Mercurial > repos > recetox > filter_compounds
comparison test-data/output_all.smi @ 0:72b687d21f65 draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/filter_compounds commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
| author | recetox |
|---|---|
| date | Tue, 22 Mar 2022 16:06:54 +0000 |
| parents | |
| children |
comparison
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| -1:000000000000 | 0:72b687d21f65 |
|---|---|
| 1 CC1=CC(=CC=C1SC)OP(=O)(NC(C)C)OCC | |
| 2 CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1 | |
| 3 CC(C)CC(O)CC(C)C | |
| 4 CC(C)=CCCC(C)=CCO | |
| 5 CCC(CNC1N=C(NC2C=CC(=CC=2)C2=NC3C=C(C=CC=3O2)C(C)(C)CC)N=C(NC2C=CC(=CC=2)C2=NC3C=C(C=CC=3O2)C(C)(C)CC)N=1)CCCC | |
| 6 CC1C=CC2=C(N=1)N(CC)C=C(C(O)=O)C2=O | |
| 7 CC(C)NC1=NC(Cl)=NC(NC(C)C)=N1 | |
| 8 OC1C=CC(=CC=1)C(O)=O | |
| 9 OC1=CC=CC2=CC=CC=C21 | |
| 10 OCCCl | |
| 11 NC1C=CC(=CC=1)NC1C=CC=CC=1 | |
| 12 OCC(Cl)CCl | |
| 13 CC1=CN=C(CC)C=N1 | |
| 14 CCOC(=O)C1C=CC(=CC=1)N1C(=O)C2=CC=C3C4=C2C(=CC=C4C(=O)N(C2C=CC(=CC=2)C(=O)OCC)C3=O)C1=O | |
| 15 NC(CO)(CO)CO | |
| 16 [Na+].CC1=CC(N=NC2C=CC(=CC=2)S([O-])(=O)=O)=C(N)C=C1N | |
| 17 Cl.Cl.COC(=O)C1C(C(C(=O)OCCN2CCN(CC2)C(C2C=CC=CC=2)C2C=CC=CC=2)=C(C)NC=1C)C1C=C(C=CC=1)[N+]([O-])=O | |
| 18 CC(C)C1=CC(=C(C(=C1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O | |
| 19 CCC=CCCO | |
| 20 O=C(C=CC=CC1=CC2OCOC=2C=C1)N1CCCCC1 | |
| 21 COC1(C)CC(OC2C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC3OC(C)CC(C3O)N(C)C)C2C)OC(C)C1O.CCCCCCCCCCCCCCCCCC(O)=O | |
| 22 CC1C=CC=CC=1O | |
| 23 CCOC(=O)C1CCC(CC1)C(=O)OCC | |
| 24 [Na+].O=C[CH-]C=O | |
| 25 O=C1NSC2C=CC=CC=21 | |
| 26 OC1C=CC2C=CC=CC=2C=1N=NC1C=CC=CC=1 | |
| 27 CC=CC1=CC=C(C=C1)OC | |
| 28 CC(C)(C)C(O)C(CC1=CC=C(Cl)C=C1)N1C=NC=N1 | |
| 29 CSCC(C=O)=CC1C=CC=CC=1 | |
| 30 CCCOC(=O)C1C=NC(=CC=1)C(=O)OCCC | |
| 31 CC1(C)CC2C1CCC1(C)OC1CCC2=C | |
| 32 OC1=CC=C(Cl)C=C1CC1C=CC=CC=1 | |
| 33 CC(C)(O)C=C | |
| 34 ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl | |
| 35 CC(=O)OCC=C | |
| 36 CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CC1C=CC=CC=1)C(C)CC)C(O)=O | |
| 37 Cl.OCCNC1=CC2OCOC=2C=C1 | |
| 38 OCCOCCOCCO | |
| 39 [Na+].[O-]C1C(OC(=O)C=1O)C(O)CO | |
| 40 CC(C)C1CCC(C)CC1C(=O)NCC(=O)OCC | |
| 41 NCCC1=CC=C(O)C=C1 | |
| 42 CC1=CCC(CC1=O)C(C)=C | |
| 43 S=C1NCCN1 | |
| 44 COC(=O)OC1CCCC=CCC1 | |
| 45 CC1C=C(N)C(C)=CC=1C | |
| 46 CC(CCC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC21C | |
| 47 COP(=O)(NC)OC1C=CC(=CC=1Cl)C(C)(C)C | |
| 48 CC1=CC2C=CC=NC=2C=C1 | |
| 49 [Na+].[O-]S(=O)(=O)C1=CC2C=CC(O)=C(N=NC3C=CC=CC=3)C=2C=C1 | |
| 50 ClC(Cl)C(Cl)(Cl)Cl | |
| 51 OC(=O)C1C(C2CCC1O2)C(O)=O | |
