0 B7R0.6 C(=C\C(=O)N)\C(=O)N S753254 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.6 C=C(C)COC(=O)N S352055 [0,0,0,0,0,0|4,0,0]=4 2 B7R0.6 C=C(Cl)CSC(=O)C SYX00321 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.6 CC(=NNC(=O)N)C S449784 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,0,0,0,0,0|2,0,2]=4 6 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,0,0,0,0,0|3,0,1]=4 7 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,0,0,0,0,0|2,0,1]=3 8 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,0,0,0,0,0|3,0,0]=3 9 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,0,0,0,0,0|3,0,0]=3 10 B7R0.6 CS(=O)CCS(=O)C PH008108 [0,0,0,0,0,0|4,0,0]=4 11 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,0,0,0,0,0|3,0,0]=3 12 B7R0.6 NC(=O)NCC(=O)O L100056 [0,0,0,0,0,0|1,0,0]=1 13 B7R0.6 NC(=O)NNC(=O)N S371467 [0,0,0,0,0,0|3,0,0]=3 14 B7R0.6 NC(=S)NCC(=O)O S521191 [0,0,0,0,0,0|1,1,0]=2 15 B7R0.6 O=C(O)CCC(=O)O S427594 [0,0,0,0,0,0|2,0,0]=2 16 B7R0.6 O=C([O-])C#CC(=O)[O-] R647284 [0,0,0,0,0,0|2,0,2]=4 17 B6R0.4 C=CCNC(=N)N S815497 [1,0,0,0,0,0|3,0,0]=4 18 B6R0.4 C=CCNC(=O)C EME00415 [1,0,0,0,0,0|1,0,0]=2 19 B6R0.4 C=CCNC(C)C CBR02371 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.4 CC(=O)NCCCl CDS001220 [1,0,0,0,0,0|1,0,1]=3 21 B6R0.4 CC(=O)OCCS S363049 [1,0,0,0,0,0|1,1,1]=4 22 B6R0.4 CCCSC(=O)C CDS000298 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.4 CCNCC(=O)N S877379 [1,0,0,0,0,0|1,0,1]=3 24 B6R0.4 CCNCC(=O)N S986194 [1,0,0,0,0,0|1,0,1]=3 25 B6R0.4 CCSCC(=O)C S614262 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.4 CNCCC(=O)O CDS013939 [1,0,0,0,0,0|2,0,0]=3 27 B6R0.4 CO/N=C/C(=O)O CDS023875 [1,0,0,0,0,0|1,0,2]=4 28 B6R0.4 CSCCC(=O)Cl CDS000414 [1,0,0,0,0,0|3,0,0]=4 29 B6R0.4 N#CCCC(=O)O CDS009069 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.4 NC(=O)NCCCl CDS000493 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.4 O=C(O)CCCS CDS004545 [1,0,0,0,0,0|1,1,1]=4 32 B8R0.9 BC(=O)NCC(=O)OC R277398 [0,1,0,0,0,0|1,0,0]=2 33 B8R0.9 C(=C\C(=O)NC)\C(=O)O R436445 [0,1,0,0,0,0|1,0,1]=3 34 B8R0.9 C(=C\C(=O)NC)\C(=O)O S626813 [0,1,0,0,0,0|1,0,1]=3 35 B8R0.9 C=C(C)CNC(=O)CCl PH008781 [0,1,0,0,0,0|2,0,0]=3 36 B8R0.9 C=C(C)CNC(=S)NC R750247 [0,1,0,0,0,0|2,1,0]=4 37 