smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)N1CCC[C@H](C)C1 ZINC000004902656 425620540 /nfs/dbraw/zinc/62/05/40/425620540.db2.gz WVFRDXIHUPDJRX-AAEUAGOBSA-N 0 1 305.378 2.962 40 5 DFBBMN Fc1cccc(-c2nnc3nc4[nH]c5ccccc5c4nn32)c1 ZINC000261365125 427335292 /nfs/dbraw/zinc/33/52/92/427335292.db2.gz QEBKPOPGGIYGRL-UHFFFAOYSA-N 0 1 304.288 2.960 40 5 DFBBMN CC(C)Cn1ccc2cc(NC(=O)[C@H]3C[C@H]3[N+](=O)[O-])ccc21 ZINC000084575380 542512356 /nfs/dbraw/zinc/51/23/56/542512356.db2.gz BMQRJUMQBRKSFM-DZGCQCFKSA-N 0 1 301.346 2.901 40 5 DFBBMN O=[N+]([O-])c1ccc(-c2nc3ccc(N4CCOCC4)cc3[nH]2)cc1 ZINC000022203913 425795782 /nfs/dbraw/zinc/79/57/82/425795782.db2.gz OMCQSCSEQLLFRZ-UHFFFAOYSA-N 0 1 324.340 2.975 40 5 DFBBMN Cc1noc(C2CC2)c1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000194662774 201270785 /nfs/dbraw/zinc/27/07/85/201270785.db2.gz ZFLXJTHZHRYWSO-UHFFFAOYSA-N 0 1 323.330 2.569 40 5 DFBBMN COc1cc(-c2nc(-c3ccccc3[N+](=O)[O-])n[nH]2)ccc1O ZINC000085384259 192498768 /nfs/dbraw/zinc/49/87/68/192498768.db2.gz YMAWLXQBZSQNRG-UHFFFAOYSA-N 0 1 312.285 2.761 40 5 DFBBMN CS(=O)(=O)Nc1cc([N+](=O)[O-])ccc1OC1CCCCC1 ZINC000138762203 398879625 /nfs/dbraw/zinc/87/96/25/398879625.db2.gz NVWRBCDYXGZLAT-UHFFFAOYSA-N 0 1 314.363 2.678 40 5 DFBBMN COc1ccc(C)c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000006270320 181325041 /nfs/dbraw/zinc/32/50/41/181325041.db2.gz FXJUSLVRGCAXQM-UHFFFAOYSA-N 0 1 322.342 2.713 40 5 DFBBMN C[C@H]1CCCN(C(=O)CNC(C)(C)c2ccc([N+](=O)[O-])cc2)C1 ZINC000195550095 399184123 /nfs/dbraw/zinc/18/41/23/399184123.db2.gz OKEVFJBXDBAVNJ-ZDUSSCGKSA-N 0 1 319.405 2.678 40 5 DFBBMN CCOc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000013671069 425758764 /nfs/dbraw/zinc/75/87/64/425758764.db2.gz JHCXWGAXWFBGMK-UHFFFAOYSA-N 0 1 322.342 2.794 40 5 DFBBMN COCc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000026547173 425812946 /nfs/dbraw/zinc/81/29/46/425812946.db2.gz WORXDXNQBBHYGC-UHFFFAOYSA-N 0 1 322.342 2.542 40 5 DFBBMN Cc1cc(Cc2nc(=O)c3sccc3[nH]2)ccc1[N+](=O)[O-] ZINC000084101499 192402957 /nfs/dbraw/zinc/40/29/57/192402957.db2.gz KCTLVZPQVVGDAL-UHFFFAOYSA-N 0 1 301.327 2.792 40 5 DFBBMN CC(C)N1CCN(c2cc(N3CCCC3)ccc2[N+](=O)[O-])CC1 ZINC000045221451 273533101 /nfs/dbraw/zinc/53/31/01/273533101.db2.gz JCIDKXXZKIJFAS-UHFFFAOYSA-N 0 1 318.421 2.725 40 5 DFBBMN O=[N+]([O-])c1cc(CSc2cn[nH]n2)ccc1Br ZINC000193326457 201031011 /nfs/dbraw/zinc/03/10/11/201031011.db2.gz KPELWGQNSALXMO-UHFFFAOYSA-N 0 1 315.152 2.768 40 5 DFBBMN CC(C)Cn1ccc2cc(NC(=O)[C@@H]3C[C@@H]3[N+](=O)[O-])ccc21 ZINC000084575374 542512046 /nfs/dbraw/zinc/51/20/46/542512046.db2.gz BMQRJUMQBRKSFM-HIFRSBDPSA-N 0 1 301.346 2.901 40 5 DFBBMN CCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(CC)n[nH]1 ZINC000070462424 425972565 /nfs/dbraw/zinc/97/25/65/425972565.db2.gz