smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cnc(S(=O)(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c1 ZINC000092890031 381617067 /nfs/dbraw/zinc/61/70/67/381617067.db2.gz YRQDPVHZHVDBOK-SECBINFHSA-N -2 2 313.339 -0.400 20 0 DBADLL O=C(CCCc1nn[nH]n1)N1CCSC[C@@H]1c1nn[nH]n1 ZINC001412041287 1001285875 /nfs/dbraw/zinc/28/58/75/1001285875.db2.gz IKQXNCVIHFFFJD-SSDOTTSWSA-N -2 2 309.359 -0.648 20 0 DBADLL O=C(CCCc1nn[nH]n1)N1CCSC[C@H]1c1nn[nH]n1 ZINC001412041718 1001286046 /nfs/dbraw/zinc/28/60/46/1001286046.db2.gz IKQXNCVIHFFFJD-ZETCQYMHSA-N -2 2 309.359 -0.648 20 0 DBADLL Cn1ncc(NS(=O)(=O)c2c[nH]c(C(=O)[O-])c2)c1C(=O)[O-] ZINC000538094950 381322275 /nfs/dbraw/zinc/32/22/75/381322275.db2.gz XJOYDVLGAICAOM-UHFFFAOYSA-N -2 2 314.279 -0.055 20 0 DBADLL O=C([O-])C(F)=C(Nc1cccnc1)c1c(=O)[nH]c(=S)[nH]c1O ZINC001609043405 1019319631 /nfs/dbraw/zinc/31/96/31/1019319631.db2.gz FMUDRIBZHGFEGL-ZETCQYMHSA-N -3 2 324.293 -0.299 20 0 DBADLL COC(=O)Cc1n[nH]c([N-]S(=O)(=O)c2cscn2)n1 ZINC000566229372 332263247 /nfs/dbraw/zinc/26/32/47/332263247.db2.gz QNJLSERFNJWODN-UHFFFAOYSA-N -2 2 303.325 -0.223 20 0 DBADLL O=C(C[N@@H+]1CC[C@@H](c2nn[nH]n2)C1)NC1(C(=O)[O-])CCCCC1 ZINC001601308563 1017836647 /nfs/dbraw/zinc/83/66/47/1017836647.db2.gz VKWMLDDRLAXIPR-SNVBAGLBSA-N -2 2 322.369 -0.107 20 0 DBADLL O=C(C[N@H+]1CC[C@@H](c2nn[nH]n2)C1)NC1(C(=O)[O-])CCCCC1 ZINC001601308563 1017836648 /nfs/dbraw/zinc/83/66/48/1017836648.db2.gz VKWMLDDRLAXIPR-SNVBAGLBSA-N -2 2 322.369 -0.107 20 0 DBADLL O=C([O-])C[C@H](C(=O)Oc1nc(Cl)cc(=O)[nH]1)[C@@H](O)C(=O)[O-] ZINC001225563945 979599708 /nfs/dbraw/zinc/59/97/08/979599708.db2.gz VTZKKLJJYWWLTR-CLTAVNFZSA-N -2 2 320.641 -0.723 20 0 DBADLL CCC(CC)(NC(=O)CCn1cc[nH]c(=O)c1=O)c1nn[nH]n1 ZINC001467795060 1009520957 /nfs/dbraw/zinc/52/09/57/1009520957.db2.gz YBOJUJCRHZYEND-UHFFFAOYSA-N -2 2 321.341 -0.729 20 0 DBADLL CCC(CC)(NC(=O)CCn1cc[nH]c(=O)c1=O)c1nn[n-]n1 ZINC001467795060 1009520983 /nfs/dbraw/zinc/52/09/83/1009520983.db2.gz YBOJUJCRHZYEND-UHFFFAOYSA-N -2 2 321.341 -0.729 20 0 DBADLL COc1cnc(C(C)(C)NC(=O)CCc2nn[nH]n2)[nH]c1=O ZINC001472021843 1009859827 /nfs/dbraw/zinc/85/98/27/1009859827.db2.gz KXCIUJFKDVQRCG-UHFFFAOYSA-N -2 2 307.314 -0.312 20 0 DBADLL COc1cnc(C(C)(C)NC(=O)CCc2nn[n-]n2)[nH]c1=O ZINC001472021843 1009859828 /nfs/dbraw/zinc/85/98/28/1009859828.db2.gz KXCIUJFKDVQRCG-UHFFFAOYSA-N -2 2 307.314 -0.312 20 0 DBADLL O=C([O-])Cn1cc(NS(=O)(=O)c2c[nH]c(C(=O)[O-])c2)cn1 ZINC000739912169 600531399 /nfs/dbraw/zinc/53/13/99/600531399.db2.gz YYNQBQWBTHHQKE-UHFFFAOYSA-N -2 2 314.279 -0.205 20 0 DBADLL