0 B9R0.15 C=CCC(CCC)C(=O)O PH004878 [0,0,0,0,0,0|0,0,4]=4 1 B9R0.15 CC/C=C(\CCC)/C(=O)O PH002965 [0,0,0,0,0,0|0,0,0]=0 2 B9R0.15 CCCC(CCC)C(=O)Cl CDS001452 [0,0,0,0,0,0|1,0,2]=3 3 B8R0.15 CCN(CCO)C(=O)C PH010390 [1,0,0,0,0,0|3,0,0]=4 4 B8R0.22 CCCC(C=O)CCC PH014413 [1,0,0,0,0,0|0,0,2]=3 5 B10R0.23 CCC[C@@H](NC(=O)C)C(=O)O CDS000759 [0,1,0,0,0,0|1,0,2]=4 6 B10R0.30 CC/C=C(/C(=O)C)\C(=O)OC S125342 [0,1,0,0,0,0|2,0,1]=4 7 B10R0.139 CC/C=C(/CCC)\[Ge](C)(C)C T204099 [0,1,0,0,0,0|2,1,0]=4 8 B10R0.139 CC/C=C(/CCC)\[Si](C)(C)C T203173 [0,1,0,0,0,0|2,1,0]=4 9 B10R0.139 CC/C=C(/CCC)\[Sn](C)(C)C T204048 [0,1,0,0,0,0|3,0,0]=4 10 B10R0.139 CCCC(CCC)S(=O)(=O)O PH015877 [0,1,0,0,0,0|1,0,2]=4 11 B10R1.4 CS/C=C/1\CCCCC1=O L169943 [0,0,0,1,0,0|2,0,0]=3 12 B10R1.4 NCCN1CCCOC1=O CBR00826 [0,0,0,1,0,0|2,0,1]=4 13 B10R1.39 CCC1=C(SC=N1)C(=O)O OTV000450 [0,0,0,1,0,0|2,0,1]=4 14 B10R1.39 CCN1CCC[C@H]1C(=O)O CBR01772 [0,0,0,1,0,0|1,0,1]=3 15 B10R1.58 CC1=C(OC(=C1)C(=O)O)C CDS011379 [0,0,0,1,0,0|1,0,2]=4 16 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [0,0,0,1,0,0|1,0,2]=4 17 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [0,0,0,1,0,0|1,0,2]=4 18 B10R1.113 CN1CCNC(C1)C(=O)O CBR02466 [0,0,0,1,0,0|2,0,1]=4 19 B10R1.113 CN1CCOC(C1)C(=O)O CDS009752 [0,0,0,1,0,0|2,0,1]=4 20 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [0,0,0,1,0,0|1,0,2]=4 21 B10R1.348 OB(O)C1=CCCCCC1 CDS010279 [0,0,0,1,0,0|1,0,1]=3 22 B10R1.381 COCC1(CCC1)C(=O)O CBR00313 [0,0,0,1,0,0|1,0,2]=4 23 B7R0.5 CCCC(=C(C)C)C R289469 [2,0,0,0,0,0|2,0,0]=4 24 B7R0.5 CCOC(C)C(=O)O CBR01494 [2,0,0,0,0,0|1,0,1]=4 25 B7R0.5 CCSC(C)C(=O)O CBR01403 [2,0,0,0,0,0|1,0,1]=4 26 B7R0.5 CNCC(C)C(=O)O CBR01429 [2,0,0,0,0,0|1,0,1]=4 27 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [2,0,0,0,0,0|1,0,0]=3 28 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [2,0,0,0,0,0|1,0,1]=4 29 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [2,0,0,0,0,0|2,0,0]=4 30 B7R0.15 CCC(CC)C(=O)C PH016168 [2,0,0,0,0,0|1,0,1]=4 31 B7R0.15 CCC(CC)C(=O)N S378488 [2,0,0,0,0,0|1,0,1]=4 32 B7R0.15 CCN(CC)C(=O)[NH-] S586188 [2,0,0,0,0,0|2,0,0]=4 33 B7R0.7 C/C=C/C(O)CCC S417386 [2,0,0,0,0,0|0,0,2]=4 34 B7R0.7 CCCS(=O)CCC S440973 [2,0,0,0,0,0|1,0,1]=4 35 B7R0.7 CCOC(=O)CCI T255378 [2,0,0,0,0,0|2,0,0]=4 36 B7R0.7 CCOC(=O)CNC PH000310 [2,0,0,0,0,0|2,0,0]=4 37 B7R0.7 CCSC(=O)SCC S189634 [2,0,0,0,0,0|2,0,0]=4 38 B9R0.13 C(=C(\CC)/C(=O)C)\CCC