B8R0.9 CC(=NO)CCC(=O)O S354201 [0,1,0,0,0,0|1,0,1]=3 38 B8R0.9 CC(=O)OCC(=O)CCl CDS000183 [0,1,0,0,0,0|2,0,0]=3 39 B8R0.9 CC(=O)OCC(O)CCl PH006987 [0,1,0,0,0,0|2,0,1]=4 40 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [0,1,0,0,0,0|2,0,1]=4 41 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,1,0,0,0,0|1,0,0]=2 42 B8R0.9 CCC(=O)COC(=O)C S362409 [0,1,0,0,0,0|2,0,0]=3 43 B8R0.9 CCC(=O)NC=C(Cl)Cl S196908 [0,1,0,0,0,0|2,0,1]=4 44 B8R0.9 CNC(=O)CNC(=O)C S782807 [0,1,0,0,0,0|1,0,0]=2 45 B8R0.9 COC(=O)CNC(=O)C S785687 [0,1,0,0,0,0|0,0,0]=1 46 B8R0.9 COC(=O)NCC(=O)O CDS020780 [0,1,0,0,0,0|0,0,0]=1 47 B8R0.9 CSC(=S)NNC(=O)C S986798 [0,1,0,0,0,0|1,2,0]=4 48 B8R0.9 NCC(=O)NCC(=O)O S456829 [0,1,0,0,0,0|0,0,0]=1 49 B8R0.9 O=C(O)CNC(=O)CCl S451770 [0,1,0,0,0,0|0,0,0]=1 50 B8R0.23 C(=C(/Br)\C(=O)O)\C(=O)O S455768 [0,1,0,0,0,0|2,0,1]=4 51 B8R0.23 C(Cl)(Cl)C(O)NC(=O)C PH009005 [0,1,0,0,0,0|2,0,1]=4 52 B8R0.23 CC(=O)/C(=C/C(=O)O)/C S548960 [0,1,0,0,0,0|1,0,1]=3 53 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,1,0,0,0,0|1,0,0]=2 54 B8R0.23 CC(=O)NC(C)C(=O)N S784060 [0,1,0,0,0,0|1,0,0]=2 55 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,1,0,0,0,0|0,0,0]=1 56 B8R0.23 CC(=O)ON(C)C(=O)C S295159 [0,1,0,0,0,0|2,0,0]=3 57 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,1,0,0,0,0|2,0,1]=4 58 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,1,0,0,0,0|1,0,1]=3 59 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,1,0,0,0,0|2,0,1]=4 60 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,1,0,0,0,0|2,0,1]=4 61 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,1,0,0,0,0|2,0,1]=4 62 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,1,0,0,0,0|3,0,0]=4 63 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,1,0,0,0,0|3,0,0]=4 64 B8R0.23 CN(C)C(=O)CC(=O)O CDS022231 [0,1,0,0,0,0|3,0,0]=4 65 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [0,1,0,0,0,0|2,0,0]=3 66 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] S518085 [0,1,0,0,0,0|2,0,1]=4 67 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] S600768 [0,1,0,0,0,0|2,0,1]=4 68 B8R0.23 O=C(O)/C=C(\Cl)/C(=O)O S864625 [0,1,0,0,0,0|2,0,1]=4 69 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [0,1,0,0,0,0|2,0,0]=3 70 B8R0.29 