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)Cn1c(=O)[n-]c2c(ccn(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c2=O)c1=O ZINC000001538434 562920715 /nfs/dbraw/zinc/92/07/15/562920715.db2.gz ULZFZBUSHMTYQC-GFCCVEGCSA-N -1 1 460.365 -0.703 1 0 JBAFMM Nc1nc2c(c(=O)[nH]1)N1C=[N+](c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@H]1CN2 ZINC000004650685 562933575 /nfs/dbraw/zinc/93/35/75/562933575.db2.gz MEANFMOQMXYMCT-CHWSQXEVSA-O -1 1 456.439 -0.614 1 0 JBAFMM Nc1nc2c(c(=O)[nH]1)N1C=[N+](c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@@H]1CN2 ZINC000005385485 562933968 /nfs/dbraw/zinc/93/39/68/562933968.db2.gz MEANFMOQMXYMCT-QWHCGFSZSA-O -1 1 456.439 -0.614 1 0 JBAFMM NC(=O)C[C@H](NC(=O)C1(NC(=O)CCc2ccc(C[P@](=O)([O-])O)cc2)CCCCC1)C(N)=O ZINC000013521822 562971035 /nfs/dbraw/zinc/97/10/35/562971035.db2.gz FXKHQBNGLUTFLT-INIZCTEOSA-N -1 1 482.474 -0.039 1 0 JBAFMM Cc1c(=O)[nH]c(=O)n(COCCNC(=O)CNC[P@](=O)([O-])O)c1Sc1ccccc1 ZINC000013652194 562981777 /nfs/dbraw/zinc/98/17/77/562981777.db2.gz SDCQAMVHFAAOLE-UHFFFAOYSA-N -1 1 458.433 -0.189 1 0 JBAFMM COC(=O)Cn1c(=O)[n-]c2c(ccn(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2=O)c1=O ZINC000013746987 562988282 /nfs/dbraw/zinc/98/82/82/562988282.db2.gz ULZFZBUSHMTYQC-LBPRGKRZSA-N -1 1 460.365 -0.703 1 0 JBAFMM C[N@@H+](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)[C@@H]1CNc2nc(N)[nH]c(=O)c2C1 ZINC000013820131 562997384 /nfs/dbraw/zinc/99/73/84/562997384.db2.gz KXOQULHDJQKBOP-ZFWWWQNUSA-N -1 1 458.475 -0.132 1 0 JBAFMM C[N@@H+](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)[C@H]1CNc2nc(N)[nH]c(=O)c2C1 ZINC000013820133 562997400 /nfs/dbraw/zinc/99/74/00/562997400.db2.gz KXOQULHDJQKBOP-HIFRSBDPSA-N -1 1 458.475 -0.132 1 0 JBAFMM O=c1[n-]c(=O)c(Br)c(N2CCN(c3[nH]c(=O)[nH]c(=O)c3Br)CC2)[nH]1 ZINC000014972707 563009852 /nfs/dbraw/zinc/00/98/52/563009852.db2.gz ANWJTXRNAAQVAQ-UHFFFAOYSA-N -1 1 464.074 -0.709 1 0 JBAFMM NC(=O)C[C@@H]1NC(=O)[C@@H](N)Cc2ccc(O)c(c2)Oc2ccc(cc2)C[C@@H](C(=O)[O-])NC1=O ZINC000026506907 563029489 /nfs/dbraw/zinc/02/94/89/563029489.db2.gz NCUQHNVGWPTBRI-JYJNAYRXSA-N -1 1 456.455 -0.460 1 0 JBAFMM COc1ccc2cc1Oc1ccc(cc1)C[C@@H](C(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C2 ZINC000026566365 563029632 /nfs/dbraw/zinc/02/96/32/563029632.db2.gz GDRXSYCFWCIGRB-ULQDDVLXSA-N -1 1 470.482 -0.157 1 0 JBAFMM CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nc(=O)c(=O)[n-]n3C)CS(=O)(=O)[C@H]12 ZINC000026574109 563030207 /nfs/dbraw/zinc/03/02/07/563030207.db2.gz BDHIKOSEXLHAKU-IINYFYTJSA-N -1 1 474.517 -0.820 1 0 JBAFMM CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nc(=O)c(=O)[n-]n3C)CS(=O)(=O)[C@@H]12 ZINC000026574111 563030210 /nfs/dbraw/zinc/03/02/10/563030210.db2.gz BDHIKOSEXLHAKU-HZMBPMFUSA-N -1 1 474.517 -0.820 1 0 