0 B10R1.329 CC1CC(CC(C1)(C)C)N PH009940 [0,0,0,0,0,0|1,0,0]=1 1 B10R1.329 CC1CC(CC(C1)(C)C)O S419001 [0,0,0,0,0,0|0,0,0]=0 2 B10R1.329 CC1CC(NC(C1)(C)C)C PH012624 [0,0,0,0,0,0|2,0,0]=2 3 B9R1.34 CC1CC(=O)CC(C1)C S419052 [1,0,0,0,0,0|0,0,2]=3 4 B9R1.34 C[C@@H]1C[C@@H](C[C@@H](C1)C)O PH019597 [1,0,0,0,0,0|0,0,0]=1 5 B9R1.66 CC1(CC(CCO1)N)C CDS009920 [1,0,0,0,0,0|2,0,0]=3 6 B9R1.66 CC1(CCCC(C1)O)C S480940 [1,0,0,0,0,0|0,0,0]=1 7 B9R1.66 CN1CCNC(C1)(C)C CBR00658 [1,0,0,0,0,0|2,0,0]=3 8 B11R1.10 C=CC1OC(CC(O1)(C)C)C S553247 [0,1,0,0,0,0|3,0,0]=4 9 B11R1.10 CC1=C/C(=N\O)/CC(C1)(C)C PH009073 [0,1,0,0,0,0|0,0,3]=4 10 B11R1.325 CC1CC(N(C(C1)(C)C)C)C PH012628 [0,1,0,0,0,0|2,0,0]=3 11 B11R1.1361 CC1CC(CC(=O)C1=O)(C)C S17354 [0,1,0,0,0,0|0,0,3]=4 12 B11R1.1361 CC1C[N+](CC(C1=O)C)(C)C T162272 [0,1,0,0,0,0|2,0,1]=4 13 B11R1.1362 CC1(CC(CC(C1)(C)C)N)C PH015354 [0,1,0,0,0,0|1,0,0]=2 14 B11R1.1362 CC1(CC(CC(C1)(C)C)O)C R750905 [0,1,0,0,0,0|0,0,0]=1 15 B11R1.1362 CC1(CC(CC(N1)(C)C)N)C L161489 [0,1,0,0,0,0|2,0,0]=3 16 B11R1.1362 CC1(CC(NC(N1)S)(C)O)C S565822 [0,1,0,0,0,0|2,1,0]=4 17 B11R1.1362 N1C(CC(CC1(C)C)O)(C)C S319686 [0,1,0,0,0,0|1,0,0]=2 18 B9R0.44 CCCC(=O)OC(C)(C)C PH007526 [0,0,1,0,0,0|1,0,2]=4 19 B9R0.44 CCOC(=O)CC(C)(C)C S547093 [0,0,1,0,0,0|1,0,2]=4 20 B9R0.44 C[N+](C)(C)CC(O)CC#N S343781 [0,0,1,0,0,0|2,0,1]=4 21 B9R0.53 CC(C)CS(=O)CC(C)C S767905 [0,0,1,0,0,0|1,0,1]=3 22 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [0,0,1,0,0,0|2,0,1]=4 23 B11R2.739 C1(CC2CC1C(C2)(C)C)O T258679 [0,0,0,1,0,0|0,0,0]=1 24 B11R2.739 CC1(CC2CC(=O)C1C2)C T245739 [0,0,0,1,0,0|0,0,2]=3 25 B9R1.36 CC1(CC(=O)C(C1)O)C T239054 [0,0,0,0,1,0|1,0,1]=3 26 B9R1.36 CC1(CC(C(C1)Br)Br)C T239070 [0,0,0,0,1,0|2,0,0]=3 27 B9R1.36 CC1(CC(C(C1)O)O)C T239062 [0,0,0,0,1,0|1,0,0]=2 28 B9R1.36 CC1CC(NC1=O)(C)C CBR01662 [0,0,0,0,1,0|1,0,2]=4 29 B9R1.38 CC1(C=C(C[C@H]1O)Br)C T256455 [0,0,0,0,1,0|1,0,2]=4 30 B9R1.38 CC1CC(=O)NC1(C)C CBR01605 [0,0,0,0,1,0|1,0,2]=4 31 B9R1.38 CC1CC(C(=O)O1)(C)C PH002288 [0,0,0,0,1,0|1,0,2]=4 32 B9R1.38 N1C(=O)C(CC1C)(C)C S950912 [0,0,0,0,1,0|1,0,2]=4 33 B8R0.21 C(=C/C(C)(C)C)\CCC S411981 [1,0,1,0,0,0|0,0,2]=4 34 B8R0.21 CC(C)(C)NCCCCl PH013728 [1,0,1,0,0,0|2,0,0]=4 35 B8R0.21 CC(C)(C)NCCCN CDS003052 [1,0,1,0,0,0|2,0,0]=4 36 B8R0.21 CC(C)(C)NCCCO PH012685 [1,0,1,0,0,0|1,0,0]=3 37 B8R0.21 CC(C)(C)OCCCCl S261300 [1,0,1,0,0,0|2,0,0]=4 38 B8R0.21 CC(C)(N)CNCCO