0 B8R0.16 CCN(CC)CC(=O)O PH011958 [0,0,0,0,0,0|4,0,0]=4 1 B7R0.2 C=CC(C)OC(=O)C S413755 [1,0,0,0,0,0|2,0,1]=4 2 B7R0.2 CC(=O)NC(C)C=O PH018360 [1,0,0,0,0,0|3,0,0]=4 3 B7R0.2 CCC(C)CC(=O)Cl PH016167 [1,0,0,0,0,0|2,0,0]=3 4 B7R0.2 CCC(N)CC(=O)O CDS006113 [1,0,0,0,0,0|3,0,0]=4 5 B7R0.2 CCC(O)CC(C)C S447455 [1,0,0,0,0,0|2,0,1]=4 6 B7R0.2 CCC(O)CC(C)O PH001987 [1,0,0,0,0,0|1,0,2]=4 7 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [1,0,0,0,0,0|2,0,0]=3 8 B7R0.2 CNC(C)CC(=O)N CBR01535 [1,0,0,0,0,0|2,0,0]=3 9 B7R0.2 COC(=O)CC(=O)O CDS001491 [1,0,0,0,0,0|1,0,2]=4 10 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [1,0,0,0,0,0|3,0,0]=4 11 B9R0.63 CCC(C)(CC)OC(=O)C PH008583 [0,1,0,0,0,0|3,0,0]=4 12 B9R1.2 COC1=CC(=O)CCC1 T288349 [0,0,0,1,0,0|1,0,2]=4 13 B9R1.13 CC(=O)CC1CCCC1 L162353 [0,0,0,1,0,0|2,0,0]=3 14 B9R1.13 CC(=O)CC1OCCO1 S561088 [0,0,0,1,0,0|0,0,0]=1 15 B9R1.13 CC(=O)OC1CCCC1 CDS018837 [0,0,0,1,0,0|3,0,0]=4 16 B9R1.13 O=C(Cl)CC1CCCC1 CDS001438 [0,0,0,1,0,0|3,0,0]=4 17 B9R1.13 O=C(O)CC1CCCO1 CDS001898 [0,0,0,1,0,0|2,0,0]=3 18 B9R1.22 CCC1CC(=O)NN1C PH013333 [0,0,0,1,0,0|3,0,0]=4 19 B9R1.133 COC1CCS(=O)(=O)C1 PH003012 [0,0,0,1,0,0|3,0,0]=4 20 B7R0.15 C=C(C)C(CC)CC R289272 [0,0,0,0,1,0|3,0,0]=4 21 B7R0.15 CCC(CC)C(=O)C PH016168 [0,0,0,0,1,0|2,0,0]=3 22 B7R0.15 CCC(CC)C(=O)N S378488 [0,0,0,0,1,0|3,0,0]=4 23 B9R0.43 CCC(C=CC(=O)C)CC S361704 [0,0,0,0,0,1|2,0,1]=4 24 B9R0.43 COC(CC[N+](=O)[O-])OC PH000085 [0,0,0,0,0,1|2,0,0]=3 25 B9R0.43 COC(CNC(=N)N)OC PH014607 [0,0,0,0,0,1|2,0,0]=3 26 B6R0.1 C(=O)CC(C)OC T278319 [2,0,0,0,0,0|0,0,0]=2 27 B6R0.1 C/C=C/[C@H](C)CC R289493 [2,0,0,0,0,0|1,0,1]=4 28 B6R0.1 C/C=C\C(C)CC R289485 [2,0,0,0,0,0|1,0,1]=4 29 B6R0.1 CCC(C)NC=O S620394 [2,0,0,0,0,0|2,0,0]=4 30 B6R0.1 CCCC(C)NC PH018184 [2,0,0,0,0,0|1,0,1]=4 31 B6R0.2 C=C(C)CC(C)C R289256 [2,0,0,0,0,0|1,0,0]=3 32 B6R0.2 CC(=CC(C)C)C R289302 [2,0,0,0,0,0|1,0,1]=4 33 B6R0.2 CC(=N)CC(=O)C S366234 [2,0,0,0,0,0|1,0,1]=4 34 B6R0.2 CC(=O)NC(C)C S378992 [2,0,0,0,0,0|1,0,0]=3 35 B6R0.2 CC(C)CC(=O)[O-] S693154 [2,0,0,0,0,0|1,0,0]=3 36 B6R0.2 CC(Cl)CC(=O)O S419621 [2,0,0,0,0,0|2,0,0]=4 37 B6R0.2 CN(C)CC(=O)Cl CDS013657 [2,0,0,0,0,0|2,0,0]=4 38 B6R0.4 CCCSC(=O)C CDS000298 [2,0,0,0,0,0|2,0,0]=4 39 B6R0.4 CCSCC(=O)C S614262 [2,0,0,0,0,0|2,0,0]=4 40 B6R0.4 CNCCC(=O)O CDS013939 [2,0,0,0,0,0|2,0,0]=4 41 B6R0.4 COCCC(=N)N CBR01198 [2,0,0,0,0,0|2,0,0]=4 42 B6R0.4 CSCCC(=O)Cl CDS000414 [2,0,0,0,0,0|1,1,0]=4 43 B6R0.9 CCC(CC)NC CBR01265 [2,0,0,0,0,0|2,0,0]=4 44 B6R0.9 CCC(CN)OC CBR00912 [2,0,0,0,0,0|2,0,0]=4 45 B6R0.9 CCC(CN)OC CDS002072 [2,0,0,0,0,0|2,0,0]=4 46 B6R0.9 COC(CO)OC T281328 [2,0,0,0,0,0|0,0,1]=3 47 B6R0.9 CO[AlH3](OC)OC S668494 [2,0,0,0,0,0|2,0,0]=4 48 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [1,1,0,0,0,0|2,0,0]=4 49 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [1,1,0,0,0,0|2,0,0]=4 50 B8R0.5 C=C(C)CC(O)/C=C/C S504947 [1,1,0,0,0,0|2,0,0]=4 51 B8R0.5 CCOC(=O)CC(=O)C S813079 [1,1,0,0,0,0|0,0,2]=4 52 B8R0.19 CCC(C)NC(=O)CCl OTV000953 [1,1,0,0,0,0|2,0,0]=4 53 B8R0.19 CCC(C)NC(=O)NC S724750 [1,1,0,0,0,0|2,0,0]=4 54 B8R0.19 COC(=O)/C=C(\C)/OC SYX00052 [1,1,0,0,0,0|0,0,2]=4 55 B8R0.23 C=C(C)CC(O)C(=C)C S417793 [1,1,0,0,0,0|2,0,0]=4 56 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [1,1,0,0,0,0|2,0,0]=4 57 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [1,1,0,0,0,0|2,0,0]=4 58 B8R0.34 C=C(C)CC(C)(O)CC S433195 [1,1,0,0,0,0|2,0,0]=4 59 B8R0.34 CCC(C)(C)OC(=O)C S851981 [1,1,0,0,0,0|2,0,0]=4 60 B8R0.34 CCC(C)(O)CC(=O)O CDS000460 [1,1,0,0,0,0|2,0,0]=4 61 B8R0.34 COC(C)(C)CC(=O)C CDS001275 [1,1,0,0,0,0|0,0,0]=2 62 B8R0.11 COC(CCCCl)OC PH000494 [1,1,0,0,0,0|0,0,1]=3 63 B8R0.11 COC(CCCN)OC PH000174 [1,1,0,0,0,0|0,0,1]=3 64 B8R0.22 COC(CSC)CSC S612383 [1,1,0,0,0,0|1,1,0]=4 65 B8R0.31 C=CCP(=O)(OC)OC PH011365 [1,1,0,0,0,0|1,0,1]=4 66 B8R0.18 CCC(C(=O)C)C(C)C S373559 [0,1,0,0,1,0|2,0,0]=4 67 B8R0.36 CCC(O)(CC)C(=O)C PH007069 [0,1,0,0,1,0|2,0,0]=4 68 B10R0.145 COC(CN)CC(OC)OC SYX00322 [0,2,0,0,0,0|0,0,2]=4 69 B8R1.1 CCC1CNC(=O)C1 CBR00057 [1,0,0,1,0,0|2,0,0]=4 70 B8R1.4 CC1=CCCC(=O)C1 PH000095 [1,0,0,1,0,0|1,0,1]=4 71 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [1,0,0,1,0,0|2,0,0]=4 72 B8R1.2 CCC1CNCCO1 CDS009046 [1,0,0,1,0,0|2,0,0]=4 73 B8R1.2 COC1CC=CCC1 PH007914 [1,0,0,1,0,0|1,0,1]=4 74 B8R1.2 COC1CCCNC1 CDS007978 [1,0,0,1,0,0|2,0,0]=4 75 B8R1.8 CCCC1OCCO1 S364665 [1,0,0,1,0,0|0,0,1]=3 76 B8R1.7 CN(C)C1OCCO1 S416355 [0,0,0,1,1,0|2,0,0]=4 77 B10R1.31 CNC1CCN(C1)C(=O)C PH019360 [0,0,0,1,0,1|2,0,0]=4 78 B10R1.18 CC(=O)CC1CCCCC1 CDS001548 [0,1,0,1,0,0|2,0,0]=4 79 B10R1.64 CC(=O)CC1CCCC1=O L166758 [0,1,0,1,0,0|2,0,0]=4 80 B10R1.113 CC(C)C1CCCC(=O)C1 S883786 [0,1,0,1,0,0|2,0,0]=4 81 B10R2.71 O[C@H]1C[C@H]2CO[C@@H](C1)O2 T233072 [0,0,0,2,0,0|0,0,2]=4 82 B6R0.3 CCC(C)C(=O)N S799637 [1,0,0,0,1,0|2,0,0]=4 83 B6R0.3 CCC(O)C(=O)O CDS000492 [1,0,0,0,1,0|2,0,0]=4 84 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [1,0,0,0,1,0|2,0,0]=4 85 B6R0.3 CNC(C)C(=O)N CBR00065 [1,0,0,0,1,0|2,0,0]=4 86 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [1,0,0,0,1,0|1,0,0]=3 87 B8R0.9 CC(=O)OCC(O)CCl PH006987 [1,0,0,0,0,1|2,0,0]=4 88 B8R0.9 CC(=O)SCC(C)CCl S344397 [1,0,0,0,0,1|2,0,0]=4 89 B8R0.9 COC(=O)CNC(=O)C S785687 [1,0,0,0,0,1|0,0,2]=4