JBAFMM CCCn1c(=O)n([C@@H]2CC[C@@H](COC(=O)COC)O2)c2nc(NC(=O)COC)[n-]c(=O)c21 ZINC000027106620 563040314 /nfs/dbraw/zinc/04/03/14/563040314.db2.gz NGWICMJKWPBLEM-AAEUAGOBSA-N -1 1 453.452 -0.252 1 0 JBAFMM CCCn1c(=O)n([C@H]2CC[C@@H](COC(=O)COC)O2)c2nc(NC(=O)COC)[n-]c(=O)c21 ZINC000027106622 563040391 /nfs/dbraw/zinc/04/03/91/563040391.db2.gz NGWICMJKWPBLEM-WCQYABFASA-N -1 1 453.452 -0.252 1 0 JBAFMM CCCn1c(=O)n([C@@H]2CC[C@H](COC(=O)COC)O2)c2nc(NC(=O)COC)[n-]c(=O)c21 ZINC000027106625 563040377 /nfs/dbraw/zinc/04/03/77/563040377.db2.gz NGWICMJKWPBLEM-YPMHNXCESA-N -1 1 453.452 -0.252 1 0 JBAFMM CCCn1c(=O)n([C@H]2CC[C@H](COC(=O)COC)O2)c2nc(NC(=O)COC)[n-]c(=O)c21 ZINC000027106626 563040343 /nfs/dbraw/zinc/04/03/43/563040343.db2.gz NGWICMJKWPBLEM-DGCLKSJQSA-N -1 1 453.452 -0.252 1 0 JBAFMM Nc1nc2c(c(=O)[n-]1)n(Cc1ccc(OCc3ccccc3)cc1)c(=O)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000027109045 563040529 /nfs/dbraw/zinc/04/05/29/563040529.db2.gz MUUHWQHWSCCQKS-OSGXGRJZSA-N -1 1 495.492 -0.293 1 0 JBAFMM Nc1nc2c(c(=O)[n-]1)n(Cc1ccc(OCc3ccccc3)cc1)c(=O)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000027109048 563040559 /nfs/dbraw/zinc/04/05/59/563040559.db2.gz MUUHWQHWSCCQKS-VGYLUTEMSA-N -1 1 495.492 -0.293 1 0 JBAFMM Nc1nc2c(c(=O)[n-]1)n(Cc1ccc(OCc3ccccc3)cc1)c(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000027109051 563040563 /nfs/dbraw/zinc/04/05/63/563040563.db2.gz MUUHWQHWSCCQKS-WGQQHEPDSA-N -1 1 495.492 -0.293 1 0 JBAFMM Nc1nc2c(c(=O)[n-]1)n(Cc1ccc(OCc3ccccc3)cc1)c(=O)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000027109054 563040567 /nfs/dbraw/zinc/04/05/67/563040567.db2.gz MUUHWQHWSCCQKS-KIQACKJLSA-N -1 1 495.492 -0.293 1 0 JBAFMM Nc1nc2c(c(=O)[n-]1)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000027180569 563040734 /nfs/dbraw/zinc/04/07/34/563040734.db2.gz JEXXNDWDGLWNNS-AYIJCJCZSA-N -1 1 458.258 -0.565 1 0 JBAFMM Nc1nc2c(c(=O)[n-]1)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000027180574 563040772 /nfs/dbraw/zinc/04/07/72/563040772.db2.gz JEXXNDWDGLWNNS-NFOTXUCKSA-N -1 1 458.258 -0.565 1 0 JBAFMM Nc1nc2c(c(=O)[n-]1)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000027180580 563040750 /nfs/dbraw/zinc/04/07/50/563040750.db2.gz JEXXNDWDGLWNNS-SDBHATRESA-N -1 1 458.258 -0.565 1 0 JBAFMM Nc1nc2c(c(=O)[n-]1)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000027180585 563040781 /nfs/dbraw/zinc/04/07/81/563040781.db2.gz JEXXNDWDGLWNNS-CGEWXTDFSA-N -1 1 458.258 -0.565 1 0 JBAFMM C[N@@H+](Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)[C@@H]1CNc2nc(N)[nH]c(=O)c2C1 ZINC000027707941 563049624 /nfs/dbraw/zinc/04/96/24/563049624.db2.gz KXOQULHDJQKBOP-DZGCQCFKSA-N -1 1 458.475 -0.132 1 0 JBAFMM CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000028230258 563058280 /nfs/dbraw/zinc/05/82/80/563058280.db2.gz