smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1ccccc1[N+](=O)[O-] ZINC000018128095 211983068 /nfs/dbraw/zinc/98/30/68/211983068.db2.gz POIFJYZGKBBIGV-UHFFFAOYSA-N 0 2 327.365 3.946 50 5 EHBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2ccccc21 ZINC000000047065 563213384 /nfs/dbraw/zinc/21/33/84/563213384.db2.gz YPAFWESEDDOFFH-UHFFFAOYSA-N 0 2 328.349 3.549 50 5 EHBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2ccccc2c1 ZINC000000354971 206235858 /nfs/dbraw/zinc/23/58/58/206235858.db2.gz MKFQDZHISZFNMT-UHFFFAOYSA-N 0 2 328.349 3.549 50 5 EHBALN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2)c1 ZINC000005012622 563993763 /nfs/dbraw/zinc/99/37/63/563993763.db2.gz PUCSCFBSGYQQIF-UHFFFAOYSA-N 0 2 347.179 3.702 50 5 EHBALN Cc1cccc(C)c1NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000032765610 212838724 /nfs/dbraw/zinc/83/87/24/212838724.db2.gz SPEYFLVDXONJQH-UHFFFAOYSA-N 0 2 340.788 3.666 50 5 EHBALN CC[C@H](C)c1ccccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000035867456 202310467 /nfs/dbraw/zinc/31/04/67/202310467.db2.gz GTIOUOABDNOUQH-LBPRGKRZSA-N 0 2 344.367 3.831 50 5 EHBALN O=[N+]([O-])c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000005598870 201657472 /nfs/dbraw/zinc/65/74/72/201657472.db2.gz GGCYZJYAWBAKKG-UHFFFAOYSA-N 0 2 347.179 3.702 50 5 EHBALN COc1ccc([C@H](Cc2cn(C(C)=O)c3ccccc23)[N+](=O)[O-])cc1 ZINC000036640166 202327794 /nfs/dbraw/zinc/32/77/94/202327794.db2.gz IUAIAMVDBYYRFY-IBGZPJMESA-N 0 2 338.363 3.871 50 5 EHBALN O=[N+]([O-])c1cccc2c(NS(=O)(=O)c3cccs3)cccc21 ZINC000004980360 563993510 /nfs/dbraw/zinc/99/35/10/563993510.db2.gz TUDIFXPKMUZBJB-UHFFFAOYSA-N 0 2 334.378 3.610 50 5 EHBALN CCCCn1c(=O)c2sc3ccc([N+](=O)[O-])cc3c2[nH]c1=S ZINC000102724394 564020465 /nfs/dbraw/zinc/02/04/65/564020465.db2.gz DRETXNJVAUBDRT-UHFFFAOYSA-N 0 2 335.410 3.982 50 5 EHBALN C[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc([N+](=O)[O-])s2)N3)C1 ZINC000002489328 201533255 /nfs/dbraw/zinc/53/32/55/201533255.db2.gz ROPXMBNDHPMQDE-WPPNPWJKSA-N 0 2 349.437 3.697 50 5 EHBALN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc(Cl)c(Cl)c1 ZINC000037246092 564109242 /nfs/dbraw/zinc/10/92/42/564109242.db2.gz JXBIHSIBDSAUFE-UHFFFAOYSA-N 0 2 327.123 3.860 50 5 EHBALN COc1cc(-c2cc(=O)c3cc(C)cc(C)c3o2)cc([N+](=O)[O-])c1O ZINC000096379394 564146929 /nfs/dbraw/zinc/14/69/29/564146929.db2.gz ARIBYDNUSDHTPC-UHFFFAOYSA-N 0 2 341.319 3.699 50 5 EHBALN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1c(Cl)cc(F)cc1Cl ZINC000408514588 563992910 /nfs/dbraw/zinc/99/29/10/563992910.db2.gz VYAPALNCHHUTDY-UHFFFAOYSA-N 0 2 345.113 3.999 50 5 EHBALN O=[N+]([O-])c1cc([N+](=O)[O-])c(C2=C(O)c3ccccc3CCC2)s1 ZINC000005379311 564003161 /nfs/dbraw/zinc/00/31/61/564003161.db2.gz LMEUOAHRDZPGFL-NSHDSACASA-N 0 2 332.337 3.867 50 5 EHBALN O=[N+]([O-])c1ccc(O)c(-c2ccnc3cc(-c4ccccc4)nn32)c1 ZINC000013362332 564136288 /nfs/dbraw/zinc/13/62/88/564136288.db2.gz QHGAUXVOXJVSIE-UHFFFAOYSA-N 0 2 332.319 3.677 