0 B6R0.2 CC(=O)CC(=O)[O-] 8151AL [0,0,0,0,0,0|1,0,2]=3 1 B6R0.2 CC(=O)SC(C)=O 7216AF [0,0,0,0,0,0|3,0,1]=4 2 B6R0.2 CC(C)=CB(O)O X0525 [0,0,0,0,0,0|1,0,3]=4 3 B6R0.2 CC(C)=NN(C)C 6998AL [0,0,0,0,0,0|4,0,0]=4 4 B6R0.2 CC(C)CC(C)Br 3157AB [0,0,0,0,0,0|2,0,1]=3 5 B6R0.2 CC(C)CC(C)C 7809AF [0,0,0,0,0,0|2,0,1]=3 6 B6R0.2 CC(O)C[N+](=O)[O-] 0004AE [0,0,0,0,0,0|2,0,1]=3 7 B6R0.2 CN(C)CC(=O)[O-] 9593AA [0,0,0,0,0,0|1,0,1]=2 8 B6R0.2 CN(C)NC(N)=O 4373AL [0,0,0,0,0,0|3,0,0]=3 9 B6R0.2 C[C@H](Br)CC(=O)O V0016 [0,0,0,0,0,0|1,0,0]=1 10 B6R0.2 NC(=O)CC(=O)O 1571AB [0,0,0,0,0,0|2,0,1]=3 11 B5R0.1 C#CCC(C)O 6664AL [1,0,0,0,0,0|2,0,1]=4 12 B5R0.1 C=CCC(=C)C 5694AL [1,0,0,0,0,0|1,0,2]=4 13 B5R0.1 C=CCC(C)C 6595AL [1,0,0,0,0,0|1,0,0]=2 14 B5R0.1 C=CCC(C)O 7318AF [1,0,0,0,0,0|2,0,0]=3 15 B5R0.1 C=CCC(N)=O Y1568 [1,0,0,0,0,0|1,0,2]=4 16 B5R0.1 C=COC(C)C 3476AL [1,0,0,0,0,0|2,0,0]=3 17 B5R0.1 CC#CC(C)C 6601AL [1,0,0,0,0,0|1,0,2]=4 18 B5R0.1 CC(Br)CC#N 6005AL [1,0,0,0,0,0|2,0,1]=4 19 B5R0.1 CC(C)CCCl 7326AF [1,0,0,0,0,0|1,0,1]=3 20 B5R0.1 CC(O)CON 3604AB [1,0,0,0,0,0|3,0,0]=4 21 B5R0.1 CCC=C(C)C 7499AF [1,0,0,0,0,0|2,0,1]=4 22 B5R0.1 CCOC(C)C 7879AL [1,0,0,0,0,0|2,0,1]=4 23 B5R0.1 CCSC(=N)N 2034AH [1,0,0,0,0,0|3,0,0]=4 24 B5R0.1 CCSC(C)C 7880AL [1,0,0,0,0,0|2,0,1]=4 25 B5R0.1 CNCC(C)=O 4565AF [1,0,0,0,0,0|2,0,0]=3 26 B5R0.1 CNCC(C)C 8603AL [1,0,0,0,0,0|2,0,0]=3 27 B5R0.1 COCC(=N)N 1769AJ [1,0,0,0,0,0|3,0,0]=4 28 B5R0.1 COC[C@H](C)O W4988 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.1 CSCC(=N)N 1816AJ [1,0,0,0,0,0|3,0,0]=4 30 B5R0.1 C[C@H](N)CCO 3502AC [1,0,0,0,0,0|1,0,1]=3 31 B5R0.1 C\C=C\C(C)C 7501AF [1,0,0,0,0,0|1,0,1]=3 32 B5R0.1 C\C=C\C(N)=O 7909AD [1,0,0,0,0,0|1,0,2]=4 33 B5R0.1 N#CCC(=O)[O-] 7007AF [1,0,0,0,0,0|1,0,2]=4 34 B5R0.1 NC(=O)CCO 8063AJ [1,0,0,0,0,0|2,0,0]=3 35 B5R0.1 O=C(O)CCF 6350AB [1,0,0,0,0,0|1,0,0]=2 36 B5R0.1 O=C(O)\C=C/Br V3608 [1,0,0,0,0,0|1,0,2]=4 37 B5R0.1 O=C(O)\C=C/I 9333AB [1,0,0,0,0,0|1,0,2]=4 38 B5R0.1 O=C(O)\C=C\I V7047 [1,0,0,0,0,0|1,0,2]=4 39 B7R0.2 C#CC(O)CC(C)C 6792AL [0,1,0,0,0,0|1,0,1]=3 40 B7R0.2 C=C(C)CC(C)CC 5312AL [0,1,0,0,0,0|2,0,0]=3 41 B7R0.2 C=CC(C)CC(=O)O 9796AA [0,1,0,0,0,0|0,0,1]=2 42 B7R0.2 C=CC(C)OC(C)=O 6010AL [0,1,0,0,0,0|2,0,1]=4 43 B7R0.2 CC(C)CC(N)C#N 5444AJ [0,1,0,0,0,0|2,0,1]=4 44 B7R0.2 CC(C)NC(=S)NN 3860AD [0,1,0,0,0,0|2,1,0]=4 45 B7R0.2 CC(CO)CN(C)C 0615AE [0,1,0,0,0,0|2,0,1]=4 46 B7R0.2 CC(O)CC(=O)NN 8247AD [0,1,0,0,0,0|2,0,0]=3 47 B7R0.2 CCC(C)CC(C)C 5322AL [0,1,0,0,0,0|2,0,1]=4 48 B7R0.2 CCC(N)CC(=O)O 2363AL [0,1,0,0,0,0|1,0,0]=2 49 B7R0.2 CCN(C)CC(C)=O 9608AC [0,1,0,0,0,0|2,0,0]=3 50 