smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])c1ccc2oc(/C=C/c3ccc(-c4cc5cc(C(N)=[NH2+])ccc5o4)cc3)cc2c1 ZINC000001583610 557274109 /nfs/dbraw/zinc/27/41/09/557274109.db2.gz UGAHVRIJHXSWLF-FPYGCLRLSA-N 2 0 420.472 5.585 40 0 HKABRP CC/C(=C(\CC)c1ccc(OCC[NH+](C)C)cc1)c1ccc(OCC[NH+](C)C)cc1 ZINC000001620711 557276491 /nfs/dbraw/zinc/27/64/91/557276491.db2.gz NVYHSNNUKVAVQF-QPLCGJKRSA-N 2 0 410.602 5.298 40 0 HKABRP CC/C(=C(/CC)c1ccc(OCC[NH+](C)C)cc1)c1ccc(OCC[NH+](C)C)cc1 ZINC000001620712 557276555 /nfs/dbraw/zinc/27/65/55/557276555.db2.gz NVYHSNNUKVAVQF-OCEACIFDSA-N 2 0 410.602 5.298 40 0 HKABRP [NH3+]CC(CCC(C[NH3+])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000001673517 557279673 /nfs/dbraw/zinc/27/96/73/557279673.db2.gz OGJRTUOXFBUPIB-UHFFFAOYSA-N 2 0 420.600 5.657 40 0 HKABRP CCCC[NH+](CCCC)CCCNc1c2cc(Cl)ccc2[nH+]c2c1CCCC2 ZINC000001677547 557280057 /nfs/dbraw/zinc/28/00/57/557280057.db2.gz LWIAVKSBBXKFMZ-UHFFFAOYSA-N 2 0 402.026 6.471 40 0 HKABRP c1ccc(-c2oc(-c3ccccc3)c(C[NH+]3CCCCC3)c2C[NH+]2CCCCC2)cc1 ZINC000001683593 557280464 /nfs/dbraw/zinc/28/04/64/557280464.db2.gz IUEFRJWOOFMLIR-UHFFFAOYSA-N 2 0 414.593 6.585 40 0 HKABRP CC[NH+](CC)CCOc1ccc(C[NH2+][C@H](C)CCC2=C(C)CCCC2(C)C)cc1 ZINC000001758898 557285038 /nfs/dbraw/zinc/28/50/38/557285038.db2.gz ZUVFIPSVQKJRER-JOCHJYFZSA-N 2 0 400.651 6.192 40 0 HKABRP CC[NH+](CC)CCOc1cccc(C[NH2+][C@H](C)CCC2=C(C)CCCC2(C)C)c1 ZINC000001758915 557285315 /nfs/dbraw/zinc/28/53/15/557285315.db2.gz DWHJPYUMVRNVAT-JOCHJYFZSA-N 2 0 400.651 6.192 40 0 HKABRP CC[NH+](CC)CCC[C@H](C)[N@@H+](Cc1ccccc1)C[C@H](O)c1ccc(Cl)cc1 ZINC000001873684 557293474 /nfs/dbraw/zinc/29/34/74/557293474.db2.gz QEENPCKLFQIRPP-RDPSFJRHSA-N 2 0 403.010 5.386 40 0 HKABRP CCCC[NH+](CCCC)CCCNc1c2ccc(Cl)cc2[nH+]c2c1CCCC2 ZINC000001873685 557293451 /nfs/dbraw/zinc/29/34/51/557293451.db2.gz MMFJWHYLXCAAMO-UHFFFAOYSA-N 2 0 402.026 6.471 40 0 HKABRP CC[NH+](CC)CCC[C@@H](C)[N@@H+](Cc1ccccc1)C[C@H](O)c1ccc(Cl)cc1 ZINC000004428608 557554851 /nfs/dbraw/zinc/55/48/51/557554851.db2.gz QEENPCKLFQIRPP-YKSBVNFPSA-N 2 0 403.010 5.386 40 0 HKABRP CC1=C(CC[C@@H](C)[N@@H+](C)Cc2ccc(O[C@@H](C)C[NH+](C)C)cc2)C(C)(C)CCC1 ZINC000004683514 557581012 /nfs/dbraw/zinc/58/10/12/557581012.db2.gz AHMKXJCUCWLAPV-YADHBBJMSA-N 2 0 400.651 6.143 40 0 HKABRP CC1=C(CC[C@H](C)[N@@H+](C)Cc2ccc(O[C@@H](C)C[NH+](C)C)cc2)C(C)(C)CCC1 