0 B8R0.2 CCC(C)C(Br)C(=O)O SBB069132 [0,0,0,0,0,0|1,0,0]=1 1 B8R0.2 [C@H](C)(CC)[C@H](N)C(=O)O SBB037854 [0,0,0,0,0,0|0,0,0]=0 2 B8R0.2 [NH3+][C@H](C(=O)[O-])[C@H](C)OC SBB069865 [0,0,0,0,0,0|1,0,2]=3 3 B7R0.2 CCC(C)CC(=O)O SBB008180 [1,0,0,0,0,0|0,0,0]=1 4 B7R0.2 CCC(C)NC(N)=O SBB008605 [1,0,0,0,0,0|2,0,0]=3 5 B7R0.2 NC[C@@H](O)CC(=O)O SBB065945 [1,0,0,0,0,0|2,0,0]=3 6 B7R0.5 CCCC(Br)C(=O)O SBB065976 [1,0,0,0,0,0|1,0,0]=2 7 B7R0.5 CCCC(C)C(=O)O SBB065915 [1,0,0,0,0,0|1,0,0]=2 8 B7R0.5 CCCC(C)C(C)O SBB061491 [1,0,0,0,0,0|2,0,1]=4 9 B7R0.5 CCC[C@@H](N)C(=O)O SBB065919 [1,0,0,0,0,0|0,0,0]=1 10 B7R0.5 CC\C=C(/C)C(=O)O SBB069108 [1,0,0,0,0,0|1,0,2]=4 11 B7R0.5 CSC[C@H](N)C(=O)O SBB066379 [1,0,0,0,0,0|1,0,0]=2 12 B7R0.5 NC(CCO)C(=O)O SBB065734 [1,0,0,0,0,0|1,0,0]=2 13 B7R0.5 NC(CCS)C(=O)O SBB065757 [1,0,0,0,0,0|1,0,0]=2 14 B7R0.5 NCCC(N)C(=O)O SBB053580 [1,0,0,0,0,0|1,0,0]=2 15 B7R0.5 NCCC(N)C(=O)O SBB066000 [1,0,0,0,0,0|1,0,0]=2 16 B7R0.5 NCCC(O)C(=O)O SBB066010 [1,0,0,0,0,0|2,0,0]=3 17 B7R0.5 NCC[C@H](N)C(=O)O SBB003640 [1,0,0,0,0,0|1,0,0]=2 18 B7R0.5 OC(=O)[C@H](CC=C)N SBB006743 [1,0,0,0,0,0|0,0,2]=3 19 B7R0.10 OC[C@H]([C@@H](C)CC)N SBB027248 [1,0,0,0,0,0|0,0,1]=2 20 B7R0.16 CC(C(=O)O)N(C)C SBB046579 [1,0,0,0,0,0|2,0,0]=3 21 B7R0.16 CC(C)C(N)C(N)=O SBB017492 [1,0,0,0,0,0|1,0,0]=2 22 B7R0.16 CC(C)[C@@H](N)C(=O)O SBB006709 [1,0,0,0,0,0|0,0,0]=1 23 B7R0.16 CC(C)[C@@H](O)C(=O)O SBB053572 [1,0,0,0,0,0|1,0,0]=2 24 B7R0.16 CC(C)[C@H](Br)C(=O)O SBB065818 [1,0,0,0,0,0|1,0,0]=2 25 B7R0.16 CC(C)[C@H](N)C(N)=O SBB056426 [1,0,0,0,0,0|1,0,0]=2 26 B7R0.16 CC(O)C(N)C(=O)O SBB061654 [1,0,0,0,0,0|1,0,0]=2 27 B9R0.27 C=C(OC)C(N)C(=O)OC SBB059282 [0,1,0,0,0,0|1,0,2]=4 28 B9R0.27 CC[C@H](C)[C@H](N)C(=O)OC SBB010304 [0,1,0,0,0,0|0,0,0]=1 29 B9R0.27 COC(=O)C(N)C(=O)OC SBB054110 [0,1,0,0,0,0|2,0,1]=4 30 B9R0.79 CC(C(=O)O)[C@H](N)C(=O)O SBB067433 [0,1,0,0,0,0|1,0,1]=3 31 B9R1.41 CN1CCCC1C(=O)O SBB108828 [0,0,0,1,0,0|2,0,0]=3 32 B9R0.42 COC(=O)C[C@H](N)C(=O)O SBB065788 [0,0,0,0,0,1|2,0,1]=4 33 B6R0.1 CCCC(C)CO SBB061282 [2,0,0,0,0,0|1,0,1]=4 34 B6R0.1 CCC\C(N)=N/O SBB028173 [2,0,0,0,0,0|1,0,1]=4 35 B6R0.1 CNC(C)CCO SBB046542 [2,0,0,0,0,0|1,0,1]=4 36 B6R0.2 CC(=O)CC(C)C SBB060384 [2,0,0,0,0,0|1,0,0]=3 37 B6R0.2 CC(C)=CC(=O)O SBB065769 [2,0,0,0,0,0|0,0,2]=4 38 B6R0.2 CC(C)CB(O)O SBB062832 [2,0,0,0,0,0|1,0,1]=4 39 B6R0.2 CC(C)CC(=O)Cl SBB040623 [2,0,0,0,0,0|1,0,0]=3 40 B6R0.2 CC(C)CC(C)O SBB061337 [2,0,0,0,0,0|1,0,1]=4 41 B6R0.2 CC(C)CC(N)=O SBB028167 [2,0,0,0,0,0|1,0,0]=3 42 B6R0.2 CC(O)CC(=O)O SBB065815 [2,0,0,0,0,0|1,0,0]=3 43 B6R0.2 CN(C)CC(=O)O SBB065779 [2,0,0,0,0,0|1,0,0]=3 44 B6R0.2 [NH+](C)(C)CC(=O)O SBB061663 [2,0,0,0,0,0|1,0,0]=3 45 B6R0.4 C#CCCC(=O)O SBB009121 [2,0,0,0,0,0|0,0,2]=4 46 B6R0.4 C=CCCC(=O)O SBB061214 [2,0,0,0,0,0|0,0,2]=4 47 B6R0.4 CCCCC(=O)O SBB053585 [2,0,0,0,0,0|0,0,0]=2 48 B6R0.4 CCCCC(C)=O SBB061262 [2,0,0,0,0,0|1,0,0]=3 49 B6R0.4 CCCCC(C)O SBB061290 [2,0,0,0,0,0|1,0,1]=4 50 B6R0.4 CCCCC(N)=O SBB028169 [2,0,0,0,0,0|1,0,0]=3 51 B6R0.4 CCCNC(N)=O SBB028174 [2,0,0,0,0,0|2,0,0]=4 52 B6R0.4 CCCOC(C)=O SBB060305 [2,0,0,0,0,0|2,0,0]=4 53 B6R0.4 CCCOC(N)=O SBB000036 [2,0,0,0,0,0|2,0,0]=4 54 B6R0.4 CCOCC(=O)O SBB069120 [2,0,0,0,0,0|1,0,0]=3 55 B6R0.4 CCSCC(=O)O SBB047288 [2,0,0,0,0,0|1,0,0]=3 56 B6R0.4 CC\C=C\C(=O)O SBB061994 [2,0,0,0,0,0|0,0,2]=4 57 B6R0.4 CNCCC(N)=O SBB080375 [2,0,0,0,0,0|2,0,0]=4 58 B6R0.4 NCCCC(=O)O SBB028179 [2,0,0,0,0,0|1,0,0]=3 59 B6R0.4 O=C(Cl)CCCCl SBB060894 [2,0,0,0,0,0|2,0,0]=4 60 B6R0.4 O=C(O)CCCBr SBB065986 [2,0,0,0,0,0|1,0,0]=3 61 B6R0.3 CC(C)\C(N)=N/O SBB028172 [2,0,0,0,0,0|1,0,1]=4 62 B6R0.3 CC(CN)C(=O)O SBB061656 [2,0,0,0,0,0|2,0,0]=4 63 B6R0.3 CCC(Br)C(=O)O SBB040791 [2,0,0,0,0,0|1,0,0]=3 64 B6R0.3 CCC(C)C(C)C SBB061452 [2,0,0,0,0,0|1,0,1]=4 65 B6R0.3 CCC(N)C(N)=O SBB017505 [2,0,0,0,0,0|1,0,0]=3 66 B6R0.3 CC[C@H](N)C(=O)O SBB053588 [2,0,0,0,0,0|0,0,0]=2 67 B6R0.3 CN[C@@H](C)C(=O)O SBB069105 [2,0,0,0,0,0|2,0,0]=4 68 B6R0.3 CN[C@@H](C)C(=O)O SBB069106 [2,0,0,0,0,0|2,0,0]=4 69 B6R0.3 NC(=O)C(N)CO SBB004161 [2,0,0,0,0,0|2,0,0]=4 70 B6R0.3 NC(CO)C(=O)O SBB061655 [2,0,0,0,0,0|1,0,0]=3 71 B6R0.3 NCC(N)C(=O)O SBB060844 [2,0,0,0,0,0|1,0,0]=3 72 B6R0.3 NC[C@H](O)C(=O)O SBB062829 [2,0,0,0,0,0|2,0,0]=4 73 B6R0.3 O=C(O)C(Br)CBr SBB068302 [2,0,0,0,0,0|2,0,0]=4 74 B6R0.3 O=C(O)C(O)CCl SBB072606 [2,0,0,0,0,0|2,0,0]=4 75 B6R0.3 OC(=O)[C@@H](CN)N SBB005812 [2,0,0,0,0,0|1,0,0]=3 76 B8R0.5 CCCC(C)CC(=O)O SBB061321 [1,1,0,0,0,0|0,0,0]=2 77 B8R0.5 CCOC(=O)CC(=O)O SBB066094 [1,1,0,0,0,0|1,0,1]=4 78 B8R0.16 CCN(CC)CC(=O)O SBB010260 [1,1,0,0,0,0|1,0,0]=3 79 B8R0.19 CCC(=O)OC(C)CC SBB061103 [1,1,0,0,0,0|2,0,0]=4 80 B8R0.23 CC(CC(=O)O)C(=O)O SBB061436 [1,1,0,0,0,0|1,0,1]=4 81 B8R0.34 CCC(C)(C)NC(C)=O SBB056853 [1,1,0,0,0,0|2,0,0]=4 82 B8R0.34 CCC(C)(C)OC(C)=O SBB060028 [1,1,0,0,0,0|2,0,0]=4 83 B8R0.3 COC(=O)C(C)CCCl SBB054131 [1,1,0,0,0,0|2,0,0]=4 84 B8R0.3 COC(=O)[C@@H](N)CSC SBB080950 [1,1,0,0,0,0|1,0,0]=3 85 B8R0.8 CCCCC(Br)C(=O)O SBB069524 [1,1,0,0,0,0|1,0,0]=3 86 B8R0.8 CCCCC(C)C(=O)O SBB072714 [1,1,0,0,0,0|1,0,0]=3 87 B8R0.8 CCCCC(N)C(C)=O SBB014561 [1,1,0,0,0,0|1,0,0]=3 88 B8R0.8 CCCC[C@H](N)C(=O)O SBB065920 [1,1,0,0,0,0|0,0,0]=2 89 B8R0.8 NCCCC(N)C(=O)O SBB047988 [1,1,0,0,0,0|0,0,0]=2 90 B8R0.8 OC(=O)C(C)CCCCl SBB004068 [1,1,0,0,0,0|1,0,0]=3 91 B8R0.8 OC(=O)[C@@H](CCSC)N SBB006710 [1,1,0,0,0,0|0,0,0]=2 92 B8R0.8 [NH3+]CCCC(N)C(=O)O SBB061681 [1,1,0,0,0,0|0,0,0]=2 93 B8R0.12 CCCC(C)(C)C(=O)O SBB007765 [1,1,0,0,0,0|1,0,0]=3 94 B8R0.18 CNC(C(C)=O)C(C)C SBB002847 [1,1,0,0,0,0|1,0,0]=3 95 B8R0.27 CC(C)(C)C(=O)C(=O)O SBB065803 [1,1,0,0,0,0|1,0,1]=4 96 B8R0.27 CC(C)(C)[C@H](N)C(=O)O SBB006594 [1,1,0,0,0,0|0,0,0]=2 97 B8R0.27 CC(C)(F)C(N)C(=O)O SBB028246 [1,1,0,0,0,0|0,0,0]=2 98 B8R0.27 CC(C)(S)[C@H](N)C(=O)O SBB000102 [1,1,0,0,0,0|0,0,0]=2 