S129674 [1,1,0,0,0,0|1,0,0]=3 39 B9R0.13 CCCC/C(=N\O)/C(=O)O PH007213 [1,1,0,0,0,0|2,0,0]=4 40 B9R0.13 CCN(CCCN)C(=O)C PH010126 [1,1,0,0,0,0|2,0,0]=4 41 B9R0.29 CCC(C)C(NC)C(=O)O S783234 [1,1,0,0,0,0|1,0,1]=4 42 B11R0.160 CCCCC(CC(C)C)C(=O)O PH010197 [0,2,0,0,0,0|0,0,2]=4 43 B11R0.160 CCCNC(CC(C)C)C(=O)O PH010416 [0,2,0,0,0,0|0,0,2]=4 44 B11R0.236 CCCC(NC(=O)CCl)C(=O)O S450839 [0,2,0,0,0,0|1,0,1]=4 45 B11R0.36 CCCCC(CCCC)C(=O)O PH002580 [0,2,0,0,0,0|0,0,2]=4 46 B11R0.78 CCCCCC(CCC)C(=O)O VBP00053 [0,2,0,0,0,0|0,0,2]=4 47 B9R1.6 CC(=O)C1CCCCC1 PH000084 [1,0,0,1,0,0|1,0,1]=4 48 B9R1.6 CC(O)C1=CCCCC1 PH015453 [1,0,0,1,0,0|1,0,1]=4 49 B9R1.6 O=C(O)C1=COCCC1 CDS022220 [1,0,0,1,0,0|1,0,0]=3 50 B9R1.6 O=C(O)C1=COCCO1 T325333 [1,0,0,1,0,0|2,0,0]=4 51 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [1,0,0,1,0,0|1,0,1]=4 52 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [1,0,0,1,0,0|1,0,1]=4 53 B9R1.6 OB(O)C1=CCCCC1 CDS004318 [1,0,0,1,0,0|1,0,1]=4 54 B9R1.22 C/C=C/1\N=C(OC1=O)C S739499 [1,0,0,1,0,0|1,0,1]=4 55 B9R1.33 NCCN1CCOC1=O CBR01024 [1,0,0,1,0,0|2,0,0]=4 56 B9R1.33 O=C1OCCN1CCO CDS013723 [1,0,0,1,0,0|2,0,0]=4 57 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [1,0,0,1,0,0|1,0,1]=4 58 B9R1.41 CC(=O)C1=C(CCC1)C R426032 [1,0,0,1,0,0|1,0,0]=3 59 B9R1.90 CCC1NC(=O)C1CC T173827 [1,0,0,1,0,0|1,0,1]=4 60 B9R1.119 CCC1(COC1)C(=O)O SYX00406 [1,0,0,1,0,0|1,0,1]=4 61 B9R1.179 COCC1(CC1)C(=O)O CDS008272 [1,0,0,1,0,0|1,0,1]=4 62 B9R1.2 C(=O)C1=CC(CCC1)C S895652 [1,0,0,1,0,0|0,0,0]=2 63 B9R1.89 C(=O)N1CCCCCC1 S430455 [1,0,0,1,0,0|1,0,1]=4 64 B9R1.89 O=CC1CCCCCC1 PH015086 [1,0,0,1,0,0|0,0,2]=4 65 B11R1.34 CCOC1=CC(=O)CC(C1)C T286362 [0,0,0,1,0,1|2,0,0]=4 66 B11R1.157 CC1CCCN(C1)CC(=O)O CBR00247 [0,0,0,1,0,1|1,0,1]=4 67 B11R1.742 O=C(O)CN1CCCCCC1 CBR00324 [0,0,0,1,0,1|1,0,1]=4 68 B11R1.178 O=C(O)C1=C(CCC1)C(=O)O S926728 [0,1,0,1,0,0|1,0,1]=4 69 B11R1.143 CN1CCCCCC1C(=O)O CBR00944 [0,1,0,1,0,0|1,0,1]=4 70 B11R1.225 COC(=O)[C@@H]1CC(OC1=O)C T260177 [0,1,0,1,0,0|1,0,1]=4 71 B11R1.471 CCC1=C(C(=O)OC1)C(=O)O T242861 [0,1,0,1,0,0|1,0,1]=4 72 B11R1.672 CC1C[C@H](C(C1C)C)C(=O)O S114979 [0,1,0,1,0,0|0,0,2]=4 73 B11R1.23 COC(=O)[C@@H]1C[C@@H](CCN1)C PH019376 [0,1,0,1,0,0|1,0,1]=4 74 B11R1.737 O=C(O)C1(CCCCCC1)O S459178 [0,1,0,1,0,0|0,0,2]=4 75 B11R2.845 O=C(O)C1CC2CCC1C2 S37738 [0,0,0,2,0,0|0,0,2]=4 76 B11R2.845 O=C(O)[C@H]1N[C@@H]2CC[C@H]1C2 CDS019191 [0,0,0,2,0,0|1,0,1]=4