0 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,0,0,0,0,0|4,0,0]=4 1 B6R0.3 CC(=O)/C(=C/Cl)/Cl PH011277 [0,0,0,0,0,0|4,0,0]=4 2 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [0,0,0,0,0,0|4,0,0]=4 3 B6R0.3 CC(C)C(=O)NN CDS003555 [0,0,0,0,0,0|2,0,2]=4 4 B6R0.3 CC(O)C(=O)NN PH018680 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.3 CN(C)C(=O)CBr CDS023710 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.3 CN(C)C(=O)CO CDS023758 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [0,0,0,0,0,0|2,0,1]=3 8 B6R0.3 COC(=O)C(C)N S378909 [0,0,0,0,0,0|1,0,1]=2 9 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,0,0,0,0,0|3,0,1]=4 10 B6R0.3 O=C(O)C(=O)O[Cs] S366196 [0,0,0,0,0,0|3,0,0]=3 11 B5R0.1 C=C(C)CSC S866024 [1,0,0,0,0,0|0,1,1]=3 12 B5R0.1 CC(=O)/C=C\N S312274 [1,0,0,0,0,0|3,0,0]=4 13 B5R0.1 CNCC(=O)C CBR02406 [1,0,0,0,0,0|2,0,1]=4 14 B5R0.1 COCC(=N)N CBR01671 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.1 COCC(=O)N S371874 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.1 COC[C@@H](C)N CDS023796 [1,0,0,0,0,0|1,0,2]=4 17 B5R0.1 COC[C@H](C)N CDS001149 [1,0,0,0,0,0|1,0,2]=4 18 B5R0.1 CONC(=O)N S802999 [1,0,0,0,0,0|3,0,0]=4 19 B5R0.3 CCC(=O)CO R277614 [1,0,0,0,0,0|2,0,1]=4 20 B5R0.3 CNC(=O)CCl OTV000964 [1,0,0,0,0,0|2,0,1]=4 21 B5R0.3 CNC(=O)NN CDS019843 [1,0,0,0,0,0|3,0,0]=4 22 B5R0.5 C=C(C)C(=O)C CDS000556 [1,0,0,0,0,0|0,0,0]=1 23 B5R0.5 C=C(C)C(=O)[O-] S457930 [1,0,0,0,0,0|0,0,1]=2 24 B5R0.5 C=C(C)C(=O)[O-] S460389 [1,0,0,0,0,0|0,0,1]=2 25 B5R0.5 C=C(C)C(=O)[O-] S461806 [1,0,0,0,0,0|0,0,1]=2 26 B5R0.5 C=C(C)C(C)O T277479 [1,0,0,0,0,0|0,0,2]=3 27 B5R0.5 CC(=O)C(C)F CDS002853 [1,0,0,0,0,0|1,0,1]=3 28 B5R0.5 CC(=S)N(C)C S622877 [1,0,0,0,0,0|1,1,1]=4 29 B5R0.5 CC(O)C(=O)[O-] S933260 [1,0,0,0,0,0|1,0,2]=4 30 B5R0.5 O=C(O)C(=O)O S647829 [1,0,0,0,0,0|2,0,0]=3 31 B7R0.5 CCCC(=C(C)C)C R289469 [0,1,0,0,0,0|2,0,1]=4 32 B7R0.5 CCOC(=O)C(Br)Br PH011431 [0,1,0,0,0,0|2,0,1]=4 33 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,1,0,0,0,0|1,0,1]=3 34 B7R0.5 CCOC(=O)N(C)C PH001938 [0,1,0,0,0,0|1,0,1]=3 35 B7R0.5 CCOC(=O)N(C)N PH007944 [0,1,0,0,0,0|2,0,0]=3 36 B7R0.5 CN(C)C(=O)CCN CBR00920 [0,1,0,0,0,0|2,0,1]=4 37 B7R0.5 CNCC(=O)N(C)C CDS007544 [0,1,0,0,0,0|2,0,1]=4 