0 B5R0.2 CCCSSC M28231 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.2 NCCCCN M19711 [0,0,0,0,0,0|2,0,0]=2 2 B4R0.2 C=CCSC M28472 [1,0,0,0,0,0|1,0,2]=4 3 B4R0.2 CCCCO M19029 [1,0,0,0,0,0|0,0,0]=1 4 B4R0.2 CCNCC M24671 [1,0,0,0,0,0|1,0,0]=2 5 B4R0.2 COCCO M19726 [1,0,0,0,0,0|1,0,0]=2 6 B4R0.2 CSSSC M21393 [1,0,0,0,0,0|3,0,0]=4 7 B4R0.2 N#CCCN M26531 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.2 NCCCN M19709 [1,0,0,0,0,0|2,0,0]=3 9 B4R0.2 OCCCO M28314 [1,0,0,0,0,0|1,0,0]=2 10 B6R0.1 COC(=O)CCN M21383 [0,1,0,0,0,0|2,0,1]=4 11 B6R0.4 C#CCCC(=O)O M15288 [0,1,0,0,0,0|0,0,3]=4 12 B6R0.4 C=CCCC(=O)O M21389 [0,1,0,0,0,0|0,0,3]=4 13 B6R0.4 CCCCC(=O)O M19748 [0,1,0,0,0,0|0,0,1]=2 14 B6R0.4 CCCCC(C)=O M20883 [0,1,0,0,0,0|0,0,2]=3 15 B6R0.4 CCOCC(=O)O M28131 [0,1,0,0,0,0|1,0,1]=3 16 B6R0.4 CSCCC(=O)O M20021 [0,1,0,0,0,0|1,0,1]=3 17 B6R0.4 NCCCC(=O)O M15043 [0,1,0,0,0,0|1,0,1]=3 18 B6R0.6 CCCCCCO M29392 [0,1,0,0,0,0|0,0,0]=1 19 B6R0.6 CCCCN=C=S M24585 [0,1,0,0,0,0|0,1,1]=3 20 B6R0.6 CCC\C=C\C=O M21392 [0,1,0,0,0,0|0,0,3]=4 21 B6R0.6 CC\C=C/CCO M27539 [0,1,0,0,0,0|0,0,1]=2 22 B6R0.6 COCCCCO M22101 [0,1,0,0,0,0|0,0,0]=1 23 B6R0.6 ClCCNCCCl M16053 [0,1,0,0,0,0|2,0,0]=3 24 B6R0.6 N#CCCCCCl M27271 [0,1,0,0,0,0|1,0,1]=3 25 B6R0.6 NCCCCCN M19735 [0,1,0,0,0,0|1,0,0]=2 26 B6R0.6 OCCNCCO M19680 [0,1,0,0,0,0|1,0,0]=2 27 B6R0.6 OCCSCCO M10422 [0,1,0,0,0,0|1,0,0]=2 28 B6R1.1 C1CNCCN1 M19487 [0,0,0,1,0,0|2,0,0]=3 29 B6R1.1 C1CSCSC1 M27046 [0,0,0,1,0,0|1,1,0]=3 30 B6R1.2 CC1=NCCN1 M27364 [0,0,0,1,0,0|2,0,1]=4 31 B6R1.2 CN1CCCC1 M21557 [0,0,0,1,0,0|2,0,0]=3 32 B6R1.2 N=C1CCCS1 M27200 [0,0,0,1,0,0|1,1,1]=4 33 B6R1.2 O=C1CCCC1 M19695 [0,0,0,1,0,0|0,0,2]=3 34 B6R1.2 O=C1CCCN1 M20031 [0,0,0,1,0,0|1,0,2]=4 35 B6R1.2 O=C1CCSC1 M28139 [0,0,0,1,0,0|1,0,2]=4 36 B3R0.1 NCCO M19560 [2,0,0,0,0,0|1,0,0]=3 37 B3R0.1 NCCO M27552 [2,0,0,0,0,0|1,0,0]=3 38 B3R0.1 NCCS M12233 [2,0,0,0,0,0|1,1,0]=4 39 B3R0.1 NCCS M15246 [2,0,0,0,0,0|1,1,0]=4 40 B5R0.1 CC(C)=CCO M19629 [1,1,0,0,0,0|0,0,2]=4 41 B5R0.1 CC(C)\C=N\O M19919 [1,1,0,0,0,0|1,0,1]=4 42 B5R0.1 CCCC(=O)O M19749 [1,1,0,0,0,0|0,0,1]=3 43 B5R0.1 CCCC(=O)[O-] M12232 [1,1,0,0,0,0|0,0,2]=4 44 B5R0.1 CNCC(=O)O M17800 [1,1,0,0,0,0|1,0,1]=4 45 B5R0.1 C[C@H](O)CCO M23286 [1,1,0,0,0,0|0,0,0]=2 46 B5R0.1 NCCC(=O)O M10320 [1,1,0,0,0,0|1,0,1]=4 47 B5R0.1 NCCS(=O)O M20061 [1,1,0,0,0,0|2,0,0]=4 48 B5R0.3 CCC(C)C=O M19674 [1,1,0,0,0,0|0,0,2]=4 49 B5R0.3 O=CC(O)CO M19681 [1,1,0,0,0,0|1,0,1]=4 50 B5R0.3 