50 5 EHBALN CCCCc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000005259986 564001562 /nfs/dbraw/zinc/00/15/62/564001562.db2.gz ZLZAHAHTSCYXPT-UHFFFAOYSA-N 0 2 334.397 3.738 50 5 EHBALN Cc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2[N+](=O)[O-])cc1 ZINC000004362810 563670081 /nfs/dbraw/zinc/67/00/81/563670081.db2.gz RXMAWDAFFXYYHI-UHFFFAOYSA-N 0 2 342.376 3.857 50 5 EHBALN Cc1cnc(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])c(O)c3)c2)o1 ZINC000066932039 564164733 /nfs/dbraw/zinc/16/47/33/564164733.db2.gz TZJSILHUPBXBCM-UHFFFAOYSA-N 0 2 339.307 3.516 50 5 EHBALN CN(Cc1ccc(C(C)(C)C)cc1)C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000015554522 564068046 /nfs/dbraw/zinc/06/80/46/564068046.db2.gz RYXFHLGXNXNIRU-UHFFFAOYSA-N 0 2 342.395 3.870 50 5 EHBALN CC[C@@H](C)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000000304862 563990834 /nfs/dbraw/zinc/99/08/34/563990834.db2.gz HNERGGMMDMHFSL-GFCCVEGCSA-N 0 2 334.397 3.909 50 5 EHBALN Cc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c([N+](=O)[O-])c1 ZINC000003833461 564159467 /nfs/dbraw/zinc/15/94/67/564159467.db2.gz MHZWFRKHSBWVKD-UHFFFAOYSA-N 0 2 334.397 3.629 50 5 EHBALN O=[N+]([O-])c1cc([N+](=O)[O-])c(C2=C(O)c3ccccc3CCC2)s1 ZINC000005379313 564003164 /nfs/dbraw/zinc/00/31/64/564003164.db2.gz LMEUOAHRDZPGFL-LLVKDONJSA-N 0 2 332.337 3.867 50 5 EHBALN O=[N+]([O-])c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000005945019 564057202 /nfs/dbraw/zinc/05/72/02/564057202.db2.gz VJSVYFNMBCOLAM-UHFFFAOYSA-N 0 2 347.179 3.702 50 5 EHBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000000282325 563990166 /nfs/dbraw/zinc/99/01/66/563990166.db2.gz WOHGJPOODSNDRI-UHFFFAOYSA-N 0 2 347.179 3.702 50 5 EHBALN CC(C)(C)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000003997621 210097635 /nfs/dbraw/zinc/09/76/35/210097635.db2.gz KBZIQGIZYPPJSK-UHFFFAOYSA-N 0 2 334.397 3.693 50 5 EHBALN Cc1ccc(S(=O)(=O)Nc2cccc3ccccc32)c([N+](=O)[O-])c1 ZINC000000613860 564031825 /nfs/dbraw/zinc/03/18/25/564031825.db2.gz CRTNZJAELPVYEQ-UHFFFAOYSA-N 0 2 342.376 3.857 50 5 EHBALN O=C(Nc1ccc(-c2nccs2)cc1)c1cccc(O)c1[N+](=O)[O-] ZINC000390833663 564138817 /nfs/dbraw/zinc/13/88/17/564138817.db2.gz LBIQMDRWROPPBG-UHFFFAOYSA-N 0 2 341.348 3.676 50 5 EHBALN O=C1OC(c2ccccc2)=N[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000100720457 219105322 /nfs/dbraw/zinc/10/53/22/219105322.db2.gz QUAWGRKZXXPCJV-QGZVFWFLSA-N 0 2 348.314 3.900 50 5 EHBALN O=C1OC(c2ccccc2)=NC1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000100720457 219105324 /nfs/dbraw/zinc/10/53/24/219105324.db2.gz QUAWGRKZXXPCJV-QGZVFWFLSA-N 0 2 348.314 3.900 50 5 EHBALN O=C(Nc1ccc(SC(F)F)cc1)c1cccc(O)c1[N+](=O)[O-] ZINC000252484538 563997742 /nfs/dbraw/zinc/99/77/42/563997742.db2.gz FYWSBDSFWYNRQB-UHFFFAOYSA-N 0 2 340.307 3.867 50 5 EHBALN O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1nc2ccccc2s1 ZINC000100580545 219102247 /nfs/dbraw/zinc/10/22/47/219102247.db2.gz ZCEKCPVJFHSFDA-UHFFFAOYSA-N 