smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nnc(SCCNC(=O)C2(c3ccc([N+](=O)[O-])cc3)CC2)[nH]1 ZINC000225989787 242084470 /nfs/dbraw/zinc/08/44/70/242084470.db2.gz HZAYRFYRXCTPAJ-UHFFFAOYSA-N 0 1 347.400 1.961 40 5 EDBBMN CC(=O)N1CCO[C@]2(CCCN(Cc3ccc([N+](=O)[O-])cc3)C2)C1 ZINC000096268778 442109114 /nfs/dbraw/zinc/10/91/14/442109114.db2.gz VJQZDWCYEBMTRF-KRWDZBQOSA-N 0 1 333.388 1.808 40 5 EDBBMN O=[N+]([O-])c1ccc([O-])cc1C[N@@H+]1CC[C@]2(C1)COCc1cncnc12 ZINC000247314326 285137257 /nfs/dbraw/zinc/13/72/57/285137257.db2.gz JQGCTKYZUCROFJ-KRWDZBQOSA-N 0 1 342.355 1.764 40 5 EDBBMN O=[N+]([O-])c1ccc([O-])cc1C[N@H+]1CC[C@]2(C1)COCc1cncnc12 ZINC000247314326 285137258 /nfs/dbraw/zinc/13/72/58/285137258.db2.gz JQGCTKYZUCROFJ-KRWDZBQOSA-N 0 1 342.355 1.764 40 5 EDBBMN O=C([O-])C1CC[NH+]([C@@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)CC1 ZINC000008570173 441096118 /nfs/dbraw/zinc/09/61/18/441096118.db2.gz LEKBPEYXSKQNLD-CYBMUJFWSA-N 0 1 347.327 1.023 40 5 EDBBMN Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000181327810 442690902 /nfs/dbraw/zinc/69/09/02/442690902.db2.gz IOVBJGZJEFOKKE-UHFFFAOYSA-N 0 1 349.324 1.841 40 5 EDBBMN O=[N+]([O-])c1ccccc1CNc1cc(C2CC2)nc(NCCO)n1 ZINC000329039787 444454244 /nfs/dbraw/zinc/45/42/44/444454244.db2.gz SAHZTXDKJBWRFW-UHFFFAOYSA-N 0 1 329.360 1.122 40 5 EDBBMN CN1CCN(CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000022914056 212334455 /nfs/dbraw/zinc/33/44/55/212334455.db2.gz BOYMHOWSQPXDBH-UHFFFAOYSA-N 0 1 326.784 1.225 40 5 EDBBMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(N)=O)cc1 ZINC000007363400 441047233 /nfs/dbraw/zinc/04/72/33/441047233.db2.gz FLUWELPTKDZCOC-UHFFFAOYSA-N 0 1 335.341 1.803 40 5 EDBBMN O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3)cc2o1 ZINC000223313177 443088513 /nfs/dbraw/zinc/08/85/13/443088513.db2.gz LAGPFOOATOPCTH-UHFFFAOYSA-N 0 1 335.297 1.830 40 5 EDBBMN CCN1C(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)N(C)C1=S ZINC000409044613 447681252 /nfs/dbraw/zinc/68/12/52/447681252.db2.gz HAELNLZAJRHAOY-POHAHGRESA-N 0 1 337.357 1.729 40 5 EDBBMN O=C([O-])C1CC[NH+]([C@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)CC1 ZINC000021123142 212209454 /nfs/dbraw/zinc/20/94/54/212209454.db2.gz LEKBPEYXSKQNLD-ZDUSSCGKSA-N 0 1 347.327 1.023 40 5 EDBBMN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(N)cc(N)n1 ZINC000004959813 440932283 /nfs/dbraw/zinc/93/22/83/440932283.db2.gz IAGMSDKZBHRNRZ-UHFFFAOYSA-N 0 1 334.361 1.588 40 5 EDBBMN CC[NH+]1CCN(c2nn(-c3ccccc3[N+](=O)[O-])nc2C(=O)[O-])CC1 ZINC000256047372 443115500 /nfs/dbraw/zinc/11/55/00/443115500.db2.gz MEKROZXGXPHODF-UHFFFAOYSA-N 0 1 346.347 1.016 40 5 EDBBMN N=C(Nc1ncccc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1 ZINC000225244529 443099961 /nfs/dbraw/zinc/09/99/61/443099961.db2.gz GFCZFOVVDWTGQP-UHFFFAOYSA-N 0 1 327.348 1.554 40 5 EDBBMN CCCN1C(=O)C(=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)NC1=S