smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(c2ccc(C)o2)c2ccc(C)o2)c(O)c([N+](=O)[O-])c1 ZINC000019733014 202017481 /nfs/dbraw/zinc/01/74/81/202017481.db2.gz MUGSZWVLVMWCTO-UHFFFAOYSA-N 0 1 343.335 4.292 50 5 EIBAMN CC[C@@H]1C=C(c2ccc([N+](=O)[O-])cc2)O[C@@H](N2CCCCC2)[C@H]1C ZINC000239415413 201152781 /nfs/dbraw/zinc/15/27/81/201152781.db2.gz UKBFXKYZXNIXTF-QMTMVMCOSA-N 0 1 330.428 4.440 50 5 EIBAMN C[C@@H](NCc1ccccc1[N+](=O)[O-])c1cccc(N2CCCC2)c1 ZINC000181882993 564033732 /nfs/dbraw/zinc/03/37/32/564033732.db2.gz LRVBYOUAKYJLKW-OAHLLOKOSA-N 0 1 325.412 4.046 50 5 EIBAMN O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(Cl)c2ccccc2c1O ZINC000002163975 564120145 /nfs/dbraw/zinc/12/01/45/564120145.db2.gz AFDDVFAAUCWOBI-UHFFFAOYSA-N 0 1 342.738 4.359 50 5 EIBAMN Cc1nn(C(C)(C)C)cc1[C@H](C)N[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000155803401 206034440 /nfs/dbraw/zinc/03/44/40/206034440.db2.gz CJFJTUMONCFEMU-STQMWFEESA-N 0 1 330.432 4.267 50 5 EIBAMN C[C@H](c1nc2ccccc2s1)N(C)CCc1ccc([N+](=O)[O-])cc1 ZINC000051877803 564050987 /nfs/dbraw/zinc/05/09/87/564050987.db2.gz ZHKRTTQCLYHAPK-CYBMUJFWSA-N 0 1 341.436 4.440 50 5 EIBAMN C[C@@H](Sc1nc(-c2ccccc2)n[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000010030072 564111009 /nfs/dbraw/zinc/11/10/09/564111009.db2.gz UAOHNBRPLQLPHN-LLVKDONJSA-N 0 1 326.381 4.233 50 5 EIBAMN O=[N+]([O-])c1ccc(CN2CCCn3cccc3[C@H]2c2ccccc2)cc1 ZINC000036347915 202321088 /nfs/dbraw/zinc/32/10/88/202321088.db2.gz OOWKUSLQDRTJPX-OAQYLSRUSA-N 0 1 347.418 4.392 50 5 EIBAMN O=[N+]([O-])c1ccc2nc(Nc3nc4ccc(Cl)cc4[nH]3)sc2c1 ZINC000001016252 201496884 /nfs/dbraw/zinc/49/68/84/201496884.db2.gz ZJAOUBNEWQWCDJ-UHFFFAOYSA-N 0 1 345.771 4.478 50 5 EIBAMN COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=N)ccc1-2 ZINC000004099018 563494347 /nfs/dbraw/zinc/49/43/47/563494347.db2.gz FCGVBHISQBBIQF-UHFFFAOYSA-N 0 1 344.370 4.053 50 5 in-vitro EIBAMN O=[N+]([O-])c1ccc(CN2CCC3(C=Cc4ccccc43)CC2)s1 ZINC000000217228 1026708164 /nfs/dbraw/zinc/70/81/64/1026708164.db2.gz JGQPMIGQAMUAHQ-UHFFFAOYSA-N 0 1 326.421 4.217 50 5 EIBAMN COc1ccc(NC(=N)SCc2cccc([N+](=O)[O-])c2C)cc1 ZINC000084041626 1041011569 /nfs/dbraw/zinc/01/15/69/1041011569.db2.gz ILCZAHZWMHJSEC-UHFFFAOYSA-N 0 1 331.397 4.192 50 5 EIBAMN Cc1nn(C(C)(C)C)cc1[C@@H](C)N[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000155803531 206035562 /nfs/dbraw/zinc/03/55/62/206035562.db2.gz