Substrates

Tag Smiles Reactive Atoms Reactions
PTDBSUB00001 O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 2 5
PTDBSUB00005 O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1 3 7
PTDBSUB00012 O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 4 8
PTDBSUB00017 O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]12 2 3
PTDBSUB00022 O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 2 3
PTDBSUB00027 O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]12 2 3
PTDBSUB00032 C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O 3 5
PTDBSUB00039 C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O 2 3
PTDBSUB00044 C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O 2 3
PTDBSUB00049 C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O 2 3
PTDBSUB00054 O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]cn1 2 2
PTDBSUB00059 O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 2 5
PTDBSUB00064 CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O 3 7
PTDBSUB00072 O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 4 8
PTDBSUB00079 O=C(O)C(=O)Cc1ccc(O)cc1 2 3
PTDBSUB00082 COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O 1 1
PTDBSUB00085 COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O 1 1
PTDBSUB00088 COc1ccc2c3c4n(c2c1)[C@@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O 1 1
PTDBSUB00091 Cc1cc2oc3cccc(O)c3c(=O)c2c(CO)c1O 1 1
PTDBSUB00094 Cc1cc2oc3cccc(O)c3c(=O)c2cc1O 1 4
PTDBSUB00097 Cc1cc2oc3cccc(O)c3c(=O)c2c(C)c1O 1 1
PTDBSUB00100 Cc1c(O)c(C)c2c(=O)c3c(O)cccc3oc2c1C 1 1
PTDBSUB00103 N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 5 80
PTDBSUB00106 N[C@@H](Cc1ccc(O)cc1)C(=O)O 2 17
PTDBSUB00109 N[C@@H](Cc1ccccc1O)C(=O)O 2 7
PTDBSUB00112 N[C@@H](Cc1cccc(O)c1)C(=O)O 3 3
PTDBSUB00120 Cc1cccc2[nH]cc(C[C@H](N)C(=O)O)c12 3 8
PTDBSUB00123 COc1cccc2[nH]cc(C[C@H](N)C(=O)O)c12 1 1
PTDBSUB00126 Nc1cccc2[nH]cc(C[C@H](N)C(=O)O)c12 2 2
PTDBSUB00136 CC(=O)/C=C/c1c[nH]c2ccccc12 1 1
PTDBSUB00139 N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O 1 2
PTDBSUB00144 COC1=C(c2c[nH]c3ccccc23)C(=O)C(OC)=C(c2c[nH]c3ccccc23)C1=O 3 4
PTDBSUB00148 C=c1c(OC)c(-c2c(CC=C(C)C)[nH]c3ccccc23)c(=C)c(OC)c1-c1c[nH]c2ccccc12 1 1
PTDBSUB00151 C=CC(C)(C)n1cc(C2=C(OC)C(=O)C(c3c[nH]c4ccccc34)=C(OC)C2=O)c2ccccc21 2 2
PTDBSUB00155 Cc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1 3 6
PTDBSUB00158 Cc1ccc2[nH]cc(C[C@@H](N)C(=O)O)c2c1 3 6
PTDBSUB00161 Cc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1 3 6
PTDBSUB00164 Cc1ccc2c(C[C@@H](N)C(=O)O)c[nH]c2c1 4 7
PTDBSUB00167 COc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1 2 4
PTDBSUB00170 COc1ccc2[nH]cc(C[C@@H](N)C(=O)O)c2c1 2 4
PTDBSUB00173 N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 2 4
PTDBSUB00176 N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12 3 6
PTDBSUB00179 NCCc1c[nH]c2ccccc12 3 5
PTDBSUB00183 CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 4 9
PTDBSUB00186 C[C@@](N)(Cc1c[nH]c2ccccc12)C(=O)O 3 6
PTDBSUB00189 C[C@](N)(Cc1c[nH]c2ccccc12)C(=O)O 3 6
PTDBSUB00192 O=C(O)[C@@H](O)Cc1c[nH]c2ccccc12 3 5
PTDBSUB00195 O=C(O)[C@H](O)Cc1c[nH]c2ccccc12 2 4
PTDBSUB00205 CC(C)=CCc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12 1 1
