smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cc(/N=N/c2cc(S(=O)(=O)O)ccc2OC)c(C)cc1N 111891118 BBFLXBAKDDPDIF-ISLYRVAYSA-N 351.384 3.257 10 30 FGCC NCc1c(O)ccc2c1Oc1cc(O)ccc1[C@@]21OC(=O)c2ccccc21 35930900 QXLIHCRNVNHDRU-OAQYLSRUSA-N 361.353 3.125 10 30 FGCC CC(C)N(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1ccc(F)cc1 1026951 MVWTXMUJRJNOKR-UHFFFAOYSA-N 350.459 3.491 10 30 FGCC CCCCOCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O 34224899 RWOKTCVFQFPYSE-UHFFFAOYSA-N 355.390 3.102 10 30 FGCC CC1=NN(c2ccccc2)C(=O)C1=Cc1cc2c(cc1[N+](=O)[O-])OCO2 2265279816 HGJNOOBJEGXXKX-UHFFFAOYSA-N 351.318 3.130 10 30 FGCC Cc1cccc(S(=O)(=O)N2CCS[C@H]2c2ccc(N(C)C)cc2)c1 38806819 AKYWQJUKULAFHH-SFHVURJKSA-N 362.520 3.497 10 30 FGCC COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1OCc1ccccc1 1041498 WIAUFPLOZUDZFV-UHFFFAOYSA-N 368.385 3.494 10 30 FGCC CC(=O)N1N=C(c2cc(C)ccc2[N+](=O)[O-])O[C@H]1c1ccc(N(C)C)cc1 1033043 PEIHNQFQQRWTBH-IBGZPJMESA-N 368.393 3.208 10 30 FGCC Nc1ccc2c(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3nc2c1 5162750 KTPKHKSQSQDJCK-UHFFFAOYSA-N 364.430 3.361 10 30 FGCC O=C(OCC1(c2ccccc2)C(=O)c2ccccc2C1=O)c1cccnc1 33605504 YNXNJJJLDKPZGZ-UHFFFAOYSA-N 357.365 3.256 10 30 FGCC NS(=O)(=O)c1ccc(/N=N/c2ccc(NCCO)c3ccccc23)cc1 33607206 HHKJIOMRTXTUEN-QURGRASLSA-N 370.434 3.307 10 30 FGCC COc1cc(/N=N/c2ccc(OC)c(S(=O)(=O)O)c2)c(C)cc1N 5159892 IEZSGDNUYFXTGX-ISLYRVAYSA-N 351.384 3.257 10 30 FGCC in-vitro Nc1c(Cl)c(Cl)c(N)c2c1C(=O)c1c(O)ccc(Cl)c1C2=O 38647690 ZXMUCTGIHDSPBT-UHFFFAOYSA-N 357.580 3.292 10 30 FGCC CC1(C)OC(=O)C(=CNNc2c(Cl)cc(Cl)cc2Cl)C(=O)O1 13658004 PUMPWWKXUBDVCO-UHFFFAOYSA-N 365.600 3.283 10 30 FGCC CC(=O)c1ccc(/N=N/[C@@H](C(N)=O)[C@H]2NC(C)(C)Cc3ccccc32)cc1 100448403 WQFHCZGUBRVAAW-RDFYUKQNSA-N 364.449 3.492 10 30 FGCC Cc1cccc(S(=O)(=O)N2CCS[C@@H]2c2ccc(N(C)C)cc2)c1 38806818 AKYWQJUKULAFHH-GOSISDBHSA-N 362.520 3.497 10 30 FGCC COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1NCS(=O)(=O)O 111408029 VJFQNWRXTBMSKV-WUKNDPDISA-N 366.355 3.276 10 30 FGCC CNc1ccc(NCCC[N+](C)(C)C)c2c1C(=O)c1ccccc1C2=O 5115524 ASWFVRBTTRCNAK-UHFFFAOYSA-O 352.458 3.012 10 30 FGCC CC1=NN(c2ccccc2)C(=O)/C1=C/c1c(C)[nH]n(-c2ccccc2)c1=O 100244860 DFSHSSAUZJFPSK-CPNJWEJPSA-N 358.401 3.280 10 30 FGCC O=[N+]([O-])c1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c(Cl)c1 5420680 JIPUSMUWJRCMRR-VHEBQXMUSA-N 364.789 3.455 10 30 FGCC O=C(O)c1ccc(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1 25761809 FUHHRYSTEFPENO-UHFFFAOYSA-N 364.309 3.380 10 30 FGCC CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(/N=N/N(C)C)cc1 18058647 ZXMVESLLHSLTDG-CCWVLBSLSA-N 