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(=O)c1ccc(Sc2ccccc2Cl)c([N+](=O)[O-])c1)C1CCCCC1 ZINC000003020641 568840226 /nfs/dbraw/zinc/84/02/26/568840226.db2.gz LPEPZQSXNQGDJI-UHFFFAOYSA-N 0 0 404.919 5.804 10 5 HKBERN O=C(CN1c2ccccc2Sc2ccc(Cl)cc21)Nc1ccccc1[N+](=O)[O-] ZINC000004043337 132270027 /nfs/dbraw/zinc/27/00/27/132270027.db2.gz XZNXYKQLSJFHPK-UHFFFAOYSA-N 0 0 411.870 5.490 10 5 HKBERN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)CO ZINC000004097253 560194491 /nfs/dbraw/zinc/19/44/91/560194491.db2.gz YKSARTKNUYWHKA-DOKBYWHISA-N 0 0 418.665 8.515 10 5 in-vitro HKBERN CCOC(=O)c1cc(-c2ccc(-c3ccc([N+](=O)[O-])s3)s2)nc2ccccc21 ZINC000004662009 558874445 /nfs/dbraw/zinc/87/44/45/558874445.db2.gz KTEZTFJCCAARSP-UHFFFAOYSA-N 0 0 410.476 5.777 10 5 HKBERN Cc1cc(C23CC4CC(CC(C4)C2)C3)ccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000004737277 559036691 /nfs/dbraw/zinc/03/66/91/559036691.db2.gz QHSFSIRARDYSCF-RUDMXATFSA-N 0 0 416.521 6.023 10 5 HKBERN O=[N+]([O-])c1ccc2c(c1)[C@H]1c3ccccc3C[C@H]1[C@@H](c1ccccc1C(F)(F)F)N2 ZINC000004845608 559169110 /nfs/dbraw/zinc/16/91/10/559169110.db2.gz SBALVROVXCEBIK-STZQEDGTSA-N 0 0 410.395 6.085 10 5 HKBERN O=[N+]([O-])c1ccc2c(c1)[C@H]1c3ccccc3C[C@@H]1[C@@H](c1ccccc1C(F)(F)F)N2 ZINC000004845609 559169107 /nfs/dbraw/zinc/16/91/07/559169107.db2.gz SBALVROVXCEBIK-VLCRHTCISA-N 0 0 410.395 6.085 10 5 HKBERN Cc1ccc(C(=O)Nc2ccc(OCc3ccc4c(c3)C[C@H](C)O4)cc2[N+](=O)[O-])cc1 ZINC000005362988 560571447 /nfs/dbraw/zinc/57/14/47/560571447.db2.gz KWBFKAKHQZOWSU-INIZCTEOSA-N 0 0 418.449 5.058 10 5 HKBERN Cc1ccc(C(=O)Nc2ccc(OCc3ccc4c(c3)C[C@@H](C)O4)cc2[N+](=O)[O-])cc1 ZINC000005362991 560571440 /nfs/dbraw/zinc/57/14/40/560571440.db2.gz KWBFKAKHQZOWSU-MRXNPFEDSA-N 0 0 418.449 5.058 10 5 HKBERN CC(C)(C)c1ccc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000005726735 557671142 /nfs/dbraw/zinc/67/11/42/557671142.db2.gz JITHWYMRALVUES-UHFFFAOYSA-N 0 0 402.450 5.376 10 5 HKBERN COc1ccc(N(C(=O)Nc2ccccc2[N+](=O)[O-])[C@@H](C)C2C(C)(C)C2(C)C)cc1 ZINC000005747075 557672550 /nfs/dbraw/zinc/67/25/50/557672550.db2.gz FKRMCOAIPGDQHJ-HNNXBMFYSA-N 0 0 411.502 5.713 10 5 HKBERN COc1ccc(N(C(=O)Nc2ccccc2[N+](=O)[O-])[C@H](C)C2C(C)(C)C2(C)C)cc1 ZINC000005748056 557672743 /nfs/dbraw/zinc/67/27/43/557672743.db2.gz FKRMCOAIPGDQHJ-OAHLLOKOSA-N 0 0 411.502 5.713 10 5 HKBERN COc1ccccc1N(C(=O)Nc1cccc([N+](=O)[O-])c1)[C@@H](C)C1C(C)(C)C1(C)C ZINC000006182913 557693283 /nfs/dbraw/zinc/69/32/83/557693283.db2.gz JOARCJFSSUJSDN-HNNXBMFYSA-N 