0 B7R0.9 CC(C)(C)CB(O)O C10943 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.9 C[N+](C)(C)CC(=O)O D85123 [0,0,0,0,0,0|0,0,0]=0 2 B6R0.2 CC(=O)CC(=O)[O-] T70807 [1,0,0,0,0,0|2,0,1]=4 3 B6R0.2 CC(C)CC(N)=O C75541 [1,0,0,0,0,0|2,0,0]=3 4 B6R0.2 CC(C)NC(N)=O 44261 [1,0,0,0,0,0|3,0,0]=4 5 B6R0.2 C[C@H](O)CC(=O)O C10552 [1,0,0,0,0,0|2,0,0]=3 6 B6R0.2 C[C@H](O)CN(C)C A11394 [1,0,0,0,0,0|1,0,2]=4 7 B6R0.2 NC(=O)CC(=O)O F20599 [1,0,0,0,0,0|3,0,0]=4 8 B6R0.5 C=CCC(C)(C)C T71314 [1,0,0,0,0,0|2,0,0]=3 9 B6R0.5 C=CC[N+](C)(C)C AC2497 [1,0,0,0,0,0|1,0,0]=2 10 B6R0.5 CC(C)(C)C=NO AR2360 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.5 CC(C)(C)CCI D86336 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.5 C[Si](C)(C)CCS 74594 [1,0,0,0,0,0|1,1,1]=4 13 B6R0.5 C[Si](C)(C)\C=C\I 12266 [1,0,0,0,0,0|2,0,1]=4 14 B8R0.24 COC(=O)CC(C)(C)Br A11663 [0,1,0,0,0,0|2,0,0]=3 15 B8R0.24 COC(=O)CC(C)(C)O C75882 [0,1,0,0,0,0|2,0,0]=3 16 B8R0.24 COC(=O)NC(C)(C)C A12376 [0,1,0,0,0,0|2,0,0]=3 17 B8R0.27 CC(C)(C)[C@H](N)C(=O)O C14699 [0,1,0,0,0,0|1,0,0]=2 18 B8R0.27 CC(C)(C)[C@H](O)C(=O)O 62402 [0,1,0,0,0,0|1,0,0]=2 19 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 31225 [0,1,0,0,0,0|2,0,0]=3 20 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 31227 [0,1,0,0,0,0|2,0,0]=3 21 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 56185 [0,1,0,0,0,0|2,0,0]=3 22 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 77791 [0,1,0,0,0,0|2,0,0]=3 23 B8R0.27 CC(C)(S)[C@H](N)C(=O)O I10039 [0,1,0,0,0,0|2,0,0]=3 24 B8R0.34 CC(C)(C#N)CC(=O)O AT13969 [0,1,0,0,0,0|1,0,1]=3 25 B8R0.34 CC(C)(CN)CC(=O)O C11406 [0,1,0,0,0,0|1,0,0]=2 26 B8R0.34 CCS(=O)(=O)CC(=O)O AC1450 [0,1,0,0,0,0|3,0,0]=4 27 B8R1.51 CC1(C)C=CC(=O)C1 S10959 [0,0,0,1,0,0|2,0,1]=4 28 B8R1.51 CC1(C)CCC(=O)C1 55299 [0,0,0,1,0,0|2,0,0]=3 29 B8R1.51 CC1(C)CCC(=O)N1 30720 [0,0,0,1,0,0|3,0,0]=4 30 B8R1.51 CC1(C)CCC(=O)O1 48435 [0,0,0,1,0,0|3,0,0]=4 31 B8R1.51 CC1(C)CN=C(N)C1 D79278 [0,0,0,1,0,0|3,0,0]=4 