0 B8R0.9 BC(=O)NCC(=O)OC R277398 [0,0,0,0,0,0|4,0,0]=4 1 B8R0.9 C(=C\C(=O)NC)\C(=O)O R436445 [0,0,0,0,0,0|2,0,2]=4 2 B8R0.9 C(=C\C(=O)NC)\C(=O)O S626813 [0,0,0,0,0,0|2,0,2]=4 3 B8R0.9 C=C(C)CNC(=O)CCl PH008781 [0,0,0,0,0,0|4,0,0]=4 4 B8R0.9 CC(=NO)CCC(=O)O S354201 [0,0,0,0,0,0|3,0,0]=3 5 B8R0.9 CC(=O)OCC(=O)CCl CDS000183 [0,0,0,0,0,0|3,0,0]=3 6 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,0,0,0,0,0|1,0,0]=1 7 B8R0.9 CCC(=O)COC(=O)C S362409 [0,0,0,0,0,0|3,0,0]=3 8 B8R0.9 CNC(=O)CNC(=O)C S782807 [0,0,0,0,0,0|4,0,0]=4 9 B8R0.9 COC(=O)CNC(=O)C S785687 [0,0,0,0,0,0|4,0,0]=4 10 B8R0.9 COC(=O)NCC(=O)O CDS020780 [0,0,0,0,0,0|3,0,0]=3 11 B8R0.9 NCC(=O)NCC(=O)O S456829 [0,0,0,0,0,0|1,0,0]=1 12 B8R0.9 O=C(O)CNC(=O)CCl S451770 [0,0,0,0,0,0|2,0,0]=2 13 B7R0.3 C=CCOC(=O)CBr PH008698 [1,0,0,0,0,0|3,0,0]=4 14 B7R0.3 CCCOC(=O)CN PH019063 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.3 COCCC(=O)NN CDS018970 [1,0,0,0,0,0|3,0,0]=4 16 B7R0.3 NNC(=O)CCCO CDS001562 [1,0,0,0,0,0|1,0,1]=3 17 B7R0.3 NNC(=O)OCCO S749680 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.4 C=C=CCCC(=O)O CVT00110 [1,0,0,0,0,0|1,0,1]=3 19 B7R0.4 CCOCCC(=O)O S448745 [1,0,0,0,0,0|2,0,0]=3 20 B7R0.4 CNCCCC(=O)O PH006886 [1,0,0,0,0,0|2,0,1]=4 21 B7R0.4 COCCCC(=O)O CDS021485 [1,0,0,0,0,0|2,0,1]=4 22 B7R0.4 CSCCCC(=O)O OTV000795 [1,0,0,0,0,0|2,0,1]=4 23 B7R0.4 N#CCCCC(=O)O CDS007802 [1,0,0,0,0,0|0,0,3]=4 24 B7R0.4 NC(=O)CCCCO S441481 [1,0,0,0,0,0|2,0,1]=4 25 B7R0.4 NCCNCC(=O)O CDS000144 [1,0,0,0,0,0|1,0,1]=3 26 B7R0.4 NCCOCC(=O)O T160229 [1,0,0,0,0,0|1,0,1]=3 27 B7R0.6 C(=C\C(=O)N)\C(=O)N S753254 [1,0,0,0,0,0|1,0,2]=4 28 B7R0.6 C=C(C)COC(=O)N S352055 [1,0,0,0,0,0|3,0,0]=4 29 B7R0.6 C=C(Cl)CSC(=O)C SYX00321 [1,0,0,0,0,0|3,0,0]=4 30 B7R0.6 CC(C)CCC(=O)Cl PH015411 [1,0,0,0,0,0|2,0,1]=4 31 B7R0.6 CC(C)SCC(=O)O OTV000315 [1,0,0,0,0,0|2,0,1]=4 32 B7R0.6 CN(C)CCC(=O)O CDS000423 [1,0,0,0,0,0|2,0,0]=3 33 B7R0.6 CN(C)CCC(=O)O CDS013778 [1,0,0,0,0,0|2,0,0]=3 34 B7R0.6 CS(=O)CCS(=O)C PH008108 [1,0,0,0,0,0|3,0,0]=4 35 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [1,0,0,0,0,0|2,0,0]=3 36 B7R0.6 NC(=O)NCC(=O)O L100056 [1,0,0,0,0,0|1,0,0]=2 37 B7R0.6 NC(=O)NNC(=O)N S371467 [1,0,0,0,0,0|3,0,0]=4 38 B7R0.6 NC(=S)NCC(=O)O S521191 [1,0,0,0,0,0|1,1,0]=3 39 B7R0.6 O=C(O)CCC(=O)O S427594 [1,0,0,0,0,0|1,0,0]=2 