| 52 CC(CC1C=CC(=CC=1)C(C)(C)C)CN1CC(C)OC(C)C1 | |
| 53 CC(C)CCCC(C)(C)O | |
| 54 [Na+].[Na+].[Na+].[Na+].[O-]C([O-])=O.[O-]C([O-])=O.OO.OO.OO | |
| 55 ClC1(Cl)C2(Cl)C3CC(Cl)C(Cl)C3C1(Cl)C(Cl)=C2Cl | |
| 56 CCCCCC1=CC=CC(=O)O1 | |
| 57 [O-][N+](=O)C1=CC=C(C=NN2CC(=O)NC2=O)O1 | |
| 58 BrC1C(Br)=C(Br)C(Br)=C(Br)C=1Br | |
| 59 [Na+].CCC([O-])=O | |
| 60 NC(=O)CCC(N)C(O)=O | |
| 61 CC1C=C(C=C(C)C=1N(C)C)OC(=O)NC | |
| 62 CCOC(=O)C(C)C | |
| 63 CC(C)C1=CC=C(CC(C)C=O)C=C1 | |
| 64 CC(C)C12CC1C(C)C(=O)C2 | |
| 65 CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CC1C=CC=CC=1)C(C)CC)C(O)=O | |
| 66 CCCC(=O)OCCC(C)C | |
| 67 [Cl-].COC1=CC(N=NC2=CC(=CC=C2)[N+](C)(C)C)=C(C=C1N)OC | |
| 68 CN1CCCC1=O | |
| 69 CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CC1C=CC=CC=1)C(C)CC)C(O)=O | |
| 70 [Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(O)=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC | |
| 71 ClC1C=CC=CC=1C1N=NC(=NN=1)C1C=CC=CC=1Cl | |
| 72 CCC1C=CC=C(O)C=1 | |
| 73 CC(NC)C(O)C1C=CC=CC=1.CC(NC)C(O)C1C=CC=CC=1.OS(O)(=O)=O | |
| 74 CC(=O)OC1CCCCC1C(C)(C)C | |
| 75 [Na+].[Na+].CC1C=C(N=NC2=C(O)C=CC3C=C(C=CC=32)S([O-])(=O)=O)C(=CC=1S([O-])(=O)=O)OC | |
| 76 COC(=O)OCC | |
| 77 CCOP(=S)(OC1C=CC(=CC=1)[N+]([O-])=O)C1C=CC=CC=1 | |
| 78 COC1C=CC(=CC=1N)NCCO | |
| 79 CC1CCCC(C)(C)C=1C=CC(C)=CC=CC(C)=CCO | |
| 80 NCCO.[O-][N+](=O)C1=CC(Cl)=C(C=C1)NC(=O)C1C=C(Cl)C=CC=1O | |
| 81 CC=CC1=CC=C(C=C1)OC | |
| 82 CCSC(=O)N1CCCCCC1 | |
| 83 CC(C)CCCC(C)CC#N | |
| 84 NC1C=CC(=CC=1)N=NC1C=CC(=CC=1)N(CCO)CCO | |
| 85 CC1CC2C(C(=O)O1)=C(O)C(=CC=2Cl)C(=O)NC(CC1C=CC=CC=1)C(O)=O | |
| 86 CC(CO)C1C=CC=CC=1 | |
| 87 CN(C)C(=O)NC1=CC(=CC=C1)C(F)(F)F | |
| 88 CC(C)N(C(=O)CCl)C1C=CC=CC=1 | |
| 89 Cl.NC1C=CC(=CC=1[N+]([O-])=O)N(CCO)CCO | |
| 90 CCSC(=O)N(CC(C)C)CC(C)C | |
| 91 OCC(=O)CO | |
| 92 CC(N)=O | |
| 93 CC(C)(C)C1=CC(CCC(=O)NNC(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C | |
| 94 Cl.NC(CCC(O)=O)C(O)=O | |
| 95 CO | |
| 96 CC(Cl)CCl | |
| 97 CCCCCCCCOC(C)=O | |
| 98 CC(COC(=O)C1C=CC=CC=1)OC(=O)C1C=CC=CC=1 | |
| 99 CC(=CC1C(C)=CCCC1(C)C)C(C)=O | |
| 100 CCNC1=CC(=CC(Cl)=C1O)[N+]([O-])=O | |
| 101 COC(=O)NS(=O)(=O)C1C=CC(N)=CC=1 | |
| 102 CC=C(C)C1CCC(C)(C)O1 | |
| 103 N#CC1=CC(Br)=C(O)C(Br)=C1 | |
| 104 C=C(Cl)Cl | |
| 105 CCCC1=CC2OCOC=2C=C1 | |
| 106 CCCCCC(C=O)=CC1C=CC=CC=1 | |
| 107 CC(=O)OC(C)(C)C | |
| 108 COC(=O)NC1NC2C=CC=CC=2N=1 | |
| 109 CC1(C=C)OC(=O)N(C2C=C(Cl)C=C(Cl)C=2)C1=O | |
| 110 CN1C2N=CN(C)C=2C(=O)NC1=O | |
| 111 CCOC(=O)C(C)C=C=C | |
| 112 CC1=CC(=CC=C1N=NC1C=CC(=CC=1)[N+]([O-])=O)N(CCO)CCO | |
| 113 COP(=S)(OC)SCN1N=NC2C=CC=CC=2C1=O | |
| 114 NC1C(Cl)=C(N=C(Cl)C=1Cl)C(O)=O | |
