smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@@H]1c1ccccc1F ZINC000011614649 557211253 /nfs/dbraw/zinc/21/12/53/557211253.db2.gz MZBDDBHNXPJXEN-QFIPXVFZSA-N 0 3 430.479 4.582 50 5 IJBAHN CN(C)CCCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@H]1c1ccc(F)cc1 ZINC000011614648 569188426 /nfs/dbraw/zinc/18/84/26/569188426.db2.gz OFFVRTYHWBTCJB-JOCHJYFZSA-N 0 3 430.479 4.582 50 5 IJBAHN Cc1csc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)n1 ZINC000009041933 569497575 /nfs/dbraw/zinc/49/75/75/569497575.db2.gz SKGDMIUQYDHKIW-SFHVURJKSA-N 0 3 433.445 4.524 50 5 IJBAHN Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)n1 ZINC000009193134 569510839 /nfs/dbraw/zinc/51/08/39/569510839.db2.gz VUSQWMQZORHHFC-FQEVSTJZSA-N 0 3 447.834 4.808 50 5 IJBAHN CC(C)C(=O)N(C[C@H]1CN(Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(F)cc1)C(C)C ZINC000034740713 568737790 /nfs/dbraw/zinc/73/77/90/568737790.db2.gz XWGCDHWXSAWKSP-ZJSXRUAMSA-N 0 3 441.547 4.843 50 5 IJBAHN Cc1cccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)n1 ZINC000009009541 569496450 /nfs/dbraw/zinc/49/64/50/569496450.db2.gz OUWYHEPQOUFSTG-QFIPXVFZSA-N 0 3 441.443 4.771 50 5 IJBAHN CC(C)C(=O)N(C[C@@H]1CN(Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(F)cc1)C(C)C ZINC000034740712 568737787 /nfs/dbraw/zinc/73/77/87/568737787.db2.gz XWGCDHWXSAWKSP-XUZZJYLKSA-N 0 3 441.547 4.843 50 5 IJBAHN COc1ccc([C@H]2C([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2ccccc2)cc1 ZINC000238923667 569137907 /nfs/dbraw/zinc/13/79/07/569137907.db2.gz PGMOKPXIUVCHPT-ZFFYZDHPSA-N 0 3 426.472 4.591 50 5 IJBAHN COc1ccc([C@@H](O)[C@H](C)NCc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1 ZINC000095976043 569377600 /nfs/dbraw/zinc/37/76/00/569377600.db2.gz XETXBBKUSSLHJN-WNSKOXEYSA-N 0 3 426.444 4.747 50 5 IJBAHN Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)n1 ZINC000009193133 569510813 /nfs/dbraw/zinc/51/08/13/569510813.db2.gz VUSQWMQZORHHFC-HXUWFJFHSA-N 0 3 447.834 4.808 50 5 IJBAHN COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N32)cc1 ZINC000229950588 556412018 /nfs/dbraw/zinc/41/20/18/556412018.db2.gz RSBJEZXJRKBQLG-LIONHTAISA-N 0 3 426.472 4.591 50 5 IJBAHN CC(C)C(=O)N(C[C@H]1CN(Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(F)cc1)C(C)C ZINC000105050301 557473881 /nfs/dbraw/zinc/47/38/81/557473881.db2.gz XWGCDHWXSAWKSP-QPPBQGQZSA-N 0 3 441.547 4.843 50 5 IJBAHN CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3cccc([N+](=O)[O-])c3)nc21 ZINC000012140861 557528304 /nfs/dbraw/zinc/52/83/04/557528304.db2.gz