0 B6R0.2 C(C(=O)O)N(C)C D18801 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.2 CC(C)=CC(=O)O D18784 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.2 CC(C)CC(=N)N M13844 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.1 CCCC(=O)O B18853 [1,0,0,0,0,0|2,0,0]=3 4 B5R0.1 CCC[C@H](C)O P4807 [1,0,0,0,0,0|1,0,2]=4 5 B5R0.1 CNCC(=O)O S18803 [1,0,0,0,0,0|3,0,0]=4 6 B5R0.1 COC[C@@H](C)O M5850 [1,0,0,0,0,0|3,0,0]=4 7 B5R0.1 COC[C@H](C)O M5856 [1,0,0,0,0,0|3,0,0]=4 8 B5R0.1 C\C(I)=C\CI D16723 [1,0,0,0,0,0|3,0,0]=4 9 B7R0.2 CC(C)C[C@H](N)CO L2031 [0,1,0,0,0,0|2,0,1]=4 10 B7R0.2 CCC(N)CC(=O)O A14449 [0,1,0,0,0,0|3,0,0]=4 11 B7R0.2 CCC(N)CC(=O)O A18198 [0,1,0,0,0,0|3,0,0]=4 12 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,1,0,0,0,0|3,0,0]=4 13 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,1,0,0,0,0|2,0,0]=3 14 B7R0.2 COC(=O)\C=C(\C)N A18843 [0,1,0,0,0,0|2,0,1]=4 15 B7R0.2 NCC(=O)O[AlH3](O)O A1184 [0,1,0,0,0,0|3,0,0]=4 16 B7R0.2 NCC(=O)O[AlH3](O)O A1184 [0,1,0,0,0,0|3,0,0]=4 17 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,1,0,0,0,0|3,0,0]=4 18 B7R0.2 N[C@H](CO)CC(=O)O A12916 [0,1,0,0,0,0|3,0,0]=4 19 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,1,0,0,0,0|3,0,0]=4 20 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,1,0,0,0,0|3,0,0]=4 21 B7R0.9 CC(C)(C)CC(=O)O B0283 [0,1,0,0,0,0|2,0,0]=3 22 B7R0.9 CC(C)(C)NC(N)=S B11521 [0,1,0,0,0,0|2,1,0]=4 23 B7R0.9 CC(C)(C)OC(N)=O B14424 [0,1,0,0,0,0|1,0,0]=2 24 B7R0.9 CC(C)(N)CC(=O)O A17650 [0,1,0,0,0,0|2,0,0]=3 25 B7R0.9 C[N+](C)(C)CC(=O)Cl C12709 [0,1,0,0,0,0|3,0,0]=4 26 B7R0.16 CC(C)[C@@H](Br)C(=O)O B8237 [0,1,0,0,0,0|2,0,0]=3 27 B7R0.16 CC(C)[C@@H](N)C(=O)O V6098 [0,1,0,0,0,0|2,0,0]=3 28 B7R0.16 CC(C)[C@H](Br)C(=O)O B8238 [0,1,0,0,0,0|2,0,0]=3 29 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [0,1,0,0,0,0|2,0,0]=3 30 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,1,0,0,0,0|3,0,0]=4 31 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,1,0,0,0,0|3,0,0]=4 32 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,1,0,0,0,0|3,0,0]=4 33 B7R1.2 O=C1CCC(=O)C1 C13983 [0,0,0,1,0,0|2,0,1]=4 34 B7R1.2 O=C1CNC(=O)O1 O13300 [0,0,0,1,0,0|2,0,1]=4 35 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [0,0,0,1,0,0|3,0,0]=4 36 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,0,0,1,0,0|3,0,0]=4 