0 B8R0.2 CCC(Br)C(=O)N(C)C PH009303 [0,0,0,0,0,0|4,0,0]=4 1 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [0,0,0,0,0,0|0,0,0]=0 2 B8R0.2 CCC(C)C(=O)C(C)C S431117 [0,0,0,0,0,0|2,0,1]=3 3 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [0,0,0,0,0,0|1,0,1]=2 4 B8R0.2 CCC(C)C(C)C(C)O S416983 [0,0,0,0,0,0|2,0,2]=4 5 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [0,0,0,0,0,0|1,0,1]=2 6 B8R0.2 CC[C@@H](C)[C@H](O)[C@@H](C)O T259209 [0,0,0,0,0,0|1,0,3]=4 7 B8R0.2 CNC(C)C(=O)N(C)C CDS021081 [0,0,0,0,0,0|4,0,0]=4 8 B8R0.2 O=C(O)C(Br)C(Br)CBr S881333 [0,0,0,0,0,0|3,0,1]=4 9 B7R0.2 CCC(C)CC(=O)Cl PH016167 [1,0,0,0,0,0|1,0,1]=3 10 B7R0.2 CCC(N)CC(=O)O CDS006113 [1,0,0,0,0,0|1,0,1]=3 11 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [1,0,0,0,0,0|0,0,1]=2 12 B7R0.2 CNC(C)CC(=O)N CBR01535 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.5 CCCC(=C(C)C)C R289469 [1,0,0,0,0,0|3,0,0]=4 15 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,0,0,0,0,0|2,0,1]=4 16 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,0,0,0,0,0|2,0,1]=4 17 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [1,0,0,0,0,0|2,0,1]=4 19 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,0,0,0,0,0|2,0,1]=4 20 B7R0.5 NCCC(N)C(=O)O PH018181 [1,0,0,0,0,0|2,0,1]=4 21 B7R0.10 CCC(=O)C(O)CC CDS000463 [1,0,0,0,0,0|2,0,1]=4 22 B7R0.10 CCC(C)/C(=N/O)/N CBR01424 [1,0,0,0,0,0|2,0,0]=3 23 B7R0.10 CNC(C)C(=O)OC CBR01417 [1,0,0,0,0,0|3,0,0]=4 24 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [1,0,0,0,0,0|3,0,0]=4 25 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [1,0,0,0,0,0|2,0,1]=4 26 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [1,0,0,0,0,0|2,0,1]=4 27 B7R0.16 CC(O)C(=O)N(C)C CDS021721 [1,0,0,0,0,0|2,0,1]=4 28 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [1,0,0,0,0,0|2,0,1]=4 29 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [1,0,0,0,0,0|1,0,0]=2 30 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [1,0,0,0,0,0|2,0,1]=4 31 B9R0.6 CCCC(C)C(=O)C(C)C S433179 [0,1,0,0,0,0|2,0,1]=4 32 B9R0.27 C=C(C(=O)OC)C(C)CO T262226 [0,1,0,0,0,0|2,0,0]=3 33 B9R0.27 CCC(C)C(N)C(=O)OC KOB0125 [0,1,0,0,0,0|1,0,1]=3 34 B9R0.28 CCC(C)C(C)(C)C(=O)O PH007547 [0,1,0,0,0,0|1,0,1]=3 35 B9R0.29 CCC(C)C(NC)C(=O)O S783234 [0,1,0,0,0,0|1,0,1]=3 36 B9R0.41 CCN(CC)C(=O)C(C)O PH010532 [0,1,0,0,0,0|2,0,1]=4 37 B9R1.3 CC1=CCCC(C1=O)C T297577 [0,0,0,1,0,0|2,0,0]=3 38 B9R1.3 CC1CCCC(=O)C1C CDS023514 [0,0,0,1,0,0|2,0,1]=4 39 B9R1.37 CC1C(=O)CC(=O)C1=O PH004761 [0,0,0,1,0,0|2,0,1]=4 40 B9R1.41 CC(=O)C1=C(CCC1)C R426032 [0,0,0,1,0,0|2,0,1]=4 41 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O CDS009161 [0,0,0,1,0,0|2,0,1]=4 42 B9R0.42 C=C(C)C(=O)OC(C)CC CDS010603 [0,0,0,0,0,1|2,0,0]=3 43 B9R0.42 CCC(C)OC(=O)C(Cl)Cl PH008760 [0,0,0,0,0,1|2,0,1]=4 44 