0 B9R0.35 CCCC(=O)C(O)CCC S705500 [0,0,0,0,0,0|0,0,2]=2 1 B9R0.35 CCCC(O)C(O)CCC PH008194 [0,0,0,0,0,0|0,0,4]=4 2 B9R0.35 CCC[C@H](N)C(=O)OCC CDS021016 [0,0,0,0,0,0|2,0,1]=3 3 B9R0.35 CCNC(=O)C(=O)NCC L158526 [0,0,0,0,0,0|2,0,0]=2 4 B8R0.1 CC=CC(=O)NCCC T173770 [1,0,0,0,0,0|1,0,2]=4 5 B8R0.1 CCCCC(=O)CCC S456489 [1,0,0,0,0,0|0,0,1]=2 6 B8R0.1 CCCNC(=O)NCC S805858 [1,0,0,0,0,0|2,0,0]=3 7 B8R0.1 CCCNC(=O)OCC S361909 [1,0,0,0,0,0|2,0,0]=3 8 B8R0.1 CCOC(=O)CCOC CDS025273 [1,0,0,0,0,0|2,0,1]=4 9 B8R0.1 CCOC(=O)NCCO S391980 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.3 CCCC(=O)C(Br)CC PH011136 [1,0,0,0,0,0|1,0,1]=3 11 B8R0.3 CCCC(O)C(=O)CC PH008572 [1,0,0,0,0,0|0,0,2]=3 12 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.3 CCOC(=O)C(Cl)CC S918407 [1,0,0,0,0,0|2,0,1]=4 14 B8R0.3 CCOC(=O)C(F)CC S431370 [1,0,0,0,0,0|2,0,1]=4 15 B10R0.32 CCOC(=O)C(N)CC(C)C S846015 [0,1,0,0,0,0|2,0,1]=4 16 B10R0.32 CCOC(=O)C(O)CC(C)C CDS000270 [0,1,0,0,0,0|1,0,2]=4 17 B10R0.32 [C@H](N)(CC(C)C)C(=O)OCC S598895 [0,1,0,0,0,0|2,0,1]=4 18 B10R0.33 CC/C=C(\C#N)/C(=O)OCC S661201 [0,1,0,0,0,0|2,0,1]=4 19 B10R0.33 CCCC(CN)C(=O)OCC PH015720 [0,1,0,0,0,0|2,0,1]=4 20 B10R0.35 CCCC(C)C(=O)C(C)CC S504696 [0,1,0,0,0,0|1,0,1]=3 21 B10R0.35 CCOC(=O)[C@H](N)[C@@H](C)CC CDS021429 [0,1,0,0,0,0|2,0,1]=4 22 B10R1.2 CCC1NCCN(C1=O)C CDS011887 [0,0,0,1,0,0|3,0,0]=4 23 B10R1.2 CCN1CCNC(=O)C1=O PH011088 [0,0,0,1,0,0|2,0,0]=3 24 B10R1.4 CS/C=C/1\CCCCC1=O L169943 [0,0,0,1,0,0|2,0,1]=4 25 B10R1.4 NCCN1CCCCC1=O CBR02341 [0,0,0,1,0,0|3,0,0]=4 26 B10R1.7 C=C1CCCCCCC1O T181676 [0,0,0,1,0,0|1,0,2]=4 27 B10R1.7 C=C1CCCCCCC1O T232742 [0,0,0,1,0,0|1,0,2]=4 28 B10R1.7 CC1CCCCCCC1=O S53075 [0,0,0,1,0,0|1,0,1]=3 29 B10R1.11 CCOC(=O)C1=CCCC1 S942871 [0,0,0,1,0,0|2,0,0]=3 30 B10R1.118 CC1NC(=O)C(=O)OC1C S756261 [0,0,0,1,0,0|2,0,0]=3 31 B10R1.130 CCCN1CC(CC1=O)N CBR00820 [0,0,0,1,0,0|3,0,0]=4 32 B10R0.2 CCCC(N)CC(=O)OCC CBR01547 [0,0,0,0,0,1|2,0,1]=4 33 B10R0.2 CCN/C(=C/C(=O)OCC)/C S541214 [0,0,0,0,0,1|3,0,0]=4 34 B10R0.2 CCNC(=O)CC(=O)NCC TMT00065 [0,0,0,0,0,1|2,0,0]=3 35 B10R0.2 CCOC(=O)CC(=S)OCC S664936 [0,0,0,0,0,1|2,1,0]=4 36 B10R0.2 CCOC(=O)NC(=O)OCC PH006851 [0,0,0,0,0,1|2,0,0]=3 37 B10R0.2 CCOC(=O)[CH-]C(=O)OCC S602574 [0,0,0,0,0,1|2,0,0]=3 38 B7R0.1 CCCCSCCC S367192 [2,0,0,0,0,0|1,0,1]=4 39 B7R0.3 