| 115 CC1C=CC=C(CC)C=1N(C(C)COC)C(=O)CCl | |
| 116 CC1C2=CC=CC=C2OC=1C(C)=O | |
| 117 CC1C=NC=CC=1 | |
| 118 COP(=O)(OC(=CCl)C1=CC(Cl)=C(Cl)C=C1Cl)OC | |
| 119 CC(C)=CC1C(C(=O)OCN2C(=O)C3CCCCC=3C2=O)C1(C)C | |
| 120 OC1C=CC=CC=1 | |
| 121 CCCCCC(=O)OCC=C | |
| 122 C=CC1(CC=CCC1)C=O | |
| 123 CN1C=C(C(=O)C(=C1)C1C=CC=CC=1)C1=CC(=CC=C1)C(F)(F)F | |
| 124 OC1=CC(O)=C(Cl)C=C1 | |
| 125 CC(=O)C(C)C(=C)C(C)C(C)(C)C | |
| 126 C=CCCCCCCCCC(O)=O | |
| 127 OC(C(=O)C1C=CC=CC=1)C1C=CC=CC=1 | |
| 128 CC1C(C)(C)C2CCC3CC(C)(C)OC3C2C1(C)C | |
| 129 CCCCC(COC(=O)C1C=CC=CC=1C(=O)OCC(CCCC)CC)CC | |
| 130 ClC(Br)Br | |
| 131 CC(C)O | |
| 132 CCCCCCCCCCCCCC(=O)OC | |
| 133 ClCCl | |
| 134 C=C(C1CCCCC1)C(=O)CCC=C | |
| 135 CC1(C)C(=O)N(CO)C(=O)N1CO | |
| 136 CC1CCCC(C)(C)C=1C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=O | |
| 137 C1=CC=CC=N1 | |
| 138 OC(CO)CO | |
| 139 Cl.Cl.NC1=CC(CC2C=C(N)C=CC=2O)=C(O)C=C1 | |
| 140 CCOC(=O)C(CC(=O)OCC)SP(=O)(OC)OC | |
| 141 CC1CC(=O)CCCCCCCCCCCC1 | |
| 142 O=CC1=CC=CO1 | |
| 143 CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C | |
| 144 CNC(=O)ON=CC(C)(C)SC | |
| 145 NC1=CC(=C(N)C=C1)[N+]([O-])=O | |
| 146 [Na+].[O-]S(=O)(=O)NC1CCCCC1 | |
| 147 CC(=O)CCC1C=CC=CC=1 | |
| 148 CCP(=S)(OCC)SC1C=CC=CC=1 | |
| 149 COC1C=CC(CC=C)=CC=1OC | |
| 150 COCN(C(=O)CCl)C1C(CC)=CC=CC=1CC | |
| 151 C1=C(C=CC2C=CC=CC=21)NC1C=CC=CC=1 | |
| 152 OC1C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(OC(OC2CO)C1O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O | |
| 153 [Na+].[O-]C(=O)CF | |
| 154 CCCCOC(C)=O | |
| 155 CCOC(=O)C1C=CC=CC=1C(=O)OCC | |
| 156 OC1C=CC(Cl)=CC=1Cl | |
| 157 C1COCCN1 | |
| 158 SC1=CC2C=CC=CC=2C=C1 | |
| 159 [Na+].[Na+].NC1C=C(C=C2C=C(C(N=NC3C=CC=CC=3)=C(O)C2=1)S([O-])(=O)=O)S([O-])(=O)=O | |
| 160 CCC12CC3CC1C2C3OC | |
| 161 CCCC1=CC=C(C=C1)OC | |
| 162 CC(Cl)(Cl)Cl | |
| 163 CC(C)OC(=O)C(O)(C1C=CC(Cl)=CC=1)C1C=CC(Cl)=CC=1 | |
| 164 ClCCCl | |
| 165 CC(O)=O | |
| 166 CC(C)(Cl)OC(C)(C)Cl | |
| 167 O=C(OC(COC(=O)C1C=CC=CC=1)COC(=O)C1C=CC=CC=1)C1C=CC=CC=1 | |
| 168 CCN(CC)C(=S)SSC(=S)N(CC)CC | |
| 169 C=CC(N)=O | |
| 170 CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC | |
| 171 CC(C)(CC)C1CCC(CC1)OCC | |
| 172 CCOC(=O)CC1(C)OCCO1 | |
| 173 CC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O | |
| 174 CCCCCCC(C=O)=CC1C=CC=CC=1 | |
| 175 Cl.CC1N=CC(CO)=C(CO)C=1O | |
| 176 CC1CCC(CC=1)C(C)(C)OC(C)=O | |
| 177 CC(C)C1CCC(C)CC1=O | |
| 178 CC(C)(O)CCCC1CCC(CC=1)C=O | |
| 179 Cl.NC1=C(Cl)C(O)=CC=C1Cl | |
| 180 Cl.COC1C=CC2N=CC=C(C(O)C3CC4CCN3CC4C=C)C=2C=1 | |
| 181 CC(C)(C#N)OC1OC(CO)C(O)C(O)C1O | |
| 182 CC(=O)C1C=CC=CN=1 | |
