0 B6R0.3 C=C(CBr)C(=O)O 74879 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.3 C=C[C@H](C)C(=O)O T72590 [0,0,0,0,0,0|2,0,2]=4 2 B6R0.3 C=C[C@H](N)C(=O)O 33352 [0,0,0,0,0,0|2,0,2]=4 3 B6R0.3 C=C[C@H](N)C(=O)O 39549 [0,0,0,0,0,0|2,0,2]=4 4 B6R0.3 CC(C)C(=O)CCl D94573 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.3 CCN(C)C(C)=O F19909 [0,0,0,0,0,0|4,0,0]=4 6 B6R0.3 CC[C@H](C)C(=O)O 88659 [0,0,0,0,0,0|2,0,1]=3 7 B6R0.3 CC[C@H](N)C(N)=O I10243 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.3 CN(C)C(=O)CN FD21613 [0,0,0,0,0,0|4,0,0]=4 9 B6R0.3 C[C@@H](CN)C(=O)O F15101 [0,0,0,0,0,0|2,0,1]=3 10 B6R0.3 C[C@@H](CN)C(=O)O F15242 [0,0,0,0,0,0|2,0,1]=3 11 B6R0.3 C[C@@H](CO)C(=O)O FD6004 [0,0,0,0,0,0|1,0,1]=2 12 B6R0.3 C[C@H](C#N)C(=O)O C75969 [0,0,0,0,0,0|2,0,2]=4 13 B6R0.3 C[C@H](ON)C(=O)O AT14512 [0,0,0,0,0,0|3,0,1]=4 14 B6R0.3 C[C@H](ON)C(=O)O Y13476 [0,0,0,0,0,0|3,0,1]=4 15 B6R0.3 NC(=O)[C@@H](N)CO D75098 [0,0,0,0,0,0|2,0,1]=3 16 B6R0.3 NC[C@H](F)C(=O)O T73016 [0,0,0,0,0,0|2,0,1]=3 17 B6R0.3 NC[C@H](O)C(=O)O O10173 [0,0,0,0,0,0|1,0,2]=3 18 B6R0.3 N[C@@H](CCl)C(=O)O FD21124 [0,0,0,0,0,0|2,0,1]=3 19 B6R0.3 O=C(CBr)C(Br)Br F16018 [0,0,0,0,0,0|3,0,1]=4 20 B6R0.3 O=C(O)[C@@H](Br)CO A10085 [0,0,0,0,0,0|1,0,1]=2 21 B6R0.3 O=C(O)[C@@H](Br)CO AB19244 [0,0,0,0,0,0|1,0,1]=2 22 B6R0.3 O=C(O)[C@@H](O)CCl 84142 [0,0,0,0,0,0|1,0,2]=3 23 B5R0.1 C\C(I)=C/CI AC8880 [1,0,0,0,0,0|3,0,0]=4 24 B5R0.1 C\C(I)=C\CI AC3855 [1,0,0,0,0,0|3,0,0]=4 25 B5R0.1 O=C(O)\C=C\Br AC1121 [1,0,0,0,0,0|1,0,1]=3 26 B5R0.1 O=C(O)\C=C\I W15430 [1,0,0,0,0,0|1,0,1]=3 27 B5R0.3 C=C(C#N)CO W19656 [1,0,0,0,0,0|2,0,1]=4 28 B5R0.3 C=C[C@@H](N)CO 52208 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.3 C=C[C@@H](N)CO 52209 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.3 C=C[C@@H](N)CO 52211 [1,0,0,0,0,0|2,0,1]=4 31 B5R0.3 C=C[C@@H](O)CO 56500 [1,0,0,0,0,0|1,0,2]=4 32 B5R0.3 CCC(=O)CN S11993 [1,0,0,0,0,0|2,0,1]=4 33 B5R0.5 CC(=O)C(N)=S 93979 [1,0,0,0,0,0|1,1,0]=3 34 B5R0.5 CC(=O)[C@H](C)N D76571 [1,0,0,0,0,0|2,0,1]=4 35 B5R0.5 