0 B8R0.9 CCC(=O)CCC(=O)O SBB072628 [0,0,0,0,0,0|1,0,3]=4 1 B8R0.9 CNC(=O)CCC(=O)O SBB007999 [0,0,0,0,0,0|2,0,2]=4 2 B8R0.9 COC(=O)CCC(=O)O SBB061270 [0,0,0,0,0,0|2,0,2]=4 3 B8R0.9 NCC(=O)CCC(=O)O SBB003880 [0,0,0,0,0,0|2,0,2]=4 4 B8R0.9 NCC(=O)CCC(=O)O SBB071696 [0,0,0,0,0,0|2,0,2]=4 5 B7R0.3 C=CC(O)CCCC SBB008778 [1,0,0,0,0,0|2,0,1]=4 6 B7R0.4 C#CCCCC(=O)O SBB009090 [1,0,0,0,0,0|0,0,2]=3 7 B7R0.4 CCCCCC(=O)Cl SBB060011 [1,0,0,0,0,0|1,0,2]=4 8 B7R0.4 CCCCCC(=O)O SBB053586 [1,0,0,0,0,0|0,0,2]=3 9 B7R0.4 CCCCCC(C)=O SBB061125 [1,0,0,0,0,0|1,0,2]=4 10 B7R0.4 CCCCCC(N)=O SBB061056 [1,0,0,0,0,0|1,0,2]=4 11 B7R0.4 CCOCCC(=O)O SBB053607 [1,0,0,0,0,0|1,0,2]=4 12 B7R0.4 NCCCCC(=O)O SBB061559 [1,0,0,0,0,0|1,0,1]=3 13 B7R0.4 O=C(O)CCCCBr SBB061343 [1,0,0,0,0,0|1,0,1]=3 14 B7R0.4 O=C(O)CCCCCl SBB061215 [1,0,0,0,0,0|1,0,1]=3 15 B7R0.6 CC(=O)CCC(=O)O SBB040561 [1,0,0,0,0,0|1,0,2]=4 16 B7R0.6 CC(C)CCC(=O)O SBB065829 [1,0,0,0,0,0|1,0,1]=3 17 B7R0.6 N=C(N)NCC(=O)O SBB028198 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.6 NC(=S)NCC(=O)O SBB057116 [1,0,0,0,0,0|2,0,1]=4 19 B7R0.6 O=C(O)CCC(=O)O SBB040562 [1,0,0,0,0,0|2,0,1]=4 20 B9R0.7 NC(CCC(=O)O)C(=O)O SBB067835 [0,1,0,0,0,0|1,0,0]=2 21 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SBB006707 [0,1,0,0,0,0|1,0,0]=2 22 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SBB008782 [0,1,0,0,0,0|1,0,0]=2 23 B9R0.7 O=C(O)CCC(=O)C(=O)O SBB056419 [0,1,0,0,0,0|2,0,1]=4 24 B9R0.7 OC(=O)C(CCS(C)=O)N SBB012363 [0,1,0,0,0,0|3,0,0]=4 25 B9R0.7 [C@@H](N)(CCC(N)=O)C(=O)O SBB058732 [0,1,0,0,0,0|2,0,0]=3 26 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 SBB004222 [0,0,0,1,0,0|2,0,1]=4 27 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 SBB053386 [0,0,0,1,0,0|2,0,1]=4 28 B9R1.84 O=C(O)CCC1CCC1 SBB072391 [0,0,0,1,0,0|1,0,2]=4 29 B7R0.2 CCC(C)CC(=O)O SBB008180 [0,0,0,0,1,0|1,0,2]=4 30 B7R0.2 NC[C@@H](O)CC(=O)O SBB065945 [0,0,0,0,1,0|2,0,1]=4 31 B6R0.4 C#CCCC(=O)O SBB009121 [2,0,0,0,0,0|0,0,2]=4 32 B6R0.4 C=CCCC(=O)O SBB061214 [2,0,0,0,0,0|0,0,0]=2 33 B6R0.4 C=CCCC(C)=O SBB009089 [2,0,0,0,0,0|1,0,0]=3 34 B6R0.4 CC(=O)NCCN SBB028176 [2,0,0,0,0,0|2,0,0]=4 35 B6R0.4 CCCCC(=O)O SBB053585 [2,0,0,0,0,0|0,0,1]=3 36 B6R0.4 CCCCC(C)=O SBB061262 [2,0,0,0,0,0|1,0,1]=4 37 B6R0.4 CCCCC(N)=O SBB028169 [2,0,0,0,0,0|1,0,1]=4 38 B6R0.4 CCOCC(=O)O SBB069120 [2,0,0,0,0,0|1,0,1]=4 39 B6R0.4 