| 183 [Cl-].C[N+](C)(C)C1=CC2C(N=NC3C=CC=CC=3OC)=C(O)C=CC=2C=C1 | |
| 184 CC1C=C(C=CC=1)N(CC)C(=O)CC | |
| 185 CBr | |
| 186 C=CC#N | |
| 187 [O-][N+](=O)C1C=C(C=CC=1NCCO)OCC(O)CO | |
| 188 CC1(C)C2CCC1(C)C(=O)C2=CC1C=CC=CC=1 | |
| 189 OCCOCCO | |
| 190 OC1C=CC=CC=1C(O)=O | |
| 191 CC=O | |
| 192 O=C1CCCCCN1 | |
| 193 CC(C)OC(=O)NC1C=CC=CC=1 | |
| 194 CC(C)CCO | |
| 195 COP(=S)(OC1C=CC(=CC=1)[N+]([O-])=O)OC | |
| 196 C1=CC=CC2NN=NC=21 | |
| 197 COC(=O)NC1NC2=CC(=CC=C2N=1)SC1C=CC=CC=1 | |
| 198 CCCCCCCCC(O)=O | |
| 199 CC(=O)NC1=CC(N)=C(C=C1)OCC | |
| 200 C=CCCCCCCCCC=O | |
| 201 O=C(OCC1C=CC=CC=1)C1C=CC=CC=1 | |
| 202 C1OC1C1C=CC=CC=1 | |
| 203 CN(C)C1C=CC=CC=1 | |
| 204 NC1C=C(O)C=CC=1 | |
| 205 CCC1CCC(=O)C=1O | |
| 206 [Na+].[O-]C(=O)CNCO | |
| 207 [Na+].NC1C=C(C=C(C=1[O-])[N+]([O-])=O)[N+]([O-])=O | |
| 208 CC1CC(=O)OC1CCCCCC | |
| 209 OC1=CC(O)=CC=C1 | |
| 210 [O-][N+](=O)C1=CC(O)=CC=C1NCCCO | |
| 211 CC(C)(C)C(=O)C(OC1C=CC(Cl)=CC=1)N1C=NC=N1 | |
| 212 CC1=CC(C)=C(C=C1)C(C)=O | |
| 213 CC1=CC=C(C=C1)C=C | |
| 214 CC1N=CSC=1CCO | |
| 215 [Na+].[Na+].CC1=CC(=C(C=C1)NC1=CC=C(NC2=CC=C(C)C=C2S([O-])(=O)=O)C2=C1C(=O)C1=CC=CC=C1C2=O)S([O-])(=O)=O | |
| 216 COC(=O)OC | |
| 217 CC(C)C12CC1C(C)C(=O)C2 | |
| 218 CC(C)=CC=O | |
| 219 [O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O | |
| 220 CC(CO)C1CCC(C)(C)C23CC(CC2)C(C)(C)C3=1 | |
| 221 CNC1C=CC(=CC=1[N+]([O-])=O)N(CCO)CCO | |
| 222 CCCCCCCOC(=O)C1C=CC(O)=CC=1 | |
| 223 [Cl-].C[N+](C)(C)C1C=C2C(N=NC3=CC(=C(N)C=C3)[N+]([O-])=O)=C(O)C=CC2=CC=1 | |
| 224 O.O.O.CC(N)(CC1=CC(O)=C(O)C=C1)C(O)=O.CC(N)(CC1=CC(O)=C(O)C=C1)C(O)=O | |
| 225 CCCCCCC(O)=O | |
| 226 COC(N)=O | |
| 227 [K+].CC=CC=CC([O-])=O | |
| 228 C1N2CN3CN1CN(C2)C3 | |
| 229 CC1C2=CC=C(C=C2OC(=O)C=1Cl)OP(=S)(OCC)OCC | |
| 230 CC(CC1CC(O)=C(C(=O)C1)C(CCC)=NOCC)SCC | |
| 231 COC(=O)C1C=CC=CC=1O | |
| 232 NC1C=CC(O)=CC=1[N+]([O-])=O | |
| 233 [Br-].[Br-].C1C[N+]2=CC=CC=C2C2C=CC=C[N+]=21 | |
| 234 OC1OCC=C2OC(=O)C=C21 | |
| 235 CCCC1COC(CN2C=NC=N2)(O1)C1=CC=C(Cl)C=C1Cl | |
| 236 CC1(C)C2CCC(C)C32CC1C(C)(O)CC3 | |
| 237 COC(=O)C1C=CC=CC=1N | |
| 238 CC1=CC(CCCOP2OC3C(=CC(=CC=3C3=CC(=CC(=C3O2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C | |
| 239 CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C=O)OC(C)=O | |
| 240 COP(=O)OC | |
| 241 C(C1=CC=CO1)N1C=CC=C1 | |
| 242 CNC1C=CC=CC=1C(=O)OC | |
| 243 CCCCCC(=O)OCC | |
| 244 O.[K+].[K+].[K+].[O-]C(=O)C(O)(CC([O-])=O)CC([O-])=O | |
| 245 OC1C=C2C=C(O)C=CC2=CC=1 | |
| 246 CC(CCO)CCC=C(C)C | |
| 247 CCCCOC(=O)C1C=CC=CC=1C(=O)OCC1C=CC=CC=1 | |
| 248 CCCCC(C)O | |
| 249 CCCCNC(=O)OCC#CI | |
| 250 CC(=NOC(=O)NC)SC | |
| 251 NC1=CC(N)=C(C=C1)OCCCOC1C=CC(N)=CC=1N | |
