smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(Sc2ccccc2[N+](=O)[O-])cc1 ZINC000001617606 387108508 /nfs/dbraw/zinc/10/85/08/387108508.db2.gz UBBFBJSKBNASAJ-UHFFFAOYSA-N 0 0 245.303 4.054 20 5 BIBDRN Cc1c2oc3ccccc3c2nc2ccccc21 ZINC000034286568 368264139 /nfs/dbraw/zinc/26/41/39/368264139.db2.gz KZKSSJCDIPEDDA-UHFFFAOYSA-N 0 0 233.270 4.443 20 5 BIBDRN Cc1ccc(C)c(Oc2ccccc2[N+](=O)[O-])c1 ZINC000039202347 350331565 /nfs/dbraw/zinc/33/15/65/350331565.db2.gz ZIGGURXLIKOMAN-UHFFFAOYSA-N 0 0 243.262 4.004 20 5 BIBDRN O=[N+]([O-])c1ccccc1SC1CCCCC1 ZINC000039258733 368272892 /nfs/dbraw/zinc/27/28/92/368272892.db2.gz KYLINWQRLRWZCI-UHFFFAOYSA-N 0 0 237.324 4.020 20 5 BIBDRN Cc1ccc(Oc2ccccc2[N+](=O)[O-])cc1C ZINC000057366857 369393238 /nfs/dbraw/zinc/39/32/38/369393238.db2.gz TZVHBRPTUQTLOQ-UHFFFAOYSA-N 0 0 243.262 4.004 20 5 BIBDRN CC(C)CS[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000105055708 323372005 /nfs/dbraw/zinc/37/20/05/323372005.db2.gz LVABBXVCENVTBP-JTQLQIEISA-N 0 0 239.340 4.045 20 5 BIBDRN CC(C)CS[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000105055712 323372010 /nfs/dbraw/zinc/37/20/10/323372010.db2.gz LVABBXVCENVTBP-SNVBAGLBSA-N 0 0 239.340 4.045 20 5 BIBDRN O=[N+]([O-])c1ccc(-c2ccc3ccccc3c2)cc1 ZINC000139252870 361639347 /nfs/dbraw/zinc/63/93/47/361639347.db2.gz JMXZACXHZCRISZ-UHFFFAOYSA-N 0 0 249.269 4.415 20 5 BIBDRN Cc1ccccc1Oc1ccc([N+](=O)[O-])c(C)c1 ZINC000147555359 345717473 /nfs/dbraw/zinc/71/74/73/345717473.db2.gz ANZOSIRAKPHZBR-UHFFFAOYSA-N 0 0 243.262 4.004 20 5 BIBDRN Cc1ccc(C)c(Oc2ccc([N+](=O)[O-])cc2)c1 ZINC000150241620 344443181 /nfs/dbraw/zinc/44/31/81/344443181.db2.gz ODMGBPWZDRGWPT-UHFFFAOYSA-N 0 0 243.262 4.004 20 5 BIBDRN CCCCCSCc1ccc([N+](=O)[O-])cc1 ZINC000222758155 351015699 /nfs/dbraw/zinc/01/56/99/351015699.db2.gz QYYUVIAZHVZOEE-UHFFFAOYSA-N 0 0 239.340 4.018 20 5 BIBDRN Cc1ccc(C)c(Oc2sccc2[N+](=O)[O-])c1 ZINC000301976915 388724861 /nfs/dbraw/zinc/72/48/61/388724861.db2.gz DANIBZRPXAMLLV-UHFFFAOYSA-N 0 0 249.291 4.065 20 5 BIBDRN O=[N+]([O-])c1ccsc1SC1CCCCC1 ZINC000301986616 388727821 /nfs/dbraw/zinc/72/78/21/388727821.db2.gz KGRVYKBNKNBQPT-UHFFFAOYSA-N 0 0 243.353 4.081 20 5 BIBDRN CCc1cccc(Oc2sccc2[N+](=O)[O-])c1 ZINC000301999911 171867081 /nfs/dbraw/zinc/86/70/81/171867081.db2.gz RFTKNFJFBWLSEH-UHFFFAOYSA-N 0 0 249.291 4.011 20 5 BIBDRN