B7R0.2 CC[C@@H](N)CC(=O)O 9229AJ [0,1,0,0,0,0|1,0,0]=2 51 B7R0.2 CC[C@H](N)CC(=O)O 9250AJ [0,1,0,0,0,0|1,0,0]=2 52 B7R0.2 CN(C)C=C(Br)C=O 0627AQ [0,1,0,0,0,0|2,0,1]=4 53 B7R0.2 CN(C)C=C(I)C=O 1090AQ [0,1,0,0,0,0|2,0,1]=4 54 B7R0.2 CN(C)CC(=O)NN E002 [0,1,0,0,0,0|2,0,0]=3 55 B7R0.2 CN(C)CC(=O)NN W6825 [0,1,0,0,0,0|2,0,0]=3 56 B7R0.2 CN(C)CC(O)CCl 4719AE [0,1,0,0,0,0|2,0,1]=4 57 B7R0.2 CN(C)CC(O)CN V6256 [0,1,0,0,0,0|2,0,1]=4 58 B7R0.2 CN(C)C\C(N)=N\O 0290AC [0,1,0,0,0,0|2,0,0]=3 59 B7R0.2 CNC(=O)CC(=O)O 3048AE [0,1,0,0,0,0|1,0,1]=3 60 B7R0.2 CN\C(C)=C\C(C)=O 3696AC [0,1,0,0,0,0|1,0,2]=4 61 B7R0.2 COC(=O)CC(N)=S 7011AJ [0,1,0,0,0,0|2,0,1]=4 62 B7R0.2 COC(C)CC(=O)O 0132AA [0,1,0,0,0,0|0,0,0]=1 63 B7R0.2 NCC(N)CC(=O)O 5843AA [0,1,0,0,0,0|1,0,0]=2 64 B7R0.9 CC(=O)CC(C)(C)N 7542AF [0,1,0,0,0,0|1,0,0]=2 65 B7R0.9 CC(C)(N)CC(=O)O W7151 [0,1,0,0,0,0|0,0,0]=1 66 B7R0.9 CC(C)C[Si](Cl)(Cl)Cl 8724AJ [0,1,0,0,0,0|2,1,0]=4 67 B7R0.9 CC(C)NS(=O)(=O)Cl 2239AB [0,1,0,0,0,0|2,0,1]=4 68 B7R0.9 CS(=O)(=O)CC(N)=O 5300AJ [0,1,0,0,0,0|3,0,0]=4 69 B7R0.9 NC(=O)CC(F)(F)F 6340AB [0,1,0,0,0,0|3,0,0]=4 70 B7R0.16 CC(=O)C(Br)C(C)=O 9608AD [0,1,0,0,0,0|2,0,1]=4 71 B7R0.16 CC(C(=O)O)N(C)C 5353AD [0,1,0,0,0,0|1,0,0]=2 72 B7R0.16 CC(C)C(=O)C(=O)[O-] 4739AB [0,1,0,0,0,0|0,0,2]=3 73 B7R0.16 CC(C)C(C)C(C)C 7982AF [0,1,0,0,0,0|2,0,1]=4 74 B7R0.16 CC(C)C(F)C(=O)O W3426 [0,1,0,0,0,0|0,0,0]=1 75 B7R1.2 CC1=NOC(=O)C1 0252AQ [0,0,0,1,0,0|1,0,1]=3 76 B7R1.2 CC1CNC(=O)C1 X7991 [0,0,0,1,0,0|1,0,0]=2 77 B7R1.2 CC1CNC(=O)O1 8398AC [0,0,0,1,0,0|2,0,0]=3 78 B7R1.2 CC1CNC(=S)N1 7200AD [0,0,0,1,0,0|2,1,0]=4 79 B7R1.2 C[C@H]1C[C@H](O)CN1 1991AA [0,0,0,1,0,0|2,0,1]=4 80 B7R1.2 NC1CCC(O)C1 6561AA [0,0,0,1,0,0|2,0,1]=4 81 B7R1.2 NC1CNC(=O)C1 9509AL [0,0,0,1,0,0|2,0,0]=3 82 B7R1.2 N[C@H]1CC[C@@H](O)C1 5418AA [0,0,0,1,0,0|2,0,1]=4 83 B7R1.2 O=C1CCC(I)C1 3588AC [0,0,0,1,0,0|2,0,0]=3 84 B7R1.2 O=C1CCC(O)N1 W1140 [0,0,0,1,0,0|3,0,0]=4 85 B7R1.2 O=C1CNC(=O)C1 X3858 [0,0,0,1,0,0|2,0,1]=4 86 B7R1.16 O=S1(=O)CC(Br)C1 A897 [0,0,0,1,0,0|2,0,1]=4 87 B7R1.20 NC(=S)NC1CC1 V6652 [0,0,0,1,0,0|2,1,0]=4 88 B7R1.20 NC(N)=NC1CC1 5423AD [0,0,0,1,0,0|3,0,0]=4 89 B7R1.32 CC1(C)CC1(C)C 4327AL [0,0,0,1,0,0|2,0,1]=4 90 B5R0.5 C=C(C)C(C)C 5230AL [0,0,0,0,1,0|2,0,0]=3 91 B5R0.5 CC(=O)C(=O)[O-] 7017AF [0,0,0,0,1,0|1,0,2]=4 92 B5R0.5 CC(=O)C(=O)[O-] 7018AF [0,0,0,0,1,0|1,0,2]=4 93 B5R0.5 CC(=O)C(C)F 0085AF [0,0,0,0,1,0|2,0,0]=3 94 B5R0.5 CC(=S)N(C)C 3685AL [0,0,0,0,1,0|2,1,0]=4 95 B5R0.5 CC(N)C(C)O 7117AF [0,0,0,0,1,0|2,0,1]=4 96 B5R0.5 CC(O)C(=N)N 2094AL [0,0,0,0,1,0|3,0,0]=4 97 B5R0.5 CC(O)C(=O)O Y1768 [0,0,0,0,1,0|1,0,0]=2 