0 B4R0.1 C#CC(C)Cl 6017AL [0,0,0,0,0,0|2,0,1]=3 1 B4R0.1 C=CB(O)O X3458 [0,0,0,0,0,0|4,0,0]=4 2 B4R0.1 CC(N)C#N V7482 [0,0,0,0,0,0|2,0,1]=3 3 B4R0.1 CC(S)CS 4476AL [0,0,0,0,0,0|1,1,1]=3 4 B4R0.1 O=CC(=O)[O-] 6895AF [0,0,0,0,0,0|2,0,1]=3 5 B4R0.1 O=CC(Cl)Cl 6817AF [0,0,0,0,0,0|2,0,0]=2 6 B4R0.1 OCC(Cl)Cl X3582 [0,0,0,0,0,0|2,0,2]=4 7 B3R0.1 C=CCF 0124AF [1,0,0,0,0,0|2,0,0]=3 8 B3R0.1 CC#CI 4962AL [1,0,0,0,0,0|1,0,2]=4 9 B3R0.1 FCCF 6901AE [1,0,0,0,0,0|2,0,1]=4 10 B3R0.1 F\C=C\Cl 3974AE [1,0,0,0,0,0|2,0,1]=4 11 B3R0.1 NCCN Y1426 [1,0,0,0,0,0|2,0,1]=4 12 B3R0.2 CC(=O)O O309 [1,0,0,0,0,0|1,0,1]=3 13 B3R0.2 CC(=O)[O-] E849 [1,0,0,0,0,0|1,0,1]=3 14 B3R0.2 O=C([O-])[O-] 8474AF [1,0,0,0,0,0|2,0,1]=4 15 B3R0.2 O=I(=O)[O-] 8775AF [1,0,0,0,0,0|3,0,0]=4 16 B3R0.2 O=[N+]([O-])[O-] 5376AF [1,0,0,0,0,0|3,0,0]=4 17 B3R0.2 O=[Si](O)O 8695AF [1,0,0,0,0,0|2,1,0]=4 18 B5R0.1 C#CCN(C)C 4830AL [0,1,0,0,0,0|2,0,1]=4 19 B5R0.1 CC(C)=CC=O 8071AJ [0,1,0,0,0,0|0,0,1]=2 20 B5R0.1 CC(C)CNN X2968 [0,1,0,0,0,0|1,0,1]=3 21 B5R0.1 CC(O)CNN 6211AD [0,1,0,0,0,0|2,0,1]=4 22 B5R0.1 C[C@H](N)CC#N 0475AC [0,1,0,0,0,0|2,0,1]=4 23 B5R0.1 C[C@H](O)CC#N 4512AA [0,1,0,0,0,0|2,0,1]=4 24 B5R0.3 C#CC(O)C=C 4300AD [0,1,0,0,0,0|2,0,1]=4 25 B5R0.3 C=CC(C)ON 4428AJ [0,1,0,0,0,0|2,0,0]=3 26 B5R0.3 C=C[C@@H](N)CO 3384AB [0,1,0,0,0,0|2,0,0]=3 27 B5R0.3 C=C\C(C)=C\C 6089AL [0,1,0,0,0,0|1,0,1]=3 28 B5R0.3 CC(CO)CBr Z3560 [0,1,0,0,0,0|0,0,2]=3 29 B5R0.3 CC[C@@H](C)CO 1205AL [0,1,0,0,0,0|0,0,2]=3 30 B5R0.3 CC[SiH](C)CC 8570AJ [0,1,0,0,0,0|1,1,1]=4 31 B5R0.3 CN[C@H](C)CO X7939 [0,1,0,0,0,0|0,0,2]=3 32 B5R0.3 COC(C)CN 8504AE [0,1,0,0,0,0|1,0,1]=3 33 B5R0.3 C[C@@H](CN)CO 1849AF [0,1,0,0,0,0|0,0,2]=3 34 B5R0.3 N#CC(Br)C=O 6842AC [0,1,0,0,0,0|1,0,1]=3 35 B5R0.3 N#CC(Cl)C=O 7527AB [0,1,0,0,0,0|1,0,1]=3 36 B5R0.3 NC(CO)CO V0534 [0,1,0,0,0,0|1,0,2]=4 37 B5R0.3 O=CC(O)CO 7054AF [0,1,0,0,0,0|1,0,0]=2 38 B5R0.3 