0 B10R0.74 CCCCCCCC(=O)CC S544043 [0,0,0,0,0,0|0,0,4]=4 1 B10R0.74 CCCCCCCC(=O)NO CDS000528 [0,0,0,0,0,0|2,0,2]=4 2 B10R0.74 CCCCCCCC(=O)N[O-] S756199 [0,0,0,0,0,0|2,0,2]=4 3 B10R0.74 CCCCCCCC(O)CC CDS001495 [0,0,0,0,0,0|0,0,2]=2 4 B9R0.2 CCCCCCCC(C)Br S438758 [1,0,0,0,0,0|1,0,1]=3 5 B9R0.2 COCCCCCC(=O)O CBR00492 [1,0,0,0,0,0|2,0,1]=4 6 B9R0.45 CCCCCCCCNC CDS003222 [1,0,0,0,0,0|1,0,1]=3 7 B9R0.45 CCCCCCCCON PH014161 [1,0,0,0,0,0|2,0,0]=3 8 B9R0.45 CCCCCCCC[Hg]Cl S572551 [1,0,0,0,0,0|2,0,0]=3 9 B9R0.45 CCCCCCCN=C=S PH011071 [1,0,0,0,0,0|2,0,1]=4 10 B9R0.45 CCCCCCOCC#N S240370 [1,0,0,0,0,0|2,0,1]=4 11 B9R0.45 CCCCCCSCCO S362344 [1,0,0,0,0,0|2,0,1]=4 12 B9R0.45 CCCCCNCCC#N PH011475 [1,0,0,0,0,0|2,0,1]=4 13 B9R0.45 CCCCCNCCCC OTV000733 [1,0,0,0,0,0|1,0,2]=4 14 B9R0.45 CCCCNCCCCO PH011467 [1,0,0,0,0,0|2,0,1]=4 15 B9R0.45 CSCCCCCCSC S347825 [1,0,0,0,0,0|2,0,1]=4 16 B9R0.45 N#CCCCCCCC=O PH008272 [1,0,0,0,0,0|2,0,1]=4 17 B9R0.46 CCCCCC[C@@H](C)CBr PH007998 [1,0,0,0,0,0|2,0,1]=4 18 B9R0.46 CCCCOCC(O)CCl R345563 [1,0,0,0,0,0|2,0,1]=4 19 B9R0.46 CCCCOCC(O)CO PH010017 [1,0,0,0,0,0|2,0,1]=4 20 B11R0.40 C=CS(=O)CCCCCCCC R395390 [0,1,0,0,0,0|1,0,1]=3 21 B11R0.40 CCCCCCCCC(O)C#N PH007041 [0,1,0,0,0,0|1,0,1]=3 22 B11R0.40 CCCCCCCCC([NH3+])CO L498629 [0,1,0,0,0,0|2,0,1]=4 23 B11R0.42 CCCCCCCC(Br)C(=O)O PH002927 [0,1,0,0,0,0|2,0,0]=3 24 B11R0.42 CCCCCCCC(C)C(=O)O S874582 [0,1,0,0,0,0|2,0,0]=3 25 B11R1.54 CCC1CCCCC1(O)CC S346012 [0,0,0,1,0,0|0,0,2]=3 26 B11R1.101 O=C1C=CCCCCCCC1 T231835 [0,0,0,1,0,0|0,0,2]=3 27 B11R1.381 CCN1CCCC[C@@H](C1=O)N CDS006876 [0,0,0,1,0,0|3,0,0]=4 28 B11R1.410 C=CC1(CCCCCCC1)O R239682 [0,0,0,1,0,0|0,0,0]=1 29 B8R0.4 C#CCCCCCCO SYX00205 [2,0,0,0,0,0|0,0,2]=4 30 B8R0.4 C(=C/CCCCCO)\C T264652 [2,0,0,0,0,0|0,0,2]=4 31 B8R0.4 CC#CCCCCCO T264709 [2,0,0,0,0,0|0,0,2]=4 32 B8R0.4 