smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCC(O)(C[N@H+]3C[C@@H]4CCCN4C[C@@H]3CCO)CC2)cc1 ZINC000585284756 570253683 /nfs/dbraw/zinc/25/36/83/570253683.db2.gz VQIXHIDIOMWXQW-PMACEKPBSA-N 1 1 389.540 1.558 40 10 GDCBMO COc1ccc(N2CCC(O)(CN3C[C@@H]4CCC[N@@H+]4C[C@@H]3CCO)CC2)cc1 ZINC000585284756 570253686 /nfs/dbraw/zinc/25/36/86/570253686.db2.gz VQIXHIDIOMWXQW-PMACEKPBSA-N 1 1 389.540 1.558 40 10 GDCBMO COc1ccc(N2CCC(O)(CN3C[C@@H]4CCC[N@H+]4C[C@@H]3CCO)CC2)cc1 ZINC000585284756 570253690 /nfs/dbraw/zinc/25/36/90/570253690.db2.gz VQIXHIDIOMWXQW-PMACEKPBSA-N 1 1 389.540 1.558 40 10 GDCBMO COc1ccc(N2CCN(C(=O)C[N@H+]3CCC[C@@H]3Cn3cccn3)CC2)cc1 ZINC000019658023 571024320 /nfs/dbraw/zinc/02/43/20/571024320.db2.gz PUXLEVJQIRAKCX-LJQANCHMSA-N 1 1 383.496 1.705 40 10 GDCBMO C[Si]1(C)CC([N+](=O)[O-])[C@H]([N+](=O)N(O)[C@@H]2C[Si](C)(C)C[C@@H]2[N+](=O)[O-])C1 ZINC000225754556 531031626 /nfs/dbraw/zinc/03/16/26/531031626.db2.gz AYBPLNMNAVVSJR-BRQHNHSWSA-N 1 1 376.518 1.931 40 10 GDCBMO COc1ccc(N2CCC(O)(C[N@H+]3C[C@H]4CCCN4C[C@H]3CCO)CC2)cc1 ZINC000585284761 570253737 /nfs/dbraw/zinc/25/37/37/570253737.db2.gz VQIXHIDIOMWXQW-WOJBJXKFSA-N 1 1 389.540 1.558 40 10 GDCBMO COc1ccc(N2CCC(O)(CN3C[C@H]4CCC[N@@H+]4C[C@H]3CCO)CC2)cc1 ZINC000585284761 570253739 /nfs/dbraw/zinc/25/37/39/570253739.db2.gz VQIXHIDIOMWXQW-WOJBJXKFSA-N 1 1 389.540 1.558 40 10 GDCBMO COc1ccc(N2CCC(O)(CN3C[C@H]4CCC[N@H+]4C[C@H]3CCO)CC2)cc1 ZINC000585284761 570253744 /nfs/dbraw/zinc/25/37/44/570253744.db2.gz VQIXHIDIOMWXQW-WOJBJXKFSA-N 1 1 389.540 1.558 40 10 GDCBMO COc1ccc(N2CCC(O)(C[N@@H+](C)[C@]3(C)CCS(=O)(=O)C3)CC2)cc1 ZINC000585282837 570250954 /nfs/dbraw/zinc/25/09/54/570250954.db2.gz IKVXJOHGTMLWDK-GOSISDBHSA-N 1 1 382.526 1.536 40 10 GDCBMO CN(CCO)c1ccc(C[N@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)cc1 ZINC000019586130 571015834 /nfs/dbraw/zinc/01/58/34/571015834.db2.gz HZFUABFENQPKHJ-UHFFFAOYSA-N 1 1 391.475 1.819 40 10 GDCBMO COc1ccc(N2CCC(O)(C[N@@H+](C)[C@@]3(C)CCS(=O)(=O)C3)CC2)cc1 ZINC000585282839 570250962 /nfs/dbraw/zinc/25/09/62/570250962.db2.gz IKVXJOHGTMLWDK-SFHVURJKSA-N 1 1 382.526 1.536 40 10 GDCBMO COc1ccccc1/C=C1\SC(=S)N(CC(=O)N2CC[NH+](C)CC2)C1=O ZINC000054360879 206210560 /nfs/dbraw/zinc/21/05/60/206210560.db2.gz CZJKLWOBLSMAKX-PTNGSMBKSA-N 1 1 391.518 1.670 40 10 GDCBMO O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)N1CC[NH+](CCO)CC1 ZINC000054360886 206210580 /nfs/dbraw/zinc/21/05/80/206210580.db2.gz DYWIHSYWGQLGGZ-RAXLEYEMSA-N 1 1 397.547 1.086 40 10 GDCBMO C[Si]1(C)CC([N+](=O)[O-])[C@H]([N+](=O)N(O)[C@H]2C[Si](C)(C)C[C@H]2[N+](=O)[O-])C1 ZINC000225754537 531031776 /nfs/dbraw/zinc/03/17/76/531031776.db2.gz AYBPLNMNAVVSJR-MGPMSFKISA-N 1 1 376.518 1.931 40 10 GDCBMO Cc1nn(-c2ccc(C(=O)N3CC[NH+](C)CC3)cc2)c2c1C(=O)C(=O)C(C)(C)C2 ZINC000007156908 204234665 /nfs/dbraw/zinc/23/46/65/204234665.db2.gz GRSDYZPAAAHLSB-UHFFFAOYSA-N 1 1 394.475 1.902 40 10 GDCBMO Oc1ccccc1CN1CC2(C1)C[N@H+](CCc1ccccc1)C[C@H]1C[C@@H](O)CN12 ZINC000514289531 560032482 /nfs/dbraw/zinc/03/24/82/560032482.db2.gz NHXIZUWWJFKNTE-FGZHOGPDSA-N 1 1 393.531 1.940 40 10 biogenic,in-vitro GDCBMO O=C(c1ccccc1)N1C[C@@H]2COCCN2C2(C[NH+](Cc3ccccc3O)C2)C1 ZINC000604381921 570352686 /nfs/dbraw/zinc/35/26/86/570352686.db2.gz VJLFBTXWOTWXCS-HXUWFJFHSA-N 1 1 393.487 1.803 40 10 biogenic,in-vitro GDCBMO COc1ccc(N(C)CCC(=O)N2CCC[C@H]2c2nnc3n2CC[N@H+](C)C3)cc1 ZINC000072373922 208008368 /nfs/dbraw/zinc/00/83/68/208008368.db2.gz BECYQHNSVQTVIC-SFHVURJKSA-N 1 1 398.511 1.922 40 10 GDCBMO COc1ccc(N2CCC(O)(C[N@H+]3C[C@@H]4CCCN4C[C@H]3CCO)CC2)cc1 ZINC000585284759 570253848 /nfs/dbraw/zinc/25/38/48/570253848.db2.gz VQIXHIDIOMWXQW-VQTJNVASSA-N 1 1 389.540 1.558 40 10 GDCBMO COc1ccc(N2CCC(O)(CN3C[C@@H]4CCC[N@@H+]4C[C@H]3CCO)CC2)cc1 ZINC000585284759 570253852 /nfs/dbraw/zinc/25/38/52/570253852.db2.gz VQIXHIDIOMWXQW-VQTJNVASSA-N 1 1 389.540 1.558 40 10 GDCBMO COc1ccc(N2CCC(O)(CN3C[C@@H]4CCC[N@H+]4C[C@H]3CCO)CC2)cc1 ZINC000585284759 570253853 /nfs/dbraw/zinc/25/38/53/570253853.db2.gz VQIXHIDIOMWXQW-VQTJNVASSA-N 1 1 389.540 1.558 40 10 GDCBMO Oc1ccccc1CN1CC2(C1)C[N@H+](Cc1ccccc1)C[C@H]1C[C@@H](O)CN12 ZINC000514289130 560033206 /nfs/dbraw/zinc/03/32/06/560033206.db2.gz IDROKAOPXZACHA-NHCUHLMSSA-N 1 1 379.504 1.898 40 10 biogenic,in-vitro GDCBMO COc1ccc(N2CCN(C(=O)C[C@H]3[NH2+][C@H]4CCCC[C@H]4NC3=O)CC2)cc1 ZINC000004079756 570356625 /nfs/dbraw/zinc/35/66/25/570356625.db2.gz WWOXUPFIGQWPHZ-IPMKNSEASA-N 1 1 386.496 1.133 40 