0 B5R0.2 C=CCN=C=S M19532 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.2 CCCSSC M28231 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.2 NCCCCN M19711 [0,0,0,0,0,0|2,0,1]=3 3 B4R0.2 C=CCSC M28472 [1,0,0,0,0,0|1,0,1]=3 4 B4R0.2 CCCCO M19029 [1,0,0,0,0,0|0,0,1]=2 5 B4R0.2 CCNCC M24671 [1,0,0,0,0,0|1,0,1]=3 6 B4R0.2 COCCO M19726 [1,0,0,0,0,0|1,0,1]=3 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|1,0,1]=3 10 B6R0.4 C#CCCC(=O)O M15288 [0,1,0,0,0,0|0,0,2]=3 11 B6R0.4 C=CCCC(=O)O M21389 [0,1,0,0,0,0|0,0,2]=3 12 B6R0.4 CCCCC(=O)O M19748 [0,1,0,0,0,0|0,0,0]=1 13 B6R0.4 CCCCC(C)=O M20883 [0,1,0,0,0,0|0,0,0]=1 14 B6R0.4 CCOCC(=O)O M28131 [0,1,0,0,0,0|1,0,0]=2 15 B6R0.4 CSCCC(=O)O M20021 [0,1,0,0,0,0|1,0,0]=2 16 B6R0.4 N=C(N)SCCN M20857 [0,1,0,0,0,0|3,0,0]=4 17 B6R0.4 NCCCC(=O)O M15043 [0,1,0,0,0,0|1,0,0]=2 18 B6R0.4 O=CNCC(=O)O M19686 [0,1,0,0,0,0|2,0,1]=4 19 B6R0.6 CCCCCCO M29392 [0,1,0,0,0,0|0,0,2]=3 20 B6R0.6 CCCCN=C=S M24585 [0,1,0,0,0,0|0,1,1]=3 21 B6R0.6 CCC\C=C\C=O M21392 [0,1,0,0,0,0|0,0,1]=2 22 B6R0.6 CC\C=C/CCO M27539 [0,1,0,0,0,0|0,0,3]=4 23 B6R0.6 COCCCCO M22101 [0,1,0,0,0,0|0,0,2]=3 24 B6R0.6 ClCCNCCCl M16053 [0,1,0,0,0,0|2,0,1]=4 25 B6R0.6 N#CCCCCCl M27271 [0,1,0,0,0,0|1,0,1]=3 26 B6R0.6 NCCCCCN M19735 [0,1,0,0,0,0|1,0,1]=3 27 B6R0.6 OCCNCCO M19680 [0,1,0,0,0,0|1,0,2]=4 28 B6R0.6 OCCSCCO M10422 [0,1,0,0,0,0|1,0,2]=4 29 B6R1.1 C1CNCCN1 M19487 [0,0,0,1,0,0|2,0,1]=4 30 B6R1.1 C1CSCSC1 M27046 [0,0,0,1,0,0|1,1,1]=4 31 B6R1.2 CC1=NCCN1 M27364 [0,0,0,1,0,0|3,0,0]=4 32 B6R1.2 CN1CCCC1 M21557 [0,0,0,1,0,0|2,0,0]=3 33 B6R1.2 N=C1CCCS1 M27200 [0,0,0,1,0,0|2,0,0]=3 34 B6R1.2 O=C1CCCC1 M19695 [0,0,0,1,0,0|0,0,0]=1 35 B6R1.2 O=C1CCCN1 M20031 [0,0,0,1,0,0|1,0,0]=2 36 B6R1.2 O=C1CCSC1 M28139 [0,0,0,1,0,0|1,0,0]=2 37 B6R1.2 O=C1NCCN1 M10780 [0,0,0,1,0,0|2,0,0]=3 38 B6R1.2 S=C1NCCN1 M27229 [0,0,0,1,0,0|2,1,0]=4 39 B3R0.1 NCCO M19560 [2,0,0,0,0,0|1,0,1]=4 40 B3R0.1 