smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)N[C@@H]2CCc3cc(Cl)ccc32)[nH]c2nc(=O)[n-]c(=O)c1-2 ZINC000155332894 545513064 /nfs/dbraw/zinc/51/30/64/545513064.db2.gz YJRPPFSSWRWTCL-GFCCVEGCSA-N -2 0 370.796 2.403 10 0 FEAERL CCCC[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1[O-])C(=O)[O-] ZINC000263562789 672936488 /nfs/dbraw/zinc/93/64/88/672936488.db2.gz SVWGPONLPHZUQA-SECBINFHSA-N -2 0 355.334 2.333 10 0 FEAERL O=c1cc(-c2ccc(O)cc2)oc2cc(OS(=O)(=O)[O-])cc([O-])c12 ZINC000014807611 539605935 /nfs/dbraw/zinc/60/59/35/539605935.db2.gz UQUHXFINOFUDCC-UHFFFAOYSA-N -2 0 350.304 2.053 10 0 endogenous,in-man FEAERL O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc(Br)cn2)c1 ZINC000034936906 539978558 /nfs/dbraw/zinc/97/85/58/539978558.db2.gz CTUFZLULABOTCA-UHFFFAOYSA-N -2 0 357.185 2.343 10 0 FEAERL O=C([O-])/C=C/C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)[O-])cc1 ZINC000059432295 205282331 /nfs/dbraw/zinc/28/23/31/205282331.db2.gz HWUYUCXGPFNEOQ-MDZDMXLPSA-N -2 0 354.318 2.216 10 0 FEAERL CC(C)(C)OC(=O)Cn1cc(-c2cccc(C(=O)[O-])c2)cc(C(=O)[O-])c1=O ZINC000725261965 570526823 /nfs/dbraw/zinc/52/68/23/570526823.db2.gz ONGOHEKCSFDVSO-UHFFFAOYSA-N -2 0 373.361 2.253 10 0 FEAERL O=C([O-])c1cccnc1[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000006858647 539439907 /nfs/dbraw/zinc/43/99/07/539439907.db2.gz RJCKKOCMSZDXOP-UHFFFAOYSA-N -2 0 363.214 2.405 10 0 FEAERL Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])sc2Br)on1 ZINC000037465967 205026551 /nfs/dbraw/zinc/02/65/51/205026551.db2.gz IDVBPUWVLKJSKS-UHFFFAOYSA-N -2 0 367.202 2.306 10 0 FEAERL O=C([O-])c1cc(Cc2cc(C(=O)[O-])cc3c2OCOC3)c2c(c1)COCO2 ZINC000035576408 206764602 /nfs/dbraw/zinc/76/46/02/206764602.db2.gz YCTHZZOFDKVPKZ-UHFFFAOYSA-N -2 0 372.329 2.407 10 0 FEAERL O=C([O-])c1cc(S(=O)(=O)[N-]c2nccs2)ccc1Br ZINC000037300750 208178252 /nfs/dbraw/zinc/17/82/52/208178252.db2.gz CWZRFYYCNOAWPK-UHFFFAOYSA-N -2 0 363.214 2.405 10 0 FEAERL O=C([O-])CC[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)[O-])C1 ZINC000263471273 328942135 /nfs/dbraw/zinc/94/21/35/328942135.db2.gz LLNKAWIFJGDXSQ-RZQQEMMASA-N -2 0 374.437 2.359 10 0 FEAERL Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]c1cnc(Cl)c(C(=O)[O-])c1 ZINC000079103024 670600599 /nfs/dbraw/zinc/60/05/99/670600599.db2.gz HJWCFCJUDLFQLZ-UHFFFAOYSA-N -2 0 371.758 2.451 10 0 FEAERL Cc1ccc([N-]S(C)(=O)=O)c(C(=O)NCCCCCCC(=O)[O-])c1 ZINC000263060284 328912090 /nfs/dbraw/zinc/91/20/90/328912090.db2.gz