smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3Cl)ccc21 ZINC000177723264 570652729 /nfs/dbraw/zinc/65/27/29/570652729.db2.gz OQDQBNPKXXXJBD-UHFFFAOYSA-N -1 3 395.824 2.958 40 5 GFBBHM COC(=O)CSc1nnc([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1 ZINC000224824755 206028673 /nfs/dbraw/zinc/02/86/73/206028673.db2.gz KALBSQCFWZMCFD-UHFFFAOYSA-N -1 3 388.814 2.617 40 5 GFBBHM COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc([N-]S(C)(=O)=O)c(C)c1 ZINC000010327854 570569401 /nfs/dbraw/zinc/56/94/01/570569401.db2.gz AAICZBWJYLSRBF-UHFFFAOYSA-N -1 3 379.394 2.536 40 5 GFBBHM COc1c([O-])ccc(/C=c2\sc3nc4c(cc(C)cc4C)n3c2=O)c1[N+](=O)[O-] ZINC000408721161 533442803 /nfs/dbraw/zinc/44/28/03/533442803.db2.gz LOUPCVZRKQRFRO-ZSOIEALJSA-N -1 3 397.412 2.696 40 5 GFBBHM COc1ccc([N-]C(=S)NC(=O)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1 ZINC000408624678 534181152 /nfs/dbraw/zinc/18/11/52/534181152.db2.gz VOEYFJRKMHOQOU-UHFFFAOYSA-N -1 3 389.389 2.501 40 5 GFBBHM O=C(NN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O)c1ccccc1[O-] ZINC000016737629 207076996 /nfs/dbraw/zinc/07/69/96/207076996.db2.gz CHKJRXBUQLOQRH-ZROIWOOFSA-N -1 3 385.357 2.682 40 5 GFBBHM O=C([N-]N1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O)c1ccccc1O ZINC000016737629 207076999 /nfs/dbraw/zinc/07/69/99/207076999.db2.gz CHKJRXBUQLOQRH-ZROIWOOFSA-N -1 3 385.357 2.682 40 5 GFBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1nc(-c2ccccc2Cl)no1 ZINC000223760947 570325989 /nfs/dbraw/zinc/32/59/89/570325989.db2.gz PIGNQJGDGWLNOU-UHFFFAOYSA-N -1 3 394.796 2.777 40 5 GFBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-][C@@H](CN1CCCC1)c1ccccc1 ZINC000030004425 206303872 /nfs/dbraw/zinc/30/38/72/206303872.db2.gz PYNCWUSAPJIGMN-INIZCTEOSA-N -1 3 375.450 2.710 40 5 GFBBHM Cn1c(=O)sc2cc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3Cl)ccc21 ZINC000225679837 553060444 /nfs/dbraw/zinc/06/04/44/553060444.db2.gz CYRRHXOPUJSEHS-UHFFFAOYSA-N -1 3 399.837 2.962 40 5 GFBBHM CCn1c2cc([N-]C(=O)c3ccccc3[N+](=O)[O-])c([N+](=O)[O-])cc2n(CC)c1=O ZINC000408536766 231054308 /nfs/dbraw/zinc/05/43/08/231054308.db2.gz XXZZASRTXBLXTK-UHFFFAOYSA-N -1 3 399.363 2.912 40 5 GFBBHM COc1cc(NC(=O)CSc2nnc(-c3ccco3)[n-]2)ccc1[N+](=O)[O-] ZINC000408554885 532983439 /nfs/dbraw/zinc/98/34/39/532983439.db2.gz GBNCVUGUUUTWJL-UHFFFAOYSA-N -1 3 375.366 2.712 40 5 GFBBHM COc1cc(NC(=O)CSc2nc(-c3ccco3)n[n-]2)ccc1[N+](=O)[O-] ZINC000408554885 532983447 /nfs/dbraw/zinc/98/34/47/532983447.db2.gz GBNCVUGUUUTWJL-UHFFFAOYSA-N -1 3 375.366 2.712 40 5 GFBBHM COc1cc(NC(=O)CSc2n[n-]c(-c3ccco3)n2)ccc1[N+](=O)[O-] ZINC000408554885 532983450 /nfs/dbraw/zinc/98/34/50/532983450.db2.gz GBNCVUGUUUTWJL-UHFFFAOYSA-N -1 3 375.366 2.712 40 5 GFBBHM COc1c([N+](=O)[O-])cc([N-]C(=O)c2cccc([N+](=O)[O-])c2C)cc1[N+](=O)[O-] ZINC000103933896 533447749 /nfs/dbraw/zinc/44/77/49/533447749.db2.gz AAISUHMZSZGTNI-UHFFFAOYSA-N -1 3 376.281 2.981 40 5 GFBBHM O=C1c2ccccc2C(=O)N1[N-]c1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc21 