smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NS(=O)(=O)c2cc(C#N)ccc2Cl)c(SCCC(=O)[O-])c1 ZINC000484496379 996821737 /nfs/dbraw/zinc/82/17/37/996821737.db2.gz IGLWZRDUSMTZFF-UHFFFAOYSA-N -1 2 410.904 3.888 20 30 HHEDLM CSc1[n-]c(=O)c(C(=O)Nc2cc(Br)cc(Cl)c2O)cc1C#N ZINC000535653563 1007665535 /nfs/dbraw/zinc/66/55/35/1007665535.db2.gz AESTUSHCRUKQIH-UHFFFAOYSA-N -1 2 414.668 3.755 20 30 HHEDLM N#Cc1cccc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)[O-])ccc3O)cc2)c1 ZINC000436995308 981674307 /nfs/dbraw/zinc/67/43/07/981674307.db2.gz QOFMISNOBYAXLM-UHFFFAOYSA-N -1 2 410.407 3.555 20 30 HHEDLM N#CCOc1cc(F)ccc1NS(=O)(=O)c1cc(C(=O)[O-])cc(Cl)c1Cl ZINC000760361164 1072277318 /nfs/dbraw/zinc/27/73/18/1072277318.db2.gz OEYXCOUSAPMKSP-UHFFFAOYSA-N -1 2 419.217 3.534 20 30 HHEDLM N#Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2OC(F)(F)F)c(Cl)c1 ZINC000471967662 990132527 /nfs/dbraw/zinc/13/25/27/990132527.db2.gz RZWVNHHHLDWIBF-UHFFFAOYSA-N -1 2 420.752 3.609 20 30 HHEDLM COc1ccc(CC(=O)[O-])cc1S(=O)(=O)Nc1ccccc1C#Cc1ccccc1 ZINC000476416719 996879652 /nfs/dbraw/zinc/87/96/52/996879652.db2.gz HUAHBLURUBUESY-UHFFFAOYSA-N -1 2 421.474 3.523 20 30 HHEDLM Cc1cc(C(=O)Nc2ccc(Oc3ccccc3)c(C#N)c2)[n-]c2nc(=O)[nH]c(=O)c1-2 ZINC000493978165 1000249254 /nfs/dbraw/zinc/24/92/54/1000249254.db2.gz RBNQHNRCVRZRNZ-UHFFFAOYSA-N -1 2 413.393 3.661 20 30 HHEDLM O=C1/C(=C/c2ccc([N+](=O)[O-])c([O-])c2)CSC/C1=C\c1ccc([N+](=O)[O-])c(O)c1 ZINC000220961139 970099411 /nfs/dbraw/zinc/09/94/11/970099411.db2.gz JBCYGRRSVAXXTE-ACFHMISVSA-N -1 2 414.395 3.697 20 30 HHEDLM N#Cc1ccc(Oc2cccc(NS(=O)(=O)c3cc(C(=O)[O-])ccc3O)c2)cc1 ZINC000436998194 981676078 /nfs/dbraw/zinc/67/60/78/981676078.db2.gz YDDLTENEDOIDPW-UHFFFAOYSA-N -1 2 410.407 3.555 20 30 HHEDLM CSc1[n-]c(=O)c(C(=O)Nc2cc(Cl)cc(Br)c2O)cc1C#N ZINC000483129390 995992841 /nfs/dbraw/zinc/99/28/41/995992841.db2.gz SIAJPOWAQWDEPV-UHFFFAOYSA-N -1 2 414.668 3.755 20 30 HHEDLM N#Cc1ccc(Cl)c(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2OC(F)(F)F)c1 ZINC000479527262 999461889 /nfs/dbraw/zinc/46/18/89/999461889.db2.gz HJLINBPHLHUMED-UHFFFAOYSA-N -1 2 420.752 3.609 20 30 HHEDLM Cc1cc(C(=O)Nc2ccc(Oc3ccccc3C#N)cc2)[n-]c2nc(=O)[nH]c(=O)c1-2 ZINC000468108637 985769954 /nfs/dbraw/zinc/76/99/54/985769954.db2.gz FONDEWRVLXVOBG-UHFFFAOYSA-N -1 2 413.393 3.661 20 30 HHEDLM COc1cc(C#N)ccc1S(=O)(=O)Nc1cc(C(=O)[O-])ccc1Oc1ccccc1 ZINC000463530069 986506828 /nfs/dbraw/zinc/50/68/28/986506828.db2.gz ASKUFFFHZVTULD-UHFFFAOYSA-N -1 2 424.434 3.858 20 30 HHEDLM Cc1ccc(NS(=O)(=O)c2cccc(Cl)c2C#N)c(SCCC(=O)[O-])c1 ZINC000548205530 1010560686 /nfs/dbraw/zinc/56/06/86/1010560686.db2.gz CAPHIJYTYOEKIR-UHFFFAOYSA-N -1 2 410.904 3.888 20 30 HHEDLM Cc1ncc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2Oc2ccccc2)cc1C#N ZINC000427197216 974971754 /nfs/dbraw/zinc/97/17/54/974971754.db2.gz PCJBWJYVZVOZAN-UHFFFAOYSA-N -1 2 409.423 3.553 20 30 HHEDLM Cc1cc(C(=O)Nc2ccc(Oc3cccc(C#N)c3)cc2)[n-]c2nc(=O)[nH]c(=O)c1-2 ZINC000469190160 986914827 /nfs/dbraw/zinc/91/48/27/986914827.db2.gz HGIGHJPODQBJLJ-UHFFFAOYSA-N -1 2 413.393 3.661 20 30 HHEDLM CCCc1c(NS(=O)(=O)c2cccc(C(=O)[O-])c2C)cnn1-c1cccc(C#N)c1 ZINC000438841050 983109098 /nfs/dbraw/zinc/10/90/98/983109098.db2.gz