38 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [0,1,0,0,0,0|3,0,0]=4 39 B7R0.5 COCC(=O)C(C)C CDS024045 [0,1,0,0,0,0|0,0,2]=3 40 B7R0.5 CSCC(=O)N(C)C PH007257 [0,1,0,0,0,0|1,1,1]=4 41 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [0,1,0,0,0,0|0,0,0]=1 42 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,1,0,0,0,0|2,0,1]=4 43 B7R0.10 CNC(=S)C(=S)NC S346977 [0,1,0,0,0,0|2,1,0]=4 44 B7R0.10 CNC(C)C(=O)OC CBR01417 [0,1,0,0,0,0|0,0,2]=3 45 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [0,1,0,0,0,0|0,0,2]=3 46 B7R0.10 COC(=O)C(=O)NN PH011621 [0,1,0,0,0,0|2,0,0]=3 47 B7R0.10 COC(=O)[C@H](N)CS PH013124 [0,1,0,0,0,0|1,0,1]=3 48 B7R0.15 C=C(C)C(CC)CC R289272 [0,1,0,0,0,0|2,0,1]=4 49 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,1,0,0,0,0|2,0,1]=4 50 B7R0.16 CC(N)C(=O)N(C)C CBR01336 [0,1,0,0,0,0|2,0,1]=4 51 B7R0.16 CC(O)C(=O)N(C)C CDS021721 [0,1,0,0,0,0|2,0,1]=4 52 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [0,1,0,0,0,0|3,0,0]=4 53 B7R1.4 CC1=C(C=NO1)I CDS015521 [0,0,0,1,0,0|3,0,0]=4 54 B7R1.4 CC1=C(CCC1)Br T256854 [0,0,0,1,0,0|2,0,1]=4 55 B7R1.4 CC1=CCCC1O T295310 [0,0,0,1,0,0|1,0,2]=4 56 B7R1.4 CN1CCNC1=O CDS006142 [0,0,0,1,0,0|2,0,1]=4 57 B7R1.4 NC1CCOC1=O CDS012715 [0,0,0,1,0,0|1,0,1]=3 58 B7R1.4 NC1CCSC1=O S784036 [0,0,0,1,0,0|1,1,1]=4 59 B7R1.4 NN1CCOC1=O S462624 [0,0,0,1,0,0|2,0,0]=3 60 B7R1.4 N[C@H]1CCNC1=O CDS010107 [0,0,0,1,0,0|2,0,1]=4 61 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,0,0,1,0,0|2,0,1]=4 62 B7R1.22 CCC(=O)C1CC1 CDS023679 [0,0,0,1,0,0|1,0,2]=4 63 B7R1.22 CNC(=O)C1CC1 S261831 [0,0,0,1,0,0|1,0,2]=4 64 B7R1.22 COC(=O)N1CC1 T175501 [0,0,0,1,0,0|1,0,1]=3 65 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,0,0,0,0,1|1,0,2]=4 66 B7R0.2 CNC(=O)CC(=N)N CBR01542 [0,0,0,0,0,1|3,0,0]=4 67 B7R0.2 CNC(=O)NC(=O)C S411868 [0,0,0,0,0,1|2,0,0]=3 68 B7R0.2 COC(=O)/C=C(/C)\N S613886 [0,0,0,0,0,1|1,0,0]=2 69 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [0,0,0,0,0,1|1,0,0]=2 70 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,0,0,0,0,1|2,0,0]=3 71 B7R0.2 COC(=O)CC(C)Cl S559458 [0,0,0,0,0,1|1,0,1]=3 72 B7R0.2 COC(=O)NC(=O)N S876178 [0,0,0,0,0,1|2,0,0]=3 73 B7R0.2 COC(=O)NC(C)C PH006940 [0,0,0,0,0,1|0,0,2]=3 74 B7R0.2 CS/C(=N/C(=O)C)/N