YACNKUMGQJMGAL-UHFFFAOYSA-N 0 3 442.541 4.592 50 5 IJBAHN COc1ccc([C@H](O)[C@@H](C)NCc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1 ZINC000095976046 569377580 /nfs/dbraw/zinc/37/75/80/569377580.db2.gz XETXBBKUSSLHJN-IQMFZBJNSA-N 0 3 426.444 4.747 50 5 IJBAHN Cc1nc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)sc1C ZINC000008827405 569477658 /nfs/dbraw/zinc/47/76/58/569477658.db2.gz YCJSYXBBVIAZDS-LJQANCHMSA-N 0 3 447.472 4.833 50 5 IJBAHN Cc1ccnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)c1 ZINC000009161397 569508748 /nfs/dbraw/zinc/50/87/48/569508748.db2.gz VMEZCIRVHZAMFN-HXUWFJFHSA-N 0 3 447.834 4.808 50 5 IJBAHN O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2cccc([N+](=O)[O-])c2)N1c1nccs1 ZINC000008827454 569477652 /nfs/dbraw/zinc/47/76/52/569477652.db2.gz WUTIHULTWBMPGK-MRXNPFEDSA-N 0 3 439.836 4.561 50 5 IJBAHN COc1ccc([C@H]2C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2ccccc2)cc1 ZINC000002697167 562929842 /nfs/dbraw/zinc/92/98/42/562929842.db2.gz PGMOKPXIUVCHPT-CXSMSNRLSA-N 0 3 426.472 4.591 50 5 IJBAHN Cc1ccc(-c2nn3c(SCCN(C(C)C)C(C)C)nc4ccccc4c3nc2=O)cc1 ZINC000058046912 569445940 /nfs/dbraw/zinc/44/59/40/569445940.db2.gz BFEYKVWYKNPQIS-UHFFFAOYSA-N 0 3 447.608 4.824 50 5 IJBAHN COc1ccccc1N1CCN(CCn2c3ccccc3c3nc4ccccc4nc32)CC1 ZINC000054220062 568926950 /nfs/dbraw/zinc/92/69/50/568926950.db2.gz FCXYUHXXGQTGQD-UHFFFAOYSA-N 0 3 437.547 4.569 50 5 IJBAHN O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2cccc([N+](=O)[O-])c2)N1c1nccs1 ZINC000008827455 569477633 /nfs/dbraw/zinc/47/76/33/569477633.db2.gz WUTIHULTWBMPGK-INIZCTEOSA-N 0 3 439.836 4.561 50 5 IJBAHN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N(CCc1ccccc1)CCc1ccccc1 ZINC000015982218 568861722 /nfs/dbraw/zinc/86/17/22/568861722.db2.gz XEEMOGFXZGUXEJ-HXUWFJFHSA-N 0 3 447.535 4.718 50 5 IJBAHN Cc1csc(Sc2ccc(C(=O)NC[C@@H](c3ccccc3)N(C)C)cc2[N+](=O)[O-])n1 ZINC000003433260 569450857 /nfs/dbraw/zinc/45/08/57/569450857.db2.gz YAASBFOSQKDFGO-SFHVURJKSA-N 0 3 442.566 4.544 50 5 IJBAHN Cc1cc2oc3c(c(=O)c2cc1C)C(c1cccc([N+](=O)[O-])c1)N(c1nccs1)C3=O ZINC000009328336 569522869 /nfs/dbraw/zinc/52/28/69/569522869.db2.gz CVOMRZIFLGJURD-SFHVURJKSA-N 0 3 433.445 4.524 50 5 IJBAHN O=c1c2ccccc2c(=O)c2c3[nH]c4ccccc4oc3cc(NCCCN3CCCC3)c12 ZINC000009465567 569537992 /nfs/dbraw/zinc/53/79/92/569537992.db2.gz KBXPYYLFUULYRX-UHFFFAOYSA-N 0 3 439.515 4.839 50 5 IJBAHN CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc([N+](=O)[O-])cc3)nc21 ZINC000012140860 521437892 /nfs/dbraw/zinc/43/78/92/521437892.db2.gz