40 B9R0.7 CC(Br)C(=O)NCC(=O)O S342742 [0,1,0,0,0,0|2,0,0]=3 41 B9R0.7 CC(C)C(=O)NCC(=O)O CDS012058 [0,1,0,0,0,0|2,0,0]=3 42 B9R0.7 CN(C)C(=O)CCC(=O)O PH010983 [0,1,0,0,0,0|2,0,0]=3 43 B9R0.23 C=C(CC(=O)O)C(=O)OC R434264 [0,1,0,0,0,0|2,0,1]=4 44 B9R0.23 COC(=O)C(N)CC(=O)O CDS006063 [0,1,0,0,0,0|2,0,0]=3 45 B9R0.23 COC(=O)C(O)CC(=O)O CDS005345 [0,1,0,0,0,0|2,0,0]=3 46 B9R0.23 O=C(O)CC(Br)C(=O)CBr S563242 [0,1,0,0,0,0|1,0,0]=2 47 B9R0.24 CNC(=O)CCC(=O)NC S374857 [0,1,0,0,0,0|3,0,0]=4 48 B9R0.24 COC(=O)CNC(=O)CN R701602 [0,1,0,0,0,0|1,0,0]=2 49 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S343889 [0,1,0,0,0,0|2,0,0]=3 50 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S789798 [0,1,0,0,0,0|2,0,0]=3 51 B9R0.42 C=C(CC(=O)OC)C(=O)O S295248 [0,1,0,0,0,0|2,0,1]=4 52 B9R0.42 C=C(CC(=O)OC)C(=O)O S950076 [0,1,0,0,0,0|2,0,1]=4 53 B9R0.42 C=C(NC(=O)CCl)C(=O)O S582867 [0,1,0,0,0,0|2,0,1]=4 54 B9R0.42 CC(NC(=O)CN)C(=O)O S362166 [0,1,0,0,0,0|1,0,0]=2 55 B9R0.42 CC(NC(=O)CN)C(=O)O S451851 [0,1,0,0,0,0|1,0,0]=2 56 B9R0.42 CCN(C)CC(C)C(=O)O CBR01343 [0,1,0,0,0,0|3,0,0]=4 57 B9R0.48 C(=C\C(=O)NCC)\C(=O)O S441392 [0,1,0,0,0,0|1,0,2]=4 58 B9R0.48 C=C(Cl)CCC(=O)OCC T277177 [0,1,0,0,0,0|3,0,0]=4 59 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [0,1,0,0,0,0|2,0,1]=4 60 B9R0.48 CCOC(=S)SCC(=O)O S390321 [0,1,0,0,0,0|2,1,0]=4 61 B9R0.48 CCSC(=S)NCC(=O)O S500496 [0,1,0,0,0,0|2,1,0]=4 62 B9R0.48 NCCC(=O)NCC(=O)O S451169 [0,1,0,0,0,0|1,0,0]=2 63 B9R1.10 O=C1CCS(=O)(=O)CC1 SYX00405 [0,0,0,1,0,0|2,0,1]=4 64 B9R1.35 CC1=NOC(C1)C(=O)O CBR01505 [0,0,0,1,0,0|3,0,0]=4 65 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [0,0,0,1,0,0|2,0,1]=4 66 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [0,0,0,1,0,0|0,0,2]=3 67 B9R1.125 C[C@]1(CCC(=O)O1)CO T272442 [0,0,0,1,0,0|2,0,1]=4 68 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,0,0,0,1,0|2,0,1]=4 69 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,0,0,0,1,0|2,0,1]=4 70 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,0,0,0,1,0|2,0,0]=3 71 B7R0.2 NC(=O)NC(=O)CCl PH011412 [0,0,0,0,1,0|3,0,0]=4 72 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,0,0,0,1,0|2,0,1]=4 73 B9R0.1 COC(=O)CSCC(=O)C PH010376 [0,0,0,0,0,1|3,0,0]=4 74 B9R0.1 NCC(=O)NCCC(=O)O S601128 [0,0,0,0,0,1|0,0,0]=1 75 B6R0.1 C=C(CO)CCO