smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+]1CCN(c2ccc([N+](=O)[O-])c(N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000013633062 558848883 /nfs/dbraw/zinc/84/88/83/558848883.db2.gz GHSPPSGUPHZLMG-QZGUCNERSA-N 1 0 412.578 4.754 40 5 HJBBRO CC1CC[N+](C)(C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1 ZINC000226070253 559272767 /nfs/dbraw/zinc/27/27/67/559272767.db2.gz ZFYXCSGXODNUIZ-QHMKHHNBSA-N 1 0 420.658 4.914 40 5 HJBBRO CCOc1cccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1 ZINC000006870597 569157788 /nfs/dbraw/zinc/15/77/88/569157788.db2.gz KQFHPMMGZXSTGD-UHFFFAOYSA-N 1 0 421.497 4.774 40 5 HJBBRO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000030945732 568904563 /nfs/dbraw/zinc/90/45/63/568904563.db2.gz ZKPKSWIRWVUIJN-AWEZNQCLSA-N 1 0 408.285 4.752 40 5 HJBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(C)cc1 ZINC000008411645 569001627 /nfs/dbraw/zinc/00/16/27/569001627.db2.gz PIKJMKYIRNZROL-UHFFFAOYSA-N 1 0 421.497 4.693 40 5 HJBBRO C[C@H](Nc1cc(N2C[C@H](C)[NH2+][C@@H](C)C2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000004143250 132272152 /nfs/dbraw/zinc/27/21/52/132272152.db2.gz KWHRYUWXQQAQKL-KOFPEQTISA-N 1 0 412.578 4.798 40 5 HJBBRO CCC(=O)Oc1c[n+](-c2cc(C)cc(C)c2)c2nc(CC)n3c4ccccc4[nH]c3c1-2 ZINC000005695311 568453727 /nfs/dbraw/zinc/45/37/27/568453727.db2.gz ZWWICMBHNXOHML-UHFFFAOYSA-O 1 0 413.501 4.740 40 5 HJBBRO O=[N+]([O-])c1ccc2c(C[NH+]3CCCC3)nn(Cc3c(Cl)cccc3Cl)c2c1 ZINC000199538909 569319346 /nfs/dbraw/zinc/31/93/46/569319346.db2.gz JDPOXZCGSKLCGR-UHFFFAOYSA-N 1 0 405.285 4.895 40 5 HJBBRO CC[N+](C)(CC)CCN1C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@H]3CC[C@@](C)(O)[C@]3(C)CC[C@@H]12 ZINC000006424770 557702023 /nfs/dbraw/zinc/70/20/23/557702023.db2.gz COMNPYOVZNRIJP-SOKILOJTSA-N 1 0 417.658 4.583 40 5 HJBBRO COc1cc(Br)c(C(=O)CC[N+](C)(C)Cc2ccccc2C)cc1OC ZINC000003039309 560886322 /nfs/dbraw/zinc/88/63/22/560886322.db2.gz RBIJKNVFBUOCBU-UHFFFAOYSA-N 1 0 421.355 4.624 40 5 HJBBRO CC1(C)CC(N(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)C2CCCCC2)CC(C)(C)[NH2+]1 ZINC000001622697 569031350 /nfs/dbraw/zinc/03/13/50/569031350.db2.gz GVQGXSUXPMJCMX-ZRDIBKRKSA-N 1 0 403.523 4.672 40 5 HJBBRO COc1cc2c(cc1OC)[C@H](Cc1ccc(O)cc1)[N@@+](C)(Cc1ccc(O)cc1)CC2 ZINC000245239426 569283899 /nfs/dbraw/zinc/28/38/99/569283899.db2.gz ISWWMWNKTBYUCP-RPLLCQBOSA-O 1 0 420.529 4.602 40 5 HJBBRO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009063452 569342470 /nfs/dbraw/zinc/34/24/70/569342470.db2.gz DTKRZHFQXZUVBH-UHFFFAOYSA-N 1 0 408.285 4.752 40 5 