smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccc(N(C)C)cc2)c1 ZINC000027959113 570445689 /nfs/dbraw/zinc/44/56/89/570445689.db2.gz XZFJLPZZMDKXFI-UHFFFAOYSA-N -1 3 382.869 2.671 40 10 GFCBHM CCCCCNC(C)=c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1=CC(=O)OC ZINC000017079269 570918034 /nfs/dbraw/zinc/91/80/34/570918034.db2.gz SFHQSIGEKCKXIK-AQTBWJFISA-N -1 3 388.424 2.914 40 10 GFCBHM O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccc(O)cc1[O-] ZINC000013569992 136201150 /nfs/dbraw/zinc/20/11/50/136201150.db2.gz YVQWBGNLQKPQDZ-PDGQHHTCSA-N -1 3 381.457 2.890 40 10 GFCBHM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)c(C)n1-c1ccncc1 ZINC000409394383 231201209 /nfs/dbraw/zinc/20/12/09/231201209.db2.gz ZRYFZLGTTPVBSR-LDADJPATSA-N -1 3 387.399 2.551 40 10 GFCBHM CN1C(=O)C(=Cc2c([O-])ccc3cc(Br)ccc32)C(=O)N(C)C1=O ZINC000018209530 551113894 /nfs/dbraw/zinc/11/38/94/551113894.db2.gz VVHWNDJBDIVDTJ-UHFFFAOYSA-N -1 3 389.205 2.742 40 10 GFCBHM CCOC(=O)C(CN(C)Cc1cc(Cl)cc(Cl)c1[O-])C(=O)OCC ZINC000031628982 207384123 /nfs/dbraw/zinc/38/41/23/207384123.db2.gz WRDHKCJMILJJFL-UHFFFAOYSA-N -1 3 378.252 2.873 40 10 GFCBHM CC1CCN(c2nc3c(c(=O)[n-]2)CN(Cc2ccc(N(C)C)cc2)CC3)CC1 ZINC000012117862 570611928 /nfs/dbraw/zinc/61/19/28/570611928.db2.gz UNXGAKPHXLLBAV-UHFFFAOYSA-N -1 3 381.524 2.631 40 10 GFCBHM CCOc1c(Br)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OC ZINC000408758179 563560448 /nfs/dbraw/zinc/56/04/48/563560448.db2.gz HETYUZXTBRORBQ-GHXNOFRVSA-N -1 3 399.266 2.963 40 10 GFCBHM CCN(CC)c1ccc(CNC(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc1 ZINC000057117695 570701123 /nfs/dbraw/zinc/70/11/23/570701123.db2.gz UDMAXWQBPRUWIO-UHFFFAOYSA-N -1 3 375.494 2.834 40 10 GFCBHM O=C([N-]N1C(=O)/C(=C/c2cccc3nccnc23)SC1=S)c1ccncc1 ZINC000054361205 209113776 /nfs/dbraw/zinc/11/37/76/209113776.db2.gz FOESXGHPLGMGQU-UVTDQMKNSA-N -1 3 393.453 2.571 40 10 GFCBHM COc1ccc(CN2CCc3c(=O)[n-]c(N4CCC(C)CC4)nc3C2)c(O)c1 ZINC000072347353 136169087 /nfs/dbraw/zinc/16/90/87/136169087.db2.gz MBLHNEQIUBVKIP-UHFFFAOYSA-N -1 3 384.480 2.691 40 10 GFCBHM [O-]c1c([C@@H](c2ccc(F)cc2)N2CCN(CCO)CC2)ccc2cccnc12 ZINC000020507285 207199024 /nfs/dbraw/zinc/19/90/24/207199024.db2.gz WGPXCYGLFNPZSE-OAQYLSRUSA-N -1 3 381.451 2.779 40 10 GFCBHM CC(=O)N1CCc2c(=O)[n-]c([C@H]3CCCN3Cc3cc(C)cc(C)c3O)nc2C1 