C[C@H](N)C(N)=O 25148 [1,0,0,0,0,0|2,0,1]=4 36 B5R0.5 O=C([O-])C(=O)[O-] AC1285 [1,0,0,0,0,0|0,0,2]=3 37 B7R0.5 C#CC[C@H](N)C(=O)O C73254 [0,1,0,0,0,0|2,0,1]=4 38 B7R0.5 C#CC[C@H](N)C(=O)O F12349 [0,1,0,0,0,0|2,0,1]=4 39 B7R0.5 C=CC[C@H](N)C(=O)O 67602 [0,1,0,0,0,0|2,0,1]=4 40 B7R0.5 CC(=O)[C@@H](Cl)CCO 74627 [0,1,0,0,0,0|2,0,1]=4 41 B7R0.5 CCC[C@H](O)C(=O)O 77792 [0,1,0,0,0,0|1,0,2]=4 42 B7R0.5 CCOC(=O)C(=N)N W18562 [0,1,0,0,0,0|3,0,0]=4 43 B7R0.5 CCOC(=O)[C@H](C)O D75729 [0,1,0,0,0,0|2,0,1]=4 44 B7R0.5 CNC[C@H](N)C(=O)O N10392 [0,1,0,0,0,0|2,0,1]=4 45 B7R0.5 COC[C@H](Br)C(=O)O C76037 [0,1,0,0,0,0|1,0,1]=3 46 B7R0.5 COC[C@H](Cl)C(=O)O T70661 [0,1,0,0,0,0|1,0,1]=3 47 B7R0.5 C[Se]C[C@H](N)C(=O)O D95282 [0,1,0,0,0,0|1,1,1]=4 48 B7R0.5 NCC[C@H](F)C(=O)O D71941 [0,1,0,0,0,0|2,0,1]=4 49 B7R0.5 NCC[C@H](N)C(=O)O FD1070 [0,1,0,0,0,0|2,0,1]=4 50 B7R0.5 N[C@@H](CCS)C(=O)O C11384 [0,1,0,0,0,0|1,1,1]=4 51 B7R0.5 N[C@@H](CCS)C(=O)O I11579 [0,1,0,0,0,0|1,1,1]=4 52 B7R0.10 C=C(CCl)C(=O)OC 36746 [0,1,0,0,0,0|2,0,0]=3 53 B7R0.10 CC[C@H](Br)C(=O)OC D86786 [0,1,0,0,0,0|2,0,1]=4 54 B7R0.10 CC[C@H](O)C(=O)OC 98375 [0,1,0,0,0,0|1,0,2]=4 55 B7R0.10 COC(=O)[C@@H](Br)CO AB21729 [0,1,0,0,0,0|1,0,1]=3 56 B7R0.10 COC(=O)[C@@H](C)CBr T71508 [0,1,0,0,0,0|2,0,1]=4 57 B7R0.10 COC(=O)[C@@H](Cl)CCl D77820 [0,1,0,0,0,0|2,0,1]=4 58 B7R0.10 COC(=O)[C@@H](N)CCl FD3044 [0,1,0,0,0,0|2,0,1]=4 59 B7R0.10 COC(=O)[C@@H](O)CN AC4978 [0,1,0,0,0,0|1,0,2]=4 60 B7R0.10 COC(=O)[C@@H](O)CN D97235 [0,1,0,0,0,0|1,0,2]=4 61 B7R0.10 COC(=O)[C@@H](O)CO FD9041 [0,1,0,0,0,0|0,0,2]=3 62 B7R0.10 O\N=C(Cl)/C(Cl)=N\O T72048 [0,1,0,0,0,0|3,0,0]=4 63 B7R0.13 CC(=O)C(C)(C)CO Y13534 [0,1,0,0,0,0|2,0,1]=4 64 B7R0.13 CC(C)(CN)C(=O)O D76726 [0,1,0,0,0,0|2,0,1]=4 65 B7R0.13 CC[C@](C)(N)C(=O)O 63927 [0,1,0,0,0,0|2,0,1]=4 66 B7R0.13 CC[C@](C)(N)C(=O)O F12073 [0,1,0,0,0,0|2,0,1]=4 67 B7R0.13 CC[C@](C)(O)C(=O)O D78565 [0,1,0,0,0,0|1,0,2]=4 68 B7R0.13 C[C@](Cl)(CCl)C(=O)O W18728 [0,1,0,0,0,0|2,0,1]=4 69 B7R0.13 C[C@](N)(CO)C(=O)O 64334 [0,1,0,0,0,0|1,0,1]=3 70 B7R0.13 