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 CC(=NNC(=O)N)C S449784 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,0,0,0,0,0|0,0,0]=0 3 B7R0.6 CC(C)/C=C/C(C)C R289566 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.6 CC(C)CCC(=N)N CBR00806 [0,0,0,0,0,0|2,0,2]=4 5 B7R0.6 CC(C)CCC(=N)N PH014985 [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|1,0,2]=3 7 B7R0.6 CC(C)COC(=O)N S362840 [0,0,0,0,0,0|2,0,1]=3 8 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,0,0,0,0,0|1,0,1]=2 9 B7R0.6 CC(O)/C=C/C(C)O S450693 [0,0,0,0,0,0|2,0,1]=3 10 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,0,0,0,0,0|1,0,2]=3 11 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,0,0,0,0,0|1,0,2]=3 12 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,0,0,0,0,0|1,0,2]=3 13 B6R0.4 C#C/C=C/C(C)C T269360 [1,0,0,0,0,0|1,0,1]=3 14 B6R0.4 C=CCCC(C)C R289442 [1,0,0,0,0,0|1,0,2]=4 15 B6R0.4 C=CCNC(C)C CBR02371 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.4 CC/C=C/C(=O)Cl PH009861 [1,0,0,0,0,0|1,0,0]=2 17 B6R0.4 CCC#CC(=O)C CDS000006 [1,0,0,0,0,0|1,0,2]=4 18 B6R0.4 CCCC=C(C)C S419117 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.4 CCCSC(=O)C CDS000298 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.4 CCNCC(=O)N S877379 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.4 CCNCC(=O)N S986194 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.4 CCSCC(=O)C S614262 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.4 CNCCC(=O)O CDS013939 [1,0,0,0,0,0|1,0,2]=4 24 B6R0.4 CO/N=C/C(=O)O CDS023875 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.4 O=C(O)CCCS CDS004545 [1,0,0,0,0,0|1,0,2]=4 26 B8R0.9 C(=C\C(=O)NC)\C(=O)O R436445 [0,1,0,0,0,0|1,0,1]=3 27 B8R0.9 C(=C\C(=O)NC)\C(=O)O S626813 [0,1,0,0,0,0|1,0,1]=3 28 B8R0.9 CC(=O)SCC(C)CCl S344397 [0,1,0,0,0,0|2,0,1]=4 29 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [0,1,0,0,0,0|2,0,1]=4 30 B8R0.23 C(=C(/Br)\C(=O)O)\C(=O)O S455768 [0,1,0,0,0,0|2,0,1]=4 31 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [0,1,0,0,0,0|0,0,0]=1 32 B8R0.23 CC(=O)/C(=C/C(=O)O)/C S548960 [0,1,0,0,0,0|1,0,1]=3 33 B8R0.23 CC(=O)CC(=O)C(C)C CBR01575 [0,1,0,0,0,0|1,0,1]=3 34 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,1,0,0,0,0|1,0,2]=4 35 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,1,0,0,0,0|0,0,2]=3 