smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([N-]S(=O)(=O)c2sc(C(=O)[O-])cc2Br)nn1CCC#N ZINC000769636994 1081155631 /nfs/dbraw/zinc/15/56/31/1081155631.db2.gz BDJCCMNYWMBAKS-UHFFFAOYSA-N -2 0 419.282 2.428 20 30 HEEDRL CC1=CC(=O)C(=C([O-])C=Cc2ccc(OCC(=O)[O-])c(Br)c2)C(=O)O1 ZINC000742429632 1076839422 /nfs/dbraw/zinc/83/94/22/1076839422.db2.gz UMAHIRWFYKGNGY-OUMXJLHTSA-N -2 0 409.188 2.141 20 30 HEEDRL COCCOc1cc([N-]S(=O)(=O)c2cccc(F)c2C#N)c(C(=O)[O-])cc1OC ZINC000739671588 1076071023 /nfs/dbraw/zinc/07/10/23/1076071023.db2.gz WQDXDTXTPUIBNP-UHFFFAOYSA-N -2 0 424.406 2.230 20 30 HEEDRL Cc1cccc(CNC(=O)C(C#N)=C([O-])c2ccc3c(c2)[n-]c(=S)n(C)c3=O)c1 ZINC000786548855 1080679315 /nfs/dbraw/zinc/67/93/15/1080679315.db2.gz NYHXYSUTTDNRQG-MRXNPFEDSA-N -2 0 406.467 2.170 20 30 HEEDRL O=C([O-])CNS(=O)(=O)c1ccc(C(=O)/C=C\c2cccc(C(=O)[O-])c2Cl)cc1 ZINC000787168903 1081042454 /nfs/dbraw/zinc/04/24/54/1081042454.db2.gz KVKUNWMPSJIZPP-TWGQIWQCSA-N -2 0 423.830 2.297 20 30 HEEDRL CN(Cc1ccccc1)C(=O)C(C#N)=C([O-])c1ccc2c(c1)[n-]c(=S)n(C)c2=O ZINC000787073756 1080979407 /nfs/dbraw/zinc/97/94/07/1080979407.db2.gz QZBRCKPWBKUWPM-INIZCTEOSA-N -2 0 406.467 2.203 20 30 HEEDRL C#C[C@@H](C)N(C)C(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[O-] ZINC000769645067 1081163226 /nfs/dbraw/zinc/16/32/26/1081163226.db2.gz SNYXAQAXVQYUJT-GFCCVEGCSA-N -2 0 403.416 2.195 20 30 HEEDRL C#CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)c(F)c(C(=O)[O-])c1 ZINC000767734378 1080069357 /nfs/dbraw/zinc/06/93/57/1080069357.db2.gz CAQKRRRTBDTRHL-UHFFFAOYSA-N -2 0 410.810 2.341 20 30 HEEDRL Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])sc2Br)nn1CCC#N ZINC000768054487 1080296429 /nfs/dbraw/zinc/29/64/29/1080296429.db2.gz VCBJOGPQXDCJDT-UHFFFAOYSA-N -2 0 419.282 2.428 20 30 HEEDRL Cc1cc([N-]S(=O)(=O)c2ccc(Br)c(C(=O)[O-])c2)nn1CCC#N ZINC000768052287 1080315514 /nfs/dbraw/zinc/31/55/14/1080315514.db2.gz CFUFBXQUXDAGAH-UHFFFAOYSA-N -2 0 413.253 2.367 20 30 HEEDRL Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Br)nn1CCC#N ZINC000768053911 1080296418 /nfs/dbraw/zinc/29/64/18/1080296418.db2.gz PIEUXAXRHHDBRT-UHFFFAOYSA-N -2 0 413.253 2.367 20 30 HEEDRL C#CC(C)(C)NC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[O-] ZINC000769857858 1078581901 /nfs/dbraw/zinc/58/19/01/1078581901.db2.gz OHVSCIBWZFNINW-UHFFFAOYSA-N -2 0 403.416 2.243 20 30 HEEDRL C#CCOc1ccc(F)cc1[N-]S(=O)(=O)c1cc(OC)c(OC)c(C(=O)[O-])c1 ZINC000741657766 1076580028 /nfs/dbraw/zinc/58/00/28/1076580028.db2.gz WUAFLDQUVASIOM-UHFFFAOYSA-N -2 0 409.391 2.354 20 30 HEEDRL C#CCOc1ccc(F)cc1[N-]S(=O)(=O)c1cc2c(c(C(=O)[O-])c1)OCCO2 ZINC000741660795 1076580583 /nfs/dbraw/zinc/58/05/83/1076580583.db2.gz STLWSFLTDRGHTQ-UHFFFAOYSA-N -2 0 407.375 2.108 20 30 HEEDRL C#C[C@H](C)N(C)C(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[O-] ZINC000769645068 