0 B6R0.2 C(C(=O)O)N(C)C D18801 [0,0,0,0,0,0|1,0,0]=1 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|2,0,0]=2 3 B6R0.2 C\C(N)=C/C(N)=S A18256 [0,0,0,0,0,0|2,1,1]=4 4 B5R0.1 C=CCC(=N)N V13123 [1,0,0,0,0,0|2,0,1]=4 5 B5R0.1 CCCC(=O)O B18853 [1,0,0,0,0,0|2,0,0]=3 6 B5R0.1 CNCC(=O)O S18803 [1,0,0,0,0,0|1,0,0]=2 7 B5R0.1 COCC(=N)N M13846 [1,0,0,0,0,0|2,0,0]=3 8 B5R0.1 CSCC(=N)N M13847 [1,0,0,0,0,0|2,0,0]=3 9 B5R0.1 N#CCC(N)=O C0404 [1,0,0,0,0,0|2,0,0]=3 10 B7R0.2 CC(C)C[C@H](N)CO L2031 [0,1,0,0,0,0|1,0,2]=4 11 B7R0.2 CCC(N)CC(=O)O A14449 [0,1,0,0,0,0|3,0,0]=4 12 B7R0.2 CCC(N)CC(=O)O A18198 [0,1,0,0,0,0|3,0,0]=4 13 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,1,0,0,0,0|3,0,0]=4 14 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,1,0,0,0,0|2,0,0]=3 15 B7R0.2 CN(C)C\C(N)=N/O D13680 [0,1,0,0,0,0|0,0,1]=2 16 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,1,0,0,0,0|3,0,0]=4 17 B7R0.2 N[C@H](CO)CC(=O)O A12916 [0,1,0,0,0,0|3,0,0]=4 18 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [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 B7R0.9 CC(C)(C)CC(=O)O B0283 [0,1,0,0,0,0|2,0,0]=3 21 B7R0.9 CC(C)(C)NC(N)=S B11521 [0,1,0,0,0,0|2,1,0]=4 22 B7R0.9 CC(C)(C)OC(N)=O B14424 [0,1,0,0,0,0|2,0,0]=3 23 B7R0.9 CC(C)(N)CC(=O)O A17650 [0,1,0,0,0,0|2,0,0]=3 24 B7R0.9 C[N+](C)(C)CC(=O)Cl C12709 [0,1,0,0,0,0|1,0,1]=3 25 B7R0.16 CC(C)[C@@H](Br)C(=O)O B8237 [0,1,0,0,0,0|2,0,0]=3 26 B7R0.16 CC(C)[C@@H](N)C(=O)O V6098 [0,1,0,0,0,0|2,0,0]=3 27 B7R0.16 CC(C)[C@H](Br)C(=O)O B8238 [0,1,0,0,0,0|2,0,0]=3 28 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [0,1,0,0,0,0|2,0,0]=3 29 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,1,0,0,0,0|3,0,0]=4 30 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,1,0,0,0,0|3,0,0]=4 31 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,1,0,0,0,0|3,0,0]=4 32 B7R1.2 CC1=CC(=O)NN1 M2903 [0,0,0,1,0,0|2,0,1]=4 33 B7R1.2 CN1CCC(O)C1 P6737 [0,0,0,1,0,0|1,0,2]=4 34 B7R1.2 CN1CC[C@H](O)C1 M19385 [0,0,0,1,0,0|1,0,2]=4 35 B7R1.2 CN1N=NC(N)=N1 M0383 [0,0,0,1,0,0|3,0,0]=4 36 B7R1.2 O=C1CCC(=O)C1 C13983 [0,0,0,1,0,0|3,0,0]=4 37 B7R1.2 O=C1CNC(=O)O1 O13300 [0,0,0,1,0,0|3,0,0]=4 38 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [0,0,0,1,0,0|3,0,0]=4 39 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,0,0,1,0,0|2,0,0]=3 40 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,0,0,1,0,0|2,0,0]=3 41 B7R1.2 O=C1C[C@H](O)CO1 H2611 [0,0,0,1,0,0|3,0,0]=4 42 B7R1.20 O=C(O)CC1CC1 C2235 [0,0,0,1,0,0|2,0,0]=3 43 B5R0.5 CC(=O)C(C)O A1243 [0,0,0,0,1,0|3,0,0]=4 44 B5R0.5 CC(Br)C(=O)O B18872 [0,0,0,0,1,0|3,0,0]=4 45 B5R0.5 CC(C)C(=N)N M12995 [0,0,0,0,1,0|2,0,0]=3 46 B5R0.5 CC(C)C(N)=O I11048 [0,0,0,0,1,0|1,0,0]=2 47 B5R0.5 CC(Cl)C(=O)Cl C18873 [0,0,0,0,1,0|3,0,0]=4 48 B5R0.5 CC(O)C(=N)N H13779 [0,0,0,0,1,0|3,0,0]=4 49 B5R0.5 CN(C)C(=N)N D13765 [0,0,0,0,1,0|1,0,0]=2 50 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [0,0,0,0,1,0|3,0,0]=4 51 B5R0.5 C[C@@H](N)C(=O)O A6086 [0,0,0,0,1,0|3,0,0]=4 52 B5R0.5 C[C@@H](O)C(=N)N H16733 [0,0,0,0,1,0|3,0,0]=4 53 B5R0.5 C[C@H](Cl)C(=O)O C4804 [0,0,0,0,1,0|3,0,0]=4 54 B5R0.5 C[C@H](N)C(N)=O A6327 [0,0,0,0,1,0|2,0,0]=3 55 B7R0.6 C(NC(C)=O)C(=O)O A1250 [0,0,0,0,0,1|3,0,0]=4 56 B7R0.6 CC(=O)CNC(C)=O O12675 [0,0,0,0,0,1|3,0,0]=4 57 B7R0.6 CN(C)CCC(=N)N D13681 [0,0,0,0,0,1|1,0,0]=2 58 B4R0.1 CC(=O)NO A3293 [2,0,0,0,0,0|2,0,0]=4 59 B4R0.1 CC(N)=NN A13105 [2,0,0,0,0,0|2,0,0]=4 60 B4R0.1 CCC(=N)N P12993 [2,0,0,0,0,0|1,0,0]=3 61 B4R0.1 CSC(=N)N M13864 [2,0,0,0,0,0|2,0,0]=4 62 B4R0.1 C[C@@H](N)CN D1041 [2,0,0,0,0,0|1,0,1]=4 63 B4R0.1 C[C@@H](N)CN D7317 [2,0,0,0,0,0|1,0,1]=4 64 B4R0.1 C[C@@H](O)CN A6198 [2,0,0,0,0,0|2,0,0]=4 65 B4R0.1 C[C@@H](O)CN A6198 [2,0,0,0,0,0|2,0,0]=4 66 B4R0.1 C[C@H](O)CN A5854 [2,0,0,0,0,0|2,0,0]=4 67 B4R0.1 N=C(N)CF F14053 [2,0,0,0,0,0|2,0,0]=4 68 B4R0.1 N=C(N)CN A17678 [2,0,0,0,0,0|1,0,0]=3 69 B4R0.1 NC(=O)NO H13275 [2,0,0,0,0,0|1,0,0]=3 70 B6R0.1 C=CC(=O)CCC H17062 [1,1,0,0,0,0|2,0,0]=4 71 B6R0.1 CCC\C(N)=N/O H14022 [1,1,0,0,0,0|1,0,1]=4 72 B6R0.1 CCOC(=O)CN A14488 [1,1,0,0,0,0|2,0,0]=4 73 B6R0.1 CNCC(=O)OC M5408 [1,1,0,0,0,0|1,0,0]=3 74 B6R0.1 COC\C(N)=N/O H13783 [1,1,0,0,0,0|1,0,1]=4 75 B6R0.1 N#CCC(=O)NN C5401 [1,1,0,0,0,0|2,0,0]=4 76 B6R0.3 CCC(C)C(=N)N M13845 [1,1,0,0,0,0|2,0,0]=4 77 B6R0.3 CCC(N)C(=O)O A2780 [1,1,0,0,0,0|2,0,0]=4 78 B6R0.3 CC[C@H](N)C(=O)O H17729 [1,1,0,0,0,0|2,0,0]=4 79 B6R0.3 CC[C@H](N)C(N)=O A3220 [1,1,0,0,0,0|1,0,0]=3 80 B6R0.3 CC[C@H](N)C(N)=O A3220 [1,1,0,0,0,0|1,0,0]=3 81 B6R0.4 CN(C)CCCN D2364 [1,1,0,0,0,0|0,0,1]=3 82 B6R0.4 COCCC(=N)N M13848 [1,1,0,0,0,0|2,0,0]=4 83 B6R0.4 NCCCC(=O)O A19243 [1,1,0,0,0,0|2,0,0]=4 84 B6R0.4 O=C(Cl)CCCCl C18875 [1,1,0,0,0,0|2,0,0]=4 85 B6R0.4 O=C([O-])CNCO S17161 [1,1,0,0,0,0|1,0,0]=3 86 B6R0.7 CC(C)(C)C(=N)N D12998 [0,1,0,0,1,0|2,0,0]=4 87 B6R0.7 CC(C)(C)C(=O)Cl P18804 [0,1,0,0,1,0|2,0,0]=4 88 B6R0.7 CC(C)(C)[S@@](N)=O M7186 [0,1,0,0,1,0|2,0,0]=4 89 B6R0.7 CC(C)(C)[S@](N)=O M7185 [0,1,0,0,1,0|2,0,0]=4 90 B6R0.7 CC(C)(C)[S@](N)=O M7185 [0,1,0,0,1,0|2,0,0]=4 91 B8R0.9 CN(C)CC\C(N)=N/O D13682 [0,1,0,0,0,1|0,0,1]=3 92 B8R0.23 CC(C)C[C@@H](N)C(=O)O L2808 [0,1,0,0,0,1|2,0,0]=4 93 B8R0.23 CC(C)C[C@@H](O)C(=O)O H12699 [0,1,0,0,0,1|2,0,0]=4 94 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,1,0,0,0,1|2,0,0]=4 95 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,1,0,0,0,1|2,0,0]=4 96 B8R0.23 CN(C)C(=N)NC(=N)N M2523 [0,1,0,0,0,1|1,0,1]=4 97 B8R0.23 CN(C)C(=N)NC(=N)N M2523 [0,1,0,0,0,1|1,0,1]=4 98 B8R0.29 CC(C)(C)[NH2+]CC(=O)Cl B12779 [0,1,0,0,0,1|2,0,0]=4 99 B8R0.29 CC(C)(C)[NH2+]CC(=O)O B13229 [0,1,0,0,0,1|2,0,0]=4 100 B8R0.29 CC(C)(N)CNC(N)=O A17904 [0,1,0,0,0,1|1,0,0]=3 101 B8R0.29 CC(C)(N)CNC(N)=O A17905 [0,1,0,0,0,1|1,0,0]=3 102 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O A6306 [0,2,0,0,0,0|2,0,0]=4 103 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O H12777 [0,2,0,0,0,0|2,0,0]=4 104 B8R0.2 COC(=O)[C@@H](N)C(C)C V7757 [0,2,0,0,0,0|2,0,0]=4 105 B8R0.24 CC(C)(C)OC(=O)CN G2443 [0,2,0,0,0,0|2,0,0]=4 106 B8R0.24 CC(C)(C)OC(=O)NO B12392 [0,2,0,0,0,0|2,0,0]=4 107 B8R0.27 CC(C)(C)C(N)C(=O)O B17745 [0,2,0,0,0,0|2,0,0]=4 108 B8R0.27 CC(C)(F)C(N)C(=O)O F13409 [0,2,0,0,0,0|2,0,0]=4 109 B6R1.2 CC1CCNC1 M17094 [1,0,0,1,0,0|1,0,1]=4 110 B6R1.2 N[C@@H]1CCNC1 A13883 [1,0,0,1,0,0|1,0,1]=4 111 B6R1.2 N[C@@H]1CCNC1 P6035 [1,0,0,1,0,0|1,0,1]=4 112 B6R1.2 N[C@H]1CCNC1 A6036 [1,0,0,1,0,0|1,0,1]=4 113 B6R1.2 O=C1CCSC1 T11319 [1,0,0,1,0,0|2,0,0]=4 114 B6R1.2 O=C1CC[NH2+]N1 P12961 [1,0,0,1,0,0|2,0,0]=4 115 B6R1.2 O=C1NCCO1 O11604 [1,0,0,1,0,0|2,0,0]=4 116 B6R1.3 NCCC1CC1 C14004 [1,0,0,1,0,0|1,0,1]=4 117 B6R1.3 NOCC1CC1 C2245 [1,0,0,1,0,0|2,0,0]=4 118 B6R1.11 CC(=O)C1CC1 C0960 [1,0,0,1,0,0|2,0,0]=4 119 B6R1.11 O=C(O)C1CC1 C1203 [1,0,0,1,0,0|2,0,0]=4 120 B6R1.4 CN1CCC1N A18235 [0,0,0,1,1,0|1,0,1]=4 121 B8R1.3 CN1CCC(=O)CC1 M3185 [0,0,0,1,0,1|1,0,0]=3 122 B8R1.3 CN1CCC(N)CC1 A7280 [0,0,0,1,0,1|1,0,1]=4 123 B8R1.3 CN1CCN(N)CC1 A0739 [0,0,0,1,0,1|2,0,0]=4 124 B8R1.3 O=C1CC[C@H](O)CN1 H14910 [0,0,0,1,0,1|2,0,0]=4 125 B8R1.77 CC1(C)CC1C(=O)O D2248 [0,0,0,1,0,1|2,0,0]=4 126 B8R1.77 CC1(C)C[C@@H]1C(=O)O T7829 [0,0,0,1,0,1|2,0,0]=4 127 B8R1.77 CC1(C)C[C@@H]1C(N)=O D2247 [0,0,0,1,0,1|1,0,0]=3 128 B8R1.18 CN1CC(=O)N=C1N C5652 [0,1,0,1,0,0|0,0,2]=4 129 B8R1.18 NN1CC(=O)NC1=O A4941 [0,1,0,1,0,0|1,0,1]=4 130 B8R1.43 NCC1CC1C(=O)O A12911 [0,1,0,1,0,0|2,0,0]=4 131 B8R1.54 N[C@H](C(=O)O)C1CC1 A12813 [0,1,0,1,0,0|2,0,0]=4