smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=Cc1cc2cccc3ccc4cccc1c4c32 6094907 NPAQDSFIIZGZLR-UHFFFAOYSA-N 230.266 4.397 5 20 BIBD CCCCCSCc1ccccc1[N+](=O)[O-] 522756716 DNVLXGMSXNZIFG-UHFFFAOYSA-N 239.340 4.018 5 20 BIBD Cc1ccc2cc3ccccc3c([N+](=O)[O-])c2c1 31518106 MKSYMZYLGVAKGT-UHFFFAOYSA-N 237.258 4.210 5 20 BIBD O=[N+]([O-])c1ccsc1SC1CCCCC1 301986616 KGRVYKBNKNBQPT-UHFFFAOYSA-N 243.353 4.081 5 20 BIBD Cc1ccc(Nc2ccsc2[N+](=O)[O-])cc1C 603600528 MQKYSIQEAHWJAZ-UHFFFAOYSA-N 248.307 4.017 5 20 BIBD Cc1ccc(C)c(Oc2ccccc2[N+](=O)[O-])c1 39202347 ZIGGURXLIKOMAN-UHFFFAOYSA-N 243.262 4.004 5 20 BIBD O=Cc1c(O)cc2ccc3cccc4ccc1c2c34 39646064 PGJLDMCOAIIVSF-UHFFFAOYSA-N 246.265 4.102 5 20 BIBD Cc1ccc(C)c(Oc2sccc2[N+](=O)[O-])c1 301976915 DANIBZRPXAMLLV-UHFFFAOYSA-N 249.291 4.065 5 20 BIBD C[C@H](N)c1ccc2cc3ccccc3cc2c1 197915224 QBTOLRJJNLELID-NSHDSACASA-N 221.303 4.013 5 20 BIBD Cc1c2ccccc2nc2c1oc1ccccc12 34286568 KZKSSJCDIPEDDA-UHFFFAOYSA-N 233.270 4.443 5 20 BIBD CCC(CC)SCc1ccccc1[N+](=O)[O-] 518998525 RDDRXZVAQCJJPB-UHFFFAOYSA-N 239.340 4.017 5 20 BIBD O=[N+]([O-])c1ccccc1SC1CCCCC1 39258733 KYLINWQRLRWZCI-UHFFFAOYSA-N 237.324 4.020 5 20 BIBD CCCCCSCc1cccc([N+](=O)[O-])c1 609804248 GZSWCJOKJHYLNP-UHFFFAOYSA-N 239.340 4.018 5 20 BIBD Cc1ccc(Oc2ccccc2[N+](=O)[O-])cc1C 57366857 TZVHBRPTUQTLOQ-UHFFFAOYSA-N 243.262 4.004 5 20 BIBD Cc1c(O)cc2ccc3cc(O)cc4ccc1c2c34 238772775 SYBXWXNHMWJNDV-UHFFFAOYSA-N 248.281 4.304 5 20 BIBD Cc1ccc(Oc2sccc2[N+](=O)[O-])cc1C 302008466 XDGPIHMQMFMROZ-UHFFFAOYSA-N 249.291 4.065 5 20 BIBD CCCCCS/C=C/c1ccc([N+](=O)[O-])o1 789967347 QBLZUORFXNFZNE-VQHVLOKHSA-N 241.312 4.082 5 20 BIBD Cc1ccc(Sc2ccccc2[N+](=O)[O-])cc1 1617606 UBBFBJSKBNASAJ-UHFFFAOYSA-N 245.303 4.054 5 20 BIBD CCCS[C@H](C)c1cc([N+](=O)[O-])ccc1C 486196615 ORKOKJKNYIEHOF-SNVBAGLBSA-N 239.340 4.107 5 20 BIBD CN[C@@H](C)c1ccc2cc3ccccc3cc2c1 1690152864 UEBVYUANYQUFAN-LBPRGKRZSA-N 235.330 4.273 5 20 BIBD