1081163374 /nfs/dbraw/zinc/16/33/74/1081163374.db2.gz SNYXAQAXVQYUJT-LBPRGKRZSA-N -2 0 403.416 2.195 20 30 HEEDRL N#CCCn1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Br)n1 ZINC000771142992 1079192479 /nfs/dbraw/zinc/19/24/79/1079192479.db2.gz HJKYNHGBRLXZDC-UHFFFAOYSA-N -2 0 417.216 2.197 20 30 HEEDRL COc1cc(C(=O)[O-])c([N-]S(=O)(=O)c2cccc(F)c2C#N)c(OC)c1OC ZINC000739670981 1076070883 /nfs/dbraw/zinc/07/08/83/1076070883.db2.gz OHLYRDGFUGZIBQ-UHFFFAOYSA-N -2 0 410.379 2.222 20 30 HEEDRL O=C([O-])CNS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C(=O)[O-])c2Cl)cc1 ZINC000787168896 1081042573 /nfs/dbraw/zinc/04/25/73/1081042573.db2.gz KVKUNWMPSJIZPP-RMKNXTFCSA-N -2 0 423.830 2.297 20 30 HEEDRL CC1=CC(=O)C(=C([O-])C=Cc2ccc(OCC(=O)[O-])c(Br)c2)C(=O)O1 ZINC000742429634 1076839372 /nfs/dbraw/zinc/83/93/72/1076839372.db2.gz UMAHIRWFYKGNGY-WPTTZPOMSA-N -2 0 409.188 2.141 20 30 HEEDRL C=CCNC(=O)Cc1noc(-c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])n1 ZINC000770991471 1079097130 /nfs/dbraw/zinc/09/71/30/1079097130.db2.gz LIGTVYUTIVWBJV-UHFFFAOYSA-N -2 0 420.472 2.149 20 30 HEEDRL Cc1cccc(CNC(=O)C(C#N)=C([O-])c2ccc3c(c2)[n-]c(=S)n(C)c3=O)c1 ZINC000786548854 1080679345 /nfs/dbraw/zinc/67/93/45/1080679345.db2.gz NYHXYSUTTDNRQG-INIZCTEOSA-N -2 0 406.467 2.170 20 30 HEEDRL CN(Cc1ccccc1)C(=O)C(C#N)=C([O-])c1ccc2c(c1)[n-]c(=S)n(C)c2=O ZINC000787073758 1080980156 /nfs/dbraw/zinc/98/01/56/1080980156.db2.gz QZBRCKPWBKUWPM-MRXNPFEDSA-N -2 0 406.467 2.203 20 30 HEEDRL C#CCOc1cc(F)ccc1[N-]S(=O)(=O)c1cc(OC)c(OC)c(C(=O)[O-])c1 ZINC000741658398 1076579475 /nfs/dbraw/zinc/57/94/75/1076579475.db2.gz WZJCSYMOKNPYKN-UHFFFAOYSA-N -2 0 409.391 2.354 20 30 HEEDRL CC1=CC(=O)C(=C([O-])C=Cc2ccc(OCC(=O)[O-])c(Br)c2)C(=O)O1 ZINC000742429637 1076839388 /nfs/dbraw/zinc/83/93/88/1076839388.db2.gz UMAHIRWFYKGNGY-ZENLRNHISA-N -2 0 409.188 2.141 20 30 HEEDRL CC1=CC(=O)C(=C([O-])C=Cc2ccc(OCC(=O)[O-])c(Br)c2)C(=O)O1 ZINC000742429622 1076839442 /nfs/dbraw/zinc/83/94/42/1076839442.db2.gz UMAHIRWFYKGNGY-ICTCPBKTSA-N -2 0 409.188 2.141 20 30 HEEDRL C#CCCCNC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[O-] ZINC000743730795 1077098379 /nfs/dbraw/zinc/09/83/79/1077098379.db2.gz DZWZYZWVTOTCRR-UHFFFAOYSA-N -2 0 403.416 2.244 20 30 HEEDRL C#CCOc1cc(F)ccc1[N-]S(=O)(=O)c1cc2c(c(C(=O)[O-])c1)OCCO2 ZINC000741657336 1076579144 /nfs/dbraw/zinc/57/91/44/1076579144.db2.gz NKDWCYMUBDQDNH-UHFFFAOYSA-N -2 0 407.375 2.108 20 30 HEEDRL N#CCCn1ccc([N-]S(=O)(=O)c2sc(C(=O)[O-])cc2Br)n1 ZINC000769631832 1081149209 /nfs/dbraw/zinc/14/92/09/1081149209.db2.gz ZUXLPBWLUITDRB-UHFFFAOYSA-N -2 0 405.255 2.120 20 30 HEEDRL COCCNC([S-])=C(C([O-])=C1C=CC(=NC(N)=O)C=C1)[n+]1cc([O-])cc(Cl)c1 ZINC000738005858 1075950054 /nfs/dbraw/zinc/95/00/54/1075950054.db2.gz CFRMDCSSHUKUJE-UHFFFAOYSA-O -2 0 423.902 2.083 20 30 HEEDRL