PH014070 [0,0,0,0,0,1|2,1,0]=4 75 B4R0.1 C(=O)C(=O)[O-] S573140 [2,0,0,0,0,0|1,0,1]=4 76 B4R0.1 C=C(C)CN CDS003053 [2,0,0,0,0,0|1,0,1]=4 77 B4R0.1 CC(=O)CN CDS020585 [2,0,0,0,0,0|1,0,1]=4 78 B4R0.1 CCC(=O)[O-] CDS000543 [2,0,0,0,0,0|0,0,2]=4 79 B4R0.1 CNC(=O)Cl CDS009330 [2,0,0,0,0,0|2,0,0]=4 80 B4R0.1 CSC(=O)C CDS001513 [2,0,0,0,0,0|0,1,0]=3 81 B4R0.1 O=C(O)CS CDS000504 [2,0,0,0,0,0|1,0,1]=4 82 B6R0.1 CC/C=C(\C)/CC R289574 [1,1,0,0,0,0|1,0,1]=4 83 B6R0.1 CC/C=C(\C)/CC R289582 [1,1,0,0,0,0|1,0,1]=4 84 B6R0.1 CC/C=C(\C)/CO S888702 [1,1,0,0,0,0|1,0,1]=4 85 B6R0.1 CCC(=O)COC CDS024044 [1,1,0,0,0,0|1,0,1]=4 86 B6R0.2 C=C(C)CC(C)C R289256 [1,1,0,0,0,0|1,0,1]=4 87 B6R0.2 CC(=CC(C)C)C R289302 [1,1,0,0,0,0|1,0,1]=4 88 B6R0.2 CC(=CN(C)C)C S365297 [1,1,0,0,0,0|1,0,1]=4 89 B6R0.4 C=COCC(=C)C T284386 [1,1,0,0,0,0|0,0,2]=4 90 B6R0.4 CCCC=C(C)C S419117 [1,1,0,0,0,0|1,0,1]=4 91 B6R0.4 CO/N=C/C(=O)O CDS023875 [1,1,0,0,0,0|2,0,0]=4 92 B6R0.8 COP(=O)(O)OC CDS014665 [1,1,0,0,0,0|2,0,0]=4 93 B6R0.7 CC(=O)C(C)(C)Br CDS022332 [1,1,0,0,0,0|0,0,2]=4 94 B6R0.7 CC(=O)C(C)(C)Cl S304212 [1,1,0,0,0,0|0,0,2]=4 95 B8R0.2 COC(=O)C(=O)C(C)Br SYX00008 [0,1,0,0,0,1|1,0,1]=4 96 B8R0.2 COC(=O)C(N)C(C)O S765430 [0,1,0,0,0,1|1,0,1]=4 97 B8R0.2 COC(=O)C(O)C(C)C CDS021214 [0,1,0,0,0,1|0,0,2]=4 98 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,1,0,0,0,1|2,0,0]=4 99 B8R0.5 CCOC(=O)CC(=O)C S813079 [0,1,0,0,0,1|1,0,0]=3 100 B8R0.5 CCOC(=O)NC(=O)C S357308 [0,1,0,0,0,1|1,0,0]=3 101 B8R0.5 CCOC(=O)NC(C)C PH000346 [0,1,0,0,0,1|0,0,2]=4 102 B8R0.19 CN/C(=C\C(=O)OC)/C CVT00049 [0,1,0,0,0,1|0,0,1]=3 103 B8R0.19 COC(=O)/C=C(\C)/OC SYX00052 [0,1,0,0,0,1|0,0,1]=3 104 B8R0.19 COC(=O)NC(=O)CCl PH010166 [0,1,0,0,0,1|1,0,0]=3 105 B8R0.23 CC(=O)CC(=O)C(C)C CBR01575 [0,1,0,0,0,1|2,0,0]=4 106 B8R0.3 C(=C(\C)/C(=O)OC)\CCl T297852 [0,2,0,0,0,0|0,0,0]=2 107 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [0,2,0,0,0,0|1,0,1]=4 108 B8R0.3 CCOC(=O)/C(=N/O)/C S942979 [0,2,0,0,0,0|1,0,0]=3 109 B8R0.3 CCOC(=O)C(Cl)CC S918407 [0,2,0,0,0,0|1,0,1]=4 110 B8R0.3 CCOC(=O)C(F)CC S431370 [0,2,0,0,0,0|1,0,1]=4 111 B8R0.3 CCOC(=O)[C@H](N)CO PH015186 [0,2,0,0,0,0|1,0,1]=4 112 B8R0.3 COC(=O)[C@H](C)N=C=S PH015177 [0,2,0,0,0,0|0,0,2]=4 113 B8R0.8 