF [1,1,0,0,0,0|1,0,0]=3 61 B5R0.4 C#CC(C)(C)Br Y9639 [1,1,0,0,0,0|1,0,1]=4 62 B7R0.2 CC(=O)OC(Br)CBr V0729 [0,1,0,0,0,1|2,0,0]=4 63 B7R0.2 CC[C@@H](C)CC(=O)O 8695AA [0,1,0,0,0,1|0,0,0]=2 64 B7R0.2 CC[C@@H](N)CC(=O)O 9229AJ [0,1,0,0,0,1|1,0,0]=3 65 B7R0.2 CN(C)C=C(Br)C=O 0627AQ [0,1,0,0,0,1|2,0,0]=4 66 B7R0.2 CN(C)C=C(I)C=O 1090AQ [0,1,0,0,0,1|2,0,0]=4 67 B7R0.2 CNC(=O)CC(=O)O 3048AE [0,1,0,0,0,1|1,0,1]=4 68 B7R0.2 CNC(=O)CC(C)N 5418AE [0,1,0,0,0,1|2,0,0]=4 69 B7R0.2 CNC(C)CC(=O)O 5359AD [0,1,0,0,0,1|0,0,0]=2 70 B7R0.2 COC(=O)CC(C)N TMBA004 [0,1,0,0,0,1|1,0,0]=3 71 B7R0.2 CO\C(C)=C\C(=O)O 4935AD [0,1,0,0,0,1|0,0,1]=3 72 B7R0.2 NC[C@@H](N)CC(=O)O 6866AA [0,1,0,0,0,1|1,0,0]=3 73 B7R0.2 NC[C@H](N)CC(=O)O 6865AA [0,1,0,0,0,1|1,0,0]=3 74 B7R0.9 CC(O)CC(C)(C)N 3701AE [0,1,0,0,0,1|1,0,1]=4 75 B7R0.9 C[As+](C)(C)CC(=O)[O-] 0064AQ [0,1,0,0,0,1|1,0,1]=4 76 B7R0.16 CC(=O)C(N)C(=O)O 0001AC [0,1,0,0,0,1|1,0,1]=4 77 B7R0.5 CC(CCN)C(=O)O 5853AB [0,2,0,0,0,0|0,0,0]=2 78 B7R0.5 CCCC(C)C(C)=O 2081AB [0,2,0,0,0,0|1,0,0]=3 79 B7R0.5 CCC[C@H](Cl)C(=O)O Z6042 [0,2,0,0,0,0|1,0,0]=3 80 B7R0.5 CCOC(=N)C(C)C 8345AC [0,2,0,0,0,0|1,0,0]=3 81 B7R0.5 CNC[C@H](N)C(=O)O Q370 [0,2,0,0,0,0|1,0,0]=3 82 B7R0.5 CNC[C@H](N)C(=O)O X6422 [0,2,0,0,0,0|1,0,0]=3 83 B7R0.5 COCC(N)C(C)C 0220AD [0,2,0,0,0,0|1,0,1]=4 84 B7R0.5 COC[C@@H](N)C(C)C 8567AH [0,2,0,0,0,0|1,0,1]=4 85 B7R0.5 COC[C@H](N)C(C)C 8543AH [0,2,0,0,0,0|1,0,1]=4 86 B7R0.5 C[Se]C[C@H](N)C(=O)O 0288AP [0,2,0,0,0,0|1,0,0]=3 87 B7R0.5 NCCC(F)C(=O)O 0888AE [0,2,0,0,0,0|1,0,0]=3 88 B7R0.5 NCCC(N)C(=O)O 3213AB [0,2,0,0,0,0|1,0,0]=3 89 B7R0.10 CCC(=O)C(=O)OC W5987 [0,2,0,0,0,0|1,0,1]=4 90 B7R0.10 CNC(=O)C(C)NC 7051AE [0,2,0,0,0,0|1,0,0]=3 91 B7R0.10 CNC(C)C(=O)OC TMA004 [0,2,0,0,0,0|0,0,0]=2 92 B7R0.10 COC(=O)C(Cl)CO 0534AQ [0,2,0,0,0,0|1,0,0]=3 93 B7R0.10 COC(=O)C(O)CN 7006AJ [0,2,0,0,0,0|1,0,0]=3 94 B7R0.10 CON(C)C(=O)CF 2079AL [0,2,0,0,0,0|2,0,0]=4 95 B7R0.10 O=C[C@H](O)[C@@H](O)CO 6454AC [0,2,0,0,0,0|1,0,1]=4 96 B7R0.13 C#CC(C)(O)C(C)C 7763AF [0,2,0,0,0,0|1,0,1]=4 97 B7R0.13 CC(=O)C(C)(C)C#N W5860 [0,2,0,0,0,0|1,0,0]=3 98 B7R0.13 CC(Br)(CO)[N+](=O)[O-] 1819AB [0,2,0,0,0,0|1,0,1]=4 99 B7R0.13 CC(C)(C#N)C(N)=O 1674AC [0,2,0,0,0,0|1,0,0]=3 100 