0 B9R0.17 C=CCN(CCO)CCO S553182 [0,0,0,0,0,0|2,0,2]=4 1 B9R0.17 CCCC(OCC)OCC CDS003894 [0,0,0,0,0,0|3,0,0]=3 2 B9R0.17 CCCN(CC#N)CCC S347744 [0,0,0,0,0,0|1,0,1]=2 3 B9R0.17 CCCN(CCC)CCC S429384 [0,0,0,0,0,0|0,0,0]=0 4 B9R0.17 CCCN(CCC)CCC S503630 [0,0,0,0,0,0|0,0,0]=0 5 B9R0.17 CCCN(CCC)CCN PH014853 [0,0,0,0,0,0|1,0,0]=1 6 B9R0.17 CCCP(CCC)CCC S741892 [0,0,0,0,0,0|0,1,0]=1 7 B9R0.17 CCOC(CNC)OCC S658650 [0,0,0,0,0,0|4,0,0]=4 8 B9R0.17 CCOC(CSC)OCC S379662 [0,0,0,0,0,0|4,0,0]=4 9 B9R0.17 NCCN(CCO)CCO S764817 [0,0,0,0,0,0|3,0,0]=3 10 B9R0.17 OCC[S+](CCO)CCO S501964 [0,0,0,0,0,0|4,0,0]=4 11 B8R0.22 CCCC(C=O)CCC PH014413 [1,0,0,0,0,0|2,0,1]=4 12 B10R0.79 CCCN(CCC)CC(C)O S347779 [0,1,0,0,0,0|0,0,0]=1 13 B10R0.90 CC#CCN(CCC)CCC PH007283 [0,1,0,0,0,0|0,0,1]=2 14 B10R0.90 CCCN(CCC)CCC#N S347787 [0,1,0,0,0,0|0,0,1]=2 15 B10R0.90 CCCN(CCC)CCCN PH014822 [0,1,0,0,0,0|0,0,0]=1 16 B10R0.90 NCCCN(CCO)CCO PH010627 [0,1,0,0,0,0|2,0,0]=3 17 B10R1.10 CC1CCCN(C1)CC#N KOB0169 [0,0,0,1,0,0|1,0,1]=3 18 B10R1.85 CCCN1CCCNCC1 PH014388 [0,0,0,1,0,0|1,0,0]=2 19 B10R1.85 CCNC1CCCCCC1 CBR00395 [0,0,0,1,0,0|2,0,0]=3 20 B10R1.85 ClCCN1CCCCCC1 CDS001460 [0,0,0,1,0,0|1,0,0]=2 21 B10R1.85 N#CCN1CCCCCC1 S369071 [0,0,0,1,0,0|1,0,1]=3 22 B10R1.85 NCCC1CCCCCC1 CBR01497 [0,0,0,1,0,0|2,0,0]=3 23 B10R1.85 OCCN1CCCCCC1 S362328 [0,0,0,1,0,0|1,0,0]=2 24 B7R0.7 CCCC(Cl)CCC S563323 [2,0,0,0,0,0|2,0,0]=4 25 B7R0.7 CCCS(=O)CCC S440973 [2,0,0,0,0,0|2,0,0]=4 26 B7R0.12 CCN(CC)COC S433551 [2,0,0,0,0,0|1,0,0]=3 27 B7R0.12 NCCN(CC)CC S727369 [2,0,0,0,0,0|1,0,0]=3 28 B9R0.40 CCCCN(CC)CC#N S343005 [1,1,0,0,0,0|1,0,1]=4 29 B9R0.40 CCN(CCO)CCCN PH009963 [1,1,0,0,0,0|1,0,0]=3 30 B11R0.351 CCCC(O)(CCC)C(=O)CC S309168 [0,2,0,0,0,0|1,0,1]=4 31 B11R0.35 CC(C)CN(CC#N)CC(C)C S433802 [0,2,0,0,0,0|1,0,1]=4 32 B11R0.35 CC(C)CN(CCN)CC(C)C PH011106 [0,2,0,0,0,0|1,0,0]=3 33 B11R0.35 CC(O)CN(CCO)CC(C)O S342297 [0,2,0,0,0,0|1,0,0]=3 34 B11R0.279 CCCN(CCC)CC(O)CC S619957 [0,2,0,0,0,0|0,0,0]=2 35 B11R0.279 CCCN(CCC)CC(O)CO R750913 [0,2,0,0,0,0|0,0,0]=2 36 B11R0.80 CCCN(CCC)CCCC#N S347752 [0,2,0,0,0,0|0,0,0]=2 37 B11R0.80 CCCN(CCC)CCCCO PH010579 [0,2,0,0,0,0|0,0,0]=2 38 B11R0.80 NCCCCN(CCO)CCO PH010479 [0,2,0,0,0,0|2,0,0]=4 39 B11R0.158 CCCCN(CC#N)CCCC S535575 [0,2,0,0,0,0|1,0,1]=4 40 B11R0.158 CCCCN(CCCl)CCCC PH019060 [0,2,0,0,0,0|1,0,0]=3 41 B11R0.158 CCCCN(CCCl)CCCC S376264 [0,2,0,0,0,0|1,0,0]=3 42 B11R0.158 CCCCN(CCN)CCCC CDS021437 [0,2,0,0,0,0|1,0,0]=3 43 B9R1.2 CC1CCCC(C1)CBr CDS021385 [1,0,0,1,0,0|2,0,0]=4 