0 B7R0.6 C(=C\C(=O)N)\C(=O)N S753254 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.6 C=C(C)COC(=O)N S352055 [0,0,0,0,0,0|3,0,0]=3 2 B7R0.6 C=C(C)CSC(=N)N PH012545 [0,0,0,0,0,0|4,0,0]=4 3 B7R0.6 C=C(Cl)CSC(=O)C SYX00321 [0,0,0,0,0,0|3,0,0]=3 4 B7R0.6 CC(=NNC(=O)N)C S449784 [0,0,0,0,0,0|4,0,0]=4 5 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,0,0,0,0,0|1,0,3]=4 7 B7R0.6 CC(C)CCC(=N)N CBR00806 [0,0,0,0,0,0|3,0,1]=4 8 B7R0.6 CC(C)CCC(=N)N PH014985 [0,0,0,0,0,0|3,0,1]=4 9 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,0,0,0,0,0|2,0,1]=3 10 B7R0.6 CC(C)COC(=O)N S362840 [0,0,0,0,0,0|3,0,1]=4 11 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,0,0,0,0,0|2,0,1]=3 12 B7R0.6 CN(C)CCC(=N)S PH015242 [0,0,0,0,0,0|3,1,0]=4 13 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,0,0,0,0,0|2,0,0]=2 14 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,0,0,0,0,0|2,0,0]=2 15 B7R0.6 CS(=O)CCS(=O)C PH008108 [0,0,0,0,0,0|3,0,0]=3 16 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,0,0,0,0,0|2,0,0]=2 17 B7R0.6 NC(=O)NCC(=O)O L100056 [0,0,0,0,0,0|2,0,0]=2 18 B7R0.6 NC(=O)NNC(=O)N S371467 [0,0,0,0,0,0|4,0,0]=4 19 B7R0.6 NC(=S)NCC(=O)O S521191 [0,0,0,0,0,0|2,1,0]=3 20 B7R0.6 O=C(O)CCC(=O)O S427594 [0,0,0,0,0,0|1,0,0]=1 21 B7R0.6 O=C([O-])C#CC(=O)[O-] R647284 [0,0,0,0,0,0|1,0,3]=4 22 B6R0.4 C=C(Br)CCCO T297658 [1,0,0,0,0,0|1,0,2]=4 23 B6R0.4 C=CCCC(C)C R289442 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.4 C=CCNC(=O)C EME00415 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.4 C=COCC(=C)C T284386 [1,0,0,0,0,0|3,0,0]=4 26 B6R0.4 CC(=O)NCCCl CDS001220 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.4 CC(=O)OCCS S363049 [1,0,0,0,0,0|1,1,1]=4 28 B6R0.4 CCCCC(=N)N PH017352 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.4 CCCCC(=S)N PH000512 [1,0,0,0,0,0|1,1,1]=4 30 B6R0.4 CCCSC(=O)C CDS000298 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.4 CCNCC(=O)N S877379 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.4 CCNCC(=O)N S986194 [1,0,0,0,0,0|2,0,1]=4 33 B6R0.4 CCSCC(=O)C S614262 [1,0,0,0,0,0|2,0,1]=4 34 B6R0.4 CNCCC(=O)O CDS013939 [1,0,0,0,0,0|1,0,0]=2 35 B6R0.4 CO/N=C/C(=O)O CDS023875 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.4 COCCC(=N)N CBR01198 [1,0,0,0,0,0|3,0,0]=4 37 B6R0.4 CSCCC(=O)Cl CDS000414 [1,0,0,0,0,0|2,0,0]=3 38 B6R0.4 N#CCCC(=O)O CDS009069 [1,0,0,0,0,0|1,0,1]=3 39 B6R0.4 NC(=O)CCCCl OTV000845 [1,0,0,0,0,0|2,0,1]=4 40 B6R0.4 O=C(O)CCCS