ZINC000004683515 557581023 /nfs/dbraw/zinc/58/10/23/557581023.db2.gz AHMKXJCUCWLAPV-VXKWHMMOSA-N 2 0 400.651 6.143 40 0 HKABRP NC(=[NH2+])c1ccc2oc(/C=C\c3ccc(-c4cc5cc(C(N)=[NH2+])ccc5o4)cc3)cc2c1 ZINC000005518850 557659472 /nfs/dbraw/zinc/65/94/72/557659472.db2.gz UGAHVRIJHXSWLF-BAQGIRSFSA-N 2 0 420.472 5.585 40 0 HKABRP CCCC[NH+](CCCC)CCSCCSCC[NH+](CCCC)CCCC ZINC000005699300 557669214 /nfs/dbraw/zinc/66/92/14/557669214.db2.gz QHAQVNKPEREDDT-UHFFFAOYSA-N 2 0 404.774 6.257 40 0 HKABRP C=C[PH+](CCP(CC[P@H+](C=C)N(CC)CC)c1ccccc1)N(CC)CC ZINC000005721705 557670619 /nfs/dbraw/zinc/67/06/19/557670619.db2.gz GBGNDUYELHDBOH-UHFFFAOYSA-N 2 0 424.490 6.558 40 0 HKABRP CC[NH+](CC)CCOc1ccc(C[NH2+][C@@H](C)CCC2=C(C)CCCC2(C)C)cc1 ZINC000006382320 557700786 /nfs/dbraw/zinc/70/07/86/557700786.db2.gz ZUVFIPSVQKJRER-QFIPXVFZSA-N 2 0 400.651 6.192 40 0 HKABRP CCCC[NH+](CCCC)CCC[NH2+]C[C@H]1C(=O)O[C@H]2C[C@@]3(C)CCCC(C)=C3C[C@@H]12 ZINC000006656216 557712257 /nfs/dbraw/zinc/71/22/57/557712257.db2.gz JZPFBQTVTHEIAT-LDLPXMKRSA-N 2 0 418.666 5.327 40 0 HKABRP CCCC[NH+](CCCC)CCC[NH2+]C[C@H]1C(=O)O[C@H]2C[C@@]3(C)CCCC(C)=C3C[C@H]12 ZINC000006656218 557712361 /nfs/dbraw/zinc/71/23/61/557712361.db2.gz JZPFBQTVTHEIAT-WUUJFSMWSA-N 2 0 418.666 5.327 40 0 HKABRP CCCC[NH+](CCCC)CCC[NH2+]C[C@@H]1C(=O)O[C@H]2C[C@@]3(C)CCCC(C)=C3C[C@@H]12 ZINC000006656220 557712333 /nfs/dbraw/zinc/71/23/33/557712333.db2.gz JZPFBQTVTHEIAT-MTTURAJASA-N 2 0 418.666 5.327 40 0 HKABRP CCCC[NH+](CCCC)CCC[NH2+]C[C@@H]1C(=O)O[C@H]2C[C@@]3(C)CCCC(C)=C3C[C@H]12 ZINC000006656222 557712247 /nfs/dbraw/zinc/71/22/47/557712247.db2.gz JZPFBQTVTHEIAT-CDTXBXJGSA-N 2 0 418.666 5.327 40 0 HKABRP CCOc1cc(CNCCC[NH+](C)C)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000008253952 557778181 /nfs/dbraw/zinc/77/81/81/557778181.db2.gz XKOLTMLKFOVXGC-UHFFFAOYSA-N 2 0 411.373 5.012 40 0 HKABRP CC[NH+](CC)Cc1ccc(NC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000009062617 569342119 /nfs/dbraw/zinc/34/21/19/569342119.db2.gz HRHJUHKCVCVCQE-UHFFFAOYSA-N 2 0 413.993 5.033 40 0 HKABRP CC[NH+](CC)Cc1ccc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000009062673 569342190 /nfs/dbraw/zinc/34/21/90/569342190.db2.gz STADRXGYOGJPEH-UHFFFAOYSA-N 2 0 413.993 5.033 40 0 HKABRP CCCC[NH+](CCCC)CCC[NH2+]C[C@@H]1C(=O)O[C@H]2C[C@@]3(C)CCC[C@@H](C)C3=C[C@H]12 ZINC000009328112 557837441 /nfs/dbraw/zinc/83/74/41/557837441.db2.gz FGNDTNHMDIFKKW-ISKHGZDKSA-N 2 0 418.666 5.183 40 0 HKABRP Cc1ccc(C[N@H+](Cc2cn(CC[NH+](C)C)c3ccccc23)Cc2ccncc2)cc1 ZINC000013989394 560831456 /nfs/dbraw/zinc/83/14/56/560831456.db2.gz VMALAOTTWVEUNA-UHFFFAOYSA-N 2 0 412.581 5.109 40 0 HKABRP CC[NH+](CC)CCOc1cccc(C[NH2+][C@@H](C)CCC2=C(C)CCCC2(C)C)c1 ZINC000017148010 558824280 /nfs/dbraw/zinc/82/42/80/558824280.db2.gz DWHJPYUMVRNVAT-QFIPXVFZSA-N 2 0 400.651 6.192 40 0 HKABRP CCCCN(CCC[NH+](CCCC)CCCC)CCC[NH+](CCCC)CCCC ZINC000019204071 558847538 /nfs/dbraw/zinc/84/75/38/558847538.db2.gz PDWYNYLJGIOZTN-UHFFFAOYSA-N 2 0 411.763 6.673 40 0 HKABRP CCOc1ccc([C@@H]2C[N@H+](Cc3ccccc3)CC[C@@H]2[NH2+]Cc2ccccc2)cc1 ZINC000026440558 558661064 /nfs/dbraw/zinc/66/10/64/558661064.db2.gz MENHDFSNXLOASS-SVBPBHIXSA-N 2 0 400.566 5.233 40 0 HKABRP CCOc1ccc([C@H]2C[N@H+](Cc3ccccc3)CC[C@@H]2[NH2+]Cc2ccccc2)cc1 ZINC000026440562 558661032 /nfs/dbraw/zinc/66/10/32/558661032.db2.gz MENHDFSNXLOASS-SXOMAYOGSA-N 2 0 400.566 5.233 40 0 HKABRP Cc1c(-c2ccccc2)sc(/C=C/c2sc(-c3ccccc3)c(C)[n+]2C)[n+]1C ZINC000026919475 558666913 /nfs/dbraw/zinc/66/69/13/558666913.db2.gz ZBOXQYCUNWEMHD-FOCLMDBBSA-N 2 0 404.604 5.580 40 0 HKABRP Cc1c(-c2ccccc2)sc(CCc2sc(-c3ccccc3)c(C)[n+]2C)[n+]1C ZINC000027232747 558671346 /nfs/dbraw/zinc/67/13/46/558671346.db2.gz QIHOCXHRVWQOEG-UHFFFAOYSA-N 2 0 406.620 5.195 40 0 HKABRP CCCC[NH+](CCCC)CCC[NH2+]C[C@H]1C(=O)O[C@H]2C[C@@]3(C)CCC[C@@H](C)C3=C[C@@H]12 ZINC000033887768 558772044 /nfs/dbraw/zinc/77/20/44/558772044.db2.gz FGNDTNHMDIFKKW-JDNYXELFSA-N 2 0 418.666 5.183 40 0 HKABRP CCCC[NH+](CCCC)CCC[NH2+]C[C@@H]1C(=O)O[C@H]2C[C@@]3(C)CCC[C@@H](C)C3=C[C@@H]12 ZINC000033887769 558772085 /nfs/dbraw/zinc/77/20/85/558772085.db2.gz FGNDTNHMDIFKKW-QWZRYHCCSA-N 2 0 418.666 5.183 40 0 HKABRP CCCC[NH+](CCCC)CCC[NH2+]C[C@H]1C(=O)O[C@H]2C[C@@]3(C)CCC[C@@H](C)C3=C[C@H]12 ZINC000033887770 558771989 /nfs/dbraw/zinc/77/19/89/558771989.db2.gz FGNDTNHMDIFKKW-ZWYILXQBSA-N 2 0 418.666 5.183 40 0 HKABRP CC[NH+](CC)Cc1ccc(NC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1 ZINC000039743397 558686931 /nfs/dbraw/zinc/68/69/31/558686931.db2.gz IYEVXABKZDOGDQ-UHFFFAOYSA-N 2 0 413.993 5.033 40 0 HKABRP COc1ccc(-c2ccc(C[N@@H+]3CCCC[C@H]3CC[NH+]3CCC(C)CC3)cc2)cc1 ZINC000057775521 569053691 /nfs/dbraw/zinc/05/36/91/569053691.db2.gz GVKWYLOOINKHBB-SANMLTNESA-N 2 0 406.614 