37 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,0,0,1,0,0|3,0,0]=4 38 B7R1.2 O=C1C[C@H](O)CO1 H2611 [0,0,0,1,0,0|3,0,0]=4 39 B7R1.20 O=C(O)CC1CC1 C2235 [0,0,0,1,0,0|2,0,0]=3 40 B5R0.5 CC(=O)C(C)O A1243 [0,0,0,0,1,0|1,0,0]=2 41 B5R0.5 CC(Br)C(=O)O B18872 [0,0,0,0,1,0|2,0,0]=3 42 B5R0.5 CC(C)C(=N)N M12995 [0,0,0,0,1,0|2,0,0]=3 43 B5R0.5 CC(C)C(N)=O I11048 [0,0,0,0,1,0|1,0,0]=2 44 B5R0.5 CC(Cl)C(=O)Cl C18873 [0,0,0,0,1,0|2,0,0]=3 45 B5R0.5 CC(O)C(=N)N H13779 [0,0,0,0,1,0|3,0,0]=4 46 B5R0.5 CN(C)C(=N)N D13765 [0,0,0,0,1,0|3,0,0]=4 47 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [0,0,0,0,1,0|2,0,0]=3 48 B5R0.5 C[C@@H](N)C(=O)O A6086 [0,0,0,0,1,0|2,0,0]=3 49 B5R0.5 C[C@@H](O)C(=N)N H16733 [0,0,0,0,1,0|3,0,0]=4 50 B5R0.5 C[C@H](Cl)C(=O)O C4804 [0,0,0,0,1,0|2,0,0]=3 51 B5R0.5 C[C@H](N)C(N)=O A6327 [0,0,0,0,1,0|2,0,0]=3 52 B5R0.5 O=C([O-])C(Cl)Cl S19114 [0,0,0,0,1,0|3,0,0]=4 53 B7R0.6 CC(=O)CNC(C)=O O12675 [0,0,0,0,0,1|2,0,1]=4 54 B4R0.1 CC(=O)NO A3293 [2,0,0,0,0,0|2,0,0]=4 55 B4R0.1 CCC(=N)N P12993 [2,0,0,0,0,0|2,0,0]=4 56 B4R0.1 CC[C@@H](C)O B4806 [2,0,0,0,0,0|0,0,2]=4 57 B4R0.1 CC[C@H](C)O B4805 [2,0,0,0,0,0|0,0,2]=4 58 B6R0.1 C=CC(=O)CCC H17062 [1,1,0,0,0,0|1,0,1]=4 59 B6R0.1 CCOC(=O)CN A14488 [1,1,0,0,0,0|0,0,0]=2 60 B6R0.1 CCO\C(C)=N/O H17707 [1,1,0,0,0,0|0,0,1]=3 61 B6R0.1 CNCC(=O)OC M5408 [1,1,0,0,0,0|2,0,0]=4 62 B6R0.3 CCC(N)C(=O)O A2780 [1,1,0,0,0,0|2,0,0]=4 63 B6R0.3 CC[C@H](N)C(=O)O H17729 [1,1,0,0,0,0|2,0,0]=4 64 B6R0.3 CC[C@H](N)C(N)=O A3220 [1,1,0,0,0,0|2,0,0]=4 65 B6R0.3 CC[C@H](N)C(N)=O A3220 [1,1,0,0,0,0|2,0,0]=4 66 B6R0.4 NCCCC(=O)O A19243 [1,1,0,0,0,0|2,0,0]=4 67 B6R0.4 O=C(Cl)CCCCl C18875 [1,1,0,0,0,0|2,0,0]=4 68 B6R0.7 CC(=O)C(F)(F)F T19014 [0,1,0,0,1,0|2,0,0]=4 69 B6R0.7 CC(C)(C)C(=N)N D12998 [0,1,0,0,1,0|2,0,0]=4 70 B6R0.7 CC(C)(C)C(=O)Cl P18804 [0,1,0,0,1,0|1,0,0]=3 71 B6R0.7 CC(C)(C)[S@@](N)=O M7186 [0,1,0,0,1,0|2,0,0]=4 72 B6R0.7 CC(C)(C)[S@](N)=O M7185 [0,1,0,0,1,0|2,0,0]=4 73 B6R0.7 CC(C)(C)[S@](N)=O M7185 [0,1,0,0,1,0|2,0,0]=4 74 B8R0.9 CC(C)OCC(O)CN A13250 [0,1,0,0,0,1|0,0,2]=4 75 B8R0.23 CC(C)C[C@@H](N)C(=O)O L2808 [0,1,0,0,0,1|2,0,0]=4 76 B8R0.23 CC(C)C[C@@H](O)C(=O)O H12699 [0,1,0,0,0,1|2,0,0]=4 77 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,1,0,0,0,1|2,0,0]=4 78 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,1,0,0,0,1|2,0,0]=4 