36 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,1,0,0,0,0|1,0,2]=4 37 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,1,0,0,0,0|1,0,1]=3 38 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,1,0,0,0,0|1,0,1]=3 39 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,1,0,0,0,0|0,0,2]=3 40 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,1,0,0,0,0|0,0,2]=3 41 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,1,0,0,0,0|1,0,2]=4 42 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,1,0,0,0,0|1,0,2]=4 43 B8R0.23 CN(C)C(=O)CC(=O)O CDS022231 [0,1,0,0,0,0|1,0,1]=3 44 B8R0.23 O=C(O)/C=C(\Cl)/C(=O)O S864625 [0,1,0,0,0,0|2,0,1]=4 45 B8R0.29 CC(C)(C)/C=C/B(O)O CDS021638 [0,1,0,0,0,0|1,0,1]=3 46 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [0,1,0,0,0,0|0,0,2]=3 47 B8R0.29 CC(C)(C)OCC(=O)O CDS002729 [0,1,0,0,0,0|1,0,1]=3 48 B8R0.29 CC(C)(N)CCC(=O)O T160458 [0,1,0,0,0,0|0,0,2]=3 49 B8R0.29 CC(C)(O)C#CC(=O)O CBR01106 [0,1,0,0,0,0|0,0,2]=3 50 B8R0.29 CC(C)CCS(=O)(=O)O PH016300 [0,1,0,0,0,0|1,0,2]=4 51 B8R1.3 CC1=CNC(=O)C=C1 T162647 [0,0,0,1,0,0|1,0,2]=4 52 B8R1.3 CC1=NNC(=O)C=C1 CDS000691 [0,0,0,1,0,0|2,0,1]=4 53 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [0,0,0,1,0,0|1,0,2]=4 54 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [0,0,0,1,0,0|1,0,2]=4 55 B8R1.35 O=C(O)/C=C\C1CC1 PH008009 [0,0,0,1,0,0|0,0,0]=1 56 B8R1.51 CC1(C=CC(=C1)Br)C T258652 [0,0,0,1,0,0|2,0,0]=3 57 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [0,0,0,1,0,0|0,0,2]=3 58 B8R1.51 CC1(CNC(=O)O1)C T283703 [0,0,0,1,0,0|1,0,1]=3 59 B8R1.51 CC1(COC(=O)N1)C CBR01583 [0,0,0,1,0,0|2,0,1]=4 60 B8R1.51 NC1C=CS(=O)(=O)C1 CBR00934 [0,0,0,1,0,0|2,0,1]=4 61 B8R1.51 O=S1(=O)C=CC(C1)Cl CBR01142 [0,0,0,1,0,0|2,0,1]=4 62 B8R1.69 CC1(C=CS1(=O)=O)C T283665 [0,0,0,1,0,0|1,0,1]=3 63 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [0,0,0,1,0,0|0,0,2]=3 64 B6R0.2 C=C(C)CC(C)C R289256 [0,0,0,0,1,0|2,0,1]=4 65 B6R0.2 CC(=CB(O)O)C CDS007838 [0,0,0,0,1,0|1,0,2]=4 66 B6R0.2 CC(=CC(C)C)C R289302 [0,0,0,0,1,0|2,0,0]=3 67 B6R0.2 CC(=CN(C)C)C S365297 [0,0,0,0,1,0|3,0,0]=4 68 B6R0.2 CC(=O)NC(C)C S378992 [0,0,0,0,1,0|2,0,0]=3 69 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,0,0,0,1,0|0,0,2]=3 70 B6R0.2 CC(C)OC(=S)N PH008713 [0,0,0,0,1,0|2,1,0]=4 71 