PTDBSUB00208 CC(C)=CCc1cccc2c(C[C@@H](N)C(=O)O)c[nH]c12 1 1
PTDBSUB00211 CC(C)=CCc1cccc2c(C[C@H](N)CC(=O)O)c[nH]c12 1 1
PTDBSUB00214 CC(C)=CCc1cccc2c(CCN)c[nH]c12 1 1
PTDBSUB00217 CN[C@@H](Cc1c[nH]c2c(CC=C(C)C)cccc12)C(=O)O 1 1
PTDBSUB00220 CC(C)=CCc1cccc2c(C[C@@](C)(N)C(=O)O)c[nH]c12 1 1
PTDBSUB00223 CC(C)=CCc1cccc2c(C[C@](C)(N)C(=O)O)c[nH]c12 1 1
PTDBSUB00226 CC(C)=CCc1cccc2c(C[C@H](O)C(=O)O)c[nH]c12 1 1
PTDBSUB00229 CC(C)=CCc1cccc2c(C[C@@H](O)C(=O)O)c[nH]c12 1 1
PTDBSUB00233 CC(C)=CCc1cc(C)cc2c(C[C@H](N)C(=O)O)c[nH]c12 1 1
PTDBSUB00236 CC(C)=CCc1cc(C)cc2c(C[C@@H](N)C(=O)O)c[nH]c12 1 1
PTDBSUB00239 CC(C)=CCc1c(C)ccc2c(C[C@H](N)C(=O)O)c[nH]c12 1 1
PTDBSUB00242 CC(C)=CCc1c(C)ccc2c(C[C@@H](N)C(=O)O)c[nH]c12 1 1
PTDBSUB00245 COc1cc(CC=C(C)C)c2[nH]cc(C[C@H](N)C(=O)O)c2c1 1 1
PTDBSUB00248 COc1cc(CC=C(C)C)c2[nH]cc(C[C@@H](N)C(=O)O)c2c1 1 1
PTDBSUB00251 CC(C)=CCc1cccc2[nH]cc(C[C@H](N)C(=O)O)c12 1 1
PTDBSUB00253 CC(C)=CCc1cccc2[nH]cc(C[C@@H](N)C(=O)O)c12 1 1
PTDBSUB00255 CC(C)=CCc1cccc2[nH]cc(C[C@H](N)CC(=O)O)c12 1 1
PTDBSUB00257 CC(C)=CCc1cccc2[nH]cc(CCN)c12 1 1
PTDBSUB00260 CN[C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C(=O)O 1 1
PTDBSUB00262 CC(C)=CCc1cccc2[nH]cc(C[C@@](C)(N)C(=O)O)c12 1 1
PTDBSUB00264 CC(C)=CCc1cccc2[nH]cc(C[C@](C)(N)C(=O)O)c12 1 1
PTDBSUB00266 CC(C)=CCc1cccc2[nH]cc(C[C@H](O)C(=O)O)c12 1 1
PTDBSUB00268 CC(C)=CCc1cccc2[nH]cc(C[C@@H](O)C(=O)O)c12 1 1
PTDBSUB00270 CC(C)=CCc1c(C)ccc2[nH]cc(C[C@H](N)C(=O)O)c12 1 1
PTDBSUB00272 CC(C)=CCc1c(C)ccc2[nH]cc(C[C@@H](N)C(=O)O)c12 1 1
PTDBSUB00274 CC(C)=CCc1cc(C)cc2[nH]cc(C[C@H](N)C(=O)O)c12 1 1
PTDBSUB00276 CC(C)=CCc1cc(C)cc2[nH]cc(C[C@@H](N)C(=O)O)c12 1 1
PTDBSUB00278 COc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1CC=C(C)C 1 1
PTDBSUB00281 COc1ccc2[nH]cc(C[C@@H](N)C(=O)O)c2c1CC=C(C)C 1 1
PTDBSUB00286 O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc21 2 5
PTDBSUB00289 Oc1ccc2ccc(O)cc2c1 6 19
PTDBSUB00292 O=C1C(O)=CC(=O)c2c(O)cc(O)cc21 1 2
PTDBSUB00297 O=C(O)CCc1c[nH]c2ccccc12 3 4
PTDBSUB00300 O=C(O)/C=C/c1c[nH]c2ccccc12 1 1
PTDBSUB00303 Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21 3 4
PTDBSUB00306 Cc1cccc2[nH]cc(C[C@@H](N)C(=O)O)c12 3 4
PTDBSUB00310 N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O 4 4
PTDBSUB00313 Cc1cccc2c(C[C@@H](N)C(=O)O)c[nH]c12 3 5
PTDBSUB00317 CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 4 4
PTDBSUB00321 Nc1ccc(C[C@H](N)C(=O)O)cc1 2 14
PTDBSUB00339 O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12 2 2
PTDBSUB00343 O=c1c2c(O)cc(O)cc2oc2cc(O)cc(O)c12 1 2
PTDBSUB00351 O=c1c2ccc(O)cc2oc2cc(O)cc(O)c12 2 6
PTDBSUB00359 O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 2 4
PTDBSUB00364 O=C1N[C@@H](O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 1 2
PTDBSUB00367 CN1C(=O)c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C1=O 1 2
PTDBSUB00370 N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O 1 12
PTDBSUB00373 N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O 1 2
PTDBSUB00376 CC(N)(Cc1ccc(O)cc1)C(=O)O 1 9
PTDBSUB00379 N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 1 10
PTDBSUB00382 N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O 1 9