CDS004545 [1,0,0,0,0,0|0,1,1]=3 41 B8R0.9 BC(=O)NCC(=O)OC R277398 [0,1,0,0,0,0|2,0,0]=3 42 B8R0.9 C(=C\C(=O)NC)\C(=O)O R436445 [0,1,0,0,0,0|0,0,2]=3 43 B8R0.9 C(=C\C(=O)NC)\C(=O)O S626813 [0,1,0,0,0,0|0,0,2]=3 44 B8R0.9 C=C(C)CNC(=O)CCl PH008781 [0,1,0,0,0,0|3,0,0]=4 45 B8R0.9 CC(=NO)CCC(=O)O S354201 [0,1,0,0,0,0|0,0,1]=2 46 B8R0.9 CC(=O)OCC(=O)CCl CDS000183 [0,1,0,0,0,0|2,0,0]=3 47 B8R0.9 CC(=O)OCC(O)CCl PH006987 [0,1,0,0,0,0|2,0,1]=4 48 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,1,0,0,0,0|0,0,0]=1 49 B8R0.9 CCC(=O)COC(=O)C S362409 [0,1,0,0,0,0|2,0,0]=3 50 B8R0.9 CNC(=O)CNC(=O)C S782807 [0,1,0,0,0,0|2,0,0]=3 51 B8R0.9 COC(=O)CNC(=O)C S785687 [0,1,0,0,0,0|1,0,0]=2 52 B8R0.9 COC(=O)NCC(=O)O CDS020780 [0,1,0,0,0,0|1,0,0]=2 53 B8R0.9 NCC(=O)NCC(=O)O S456829 [0,1,0,0,0,0|1,0,0]=2 54 B8R0.9 O=C(O)CNC(=O)CCl S451770 [0,1,0,0,0,0|1,0,0]=2 55 B8R0.23 C(=C(/Br)\C(=O)O)\C(=O)O S455768 [0,1,0,0,0,0|1,0,2]=4 56 B8R0.23 C=C(C)CC(O)C(=C)C S417793 [0,1,0,0,0,0|3,0,0]=4 57 B8R0.23 CC(=O)/C(=C/C(=O)O)/C S548960 [0,1,0,0,0,0|0,0,2]=3 58 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,1,0,0,0,0|0,0,0]=1 59 B8R0.23 CC(=O)NC(C)C(=O)N S784060 [0,1,0,0,0,0|2,0,0]=3 60 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,1,0,0,0,0|1,0,0]=2 61 B8R0.23 CC(=O)ON(C)C(=O)C S295159 [0,1,0,0,0,0|3,0,0]=4 62 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,1,0,0,0,0|2,0,1]=4 63 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,1,0,0,0,0|1,0,1]=3 64 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,1,0,0,0,0|2,0,1]=4 65 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,1,0,0,0,0|2,0,1]=4 66 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,1,0,0,0,0|2,0,1]=4 67 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,1,0,0,0,0|1,0,1]=3 68 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,1,0,0,0,0|1,0,1]=3 69 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,1,0,0,0,0|2,0,0]=3 70 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,1,0,0,0,0|2,0,0]=3 71 B8R0.23 CN(C)C(=O)CC(=O)O CDS022231 [0,1,0,0,0,0|2,0,1]=4 72 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [0,1,0,0,0,0|1,0,0]=2 73 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] S518085 [0,1,0,0,0,0|1,0,1]=3 74 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] S600768 [0,1,0,0,0,0|1,0,1]=3 75 B8R0.23 O=C(O)/C=C(\Cl)/C(=O)O S864625 [0,1,0,0,0,0|1,0,2]=4 76 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [0,1,0,0,0,0|1,0,0]=2 