UDELRXJAQRBIFP-UHFFFAOYSA-N 0 3 442.541 4.592 50 5 IJBAHN COc1cc(CNCCc2nc(-c3ccccc3)oc2C)c([N+](=O)[O-])cc1OC(F)F ZINC000084052749 568790514 /nfs/dbraw/zinc/79/05/14/568790514.db2.gz HKFGDQOPWOUPFU-UHFFFAOYSA-N 0 3 433.411 4.501 50 5 IJBAHN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(CCc1ccccc1)CCc1ccccc1 ZINC000015982220 568861683 /nfs/dbraw/zinc/86/16/83/568861683.db2.gz XEEMOGFXZGUXEJ-FQEVSTJZSA-N 0 3 447.535 4.718 50 5 IJBAHN CC(C)[C@@H](NCC(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccc(Cl)cc1 ZINC000057585486 569440011 /nfs/dbraw/zinc/44/00/11/569440011.db2.gz OQZVACOEJAZNGP-GOSISDBHSA-N 0 3 440.725 4.936 50 5 IJBAHN Cc1ccc(-c2csc3nc4c5ccccc5c(NCCCN(C)C)nn4c(=O)c23)cc1 ZINC000002679415 562929762 /nfs/dbraw/zinc/92/97/62/562929762.db2.gz QOPHDNPCVKIJEJ-UHFFFAOYSA-N 0 3 443.576 4.796 50 5 IJBAHN COc1ccc([C@H](O)[C@H](C)NCc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1 ZINC000095976045 569377660 /nfs/dbraw/zinc/37/76/60/569377660.db2.gz XETXBBKUSSLHJN-NPMXOYFQSA-N 0 3 426.444 4.747 50 5 IJBAHN CC(C)N(CCSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)C(C)C ZINC000058134010 569448396 /nfs/dbraw/zinc/44/83/96/569448396.db2.gz IWITXARJHBUNSX-UHFFFAOYSA-N 0 3 433.581 4.516 50 5 IJBAHN COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C([N+](=O)[O-])[C@H]3C=Cc4ccccc4N32)cc1 ZINC000009319560 569522451 /nfs/dbraw/zinc/52/24/51/569522451.db2.gz RSBJEZXJRKBQLG-VPBXCIAMSA-N 0 3 426.472 4.591 50 5 IJBAHN Cc1cc(N2CCN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)CC2)c2ccccc2n1 ZINC000004395988 132271923 /nfs/dbraw/zinc/27/19/23/132271923.db2.gz FLEYBKKTQCGMNN-UHFFFAOYSA-N 0 3 431.521 4.902 50 5 IJBAHN CCN(CC)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2cc(C)cc(C)c2s1 ZINC000012140899 520639550 /nfs/dbraw/zinc/63/95/50/520639550.db2.gz WEHUPFVAOGUCPT-UHFFFAOYSA-N 0 3 426.542 4.810 50 5 IJBAHN CN(C)CCCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@H]1c1ccccc1F ZINC000011614650 557211060 /nfs/dbraw/zinc/21/10/60/557211060.db2.gz MZBDDBHNXPJXEN-JOCHJYFZSA-N 0 3 430.479 4.582 50 5 IJBAHN CC(C)[C@H](NCC(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccc(Cl)cc1 ZINC000057585484 569440007 /nfs/dbraw/zinc/44/00/07/569440007.db2.gz OQZVACOEJAZNGP-SFHVURJKSA-N 0 3 440.725 4.936 50 5 IJBAHN COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N32)cc1 ZINC000012062444 557525928 /nfs/dbraw/zinc/52/59/28/557525928.db2.gz RSBJEZXJRKBQLG-NDBXHCKUSA-N 0 3 426.472 4.591 50 5 IJBAHN COc1ccc([C@H]2NCCc3c4ccccc4[nH]c32)cc1COc1ccc([N+](=O)[O-])cc1 ZINC000001773900 568906390 /nfs/dbraw/zinc/90/63/90/568906390.db2.gz HGBMHRIJAXWHED-XMMPIXPASA-N 0 3 429.476 4.899 50 5 biogenic IJBAHN COc1ccc([C@@H](O)[C@@H](C)NCc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1 ZINC000095976044 569377616 /nfs/dbraw/zinc/37/76/16/569377616.db2.gz XETXBBKUSSLHJN-CMJOXMDJSA-N 0 3 426.444 4.747 50 5 IJBAHN COc1ccc([C@H]2C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2ccccc2)cc1 ZINC000229950452 556411817 /nfs/dbraw/zinc/41/18/17/556411817.db2.gz PGMOKPXIUVCHPT-OJJQZRKESA-N 0 3 426.472 4.591 50 5 IJBAHN CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000009604239 562974041 /nfs/dbraw/zinc/97/40/41/562974041.db2.gz KNYORZVFKOOUOG-UHFFFAOYSA-N 0 3 442.541 4.592 50 5 IJBAHN Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)sc1C ZINC000002704788 569417260 /nfs/dbraw/zinc/41/72/60/569417260.db2.gz VAQMWBNHWCFMNG-GOSISDBHSA-N 0 3 433.445 4.524 50 5 IJBAHN Cc1csc(Sc2ccc(C(=O)NC[C@H](c3ccccc3)N(C)C)cc2[N+](=O)[O-])n1 ZINC000003433263 569450874 /nfs/dbraw/zinc/45/08/74/569450874.db2.gz YAASBFOSQKDFGO-GOSISDBHSA-N 0 3 442.566 4.544 50 5 IJBAHN Cc1cc2oc3c(c(=O)c2cc1Cl)C(c1cccc([N+](=O)[O-])c1)N(c1ccccn1)C3=O ZINC000009088034 569500868 /nfs/dbraw/zinc/50/08/68/569500868.db2.gz HHYWIRMIZUXHSQ-HXUWFJFHSA-N 0 3 447.834 4.808 50 5 IJBAHN CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000009604234 562974007 /nfs/dbraw/zinc/97/40/07/562974007.db2.gz DYUKHVRKPAEANA-UHFFFAOYSA-N 0 3 442.541 4.592 50 5 IJBAHN Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)sc1C ZINC000002704787 569417310 /nfs/dbraw/zinc/41/73/10/569417310.db2.gz VAQMWBNHWCFMNG-SFHVURJKSA-N 0 3 433.445 4.524 50 5 IJBAHN Cc1nc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)sc1C ZINC000008827406 569477627 /nfs/dbraw/zinc/47/76/27/569477627.db2.gz YCJSYXBBVIAZDS-IBGZPJMESA-N 0 3 447.472 4.833 50 5 IJBAHN Cc1cc2oc3c(c(=O)c2cc1Cl)C(c1cccc([N+](=O)[O-])c1)N(c1ccccn1)C3=O ZINC000009088035 569500818 /nfs/dbraw/zinc/50/08/18/569500818.db2.gz HHYWIRMIZUXHSQ-FQEVSTJZSA-N 0 3 447.834 4.808 50 5 IJBAHN CN(C)CCCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@@H]1c1ccc(F)cc1 ZINC000011614647 557211241 /nfs/dbraw/zinc/21/12/41/557211241.db2.gz OFFVRTYHWBTCJB-QFIPXVFZSA-N 0 3 430.479 4.582 50 5 IJBAHN COc1ccc([C@H]2C([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2ccccc2)cc1 ZINC000036408626 563095145 /nfs/dbraw/zinc/09/51/45/563095145.db2.gz PGMOKPXIUVCHPT-WSOYEBOPSA-N 0 3 426.472 4.591 50 5 IJBAHN CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013381839 569315203 /nfs/dbraw/zinc/31/52/03/569315203.db2.gz HCQKANYFIXITKJ-UHFFFAOYSA-N 