T293814 [2,0,0,0,0,0|2,0,0]=4 76 B6R0.4 C=CCNC(=O)C EME00415 [2,0,0,0,0,0|2,0,0]=4 77 B6R0.4 CNCCC(=O)O CDS013939 [2,0,0,0,0,0|1,0,0]=3 78 B6R0.4 CSCCC(=O)Cl CDS000414 [2,0,0,0,0,0|2,0,0]=4 79 B6R0.4 N#CCCC(=O)O CDS009069 [2,0,0,0,0,0|0,0,2]=4 80 B6R0.4 NC(=O)CCCCl OTV000845 [2,0,0,0,0,0|1,0,1]=4 81 B6R0.4 O=C(O)CCCS CDS004545 [2,0,0,0,0,0|1,0,0]=3 82 B8R0.5 CCCC(N)CC(=O)O BBO000362 [1,1,0,0,0,0|1,0,1]=4 83 B8R0.7 C#C/C=C/CCC(=O)O CVT00120 [1,1,0,0,0,0|1,0,1]=4 84 B8R0.7 C=C/C=C/CCC(=O)O CVT00134 [1,1,0,0,0,0|1,0,1]=4 85 B8R0.7 C=CCOCCC(=O)O CDS000343 [1,1,0,0,0,0|2,0,0]=4 86 B8R0.7 CC(=O)NCCCCN CDS021099 [1,1,0,0,0,0|1,0,1]=4 87 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [1,1,0,0,0,0|1,0,1]=4 88 B8R0.7 CCCCOCC(=O)O CDS008145 [1,1,0,0,0,0|1,0,1]=4 89 B8R0.7 CCCNCCC(=O)O OTV000481 [1,1,0,0,0,0|1,0,1]=4 90 B8R0.7 CCSCCCC(=O)O PH008798 [1,1,0,0,0,0|1,0,1]=4 91 B8R0.7 NCCCCCC(=O)N CDS015235 [1,1,0,0,0,0|1,0,1]=4 92 B8R0.7 NCCSCCC(=O)O PH011733 [1,1,0,0,0,0|0,0,1]=3 93 B8R0.7 O=C(O)CCNCCO S888699 [1,1,0,0,0,0|1,0,1]=4 94 B8R0.7 O=C(O)CCOCCO CDS021155 [1,1,0,0,0,0|1,0,1]=4 95 B8R0.28 CC(C)CCCC(=O)O CDS003381 [1,1,0,0,0,0|1,0,1]=4 96 B8R0.28 N=C(N)SCCC(=O)O S351814 [1,1,0,0,0,0|1,0,1]=4 97 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [1,1,0,0,0,0|0,0,2]=4 98 B8R0.28 NC(=S)SCCC(=O)O S347884 [1,1,0,0,0,0|1,0,1]=4 99 B8R0.23 CC(=O)/C(=C/C(=O)O)/C S548960 [1,1,0,0,0,0|0,0,2]=4 100 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [1,1,0,0,0,0|0,0,0]=2 101 B8R0.23 CC(=O)NC(C)C(=O)N S784060 [1,1,0,0,0,0|2,0,0]=4 102 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [1,1,0,0,0,0|1,0,0]=3 103 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [1,1,0,0,0,0|1,0,1]=4 104 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [1,1,0,0,0,0|1,0,1]=4 105 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [1,1,0,0,0,0|1,0,1]=4 106 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [1,1,0,0,0,0|2,0,0]=4 107 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [1,1,0,0,0,0|2,0,0]=4 108 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [1,1,0,0,0,0|0,0,0]=2 109 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] S518085 [1,1,0,0,0,0|1,0,1]=4 110 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] S600768 [1,1,0,0,0,0|1,0,1]=4 111 