| 252 CP(=O)(OC)OC | |
| 253 CC1COC(=O)O1 | |
| 254 CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(O1)C(C)=C(C)C(OC(C)=O)=C2C | |
| 255 CC1C=C(O)C=CC=1C | |
| 256 C=CC(=O)NCO | |
| 257 [Na+].[Na+].[Na+].[O-]S(=O)(=O)C1=CC2C=C(C=CC=2C(N=NC2=CC=C(C3C=CC=CC=32)S([O-])(=O)=O)=C1O)S([O-])(=O)=O | |
| 258 CC1C=CC=C(C)C=1O | |
| 259 CC1CCC(CC=1)C(C)=C | |
| 260 OC(=O)CBr | |
| 261 CC1(C)C(C)C(C)(C)C2C=C3COCC(C)C3=CC1=2 | |
| 262 ClC1C=CC(Cl)=CC=1 | |
| 263 CC(C)C1CCC(C)CC1O | |
| 264 NC(CS)C(O)=O | |
| 265 CC(OC(C)(C)CC)C(=O)OCCC | |
| 266 CC1C=C(O)C=C(C)C=1Cl | |
| 267 C1C(N=C2SCCN21)C1C=CC=CC=1 | |
| 268 CN(C=NC1=CC=C(C)C=C1C)C=NC1=CC=C(C)C=C1C | |
| 269 CC1CC=CCCCCCCCCCC(=O)C1 | |
| 270 CC1(C)C(C1C=C(Cl)C(F)(F)F)C(=O)OCC1C=CC=C(C2C=CC=CC=2)C=1C | |
| 271 CC(O)CCO | |
| 272 COC1C2OC=CC=2C=C2C=CC(=O)OC2=1 | |
| 273 OC(=O)COC1C=CC(Cl)=CC=1Cl | |
| 274 CCCCCCCCCCCCCCCC(=O)OC | |
| 275 [Cl-].C[N+]12CN3CN(C1)CN(C2)C3 | |
| 276 C1=CNC2=CC=CC=C21 | |
| 277 CC(C)(C)C1C=CC(=CC=1)C(O)=O | |
| 278 CCCCCCCCC=CCCCCCCCC(=O)OCC | |
| 279 CCCCCC=CC=CC=O | |
| 280 CC(C)(C)C1=CC=C(C=C1)OC1CCCCC1OS(=O)OCC#C | |
| 281 CC1=CC2=CC=CC=C2C=C1 | |
| 282 NC1CCCCC1 | |
| 283 NC(=N)NCCCC(N)C(O)=O | |
| 284 CCCCCCCCCCCCO | |
| 285 [Na+].[O-]C(=O)C1C=C(C=CC=1[N+]([O-])=O)OC1C=CC(=CC=1Cl)C(F)(F)F | |
| 286 [Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C | |
| 287 CCCCOC(=O)C1C=CC=CC=1C(=O)OCCCC | |
| 288 [Na+].[Na+].[O-]S(=O)(=O)C1=CC=C(N=NC2C=C(C3C=CC=CC=3C=2O)S([O-])(=O)=O)C2C=CC=CC=21 | |
| 289 [Na+].[O-]C1C(OC(=O)C=1O)C(O)CO | |
| 290 OC(=O)C(O)(C1C=CC(Cl)=CC=1)C1C=CC(Cl)=CC=1 | |
| 291 CNC(=O)CSP(=S)(OC)OC | |
| 292 CN(C)NC(=O)CCC(O)=O | |
| 293 ClC1=CC=CC=C1NC1N=C(Cl)N=C(Cl)N=1 | |
| 294 [K+].CC1=CC(=O)[N-]S(=O)(=O)O1 | |
| 295 NC(N)=O.NC(N)=O.OS(O)(=O)=O | |
| 296 CC(C)C(=O)OCC(C)C | |
| 297 [NH4+].CC1(C)C2CCC3(C)C(C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C([O-])=O)C2(C)CCC1OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O | |
| 298 Cl.CN(C)C(C)CN1C2=CC=CC=C2SC2C=CC=CC1=2 | |
| 299 NC(CO)C(O)=O | |
| 300 OCC(O)C(O)C(O)C(O)C=O | |
| 301 CC(=O)OCCC1C=CC=CC=1 | |
| 302 OC1C=CC(O)=CC=1 | |
| 303 OCC(O)=O | |
| 304 CC1C=CC(C)=C(O)C=1C | |
| 305 [Cl-].CC1=NN(C(=O)C1N=NC1=CC(=CC=C1)[N+](C)(C)C)C1C=CC=CC=1 | |
| 306 C=CCCCCCCCC=CCC#N | |
| 307 CCOC(=O)C1C=COC=1C1C=CC=CC=1 | |
| 308 CC(C)C(O)(C1C=NC=NC=1)C1C=CC(=CC=1)OC(F)(F)F | |
| 309 CC(C)CC(O)=O | |
| 310 ClC1C=CC=CC=1 | |
| 311 CC(=O)OC1CCC(CC1)C(C)(C)C | |
| 312 C1CC2=CC=CC3=CC=CC1=C23 | |
| 313 NC1=CC=C(C=C1)N(CCO)CCO.OS(O)(=O)=O | |
| 314 [Na+].CC(O)=O.CC([O-])=O | |
| 315 CCOC(=O)CCCCCCCCC(=O)OCC | |
| 316 CCSCCSP(=S)(OCC)OCC | |
| 317 CC1=CCC(CC=C(CO)CC)C1(C)C | |