NCC(F)(F)C(=O)O 51202 [0,1,0,0,0,0|2,0,1]=4 71 B7R0.14 CC(C)(C)C(=O)CO F50563 [0,1,0,0,0,0|2,0,1]=4 72 B7R0.15 CC[C@H](NC)C(=O)O W18322 [0,1,0,0,0,0|2,0,1]=4 73 B7R0.15 CC[C@H](OC)C(=O)O AC6372 [0,1,0,0,0,0|1,0,2]=4 74 B7R0.15 CN[C@@H](CO)C(=O)O F11106 [0,1,0,0,0,0|1,0,1]=3 75 B7R0.16 CC(C)[C@H](C)C(=O)O F17074 [0,1,0,0,0,0|2,0,1]=4 76 B7R0.16 CC(C)[C@H](C)C(=O)O I11272 [0,1,0,0,0,0|2,0,1]=4 77 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T70290 [0,1,0,0,0,0|1,0,1]=3 78 B7R0.16 O=C(O)C(F)C(=O)O A51197 [0,1,0,0,0,0|1,0,2]=4 79 B7R0.16 O=C(O)C(O)C(=O)O H10518 [0,1,0,0,0,0|0,0,3]=4 80 B7R1.4 CC1=CCOC1=O T72100 [0,0,0,1,0,0|2,0,1]=4 81 B7R1.4 NN1CCOC1=O S10190 [0,0,0,1,0,0|3,0,0]=4 82 B7R1.4 N[C@H]1CONC1=O FD3007 [0,0,0,1,0,0|2,0,1]=4 83 B7R1.4 O=C1OCC[C@@H]1O F14291 [0,0,0,1,0,0|1,0,2]=4 84 B7R1.8 O=C1CC[C@@H]1CO P13853 [0,0,0,1,0,0|2,0,1]=4 85 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P12613 [0,0,0,1,0,0|2,0,1]=4 86 B7R1.12 C[C@H]1C[C@@H]1C(=O)O 72828 [0,0,0,1,0,0|2,0,1]=4 87 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS3201 [0,0,0,1,0,0|2,0,1]=4 88 B7R1.12 O=C(O)[C@H]1C[C@@H]1F P15680 [0,0,0,1,0,0|2,0,1]=4 89 B7R1.18 CC(=O)C1COC1 79962 [0,0,0,1,0,0|2,0,1]=4 90 B7R1.18 O=C(O)C1=CCC1 P16818 [0,0,0,1,0,0|2,0,0]=3 91 B7R1.18 O=C(O)C1COC1 81314 [0,0,0,1,0,0|1,0,1]=3 92 B7R1.18 O=C(O)C1CSC1 P12604 [0,0,0,1,0,0|1,1,1]=4 93 B7R1.18 O=C(O)[C@@H]1CCO1 32900 [0,0,0,1,0,0|1,0,2]=4 94 B7R1.22 O=C(CO)C1CC1 E72699 [0,0,0,1,0,0|2,0,1]=4 95 B7R0.2 CC[C@H](C)CC(=O)O 63986 [0,0,0,0,0,1|2,0,1]=4 96 B7R0.2 CC[C@H](N)CC(=O)O 51922 [0,0,0,0,0,1|2,0,1]=4 97 B7R0.2 CC[C@H](N)CC(=O)O 52000 [0,0,0,0,0,1|2,0,1]=4 98 B7R0.2 CC[C@H](O)CC(=O)O C14017 [0,0,0,0,0,1|1,0,2]=4 99 B7R0.2 N[C@H](CO)CC(=O)O D95019 [0,0,0,0,0,1|1,0,1]=3 100 B7R0.2 N[C@H](CO)CC(=O)O F14029 [0,0,0,0,0,1|1,0,1]=3 101 B4R0.1 C\C=C(\C)Br D93160 [2,0,0,0,0,0|2,0,0]=4 102 B4R0.1 N=C(N)CO 20678 [2,0,0,0,0,0|2,0,0]=4 103 B4R0.1 NCC(=O)O A10882 [2,0,0,0,0,0|1,0,0]=3 104 B4R0.1 NCC(=O)O T72551 [2,0,0,0,0,0|1,0,0]=3 105 B4R0.1 O=C([O-])C[O-] 47204 [2,0,0,0,0,0|0,0,2]=4 106 B4R0.2 N\C=C\C=O W10858 [2,0,0,0,0,0|1,0,1]=4 107 B4R0.2 OCCCO D77845 [2,0,0,0,0,0|0,0,2]=4 108 B6R0.1 C=C=CC(=O)OC F20885 [1,1,0,0,0,0|1,0,1]=4 109 B6R0.1 CCNC(=O)CO 79517 [1,1,0,0,0,0|2,0,0]=4 110 B6R0.1 CNC(=O)CCO AC6610 [1,1,0,0,0,0|1,0,1]=4 111 B6R0.1 COC(=O)OCCl R10013 [1,1,0,0,0,0|2,0,0]=4 112 B6R0.1 COC(=O)\C=C\I C10406 [1,1,0,0,0,0|1,0,1]=4 113 B6R0.1 NNC(=O)CCO C77491 [1,1,0,0,0,0|1,0,1]=4 114 B6R0.2 C[C@H](O)CC(=O)O C10552 [1,1,0,0,0,0|0,0,1]=3 115 B6R0.4 CCOCC(=O)O D73862 [1,1,0,0,0,0|1,0,1]=4 116 B6R0.4 COC=CC(=O)O D97266 [1,1,0,0,0,0|0,0,1]=3 117 B6R0.4 NC(=O)OCCO A11395 [1,1,0,0,0,0|1,0,1]=4 118 B6R0.4 O=C(O)\C=C\CCl 11303 [1,1,0,0,0,0|1,0,0]=3 119 B6R0.4 O=C([O-])CNCO F20522 [1,1,0,0,0,0|0,0,2]=4 120 B6R0.5 O=P(O)(O)CCO D97366 [1,1,0,0,0,0|1,0,1]=4 121 B6R0.7 CC(C)(S)C(=O)O F17054 [1,1,0,0,0,0|0,1,1]=4 122 B8R0.2 COC(=O)[C@@H](C)C(=O)O C74590 [0,1,0,0,0,1|2,0,0]=4 123 B8R0.5 CCCC(=O)CC(C)=O 79568 [0,1,0,0,0,1|2,0,0]=4 124 B8R0.5 CCC\C(C)=C\C(=O)O A11778 [0,1,0,0,0,1|2,0,0]=4 125 B8R0.5 CCOC(=O)CC(=O)[O-] C15698 [0,1,0,0,0,1|1,0,1]=4 126 B8R0.34 CCS(=O)(=O)CC(=O)O AC1450 [0,1,0,0,0,1|2,0,0]=4 127 B8R0.3 CCCC(=O)C(=O)OC T72754 [0,2,0,0,0,0|1,0,0]=3 128 B8R0.3 COCC(=O)N(C)OC W16959 [0,2,0,0,0,0|2,0,0]=4 129 B8R0.3 COC[C@H](N)C(=O)OC C73433 [0,2,0,0,0,0|1,0,1]=4 130 B8R0.15 CCC[C@@H](CO)C(=O)O 62408 [0,2,0,0,0,0|1,0,1]=4 131 B8R0.13 COC(=O)[C@@](C)(N)CO D77168 [0,2,0,0,0,0|1,0,1]=4 132 B8R0.20 CC[C@@H](CO)C(=O)OC AB9727 [0,2,0,0,0,0|1,0,1]=4 133 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 31225 [0,2,0,0,0,0|1,0,1]=4 134 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 31227 [0,2,0,0,0,0|1,0,1]=4 135 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 56185 [0,2,0,0,0,0|1,0,1]=4 136 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 77791 [0,2,0,0,0,0|1,0,1]=4 137 B8R0.18 CC(=O)C(=NO)C(C)=O F17532 [0,2,0,0,0,0|2,0,0]=4 138 B8R0.18 CN[C@H](C(=O)O)[C@@H](C)O C15482 [0,2,0,0,0,0|1,0,1]=4 139 B6R1.2 OC1=NOC=C1 W15437 [1,0,0,1,0,0|1,0,1]=4 140 B6R1.5 