CCCCCCCSC S570729 [2,0,0,0,0,0|1,0,1]=4 33 B8R0.4 CCCCCCC[Hg]Cl S572500 [2,0,0,0,0,0|2,0,0]=4 34 B8R0.4 CCCCCSCCO S357928 [2,0,0,0,0,0|1,0,0]=3 35 B8R0.4 CCCCNCCCC S367869 [2,0,0,0,0,0|1,0,1]=4 36 B8R0.4 CCCCNCCCC S503894 [2,0,0,0,0,0|1,0,1]=4 37 B8R0.4 CCCCNCCCC S566152 [2,0,0,0,0,0|1,0,1]=4 38 B8R0.4 CCNCCCCCO PH007898 [2,0,0,0,0,0|1,0,0]=3 39 B8R0.4 COCCCNCCO OTV000453 [2,0,0,0,0,0|2,0,0]=4 40 B8R0.4 CSCCCCCCO S931667 [2,0,0,0,0,0|1,0,0]=3 41 B8R0.4 OCCCNCCCO PH010217 [2,0,0,0,0,0|2,0,0]=4 42 B8R0.4 [NH2+](CCCC)CCCC S348880 [2,0,0,0,0,0|1,0,1]=4 43 B8R0.7 CCCCCCC(C)C S430935 [2,0,0,0,0,0|1,0,1]=4 44 B8R0.7 CCCCCCC(C)Cl S564516 [2,0,0,0,0,0|1,0,1]=4 45 B10R0.4 CC(C)CCCCCCCO PH008704 [1,1,0,0,0,0|1,0,1]=4 46 B10R0.4 CCCCCCCCC(C)N T151068 [1,1,0,0,0,0|1,0,1]=4 47 B10R0.6 CCCCCC(O)CC(C)C S417432 [1,1,0,0,0,0|1,0,1]=4 48 B10R0.75 CCCCCCC(O)C(C)C S417424 [1,1,0,0,0,0|1,0,1]=4 49 B10R0.71 C#CCCCCCCCCC CDS001229 [1,1,0,0,0,0|0,0,2]=4 50 B10R0.71 C=CCC/C=C\CCCCO S310573 [1,1,0,0,0,0|0,0,2]=4 51 B10R0.71 CCCCCCCCCCF S570354 [1,1,0,0,0,0|0,0,2]=4 52 B10R0.71 CCCCCCCCN=C=S CDS013725 [1,1,0,0,0,0|1,0,1]=4 53 B10R0.71 CCCCCCCCSCC S570656 [1,1,0,0,0,0|0,0,2]=4 54 B10R0.71 CCCCCCCSCCO S362220 [1,1,0,0,0,0|1,0,1]=4 55 B10R0.71 CCCCCCNCCCC OTV000454 [1,1,0,0,0,0|0,0,2]=4 56 B10R0.71 CCCCCCOCCCN S392022 [1,1,0,0,0,0|1,0,1]=4 57 B10R0.71 CCCCCNCCCCC S503770 [1,1,0,0,0,0|0,0,2]=4 58 B10R0.71 COCCCCCCCCN PH012543 [1,1,0,0,0,0|1,0,1]=4 59 B10R0.71 ICCCCCCCCCI S764507 [1,1,0,0,0,0|1,0,1]=4 60 B10R0.71 [NH2+](CCCCl)CCCCCC R738158 [1,1,0,0,0,0|1,0,1]=4 61 B12R0.248 C=CC(=O)OCCCCCCCC CDS004485 [0,2,0,0,0,0|0,0,2]=4 62 B12R0.248 OCCCCCCCCC(O)CO CDS000271 [0,2,0,0,0,0|1,0,1]=4 63 B12R0.312 C=CS(=O)(=O)CCCCCCCC R395404 [0,2,0,0,0,0|1,0,1]=4 64 B12R0.216 CCCCC(CC)CCC(O)CC S392065 [0,2,0,0,0,0|0,0,2]=4 65 B12R0.130 