ZINC000019566908 207137008 /nfs/dbraw/zinc/13/70/08/207137008.db2.gz GRYBJSYBMPVIID-LJQANCHMSA-N -1 3 396.491 2.746 40 10 GFCBHM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000013566767 209192723 /nfs/dbraw/zinc/19/27/23/209192723.db2.gz GDLKHJBCDIISEC-WJDWOHSUSA-N -1 3 379.395 2.735 40 10 GFCBHM O=C([N-]N1C(=O)/C(=C/c2ccc3nccnc3c2)SC1=S)c1ccncc1 ZINC000054361129 212058288 /nfs/dbraw/zinc/05/82/88/212058288.db2.gz VZTZMLRAMKFQTN-GDNBJRDFSA-N -1 3 393.453 2.571 40 10 GFCBHM Cn1ccnc1-c1nccnc1[C@H]1CCCN(Cc2ccc(O)c(C(=O)[O-])c2)C1 ZINC000257222974 212005293 /nfs/dbraw/zinc/00/52/93/212005293.db2.gz DVJCBFNVISPQNN-HNNXBMFYSA-N -1 3 393.447 2.661 40 10 GFCBHM COc1ccc(N2CCN(c3nc(-c4ccc(F)cc4)cc(=O)[n-]3)CC2)cc1 ZINC000013999926 136201532 /nfs/dbraw/zinc/20/15/32/136201532.db2.gz UPLRKXQQPYOPFM-UHFFFAOYSA-N -1 3 380.423 2.911 40 10 GFCBHM CC(=O)N1CCc2c(=O)[n-]c([C@@H]3CCCN3Cc3cc(C)cc(C)c3O)nc2C1 ZINC000019566905 210265474 /nfs/dbraw/zinc/26/54/74/210265474.db2.gz GRYBJSYBMPVIID-IBGZPJMESA-N -1 3 396.491 2.746 40 10 GFCBHM O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)[N-]C1=NCCS1 ZINC000005370812 551097596 /nfs/dbraw/zinc/09/75/96/551097596.db2.gz IDFHRNHMWUOLSP-XOHVCTMJSA-N -1 3 389.527 2.663 40 10 GFCBHM C[NH+](C)Cc1cc(CN2CCc3nc(-c4ccccn4)[n-]c(=O)c3C2)ccc1[O-] ZINC000012122692 221155425 /nfs/dbraw/zinc/15/54/25/221155425.db2.gz KBNDYLJWBBQZDA-UHFFFAOYSA-N -1 3 391.475 2.570 40 10 GFCBHM COc1cccc(/C=C2\SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)c1 ZINC000004718963 570632230 /nfs/dbraw/zinc/63/22/30/570632230.db2.gz YJGZUQWQXUYUCY-DHDCSXOGSA-N -1 3 386.454 2.947 40 10 GFCBHM CCOc1cccc(CN2CCc3nc(-c4ccncc4)[n-]c(=O)c3C2)c1O ZINC000072339824 211094238 /nfs/dbraw/zinc/09/42/38/211094238.db2.gz GUEUDMUDECVDLC-UHFFFAOYSA-N -1 3 378.432 2.907 40 10 GFCBHM COc1ccc(CN2CCc3c(=O)[n-]c(N4CCC[C@H](C)C4)nc3C2)c(O)c1 ZINC000072347340 136168958 /nfs/dbraw/zinc/16/89/58/136168958.db2.gz MAQSEJNAKKLYRS-AWEZNQCLSA-N -1 3 384.480 2.691 40 10 GFCBHM Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000408527297 528150554 /nfs/dbraw/zinc/15/05/54/528150554.db2.gz DGJVVILLBSQYRZ-ATVHPVEESA-N -1 3 375.432 2.904 40 10 GFCBHM COc1ccc(-n2[n-]c(C)c(C=Nc3ccc4c(c3)oc(=O)n4C)c2=O)cc1 ZINC000016160812 221358636 /nfs/dbraw/zinc/35/86/36/221358636.db2.gz WBOUZAJLOHRPPX-WJDWOHSUSA-N -1 3 