CCSCC(=O)O SBB047288 [2,0,0,0,0,0|1,0,1]=4 40 B6R0.4 NCCCC(=O)O SBB028179 [2,0,0,0,0,0|0,0,0]=2 41 B6R0.4 O=C(Cl)CCCCl SBB060894 [2,0,0,0,0,0|2,0,0]=4 42 B6R0.4 O=C(O)CCCBr SBB065986 [2,0,0,0,0,0|1,0,0]=3 43 B6R0.6 C=CCCCCBr SBB054740 [2,0,0,0,0,0|1,0,1]=4 44 B6R0.6 C=CCCCCC SBB059882 [2,0,0,0,0,0|1,0,1]=4 45 B6R0.6 C=CCNCC=C SBB060901 [2,0,0,0,0,0|2,0,0]=4 46 B6R0.6 C=CCOCCO SBB060194 [2,0,0,0,0,0|1,0,1]=4 47 B6R0.6 C=CCSCC=C SBB060116 [2,0,0,0,0,0|2,0,0]=4 48 B8R0.5 CCCC(C)CC(=O)O SBB061321 [1,1,0,0,0,0|0,0,2]=4 49 B8R0.7 C#CCCCCC(=O)O SBB008797 [1,1,0,0,0,0|0,0,2]=4 50 B8R0.7 C=CCNCCC(N)=O SBB116743 [1,1,0,0,0,0|1,0,0]=3 51 B8R0.7 CC(=O)CCCOC=O SBB001557 [1,1,0,0,0,0|2,0,0]=4 52 B8R0.7 CCCCCCC(=O)O SBB053587 [1,1,0,0,0,0|0,0,2]=4 53 B8R0.7 CCCCSCC(=O)O SBB061205 [1,1,0,0,0,0|0,0,2]=4 54 B8R0.7 COCCOCC(=O)O SBB008497 [1,1,0,0,0,0|1,0,1]=4 55 B8R0.7 N#CCCNCC(=O)O SBB005852 [1,1,0,0,0,0|1,0,1]=4 56 B8R0.7 NCCCCCC(=O)O SBB015068 [1,1,0,0,0,0|0,0,2]=4 57 B8R0.7 O=C(O)CCCCCBr SBB065783 [1,1,0,0,0,0|0,0,2]=4 58 B8R0.7 O=C(O)CCNCCO SBB079386 [1,1,0,0,0,0|1,0,1]=4 59 B8R0.28 CC(=O)NCCC(=O)O SBB065847 [1,1,0,0,0,0|1,0,1]=4 60 B8R0.28 CC(C)CCCC(=O)O SBB072713 [1,1,0,0,0,0|0,0,2]=4 61 B8R0.28 N=C(N)SCCC(=O)O SBB065969 [1,1,0,0,0,0|2,0,0]=4 62 B8R0.28 NC(=O)COCC(=O)O SBB046438 [1,1,0,0,0,0|2,0,0]=4 63 B8R0.28 O=C(O)CCCC(=O)O SBB060277 [1,1,0,0,0,0|1,0,0]=3 64 B8R0.28 O=C(O)CNCC(=O)O SBB028457 [1,1,0,0,0,0|2,0,0]=4 65 B8R0.28 O=C(O)COCC(=O)O SBB058774 [1,1,0,0,0,0|2,0,0]=4 66 B8R0.28 O=C(O)CSCC(=O)O SBB056921 [1,1,0,0,0,0|2,0,0]=4 67 B8R0.28 O=C([O-])COCC(=O)O SBB060676 [1,1,0,0,0,0|2,0,0]=4 68 B8R0.28 OC(=O)CCCN(C)C SBB005767 [1,1,0,0,0,0|1,0,1]=4 69 B8R0.28 [NH+](C)(C)CCCC(=O)O SBB058463 [1,1,0,0,0,0|1,0,1]=4 70 B8R0.23 CC(C)C[C@@H](N)C(=O)O SBB006736 [1,1,0,0,0,0|1,0,1]=4 71 B8R0.23 CC(C)C[C@H](O)C(=O)O SBB065948 [1,1,0,0,0,0|1,0,1]=4 72 B8R0.23 NC(=O)CC(N)C(=O)O SBB058664 [1,1,0,0,0,0|1,0,1]=4 73 B8R0.23 NC(=O)C[C@@H](N)C(=O)O SBB058629 [1,1,0,0,0,0|1,0,1]=4 74 B8R0.29 CC(C)(N)CCC(=O)O SBB019066 [1,1,0,0,0,0|0,0,1]=3 75 B8R0.29 O=C(O)CCC(F)(F)F SBB051072 [1,1,0,0,0,0|2,0,0]=4 76 B10R0.98 NC(CCCC(=O)O)C(=O)O SBB000133 [0,1,0,0,0,1|1,0,0]=3 77 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O SBB015059 [0,1,0,0,0,1|1,0,0]=3 78 B10R0.43 CC(C)(CCC(=O)O)C(=O)O SBB008199 [0,2,0,0,0,0|2,0,0]=4 79 B10R0.93 