0 B9R1.35 CC1=NOC(C(=O)O)C1 4401685 [0,0,0,0,0,0|3,0,1]=4 1 B9R1.35 CN1CCC(C(=O)O)C1 4003798 [0,0,0,0,0,0|3,0,0]=3 2 B9R1.35 CN1CCC(C(=O)O)C1 4087795 [0,0,0,0,0,0|3,0,0]=3 3 B9R1.35 O=C1CC(C(=O)O)CN1 4002892 [0,0,0,0,0,0|2,0,2]=4 4 B8R1.7 CC(=O)C1CCCC1 4031395 [1,0,0,0,0,0|2,0,0]=3 5 B8R1.7 CC(=O)C1CCCO1 4075977 [1,0,0,0,0,0|2,0,0]=3 6 B8R1.7 O=C(O)C1CCCS1 4045536 [1,0,0,0,0,0|1,0,0]=2 7 B10R1.31 CCN1CCC(C(=O)O)C1 4016132 [0,1,0,0,0,0|3,0,0]=4 8 B10R1.359 O=C(O)C1CCS(=O)(=O)C1 4002071 [0,1,0,0,0,0|2,0,1]=4 9 B10R1.470 CN1CCC(C)(C(=O)O)C1 4002991 [0,1,0,0,0,0|3,0,0]=4 10 B8R0.8 C=CCSC(C)C(=O)O 4026797 [0,0,1,0,0,0|2,0,1]=4 11 B8R0.8 CCCNC(=O)C(=O)O 4027289 [0,0,1,0,0,0|2,0,1]=4 12 B8R0.8 CCCOC(C)C(=O)O 4020872 [0,0,1,0,0,0|2,0,0]=3 13 B8R0.9 CCN(C)CCC(=O)O 4027808 [0,0,1,0,0,0|3,0,0]=4 14 B8R0.9 CCN(C)CCC(=O)O 4089689 [0,0,1,0,0,0|3,0,0]=4 15 B8R0.9 CCS(=O)CCC(=O)O 4027513 [0,0,1,0,0,0|2,0,1]=4 16 B8R0.15 CCCC(NC)C(=O)O 4044041 [0,0,1,0,0,0|1,0,0]=2 17 B8R0.23 CC(C)OC(C)C(=O)O 4020867 [0,0,1,0,0,0|3,0,0]=4 18 B8R0.23 CC(CN(C)C)C(=O)O 4028170 [0,0,1,0,0,0|3,0,0]=4 19 B8R1.23 O=C(O)[C@H]1C[C@H](O)C1 4079353 [0,0,0,0,1,0|0,0,0]=1 20 B8R1.23 O=C1CC(C(=O)O)C1 4036673 [0,0,0,0,1,0|0,0,2]=3 21 B10R1.13 CC(=O)N1CCC(O)CC1 4032674 [0,0,0,0,0,1|3,0,0]=4 22 B10R1.13 CN1CCC(C(=O)O)CC1 4400177 [0,0,0,0,0,1|3,0,0]=4 23 B10R1.13 O=C1CCC(C(=O)O)CN1 4015789 [0,0,0,0,0,1|1,0,2]=4 24 B10R1.13 O=C1CNC(C(=O)O)CN1 4110533 [0,0,0,0,0,1|0,0,2]=3 25 B10R1.54 CN1CCC(CC(=O)O)C1 4004912 [0,0,0,0,0,1|3,0,0]=4 26 B10R1.113 CC(=O)N1CCCC(O)C1 4034617 [0,0,0,0,0,1|3,0,0]=4 27 B10R1.113 CN1CCNC(C(=O)O)C1 4142107 [0,0,0,0,0,1|2,0,0]=3 28 B10R1.113 CN1CCOC(C(=O)O)C1 4078099 [0,0,0,0,0,1|3,0,0]=4 29 B10R1.113 O=C(O)[C@@H]1CCC[C@@H](O)C1 4110383 [0,0,0,0,0,1|1,0,0]=2 30 B10R1.113 O=C(O)[C@@H]1CCC[C@H](O)C1 4110843 [0,0,0,0,0,1|1,0,0]=2 31 B7R0.3 CCCNC(C)CO 4027950 [1,0,1,0,0,0|1,0,1]=4 32 B7R0.4 C=CCNCC(C)C 4029119 [1,0,1,0,0,0|2,0,0]=4 33 B7R0.4 CC(C)CNCCO 4029069 [1,0,1,0,0,0|1,0,1]=4 34 B7R0.4 CCCOCC(=O)O 4020861 [1,0,1,0,0,0|1,0,0]=3 35 B7R0.4 CCCSCC(=O)O 4028731 [1,0,1,0,0,0|1,0,0]=3 36 B7R0.4 CCSCCC(=O)O 4028457 [1,0,1,0,0,0|2,0,0]=4 37 B7R0.5 CC(=O)N(C)CCO 4036108 [1,0,1,0,0,0|2,0,0]=4 38 B7R0.5 CCNC(C)C(N)=O 4030069 [1,0,1,0,0,0|1,0,0]=3 39 B7R0.5 CCNC(C)C(N)=O 4089759 [1,0,1,0,0,0|1,0,0]=3 40 B7R0.5 CCOC(C)C(=O)O 4020873 [1,0,1,0,0,0|1,0,0]=3 41 B7R0.5 CCSC(C)C(=O)O 4028492 [1,0,1,0,0,0|1,0,0]=3 42 B7R0.5 CNCC(C)C(=O)O 4043069 [1,0,1,0,0,0|2,0,0]=4 43 B7R0.6 CC(C)NCC(=O)O 4028411 [1,0,1,0,0,0|2,0,0]=4 44 B7R0.6 CC(C)OCC(=O)O 4020858 [1,0,1,0,0,0|2,0,0]=4 45 B7R0.6 CC(C)SCC(=O)O 4028613 [1,0,1,0,0,0|2,0,0]=4 46 B7R0.15 CCC(NC)C(N)=O 4029111 [1,0,1,0,0,0|1,0,0]=3 47 B7R0.15 CCC(OC)C(=O)O 4020880 [1,0,1,0,0,0|1,0,0]=3 48 B7R1.2 CC1CNC(=O)C1 4026755 [2,0,0,0,0,0|1,0,1]=4 49 B7R1.2 N[C@@H]1CC[C@H](O)C1 4037758 [2,0,0,0,0,0|2,0,0]=4 50 B9R0.42 CCC(=O)NC(C)C(=O)O 4026814 [0,1,1,0,0,0|1,0,1]=4 51 B9R1.22 CN1C[C@H](N)C[C@H]1CO 4036529 [1,1,0,0,0,0|1,0,1]=4 52 B9R1.11 CCC(=O)C1CCCC1 4026118 [1,1,0,0,0,0|2,0,0]=4 53 B9R1.11 CNC(=O)[C@@H]1CCCN1 4045592 [1,1,0,0,0,0|1,0,0]=3 54 B9R1.11 CNC(=O)[C@H]1CCCN1 4084126 [1,1,0,0,0,0|1,0,0]=3 55 B9R1.11 NNC(=O)C1CCCC1 3014983 [1,1,0,0,0,0|2,0,0]=4 56 B9R1.41 CN1CCC[C@H]1C(=O)O 4030671 [1,1,0,0,0,0|0,0,0]=2 57 B9R1.41 CN1CSC[C@H]1C(=O)O 4035601 [1,1,0,0,0,0|1,0,0]=3 58 B9R1.41 C[C@@H]1OCC[C@H]1C(=O)O 4085092 [1,1,0,0,0,0|2,0,0]=4 59 B9R1.163 CC1(C(=O)O)CCCC1 4043330 [1,1,0,0,0,0|1,0,0]=3 60 B9R1.163 CC1(C(=O)O)CCCN1 4039700 [1,1,0,0,0,0|0,0,0]=2 61 B9R1.163 CC1(C(=O)O)CCCO1 4018168 [1,1,0,0,0,0|1,0,0]=3 62 B9R1.163 CC1(C(=O)O)CCNC1 4031237 [1,1,0,0,0,0|2,0,0]=4 63 B9R1.163 C[C@]1(C(=O)O)CCCN1 4142037 [1,1,0,0,0,0|0,0,0]=2 64 B9R1.163 O=C(O)C1(O)CCCC1 4030817 [1,1,0,0,0,0|1,0,0]=3 65 B9R1.82 COC(=O)[C@H]1C[C@@H](N)C1 4046250 [0,1,0,0,1,0|1,0,0]=3 66 B9R1.82 COC(=O)[C@H]1C[C@H](N)C1 4047525 [0,1,0,0,1,0|1,0,0]=3 67 B11R1.21 CN1CC(C(=O)O)NCC1=O 4110537 [0,1,0,0,0,1|0,0,2]=4 68 B11R1.22 COC(=O)C1CNC(=O)CN1 4110534 [0,1,0,0,0,1|0,0,2]=4 69 B11R1.23 COC(=O)N1CCCC(O)C1 4029705 [0,1,0,0,0,1|2,0,0]=4 70 B11R1.74 C[C@@H]1C[C@@H](C(=O)O)NC(=S)N1 4140756 [0,1,0,0,0,1|1,0,1]=4 71 B11R1.225 COC(=O)[C@@H]1C[C@@H](N)CN1C 4036528 [0,2,0,0,0,0|1,0,0]=3 72 B11R1.225 COC(=O)[C@@H]1C[C@H](N)CN1C 4036527 [0,2,0,0,0,0|1,0,0]=3 73 B11R1.175 CN(C)[C@@H]1CN[C@H](C(=O)O)C1 4036541 [0,2,0,0,0,0|1,0,0]=3 74 B11R1.175 CN(C)[C@H]1CN[C@H](C(=O)O)C1 4036542 [0,2,0,0,0,0|1,0,0]=3 75 B9R1.6 O=C(O)C1=CCCOC1 4019307 [0,0,1,1,0,0|1,0,1]=4 76 B9R1.6 O=C(O)C1CCCCO1 4014945 [0,0,1,1,0,0|2,0,0]=4 77 B9R1.6 O=C(O)C1CCSCN1 4027710 [0,0,1,1,0,0|2,0,0]=4 78 B9R1.84 O=C(O)CCC1CCC1 4030352 [0,0,1,1,0,0|2,0,0]=4 79 B9R1.85 O=C(O)CSCC1CC1 4028705 [0,0,1,1,0,0|2,0,0]=4 80 B9R1.2 CC[C@@H]1C[C@H](O)CCN1 4073239 [1,0,0,0,0,1|1,0,1]=4 81 B9R1.13 O=C(O)CC1CCCN1 4004817 [1,0,0,0,0,1|0,0,0]=2 82 B9R1.13 O=C(O)CC1CCOC1 4004832 [1,0,0,0,0,1|2,0,0]=4 83 B9R1.13 O=C(O)CN1CCCC1 4088005 [1,0,0,0,0,1|2,0,0]=4 84 B9R1.13 O=C(O)CN1CCCC1 4401694 [1,0,0,0,0,1|2,0,0]=4 85 B11R1.20 O=C(O)CN1CCC(O)CC1 4013612 [0,0,0,0,0,2|2,0,0]=4 86 B11R1.497 CC(=O)N1CCNCC(O)C1 4085337 [0,0,0,0,0,2|2,0,0]=4