0 2 338.348 3.763 50 5 EHBALN COc1ccc([C@@H](Cc2cn(C(C)=O)c3ccccc23)[N+](=O)[O-])cc1 ZINC000036640167 213106608 /nfs/dbraw/zinc/10/66/08/213106608.db2.gz IUAIAMVDBYYRFY-LJQANCHMSA-N 0 2 338.363 3.871 50 5 EHBALN Cc1oc2c(C)c(O)ccc2c(=O)c1Oc1ccc([N+](=O)[O-])cc1 ZINC000006796024 564097944 /nfs/dbraw/zinc/09/79/44/564097944.db2.gz YTJVMWKGFSCDSI-UHFFFAOYSA-N 0 2 327.292 3.816 50 5 EHBALN O=[N+]([O-])c1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1 ZINC000008156858 564163232 /nfs/dbraw/zinc/16/32/32/564163232.db2.gz OMBLKDFJKUMJBW-UHFFFAOYSA-N 0 2 347.179 3.702 50 5 EHBALN O=C1OC(c2ccccc2)=N[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000000502417 564019082 /nfs/dbraw/zinc/01/90/82/564019082.db2.gz QUAWGRKZXXPCJV-KRWDZBQOSA-N 0 2 348.314 3.900 50 5 EHBALN O=C1OC(c2ccccc2)=NC1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000000502417 564019083 /nfs/dbraw/zinc/01/90/83/564019083.db2.gz QUAWGRKZXXPCJV-KRWDZBQOSA-N 0 2 348.314 3.900 50 5 EHBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000000271892 563990076 /nfs/dbraw/zinc/99/00/76/563990076.db2.gz RKWRGMIXDFJWGJ-UHFFFAOYSA-N 0 2 347.179 3.702 50 5 EHBALN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2[N+](=O)[O-])cc1 ZINC000004706244 210255493 /nfs/dbraw/zinc/25/54/93/210255493.db2.gz LHHOGBQFTAQVCK-UHFFFAOYSA-N 0 2 334.397 3.693 50 5 EHBALN CC[C@@H](C)c1ccccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000035867454 213050072 /nfs/dbraw/zinc/05/00/72/213050072.db2.gz GTIOUOABDNOUQH-GFCCVEGCSA-N 0 2 344.367 3.831 50 5 EHBALN Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(C)c1 ZINC000003129773 564155289 /nfs/dbraw/zinc/15/52/89/564155289.db2.gz KRUBYOOIQOJMJB-UHFFFAOYSA-N 0 2 340.788 3.666 50 5 EHBALN O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Cl)ccc1O ZINC000004014138 210100432 /nfs/dbraw/zinc/10/04/32/210100432.db2.gz VWSKRILNQAZWQP-UHFFFAOYSA-N 0 2 327.123 3.860 50 5 EHBALN O=C1S/C(=C/c2cc([N+](=O)[O-])ccc2O)C(=O)N1c1ccccc1 ZINC000023634482 212385936 /nfs/dbraw/zinc/38/59/36/212385936.db2.gz QFBFNZBDUOIJHK-NTEUORMPSA-N 0 2 342.332 3.541 50 5 EHBALN Cc1coc(-c2cccc(NC(=O)c3ccc(O)c([N+](=O)[O-])c3)c2)n1 ZINC000097112867 563967855 /nfs/dbraw/zinc/96/78/55/563967855.db2.gz YLUMIJMUNWCZKH-UHFFFAOYSA-N 0 2 339.307 3.516 50 5 EHBALN O=[N+]([O-])c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000000168288 564001051 /nfs/dbraw/zinc/00/10/51/564001051.db2.gz JGUSYPCMGUFLIW-UHFFFAOYSA-N 0 2 347.179 3.702 50 5 EHBALN CC(C)(C)c1ccc(OCC(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000035832780 213050991 /nfs/dbraw/zinc/05/09/91/213050991.db2.gz SJHCNQQWDLMJQD-UHFFFAOYSA-N 0 2 344.367 3.615 50 5 EHBALN CCOc1cccc([N+](=O)[O-])c1C(=O)Nc1cccc(Cl)c1O ZINC000252507426 564119943 /nfs/dbraw/zinc/11/99/43/564119943.db2.gz WLEMQUIRPBTOLS-UHFFFAOYSA-N 0 2 336.731 3.605 50 5 EHBALN C[C@H](NC(=O)c1ccc([N+](=O)[O-])c(O)c1)c1cc2ccccc2o1 ZINC000013001081 564135860 /nfs/dbraw/zinc/13/58/60/564135860.db2.gz NYAGKIUQJLQFPJ-JTQLQIEISA-N 