C(=C(/C)\CC)\CCO T295590 [2,0,0,0,0,0|2,0,0]=4 40 B7R0.3 C=C(CC)CCCC CDS000215 [2,0,0,0,0,0|1,0,1]=4 41 B7R0.3 CCCNC(=O)CCl OTV000047 [2,0,0,0,0,0|2,0,0]=4 42 B7R0.3 CCCOC(=O)CBr PH011324 [2,0,0,0,0,0|2,0,0]=4 43 B7R0.3 CCCOC(=O)CCl S431443 [2,0,0,0,0,0|2,0,0]=4 44 B7R0.3 CCCOC(=O)CN PH019063 [2,0,0,0,0,0|2,0,0]=4 45 B7R0.7 CCCC(Cl)CCC S563323 [2,0,0,0,0,0|1,0,1]=4 46 B7R0.7 CCCS(=O)CCC S440973 [2,0,0,0,0,0|1,0,0]=3 47 B7R0.7 CCOC(=O)CCI T255378 [2,0,0,0,0,0|2,0,0]=4 48 B7R0.7 CCOC(=O)CNC PH000310 [2,0,0,0,0,0|2,0,0]=4 49 B7R0.7 CCSC(=O)SCC S189634 [2,0,0,0,0,0|2,0,0]=4 50 B7R0.5 CCCC(=C(C)C)C R289469 [2,0,0,0,0,0|2,0,0]=4 51 B7R0.10 CCC(=O)C(O)CC CDS000463 [2,0,0,0,0,0|0,0,2]=4 52 B9R0.4 CCCCC(=O)CC(=O)C CDS001230 [1,1,0,0,0,0|0,0,2]=4 53 B9R0.4 CCCCC(=O)CC(=O)C S839590 [1,1,0,0,0,0|0,0,2]=4 54 B9R0.4 CCCNC(=O)CC(=O)C R466107 [1,1,0,0,0,0|1,0,1]=4 55 B9R0.4 CCCOC(=O)CC(=O)C CDS000562 [1,1,0,0,0,0|1,0,1]=4 56 B9R0.5 CCCCCC(=O)CCC S411825 [1,1,0,0,0,0|0,0,1]=3 57 B9R0.5 CCCCNC(=O)CCC EME00389 [1,1,0,0,0,0|0,0,1]=3 58 B9R0.5 CCCCNC(=O)CNC CBR01986 [1,1,0,0,0,0|1,0,1]=4 59 B9R0.5 CCCCNC(=O)NCC S802077 [1,1,0,0,0,0|1,0,1]=4 60 B9R0.5 CCCCNC(=O)OCC S406988 [1,1,0,0,0,0|1,0,1]=4 61 B9R0.5 CCNC(=O)NCCCO S804738 [1,1,0,0,0,0|2,0,0]=4 62 B9R0.5 CCNC(=O)NCCOC S804746 [1,1,0,0,0,0|2,0,0]=4 63 B9R0.5 CCOC(=O)CCCCI S677175 [1,1,0,0,0,0|1,0,1]=4 64 B9R0.5 CCOC(=O)CCCCN CDS023812 [1,1,0,0,0,0|1,0,1]=4 65 B9R0.5 CCOC(=O)NCCCBr PH001320 [1,1,0,0,0,0|2,0,0]=4 66 B9R0.8 CCCCC(=O)C(C)CC S431486 [1,1,0,0,0,0|0,0,1]=3 67 B9R0.8 CCCOC(=O)C(C)CC CDS000542 [1,1,0,0,0,0|1,0,0]=3 68 B9R0.18 CCCNC(=S)NCCC S521264 [1,1,0,0,0,0|1,1,0]=4 69 B9R0.18 O=C(CCCO)NCCO PH008175 [1,1,0,0,0,0|2,0,0]=4 70 B9R0.6 CCCC(C)C(=O)C(C)C S433179 [1,1,0,0,0,0|1,0,1]=4 71 B9R0.37 CCCC(=O)C(CC)CC S504769 [1,1,0,0,0,0|1,0,1]=4 72 B9R0.37 CCOC(=O)/C(=N/O)/CC S837296 [1,1,0,0,0,0|1,0,1]=4 73 B11R0.1 CCOC(=O)NC(=O)CC(=O)C PH005185 [0,1,0,0,0,1|1,0,1]=4 74 B11R0.5 C=CCCC(=O)CC(=O)OCC S349259 [0,1,0,0,0,1|1,0,1]=4 75 B11R0.177 CCOC(=O)C(N)C(=O)OCC PH015410 [0,1,0,0,0,1|2,0,0]=4 76 B11R0.11 CCCNC(=O)C(=O)NCCC S730513 [0,2,0,0,0,0|0,0,0]=2 77 B11R0.11 O=C(NCCCl)C(=O)NCCCl PH010991 [0,2,0,0,0,0|2,0,0]=4 78 B11R0.73 CCCCN(C)C(=O)C(Br)CC PH015204 [0,2,0,0,0,0|2,0,0]=4 79 B11R0.155 CCCCCC(=O)C(C)CCC S504874 [0,2,0,0,0,0|1,0,1]=4 