ZINC000013633030 570663294 /nfs/dbraw/zinc/66/32/94/570663294.db2.gz QZWMHGANNAJYQB-UHFFFAOYSA-N -1 3 379.288 2.674 40 5 GFBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CC1(c2ccccc2)CCOCC1 ZINC000016971782 210199805 /nfs/dbraw/zinc/19/98/05/210199805.db2.gz XKBXDJFLFWQOGU-UHFFFAOYSA-N -1 3 376.434 2.622 40 5 GFBBHM O=C(COc1ccc([N+](=O)[O-])cc1)N1NC2=C(CCCC2)[C@]1([O-])C(F)(F)F ZINC000408562851 534628056 /nfs/dbraw/zinc/62/80/56/534628056.db2.gz FIKFPWRUEHRMJG-DOMZBBRYSA-N -1 3 387.314 2.613 40 5 GFBBHM O=C(COc1ccc([N+](=O)[O-])cc1)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000408562853 534627728 /nfs/dbraw/zinc/62/77/28/534627728.db2.gz FIKFPWRUEHRMJG-IUODEOHRSA-N -1 3 387.314 2.613 40 5 GFBBHM CCOc1ccc(C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OCC ZINC000014233840 221305840 /nfs/dbraw/zinc/30/58/40/221305840.db2.gz JRGBYKXJMUSKTO-UHFFFAOYSA-N -1 3 380.422 2.871 40 5 GFBBHM O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000017079591 230897812 /nfs/dbraw/zinc/89/78/12/230897812.db2.gz SEMXRSCRVSADJM-UHFFFAOYSA-N -1 3 390.327 2.731 40 5 GFBBHM O=C(COc1ccc([N+](=O)[O-])cc1)N1NC2=C(CCCC2)[C@]1([O-])C(F)(F)F ZINC000408562855 534628603 /nfs/dbraw/zinc/62/86/03/534628603.db2.gz FIKFPWRUEHRMJG-WFASDCNBSA-N -1 3 387.314 2.613 40 5 GFBBHM COc1ccc(C(=O)[N-]c2cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000105394486 533347224 /nfs/dbraw/zinc/34/72/24/533347224.db2.gz JZIRCDAWPAYSMB-UHFFFAOYSA-N -1 3 392.280 2.681 40 5 GFBBHM COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc([N-]S(C)(=O)=O)ccc1Cl ZINC000044886157 205088439 /nfs/dbraw/zinc/08/84/39/205088439.db2.gz XHMVBBSAEVGHMU-UHFFFAOYSA-N -1 3 399.812 2.881 40 5 GFBBHM O=C(COc1ccc([N+](=O)[O-])cc1)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000408562854 534627766 /nfs/dbraw/zinc/62/77/66/534627766.db2.gz FIKFPWRUEHRMJG-SWLSCSKDSA-N -1 3 387.314 2.613 40 5 GFBBHM COc1c([O-])ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c1[N+](=O)[O-] ZINC000408721498 533442451 /nfs/dbraw/zinc/44/24/51/533442451.db2.gz RTXTXVFTMOGHKO-NVNXTCNLSA-N -1 3 397.412 2.696 40 5 GFBBHM COc1ccc([N-]C(=S)NC(=O)c2c(OC)cccc2OC)c([N+](=O)[O-])c1 ZINC000006952698 204227711 /nfs/dbraw/zinc/22/77/11/204227711.db2.gz ZPTHHXSZRZOGMT-UHFFFAOYSA-N -1 3 391.405 2.747 40 5 GFBBHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000020410827 136202662 /nfs/dbraw/zinc/20/26/62/136202662.db2.gz CPVPHSYUBSZZAC-UHFFFAOYSA-N -1 3 377.422 2.541 40 5 GFBBHM COc1c([N+](=O)[O-])cc([N-]C(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1[N+](=O)[O-] ZINC000105394461 533448130 /nfs/dbraw/zinc/44/81/30/533448130.db2.gz MHEHMDHZIYUGFD-UHFFFAOYSA-N -1 3 376.281 2.981 40 5 GFBBHM COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[n-]c(-c2ccccn2)n1 ZINC000408582209 533224698 /nfs/dbraw/zinc/22/46/98/533224698.db2.gz MKJIVOFJRBBUIU-UHFFFAOYSA-N -1 3 386.393 2.514 40 5 GFBBHM COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc([N-]S(C)(=O)=O)c(Cl)c1 ZINC000038754531 205037205 /nfs/dbraw/zinc/03/72/05/205037205.db2.gz MBBGEMCXIAZDHZ-UHFFFAOYSA-N -1 3 399.812 2.881 40 5 GFBBHM COC(=O)c1ccc(CS(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000020482914 551115353 /nfs/dbraw/zinc/11/53/53/551115353.db2.gz MEZCSTZFZZALOH-UHFFFAOYSA-N -1 3 384.797 2.977 40 5 GFBBHM CCCC1=C(C(=O)OCC)[C@@H](c2ccc([O-])c(OCC)c2[N+](=O)[O-])NC(=O)N1 ZINC000016637492 571049347 /nfs/dbraw/zinc/04/93/47/571049347.db2.gz UFEFTWXIGMULBM-CQSZACIVSA-N -1 3 393.396 2.670 40 5 GFBBHM CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000408703545 231099416 /nfs/dbraw/zinc/09/94/16/231099416.db2.gz SKGMBYFJZYZFAF-UHFFFAOYSA-N -1 3 379.394 2.617 40 5 GFBBHM COC(=O)c1cc([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)ccc1Cl ZINC000020036201 207173997 /nfs/dbraw/zinc/17/39/97/207173997.db2.gz SEZYUBRGXANRJT-UHFFFAOYSA-N -1 3 384.797 2.977 40 5 GFBBHM O=c1[n-]c(=O)c2nc3c([N+](=O)[O-])ccc(-c4cccc5ccccc54)c3nc2[nH]1 ZINC000001557962 206385647 /nfs/dbraw/zinc/38/56/47/206385647.db2.gz FDRGLJHYFCTSHV-UHFFFAOYSA-N -1 3 385.339 2.840 40 5 GFBBHM COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccco2)[n-]1 ZINC000408583130 533224926 /nfs/dbraw/zinc/22/49/26/533224926.db2.gz RUGPBRCAOGINGJ-UHFFFAOYSA-N -1 3 375.366 2.712 40 5 GFBBHM COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccco2)n[n-]1 ZINC000408583130 533224933 /nfs/dbraw/zinc/22/49/33/533224933.db2.gz RUGPBRCAOGINGJ-UHFFFAOYSA-N -1 3 375.366 2.712 40 5 GFBBHM COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[n-]c(-c2ccco2)n1 ZINC000408583130 533224940 /nfs/dbraw/zinc/22/49/40/533224940.db2.gz RUGPBRCAOGINGJ-UHFFFAOYSA-N -1 3 375.366 2.712 40 5 GFBBHM COC(=O)c1ccc(Cl)c([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1 ZINC000216264164 553052808 /nfs/dbraw/zinc/05/28/08/553052808.db2.gz GUQKJWAOFGBNGE-UHFFFAOYSA-N -1 3 384.797 2.977 40 5 GFBBHM COc1ccc(NC(=O)CSc2n[n-]c(-c3ccccn3)n2)c([N+](=O)[O-])c1 ZINC000408581191 534086183 /nfs/dbraw/zinc/08/61/83/534086183.db2.gz HLAIVLLKOWXHLG-UHFFFAOYSA-N -1 3 386.393 2.514 40 5 GFBBHM CCn1c2cc([N-]C(=O)c3cccc([N+](=O)[O-])c3)c([N+](=O)[O-])cc2n(CC)c1=O ZINC000408533623 231052085 /nfs/dbraw/zinc/05/20/85/231052085.db2.gz OPIVVIKWRCIJBV-UHFFFAOYSA-N -1 3 399.363 2.912 40 5 GFBBHM COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[n-]c(-c2ccccn2)n1 ZINC000408580579 533139982 /nfs/dbraw/zinc/13/99/82/533139982.db2.gz CPPBZBPCFCBOCK-UHFFFAOYSA-N -1 3 386.393 2.514 40 5 GFBBHM CCCC1=C(C(=O)OCC)[C@H](c2ccc([O-])c(OCC)c2[N+](=O)[O-])NC(=O)N1 ZINC000016637495 570455359 /nfs/dbraw/zinc/45/53/59/570455359.db2.gz UFEFTWXIGMULBM-AWEZNQCLSA-N -1 3 393.396 2.670 40 5 GFBBHM O=C([N-]N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc(Cl)c(Cl)c1 ZINC000007881737 551101937 /nfs/dbraw/zinc/10/19/37/551101937.db2.gz QGZWVWVPMOZWCC-UHFFFAOYSA-N -1 3 380.143 2.843 40 5 GFBBHM COc1c([N+](=O)[O-])cc([N-]C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000105394186 533448184 /nfs/dbraw/zinc/44/81/84/533448184.db2.gz VEPWAQSKWKVWQT-UHFFFAOYSA-N -1 3 376.281 2.981 40 5 GFBBHM