S350753 [1,0,1,0,0,0|2,0,0]=4 39 B8R0.21 CCCCCC(C)(C)O S431567 [1,0,1,0,0,0|1,0,0]=3 40 B8R0.21 CCCCSC(C)(C)C S570575 [1,0,1,0,0,0|1,0,0]=3 41 B8R0.21 C[Si](C)(C)CCCCO S827878 [1,0,1,0,0,0|0,1,0]=3 42 B8R0.21 C[Si](C)(C)OCCCO PH008513 [1,0,1,0,0,0|1,1,0]=4 43 B8R0.24 C=C(CO)CC(C)(C)C S448338 [1,0,1,0,0,0|0,0,2]=4 44 B8R0.24 C=CC(C)CC(C)(C)C S431591 [1,0,1,0,0,0|0,0,2]=4 45 B8R0.24 CC(CS)CC(C)(C)C S663433 [1,0,1,0,0,0|0,1,0]=3 46 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [1,0,1,0,0,0|0,0,2]=4 47 B8R0.28 CC(=O)CCCC(C)C CDS000306 [1,0,1,0,0,0|0,0,2]=4 48 B8R0.28 CC(C)CCCC(=O)O CDS003381 [1,0,1,0,0,0|1,0,1]=4 49 B8R0.28 CC(C)CNCC(C)C S835676 [1,0,1,0,0,0|1,0,0]=3 50 B8R0.28 CC(C)COCC(C)O CDS018532 [1,0,1,0,0,0|1,0,0]=3 51 B8R0.28 CC(O)COCC(C)O PH011069 [1,0,1,0,0,0|2,0,0]=4 52 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [1,0,1,0,0,0|0,0,2]=4 53 B8R0.30 CC(C)(CCO)CCO PH007871 [1,0,1,0,0,0|1,0,0]=3 54 B8R0.30 CCCC(C)(O)CCC S431621 [1,0,1,0,0,0|1,0,0]=3 55 B8R0.34 CC(C)CC(C)(C)CO S444049 [1,0,1,0,0,0|0,0,0]=2 56 B8R0.34 CCC(C)(O)CC(C)C S411906 [1,0,1,0,0,0|1,0,0]=3 57 B8R0.34 CN(C)CC(C)(C)CO PH000106 [1,0,1,0,0,0|1,0,0]=3 58 B8R0.34 CNC(C)(C)CC(C)O PH007127 [1,0,1,0,0,0|1,0,0]=3 59 B8R1.4 CC1CC(CCN1)O CDS008819 [2,0,0,0,0,0|1,0,0]=3 60 B8R1.4 CC1CCCC(C1)N CDS007614 [2,0,0,0,0,0|1,0,0]=3 61 B8R1.4 CC1CCCC(C1)S CDS023316 [2,0,0,0,0,0|0,1,0]=3 62 B8R1.4 CC1CCOC(O1)C S346918 [2,0,0,0,0,0|2,0,0]=4 63 B8R1.4 CC1COCC(N1)C CDS019404 [2,0,0,0,0,0|2,0,0]=4 64 B8R1.4 CC1CSCC(O1)C S347396 [2,0,0,0,0,0|2,0,0]=4 65 B8R1.4 CN1CCCC(C1)N CDS007772 [2,0,0,0,0,0|2,0,0]=4 66 B8R1.4 C[C@H]1CN(CCN1)C CDS008983 [2,0,0,0,0,0|2,0,0]=4 67 B8R1.4 N1C(CCCC1C)C S379425 [2,0,0,0,0,0|1,0,0]=3 68 B8R1.4 N1C(CCCC1C)C S379727 [2,0,0,0,0,0|1,0,0]=3 69 B8R1.72 CC1(CCCCN1)C PH019129 [2,0,0,0,0,0|1,0,0]=3 70 B8R1.72 CC1(CCNCC1)C CDS012487 [2,0,0,0,0,0|1,0,0]=3 71 B8R1.72 CC1(CCNCC1)F OMC00032 [2,0,0,0,0,0|2,0,0]=4 72 B8R1.72 CC1(CNCCN1)C CDS009230 [2,0,0,0,0,0|2,0,0]=4 73 B8R1.72 CC1(CNCCO1)C CDS019319 [2,0,0,0,0,0|2,0,0]=4 74 B8R1.72 C[N+]1(CCCCC1)C S347310 [2,0,0,0,0,0|1,0,0]=3 75 B8R1.72 C[Si]1(CCCCC1)C S584983 [2,0,0,0,0,0|0,1,0]=3 76 B10R0.31 CC(CC(=O)O)CC(C)(C)C S415006 [0,1,1,0,0,0|0,0,1]=3 77 B10R0.37 COC(=O)C(O)CC(C)(C)C CDS021305 [0,1,1,0,0,0|1,0,1]=4 78 B10R1.171 C(=O)C1CCOC(C1)(C)C CDS021747 [1,1,0,0,0,0|1,0,1]=4 79 B10R1.171 CC1(CCC/C(=N/O)/C1)C