smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)N1CCC(N2CC=CC2)CC1 ZINC000160579464 455476551 /nfs/dbraw/zinc/47/65/51/455476551.db2.gz IUQHMGGTXIGJBN-UHFFFAOYSA-N 0 3 344.415 3.080 40 5 EGBBHN CCN(CC)CCCn1c2ccc(C)cc2[nH]c2cc(=O)c(=O)cc1-2 ZINC000031962389 202216334 /nfs/dbraw/zinc/21/63/34/202216334.db2.gz YVJOPIBQRYUAFO-UHFFFAOYSA-N 0 3 339.439 3.247 40 5 EGBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OC ZINC000006870250 257865573 /nfs/dbraw/zinc/86/55/73/257865573.db2.gz BHNMLGMPXDHJHQ-UHFFFAOYSA-N 0 3 345.399 3.204 40 5 EGBBHN Cc1nn(C)c(NC[C@H]2CCCN(C)[C@@H]2c2cccs2)c1[N+](=O)[O-] ZINC000078338379 202390138 /nfs/dbraw/zinc/39/01/38/202390138.db2.gz MUWUIWXFWSOZRB-DOMZBBRYSA-N 0 3 349.460 3.193 40 5 EGBBHN O=[N+]([O-])c1ccc(-c2nnc(SCCN3CCCCC3)o2)cc1 ZINC000004952374 452827546 /nfs/dbraw/zinc/82/75/46/452827546.db2.gz GAHMYXPCBJMICZ-UHFFFAOYSA-N 0 3 334.401 3.223 40 5 EGBBHN N=C(Nc1ccc([N+](=O)[O-])cn1)N1CCC(Cc2ccccc2)CC1 ZINC000225237909 456075145 /nfs/dbraw/zinc/07/51/45/456075145.db2.gz ZALIVWQQLUQEQT-UHFFFAOYSA-N 0 3 339.399 3.291 40 5 EGBBHN Cc1c([C@H](C)N[C@H]2CCN(C(=O)C3CCCC3)C2)cccc1[N+](=O)[O-] ZINC000096479365 218855845 /nfs/dbraw/zinc/85/58/45/218855845.db2.gz BWOYKEZQYGECHB-HOCLYGCPSA-N 0 3 345.443 3.345 40 5 EGBBHN Cc1c([C@H](C)N[C@@H]2CCN(C(=O)C3CCCC3)C2)cccc1[N+](=O)[O-] ZINC000096479361 454364218 /nfs/dbraw/zinc/36/42/18/454364218.db2.gz BWOYKEZQYGECHB-GOEBONIOSA-N 0 3 345.443 3.345 40 5 EGBBHN CC(=O)C(C(C)=O)[C@@H](c1ccccc1)C(Cc1ccccc1)[N+](=O)[O-] ZINC000101403526 219125703 /nfs/dbraw/zinc/12/57/03/219125703.db2.gz IXJSAWCSDWQGLA-QUCCMNQESA-N 0 3 339.391 3.452 40 5 EGBBHN COc1ccc2sc3cccc(NCCN(C)C)c3c(=O)c2c1 ZINC000005487737 452878914 /nfs/dbraw/zinc/87/89/14/452878914.db2.gz LXACNBOGQYSBSG-UHFFFAOYSA-N 0 3 328.437 3.397 40 5 EGBBHN COc1cccc([C@@H](O)CN[C@H](C)c2cccc([N+](=O)[O-])c2C)c1 ZINC000095422273 454208017 /nfs/dbraw/zinc/20/80/17/454208017.db2.gz GIVJNYQWINWXJA-ACJLOTCBSA-N 0 3 330.384 3.296 40 5 EGBBHN Cc1c([C@@H](C)N[C@H]2CCN(C(=O)C3CCCC3)C2)cccc1[N+](=O)[O-] ZINC000096479363 454363964 /nfs/dbraw/zinc/36/39/64/454363964.db2.gz BWOYKEZQYGECHB-ZBFHGGJFSA-N 0 3 345.443 3.345 40 5 EGBBHN Cc1ccc(CN(CCN(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)o1 ZINC000040157215 213275552 /nfs/dbraw/zinc/27/55/52/213275552.db2.gz PJQPCZROIVGLIF-UHFFFAOYSA-N 0 3 346.387 3.092 40 5 EGBBHN CN(C)CCNc1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12 ZINC000004705572 273796857 /nfs/dbraw/zinc/79/68/57/273796857.db2.gz PEWQOANBYFRFKW-UHFFFAOYSA-N 0 3 343.408 3.296 40 5 EGBBHN CC(=O)C(C(C)=O)[C@@H](c1ccccc1)C(Cc1ccccc1)[N+](=O)[O-] ZINC000101403532 219125687 /nfs/dbraw/zinc/12/56/87/219125687.db2.gz IXJSAWCSDWQGLA-ICSRJNTNSA-N 0 3 339.391 3.452 40 5 EGBBHN Cc1cc(O)c(NCCN(C)C)c2c(=O)c3ccccc3sc12 ZINC000005390094 452867711 /nfs/dbraw/zinc/86/77/11/452867711.db2.gz WNUNSSRKZIAHLV-UHFFFAOYSA-N 0 3 328.437 3.402 40 5 EGBBHN COc1cc(NC(=O)CN(C)C2CCCCC2)c(C)cc1[N+](=O)[O-] ZINC000006638062 452962699 /nfs/dbraw/zinc/96/26/99/452962699.db2.gz XMFHMXBOPJOEEJ-UHFFFAOYSA-N 0 3 335.404 3.115 40 5 EGBBHN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1CCCN(Cc2ccccc2)C1 ZINC000038853842 213228470 /nfs/dbraw/zinc/22/84/70/213228470.db2.gz JPRXLQCMXSWMOO-INIZCTEOSA-N 0 3 339.395 3.446 40 5 EGBBHN O=C(Nc1cccc(CN2CCCC2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000040086930 213260517 /nfs/dbraw/zinc/26/05/17/213260517.db2.gz AGYDYZYRICWYEM-UHFFFAOYSA-N 0 3 325.368 3.443 40 5 EGBBHN O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000038853844 213228800 /nfs/dbraw/zinc/22/88/00/213228800.db2.gz JPRXLQCMXSWMOO-MRXNPFEDSA-N 0 3 339.395 3.446 40 5 EGBBHN C[S@@](=O)c1ccc(CN[C@H]2CCCc3ccc([N+](=O)[O-])cc32)cc1 ZINC000193015661 280179029 /nfs/dbraw/zinc/17/90/29/280179029.db2.gz CBBPGHDXBXFZDX-MHECFPHRSA-N 0 3 344.436 3.499 40 5 EGBBHN COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000008494677 453209084 /nfs/dbraw/zinc/20/90/84/453209084.db2.gz MDTKNQZXXWBSNR-UHFFFAOYSA-N 0 3 335.791 3.459 40 5 EGBBHN O=C([C@H]1CCCN(Cc2ccccc2[N+](=O)[O-])C1)N1CCCCCC1 ZINC000054992201 214263148 /nfs/dbraw/zinc/26/31/48/214263148.db2.gz NBSQRBPEUUUBIU-KRWDZBQOSA-N 0 3 345.443 3.209 40 5 EGBBHN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(CN2CCCC2)cc1 ZINC000010313870 211162932 /nfs/dbraw/zinc/16/29/32/211162932.db2.gz FUMDPNATAQSKNH-UHFFFAOYSA-N 0 3 325.368 3.443 40 5 EGBBHN COc1cccc([C@@H](O)CN[C@@H](C)c2cccc([N+](=O)[O-])c2C)c1 ZINC000095422274 454208229 /nfs/dbraw/zinc/20/82/29/454208229.db2.gz GIVJNYQWINWXJA-UGSOOPFHSA-N 0 3 330.384 3.296 40 5 