CC(=O)CNS(=O)(=O)C PH018857 [0,1,0,0,0,0|2,0,0]=3 71 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [0,1,0,0,0,0|2,0,1]=4 72 B8R0.29 CC(C)(C)OCC(=O)O CDS002729 [0,1,0,0,0,0|2,0,1]=4 73 B8R0.29 CC(C)(N)CCC(=O)O T160458 [0,1,0,0,0,0|2,0,1]=4 74 B8R0.29 CS(=O)(=O)NCC(=O)O CBR00180 [0,1,0,0,0,0|1,0,0]=2 75 B8R0.29 NS(=O)(=O)CCC(=O)O CDS023249 [0,1,0,0,0,0|3,0,0]=4 76 B8R0.29 O=C(O)NC[PH](=O)(=O)O S28909 [0,1,0,0,0,0|2,0,0]=3 77 B8R1.3 CC1=NNC(=O)CC1 R750921 [0,0,0,1,0,0|3,0,0]=4 78 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [0,0,0,1,0,0|2,0,1]=4 79 B8R1.3 O=C1CCC(CC1)O T292184 [0,0,0,1,0,0|2,0,1]=4 80 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,0,0,1,0,0|1,0,1]=3 81 B8R1.3 S=C1CNC(=S)CN1 L163740 [0,0,0,1,0,0|1,2,0]=4 82 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [0,0,0,1,0,0|2,0,1]=4 83 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [0,0,0,1,0,0|1,0,2]=4 84 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [0,0,0,1,0,0|1,0,0]=2 85 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [0,0,0,1,0,0|2,0,1]=4 86 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [0,0,0,1,0,0|2,0,1]=4 87 B6R0.2 CC(=N)CC(=O)C S366234 [0,0,0,0,1,0|2,0,0]=3 88 B6R0.2 CC(=O)NC(C)C S378992 [0,0,0,0,1,0|2,0,1]=4 89 B6R0.2 CC(=O)SC(=O)C R425621 [0,0,0,0,1,0|2,0,0]=3 90 B6R0.2 CC(=S)CC(=O)N S704164 [0,0,0,0,1,0|1,1,0]=3 91 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,0,0,0,1,0|1,0,2]=4 92 B6R0.2 CC(Cl)CC(=O)O S419621 [0,0,0,0,1,0|1,0,1]=3 93 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,0,0,0,1,0|3,0,0]=4 94 B6R0.2 N=C(N)NC(=O)N S414786 [0,0,0,0,1,0|3,0,0]=4 95 B6R0.2 N=C(N)NC(=O)N S414980 [0,0,0,0,1,0|3,0,0]=4 96 B6R0.2 NC(=O)CC(=O)O S937436 [0,0,0,0,1,0|1,0,0]=2 97 B6R0.2 O=C(O)C=C(Cl)Cl T295175 [0,0,0,0,1,0|2,0,1]=4 98 B8R0.28 C=C(C)CCOC(=O)C S881171 [0,0,0,0,0,1|3,0,0]=4 99 B8R0.28 C=C(C)CNCC(=C)C PH015281 [0,0,0,0,0,1|3,0,0]=4 100 B8R0.28 CC(=O)CCCC(=O)N PH008391 [0,0,0,0,0,1|2,0,0]=3 101 B8R0.28 CC(=O)CCC[N+](=O)[O-] S885983 [0,0,0,0,0,1|2,0,1]=4 102 B8R0.28 CC(=O)CCOC(=O)C PH003361 [0,0,0,0,0,1|2,0,0]=3 103 B8R0.28 CC(=O)COCC(=O)C S38912 [0,0,0,0,0,1|2,0,0]=3 104 B8R0.28 CC(=O)NCNC(=O)C PH003004 [0,0,0,0,0,1|1,0,0]=2 105 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,0,0,0,0,1|2,0,1]=4 