C[C@H]1CC(=O)O1 AT19323 [1,0,0,1,0,0|1,0,1]=4 141 B6R1.5 O=C1CC(O)C1 P12929 [1,0,0,1,0,0|1,0,1]=4 142 B6R1.11 O=C([O-])[C@@H]1CO1 50549 [1,0,0,1,0,0|0,0,2]=4 143 B6R1.11 O=C([O-])[C@@H]1CO1 50593 [1,0,0,1,0,0|0,0,2]=4 144 B6R1.4 C[C@@H]1OCC1=O P16003 [1,0,0,1,0,0|1,0,1]=4 145 B6R1.6 O=CC1COC1 84841 [1,0,0,1,0,0|1,0,1]=4 146 B8R1.1 O=C1N[C@@H](CO)CO1 AC1845 [0,0,0,1,0,1|1,0,1]=4 147 B8R1.1 O=C1N[C@@H](CO)CO1 F50277 [0,0,0,1,0,1|1,0,1]=4 148 B8R1.1 O=C1N[C@@H](CO)CO1 F50345 [0,0,0,1,0,1|1,0,1]=4 149 B8R1.4 CC1=CC(=O)OCC1 D93039 [0,0,0,1,0,1|2,0,0]=4 150 B8R1.4 NC1=CC(=O)COC1 P18321 [0,0,0,1,0,1|2,0,0]=4 151 B8R1.4 O=C1CNCC(=O)C1 91786 [0,0,0,1,0,1|2,0,0]=4 152 B8R1.4 O=C1COCC(=O)N1 AR2999 [0,0,0,1,0,1|1,0,0]=3 153 B8R1.4 O=C1[CH-]C(=O)COC1 I11592 [0,0,0,1,0,1|1,0,0]=3 154 B8R1.18 N[C@H]1CC(=O)OC1=O 51906 [0,0,0,1,0,1|2,0,0]=4 155 B8R1.18 N[C@H]1CC(=O)OC1=O 51907 [0,0,0,1,0,1|2,0,0]=4 156 B8R1.18 O=C1C=C(Cl)[C@@H](O)O1 C75058 [0,0,0,1,0,1|1,0,0]=3 157 B8R1.18 O=C1NC(=O)[C@H](Br)S1 W10365 [0,0,0,1,0,1|1,1,0]=4 158 B8R1.34 O=C(O)CC1COC1 66388 [0,0,0,1,0,1|1,0,1]=4 159 B8R1.7 O=C(O)C1=NOC=N1 AC6968 [0,1,0,1,0,0|1,0,1]=4 160 B8R1.7 O=C(O)[C@@H]1COCN1 A11387 [0,1,0,1,0,0|1,0,1]=4 161 B8R1.7 O=C(O)[C@@H]1COCN1 C73113 [0,1,0,1,0,0|1,0,1]=4 162 B8R1.7 O=C(O)[C@H]1CCOC1 59930 [0,1,0,1,0,0|1,0,1]=4 163 B8R1.7 O=C(O)[C@H]1CCOC1 66517 [0,1,0,1,0,0|1,0,1]=4 164 B8R1.78 C[C@@]1(C(=O)O)CCO1 P18488 [0,1,0,1,0,0|1,0,1]=4 165 B8R1.11 CC1=C(CO)C=CO1 30727 [0,1,0,1,0,0|2,0,0]=4 166 B8R1.11 CC1=C(CO)C=NO1 72237 [0,1,0,1,0,0|2,0,0]=4 167 B8R1.11 CC1=C(CO)N=CO1 AT18595 [0,1,0,1,0,0|2,0,0]=4 168 B8R1.11 O=C1CCC=C1CO E70389 [0,1,0,1,0,0|2,0,0]=4 169 B8R1.38 COC(=O)C1COC1 81275 [0,1,0,1,0,0|1,0,1]=4 170 B8R1.50 CC1=C(Br)COC1=O W19136 [0,1,0,1,0,0|2,0,0]=4 171 B8R1.63 O=C(O)C1(CO)CC1 F53113 [0,1,0,1,0,0|1,0,1]=4 172 B8R0.9 CC(=O)NNC(=O)CCl A12492 [0,0,0,0,0,2|2,0,0]=4 173 B8R0.9 CCC(C)=CCC(=O)O C75612 [0,0,0,0,0,2|2,0,0]=4 174 B8R0.9 O=C(O)CCC(=O)CBr P19462 [0,0,0,0,0,2|1,0,0]=3 175 B8R0.9 O=C(O)CCC(=O)NO D83843 [0,0,0,0,0,2|1,0,0]=3