EGBBHN O=[N+]([O-])c1ccc(OC2CCN(Cc3ccc(CO)cc3)CC2)cc1 ZINC000182816171 455170577 /nfs/dbraw/zinc/17/05/77/455170577.db2.gz JMSRMJWHMQIHIT-UHFFFAOYSA-N 0 3 342.395 3.131 40 5 EGBBHN COc1ccc(NCCN(C)C)c2c(=O)c3ccccc3sc12 ZINC000005390210 452867283 /nfs/dbraw/zinc/86/72/83/452867283.db2.gz PNIQQAUMVVWRQV-UHFFFAOYSA-N 0 3 328.437 3.397 40 5 EGBBHN C[S@](=O)c1ccc(CN[C@H]2CCCc3ccc([N+](=O)[O-])cc32)cc1 ZINC000193015674 280180253 /nfs/dbraw/zinc/18/02/53/280180253.db2.gz CBBPGHDXBXFZDX-UUOWRZLLSA-N 0 3 344.436 3.499 40 5 EGBBHN Cc1nn(C)c(NC[C@@H]2CCCN(C)[C@@H]2c2cccs2)c1[N+](=O)[O-] ZINC000078338378 202390092 /nfs/dbraw/zinc/39/00/92/202390092.db2.gz MUWUIWXFWSOZRB-WFASDCNBSA-N 0 3 349.460 3.193 40 5 EGBBHN COc1ccccc1CNCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000008496019 257862875 /nfs/dbraw/zinc/86/28/75/257862875.db2.gz JSYUPFKQTPTQIO-UHFFFAOYSA-N 0 3 335.791 3.459 40 5 EGBBHN Cc1ccc(NCCN(C)C)c2c(=O)c3cc(O)ccc3sc12 ZINC000005390397 274754055 /nfs/dbraw/zinc/75/40/55/274754055.db2.gz IJIQUDQBKAXAML-UHFFFAOYSA-N 0 3 328.437 3.402 40 5 EGBBHN CCN(CC)CCNc1ccc(CO)c2oc3ccccc3c(=O)c12 ZINC000005010727 452832570 /nfs/dbraw/zinc/83/25/70/452832570.db2.gz FKEBOYZZRAPIFN-UHFFFAOYSA-N 0 3 340.423 3.192 40 5 EGBBHN COc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000008474626 453207238 /nfs/dbraw/zinc/20/72/38/453207238.db2.gz XECZENDJTLVNFF-UHFFFAOYSA-N 0 3 335.791 3.459 40 5 EGBBHN CN(C)C[C@@H](NC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000024237689 453729084 /nfs/dbraw/zinc/72/90/84/453729084.db2.gz DTGKXABLKOBVTF-MRXNPFEDSA-N 0 3 328.372 3.019 40 5 EGBBHN N[C@@H](c1n[nH]c(Cc2ccc([N+](=O)[O-])cc2)n1)c1ccc(Cl)cc1 ZINC000095534008 454229887 /nfs/dbraw/zinc/22/98/87/454229887.db2.gz ZKKIEKDCUWRHPX-OAHLLOKOSA-N 0 3 343.774 3.005 40 5 EGBBHN N[C@@H](c1nnc(Cc2ccc([N+](=O)[O-])cc2)[nH]1)c1ccc(Cl)cc1 ZINC000095534008 454229890 /nfs/dbraw/zinc/22/98/90/454229890.db2.gz ZKKIEKDCUWRHPX-OAHLLOKOSA-N 0 3 343.774 3.005 40 5 EGBBHN O=[N+]([O-])c1ccn(C2CCN(CCSC3CCCCC3)CC2)n1 ZINC000225724002 242004047 /nfs/dbraw/zinc/00/40/47/242004047.db2.gz LRCJJZAVYKVBES-UHFFFAOYSA-N 0 3 338.477 3.494 40 5 EGBBHN N[C@H](c1n[nH]c(Cc2ccc([N+](=O)[O-])cc2)n1)c1ccc(Cl)cc1 ZINC000095534009 454229843 /nfs/dbraw/zinc/22/98/43/454229843.db2.gz ZKKIEKDCUWRHPX-HNNXBMFYSA-N 