106 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,0,0,0,0,1|2,0,1]=4 107 B8R0.28 CC(C)NCCC(=O)N CDS021106 [0,0,0,0,0,1|2,0,1]=4 108 B8R0.28 N=C(N)SCCC(=O)O S351814 [0,0,0,0,0,1|3,0,0]=4 109 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [0,0,0,0,0,1|2,0,0]=3 110 B8R0.28 NC(=O)COCC(=O)N PH008890 [0,0,0,0,0,1|3,0,0]=4 111 B8R0.28 NC(=O)COCC(=O)O CBR00075 [0,0,0,0,0,1|2,0,0]=3 112 B8R0.28 NC(=O)CSCC(=O)N S365033 [0,0,0,0,0,1|3,0,0]=4 113 B8R0.28 NC(=O)CSCC(=O)O EME00128 [0,0,0,0,0,1|2,0,0]=3 114 B8R0.28 NC(=S)SCCC(=O)O S347884 [0,0,0,0,0,1|2,1,0]=4 115 B5R0.1 C(=O)CC(C)O CDS019977 [2,0,0,0,0,0|0,0,2]=4 116 B5R0.1 C(=O)NC(C)C S378380 [2,0,0,0,0,0|1,0,1]=4 117 B5R0.1 C=COC(=O)C S458201 [2,0,0,0,0,0|1,0,1]=4 118 B5R0.1 CC(=O)/C=C\N S312274 [2,0,0,0,0,0|1,0,1]=4 119 B5R0.1 CC(=O)CCN OTV000740 [2,0,0,0,0,0|1,0,1]=4 120 B5R0.1 CNCC(=O)C CBR02406 [2,0,0,0,0,0|1,0,0]=3 121 B5R0.1 COCC(=O)N S371874 [2,0,0,0,0,0|2,0,0]=4 122 B5R0.1 CONC(=O)N S802999 [2,0,0,0,0,0|2,0,0]=4 123 B5R0.1 O=C(O)/C=C/Cl R426903 [2,0,0,0,0,0|1,0,1]=4 124 B5R0.1 O=C(O)/C=C\I PH010791 [2,0,0,0,0,0|1,0,1]=4 125 B5R0.1 O=C(O)C[Hg]Cl S881910 [2,0,0,0,0,0|2,0,0]=4 126 B5R0.2 C(=O)CCC=C CDS000721 [2,0,0,0,0,0|1,0,1]=4 127 B5R0.2 C=CCNCC PH014544 [2,0,0,0,0,0|1,0,1]=4 128 B7R0.2 C=CC(C)OC(=O)C S413755 [1,1,0,0,0,0|2,0,0]=4 129 B7R0.2 CC(=O)NC(C)C=O PH018360 [1,1,0,0,0,0|0,0,0]=2 130 B7R0.2 CCC(N)CC(=O)O CDS006113 [1,1,0,0,0,0|1,0,1]=4 131 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [1,1,0,0,0,0|1,0,1]=4 132 B7R0.2 COC(=O)CC(=O)O CDS001491 [1,1,0,0,0,0|2,0,0]=4 133 B7R0.3 C=CCOC(=O)CBr PH008698 [1,1,0,0,0,0|2,0,0]=4 134 B7R0.3 CCCNC(=O)CCl OTV000047 [1,1,0,0,0,0|1,0,1]=4 135 B7R0.3 CCOCC(=O)OC EME00071 [1,1,0,0,0,0|1,0,1]=4 136 B7R0.3 CNC(=O)OCCO S392650 [1,1,0,0,0,0|1,0,1]=4 137 B7R0.4 C=C=CCCC(=O)O CVT00110 [1,1,0,0,0,0|1,0,1]=4 138 B7R0.4 C=CCCOC(=O)C S510343 [1,1,0,0,0,0|2,0,0]=4 139 B7R0.4 C=CCOCC(=O)O CDS023318 [1,1,0,0,0,0|1,0,1]=4 140 B7R0.4 CC(=O)NCCCO OTV000276 [1,1,0,0,0,0|0,0,1]=3 141 B7R0.4 CCCCNC(=O)C CDS013581 [1,1,0,0,0,0|1,0,1]=4 142 B7R0.4 CCOCCC(=O)O S448745 [1,1,0,0,0,0|1,0,1]=4 143 B7R0.4 CNCCCC(=O)O PH006886 [1,1,0,0,0,0|1,0,1]=4 144 B7R0.4 COCCCC(=O)O CDS021485 [1,1,0,0,0,0|1,0,1]=4 145 