32 B8R1.51 CC1(C)CNC(=O)O1 90053 [0,0,0,1,0,0|3,0,0]=4 33 B8R1.51 CC1(C)COC(=O)C1 82056 [0,0,0,1,0,0|1,0,0]=2 34 B8R1.51 CC1(C)COC(=O)N1 38028 [0,0,0,1,0,0|2,0,0]=3 35 B8R1.51 CC1(C)COC(=S)N1 24281 [0,0,0,1,0,0|2,1,0]=4 36 B8R1.51 C[C@@]1(O)CNC(=O)C1 F18103 [0,0,0,1,0,0|3,0,0]=4 37 B8R1.77 O=C(O)C1CC1(F)Cl CS1218 [0,0,0,1,0,0|3,0,0]=4 38 B8R1.77 O=C(O)[C@H]1CC1(F)F P15788 [0,0,0,1,0,0|3,0,0]=4 39 B8R1.77 O=C(O)[C@H]1CC1(F)F P17160 [0,0,0,1,0,0|3,0,0]=4 40 B6R0.7 C=C(Br)[Si](C)(C)C A12026 [0,0,0,0,1,0|3,0,0]=4 41 B6R0.7 CC(=O)C(C)(C)N 71804 [0,0,0,0,1,0|3,0,0]=4 42 B6R0.7 CC(C)(C)C(=O)[O-] C71251 [0,0,0,0,1,0|1,0,1]=3 43 B6R0.7 CC(C)(Cl)C(=O)Cl S11011 [0,0,0,0,1,0|3,0,0]=4 44 B6R0.7 CC(C)(S)C(=O)O F17054 [0,0,0,0,1,0|2,0,0]=3 45 B6R0.7 C[C@H](O)C(C)(C)C D93306 [0,0,0,0,1,0|2,0,1]=4 46 B8R0.29 CC(=O)ONC(C)(C)C 77604 [0,0,0,0,0,1|3,0,0]=4 47 B8R0.29 CC(C)(N)CNC(N)=O 46044 [0,0,0,0,0,1|3,0,0]=4 48 B8R0.29 CC(C)(S)CCC(=O)O P19032 [0,0,0,0,0,1|2,0,0]=3 49 B8R0.29 CC(C)=CCC(C)(C)C D93076 [0,0,0,0,0,1|3,0,0]=4 50 B8R0.29 C[Si](C)(C)C#CC(=O)O C75665 [0,0,0,0,0,1|1,0,1]=3 51 B5R0.1 CN(C)CC=O D88083 [2,0,0,0,0,0|0,0,1]=3 52 B5R0.1 CN(C)CCO D93012 [2,0,0,0,0,0|0,0,2]=4 53 B5R0.1 CNCC(=O)[O-] F20742 [2,0,0,0,0,0|0,0,2]=4 54 B5R0.4 CC(C)(C)NO 77598 [2,0,0,0,0,0|2,0,0]=4 55 B5R0.4 CC(C)(F)CO P17817 [2,0,0,0,0,0|2,0,0]=4 56 B7R0.2 CC[C@H](C)CC(=O)O 63986 [1,1,0,0,0,0|1,0,0]=3 57 B7R0.2 CC[C@H](C)CC(C)=O A11862 [1,1,0,0,0,0|2,0,0]=4 58 B7R0.2 CC[C@H](N)CC(=O)O 51922 [1,1,0,0,0,0|2,0,0]=4 59 B7R0.2 CC[C@H](N)CC(=O)O 52000 [1,1,0,0,0,0|2,0,0]=4 60 B7R0.2 CC[C@H](O)CC(=O)O C14017 [1,1,0,0,0,0|2,0,0]=4 61 B7R0.2 COC(=O)C[C@H](C)N FD10418 [1,1,0,0,0,0|2,0,0]=4 62 B7R0.2 COC(=O)C[C@H](C)N S11691 [1,1,0,0,0,0|2,0,0]=4 63 B7R0.2 N[C@H](CO)CC(=O)O D95019 [1,1,0,0,0,0|2,0,0]=4 64 B7R0.2 N[C@H](CO)CC(=O)O F14029 [1,1,0,0,0,0|2,0,0]=4 65 B7R0.16 CC(C)[C@H](C)C(=O)O F17074 [1,1,0,0,0,0|1,0,0]=3 66 B7R0.16 CC(C)[C@H](C)C(=O)O I11272 [1,1,0,0,0,0|1,0,0]=3 67 B7R0.16 