ONUATEQSKHCWAP-UHFFFAOYSA-N 0 1 322.346 2.603 40 5 DFBBMN CCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1n[nH]c(CC)n1 ZINC000070462424 425972569 /nfs/dbraw/zinc/97/25/69/425972569.db2.gz ONUATEQSKHCWAP-UHFFFAOYSA-N 0 1 322.346 2.603 40 5 DFBBMN O=C(NC1(Cc2ccccc2)CCCC1)c1n[nH]cc1[N+](=O)[O-] ZINC000195561620 426538557 /nfs/dbraw/zinc/53/85/57/426538557.db2.gz QJJVSTSLDUUKSQ-UHFFFAOYSA-N 0 1 314.345 2.603 40 5 DFBBMN N[C@H](Cc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1 ZINC000095534833 185379029 /nfs/dbraw/zinc/37/90/29/185379029.db2.gz PELAPVHVRSZGGE-CQSZACIVSA-N 0 1 309.329 2.622 40 5 DFBBMN O=c1c2c[nH]c3ccc([N+](=O)[O-])cc3c-2nn1-c1ccccc1 ZINC000034925907 257129554 /nfs/dbraw/zinc/12/95/54/257129554.db2.gz YNDJJQCOKFBUME-UHFFFAOYSA-N 0 1 306.281 2.775 40 5 DFBBMN CCOc1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000010112203 425697936 /nfs/dbraw/zinc/69/79/36/425697936.db2.gz XPITUVOMARWKBH-UHFFFAOYSA-N 0 1 322.342 2.794 40 5 DFBBMN N[C@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000095534843 185379392 /nfs/dbraw/zinc/37/93/92/185379392.db2.gz NOLNVMURYDUXPU-CQSZACIVSA-N 0 1 309.329 2.622 40 5 DFBBMN O=C(NCC1CC1)C1(NCc2cccc([N+](=O)[O-])c2)CCCC1 ZINC000084380179 542509072 /nfs/dbraw/zinc/50/90/72/542509072.db2.gz UOJYTAXHTMWIRG-UHFFFAOYSA-N 0 1 317.389 2.523 40 5 DFBBMN O=C(NCC1CC1)C1(NCc2ccccc2[N+](=O)[O-])CCCC1 ZINC000085937280 426255334 /nfs/dbraw/zinc/25/53/34/426255334.db2.gz KADKCOMSAXNFMZ-UHFFFAOYSA-N 0 1 317.389 2.523 40 5 DFBBMN Cc1[nH]ncc1CCCNC(=O)c1cccc(Cl)c1[N+](=O)[O-] ZINC000080599989 192171706 /nfs/dbraw/zinc/17/17/06/192171706.db2.gz LJRBNZBLLBUOMD-UHFFFAOYSA-N 0 1 322.752 2.642 40 5 DFBBMN CC(C)Cn1ccc2cc(NC(=O)[C@H]3C[C@@H]3[N+](=O)[O-])ccc21 ZINC000084575376 542512340 /nfs/dbraw/zinc/51/23/40/542512340.db2.gz BMQRJUMQBRKSFM-ZFWWWQNUSA-N 0 1 301.346 2.901 40 5 DFBBMN COc1cc(/C=C\c2onc(C)c2[N+](=O)[O-])cc([N+](=O)[O-])c1O ZINC000408545374 257230120 /nfs/dbraw/zinc/23/01/20/257230120.db2.gz YJDODEBEWXUKTN-ARJAWSKDSA-N 0 1 321.245 2.684 40 5 DFBBMN Cc1n[nH]c(Sc2ccc(C(=O)OC(C)C)cc2[N+](=O)[O-])n1 ZINC000070462357 425972550 /nfs/dbraw/zinc/97/25/50/425972550.db2.gz DHHLSQCCLCWTPJ-UHFFFAOYSA-N 0 1 322.346 2.738 40 5 DFBBMN Cc1nc(Sc2ccc(C(=O)OC(C)C)cc2[N+](=O)[O-])n[nH]1 ZINC000070462357 425972553 /nfs/dbraw/zinc/97/25/53/425972553.db2.gz DHHLSQCCLCWTPJ-UHFFFAOYSA-N 0 1 322.346 2.738 40 5 DFBBMN O=[N+]([O-])c1c2cccnc2ccc1N1CCC(c2nc[nH]n2)CC1 ZINC000081036763 399206307 /nfs/dbraw/zinc/20/63/07/399206307.db2.gz SCPRRWWEFDSJTO-UHFFFAOYSA-N 0 1 324.344 2.645 40 5 DFBBMN CC(C)Cn1ccc2cc(NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])ccc21 ZINC000084575378 542512206 /nfs/dbraw/zinc/51/22/06/542512206.db2.gz BMQRJUMQBRKSFM-UKRRQHHQSA-N 0 1 301.346 2.901 40 5 DFBBMN