NCCO M27552 [2,0,0,0,0,0|1,0,1]=4 41 B3R0.1 NCCS M12233 [2,0,0,0,0,0|1,1,0]=4 42 B3R0.1 NCCS M15246 [2,0,0,0,0,0|1,1,0]=4 43 B5R0.1 CCCC(=O)O M19749 [1,1,0,0,0,0|0,0,0]=2 44 B5R0.1 CCCC(=O)[O-] M12232 [1,1,0,0,0,0|0,0,0]=2 45 B5R0.1 CCOC(N)=O M14805 [1,1,0,0,0,0|1,0,0]=3 46 B5R0.1 CCSC(=N)N M27627 [1,1,0,0,0,0|2,0,0]=4 47 B5R0.1 CNCC(=O)O M17800 [1,1,0,0,0,0|1,0,0]=3 48 B5R0.1 C[C@H](O)CCO M23286 [1,1,0,0,0,0|0,0,1]=3 49 B5R0.1 C\C=C\C(=O)O M19987 [1,1,0,0,0,0|0,0,2]=4 50 B5R0.1 NCCC(=O)O M10320 [1,1,0,0,0,0|1,0,0]=3 51 B5R0.1 NCCS(=O)O M20061 [1,1,0,0,0,0|2,0,0]=4 52 B5R0.1 NOCC(=O)O M20571 [1,1,0,0,0,0|2,0,0]=4 53 B5R0.3 CCC(C)C=O M19674 [1,1,0,0,0,0|0,0,0]=2 54 B5R0.3 O=CC(O)CO M19681 [1,1,0,0,0,0|1,0,0]=3 55 B5R0.3 OCC(O)CO M19631 [1,1,0,0,0,0|1,0,1]=4 56 B5R0.3 OCC(S)CS M15209 [1,1,0,0,0,0|1,0,1]=4 57 B7R0.2 CC(C)C[C@H](N)CO M20355 [0,2,0,0,0,0|0,0,2]=4 58 B7R0.2 COC(=O)CC(C)=O M19541 [0,2,0,0,0,0|1,0,1]=4 59 B7R0.2 NCC(O)CC(=O)O M16625 [0,2,0,0,0,0|1,0,0]=3 60 B7R0.2 NC[C@@H](F)C[PH](=O)O M14176 [0,2,0,0,0,0|2,0,0]=4 61 B7R0.3 COC(=O)CCCN M27562 [0,2,0,0,0,0|1,0,0]=3 62 B7R0.5 C#CCC(N)C(=O)O M22868 [0,2,0,0,0,0|0,0,2]=4 63 B7R0.5 C=CCC(C)C(=O)O M21378 [0,2,0,0,0,0|0,0,2]=4 64 B7R0.5 C=CC[C@H](N)C(=O)O M28117 [0,2,0,0,0,0|0,0,2]=4 65 B7R0.5 CCCC(C)C(=O)O M20371 [0,2,0,0,0,0|0,0,0]=2 66 B7R0.5 CCCC(N)C(=O)O M26165 [0,2,0,0,0,0|0,0,0]=2 67 B7R0.5 CCC[C@H](N)C(=O)O M19655 [0,2,0,0,0,0|0,0,0]=2 68 B7R0.5 CCOC(=O)C(C)=O M21386 [0,2,0,0,0,0|1,0,1]=4 69 B7R0.5 CC\C=C(/C)C(=O)O M21395 [0,2,0,0,0,0|0,0,2]=4 70 B7R0.5 CNC[C@H](N)C(=O)O M23698 [0,2,0,0,0,0|1,0,0]=3 71 B7R0.5 CSC[C@H](N)C(=O)O M21402 [0,2,0,0,0,0|1,0,0]=3 72 B7R0.5 C[Se]C[C@H](N)C(=O)O M28563 [0,2,0,0,0,0|1,0,0]=3 73 B7R0.5 N#CC[C@H](N)C(=O)O M26550 [0,2,0,0,0,0|1,0,1]=4 74 B7R0.5 NC(CCS)C(=O)O M19720 [0,2,0,0,0,0|1,0,0]=3 75 B7R0.5 NCC[C@H](N)C(=O)O M20932 [0,2,0,0,0,0|1,0,0]=3 76 