77 B8R0.29 CC(=O)CC[N+](C)(C)C S915017 [0,1,0,0,0,0|3,0,0]=4 78 B8R0.29 CC(=O)CNS(=O)(=O)C PH018857 [0,1,0,0,0,0|2,0,1]=4 79 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [0,1,0,0,0,0|1,0,1]=3 80 B8R0.29 CC(C)(C)OCC(=O)O CDS002729 [0,1,0,0,0,0|2,0,1]=4 81 B8R0.29 CC(C)(N)CCC(=O)O T160458 [0,1,0,0,0,0|1,0,1]=3 82 B8R0.29 CC(C)CCS(=O)(=O)O PH016300 [0,1,0,0,0,0|2,0,1]=4 83 B8R0.29 CS(=O)(=O)NCC(=O)O CBR00180 [0,1,0,0,0,0|2,0,0]=3 84 B8R0.29 NS(=O)(=O)CCC(=O)O CDS023249 [0,1,0,0,0,0|2,0,0]=3 85 B8R0.29 O=C(O)CCC(F)(F)F CDS000911 [0,1,0,0,0,0|2,0,1]=4 86 B8R0.29 O=C(O)NC[PH](=O)(=O)O S28909 [0,1,0,0,0,0|3,0,0]=4 87 B8R1.3 CC1=NNC(=O)CC1 R750921 [0,0,0,1,0,0|2,0,0]=3 88 B8R1.3 NC1CCC(=O)CC1 CDS009700 [0,0,0,1,0,0|2,0,1]=4 89 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [0,0,0,1,0,0|2,0,1]=4 90 B8R1.3 O=C1CCC(CC1)O T292184 [0,0,0,1,0,0|1,0,1]=3 91 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,0,0,1,0,0|1,0,2]=4 92 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [0,0,0,1,0,0|1,0,1]=3 93 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [0,0,0,1,0,0|0,0,2]=3 94 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [0,0,0,1,0,0|0,0,0]=1 95 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [0,0,0,1,0,0|1,0,1]=3 96 B8R1.51 CC1(CNC(=O)O1)C T283703 [0,0,0,1,0,0|2,0,1]=4 97 B8R1.51 CC1=CS(=O)(=O)CC1 S948608 [0,0,0,1,0,0|2,0,1]=4 98 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [0,0,0,1,0,0|1,0,1]=3 99 B6R0.2 CC(=N)CC(=O)C S366234 [0,0,0,0,1,0|2,0,0]=3 100 B6R0.2 CC(=O)SC(=O)C R425621 [0,0,0,0,1,0|2,0,0]=3 101 B6R0.2 CC(=S)CC(=O)N S704164 [0,0,0,0,1,0|1,1,0]=3 102 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,0,0,0,1,0|1,0,2]=4 103 B6R0.2 CC(Cl)CC(=O)O S419621 [0,0,0,0,1,0|1,0,1]=3 104 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,0,0,0,1,0|3,0,0]=4 105 B6R0.2 NC(=O)CC(=O)O S937436 [0,0,0,0,1,0|1,0,0]=2 106 B6R0.2 O=C(O)C=C(Cl)Cl T295175 [0,0,0,0,1,0|2,0,1]=4 107 B8R0.28 C=C(C)CCOC(=O)C S881171 [0,0,0,0,0,1|2,0,0]=3 108 B8R0.28 C=C(C)CNCC(=C)C PH015281 [0,0,0,0,0,1|3,0,0]=4 109 B8R0.28 C=C(C)CSCC(=C)C S432687 [0,0,0,0,0,1|3,0,0]=4 110 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [0,0,0,0,0,1|2,0,1]=4 111 B8R0.28 CC(=O)CCCC(=O)N PH008391 [0,0,0,0,0,1|1,0,0]=2 112 B8R0.28 CC(=O)CCCC(C)C CDS000306 [0,0,0,0,0,1|2,0,1]=4 113 B8R0.28 CC(=O)CCCN(C)C PH014778 [0,0,0,0,0,1|3,0,0]=4 114 B8R0.28 CC(=O)CCC[N+](=O)[O-] S885983 [0,0,0,0,0,1|1,0,1]=3 115 