smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4O)c(=O)n32)c1 ZINC000002139593 1060052506 /nfs/dbraw/zinc/05/25/06/1060052506.db2.gz OJOMDXAGLRIWSM-DLBLZJNESA-N 0 2 542.573 3.496 50 5 KGBALN COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4O)c(=O)n32)c1 ZINC000002139599 1060052544 /nfs/dbraw/zinc/05/25/44/1060052544.db2.gz OJOMDXAGLRIWSM-FCKOQQNDSA-N 0 2 542.573 3.496 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000002139857 1060052584 /nfs/dbraw/zinc/05/25/84/1060052584.db2.gz FGYWHDIWRJGITP-SQWSFHKJSA-N 0 2 511.581 3.134 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000002139861 1060052469 /nfs/dbraw/zinc/05/24/69/1060052469.db2.gz FGYWHDIWRJGITP-JKALPCAWSA-N 0 2 511.581 3.134 50 5 KGBALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)s1 ZINC000002354131 552100452 /nfs/dbraw/zinc/10/04/52/552100452.db2.gz VBQCJVPGNXAREO-LFYBBSHMSA-N 0 2 518.602 3.336 50 5 KGBALN Cn1cnnc1Sc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1[N+](=O)[O-] ZINC000003361535 552371212 /nfs/dbraw/zinc/37/12/12/552371212.db2.gz AWYBUVWNMOJVCG-UHFFFAOYSA-N 0 2 517.574 3.384 50 5 KGBALN COc1cc(NS(=O)(=O)c2ccc(Nc3cc(Cl)c4nonc4c3[N+](=O)[O-])cc2)nc(OC)n1 ZINC000004417389 552459815 /nfs/dbraw/zinc/45/98/15/552459815.db2.gz ZCOHFNHQEHHXQG-UHFFFAOYSA-N 0 2 507.872 3.136 50 5 KGBALN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000008400145 553003674 /nfs/dbraw/zinc/00/36/74/553003674.db2.gz HHYDAQYRUGXRHC-BLJGQIRFSA-N 0 2 571.567 3.278 50 5 KGBALN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000008400148 553003783 /nfs/dbraw/zinc/00/37/83/553003783.db2.gz HHYDAQYRUGXRHC-MLJBDGAYSA-N 0 2 571.567 3.278 50 5 KGBALN COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4O)c(=O)n32)c1 ZINC000008400162 553003730 /nfs/dbraw/zinc/00/37/30/553003730.db2.gz OJOMDXAGLRIWSM-NLZIUFDSSA-N 0 2 542.573 3.496 50 5 KGBALN COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4O)c(=O)n32)c1 ZINC000008400164 553003679 /nfs/dbraw/zinc/00/36/79/553003679.db2.gz OJOMDXAGLRIWSM-WLGHQHAYSA-N 0 2 542.573 3.496 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000008400242 553004218 /nfs/dbraw/zinc/00/42/18/553004218.db2.gz GBZPIDIZPHTMQT-JWWRODRKSA-N 0 2 604.435 3.192 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000008400246 553004202 /nfs/dbraw/zinc/00/42/02/553004202.db2.gz GBZPIDIZPHTMQT-ZAFGODJCSA-N 0 2 604.435 3.192 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000008400280 553004208 /nfs/dbraw/zinc/00/42/08/553004208.db2.gz FGYWHDIWRJGITP-VOMPUTFMSA-N 0 2 511.581 3.134 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000008400283 553004180 /nfs/dbraw/zinc/00/41/80/553004180.db2.gz FGYWHDIWRJGITP-YWFITGJYSA-N 0 2 511.581 3.134 50 5 KGBALN Nc1nc(=S)[nH]c(O)c1C(c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1c(N)[nH]c(=S)[nH]c1=O ZINC000008636904 553105604 /nfs/dbraw/zinc/10/56/04/553105604.db2.gz YXGBMRCQYUMKNO-UHFFFAOYSA-N 0 2 561.609 3.284 50 5 KGBALN C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c23)C1 ZINC000008670836 553110217 /nfs/dbraw/zinc/11/02/17/553110217.db2.gz GWEGVOYITKNCGH-CQSZACIVSA-N 0 2 503.606 3.357 50 5 KGBALN C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c23)C1 ZINC000008670837 553110232 /nfs/dbraw/zinc/11/02/32/553110232.db2.gz GWEGVOYITKNCGH-AWEZNQCLSA-N 0 2 503.606 3.357 50 5 KGBALN CN1C(=O)c2ccc(Nc3nc4ccccc4nc3NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O ZINC000008742600 553133360 /nfs/dbraw/zinc/13/33/60/553133360.db2.gz UVQQSAYSPBEFLS-UHFFFAOYSA-N 0 2 504.484 3.308 50 5 KGBALN CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)Nc3ccccc3[N+](=O)[O-])ccc1OCC)[nH]c2=O ZINC000009144986 553213994 /nfs/dbraw/zinc/21/39/94/553213994.db2.gz LLAVQJDMDSTZGW-UHFFFAOYSA-N 0 2 512.548 3.384 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000016682408 