B6R0.2 CC(Cl)CC(=O)O S419621 [0,0,0,0,1,0|1,0,1]=3 72 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,0,0,0,1,0|2,0,1]=4 73 B6R0.2 O=C(O)C=C(Cl)Cl T295175 [0,0,0,0,1,0|2,0,1]=4 74 B8R0.28 CC(=O)/C=C/C=C(C)C CDS001465 [0,0,0,0,0,1|1,0,1]=3 75 B8R0.28 CC(=O)CCCC(C)C CDS000306 [0,0,0,0,0,1|1,0,2]=4 76 B8R0.28 CC(=O)CSCC(C)C EME00074 [0,0,0,0,0,1|1,0,2]=4 77 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,0,0,0,0,1|0,0,2]=3 78 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,0,0,0,0,1|0,0,2]=3 79 B8R0.28 CC(C)NCCC(=O)N CDS021106 [0,0,0,0,0,1|1,0,2]=4 80 B8R0.28 N=C(N)S/C=C\C(=O)O PH006862 [0,0,0,0,0,1|2,0,1]=4 81 B5R0.1 C(=O)CC(C)O CDS019977 [2,0,0,0,0,0|1,0,1]=4 82 B5R0.1 C(=O)NC(C)C S378380 [2,0,0,0,0,0|1,0,0]=3 83 B5R0.1 CC(=O)/C=C\N S312274 [2,0,0,0,0,0|2,0,0]=4 84 B5R0.1 CC(C)C=NO S388378 [2,0,0,0,0,0|1,0,0]=3 85 B5R0.1 O=C(O)/C=C/Cl R426903 [2,0,0,0,0,0|1,0,0]=3 86 B5R0.1 O=C(O)/C=C\I PH010791 [2,0,0,0,0,0|1,0,0]=3 87 B5R0.1 O=C([O-])/C=C\Cl T234753 [2,0,0,0,0,0|1,0,1]=4 88 B5R0.2 CCC/C=N/O S429139 [2,0,0,0,0,0|1,0,1]=4 89 B5R0.2 OC/C=C/CO PH000110 [2,0,0,0,0,0|1,0,1]=4 90 B7R0.2 C=C(CO)CC(C)C T296279 [1,1,0,0,0,0|0,0,2]=4 91 B7R0.2 CCC(N)CC(=O)O CDS006113 [1,1,0,0,0,0|0,0,2]=4 92 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [1,1,0,0,0,0|0,0,2]=4 93 B7R0.2 COC(=O)CC(=O)O CDS001491 [1,1,0,0,0,0|1,0,1]=4 94 B7R0.3 C=C/C=C/C(C)C=C S418986 [1,1,0,0,0,0|1,0,1]=4 95 B7R0.3 CCC#CC(=O)OC T242845 [1,1,0,0,0,0|0,0,2]=4 96 B7R0.3 CCOCC(=O)OC EME00071 [1,1,0,0,0,0|1,0,1]=4 97 B7R0.4 C/C=C/C=C\C(C)O T211419 [1,1,0,0,0,0|2,0,0]=4 98 B7R0.4 CC/C=C/CC(C)C R289604 [1,1,0,0,0,0|1,0,1]=4 99 B7R0.4 CCC/C=C/C(=O)C CDS001219 [1,1,0,0,0,0|1,0,0]=3 100 B7R0.4 CCC/C=C/C(=O)N PH008310 [1,1,0,0,0,0|1,0,0]=3 101 B7R0.4 CCC/C=C/C(C)C R289590 [1,1,0,0,0,0|1,0,1]=4 102 B7R0.4 CCC/C=C/C(C)C S369713 [1,1,0,0,0,0|1,0,1]=4 103 B7R0.4 CCO/C=C/C(=O)O CDS016341 [1,1,0,0,0,0|0,0,0]=2 104 B7R0.4 CCOCCC(=O)O S448745 [1,1,0,0,0,0|0,0,2]=4 105 B7R0.4 CNCCCC(=O)O PH006886 [1,1,0,0,0,0|0,0,2]=4 106 B7R0.4 COCCCC(=O)O CDS021485 [1,1,0,0,0,0|0,0,2]=4 107 B7R0.4 CSCCCC(=O)O OTV000795 [1,1,0,0,0,0|0,0,2]=4 108 B7R0.4 N#CS/C=C\C(=O)O PH008397 [1,1,0,0,0,0|1,0,1]=4 109 B7R0.4 NCCNCC(=O)O CDS000144 [1,1,0,0,0,0|1,0,1]=4 110 B7R0.4 NCCOCC(=O)O T160229 [1,1,0,0,0,0|1,0,1]=4 111 B7R0.5 