OCC(O)CO M19631 [1,1,0,0,0,0|1,0,0]=3 51 B5R0.3 OCC(S)CS M15209 [1,1,0,0,0,0|1,0,0]=3 52 B7R0.2 CC(C)C[C@H](N)CO M20355 [0,2,0,0,0,0|0,0,0]=2 53 B7R0.2 NCC(O)CC(=O)O M16625 [0,2,0,0,0,0|1,0,1]=4 54 B7R0.2 NC[C@@H](F)C[PH](=O)O M14176 [0,2,0,0,0,0|2,0,0]=4 55 B7R0.3 COC(=O)CCCN M27562 [0,2,0,0,0,0|1,0,1]=4 56 B7R0.5 CCCC(C)C(=O)O M20371 [0,2,0,0,0,0|0,0,1]=3 57 B7R0.5 CCCC(N)C(=O)O M26165 [0,2,0,0,0,0|0,0,1]=3 58 B7R0.5 CCC[C@H](N)C(=O)O M19655 [0,2,0,0,0,0|0,0,1]=3 59 B7R0.5 CNC[C@H](N)C(=O)O M23698 [0,2,0,0,0,0|1,0,1]=4 60 B7R0.5 CSC[C@H](N)C(=O)O M21402 [0,2,0,0,0,0|1,0,1]=4 61 B7R0.5 C[Se]C[C@H](N)C(=O)O M28563 [0,2,0,0,0,0|1,0,1]=4 62 B7R0.5 NC(CCS)C(=O)O M19720 [0,2,0,0,0,0|1,0,1]=4 63 B7R0.5 NCC[C@H](N)C(=O)O M20932 [0,2,0,0,0,0|1,0,1]=4 64 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [0,2,0,0,0,0|1,0,1]=4 65 B7R0.7 CN(CCCl)CCCl M15032 [0,2,0,0,0,0|2,0,0]=4 66 B7R0.10 OC[C@@H](O)[C@H](O)CO M20188 [0,2,0,0,0,0|1,0,0]=3 67 B7R0.10 OC[C@@H](O)[C@H](O)CO M26141 [0,2,0,0,0,0|1,0,0]=3 68 B7R0.10 OC[C@H](O)[C@H](O)CO M12067 [0,2,0,0,0,0|1,0,0]=3 69 B7R0.10 O[C@@H](CS)[C@@H](O)CS M20122 [0,2,0,0,0,0|1,1,0]=4 70 B7R0.10 O[C@@H](CS)[C@@H](O)CS M23709 [0,2,0,0,0,0|1,1,0]=4 71 B7R0.4 CCCCCC(=O)O M19562 [0,2,0,0,0,0|0,0,0]=2 72 B7R0.4 CCCCCC(C)N M10956 [0,2,0,0,0,0|1,0,0]=3 73 B7R0.4 CCCCCC(C)O M28052 [0,2,0,0,0,0|0,0,0]=2 74 B7R0.4 NCCCCC(=O)O M19658 [0,2,0,0,0,0|0,0,1]=3 75 B7R0.6 CC(=O)CCC(=O)O M20243 [0,2,0,0,0,0|0,0,2]=4 76 B7R0.6 CC(C)CCC(=O)O M27056 [0,2,0,0,0,0|0,0,1]=3 77 B7R0.8 NCCCP(=O)(O)O M28162 [0,2,0,0,0,0|2,0,0]=4 78 B7R0.8 NCCCS(=O)(=O)O M14268 [0,2,0,0,0,0|2,0,0]=4 79 B7R0.1 CCCCCON=O M19466 [0,2,0,0,0,0|0,0,0]=2 80 B7R0.1 CCCSSCCC M24629 [0,2,0,0,0,0|1,0,0]=3 81 B7R0.1 COCCOCCBr M26972 [0,2,0,0,0,0|1,0,0]=3 82 B7R0.1 CSCCCN=C=S M21152 [0,2,0,0,0,0|0,1,1]=4 83 B7R0.1 NCCCNCCS M29602 [0,2,0,0,0,0|0,1,0]=3 84 B7R0.1 NCCSSCCN M24550 [0,2,0,0,0,0|2,0,0]=4 85 B5R1.1 C1=COCC1 M10663 [1,0,0,1,0,0|0,0,2]=4 86 B5R1.1 C1CCNC1 M20242 [1,0,0,1,0,0|1,0,0]=3 87 B5R1.3 ClCC1CO1 M12141 [1,0,0,1,0,0|1,0,0]=3 88 B5R1.3 ClCC1CO1 M19169 [1,0,0,1,0,0|1,0,0]=3 89 B5R1.3 N#CC1CC1 M14988 [1,0,0,1,0,0|1,0,1]=4 90 B7R1.3 NN1CCCCC1 M15389 [0,1,0,1,0,0|1,0,0]=3 91 B7R1.3 O=C1CCCCO1 M19622 [0,1,0,1,0,0|0,0,1]=3 92 B7R1.4 CC1OCCC1=O M21390 [0,1,0,1,0,0|0,0,1]=3 93 B7R1.4 CN1CCCC1=O M28477 [0,1,0,1,0,0|0,0,2]=4 94 B7R1.18 O=C(O)C1CCN1 M21404 [0,1,0,1,0,0|1,0,1]=4 95 B7R1.18 O=C(O)[C@@H]1CCN1 M29400 [0,1,0,1,0,0|1,0,1]=4