smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1 ZINC000004543134 210218158 /nfs/dbraw/zinc/21/81/58/210218158.db2.gz OXZWFOOCQQPOBR-UHFFFAOYSA-N 0 3 347.802 3.457 50 5 EGBAHN Cc1ccc([C@H](CNC(=O)c2cccc([N+](=O)[O-])c2C)N(C)C)cc1 ZINC000010328863 453285814 /nfs/dbraw/zinc/28/58/14/453285814.db2.gz VEAJFEFLVOROHP-SFHVURJKSA-N 0 3 341.411 3.244 50 5 EGBAHN C[C@@H]1CN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CCN1 ZINC000003998665 452788309 /nfs/dbraw/zinc/78/83/09/452788309.db2.gz HSPWJPJXXCYYMW-CQSZACIVSA-N 0 3 326.400 3.005 50 5 EGBAHN C[C@H]1CN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CCN1 ZINC000003998666 452788682 /nfs/dbraw/zinc/78/86/82/452788682.db2.gz HSPWJPJXXCYYMW-AWEZNQCLSA-N 0 3 326.400 3.005 50 5 EGBAHN CCOC(=O)c1c(N)sc(CN(C)C)c1-c1ccc([N+](=O)[O-])cc1 ZINC000003098243 452741877 /nfs/dbraw/zinc/74/18/77/452741877.db2.gz WTXMOYVCVJAYOI-UHFFFAOYSA-N 0 3 349.412 3.144 50 5 EGBAHN COc1ccc([N+](=O)[O-])cc1NC(=O)CCN(C)Cc1ccccc1 ZINC000002735108 452719443 /nfs/dbraw/zinc/71/94/43/452719443.db2.gz ZTYXHAXLMISSDS-UHFFFAOYSA-N 0 3 343.383 3.064 50 5 EGBAHN O=C([C@@H]1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1)N1CCCCCC1 ZINC000054991959 453955349 /nfs/dbraw/zinc/95/53/49/453955349.db2.gz UWUPNYRXVDINFS-QGZVFWFLSA-N 0 3 345.443 3.209 50 5 EGBAHN O=c1c2ccccc2n(C[C@H](O)CN2CCCCC2)c2ccccc12 ZINC000004728916 452814233 /nfs/dbraw/zinc/81/42/33/452814233.db2.gz MWGWSCYABKNBMU-MRXNPFEDSA-N 0 3 336.435 3.002 50 5 EGBAHN Cc1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)N(C)C)cc1 ZINC000010328867 211164338 /nfs/dbraw/zinc/16/43/38/211164338.db2.gz VSWSTXLLDKKNDJ-GOSISDBHSA-N 0 3 341.411 3.244 50 5 EGBAHN Cc1ccc([C@@H](CNC(=O)c2cccc([N+](=O)[O-])c2C)N(C)C)cc1 ZINC000010328858 211163788 /nfs/dbraw/zinc/16/37/88/211163788.db2.gz VEAJFEFLVOROHP-GOSISDBHSA-N 0 3 341.411 3.244 50 5 EGBAHN O=[N+]([O-])c1ccc(NC(=S)N2CCN(C3CCCCC3)CC2)cc1 ZINC000005049965 210374063 /nfs/dbraw/zinc/37/40/63/210374063.db2.gz CGIJBWYZAIXVIO-UHFFFAOYSA-N 0 3 348.472 3.242 50 5 EGBAHN CCN(CC)C(=O)[C@@H]1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000004989168 452830741 /nfs/dbraw/zinc/83/07/41/452830741.db2.gz QYQPCTATNIOOLD-PYUISTEWSA-N 0 3 345.443 3.188 50 5 EGBAHN O=c1c2ccccc2n(C[C@@H](O)CN2CCCCC2)c2ccccc12 ZINC000004728917 210262355 /nfs/dbraw/zinc/26/23/55/210262355.db2.gz MWGWSCYABKNBMU-INIZCTEOSA-N 0 3 336.435 3.002 50 5 EGBAHN COc1cc(CNCCc2ccccc2F)c([N+](=O)[O-])cc1OC ZINC000019720783 212058112 /nfs/dbraw/zinc/05/81/12/212058112.db2.gz JVCJRTOGRLYVNI-UHFFFAOYSA-N 0 3 334.347 3.083 50 5 EGBAHN CC(C)(C)OC(=O)N1CCC(NCc2cccc([N+](=O)[O-])c2)CC1 ZINC000067800505 215215399 /nfs/dbraw/zinc/21/53/99/215215399.db2.gz