PH009687 [1,1,0,0,0,0|0,0,1]=3 80 B10R1.307 CC1(COCC(N1)(C)C)C TMT00005 [1,1,0,0,0,0|2,0,0]=4 81 B10R1.485 CC1CCCC(O1)(C)CO PH018430 [1,1,0,0,0,0|1,0,0]=3 82 B10R1.485 CC1CCOC(O1)(C)CO S697842 [1,1,0,0,0,0|2,0,0]=4 83 B10R1.485 CN1CCCC(C1)(C)CO CBR00480 [1,1,0,0,0,0|1,0,0]=3 84 B10R1.33 CC1(CC(C(C1)CO)O)C T215082 [0,1,0,0,1,0|0,0,0]=2 85 B10R1.560 CC1(CC(C(O1)(C)C)O)C PH008193 [0,1,0,0,1,0|1,0,0]=3 86 B12R1.42 CC1CC(CC(C1)(C)C)N=C=S S648949 [0,2,0,0,0,0|0,1,0]=3 87 B12R1.242 CC1(CC(=NO)CC(N1)(C)C)C R128813 [0,2,0,0,0,0|1,0,1]=4 88 B12R1.4126 CC1(CC(CC(C1)(C)CN)O)C R260460 [0,2,0,0,0,0|0,0,0]=2 89 B12R1.510 CN1C(CC(CC1(C)C)O)(C)C S304433 [0,2,0,0,0,0|1,0,0]=3 90 B10R2.71 C1(CC2CCC(C1)O2)O T184810 [1,0,0,1,0,0|1,0,0]=3 91 B10R2.71 O[C@H]1C[C@H]2CO[C@@H](C1)O2 T233072 [1,0,0,1,0,0|2,0,0]=4 92 B10R2.179 CC12CCCC(=O)C1C2 T179531 [1,0,0,1,0,0|0,0,2]=4 93 B10R2.179 CC1CCCC2(C1C2)C T180742 [1,0,0,1,0,0|0,0,0]=2 94 B10R2.179 [C@H]1(CCCC2(C1C2)C)O T179604 [1,0,0,1,0,0|0,0,0]=2 95 B10R2.179 [C@H]1(CCCC2(C1C2)C)O T180033 [1,0,0,1,0,0|0,0,0]=2 96 B10R2.189 CC1(CCCC2C1C2)O T180122 [1,0,0,1,0,0|1,0,0]=3 97 B10R2.189 C[C@@]1(CCCC2C1C2)O T180017 [1,0,0,1,0,0|1,0,0]=3 98 B10R2.189 ClC1(CCCC2C1C2)Cl S360279 [1,0,0,1,0,0|2,0,0]=4 99 B12R2.5482 CC1(CCC(=O)C2OC2C1)C T202681 [0,0,0,1,0,1|1,0,1]=4 100 B12R2.766 C[C@H]1CC(=O)C2CC1C2(C)C T258598 [0,1,0,1,0,0|0,0,2]=4 101 B12R2.1012 C=C1C2CC(C(C2)C1(C)C)Cl S714348 [0,1,0,1,0,0|1,0,1]=4 102 B12R3.988 OC12CCC3C1CC(C3)C2 S312541 [0,0,0,2,0,0|2,0,0]=4 103 B8R0.14 C=CCC(O)C(C)(C)C PH009857 [0,0,1,0,1,0|0,0,2]=4 104 B8R0.14 CCCC(=O)C(C)(C)C CDS021484 [0,0,1,0,1,0|0,0,2]=4 105 B8R0.14 CCCC(C)C(C)(C)O S433187 [0,0,1,0,1,0|2,0,0]=4 106 B8R0.14 CCCC(O)C(C)(C)C S431532 [0,0,1,0,1,0|0,0,0]=2 107 B8R0.23 CC(C)CC(O)C(C)C S437425 [0,0,1,0,1,0|0,0,0]=2 108 B8R0.23 CC(O)CC(O)C(C)C PH010921 [0,0,1,0,1,0|1,0,0]=3 109 B8R0.12 CCCC(C)(C)C(=O)C PH011400 [0,0,1,0,1,0|0,0,2]=4 110 B8R0.12 CCCC(C)(O)C(C)C R436097 [0,0,1,0,1,0|2,0,0]=4 111 B8R1.19 CC1(CCOC1O)C T274453 [1,0,0,0,1,0|1,0,0]=3 112 B8R1.19 CN1CCOC1(C)C T152765 [1,0,0,0,1,0|2,0,0]=4 113 B8R1.51 CC1CCC(N1)(C)C CBR01640 [1,0,0,0,1,0|1,0,0]=3 114 B8R1.51 CC1CNC(C1)(C)C CBR01529 [1,0,0,0,1,0|1,0,0]=3 115 B8R1.51 CC1COC(O1)(C)C T332623 [1,0,0,0,1,0|2,0,0]=4 116 B8R1.51 CC1NC(CO1)(C)C PH016117 [1,0,0,0,1,0|2,0,0]=4 117 B10R0.105 CC(=CCC(C)(C)CCO)C T274461 [0,0,1,0,0,1|0,0,1]=3