98 B5R0.5 CN(C)C(=N)N 3681AL [0,0,0,0,1,0|3,0,0]=4 99 B5R0.5 CN(C)C(N)=S 8335AE [0,0,0,0,1,0|2,1,0]=4 100 B5R0.5 C[C@H](N)C(N)=O 7048AH [0,0,0,0,1,0|2,0,0]=3 101 B5R0.5 NC(=O)C(F)Br 3265AE [0,0,0,0,1,0|3,0,0]=4 102 B5R0.5 NC(=O)C(F)I 3275AE [0,0,0,0,1,0|3,0,0]=4 103 B5R0.5 O=C(O)C(=O)O 7001AF [0,0,0,0,1,0|2,0,1]=4 104 B5R0.5 O=C(O)C(Cl)Br 8168AB [0,0,0,0,1,0|2,0,0]=3 105 B5R0.5 O=C(O)C(F)Br 8446AJ [0,0,0,0,1,0|2,0,0]=3 106 B5R0.5 O=C(O)C(F)Cl 4068AE [0,0,0,0,1,0|2,0,0]=3 107 B5R0.5 O=C([O-])C(F)Br 8443AE [0,0,0,0,1,0|2,0,1]=4 108 B5R0.5 O=C([O-])C(F)Cl 8442AE [0,0,0,0,1,0|2,0,1]=4 109 B5R0.5 O=C([O-])C(F)I 0009AD [0,0,0,0,1,0|2,0,1]=4 110 B7R0.6 C=C(C)CCC(C)C 5371AL [0,0,0,0,0,1|2,0,0]=3 111 B7R0.6 CC(=O)CCN(C)C 8474AD [0,0,0,0,0,1|2,0,0]=3 112 B7R0.6 CC(=O)NN=C(C)C 3890AH [0,0,0,0,0,1|2,0,1]=4 113 B7R0.6 CC(=O)NNC(C)C 6165AB [0,0,0,0,0,1|2,0,0]=3 114 B7R0.6 CC(=O)SCC(=O)O Y7206 [0,0,0,0,0,1|1,0,1]=3 115 B7R0.6 CC(=O)\C=C\C(C)C 6802AL [0,0,0,0,0,1|1,0,1]=3 116 B7R0.6 CC(C)CCC(C)C 5381AL [0,0,0,0,0,1|2,0,1]=4 117 B7R0.6 CC(C)CNC(C)C 2335AE [0,0,0,0,0,1|2,0,1]=4 118 B7R0.6 CC(C)\C=C\[N+](=O)[O-] 2447AL [0,0,0,0,0,1|1,0,2]=4 119 B7R0.6 C[C@H](O)CC[C@H](C)O 4119AB [0,0,0,0,0,1|2,0,1]=4 120 B7R0.6 N=C(N)NCC(=O)O 4588AD [0,0,0,0,0,1|2,0,1]=4 121 B4R0.1 C=C=C(C)C 6086AL [2,0,0,0,0,0|0,0,2]=4 122 B4R0.1 C=CC(C)C 7308AF [2,0,0,0,0,0|0,0,1]=3 123 B4R0.1 C=NN(C)C 7943AL [2,0,0,0,0,0|2,0,0]=4 124 B4R0.1 CC(S)CS 4476AL [2,0,0,0,0,0|1,1,0]=4 125 B4R0.1 CCC(=O)Br C859 [2,0,0,0,0,0|1,0,0]=3 126 B4R0.1 CSC(C)=O 9061AJ [2,0,0,0,0,0|2,0,0]=4 127 B4R0.1 CSC(C)C 8107AL [2,0,0,0,0,0|1,0,1]=4 128 B4R0.1 NCC(=O)O 7986AL [2,0,0,0,0,0|1,0,0]=3 129 B4R0.1 NCC(=O)[O-] P522 [2,0,0,0,0,0|1,0,1]=4 130 B4R0.2 CCC=NO 0148AQ [2,0,0,0,0,0|1,0,1]=4 131 B4R0.2 CCCCF 8004AD [2,0,0,0,0,0|1,0,1]=4 132 B4R0.2 CCCNN 4415AE [2,0,0,0,0,0|2,0,0]=4 133 B4R0.2 CCCOC 4896AL [2,0,0,0,0,0|2,0,0]=4 134 B4R0.2 CCCON 6597AE [2,0,0,0,0,0|2,0,0]=4 135 B4R0.2 CCCSC U677 [2,0,0,0,0,0|2,0,0]=4 136 B4R0.2 C\C=C/CC 7428AL [2,0,0,0,0,0|1,0,1]=4 137 B6R0.1 C#CC(O)CCC X7102 [1,1,0,0,0,0|1,0,1]=4 138 B6R0.1 C#CCC(=O)OC 3698AB [1,1,0,0,0,0|0,0,2]=4 139 B6R0.1 CC#CC(=O)OC X7106 [1,1,0,0,0,0|0,0,2]=4 140 B6R0.1 CCC(=O)CSC K829 [1,1,0,0,0,0|2,0,0]=4 141 B6R0.1 CCCC(=O)SC 8847AJ [1,1,0,0,0,0|0,1,0]=3 142 B6R0.1 CCCC(C)CC 7810AF [1,1,0,0,0,0|1,0,1]=4 143 B6R0.1 CCCC(C)CO 1207AA [1,1,0,0,0,0|1,0,1]=4 144 B6R0.1 CCCC(O)CC 7557AF [1,1,0,0,0,0|1,0,1]=4 145 B6R0.1 CCC[C@@H](N)CO 2554AC [1,1,0,0,0,0|1,0,1]=4 146 B6R0.1 CCNC(=O)CBr 5060AE [1,1,0,0,0,0|2,0,0]=4 147 B6R0.1 CCNC(=O)CN 8793AD [1,1,0,0,0,0|2,0,0]=4 