B8R0.28 CC(=O)CCOC(=O)C PH003361 [0,0,0,0,0,1|1,0,0]=2 116 B8R0.28 CC(=O)COCC(=O)C S38912 [0,0,0,0,0,1|1,0,0]=2 117 B8R0.28 CC(=O)CSCC(C)C EME00074 [0,0,0,0,0,1|2,0,1]=4 118 B8R0.28 CC(=O)NCNC(=O)C PH003004 [0,0,0,0,0,1|2,0,0]=3 119 B8R0.28 CC(=O)OCCN(C)C PH011981 [0,0,0,0,0,1|3,0,0]=4 120 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,0,0,0,0,1|1,0,1]=3 121 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,0,0,0,0,1|1,0,1]=3 122 B8R0.28 CC(C)NCCC(=O)N CDS021106 [0,0,0,0,0,1|2,0,1]=4 123 B8R0.28 N=C(N)SCCC(=O)O S351814 [0,0,0,0,0,1|2,0,0]=3 124 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [0,0,0,0,0,1|1,0,0]=2 125 B8R0.28 NC(=O)COCC(=O)N PH008890 [0,0,0,0,0,1|2,0,0]=3 126 B8R0.28 NC(=O)COCC(=O)O CBR00075 [0,0,0,0,0,1|1,0,0]=2 127 B8R0.28 NC(=O)CSCC(=O)N S365033 [0,0,0,0,0,1|2,0,0]=3 128 B8R0.28 NC(=O)CSCC(=O)O EME00128 [0,0,0,0,0,1|1,0,0]=2 129 B8R0.28 NC(=S)SCCC(=O)O S347884 [0,0,0,0,0,1|1,1,0]=3 130 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [0,0,0,0,0,1|2,0,1]=4 131 B5R0.1 C(=O)CC(C)O CDS019977 [2,0,0,0,0,0|0,0,2]=4 132 B5R0.1 C=COC(=O)C S458201 [2,0,0,0,0,0|1,0,1]=4 133 B5R0.1 CC(=O)/C=C\N S312274 [2,0,0,0,0,0|1,0,1]=4 134 B5R0.1 CC(=O)CCN OTV000740 [2,0,0,0,0,0|1,0,0]=3 135 B5R0.1 CN(C)CCO S573124 [2,0,0,0,0,0|2,0,0]=4 136 B5R0.1 CNCC(=O)C CBR02406 [2,0,0,0,0,0|1,0,1]=4 137 B5R0.1 COCC(=O)N S371874 [2,0,0,0,0,0|2,0,0]=4 138 B5R0.1 N=C(N)CCO PH014361 [2,0,0,0,0,0|2,0,0]=4 139 B5R0.1 NCCC(=O)N CDS000027 [2,0,0,0,0,0|2,0,0]=4 140 B5R0.1 O=C(O)/C=C/Cl R426903 [2,0,0,0,0,0|1,0,1]=4 141 B5R0.1 O=C(O)/C=C\I PH010791 [2,0,0,0,0,0|1,0,1]=4 142 B5R0.1 O=C(O)C[Hg]Cl S881910 [2,0,0,0,0,0|2,0,0]=4 143 B5R0.2 C(=O)CCC=C CDS000721 [2,0,0,0,0,0|0,0,1]=3 144 B7R0.2 C=CC(C)OC(=O)C S413755 [1,1,0,0,0,0|2,0,0]=4 145 B7R0.2 CC(=O)NC(C)C=O PH018360 [1,1,0,0,0,0|1,0,0]=3 146 B7R0.2 CCC(C)CC(=O)Cl PH016167 [1,1,0,0,0,0|1,0,1]=4 147 B7R0.2 CCC(N)CC(=O)O CDS006113 [1,1,0,0,0,0|0,0,1]=3 148 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [1,1,0,0,0,0|0,0,1]=3 149 B7R0.2 CNC(C)CC(=O)N CBR01535 [1,1,0,0,0,0|2,0,0]=4 150 B7R0.2 COC(=O)CC(=O)O CDS001491 [1,1,0,0,0,0|1,0,1]=4 151 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [1,1,0,0,0,0|1,0,1]=4 152 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [1,1,0,0,0,0|0,0,2]=4 153 B7R0.3 C(=O)C(=C)CCCC R425885 [1,1,0,0,0,0|1,0,1]=4 154 B7R0.3 C=CCOC(=O)CBr PH008698 [1,1,0,0,0,0|2,0,0]=4 155 B7R0.3 CCOCC(=O)OC EME00071 [1,1,0,0,0,0|1,0,1]=4 