0 B6R0.2 C(C(=O)O)N(C)C D18801 [0,0,0,0,0,0|1,0,1]=2 1 B6R0.2 CC(C)=CC(=O)O D18784 [0,0,0,0,0,0|0,0,0]=0 2 B6R0.2 CC(C)CC(=N)N M13844 [0,0,0,0,0,0|2,0,2]=4 3 B6R0.2 C\C(N)=C/C(N)=S A18256 [0,0,0,0,0,0|2,1,0]=3 4 B5R0.1 CCCC(=O)O B18853 [1,0,0,0,0,0|0,0,2]=3 5 B5R0.1 CNCC(=O)O S18803 [1,0,0,0,0,0|1,0,1]=3 6 B5R0.1 C\C(I)=C\CI D16723 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.2 CCC(N)CC(=O)O A14449 [0,1,0,0,0,0|1,0,2]=4 8 B7R0.2 CCC(N)CC(=O)O A18198 [0,1,0,0,0,0|1,0,2]=4 9 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,1,0,0,0,0|1,0,2]=4 10 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,1,0,0,0,0|0,0,2]=3 11 B7R0.2 CN(C)C\C(N)=N/O D13680 [0,1,0,0,0,0|2,0,1]=4 12 B7R0.2 COC(=O)\C=C(\C)N A18843 [0,1,0,0,0,0|1,0,0]=2 13 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,1,0,0,0,0|1,0,2]=4 14 B7R0.2 N[C@H](CO)CC(=O)O A12916 [0,1,0,0,0,0|1,0,2]=4 15 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,1,0,0,0,0|1,0,2]=4 16 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,1,0,0,0,0|1,0,2]=4 17 B7R0.9 CC(C)(C)CC(=O)O B0283 [0,1,0,0,0,0|0,0,2]=3 18 B7R0.9 CC(C)(C)OC(N)=O B14424 [0,1,0,0,0,0|2,0,1]=4 19 B7R0.9 CC(C)(N)CC(=O)O A17650 [0,1,0,0,0,0|0,0,2]=3 20 B7R0.9 C[N+](C)(C)CC(=O)Cl C12709 [0,1,0,0,0,0|2,0,1]=4 21 B7R0.16 CC(C)[C@@H](Br)C(=O)O B8237 [0,1,0,0,0,0|0,0,2]=3 22 B7R0.16 CC(C)[C@@H](N)C(=O)O V6098 [0,1,0,0,0,0|0,0,2]=3 23 B7R0.16 CC(C)[C@H](Br)C(=O)O B8238 [0,1,0,0,0,0|0,0,2]=3 24 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [0,1,0,0,0,0|0,0,2]=3 25 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,1,0,0,0,0|1,0,2]=4 26 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,1,0,0,0,0|1,0,2]=4 27 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,1,0,0,0,0|1,0,2]=4 28 B7R1.2 CC1=CC(=O)NN1 M2903 [0,0,0,1,0,0|2,0,0]=3 29 B7R1.2 CC1=CC(Br)=CS1 B8084 [0,0,0,1,0,0|3,0,0]=4 30 B7R1.2 CC1=CC(N)=NO1 A0141 [0,0,0,1,0,0|3,0,0]=4 31 B7R1.2 O=C1CCC(=O)C1 C13983 [0,0,0,1,0,0|2,0,1]=4 32 B7R1.2 O=C1CNC(=O)O1 O13300 [0,0,0,1,0,0|3,0,0]=4 33 B7R1.2 O=C1CSC(=O)N1 T0472 [0,0,0,1,0,0|2,1,0]=4 34 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [0,0,0,1,0,0|1,0,2]=4 35 B7R1.2 O=C1C[C@H](O)CO1 H2611 [0,0,0,1,0,0|1,0,2]=4 36 B7R1.20 O=C(O)CC1CC1 C2235 [0,0,0,1,0,0|0,0,2]=3 37 B5R0.5 CC(=O)C(C)O A1243 [0,0,0,0,1,0|2,0,1]=4 38 B5R0.5 CC(Br)C(=O)O B18872 [0,0,0,0,1,0|1,0,1]=3 39 B5R0.5 CC(C)C(=N)N M12995 [0,0,0,0,1,0|2,0,1]=4 40 B5R0.5 CC(C)C(N)=O I11048 [0,0,0,0,1,0|1,0,1]=3 41 B5R0.5 CC(Cl)C(=O)Cl C18873 [0,0,0,0,1,0|2,0,1]=4 42 B5R0.5 CN(C)C(=N)N D13765 [0,0,0,0,1,0|3,0,0]=4 43 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [0,0,0,0,1,0|1,0,1]=3 44 B5R0.5 C[C@@H](N)C(=O)O A6086 [0,0,0,0,1,0|1,0,1]=3 45 B5R0.5 C[C@H](Cl)C(=O)O C4804 [0,0,0,0,1,0|1,0,1]=3 46 B5R0.5 C[C@H](N)C(N)=O A6327 [0,0,0,0,1,0|2,0,1]=4 47 B7R0.6 C(NC(C)=O)C(=O)O A1250 [0,0,0,0,0,1|1,0,1]=3 48 B7R0.6 CC(=O)CNC(C)=O O12675 [0,0,0,0,0,1|2,0,1]=4 49 B4R0.1 