0 3 434.492 4.967 50 5 IJBAHN Cc1cccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)n1 ZINC000009009540 569496415 /nfs/dbraw/zinc/49/64/15/569496415.db2.gz OUWYHEPQOUFSTG-JOCHJYFZSA-N 0 3 441.443 4.771 50 5 IJBAHN Cc1ccnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)c1 ZINC000009161399 569508732 /nfs/dbraw/zinc/50/87/32/569508732.db2.gz VMEZCIRVHZAMFN-FQEVSTJZSA-N 0 3 447.834 4.808 50 5 IJBAHN CCCN(Cc1coc(-c2ccc([N+](=O)[O-])cc2)n1)C1CCN(C(=O)c2ccccc2)CC1 ZINC000089958960 569168818 /nfs/dbraw/zinc/16/88/18/569168818.db2.gz CDWGWQAEDLTALR-UHFFFAOYSA-N 0 3 448.523 4.767 50 5 IJBAHN CCN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(C)c2)CC1 ZINC000029374254 569429856 /nfs/dbraw/zinc/42/98/56/569429856.db2.gz OWORAAACNLJAHY-UHFFFAOYSA-N 0 3 434.496 4.557 50 5 IJBAHN CC(C)C(=O)N(C[C@@H]1CN(Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(F)cc1)C(C)C ZINC000245330361 569504039 /nfs/dbraw/zinc/50/40/39/569504039.db2.gz XWGCDHWXSAWKSP-URXFXBBRSA-N 0 3 441.547 4.843 50 5 IJBAHN Cc1cc2oc3c(c(=O)c2cc1C)C(c1cccc([N+](=O)[O-])c1)N(c1nccs1)C3=O ZINC000009328339 569522876 /nfs/dbraw/zinc/52/28/76/569522876.db2.gz CVOMRZIFLGJURD-GOSISDBHSA-N 0 3 433.445 4.524 50 5 IJBAHN Cc1csc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)n1 ZINC000013592955 556700441 /nfs/dbraw/zinc/70/04/41/556700441.db2.gz SKGDMIUQYDHKIW-GOSISDBHSA-N 0 3 433.445 4.524 50 5 IJBAHN COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C([N+](=O)[O-])[C@H]3C=Cc4ccccc4N32)cc1 ZINC000238924292 569137875 /nfs/dbraw/zinc/13/78/75/569137875.db2.gz RSBJEZXJRKBQLG-NGSHPTGOSA-N 0 3 426.472 4.591 50 5 IJBAHN O=[N+]([O-])c1cccc(-c2nc3ccccc3c(N3CCN(Cc4ccccc4)CC3)n2)c1 ZINC000055514437 569406447 /nfs/dbraw/zinc/40/64/47/569406447.db2.gz MNDFCOYSVQBDCJ-UHFFFAOYSA-N 0 3 425.492 4.527 50 5 IJBAHN Cc1ccnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)c1 ZINC000009111205 569502296 /nfs/dbraw/zinc/50/22/96/569502296.db2.gz DVFDIMXIEJNIFU-JOCHJYFZSA-N 0 3 441.443 4.771 50 5 IJBAHN COc1ccc([C@@H]2NCCc3c4ccccc4[nH]c32)cc1COc1ccc([N+](=O)[O-])cc1 ZINC000001773899 568906268 /nfs/dbraw/zinc/90/62/68/568906268.db2.gz HGBMHRIJAXWHED-DEOSSOPVSA-N 0 3 429.476 4.899 50 5 biogenic IJBAHN O=c1oc2c(ccc3c2CN(C2CCN(Cc4ccccc4)CC2)CO3)c2ccccc21 ZINC000009409882 569531197 /nfs/dbraw/zinc/53/11/97/569531197.db2.gz DOOYBGWWSFYNRB-UHFFFAOYSA-N 0 3 426.516 4.763 50 5 IJBAHN Cc1ccnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)c1 ZINC000009111206 569502292 /nfs/dbraw/zinc/50/22/92/569502292.db2.gz DVFDIMXIEJNIFU-QFIPXVFZSA-N 0 3 441.443 4.771 50 5 IJBAHN