CC(C)[C@H](N)C(N)=O AC1523 [1,1,0,0,0,0|2,0,0]=4 68 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21039 [1,1,0,0,0,0|0,0,1]=3 69 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21040 [1,1,0,0,0,0|0,0,1]=3 70 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T70290 [1,1,0,0,0,0|2,0,0]=4 71 B7R0.8 C[Si](C)(C)CCON C14911 [1,1,0,0,0,0|1,0,1]=4 72 B7R0.8 C[Si](C)(C)\C=C\CO A12674 [1,1,0,0,0,0|1,0,1]=4 73 B7R0.11 CC(C)(CO)CCO W16131 [1,1,0,0,0,0|1,0,1]=4 74 B7R0.11 C[N+](C)(CF)CCO W18955 [1,1,0,0,0,0|0,0,1]=3 75 B7R0.11 C[N+](C)(CI)CCO F11952 [1,1,0,0,0,0|0,0,1]=3 76 B7R0.14 CC(C)(C)[C@@H](N)CO 39285 [1,1,0,0,0,0|1,0,1]=4 77 B7R0.13 C=CC(C)(C)C(=O)O F12167 [0,1,0,0,1,0|1,0,1]=4 78 B7R0.13 CC(=O)C(C)(C)CO Y13534 [0,1,0,0,1,0|2,0,0]=4 79 B7R0.13 CC(C)(C#N)C(=O)O 30621 [0,1,0,0,1,0|1,0,1]=4 80 B7R0.13 CC(C)(CN)C(=O)O D76726 [0,1,0,0,1,0|1,0,0]=3 81 B7R0.13 CC[C@](C)(N)C(=O)O 63927 [0,1,0,0,1,0|2,0,0]=4 82 B7R0.13 CC[C@](C)(N)C(=O)O F12073 [0,1,0,0,1,0|2,0,0]=4 83 B7R0.13 CC[C@](C)(O)C(=O)O D78565 [0,1,0,0,1,0|2,0,0]=4 84 B7R0.13 COC(C)(C)C(N)=O Y13489 [0,1,0,0,1,0|2,0,0]=4 85 B7R0.13 C[C@](Cl)(CCl)C(=O)O W18728 [0,1,0,0,1,0|2,0,0]=4 86 B7R0.13 C[C@](N)(CO)C(=O)O 64334 [0,1,0,0,1,0|2,0,0]=4 87 B9R0.21 COC(=O)C#C[Si](C)(C)C AC2403 [0,1,0,0,0,1|1,0,1]=4 88 B9R0.57 CC(C)(C)C[C@H](N)C(=O)O 51152 [0,1,0,0,0,1|1,0,0]=3 89 B9R0.22 CCC(C)(C)CC(=O)OC Y10558 [0,2,0,0,0,0|1,0,0]=3 90 B9R0.25 COC(=O)[C@@H](N)C(C)(C)C C16120 [0,2,0,0,0,0|1,0,0]=3 91 B9R0.25 COC(=O)[C@@H](N)C(C)(C)O 69603 [0,2,0,0,0,0|2,0,0]=4 92 B9R0.44 CCOC(=O)CC(C)(C)O O11777 [0,2,0,0,0,0|2,0,0]=4 93 B9R0.58 CCC[C@](C)(O)CC(=O)O A10594 [0,2,0,0,0,0|2,0,0]=4 94 B7R1.2 CN1CCC(=O)C1 64220 [1,0,0,1,0,0|1,0,1]=4 95 B7R1.2 C[C@@H]1CNC(=O)C1 P17327 [1,0,0,1,0,0|2,0,0]=4 96 B7R1.2 C[C@H]1COC(=O)N1 O10180 [1,0,0,1,0,0|2,0,0]=4 97 B7R1.2 C[C@H]1COC(=O)N1 W17357 [1,0,0,1,0,0|2,0,0]=4 98 B7R1.2 C[C@H]1COC(=O)O1 D77722 [1,0,0,1,0,0|2,0,0]=4 99 B7R1.2 N[C@@H]1COC(=O)C1 FD1175 [1,0,0,1,0,0|2,0,0]=4 