COc1ccc(C)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000006270318 181324760 /nfs/dbraw/zinc/32/47/60/181324760.db2.gz LFEXOVIAPKDYDI-UHFFFAOYSA-N 0 1 322.342 2.713 40 5 DFBBMN Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)N1CCC[C@H](C)C1 ZINC000004902654 425621081 /nfs/dbraw/zinc/62/10/81/425621081.db2.gz WVFRDXIHUPDJRX-WCQYABFASA-N 0 1 305.378 2.962 40 5 DFBBMN Cc1[nH]nc(C(=O)N2CCSC3(CCCCC3)C2)c1[N+](=O)[O-] ZINC000079026192 185147399 /nfs/dbraw/zinc/14/73/99/185147399.db2.gz QGZBBXKOUOHJQO-UHFFFAOYSA-N 0 1 324.406 2.518 40 5 DFBBMN Cc1nnc(SCC(=O)c2cc([N+](=O)[O-])ccc2Cl)[nH]1 ZINC000007342106 398361273 /nfs/dbraw/zinc/36/12/73/398361273.db2.gz UMBAUYWIGULVQD-UHFFFAOYSA-N 0 1 312.738 2.650 40 5 DFBBMN Cc1n[nH]c(SCC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1 ZINC000007342106 398361275 /nfs/dbraw/zinc/36/12/75/398361275.db2.gz UMBAUYWIGULVQD-UHFFFAOYSA-N 0 1 312.738 2.650 40 5 DFBBMN COc1cc(-c2n[nH]c(-c3ccc([N+](=O)[O-])cc3)n2)ccc1O ZINC000085384270 426249605 /nfs/dbraw/zinc/24/96/05/426249605.db2.gz HWSCWQGORWJHIL-UHFFFAOYSA-N 0 1 312.285 2.761 40 5 DFBBMN Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)N1CCC[C@@H](C)C1 ZINC000229860057 426641294 /nfs/dbraw/zinc/64/12/94/426641294.db2.gz WVFRDXIHUPDJRX-DGCLKSJQSA-N 0 1 305.378 2.962 40 5 DFBBMN COc1cc(-c2n[nH]c(-c3cccc([N+](=O)[O-])c3)n2)ccc1O ZINC000085384266 426250044 /nfs/dbraw/zinc/25/00/44/426250044.db2.gz BICYUPILNSIVEM-UHFFFAOYSA-N 0 1 312.285 2.761 40 5 DFBBMN COCc1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000192760140 427604199 /nfs/dbraw/zinc/60/41/99/427604199.db2.gz FMXBUPFYOXYDAV-UHFFFAOYSA-N 0 1 322.342 2.542 40 5 DFBBMN Cc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2C(=O)OC(C)C)n1 ZINC000070462414 425972860 /nfs/dbraw/zinc/97/28/60/425972860.db2.gz KAGARGABZSFQQN-UHFFFAOYSA-N 0 1 322.346 2.738 40 5 DFBBMN Cc1nc(Sc2ccc([N+](=O)[O-])cc2C(=O)OC(C)C)n[nH]1 ZINC000070462414 425972862 /nfs/dbraw/zinc/97/28/62/425972862.db2.gz KAGARGABZSFQQN-UHFFFAOYSA-N 0 1 322.346 2.738 40 5 DFBBMN COc1ccc([C@H](CO)N(C)Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000083864181 192388443 /nfs/dbraw/zinc/38/84/43/192388443.db2.gz VSZOOHGGOWLTJW-KRWDZBQOSA-N 0 1 316.357 2.769 40 5 DFBBMN O=Cc1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccco2)n[nH]1 ZINC000409274598 257220074 /nfs/dbraw/zinc/22/00/74/257220074.db2.gz QCGRITOIYOFENJ-UHFFFAOYSA-N 0 1 316.298 2.937 40 5 DFBBMN COc1cc(CC(=O)Cc2ccc(C)cc2)cc([N+](=O)[O-])c1O ZINC000038526375 183001452 /nfs/dbraw/zinc/00/14/52/183001452.db2.gz GLMGODOZKPMGSB-UHFFFAOYSA-N 0 1 315.325 2.972 40 5 DFBBMN Nc1ccccc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1O ZINC000408600026 257229409 /nfs/dbraw/zinc/22/94/09/257229409.db2.gz RHMLZGCHABYPDS-UHFFFAOYSA-N 0 1 319.342 2.613 40 5 DFBBMN