0 B8R0.23 CC(C)O[C@@H](C)C(=O)O AT22894 [0,0,0,0,0,0|1,0,1]=2 1 B8R0.23 CN(C)C[C@H](N)C(=O)O 51291 [0,0,0,0,0,0|2,0,2]=4 2 B8R0.23 CN(C)C[C@H](N)C(=O)O D75181 [0,0,0,0,0,0|2,0,2]=4 3 B7R0.2 C=CC(=O)C=C(C)C F12626 [1,0,0,0,0,0|2,0,1]=4 4 B7R0.2 CN(C)\C=C(/Br)C=O AT21684 [1,0,0,0,0,0|2,0,0]=3 5 B7R0.2 C\C(C=O)=C\N(C)C F13117 [1,0,0,0,0,0|1,0,0]=2 6 B7R0.5 CCCC(=O)C(N)=O AC9508 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.6 CC(C)\C=C\[N+](=O)[O-] 72146 [1,0,0,0,0,0|1,0,1]=3 8 B7R0.6 CN(C)\C=C\[N+](=O)[O-] 29758 [1,0,0,0,0,0|2,0,1]=4 9 B9R0.11 CC(C)C[C@](C)(N)C(=O)O FD21917 [0,1,0,0,0,0|0,0,2]=3 10 B9R0.11 CC(C)C[C@](C)(O)C(=O)O C15677 [0,1,0,0,0,0|0,0,2]=3 11 B9R0.23 COC(=O)[C@@H](C)CN(C)C C80074 [0,1,0,0,0,0|1,0,2]=4 12 B9R0.39 CC(C)C[C@@H](CN)C(=O)O 28116 [0,1,0,0,0,0|0,0,2]=3 13 B9R0.39 CN(C)\C=C(/C#N)C(N)=O 77469 [0,1,0,0,0,0|2,0,1]=4 14 B9R0.39 CN[C@@H](CC(C)C)C(=O)O AT23631 [0,1,0,0,0,0|0,0,2]=3 15 B9R1.35 CC1=NSC(C(=O)O)=C1 AT21155 [0,0,0,1,0,0|2,0,1]=4 16 B9R1.35 CN1C=C(C(=O)O)N=N1 S10573 [0,0,0,1,0,0|3,0,0]=4 17 B9R1.35 CN1CC[C@H](C(=O)O)C1 P14492 [0,0,0,1,0,0|1,0,2]=4 18 B9R1.35 C[C@H]1CC[C@@H](C(=O)O)N1 AT11433 [0,0,0,1,0,0|1,0,1]=3 19 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 AC1030 [0,0,0,1,0,0|1,0,2]=4 20 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 S11069 [0,0,0,1,0,0|1,0,2]=4 21 B9R1.36 C[C@H]1CC(C)(C)NC1=O AT26047 [0,0,0,1,0,0|1,0,2]=4 22 B9R1.69 CC1=CC(Br)=COC1=O E71746 [0,0,0,1,0,0|1,0,2]=4 23 B9R1.164 CC1(O)CC(C(=O)O)C1 27418 [0,0,0,1,0,0|1,0,2]=4 24 B9R1.169 CC1(C)C[C@@]1(Br)C(=O)O AT12983 [0,0,0,1,0,0|1,0,2]=4 25 B9R1.169 CC1(C)C[C@@]1(F)C(=O)O AT12982 [0,0,0,1,0,0|1,0,2]=4 26 B9R1.169 CC1(C)C[C@]1(C)C(=O)O AT12979 [0,0,0,1,0,0|0,0,2]=3 27 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,0,0,0,1,0|3,0,0]=4 28 B7R0.16 CC(C)=C(Cl)C(=O)O A50965 [0,0,0,0,1,0|1,0,1]=3 29 B7R0.16 CC(C)[C@H](F)C(=O)O AT16244 [0,0,0,0,1,0|1,0,1]=3 30 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50387 [0,0,0,0,0,1|1,0,2]=4 31 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50388 [0,0,0,0,0,1|1,0,2]=4 32 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50389 [0,0,0,0,0,1|1,0,2]=4 33 B9R0.7 CC(C)COC(=O)C(=O)Cl S11943 [0,0,0,0,0,1|2,0,1]=4 34 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52003 [0,0,0,0,0,1|1,0,2]=4 35 B6R0.1 C\C(=C\CO)CO C92111 [2,0,0,0,0,0|1,0,1]=4 36 B6R0.4 C=C\C=C/C(=O)O C74528 [2,0,0,0,0,0|0,0,2]=4 37 B6R0.4 C=C\C=C\C(=O)O 35918 [2,0,0,0,0,0|0,0,2]=4 38 B6R0.4 CCNCC(=O)O T72729 [2,0,0,0,0,0|1,0,1]=4 39 B6R0.3 C=C(CC)C(=O)O 81925 [2,0,0,0,0,0|0,0,1]=3 40 B6R0.3 CC[C@H](S)C(=O)O F11548 [2,0,0,0,0,0|1,0,1]=4 41 B6R0.3 C[C@@H](CN)C(=O)O 32005 [2,0,0,0,0,0|1,0,1]=4 42 B6R0.3 C\C=C(/Cl)C(=O)O A50964 [2,0,0,0,0,0|1,0,0]=3 43 B8R0.12 CCC[C@](C)(N)C(=O)O AT19771 [1,1,0,0,0,0|0,0,2]=4 44 B8R0.12 CCC[C@](C)(N)C(=O)O D78558 [1,1,0,0,0,0|0,0,2]=4 45 B8R0.12 CCNC(C)(C)C(=O)O AT23404 [1,1,0,0,0,0|1,0,1]=4 46 B8R0.15 CCC[C@H](NC)C(=O)O AT16735 [1,1,0,0,0,0|0,0,2]=4 47 B8R0.15 CCC[C@H](NC)C(=O)O C15224 [1,1,0,0,0,0|0,0,2]=4 48 B8R0.15 CCC[C@H](OC)C(=O)O AC8429 [1,1,0,0,0,0|0,0,2]=4 49 B8R0.15 CCO[C@@H](CC)C(=O)O AC6373 [1,1,0,0,0,0|1,0,1]=4 50 B8R0.9 COC(=O)\C=C\C(C)C AC9583 [1,1,0,0,0,0|0,0,0]=2 51 B8R0.29 CC(C)(C)SCC(=O)O AT13960 [1,1,0,0,0,0|1,0,1]=4 52 B8R0.29 CC(C)(C)\C=C\B(O)O H10942 [1,1,0,0,0,0|1,0,1]=4 53 B8R0.18 CO[C@H](C(=O)O)C(C)C 96143 [0,1,0,0,1,0|0,0,1]=3 54 B8R0.18 CO[C@H](C(=O)O)C(C)C AC6556 [0,1,0,0,1,0|0,0,1]=3 55 B8R0.27 [2H]C(C)(C)[C@H](N)C(=O)O D99334 [0,1,0,0,1,0|1,0,1]=4 56 B8R0.37 CC(C)[C@](C)(N)C(=O)O F12276 [0,1,0,0,1,0|0,0,1]=3 57 B8R0.37 CC(C)[C@](C)(N)C(N)=O C16660 [0,1,0,0,1,0|1,0,1]=4 58 B8R0.37 CN(C)C(C)(C)C(=O)O D75124 [0,1,0,0,1,0|1,0,1]=4 59 B8R0.37 [2H]C([2H])(C(=O)O)C(C)C D98760 [0,1,0,0,1,0|1,0,1]=4 60 B8R0.37 [2H][C@@](N)(C(=O)O)C(C)C D97892 [0,1,0,0,1,0|1,0,1]=4 61 B10R0.93 CC(N)C(=O)NC(C)C(=O)O A12386 [0,1,0,0,0,1|1,0,1]=4 62 B10R0.93 CC(N)C(=O)N[C@@H](C)C(=O)O A12672 [0,1,0,0,0,1|1,0,1]=4 63 B10R0.44 CC[C@H](C)C\C(C)=C\C(=O)O C15343 [0,1,0,0,0,1|0,0,1]=3 64 B10R0.70 CC(C)=C[C@H](CN)CC(=O)O F19337 [0,1,0,0,0,1|0,0,2]=4 65 B10R0.70 CC(C)C[C@H](CN)CC(=O)O C14860 [0,1,0,0,0,1|0,0,2]=4 66 B10R0.32 CCOC(=O)C(=O)CC(C)C 25233 [0,2,0,0,0,0|1,0,1]=4 67 B10R0.37 COC(=O)C(=O)OC(C)(C)C S10647 [0,2,0,0,0,0|2,0,0]=4 68 B10R0.56 COC(=O)[C@@H](C)C(=O)C(C)C AC6438 [0,2,0,0,0,0|0,0,1]=3 69 B8R1.18 C[C@H]1CC(=O)N(C)C1 F18257 [1,0,0,1,0,0|1,0,1]=4 70 B8R1.5 O=C1CCCC=C1I 62778 [1,0,0,1,0,0|2,0,0]=4 71 B8R1.5 O=C1OCCC=C1Br AC2797 [1,0,0,1,0,0|1,0,0]=3 72 B8R1.7 CC(=O)C1=NCCC1 H10253 [1,0,0,1,0,0|2,0,0]=4 73 B8R1.7 O=C(O)[C@@H]1CCCS1 98590 [1,0,0,1,0,0|1,0,1]=4 74 B8R1.7 O=C(O)[C@@H]1CCCS1 98591 [1,0,0,1,0,0|1,0,1]=4 75 B8R1.23 C[C@H]1C[C@@H](C(=O)O)C1 37681 [1,0,0,1,0,0|0,0,2]=4 76 B8R1.35 O=[N+]([O-])\C=C\C1CC1 W18598 [1,0,0,1,0,0|1,0,1]=4 77 B10R1.13 C[C@@H]1CC[C@H](C(=O)O)CN1 C90710 [0,0,0,1,0,1|0,0,2]=4 78 B10R1.13 C[C@H]1CC[C@H](C(=O)O)CN1 F18655 [0,0,0,1,0,1|0,0,2]=4 79 B10R1.359 CC1(C)CN[C@H](C(=O)O)C1 AT21812 [0,0,0,1,0,1|0,0,2]=4 80 B10R1.359 CC1(C)CN[C@H](C(=O)O)C1 P11128 [0,0,0,1,0,1|0,0,2]=4 81 B10R1.59 CC1=CC(C)=C(C(=O)O)O1 AT17163 [0,0,0,1,0,1|1,0,1]=4 82 B10R1.59 CC1=CC(C)=C(C(=O)O)S1 AT16400 [0,0,0,1,0,1|1,0,1]=4 83 B10R1.59 CC1=CN(C)C=C1C(=O)O AT10393 [0,0,0,1,0,1|1,0,1]=4 84 B10R1.59 CC1=CN(C)N=C1C(=O)O AT14198 [0,0,0,1,0,1|2,0,0]=4 85 B10R1.59 C[C@H]1C[C@@H](C(=O)O)N(C)C1 P15810 [0,0,0,1,0,1|1,0,1]=4 86 B10R1.288 CC1(C)C[C@@H](C(=O)O)[C@@H]1N 59978 [0,1,0,1,0,0|0,0,2]=4 87 B10R1.566 CC1(C)CC(N)(C(=O)O)C1 D95204 [0,1,0,1,0,0|0,0,2]=4 88 B10R1.194 CC1=C(C(=O)O)CC[C@@H]1O 97942 [0,1,0,1,0,0|1,0,0]=3 89 B10R1.413 COC(=O)C1=CC(C)(C)C1 P12476 [0,1,0,1,0,0|0,0,0]=2 90 B10R1.113 CC1CC(C(=O)O)CCN1 88368 [0,1,0,1,0,0|0,0,2]=4 91 B10R1.113 C[C@H]1CNC[C@@H](C(=O)O)O1 F18898 [0,1,0,1,0,0|1,0,1]=4 92 B10R1.113 C[C@H]1CNC[C@@H](C(=O)O)O1 F18902 [0,1,0,1,0,0|1,0,1]=4 93 B10R2.357 O=C(O)[C@@H]1C[C@@H]2C[C@@H]2N1 P10629 [0,0,0,2,0,0|1,0,1]=4 94 B8R0.28 CC(C)C\C=C\C(=O)O 81164 [1,0,0,0,0,1|0,0,0]=2 95 B8R0.28 CC(C)C\C=C\C(N)=O 81121 [1,0,0,0,0,1|1,0,0]=3 96 B8R0.28 CN(C)C\C=C\C(N)=O D73436 [1,0,0,0,0,1|2,0,0]=4