COCCC(=O)C(C)C CDS024032 [0,2,0,0,0,0|0,0,2]=4 114 B8R0.13 COC(=O)C(C)(Br)CBr S881287 [0,2,0,0,0,0|0,0,2]=4 115 B8R0.20 C(=C(\CBr)/C(=O)OC)\C T262250 [0,2,0,0,0,0|0,0,0]=2 116 B8R0.20 CCC(CC)C(=O)OC S240257 [0,2,0,0,0,0|0,0,2]=4 117 B8R0.20 CCC(NC)C(=O)OC CBR01434 [0,2,0,0,0,0|0,0,2]=4 118 B8R0.20 COC(=O)/C(=N/O)/C#N S545007 [0,2,0,0,0,0|1,0,1]=4 119 B8R0.20 [C-]#[N+]C(CC)C(=O)OC PH015976 [0,2,0,0,0,0|0,0,2]=4 120 B6R1.2 CC1=COC=C1 CDS019631 [1,0,0,1,0,0|0,0,1]=3 121 B6R1.4 CC1CCC1=O CDS021461 [1,0,0,1,0,0|1,0,1]=4 122 B6R1.4 O=C1CCC1=O S869309 [1,0,0,1,0,0|2,0,0]=4 123 B8R1.1 COC1=NC(=CS1)Br SYX00375 [0,0,0,1,0,1|1,1,0]=4 124 B8R1.1 COC1=NC=C(S1)Br SYX00323 [0,0,0,1,0,1|2,0,0]=4 125 B8R1.4 CC1=CC(=O)NC=C1 T162655 [0,0,0,1,0,1|1,0,1]=4 126 B8R1.4 CC1=CC=CC(=O)N1 S766364 [0,0,0,1,0,1|1,0,1]=4 127 B8R1.4 CC1=CC=NC(=O)C1 S681601 [0,0,0,1,0,1|1,0,1]=4 128 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,0,0,1,0,1|1,0,0]=3 129 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,0,0,1,0,1|2,0,0]=4 130 B8R1.18 CC1=CC(=O)C(O1)C CDS000654 [0,0,0,1,0,1|2,0,0]=4 131 B8R1.18 CC1=CC(=O)NC1=O PH010527 [0,0,0,1,0,1|2,0,0]=4 132 B8R1.51 CC1(COC(=O)N1)C CBR01583 [0,0,0,1,0,1|0,0,2]=4 133 B8R1.83 COC(=O)C1CC1C EME00059 [0,0,0,1,0,1|0,0,2]=4 134 B8R1.5 N1CCNC(=O)C1=O S15025 [0,1,0,1,0,0|2,0,0]=4 135 B8R1.11 CC1=C(C=CO1)CN CDS019848 [0,1,0,1,0,0|1,0,1]=4 136 B8R1.11 CC1=C(OC=C1)C=O CDS023087 [0,1,0,1,0,0|0,0,1]=3 137 B8R1.11 O=CC1=C(C=CO1)Br CDS004540 [0,1,0,1,0,0|1,0,1]=4 138 B8R1.38 COC(=O)C1CCC1 S851957 [0,1,0,1,0,0|0,0,2]=4 139 B8R1.38 COC(=O)C1CNC1 CDS005119 [0,1,0,1,0,0|0,0,2]=4 140 B8R1.39 COC(=O)C1(CC1)N CDS020064 [0,1,0,1,0,0|0,0,2]=4 141 B8R1.50 CC1=C(C(=NO1)N)C SYX00035 [0,1,0,1,0,0|2,0,0]=4 142 B8R1.50 CC1=NOC(=O)C1C PH007712 [0,1,0,1,0,0|1,0,1]=4 143 B8R1.50 CC1C(=O)COC1=O S839418 [0,1,0,1,0,0|0,0,1]=3 144 B8R0.9 BC(=O)NCC(=O)OC R277398 [0,0,0,0,0,2|2,0,0]=4 145 B8R0.9 C=C(C)CNC(=O)CCl PH008781 [0,0,0,0,0,2|2,0,0]=4 146 B8R0.9 C=C(C)CNC(=S)NC R750247 [0,0,0,0,0,2|1,1,0]=4 147 B8R0.9 CCC(=O)COC(=O)C S362409 [0,0,0,0,0,2|2,0,0]=4 148 B8R0.9 CNC(=O)CNC(=O)C S782807 [0,0,0,0,0,2|2,0,0]=4 149 B8R0.9 COC(=O)CNC(=O)C S785687 [0,0,0,0,0,2|1,0,0]=3 150 B8R0.9 COC(=O)NCC(=O)O CDS020780 [0,0,0,0,0,2|2,0,0]=4