156 B7R0.3 CNC(=O)OCCO S392650 [1,1,0,0,0,0|1,0,1]=4 157 B7R0.3 CNCCC(=O)NC CBR01261 [1,1,0,0,0,0|2,0,0]=4 158 B7R0.3 COC(=O)CCC#N S369640 [1,1,0,0,0,0|1,0,1]=4 159 B7R0.3 COCCC(=O)NN CDS018970 [1,1,0,0,0,0|2,0,0]=4 160 B7R0.3 NNC(=O)CCCO CDS001562 [1,1,0,0,0,0|1,0,1]=4 161 B7R0.4 C#CCOCC(=O)C S38874 [1,1,0,0,0,0|1,0,1]=4 162 B7R0.4 C=C=CCCC(=O)O CVT00110 [1,1,0,0,0,0|0,0,1]=3 163 B7R0.4 C=CCCOC(=O)C S510343 [1,1,0,0,0,0|1,0,0]=3 164 B7R0.4 C=CCOCC(=O)O CDS023318 [1,1,0,0,0,0|0,0,1]=3 165 B7R0.4 CC(=O)NCCCO OTV000276 [1,1,0,0,0,0|0,0,1]=3 166 B7R0.4 CC(=O)OCCCS S786683 [1,1,0,0,0,0|0,1,1]=4 167 B7R0.4 CCCCNC(=O)C CDS013581 [1,1,0,0,0,0|1,0,1]=4 168 B7R0.4 CCOCCC(=O)O S448745 [1,1,0,0,0,0|0,0,1]=3 169 B7R0.4 CNCCCC(=O)O PH006886 [1,1,0,0,0,0|0,0,1]=3 170 B7R0.4 COCCCC(=O)O CDS021485 [1,1,0,0,0,0|0,0,1]=3 171 B7R0.4 CSCCCC(=O)O OTV000795 [1,1,0,0,0,0|0,0,1]=3 172 B7R0.4 CSCCOC(=O)C S375721 [1,1,0,0,0,0|2,0,0]=4 173 B7R0.4 N#CCCCC(=O)O CDS007802 [1,1,0,0,0,0|0,0,2]=4 174 B7R0.4 N#CCSCC(=O)O EME00129 [1,1,0,0,0,0|1,0,1]=4 175 B7R0.4 NC(=O)CCCCO S441481 [1,1,0,0,0,0|1,0,1]=4 176 B7R0.4 NC(=O)COCCO S449792 [1,1,0,0,0,0|1,0,1]=4 177 B7R0.4 NCCNCC(=O)O CDS000144 [1,1,0,0,0,0|1,0,1]=4 178 B7R0.4 NCCOCC(=O)O T160229 [1,1,0,0,0,0|1,0,1]=4 179 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [1,1,0,0,0,0|0,0,2]=4 180 B7R0.5 C(=O)NC(C)C(=O)O L159670 [1,1,0,0,0,0|1,0,0]=3 181 B7R0.5 C=CCC(O)C(=C)C S881163 [1,1,0,0,0,0|2,0,0]=4 182 B7R0.5 CC(=O)C(Cl)CCO S561894 [1,1,0,0,0,0|0,0,1]=3 183 B7R0.5 CC(=O)N(C)CCO CBR01454 [1,1,0,0,0,0|1,0,1]=4 184 B7R0.5 CC(OC=O)C(=O)O PH007044 [1,1,0,0,0,0|1,0,0]=3 185 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,1,0,0,0,0|1,0,1]=4 186 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,1,0,0,0,0|1,0,1]=4 187 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,1,0,0,0,0|1,0,0]=3 188 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,1,0,0,0,0|1,0,0]=3 189 B7R0.5 NCCC(N)C(=O)O PH018181 [1,1,0,0,0,0|1,0,1]=4 190 B7R0.9 CS(=O)(=O)CC(=O)N S614475 [0,1,0,0,1,0|2,0,0]=4 191 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [0,1,0,0,1,0|1,0,0]=3 192 B7R0.9 NS(=O)(=O)CC(=O)O CDS012767 [0,1,0,0,1,0|2,0,0]=4 193 B7R0.9 O=C(O)CS(=O)(=O)O S576611 [0,1,0,0,1,0|2,0,0]=4 194 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,1,0,0,1,0|2,0,0]=4 195 B7R0.16 CC(=O)N(C)C(=O)C S511196 [0,1,0,0,1,0|2,0,0]=4 196 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,1,0,0,1,0|1,0,1]=4 