B9R0.42 CCN(C)CC(C)C(=O)O CBR01343 [0,0,0,0,0,1|2,0,1]=4 45 B6R0.1 C(=O)CC(C)OC T278319 [2,0,0,0,0,0|1,0,1]=4 46 B6R0.1 C/C=C/[C@H](C)CC R289493 [2,0,0,0,0,0|1,0,0]=3 47 B6R0.1 C/C=C\C(C)CC R289485 [2,0,0,0,0,0|1,0,0]=3 48 B6R0.1 CCC(C)NC=O S620394 [2,0,0,0,0,0|1,0,0]=3 49 B6R0.1 [Li]OC(=O)CCC S813958 [2,0,0,0,0,0|2,0,0]=4 50 B6R0.2 CC(=CC(C)C)C R289302 [2,0,0,0,0,0|2,0,0]=4 51 B6R0.2 CC(=O)NC(C)C S378992 [2,0,0,0,0,0|2,0,0]=4 52 B6R0.2 CC(C)CC(=O)[O-] S693154 [2,0,0,0,0,0|0,0,2]=4 53 B6R0.2 CC(Cl)CC(=O)O S419621 [2,0,0,0,0,0|1,0,1]=4 54 B6R0.4 CC/C=C/C(=O)Cl PH009861 [2,0,0,0,0,0|1,0,1]=4 55 B6R0.4 CCCC=C(C)C S419117 [2,0,0,0,0,0|2,0,0]=4 56 B6R0.4 CCCSC(=O)C CDS000298 [2,0,0,0,0,0|2,0,0]=4 57 B6R0.4 CNCCC(=O)O CDS013939 [2,0,0,0,0,0|1,0,1]=4 58 B6R0.4 CO/N=C/C(=O)O CDS023875 [2,0,0,0,0,0|2,0,0]=4 59 B6R0.4 O=C(O)CCCS CDS004545 [2,0,0,0,0,0|1,0,1]=4 60 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [2,0,0,0,0,0|1,0,1]=4 61 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [2,0,0,0,0,0|2,0,0]=4 62 B6R0.3 CC(C)C(=O)NN CDS003555 [2,0,0,0,0,0|2,0,0]=4 63 B6R0.3 CC(CN)C(=O)O CDS014136 [2,0,0,0,0,0|1,0,0]=3 64 B6R0.3 CC(CS)C(=O)O CDS000283 [2,0,0,0,0,0|1,0,0]=3 65 B6R0.3 CCC(C)C(=O)N S799637 [2,0,0,0,0,0|1,0,0]=3 66 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [2,0,0,0,0,0|1,0,1]=4 67 B6R0.3 CCC(N)C(=O)N S784044 [2,0,0,0,0,0|2,0,0]=4 68 B6R0.3 CCC(O)C(=O)O CDS000492 [2,0,0,0,0,0|1,0,0]=3 69 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [2,0,0,0,0,0|1,0,1]=4 70 B6R0.3 CN(C)C(=O)CO CDS023758 [2,0,0,0,0,0|1,0,1]=4 71 B6R0.3 CNC(C)C(=O)N CBR00065 [2,0,0,0,0,0|2,0,0]=4 72 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [2,0,0,0,0,0|1,0,0]=3 73 B6R0.3 NCC(N)C(=O)O R278769 [2,0,0,0,0,0|2,0,0]=4 74 B6R0.3 O=C(O)C(=O)O[Cs] S366196 [2,0,0,0,0,0|2,0,0]=4 75 B8R0.5 CCCC(N)CC(=O)O BBO000362 [1,1,0,0,0,0|1,0,1]=4 76 B8R0.5 CCO/C(=C/C(=O)O)/C S885061 [1,1,0,0,0,0|0,0,1]=3 77 B8R0.16 CCN(CC)CC(=O)O PH011958 [1,1,0,0,0,0|1,0,1]=4 78 B8R0.19 CCC(C)NC(=O)CCl OTV000953 [1,1,0,0,0,0|2,0,0]=4 79 B8R0.19 CCC(C)NC(=O)NC S724750 [1,1,0,0,0,0|2,0,0]=4 80 B8R0.19 CN/C(=C\C(=O)OC)/C CVT00049 [1,1,0,0,0,0|1,0,1]=4 81 B8R0.19 COC(=O)/C=C(\C)/OC SYX00052 [1,1,0,0,0,0|1,0,1]=4 82 B8R0.23 CC(=O)/C(=C/C(=O)O)/C S548960 [1,1,0,0,0,0|0,0,2]=4 83 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [1,1,0,0,0,0|0,0,2]=4 84 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [1,1,0,0,0,0|1,0,1]=4 85 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [1,1,0,0,0,0|1,0,1]=4 86 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [1,1,0,0,0,0|1,0,1]=4 87 B8R0.34 CCC(C)(C)OC(=O)C S851981 [1,1,0,0,0,0|2,0,0]=4 88 B8R0.34 CCC(C)(O)CC(=O)O CDS000460 [1,1,0,0,0,0|0,0,1]=3 89 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [1,1,0,0,0,0|1,0,1]=4 