HJBBRO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039750209 571134302 /nfs/dbraw/zinc/13/43/02/571134302.db2.gz CHAZROVURPQQCE-UHFFFAOYSA-N 1 0 408.285 4.752 40 5 HJBBRO CCOc1c(Cl)cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000008253386 568985326 /nfs/dbraw/zinc/98/53/26/568985326.db2.gz OKLYLGJDBMGGNU-UHFFFAOYSA-N 1 0 414.289 4.511 40 5 HJBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1C ZINC000008415656 569001601 /nfs/dbraw/zinc/00/16/01/569001601.db2.gz VUDGZBNJYUJEEV-UHFFFAOYSA-N 1 0 421.497 4.693 40 5 HJBBRO COc1ccc2c(c1)-c1c(ccc(OC)c1O)C[C@H](c1ccccc1)[N+](C)(C)CC2 ZINC000001669145 557279780 /nfs/dbraw/zinc/27/97/80/557279780.db2.gz RWFJZJRUTDAGGN-HSZRJFAPSA-O 1 0 404.530 4.993 40 5 HJBBRO COc1ccc2c(c1)-c1c(ccc(OC)c1O)C[C@@H](c1ccccc1)[N+](C)(C)CC2 ZINC000005046490 557629317 /nfs/dbraw/zinc/62/93/17/557629317.db2.gz RWFJZJRUTDAGGN-QHCPKHFHSA-O 1 0 404.530 4.993 40 5 HJBBRO CCC(=O)Oc1c[n+](-c2cccc(Cl)c2)c2nc(CC)n3c4ccccc4[nH]c3c1-2 ZINC000005695317 568453773 /nfs/dbraw/zinc/45/37/73/568453773.db2.gz KKBLQWHFYKUWTC-UHFFFAOYSA-O 1 0 419.892 4.777 40 5 HJBBRO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000030945729 568904579 /nfs/dbraw/zinc/90/45/79/568904579.db2.gz ZKPKSWIRWVUIJN-CQSZACIVSA-N 1 0 408.285 4.752 40 5 HJBBRO CC[NH+]1CCN(c2ccc([N+](=O)[O-])c(N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000013633065 558848853 /nfs/dbraw/zinc/84/88/53/558848853.db2.gz GHSPPSGUPHZLMG-OQOKOFKUSA-N 1 0 412.578 4.754 40 5 HJBBRO CC1CC[N+](C)(C[C@H](O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1 ZINC000226070261 559272783 /nfs/dbraw/zinc/27/27/83/559272783.db2.gz ZFYXCSGXODNUIZ-VITNCHFBSA-N 1 0 420.658 4.914 40 5 HJBBRO CC[N+](C)(CC)CCN1C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@H]3CC[C@@](C)(O)[C@]3(C)CC[C@@H]12 ZINC000006424771 557702002 /nfs/dbraw/zinc/70/20/02/557702002.db2.gz COMNPYOVZNRIJP-DDTGHBGQSA-N 1 0 417.658 4.583 40 5 HJBBRO O=C(NCCC[NH+]1CCCCCC1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000013674962 558853410 /nfs/dbraw/zinc/85/34/10/558853410.db2.gz YBPTYPLDXFMFCM-FCDQGJHFSA-N 1 0 407.514 4.518 40 5 HJBBRO COc1ccc(OC[C@@H](O)C[N+]2(Cc3ccccc3)CCCCC2)c(C(C)(C)C)c1 ZINC000226071441 559272910 /nfs/dbraw/zinc/27/29/10/559272910.db2.gz HIBWYXTYGFLTIS-QFIPXVFZSA-N 1 0 412.594 4.933 40 5 HJBBRO COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)[N@@+](C)(Cc1ccc(O)cc1)CC2 ZINC000245239427 569283863 /nfs/dbraw/zinc/28/38/63/569283863.db2.gz ISWWMWNKTBYUCP-SHQCIBLASA-O 1 0 420.529 4.602 40 5 HJBBRO C[C@H]1CCCC[N@@H+]1Cc1ccccc1COC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000006494951 