79 B8R0.29 CC(C)(C)[NH2+]CC(=O)Cl B12779 [0,1,0,0,0,1|2,0,0]=4 80 B8R0.29 CC(C)(C)[NH2+]CC(=O)O B13229 [0,1,0,0,0,1|2,0,0]=4 81 B8R0.29 CC(C)(N)CNC(N)=O A17904 [0,1,0,0,0,1|2,0,0]=4 82 B8R0.29 CC(C)(N)CNC(N)=O A17905 [0,1,0,0,0,1|2,0,0]=4 83 B8R0.2 CCC(C)C(=O)C(=O)O M13252 [0,2,0,0,0,0|2,0,0]=4 84 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O A6306 [0,2,0,0,0,0|2,0,0]=4 85 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O H12777 [0,2,0,0,0,0|2,0,0]=4 86 B8R0.2 COC(=O)[C@@H](N)C(C)C V7757 [0,2,0,0,0,0|1,0,0]=3 87 B8R0.2 COC(=O)[C@@H](N)[C@@H](C)O T7815 [0,2,0,0,0,0|2,0,0]=4 88 B8R0.24 CC(C)(C)OC(=O)CN G2443 [0,2,0,0,0,0|0,0,0]=2 89 B8R0.24 CC(C)(C)OC(=O)NO B12392 [0,2,0,0,0,0|1,0,0]=3 90 B8R0.27 CC(C)(C)C(N)C(=O)O B17745 [0,2,0,0,0,0|2,0,0]=4 91 B8R0.27 CC(C)(F)C(N)C(=O)O F13409 [0,2,0,0,0,0|2,0,0]=4 92 B6R1.2 CC1CCNC1 M17094 [1,0,0,1,0,0|2,0,0]=4 93 B6R1.2 C[C@@H]1CCCN1 M7218 [1,0,0,1,0,0|1,0,1]=4 94 B6R1.2 C[C@H]1CCCN1 M3036 [1,0,0,1,0,0|1,0,1]=4 95 B6R1.2 O=C1C=CCC1 C18886 [1,0,0,1,0,0|1,0,1]=4 96 B6R1.2 O=C1CCSC1 T11319 [1,0,0,1,0,0|2,0,0]=4 97 B6R1.2 O=C1CC[NH2+]N1 P12961 [1,0,0,1,0,0|2,0,0]=4 98 B6R1.2 O=C1NCCO1 O11604 [1,0,0,1,0,0|1,0,0]=3 99 B6R1.10 CC1(C)COC1 D12729 [1,0,0,1,0,0|2,0,0]=4 100 B6R1.11 CC(=O)C1CC1 C0960 [1,0,0,1,0,0|1,0,0]=3 101 B6R1.11 O=C(O)C1CC1 C1203 [1,0,0,1,0,0|2,0,0]=4 102 B8R1.3 CN1CCC(=O)CC1 M3185 [0,0,0,1,0,1|2,0,0]=4 103 B8R1.3 O=C1CCC(O)CC1 H15821 [0,0,0,1,0,1|2,0,0]=4 104 B8R1.3 O=C1CC[C@H](O)CN1 H14910 [0,0,0,1,0,1|2,0,0]=4 105 B8R1.77 CC1(C)CC1C(=O)O D2248 [0,0,0,1,0,1|2,0,0]=4 106 B8R1.77 CC1(C)C[C@@H]1C(=O)O T7829 [0,0,0,1,0,1|2,0,0]=4 107 B8R1.77 CC1(C)C[C@@H]1C(N)=O D2247 [0,0,0,1,0,1|2,0,0]=4 108 B8R1.1 CCC1=NC(C)CN1 E1868 [0,1,0,1,0,0|2,0,0]=4 109 B8R1.1 O=C1C=C[C@H](CO)O1 H15822 [0,1,0,1,0,0|0,0,2]=4 110 B8R1.1 O=C1CC[C@@H](CBr)N1 B12676 [0,1,0,1,0,0|1,0,0]=3 111 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [0,1,0,1,0,0|1,0,0]=3 112 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [0,1,0,1,0,0|1,0,0]=3 113 B8R1.4 C[C@H]1CNC[C@@H](C)O1 D6725 [0,1,0,1,0,0|1,0,1]=4 114 B8R1.18 CC1=C(C)OC(=O)O1 D0822 [0,1,0,1,0,0|1,0,1]=4 115 B8R1.18 N[C@@H]1CC(=O)OC1=O A18191 [0,1,0,1,0,0|1,0,1]=4 116 B8R1.43 NCC1CC1C(=O)O A12911 [0,1,0,1,0,0|2,0,0]=4 117 B8R1.54 N[C@H](C(=O)O)C1CC1 A12813 [0,1,0,1,0,0|2,0,0]=4