5.839 40 0 HKABRP COc1ccc(-c2ccc(C[N@@H+]3CCCC[C@@H]3CC[NH+]3CCC(C)CC3)cc2)cc1 ZINC000057775524 569053763 /nfs/dbraw/zinc/05/37/63/569053763.db2.gz GVKWYLOOINKHBB-AREMUKBSSA-N 2 0 406.614 5.839 40 0 HKABRP CC1(C)CC(=C2C=C[C@@H]3[C@@H]4C=C[C@@H](C4=C4CC(C)(C)[NH2+]C(C)(C)C4)[C@@H]23)CC(C)(C)[NH2+]1 ZINC000101992661 559148871 /nfs/dbraw/zinc/14/88/71/559148871.db2.gz JWTSWIHDBSKTDE-KHUIQGCPSA-N 2 0 406.658 6.079 40 0 HKABRP CC1(C)CC(=C2C=C[C@@H]3[C@H]4C=C[C@H](C4=C4CC(C)(C)[NH2+]C(C)(C)C4)[C@@H]23)CC(C)(C)[NH2+]1 ZINC000101992665 560730387 /nfs/dbraw/zinc/73/03/87/560730387.db2.gz JWTSWIHDBSKTDE-AZKZNFPZSA-N 2 0 406.658 6.079 40 0 HKABRP C=CN(CC)c1ccc([C@@H](c2ccccc2)C2C=CC(CC[NH3+])(CC[NH3+])C=C2)cc1 ZINC000102135833 559149357 /nfs/dbraw/zinc/14/93/57/559149357.db2.gz LKFPMMLPPAJOLU-AREMUKBSSA-N 2 0 401.598 5.215 40 0 HKABRP C=CN(CC)c1ccc([C@H](c2ccccc2)C2C=CC(CC[NH3+])(CC[NH3+])C=C2)cc1 ZINC000102135837 559149352 /nfs/dbraw/zinc/14/93/52/559149352.db2.gz LKFPMMLPPAJOLU-SANMLTNESA-N 2 0 401.598 5.215 40 0 HKABRP C[C@@H]1CCCC[N@@H+]1Cc1cccc(NC(=O)c2ccccc2C[NH+]2CCCCC2)c1 ZINC000141578579 571132432 /nfs/dbraw/zinc/13/24/32/571132432.db2.gz SUMDNAYSWJEGRH-OAQYLSRUSA-N 2 0 405.586 5.299 40 0 HKABRP C[C@H]1CCCC[N@@H+]1Cc1cccc(NC(=O)c2ccccc2C[NH+]2CCCCC2)c1 ZINC000141578773 571132452 /nfs/dbraw/zinc/13/24/52/571132452.db2.gz SUMDNAYSWJEGRH-NRFANRHFSA-N 2 0 405.586 5.299 40 0 HKABRP C[NH+](C)Cc1cccc([C@H]2CCC[N@@H+]2Cc2ccccc2OCc2cccc(F)c2)n1 ZINC000257223494 569376877 /nfs/dbraw/zinc/37/68/77/569376877.db2.gz DXPFRUKIJGJKHM-RUZDIDTESA-N 2 0 419.544 5.198 40 0 HKABRP C[NH+](C)Cc1cccc([C@@H]2CCC[N@@H+]2Cc2ccccc2OCc2cccc(F)c2)n1 ZINC000257223495 569376892 /nfs/dbraw/zinc/37/68/92/569376892.db2.gz DXPFRUKIJGJKHM-VWLOTQADSA-N 2 0 419.544 5.198 40 0 HKABRP Cc1cc(Nc2nccs2)cc([C@@H]2CC[N@H+](Cc3cccc4ncccc34)C2)n1 ZINC000257254049 569377315 /nfs/dbraw/zinc/37/73/15/569377315.db2.gz KBIRNWVUMIDUSV-GOSISDBHSA-N 2 0 401.539 5.128 40 0 HKABRP Cc1cc(Nc2nccs2)cc([C@H]2CC[N@H+](Cc3cccc4ncccc34)C2)n1 ZINC000257254050 569377278 /nfs/dbraw/zinc/37/72/78/569377278.db2.gz KBIRNWVUMIDUSV-SFHVURJKSA-N 2 0 401.539 5.128 40 0 HKABRP O[C@@H]1[C@H]([NH2+]Cc2ccccc2)CCCC[C@H]1[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000585263544 569030039 /nfs/dbraw/zinc/03/00/39/569030039.db2.gz CGZGOEINFCFGKK-JCYYIGJDSA-N 2 0 414.593 5.151 40 0 HKABRP