553572386 /nfs/dbraw/zinc/57/23/86/553572386.db2.gz HRMCJRHHJWUSRI-PRWBYUBPSA-N 0 2 511.581 3.134 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000016682409 553572350 /nfs/dbraw/zinc/57/23/50/553572350.db2.gz HRMCJRHHJWUSRI-SRKIZSPNSA-N 0 2 511.581 3.134 50 5 KGBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCCC2)c1 ZINC000025389101 553806753 /nfs/dbraw/zinc/80/67/53/553806753.db2.gz RROWGZVUQGVOBC-UHFFFAOYSA-N 0 2 511.940 3.273 50 5 KGBALN CCCc1nn2c(nc(O)c(C(c3cccc([N+](=O)[O-])c3)c3c(O)nc4sc(CCC)nn4c3=O)c2=O)s1 ZINC000033353254 553924173 /nfs/dbraw/zinc/92/41/73/553924173.db2.gz JEZSLKMWRZMRLC-UHFFFAOYSA-N 0 2 555.598 3.020 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000034138470 553980946 /nfs/dbraw/zinc/98/09/46/553980946.db2.gz HRMCJRHHJWUSRI-JAORQVBISA-N 0 2 511.581 3.134 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000034138471 553980911 /nfs/dbraw/zinc/98/09/11/553980911.db2.gz HRMCJRHHJWUSRI-JCAJYURWSA-N 0 2 511.581 3.134 50 5 KGBALN CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(=O)/c(=C/c3cccc([N+](=O)[O-])c3O)sc2=N1 ZINC000059953078 1059546904 /nfs/dbraw/zinc/54/69/04/1059546904.db2.gz RPYGRNORFIQTQK-PZHBDVNGSA-N 0 2 523.567 3.201 50 5 KGBALN CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(=O)/c(=C/c3cccc([N+](=O)[O-])c3O)sc2=N1 ZINC000059953080 1059546676 /nfs/dbraw/zinc/54/66/76/1059546676.db2.gz RPYGRNORFIQTQK-FBHQFGEZSA-N 0 2 523.567 3.201 50 5 KGBALN C[C@@H]1O[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H](NC(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000077319767 553665085 /nfs/dbraw/zinc/66/50/85/553665085.db2.gz BEUSXTJFSNEHDV-ZUHTVMMCSA-N 0 2 541.391 3.067 50 5 in-vitro KGBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1 ZINC000089793784 553694450 /nfs/dbraw/zinc/69/44/50/553694450.db2.gz ZKGKPYIUBDPFDN-UHFFFAOYSA-N 0 2 509.484 3.121 50 5 KGBALN NS(=O)(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000096022053 553719139 /nfs/dbraw/zinc/71/91/39/553719139.db2.gz YZDKEFXWVLTKQR-UHFFFAOYSA-N 0 2 534.963 3.383 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccccc1 ZINC000100188559 554243616 /nfs/dbraw/zinc/24/36/16/554243616.db2.gz PPPUNKUSHURUJC-RPXHZFJKSA-N 0 2 544.383 3.175 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccccc1 ZINC000100188563 554243670 /nfs/dbraw/zinc/24/36/70/554243670.db2.gz PPPUNKUSHURUJC-DMVFFGLYSA-N 0 2 544.383 3.175 50 5 KGBALN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccccc1F ZINC000100376522 554359966 /nfs/dbraw/zinc/35/99/66/554359966.db2.gz LNTYNJFMZRLDOR-VOTSOKGWSA-N 0 2 539.257 3.473 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000100747219 554465593 /nfs/dbraw/zinc/46/55/93/554465593.db2.gz VFSFZUMFCVGAAB-QVFHAIOXSA-N 0 2 604.435 3.192 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000100747223 554465543 /nfs/dbraw/zinc/46/55/43/554465543.db2.gz VFSFZUMFCVGAAB-HMEHKCSNSA-N 0 2 604.435 3.192 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccccc1 ZINC000100942448 554533083 /nfs/dbraw/zinc/53/30/83/554533083.db2.gz PPPUNKUSHURUJC-WSDUQJHMSA-N 0 2 544.383 3.175 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccccc1 ZINC000100942451 554533088 /nfs/dbraw/zinc/53/30/88/554533088.db2.gz PPPUNKUSHURUJC-DDYRAIOVSA-N 0 2 544.383 3.175 50 5 KGBALN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101471326 554781692 /nfs/dbraw/zinc/78/16/92/554781692.db2.gz XAZHWDYKSSFUII-NIVHOULJSA-N 0 2 533.544 3.443 50 5 KGBALN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101471328 554781718 /nfs/dbraw/zinc/78/17/18/554781718.db2.gz XAZHWDYKSSFUII-RFFSZZMTSA-N 0 2 533.544 3.443 50 5 KGBALN CCCc1nn2c(nc(O)c(C(c3ccc([N+](=O)[O-])cc3)c3c(O)nc4sc(CCC)nn4c3=O)c2=O)s1 ZINC000102063095 554873434 /nfs/dbraw/zinc/87/34/34/554873434.db2.gz VSZSMYANZAXHGF-UHFFFAOYSA-N 0 2 555.598 