smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cc(NS(=O)(=O)c2cccc(Cl)c2F)ccc1Cl ZINC000047318102 206080683 /nfs/dbraw/zinc/08/06/83/206080683.db2.gz YEKWHMRLTZZRSC-UHFFFAOYSA-N -1 2 364.181 3.632 50 0 FHAALM Cc1cc(S(=O)(=O)Nc2ccc3c4c(cccc42)CC3)sc1C(=O)[O-] ZINC000058418926 221118411 /nfs/dbraw/zinc/11/84/11/221118411.db2.gz OPGKWYKBWLYTDQ-UHFFFAOYSA-N -1 2 373.455 3.807 50 0 FHAALM Cc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1c(Cl)cccc1Cl ZINC000023805067 568426717 /nfs/dbraw/zinc/42/67/17/568426717.db2.gz WZSABUGVQKEYOG-UHFFFAOYSA-N -1 2 360.218 3.801 50 0 FHAALM CCc1cc2c(cc1O)oc(CCC(=O)[O-])c(-c1nc(C)cs1)c2=O ZINC000019522840 571326478 /nfs/dbraw/zinc/32/64/78/571326478.db2.gz ZYEPAHVOEAWWEJ-UHFFFAOYSA-N -1 2 359.403 3.510 50 0 FHAALM Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])cc(C(F)(F)F)c2)s1 ZINC000052471866 206220826 /nfs/dbraw/zinc/22/08/26/206220826.db2.gz ODTIRNGCWCAKCS-UHFFFAOYSA-N -1 2 365.354 3.574 50 0 FHAALM CCc1cc2c(cc1O)oc(CCCC(=O)[O-])c(-c1nc(C)cs1)c2=O ZINC000022289134 203923783 /nfs/dbraw/zinc/92/37/83/203923783.db2.gz CAIIQVGXMXEZRA-UHFFFAOYSA-N -1 2 373.430 3.900 50 0 FHAALM O=C([O-])c1ccc(-n2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)cc1 ZINC000008996525 204352207 /nfs/dbraw/zinc/35/22/07/204352207.db2.gz PVVPDIJFJKFEOL-UHFFFAOYSA-N -1 2 363.402 3.685 50 0 FHAALM O=C([O-])c1cccc(NS(=O)(=O)c2cc(Cl)sc2Cl)c1 ZINC000012541594 206293189 /nfs/dbraw/zinc/29/31/89/206293189.db2.gz JBIMIIHYQULNIN-UHFFFAOYSA-N -1 2 352.220 3.554 50 0 FHAALM Cc1cc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)sc1C(=O)[O-] ZINC000037238903 571266453 /nfs/dbraw/zinc/26/64/53/571266453.db2.gz YPLZIKHIXFMZEX-UHFFFAOYSA-N -1 2 366.247 3.862 50 0 FHAALM CSc1cc(C(=O)[O-])ccc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000013278902 570775872 /nfs/dbraw/zinc/77/58/72/570775872.db2.gz MHTOIWXZIKKIQJ-UHFFFAOYSA-N -1 2 363.869 3.622 50 0 FHAALM O=C([O-])c1cc2ccccc2cc1NS(=O)(=O)c1cc(F)ccc1F ZINC000013087543 570819696 /nfs/dbraw/zinc/81/96/96/570819696.db2.gz OTITXRGLEGREHP-UHFFFAOYSA-N -1 2 363.341 3.617 50 0 FHAALM Cc1cccn2cc(COc3ccc(C(=O)Nc4ncccc4O)cc3)[nH+]c12 ZINC000023240304 571236421 /nfs/dbraw/zinc/23/64/21/571236421.db2.gz JIDRDFRNSJNEEE-UHFFFAOYSA-N -1 2 374.400 3.575 50 0 FHAALM CCSc1ccccc1NS(=O)(=O)c1cc(C)c(C(=O)[O-])s1 ZINC000048382779 209331992 /nfs/dbraw/zinc/33/19/92/209331992.db2.gz DOUCIPXMEVEQPK-UHFFFAOYSA-N -1 2 357.478 3.668 50 0 FHAALM Cc1cc(C(=O)[O-])ccc1NS(=O)(=O)c1cc(Cl)sc1Cl ZINC000014097361 571271629 /nfs/dbraw/zinc/27/16/29/571271629.db2.gz MVMCTQUZSWMRKR-UHFFFAOYSA-N -1 2 366.247 3.862 50 0 FHAALM Cc1ccc(NS(=O)(=O)c2ccc(C(=O)[O-])s2)cc1C(F)(F)F ZINC000095377521 571329159 /nfs/dbraw/zinc/32/91/59/571329159.db2.gz BLFJJECQUOUWKR-UHFFFAOYSA-N -1 2 365.354 3.574 50 0 FHAALM Cc1nc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)c(-c2ccccc2)s1 ZINC000170595637 571266333 /nfs/dbraw/zinc/26/63/33/571266333.db2.gz LCDGMRCYIFPREO-UHFFFAOYSA-N -1 2 374.443 3.618 50 0 FHAALM