0 0 411.502 5.713 10 5 HKBERN COc1ccccc1N(C(=O)Nc1cccc([N+](=O)[O-])c1)[C@H](C)C1C(C)(C)C1(C)C ZINC000006183481 569356985 /nfs/dbraw/zinc/35/69/85/569356985.db2.gz JOARCJFSSUJSDN-OAHLLOKOSA-N 0 0 411.502 5.713 10 5 HKBERN Cc1cc(-c2ccccc2NS(=O)(=O)c2ccccc2)nc2ccc3ccccc3c12 ZINC000006198954 557693752 /nfs/dbraw/zinc/69/37/52/557693752.db2.gz JXCTWCWJBWNDGC-UHFFFAOYSA-N 0 0 424.525 6.164 10 5 HKBERN c1ccc(CN(Cn2c3ccccc3c3nc4ccccc4nc32)c2ccccc2)cc1 ZINC000006399339 557701318 /nfs/dbraw/zinc/70/13/18/557701318.db2.gz BRKRIFHWNNBZDM-UHFFFAOYSA-N 0 0 414.512 6.402 10 5 HKBERN COc1cc(O)c2c(=O)c3cc4c(c(O)c3oc2c1CC=C(C)C)OC(C)(C)C=C4 ZINC000014613745 291294161 /nfs/dbraw/zinc/29/41/61/291294161.db2.gz OCYZJBDJUYIHMM-UHFFFAOYSA-N 0 0 408.450 5.059 10 5 biogenic,in-vitro HKBERN O=C(Nc1cc(C(F)(F)F)ccc1Oc1cccc(F)c1)c1ccc([N+](=O)[O-])cc1 ZINC000020437932 527105194 /nfs/dbraw/zinc/10/51/94/527105194.db2.gz HWECCSNHOORPFK-UHFFFAOYSA-N 0 0 420.318 5.797 10 5 HKBERN CN(C)[C@H]1C(c2ccccc2)=C(c2ccccc2)S[C@H](c2ccccc2)[C@@H]1[N+](=O)[O-] ZINC000020458252 568609562 /nfs/dbraw/zinc/60/95/62/568609562.db2.gz RGLABPZDKNDTTA-JBRSBNLGSA-N 0 0 416.546 5.619 10 5 HKBERN O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccco3)n2)cc1 ZINC000020479578 568612676 /nfs/dbraw/zinc/61/26/76/568612676.db2.gz OYLNZXVENCJTAP-QGZVFWFLSA-N 0 0 422.491 5.729 10 5 HKBERN O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccco3)n2)cc1 ZINC000020479580 527343211 /nfs/dbraw/zinc/34/32/11/527343211.db2.gz OYLNZXVENCJTAP-KRWDZBQOSA-N 0 0 422.491 5.729 10 5 HKBERN O=C(Nc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-])c1ccccc1 ZINC000020509167 568619788 /nfs/dbraw/zinc/61/97/88/568619788.db2.gz JYDLVEBSVUYUMF-UHFFFAOYSA-N 0 0 417.248 5.733 10 5 HKBERN COc1ccc(N(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](C)C2C(C)(C)C2(C)C)cc1 ZINC000032105435 569357830 /nfs/dbraw/zinc/35/78/30/569357830.db2.gz UNUFSBCJSKAEOS-HNNXBMFYSA-N 0 0 411.502 5.713 10 5 HKBERN COc1ccc(N(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](C)C2C(C)(C)C2(C)C)cc1 ZINC000032105437 569357827 /nfs/dbraw/zinc/35/78/27/569357827.db2.gz UNUFSBCJSKAEOS-OAHLLOKOSA-N 0 0 411.502 5.713 10 5 HKBERN CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000032790530 717120805 /nfs/dbraw/zinc/12/08/05/717120805.db2.gz MJLXQSQYKZWZCB-KQDXMQTPSA-O 0 0 424.646 5.893 10 5 in-vitro HKBERN CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000032790536 519916476 /nfs/dbraw/zinc/91/64/76/519916476.db2.gz