44 B9R1.2 CCN1CCCC(C1)Cl S443654 [1,0,0,1,0,0|1,0,0]=3 45 B9R1.7 CCCN1CCC(C1)N CBR01729 [1,0,0,1,0,0|1,0,0]=3 46 B9R1.8 ClCCN1CCCCC1 PH010519 [1,0,0,1,0,0|1,0,0]=3 47 B9R1.8 N#CCN1CCCCC1 S409871 [1,0,0,1,0,0|1,0,1]=4 48 B9R1.8 N1CCC(CC1)CCC S409944 [1,0,0,1,0,0|2,0,0]=4 49 B9R1.8 NCCC1CCCCC1 CDS013643 [1,0,0,1,0,0|2,0,0]=4 50 B9R1.8 SCCN1CCOCC1 CDS010625 [1,0,0,1,0,0|2,0,0]=4 51 B9R1.14 CCN1CCCC1CCl CBR01539 [1,0,0,1,0,0|1,0,0]=3 52 B9R1.14 CCN1CCC[C@H]1CO CBR02172 [1,0,0,1,0,0|1,0,0]=3 53 B9R1.33 CC1CCCN1CCO PH015834 [1,0,0,1,0,0|1,0,0]=3 54 B9R1.89 C(=O)N1CCCCCC1 S430455 [1,0,0,1,0,0|1,0,1]=4 55 B9R1.89 CCC1CCCNCC1 CBR01788 [1,0,0,1,0,0|2,0,0]=4 56 B9R1.89 CCN1CCCNCC1 CBR02337 [1,0,0,1,0,0|1,0,0]=3 57 B9R1.89 CNC1CCCCCC1 CBR00882 [1,0,0,1,0,0|2,0,0]=4 58 B9R1.175 CCCC1(CCC1)CN CBR01369 [1,0,0,1,0,0|2,0,0]=4 59 B9R1.175 CCCC1(CCC1)CO PH016191 [1,0,0,1,0,0|2,0,0]=4 60 B11R1.23 CC1CCCN(C1)C(=O)CCl PH009869 [0,1,0,1,0,0|1,0,1]=4 61 B11R1.852 O=C(CCl)N1CCCCCC1 PH010548 [0,1,0,1,0,0|1,0,1]=4 62 B11R1.34 CC1CN(CC(N1)C)CCO PH015312 [0,1,0,1,0,0|1,0,0]=3 63 B11R1.34 CC1CN(CC(O1)C)CCN CBR00131 [0,1,0,1,0,0|1,0,0]=3 64 B11R1.34 CC1CN(CC(O1)C)CCO S527483 [0,1,0,1,0,0|1,0,0]=3 65 B11R1.34 C[C@H]1CN(C[C@H](O1)C)CCN CDS004749 [0,1,0,1,0,0|1,0,0]=3 66 B11R1.157 CC1CCCN(C1)CC(=O)O CBR00247 [0,1,0,1,0,0|1,0,1]=4 67 B11R1.742 CC(O)CN1CCCCCC1 S350524 [0,1,0,1,0,0|0,0,0]=2 68 B11R1.742 O=C(O)CN1CCCCCC1 CBR00324 [0,1,0,1,0,0|1,0,1]=4 69 B11R1.117 NCCC1CCCCCCC1 CBR01321 [0,1,0,1,0,0|2,0,0]=4 70 B11R1.135 CN1CCCN(CC1)CCN PH016273 [0,1,0,1,0,0|1,0,0]=3 71 B11R1.189 NCCN1CCCC(C1)CO CBR01408 [0,1,0,1,0,0|1,0,0]=3 72 B11R1.203 CCCCC1CCCCCN1 PH015579 [0,1,0,1,0,0|2,0,0]=4 73 B11R1.203 CNCCN1CCCCCC1 PH017966 [0,1,0,1,0,0|0,0,0]=2 74 B11R1.203 N#CCCN1CCCCCC1 S369098 [0,1,0,1,0,0|0,0,1]=3 75 B11R1.203 NCCCN1CCCCCC1 PH005125 [0,1,0,1,0,0|0,0,0]=2 76 B11R1.203 OCCCN1CCCCCC1 CBR00469 [0,1,0,1,0,0|0,0,0]=2 77 B11R2.36 C[C@@H]1CN2CCC[C@@H]2CN1 PH018826 [0,0,0,2,0,0|1,0,0]=3 78 B11R2.36 OC1CCC2CCCC2C1 S350508 [0,0,0,2,0,0|2,0,0]=4 79 B11R2.36 [C@@H]12CCC[C@@H]1CN(CC2)C T167525 [0,0,0,2,0,0|2,0,0]=4 80 B11R2.106 CC1NCCN2C1CCC2 CBR01507 [0,0,0,2,0,0|1,0,0]=3 81 B11R2.106 [C@@H]12CCC[C@H]([C@@H]1CCC2)O T167320 [0,0,0,2,0,0|2,0,0]=4 82 B11R2.248 OCCC1CC2CCC1C2 S455563 [0,0,0,2,0,0|2,0,0]=4 83 B11R2.248 OCCN1CC2CCC1C2 CBR01377 [0,0,0,2,0,0|1,0,0]=3 84 B11R2.1098 CCC12OCCN1CCO2 S502715 [0,0,0,2,0,0|2,0,0]=4 85 B11R2.1098 NCC12CCCN1CCC2 CBR00682 [0,0,0,2,0,0|1,0,0]=3