378.388 2.859 40 10 GFCBHM COc1cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc(OC)c1[O-] ZINC000409137079 533473797 /nfs/dbraw/zinc/47/37/97/533473797.db2.gz UYERFOWUEFXGTE-GDNBJRDFSA-N -1 3 384.413 2.810 40 10 GFCBHM [O-]c1c(CN2CCOCC2)cc(OCc2ccccc2)cc1CN1CCOCC1 ZINC000031924779 570507571 /nfs/dbraw/zinc/50/75/71/570507571.db2.gz OJVHAAHPIXUCGN-UHFFFAOYSA-N -1 3 398.503 2.636 40 10 GFCBHM O=Cc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc([O-])cc3)C2=O)cc1 ZINC000005552980 570445994 /nfs/dbraw/zinc/44/59/94/570445994.db2.gz ILLVTRRYGRHPNN-DHDCSXOGSA-N -1 3 384.438 2.751 40 10 GFCBHM COc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)cc1 ZINC000001236350 570565669 /nfs/dbraw/zinc/56/56/69/570565669.db2.gz RIKPRIGVHJKLFU-XNTDXEJSSA-N -1 3 386.454 2.947 40 10 GFCBHM CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Br)c1[O-] ZINC000408763599 528197002 /nfs/dbraw/zinc/19/70/02/528197002.db2.gz TXBSUAFTRBWVEV-WDZFZDKYSA-N -1 3 385.239 2.660 40 10 GFCBHM CC(=O)N[C@@H]1C[C@H](c2ccc([O-])c(CN3CCOCC3)c2)O[C@@H]2CCCC[C@@H]12 ZINC000257320749 570781430 /nfs/dbraw/zinc/78/14/30/570781430.db2.gz VYKUVPKQWKTIHK-YVNJGZBMSA-N -1 3 388.508 2.749 40 10 GFCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(OCC(=O)Nc3ccccc3)c2)S1 ZINC000408531080 526696435 /nfs/dbraw/zinc/69/64/35/526696435.db2.gz NZCWMNMFRIFZOO-BOPFTXTBSA-N -1 3 395.440 2.811 40 10 GFCBHM O=C([N-]N1C(=O)/C(=C/c2cnc3ccccc3n2)SC1=S)c1cccnc1 ZINC000054361170 222014141 /nfs/dbraw/zinc/01/41/41/222014141.db2.gz XBGVEECOAAQNAT-NVNXTCNLSA-N -1 3 393.453 2.571 40 10 GFCBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=Cc1ccc(OC)cc1 ZINC000004601900 204056782 /nfs/dbraw/zinc/05/67/82/204056782.db2.gz YXYVQFMLYXPIIT-GZTJUZNOSA-N -1 3 395.371 2.953 40 10 GFCBHM COc1ccc(CN2CCc3c(=O)[n-]c(N4CCC[C@@H](C)C4)nc3C2)c(O)c1 ZINC000072347339 136169021 /nfs/dbraw/zinc/16/90/21/136169021.db2.gz MAQSEJNAKKLYRS-CQSZACIVSA-N -1 3 384.480 2.691 40 10 GFCBHM O=c1[n-]c(N2CCCC2)nc2c1C[N@H+](Cc1c([O-])ccc3ccccc31)CC2 ZINC000012183055 204378662 /nfs/dbraw/zinc/37/86/62/204378662.db2.gz CETVUDQKDJFBAO-UHFFFAOYSA-N -1 3 376.460 2.787 40 10 GFCBHM O=c1[n-]c(N2CCCC2)nc2c1C[N@@H+](Cc1c([O-])ccc3ccccc31)CC2 ZINC000012183055 204378665 /nfs/dbraw/zinc/37/86/65/204378665.db2.gz CETVUDQKDJFBAO-UHFFFAOYSA-N -1 3 376.460 2.787 40 10 GFCBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCc1ccco1 ZINC000017081435 570919369 /nfs/dbraw/zinc/91/93/69/570919369.db2.gz FPFDSVYJDHKSAM-PDGQHHTCSA-N -1 3 398.375 2.517 40 10 GFCBHM [O-]c1c([C@H](c2ccccn2)N2CCN(CCO)CC2)cc(Cl)c2cccnc12 ZINC000020192781 570514666 /nfs/dbraw/zinc/51/46/66/570514666.db2.gz WIWZCNNACOHXCP-HXUWFJFHSA-N -1 3 398.894 2.688 40 10 GFCBHM [O-]c1c([C@H](c2ccc(F)cc2)N2CCN(CCO)CC2)ccc2cccnc12 ZINC000020507283 570521363 /nfs/dbraw/zinc/52/13/63/570521363.db2.gz WGPXCYGLFNPZSE-NRFANRHFSA-N -1 3 381.451 2.779 40 10 GFCBHM O=C([N-]N1C(=O)/C(=C/c2ccc3nccnc3c2)SC1=S)c1cccnc1 ZINC000054361130 209112746 /nfs/dbraw/zinc/11/27/46/209112746.db2.gz MWTKPAYTQMVTBS-DHDCSXOGSA-N -1 3 393.453 2.571 40 10 GFCBHM CCN(CC)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)NC3=O)c2C)cc1 ZINC000408995642 528292247 /nfs/dbraw/zinc/29/22/47/528292247.db2.gz MRLHIKYQYJZZMM-UHFFFAOYSA-N -1 3 396.516 2.855 40 10 GFCBHM O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3ccccc3[O-])n2)c1 ZINC000015674861 560231230 /nfs/dbraw/zinc/23/12/30/560231230.db2.gz OMKHAEUAKHZQLL-CVEARBPZSA-N -1 3 382.376 2.658 40 10 biogenic,in-vitro GFCBHM Cn1ccnc1-c1nccnc1[C@@H]1CCCN(Cc2ccc(O)c(C(=O)[O-])c2)C1 ZINC000257222975 209057048 /nfs/dbraw/zinc/05/70/48/209057048.db2.gz DVJCBFNVISPQNN-OAHLLOKOSA-N -1 3 393.447 2.661 40 10 GFCBHM O=C([N-]N1C(=O)/C(=C/c2cnc3ccccc3n2)SC1=S)c1ccncc1 ZINC000054361169 209112910 /nfs/dbraw/zinc/11/29/10/209112910.db2.gz VFJAESMNLALTQI-DHDCSXOGSA-N -1 3 393.453 2.571 40 10 GFCBHM O=Cc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)cc1 ZINC000005552976 570445925 /nfs/dbraw/zinc/44/59/25/570445925.db2.gz RORCRBSARVGESF-DHDCSXOGSA-N -1 3 384.438 2.751 40 10 GFCBHM O=Cc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)cc1 ZINC000005552978 570445877 /nfs/dbraw/zinc/44/58/77/570445877.db2.gz QHMFLJFKMSWORO-NVNXTCNLSA-N -1 3 384.438 2.751 40 10 GFCBHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Br)c1OC ZINC000408752223 528197475 /nfs/dbraw/zinc/19/74/75/528197475.db2.gz GTFLFUVPQHMQCV-GHXNOFRVSA-N -1 3 399.266 2.963 40 10 GFCBHM O=c1[n-]c(N2CCCC2)nc2c1CN(Cc1ccc(N3CCCC3)c(F)c1)CC2 ZINC000072389568 211107947 /nfs/dbraw/zinc/10/79/47/211107947.db2.gz SEUXOQLNIDNOLQ-UHFFFAOYSA-N -1 3 397.498 2.668 40 10 GFCBHM COc1ccccc1/C=C1/SC(=S)N(NC(=O)c2ccc([O-])cc2)C1=O ZINC000001246653 