C=CC(O)CSCCN(CC)CC S834025 [0,2,0,0,0,0|2,0,0]=4 66 B10R1.10 CCCC1CCCC(=O)O1 CDS001273 [1,0,0,1,0,0|1,0,1]=4 67 B10R1.18 CC(C)CC1CCCCC1 S564869 [1,0,0,1,0,0|1,0,1]=4 68 B10R1.18 CC(O)CN1CCCCC1 S418854 [1,0,0,1,0,0|1,0,1]=4 69 B10R1.18 OB(O)CC1CCCCC1 CDS004056 [1,0,0,1,0,0|2,0,0]=4 70 B10R1.38 C[C@@]1(CCCC[C@H]1CN)O BBO000381 [1,0,0,1,0,0|1,0,1]=4 71 B10R1.61 CC(O)C1CCCCC1O S362417 [1,0,0,1,0,0|1,0,1]=4 72 B10R1.78 CC1CCCCCCCC1 T187364 [1,0,0,1,0,0|1,0,1]=4 73 B10R1.4 CCCC1CCCCC1O S365769 [1,0,0,1,0,0|1,0,1]=4 74 B10R1.7 C=C1CCCCCCC1O T181676 [1,0,0,1,0,0|1,0,0]=3 75 B10R1.7 C=C1CCCCCCC1O T232742 [1,0,0,1,0,0|1,0,0]=3 76 B10R1.7 CC1CCCCCCC1=O S53075 [1,0,0,1,0,0|1,0,0]=3 77 B10R1.17 BrCCCC1CCCCC1 S345016 [1,0,0,1,0,0|1,0,1]=4 78 B10R1.17 ClCCCC1CCCCC1 R426857 [1,0,0,1,0,0|1,0,1]=4 79 B10R1.17 N#CCCC1CCCCC1 PH010247 [1,0,0,1,0,0|1,0,1]=4 80 B10R1.17 O=CCCC1CCCCC1 CDS019184 [1,0,0,1,0,0|1,0,0]=3 81 B10R1.29 CCCCN1CCCC1=O S434221 [1,0,0,1,0,0|2,0,0]=4 82 B10R1.85 NCCC1CCCCCC1 CBR01497 [1,0,0,1,0,0|1,0,1]=4 83 B10R1.185 C1=CCCCCCCCC1 S462977 [1,0,0,1,0,0|0,0,0]=2 84 B10R1.15 CC(C=O)C1CCCCC1 PH015130 [1,0,0,1,0,0|2,0,0]=4 85 B10R1.15 CCC(O)C1CCCCC1 PH000035 [1,0,0,1,0,0|0,0,2]=4 86 B10R1.230 C#C[C@]1(CCCC[C@H]1C)O PH016335 [1,0,0,1,0,0|0,0,2]=4 87 B10R1.232 C=CC1(CCC=CCC1)O T272213 [1,0,0,1,0,0|0,0,2]=4 88 B12R1.150 O=C1CCCCCCCCC1O S116742 [0,1,0,1,0,0|0,0,1]=3 89 B12R1.43 O=C(O)C(Br)CC1CCCCC1 PH016309 [0,1,0,1,0,0|2,0,0]=4 90 B12R1.1677 OCC(O)CCC1(CCCC1)O PH001766 [0,1,0,1,0,0|1,0,1]=4 91 B12R1.482 C=C1CC1CC(O)CCCCC R240346 [0,1,0,1,0,0|1,0,0]=3 92 B12R2.4134 C=CC1(CC2CCCC1C2)O T247871 [0,0,0,2,0,0|0,0,0]=2 93 B12R2.2016 C1CCCCC2OC2CCC1 S765066 [0,0,0,2,0,0|0,0,2]=4 94 B12R2.2412 C12CCCCC1(CCCC2)O T185485 [0,0,0,2,0,0|0,0,2]=4 95 B12R2.694 O=C1C2CCCCCC1CC2 T187623 [0,0,0,2,0,0|2,0,0]=4