COc1ccc(C(C)(C)C)cc1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000012548553 571178886 /nfs/dbraw/zinc/17/88/86/571178886.db2.gz FCCURDFGMNBWAG-UHFFFAOYSA-N -1 2 369.464 3.553 50 0 FHAALM Cc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)c(C(=O)[O-])c1 ZINC000036961630 207353873 /nfs/dbraw/zinc/35/38/73/207353873.db2.gz MBQCJTOJKCJKBC-UHFFFAOYSA-N -1 2 366.247 3.862 50 0 FHAALM Cc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)cc1C(F)(F)F ZINC000010514399 571127792 /nfs/dbraw/zinc/12/77/92/571127792.db2.gz KNVQBFSWYQZBMN-UHFFFAOYSA-N -1 2 365.354 3.574 50 0 FHAALM Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1C=Nc1ccc(O)cc1C(=O)[O-] ZINC000252619846 571204400 /nfs/dbraw/zinc/20/44/00/571204400.db2.gz LSVZYIVDLKOVLC-UHFFFAOYSA-N -1 2 364.741 3.725 50 0 FHAALM Cc1cc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)sc1C(=O)[O-] ZINC000037225801 571266158 /nfs/dbraw/zinc/26/61/58/571266158.db2.gz KLTTUFCUCXSUQS-UHFFFAOYSA-N -1 2 366.247 3.862 50 0 FHAALM CCc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2SC)s1 ZINC000055577605 571337996 /nfs/dbraw/zinc/33/79/96/571337996.db2.gz OSDWAJYXVZKKNR-UHFFFAOYSA-N -1 2 357.478 3.531 50 0 FHAALM Cc1cc(NS(=O)(=O)c2cc(Cl)sc2Cl)ccc1C(=O)[O-] ZINC000044750138 570899036 /nfs/dbraw/zinc/89/90/36/570899036.db2.gz APKKHXYUOLBPJN-UHFFFAOYSA-N -1 2 366.247 3.862 50 0 FHAALM CC(=O)Nc1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)cc1 ZINC000005343973 570647895 /nfs/dbraw/zinc/64/78/95/570647895.db2.gz KRQJJEHYENCIHG-UHFFFAOYSA-N -1 2 370.796 3.646 50 0 FHAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c1 ZINC000013300869 570825786 /nfs/dbraw/zinc/82/57/86/570825786.db2.gz OXHNHIZCTXIDGW-UHFFFAOYSA-N -1 2 371.439 3.818 50 0 FHAALM O=c1[nH]c(C[NH+]2CCC(c3nc4ccccc4o3)CC2)nc2ccsc21 ZINC000035334314 571166643 /nfs/dbraw/zinc/16/66/43/571166643.db2.gz AOCWXYJATVWWAB-UHFFFAOYSA-N -1 2 366.446 3.918 50 0 FHAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccccc2Cc2ccccc2)c1 ZINC000013300072 570825156 /nfs/dbraw/zinc/82/51/56/570825156.db2.gz FFLJNWLLPAJDOR-UHFFFAOYSA-N -1 2 373.455 3.838 50 0 FHAALM Cc1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)sc1C(=O)[O-] ZINC000045774656 570912125 /nfs/dbraw/zinc/91/21/25/570912125.db2.gz JRMAAXNAWKZGGS-UHFFFAOYSA-N -1 2 365.354 3.574 50 0 FHAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccc(OC3CCCC3)cc2)c1 ZINC000028260697 571021967 /nfs/dbraw/zinc/02/19/67/571021967.db2.gz ZPZKJPYJBKZDPL-UHFFFAOYSA-N -1 2 367.448 3.569 50 0 FHAALM O=C(C[C@H]1C=CCC1)Nc1ccccc1[N-]S(=O)(=O)c1cccs1 ZINC000023194733 211380230 /nfs/dbraw/zinc/38/02/30/211380230.db2.gz NFJPMFAYWNTATI-ZDUSSCGKSA-N -1 2 362.476 3.844 50 0 FHAALM Cc1cc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)sc1C(=O)[O-] ZINC000045774818 570912142 /nfs/dbraw/zinc/91/21/42/570912142.db2.gz VZKDENVPVTXWJE-UHFFFAOYSA-N -1 2 365.354 3.574 50 0 FHAALM O=C([O-])c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000006588869 571211069 /nfs/dbraw/zinc/21/10/69/571211069.db2.gz ATSHNTORVCLZRM-UHFFFAOYSA-N -1 2 352.220 3.554 50 0 FHAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000013299951 570825200 /nfs/dbraw/zinc/82/52/00/570825200.db2.gz WVOHZADNTNXVML-UHFFFAOYSA-N -1 2 352.220 3.554 50 0 FHAALM CSc1ccc(Cl)cc1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000064374803 212036516 /nfs/dbraw/zinc/03/65/16/212036516.db2.gz WCIPPVYMVOZTOG-UHFFFAOYSA-N -1 2 363.869 3.622 50 0 FHAALM Cc1cccc(C(=O)[O-])c1NS(=O)(=O)c1cc(Cl)sc1Cl ZINC000032833720 570819283 /nfs/dbraw/zinc/81/92/83/570819283.db2.gz FCHQZOJBKBGENF-UHFFFAOYSA-N -1 2 366.247 3.862 50 0 FHAALM O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)cc2F)ccc1Cl ZINC000047318123 570885929 /nfs/dbraw/zinc/88/59/29/570885929.db2.gz ZACDBHUAVCGAIT-UHFFFAOYSA-N -1 2 364.181 3.632 50 0 FHAALM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[P@@](=O)([O-])O ZINC000004025811 571205218 /nfs/dbraw/zinc/20/52/18/571205218.db2.gz NWJXKHVJFGAOMY-SGYMCOKNSA-N -1 2 368.410 3.996 50 0 biogenic FHAALM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[P@](=O)([O-])O ZINC000004025811 571205219 /nfs/dbraw/zinc/20/52/19/571205219.db2.gz NWJXKHVJFGAOMY-SGYMCOKNSA-N -1 2 368.410 3.996 50 0 biogenic FHAALM O=C(c1cc(Br)ccc1[O-])c1cc(Br)ccc1O ZINC000001680012 560183722 /nfs/dbraw/zinc/18/37/22/560183722.db2.gz VRLIJNKTPYPWQI-UHFFFAOYSA-N -1 2 372.012 3.854 50 0 in-vitro FHAALM Cc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000078949504 571153966 /nfs/dbraw/zinc/15/39/66/571153966.db2.gz RXFXZVQAOWVDKA-UHFFFAOYSA-N -1 2 365.354 3.574 50 0 FHAALM CN(Cc1ccc(-c2ccccc2)cc1)C(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000119144777 571081009 /nfs/dbraw/zinc/08/10/09/571081009.db2.gz KOBIANVIBLWFDA-UHFFFAOYSA-N -1 2 372.428 3.613 50 0 FHAALM O=C([O-])c1cc2ccccc2cc1NS(=O)(=O)c1c(F)cccc1F ZINC000095350908 571328837 /nfs/dbraw/zinc/32/88/37/571328837.db2.gz CQFCQYCTCPWSFA-UHFFFAOYSA-N -1 2 363.341 3.617 50 0 FHAALM Cc1cc(S(=O)(=O)Nc2ccc(C(C)(C)C)cc2)sc1C(=O)[O-] ZINC000032926329 570865588 /nfs/dbraw/zinc/86/55/88/570865588.db2.gz JWJQRVHXGNKFIM-UHFFFAOYSA-N -1 2 353.465 3.853 50 0 FHAALM O=C([O-])c1c(F)cccc1NS(=O)(=O)c1cc(Cl)sc1Cl ZINC000035306780 571156631 /nfs/dbraw/zinc/15/66/31/571156631.db2.gz LTSMZSFFBTZWSF-UHFFFAOYSA-N -1 2 370.210 3.693 50 0 FHAALM COc1ccc(OC)c(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)c1 ZINC000013127044 220058941 /nfs/dbraw/zinc/05/89/41/220058941.db2.gz GYXCJQQZYAKBBN-UHFFFAOYSA-N -1 2 373.796 3.705 50 0 aggregator FHAALM O=C([O-])c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000003227283 570555245 /nfs/dbraw/zinc/55/52/45/570555245.db2.gz AJVAVWGZGRCGFT-UHFFFAOYSA-N -1 2 352.220 3.554 50 0 FHAALM O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)s2)ccc1Cl ZINC000037642018 571289431 /nfs/dbraw/zinc/28/94/31/571289431.db2.gz WUJYGZYXMPFMQU-UHFFFAOYSA-N -1 2 352.220 3.554 50 0 FHAALM O=C([O-])c1cc(F)ccc1NS(=O)(=O)c1cc(Cl)sc1Cl ZINC000032718983 570779561 /nfs/dbraw/zinc/77/95/61/570779561.db2.gz ARBUAQWNVCPAMC-UHFFFAOYSA-N -1 2 370.210 3.693 50 0 FHAALM