CC(=O)NO A3293 [2,0,0,0,0,0|2,0,0]=4 50 B4R0.1 C\C(N)=N\O H13104 [2,0,0,0,0,0|2,0,0]=4 51 B6R0.1 CNCC(=O)OC M5408 [1,1,0,0,0,0|1,0,1]=4 52 B6R0.3 CC(C)\C(N)=N\O H12994 [1,1,0,0,0,0|1,0,1]=4 53 B6R0.3 CCC(N)C(=O)O A2780 [1,1,0,0,0,0|0,0,2]=4 54 B6R0.3 CC[C@H](N)C(=O)O H17729 [1,1,0,0,0,0|0,0,2]=4 55 B6R0.3 CN(C)\C(N)=N/O A12817 [1,1,0,0,0,0|2,0,0]=4 56 B6R0.4 CC\C=C\C(=N)N P16911 [1,1,0,0,0,0|2,0,0]=4 57 B6R0.4 NCCCC(=O)O A19243 [1,1,0,0,0,0|0,0,2]=4 58 B6R0.7 CC(C)(C)C(=O)Cl P18804 [0,1,0,0,1,0|1,0,1]=4 59 B8R0.9 NCC(=O)CCC(=O)O A4094 [0,1,0,0,0,1|1,0,1]=4 60 B8R0.9 NCC(=O)CCC(=O)O A4094 [0,1,0,0,0,1|1,0,1]=4 61 B8R0.9 NCC(=O)NCC(=O)O G0812 [0,1,0,0,0,1|1,0,1]=4 62 B8R0.23 C=C(C)C(N)CC(=O)O A14655 [0,1,0,0,0,1|0,0,2]=4 63 B8R0.23 C=C(CC(=O)O)C(=O)O I18874 [0,1,0,0,0,1|2,0,0]=4 64 B8R0.23 CC(=O)C(N)CC(=O)O A14659 [0,1,0,0,0,1|1,0,1]=4 65 B8R0.23 CC(=O)O[C@@H](C)C(=O)O A18048 [0,1,0,0,0,1|1,0,1]=4 66 B8R0.23 CC(C)C[C@@H](N)C(=O)O L2808 [0,1,0,0,0,1|0,0,2]=4 67 B8R0.23 CC(C)C[C@@H](O)C(=O)O H12699 [0,1,0,0,0,1|0,0,2]=4 68 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,1,0,0,0,1|0,0,2]=4 69 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,1,0,0,0,1|0,0,2]=4 70 B8R0.29 CC(C)(C)[NH2+]CC(=O)O B13229 [0,1,0,0,0,1|0,0,2]=4 71 B8R0.2 CCC(C)C(=O)C(=O)O M13252 [0,2,0,0,0,0|0,0,1]=3 72 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O A6306 [0,2,0,0,0,0|0,0,2]=4 73 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O H12777 [0,2,0,0,0,0|0,0,2]=4 74 B8R0.2 COC(=O)[C@@H](N)C(C)C V7757 [0,2,0,0,0,0|0,0,2]=4 75 B8R0.5 CCO\C(N)=C\C(=O)O A15455 [0,2,0,0,0,0|1,0,0]=3 76 B8R0.16 CN\C(=C/[N+](=O)[O-])SC M2501 [0,2,0,0,0,0|1,0,1]=4 77 B8R0.24 CC(C)(C)OC(=O)NO B12392 [0,2,0,0,0,0|1,0,1]=4 78 B8R0.27 CC(C)(C)C(N)C(=O)O B17745 [0,2,0,0,0,0|0,0,2]=4 79 B8R0.27 CC(C)(F)C(N)C(=O)O F13409 [0,2,0,0,0,0|0,0,2]=4 80 B6R1.2 CC1=CON=C1 M14375 [1,0,0,1,0,0|1,0,1]=4 81 B6R1.2 O=C1C=CCC1 C18886 [1,0,0,1,0,0|1,0,0]=3 82 B6R1.2 O=C1C=CSN1 S19312 [1,0,0,1,0,0|2,0,0]=4 83 B6R1.2 O=C1NCCO1 O11604 [1,0,0,1,0,0|1,0,1]=4 84 B6R1.11 O=C(O)C1CC1 C1203 [1,0,0,1,0,0|0,0,2]=4 85 B8R1.3 CC1=CN=C(O)C=C1 H11434 [0,0,0,1,0,1|1,0,1]=4 86 B8R1.23 O=C1CC(C(=O)O)C1 O11072 [0,0,0,1,0,1|1,0,1]=4 87 B8R1.77 CC1(C)CC1C(=O)O D2248 [0,0,0,1,0,1|0,0,2]=4 88 B8R1.77 CC1(C)C[C@@H]1C(=O)O T7829 [0,0,0,1,0,1|0,0,2]=4 89 B8R1.1 O=CC1=CC(Br)=CO1 B8008 [0,1,0,1,0,0|1,0,1]=4 90 B8R1.4 CC1=CC(O)=NC=C1 H11433 [0,1,0,1,0,0|1,0,1]=4 91 B8R1.4 NC1=CC(=O)CCC1 A11848 [0,1,0,1,0,0|2,0,0]=4 92 B8R1.4 O=C1C=C(Cl)CCC1 C14310 [0,1,0,1,0,0|2,0,0]=4 93 B8R1.18 CC1=C(C)OC(=O)O1 D0822 [0,1,0,1,0,0|1,0,0]=3 94 B8R1.43 NCC1CC1C(=O)O A12911 [0,1,0,1,0,0|0,0,2]=4 95 B8R1.50 CC1=C(O)COC1=O H15815 [0,1,0,1,0,0|1,0,0]=3 96 B8R1.50 CC1=NOC(C)=C1Br B8044 [0,1,0,1,0,0|2,0,0]=4 97 B8R1.50 CC1=NOC(C)=C1N A18208 [0,1,0,1,0,0|2,0,0]=4 98 B8R1.50 CC1=NOC(N)=C1C A11501 [0,1,0,1,0,0|2,0,0]=4 99 B8R1.54 N[C@H](C(=O)O)C1CC1 A12813 [0,1,0,1,0,0|0,0,2]=4