148 B6R0.1 CCSC(=O)CC 8960AL [1,1,0,0,0,0|2,0,0]=4 149 B6R0.1 CC[C@H](C)CCO 4202AL [1,1,0,0,0,0|0,0,1]=3 150 B6R0.1 CNC(=O)CCCl 2983AE [1,1,0,0,0,0|2,0,0]=4 151 B6R0.1 CNC(=O)CCO 8079AE [1,1,0,0,0,0|2,0,0]=4 152 B6R0.1 CNC(C)CCO 8891AD [1,1,0,0,0,0|0,0,1]=3 153 B6R0.1 CNCC(=O)NC V5990 [1,1,0,0,0,0|2,0,0]=4 154 B6R0.1 CNCC(C)OC 1691AF [1,1,0,0,0,0|2,0,0]=4 155 B6R0.1 COC(=O)CCN 5700AB [1,1,0,0,0,0|1,0,0]=3 156 B6R0.1 CSC\C(N)=N\O 8012AC [1,1,0,0,0,0|2,0,0]=4 157 B6R0.1 N\C(CCO)=N/O 5078AE [1,1,0,0,0,0|2,0,0]=4 158 B6R0.1 OCC[C@@H](O)CO W7968 [1,1,0,0,0,0|1,0,1]=4 159 B6R0.3 C=C(CBr)C(=O)O 1795AL [1,1,0,0,0,0|1,0,1]=4 160 B6R0.3 CC(=O)C(N)CO 6844AC [1,1,0,0,0,0|2,0,0]=4 161 B6R0.3 CC(C)C(O)C#N 4772AD [1,1,0,0,0,0|1,0,1]=4 162 B6R0.3 CC(C)[C@H](N)CO 8725AA [1,1,0,0,0,0|0,0,1]=3 163 B6R0.3 CC(CS)C(=O)O Y3236 [1,1,0,0,0,0|1,0,0]=3 164 B6R0.3 CCC(Br)C(N)=O 5224AE [1,1,0,0,0,0|1,0,0]=3 165 B6R0.3 CCC(C)C(C)=O U423 [1,1,0,0,0,0|1,0,0]=3 166 B6R0.3 CCC(C)C(C)C 5239AL [1,1,0,0,0,0|1,0,1]=4 167 B6R0.3 CCC(O)C(=O)[O-] 8154AL [1,1,0,0,0,0|0,0,1]=3 168 B6R0.3 CCC(S)C(C)=O 9471AJ [1,1,0,0,0,0|1,0,0]=3 169 B6R0.3 CC[C@@H](C)C(=O)O 1204AL [1,1,0,0,0,0|0,0,0]=2 170 B6R0.3 CC[C@@H](C)C(N)=O 5046AB [1,1,0,0,0,0|1,0,0]=3 171 B6R0.3 CC[C@@H](Cl)C(=O)O 4152AL [1,1,0,0,0,0|0,0,0]=2 172 B6R0.3 CC[C@H](Cl)C(=O)O Z6043 [1,1,0,0,0,0|0,0,0]=2 173 B6R0.3 CN[C@H](C)C(=O)O Z5607 [1,1,0,0,0,0|1,0,0]=3 174 B6R0.3 CSC(C)C(=O)O 6148AE [1,1,0,0,0,0|1,0,0]=3 175 B6R0.3 CSC(C)C(C)=O 6125AL [1,1,0,0,0,0|2,0,0]=4 176 B6R0.3 C[C@@H](CN)C(=O)O 5862AB [1,1,0,0,0,0|1,0,0]=3 177 B6R0.3 C\C=C(\C)C(=O)O 8382AJ [1,1,0,0,0,0|0,0,2]=4 178 B6R0.3 NC(=O)C(Br)CBr 5213AL [1,1,0,0,0,0|2,0,0]=4 179 B6R0.3 NC(=O)C(N)CO 2131AB [1,1,0,0,0,0|2,0,0]=4 180 B6R0.3 NC[C@H](N)C(=O)O 0179AB [1,1,0,0,0,0|1,0,0]=3 181 B6R0.3 N[C@@H](CCl)C(=O)O Z5908 [1,1,0,0,0,0|1,0,0]=3 182 B6R0.3 N[C@@H](CO)C(=O)O Z6084 [1,1,0,0,0,0|1,0,0]=3 183 B6R0.3 N[C@H](CCl)C(=O)O 5119AB [1,1,0,0,0,0|1,0,0]=3 184 B6R0.3 O=C(O)C(Br)CF 0454AQ [1,1,0,0,0,0|1,0,0]=3 185 B6R0.3 O=C(O)C(Cl)CO 0455AQ [1,1,0,0,0,0|1,0,0]=3 186 B6R0.3 O=C(O)C(O)CCl 2399AL [1,1,0,0,0,0|1,0,0]=3 187 B6R0.3 O=C([O-])C(O)CO 7310AL [1,1,0,0,0,0|1,0,1]=4 188 B6R0.4 C#CCCC(=O)[O-] 4056AH [1,1,0,0,0,0|0,0,2]=4 189 B6R0.4 C=C(C)CCCC 5699AL [1,1,0,0,0,0|2,0,0]=4 190 B6R0.4 C=CCCC(C)C 6791AL [1,1,0,0,0,0|1,0,0]=3 191 B6R0.4 CC(=O)CCCBr W5938 [1,1,0,0,0,0|1,0,0]=3 192 B6R0.4 CC(=O)NCCCl W8163 [1,1,0,0,0,0|2,0,0]=4 193 B6R0.4 CC(=O)OCCCl 7237AF [1,1,0,0,0,0|2,0,0]=4 194 B6R0.4 CC(=O)SCCN 5884AD [1,1,0,0,0,0|2,0,0]=4 195 B6R0.4 CC(C)CCCCl 6814AE [1,1,0,0,0,0|1,0,1]=4 