3.020 50 5 KGBALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)c1ccc2c(c1)NC(=O)CO2 ZINC000102923667 555148261 /nfs/dbraw/zinc/14/82/61/555148261.db2.gz ZYTGOGIBIQDXBF-UHFFFAOYSA-N 0 2 545.913 3.420 50 5 KGBALN CCCCC[C@@H]1CCC(=O)N1CCNC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O ZINC000102987918 555191331 /nfs/dbraw/zinc/19/13/31/555191331.db2.gz MRDQWRRIFZAWOH-AUSIDOKSSA-N 0 2 536.585 3.195 50 5 KGBALN CCCCC[C@H]1CCC(=O)N1CCNC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O ZINC000102987920 555191427 /nfs/dbraw/zinc/19/14/27/555191427.db2.gz MRDQWRRIFZAWOH-WMZHIEFXSA-N 0 2 536.585 3.195 50 5 KGBALN CCCCC[C@@H]1CCC(=O)N1CCNC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O ZINC000102987922 555191416 /nfs/dbraw/zinc/19/14/16/555191416.db2.gz MRDQWRRIFZAWOH-XXBNENTESA-N 0 2 536.585 3.195 50 5 KGBALN CCCCC[C@H]1CCC(=O)N1CCNC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O ZINC000102987924 555191368 /nfs/dbraw/zinc/19/13/68/555191368.db2.gz MRDQWRRIFZAWOH-CVDCTZTESA-N 0 2 536.585 3.195 50 5 KGBALN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000103002263 555201693 /nfs/dbraw/zinc/20/16/93/555201693.db2.gz NMYBPSCBFDVOPJ-UHFFFAOYSA-N 0 2 554.566 3.239 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000103597282 555453628 /nfs/dbraw/zinc/45/36/28/555453628.db2.gz IPLAQNJUKIRQOQ-JZVSFUAJSA-N 0 2 574.409 3.183 50 5 KGBALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000103597285 555453659 /nfs/dbraw/zinc/45/36/59/555453659.db2.gz IPLAQNJUKIRQOQ-JYWRCUDFSA-N 0 2 574.409 3.183 50 5 KGBALN C[C@@H]1O[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H](NC(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000229726519 572159533 /nfs/dbraw/zinc/15/95/33/572159533.db2.gz BEUSXTJFSNEHDV-YTYAUXFGSA-N 0 2 541.391 3.067 50 5 KGBALN C[C@@H]1O[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H](NC(=O)C(F)(F)F)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000252427666 572260381 /nfs/dbraw/zinc/26/03/81/572260381.db2.gz BEUSXTJFSNEHDV-RMDDBIGQSA-N 0 2 541.391 3.067 50 5 KGBALN C[C@@H]1O[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H](NC(=O)C(F)(F)F)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000252427667 572260393 /nfs/dbraw/zinc/26/03/93/572260393.db2.gz BEUSXTJFSNEHDV-ZBXQAEIJSA-N 0 2 541.391 3.067 50 5 KGBALN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000252668531 572274065 /nfs/dbraw/zinc/27/40/65/572274065.db2.gz FGYWHDIWRJGITP-FQEVSTJZSA-N 0 2 511.581 3.134 50 5 KGBALN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000252668532 572274082 /nfs/dbraw/zinc/27/40/82/572274082.db2.gz FGYWHDIWRJGITP-HXUWFJFHSA-N 0 2 511.581 3.134 50 5 KGBALN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000252668976 572274418 /nfs/dbraw/zinc/27/44/18/572274418.db2.gz GBZPIDIZPHTMQT-NRFANRHFSA-N 0 2 604.435 3.192 50 5 KGBALN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000252668977 572274450 /nfs/dbraw/zinc/27/44/50/572274450.db2.gz GBZPIDIZPHTMQT-OAQYLSRUSA-N 0 2 604.435 3.192 50 5 KGBALN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000252669374 572274879 /nfs/dbraw/zinc/27/48/79/572274879.db2.gz HHYDAQYRUGXRHC-RUZDIDTESA-N 0 2 571.567 3.278 50 5 KGBALN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000252669375 572274913 /nfs/dbraw/zinc/27/49/13/572274913.db2.gz HHYDAQYRUGXRHC-VWLOTQADSA-N 0 2 571.567 3.278 50 5 KGBALN COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4cccc([N+](=O)[O-])c4O)c(=O)n32)c1 ZINC000252671827 572277162 /nfs/dbraw/zinc/27/71/62/572277162.db2.gz OJOMDXAGLRIWSM-DEOSSOPVSA-N 0 2 542.573 3.496 50 5 KGBALN COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4cccc([N+](=O)[O-])c4O)c(=O)n32)c1 ZINC000252671828 572277131 /nfs/dbraw/zinc/27/71/31/572277131.db2.gz OJOMDXAGLRIWSM-XMMPIXPASA-N 0 2 542.573 3.496 50 5 KGBALN