CCCOC(=O)c1ccc(Sc2nc(C)n[nH]2)c([N+](=O)[O-])c1 ZINC000070462354 190899524 /nfs/dbraw/zinc/89/95/24/190899524.db2.gz USVGVIYGYBFNIF-UHFFFAOYSA-N 0 1 322.346 2.739 40 5 DFBBMN CCCOC(=O)c1ccc(Sc2n[nH]c(C)n2)c([N+](=O)[O-])c1 ZINC000070462354 190899526 /nfs/dbraw/zinc/89/95/26/190899526.db2.gz USVGVIYGYBFNIF-UHFFFAOYSA-N 0 1 322.346 2.739 40 5 DFBBMN CCN1CCN(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC000116128597 398758458 /nfs/dbraw/zinc/75/84/58/398758458.db2.gz VLJSJFKIGHYITE-UHFFFAOYSA-N 0 1 317.311 2.751 40 5 DFBBMN Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)N1CCC[C@@H](C)C1 ZINC000013371997 425753984 /nfs/dbraw/zinc/75/39/84/425753984.db2.gz WVFRDXIHUPDJRX-YPMHNXCESA-N 0 1 305.378 2.962 40 5 DFBBMN N[C@@H](Cc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1 ZINC000095534832 185379296 /nfs/dbraw/zinc/37/92/96/185379296.db2.gz PELAPVHVRSZGGE-AWEZNQCLSA-N 0 1 309.329 2.622 40 5 DFBBMN COc1cc(CNc2cccc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O ZINC000408558811 257229552 /nfs/dbraw/zinc/22/95/52/257229552.db2.gz WBNUHYOPCDOJQG-UHFFFAOYSA-N 0 1 319.273 2.829 40 5 DFBBMN Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2C=O)cc1 ZINC000004244710 425618821 /nfs/dbraw/zinc/61/88/21/425618821.db2.gz PFNLZGOMWJVBHN-UHFFFAOYSA-N 0 1 320.326 2.517 40 5 DFBBMN CCCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)n[nH]1 ZINC000070462426 425972717 /nfs/dbraw/zinc/97/27/17/425972717.db2.gz TUTBWXZODXNPEO-UHFFFAOYSA-N 0 1 322.346 2.739 40 5 DFBBMN CCCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1n[nH]c(C)n1 ZINC000070462426 425972720 /nfs/dbraw/zinc/97/27/20/425972720.db2.gz TUTBWXZODXNPEO-UHFFFAOYSA-N 0 1 322.346 2.739 40 5 DFBBMN COc1ccc([C@@H](CO)N(C)Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000083864183 192387619 /nfs/dbraw/zinc/38/76/19/192387619.db2.gz VSZOOHGGOWLTJW-QGZVFWFLSA-N 0 1 316.357 2.769 40 5 DFBBMN Cc1[nH]nc(C(=O)N(C)Cc2ccc(Cl)s2)c1[N+](=O)[O-] ZINC000084019433 192395246 /nfs/dbraw/zinc/39/52/46/192395246.db2.gz CWYKRBBSLZUIBI-UHFFFAOYSA-N 0 1 314.754 2.613 40 5 DFBBMN N[C@@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000095534842 185379417 /nfs/dbraw/zinc/37/94/17/185379417.db2.gz NOLNVMURYDUXPU-AWEZNQCLSA-N 0 1 309.329 2.622 40 5 DFBBMN Cc1csc(C2(NCCn3cc([N+](=O)[O-])cn3)CCCC2)n1 ZINC000083215579 185220074 /nfs/dbraw/zinc/22/00/74/185220074.db2.gz UFGPVCOHJUAXNJ-UHFFFAOYSA-N 0 1 321.406 2.615 40 5 DFBBMN C[C@@H]1CCCN(C(=O)CNC(C)(C)c2ccc([N+](=O)[O-])cc2)C1 ZINC000195550092 399184625 /nfs/dbraw/zinc/18/46/25/399184625.db2.gz OKEVFJBXDBAVNJ-CYBMUJFWSA-N 0 1 319.405 2.678 40 5 DFBBMN Cc1cc(=O)n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)[nH]1 ZINC000000334326 425554551 /nfs/dbraw/zinc/55/45/51/425554551.db2.gz HOUDWKXATNEHKD-UHFFFAOYSA-N 0 1 302.315 2.831 40 5 DFBBMN