MJLXQSQYKZWZCB-RAIRLWCUSA-O 0 0 424.646 5.893 10 5 endogenous,in-man HKBERN CC[N+]([O-])(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1 ZINC000033754145 717121708 /nfs/dbraw/zinc/12/17/08/717121708.db2.gz PGHWCZITRQNIPM-QPLCGJKRSA-N 0 0 421.968 6.575 10 5 HKBERN C[C@@H](c1ccccc1)N(c1cccc(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000036247660 569117091 /nfs/dbraw/zinc/11/70/91/569117091.db2.gz CTBCLOMLEQTTLB-HNNXBMFYSA-N 0 0 416.886 5.205 10 5 HKBERN C[C@H](c1ccccc1)N(c1cccc(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000036247661 569117150 /nfs/dbraw/zinc/11/71/50/569117150.db2.gz CTBCLOMLEQTTLB-OAHLLOKOSA-N 0 0 416.886 5.205 10 5 HKBERN CC(C)c1ccc([C@@H]2c3cccn3CCCN2Cc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000036348035 569144495 /nfs/dbraw/zinc/14/44/95/569144495.db2.gz TXHUQSJYQGPOLH-XMMPIXPASA-N 0 0 423.944 6.168 10 5 HKBERN CC(C)c1ccc([C@H]2c3cccn3CCCN2Cc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000036348036 569144462 /nfs/dbraw/zinc/14/44/62/569144462.db2.gz TXHUQSJYQGPOLH-DEOSSOPVSA-N 0 0 423.944 6.168 10 5 HKBERN CCCN(CCC)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1 ZINC000038334400 568987853 /nfs/dbraw/zinc/98/78/53/568987853.db2.gz MLHMEHOYQRTGQZ-UHFFFAOYSA-N 0 0 415.473 8.354 10 5 HKBERN CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000040164496 519916827 /nfs/dbraw/zinc/91/68/27/519916827.db2.gz MJLXQSQYKZWZCB-AKNKGCNLSA-O 0 0 424.646 5.893 10 5 endogenous,in-man HKBERN COc1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)ccc1OC1CCCC1 ZINC000048524449 569358383 /nfs/dbraw/zinc/35/83/83/569358383.db2.gz UFEVLZJVBOGIJM-UHFFFAOYSA-N 0 0 410.477 5.656 10 5 HKBERN CCCCCC(=O)c1ccc(-c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000048544858 569358405 /nfs/dbraw/zinc/35/84/05/569358405.db2.gz PXJVZKZUXGJZTC-UHFFFAOYSA-N 0 0 417.461 6.244 10 5 HKBERN Cc1cccc(C[N+]2([O-])CC[N+]([O-])([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000065743166 559280622 /nfs/dbraw/zinc/28/06/22/559280622.db2.gz AGPRHOVRGSVTKD-KBHDRSMZSA-N 0 0 422.956 5.581 10 5 in-vitro HKBERN Cc1cccc(C[N+]2([O-])CC[N+]([O-])([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000065743167 559280660 /nfs/dbraw/zinc/28/06/60/559280660.db2.gz AGPRHOVRGSVTKD-AJVXGCDVSA-N 0 0 422.956 5.581 10 5 in-vitro HKBERN Cc1cccc(C[N+]2([O-])CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000065743168 568940066 /nfs/dbraw/zinc/94/00/66/568940066.db2.gz NDTIJUDMDNMOFC-VWLOTQADSA-N 0 0 406.957 5.568 10 5 