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [0,2,0,0,0,0|1,0,0]=3 77 B7R0.4 CCCCCC(=O)O M19562 [0,2,0,0,0,0|0,0,0]=2 78 B7R0.4 CCCCCC(C)N M10956 [0,2,0,0,0,0|1,0,1]=4 79 B7R0.4 CCCCCC(C)O M28052 [0,2,0,0,0,0|0,0,2]=4 80 B7R0.4 NCCCCC(=O)O M19658 [0,2,0,0,0,0|0,0,0]=2 81 B7R0.6 CC(=O)CCC(=O)O M20243 [0,2,0,0,0,0|0,0,1]=3 82 B7R0.6 CC(=O)NCC(=O)O M19625 [0,2,0,0,0,0|1,0,1]=4 83 B7R0.6 CC(C)CCC(=O)O M27056 [0,2,0,0,0,0|0,0,0]=2 84 B7R0.6 O=C(O)CCC(=O)O M10390 [0,2,0,0,0,0|1,0,1]=4 85 B7R0.6 O=C(O)CC[N+](=O)[O-] M18672 [0,2,0,0,0,0|2,0,0]=4 86 B7R0.6 O=C([O-])CCC(=O)[O-] M21558 [0,2,0,0,0,0|1,0,1]=4 87 B7R0.8 NCCCP(=O)(O)O M28162 [0,2,0,0,0,0|2,0,0]=4 88 B7R0.8 NCCCS(=O)(=O)O M14268 [0,2,0,0,0,0|2,0,0]=4 89 B7R0.1 CCCCCON=O M19466 [0,2,0,0,0,0|0,0,1]=3 90 B7R0.1 CCCSSCCC M24629 [0,2,0,0,0,0|1,0,1]=4 91 B7R0.1 COCCOCCBr M26972 [0,2,0,0,0,0|1,0,1]=4 92 B7R0.1 CSCCCN=C=S M21152 [0,2,0,0,0,0|0,1,1]=4 93 B7R0.1 NCCCNCCS M29602 [0,2,0,0,0,0|0,1,1]=4 94 B5R1.1 C1=COCC1 M10663 [1,0,0,1,0,0|0,0,2]=4 95 B5R1.1 C1CCNC1 M20242 [1,0,0,1,0,0|1,0,0]=3 96 B5R1.3 ClCC1CO1 M12141 [1,0,0,1,0,0|1,0,1]=4 97 B5R1.3 ClCC1CO1 M19169 [1,0,0,1,0,0|1,0,1]=4 98 B5R1.3 N#CC1CC1 M14988 [1,0,0,1,0,0|1,0,1]=4 99 B7R1.2 CC1=CCC(=O)O1 M21296 [0,1,0,1,0,0|0,0,2]=4 100 B7R1.2 O=C1CCC(=O)O1 M27015 [0,1,0,1,0,0|1,0,1]=4 101 B7R1.3 NN1CCCCC1 M15389 [0,1,0,1,0,0|1,0,1]=4 102 B7R1.3 O=C1CCCCO1 M19622 [0,1,0,1,0,0|0,0,0]=2 103 B7R1.4 C=C1CCOC1=O M20080 [0,1,0,1,0,0|0,0,2]=4 104 B7R1.4 CC1OCCC1=O M21390 [0,1,0,1,0,0|0,0,0]=2 105 B7R1.4 CN1CCCC1=O M28477 [0,1,0,1,0,0|0,0,0]=2 106 B7R1.4 NC1CCSC1=O M20597 [0,1,0,1,0,0|1,0,0]=3 107 B7R1.4 NC1CONC1=O M14151 [0,1,0,1,0,0|2,0,0]=4 108 B7R1.4 NN1CCOC1=O M28617 [0,1,0,1,0,0|2,0,0]=4 109 B7R1.4 N[C@@H]1CONC1=O M15615 [0,1,0,1,0,0|2,0,0]=4 110 B7R1.14 O=S1(=O)CCCN1 M22208 [0,1,0,1,0,0|2,0,0]=4 111 B7R1.18 O=C(O)C1CCN1 M21404 [0,1,0,1,0,0|1,0,0]=3 112 B7R1.18 O=C(O)[C@@H]1CCN1 M29400 [0,1,0,1,0,0|1,0,0]=3