OC(CI)CI 7596AB [0,1,0,0,0,0|2,0,1]=4 39 B5R0.4 C#CC(C)(C)Br Y9639 [0,1,0,0,0,0|1,0,1]=3 40 B5R0.5 CC(=O)C(C)N X5091 [0,1,0,0,0,0|1,0,0]=2 41 B5R0.5 CC(O)C(=O)O Y1768 [0,1,0,0,0,0|1,0,0]=2 42 B5R0.5 CN(C)C(=N)N 3681AL [0,1,0,0,0,0|2,0,0]=3 43 B5R0.5 C[C@H](O)[C@H](C)O H556 [0,1,0,0,0,0|1,0,2]=4 44 B5R0.5 O=C(O)C(=O)O 7152AB [0,1,0,0,0,0|2,0,1]=4 45 B5R1.2 BrC1CNC1 1820AC [0,0,0,1,0,0|2,0,1]=4 46 B5R1.2 FC1CNC1 W7888 [0,0,0,1,0,0|2,0,1]=4 47 B5R1.2 FC1COC1 8722AD [0,0,0,1,0,0|1,0,2]=4 48 B5R1.2 NC1CSC1 V9418 [0,0,0,1,0,0|1,1,1]=4 49 B5R1.3 ICC1CO1 1811AL [0,0,0,1,0,0|2,0,1]=4 50 B5R1.3 NNC1CC1 3561AA [0,0,0,1,0,0|2,0,0]=3 51 B5R1.5 CC1(C)CN1 8787AD [0,0,0,1,0,0|1,0,1]=3 52 B2R0.1 CC#N 0273AP [2,0,0,0,0,0|1,0,1]=4 53 B2R0.1 O=N[O-] R744 [2,0,0,0,0,0|2,0,0]=4 54 B4R0.2 C=C=CCC 4475AL [1,1,0,0,0,0|1,0,0]=3 55 B4R0.2 C=C\C=C/C 7414AL [1,1,0,0,0,0|1,0,1]=4 56 B4R0.2 CCC=NO 0148AQ [1,1,0,0,0,0|0,0,1]=3 57 B4R0.2 CCSCC E138 [1,1,0,0,0,0|1,0,1]=4 58 B4R0.2 CNCCBr 8487AH [1,1,0,0,0,0|1,0,1]=4 59 B4R0.2 CNCCF 1721AJ [1,1,0,0,0,0|1,0,1]=4 60 B4R0.2 CNCCF 8506AH [1,1,0,0,0,0|1,0,1]=4 61 B4R0.2 CSCCN 6224AD [1,1,0,0,0,0|1,0,1]=4 62 B4R0.2 C\C=C/CO 5583AB [1,1,0,0,0,0|0,0,2]=4 63 B4R0.2 C\C=C\CBr 8491AJ [1,1,0,0,0,0|1,0,1]=4 64 B4R0.2 NCCON 6473AB [1,1,0,0,0,0|2,0,0]=4 65 B4R0.3 C[N+](C)(C)C 0656AP [1,1,0,0,0,0|1,0,1]=4 66 B6R0.1 CC(CN)CCN 8800AC [0,2,0,0,0,0|1,0,1]=4 67 B6R0.1 CCNC(C)CO 8218AD [0,2,0,0,0,0|0,0,2]=4 68 B6R0.1 CCOC(C)CO 2072AL [0,2,0,0,0,0|0,0,2]=4 69 B6R0.1 CNCC(C)CN 8369AL [0,2,0,0,0,0|1,0,1]=4 70 B6R0.1 COC(=O)NC=O 3236AB [0,2,0,0,0,0|1,0,1]=4 71 B6R0.1 COC[C@H](C)CO 5230AC [0,2,0,0,0,0|0,0,2]=4 72 B6R0.2 CC(=O)CN(C)C 4784AD [0,2,0,0,0,0|1,0,0]=3 73 B6R0.2 CC(C)=CC(C)C 5316AL [0,2,0,0,0,0|1,0,0]=3 74 B6R0.2 O=C(O)CC(F)F Z1905 [0,2,0,0,0,0|2,0,0]=4 75 B6R0.3 C=C[C@@H](N)C(=O)O 7467AB [0,2,0,0,0,0|1,0,1]=4 76 B6R0.3 CC(=O)[C@@H](N)CO 5840AA [0,2,0,0,0,0|1,0,0]=3 77 B6R0.3 CC(C#N)N(C)C 5120AE [0,2,0,0,0,0|1,0,1]=4 78 B6R0.3 CC(C)\C(N)=N\O 4447AB [0,2,0,0,0,0|0,0,1]=3 79 B6R0.3 CN(C)C(=S)S[Na] 7050AF [0,2,0,0,0,0|1,1,0]=4 80 B6R0.3 C[C@H](CN)C(=O)O 0884AB [0,2,0,0,0,0|0,0,0]=2 81 B6R0.3 C[C@H](CO)C(=O)O 9932AA [0,2,0,0,0,0|0,0,0]=2 82 B6R0.3 C\C=C(/C)C(=O)Cl 3889AL [0,2,0,0,0,0|0,0,1]=3 83 B6R0.3 C\C=C(/C)C(C)C 9218AL [0,2,0,0,0,0|1,0,0]=3 84 B6R0.3 C\C=C(\C)C(C)C 7430AL [0,2,0,0,0,0|1,0,0]=3 85 B6R0.3 NC(CF)C(=O)O 8475AA [0,2,0,0,0,0|1,0,0]=3 86 B6R0.3 NCC(F)C(=O)O X2955 [0,2,0,0,0,0|1,0,0]=3 87 B6R0.3 N[C@@H](CO)C(=O)O Z6084 [0,2,0,0,0,0|1,0,0]=3 88 B6R0.3 O=C(O)C(Br)CF 0454AQ [0,2,0,0,0,0|1,0,0]=3 89 B6R0.4 CC(C)=CCCO 1893AC [0,2,0,0,0,0|0,0,2]=4 90 B6R0.5 CC(C)(O)CCN 8810AD [0,2,0,0,0,0|1,0,1]=4 91 B6R0.5 CCOC(C)(C)C 7559AF [0,2,0,0,0,0|1,0,1]=4 92 B6R0.8 CCC(Br)(Br)C=O 9986AL [0,2,0,0,0,0|1,0,0]=3 93 B6R0.7 CC(C)(O)C(=N)N 2722AB [0,2,0,0,0,0|1,0,0]=3 94 B6R0.7 C[C@H](N)C(C)(C)O 9159AH [0,2,0,0,0,0|1,0,1]=4 95 B6R1.2 CC1=CCCO1 0728AQ [0,1,0,1,0,0|1,0,1]=4 96 B6R1.3 C#CCC1CC1 Y1476 [0,1,0,1,0,0|1,0,1]=4 97 B6R1.5 C=C1CC(N)C1 7094AC [0,1,0,1,0,0|2,0,0]=4 98 B6R1.5 CC1CC(O)C1 0711AB [0,1,0,1,0,0|0,0,2]=4 99 B6R1.8 CCC1CC1N 1705AJ [0,1,0,1,0,0|1,0,1]=4 100 B6R1.9 CC1(C)CC1N 1319AJ [0,1,0,1,0,0|1,0,1]=4 101 B6R1.10 CC1(N)CSC1 3915AF [0,1,0,1,0,0|0,1,1]=4 102 B6R1.11 O=C(O)C1CO1 4445AJ [0,1,0,1,0,0|1,0,0]=3 103 B6R1.11 O=C(O)[C@@H]1CN1 9211AA [0,1,0,1,0,0|1,0,0]=3 104 B6R1.11 O=C(O)[C@H]1CN1 1874AC [0,1,0,1,0,0|1,0,0]=3 105 B6R1.11 [C@@H]1(C(=O)[O-])CO1 0147AF [0,1,0,1,0,0|1,0,0]=3 106 B6R1.4 NC1CCC1=O V9854 [0,1,0,1,0,0|1,0,0]=3 107 B6R1.6 ClCC1COC1 2027AJ [0,1,0,1,0,0|0,0,2]=4 108 B6R1.7 CC1(C=O)CC1 1659AL [0,1,0,1,0,0|0,0,0]=2 109 B6R1.7 CC1(CO)CC1 8973AD [0,1,0,1,0,0|0,0,2]=4 110 B6R1.7 NCC1(N)CC1 9517AH [0,1,0,1,0,0|1,0,1]=4 111 B6R1.7 NCC1(N)CC1 9518AH [0,1,0,1,0,0|1,0,1]=4