569060714 /nfs/dbraw/zinc/06/07/14/569060714.db2.gz YXKXKLAOJRECJX-HNNXBMFYSA-N 1 0 402.878 4.980 40 5 HJBBRO COc1cc2c(cc1OC)[C@H](Cc1ccc(O)cc1)[N+](C)(Cc1ccc(O)cc1)CC2 ZINC000004273406 557534298 /nfs/dbraw/zinc/53/42/98/557534298.db2.gz ISWWMWNKTBYUCP-BXXZMZEQSA-O 1 0 420.529 4.602 40 5 HJBBRO CC1(C)CC(N(C(=O)/C=C\c2ccc([N+](=O)[O-])o2)C2CCCCC2)CC(C)(C)[NH2+]1 ZINC000031829913 568933423 /nfs/dbraw/zinc/93/34/23/568933423.db2.gz GVQGXSUXPMJCMX-BENRWUELSA-N 1 0 403.523 4.672 40 5 HJBBRO C[C@@H](Nc1cc(N2C[C@H](C)[NH2+][C@@H](C)C2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000072333397 559172007 /nfs/dbraw/zinc/17/20/07/559172007.db2.gz KWHRYUWXQQAQKL-PHJUYIKSSA-N 1 0 412.578 4.798 40 5 HJBBRO Cc1onc(-c2ccccc2Cl)c1C(=O)OC[C@@H]1CCC[N+]2(C)CCCC[C@H]12 ZINC000004029086 560597442 /nfs/dbraw/zinc/59/74/42/560597442.db2.gz FPVGTJGAJPZJET-WFBICUIVSA-N 1 0 403.930 4.869 40 5 HJBBRO CC[N+](C)(CC)CCN1C(=O)CC[C@]2(C)C1=CC[C@H]1[C@H]3CC[C@@](C)(O)[C@]3(C)CC[C@@H]12 ZINC000006424766 557701992 /nfs/dbraw/zinc/70/19/92/557701992.db2.gz COMNPYOVZNRIJP-FDDSQMOTSA-N 1 0 417.658 4.583 40 5 HJBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1 ZINC000006870260 569157746 /nfs/dbraw/zinc/15/77/46/569157746.db2.gz KRUOGZCPAYJRJE-UHFFFAOYSA-N 1 0 421.497 4.774 40 5 HJBBRO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039748235 558686923 /nfs/dbraw/zinc/68/69/23/558686923.db2.gz OEVBTXIOQMEUPH-UHFFFAOYSA-N 1 0 408.285 4.752 40 5 HJBBRO CC[NH+](CC)CCNc1ccc([N+](=O)[O-])c2sc3cc(Cl)ccc3c(=O)c12 ZINC000004522850 557563539 /nfs/dbraw/zinc/56/35/39/557563539.db2.gz ZBZZLMYWFHWFNA-UHFFFAOYSA-N 1 0 405.907 4.730 40 5 HJBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OC ZINC000008253669 568985354 /nfs/dbraw/zinc/98/53/54/568985354.db2.gz UCYDPXBYSVTFKW-UHFFFAOYSA-N 1 0 414.289 4.511 40 5 HJBBRO CC[NH+](CC)C[C@@]1(Sc2ccc(C)cc2)COc2c(cc(C)cc2[N+](=O)[O-])C1=O ZINC000055149945 569390966 /nfs/dbraw/zinc/39/09/66/569390966.db2.gz KNKHZYRPHQABLX-JOCHJYFZSA-N 1 0 414.527 4.660 40 5 HJBBRO Cc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H]([NH2+]Cc2ccc(F)cc2)C1 ZINC000008636100 291279684 /nfs/dbraw/zinc/27/96/84/291279684.db2.gz UEGDPOMTSAFDGB-UYAOXDASSA-N 1 0 406.461 4.738 40 5 biogenic,in-vitro HJBBRO CC[N+](C)(CC)CCN1C(=O)CC[C@]2(C)C1=CC[C@@H]1[C@H]3CC[C@@](C)(O)[C@]3(C)CC[C@@H]12 ZINC000006424768 557702010 /nfs/dbraw/zinc/70/20/10/557702010.db2.gz COMNPYOVZNRIJP-CLDWNKDHSA-N 1 0 417.658 4.583 40 5 HJBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3ccc(Br)cc3)o2)cc1 ZINC000007365287 569235210 /nfs/dbraw/zinc/23/52/10/569235210.db2.gz