99 B8R1.1 CCC1COC(=O)O1 SBB008625 [1,0,0,1,0,0|1,0,0]=3 100 B8R1.4 CC1CCCC(O)C1 SBB061310 [1,0,0,1,0,0|1,0,1]=4 101 B8R1.34 O=C(O)CC1CCC1 SBB050298 [1,0,0,1,0,0|0,0,0]=2 102 B8R1.5 CC1CCCCC1=O SBB058517 [1,0,0,1,0,0|2,0,0]=4 103 B8R1.5 NC1CCCNC1=O SBB012739 [1,0,0,1,0,0|1,0,0]=3 104 B8R1.5 O=C1CCCCC1Cl SBB061548 [1,0,0,1,0,0|2,0,0]=4 105 B8R1.7 NC(=O)C1CCCN1 SBB004067 [1,0,0,1,0,0|1,0,0]=3 106 B8R1.7 NC(=O)[C@@H]1CCCN1 SBB006531 [1,0,0,1,0,0|1,0,0]=3 107 B8R1.7 O=C(O)C1C=CCN1 SBB053088 [1,0,0,1,0,0|0,0,2]=4 108 B8R1.7 O=C(O)C1CCCC1 SBB065782 [1,0,0,1,0,0|1,0,0]=3 109 B8R1.7 O=C(O)C1CCCO1 SBB004298 [1,0,0,1,0,0|1,0,0]=3 110 B8R1.7 O=C(O)C1CCNC1 SBB053378 [1,0,0,1,0,0|2,0,0]=4 111 B8R1.7 O=C(O)C1CCNC1 SBB069272 [1,0,0,1,0,0|2,0,0]=4 112 B8R1.7 O=C(O)C1CCOC1 SBB053083 [1,0,0,1,0,0|2,0,0]=4 113 B8R1.7 O=C(O)[C@@H]1CSCN1 SBB015063 [1,0,0,1,0,0|1,0,0]=3 114 B8R1.7 O=C(O)[C@H]1CCCN1 SBB006712 [1,0,0,1,0,0|0,0,0]=2 115 B8R1.7 O=C(O)[C@H]1CCNC1 SBB065825 [1,0,0,1,0,0|2,0,0]=4 116 B8R1.7 OC(=O)C1SCCN1 SBB027340 [1,0,0,1,0,0|1,0,0]=3 117 B8R1.78 NC1(C(=O)O)CCC1 SBB050243 [1,0,0,1,0,0|0,0,0]=2 118 B8R1.77 CC1(C)CC1C(=O)O SBB053459 [1,0,0,1,0,0|1,0,0]=3 119 B8R1.77 CC1(C)CC1C(N)=O SBB056262 [1,0,0,1,0,0|2,0,0]=4 120 B10R1.475 C=C1OC(=O)OC1(C)CC SBB012659 [0,0,0,1,0,1|1,0,1]=4 121 B10R1.31 OC(=O)[C@H]1CSC(CC)N1 SBB017044 [0,0,0,1,0,1|2,0,0]=4 122 B10R1.113 CC1CCCC(C(=O)O)N1 SBB080591 [0,0,0,1,0,1|1,0,0]=3 123 B10R1.113 CN1CCCC(C(=O)O)C1 SBB003754 [0,0,0,1,0,1|2,0,0]=4 124 B10R1.113 CN1CCCC(C(=O)O)C1 SBB085537 [0,0,0,1,0,1|2,0,0]=4 125 B10R1.61 CN1CCCCC1C(=O)O SBB018690 [0,1,0,1,0,0|2,0,0]=4 126 B10R1.39 CCN1CCCC1C(=O)O SBB046601 [0,1,0,1,0,0|2,0,0]=4 127 B10R2.25 O=C1C2CCC(C2)C1Cl SBB061651 [0,0,0,2,0,0|2,0,0]=4 128 B8R0.9 CCC(=O)CCC(=O)O SBB072628 [1,0,0,0,0,1|1,0,1]=4 129 B10R0.82 NCC(O)CCC(N)C(=O)O SBB003558 [0,0,0,0,0,2|2,0,0]=4 130 B10R0.82 NCC(O)CCC(N)C(=O)O SBB071710 [0,0,0,0,0,2|2,0,0]=4