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [1,1,0,0,0,0|0,0,0]=2 112 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [1,1,0,0,0,0|1,0,1]=4 113 B8R0.29 CC(C)(N)CCC(=O)O T160458 [1,1,0,0,0,0|1,0,1]=4 114 B8R0.29 CS(=O)(=O)NCC(=O)O CBR00180 [1,1,0,0,0,0|2,0,0]=4 115 B8R0.29 NS(=O)(=O)CCC(=O)O CDS023249 [1,1,0,0,0,0|1,0,0]=3 116 B10R0.3 CCNC(=S)SCCC(=O)O S516945 [0,1,0,0,0,1|1,1,0]=4 117 B10R0.3 CCOC(=O)CCCC(=O)O PH011452 [0,1,0,0,0,1|1,0,0]=3 118 B10R0.3 CCOC(=O)CCNC(=O)N S859575 [0,1,0,0,0,1|2,0,0]=4 119 B10R0.3 CCOC(=S)SCCC(=O)O PH006943 [0,1,0,0,0,1|1,1,0]=4 120 B10R0.3 NCCC(=O)NCCC(=O)O PH009697 [0,1,0,0,0,1|0,0,0]=2 121 B10R0.98 CC(N)C(=O)NCCC(=O)N S784176 [0,1,0,0,0,1|1,0,0]=3 122 B10R0.98 CC(N)C(=O)NCCC(=O)O S784141 [0,1,0,0,0,1|0,0,0]=2 123 B10R0.93 CC(Br)C(=O)NC(C)C(=O)O S342726 [0,2,0,0,0,0|2,0,0]=4 124 B10R0.93 C[C@H](N)C(=O)N[C@@H](C)C(=O)N CDS014572 [0,2,0,0,0,0|2,0,0]=4 125 B10R0.32 CCOC(=O)N(C)CC(=O)O PH000513 [0,2,0,0,0,0|2,0,0]=4 126 B10R0.46 COC(=O)CC(Br)C(=O)OC PH007961 [0,2,0,0,0,0|2,0,0]=4 127 B10R0.46 COC(=O)CC(N)C(=O)OC S787213 [0,2,0,0,0,0|2,0,0]=4 128 B10R0.46 COC(=O)CC(O)C(=O)OC S379239 [0,2,0,0,0,0|2,0,0]=4 129 B10R0.46 [NH4]OC(=O)CC(O)C(=O)O[NH4] S520101 [0,2,0,0,0,0|1,0,1]=4 130 B10R0.56 COC(=O)[C@@H](O)[C@H](O)C(=O)O PH008037 [0,2,0,0,0,0|2,0,0]=4 131 B10R0.56 COC(=O)[C@H](O)[C@@H](O)C(=O)O PH008150 [0,2,0,0,0,0|2,0,0]=4 132 B10R0.26 CCOC(=O)CC(N)C(=O)O S108782 [0,2,0,0,0,0|1,0,0]=3 133 B10R0.26 CCOC(=O)CC(N)C(=O)O S334383 [0,2,0,0,0,0|1,0,0]=3 134 B10R0.26 CNCC(=O)NC(C)C(=O)O S777439 [0,2,0,0,0,0|1,0,0]=3 135 B10R0.53 CCC(NC(=O)CCl)C(=O)O R288136 [0,2,0,0,0,0|2,0,0]=4 136 B10R0.53 NCC(=O)NC(CO)C(=O)O S350265 [0,2,0,0,0,0|1,0,0]=3 137 B10R0.53 O=C(CCl)NC(CO)C(=O)O S343994 [0,2,0,0,0,0|2,0,0]=4 138 B10R0.78 C/C=C/CC(=O)NCC(=O)O R170143 [0,2,0,0,0,0|2,0,0]=4 139 B10R0.96 C/C(=N\C(=O)N)/CCC(=O)O R257737 [0,2,0,0,0,0|1,0,1]=4 140 B10R0.96 CC(C)CC(=O)NCC(=O)O CDS000049 [0,2,0,0,0,0|2,0,0]=4 141 B10R0.96 CC(C)NC(=O)CCC(=O)O R698733 [0,2,0,0,0,0|1,0,0]=3 142 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [1,0,0,1,0,0|1,0,1]=4 143 B8R1.3 CC1=NNC(=O)CC1 R750921 [1,0,0,1,0,0|2,0,0]=4 144 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [1,0,0,1,0,0|1,0,1]=4 145 B8R1.3 O=C1CCC(CC1)O T292184 [1,0,0,1,0,0|1,0,1]=4 146 