368.437 3.151 10 30 FGCC CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1cc(C)cc([N+](=O)[O-])c1O 100064116 KWJWDVPQMWEOCJ-AMGRQBIBSA-N 353.338 3.484 10 30 FGCC CC(=O)c1ccc(/N=N/[C@H](C(N)=O)[C@H]2NC(C)(C)Cc3ccccc32)cc1 100448398 WQFHCZGUBRVAAW-QWVLCHBDSA-N 364.449 3.492 10 30 FGCC COC(CN(C)C1=NC(=O)C(=Cc2cccc3ccccc23)S1)OC 2265279535 JKNMJGJHXWOXHE-UHFFFAOYSA-N 356.447 3.361 10 30 FGCC CCOC(=O)[C@@]1(c2ccccc2)N(c2ccc(OC)cc2)CC[C@]1(C)O 1530497846 MOXOBTFCZWMSCK-LEWJYISDSA-N 355.434 3.115 10 30 FGCC CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1 608179 LKYQLAWMNBFNJT-UHFFFAOYSA-N 352.478 3.408 10 30 FGCC biogenic,world CCOC(=O)[C@]1(c2ccccc2)N(c2ccc(OC)cc2)CC[C@]1(C)O 1530497855 MOXOBTFCZWMSCK-SFTDATJTSA-N 355.434 3.115 10 30 FGCC CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(/N=N/N(C)C)cc1 17217832 ZXMVESLLHSLTDG-KGNHYALCSA-N 368.437 3.151 10 30 FGCC O=C(O)[C@@H]1C(=S)CCN1C(=O)OCC1c2ccccc2-c2ccccc21 223505543 VMMPEULFJROLPI-SFHVURJKSA-N 367.426 3.464 10 30 FGCC O=C1C(=Cc2ccccc2)SC(=S)N1N1C(=O)c2ccccc2C1=O 2265233845 NUCJIXCVJJVOTF-UHFFFAOYSA-N 366.423 3.099 10 30 FGCC CC(=O)N1N=C(c2cc(C)ccc2[N+](=O)[O-])O[C@@H]1c1ccc(N(C)C)cc1 1033042 PEIHNQFQQRWTBH-LJQANCHMSA-N 368.393 3.208 10 30 FGCC CCOC(=O)[C@]1(c2ccccc2)N(c2ccc(OC)cc2)CC[C@@]1(C)O 1530497853 MOXOBTFCZWMSCK-RTWAWAEBSA-N 355.434 3.115 10 30 FGCC O=S(=O)(Nc1ccccc1N1CCCCC1)c1cccc2nonc12 1033917 WSQVRYZXWSCXHT-UHFFFAOYSA-N 358.423 3.014 10 30 FGCC CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1cc(C)cc([N+](=O)[O-])c1O 100064120 KWJWDVPQMWEOCJ-MJWGMMHASA-N 353.338 3.484 10 30 FGCC CCN(CC)c1ccc(/N=N/c2nc(C#N)c(C#N)n2C)c(NC(C)=O)c1 5114763 AEHRLZWWXVZUHG-WCWDXBQESA-N 364.413 3.383 10 30 FGCC CC(C)=CCc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(O)c1O 13860547 WOMWVGHYSNATOB-UHFFFAOYSA-N 370.357 3.497 10 30 FGCC endogenous,in-man CC1=C(C(=O)Nn2cnc3cccc(F)c3c2=N)Sc2ccccc2N1 3873599 RGCWVOBLBZBRLN-UHFFFAOYSA-N 367.409 3.174 10 30 FGCC NCc1c(O)ccc2c1Oc1cc(O)ccc1[C@]21OC(=O)c2ccccc21 35930902 QXLIHCRNVNHDRU-NRFANRHFSA-N 361.353 3.125 10 30 FGCC CCOc1ccc2nc3ccc(S(=O)(=O)N(CC)CC)cc3c(N)c2c1 5848660 CFVYCWDNOPHKTH-UHFFFAOYSA-N 373.478 3.399 10 30 FGCC Cc1cc(C)c(N2N=C(NC(=O)c3cccc(N)c3)CC2=O)c(Cl)c1 33609877 OABRACVPJGRIOI-UHFFFAOYSA-N 356.813 3.019 10 30 FGCC CCNC(=O)Nc1nc2c(c(-c3cccnc3)n1)CN(c1ccccc1)C2 536554706 SCUWTIBHVCXVES-UHFFFAOYSA-N 360.421 3.200 10 30 FGCC [N-]=[N+]=N[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 108644363 QJCYGENXFLOOKP-MRXNPFEDSA-N 352.350 3.289 10 30 FGCC CN(C)c1ccc(/C=C/C=C2\C(=O)N(c3ccccc3)N=C2C(=O)O)cc1 31391601 NCMCJHVZDVDKIE-WNQIWMROSA-N 361.401 3.180 10 30 FGCC