C/C(=C\C#N)/C(C)C PH010111 [1,1,0,0,0,0|1,0,1]=4 112 B7R0.5 CC/C=C(\C)/C(C)C R289558 [1,1,0,0,0,0|1,0,1]=4 113 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,1,0,0,0,0|1,0,1]=4 114 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,1,0,0,0,0|1,0,1]=4 115 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [1,1,0,0,0,0|1,0,0]=3 116 B7R0.8 C(=C/[Si](C)(C)C)\CO T278297 [1,1,0,0,0,0|0,1,1]=4 117 B7R0.8 C(=C\[Si](C)(C)C)\CO T220086 [1,1,0,0,0,0|0,1,1]=4 118 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,1,0,0,1,0|1,0,1]=4 119 B7R0.9 CC(C)NS(=O)(=O)O PH009579 [0,1,0,0,1,0|2,0,0]=4 120 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,1,0,0,1,0|1,0,1]=4 121 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,1,0,0,1,0|1,0,1]=4 122 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [0,1,0,0,1,0|1,0,0]=3 123 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,1,0,0,1,0|1,0,1]=4 124 B9R0.7 CC(=C/C=C(\C)/C(=O)N)C S880884 [0,1,0,0,0,1|1,0,1]=4 125 B9R0.7 CC(=O)C(=O)OCC(C)C PH008589 [0,1,0,0,0,1|1,0,1]=4 126 B9R0.7 CC(Br)C(=O)NCC(=O)O S342742 [0,1,0,0,0,1|1,0,1]=4 127 B9R0.7 CC(Br)C(Br)/C=C/C(=O)O S860026 [0,1,0,0,0,1|1,0,0]=3 128 B9R0.7 CC(C)C(=O)NCC(=O)O CDS012058 [0,1,0,0,0,1|0,0,1]=3 129 B9R0.7 CN(C)C(=O)CCC(=O)O PH010983 [0,1,0,0,0,1|1,0,1]=4 130 B9R0.7 CN(C)C(=S)SCC(=O)O S391972 [0,1,0,0,0,1|1,0,1]=4 131 B9R0.53 C/C(=C/C(=O)OC(C)C)/N R276480 [0,1,0,0,0,1|2,0,0]=4 132 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [0,1,0,0,0,1|0,0,2]=4 133 B9R0.56 CC(C)(C)SCCC(=O)O PH010949 [0,1,0,0,0,1|0,0,2]=4 134 B9R0.21 COC(=O)C#CC(C)(C)C T330116 [0,2,0,0,0,0|0,0,2]=4 135 B9R0.21 COC(=O)CSC(C)(C)C EME00019 [0,2,0,0,0,0|1,0,1]=4 136 B9R0.23 COC(=O)[C@@H](N)CC(C)C PH010827 [0,2,0,0,0,0|0,0,2]=4 137 B9R0.24 CCC(C)C#CC(=O)OC T330019 [0,2,0,0,0,0|0,0,2]=4 138 B9R0.42 COC(=O)/C=C(\N)/C(C)C PH001575 [0,2,0,0,0,0|0,0,0]=2 139 B9R0.43 CCC(C=CC(=O)C)CC S361704 [0,2,0,0,0,0|1,0,0]=3 140 B9R0.48 C(=C\C(=O)NCC)\C(=O)O S441392 [0,2,0,0,0,0|1,0,1]=4 141 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [0,2,0,0,0,0|0,0,2]=4 142 B9R0.10 C(=C(\C)/[Sn](C)(C)C)\C(=O)O T243582 [0,2,0,0,0,0|1,0,0]=3 143 B9R0.10 C/C(=C/C(=O)O)/[Sn](C)(C)C T288241 [0,2,0,0,0,0|1,0,0]=3 144 B9R0.10 C/C(=C\C(=O)O)/C(F)(F)F CDS001546 [0,2,0,0,0,0|2,0,0]=4 145 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O