CJFJTUMONCFEMU-CHWSQXEVSA-N 0 1 330.432 4.267 50 5 EIBAMN Cc1nn(C(C)(C)C)cc1[C@H](C)N[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000155803637 206035838 /nfs/dbraw/zinc/03/58/38/206035838.db2.gz CJFJTUMONCFEMU-OLZOCXBDSA-N 0 1 330.432 4.267 50 5 EIBAMN Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1cccc(Cl)c1 ZINC000004678670 563963845 /nfs/dbraw/zinc/96/38/45/563963845.db2.gz YFNLMQUNDOBMMX-UHFFFAOYSA-N 0 1 342.786 4.261 50 5 EIBAMN C[C@H](Sc1nc(-c2ccccc2)n[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000010030070 564111001 /nfs/dbraw/zinc/11/10/01/564111001.db2.gz UAOHNBRPLQLPHN-NSHDSACASA-N 0 1 326.381 4.233 50 5 EIBAMN C[C@@H](c1nc2ccccc2s1)N(C)CCc1ccc([N+](=O)[O-])cc1 ZINC000051877802 214107245 /nfs/dbraw/zinc/10/72/45/214107245.db2.gz ZHKRTTQCLYHAPK-ZDUSSCGKSA-N 0 1 341.436 4.440 50 5 EIBAMN O=[N+]([O-])c1ccccc1CNC1(c2ccc(Cl)cc2)CCOCC1 ZINC000069740776 564171888 /nfs/dbraw/zinc/17/18/88/564171888.db2.gz OQKUEIXHPSUWCM-UHFFFAOYSA-N 0 1 346.814 4.044 50 5 EIBAMN CC(C)c1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000055543603 535371392 /nfs/dbraw/zinc/37/13/92/535371392.db2.gz SZNRJWVAQNMXMR-UHFFFAOYSA-N 0 1 339.439 4.040 50 5 EIBAMN CCC[C@@H]1CCCN(Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)CC1 ZINC000060903886 563984265 /nfs/dbraw/zinc/98/42/65/563984265.db2.gz JPNUEHXKMJGAGB-CQSZACIVSA-N 0 1 344.415 4.047 50 5 EIBAMN COc1cc(/C=C/c2nc3ccccc3s2)cc([N+](=O)[O-])c1O ZINC000034889415 564057206 /nfs/dbraw/zinc/05/72/06/564057206.db2.gz ZYHIOKRKLLAIMZ-VOTSOKGWSA-N 0 1 328.349 4.089 50 5 EIBAMN Cc1cc(CN2CCC[C@@H]2CC(=O)c2ccccc2)ccc1[N+](=O)[O-] ZINC000096011453 564144695 /nfs/dbraw/zinc/14/46/95/564144695.db2.gz QKXOUNVALISEQQ-GOSISDBHSA-N 0 1 338.407 4.141 50 5 EIBAMN CCC[C@H]1CCCN(Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)CC1 ZINC000084740787 564070011 /nfs/dbraw/zinc/07/00/11/564070011.db2.gz JPNUEHXKMJGAGB-AWEZNQCLSA-N 0 1 344.415 4.047 50 5 EIBAMN O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1cc(Cl)ccc1Cl ZINC000004775575 210275812 /nfs/dbraw/zinc/27/58/12/210275812.db2.gz DSPDLMJFMYWRGQ-UHFFFAOYSA-N 0 1 342.138 4.251 50 5 EIBAMN COc1cc(/C=C/c2nc3cc(Cl)ccc3o2)cc([N+](=O)[O-])c1O ZINC000035601135 213041217 /nfs/dbraw/zinc/04/12/17/213041217.db2.gz SCFGXLIYQQBMHW-GORDUTHDSA-N 0 1 346.726 4.274 50 5 EIBAMN C[C@H](NCc1ccccc1[N+](=O)[O-])c1cccc(N2CCCC2)c1 ZINC000181882974 564033730 /nfs/dbraw/zinc/03/37/30/564033730.db2.gz LRVBYOUAKYJLKW-HNNXBMFYSA-N 0 1 325.412 4.046 50 5 EIBAMN CCc1ccc(CNc2ncc(-c3cccc([N+](=O)[O-])c3)n2C)cc1 ZINC000004678603 210244308 /nfs/dbraw/zinc/24/43/08/210244308.db2.gz NQTFZTYUYQMUQL-UHFFFAOYSA-N 0 1 336.395 4.170 50 5 EIBAMN COc1ccc([N+](=O)[O-])cc1Nc1c2c(nc3ccccc31)CCC2 ZINC000004923592 210325747 /nfs/dbraw/zinc/32/57/47/210325747.db2.gz VJEFNXYXOBIGJW-UHFFFAOYSA-N 0 1 335.363 4.384 50 5 EIBAMN CCOc1ccc([C@H]2CCC[N@H+]2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000012800435 564135600 /nfs/dbraw/zinc/13/56/00/564135600.db2.gz VHXCFHNMQRYDJW-LJQANCHMSA-N 0 1 326.396 4.331 50 5 EIBAMN CCOc1ccc([C@H]2CCCN2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000012800435 564135601 /nfs/dbraw/zinc/13/56/01/564135601.db2.gz VHXCFHNMQRYDJW-LJQANCHMSA-N 0 1 326.396 4.331 50 5 EIBAMN O=[N+]([O-])c1ccc(-c2cc(C=Cc3ccccc3)n[nH]2)c([N+](=O)[O-])c1 ZINC000230213992 564155126 /nfs/dbraw/zinc/15/51/26/564155126.db2.gz YYDCMIQAERVJCK-SREVYHEPSA-N 0 1 336.307 4.064 50 5 EIBAMN COc1cccc(-c2csc(Nc3ccccc3[N+](=O)[O-])n2)c1 ZINC000005570239 564005540 /nfs/dbraw/zinc/00/55/40/564005540.db2.gz KDCQGGWXJQXYKU-UHFFFAOYSA-N 0 1 327.365 4.471 50 5 EIBAMN O=[N+]([O-])c1ccc(-c2cc(C=Cc3ccccc3)n[nH]2)c([N+](=O)[O-])c1 ZINC000005323434 564005930 /nfs/dbraw/zinc/00/59/30/564005930.db2.gz YYDCMIQAERVJCK-VOTSOKGWSA-N 0 1 336.307 4.064 50 5 EIBAMN COc1cc(/C=C(/Cl)c2nc3ccccc3o2)cc([N+](=O)[O-])c1O ZINC000097998095 219067596 /nfs/dbraw/zinc/06/75/96/219067596.db2.gz UEVISNWNIZHAFS-UXBLZVDNSA-N 0 1 346.726 4.187 50 5 EIBAMN O=[N+]([O-])c1ccc(Nc2cc(Cl)c(O)c(Cl)c2)c([N+](=O)[O-])c1 ZINC000004566406 210221904 /nfs/dbraw/zinc/22/19/04/210221904.db2.gz MPDFALLETDBALE-UHFFFAOYSA-N 0 1 344.110 4.259 50 5 EIBAMN CC1(C)Cc2[nH]c(=NSc3ccccc3[N+](=O)[O-])sc2C(=O)C1 ZINC000002584063 564056204 /nfs/dbraw/zinc/05/62/04/564056204.db2.gz BEMNXJGOMKRPJZ-UHFFFAOYSA-N 0 1 349.437 4.326 50 5 EIBAMN CC[C@@H]1C=C(c2ccc([N+](=O)[O-])cc2)O[C@H](N2CCCCC2)[C@H]1C ZINC000239415412 564106840 /nfs/dbraw/zinc/10/68/40/564106840.db2.gz UKBFXKYZXNIXTF-KHYOSLBOSA-N 0 1 330.428 4.440 50 5 EIBAMN C[C@H]([NH2+]Cc1cc([O-])ccc1[N+](=O)[O-])c1ccc(-c2ccncc2)cc1 ZINC000089904938 564115046 /nfs/dbraw/zinc/11/50/46/564115046.db2.gz UEWWXIHMGLQSOE-AWEZNQCLSA-N 0 1 349.390 4.213 50 5 EIBAMN Cn1c(-c2cccc(Cl)c2)cnc1NCc1cccc([N+](=O)[O-])c1 ZINC000004678319 210244007 /nfs/dbraw/zinc/24/40/07/210244007.db2.gz