smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1 ZINC000008489864 204277616 /nfs/dbraw/zinc/27/76/16/204277616.db2.gz WCGNOMDDDZONIE-LLVKDONJSA-N -1 1 399.399 3.470 50 5 GGBAMM C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O ZINC000008489864 204277619 /nfs/dbraw/zinc/27/76/19/204277619.db2.gz WCGNOMDDDZONIE-LLVKDONJSA-N -1 1 399.399 3.470 50 5 GGBAMM Cc1ccc(S(=O)(=O)[N-]c2nc3ccc([N+](=O)[O-])cc3nc2Cl)cc1 ZINC000003079737 564193358 /nfs/dbraw/zinc/19/33/58/564193358.db2.gz MZCJTVSTFDSQHJ-UHFFFAOYSA-N -1 1 378.797 3.301 50 5 GGBAMM CCOC(=O)C1=C([O-])C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)cc1 ZINC000020150118 1399343602 /nfs/dbraw/zinc/34/36/02/1399343602.db2.gz FQBSJFICCIXUIJ-KRWDZBQOSA-N -1 1 398.371 3.067 50 5 GGBAMM Cc1[n-]c2nn(-c3ccccc3)c(=O)c-2c2c3cc([N+](=O)[O-])ccc3oc(=O)c12 ZINC000020085958 207177990 /nfs/dbraw/zinc/17/79/90/207177990.db2.gz LSBVKNCEZWHQAD-UHFFFAOYSA-N -1 1 388.339 3.190 50 5 GGBAMM CCOC(=O)C1=C([O-])C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)cc1 ZINC000020150117 207180042 /nfs/dbraw/zinc/18/00/42/207180042.db2.gz FQBSJFICCIXUIJ-QGZVFWFLSA-N -1 1 398.371 3.067 50 5 GGBAMM Cc1cc(-c2nnc([N-]C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)n(C)n1 ZINC000013614612 570661586 /nfs/dbraw/zinc/66/15/86/570661586.db2.gz OJFWSIVOAIGXDV-UHFFFAOYSA-N -1 1 384.377 3.154 50 5 GGBAMM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1 ZINC000004148006 1398381746 /nfs/dbraw/zinc/38/17/46/1398381746.db2.gz QHVIPAMBZMYYGC-UHFFFAOYSA-N -1 1 391.449 3.395 50 5 GGBAMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccccc1 ZINC000016214823 210187572 /nfs/dbraw/zinc/18/75/72/210187572.db2.gz LUXNFPDWFZDOAP-CSKARUKUSA-N -1 1 395.371 3.142 50 5 GGBAMM CCCCn1c(=O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2O)c([O-])c2ccccc21 ZINC000100502064 211385766 /nfs/dbraw/zinc/38/57/66/211385766.db2.gz NWVHYNFOSVRLGD-UHFFFAOYSA-N -1 1 397.387 3.373 50 5 GGBAMM O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc(Br)cc2)ccc1F ZINC000004144646 564201508 /nfs/dbraw/zinc/20/15/08/564201508.db2.gz KDRIIFAEERQJTF-UHFFFAOYSA-N -1 1 375.175 3.297 50 5 GGBAMM CCOC(=O)C1=C([O-])C(=O)N(c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000005644382 570679302 /nfs/dbraw/zinc/67/93/02/570679302.db2.gz VIIORNIFDWPICK-KRWDZBQOSA-N -1 1 382.372 3.366 50 5 GGBAMM O=C1[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NOC2=C([O-])N1c1ccc2ccccc2c1 ZINC000103618101 570887286 /nfs/dbraw/zinc/88/72/86/570887286.db2.gz GESFOBMJOSOOIB-PKOBYXMFSA-N -1 1 387.351 3.041 50 5 GGBAMM CCOC(=O)c1c2c(sc1[N-]C(=O)c1ccc([N+](=O)[O-])o1)CN(CC)CC2 ZINC000004223442 1398383793 /nfs/dbraw/zinc/38/37/93/1398383793.db2.gz UYAFLAUHZWUTAJ-UHFFFAOYSA-N -1 1 393.421 3.056 50 5 GGBAMM O=c1[nH]c(C=Cc2ccc(OCc3cccc(F)c3)cc2)nc([O-])c1[N+](=O)[O-] ZINC000009235133 