| 318 O.O.O.[K+].[K+].[O-]C([O-])=O | |
| 319 CC(=C)C(=O)OCCCC | |
| 320 ClC(Cl)(Cl)C(Cl)(Cl)Cl | |
| 321 CC(C)CCCCCCOC(=O)C1C=CC=CC=1C(=O)OCCCCCCC(C)C | |
| 322 [Cl-].[Cl-].C[N+]1C=CC(=CC=1)C1C=C[N+](C)=CC=1 | |
| 323 CC1C=CC(=CC=1)OC | |
| 324 CC1=CC=CC(=C1N)[N+]([O-])=O | |
| 325 CC1CC=CC=CC=CC=CC(CC2OC(O)(CC(O)C2C(O)=O)CC(O)CC2OC2C=CC(=O)O1)OC1OC(C)C(O)C(N)C1O | |
| 326 COC(=O)C1C=CC(O)=CC=1 | |
| 327 CCCCCCCCCCCCCCC1C(=O)OC1=CCCCCCCCCCCCCCC | |
| 328 [Na+].NC(CCC(O)=O)C([O-])=O | |
| 329 CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CC1C=CC=CC=1)C(C)CC)C(O)=O | |
| 330 [Na+].[Na+].[O-]P([O-])(=O)OCC1OC(C(O)C1O)N1C=NC2=C1NC=NC2=O | |
| 331 CC1=CCC(CC1=O)C(C)=C | |
| 332 COC1=CC2C(C=C1)=NC=CC=2CC1CC2CCN1CC2C=C | |
| 333 CCCN(CCC)S(=O)(=O)C1C=CC(=CC=1)C(O)=O | |
| 334 O=C1CCCCCCCCCCCCCCC1 | |
| 335 CC1C=CC(O)=C(C=1)OCC | |
| 336 C1=CC=CC2C=CC=CC=21 | |
| 337 CC1CCC(CC=1)C(C)CC1CCCC1=O | |
| 338 OC(=O)C1=CC2=C(C=C1)N=C1C=CC=CN1C2=O | |
| 339 CC1C2CC3CC1CC(C2O)C3=C | |
| 340 O=C1CCCOC(=O)CCCCCCCCCC1 | |
| 341 C=CC1C=CC=CC=1 | |
| 342 NCCN | |
| 343 CCCC(=O)OCCCC | |
| 344 CC1OC=CC=1SSCCC | |
| 345 CCNC1N=C(NC(C)(C)C)N=C(N=1)SC | |
| 346 CC(CCl)OC(C)CCl | |
| 347 OC(=O)C(O)C(O)C(O)=O | |
| 348 NC1C=CC=CC=1C(=O)OCC=CC1C=CC=CC=1 | |
| 349 CC1=CC(C)=NN1CO | |
| 350 CC(C)=CCCC(C)=CCCC(C)=CCO | |
| 351 CC(=C)C1CC2(C)C(C)CC(=O)C=C2CC1 | |
| 352 CC1=C(C=CN=C1CS(=O)C1NC2C=CC=CC=2N=1)OCC(F)(F)F | |
| 353 ClCC1CO1 | |
| 354 CCCC(=O)OCC=C | |
| 355 CCC1=CC=C(CC(C)(C)C#N)C=C1 | |
| 356 O=C1CCCCCCCC=CCCCCCC1 | |
| 357 OC(CO)C(O)C(O)C(O)CO | |
| 358 CC(C)OC1C=C(C=CC=1)NC(=O)C1C=CC=CC=1C(F)(F)F | |
| 359 CC(C)NCC(O)COC1=CC=CC2NC3=CC=CC=C3C1=2 | |
| 360 [Na+].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O | |
| 361 CCCC1CC(C)(CCO1)OC(C)=O | |
| 362 CCN(CCO)C1=CC(=C(C=C1)NCCO)[N+]([O-])=O | |
| 363 [Na+].[Na+].[O-]C1C(Br)=C2OC3C(=CC(Br)=C([O-])C=3Br)C3(OC(=O)C4=C3C(Cl)=C(Cl)C(Cl)=C4Cl)C2=CC=1Br | |
| 364 C(OCC1C=CC=CC=1)C1C=CC=CC=1 | |
| 365 CC(=O)NC1C=CC=CC=1 | |
| 366 C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 | |
| 367 CC1CCC(=O)O1 | |
| 368 CC1C=CC=CC=1 | |
| 369 CCN(CCCNC(=O)CN1N=CC(=C1C1C=CC=CC=1)C1C=CC=CC=1)CC | |
| 370 CN(C)CCCN1C2=CC=CC=C2SC2C=CC(Cl)=CC1=2 | |
| 371 NS(=O)(=O)C1=CC2=C(C=C1Cl)NCNS2(=O)=O | |
| 372 CCOP(OC1=C(C=C(C=C1C)C(C)(C)C)C(C)(C)C)OC1=C(C=C(C=C1C)C(C)(C)C)C(C)(C)C | |
| 373 CC#N | |
| 374 CCOC(=O)C1C=CC(O)=CC=1 | |
| 375 CC(=O)OCC1=CC=C(C=C1)OC | |
| 376 CC(C)(C)C1C=C(CCC(=O)OCCOCCOCCOC(=O)CCC2C=C(C)C(O)=C(C=2)C(C)(C)C)C=C(C)C=1O | |
| 377 CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O | |
| 378 CC(C)C(N)C(O)=O | |
| 379 CC(C)C1CCC(CO)CC1 | |