196 B6R0.4 CC(C)NCC#N Y7768 [1,1,0,0,0,0|1,0,1]=4 197 B6R0.4 CC(C)NCCCl 9576AB [1,1,0,0,0,0|1,0,1]=4 198 B6R0.4 CC(C)SCCCl 3252AE [1,1,0,0,0,0|1,0,1]=4 199 B6R0.4 CCCC=C(C)C 5704AL [1,1,0,0,0,0|2,0,0]=4 200 B6R0.4 CCCCC(=O)Br 7391AF [1,1,0,0,0,0|1,0,0]=3 201 B6R0.4 CCCCC(C)C 5734AL [1,1,0,0,0,0|1,0,1]=4 202 B6R0.4 CCCCC(C)O 9467AB [1,1,0,0,0,0|1,0,1]=4 203 B6R0.4 CCCO[N+](=O)[O-] X5340 [1,1,0,0,0,0|1,0,1]=4 204 B6R0.4 CC\C=C\C(=O)O 6805AA [1,1,0,0,0,0|0,0,1]=3 205 B6R0.4 CSCCC(=O)Cl 6126AL [1,1,0,0,0,0|1,0,0]=3 206 B6R0.4 C\C=C\CC(C)C 6798AL [1,1,0,0,0,0|1,0,0]=3 207 B6R0.4 O=C(O)C#CCO 1204AC [1,1,0,0,0,0|0,0,2]=4 208 B6R0.5 C=CCC(C)(C)C 6312AL [1,1,0,0,0,0|1,0,0]=3 209 B6R0.5 C=COC(C)(C)C 9102AJ [1,1,0,0,0,0|2,0,0]=4 210 B6R0.5 CC(C)(C)CC#N X4017 [1,1,0,0,0,0|1,0,1]=4 211 B6R0.5 CC(C)(O)CCCl 0206AB [1,1,0,0,0,0|1,0,1]=4 212 B6R0.5 CCNS(=O)(=O)O 4020AE [1,1,0,0,0,0|2,0,0]=4 213 B6R0.5 CNCC(C)(C)C 0063AE [1,1,0,0,0,0|2,0,0]=4 214 B6R0.5 COCC(C)(C)N Y8196 [1,1,0,0,0,0|2,0,0]=4 215 B6R0.5 C[N+](C)(C)CCO 2907AC [1,1,0,0,0,0|1,0,1]=4 216 B6R0.5 O=P(O)(O)CCBr 7025AC [1,1,0,0,0,0|2,0,0]=4 217 B6R0.7 CC(=O)C(C)(C)Br Y1567 [0,1,0,0,1,0|1,0,0]=3 218 B6R0.7 CC(=O)C(C)(C)O X0229 [0,1,0,0,1,0|1,0,0]=3 219 B6R0.7 CC(C)(C)S(=O)Cl 0001AE [0,1,0,0,1,0|2,0,0]=4 220 B6R0.7 CC(C)(Cl)C(=O)O 8852AB [0,1,0,0,1,0|0,0,0]=2 221 B6R0.7 CC(C)(N)C(N)=O 5907AD [0,1,0,0,1,0|1,0,0]=3 222 B6R0.7 CC(C)S(=O)(=O)[O-] 7069AF [0,1,0,0,1,0|1,0,1]=4 223 B6R0.7 CC(C)S(C)(=O)=O 8108AL [0,1,0,0,1,0|1,0,1]=4 224 B6R0.7 CC(N)P(=O)(O)O 9663AJ [0,1,0,0,1,0|2,0,0]=4 225 B8R0.9 CC(C)CNC(=O)CBr 4255AF [0,1,0,0,0,1|1,0,0]=3 226 B8R0.9 CC(C)CNC(=O)CN 5727AD [0,1,0,0,0,1|1,0,0]=3 227 B8R0.9 CC(C)OCC(=O)NN 2431AF [0,1,0,0,0,1|1,0,0]=3 228 B8R0.9 CC(C)OCC(O)CN 9962AD [0,1,0,0,0,1|1,0,1]=4 229 B8R0.9 CCC(=O)CCC(C)C 7962AF [0,1,0,0,0,1|1,0,0]=3 230 B8R0.9 CCC(=O)NCC(=O)O 7387AD [0,1,0,0,0,1|1,0,1]=4 231 B8R0.9 CCC(C)CCC(C)O 6794AL [0,1,0,0,0,1|1,0,1]=4 232 B8R0.9 CCC(C)COC(C)=O 1426AQ [0,1,0,0,0,1|1,0,0]=3 233 B8R0.9 CN(C)CCC(=O)NN 7730AD [0,1,0,0,0,1|2,0,0]=4 234 B8R0.9 CNC(=O)CCC(=O)O 5678AE [0,1,0,0,0,1|1,0,1]=4 235 B8R0.9 C\C(CCC(C)C)=N/O 6797AL [0,1,0,0,0,1|1,0,0]=3 236 B8R0.23 C=C(C)C[C@H](N)C(=O)O 7037AH [0,1,0,0,0,1|0,0,2]=4 237 B8R0.23 CC(=O)C(=O)CC(C)C 6793AL [0,1,0,0,0,1|1,0,0]=3 238 B8R0.23 CC(=O)C(N)CC(C)C 5475AB [0,1,0,0,0,1|1,0,0]=3 239 B8R0.23 CC(=O)CC(C)C(=O)O 7660AE [0,1,0,0,0,1|1,0,1]=4 240 B8R0.23 CC(=O)N(C)CC(=O)O 6236AE [0,1,0,0,0,1|1,0,1]=4 241 B8R0.23 CC(C)[C@@H](N)CC(=O)O 0469AP [0,1,0,0,0,1|0,0,0]=2 242 B8R0.23 CC(C)[C@@H](N)CC(=O)O Z5862 [0,1,0,0,0,1|0,0,0]=2 