RTIBQAOOWYHPKH-UHFFFAOYSA-N 0 3 335.404 3.084 50 5 EGBAHN COc1ccc(Cl)cc1CNCCNc1ccc([N+](=O)[O-])cc1 ZINC000007275950 258052929 /nfs/dbraw/zinc/05/29/29/258052929.db2.gz DYRQYKPKUDZKMF-UHFFFAOYSA-N 0 3 335.791 3.459 50 5 EGBAHN O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccc(Cl)cc1 ZINC000004608369 135665008 /nfs/dbraw/zinc/66/50/08/135665008.db2.gz AARDSTBEQZRSQU-UHFFFAOYSA-N 0 3 346.818 3.270 50 5 EGBAHN O=C(CNCc1cccc2ccccc21)Nc1ccccc1[N+](=O)[O-] ZINC000052537579 214132310 /nfs/dbraw/zinc/13/23/10/214132310.db2.gz HUWKAHSNBYHOCY-UHFFFAOYSA-N 0 3 335.363 3.476 50 5 EGBAHN COc1ccc(CCN(C)Cc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000019606577 212051224 /nfs/dbraw/zinc/05/12/24/212051224.db2.gz JITMSHNCRCKIPJ-UHFFFAOYSA-N 0 3 330.384 3.287 50 5 EGBAHN O=[N+]([O-])c1ccc(N2CCN(CCCc3ccccc3)CC2)cc1 ZINC000006896609 453004568 /nfs/dbraw/zinc/00/45/68/453004568.db2.gz BZKSOXIUOUKWQF-UHFFFAOYSA-N 0 3 325.412 3.350 50 5 EGBAHN O=[N+]([O-])c1ccc(NCCNCc2ccc3c(c2)OCO3)c(Cl)c1 ZINC000016431127 211902379 /nfs/dbraw/zinc/90/23/79/211902379.db2.gz NPKBGPUONZCOBO-UHFFFAOYSA-N 0 3 349.774 3.179 50 5 EGBAHN CN(C)CCNc1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21 ZINC000000547778 452620242 /nfs/dbraw/zinc/62/02/42/452620242.db2.gz UZOHKMXPHIKXIP-UHFFFAOYSA-N 0 3 337.383 3.179 50 5 EGBAHN O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C2CCCCCC2)CC1 ZINC000004700149 452813055 /nfs/dbraw/zinc/81/30/55/452813055.db2.gz VCXWPSCAHFKZMO-UHFFFAOYSA-N 0 3 331.416 3.075 50 5 EGBAHN C[C@H](Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000004562384 452808279 /nfs/dbraw/zinc/80/82/79/452808279.db2.gz JQUVGLLRFOSZIX-AWEZNQCLSA-N 0 3 326.400 3.178 50 5 aggregator EGBAHN O=C([C@H]1CCCN(Cc2cccc([N+](=O)[O-])c2)C1)N1CCCCCC1 ZINC000004745102 210267823 /nfs/dbraw/zinc/26/78/23/210267823.db2.gz AJDZLYNGPYTDNR-KRWDZBQOSA-N 0 3 345.443 3.209 50 5 EGBAHN O=[N+]([O-])c1cccc(CN2CCN(CCCc3ccccc3)CC2)c1 ZINC000004703393 210253899 /nfs/dbraw/zinc/25/38/99/210253899.db2.gz AQGMGOPOJDMNMC-UHFFFAOYSA-N 0 3 339.439 3.345 50 5 EGBAHN Cc1ccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)N(C)C)cc1 ZINC000010328869 211164483 /nfs/dbraw/zinc/16/44/83/211164483.db2.gz VSWSTXLLDKKNDJ-SFHVURJKSA-N 0 3 341.411 3.244 50 5 EGBAHN O=[N+]([O-])c1ccc(N2CCN([C@H]3CCc4ccccc4C3)CC2)cc1 ZINC000006667585 452966908 /nfs/dbraw/zinc/96/69/08/452966908.db2.gz VUHXDOHDTMKVQC-FQEVSTJZSA-N 0 3 337.423 3.274 50 5 EGBAHN O=[N+]([O-])c1cc2c(cc1CNCCc1c[nH]c3ccccc13)OCO2 ZINC000023634541 212385997 /nfs/dbraw/zinc/38/59/97/212385997.db2.gz LMQGXMTZMMAZSP-UHFFFAOYSA-N 0 3 339.351 3.137 50 5 EGBAHN O=[N+]([O-])c1ccccc1CNC1CCN(Cc2ccccc2)CC1 ZINC000023424932 212377410 /nfs/dbraw/zinc/37/74/10/212377410.db2.gz DENHVMGXLUWONG-UHFFFAOYSA-N 0 3 325.412 3.349 50 5 EGBAHN CC(C)(C)OC(=O)N1CCC(NCc2ccccc2[N+](=O)[O-])CC1 ZINC000039378938 213235380 /nfs/dbraw/zinc/23/53/80/213235380.db2.gz VKDSQWXGRAQKGY-UHFFFAOYSA-N 0 3 335.404 3.084 50 5 EGBAHN O=C(Cn1ccc(=NCc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000000281356 452551728 /nfs/dbraw/zinc/55/17/28/452551728.db2.gz RAHVTBWMVISYPC-UHFFFAOYSA-N 0 3 347.374 3.380 50 5 EGBAHN CCN(CC)C(=O)[C@H]1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000004989169 452830568 /nfs/dbraw/zinc/83/05/68/452830568.db2.gz QYQPCTATNIOOLD-JEJOPICUSA-N 0 3 345.443 3.188 50 5 EGBAHN O=[N+]([O-])c1cc2c(cc1CNCCc1cccc(Cl)c1)OCO2 ZINC000019855982 212076098 /nfs/dbraw/zinc/07/60/98/212076098.db2.gz OMPZWYQUBDUQHQ-UHFFFAOYSA-N 0 3 334.759 3.309 50 5 EGBAHN O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(C2CCCCC2)CC1 ZINC000004750420 210270682 /nfs/dbraw/zinc/27/06/82/210270682.db2.gz PCSNULYNASOKKN-UHFFFAOYSA-N 0 3 332.404 3.077 50 5 EGBAHN O=C([C@@H]1CCCN(Cc2cccc([N+](=O)[O-])c2)C1)N1CCCCCC1 ZINC000004745105 210266866 /nfs/dbraw/zinc/26/68/66/210266866.db2.gz AJDZLYNGPYTDNR-QGZVFWFLSA-N 0 3 345.443 3.209 50 5 EGBAHN O=C([C@H]1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1)N1CCCCCC1 ZINC000054991957 214263958 /nfs/dbraw/zinc/26/39/58/214263958.db2.gz UWUPNYRXVDINFS-KRWDZBQOSA-N 0 3 345.443 3.209 50 5 EGBAHN COc1cc(CNCCc2cccc(F)c2)c([N+](=O)[O-])cc1OC ZINC000019643054 212052601 /nfs/dbraw/zinc/05/26/01/212052601.db2.gz JIHGHDKHZDUXQH-UHFFFAOYSA-N 0 3 334.347 3.083 50 5 EGBAHN COc1ccc(CCN(C)Cc2cccc([N+](=O)[O-])c2)cc1OC ZINC000019606762 212051318 /nfs/dbraw/zinc/05/13/18/212051318.db2.gz GKIVJUXVGMWLDN-UHFFFAOYSA-N 0 3 330.384 3.287 50 5 EGBAHN CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000002030911 452682975 /nfs/dbraw/zinc/68/29/75/452682975.db2.gz NSHMVLOWOAQFTP-UHFFFAOYSA-N 0 3 334.416 3.292 50 5 in-vitro EGBAHN O=[N+]([O-])c1ccc(CN2CCN(CCCc3ccccc3)CC2)cc1 ZINC000002734776 452718162 /nfs/dbraw/zinc/71/81/62/452718162.db2.gz RAKOBFULBHOLNO-UHFFFAOYSA-N 0 3 339.439 3.345 50 5 EGBAHN CN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1 ZINC000021981698 212267177 /nfs/dbraw/zinc/26/71/77/212267177.db2.gz BDCVRCLAXLOSLH-UHFFFAOYSA-N 0 3 345.355 3.056 50 5 in-vitro EGBAHN O=[N+]([O-])c1ccc(N2CCN([C@@H]3CCc4ccccc4C3)CC2)cc1 ZINC000006667586 452967454 /nfs/dbraw/zinc/96/74/54/452967454.db2.gz VUHXDOHDTMKVQC-HXUWFJFHSA-N 0 3 337.423 3.274 50 5 EGBAHN C[C@@H](Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000004562387 452808124 /nfs/dbraw/zinc/80/81/24/452808124.db2.gz JQUVGLLRFOSZIX-CQSZACIVSA-N 0 3 326.400 3.178 50 5 aggregator EGBAHN