0 B8R0.7 C=CCCCOC(C)=O D88422 [0,0,0,0,0,0|0,0,0]=0 1 B8R0.7 C=CCOCCC(=O)O D88301 [0,0,0,0,0,0|3,0,0]=3 2 B8R0.7 CC(=O)NCCCCN H12005 [0,0,0,0,0,0|2,0,1]=3 3 B8R0.7 CCCCCO[N+](=O)[O-] D88263 [0,0,0,0,0,0|2,0,2]=4 4 B8R0.7 CCCC\C=C\C(C)=O D91847 [0,0,0,0,0,0|1,0,3]=4 5 B7R0.1 C=CCCCCCC D91846 [1,0,0,0,0,0|1,0,1]=3 6 B7R0.1 CCCCCON=O D88264 [1,0,0,0,0,0|1,0,2]=4 7 B7R0.1 C\C=C\CCCCC D91810 [1,0,0,0,0,0|1,0,2]=4 8 B7R0.4 C=C(C)CCCCC D91350 [1,0,0,0,0,0|1,0,2]=4 9 B7R0.4 C=CCSCC(=O)O W18604 [1,0,0,0,0,0|2,0,0]=3 10 B7R0.4 CC(=O)NCCCO W12709 [1,0,0,0,0,0|2,0,0]=3 11 B7R0.4 CCOCCC(C)=O D90475 [1,0,0,0,0,0|1,0,2]=4 12 B7R0.4 COCCOC(=O)Cl D89328 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.4 NCCCCC(=O)O T70410 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.4 O=C(O)CCCCO C72352 [1,0,0,0,0,0|2,0,1]=4 15 B9R0.1 CC[C@H](C)CCOC(C)=O D88426 [0,1,0,0,0,0|0,0,2]=3 16 B9R0.2 C=CCCCCOC(C)=O D88421 [0,1,0,0,0,0|0,0,0]=1 17 B9R0.2 CCCCC\C=C\C(C)=O D91739 [0,1,0,0,0,0|1,0,2]=4 18 B9R0.46 C=CC(=O)OCCCCCl AC5628 [0,1,0,0,0,0|1,0,2]=4 19 B9R0.46 CCCCCCC(=O)CC D91660 [0,1,0,0,0,0|1,0,2]=4 20 B9R0.48 CCC[C@H](C)CCC(C)=O D91303 [0,1,0,0,0,0|1,0,2]=4 21 B9R0.55 CC(=O)NCCNC(C)=O D89840 [0,1,0,0,0,0|2,0,1]=4 22 B9R1.7 COC[C@H]1COC(=O)O1 D91503 [0,0,0,1,0,0|2,0,1]=4 23 B9R1.7 COC[C@H]1COC(=O)O1 D91506 [0,0,0,1,0,0|2,0,1]=4 24 B9R1.13 CC(=O)N[C@H]1CCNC1 D75567 [0,0,0,1,0,0|2,0,1]=4 25 B6R0.6 C=CCCCC#N D90957 [2,0,0,0,0,0|1,0,1]=4 26 B6R0.6 C=CCCCCC D90784 [2,0,0,0,0,0|0,0,1]=3 27 B6R0.6 C=CCC\C=C\C T71838 [2,0,0,0,0,0|0,0,1]=3 28 B6R0.6 C=CCSCCC F13976 [2,0,0,0,0,0|1,0,1]=4 29 B6R0.6 CCCCOCC D88684 [2,0,0,0,0,0|0,0,2]=4 30 B6R0.6 COCCCNN AC7433 [2,0,0,0,0,0|2,0,0]=4 31 B6R0.6 COCCCOC D87951 [2,0,0,0,0,0|1,0,1]=4 32 B6R0.6 C\C=C/CCCC D90859 [2,0,0,0,0,0|1,0,1]=4 33 B6R0.6 C\C=C/CCCO D90944 [2,0,0,0,0,0|2,0,0]=4 34 B6R0.6 C\C=C\CCCC D90785 [2,0,0,0,0,0|1,0,1]=4 35 B6R0.6 C\C=C\CCCO D71247 [2,0,0,0,0,0|2,0,0]=4 36 B6R0.4 C=C(C)CCCC D91349 [2,0,0,0,0,0|1,0,1]=4 37 B6R0.4 C=CCCC(=C)C D91319 [2,0,0,0,0,0|1,0,0]=3 38 B6R0.4 C=CCCC(C)=O D90803 [2,0,0,0,0,0|0,0,0]=2 39 B6R0.4 C=CCCC(C)C D91308 [2,0,0,0,0,0|1,0,1]=4 40 B6R0.4 C=CCNC(N)=O D88233 [2,0,0,0,0,0|2,0,0]=4 41 B6R0.4 CC(=O)NCCCl 57501 [2,0,0,0,0,0|2,0,0]=4 42 B6R0.4 CCC#CC(C)=O D90939 [2,0,0,0,0,0|1,0,1]=4 43 B6R0.4 CCCC=C(C)C T72209 [2,0,0,0,0,0|2,0,0]=4 44 B6R0.4 CCCCC(=O)Br D92781 [2,0,0,0,0,0|1,0,1]=4 45 B8R0.1 CCC[C@H](C)COC=O D90641 [1,1,0,0,0,0|0,0,2]=4 46 B8R0.4 C=CCCCCCC=C D91681 [1,1,0,0,0,0|1,0,1]=4 47 B8R0.4 C=CCCCCCCC D91747 [1,1,0,0,0,0|1,0,1]=4 48 B8R0.4 C=CCCCCCCO F14752 [1,1,0,0,0,0|1,0,1]=4 49 B8R0.4 CCCCCC\C=C\I AT25372 [1,1,0,0,0,0|1,0,1]=4 50 B8R0.4 C\C=C\CCCCCC D91716 [1,1,0,0,0,0|1,0,1]=4 51 B8R0.8 CCCCC(=O)C(C)=O D90861 [1,1,0,0,0,0|1,0,1]=4 52 B8R0.9 CC(=O)NC[C@@H](C)CN T70216 [1,1,0,0,0,0|2,0,0]=4 53 B8R0.28 O=C(Cl)CCCC(=O)Cl F53553 [1,1,0,0,0,0|2,0,0]=4 54 B8R0.28 O=C([O-])CCCC(=O)[O-] D90710 [1,1,0,0,0,0|2,0,0]=4 55 B10R0.3 CCC[C@H](C)CCOC(C)=O T70972 [0,2,0,0,0,0|0,0,2]=4 56 B10R0.4 CCCC\C=C\COC(C)=O D88386 [0,2,0,0,0,0|0,0,2]=4 57 B10R0.1 C=CCCCCC(=O)OCC D86379 [0,2,0,0,0,0|1,0,0]=3 58 B10R0.1 C=CCNCCC(=O)OCC 92547 [0,2,0,0,0,0|2,0,0]=4 59 B8R1.2 C=C[C@@H]1CC=CCC1 D92779 [1,0,0,1,0,0|1,0,0]=3 60 B8R1.2 O=C[C@@H]1CC=CCC1 28448 [1,0,0,1,0,0|2,0,0]=4 61 B8R1.1 O=C1C[C@H](CO)CN1 D84364 [1,0,0,1,0,0|2,0,0]=4 62 B8R1.4 C[C@H]1CCCC(=O)C1 94623 [1,0,0,1,0,0|0,0,2]=4 63 B8R1.7 CC(=O)C1=CCC=C1 77833 [1,0,0,1,0,0|0,0,2]=4 64 B8R1.7 O=C(O)[C@@H]1C=CCO1 60334 [1,0,0,1,0,0|2,0,0]=4 65 B10R1.130 C=CC[C@H]1CC(=O)OC1=O D88407 [0,1,0,1,0,0|0,0,1]=3 66 B10R1.149 COC(=O)C1=C(N)CCC1 S10370 [0,1,0,1,0,0|2,0,0]=4