209317426 /nfs/dbraw/zinc/31/74/26/209317426.db2.gz FMHLMMRKRMXJIS-XNTDXEJSSA-N -1 3 386.454 2.947 40 10 GFCBHM [O-]c1c([C@@H](c2ccccn2)N2CCN(CCO)CC2)cc(Cl)c2cccnc12 ZINC000020192783 210320840 /nfs/dbraw/zinc/32/08/40/210320840.db2.gz WIWZCNNACOHXCP-FQEVSTJZSA-N -1 3 398.894 2.688 40 10 GFCBHM Cc1cc(N2CCCC2)ccc1CN1CCc2nc(N3CCCC3)[n-]c(=O)c2C1 ZINC000019570674 210268639 /nfs/dbraw/zinc/26/86/39/210268639.db2.gz AZEQPOMRQDLPRI-UHFFFAOYSA-N -1 3 393.535 2.837 40 10 GFCBHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000408526233 528150445 /nfs/dbraw/zinc/15/04/45/528150445.db2.gz ALBUKNIMLBXHFZ-ATVHPVEESA-N -1 3 375.432 2.904 40 10 GFCBHM COc1ccc(CN2CCc3c(nc(C(C)C)nc3N3CCOCC3)C2)c([O-])c1 ZINC000019453703 570986324 /nfs/dbraw/zinc/98/63/24/570986324.db2.gz DKZLEPSQGYDDCD-UHFFFAOYSA-N -1 3 398.507 2.709 40 10 GFCBHM O=c1[n-]c(N2CCCC2)nc2c1CCN(Cc1ccc(N3CCCC3)c(F)c1)C2 ZINC000012117798 221151953 /nfs/dbraw/zinc/15/19/53/221151953.db2.gz ZJOHQVYINVJPFP-UHFFFAOYSA-N -1 3 397.498 2.668 40 10 GFCBHM O=C([N-]N1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S)c1cccnc1 ZINC000102726724 570291834 /nfs/dbraw/zinc/29/18/34/570291834.db2.gz TXTAZHPDNDGJOM-SXGWCWSVSA-N -1 3 395.465 2.947 40 10 GFCBHM COc1ccc(Cl)cc1S(=O)(=O)[N-]Cc1ccc(N2CCOCC2)cc1 ZINC000049740596 132438662 /nfs/dbraw/zinc/43/86/62/132438662.db2.gz BJHHGBGQYVSTBJ-UHFFFAOYSA-N -1 3 396.896 2.664 40 10 GFCBHM O=C(NN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1ccc([O-])cc1 ZINC000005236071 570432054 /nfs/dbraw/zinc/43/20/54/570432054.db2.gz TVGSENPWEDNBPB-ZROIWOOFSA-N -1 3 396.453 2.815 40 10 GFCBHM O=C(COc1cc(Cl)c(Cl)cc1Cl)[N-]N1C(=O)CSC1=S ZINC000016758329 221370748 /nfs/dbraw/zinc/37/07/48/221370748.db2.gz XWWRDSAXDCFSPT-UHFFFAOYSA-N -1 3 385.681 2.917 40 10 GFCBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NC1CCCC1 ZINC000112122202 533320478 /nfs/dbraw/zinc/32/04/78/533320478.db2.gz CAHNOIIASPBRFR-PDGQHHTCSA-N -1 3 386.408 2.667 40 10 GFCBHM O=c1[n-]c(N2CCCC2)nc2c1CN(Cc1ccc(N3CCCC3)cc1)CC2 ZINC000012117861 221151825 /nfs/dbraw/zinc/15/18/25/221151825.db2.gz JXAVKYZKTMOJHN-UHFFFAOYSA-N -1 3 379.508 2.529 40 10 GFCBHM CCC(=O)Nc1cc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)ccc1OC ZINC000408697648 528424696 /nfs/dbraw/zinc/42/46/96/528424696.db2.gz KLFQNLJTHQTPKT-UHFFFAOYSA-N -1 3 378.406 2.573 40 10 GFCBHM