90 B8R0.3 CCOC(=O)/C(=N/O)/C S942979 [1,1,0,0,0,0|2,0,0]=4 91 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [1,1,0,0,0,0|1,0,0]=3 92 B8R0.8 CSCCC(O)C(=O)O PH000120 [1,1,0,0,0,0|0,0,2]=4 93 B8R0.8 NCCCC(N)C(=O)O S594881 [1,1,0,0,0,0|1,0,1]=4 94 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [1,1,0,0,0,0|1,0,1]=4 95 B8R0.20 CCC(CC)C(=O)OC S240257 [1,1,0,0,0,0|2,0,0]=4 96 B8R0.20 CCC(NC)C(=O)OC CBR01434 [1,1,0,0,0,0|2,0,0]=4 97 B8R0.18 CC(=C(C#N)C(=O)O)C S112283 [1,1,0,0,0,0|1,0,1]=4 98 B8R0.18 CC(=O)/C(=N\O)/C(C)C PH009501 [1,1,0,0,0,0|1,0,1]=4 99 B8R0.27 CC(C)(C)C(=O)C(=O)O CDS001578 [1,1,0,0,0,0|0,0,0]=2 100 B8R0.27 CC(C)(S)C(N)C(=O)O S787019 [1,1,0,0,0,0|1,0,1]=4 101 B10R0.144 CCN(CC)C(=O)CC(=O)C S407623 [0,1,0,0,0,1|2,0,0]=4 102 B10R0.35 CCOC(=O)[C@H](N)[C@@H](C)CC CDS021429 [0,2,0,0,0,0|1,0,1]=4 103 B10R0.30 CC[C@H](C)[C@H](NC=O)C(=O)O PH010493 [0,2,0,0,0,0|0,0,1]=3 104 B10R0.94 CCC(CC)C(OC)C(=O)O PH015003 [0,2,0,0,0,0|0,0,2]=4 105 B8R1.1 CCC1CNC(=O)C1 CBR00057 [1,0,0,1,0,0|1,0,1]=4 106 B8R1.1 CCC1COC(=O)N1 CBR02121 [1,0,0,1,0,0|1,0,0]=3 107 B8R1.1 O=C1OCC(O1)CCl S416657 [1,0,0,1,0,0|2,0,0]=4 108 B8R1.4 CC1CCOS(=O)O1 S359173 [1,0,0,1,0,0|2,0,0]=4 109 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [1,0,0,1,0,0|0,0,1]=3 110 B8R1.34 O=C(O)C=C1CCC1 T165123 [1,0,0,1,0,0|0,0,1]=3 111 B8R1.34 O=C(O)CC1CNC1 PHB00031 [1,0,0,1,0,0|1,0,1]=4 112 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [1,0,0,1,0,0|1,0,1]=4 113 B8R1.5 N1CCNC(=O)C1=O S15025 [1,0,0,1,0,0|2,0,0]=4 114 B8R1.11 CCC1CCNC1=O CBR01663 [1,0,0,1,0,0|2,0,0]=4 115 B8R1.38 COC(=O)C1CCC1 S851957 [1,0,0,1,0,0|2,0,0]=4 116 B8R1.38 NNC(=O)C1CCC1 CBR00212 [1,0,0,1,0,0|2,0,0]=4 117 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [1,0,0,1,0,0|1,0,1]=4 118 B10R1.22 CC1=C(C(=O)CC(=O)O1)C PH016843 [0,0,0,1,0,1|0,0,2]=4 119 B10R1.25 CCN1CCC(=O)NC1=O S932698 [0,0,0,1,0,1|2,0,0]=4 120 B10R1.266 CC(=O)CC(=O)C1CCC1 SYX00422 [0,0,0,1,0,1|1,0,0]=3 121 B10R1.277 CC1CCCC(=O)CC1=O T271306 [0,0,0,1,0,1|1,0,0]=3 122 B10R1.475 CCC1(CC(=O)N=C1O)C PH001065 [0,0,0,1,0,1|1,0,1]=4 123 B10R1.118 CC1NC(=O)C(=O)OC1C S756261 [0,0,0,1,0,1|0,0,0]=2 124 B10R1.176 CCC1CCC(=O)C(=O)C1 PH008686 [0,0,0,1,0,1|1,0,0]=3 125 B10R1.23 N[C@@H](C(=O)O)C1CCCC1 PH016094 [0,1,0,1,0,0|1,0,1]=4 126 B10R1.23 N[C@H](C(=O)O)C1CCCC1 PH009812 [0,1,0,1,0,0|1,0,1]=4 127 B10R1.61 CC1=C(CCCO1)C(=O)O PH006887 [0,1,0,1,0,0|1,0,1]=4 128 B10R1.61 CC1=C(OCCO1)C(=O)O CBR00465 [0,1,0,1,0,0|0,0,2]=4 129 B10R1.61 CC1CNCCC1C(=O)O CDS008293 [0,1,0,1,0,0|1,0,1]=4 130 B10R1.2 CC1CCC/C(=C\O)/C1=O T219460 [0,1,0,1,0,0|1,0,0]=3 131 B10R1.2 CCN1CCNC(=O)C1=O PH011088 [0,1,0,1,0,0|2,0,0]=4 132 B10R1.119 CN1CCN(C(=O)C1=O)C L169811 [0,1,0,1,0,0|2,0,0]=4 133 B10R0.44 CC[C@@H](C)C[C@H](N)CC(=O)O PH001846 [0,0,0,0,0,2|1,0,1]=4