243 B8R0.23 CC(C)[C@H](N)CC(=O)O Z5766 [0,1,0,0,0,1|0,0,0]=2 244 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 9975AA [0,1,0,0,0,1|1,0,0]=3 245 B8R0.29 CC(C)(C)CCC(=O)O 8824AC [0,1,0,0,0,1|0,0,0]=2 246 B8R0.29 CC(C)(N)CCC(=O)O 0201AE [0,1,0,0,0,1|0,0,0]=2 247 B8R0.29 CC(C)(N)CNC(N)=O 1059AL [0,1,0,0,0,1|1,0,0]=3 248 B8R0.2 CC(C)[C@H](N)C(=O)CCl 7355AH [0,2,0,0,0,0|1,0,0]=3 249 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O E693 [0,2,0,0,0,0|0,0,0]=2 250 B8R0.2 CNC(=O)C(N)C(C)C 6354AD [0,2,0,0,0,0|1,0,0]=3 251 B8R0.2 CNC(=O)[C@@H](N)[C@@H](C)O 7348AH [0,2,0,0,0,0|2,0,0]=4 252 B8R0.2 COC(=O)C(Br)=C(C)C 4627AE [0,2,0,0,0,0|0,0,2]=4 253 B8R0.2 COC(=O)C(C)C(=O)O 2314AJ [0,2,0,0,0,0|1,0,1]=4 254 B8R0.2 COC(=O)C(N)C(C)=O 0522AC [0,2,0,0,0,0|1,0,1]=4 255 B8R0.2 C[C@@H](O)[C@@H](O)[C@@H](O)C=O 5560AA [0,2,0,0,0,0|1,0,1]=4 256 B8R0.5 C#CC[C@@H](N)CC(=O)O 3836AB [0,2,0,0,0,0|1,0,0]=3 257 B8R0.5 C#CC[C@H](N)CC(=O)O 3835AB [0,2,0,0,0,0|1,0,0]=3 258 B8R0.5 C=C(C)CC(C)CCC 5311AL [0,2,0,0,0,0|2,0,0]=4 259 B8R0.5 C=CC[C@@H](N)CC(=O)O Z5979 [0,2,0,0,0,0|1,0,0]=3 260 B8R0.5 C=CC[C@H](N)CC(=O)O Z5808 [0,2,0,0,0,0|1,0,0]=3 261 B8R0.5 CC(C)NC(=O)CC#N 4950AE [0,2,0,0,0,0|2,0,0]=4 262 B8R0.5 CC(C)NC(=O)CCN 9774AC [0,2,0,0,0,0|2,0,0]=4 263 B8R0.5 CCCC(=O)NC(C)C 4245AA [0,2,0,0,0,0|2,0,0]=4 264 B8R0.5 CCOC(=O)CC(C)Br 1536AC [0,2,0,0,0,0|1,0,0]=3 265 B8R0.5 CN(CCO)CC(=O)O 8726AD [0,2,0,0,0,0|1,0,0]=3 266 B8R0.5 CNCC(=O)NC(C)C 1017AD [0,2,0,0,0,0|2,0,0]=4 267 B8R0.5 CNCC(=O)NC(C)C 4697AE [0,2,0,0,0,0|2,0,0]=4 268 B8R0.16 CCN(CC)CC(=O)O 5131AD [0,2,0,0,0,0|1,0,0]=3 269 B8R0.16 CCN(CC)CC(=O)[O-] 8434AL [0,2,0,0,0,0|1,0,1]=4 270 B8R0.16 COC(CC(C)O)OC 6025AJ [0,2,0,0,0,0|1,0,1]=4 271 B8R0.16 CO\C(C=O)=C\N(C)C X9940 [0,2,0,0,0,0|1,0,1]=4 272 B8R0.19 CCC(C)NC(=O)CN 1865AD [0,2,0,0,0,0|2,0,0]=4 273 B8R0.19 CCN(C)CC(=O)NN 0866AD [0,2,0,0,0,0|2,0,0]=4 274 B8R0.19 COC(=O)C[C@H](O)CO 5051AC [0,2,0,0,0,0|1,0,0]=3 275 B8R0.19 COC(=O)\C=C(/C)OC 3885AE [0,2,0,0,0,0|0,0,2]=4 276 B8R0.24 CC(C)(C)NC(=O)CN 8528AE [0,2,0,0,0,0|2,0,0]=4 277 B8R0.24 COC(=O)CC(F)(F)F 6331AD [0,2,0,0,0,0|2,0,0]=4 278 B8R0.34 CCC(C)(O)CC(C)C 5937AL [0,2,0,0,0,0|1,0,1]=4 279 B8R0.34 COC(C)(C)CC(C)O 7818AF [0,2,0,0,0,0|1,0,1]=4 280 B8R0.34 CSC(C)(C)CC(C)=O U806 [0,2,0,0,0,0|1,0,0]=3 281 B8R0.27 CC(C(=O)O)C(F)(F)F 4925AB [0,2,0,0,0,0|2,0,0]=4 282 B8R0.27 CC(C)(C)[C@@H](N)C(=O)O X9026 [0,2,0,0,0,0|0,0,0]=2 283 B8R0.27 CC(C)(C)[C@H](N)C(=O)O V9295 [0,2,0,0,0,0|0,0,0]=2 284 B8R0.27 CC(C)(O)C(N)C(=O)O 5433AJ [0,2,0,0,0,0|0,0,0]=2 285 B8R0.27 N[C@H](C(=O)O)C(F)(F)F V1389 [0,2,0,0,0,0|2,0,0]=4 