OKSSIYKPIMNLAA-UHFFFAOYSA-N -1 2 424.482 3.504 20 30 HHEDLM COc1cc(S(=O)(=O)Nc2cc(C#N)ccc2OC(C)C)c(Cl)cc1C(=O)[O-] ZINC000485294535 997698766 /nfs/dbraw/zinc/69/87/66/997698766.db2.gz YLBQVLYUWZSNDF-UHFFFAOYSA-N -1 2 424.862 3.506 20 30 HHEDLM N#Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2O)ccc1Oc1ccccc1 ZINC000436725931 981533287 /nfs/dbraw/zinc/53/32/87/981533287.db2.gz WIFCOACAWJIFLK-UHFFFAOYSA-N -1 2 410.407 3.555 20 30 HHEDLM CCCc1c(NS(=O)(=O)c2cc(C(=O)[O-])ccc2C)cnn1-c1cccc(C#N)c1 ZINC000438844125 983111236 /nfs/dbraw/zinc/11/12/36/983111236.db2.gz XOBAYGOJTVHSMU-UHFFFAOYSA-N -1 2 424.482 3.504 20 30 HHEDLM N#Cc1ccc(Cl)c(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2OC(F)(F)F)c1 ZINC000488286438 999424270 /nfs/dbraw/zinc/42/42/70/999424270.db2.gz AIVOZOWPAFOIHY-UHFFFAOYSA-N -1 2 420.752 3.609 20 30 HHEDLM N#Cc1ccc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)[O-])ccc3O)cc2)cc1 ZINC000436993881 981673566 /nfs/dbraw/zinc/67/35/66/981673566.db2.gz IIOKKUQZBKBPMK-UHFFFAOYSA-N -1 2 410.407 3.555 20 30 HHEDLM Cc1cc(C(=O)Nc2ccc(Oc3ccc(C#N)cc3)cc2)[n-]c2nc(=O)[nH]c(=O)c1-2 ZINC000468748244 986461434 /nfs/dbraw/zinc/46/14/34/986461434.db2.gz OKRZQEAXIHNKNB-UHFFFAOYSA-N -1 2 413.393 3.661 20 30 HHEDLM N#Cc1ccc(C(=O)Nc2ccc(F)c([N-]S(=O)(=O)c3cccs3)c2)cc1O ZINC000442737357 985195301 /nfs/dbraw/zinc/19/53/01/985195301.db2.gz LPWFHALWXJRRLW-UHFFFAOYSA-N -1 2 417.443 3.518 20 30 HHEDLM N#Cc1ccccc1Oc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)cc1 ZINC000409871256 973337798 /nfs/dbraw/zinc/33/77/98/973337798.db2.gz RBWJDGHJAXFYRX-UHFFFAOYSA-N -1 2 400.437 3.911 20 30 HHEDLM Cc1cc(C(=O)Nc2cccc(Oc3ccc(C#N)cc3)c2)[n-]c2nc(=O)[nH]c(=O)c1-2 ZINC000469238001 986958383 /nfs/dbraw/zinc/95/83/83/986958383.db2.gz VAOCKPHPBRARNW-UHFFFAOYSA-N -1 2 413.393 3.661 20 30 HHEDLM N#Cc1ccc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)[O-])cs3)cc2)cc1 ZINC000519994739 1009146230 /nfs/dbraw/zinc/14/62/30/1009146230.db2.gz PNNVBWFNVMHQLX-UHFFFAOYSA-N -1 2 400.437 3.911 20 30 HHEDLM N#Cc1ccc(Oc2cccc(NS(=O)(=O)c3ccc(C(=O)[O-])cc3F)c2)cc1 ZINC000438757980 983049588 /nfs/dbraw/zinc/04/95/88/983049588.db2.gz NEMHHPYNRQGPIA-UHFFFAOYSA-N -1 2 412.398 3.989 20 30 HHEDLM N#Cc1ccccc1Oc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2O)cc1 ZINC000436998931 981676875 /nfs/dbraw/zinc/67/68/75/981676875.db2.gz ZWQCYPHMBPOQEG-UHFFFAOYSA-N -1 2 410.407 3.555 20 30 HHEDLM N#Cc1cccc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)[O-])cs3)cc2)c1 ZINC000521329110 1010309713 /nfs/dbraw/zinc/30/97/13/1010309713.db2.gz QRAQZJZDLOTKEU-UHFFFAOYSA-N -1 2 400.437 3.911 20 30 HHEDLM Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)Nc2ccccc2S[C@H](C)CC#N)c1 ZINC000436688596 981513274 /nfs/dbraw/zinc/51/32/74/981513274.db2.gz LWBGMLCBUWWHIZ-GFCCVEGCSA-N -1 2 406.485 3.594 20 30 HHEDLM Cc1cc(Oc2ccc(C#N)cc2)ccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1O ZINC000433493487 979336099 /nfs/dbraw/zinc/33/60/99/979336099.db2.gz ZYIWPTMSCZURRF-UHFFFAOYSA-N -1 2 424.434 3.864 20 30 HHEDLM N#Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2OC(F)(F)F)c(Cl)c1 ZINC000488280177 999422006 /nfs/dbraw/zinc/42/20/06/999422006.db2.gz QCOFYTVWLZQCKG-UHFFFAOYSA-N -1 2 420.752 3.609 20 30 HHEDLM