CDS005404 [0,2,0,0,0,0|0,0,2]=4 146 B9R0.10 O=C(O)C=C(Cl)C(Cl)(Cl)Cl S894451 [0,2,0,0,0,0|2,0,0]=4 147 B9R0.11 CC(C)CC(C)(N)C(=O)O PH011195 [0,2,0,0,0,0|0,0,2]=4 148 B9R0.57 CC(C)(C)NC(=O)C(=O)O CBR00207 [0,2,0,0,0,0|1,0,0]=3 149 B9R0.57 CC(CC(C)(C)N)C(=O)O T160466 [0,2,0,0,0,0|0,0,2]=4 150 B7R1.2 CC1COC(=O)C1 PH007953 [1,0,0,1,0,0|1,0,1]=4 151 B7R1.2 CC1OC(=O)CS1 PH007278 [1,0,0,1,0,0|1,0,1]=4 152 B7R1.2 O=C1C=CC(=O)O1 S453374 [1,0,0,1,0,0|1,0,1]=4 153 B7R1.2 OC1C=CC(C1)O S779164 [1,0,0,1,0,0|1,0,1]=4 154 B7R1.3 O=C1COCCO1 PH009771 [1,0,0,1,0,0|1,0,1]=4 155 B7R1.3 O=C1NCCCO1 CBR00063 [1,0,0,1,0,0|1,0,1]=4 156 B7R1.3 O=C1OCCCO1 S939668 [1,0,0,1,0,0|1,0,1]=4 157 B7R1.14 O=S1(=O)C=CCC1 SYX00239 [1,0,0,1,0,0|1,0,1]=4 158 B7R1.17 CC1C=CS1(=O)=O T173029 [1,0,0,1,0,0|1,0,1]=4 159 B7R1.18 O=C(O)C1CCN1 CDS008419 [1,0,0,1,0,0|1,0,1]=4 160 B7R1.20 O=C(O)CC1CC1 CDS000888 [1,0,0,1,0,0|0,0,2]=4 161 B9R1.35 CC(C)C1=CSC(=N1)N T322725 [0,0,0,1,0,1|2,0,0]=4 162 B9R1.35 CC(C)C1=NN=C(O1)N CBR01453 [0,0,0,1,0,1|2,0,0]=4 163 B9R1.35 CC1=CC(=CS1)C(=O)O SYX00379 [0,0,0,1,0,1|0,0,2]=4 164 B9R1.35 CC1=CNC(=N1)C(=O)O CBR02470 [0,0,0,1,0,1|1,0,1]=4 165 B9R1.35 CC1=CSC(=N1)C(=O)O CDS022513 [0,0,0,1,0,1|1,0,1]=4 166 B9R1.35 CC1=NC=C(S1)C(=O)O ANV00256 [0,0,0,1,0,1|1,0,1]=4 167 B9R1.35 N[C@@H]1C=C[C@@H](C1)C(=O)O CDS007467 [0,0,0,1,0,1|1,0,0]=3 168 B9R1.85 O=C(O)/C=C/NC1CC1 L164003 [0,0,0,1,0,1|0,0,0]=2 169 B9R1.69 CC1CNC(=O)NC1=O S412295 [0,1,0,1,0,0|2,0,0]=4 170 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [0,1,0,1,0,0|0,0,2]=4 171 B9R1.125 C[C@]1(CCC(=O)O1)CO T272442 [0,1,0,1,0,0|0,0,2]=4 172 B9R1.133 COC1C=CC(C1)(C)C T243264 [0,1,0,1,0,0|1,0,1]=4 173 B9R1.36 CC1(C=C(C(=O)C1)Br)C T227870 [0,1,0,1,0,0|1,0,0]=3 174 B9R1.38 CC1(OC(=S)NC1=O)C S630373 [0,1,0,1,0,0|1,1,0]=4 175 B9R1.38 N1C(=O)CC(C1=O)(C)C S950858 [0,1,0,1,0,0|2,0,0]=4 176 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [0,1,0,1,0,0|0,0,2]=4 177 B9R1.137 CC(=O)CC(=O)C1CC1 SYX00054 [0,1,0,1,0,0|1,0,1]=4 178 B9R2.21 O[C@@H]1C=C[C@H]2C[C@H]2C1 T187186 [0,0,0,2,0,0|1,0,1]=4 179 B5R0.5 CC(=O)C(C)F CDS002853 [0,0,0,0,2,0|2,0,0]=4 180 B5R0.5 CC(C)C(=N)N CDS015019 [0,0,0,0,2,0|2,0,0]=4 181 B5R0.5 CC(C)C(=S)N PH006913 [0,0,0,0,2,0|1,1,0]=4 182 B5R0.5 CC(O)C(=O)[O-] S933260 [0,0,0,0,2,0|1,0,1]=4