80 B11R0.155 CCOC(=O)C(=O)NCCOC OTV000320 [0,2,0,0,0,0|1,0,0]=3 81 B11R0.149 CC(C)NC(=O)C(=O)NC(C)C PH004525 [0,2,0,0,0,0|2,0,0]=4 82 B11R0.57 CCCC(C(=O)OCC)[N+](=O)[O-] S918458 [0,2,0,0,0,0|1,0,1]=4 83 B9R1.2 CCC1COCC(=O)N1 CBR01631 [1,0,0,1,0,0|2,0,0]=4 84 B9R1.2 COC1=CC(=O)CCC1 T288349 [1,0,0,1,0,0|1,0,1]=4 85 B9R1.8 CCCC1=NCCCS1 PH000354 [1,0,0,1,0,0|1,1,0]=4 86 B9R1.15 COC1CCCC=C1Br T261521 [1,0,0,1,0,0|2,0,0]=4 87 B9R1.27 CC[C@H]1C(=CC[C@@H]1C)Br T219673 [1,0,0,1,0,0|1,0,0]=3 88 B9R1.27 CC[C@H]1C(=CC[C@@H]1C)I T219630 [1,0,0,1,0,0|1,0,0]=3 89 B9R1.33 O=C1CCCN1CCBr CDS019689 [1,0,0,1,0,0|2,0,0]=4 90 B9R1.49 C=C1CCCC(CC1)C T170666 [1,0,0,1,0,0|1,0,1]=4 91 B9R1.49 CC1CNC(=O)CCN1 CBR01349 [1,0,0,1,0,0|2,0,0]=4 92 B9R1.75 O=C(CCCl)NC1CC1 CBR00331 [1,0,0,1,0,0|2,0,0]=4 93 B9R1.90 CCC1NC(=O)C1CC T173827 [1,0,0,1,0,0|1,0,0]=3 94 B9R1.183 CCOC(=O)C1CC1C R425907 [1,0,0,1,0,0|1,0,1]=4 95 B9R1.3 CC1=CCCC(C1=O)C T297577 [1,0,0,1,0,0|1,0,1]=4 96 B9R1.3 CC1CCCC(=O)C1C CDS023514 [1,0,0,1,0,0|1,0,1]=4 97 B9R1.5 O=C1CCCCCC1=O PH003588 [1,0,0,1,0,0|0,0,0]=2 98 B9R1.11 CCC(=O)C1=CCCC1 T246662 [1,0,0,1,0,0|1,0,0]=3 99 B9R1.37 CC1C(=O)CC(=O)C1=O PH004761 [1,0,0,1,0,0|1,0,1]=4 100 B11R1.34 CCOC1=CC(=O)CC(C1)C T286362 [0,0,0,1,0,1|2,0,0]=4 101 B11R1.15 CCCC(=O)N1CCC(C1)N PH015378 [0,1,0,1,0,0|2,0,0]=4 102 B11R1.16 CCCC(=O)C1CCNCC1 CBR00415 [0,1,0,1,0,0|1,0,1]=4 103 B11R1.381 CCC1CNCCC(=O)N1C PH018620 [0,1,0,1,0,0|2,0,0]=4 104 B11R1.159 CC(C)N1CCNC(=O)C1=O PH015072 [0,1,0,1,0,0|2,0,0]=4 105 B11R1.561 CC1CCCC(CC1=O)(C)C T187402 [0,1,0,1,0,0|1,0,1]=4 106 B11R1.26 NCC1=C(CCCCCC1)Cl T163147 [0,1,0,1,0,0|2,0,0]=4 107 B11R1.26 O=C\1CCCCCC/C1=C\O R238813 [0,1,0,1,0,0|0,0,1]=3 108 B11R1.605 O=C1CCCC(=O)N1CCCl PH018015 [0,1,0,1,0,0|2,0,0]=4 109 B11R2.106 [C@@H]12CCCC(=O)[C@@H]1CCC2 T167339 [0,0,0,2,0,0|1,0,1]=4 110 B11R2.531 [C@H]12CCC(=O)C([C@H]1CC2)C T181080 [0,0,0,2,0,0|1,0,1]=4 111 B11R2.8 [C@@H]12CCC[C@@H]1[C@@H](C(=O)C2)C T298115 [0,0,0,2,0,0|1,0,1]=4 112 B11R2.54 [C@H]12OCCC[C@H]1C(=O)C2=C T219312 [0,0,0,2,0,0|2,0,0]=4 113 B11R2.474 O=C1CCCC2CCC1O2 T173460 [0,0,0,2,0,0|0,0,2]=4 114 B11R2.513 [C@@H]12CCCCCC(=O)C1C2 T172456 [0,0,0,2,0,0|1,0,1]=4 115 B11R2.513 [C@@H]12CCCCCC(=O)[C@@H]1C2 T172480 [0,0,0,2,0,0|1,0,1]=4 116 B11R2.3 O=C1CCCC12CCCS2 T251763 [0,0,0,2,0,0|0,1,1]=4