smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCN(CC)c1ccc(/N=N/c2ccc(OC)n[n+]2C)c(OC)c1 38605152 CUVJKFIDCOYRLP-UHFFFAOYSA-N 330.412 3.185 10 30 EGCC O=C1C(=O)c2cc(I)ccc2-c2ccccc21 1605383 NKXXGBGMYWPUSM-UHFFFAOYSA-N 334.112 3.337 10 30 EGCC Cc1cc(SCC2=NNC(=O)/C2=C/N(C)C)c(Cl)cc1Cl 100251169 DOVCRQQTUVNTMV-RMKNXTFCSA-N 344.267 3.325 10 30 EGCC CC1(C)OC(=O)C(=Cc2ccc(-c3ccc(F)cc3F)o2)C(=O)O1 109527 VLEYIBCEYRYBKM-UHFFFAOYSA-N 334.274 3.444 10 30 EGCC COC(=O)c1sccc1NC=C1C(=O)N(c2ccccc2)N=C1C 2265272029 ISDHQEHLQZTKRX-UHFFFAOYSA-N 341.392 3.253 10 30 EGCC CCOC(=O)c1c2c(n3cc(C)ccc13)C(=O)c1ccccc1C2=O 6844323 JIEOYXPZHWLLMD-UHFFFAOYSA-N 333.343 3.200 10 30 EGCC CN1CCN(C2=NC(=O)C(=Cc3cccc4ccccc34)S2)CC1 2265279547 NZLUBIVPXNNPMX-UHFFFAOYSA-N 337.448 3.058 10 30 EGCC N=COc1ccc([C@@H]2C(=N)C(=N)N=C(/N=N/c3ccccn3)C2=N)cc1 299754833 XBBKSCBSRRHRHW-UUBTZTFBSA-N 346.354 3.364 10 30 EGCC CCCCOC[C@H](O)CNc1ccc(Cc2ccc(N)cc2)cc1 33611327 HBHGSQLFKAKHML-HXUWFJFHSA-N 328.456 3.449 10 30 EGCC CCOC1=NN(c2ccccc2)C(=O)C1=CNCc1cccs1 2265279077 QFNJJBDVUALULM-UHFFFAOYSA-N 327.409 3.118 10 30 EGCC CC(=O)Nc1cccc2c1C(=O)[C@H](c1nc3ccccc3cc1O)C2=O 111409003 KBAJQUXZEJSWSD-QGZVFWFLSA-N 346.342 3.062 10 30 EGCC O=[N+]([O-])c1ccc(/N=N/c2ccc(NCS(=O)(=O)O)cc2)cc1 5161928 CFOZQMMNOVMXJK-FOCLMDBBSA-N 336.329 3.267 10 30 EGCC CC(=O)Nc1ccc(C2=N/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)cc1 1045771 HFKUROJHEAUXBW-LDADJPATSA-N 349.390 3.056 10 30 EGCC CSCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O 1679510 KRIKNPNYONBUKG-UHFFFAOYSA-N 326.421 3.351 10 30 EGCC CC(C)c1cc2c(c(O)c1O)[C@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)[C@@H]2O 100060766 LCAZOMIGFDQMNC-DFYYWFRZSA-N 346.423 3.258 10 30 EGCC in-man COc1ccc(/C=C2\SC(S)=NC2=O)cc1Br 2536922 GHMFRMOSBCTITG-UITAMQMPSA-N 330.228 3.358 10 30 EGCC CCCCOC[C@@H](O)CNc1ccc(Cc2ccc(N)cc2)cc1 33611326 HBHGSQLFKAKHML-FQEVSTJZSA-N 328.456 3.449 10 30 EGCC CN(C)/C=C1\SC(=S)N(c2ccc(Br)cc2)C1=O 12368590 BIYUTJFEUGPKRP-YFHOEESVSA-N 343.271 3.217 10 30 EGCC O=C(Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)c1ccccc1 4829913 JTXHDKYIXSLUNZ-UHFFFAOYSA-N 343.338 3.420 10 30 EGCC Nc1ccc(OCCN(CCCC(=O)O)Cc2ccccc2)cc1 71261343 ACFLPEFSCJVQES-UHFFFAOYSA-N 328.412 3.015 10 30 EGCC CC(=O)[C@@H](/N=N/c1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1 100045267 FCUWHABSNJYYDW-AMGRQBIBSA-N 326.312 3.275 10 30 EGCC O=S(=O)(Nc1cccc2ccccc12)c1cccc2nonc12 156178 LZTXMVHCZHWAOQ-UHFFFAOYSA-N 325.349 3.177 10 30 EGCC CN(C)c1ccc(Cc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 5318170 MQXGBQVYQQCHSM-UHFFFAOYSA-N 344.371 3.226 10 30 EGCC CC(=O)Nc1ccc2c(c1)C(=O)[C@@H](c1nc3ccccc3cc1O)C2=O 111407845 PJFVJUNLDVPCGU-KRWDZBQOSA-N 346.342 3.062 10 30 EGCC Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc(C(=O)O)c1O 5765153 AXLUERWVJUUODD-FOCLMDBBSA-N 336.325 3.061 10 30 EGCC NC[C@@H]1O[C@H](C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)Cc2c1ccc(O)c2O 