Cc1ccc(Oc2sccc2[N+](=O)[O-])cc1C ZINC000302008466 388836137 /nfs/dbraw/zinc/83/61/37/388836137.db2.gz XDGPIHMQMFMROZ-UHFFFAOYSA-N 0 0 249.291 4.065 20 5 BIBDRN CCCCS[C@@H](C)c1ccccc1[N+](=O)[O-] ZINC000437276169 201350188 /nfs/dbraw/zinc/35/01/88/201350188.db2.gz MHRRSCXWUWOTMZ-JTQLQIEISA-N 0 0 239.340 4.189 20 5 BIBDRN CCCCS[C@H](C)c1ccccc1[N+](=O)[O-] ZINC000437276170 201349181 /nfs/dbraw/zinc/34/91/81/201349181.db2.gz MHRRSCXWUWOTMZ-SNVBAGLBSA-N 0 0 239.340 4.189 20 5 BIBDRN CC(C)CS[C@@H](C)c1ccccc1[N+](=O)[O-] ZINC000463035298 383884660 /nfs/dbraw/zinc/88/46/60/383884660.db2.gz GSMYEUOBKQEFOG-JTQLQIEISA-N 0 0 239.340 4.045 20 5 BIBDRN CC(C)CS[C@H](C)c1ccccc1[N+](=O)[O-] ZINC000463035301 388730875 /nfs/dbraw/zinc/73/08/75/388730875.db2.gz GSMYEUOBKQEFOG-SNVBAGLBSA-N 0 0 239.340 4.045 20 5 BIBDRN Cc1ccc([N+](=O)[O-])cc1[C@H](C)SC(C)C ZINC000486152667 534348094 /nfs/dbraw/zinc/34/80/94/534348094.db2.gz WVPCYWPFPXOFPO-JTQLQIEISA-N 0 0 239.340 4.106 20 5 BIBDRN Cc1ccc([N+](=O)[O-])cc1[C@@H](C)SC(C)C ZINC000486152668 534346578 /nfs/dbraw/zinc/34/65/78/534346578.db2.gz WVPCYWPFPXOFPO-SNVBAGLBSA-N 0 0 239.340 4.106 20 5 BIBDRN CCCS[C@@H](C)c1cc([N+](=O)[O-])ccc1C ZINC000486196613 528830910 /nfs/dbraw/zinc/83/09/10/528830910.db2.gz ORKOKJKNYIEHOF-JTQLQIEISA-N 0 0 239.340 4.107 20 5 BIBDRN CCCS[C@H](C)c1cc([N+](=O)[O-])ccc1C ZINC000486196615 528831234 /nfs/dbraw/zinc/83/12/34/528831234.db2.gz ORKOKJKNYIEHOF-SNVBAGLBSA-N 0 0 239.340 4.107 20 5 BIBDRN CCC(CC)Sc1ccc([N+](=O)[O-])cc1F ZINC000507024037 528808582 /nfs/dbraw/zinc/80/85/82/528808582.db2.gz ZTRXIJNCLWACSX-UHFFFAOYSA-N 0 0 243.303 4.015 20 5 BIBDRN CCC(CC)Sc1ccc(F)cc1[N+](=O)[O-] ZINC000507026119 528808350 /nfs/dbraw/zinc/80/83/50/528808350.db2.gz CAEZWZHHPHSZIY-UHFFFAOYSA-N 0 0 243.303 4.015 20 5 BIBDRN CCC(CC)SCc1csc([N+](=O)[O-])c1 ZINC000518976881 385687111 /nfs/dbraw/zinc/68/71/11/385687111.db2.gz PGCVMVMZJKNQBW-UHFFFAOYSA-N 0 0 245.369 4.078 20 5 BIBDRN CCC(CC)SCc1ccccc1[N+](=O)[O-] ZINC000518998525 385686921 /nfs/dbraw/zinc/68/69/21/385686921.db2.gz RDDRXZVAQCJJPB-UHFFFAOYSA-N 0 0 239.340 4.017 20 5 BIBDRN CCC(CC)SCc1ccc([N+](=O)[O-])cc1 ZINC000519964133 357010978 /nfs/dbraw/zinc/01/09/78/357010978.db2.gz XBKCVLFWMHGZQY-UHFFFAOYSA-N 0 0 239.340 4.017 20 5 BIBDRN CCC(CC)SCc1cccc([N+](=O)[O-])c1 ZINC000520514406 387054123 /nfs/dbraw/zinc/05/41/23/387054123.db2.gz