0 B9R0.15 C=CCC(CCC)C(=O)O PH004878 [0,0,0,0,0,0|1,0,2]=3 1 B9R0.15 CC/C=C(\CCC)/C(=O)O PH002965 [0,0,0,0,0,0|1,0,2]=3 2 B9R0.15 CCCC(CCC)C(=O)Cl CDS001452 [0,0,0,0,0,0|1,0,0]=1 3 B8R0.15 CCN(CCO)C(=O)C PH010390 [1,0,0,0,0,0|3,0,0]=4 4 B8R0.22 C(=O)N(CCO)CCO S617296 [1,0,0,0,0,0|3,0,0]=4 5 B8R0.22 CCCC(C=O)CCC PH014413 [1,0,0,0,0,0|0,0,0]=1 6 B10R0.23 CCC[C@@H](NC(=O)C)C(=O)O CDS000759 [0,1,0,0,0,0|2,0,1]=4 7 B10R0.73 CCOC(OCC)C(=O)NN PH007895 [0,1,0,0,0,0|2,0,0]=3 8 B10R0.139 CCCC(CCC)S(=O)(=O)O PH015877 [0,1,0,0,0,0|2,0,0]=3 9 B10R1.4 CCCC1CCCCC1O S365769 [0,0,0,1,0,0|1,0,2]=4 10 B10R1.4 N#CCC1CCCCC1=O PH008486 [0,0,0,1,0,0|2,0,1]=4 11 B10R1.4 NCCN1CCCCC1=O CBR02341 [0,0,0,1,0,0|3,0,0]=4 12 B10R1.4 NCCN1CCCOC1=O CBR00826 [0,0,0,1,0,0|3,0,0]=4 13 B10R1.4 O=C1NCCNC1CCO CBR00279 [0,0,0,1,0,0|2,0,0]=3 14 B10R1.39 CCN1CCC[C@H]1C(=O)O CBR01772 [0,0,0,1,0,0|2,0,0]=3 15 B10R1.58 CN1CC(CC1=O)C(=O)N PH010329 [0,0,0,1,0,0|2,0,1]=4 16 B10R1.113 CC(=O)N1CCCC(C1)N CBR00904 [0,0,0,1,0,0|3,0,0]=4 17 B10R1.113 CC(=O)N1CCCC(C1)O CBR01458 [0,0,0,1,0,0|3,0,0]=4 18 B10R1.113 CN1CCCC(C1)C(=N)N CBR02420 [0,0,0,1,0,0|2,0,0]=3 19 B10R1.113 CN1CCCC(C1)C(=O)N PH013754 [0,0,0,1,0,0|1,0,0]=2 20 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [0,0,0,1,0,0|2,0,0]=3 21 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [0,0,0,1,0,0|2,0,0]=3 22 B10R1.113 CN1CCNC(C1)C(=O)O CBR02466 [0,0,0,1,0,0|3,0,0]=4 23 B10R1.113 CN1CCOC(C1)C(=O)O CDS009752 [0,0,0,1,0,0|3,0,0]=4 24 B10R1.113 CN1CCOC(C1)C(=S)N PH015028 [0,0,0,1,0,0|2,1,0]=4 25 B10R1.113 NC(=O)[C@H]1CCC[C@@H](C1)N CDS023691 [0,0,0,1,0,0|1,0,0]=2 26 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [0,0,0,1,0,0|2,0,0]=3 27 B10R1.113 O=C(O)C1CNCC(C1)O CDS021813 [0,0,0,1,0,0|3,0,0]=4 28 B10R1.130 CCCN1CC(CC1=O)N CBR00820 [0,0,0,1,0,0|3,0,0]=4 29 B10R1.348 NC(=S)N1CCCCCC1 CBR01182 [0,0,0,1,0,0|1,1,0]=3 