1398855595 /nfs/dbraw/zinc/85/55/95/1398855595.db2.gz NLCAEYFWKULTRB-RMKNXTFCSA-N -1 1 383.335 3.272 50 5 GGBAMM O=C1[N-]C(=S)NC1=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl ZINC000000959008 212199495 /nfs/dbraw/zinc/19/94/95/212199495.db2.gz UCBGKULPZZGXTK-ZSOIEALJSA-N -1 1 389.820 3.172 50 5 GGBAMM O=c1[nH]c(C=Cc2cccc(OCCOc3ccccc3)c2)nc([O-])c1[N+](=O)[O-] ZINC000033553492 570374816 /nfs/dbraw/zinc/37/48/16/570374816.db2.gz AYNFGLBDLZVXDF-KTKRTIGZSA-N -1 1 395.371 3.012 50 5 GGBAMM Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000004625160 570702249 /nfs/dbraw/zinc/70/22/49/570702249.db2.gz GVMKUDMLYMXOOK-UHFFFAOYSA-N -1 1 396.428 3.384 50 5 GGBAMM CNC(=O)[C@@H]([N-]c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C(C)(C)C ZINC000004052732 1398377554 /nfs/dbraw/zinc/37/75/54/1398377554.db2.gz ZMDRBAMYRFLMHU-LLVKDONJSA-N -1 1 378.307 3.094 50 5 GGBAMM CCCCn1c(=O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2O)c([O-])c2ccccc21 ZINC000004321701 204037240 /nfs/dbraw/zinc/03/72/40/204037240.db2.gz YBWSZEZYFCTYMB-UHFFFAOYSA-N -1 1 397.387 3.373 50 5 GGBAMM CCCCn1c([O-])c(C(=O)Nc2ccc([N+](=O)[O-])cc2O)c(=O)c2ccccc21 ZINC000004321701 204037245 /nfs/dbraw/zinc/03/72/45/204037245.db2.gz YBWSZEZYFCTYMB-UHFFFAOYSA-N -1 1 397.387 3.373 50 5 GGBAMM O=C(CSc1nc(-c2ccccc2)cc(=O)[n-]1)Nc1ccc([N+](=O)[O-])cc1 ZINC000014944046 221319463 /nfs/dbraw/zinc/31/94/63/221319463.db2.gz KUZCHZKKNIWBBN-UHFFFAOYSA-N -1 1 382.401 3.076 50 5 GGBAMM COc1cc(C(=O)[N-]c2nnc(CC(C)(C)C)s2)c([N+](=O)[O-])cc1OC ZINC000001113402 570753823 /nfs/dbraw/zinc/75/38/23/570753823.db2.gz BNZUAGKBMLKNPG-UHFFFAOYSA-N -1 1 380.426 3.304 50 5 GGBAMM O=C1[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NOC2=C([O-])N1c1cccc2ccccc21 ZINC000101344209 570820673 /nfs/dbraw/zinc/82/06/73/570820673.db2.gz DQEHAXPIEWNUFB-PKOBYXMFSA-N -1 1 387.351 3.041 50 5 GGBAMM Cc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccccc3[N+](=O)[O-])c([O-])c12 ZINC000009316352 1398856309 /nfs/dbraw/zinc/85/63/09/1398856309.db2.gz AEICHIYMTVHBEA-UHFFFAOYSA-N -1 1 389.371 3.183 50 5 GGBAMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1O[C@H](C)CC ZINC000015009320 207040038 /nfs/dbraw/zinc/04/00/38/207040038.db2.gz RPTSTMJEGACHCP-MXMFLMJRSA-N -1 1 375.381 3.130 50 5 GGBAMM CCOC(=O)C1=C([O-])C(=O)N(c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000005644391 570679281 /nfs/dbraw/zinc/67/92/81/570679281.db2.gz OPFHVSPEHJGZNS-QGZVFWFLSA-N -1 1 382.372 3.366 50 5 GGBAMM O=C1[C@H]2C(c3cccc([N+](=O)[O-])c3)=NOC2=C([O-])N1c1ccc2ccccc2c1 ZINC000103537916 570887159 /nfs/dbraw/zinc/88/71/59/570887159.db2.gz PYDDQXICUXKDFK-PKOBYXMFSA-N -1 1 387.351 3.041 50 5 GGBAMM O=[N+]([O-])c1ccc([C@H](c2nn[n-]n2)c2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000263639946 1423722997 /nfs/dbraw/zinc/72/29/97/1423722997.db2.gz