0 B9R0.15 C=CCC(CCC)C(=O)O PH004878 [0,0,0,0,0,0|0,0,2]=2 1 B9R0.15 CC/C=C(\CCC)/C(=O)O PH002965 [0,0,0,0,0,0|0,0,2]=2 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 B8R0.22 CCOC(CO)OCC PH009980 [1,0,0,0,0,0|2,0,1]=4 7 B10R0.23 CCC[C@@H](NC(=O)C)C(=O)O CDS000759 [0,1,0,0,0,0|1,0,1]=3 8 B10R0.23 COCC(CC(=O)O)C(=O)O S950092 [0,1,0,0,0,0|2,0,1]=4 9 B10R0.23 CSCC(NC(=O)C)C(=O)O S784133 [0,1,0,0,0,0|2,0,1]=4 10 B10R0.30 CC[C@H](C)[C@H](NC=O)C(=O)O PH010493 [0,1,0,0,0,0|2,0,1]=4 11 B10R0.73 CCCC(N=C=S)C(=O)OC CBR01112 [0,1,0,0,0,0|2,0,1]=4 12 B10R0.73 CCOC(OCC)C(=O)NN PH007895 [0,1,0,0,0,0|3,0,0]=4 13 B10R0.88 C(=O)NC(CCSC)C(=O)O S601047 [0,1,0,0,0,0|2,0,1]=4 14 B10R0.139 CCCC(CCC)S(=O)(=O)O PH015877 [0,1,0,0,0,0|1,0,0]=2 15 B10R1.4 CCCC1CCCCC1O S365769 [0,0,0,1,0,0|1,0,1]=3 16 B10R1.4 N#CCC1CCCCC1=O PH008486 [0,0,0,1,0,0|2,0,1]=4 17 B10R1.4 NCCN1CCCCC1=O CBR02341 [0,0,0,1,0,0|3,0,0]=4 18 B10R1.4 NCCN1CCCOC1=O CBR00826 [0,0,0,1,0,0|2,0,0]=3 19 B10R1.4 O=C1NCCNC1CCO CBR00279 [0,0,0,1,0,0|3,0,0]=4 20 B10R1.39 CCN1CCC[C@H]1C(=O)O CBR01772 [0,0,0,1,0,0|1,0,0]=2 21 B10R1.58 CN1CC(CC1=O)C(=O)O PH009903 [0,0,0,1,0,0|2,0,1]=4 22 B10R1.113 CC(=O)N1CCCC(C1)N CBR00904 [0,0,0,1,0,0|3,0,0]=4 23 B10R1.113 CC(=O)N1CCCC(C1)O CBR01458 [0,0,0,1,0,0|3,0,0]=4 24 B10R1.113 CN1CCCC(C1)C(=N)N CBR02420 [0,0,0,1,0,0|3,0,0]=4 25 B10R1.113 CN1CCCC(C1)C(=O)N PH013754 [0,0,0,1,0,0|2,0,0]=3 26 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [0,0,0,1,0,0|1,0,0]=2 27 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [0,0,0,1,0,0|1,0,0]=2 28 B10R1.113 CN1CCNC(C1)C(=O)O CBR02466 [0,0,0,1,0,0|2,0,0]=3 29 B10R1.113 CN1CCOC(C1)C(=O)O CDS009752 [0,0,0,1,0,0|2,0,0]=3 30 B10R1.113 NC(=O)[C@H]1CCC[C@@H](C1)N CDS023691 [0,0,0,1,0,0|2,0,0]=3 31 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [0,0,0,1,0,0|1,0,0]=2 32 B10R1.113 O=C(O)C1CNCC(C1)O CDS021813 [0,0,0,1,0,0|2,0,0]=3 33 B10R1.113 O=C1CCCC(N1)C(=O)O CDS003761 [0,0,0,1,0,0|2,0,1]=4 34 B10R1.130 CCCN1CC(CC1=O)N CBR00820 [0,0,0,1,0,0|3,0,0]=4 35 B10R1.348 NC(=S)N1CCCCCC1 CBR01182 [0,0,0,1,0,0|2,1,0]=4 36 B10R1.348 O=C(O)C1CCC=CCC1 T165824 [0,0,0,1,0,0|0,0,2]=3 37 B10R1.348 O=[N+]([O-])C1CCCCCC1 S919098 [0,0,0,1,0,0|1,0,1]=3 38 B10R1.381 CCNC1(CNC1)C(=O)N PH019146 [0,0,0,1,0,0|3,0,0]=4 39 B10R1.381 COCC1(CCC1)C(=O)O CBR00313 [0,0,0,1,0,0|1,0,0]=2 40 B10R0.79 CCCN(CCC)CC(C)O S347779 [0,0,0,0,0,1|2,0,1]=4 41 B7R0.5 CCCC(C)C(C)O S433373 [2,0,0,0,0,0|1,0,1]=4 42 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [2,0,0,0,0,0|2,0,0]=4 43 B7R0.5 CCOC(C)C(=O)O CBR01494 [2,0,0,0,0,0|1,0,0]=3 44 B7R0.5 CCSC(C)C(=O)O CBR01403 [2,0,0,0,0,0|1,0,0]=3 45 B7R0.5 CNCC(C)C(=O)O CBR01429 [2,0,0,0,0,0|1,0,0]=3 46 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [2,0,0,0,0,0|1,0,0]=3 47 B7R0.5 NCCC(N)C(=O)O PH018181 [2,0,0,0,0,0|2,0,0]=4 48 B7R0.12 CCN[C@H](CC)CO PH018891 [2,0,0,0,0,0|1,0,1]=4 49 B7R0.15 C=C(C)C(CC)CC R289272 [2,0,0,0,0,0|2,0,0]=4 50 B7R0.15 CCC(CC)C(=O)C PH016168 [2,0,0,0,0,0|1,0,0]=3 51 B7R0.15 CCC(CC)C(=O)N S378488 [2,0,0,0,0,0|1,0,0]=3 52 B7R0.15 CCC(CC)C(C)O S361860 [2,0,0,0,0,0|1,0,1]=4 53 B7R0.15 CCC(NN)C(=O)O PH009006 [2,0,0,0,0,0|2,0,0]=4 54 B7R0.15 CCC(NO)C(=O)O S283789 [2,0,0,0,0,0|2,0,0]=4 55 B7R0.15 CCN(CC)C(=O)[NH-] S586188 [2,0,0,0,0,0|2,0,0]=4 56 B7R0.7 C/C=C/C(O)CCC S417386 [2,0,0,0,0,0|0,0,2]=4 57 B7R0.7 C=CCC(O)CCC S350389 [2,0,0,0,0,0|0,0,2]=4 58 B7R0.7 CCCC(Cl)CCC S563323 [2,0,0,0,0,0|1,0,0]=3 59 B7R0.7 CCCC(S)CCO CDS001520 [2,0,0,0,0,0|1,1,0]=4 60 B7R0.7 CCCS(=O)CCC S440973 [2,0,0,0,0,0|1,0,0]=3 61 B7R0.7 CSCC(O)CSC R227919 [2,0,0,0,0,0|2,0,0]=4 62 B9R0.13 C(=C(\CC)/C(=O)C)\CCC S129674 [1,1,0,0,0,0|1,0,1]=4 63 B9R0.13 CCN(CCCN)C(=O)C PH010126 [1,1,0,0,0,0|2,0,0]=4 64 B9R0.29 CCC(C)C(NC)C(=O)O S783234 [1,1,0,0,0,0|1,0,0]=3 65 B9R0.29 CCC(O)C(CC)[N+](=O)[O-] S848867 [1,1,0,0,0,0|1,0,1]=4 66 B9R0.39 [C@@H](CC)(NC(=O)C)C(=O)O S777684 [1,1,0,0,0,0|1,0,1]=4 67 B9R0.40 CCCCN(C=O)CCO PH000614 [1,1,0,0,0,0|2,0,0]=4 68 B11R0.98 CCOC(OCC)C(N)C(=O)O PH008851 [0,1,0,0,0,1|2,0,0]=4 69 B11R0.32 C(CC(C)C)(NC(=O)C)C(=O)O S451312 [0,2,0,0,0,0|1,0,1]=4 70 B11R0.32 C(CC(C)C)(NC(=O)C)C(=O)O S789054 [0,2,0,0,0,0|1,0,1]=4 71 B11R0.115 CCC(C)C(NC(=O)C)C(=O)O S783080 [0,2,0,0,0,0|1,0,1]=4 72 B11R0.115 CCC(C)C(NC(=O)C)C(=O)O S783501 [0,2,0,0,0,0|1,0,1]=4 73 B11R0.160 CCCCC(CC(=O)C)C(=O)O PH007649 [0,2,0,0,0,0|0,0,1]=3 74 B11R0.160 CCCCC(CC(C)C)C(=O)O PH010197 [0,2,0,0,0,0|0,0,0]=2 75 B11R0.160 CCCCC(NC(=O)C)C(=O)O S787078 [0,2,0,0,0,0|1,0,1]=4 76 B11R0.160 CCCCC(NC(=O)C)C(=O)O