0 3 343.774 3.005 40 5 EGBBHN N[C@H](c1nnc(Cc2ccc([N+](=O)[O-])cc2)[nH]1)c1ccc(Cl)cc1 ZINC000095534009 454229846 /nfs/dbraw/zinc/22/98/46/454229846.db2.gz ZKKIEKDCUWRHPX-HNNXBMFYSA-N 0 3 343.774 3.005 40 5 EGBBHN CC(=O)C(C(C)=O)[C@H](c1ccccc1)C(Cc1ccccc1)[N+](=O)[O-] ZINC000101403528 219126053 /nfs/dbraw/zinc/12/60/53/219126053.db2.gz IXJSAWCSDWQGLA-UYAOXDASSA-N 0 3 339.391 3.452 40 5 EGBBHN CCOc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000006870531 453000062 /nfs/dbraw/zinc/00/00/62/453000062.db2.gz CSNBOTVXZUVLHN-UHFFFAOYSA-N 0 3 345.399 3.204 40 5 EGBBHN O=[N+]([O-])c1ccc(OC2CCN(CCc3ccccn3)CC2)cc1 ZINC000174249159 231159547 /nfs/dbraw/zinc/15/95/47/231159547.db2.gz GLJJDRPJRAFLHV-UHFFFAOYSA-N 0 3 327.384 3.076 40 5 EGBBHN Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN(Cc1ccco1)C1CC1 ZINC000058138019 454164892 /nfs/dbraw/zinc/16/48/92/454164892.db2.gz ZQJLBFJYFDCJPP-UHFFFAOYSA-N 0 3 343.383 3.489 40 5 EGBBHN C[S@@](=O)c1ccc(CN[C@@H]2CCCc3ccc([N+](=O)[O-])cc32)cc1 ZINC000193015626 455734804 /nfs/dbraw/zinc/73/48/04/455734804.db2.gz CBBPGHDXBXFZDX-HOYKHHGWSA-N 0 3 344.436 3.499 40 5 EGBBHN Cc1c(NC(=O)CCN(Cc2ccco2)C2CC2)cccc1[N+](=O)[O-] ZINC000058171172 454168060 /nfs/dbraw/zinc/16/80/60/454168060.db2.gz FHAXICYTWCPMBK-UHFFFAOYSA-N 0 3 343.383 3.489 40 5 EGBBHN C[S@](=O)c1ccc(CN[C@@H]2CCCc3ccc([N+](=O)[O-])cc32)cc1 ZINC000193015643 455734620 /nfs/dbraw/zinc/73/46/20/455734620.db2.gz CBBPGHDXBXFZDX-KOSHJBKYSA-N 0 3 344.436 3.499 40 5 EGBBHN COc1cccc([C@H](O)CN[C@@H](C)c2cccc([N+](=O)[O-])c2C)c1 ZINC000095422276 454208202 /nfs/dbraw/zinc/20/82/02/454208202.db2.gz GIVJNYQWINWXJA-SCLBCKFNSA-N 0 3 330.384 3.296 40 5 EGBBHN O=C([C@@H]1CCCN(Cc2ccccc2[N+](=O)[O-])C1)N1CCCCCC1 ZINC000054992204 214263611 /nfs/dbraw/zinc/26/36/11/214263611.db2.gz NBSQRBPEUUUBIU-QGZVFWFLSA-N 0 3 345.443 3.209 40 5 EGBBHN CCN(CCC(=O)Nc1ccc([N+](=O)[O-])cc1C)Cc1ccco1 ZINC000058140303 454165029 /nfs/dbraw/zinc/16/50/29/454165029.db2.gz HADYGIVSHDFUKF-UHFFFAOYSA-N 0 3 331.372 3.347 40 5 EGBBHN Cc1c([C@@H](C)N[C@@H]2CCN(C(=O)C3CCCC3)C2)cccc1[N+](=O)[O-] ZINC000096479359 454363771 /nfs/dbraw/zinc/36/37/71/454363771.db2.gz BWOYKEZQYGECHB-GDBMZVCRSA-N 0 3 345.443 3.345 40 5 EGBBHN CC(=O)C(C(C)=O)[C@H](c1ccccc1)C(Cc1ccccc1)[N+](=O)[O-] ZINC000101403534 