ZDEUIWVDKHDCTL-UHFFFAOYSA-N 0 0 239.340 4.017 20 5 BIBDRN CCCCCSCc1ccccc1[N+](=O)[O-] ZINC000522756716 323091511 /nfs/dbraw/zinc/09/15/11/323091511.db2.gz DNVLXGMSXNZIFG-UHFFFAOYSA-N 0 0 239.340 4.018 20 5 BIBDRN CCCCCSCc1csc([N+](=O)[O-])c1 ZINC000537047395 324001463 /nfs/dbraw/zinc/00/14/63/324001463.db2.gz JDHBLHCMDSFTFF-UHFFFAOYSA-N 0 0 245.369 4.080 20 5 BIBDRN O=[N+]([O-])c1sccc1SC1CCCCC1 ZINC000600986719 371717312 /nfs/dbraw/zinc/71/73/12/371717312.db2.gz OKQZXPRJKNKNNP-UHFFFAOYSA-N 0 0 243.353 4.081 20 5 BIBDRN Cc1ccc(Oc2ccsc2[N+](=O)[O-])cc1C ZINC000603600498 371915111 /nfs/dbraw/zinc/91/51/11/371915111.db2.gz ADFFQBBDCKPHQA-UHFFFAOYSA-N 0 0 249.291 4.065 20 5 BIBDRN Cc1cc(C)cc(Nc2ccsc2[N+](=O)[O-])c1 ZINC000603600516 371913080 /nfs/dbraw/zinc/91/30/80/371913080.db2.gz IKKMLBZOPUVSQY-UHFFFAOYSA-N 0 0 248.307 4.017 20 5 BIBDRN Cc1ccc(Nc2ccsc2[N+](=O)[O-])cc1C ZINC000603600528 371913659 /nfs/dbraw/zinc/91/36/59/371913659.db2.gz MQKYSIQEAHWJAZ-UHFFFAOYSA-N 0 0 248.307 4.017 20 5 BIBDRN CCCCS[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000609142207 342863345 /nfs/dbraw/zinc/86/33/45/342863345.db2.gz VGWWCUKNONULMG-JTQLQIEISA-N 0 0 239.340 4.189 20 5 BIBDRN CCCCS[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000609142210 342863121 /nfs/dbraw/zinc/86/31/21/342863121.db2.gz VGWWCUKNONULMG-SNVBAGLBSA-N 0 0 239.340 4.189 20 5 BIBDRN CCCCCSCc1cccc([N+](=O)[O-])c1 ZINC000609804248 342914783 /nfs/dbraw/zinc/91/47/83/342914783.db2.gz GZSWCJOKJHYLNP-UHFFFAOYSA-N 0 0 239.340 4.018 20 5 BIBDRN CC(C)C(C)(C)Sc1sccc1[N+](=O)[O-] ZINC000763029389 585441830 /nfs/dbraw/zinc/44/18/30/585441830.db2.gz XTPIQLHEYZVWIZ-UHFFFAOYSA-N 0 0 245.369 4.183 20 5 BIBDRN CCC(CC)S/C=C/c1ccc([N+](=O)[O-])o1 ZINC000789916713 585953023 /nfs/dbraw/zinc/95/30/23/585953023.db2.gz SZNQJPWDBQSNHX-BQYQJAHWSA-N 0 0 241.312 4.080 20 5 BIBDRN CCC(CC)S/C=C\c1ccc([N+](=O)[O-])o1 ZINC000789916722 585953143 /nfs/dbraw/zinc/95/31/43/585953143.db2.gz SZNQJPWDBQSNHX-FPLPWBNLSA-N 0 0 241.312 4.080 20 5 BIBDRN CCCCCS/C=C\c1ccc([N+](=O)[O-])o1 ZINC000789967346 585955105 /nfs/dbraw/zinc/95/51/05/585955105.db2.gz QBLZUORFXNFZNE-CLFYSBASSA-N 0 0 241.312 4.082 20 5 BIBDRN CCCCCS/C=C/c1ccc([N+](=O)[O-])o1 ZINC000789967347 585955130 /nfs/dbraw/zinc/95/51/30/585955130.db2.gz QBLZUORFXNFZNE-VQHVLOKHSA-N 0 0 241.312 4.082 20 5 BIBDRN