NC(CC(F)C(=O)O)C(=O)O SBB087877 [0,2,0,0,0,0|1,0,0]=3 80 B10R0.26 C=CCS(=O)C[C@H](N)C(=O)O SBB066564 [0,2,0,0,0,0|2,0,0]=4 81 B8R1.1 N[C@@H]1C=C[C@H](CO)C1 SBB054869 [1,0,0,1,0,0|0,0,1]=3 82 B8R1.1 OC[C@@H]1CCC(=O)N1 SBB004302 [1,0,0,1,0,0|1,0,1]=4 83 B8R1.2 C=CC1CC=CCC1 SBB059892 [1,0,0,1,0,0|2,0,0]=4 84 B8R1.4 CC1=CC(=O)CCC1 SBB007736 [1,0,0,1,0,0|1,0,1]=4 85 B8R1.4 NC1=CC(=O)CCC1 SBB028190 [1,0,0,1,0,0|2,0,0]=4 86 B8R1.4 O=C1CCCC(=O)C1 SBB061546 [1,0,0,1,0,0|2,0,0]=4 87 B8R1.4 O=C1CCCC(=O)O1 SBB060010 [1,0,0,1,0,0|1,0,0]=3 88 B8R1.4 O=C1COCC(=O)O1 SBB060695 [1,0,0,1,0,0|2,0,0]=4 89 B8R1.4 O=C1CSCC(=O)O1 SBB085808 [1,0,0,1,0,0|2,0,0]=4 90 B8R1.7 O=C(O)C1C=CCN1 SBB053088 [1,0,0,1,0,0|1,0,0]=3 91 B8R1.7 O=C(O)C1CC=CC1 SBB008010 [1,0,0,1,0,0|0,0,2]=4 92 B8R1.7 O=C(O)C1CCCC1 SBB065782 [1,0,0,1,0,0|0,0,2]=4 93 B8R1.7 O=C(O)C1CCCO1 SBB004298 [1,0,0,1,0,0|1,0,1]=4 94 B8R1.7 O=C(O)C1CCNC1 SBB053378 [1,0,0,1,0,0|1,0,1]=4 95 B8R1.7 O=C(O)C1CCNC1 SBB069272 [1,0,0,1,0,0|1,0,1]=4 96 B8R1.7 O=C(O)C1CCOC1 SBB053083 [1,0,0,1,0,0|1,0,1]=4 97 B8R1.7 O=C(O)[C@H]1CCCN1 SBB006712 [1,0,0,1,0,0|1,0,1]=4 98 B8R1.7 O=C(O)[C@H]1CCNC1 SBB065825 [1,0,0,1,0,0|1,0,1]=4 99 B8R1.34 O=C(O)CC1CCC1 SBB050298 [1,0,0,1,0,0|0,0,2]=4 100 B8R1.23 C=C1CC(C(=O)O)C1 SBB053430 [1,0,0,1,0,0|1,0,1]=4 101 B8R1.77 CC1(C)CC1C(=O)O SBB053459 [1,0,0,1,0,0|1,0,1]=4 102 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 SBB028269 [0,0,0,1,0,1|0,0,2]=4 103 B10R1.31 OC(=O)[C@H]1CSC(CC)N1 SBB017044 [0,0,0,1,0,1|0,0,2]=4 104 B10R1.54 NC1=NN(CC(=O)O)C=C1 SBB021921 [0,0,0,1,0,1|1,0,1]=4 105 B10R1.118 [C@H]1(C)C[C@@H](C)C(=O)OC1=O SBB086230 [0,1,0,1,0,0|2,0,0]=4 106 B10R1.66 O=C(O)CCC1=CC=NO1 SBB013802 [0,1,0,1,0,0|0,0,2]=4 107 B10R1.66 O=C(O)CCN1C=CC=C1 SBB010274 [0,1,0,1,0,0|2,0,0]=4 108 B10R1.66 O=C(O)CCN1C=CC=N1 SBB047343 [0,1,0,1,0,0|1,0,1]=4 109 B10R1.66 O=C(O)CCN1C=CN=C1 SBB007368 [0,1,0,1,0,0|1,0,1]=4 110 B10R1.66 O=C(O)CCN1C=NC=N1 SBB007386 [0,1,0,1,0,0|1,0,1]=4 111 B10R1.66 OC(=O)CCC1=CC=CO1 SBB005449 [0,1,0,1,0,0|1,0,1]=4 112 B6R0.2 CC(O)CC(=O)O SBB065815 [1,0,0,0,1,0|1,0,1]=4 113 B6R0.2 NC(=O)CC(=O)O SBB049982 [1,0,0,0,1,0|1,0,1]=4 114 B6R0.3 CC[C@H](N)C(=O)O SBB053588 [0,0,0,0,2,0|0,0,2]=4 115 B6R0.3 NC(CO)C(=O)O SBB061655 [0,0,0,0,2,0|1,0,1]=4 116 B6R0.3 NCC(N)C(=O)O SBB060844 [0,0,0,0,2,0|1,0,1]=4 117 B6R0.3 OC(=O)[C@@H](CN)N SBB005812 [0,0,0,0,2,0|1,0,1]=4