S787264 [0,2,0,0,0,0|1,0,1]=4 77 B11R0.160 CCCNC(CC(C)C)C(=O)O PH010416 [0,2,0,0,0,0|0,0,0]=2 78 B11R0.236 CCCC(NC(=O)CCl)C(=O)O S450839 [0,2,0,0,0,0|1,0,1]=4 79 B11R0.351 CCCC(O)(CCC)C(=O)CC S309168 [0,2,0,0,0,0|1,0,0]=3 80 B11R0.36 CCCCC(CCCC)C(=O)C S547182 [0,2,0,0,0,0|1,0,0]=3 81 B11R0.36 CCCCC(CCCC)C(=O)O PH002580 [0,2,0,0,0,0|0,0,0]=2 82 B11R0.36 CCCCN(CCCC)C(=O)C S613908 [0,2,0,0,0,0|2,0,0]=4 83 B11R0.78 CCCCCC(CCC)C(=O)O VBP00053 [0,2,0,0,0,0|0,0,0]=2 84 B11R0.146 CCCC(CCC(=O)C)[N+](=O)[O-] S919284 [0,2,0,0,0,0|1,0,1]=4 85 B9R1.6 CC(=O)C1CCCCC1 PH000084 [1,0,0,1,0,0|1,0,0]=3 86 B9R1.6 CC(=O)C1CCCNC1 CBR02306 [1,0,0,1,0,0|2,0,0]=4 87 B9R1.6 NC(=O)C1CCCCN1 CDS009633 [1,0,0,1,0,0|2,0,0]=4 88 B9R1.6 O=C(Cl)C1CCOCC1 CDS016614 [1,0,0,1,0,0|2,0,0]=4 89 B9R1.6 O=C(Cl)C1CCOCC1 SYX00374 [1,0,0,1,0,0|2,0,0]=4 90 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [1,0,0,1,0,0|1,0,0]=3 91 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [1,0,0,1,0,0|1,0,0]=3 92 B9R1.6 O=C(O)C1CCSCN1 CBR00886 [1,0,0,1,0,0|2,0,0]=4 93 B9R1.6 O=C(O)C1CNCCN1 PH011527 [1,0,0,1,0,0|2,0,0]=4 94 B9R1.6 O=C(O)C1CNCCO1 CDS017627 [1,0,0,1,0,0|2,0,0]=4 95 B9R1.33 C=CCC1CCOC1=O T230685 [1,0,0,1,0,0|0,0,2]=4 96 B9R1.33 NCCN1CCOC1=O CBR01024 [1,0,0,1,0,0|2,0,0]=4 97 B9R1.33 O=C1OCCN1CCO CDS013723 [1,0,0,1,0,0|2,0,0]=4 98 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [1,0,0,1,0,0|1,0,0]=3 99 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [1,0,0,1,0,0|2,0,0]=4 100 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O CDS009161 [1,0,0,1,0,0|2,0,0]=4 101 B9R1.90 CCC1NC(=O)C1CC T173827 [1,0,0,1,0,0|1,0,0]=3 102 B9R1.119 CCC1(COC1)C(=O)O SYX00406 [1,0,0,1,0,0|1,0,0]=3 103 B9R1.119 NC(=O)C1(CCC1)CO CBR00172 [1,0,0,1,0,0|2,0,0]=4 104 B9R1.179 COCC1(CC1)C(=O)O CDS008272 [1,0,0,1,0,0|1,0,0]=3 105 B9R1.2 C(=O)C1=CC(CCC1)C S895652 [1,0,0,1,0,0|0,0,2]=4 106 B9R1.2 CC1CCCC(C1)CBr CDS021385 [1,0,0,1,0,0|1,0,1]=4 107 B9R1.8 CCCC1COCCN1 CBR00294 [1,0,0,1,0,0|1,0,1]=4 108 B9R1.8 NCCC1CCCOC1 CDS009278 [1,0,0,1,0,0|1,0,1]=4 109 B9R1.14 CCN1CCC[C@H]1CO CBR02172 [1,0,0,1,0,0|1,0,1]=4 110 B9R1.89 C(=O)N1CCCCCC1 S430455 [1,0,0,1,0,0|1,0,0]=3 111 B9R1.89 CNC1CCCCCC1 CBR00882 [1,0,0,1,0,0|2,0,0]=4 112 B9R1.89 O=CC1CCCCCC1 PH015086 [1,0,0,1,0,0|0,0,0]=2 113 B9R1.175 CCCC1(CCC1)CN CBR01369 [1,0,0,1,0,0|1,0,1]=4 114 B9R1.175 CCCC1(CCC1)CO PH016191 [1,0,0,1,0,0|0,0,1]=3 115 B9R1.175 CNCC1(CCC1)CO CBR00297 [1,0,0,1,0,0|1,0,1]=4 116 B11R1.157 CC1CCCN(C1)CC(=O)O CBR00247 [0,0,0,1,0,1|1,0,0]=3 117 B11R1.157 O=C(O)CC1CCCC(=O)C1 PH018197 [0,0,0,1,0,1|1,0,1]=4 118 B11R1.742 NC(=O)NC1CCCCCC1 S344907 [0,0,0,1,0,1|1,0,0]=3 119 B11R1.742 O=C(O)CN1CCCCCC1 CBR00324 [0,0,0,1,0,1|1,0,0]=3 120 B11R1.86 CN(C)CC1CCCCC1=O S703451 [0,1,0,1,0,0|2,0,0]=4 121 B11R1.86 CN(C)CC1CCCCC1=O S935484 [0,1,0,1,0,0|2,0,0]=4 122 B11R1.178 CC(=O)N1CCCC1C(=O)O S777706 [0,1,0,1,0,0|1,0,1]=4 123 B11R1.143 CN1CCCCCC1C(=O)O CBR00944 [0,1,0,1,0,0|1,0,0]=3 124 B11R1.225 COC(=O)[C@@H]1CC(OC1=O)C T260177 [0,1,0,1,0,0|1,0,1]=4 125 B11R1.672 CC1C[C@H](C(C1C)C)C(=O)O S114979 [0,1,0,1,0,0|0,0,0]=2 126 B11R1.23 CC1CCCN(C1)C(=O)CCl PH009869 [0,1,0,1,0,0|2,0,0]=4 127 B11R1.23 COC(=O)C1CCCN(C1)C PH014092 [0,1,0,1,0,0|1,0,0]=3 128 B11R1.23 COC(=O)[C@@H]1C[C@@H](CCN1)C PH019376 [0,1,0,1,0,0|1,0,0]=3 129 B11R1.41 CCCC\1CCCC/C1=N\O PH008814 [0,1,0,1,0,0|1,0,0]=3 130 B11R1.852 O=C(CCl)N1CCCCCC1 PH010548 [0,1,0,1,0,0|2,0,0]=4 131 B11R1.17 CCCCC1CCCCC1O S359122 [0,1,0,1,0,0|1,0,1]=4 132 B11R1.706 O=C(O)C1CCC=CCCC1 T179795 [0,1,0,1,0,0|0,0,1]=3 133 B11R1.737 O=C(O)C1(CCCCCC1)O S459178 [0,1,0,1,0,0|0,0,0]=2 134 B11R1.1121 O=S(=O)(O)C1CCCCCC1 PH016292 [0,1,0,1,0,0|1,0,0]=3 135 B11R2.20 C1CCC2CCCN=C2C1 PH001359 [0,0,0,2,0,0|2,0,0]=4 136 B11R2.48 O=C1N[C@H]2CC[C@@H]1CNC2 CBR01818 [0,0,0,2,0,0|2,0,0]=4 137 B11R2.106 [C@@H]12CCCC(=C)[C@@H]1CCC2 T172464 [0,0,0,2,0,0|2,0,0]=4 138 B11R2.106 [C@@H]12CCCC(=O)[C@@H]1CCC2 T167339 [0,0,0,2,0,0|1,0,0]=3 139 B11R2.106 [C@@H]12CCC[C@H]([C@@H]1CCC2)O T167320 [0,0,0,2,0,0|1,0,1]=4 140 B11R2.202 CC1=CC(=O)C2C1CCC2 T289019 [0,0,0,2,0,0|1,0,1]=4 141 B11R2.845 CC(=O)C1CC2CCC1C2 S240249 [0,0,0,2,0,0|1,0,0]=3 142 B11R2.845 O=C(O)C1CC2C=CC1C2 S181285 [0,0,0,2,0,0|0,0,2]=4 143 B11R2.845 O=C(O)C1CC2CCC1C2 S37738 [0,0,0,2,0,0|0,0,0]=2 144 B11R2.845 O=C(O)[C@H]1C[C@@H]2CC[C@H]1N2 BBO000411 [0,0,0,2,0,0|1,0,0]=3 145 B11R2.845 O=C(O)[C@H]1N[C@@H]2CC[C@H]1C2 CDS019191 [0,0,0,2,0,0|1,0,0]=3 146 B11R2.845 [C@@H]12C=C[C@@H](C1)[C@H](C2)C(=O)O S662321 [0,0,0,2,0,0|0,0,2]=4