YETZHPMNXXWPDI-UHFFFAOYSA-N -2 0 356.444 2.131 10 0 FEAERL CCCC[C@H]([N-]S(=O)(=O)c1nc(C)c(Br)s1)C(=O)[O-] ZINC000263474405 672933698 /nfs/dbraw/zinc/93/36/98/672933698.db2.gz ITUHRUMLEQJTON-ZETCQYMHSA-N -2 0 371.278 2.136 10 0 FEAERL Cc1cccc(N[C@@H]2CC(=O)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)c1 ZINC000102312382 209234562 /nfs/dbraw/zinc/23/45/62/209234562.db2.gz XTXYPEDCWXWJAY-OAHLLOKOSA-N -2 0 368.345 2.135 10 0 FEAERL O=C([O-])Cc1cc(Br)c(CC(=O)[O-])cc1Br ZINC000147096735 544443965 /nfs/dbraw/zinc/44/39/65/544443965.db2.gz QHFDINIDTSXWMR-UHFFFAOYSA-N -2 0 351.978 2.466 10 0 FEAERL O=C([O-])c1cc(Br)ccc1[N-]S(=O)(=O)c1cccnc1 ZINC000048446723 540363186 /nfs/dbraw/zinc/36/31/86/540363186.db2.gz QDFOVYXGVLYCRM-UHFFFAOYSA-N -2 0 357.185 2.343 10 0 FEAERL CCn1cnc(S(=O)(=O)[N-]c2cc(Br)ccc2C(=O)[O-])c1 ZINC000118746612 543657887 /nfs/dbraw/zinc/65/78/87/543657887.db2.gz WITMTNSTKKWNTP-UHFFFAOYSA-N -2 0 374.216 2.165 10 0 FEAERL CCCOc1ccc(CC2C(=O)N=C(SCC(=O)[O-])N=C2[O-])cc1 ZINC000020595514 211289511 /nfs/dbraw/zinc/28/95/11/211289511.db2.gz OQMAAFKPZFTNLC-UHFFFAOYSA-N -2 0 350.396 2.444 10 0 FEAERL CC(C)(C)OC(=O)Cn1cc(-c2ccccc2C(=O)[O-])cc(C(=O)[O-])c1=O ZINC000725262210 570527206 /nfs/dbraw/zinc/52/72/06/570527206.db2.gz DZHVDJBFYUOGLX-UHFFFAOYSA-N -2 0 373.361 2.253 10 0 FEAERL O=C([O-])COc1ccc(C=NN=Cc2ccc(OCC(=O)[O-])cc2)cc1 ZINC000254378623 549700477 /nfs/dbraw/zinc/70/04/77/549700477.db2.gz VCCWVRJZFOTRHV-UHFFFAOYSA-N -2 0 356.334 2.066 10 0 FEAERL O=C([O-])[C@H]1CCCCN1S(=O)(=O)c1cc(C(F)(F)F)ccc1[O-] ZINC000263484120 328943156 /nfs/dbraw/zinc/94/31/56/328943156.db2.gz LZTKRZMQJMBAMY-SECBINFHSA-N -2 0 353.318 2.039 10 0 FEAERL COc1ccc(Cl)cc1C(=O)NCCc1ccc(P(=O)([O-])[O-])cc1 ZINC000097974194 222217757 /nfs/dbraw/zinc/21/77/57/222217757.db2.gz JBPITJXQKNITNH-UHFFFAOYSA-N -2 0 369.741 2.124 10 0 FEAERL O=C([O-])[C@@H]1CCCCN1S(=O)(=O)c1cc(C(F)(F)F)ccc1[O-] ZINC000263484121 672934379 /nfs/dbraw/zinc/93/43/79/672934379.db2.gz LZTKRZMQJMBAMY-VIFPVBQESA-N -2 0 353.318 2.039 10 0 FEAERL COc1cc(C)ccc1OCC(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000013169430 220060814 /nfs/dbraw/zinc/06/08/14/220060814.db2.gz RENBMVGHHSRSCB-UHFFFAOYSA-N -2 0 359.334 2.418 10 0 FEAERL Cc1ccc([N-]S(C)(=O)=O)c(C(=O)N2CCC[C@H](CCC(=O)[O-])C2)c1 ZINC000262118441 328843618 /nfs/dbraw/zinc/84/36/18/328843618.db2.gz GDUYWRPIWHKAJX-CYBMUJFWSA-N -2 0 368.455 2.084 10 0 FEAERL Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1 