0 B9R1.35 CC1CCC(C(=O)O)C1 CS-0217541 [0,0,0,0,0,0|2,0,1]=3 1 B9R1.35 CN1CCC(C(=O)O)C1 CS-0058763 [0,0,0,0,0,0|3,0,0]=3 2 B9R1.35 C[C@@H]1CC[C@H](C(=O)O)O1 CS-0035602 [0,0,0,0,0,0|2,0,1]=3 3 B9R1.35 O=C(O)C1CC(Br)=NO1 CS-0335326 [0,0,0,0,0,0|4,0,0]=4 4 B9R1.35 O=C(O)[C@H]1CC[C@H](O)C1 CS-0340668 [0,0,0,0,0,0|1,0,2]=3 5 B9R1.35 O=C1C=C(C(=O)O)CC1 CS-0188012 [0,0,0,0,0,0|1,0,1]=2 6 B9R1.35 O=C1COC(C(=O)O)C1 CS-0627494 [0,0,0,0,0,0|2,0,0]=2 7 B9R1.35 O=C1NC(C(=O)O)=CS1 CS-0530108 [0,0,0,0,0,0|1,0,2]=3 8 B8R1.1 C=CC1CCC(=O)N1 CS-0315611 [1,0,0,0,0,0|1,0,0]=2 9 B8R1.1 C=C[C@@H]1COC(=O)C1 CS-B0325 [1,0,0,0,0,0|3,0,0]=4 10 B8R1.1 CCC1CCC(=O)O1 CS-W016608 [1,0,0,0,0,0|2,0,1]=4 11 B8R1.1 N#C[C@H]1CCC(=O)C1 CS-0476471 [1,0,0,0,0,0|2,0,1]=4 12 B8R1.1 O=C1CC[C@@H](CO)O1 CS-W002306 [1,0,0,0,0,0|1,0,1]=3 13 B8R1.1 O=C1CC[C@H](CBr)N1 CS-W020693 [1,0,0,0,0,0|1,0,1]=3 14 B8R1.7 CC(=O)C1CC=CC1 CS-0640323 [1,0,0,0,0,0|2,0,1]=4 15 B8R1.7 CC(=O)C1CCOC1 CS-W004273 [1,0,0,0,0,0|3,0,0]=4 16 B8R1.7 CC(=O)[C@@H]1CCCO1 CS-0444349 [1,0,0,0,0,0|2,0,1]=4 17 B8R1.7 N=C(N)C1CCCN1 CS-WAA0204 [1,0,0,0,0,0|2,0,1]=4 18 B10R1.31 NC[C@@H]1CC[C@H](C(=O)O)O1 CS-0652804 [0,1,0,0,0,0|2,0,1]=4 19 B10R1.58 CN1CC(C(=O)O)CC1=O CS-0072294 [0,1,0,0,0,0|2,0,0]=3 20 B8R0.8 [N-]=[N+]=NC[C@H](N)C(=O)O CS-0447698 [0,0,1,0,0,0|3,0,0]=4 21 B8R0.9 CC(=O)NNC(=O)CBr CS-M3073 [0,0,1,0,0,0|3,0,0]=4 22 B8R0.9 O=C(O)CNC(=O)CBr CS-0147668 [0,0,1,0,0,0|1,0,0]=2 23 B8R0.23 C[C@@H](CC(=O)O)C(=O)O CS-0035659 [0,0,1,0,0,0|2,0,0]=3 24 B8R0.23 NC(=O)C[C@H](N)C(=O)O CS-W018159 [0,0,1,0,0,0|3,0,0]=4 25 B10R2.357 [C@@H]12C[C@H](C(=O)O)N[C@@H]1C2 CS-0053616 [0,0,0,1,0,0|1,0,1]=3 26 B10R2.357 [C@H]12C[C@H]1C[C@@H](C(N)=O)N2 CS-0166608 [0,0,0,1,0,0|2,0,1]=4 27 B8R1.31 O=C(O)[C@@H]1CC[C@H]1O CS-0160090 [0,0,0,0,1,0|0,0,2]=3 28 B10R1.13 O=C(O)[C@@H]1CC[C@@H](O)CN1 CS-0138320 [0,0,0,0,0,1|0,0,2]=3 29 B10R1.13 O=C1CC[C@H](C(=O)O)NC1 CS-0324362 [0,0,0,0,0,1|0,0,0]=1 30 B10R1.54 CC1CCC(CC(=O)O)C1 CS-0524638 [0,0,0,0,0,1|2,0,1]=4 31 B10R1.113 CC(C)[C@@H]1COCC(=O)N1 CS-0098278 [0,0,0,0,0,1|2,0,1]=4 32 B10R1.113 C[C@@H]1CNC[C@H](C(=O)O)O1 CS-0926353 [0,0,0,0,0,1|2,0,1]=4 33 B7R0.4 CC(=O)CCCCO CS-0514254 [1,0,1,0,0,0|1,0,1]=4 34 B7R0.4 CCCCCC(N)=O CS-0128758 [1,0,1,0,0,0|1,0,1]=4 35 B7R0.5 C#CC[C@@H](N)C(=O)O CS-0158576 [1,0,1,0,0,0|0,0,2]=4 36 B7R0.5 N[C@H](CCS)C(=O)O CS-M1780 [1,0,1,0,0,0|0,1,0]=3 37 B7R0.6 CC(=O)NCC(C)O CS-0223956 [1,0,1,0,0,0|1,0,1]=4 38 B7R0.15 CCC(CC)C(=O)O