0 B9R1.35 O=C(O)C1=C[C@@H](Br)CC1 97959 [0,0,0,0,0,0|2,0,2]=4 1 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 P16423 [0,0,0,0,0,0|0,0,0]=0 2 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 P16433 [0,0,0,0,0,0|0,0,0]=0 3 B9R1.35 O=C(O)[C@@H]1C[C@H](Br)CN1 D83167 [0,0,0,0,0,0|1,0,0]=1 4 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 C10066 [0,0,0,0,0,0|0,0,0]=0 5 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 C10788 [0,0,0,0,0,0|0,0,0]=0 6 B8R1.7 CC(C)[C@@H]1CCCN1 P10190 [1,0,0,0,0,0|2,0,1]=4 7 B8R1.7 NC(=O)[C@@H]1CCCN1 F16286 [1,0,0,0,0,0|1,0,0]=2 8 B8R1.7 O=C(Cl)N1CCCC1 H10853 [1,0,0,0,0,0|3,0,0]=4 9 B8R1.7 O=C(O)[C@@H]1C=CCO1 60334 [1,0,0,0,0,0|1,0,2]=4 10 B8R1.7 O=C([O-])[C@@H]1CCCN1 D75182 [1,0,0,0,0,0|0,0,1]=2 11 B10R1.14 COC(=O)[C@@H]1C[C@@H](O)CN1 C10065 [0,1,0,0,0,0|0,0,0]=1 12 B10R1.14 COC(=O)[C@@H]1C[C@H](O)CN1 11344 [0,1,0,0,0,0|0,0,0]=1 13 B10R1.14 COC(=O)[C@@H]1C[C@H](O)CN1 C14224 [0,1,0,0,0,0|0,0,0]=1 14 B8R0.8 NCCC[C@H](N)C(=O)O A11694 [0,0,1,0,0,0|3,0,0]=4 15 B8R0.9 CC(=O)NC[C@@H](C)CN T70216 [0,0,1,0,0,0|3,0,0]=4 16 B8R0.9 NCC(=O)CCC(=O)O 27973 [0,0,1,0,0,0|0,0,2]=3 17 B8R0.9 NCC(=O)NCC(=O)O D90716 [0,0,1,0,0,0|1,0,2]=4 18 B8R0.23 C=C(C)C[C@H](N)C(=O)O A50369 [0,0,1,0,0,0|1,0,1]=3 19 B8R0.23 CC(C)C[C@H](Cl)C(=O)O E72665 [0,0,1,0,0,0|2,0,0]=3 20 B8R0.23 CC(C)C[C@H](Cl)C(=O)O T70718 [0,0,1,0,0,0|2,0,0]=3 21 B8R0.23 CC(C)C[C@H](N)C(N)=O D75125 [0,0,1,0,0,0|2,0,0]=3 22 B8R0.23 CC(C)C[C@H](N)C(N)=O FD21909 [0,0,1,0,0,0|2,0,0]=3 23 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] F11081 [0,0,1,0,0,0|1,0,2]=4 24 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] FD20029 [0,0,1,0,0,0|1,0,2]=4 25 B8R0.23 O=C(O)C[C@H](O)C(=O)O D91963 [0,0,1,0,0,0|2,0,1]=4 26 B8R0.28 CC(C)CCCC(=O)O D91448 [0,0,1,0,0,0|2,0,0]=3 27 B8R1.23 CC(=O)N1CC(N)C1 H10230 [0,0,0,0,1,0|3,0,0]=4 28 B10R1.13 C=C1CCC(C(=O)O)CC1 D87471 [0,0,0,0,0,1|2,0,1]=4 29 B10R1.13 CC1CCC(C(N)=O)CN1 32784 [0,0,0,0,0,1|3,0,0]=4 30 B10R1.13 NC(=O)[C@H]1CC[C@@H](N)CC1 E71699 [0,0,0,0,0,1|3,0,0]=4 31 B10R1.13 N[C@H]1CC[C@@H](C(=O)O)CC1 P11695 [0,0,0,0,0,1|2,0,0]=3 32 B10R1.113 N[C@H]1CCC[C@H](C(=O)O)C1 AT23431 [0,0,0,0,0,1|2,0,0]=3 33 B7R0.4 CCCC#CC(=O)O D90924 [1,0,1,0,0,0|1,0,1]=4 34 B7R0.4 CCOCCC(=O)O F11739 [1,0,1,0,0,0|2,0,0]=4 35 B7R0.4 NCCCCC(=O)O T70410 [1,0,1,0,0,0|0,0,0]=2 36 B7R0.4 O=C(O)CCCCO C72352 [1,0,1,0,0,0|1,0,0]=3 37 B7R0.5 CCCC(=O)C(=O)O T71973 [1,0,1,0,0,0|1,0,1]=4 38 B7R0.5 CCC[C@H](C)C(C)=O T72174 [1,0,1,0,0,0|2,0,0]=4 39 B7R0.5 CCC[C@H](N)C(=O)O 69024 [1,0,1,0,0,0|0,0,0]=2 40 B7R0.5 CCO[C@@H](C)C(=O)O AC6305 [1,0,1,0,0,0|1,0,0]=3 41 B7R0.5 C[C@@H](CCCl)C(=O)Cl AC1921 [1,0,1,0,0,0|2,0,0]=4 42 B7R0.5 N#CC[C@H](N)C(=O)O FD21131 [1,0,1,0,0,0|1,0,1]=4 43 B7R0.5 NCC[C@H](N)C(=O)O W10603 [1,0,1,0,0,0|1,0,0]=3 44 B7R0.5 N[C@@H](CCS)C(=O)O D90809 [1,0,1,0,0,0|0,1,0]=3 45 B7R0.6 CC(C)CCC(=O)Cl D91586 [1,0,1,0,0,0|2,0,0]=4 46 B7R0.6 CC(C)OCC(=O)O S10646 [1,0,1,0,0,0|2,0,0]=4 47 B7R0.6 NC(=O)CCC(=O)O H12054 [1,0,1,0,0,0|0,0,2]=4 48 B7R0.15 CN[C@@H](CO)C(=O)O F10793 [1,0,1,0,0,0|0,0,0]=2 49 B7R1.1 O=C[C@H]1CCNC1 D87588 [2,0,0,0,0,0|2,0,0]=4 50 B7R1.1 OC[C@H]1CCCN1 11149 [2,0,0,0,0,0|0,0,1]=3 51 B7R1.2 CC1CCC(O)C1 D76706 [2,0,0,0,0,0|1,0,1]=4 52 B9R0.7 C[C@@H](CCC(=O)O)C(=O)O D91481 [0,1,1,0,0,0|1,0,1]=4 53 B9R0.42 C[C@H](NC(=O)CN)C(=O)O FD21063 [0,1,1,0,0,0|1,0,1]=4 54 B9R0.29 CC[C@H](C)[C@H](NC)C(=O)O AT16720 [0,1,1,0,0,0|1,0,0]=3 55 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O C10312 [0,1,1,0,0,0|0,0,1]=3 56 B9R0.39 CN[C@@H](CC(C)C)C(=O)O FD21925 [0,1,1,0,0,0|1,0,0]=3 57 B9R0.11 CC(C)C[C@](C)(N)C(=O)O FD21916 [0,1,1,0,0,0|1,0,0]=3 58 B9R0.57 N[C@@H](CS(=O)(=O)O)C(=O)O FD21268 [0,1,1,0,0,0|2,0,0]=4 59 B9R0.79 NC(C(=O)O)C(O)C(=O)O D90978 [0,1,1,0,0,0|1,0,1]=4 60 B9R0.56 O=C(O)CNC[P@](=O)([O-])O H11392 [0,1,1,0,0,0|2,0,0]=4 61 B9R1.11 CNC(=O)C1CCCC1 D76478 [1,1,0,0,0,0|2,0,0]=4 62 B9R1.41 CN1CCC[C@H]1C(=O)O 89054 [1,1,0,0,0,0|0,0,0]=2 63 B9R1.163 C[C@@]1(C(=O)O)CCCN1 AT21800 [1,1,0,0,0,0|0,0,0]=2 64 B9R1.164 CC(=O)N1CC(C)(O)C1 D87457 [0,1,0,0,1,0|2,0,0]=4 65 B11R1.22 COC(=O)C1CCC(C)NC1 CS1674 [0,1,0,0,0,1|2,0,0]=4 66 B11R1.22 COC(=O)N1CCC(O)CC1 D75116 [0,1,0,0,0,1|2,0,0]=4 67 B11R1.22 COC(=O)[C@H]1CC[C@@H](N)CC1 V10028 [0,1,0,0,0,1|2,0,0]=4 68 B11R1.266 COC1CCCC(C(=O)O)C1 C16871 [0,1,0,0,0,1|1,0,0]=3 69 B11R1.644 CC1(C)C[C@@H](C(=O)O)NC1=O F15962 [0,2,0,0,0,0|1,0,1]=4 70 B9R1.6 C=C(O)[C@@H]1CNCCN1 P14234 [0,0,1,1,0,0|2,0,0]=4 71 B9R1.6 NC(=O)[C@@H]1CNCCN1 D82981 [0,0,1,1,0,0|2,0,0]=4 72 B9R1.6 O=C(O)[C@@H]1CNCCN1 65133 [0,0,1,1,0,0|1,0,0]=3 73 B9R1.6 O=C(O)[C@@H]1CNCCN1 65231 [0,0,1,1,0,0|1,0,0]=3 74 B9R1.6 O=C(O)[C@@H]1CNCCN1 AT10767 [0,0,1,1,0,0|1,0,0]=3 75 B9R1.6 O=C(O)[C@@H]1CNCCO1 77637 [0,0,1,1,0,0|2,0,0]=4 76 B9R1.33 O=C1OCCN1CCO W16065 [0,0,1,1,0,0|2,0,0]=4 77 B9R2.39 O=C1C[C@@H]2CC[C@H]1C2 44298 [1,0,0,1,0,0|2,0,0]=4 78 B7R0.16 CC(C)[C@H](Cl)C(=O)O C15445 [0,0,1,0,1,0|2,0,0]=4 79 B7R0.16 CC(C)[C@H]([15NH2])C(=O)O 41398 [0,0,1,0,1,0|1,0,0]=3 80 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O I10653 [0,0,1,0,1,0|1,0,0]=3 81 B7R1.12 CC1CC1C(=O)Cl 79530 [0,0,0,0,2,0|2,0,0]=4 82 B7R1.12 CC1CC1C(=O)O 79585 [0,0,0,0,2,0|1,0,0]=3 83 B7R1.12 CC1CC1C(N)=O CS1530 [0,0,0,0,2,0|2,0,0]=4 84 B9R1.13 O=C(Cl)CC1CCCC1 F11901 [1,0,0,0,0,1|2,0,0]=4