AHUSTLAWBZHQAH-RUZYHRDJSA-N -1 1 478.546 -0.656 1 0 JBAFMM OCc1cnn(-c2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c([N-]c3ncc4ccccc4n3)n2)c1 ZINC000028817738 563079962 /nfs/dbraw/zinc/07/99/62/563079962.db2.gz JTJKCSSYQFNNON-WVSUBDOOSA-N -1 1 491.468 -0.197 1 0 JBAFMM O=C([O-])CNC(=O)CNC[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCc1ccc(O)cc1 ZINC000029391595 563101763 /nfs/dbraw/zinc/10/17/63/563101763.db2.gz SCHQJAFUSVBIDI-IBGZPJMESA-N -1 1 470.526 -0.041 1 0 JBAFMM O=C([O-])CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NCCNC(=O)CCc1ccc(O)cc1 ZINC000029393796 563102011 /nfs/dbraw/zinc/10/20/11/563102011.db2.gz HFMZBGGCNOXGQD-FQEVSTJZSA-N -1 1 470.526 -0.041 1 0 JBAFMM CC[C@@]1(C)Oc2cc(ccc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)[O-] ZINC000031458689 563108130 /nfs/dbraw/zinc/10/81/30/563108130.db2.gz GDXLZSYACWZHOC-ZNRYNLAGSA-N -1 1 494.545 -0.599 1 0 in-vivo JBAFMM N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCCCCCCCCCCCC(=O)[O-] ZINC000032053335 563109379 /nfs/dbraw/zinc/10/93/79/563109379.db2.gz NHINDLVLJITGNM-UMHMBGBOSA-N -1 1 464.556 -0.768 1 0 JBAFMM N[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCCCCCCCCCCCC(=O)[O-] ZINC000032053338 563109409 /nfs/dbraw/zinc/10/94/09/563109409.db2.gz NHINDLVLJITGNM-RBLGNVBDSA-N -1 1 464.556 -0.768 1 0 JBAFMM COc1ccc([C@H]2CC(=O)c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3O2)cc1O ZINC000033831590 560088711 /nfs/dbraw/zinc/08/87/11/560088711.db2.gz QSLBWGKNSBMTJL-FRWWQRSRSA-N -1 1 464.423 -0.008 1 0 biogenic,in-vitro JBAFMM Cn1nc(C(=N)N)nc1CNC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-] ZINC000036107709 563122294 /nfs/dbraw/zinc/12/22/94/563122294.db2.gz LGGXLOFWVITLCU-CABCVRRESA-N -1 1 460.539 -0.504 1 0 JBAFMM N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000038472737 563134762 /nfs/dbraw/zinc/13/47/62/563134762.db2.gz SJJJDHQSDPUBMH-ICSRJNTNSA-N -1 1 481.509 -0.212 1 0 JBAFMM Cc1ccc(S(=O)(=O)N(CCOC[P@](=O)([O-])O)Cn2cc(F)c(=O)[nH]c2=O)cc1 ZINC000043022433 563165161 /nfs/dbraw/zinc/16/51/61/563165161.db2.gz POTWYPOBUJMTSF-UHFFFAOYSA-N -1 1 451.369 -0.216 1 0 JBAFMM Cc1cc([O-])c(C(c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)c2c(O)cc(C)oc2=O)c(=O)o1 ZINC000045369239 563193597 /nfs/dbraw/zinc/19/35/97/563193597.db2.gz MYXAGCLDKFPTJL-NILFDRSVSA-N -1 1 490.421 -0.708 1 0 JBAFMM C[N+]1=c2c(=O)[nH]c(N)nc2=NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000070451053 291428873 /nfs/dbraw/zinc/42/88/73/291428873.db2.gz QTGAYXRIEBVLQM-STQMWFEESA-O -1 1 458.455 -0.495 1 0 biogenic,in-vitro JBAFMM O=C(NCCN1CCOCC1)c1c[n-]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000013133553 562961554 /nfs/dbraw/zinc/96/15/54/562961554.db2.gz QOZRXXQPZZJHJQ-UHFFFAOYSA-N -1 1 450.517 -0.389 3 0 JBAFMM