Nc1ccc2c(c1)oc1cc3ccccc3cc12 2171559358 JQLBSQCYVXUNNP-UHFFFAOYSA-N 233.270 4.321 5 20 BIBD Clc1nc2nccc(Cl)c2c2ccccc12 95803050 HFLAKRNIGDFFEQ-UHFFFAOYSA-N 249.100 4.090 5 20 BIBD CCNCc1c2ccccc2cc2ccccc12 61003210 WIFMXUVIAIYETC-UHFFFAOYSA-N 235.330 4.103 5 20 BIBD c1ccc2c(CNC3CC3)c3ccccc3cc2c1 60815259 VVOFABRBKYBWAI-UHFFFAOYSA-N 247.341 4.245 5 20 BIBD C1=Cc2cc3cnc4ccccc4c3cc2CC1 1857777112 XNERJSGZRXPKJJ-UHFFFAOYSA-N 231.298 4.347 5 20 BIBD CCC(CC)Sc1ccc(F)cc1[N+](=O)[O-] 507026119 CAEZWZHHPHSZIY-UHFFFAOYSA-N 243.303 4.015 5 20 BIBD c1ccc2cc3cc([C@@H]4CCCN4)ccc3cc2c1 1690152842 ALRGYZKVVXVRCO-SFHVURJKSA-N 247.341 4.418 5 20 BIBD CCCCCS/C=C\c1ccc([N+](=O)[O-])o1 789967346 QBLZUORFXNFZNE-CLFYSBASSA-N 241.312 4.082 5 20 BIBD O=[N+]([O-])c1ccc(-c2ccc3ccccc3c2)cc1 139252870 JMXZACXHZCRISZ-UHFFFAOYSA-N 249.269 4.415 5 20 BIBD CCC(CC)S/C=C\c1ccc([N+](=O)[O-])o1 789916722 SZNQJPWDBQSNHX-FPLPWBNLSA-N 241.312 4.080 5 20 BIBD COc1cccc2cc3c(OC)cccc3cc12 2540906 AHQUJJBQQIJCIB-UHFFFAOYSA-N 238.286 4.010 5 20 BIBD Oc1cc2ccc3cccc4ccc(c1)c2c34 6094678 NKFFJDXMGAZKEQ-UHFFFAOYSA-N 218.255 4.290 5 20 BIBD in-vitro c1ccc2cc3cc([C@H]4CCCN4)ccc3cc2c1 1690152841 ALRGYZKVVXVRCO-GOSISDBHSA-N 247.341 4.418 5 20 BIBD CCCS[C@@H](C)c1cc([N+](=O)[O-])ccc1C 486196613 ORKOKJKNYIEHOF-JTQLQIEISA-N 239.340 4.107 5 20 BIBD O=Cc1cc2ccc3cccc4ccc(c1)c2c34 1843514 HCZHFOVHJWZHFP-UHFFFAOYSA-N 230.266 4.397 5 20 BIBD CCC(CC)SCc1ccc([N+](=O)[O-])cc1 519964133 XBKCVLFWMHGZQY-UHFFFAOYSA-N 239.340 4.017 5 20 BIBD c1cc2c3nsnc3c3ccsc3c2s1 144415475 YLKKIBOMGQAGGA-UHFFFAOYSA-N 248.357 4.121 5 20 BIBD Cc1ccc(C)c(Oc2ccc([N+](=O)[O-])cc2)c1 150241620 ODMGBPWZDRGWPT-UHFFFAOYSA-N 243.262 4.004 5 20 BIBD Cc1ccc(Oc2ccsc2[N+](=O)[O-])cc1C 603600498 ADFFQBBDCKPHQA-UHFFFAOYSA-N 249.291 4.065 5 20 BIBD CCC(CC)Sc1ccc([N+](=O)[O-])cc1F 507024037 ZTRXIJNCLWACSX-UHFFFAOYSA-N 243.303 4.015 5 20 BIBD O=[N+]([O-])c1sccc1SC1CCCCC1 600986719 OKQZXPRJKNKNNP-UHFFFAOYSA-N 