B7R0.13 CC(Cl)(CCl)C(=O)O 7191AF [0,2,0,0,0,0|0,0,0]=2 101 B7R0.13 CC[C@@](C)(N)C(=O)O 1199AL [0,2,0,0,0,0|0,0,0]=2 102 B7R0.13 COC(C)(C)C(C)=O X6059 [0,2,0,0,0,0|1,0,0]=3 103 B7R0.13 C[C@@](N)(CS)C(=O)O 0588AP [0,2,0,0,0,0|0,0,0]=2 104 B7R0.13 C[C@](N)(CS)C(=O)O 0585AP [0,2,0,0,0,0|0,0,0]=2 105 B7R0.14 CCC(=O)C(C)(C)C Y9483 [0,2,0,0,0,0|1,0,0]=3 106 B7R0.14 C[C@@H](CO)C(C)(C)O 8935AE [0,2,0,0,0,0|1,0,1]=4 107 B7R0.14 C\C=C(/C)C(C)(C)C 9217AL [0,2,0,0,0,0|2,0,0]=4 108 B7R0.15 CC(C)C(CO)CO 2103AL [0,2,0,0,0,0|0,0,2]=4 109 B7R0.15 CCC(CC)C(N)=S Y4882 [0,2,0,0,0,0|1,1,0]=4 110 B7R0.15 CCC(NC)C(N)=O 1348AD [0,2,0,0,0,0|1,0,0]=3 111 B7R0.15 CNC(CS)C(=O)O 4317AD [0,2,0,0,0,0|0,0,0]=2 112 B7R0.15 COC(OC)C(C)O 0165AQ [0,2,0,0,0,0|1,0,1]=4 113 B7R0.15 COC(OC)C(N)=O 0254AF [0,2,0,0,0,0|1,0,0]=3 114 B7R0.15 NC[C@@H](CO)C(=O)O 5747AC [0,2,0,0,0,0|0,0,0]=2 115 B7R0.15 NC[C@H](CO)C(=O)O 4046AA [0,2,0,0,0,0|0,0,0]=2 116 B5R1.2 FC1COC1 8722AD [1,0,0,1,0,0|1,0,1]=4 117 B5R1.2 O=C1CNC1 3824AJ [1,0,0,1,0,0|2,0,0]=4 118 B5R1.3 NNC1CC1 3561AA [1,0,0,1,0,0|2,0,0]=4 119 B5R1.5 CC1(C)CN1 8787AD [1,0,0,1,0,0|1,0,1]=4 120 B7R1.2 CC1CNC(=O)C1 X7991 [0,0,0,1,0,1|1,0,0]=3 121 B7R1.2 CC1CNC(=O)O1 8398AC [0,0,0,1,0,1|1,0,0]=3 122 B7R1.2 CC1CSC(=O)S1 0954AB [0,0,0,1,0,1|0,1,0]=3 123 B7R1.2 N[C@@H]1CNC(=O)C1 9184AH [0,0,0,1,0,1|2,0,0]=4 124 B7R1.2 N[C@H]1CNC(=O)C1 9015AH [0,0,0,1,0,1|2,0,0]=4 125 B7R1.2 O=C1CCC(F)C1 3909AA [0,0,0,1,0,1|2,0,0]=4 126 B7R1.2 O=C1C[C@@H](S)CN1 1221AL [0,0,0,1,0,1|2,0,0]=4 127 B7R1.12 CC1CC1C(N)=O 0078AF [0,0,0,1,0,1|1,0,0]=3 128 B7R1.20 N=C(N)CC1CC1 0968AB [0,0,0,1,0,1|2,0,0]=4 129 B7R1.4 CC1CSCC1=O 6972AB [0,1,0,1,0,0|0,1,0]=3 130 B7R1.4 N[C@H]1CCSC1=O 1317AA [0,1,0,1,0,0|1,1,0]=4 131 B7R1.4 O=C1NCCC1Br 2391AL [0,1,0,1,0,0|2,0,0]=4 132 B7R1.15 C[C@@H]1NC(=O)[C@H]1N Z1696 [0,1,0,1,0,0|2,0,0]=4 133 B7R1.18 O=C(O)C1CSC1 1921AC [0,1,0,1,0,0|0,0,0]=2 134 B7R1.19 CC1(C(=O)O)CO1 1809AJ [0,1,0,1,0,0|0,0,0]=2 135 B7R1.22 C#CC(O)C1CC1 8412AA [0,1,0,1,0,0|1,0,1]=4 136 B7R1.22 NC(CO)C1CC1 X3745 [0,1,0,1,0,0|1,0,1]=4 137 B7R1.26 CC(C)(O)C1CC1 Y4733 [0,1,0,1,0,0|1,0,1]=4 138 B7R2.1 C1CC1C2CO2 9404AJ [0,0,0,2,0,0|1,0,1]=4 139 B7R0.6 CC(C)=CCC(C)C 5373AL [0,0,0,0,0,2|2,0,0]=4