ZINC000409086034 250309355 /nfs/dbraw/zinc/30/93/55/250309355.db2.gz PTZICVPMCZVHDZ-UITAMQMPSA-N 0 1 337.357 1.777 40 5 EDBBMN C[C@H](CO)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(C2CC2)n1 ZINC000329068965 444464094 /nfs/dbraw/zinc/46/40/94/444464094.db2.gz YSYWVIDFLDMXIC-LLVKDONJSA-N 0 1 343.387 1.511 40 5 EDBBMN CC(C)N1CCN(c2cc(N3CCOCC3)ccc2[N+](=O)[O-])CC1 ZINC000045221454 273533132 /nfs/dbraw/zinc/53/31/32/273533132.db2.gz UZENNTRWLWRHBA-UHFFFAOYSA-N 0 1 334.420 1.962 40 5 EDBBMN CN1CCN(CCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000022914038 212334400 /nfs/dbraw/zinc/33/44/00/212334400.db2.gz PGYBCPKHJVIRIH-UHFFFAOYSA-N 0 1 326.784 1.225 40 5 EDBBMN Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2O)n1 ZINC000107846409 441432161 /nfs/dbraw/zinc/43/21/61/441432161.db2.gz FMVRBCPRESHTSP-UHFFFAOYSA-N 0 1 336.329 1.423 40 5 EDBBMN O=[N+]([O-])c1cccc(CNc2cc(C3CC3)nc(NCCCO)n2)c1 ZINC000328999389 444439809 /nfs/dbraw/zinc/43/98/09/444439809.db2.gz JWYSOKYCIOFENG-UHFFFAOYSA-N 0 1 343.387 1.512 40 5 EDBBMN O=[N+]([O-])c1cccc(CNc2cc(C3CC3)nc(NCCO)n2)c1 ZINC000329000679 444440914 /nfs/dbraw/zinc/44/09/14/444440914.db2.gz KBIZTGQBFOPIJU-UHFFFAOYSA-N 0 1 329.360 1.122 40 5 EDBBMN CN1CCN(CCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000022914050 212334342 /nfs/dbraw/zinc/33/43/42/212334342.db2.gz JLOLORWTZKKSFP-UHFFFAOYSA-N 0 1 326.784 1.225 40 5 EDBBMN CCOc1cc([N+](=O)[O-])cc(/C=C2/C(=O)N(C)C(=S)N2C)c1O ZINC000409046440 447682401 /nfs/dbraw/zinc/68/24/01/447682401.db2.gz KFDJDHGAUBHLCF-POHAHGRESA-N 0 1 337.357 1.729 40 5 EDBBMN O=[N+]([O-])c1ccc(CNc2cc(C3CC3)nc(NCCCO)n2)cc1 ZINC000329065338 444462585 /nfs/dbraw/zinc/46/25/85/444462585.db2.gz XQHUOGBWZAQGSK-UHFFFAOYSA-N 0 1 343.387 1.512 40 5 EDBBMN O=C([O-])C1CC[NH+]([C@@H]2CC(=O)N(c3ccccc3[N+](=O)[O-])C2=O)CC1 ZINC000018029956 441247035 /nfs/dbraw/zinc/24/70/35/441247035.db2.gz KLLZBHXIMOWYIP-CYBMUJFWSA-N 0 1 347.327 1.023 40 5 EDBBMN N=C(Nc1ncccc1[N+](=O)[O-])N1CCN(c2ccccc2O)CC1 ZINC000225245235 443100146 /nfs/dbraw/zinc/10/01/46/443100146.db2.gz GKTWGXTVKQJZED-UHFFFAOYSA-N 0 1 342.359 1.864 40 5 EDBBMN N=C(Nc1ncccc1[N+](=O)[O-])N1CCN(c2cccc(O)c2)CC1 ZINC000225244283 241815237 /nfs/dbraw/zinc/81/52/37/241815237.db2.gz ODAGVLOHTDKBNO-UHFFFAOYSA-N 0 1 342.359 1.864 40 5 EDBBMN CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])cc(OC)c2O)N(C)C1=S ZINC000409029806 447681606 /nfs/dbraw/zinc/68/16/06/447681606.db2.gz BOESZPWXYSDXIV-POHAHGRESA-N 0 1 337.357 1.729 40 5 EDBBMN C[C@@H](CO)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(C2CC2)n1 ZINC000329015246 444446428 /nfs/dbraw/zinc/44/64/28/444446428.db2.gz MZNJHUWIRSLSLU-NSHDSACASA-N 0 1 343.387 1.511 40 5 EDBBMN O=[N+]([O-])c1cc(S(=O)(=O)NCCc2cnc[nH]2)ccc1Cl ZINC000005728846 440966506 /nfs/dbraw/zinc/96/65/06/440966506.db2.gz DVIZEMVGMHWAFQ-UHFFFAOYSA-N 0 1 330.753 1.492 40 5 EDBBMN