0 B6R0.2 CC(=O)CC(=O)O DB01762 [0,0,0,0,0,0|1,0,1]=2 1 B6R0.2 CC(C)CC(=O)O DB03750 [0,0,0,0,0,0|0,0,0]=0 2 B6R0.2 CC(C)C[C@@H](C)N DB02107 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.2 CC(C)SC(=N)N DB04018 [0,0,0,0,0,0|3,0,0]=3 4 B6R0.2 CN(C)CC(=O)O DB02083 [0,0,0,0,0,0|1,0,0]=1 5 B6R0.2 NC(=O)CC(=O)O DB02649 [0,0,0,0,0,0|2,0,1]=3 6 B6R0.2 O=C(O)CC(=O)O DB02175 [0,0,0,0,0,0|2,0,1]=3 7 B6R0.2 O=C([O-])CC(=O)[O-] DB02201 [0,0,0,0,0,0|2,0,2]=4 8 B5R0.1 C=C(Br)CCO DB04592 [1,0,0,0,0,0|3,0,0]=4 9 B5R0.1 CC(=O)CCO DB04094 [1,0,0,0,0,0|2,0,0]=3 10 B5R0.1 CC(C)CCO DB02296 [1,0,0,0,0,0|0,0,1]=2 11 B5R0.1 CC(O)CCO DB14110 [1,0,0,0,0,0|1,0,1]=3 12 B5R0.1 CCCC(=O)O DB03568 [1,0,0,0,0,0|0,0,0]=1 13 B5R0.1 CCCC(N)=O DB02121 [1,0,0,0,0,0|1,0,0]=2 14 B5R0.1 CCSC(=N)N DB02234 [1,0,0,0,0,0|3,0,0]=4 15 B5R0.1 CC[Se]C(=N)N DB02589 [1,0,0,0,0,0|3,0,0]=4 16 B5R0.1 CN(C)CCO DB13352 [1,0,0,0,0,0|1,0,1]=3 17 B5R0.1 CSCC(=O)[O-] DB03517 [1,0,0,0,0,0|1,0,1]=3 18 B5R0.1 CSC[S@](C)=O DB02311 [1,0,0,0,0,0|3,0,0]=4 19 B5R0.1 C[C@H](O)CCO DB02202 [1,0,0,0,0,0|1,0,1]=3 20 B5R0.1 C[Se]CC(=O)[O-] DB03098 [1,0,0,0,0,0|1,0,1]=3 21 B5R0.1 C[Te]CC(=O)[O-] DB01918 [1,0,0,0,0,0|1,0,1]=3 22 B5R0.1 C\C=C\C(=O)O DB02074 [1,0,0,0,0,0|0,0,2]=3 23 B5R0.1 NCCC(=O)O DB03107 [1,0,0,0,0,0|1,0,0]=2 24 B5R0.1 NOCC(=O)O DB02079 [1,0,0,0,0,0|2,0,0]=3 25 B5R0.1 O=C(O)CCO DB03688 [1,0,0,0,0,0|1,0,0]=2 26 B7R0.2 CC(C)NC(=N)NO DB02143 [0,1,0,0,0,0|2,0,0]=3 27 B7R0.2 O=CN(O)CC(=O)O DB02109 [0,1,0,0,0,0|2,0,1]=4 28 B7R0.2 [C@H](N)(CS)CC(=O)O DB02780 [0,1,0,0,0,0|1,0,0]=2 29 B7R0.9 CC(C)OP(=O)(O)O DB03976 [0,1,0,0,0,0|2,0,0]=3 30 B7R0.9 C[C@H](O)CC(C)(C)O DB03564 [0,1,0,0,0,0|1,0,1]=3 31 B7R0.9 C[N+](C)(C)CC(=O)O DB04455 [0,1,0,0,0,0|1,0,0]=2 32 B7R0.9 O=C(O)CP(=O)(O)O DB02823 [0,1,0,0,0,0|3,0,0]=4 33 B7R0.16 CC(=O)[C@H](N)C(=O)O DB03915 [0,1,0,0,0,0|1,0,1]=3 34 B7R0.16 CC(C(=O)O)C(=O)O DB04183 [0,1,0,0,0,0|2,0,1]=4 35 B7R0.16 CC(C)C(=O)C(=O)O DB04074 [0,1,0,0,0,0|0,0,1]=2 36 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O DB03700 [0,1,0,0,0,0|1,0,0]=2 37 B7R0.16 NC(C(=O)O)C(=O)O DB02289 [0,1,0,0,0,0|2,0,1]=4 38 B7R0.16 [C@@H](N)(C(=O)O)[C@@H](C)N DB04804 [0,1,0,0,0,0|1,0,0]=2 39 B7R0.16 [C@H](C)(C(=O)O)N(C)C DB02167 [0,1,0,0,0,0|1,0,0]=2 40 B7R0.16 [C@H](C)(N)[C@@H](N)C(=O)O DB04802 [0,1,0,0,0,0|1,0,0]=2 41 B5R0.5 C=C(N)C(=O)O DB02688 [0,0,0,0,1,0|1,0,2]=4 42 B5R0.5 CC(=O)C(N)=O DB03578 [0,0,0,0,1,0|2,0,1]=4 43 B5R0.5 CC(=O)[C@@H](C)O DB04364 [0,0,0,0,1,0|2,0,0]=3 44 B5R0.5 CC(=O)[C@H](C)O DB02788 [0,0,0,0,1,0|2,0,0]=3 45 B5R0.5 CC(=[NH2+])C(=O)[O-] DB04212 [0,0,0,0,1,0|1,0,2]=4 46 B5R0.5 CC(C)C(=O)O DB02531 [0,0,0,0,1,0|0,0,0]=1 47 B5R0.5 C[C@@H](N)C(=O)O DB01786 [0,0,0,0,1,0|1,0,0]=2 48 B5R0.5 C[C@@H](O)C(=O)O DB03066 [0,0,0,0,1,0|1,0,0]=2 49 B5R0.5 C[C@H](O)[C@@H](C)O DB02418 [0,0,0,0,1,0|2,0,1]=4 50 B5R0.5 NC(=O)C(=O)O DB03940 [0,0,0,0,1,0|2,0,1]=4 51 B5R0.5 O=C(O)C(=O)O DB03902 [0,0,0,0,1,0|2,0,1]=4 52 B7R0.6 CC(=O)CCC(=O)O DB02239 [0,0,0,0,0,1|1,0,1]=3 53 B7R0.6 CC(=O)CCC(=O)[O-] DB13800 [0,0,0,0,0,1|1,0,2]=4 54 B7R0.6 CC(=O)NCC(=O)O DB02713 [0,0,0,0,0,1|1,0,1]=3 55 B7R0.6 CC(C)CCC(=O)O DB03993 [0,0,0,0,0,1|0,0,0]=1 56 B7R0.6 N=C(N)NCC(=O)O DB02751 [0,0,0,0,0,1|2,0,1]=4 57 B4R0.1 C=CC(=O)O DB02579 [2,0,0,0,0,0|0,0,2]=4 58 B4R0.1 CC(=O)C=O DB03587 [2,0,0,0,0,0|1,0,1]=4 59 B4R0.1 CCC(N)=O DB04161 [2,0,0,0,0,0|1,0,0]=3 60 B4R0.1 CC[C@@H](C)O DB02606 [2,0,0,0,0,0|1,0,1]=4 61 B4R0.1 CN(C)C=O DB01844 [2,0,0,0,0,0|1,0,0]=3 62 B4R0.1 C[C@@H](Cl)CCl DB01701 [2,0,0,0,0,0|2,0,0]=4 63 B4R0.1 C[C@@H](O)CO DB02159 [2,0,0,0,0,0|1,0,0]=3 64 B4R0.1 C[C@H](O)C=O DB03776 [2,0,0,0,0,0|1,0,0]=3 65 B4R0.1 C[C@H](O)CBr DB03335 [2,0,0,0,0,0|2,0,0]=4 66 B4R0.1 C[C@H](O)CO DB04349 [2,0,0,0,0,0|1,0,0]=3 67 B4R0.1 C[C@H](O)C[NH3+] DB02576 [2,0,0,0,0,0|2,0,0]=4 68 B4R0.1 NCC(N)=O DB03636 [2,0,0,0,0,0|2,0,0]=4 69 B4R0.1 O=C(O)CBr DB02198 [2,0,0,0,0,0|1,0,0]=3 70 B4R0.1 O=CC(=O)O DB04343 [2,0,0,0,0,0|1,0,1]=4 71 B4R0.2 CCCCN DB03659 [2,0,0,0,0,0|1,0,1]=4 72 B4R0.2 CCCCO DB02145 [2,0,0,0,0,0|0,0,1]=3 73 B4R0.2 COCCO DB02806 [2,0,0,0,0,0|1,0,1]=4 74 B4R0.2 C\C=C\C=O DB04381 [2,0,0,0,0,0|0,0,2]=4 75 B4R0.2 O=CCC=O DB03057 [2,0,0,0,0,0|1,0,1]=4 76 B4R0.2 OCCCO DB02774 [2,0,0,0,0,0|1,0,1]=4 77 B4R0.2 [C-]#[N+]CCC DB04050 [2,0,0,0,0,0|2,0,0]=4 78 B6R0.1 CCNC(=O)OC DB03919 [1,1,0,0,0,0|1,0,0]=3 79 B6R0.1 CCOC(=O)NC DB02856 [1,1,0,0,0,0|2,0,0]=4 80 B6R0.1 OC[C@@H](O)CSO DB01684 [1,1,0,0,0,0|2,0,0]=4 81 B6R0.3 C#C[C@H](N)C(=O)O DB04217 [1,1,0,0,0,0|0,0,2]=4 82 B6R0.3 C=C(NC)C(=O)O DB03920 [1,1,0,0,0,0|1,0,1]=4 83 B6R0.3 C=C[C@H](N)C(=O)O DB03214 [1,1,0,0,0,0|0,0,2]=4 84 B6R0.3 CC(C)[C@H](N)CO DB04383 [1,1,0,0,0,0|0,0,1]=3 85 B6R0.3 CCC(=O)C(=O)O DB04553 [1,1,0,0,0,0|0,0,1]=3 86 B6R0.3 CC[C@@H](C)C(=O)O DB03741 [1,1,0,0,0,0|0,0,0]=2 87 B6R0.3 CC[C@@H](N)C(=O)O DB04454 [1,1,0,0,0,0|0,0,0]=2 88 B6R0.3 C[C@H](CN)C(=O)[O-] DB03432 [1,1,0,0,0,0|1,0,1]=4 89 B6R0.3 C\C=C(/N)C(=O)O DB03720 [1,1,0,0,0,0|0,0,2]=4 90 B6R0.3 N[C@@H](C[NH3+])C(=O)O DB03320 [1,1,0,0,0,0|1,0,0]=3 91 B6R0.3 N[C@@H](C[SeH])C(=O)O DB02345 [1,1,0,0,0,0|1,0,0]=3 92 B6R0.3 N[C@H](CO)C(=O)O DB03929 [1,1,0,0,0,0|1,0,0]=3 93 B6R0.3 N[C@H](CS)C(=O)O DB03201 [1,1,0,0,0,0|1,0,0]=3 94 B6R0.3 O=C(O)C(=O)CO DB02951 [1,1,0,0,0,0|1,0,1]=4 95 B6R0.3 [C@H](C)(O)[C@H](N)CO DB01724 [1,1,0,0,0,0|1,0,1]=4 96 B6R0.3 [C@H](N)(CS)C(=N)O DB03275 [1,1,0,0,0,0|2,0,0]=4 97 B6R0.3 [NH3+][C@H](CCl)C(=O)[O-] DB01735 [1,1,0,0,0,0|1,0,1]=4 98 B6R0.4 CCCCB(O)O DB02664 [1,1,0,0,0,0|1,0,1]=4 99 B6R0.4 CCCCC(=O)O DB02406 [1,1,0,0,0,0|0,0,0]=2 100 B6R0.4 CCCOC(C)=O DB01670 [1,1,0,0,0,0|1,0,0]=3 101 B6R0.5 CC(C)(C)OC=O DB02768 [1,1,0,0,0,0|1,0,0]=3 102 B6R0.5 CCOP(=O)(O)O DB03822 [1,1,0,0,0,0|2,0,0]=4 103 B6R0.5 C[N+](C)(C)CC=O DB04401 [1,1,0,0,0,0|1,0,0]=3 104 B6R0.7 CC(C)(N)C(=O)O DB02952 [0,1,0,0,1,0|0,0,0]=2 105 B8R0.9 C(C)=C(/N)CCC(=O)O DB01699 [0,1,0,0,0,1|1,0,1]=4 106 B8R0.9 O=C(O)CCC(=O)CF DB02828 [0,1,0,0,0,1|1,0,1]=4 107 B8R0.9 [C@@H](N)(CC)CCC(=O)O DB04235 [0,1,0,0,0,1|1,0,0]=3 108 B8R0.23 CC(=O)N[C@@H](C)C(=O)O DB02518 [0,1,0,0,0,1|1,0,1]=4 109 B8R0.23 CC(C)CC(=O)C(=O)O DB03229 [0,1,0,0,0,1|0,0,0]=2 110 B8R0.23 CC(C)C[C@@H](N)C(=O)O DB01746 [0,1,0,0,0,1|0,0,0]=2 111 B8R0.23 CN(CC(=O)O)C(N)N DB02490 [0,1,0,0,0,1|2,0,0]=4 112 B8R0.2 CC(C)[C@@H](N)C(=O)NO DB02697 [0,2,0,0,0,0|0,0,0]=2 113 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O DB01739 [0,2,0,0,0,0|0,0,0]=2 114 B8R0.34 [C@@H](C)(O)C[C@](C)(O)CO DB01881 [0,2,0,0,0,0|1,0,1]=4 115 B8R0.27 [C@H](N)(C(=O)O)C(F)(F)F DB03794 [0,2,0,0,0,0|2,0,0]=4 116 B6R1.2 O=C1CCCO1 DB04699 [1,0,0,1,0,0|0,0,0]=2 117 B8R1.4 C[C@H]1CC=CC(=O)O1 DB14121 [0,1,0,1,0,0|2,0,0]=4 118 B8R1.40 [C@@H](C)(C=O)CC1CC1 DB03736 [0,1,0,1,0,0|1,0,1]=4