30 B10R1.348 O=C(O)C1CCC=CCC1 T165824 [0,0,0,1,0,0|1,0,2]=4 31 B10R1.348 O=[N+]([O-])C1CCCCCC1 S919098 [0,0,0,1,0,0|2,0,0]=3 32 B10R1.381 CCNC1(CNC1)C(=O)N PH019146 [0,0,0,1,0,0|2,0,0]=3 33 B10R1.381 COCC1(CCC1)C(=O)O CBR00313 [0,0,0,1,0,0|2,0,0]=3 34 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [2,0,0,0,0,0|1,0,0]=3 35 B7R0.5 CCOC(C)C(=O)O CBR01494 [2,0,0,0,0,0|2,0,0]=4 36 B7R0.5 CCSC(C)C(=O)O CBR01403 [2,0,0,0,0,0|2,0,0]=4 37 B7R0.5 CNCC(C)C(=O)O CBR01429 [2,0,0,0,0,0|2,0,0]=4 38 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [2,0,0,0,0,0|2,0,0]=4 39 B7R0.12 CCC(COC)NN PH019431 [2,0,0,0,0,0|2,0,0]=4 40 B7R0.12 CCOC(CC)CN CBR01063 [2,0,0,0,0,0|1,0,1]=4 41 B7R0.15 C=C(C)C(CC)CC R289272 [2,0,0,0,0,0|2,0,0]=4 42 B7R0.15 CCC(CC)C(=O)C PH016168 [2,0,0,0,0,0|1,0,0]=3 43 B7R0.15 CCC(CC)C(=O)N S378488 [2,0,0,0,0,0|0,0,0]=2 44 B7R0.15 CCN(CC)C(=N)N S385425 [2,0,0,0,0,0|2,0,0]=4 45 B7R0.15 CCN(CC)C(=O)[NH-] S586188 [2,0,0,0,0,0|1,0,1]=4 46 B7R0.7 CCCC(Cl)CCC S563323 [2,0,0,0,0,0|1,0,0]=3 47 B7R0.7 CCCC(S)CCO CDS001520 [2,0,0,0,0,0|1,1,0]=4 48 B7R0.7 CCCS(=O)CCC S440973 [2,0,0,0,0,0|1,0,0]=3 49 B9R0.13 C(=C(\CC)/C(=O)C)\CCC S129674 [1,1,0,0,0,0|1,0,1]=4 50 B9R0.13 CCN(CCCN)C(=O)C PH010126 [1,1,0,0,0,0|2,0,0]=4 51 B9R0.29 CCC(C)C(NC)C(=O)O S783234 [1,1,0,0,0,0|2,0,0]=4 52 B9R0.29 CCC(O)C(CC)[N+](=O)[O-] S848867 [1,1,0,0,0,0|2,0,0]=4 53 B9R0.33 CCCC(C(=O)N)C(=O)N PH009402 [1,1,0,0,0,0|1,0,1]=4 54 B9R0.17 CCCN(CCC)CCN PH014853 [1,1,0,0,0,0|1,0,1]=4 55 B9R0.40 CCCCN(C=O)CCO PH000614 [1,1,0,0,0,0|2,0,0]=4 56 B11R0.32 CC(=O)NC(CC(C)C)C(=O)N S782882 [0,2,0,0,0,0|1,0,1]=4 57 B11R0.32 [C@@H](CC(C)C)(NC(=O)C)C(=O)N S776254 [0,2,0,0,0,0|1,0,1]=4 58 B11R0.115 CCC(C)C(NC(=O)C)C(=O)N S784265 [0,2,0,0,0,0|1,0,1]=4 59 B11R0.160 CCCCC(CC(=O)C)C(=O)O PH007649 [0,2,0,0,0,0|1,0,1]=4 60 B11R0.160 CCCCC(CC(C)C)C(=O)O PH010197 [0,2,0,0,0,0|1,0,0]=3 61 B11R0.160 CCCNC(CC(C)C)C(=O)O PH010416 [0,2,0,0,0,0|1,0,0]=3 62 B11R0.160 CSCCC(NC(=O)C)C(=O)N S776882 [0,2,0,0,0,0|1,0,1]=4 63 B11R0.41 CCCC(C(=O)NC)C(=O)NC PH007138 [0,2,0,0,0,0|1,0,1]=4 64 B11R0.351 CCCC(O)(CCC)C(=O)CC S309168 [0,2,0,0,0,0|1,0,0]=3 65 B11R0.36 CCCCC(CCCC)C(=O)C S547182 [0,2,0,0,0,0|1,0,0]=3 66 B11R0.36 CCCCC(CCCC)C(=O)O PH002580 [0,2,0,0,0,0|1,0,0]=3 67 B11R0.36 CCCCN(CCCC)C(=O)C S613908 [0,2,0,0,0,0|2,0,0]=4 68 B11R0.78 CCCCCC(CCC)C(=O)O VBP00053 [0,2,0,0,0,0|1,0,0]=3 69 B11R0.146 CCCC(CCC(=O)C)[N+](=O)[O-] S919284 [0,2,0,0,0,0|2,0,0]=4 70 B9R1.6 CC(=O)C1CCCCC1 PH000084 [1,0,0,1,0,0|1,0,0]=3 71 B9R1.6 CC(=O)C1CCCNC1 CBR02306 [1,0,0,1,0,0|2,0,0]=4 72 B9R1.6 N=C(N)N1CCCCC1 CDS014887 [1,0,0,1,0,0|2,0,0]=4 73 B9R1.6 NC(=O)C1CCCCN1 CDS009633 [1,0,0,1,0,0|1,0,0]=3 74 B9R1.6 NC(=O)N1CCNCC1 CDS002866 [1,0,0,1,0,0|2,0,0]=4 75 B9R1.6 NC(=S)C1CCNCC1 CBR01740 [1,0,0,1,0,0|1,1,0]=4 76 B9R1.6 O=C(Cl)C1CCOCC1 CDS016614 [1,0,0,1,0,0|2,0,0]=4 77 B9R1.6 O=C(Cl)C1CCOCC1 SYX00374 [1,0,0,1,0,0|2,0,0]=4 78 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [1,0,0,1,0,0|2,0,0]=4 79 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [1,0,0,1,0,0|2,0,0]=4 80 B9R1.33 CCCN1CCNC1=S S762059 [1,0,0,1,0,0|1,1,0]=4 81 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [1,0,0,1,0,0|2,0,0]=4 82 B9R1.90 CCC1NC(=O)C1CC T173827 [1,0,0,1,0,0|0,0,0]=2 83 B9R1.119 CCC1(COC1)C(=O)O SYX00406 [1,0,0,1,0,0|2,0,0]=4 84 B9R1.119 NC(=O)C1(CCC1)CO CBR00172 [1,0,0,1,0,0|1,0,0]=3 85 B9R1.179 COCC1(CC1)C(=O)O CDS008272 [1,0,0,1,0,0|2,0,0]=4 86 B9R1.2 C(=O)C1=CC(CCC1)C S895652 [1,0,0,1,0,0|0,0,2]=4 87 B9R1.2 CC1CCCC(C1)CBr CDS021385 [1,0,0,1,0,0|1,0,1]=4 88 B9R1.89 C(=O)N1CCCCCC1 S430455 [1,0,0,1,0,0|1,0,0]=3 89 B9R1.89 CNC1CCCCCC1 CBR00882 [1,0,0,1,0,0|2,0,0]=4 90 B9R1.89 O=CC1CCCCCC1 PH015086 [1,0,0,1,0,0|0,0,0]=2 91 B9R1.175 