PMEWIDAEHXPRJC-NSHDSACASA-N -1 1 384.705 3.355 50 5 GGBAMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1O[C@@H](C)CC ZINC000015009318 210142949 /nfs/dbraw/zinc/14/29/49/210142949.db2.gz RPTSTMJEGACHCP-DJYGCBNOSA-N -1 1 375.381 3.130 50 5 GGBAMM CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000004276707 209475776 /nfs/dbraw/zinc/47/57/76/209475776.db2.gz WCXONPIOGGKZTI-UHFFFAOYSA-N -1 1 383.813 3.316 50 5 GGBAMM COC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(C(C)C)C2 ZINC000004223562 1398384008 /nfs/dbraw/zinc/38/40/08/1398384008.db2.gz JMDRJNKTQIRTJV-UHFFFAOYSA-N -1 1 393.421 3.055 50 5 GGBAMM CCOCCCn1c(-c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)n[n-]c1=S ZINC000008477673 221042301 /nfs/dbraw/zinc/04/23/01/221042301.db2.gz FUVSZZDVVDIRRJ-UHFFFAOYSA-N -1 1 388.453 3.187 50 5 GGBAMM Cc1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1N1CCCCC1=O ZINC000005330131 136194689 /nfs/dbraw/zinc/19/46/89/136194689.db2.gz QAZCJHFGRBHTOP-UHFFFAOYSA-N -1 1 389.433 3.221 50 5 GGBAMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccccc1 ZINC000033406462 221791440 /nfs/dbraw/zinc/79/14/40/221791440.db2.gz LUXNFPDWFZDOAP-NTMALXAHSA-N -1 1 395.371 3.142 50 5 GGBAMM COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1Br ZINC000001122180 564183351 /nfs/dbraw/zinc/18/33/51/564183351.db2.gz BXVOIWULLJLPDZ-UHFFFAOYSA-N -1 1 387.211 3.167 50 5 GGBAMM CCOC(=O)C1=C([O-])C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000005644389 570679214 /nfs/dbraw/zinc/67/92/14/570679214.db2.gz VIIORNIFDWPICK-QGZVFWFLSA-N -1 1 382.372 3.366 50 5 GGBAMM CCOC(=O)C1=C([O-])C(=O)N(c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000005644383 570679276 /nfs/dbraw/zinc/67/92/76/570679276.db2.gz OPFHVSPEHJGZNS-KRWDZBQOSA-N -1 1 382.372 3.366 50 5 GGBAMM Cc1[n-]n(-c2ccccc2)c2ncc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(=O)c1-2 ZINC000007424027 570841097 /nfs/dbraw/zinc/84/10/97/570841097.db2.gz YIVBRDCRZBQARO-UHFFFAOYSA-N -1 1 389.371 3.183 50 5 GGBAMM Cc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c([O-])c12 ZINC000007424027 570841106 /nfs/dbraw/zinc/84/11/06/570841106.db2.gz YIVBRDCRZBQARO-UHFFFAOYSA-N -1 1 389.371 3.183 50 5 GGBAMM Cc1[n-]n(-c2ccccc2)c2ncc(C(=O)Nc3cccc([N+](=O)[O-])c3)c(=O)c1-2 ZINC000007424026 570841185 /nfs/dbraw/zinc/84/11/85/570841185.db2.gz MBVOLJNFSYUPSU-UHFFFAOYSA-N -1 1 389.371 3.183 50 5 GGBAMM CNC(=O)[C@H]([N-]c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C(C)(C)C ZINC000004052733 1398377826 /nfs/dbraw/zinc/37/78/26/1398377826.db2.gz ZMDRBAMYRFLMHU-NSHDSACASA-N -1 1 378.307 3.094 50 5 GGBAMM COc1ccc([N-]S(=O)(=O)c2ccc3c4c(cccc42)C(=O)N3)cc1[N+](=O)[O-] ZINC000019943921 1399339576 /nfs/dbraw/zinc/33/95/76/1399339576.db2.gz BMWGOWHJNHRYJI-UHFFFAOYSA-N -1 1 399.384 3.123 50 5 GGBAMM