IITDBSXUMSKCEL-UHFFFAOYSA-N 0 1 342.786 4.261 50 5 EIBAMN Cc1nn(C(C)(C)C)cc1[C@@H](C)N[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000155803285 564141587 /nfs/dbraw/zinc/14/15/87/564141587.db2.gz CJFJTUMONCFEMU-QWHCGFSZSA-N 0 1 330.432 4.267 50 5 EIBAMN CCCCCCOC(=O)c1ccc(Nc2[nH]nc(C)c2[N+](=O)[O-])cc1 ZINC000006077865 564073528 /nfs/dbraw/zinc/07/35/28/564073528.db2.gz VJGDVCUSUGVPCX-UHFFFAOYSA-N 0 1 346.387 4.107 50 5 EIBAMN O=[N+]([O-])c1ccc(Sc2nc(-c3ccccc3)n[nH]2)c2ccncc21 ZINC000012764413 564067946 /nfs/dbraw/zinc/06/79/46/564067946.db2.gz YOXPSQLFXJEYCH-UHFFFAOYSA-N 0 1 349.375 4.079 50 5 EIBAMN O=[N+]([O-])c1ccc(O)cc1CSC1=Nc2ccccc2CS1 ZINC000253424556 564131091 /nfs/dbraw/zinc/13/10/91/564131091.db2.gz HWRPODBKEARSJV-UHFFFAOYSA-N 0 1 332.406 4.468 50 5 EIBAMN CCOc1ccc([C@@H]2CCC[N@H+]2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000012800431 564135607 /nfs/dbraw/zinc/13/56/07/564135607.db2.gz VHXCFHNMQRYDJW-IBGZPJMESA-N 0 1 326.396 4.331 50 5 EIBAMN CCOc1ccc([C@@H]2CCCN2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000012800431 564135608 /nfs/dbraw/zinc/13/56/08/564135608.db2.gz VHXCFHNMQRYDJW-IBGZPJMESA-N 0 1 326.396 4.331 50 5 EIBAMN c1ccn2c(c1)nnc2CNCc1c2ccccc2cc2ccccc21 ZINC000039976558 213247997 /nfs/dbraw/zinc/24/79/97/213247997.db2.gz AAWWJDTYLIIKFC-UHFFFAOYSA-N 0 1 338.414 4.326 50 5 EIBAMN Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1ccccc1Cl ZINC000004678573 210244042 /nfs/dbraw/zinc/24/40/42/210244042.db2.gz HNBCNDZDWFJTEA-UHFFFAOYSA-N 0 1 342.786 4.261 50 5 EIBAMN COc1ccc(Cn2c(=O)c3cc4ccccc4cc3[nH]c2=S)cc1 ZINC000000425069 563998510 /nfs/dbraw/zinc/99/85/10/563998510.db2.gz VKAYBLIGGVBUJM-UHFFFAOYSA-N 0 1 348.427 4.269 50 5 EIBAMN C[C@@H]([NH2+]Cc1cc([O-])ccc1[N+](=O)[O-])c1ccc(-c2ccncc2)cc1 ZINC000089904939 564115039 /nfs/dbraw/zinc/11/50/39/564115039.db2.gz UEWWXIHMGLQSOE-CQSZACIVSA-N 0 1 349.390 4.213 50 5 EIBAMN CC[C@@H]1C=C(c2ccc([N+](=O)[O-])cc2)O[C@@H](N2CCCCC2)[C@@H]1C ZINC000055178339 214284384 /nfs/dbraw/zinc/28/43/84/214284384.db2.gz UKBFXKYZXNIXTF-SPYBWZPUSA-N 0 1 330.428 4.440 50 5 EIBAMN CC[C@@H]1C=C(c2ccc([N+](=O)[O-])cc2)O[C@H](N2CCCCC2)[C@@H]1C ZINC000055178336 214284517 /nfs/dbraw/zinc/28/45/17/214284517.db2.gz UKBFXKYZXNIXTF-CLCXKQKWSA-N 0 1 330.428 4.440 50 5 EIBAMN O=[N+]([O-])c1ccc(CCN2CCn3cccc3[C@@H]2c2ccccc2)cc1 ZINC000059402857 214619779 /nfs/dbraw/zinc/61/97/79/214619779.db2.gz