243.353 4.081 5 20 BIBD CC(C)CS[C@H](C)c1ccccc1[N+](=O)[O-] 463035301 GSMYEUOBKQEFOG-SNVBAGLBSA-N 239.340 4.045 5 20 BIBD CC[C@@H](N)c1ccc2cc3ccccc3cc2c1 1690152858 SIQWZKPSJZCHNZ-QGZVFWFLSA-N 235.330 4.403 5 20 BIBD CCCCS[C@H](C)c1ccccc1[N+](=O)[O-] 437276170 MHRRSCXWUWOTMZ-SNVBAGLBSA-N 239.340 4.189 5 20 BIBD Cc1ccc([N+](=O)[O-])cc1[C@H](C)SC(C)C 486152667 WVPCYWPFPXOFPO-JTQLQIEISA-N 239.340 4.106 5 20 BIBD Clc1nc2ccc3ccccc3c2nc1Cl 95829169 NFHNRZDVWVUUKG-UHFFFAOYSA-N 249.100 4.090 5 20 BIBD CCC(CC)SCc1cccc([N+](=O)[O-])c1 520514406 ZDEUIWVDKHDCTL-UHFFFAOYSA-N 239.340 4.017 5 20 BIBD C[C@@H](N)c1ccc2cc3ccccc3cc2c1 197915231 QBTOLRJJNLELID-LLVKDONJSA-N 221.303 4.013 5 20 BIBD CN[C@H](C)c1ccc2cc3ccccc3cc2c1 1690152863 UEBVYUANYQUFAN-GFCCVEGCSA-N 235.330 4.273 5 20 BIBD CCCCS[C@@H](C)c1ccccc1[N+](=O)[O-] 437276169 MHRRSCXWUWOTMZ-JTQLQIEISA-N 239.340 4.189 5 20 BIBD CCC(CC)S/C=C/c1ccc([N+](=O)[O-])o1 789916713 SZNQJPWDBQSNHX-BQYQJAHWSA-N 241.312 4.080 5 20 BIBD O=Cc1cc2ccc3cccc4ccc(c1O)c2c34 39646056 BCVIVHIZBDLMKF-UHFFFAOYSA-N 246.265 4.102 5 20 BIBD N[C@@H](c1ccc2cc3ccccc3cc2c1)C1CC1 1690152859 SVHKCCRZWPOXFM-GOSISDBHSA-N 247.341 4.403 5 20 BIBD c1ccc2c(c1)[nH]c1cccc3cccc2c31 3473057 MCXFBJRDLNFXHM-UHFFFAOYSA-N 217.271 4.474 5 20 BIBD N[C@H](c1ccc2cc3ccccc3cc2c1)C1CC1 1690152860 SVHKCCRZWPOXFM-SFHVURJKSA-N 247.341 4.403 5 20 BIBD Cc1ccc([N+](=O)[O-])cc1[C@@H](C)SC(C)C 486152668 WVPCYWPFPXOFPO-SNVBAGLBSA-N 239.340 4.106 5 20 BIBD CC(C)CS[C@@H](C)c1ccccc1[N+](=O)[O-] 463035298 GSMYEUOBKQEFOG-JTQLQIEISA-N 239.340 4.045 5 20 BIBD CCc1cccc(Oc2sccc2[N+](=O)[O-])c1 301999911 RFTKNFJFBWLSEH-UHFFFAOYSA-N 249.291 4.011 5 20 BIBD Cc1ccccc1Oc1ccc([N+](=O)[O-])c(C)c1 147555359 ANZOSIRAKPHZBR-UHFFFAOYSA-N 243.262 4.004 5 20 BIBD CCCCCSCc1ccc([N+](=O)[O-])cc1 222758155 QYYUVIAZHVZOEE-UHFFFAOYSA-N 239.340 4.018 5 20 BIBD Cc1cc(C)cc(Nc2ccsc2[N+](=O)[O-])c1 603600516 IKKMLBZOPUVSQY-UHFFFAOYSA-N 248.307 4.017 5 20 BIBD