B7R0.4 CSCCCC(=O)O OTV000795 [1,1,0,0,0,0|1,0,1]=4 146 B7R0.4 NCCNCC(=O)O CDS000144 [1,1,0,0,0,0|0,0,1]=3 147 B7R0.4 NCCOCC(=O)O T160229 [1,1,0,0,0,0|1,0,1]=4 148 B7R0.5 C(=O)NC(C)C(=O)O L159670 [1,1,0,0,0,0|0,0,0]=2 149 B7R0.5 CC(=O)C(Cl)CCO S561894 [1,1,0,0,0,0|1,0,1]=4 150 B7R0.5 CC(=O)N(C)CCN PH019599 [1,1,0,0,0,0|1,0,1]=4 151 B7R0.5 CC(=O)N(C)CCO CBR01454 [1,1,0,0,0,0|0,0,1]=3 152 B7R0.5 CC(OC=O)C(=O)O PH007044 [1,1,0,0,0,0|1,0,0]=3 153 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [1,1,0,0,0,0|1,0,1]=4 154 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,1,0,0,0,0|1,0,1]=4 155 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,1,0,0,0,0|1,0,1]=4 156 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,1,0,0,0,0|2,0,0]=4 157 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,1,0,0,0,0|2,0,0]=4 158 B7R0.9 CS(=O)(=O)CC(=O)N S614475 [0,1,0,0,1,0|2,0,0]=4 159 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [0,1,0,0,1,0|1,0,0]=3 160 B7R0.9 NS(=O)(=O)CC(=O)O CDS012767 [0,1,0,0,1,0|2,0,0]=4 161 B7R0.9 O=C(O)CS(=O)(=O)O S576611 [0,1,0,0,1,0|2,0,0]=4 162 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,1,0,0,1,0|2,0,0]=4 163 B7R0.16 CC(=O)N(C)C(=O)C S511196 [0,1,0,0,1,0|1,0,0]=3 164 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,1,0,0,1,0|1,0,1]=4 165 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,1,0,0,1,0|0,0,2]=4 166 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [0,1,0,0,1,0|1,0,0]=3 167 B9R0.1 COC(=O)CSCC(=O)C PH010376 [0,1,0,0,0,1|1,0,0]=3 168 B9R0.1 NCC(=O)NCCC(=O)O S601128 [0,1,0,0,0,1|0,0,0]=2 169 B9R0.7 CC(=NOC(C)C(=O)O)C PH010956 [0,1,0,0,0,1|1,0,1]=4 170 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [0,1,0,0,0,1|1,0,0]=3 171 B9R0.7 CC(Br)C(=O)NCC(=O)O S342742 [0,1,0,0,0,1|1,0,1]=4 172 B9R0.7 CC(C)C(=O)NCC(=O)O CDS012058 [0,1,0,0,0,1|1,0,1]=4 173 B9R0.7 NC(=O)OCC(N)C(=O)O PH008887 [0,1,0,0,0,1|2,0,0]=4 174 B9R0.7 NC(CCC(=O)O)C(=O)[O-] R464414 [0,1,0,0,0,1|2,0,0]=4 175 B9R0.7 [C@@H](N)(CCC(=O)N)C(=O)O S452084 [0,1,0,0,0,1|2,0,0]=4 176 B9R0.7 [C@H](N)(CCC(=O)[O-])C(=O)O S372226 [0,1,0,0,0,1|2,0,0]=4 177 B9R0.53 C=C(CC(=O)O)CC(=O)O PH009650 [0,1,0,0,0,1|2,0,0]=4 178 B9R0.53 CC(=O)NC(C)NC(=O)C S841404 [0,1,0,0,0,1|1,0,0]=3 179 B9R0.53 CC(=O)SC(C)CC(=O)O