197 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,1,0,0,1,0|0,0,2]=4 198 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [0,1,0,0,1,0|1,0,0]=3 199 B9R0.1 C=C(Br)CCCC(=O)OC T287547 [0,1,0,0,0,1|1,0,1]=4 200 B9R0.1 COC(=O)CSCC(=O)C PH010376 [0,1,0,0,0,1|0,0,0]=2 201 B9R0.1 COC(C)CCOC(=O)C CDS000509 [0,1,0,0,0,1|1,0,1]=4 202 B9R0.1 NCC(=O)NCCC(=O)O S601128 [0,1,0,0,0,1|0,0,0]=2 203 B9R0.7 CC(=NOC(C)C(=O)O)C PH010956 [0,1,0,0,0,1|2,0,0]=4 204 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [0,1,0,0,0,1|0,0,0]=2 205 B9R0.7 CN(C)C(=O)CCC(=O)O PH010983 [0,1,0,0,0,1|2,0,0]=4 206 B9R0.7 C[S+](C)CCC(N)C(=O)O S582026 [0,1,0,0,0,1|2,0,0]=4 207 B9R0.7 C[S+](C)CCC(N)C(=O)O S859427 [0,1,0,0,0,1|2,0,0]=4 208 B9R0.7 NC(=O)CC[C@H](N)C(=O)N CDS008161 [0,1,0,0,0,1|2,0,0]=4 209 B9R0.7 NC(=O)OCC(N)C(=O)O PH008887 [0,1,0,0,0,1|1,0,0]=3 210 B9R0.7 NC(CCC(=O)O)C(=O)[O-] R464414 [0,1,0,0,0,1|1,0,0]=3 211 B9R0.7 NC(CCC(=O)[O-])C(=O)[O-] S595179 [0,1,0,0,0,1|1,0,1]=4 212 B9R0.7 [C@@H](N)(CCC(=O)N)C(=O)O S452084 [0,1,0,0,0,1|1,0,0]=3 213 B9R0.7 [C@H](N)(CCC(=O)[O-])C(=O)O S372226 [0,1,0,0,0,1|1,0,0]=3 214 B9R0.53 C=C(CC(=O)O)CC(=O)O PH009650 [0,1,0,0,0,1|1,0,0]=3 215 B9R0.53 CC(=O)NC(C)NC(=O)C S841404 [0,1,0,0,0,1|2,0,0]=4 216 B9R0.53 CC(=O)SC(C)CC(=O)O S357278 [0,1,0,0,0,1|0,0,0]=2 217 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [0,1,0,0,0,1|1,0,1]=4 218 B9R0.53 CC(CC(=O)N)CC(=O)N S595306 [0,1,0,0,0,1|2,0,0]=4 219 B9R0.56 CC(C)(C)SCCC(=O)O PH010949 [0,1,0,0,0,1|1,0,1]=4 220 B9R0.56 CS(=O)(=O)CCCC(=O)O OTV000796 [0,1,0,0,0,1|1,0,0]=3 221 B9R0.21 COC(=O)CCS(=O)(=O)Cl CDS012396 [0,2,0,0,0,0|1,0,1]=4 222 B9R0.21 COC(=O)CCS(=O)(=O)N PH010251 [0,2,0,0,0,0|1,0,1]=4 223 B9R0.23 C=C(CC(=O)O)C(=O)OC R434264 [0,2,0,0,0,0|0,0,1]=3 224 B9R0.23 COC(=O)C(N)CC(=O)O CDS006063 [0,2,0,0,0,0|0,0,0]=2 225 B9R0.23 COC(=O)C(O)CC(=O)O CDS005345 [0,2,0,0,0,0|0,0,0]=2 226 B9R0.23 COC(=O)[C@@H](N)CC(C)C PH010827 [0,2,0,0,0,0|1,0,1]=4 227 B9R0.23 CSC(=S)N(C)CC(=O)O PH009443 [0,2,0,0,0,0|1,1,0]=4 228 B9R0.23 O=C(O)CC(Br)C(=O)CBr S563242 [0,2,0,0,0,0|0,0,0]=2 229 B9R0.23 [C@@H](C)(NC(=O)C)C(=O)OC S933279 [0,2,0,0,0,0|1,0,0]=3 230 B9R0.24 C/C(=N\O)/CC/C(=N/O)/C PH007094 [0,2,0,0,0,0|1,0,1]=4 231 B9R0.24 CNC(=O)CCC(=O)NC S374857 [0,2,0,0,0,0|1,0,0]=3 232 B9R0.24 COC(=O)CNC(=O)CN R701602 [0,2,0,0,0,0|1,0,0]=3 233 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S343889 [0,2,0,0,0,0|1,0,0]=3 234 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S789798 [0,2,0,0,0,0|1,0,0]=3 235 B9R0.42 C=C(CC(=O)OC)C(=O)O S295248 [0,2,0,0,0,0|0,0,1]=3 236 B9R0.42 C=C(CC(=O)OC)C(=O)O S950076 [0,2,0,0,0,0|0,0,1]=3 237 B9R0.42 C=C(NC(=O)CCl)C(=O)O S582867 [0,2,0,0,0,0|1,0,1]=4 238 B9R0.42 CC(NC(=O)CN)C(=O)O S362166 [0,2,0,0,0,0|1,0,0]=3 239 B9R0.42 CC(NC(=O)CN)C(=O)O S451851 [0,2,0,0,0,0|1,0,0]=3 240 B9R0.42 CCN(C)CC(C)C(=O)O CBR01343 [0,2,0,0,0,0|2,0,0]=4 241 B9R0.48 C(=C\C(=O)NCC)\C(=O)O S441392 [0,2,0,0,0,0|0,0,2]=4 242 B9R0.48 C=C(C)CNC(=O)OCC S36022 [0,2,0,0,0,0|2,0,0]=4 243 B9R0.48 C=C(Cl)CCC(=O)OCC T277177 [0,2,0,0,0,0|1,0,1]=4 244 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [0,2,0,0,0,0|1,0,1]=4 245 B9R0.48 CCOC(=S)SCC(=O)O S390321 [0,2,0,0,0,0|1,1,0]=4 246 B9R0.48 CCSC(=S)NCC(=O)O S500496 [0,2,0,0,0,0|1,1,0]=4 247 B9R0.48 NCCC(=O)NCC(=O)O S451169 [0,2,0,0,0,0|1,0,0]=3 248 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O CDS005404 [0,2,0,0,0,0|1,0,1]=4 249 B9R0.11 C=C(C)CC(C)(C)C(=O)O PH007652 [0,2,0,0,0,0|1,0,0]=3 250 B9R0.11 CC(=O)C(C)(C)CC(=O)O S950106 [0,2,0,0,0,0|0,0,0]=2 251 B9R0.11 CC(=O)CC(C)(C)C(=O)O PH002522 [0,2,0,0,0,0|0,0,0]=2 252 B9R0.11 CC(C)(NC(=O)N)C(=O)O L159352 [0,2,0,0,0,0|2,0,0]=4 253 B9R0.11 CC(C)CC(C)(N)C(=O)O PH011195 [0,2,0,0,0,0|1,0,1]=4 254 B9R0.11 O=C(O)CC(F)(F)C(=O)O CDS002643 [0,2,0,0,0,0|1,0,0]=3 255 B9R0.39 CC(=O)NC(CO)C(=O)N S784052 [0,2,0,0,0,0|2,0,0]=4 256 B9R0.39 CC(=O)NC(CO)C(=O)N S787175 [0,2,0,0,0,0|2,0,0]=4 257 B9R0.39 NC(=O)N[C@@H](CS)C(=O)O CDS006442 [0,2,0,0,0,0|2,0,0]=4 258 B9R0.39 O=C(O)CC(CS)C(=O)O PH008619 [0,2,0,0,0,0|1,0,0]=3 259 B9R0.39 [C@@H](CC)(NC(=O)C)C(=O)O S777684 [0,2,0,0,0,0|1,0,0]=3 260 B9R0.39 [C@H](CC(=O)O)(NC)C(=O)O R426059 [0,2,0,0,0,0|1,0,0]=3 261 B9R0.57 CC(CC(C)(C)N)C(=O)O T160466 [0,2,0,0,0,0|1,0,1]=4 262 B9R0.79 CC(=O)C(C)C(C)C(=O)C S35395 [0,2,0,0,0,0|1,0,0]=3 263 B9R0.79 CC(C(=O)Cl)C(C)C(=O)Cl S852945 [0,2,0,0,0,0|2,0,0]=4 264 B9R0.79 NC(=O)C(O)C(O)C(=O)N S168580 [0,2,0,0,0,0|2,0,0]=4 265 B9R0.79 O=C(O)C(O)C(O)C(=O)O PH001767 [0,2,0,0,0,0|1,0,0]=3 266 B9R0.79 O=C(O)C(O)C(O)C(=O)O R580627 [0,2,0,0,0,0|1,0,0]=3 267 B9R0.79 O=C(O)C(O)C(O)C(=O)O S573264 [0,2,0,0,0,0|1,0,0]=3 268 B7R1.2 CC1OC(=O)CS1 PH007278 [1,0,0,1,0,0|1,0,1]=4 269 B7R1.2 O=C1C=C(CC1)Cl PH014653 [1,0,0,1,0,0|1,0,1]=4 270 B7R1.2 O=C1C=CC(=O)O1 S453374 [1,0,0,1,0,0|0,0,2]=4 271 B7R1.2 O=C1CC(CO1)O S672874 [1,0,0,1,0,0|1,0,1]=4 272 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [1,0,0,1,0,0|1,0,1]=4 