0 2 326.308 3.538 50 5 EHBALN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000003885262 210084025 /nfs/dbraw/zinc/08/40/25/210084025.db2.gz IMDRFAQPVVSKJD-UHFFFAOYSA-N 0 2 347.179 3.702 50 5 EHBALN Cc1noc(-c2ccccc2)c1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000097141922 563968191 /nfs/dbraw/zinc/96/81/91/563968191.db2.gz KSMSGJCXICJUDW-UHFFFAOYSA-N 0 2 339.307 3.516 50 5 EHBALN O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1ccc([N+](=O)[O-])cc1 ZINC000000082980 563974640 /nfs/dbraw/zinc/97/46/40/563974640.db2.gz DHOYRAGXNZFYBK-UHFFFAOYSA-N 0 2 337.360 3.875 50 5 EHBALN Cc1ccc(C)c(NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1 ZINC000000241310 563989159 /nfs/dbraw/zinc/98/91/59/563989159.db2.gz BXRBKDUFNFSPBZ-UHFFFAOYSA-N 0 2 340.788 3.666 50 5 EHBALN CC[C@H](C)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000000304864 563990784 /nfs/dbraw/zinc/99/07/84/563990784.db2.gz HNERGGMMDMHFSL-LBPRGKRZSA-N 0 2 334.397 3.909 50 5 EHBALN Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000102131083 219187486 /nfs/dbraw/zinc/18/74/86/219187486.db2.gz QMPWGARCTWZXSS-UHFFFAOYSA-N 0 2 327.365 3.946 50 5 EHBALN O=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1 ZINC000015011684 564017248 /nfs/dbraw/zinc/01/72/48/564017248.db2.gz BKCLDODIPVFQTK-NTEUORMPSA-N 0 2 342.332 3.541 50 5 EHBALN O=C(Nc1c(Cl)cccc1[N+](=O)[O-])c1cc(Cl)ccc1O ZINC000059112444 564160560 /nfs/dbraw/zinc/16/05/60/564160560.db2.gz IAYIFMJTINGJDW-UHFFFAOYSA-N 0 2 327.123 3.860 50 5 EHBALN CCc1cccc(CC)c1NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000005924411 564057009 /nfs/dbraw/zinc/05/70/09/564057009.db2.gz QAZMXUFZCPGORY-UHFFFAOYSA-N 0 2 334.397 3.520 50 5 EHBALN Cc1ccc(-c2cc3nccc(-c4cc([N+](=O)[O-])ccc4O)n3n2)cc1 ZINC000013362310 564136304 /nfs/dbraw/zinc/13/63/04/564136304.db2.gz WUWAPDLVMSIFFL-UHFFFAOYSA-N 0 2 346.346 3.986 50 5 EHBALN Cc1ccc(C=C(Cl)c2nc(=O)c3sccc3[nH]2)cc1[N+](=O)[O-] ZINC000009530905 211099234 /nfs/dbraw/zinc/09/92/34/211099234.db2.gz SFDGWYFYCCJTKB-POHAHGRESA-N 0 2 347.783 3.938 50 5 EHBALN O=C(Nc1cc([N+](=O)[O-])ccc1O)C1(c2ccccc2)CCCC1 ZINC000035227636 213015666 /nfs/dbraw/zinc/01/56/66/213015666.db2.gz HGOCLSFPWBGFBU-UHFFFAOYSA-N 0 2 326.352 3.751 50 5 EHBALN C[C@@H](NC(=O)c1ccc([N+](=O)[O-])c(O)c1)c1cc2ccccc2o1 ZINC000013001080 564135874 /nfs/dbraw/zinc/13/58/74/564135874.db2.gz NYAGKIUQJLQFPJ-SNVBAGLBSA-N 0 2 326.308 3.538 50 5 EHBALN O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1 ZINC000002904292 564152985 /nfs/dbraw/zinc/15/29/85/564152985.db2.gz BKCLDODIPVFQTK-ZROIWOOFSA-N 0 2 342.332 3.541 50 5 EHBALN Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1C ZINC000032765601 563729602 /nfs/dbraw/zinc/72/96/02/563729602.db2.gz YYTZZVGQDCWEGL-UHFFFAOYSA-N 0 2 340.788 3.666 50 5 EHBALN O=C(Nc1cc(Cl)c(O)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000000470575 564006223 /nfs/dbraw/zinc/00/62/23/564006223.db2.gz FZAMBMKAXZLXNJ-UHFFFAOYSA-N 0 2 327.123 3.860 50 5 EHBALN