HYLWIXKMFDSFAF-UHFFFAOYSA-N 1 0 416.275 4.819 40 5 HJBBRO COc1cc2c(cc1OC)[C@H](Cc1ccc(O)cc1)[N@+](C)(Cc1ccc(O)cc1)CC2 ZINC000245239425 569283880 /nfs/dbraw/zinc/28/38/80/569283880.db2.gz ISWWMWNKTBYUCP-IGKIAQTJSA-O 1 0 420.529 4.602 40 5 HJBBRO Cc1c(NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cccc1[N+](=O)[O-] ZINC000008331193 569340050 /nfs/dbraw/zinc/34/00/50/569340050.db2.gz DESJXULJWBXYGV-UHFFFAOYSA-N 1 0 401.466 4.714 40 5 HJBBRO COc1c(Cl)cc(Cl)cc1C[NH2+]CCNc1ccc([N+](=O)[O-])cc1Cl ZINC000008469565 569004184 /nfs/dbraw/zinc/00/41/84/569004184.db2.gz BBLIYEPFMVEWJE-UHFFFAOYSA-N 1 0 404.681 4.765 40 5 HJBBRO COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)[N@+](C)(Cc1ccc(O)cc1)CC2 ZINC000245239428 569283862 /nfs/dbraw/zinc/28/38/62/569283862.db2.gz ISWWMWNKTBYUCP-SQHAQQRYSA-O 1 0 420.529 4.602 40 5 HJBBRO O=C(Nc1ccc(OCC[NH+]2CCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000225506411 569403666 /nfs/dbraw/zinc/40/36/66/569403666.db2.gz SWPLRMMGXORRNY-UHFFFAOYSA-N 1 0 423.513 4.520 40 5 HJBBRO CC[NH+](CC)C[C@]1(Sc2ccc(C)cc2)COc2c(cc(C)cc2[N+](=O)[O-])C1=O ZINC000055149942 569390913 /nfs/dbraw/zinc/39/09/13/569390913.db2.gz KNKHZYRPHQABLX-QFIPXVFZSA-N 1 0 414.527 4.660 40 5 HJBBRO CC[N@H+](CCNc1ccc(C)c2sc3cc(Cl)ccc3c(=O)c12)CC(C)(C)O ZINC000004366923 557547562 /nfs/dbraw/zinc/54/75/62/557547562.db2.gz AXPQKMPCJGVOER-UHFFFAOYSA-N 1 0 418.990 4.881 40 5 HJBBRO C[C@@H]1CCCC[N@@H+]1Cc1ccccc1COC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000005187375 559289585 /nfs/dbraw/zinc/28/95/85/559289585.db2.gz YXKXKLAOJRECJX-OAHLLOKOSA-N 1 0 402.878 4.980 40 5 HJBBRO O=[N+]([O-])c1ccc(OCC[NH+](Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000001599584 569030708 /nfs/dbraw/zinc/03/07/08/569030708.db2.gz GMCLWIWXUAFGIP-UHFFFAOYSA-N 1 0 407.426 4.584 40 5 HJBBRO COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)[N+](C)(Cc1ccc(O)cc1)CC2 ZINC000004273407 557534372 /nfs/dbraw/zinc/53/43/72/557534372.db2.gz ISWWMWNKTBYUCP-DXDQHDRFSA-O 1 0 420.529 4.602 40 5 HJBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1cccc(C)c1 ZINC000008414491 569001638 /nfs/dbraw/zinc/00/16/38/569001638.db2.gz VJXUZSNWHHUFPX-UHFFFAOYSA-N 1 0 421.497 4.693 40 5 HJBBRO COc1ccc(OC[C@H](O)C[N+]2(Cc3ccccc3)CCCCC2)c(C(C)(C)C)c1 ZINC000226071452 559272934 /nfs/dbraw/zinc/27/29/34/559272934.db2.gz HIBWYXTYGFLTIS-JOCHJYFZSA-N 1 0 412.594 4.933 40 5 HJBBRO COc1ccc(-c2ccc(C[NH2+]CCNc3ccc([N+](=O)[O-])cc3)o2)cc1Cl ZINC000007275962 569231387 /nfs/dbraw/zinc/23/13/87/569231387.db2.gz AXXXPPMFUJDDBT-UHFFFAOYSA-N 1 0 401.850 4.719 40 5 HJBBRO