ZINC000254800918 549702086 /nfs/dbraw/zinc/70/20/86/549702086.db2.gz NKTYUDPGWKZYKR-UHFFFAOYSA-N -2 0 358.379 2.124 10 0 FEAERL O=C([O-])c1cccc(NC(=O)c2ccc(SCc3nnn[n-]3)cc2)c1 ZINC000115662199 543580103 /nfs/dbraw/zinc/58/01/03/543580103.db2.gz YMBDBPRPSFLZTC-UHFFFAOYSA-N -2 0 355.379 2.443 10 0 FEAERL O=C([O-])c1cc(Br)cc([N-]S(=O)(=O)c2cccnc2)c1 ZINC000166579420 327082661 /nfs/dbraw/zinc/08/26/61/327082661.db2.gz WROLTNIQNHJJTF-UHFFFAOYSA-N -2 0 357.185 2.343 10 0 FEAERL O=C([O-])c1cccnc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000006858643 539439862 /nfs/dbraw/zinc/43/98/62/539439862.db2.gz CFOBBNMZIWRUTF-UHFFFAOYSA-N -2 0 357.185 2.343 10 0 FEAERL O=C([O-])CCc1c(C(=O)[O-])[nH]c2cccc(I)c21 ZINC000103297415 222332972 /nfs/dbraw/zinc/33/29/72/222332972.db2.gz OZTRKLQNMQQBRN-UHFFFAOYSA-N -2 0 359.119 2.488 10 0 FEAERL Cc1ccccc1N[C@@H]1CC(=O)N(c2cc(C(=O)[O-])cc(C(=O)[O-])c2)C1=O ZINC000102312380 222293528 /nfs/dbraw/zinc/29/35/28/222293528.db2.gz PJGVJLGNVWBJNU-OAHLLOKOSA-N -2 0 368.345 2.135 10 0 FEAERL Cc1ccc([N-]S(C)(=O)=O)c(C(=O)NCC2(C(=O)[O-])CCCCC2)c1 ZINC000262720779 549842602 /nfs/dbraw/zinc/84/26/02/549842602.db2.gz DWWXHCLYOQWPKZ-UHFFFAOYSA-N -2 0 368.455 2.131 10 0 FEAERL c1csc([N-]c2nc([N-]c3nccs3)nc(N3CCOCC3)n2)n1 ZINC000028047314 539824635 /nfs/dbraw/zinc/82/46/35/539824635.db2.gz OOYZRBPKJIIRNH-UHFFFAOYSA-N -2 0 362.444 2.108 10 0 FEAERL O=C([O-])c1ccc(Br)c(S(=O)(=O)[N-]c2nccs2)c1 ZINC000034937247 539978459 /nfs/dbraw/zinc/97/84/59/539978459.db2.gz GCSFTFCEQRTUDJ-UHFFFAOYSA-N -2 0 363.214 2.405 10 0 FEAERL CCCC[C@@H]([N-]S(=O)(=O)c1nc(C)c(Br)s1)C(=O)[O-] ZINC000263548255 672935738 /nfs/dbraw/zinc/93/57/38/672935738.db2.gz ITUHRUMLEQJTON-SSDOTTSWSA-N -2 0 371.278 2.136 10 0 FEAERL O=C([O-])c1ccc(Br)cc1[N-]S(=O)(=O)c1cccnc1 ZINC000037742543 539997307 /nfs/dbraw/zinc/99/73/07/539997307.db2.gz OLSYKOBELVDHAQ-UHFFFAOYSA-N -2 0 357.185 2.343 10 0 FEAERL CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N(C)C)cc1 ZINC000064472402 205299725 /nfs/dbraw/zinc/29/97/25/205299725.db2.gz CWEYUVUSVMGRRS-UHFFFAOYSA-N -2 0 365.411 2.045 10 0 FEAERL COc1ccccc1OCCn1c(=O)c2ccc(C(=O)[O-])cc2[n-]c1=S ZINC000070460443 541734947 /nfs/dbraw/zinc/73/49/47/541734947.db2.gz JWGDKRBUXCEJIL-UHFFFAOYSA-N -2 0 372.402 2.471 10 0 FEAERL O=c1cc(-c2nc3c([nH]2)C(=O)NC[C@@H](c2ccc(Cl)cc2)C3)nc[nH]1 ZINC000102457877 209235738 /nfs/dbraw/zinc/23/57/38/209235738.db2.gz KTUDBDMVIXNVPD-JTQLQIEISA-N -2 0 355.785 2.295 10 0 FEAERL