CS-W004154 [1,0,1,0,0,0|1,0,1]=4 39 B7R0.15 CC[C@@H](CN)C(=O)O CS-0781938 [1,0,1,0,0,0|1,0,1]=4 40 B7R0.15 C\C=C(\CC)C(=O)O CS-0825044 [1,0,1,0,0,0|1,0,1]=4 41 B9R0.7 CC(C)CC[C@H](N)C(=O)O CS-0154246 [0,1,1,0,0,0|1,0,1]=4 42 B9R0.7 NC(CCC(=O)O)C(=O)O CS-W022635 [0,1,1,0,0,0|0,0,0]=2 43 B9R0.47 NCCSC[C@H](N)C(=O)O CS-0086292 [0,1,1,0,0,0|1,0,1]=4 44 B9R0.47 [C@H](N)(CCCCN)C(=O)O CS-W015322 [0,1,1,0,0,0|1,0,1]=4 45 B9R0.47 [N-]=[N+]=NCC[C@H](N)C(=O)O CS-0120777 [0,1,1,0,0,0|2,0,0]=4 46 B9R0.23 COC(=O)[C@@H](C)CC(=O)O CS-0376341 [0,1,1,0,0,0|2,0,0]=4 47 B9R0.48 CCCC(=O)NCC(=O)O CS-0059624 [0,1,1,0,0,0|0,0,0]=2 48 B9R0.64 CCS(=O)(=O)NCC(=O)O CS-0461838 [0,1,1,0,0,0|1,0,0]=3 49 B9R0.11 CC(N)(CC(=O)O)C(=O)O CS-0201902 [0,1,1,0,0,0|2,0,0]=4 50 B9R1.7 CCOC1CCC(=O)N1 CS-0527529 [1,1,0,0,0,0|1,0,1]=4 51 B9R1.125 C=CC1(C)CCC(=O)O1 CS-0697278 [1,1,0,0,0,0|2,0,0]=4 52 B9R1.132 CN1C(=O)CC[C@@H]1CO CS-0143902 [1,1,0,0,0,0|0,0,1]=3 53 B9R1.132 CN1C(=O)CC[C@H]1CO CS-0197567 [1,1,0,0,0,0|0,0,1]=3 54 B9R1.11 COC(=O)C1CCSC1 CS-0892084 [1,1,0,0,0,0|2,0,0]=4 55 B9R1.19 O=P(O)(O)C1CCCN1 CS-WAA0163 [1,1,0,0,0,0|1,0,1]=4 56 B9R1.41 CN1CSC[C@H]1C(=O)O CS-0714189 [1,1,0,0,0,0|1,0,1]=4 57 B9R1.163 CC1(C(=O)O)CCNC1 CS-0094056 [1,1,0,0,0,0|2,0,0]=4 58 B9R1.163 C[C@]1(C(=O)O)CCCN1 CS-M0572 [1,1,0,0,0,0|0,0,1]=3 59 B9R1.163 [2H]C1(C(=O)O)CCCN1 CS-0379990 [1,1,0,0,0,0|0,0,1]=3 60 B9R1.164 O=C(O)C1CS(=O)(=O)C1 CS-W023028 [0,1,0,0,1,0|2,0,0]=4 61 B11R1.22 COC(=O)C1CC=C(C)CC1 CS-0454553 [0,1,0,0,0,1|2,0,0]=4 62 B11R1.22 COC(=O)[C@@H]1CC[C@H](C)NC1 CS-M1591 [0,1,0,0,0,1|1,0,1]=4 63 B11R1.22 COC(=O)[C@H]1CC[C@@H](C)NC1 CS-M1590 [0,1,0,0,0,1|1,0,1]=4 64 B11R1.23 COC(=O)C1COCC(=O)C1 CS-0048960 [0,1,0,0,0,1|1,0,0]=3 65 B11R1.74 O=C1CC(=O)CC(C(=O)O)C1 CS-0063200 [0,1,0,0,0,1|1,0,0]=3 66 B11R1.730 O=C(O)C1CCCS(=O)(=O)C1 CS-W023148 [0,1,0,0,0,1|2,0,0]=4 67 B11R1.866 COC(=O)C1CCS(=O)(=O)C1 CS-0892086 [0,2,0,0,0,0|2,0,0]=4 68 B11R1.738 CC1(C(=O)O)CCS(=O)(=O)C1 CS-0529881 [0,2,0,0,0,0|2,0,0]=4 69 B9R1.110 N[C@H](C(=O)O)C1COC1 CS-0368615 [0,0,1,1,0,0|2,0,0]=4 70 B9R1.161 O=C(O)[C@@H]1C[C@H]1C(=O)O CS-0047742 [0,0,1,1,0,0|2,0,0]=4 71 B11R2.201 C12CCC(S1)C(=O)OC2=O CS-0654908 [0,1,0,1,0,0|1,0,1]=4 72 B7R1.12 C[C@H]1C[C@H]1C(=O)O CS-0368383 [0,0,0,0,2,0|1,0,1]=4 73 B7R1.12 [C@@H]1(C(=O)O)C[C@@H]1C CS-0049741 [0,0,0,0,2,0|1,0,1]=4 74 B9R0.4 NCCC[C@H](N)CC(=O)O CS-0539406 [0,0,1,0,0,1|1,0,1]=4 75 B9R1.13 NC(=O)C[C@H]1CCCN1 CS-0757957 [1,0,0,0,0,1|1,0,1]=4