S357278 [0,1,0,0,0,1|1,0,0]=3 180 B9R0.56 CS(=O)(=O)CCCC(=O)O OTV000796 [0,1,0,0,0,1|2,0,0]=4 181 B9R0.23 C=C(CC(=O)O)C(=O)OC R434264 [0,2,0,0,0,0|1,0,0]=3 182 B9R0.23 COC(=O)C(N)CC(=O)O CDS006063 [0,2,0,0,0,0|1,0,0]=3 183 B9R0.23 COC(=O)C(O)CC(=O)O CDS005345 [0,2,0,0,0,0|1,0,0]=3 184 B9R0.23 CSC(=S)N(C)CC(=O)O PH009443 [0,2,0,0,0,0|0,1,0]=3 185 B9R0.23 O=C(O)CC(Br)C(=O)CBr S563242 [0,2,0,0,0,0|1,0,0]=3 186 B9R0.23 [C@@H](C)(NC(=O)C)C(=O)OC S933279 [0,2,0,0,0,0|0,0,0]=2 187 B9R0.24 CCC(=O)NNC(=O)CC S889598 [0,2,0,0,0,0|2,0,0]=4 188 B9R0.24 CNC(=O)CCC(=O)NC S374857 [0,2,0,0,0,0|2,0,0]=4 189 B9R0.24 CNC(=O)NNC(=O)NC PH007224 [0,2,0,0,0,0|2,0,0]=4 190 B9R0.24 COC(=O)CNC(=O)CN R701602 [0,2,0,0,0,0|0,0,0]=2 191 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S343889 [0,2,0,0,0,0|0,0,0]=2 192 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S789798 [0,2,0,0,0,0|0,0,0]=2 193 B9R0.42 C=C(CC(=O)OC)C(=O)O S295248 [0,2,0,0,0,0|1,0,1]=4 194 B9R0.42 C=C(CC(=O)OC)C(=O)O S950076 [0,2,0,0,0,0|1,0,1]=4 195 B9R0.42 C=C(NC(=O)CCl)C(=O)O S582867 [0,2,0,0,0,0|0,0,1]=3 196 B9R0.42 CC(NC(=O)CN)C(=O)O S362166 [0,2,0,0,0,0|0,0,0]=2 197 B9R0.42 CC(NC(=O)CN)C(=O)O S451851 [0,2,0,0,0,0|0,0,0]=2 198 B9R0.42 COC(=O)CN(C)[N+](=O)[O-] PH009505 [0,2,0,0,0,0|2,0,0]=4 199 B9R0.48 C(=C\C(=O)NCC)\C(=O)O S441392 [0,2,0,0,0,0|1,0,1]=4 200 B9R0.48 C=C(C)CNC(=O)NCC S805793 [0,2,0,0,0,0|2,0,0]=4 201 B9R0.48 C=C(C)CNC(=O)OCC S36022 [0,2,0,0,0,0|2,0,0]=4 202 B9R0.48 CCOC(=S)SCC(=O)O S390321 [0,2,0,0,0,0|1,1,0]=4 203 B9R0.48 CCSC(=S)NCC(=O)O S500496 [0,2,0,0,0,0|0,1,0]=3 204 B9R0.48 NCCC(=O)NCC(=O)O S451169 [0,2,0,0,0,0|0,0,0]=2 205 B9R0.11 C=C(C)CC(C)(C)C(=O)O PH007652 [0,2,0,0,0,0|2,0,0]=4 206 B9R0.11 CC(=O)C(C)(C)CC(=O)O S950106 [0,2,0,0,0,0|1,0,0]=3 207 B9R0.11 CC(=O)CC(C)(C)C(=O)O PH002522 [0,2,0,0,0,0|1,0,0]=3 208 B9R0.11 CC(C)(NC(=O)N)C(=O)O L159352 [0,2,0,0,0,0|1,0,0]=3 209 B9R0.11 O=C(O)CC(F)(F)C(=O)O CDS002643 [0,2,0,0,0,0|2,0,0]=4 210 B9R0.39 CC(=O)NC(CO)C(=O)N S784052 [0,2,0,0,0,0|1,0,0]=3 211 B9R0.39 CC(=O)NC(CO)C(=O)N S787175 [0,2,0,0,0,0|1,0,0]=3 212 B9R0.39 NC(=O)N[C@@H](CS)C(=O)O CDS006442 [0,2,0,0,0,0|1,0,0]=3 213 B9R0.39 O=C(O)CC(CS)C(=O)O PH008619 [0,2,0,0,0,0|2,0,0]=4 214 B9R0.39 [C@@H](CC)(NC(=O)C)C(=O)O S777684 [0,2,0,0,0,0|0,0,0]=2 215 B9R0.39 [C@H](CC(=O)O)(NC)C(=O)O R426059 [0,2,0,0,0,0|2,0,0]=4 216 B9R0.79 CC(=O)C(C)C(C)C(=O)C S35395 [0,2,0,0,0,0|2,0,0]=4 217 B9R0.79 O=C(O)C(O)C(O)C(=O)O PH001767 [0,2,0,0,0,0|2,0,0]=4 218 B9R0.79 O=C(O)C(O)C(O)C(=O)O R580627 [0,2,0,0,0,0|2,0,0]=4 219 B9R0.79 O=C(O)C(O)C(O)C(=O)O S573264 [0,2,0,0,0,0|2,0,0]=4 220 B7R1.2 CC1OC(=O)CS1 PH007278 [1,0,0,1,0,0|1,0,1]=4 221 B7R1.2 O=C1C=CC(=O)O1 S453374 [1,0,0,1,0,0|1,0,1]=4 222 B7R1.2 O=C1CC(CO1)O S672874 [1,0,0,1,0,0|1,0,1]=4 223 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [1,0,0,1,0,0|1,0,1]=4 224 B7R1.3 O=C1CCCNC1 CDS006090 [1,0,0,1,0,0|1,0,1]=4 225 B7R1.3 O=C1COCCN1 T160245 [1,0,0,1,0,0|0,0,1]=3 226 B7R1.3 O=C1COCCO1 PH009771 [1,0,0,1,0,0|1,0,1]=4 227 B7R1.3 O=C1CSC=CN1 OTV000696 [1,0,0,1,0,0|0,1,1]=4 228 B7R1.3 O=C1CSCCN1 PH010392 [1,0,0,1,0,0|0,1,1]=4 229 B7R1.18 O=C(O)C1CCN1 CDS008419 [1,0,0,1,0,0|0,0,1]=3 230 B7R1.20 O=C(O)CC1CC1 CDS000888 [1,0,0,1,0,0|1,0,1]=4 231 B9R1.35 CC(=O)N1CCC(C1)O CDS023189 [0,0,0,1,0,1|1,0,1]=4 232 B9R1.35 CC(=O)N1CC[C@@H](C1)O CDS023190 [0,0,0,1,0,1|1,0,1]=4 233 B9R1.35 CC1=CNC(=N1)C(=O)O CBR02470 [0,0,0,1,0,1|1,0,1]=4 234 B9R1.35 CC1=NOC(C1)C(=O)O CBR01505 [0,0,0,1,0,1|1,0,1]=4 235 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [0,0,0,1,0,1|0,0,2]=4 236 B9R1.35 O=C1NC=C(N1)C(=O)O CBR00002 [0,0,0,1,0,1|1,0,1]=4 237 B9R1.66 O=C1CS(=O)(=O)CCN1 R299561 [0,0,0,1,0,1|1,0,1]=4 238 B9R1.161 O=C(O)C1OC1C(=O)O S17109 [0,0,0,1,0,1|2,0,0]=4 239 B9R1.161 [C@@H]1(C[C@H]1C(=O)O)C(=O)O T177067 [0,0,0,1,0,1|2,0,0]=4 240 B9R1.69 CN1CC(=O)NCC1=O PH008413 [0,1,0,1,0,0|1,0,0]=3 241 B9R1.69 N1NC(=O)C(=CC1=O)C S540862 [0,1,0,1,0,0|2,0,0]=4 242 B5R0.5 C=C(C)C(=O)C CDS000556 [0,0,0,0,2,0|2,0,0]=4 243 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,0,0,0,2,0|1,0,1]=4 244 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,0,0,0,2,0|1,0,1]=4 245 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,0,0,0,2,0|1,0,1]=4 246 B5R0.5 O=C(O)C(=O)O S647829 [0,0,0,0,2,0|1,0,0]=3 247 B9R0.55 CC(=O)NCCNC(=O)C S389382 [0,0,0,0,0,2|1,0,0]=3 248 B9R0.55 NC(=O)CSCCC(=O)O EME00025 [0,0,0,0,0,2|2,0,0]=4 249 B9R0.55 NC(=O)NCCNC(=O)N S347906 [0,0,0,0,0,2|2,0,0]=4 250 B9R0.55 O=C(O)CCSCC(=O)O PH001934 [0,0,0,0,0,2|2,0,0]=4