in-vitro HKBERN Cc1cccc(C[N+]2([O-])CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000065743169 568940056 /nfs/dbraw/zinc/94/00/56/568940056.db2.gz NDTIJUDMDNMOFC-RUZDIDTESA-N 0 0 406.957 5.568 10 5 in-vitro HKBERN Brc1c2ccccc2c(Br)c2cc(-c3ccccc3)ccc12 ZINC000087493222 559062019 /nfs/dbraw/zinc/06/20/19/559062019.db2.gz JBYBLHYEVCYGME-UHFFFAOYSA-N 0 0 412.124 7.185 10 5 HKBERN Brc1ccc2c3cccc4c(Br)ccc(c5cccc1c52)c43 ZINC000095830525 559088521 /nfs/dbraw/zinc/08/85/21/559088521.db2.gz IPLAQSRFBRURHW-UHFFFAOYSA-N 0 0 410.108 7.262 10 5 HKBERN O=c1c(Cl)c(Nc2ccc(Cl)cc2)c(=O)c2sc3cc(Cl)ccc3[nH]c1=2 ZINC000198755251 569359700 /nfs/dbraw/zinc/35/97/00/569359700.db2.gz VDIDXWKEAUFHBY-UHFFFAOYSA-N 0 0 423.708 5.378 10 5 HKBERN CCCCC/C=C/C/C=C/CCCCCCCCO[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000199551142 717158968 /nfs/dbraw/zinc/15/89/68/717158968.db2.gz ZYHHFSFTXFFKIO-HKCCYAGSSA-O 0 0 410.663 6.366 10 5 HKBERN CC[N+]([O-])(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 ZINC000575627635 717184228 /nfs/dbraw/zinc/18/42/28/717184228.db2.gz ZSYNFMKXTPQXER-OCEACIFDSA-N 0 0 422.976 6.467 10 5 HKBERN O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Br)ccc1[N+](=O)[O-] ZINC000583652999 560778284 /nfs/dbraw/zinc/77/82/84/560778284.db2.gz RQFCOWORJMLHOG-UHFFFAOYSA-N 0 0 405.035 5.308 10 5 HKBERN [O-][N@+]1(Cc2ccccc2)CCCC[C@@H]1[C@H]1COC(c2ccccc2)(c2ccccc2)O1 ZINC000604971335 717185627 /nfs/dbraw/zinc/18/56/27/717185627.db2.gz LWALWBYBZDOOCJ-GTNKKZTPSA-N 0 0 415.533 5.370 10 5 HKBERN [O-][N@+]1(Cc2ccccc2)CCCC[C@H]1[C@@H]1COC(c2ccccc2)(c2ccccc2)O1 ZINC000604971336 717185497 /nfs/dbraw/zinc/18/54/97/717185497.db2.gz LWALWBYBZDOOCJ-NSVAZKTRSA-N 0 0 415.533 5.370 10 5 HKBERN [O-][N@+]1(Cc2ccccc2)CCCC[C@@H]1[C@@H]1COC(c2ccccc2)(c2ccccc2)O1 ZINC000604971337 717185339 /nfs/dbraw/zinc/18/53/39/717185339.db2.gz LWALWBYBZDOOCJ-PBWSGDRGSA-N 0 0 415.533 5.370 10 5 HKBERN [O-][N@+]1(Cc2ccccc2)CCCC[C@H]1[C@H]1COC(c2ccccc2)(c2ccccc2)O1 ZINC000604971338 717185672 /nfs/dbraw/zinc/18/56/72/717185672.db2.gz LWALWBYBZDOOCJ-REUBFRLUSA-N 0 0 415.533 5.370 10 5 HKBERN CCCCC/C=C/C/C=C/CCCCCCCCO[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000725237115 717188337 /nfs/dbraw/zinc/18/83/37/717188337.db2.gz ZYHHFSFTXFFKIO-RBERKFATSA-O 0 0 410.663 6.366 10 5 HKBERN [O-][N+]1(C/C=C/c2ccccc2)CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000725420591 717188916 /nfs/dbraw/zinc/18/89/16/717188916.db2.gz GVXGDCRSMHLHCQ-QPJJXVBHSA-N 0 0 421.511 5.289 10 5 HKBERN