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [1,0,0,1,0,0|0,0,2]=4 147 B8R1.50 CC1C(=O)COC1=O S839418 [1,0,0,1,0,0|2,0,0]=4 148 B8R1.7 NC(=O)C1CCCN1 CDS008010 [1,0,0,1,0,0|1,0,1]=4 149 B8R1.7 O=C(O)C1C=CCO1 CDS025234 [1,0,0,1,0,0|1,0,1]=4 150 B8R1.7 O=C(O)C1CCNC1 CDS007406 [1,0,0,1,0,0|2,0,0]=4 151 B8R1.7 O=C(O)[C@@H]1CSCN1 PH000111 [1,0,0,1,0,0|1,0,0]=3 152 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [1,0,0,1,0,0|1,0,1]=4 153 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [1,0,0,1,0,0|1,0,1]=4 154 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [1,0,0,1,0,0|0,0,2]=4 155 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [1,0,0,1,0,0|0,0,0]=2 156 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [1,0,0,1,0,0|1,0,1]=4 157 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [1,0,0,1,0,0|1,0,1]=4 158 B10R1.13 O=C1CCC(=NN1)C(=O)O PH011086 [0,0,0,1,0,1|1,0,1]=4 159 B10R1.79 O=C1COCC(=O)O[Ca]O1 S986437 [0,0,0,1,0,1|2,0,0]=4 160 B10R1.194 CC1C(=O)CCC1C(=O)O PH018686 [0,0,0,1,0,1|1,0,0]=3 161 B10R1.408 COC(=O)[C@@H]1C[C@@H]1C(=O)O PH009688 [0,0,0,1,0,1|2,0,0]=4 162 B10R1.58 CN1CC(CC1=O)C(=O)O PH009903 [0,1,0,1,0,0|2,0,0]=4 163 B10R1.211 O=C(O)CNC(=O)C1CC1 CDS013336 [0,1,0,1,0,0|2,0,0]=4 164 B10R1.332 CN1CCC(=O)CCC1=O PH018619 [0,1,0,1,0,0|2,0,0]=4 165 B10R1.64 CC(=O)CC1CCCC1=O L166758 [0,1,0,1,0,0|2,0,0]=4 166 B10R1.64 O=C(O)CN1CCCC1=O PH009795 [0,1,0,1,0,0|2,0,0]=4 167 B10R1.64 O=C(O)CN1CCOC1=O CBR00228 [0,1,0,1,0,0|2,0,0]=4 168 B10R1.71 O=C1CCCCC(=O)CC1 S879320 [0,1,0,1,0,0|2,0,0]=4 169 B10R1.113 CN1CCNC(C1)C(=O)O CBR02466 [0,1,0,1,0,0|2,0,0]=4 170 B10R1.113 O=C(O)C1CNCC(C1)O CDS021813 [0,1,0,1,0,0|0,0,2]=4 171 B10R1.113 O=C1CCCC(N1)C(=O)O CDS003761 [0,1,0,1,0,0|2,0,0]=4 172 B10R1.59 C[C@H]1OC(=O)N[C@@H]1C(=O)O PH017276 [0,1,0,1,0,0|2,0,0]=4 173 B10R1.140 CCOC(=O)C1CC(=O)C1 T160598 [0,1,0,1,0,0|2,0,0]=4 174 B6R0.2 CC(=N)CC(=O)C S366234 [1,0,0,0,1,0|2,0,0]=4 175 B6R0.2 CC(=O)SC(=O)C R425621 [1,0,0,0,1,0|2,0,0]=4 176 B6R0.2 CC(=S)CC(=O)N S704164 [1,0,0,0,1,0|1,1,0]=4 177 B6R0.2 CC(Cl)CC(=O)O S419621 [1,0,0,0,1,0|1,0,1]=4 178 B6R0.2 NC(=O)CC(=O)O S937436 [1,0,0,0,1,0|0,0,0]=2 179 B6R0.3 CC(CN)C(=O)O CDS014136 [0,0,0,0,2,0|1,0,1]=4 180 B6R0.3 NCC(N)C(=O)O R278769 [0,0,0,0,2,0|1,0,1]=4 181 B6R0.3 O=C(O)C(=O)O[Cs] S366196 [0,0,0,0,2,0|2,0,0]=4