2265302127 QLJOSZATCBCBDR-XZSXYRPISA-N 329.440 3.255 10 30 EGCC CC(=O)Nc1ccc2c(c1)C(=O)[C@H](c1nc3ccccc3cc1O)C2=O 111407842 PJFVJUNLDVPCGU-QGZVFWFLSA-N 346.342 3.062 10 30 EGCC COC(=O)c1ccc(/N=N/[C@H]2C(=O)N(c3ccccc3)N=C2C)cc1 100063985 QJGOOFISESXSNF-ZBBYCGENSA-N 336.351 3.348 10 30 EGCC O=C1C(C[C@@H]2CCCO2)C(=O)N2c3ccccc3-c3ccccc3N12 152 MTRUDCIZADOOBK-ZDUSSCGKSA-N 334.375 3.147 10 30 EGCC in-man CC(C)(C)OC(=O)N[C@H](Cc1ccc(N)cc1)C(=O)OC(C)(C)C 32132595 LQKGPNIRNXMQCA-CQSZACIVSA-N 336.432 3.046 10 30 EGCC CN(C)c1ccc(/C=C2/N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc1 70868 MGPZONVMYHSLGN-MHWRWJLKSA-N 337.335 3.005 10 30 EGCC CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc([N+](=O)[O-])cc1O 100064218 ULPPOWQPJBUQOF-ZDBRSUKYSA-N 339.311 3.175 10 30 EGCC NC[C@@H]1O[C@H]([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)Cc2c1ccc(O)c2O 2265339939 QLJOSZATCBCBDR-XTKNRUCHSA-N 329.440 3.255 10 30 EGCC CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc([N+](=O)[O-])cc1O 100064223 ULPPOWQPJBUQOF-HEWTWTGNSA-N 339.311 3.175 10 30 EGCC CC1(C)OC(=O)C(=Cc2ccc(Oc3ccccc3)nc2)C(=O)O1 111435 WWHBZJIFROKOJO-UHFFFAOYSA-N 325.320 3.093 10 30 EGCC COC(=O)c1ccc(/N=N/[C@@H]2C(=O)N(c3ccccc3)N=C2C)cc1 100063990 QJGOOFISESXSNF-QBNCKDSPSA-N 336.351 3.348 10 30 EGCC O=C1C(C[C@H]2CCCO2)C(=O)N2c3ccccc3-c3ccccc3N12 3649799 MTRUDCIZADOOBK-CYBMUJFWSA-N 334.375 3.147 10 30 EGCC in-man N=COc1ccc([C@H]2C(=N)C(=N)N=C(/N=N/c3ccccn3)C2=N)cc1 299754832 XBBKSCBSRRHRHW-BVROSVBSSA-N 346.354 3.364 10 30 EGCC CC(=O)[C@H](/N=N/c1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1 100045264 FCUWHABSNJYYDW-MJWGMMHASA-N 326.312 3.275 10 30 EGCC Nc1ccc(O)c2c1C(=O)c1c(O)ccc(Nc3ccccc3)c1C2=O 5421738 BWAIAPNVNORHCV-UHFFFAOYSA-N 346.342 3.199 10 30 EGCC CC(C)CCc1cc(O)cc2c1C(=O)c1c(O)cc(O)cc1C2=O 5453871 HQIGXKMUTUJEER-UHFFFAOYSA-N 326.348 3.167 10 30 EGCC biogenic,in-vitro CC(=O)Nc1cccc2c1C(=O)[C@@H](c1nc3ccccc3cc1O)C2=O 111409006 KBAJQUXZEJSWSD-KRWDZBQOSA-N 346.342 3.062 10 30 EGCC Nc1c(Oc2ccc(O)cc2)cc(O)c2c1C(=O)c1ccccc1C2=O 5422006 JBUBYUZDOUATKW-UHFFFAOYSA-N 347.326 3.248 10 30 EGCC CNc1ccc(/N=N/c2cc(S(=O)(=O)O)ccc2O)c(OC)c1 38171599 PHDPCJSXHZUANI-WUKNDPDISA-N 337.357 3.105 10 30 EGCC CCCCOCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O 38652008 VZCZOEKMIQRLJI-UHFFFAOYSA-N 339.391 3.396 10 30 EGCC NS(=O)(=O)c1ccc(O)c(/N=N/c2c(O)ccc3ccccc23)c1 5935154 VIEKHUZQPKISOF-VHEBQXMUSA-N 343.364 3.314 10 30 EGCC CCCCC1(CO)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O 2157181 VCUPPSLLQJDTJC-UHFFFAOYSA-N 338.407 3.150 10 30 EGCC Nc1ccc(Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)cc1 5161892 ONLXYPUSSBYREN-UHFFFAOYSA-N 330.365 3.118 10 30 EGCC [N-]=[N+]=NC[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 1565503715 DGVXNMXNCOVSLU-HNNXBMFYSA-N 337.335 3.353 10 30 EGCC Nc1cc2c(=O)c3ccccc3[nH]c2c2c1C(=O)c1ccccc1C2=O 5422113 FLAHKOFOWMLBFH-UHFFFAOYSA-N 340.338 3.039 10 30 EGCC