286 B8R0.27 O=C(O)C(F)C(F)(F)F 1569AE [0,2,0,0,0,0|2,0,0]=4 287 B8R0.33 CC(C)(C)CC(C)(C)O 5255AL [0,2,0,0,0,0|1,0,1]=4 288 B8R0.18 CC(C)=C(C#N)C(=O)O 5529AJ [0,2,0,0,0,0|0,0,2]=4 289 B8R0.18 CC(C)[C@@H](CN)C(=O)O 5651AC [0,2,0,0,0,0|0,0,0]=2 290 B8R0.18 CC(C)[C@H](CN)C(=O)O 0748AB [0,2,0,0,0,0|0,0,0]=2 291 B8R0.18 CC(C)[C@H](CN)C(=O)O 5355AA [0,2,0,0,0,0|0,0,0]=2 292 B8R0.18 CC(C)[C@H](NO)C(=O)O Q384 [0,2,0,0,0,0|0,0,0]=2 293 B8R0.18 CCC(C(=O)O)N(C)C 5509AD [0,2,0,0,0,0|1,0,0]=3 294 B8R0.18 CNC(C(=O)O)C(C)C Z5785 [0,2,0,0,0,0|0,0,0]=2 295 B8R0.18 CN[C@H](C(=O)O)[C@@H](C)O Z5815 [0,2,0,0,0,0|1,0,0]=3 296 B6R1.2 CC1=CCCC1 9313AJ [1,0,0,1,0,0|2,0,0]=4 297 B6R1.2 CC1=CCCO1 0728AQ [1,0,0,1,0,0|1,0,1]=4 298 B6R1.2 CC1CCNC1 X9461 [1,0,0,1,0,0|1,0,1]=4 299 B6R1.2 CC1CCOC1 6124AL [1,0,0,1,0,0|0,0,1]=3 300 B6R1.2 CC1COCO1 6593AL [1,0,0,1,0,0|1,0,1]=4 301 B6R1.2 ClC1=CCCC1 9304AJ [1,0,0,1,0,0|2,0,0]=4 302 B6R1.2 NC1=NCCO1 5489AL [1,0,0,1,0,0|2,0,0]=4 303 B6R1.2 NC1CCOC1 W9158 [1,0,0,1,0,0|1,0,1]=4 304 B6R1.2 N[C@H]1CCOC1 W4304 [1,0,0,1,0,0|1,0,1]=4 305 B6R1.2 OC1CNOC1 0177AF [1,0,0,1,0,0|2,0,0]=4 306 B6R1.2 S=C1NCCO1 1519AL [1,0,0,1,0,0|1,1,0]=4 307 B6R1.3 BrCCC1CC1 8486AH [1,0,0,1,0,0|1,0,1]=4 308 B6R1.3 CCCC1CO1 4468AL [1,0,0,1,0,0|1,0,1]=4 309 B6R1.3 ICCC1CC1 8514AH [1,0,0,1,0,0|1,0,1]=4 310 B6R1.3 NNCC1CC1 4780AJ [1,0,0,1,0,0|2,0,0]=4 311 B6R1.3 O=C=NC1CC1 X4805 [1,0,0,1,0,0|1,0,1]=4 312 B6R1.5 CN1CC(O)C1 8767AC [1,0,0,1,0,0|1,0,1]=4 313 B6R1.5 NC1CC(O)C1 3558AA [1,0,0,1,0,0|1,0,1]=4 314 B6R1.5 NC1CC(O)C1 Z3827 [1,0,0,1,0,0|1,0,1]=4 315 B6R1.10 O=S1(=O)CCC1 V6677 [1,0,0,1,0,0|1,0,1]=4 316 B6R1.11 CC(=O)C1CO1 3696AE [1,0,0,1,0,0|2,0,0]=4 317 B6R1.11 O=C(O)C1CN1 7766AB [1,0,0,1,0,0|1,0,0]=3 318 B8R1.3 CC1CCC(=O)NC1 3753AB [0,0,0,1,0,1|1,0,0]=3 319 B8R1.3 CC1CNC(=O)CO1 6453AJ [0,0,0,1,0,1|1,0,0]=3 320 B8R1.3 NC1CCC(=O)NC1 7736AA [0,0,0,1,0,1|2,0,0]=4 321 B8R1.3 N[C@@H]1CCC(=O)NC1 0145AA [0,0,0,1,0,1|2,0,0]=4 322 B8R1.3 N[C@H]1CCC(=O)NC1 0353AC [0,0,0,1,0,1|2,0,0]=4 323 B8R1.3 O=C1CC[C@@H](O)CN1 X8626 [0,0,0,1,0,1|2,0,0]=4 324 B8R1.3 O=C1CC[C@H](O)CN1 W4776 [0,0,0,1,0,1|2,0,0]=4 325 B8R1.23 CC1CC(C(=O)O)C1 3997AC [0,0,0,1,0,1|0,0,0]=2 326 B8R1.23 C[C@H]1C[C@@H](C(=O)O)C1 3996AC [0,0,0,1,0,1|0,0,0]=2 327 B8R1.23 NC1CC(C(=O)O)C1 2935AC [0,0,0,1,0,1|1,0,0]=3 328 B8R1.23 NC1CC(C(=O)O)C1 3481AA [0,0,0,1,0,1|1,0,0]=3 329 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 W8206 [0,0,0,1,0,1|1,0,0]=3 330 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 2936AC [0,0,0,1,0,1|1,0,0]=3 331 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 W8205 [0,0,0,1,0,1|1,0,0]=3 332 B8R1.35 N=C(N)SCC1CC1 3978AJ [0,0,0,1,0,1|2,0,0]=4 333 B8R1.35 O=C(O)C#CC1CC1 0479AQ [0,0,0,1,0,1|0,0,1]=3 334 B8R1.51 CC1(C)CC(=O)CS1 3715AB [0,0,0,1,0,1|1,0,0]=3 335 B8R1.51 CC1(C)CCC(=O)C1 V4062 [0,0,0,1,0,1|1,0,0]=3 336 B8R1.51 CC1(C)CNC(=O)O1 2855AL [0,0,0,1,0,1|0,0,0]=2 337 B8R1.51 CC1(C)COC(=O)C1 2579AL [0,0,0,1,0,1|1,0,0]=3 338 B8R1.51 CC1(C)COC(=S)N1 2578AL [0,0,0,1,0,1|1,1,0]=4 339 B8R1.51 CC1(C)OCC(=O)O1 5725AB [0,0,0,1,0,1|0,0,0]=2 340 B8R1.51 CC1COC(C)(C)O1 5088AL [0,0,0,1,0,1|1,0,1]=4 341 B8R1.77 CC1(C)CC1C(N)=O 5881AD [0,0,0,1,0,1|1,0,0]=3 342 B8R1.77 O=C(O)C1CC1(Cl)Cl 5151AE [0,0,0,1,0,1|2,0,0]=4 343 B8R1.77 O=C(O)C1CC1(F)Cl 2031AL [0,0,0,1,0,1|2,0,0]=4 344 B8R1.1 CCC1COC(=O)N1 5157AD [0,1,0,1,0,0|1,0,0]=3 345 B8R1.1 NCC1CCC(=O)N1 X3339 [0,1,0,1,0,0|2,0,0]=4 346 B8R1.1 O=C1CC(CO)CN1 7314AE [0,1,0,1,0,0|1,0,0]=3 347 B8R1.1 O=C1CCC(CO)C1 W1896 [0,1,0,1,0,0|1,0,0]=3 348 B8R1.1 O=C1CCC(CO)N1 9405AB [0,1,0,1,0,0|2,0,0]=4 349 B8R1.1 O=C1NCC(CO)O1 V7609 [0,1,0,1,0,0|2,0,0]=4 350 B8R1.1 OCC1CCC(O)C1 W1894 [0,1,0,1,0,0|1,0,1]=4 351 B8R1.4 CC1CC(=O)CCN1 1072AC [0,1,0,1,0,0|1,0,0]=3 352 B8R1.4 CC1CC(O)CCN1 1810AJ [0,1,0,1,0,0|1,0,1]=4 353 B8R1.4 CC1CCCC(=O)N1 6454AJ [0,1,0,1,0,0|2,0,0]=4 354 B8R1.4 CC1COCC(=O)N1 V7159 [0,1,0,1,0,0|1,0,0]=3 355 B8R1.4 CN1CCCC(=O)C1 9933AH [0,1,0,1,0,0|2,0,0]=4 356 B8R1.4 CN1CCCC(=O)C1 9934AH [0,1,0,1,0,0|2,0,0]=4 357 B8R1.4 C[C@@H]1CNCC(=O)N1 9027AH [0,1,0,1,0,0|2,0,0]=4 358 B8R1.4 C[C@@H]1COCC(=O)N1 3435AA [0,1,0,1,0,0|1,0,0]=3 359 B8R1.4 C[C@H]1COCC(=O)N1 Z8132 [0,1,0,1,0,0|1,0,0]=3 360 B8R1.4 NC1CCNC(=O)C1 X9664 [0,1,0,1,0,0|2,0,0]=4 361 B8R1.18 CC1CC(=O)NC1=O 2461AL [0,1,0,1,0,0|1,0,1]=4 362 B8R1.18 CC1CC(Br)C(=O)O1 1181AQ [0,1,0,1,0,0|2,0,0]=4 363 B8R1.18 O=C1OC(Cl)C(Cl)O1 2585AL [0,1,0,1,0,0|2,0,0]=4 364 B8R1.34 CC(=O)OC1CNC1 9055AE [0,1,0,1,0,0|2,0,0]=4 365 B8R1.34 O=C(O)C=C1CCC1 1680AJ [0,1,0,1,0,0|0,0,2]=4 366 B8R1.34 O=C(O)CC1CNC1 1241AJ [0,1,0,1,0,0|0,0,0]=2 367 B8R1.40 NCC(=O)NC1CC1 4993AH [0,1,0,1,0,0|2,0,0]=4 368 B8R1.50 CC1=NOC(=O)C1C W3412 [0,1,0,1,0,0|1,0,1]=4 369 B8R1.50 CC1CCC(=O)N1C 0337AQ [0,1,0,1,0,0|2,0,0]=4 370 B8R1.54 NC(C(=O)O)C1CC1 7918AA [0,1,0,1,0,0|0,0,0]=2 371 B8R2.18 OC1CC2CC2C1 4817AC [0,0,0,2,0,0|1,0,1]=4 372 B8R0.28 CC(=O)CCCN(C)C Y9101 [0,0,0,0,0,2|2,0,0]=4 373 B8R0.28 CC(=O)CCOC(C)C 6552AL [0,0,0,0,0,2|1,0,0]=3 374 B8R0.28 CC(C)CCOC(=O)Cl 6828AJ [0,0,0,0,0,2|1,0,0]=3 375 B8R0.28 CC(C)C\C=C\B(O)O X0620 [0,0,0,0,0,2|1,0,1]=4 376 B8R0.28 CC(C)NCCC(N)=O 6779AD [0,0,0,0,0,2|1,0,0]=3 377 B8R0.28 CN(C)C\C=C\C(=O)O 1119AQ [0,0,0,0,0,2|1,0,0]=3