219126229 /nfs/dbraw/zinc/12/62/29/219126229.db2.gz IXJSAWCSDWQGLA-AZUAARDMSA-N 0 3 339.391 3.452 40 5 EGBBHN CN(C)CCCNc1ccc(O)c2sc3ccccc3c(=O)c12 ZINC000005390213 210455427 /nfs/dbraw/zinc/45/54/27/210455427.db2.gz CHCPACVNUIFLTR-UHFFFAOYSA-N 0 3 328.437 3.484 40 5 EGBBHN CCOc1c(CNCCNc2ccc([N+](=O)[O-])cc2)cccc1OC ZINC000006870204 452999616 /nfs/dbraw/zinc/99/96/16/452999616.db2.gz CEUYWKATRIINDM-UHFFFAOYSA-N 0 3 345.399 3.204 40 5 EGBBHN Cc1nn(C)c(NC[C@H]2CCCN(C)[C@H]2c2cccs2)c1[N+](=O)[O-] ZINC000110627422 454849282 /nfs/dbraw/zinc/84/92/82/454849282.db2.gz MUWUIWXFWSOZRB-IUODEOHRSA-N 0 3 349.460 3.193 40 5 EGBBHN Cc1nn(C)c(NC[C@@H]2CCCN(C)[C@H]2c2cccs2)c1[N+](=O)[O-] ZINC000110627426 454849622 /nfs/dbraw/zinc/84/96/22/454849622.db2.gz MUWUIWXFWSOZRB-SWLSCSKDSA-N 0 3 349.460 3.193 40 5 EGBBHN O=[N+]([O-])c1ccc(CCN(Cc2cccnc2)C[C@@H]2CCCO2)cc1 ZINC000079350277 217212335 /nfs/dbraw/zinc/21/23/35/217212335.db2.gz BTCPUFZZPYXPKN-IBGZPJMESA-N 0 3 341.411 3.214 40 5 EGBBHN COc1cccc([C@H](O)CN[C@H](C)c2cccc([N+](=O)[O-])c2C)c1 ZINC000095422275 454208149 /nfs/dbraw/zinc/20/81/49/454208149.db2.gz GIVJNYQWINWXJA-FZKQIMNGSA-N 0 3 330.384 3.296 40 5 EGBBHN CN(C)C[C@H](NC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000024237695 282132501 /nfs/dbraw/zinc/13/25/01/282132501.db2.gz DTGKXABLKOBVTF-INIZCTEOSA-N 0 3 328.372 3.019 40 5 EGBBHN O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(Cc2ccccc2)CC1 ZINC000039745740 213241893 /nfs/dbraw/zinc/24/18/93/213241893.db2.gz VSUOFYKXFOVXTL-UHFFFAOYSA-N 0 3 339.395 3.446 40 5 EGBBHN CN(C)CCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12 ZINC000005541369 452882766 /nfs/dbraw/zinc/88/27/66/452882766.db2.gz JTASMCJGKOJUIT-UHFFFAOYSA-N 0 3 327.815 3.333 40 5 EGBBHN O=C(Cn1ccc(=NCc2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000005683498 452893915 /nfs/dbraw/zinc/89/39/15/452893915.db2.gz XFRURHSBNPUYEW-UHFFFAOYSA-N 0 3 347.374 3.380 40 5 EGBBHN O=[N+]([O-])c1ccc(CCN(Cc2cccnc2)C[C@H]2CCCO2)cc1 ZINC000079350285 275035097 /nfs/dbraw/zinc/03/50/97/275035097.db2.gz BTCPUFZZPYXPKN-LJQANCHMSA-N 0 3 341.411 3.214 40 5 EGBBHN O=[N+]([O-])c1ccc(CCNCc2cnc(-c3ccccc3)nc2)cc1 ZINC000078552905 217074028 /nfs/dbraw/zinc/07/40/28/217074028.db2.gz HMUSXYZHPNFDHV-UHFFFAOYSA-N 0 3 334.379 3.384 40 5 EGBBHN