| 380 CCOP(=S)(OC1C=CC(=CC=1)[N+]([O-])=O)OCC | |
| 381 [Na+].[Na+].[O-]S(=O)(=O)C1=CC2=C(C=C1)NC(=C1NC3C=CC(=CC=3C1=O)S([O-])(=O)=O)C2=O | |
| 382 CCCC(O)=O | |
| 383 OC(=O)CC1NC(=O)C(CC2C=CC=CC=2)NC1=O | |
| 384 CC1OC(CC(C)O1)OC(C)=O | |
| 385 CNC(=O)ON=CC(C)(C)S(C)(=O)=O | |
| 386 O=CC=O | |
| 387 [Na+].[Na+].[Na+].[O-]C(=O)C(O)(CC([O-])=O)CC([O-])=O | |
| 388 N#CC(Cl)(Cl)Cl | |
| 389 OC(=O)CNCP(O)(O)=O | |
| 390 C#CCO | |
| 391 CC1C(C)OC(=O)C=1O | |
| 392 CC1(C)CCCC(=C)C1C(=O)OC | |
| 393 NC(CC1=CNC2C=CC=CC=21)C(O)=O | |
| 394 CC1(C)COC2(CCCC2)OC1C(C)C | |
| 395 Cl.Cl.CC1C(N)=CC=CC=1N | |
| 396 CCCCCC(O)CC | |
| 397 N#CCCC(Br)(CBr)C#N | |
| 398 CC1=CC=C(N)C(Cl)=C1O | |
| 399 CC1(C)CCCC(C)(OC(C)=O)C21CCC(C)O2 | |
| 400 CC(O)C(C)SC(C)C(C)S | |
| 401 COC1C=CC(CC=C)=CC=1 | |
| 402 Cl.Cl.Cl.Cl.NC1C=CC(=CC=1)N(CC(O)CN(CCO)C1C=CC(N)=CC=1)CCO | |
| 403 CNC(=O)ON=C(SC)C(=O)N(C)C | |
| 404 CC1=CCCC(C)(C)C1C=CC(C)=O | |
| 405 O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl | |
| 406 O=S1(=O)CC=CC1 | |
| 407 O=C1OCC2C=CC=CC=21 | |
| 408 CC(CCC1C=CC=CC=1)=CC#N | |
| 409 [Na+].CCC(COC(=O)CC(C(=O)OCC(CCCC)CC)S([O-])(=O)=O)CCCC | |
| 410 COC(=O)C1C=CC(=CC=1)C(=O)OC | |
| 411 CC1(C)C(C1C(=O)OC(C#N)C1C=CC=C(C=1)OC1C=CC=CC=1)C(Br)C(Br)(Br)Br | |
| 412 COC1C=CC=CC=1C=O | |
| 413 CCCCCC=CC=CC=O | |
| 414 [Na+].[Na+].[Na+].[O-]S(=O)(=O)C1=CC2C=CC(O)=C(N=NC3=CC=C(C4C=CC=CC=43)S([O-])(=O)=O)C=2C(=C1)S([O-])(=O)=O | |
| 415 CN1C(=O)C2=C(N=CN2C)N(C)C1=O | |
| 416 CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CC1C=CC=CC=1)C(C)CC)C(O)=O | |
| 417 CC(C)(C)C1C=C(O)C(O)=CC=1 | |
| 418 CC(C)CC(=O)CC(C)C | |
| 419 CC=CC=CC=O | |
| 420 [Cl-].C[N+](C)(CCCCCCCCCC)CCCCCCCCCC | |
| 421 CCCCNC(=O)N1C(NC(=O)OC)=NC2=CC=CC=C12 | |
| 422 C=O | |
| 423 CC1=CC(=NC(=N1)C(C)C)OP(=S)(OCC)OCC | |
| 424 CCOC(=C)C1C(C)(C)CC(=O)CC1(C)C | |
| 425 NC(=S)NNC(N)=S | |
| 426 CC(=O)OC(C1C=CC=CC=1)C(Cl)(Cl)Cl | |
| 427 CCCCCC#CC(=O)OC | |
| 428 OC(=O)CCl | |
| 429 COC1=CC=C2CC3C4C=CC(O)C5OC1=C2C45CCN3C | |
| 430 [Na+].CC(O)=O.CC([O-])=O | |
| 431 [Na+].[Na+].NC1NC2=C(N=CN2C2OC(COP([O-])([O-])=O)C(O)C2O)C(=O)N=1 | |
| 432 COC1=CC(=CC=C1OC(=O)C(C)C)C=O | |
| 433 C=CCNC1C=CC(N)=CC=1[N+]([O-])=O | |
| 434 C1=CC=C2C=CC=C3C2=C1C1=CC=CC=C31 | |
| 435 CCCCCCCCCCCCCCCCCC(=O)OCCCC | |
| 436 CCCCCCCCO | |
| 437 O=CC=CC1C=CC=CC=1 | |
| 438 CC(C)(C)C1=CC(C)=CC(=C1OP1OCC2(COP(OC3C(=CC(C)=CC=3C(C)(C)C)C(C)(C)C)OC2)CO1)C(C)(C)C | |
| 439 OC1=CC2CCNC=2C=C1O | |
| 440 CNC1C=C(C=CC=1[N+]([O-])=O)OCCO | |
| 441 CC1C(C)(C)C2CCCC3OC(C)(C)CC23C1(C)C | |
| 442 NC1N=C(N)C(N)=C(N=1)OS(O)(=O)=O | |
| 443 OC(=O)C1C=NC=CC=1 | |
| 444 CCOC=O | |
| 445 OC(=O)CCSCCC(O)=O | |