100 B7R1.2 N[C@@H]1COC(=O)C1 W11179 [1,0,0,1,0,0|2,0,0]=4 101 B7R1.2 O=C1C[C@H](O)CO1 12464 [1,0,0,1,0,0|2,0,0]=4 102 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P12613 [1,0,0,1,0,0|1,0,0]=3 103 B7R1.12 C[C@H]1C[C@@H]1C(=O)O 72828 [1,0,0,1,0,0|1,0,0]=3 104 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS3201 [1,0,0,1,0,0|2,0,0]=4 105 B7R1.12 O=C(O)[C@H]1C[C@@H]1F P15680 [1,0,0,1,0,0|2,0,0]=4 106 B7R1.16 CC1(C)CC(=O)C1 P13045 [1,0,0,1,0,0|2,0,0]=4 107 B7R1.16 CC1(C)CC(=O)N1 D72853 [1,0,0,1,0,0|2,0,0]=4 108 B7R1.20 O=C(Cl)CC1CC1 P19146 [1,0,0,1,0,0|2,0,0]=4 109 B7R1.20 O=C(O)C[C@H]1CO1 P18471 [1,0,0,1,0,0|2,0,0]=4 110 B7R1.21 CC1(CCO)CC1 P14058 [1,0,0,1,0,0|1,0,1]=4 111 B9R1.10 CC1(C)CNC(=O)CN1 P16103 [0,0,0,1,0,1|2,0,0]=4 112 B9R1.51 CC(C)(C)C1CC(=O)C1 P17616 [0,0,0,1,0,1|2,0,0]=4 113 B9R1.164 CC1(C)C=C(C(=O)O)C1 37683 [0,0,0,1,0,1|1,0,1]=4 114 B9R1.164 CC1(C)CC(C(=O)O)C1 59979 [0,0,0,1,0,1|1,0,0]=3 115 B9R1.164 CC1(F)CC(C(=O)O)C1 P15017 [0,0,0,1,0,1|2,0,0]=4 116 B9R1.164 C[C@]1(F)C[C@H](C(=O)O)C1 91898 [0,0,0,1,0,1|2,0,0]=4 117 B9R1.164 C[C@]1(O)C[C@@H](C(=O)O)C1 P13567 [0,0,0,1,0,1|2,0,0]=4 118 B9R1.111 CC1([C@H](N)C(=O)O)CC1 P15964 [0,1,0,1,0,0|1,0,0]=3 119 B9R1.166 CC1(C)CN[C@@H]1C(=O)O P15974 [0,1,0,1,0,0|1,0,0]=3 120 B9R1.128 N#CC1(CC(=O)O)CC1 F30355 [0,1,0,1,0,0|1,0,1]=4 121 B9R1.128 O=C(O)CC1(CS)CC1 T71880 [0,1,0,1,0,0|1,0,0]=3 122 B9R1.171 CC1(CC(=O)[O-])COC1 66390 [0,1,0,1,0,0|1,0,1]=4 123 B9R1.171 NC1(CC(=O)O)CCC1 P17679 [0,1,0,1,0,0|2,0,0]=4 124 B9R1.171 O=C(O)CC1(F)COC1 D84906 [0,1,0,1,0,0|2,0,0]=4 125 B9R1.171 O=C(O)CC1(O)CCC1 72507 [0,1,0,1,0,0|2,0,0]=4 126 B9R2.139 O=C1CC2(CC2)CO1 P17493 [0,0,0,2,0,0|1,0,0]=3 127 B9R2.143 O=C(O)[C@H]1CC12CC2 P10290 [0,0,0,2,0,0|1,0,0]=3 128 B7R0.6 CC(C)=CCC(=O)O 24307 [1,0,0,0,0,1|1,0,0]=3 129 B7R0.6 C[S+](C)CCC(=O)O T70554 [1,0,0,0,0,1|1,0,0]=3 130 B9R0.56 CC(=O)OCC[N+](C)(C)C C74167 [0,0,0,0,0,2|1,0,0]=3 131 B9R0.56 CC(=O)SCC[Si](C)(C)C 74845 [0,0,0,0,0,2|2,0,0]=4