273 B7R1.3 O=C1CCCNC1 CDS006090 [1,0,0,1,0,0|1,0,1]=4 274 B7R1.3 O=C1COCCN1 T160245 [1,0,0,1,0,0|1,0,1]=4 275 B7R1.3 O=C1COCCO1 PH009771 [1,0,0,1,0,0|1,0,1]=4 276 B7R1.3 O=C1NCCCO1 CBR00063 [1,0,0,1,0,0|1,0,1]=4 277 B7R1.3 O=C1OCCCO1 S939668 [1,0,0,1,0,0|1,0,1]=4 278 B7R1.12 CC1CC1C(=O)N EME00444 [1,0,0,1,0,0|1,0,1]=4 279 B7R1.18 NC(=O)C1CCC1 S680745 [1,0,0,1,0,0|1,0,1]=4 280 B7R1.18 NC(=O)C1CNC1 PHB00032 [1,0,0,1,0,0|2,0,0]=4 281 B7R1.18 O=C(O)C1CCN1 CDS008419 [1,0,0,1,0,0|1,0,1]=4 282 B7R1.20 CC(=O)CC1CC1 PH014420 [1,0,0,1,0,0|1,0,1]=4 283 B7R1.20 O=C(O)CC1CC1 CDS000888 [1,0,0,1,0,0|0,0,1]=3 284 B9R1.35 C=C(Br)C1COC(=O)C1 T254126 [0,0,0,1,0,1|2,0,0]=4 285 B9R1.35 CC(=O)N1CCC(C1)O CDS023189 [0,0,0,1,0,1|1,0,1]=4 286 B9R1.35 CC(=O)N1CC[C@@H](C1)O CDS023190 [0,0,0,1,0,1|1,0,1]=4 287 B9R1.35 CC1=NOC(C1)C(=O)O CBR01505 [0,0,0,1,0,1|2,0,0]=4 288 B9R1.35 NC1=N[C@@H](CS1)C(=O)O PH008387 [0,0,0,1,0,1|2,0,0]=4 289 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [0,0,0,1,0,1|1,0,1]=4 290 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [0,0,0,1,0,1|0,0,2]=4 291 B9R1.66 O=C1CS(=O)(=O)CCN1 R299561 [0,0,0,1,0,1|1,0,1]=4 292 B9R1.161 O=C(O)C1OC1C(=O)O S17109 [0,0,0,1,0,1|1,0,0]=3 293 B9R1.161 [C@@H]1(C[C@H]1C(=O)O)C(=O)O T177067 [0,0,0,1,0,1|1,0,0]=3 294 B9R1.1 O=C1CCC(CC1)CO CDS017814 [0,1,0,1,0,0|1,0,1]=4 295 B9R1.10 O=C1CCS(=O)(=O)CC1 SYX00405 [0,1,0,1,0,0|1,0,1]=4 296 B9R1.69 CN1CC(=O)NCC1=O PH008413 [0,1,0,1,0,0|2,0,0]=4 297 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [0,1,0,1,0,0|1,0,1]=4 298 B9R1.125 C[C@]1(CCC(=O)O1)CO T272442 [0,1,0,1,0,0|0,0,2]=4 299 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [0,1,0,1,0,0|1,0,1]=4 300 B9R1.164 O=C(O)C1CC(C1)(F)F MNO000127 [0,1,0,1,0,0|1,0,1]=4 301 B9R2.19 O=C1CCC2CC1O2 T173428 [0,0,0,2,0,0|1,0,1]=4 302 B5R0.5 C=C(C)C(=O)C CDS000556 [0,0,0,0,2,0|2,0,0]=4 303 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,0,0,0,2,0|1,0,1]=4 304 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,0,0,0,2,0|1,0,1]=4 305 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,0,0,0,2,0|1,0,1]=4 306 B5R0.5 O=C(O)C(=O)O S647829 [0,0,0,0,2,0|1,0,0]=3 307 B9R0.55 CC(=O)NCCNC(=O)C S389382 [0,0,0,0,0,2|1,0,0]=3 308 B9R0.55 NC(=O)CSCCC(=O)O EME00025 [0,0,0,0,0,2|1,0,0]=3 309 B9R0.55 NC(=O)NCCNC(=O)N S347906 [0,0,0,0,0,2|2,0,0]=4 310 B9R0.55 O=C(O)CCSCC(=O)O PH001934 [0,0,0,0,0,2|1,0,0]=3 311 B9R0.55 O=C([O-])CCCCC(=O)[O-] S566012 [0,0,0,0,0,2|1,0,1]=4