| 446 CC=C1CC2CC1C1CCC(=O)OC12 | |
| 447 COC1C=C(C=CC=1CNC(=O)C(=O)NCCC1C=CC=CN=1)OC | |
| 448 CC(C)=CCCC(C)=CC#N | |
| 449 CCC(CN1C(=O)C2C(C3CC2C=C3)C1=O)CCCC | |
| 450 CCOC(=O)C=CC1C=CC=CC=1 | |
| 451 CC(O)C(C)(C)C=CC1CC=C(C)C1(C)C | |
| 452 OC(=O)C1CCC(CC1)C(O)=O | |
| 453 [O-][N+](=O)C1C=CC=CC=1 | |
| 454 CCCCCCCCCCCCCCC(C)C1C=C(C)C=C(C)C=1O | |
| 455 OCC1C=CC(Cl)=CC=1Cl | |
| 456 CC1C=C(C=CC=1SC)OP(=S)(OC)OC | |
| 457 COP(N)(=O)SC | |
| 458 CC1C(=C(O)C=C2C=1C(=O)C1C(C2=O)=C(O)C(O)=C(C2OC(CO)C(O)C(O)C2O)C=1O)C(O)=O | |
| 459 [Cl-].C[N+]1(C)CCCCC1 | |
| 460 O.O.O.CC1(C)SC2C(NC(=O)C(N)C3C=CC=CC=3)C(=O)N2C1C(O)=O | |
| 461 CC(CO)CCCC1C=CC=CC=1 | |
| 462 COC(CC1C=CC=CC=1)OC | |
| 463 CCCCC(CO)CC | |
| 464 NCCCCCCCCCCC(O)=O | |
| 465 COC(=O)C(CC1C=CC=CC=1)NC(=O)C(N)CC(O)=O | |
| 466 CCCCCCCCCCCCCCCCCCOC(=O)CCC1C=C(C(O)=C(C=1)C(C)(C)C)C(C)(C)C | |
| 467 CCCCCCCCOC(=O)C1C=CC=CC=1C(=O)OCCCCCCCC | |
| 468 CCCCSP(=O)(SCCCC)SCCCC | |
| 469 NC1=CC=CC=C1C(O)=O | |
| 470 [Na+].[O-]C(=O)C1C=CC=CC=1 | |
| 471 O=C1CCC2=CC=CC=C2O1 | |
| 472 CC1OC(OC2C(OC(CO)C(O)C2O)OC2=CC(O)=C(C(=O)CCC3C=CC(OC)=C(O)C=3)C(O)=C2)C(O)C(O)C1O | |
| 473 CC(CCC=C(C)C)C=O | |
| 474 O=C(OCCOCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1 | |
| 475 CCCCCCCCCCCCCCCCO | |
| 476 CC1(C)C2CCC1(C)C(=O)C2=CC1C=CC(=CC=1)[N+](C)(C)C.COS([O-])(=O)=O | |
| 477 CC(O)(P(O)(O)=O)P(O)(O)=O | |
| 478 CC(O)CN(CC(C)O)CC(C)O | |
| 479 CC(CCCC(C)(C)O)C=C | |
| 480 NC1C=CC(N)=C2C=1C(=O)C1=C(C2=O)C(N)=CC=C1N | |
| 481 COP(=O)(NC(C)=O)SC | |
| 482 CCOC(=O)COC(=O)C1C=CC=CC=1C(=O)OCC | |
| 483 NC1=CC(N)=CC=C1 | |
| 484 OCCOC1C=CC=CC=1 | |
| 485 CC1C=CC(=CC=1C)C1OCC2OC(OC(C2O1)C(O)CO)C1=CC(C)=C(C)C=C1 | |
| 486 COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O | |
| 487 Cl.Cl.NCCNCCNCCN | |
| 488 OC1C=CC=C2C=1C=CC=C2O | |
| 489 C1=CC=CC=C1OC1C=CC=CC=1 | |
| 490 [Na+].CN(C)C1C=CC(=CC=1)C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)=C1C=CC(C=C1)=[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)CC | |
| 491 CC1CCC(CC=1)C(C)=C | |
| 492 OC1C=CC=CC=1C1C=CC=CC=1 | |
| 493 OCCC1C=CC=CC=1 | |
| 494 OCCN(CCO)CCO | |
| 495 COC1=CC(CC=C)=CC=C1O | |
| 496 CC1=C(C(=O)C2C=CC(=CC=2)OC)C2C=CC=CC=2N1CCN1CCOCC1 | |
| 497 CC1=CCC(C(=C)CC(C)CO)C1(C)C | |
| 498 OC1C=C(C=CC=1O)C(O)=O | |
| 499 ClC1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl | |
| 500 CCCCCCCCC=CCCCCCCCC(O)=O | |
| 501 CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O | |
| 502 NC1C=C(C=CC=1O)[N+]([O-])=O | |
| 503 OCC(O)C(O)C(O)C=O | |
| 504 CC1=CC(O)=CC=C1 | |
| 505 CCCCCCCCC=CCCCCCCCCN | |
| 506 CC(CC#N)CCC=C(C)C | |
| 507 S=C1NC2C=CC=CC=2S1 | |
| 508 CN1SC(Cl)=CC1=O.CN1SC=CC1=O |