O=C([O-])C[C@@H](C(=O)Oc1nc(Cl)cc(=O)[nH]1)[C@H](O)C(=O)[O-] ZINC001225563947 979598196 /nfs/dbraw/zinc/59/81/96/979598196.db2.gz VTZKKLJJYWWLTR-NFNCENRGSA-N -2 2 320.641 -0.723 20 0 DBADLL COC(=O)c1cc(C(=O)NCc2nc(O)cc(=O)[nH]2)ccn1 ZINC001362719229 981844293 /nfs/dbraw/zinc/84/42/93/981844293.db2.gz LAOKDOJYLXDYJC-UHFFFAOYSA-N -2 2 304.262 -0.001 20 0 DBADLL O=C([O-])C(F)(F)C(F)(F)C(=O)[N-][C@H]1SC(=O)NC1=O ZINC001180175655 833571798 /nfs/dbraw/zinc/57/17/98/833571798.db2.gz BSAYWAINJBLYQT-REOHCLBHSA-N -2 2 304.177 -0.233 20 0 DBADLL O=C([O-])C(F)(F)C(F)(F)C(=O)[N-][C@@H]1SC(=O)NC1=O ZINC001180175661 833571656 /nfs/dbraw/zinc/57/16/56/833571656.db2.gz BSAYWAINJBLYQT-UWTATZPHSA-N -2 2 304.177 -0.233 20 0 DBADLL COc1n[nH]c(NC(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)n1 ZINC000352647271 393392962 /nfs/dbraw/zinc/39/29/62/393392962.db2.gz PEBAVAPEQZFHCB-UHFFFAOYSA-N -2 2 303.238 -0.185 20 0 DBADLL Cc1cc(-c2nn[nH]n2)ccc1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000826249185 607700497 /nfs/dbraw/zinc/70/04/97/607700497.db2.gz PMICLVUUCZJZKB-UHFFFAOYSA-N -2 2 300.282 -0.071 20 0 DBADLL O=C([O-])C[C@@H](C(=O)Oc1nc(Cl)cc(=O)[nH]1)[C@@H](O)C(=O)[O-] ZINC001225563956 979599598 /nfs/dbraw/zinc/59/95/98/979599598.db2.gz VTZKKLJJYWWLTR-WVBDSBKLSA-N -2 2 320.641 -0.723 20 0 DBADLL O=C(Oc1nc(Cl)cc(=O)[nH]1)[C@H](O)COP(=O)([O-])[O-] ZINC001225562505 979599374 /nfs/dbraw/zinc/59/93/74/979599374.db2.gz IWMVHOFFSVPCIN-GSVOUGTGSA-N -2 2 314.574 -0.789 20 0 DBADLL O=C(C[N@@H+]1CC[C@H](c2nn[nH]n2)C1)NC1(C(=O)[O-])CCCCC1 ZINC001601308562 1017836093 /nfs/dbraw/zinc/83/60/93/1017836093.db2.gz VKWMLDDRLAXIPR-JTQLQIEISA-N -2 2 322.369 -0.107 20 0 DBADLL O=C(C[N@H+]1CC[C@H](c2nn[nH]n2)C1)NC1(C(=O)[O-])CCCCC1 ZINC001601308562 1017836095 /nfs/dbraw/zinc/83/60/95/1017836095.db2.gz VKWMLDDRLAXIPR-JTQLQIEISA-N -2 2 322.369 -0.107 20 0 DBADLL O=C([O-])C(F)=C(Nc1cccnc1)c1c(=O)[nH]c(=S)[nH]c1O ZINC001609043404 1019318235 /nfs/dbraw/zinc/31/82/35/1019318235.db2.gz FMUDRIBZHGFEGL-SSDOTTSWSA-N -3 2 324.293 -0.299 20 0 DBADLL CCn1cnc(S(=O)(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c1 ZINC000092890003 381617229 /nfs/dbraw/zinc/61/72/29/381617229.db2.gz YRQDPVHZHVDBOK-VIFPVBQESA-N -2 2 313.339 -0.400 20 0 DBADLL O=C([O-])C[C@H](C(=O)Oc1nc(Cl)cc(=O)[nH]1)[C@H](O)C(=O)[O-] ZINC001225563951 979599542 /nfs/dbraw/zinc/59/95/42/979599542.db2.gz VTZKKLJJYWWLTR-NOWQDGDBSA-N -2 2 320.641 -0.723 20 0 DBADLL O=C([N-]n1c(=O)[n-][nH]c1=O)c1ncc(Br)cc1O ZINC001417883487 1004086504 /nfs/dbraw/zinc/08/65/04/1004086504.db2.gz HCSPZTASENCEGV-UHFFFAOYSA-N -2 2 316.071 -0.064 20 0 DBADLL