CCCC1(CCC1)CN CBR01369 [1,0,0,1,0,0|0,0,1]=3 92 B9R1.175 CCCC1(CCC1)CO PH016191 [1,0,0,1,0,0|0,0,2]=4 93 B11R1.157 CC1CCCN(C1)CC(=O)O CBR00247 [0,0,0,1,0,1|2,0,0]=4 94 B11R1.742 NC(=O)NC1CCCCCC1 S344907 [0,0,0,1,0,1|0,0,0]=2 95 B11R1.742 O=C(O)CN1CCCCCC1 CBR00324 [0,0,0,1,0,1|2,0,0]=4 96 B11R1.86 CC(C)C[C@H]1CCCC[C@H]1N PH018572 [0,1,0,1,0,0|1,0,1]=4 97 B11R1.86 CN(C)CC1CCCCC1=O S703451 [0,1,0,1,0,0|2,0,0]=4 98 B11R1.86 CN(C)CC1CCCCC1=O S935484 [0,1,0,1,0,0|2,0,0]=4 99 B11R1.178 CC(=O)N1CCCC1C(=O)N S776475 [0,1,0,1,0,0|1,0,1]=4 100 B11R1.143 CN1CCCCCC1C(=O)O CBR00944 [0,1,0,1,0,0|2,0,0]=4 101 B11R1.672 CC1C[C@H](C(C1C)C)C(=O)O S114979 [0,1,0,1,0,0|1,0,0]=3 102 B11R1.23 CC1CCCN(C1)C(=O)CCl PH009869 [0,1,0,1,0,0|2,0,0]=4 103 B11R1.23 COC(=O)C1CCCN(C1)C PH014092 [0,1,0,1,0,0|2,0,0]=4 104 B11R1.23 COC(=O)[C@@H]1C[C@@H](CCN1)C PH019376 [0,1,0,1,0,0|2,0,0]=4 105 B11R1.41 CCCC\1CCCC/C1=N\O PH008814 [0,1,0,1,0,0|1,0,1]=4 106 B11R1.852 O=C(CCl)N1CCCCCC1 PH010548 [0,1,0,1,0,0|2,0,0]=4 107 B11R1.706 O=C(O)C1CCC=CCCC1 T179795 [0,1,0,1,0,0|1,0,1]=4 108 B11R1.737 O=C(O)C1(CCCCCC1)O S459178 [0,1,0,1,0,0|1,0,0]=3 109 B11R1.1121 O=S(=O)(O)C1CCCCCC1 PH016292 [0,1,0,1,0,0|2,0,0]=4 110 B11R2.20 C1CCC2CCCN=C2C1 PH001359 [0,0,0,2,0,0|1,0,1]=4 111 B11R2.48 O=C1N[C@H]2CC[C@@H]1CNC2 CBR01818 [0,0,0,2,0,0|1,0,0]=3 112 B11R2.106 [C@@H]12CCCC(=C)[C@@H]1CCC2 T172464 [0,0,0,2,0,0|2,0,0]=4 113 B11R2.106 [C@@H]12CCCC(=O)[C@@H]1CCC2 T167339 [0,0,0,2,0,0|1,0,0]=3 114 B11R2.202 CC1=CC(=O)C2C1CCC2 T289019 [0,0,0,2,0,0|1,0,1]=4 115 B11R2.845 CC(=O)C1CC2CCC1C2 S240249 [0,0,0,2,0,0|1,0,0]=3 116 B11R2.845 CC(N)C1CC2CCC1C2 S179515 [0,0,0,2,0,0|1,0,1]=4 117 B11R2.845 O=C(O)C1CC2CCC1C2 S37738 [0,0,0,2,0,0|1,0,0]=3 118 B11R2.845 O=C(O)[C@H]1C[C@@H]2CC[C@H]1N2 BBO000411 [0,0,0,2,0,0|2,0,0]=4 119 B11R2.845 O=C(O)[C@H]1N[C@@H]2CC[C@H]1C2 CDS019191 [0,0,0,2,0,0|2,0,0]=4