CCCC[C@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1[O-])C(=O)[O-] ZINC000263500792 672934752 /nfs/dbraw/zinc/93/47/52/672934752.db2.gz SVWGPONLPHZUQA-VIFPVBQESA-N -2 0 355.334 2.333 10 0 FEAERL Cc1cc(C(=O)N[C@H]2CCc3cc(Cl)ccc32)[nH]c2nc(=O)[n-]c(=O)c1-2 ZINC000155332981 545512787 /nfs/dbraw/zinc/51/27/87/545512787.db2.gz YJRPPFSSWRWTCL-LBPRGKRZSA-N -2 0 370.796 2.403 10 0 FEAERL Cc1ccc(N[C@@H]2CC(=O)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)cc1 ZINC000102312386 209234926 /nfs/dbraw/zinc/23/49/26/209234926.db2.gz LCHPAMMOLNUHDS-OAHLLOKOSA-N -2 0 368.345 2.135 10 0 FEAERL Nc1ccc(-c2nc3ccc(C(=O)[O-])c(S(=O)(=O)[O-])c3s2)cc1 ZINC000095934879 542983758 /nfs/dbraw/zinc/98/37/58/542983758.db2.gz KRIVNWDOFBMCPN-UHFFFAOYSA-N -2 0 350.377 2.490 10 0 FEAERL Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Br)on1 ZINC000034957246 539979004 /nfs/dbraw/zinc/97/90/04/539979004.db2.gz HRNCUNKTKJUPII-UHFFFAOYSA-N -2 0 361.173 2.245 10 0 FEAERL Cc1cc([O-])c(C=O)c2c1C(=O)Oc1c(CO)c(O)c(C(=O)[O-])c(C)c1O2 ZINC000006069552 291054283 /nfs/dbraw/zinc/05/42/83/291054283.db2.gz VOXMONAUSQZPTP-UHFFFAOYSA-N -2 0 374.301 2.043 10 0 biogenic,in-vitro FEAERL COc1cc(/C=C2/NC(=O)[N-]C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000013942858 211064702 /nfs/dbraw/zinc/06/47/02/211064702.db2.gz FIEGWROUEMSNIZ-RIYZIHGNSA-N -2 0 368.345 2.153 10 0 FEAERL O=C([O-])c1ccc(NC(=O)c2ccc(SCc3nnn[n-]3)cc2)cc1 ZINC000115655298 543579857 /nfs/dbraw/zinc/57/98/57/543579857.db2.gz XYQXLOQUBZXCAC-UHFFFAOYSA-N -2 0 355.379 2.443 10 0 FEAERL O=C([O-])/C=C/C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)[O-])c1 ZINC000059432297 221126516 /nfs/dbraw/zinc/12/65/16/221126516.db2.gz IKRBGENSALBOHN-CMDGGOBGSA-N -2 0 354.318 2.216 10 0 FEAERL Cc1ccc([N-]S(C)(=O)=O)c(C(=O)N2CCC[C@@H](CCC(=O)[O-])C2)c1 ZINC000262118442 328843734 /nfs/dbraw/zinc/84/37/34/328843734.db2.gz GDUYWRPIWHKAJX-ZDUSSCGKSA-N -2 0 368.455 2.084 10 0 FEAERL O=C([O-])[C@@H]1CN(C(=O)c2cc(F)c(F)c([O-])c2F)C[C@H]1C(F)(F)F ZINC000263377757 328936568 /nfs/dbraw/zinc/93/65/68/328936568.db2.gz BCPVPDGRBVRCFU-PHDIDXHHSA-N -2 0 357.206 2.145 10 0 FEAERL O=C([O-])c1cnc(N2CCCC2)c([N-]S(=O)(=O)c2cccs2)c1 ZINC000064843889 221153300 /nfs/dbraw/zinc/15/33/00/221153300.db2.gz RWONDQHOUKEXLR-UHFFFAOYSA-N -2 0 353.425 2.242 10 0 FEAERL Cc1ccccc1S(=O)(=O)[N-]c1cc(C(=O)[O-])cnc1N1CCCC1 ZINC000064843899 221153945 /nfs/dbraw/zinc/15/39/45/221153945.db2.gz JRIFHYYXGQIIIO-UHFFFAOYSA-N -2 0 361.423 2.489 10 0 FEAERL