CUIWBHOQXDZJJM-NRFANRHFSA-N 0 1 347.418 4.044 50 5 EIBAMN O=[N+]([O-])c1ccc(CCN2CCn3cccc3[C@H]2c2ccccc2)cc1 ZINC000059402855 564161194 /nfs/dbraw/zinc/16/11/94/564161194.db2.gz CUIWBHOQXDZJJM-OAQYLSRUSA-N 0 1 347.418 4.044 50 5 EIBAMN Cc1ccc2nc(Nc3nc4ccc([N+](=O)[O-])cc4s3)[nH]c2c1 ZINC000001016251 564054070 /nfs/dbraw/zinc/05/40/70/564054070.db2.gz CUAJEILYTHPOKC-UHFFFAOYSA-N 0 1 325.353 4.133 50 5 EIBAMN Cn1c(-c2ccc(Cl)cc2)cnc1NCc1cccc([N+](=O)[O-])c1 ZINC000004678449 210245274 /nfs/dbraw/zinc/24/52/74/210245274.db2.gz VWFBFDVTCTZVLF-UHFFFAOYSA-N 0 1 342.786 4.261 50 5 EIBAMN O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc2ccccc2cc1O ZINC000004010181 210099683 /nfs/dbraw/zinc/09/96/83/210099683.db2.gz GQGQEKFIEKXCKS-UHFFFAOYSA-N 0 1 342.738 4.359 50 5 EIBAMN O=[N+]([O-])c1ccc(CN2CCCn3cccc3[C@@H]2c2ccccc2)cc1 ZINC000036347916 213086660 /nfs/dbraw/zinc/08/66/60/213086660.db2.gz OOWKUSLQDRTJPX-NRFANRHFSA-N 0 1 347.418 4.392 50 5 EIBAMN c1nc2c(ncnc2NCc2cccc3ccc4ccccc4c32)[nH]1 ZINC000000385655 563302529 /nfs/dbraw/zinc/30/25/29/563302529.db2.gz HDFPKCIYBCSDFF-UHFFFAOYSA-N 0 1 325.375 4.271 50 5 EIBAMN Cc1ccc(-c2cnc(NCc3cccc([N+](=O)[O-])c3)n2C)cc1C ZINC000004678759 210245377 /nfs/dbraw/zinc/24/53/77/210245377.db2.gz ZARKAMRUPNIUOQ-UHFFFAOYSA-N 0 1 336.395 4.224 50 5 EIBAMN O=[N+]([O-])c1ccccc1-c1ccc(CN2CCc3ccccc3C2)o1 ZINC000023280508 212366816 /nfs/dbraw/zinc/36/68/16/212366816.db2.gz FCUPAQJSHGQWNM-UHFFFAOYSA-N 0 1 334.375 4.413 50 5 EIBAMN Cc1cc(CN2CCC[C@H]2CC(=O)c2ccccc2)ccc1[N+](=O)[O-] ZINC000096011454 564144690 /nfs/dbraw/zinc/14/46/90/564144690.db2.gz QKXOUNVALISEQQ-SFHVURJKSA-N 0 1 338.407 4.141 50 5 EIBAMN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1cc(F)cc2cccnc21 ZINC000040086043 213259369 /nfs/dbraw/zinc/25/93/69/213259369.db2.gz GNGWFIQXJXLCNL-ZDUSSCGKSA-N 0 1 339.370 4.475 50 5 EIBAMN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1cc(F)cc2cccnc21 ZINC000040086044 213258786 /nfs/dbraw/zinc/25/87/86/213258786.db2.gz GNGWFIQXJXLCNL-CYBMUJFWSA-N 0 1 339.370 4.475 50 5 EIBAMN COc1cc(/C=C/c2ccc3cc(C)ccc3n2)cc([N+](=O)[O-])c1O ZINC000012528328 211399883 /nfs/dbraw/zinc/39/98/83/211399883.db2.gz CFQVKGPTCAZRKA-GQCTYLIASA-N 0 1 336.347 4.336 50 5 EIBAMN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc2ccccc2c1O ZINC000004774863 210274929 /nfs/dbraw/zinc/27/49/29/210274929.db2.gz DACDOWVXWKIAAT-UHFFFAOYSA-N 0 1 342.738 4.359 50 5 EIBAMN