10 GDCBMO Cc1cc(N2CCOCC2)ccc1C[N@H+]1CCC[C@H](c2nnc3n2CCNC3)C1 ZINC000019711049 210285098 /nfs/dbraw/zinc/28/50/98/210285098.db2.gz ABWSBKABXJQJBR-IBGZPJMESA-N 1 1 396.539 1.906 40 10 GDCBMO COc1ccc(N(C)CCC(=O)N2CCC[C@@H]2c2nnc3n2CC[N@H+](C)C3)cc1 ZINC000072373923 211102073 /nfs/dbraw/zinc/10/20/73/211102073.db2.gz BECYQHNSVQTVIC-GOSISDBHSA-N 1 1 398.511 1.922 40 10 GDCBMO O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)N1CC[NH+](CCO)CC1 ZINC000054360871 212059833 /nfs/dbraw/zinc/05/98/33/212059833.db2.gz ZFVFWFBWOHKZDX-QINSGFPZSA-N 1 1 391.518 1.024 40 10 GDCBMO CNC(=O)[C@@]1(C)CCC[N@@H+](CC2(O)CCN(c3ccc(OC)cc3)CC2)C1 ZINC000585282317 570250147 /nfs/dbraw/zinc/25/01/47/570250147.db2.gz DMGFQLQKDGKZCA-FQEVSTJZSA-N 1 1 375.513 1.875 40 10 GDCBMO CN(CCO)c1ccc(C[N@@H+]2CCc3c(=O)[nH]c(N4CCOCC4)nc3C2)cc1 ZINC000019586136 210273650 /nfs/dbraw/zinc/27/36/50/210273650.db2.gz AKCVAIVTPHCPFS-UHFFFAOYSA-N 1 1 399.495 1.006 40 10 GDCBMO CN(CCO)c1ccc(C[N@H+]2CCc3c(=O)[nH]c(N4CCOCC4)nc3C2)cc1 ZINC000019586136 210273654 /nfs/dbraw/zinc/27/36/54/210273654.db2.gz AKCVAIVTPHCPFS-UHFFFAOYSA-N 1 1 399.495 1.006 40 10 GDCBMO COc1ccc(N2CCN(C(=O)C[C@H]3[NH2+][C@@H]4CCCC[C@@H]4NC3=O)CC2)cc1 ZINC000012407400 570654491 /nfs/dbraw/zinc/65/44/91/570654491.db2.gz WWOXUPFIGQWPHZ-CEXWTWQISA-N 1 1 386.496 1.133 40 10 GDCBMO CN1CCCc2cc(C[N@@H+]3CCc4c(nc(N5CCOCC5)[nH]c4=O)C3)ccc21 ZINC000019589310 210272103 /nfs/dbraw/zinc/27/21/03/210272103.db2.gz PDHQFGNTTDICFD-UHFFFAOYSA-N 1 1 395.507 1.960 40 10 GDCBMO CN1CCCc2cc(C[N@H+]3CCc4c(nc(N5CCOCC5)[nH]c4=O)C3)ccc21 ZINC000019589310 210272109 /nfs/dbraw/zinc/27/21/09/210272109.db2.gz PDHQFGNTTDICFD-UHFFFAOYSA-N 1 1 395.507 1.960 40 10 GDCBMO Oc1ccccc1CN1CC2(C1)C[N@H+](Cc1ccccc1)C[C@@H]1C[C@@H](O)CN12 ZINC000514289128 560033203 /nfs/dbraw/zinc/03/32/03/560033203.db2.gz IDROKAOPXZACHA-LEWJYISDSA-N 1 1 379.504 1.898 40 10 biogenic,in-vitro GDCBMO C[Si]1(C)C[C@H](N(O)[N+](=O)[C@@H]2C[Si](C)(C)CC2[N+](=O)[O-])[C@@H]([N+](=O)[O-])C1 ZINC000225754583 531031537 /nfs/dbraw/zinc/03/15/37/531031537.db2.gz AYBPLNMNAVVSJR-TUHCZFAHSA-N 1 1 376.518 1.931 40 10 GDCBMO COc1ccc(N2CCC(O)(C[N@H+]3C[C@H]4CCCN4C[C@@H]3CCO)CC2)cc1 ZINC000585284758 570253878 /nfs/dbraw/zinc/25/38/78/570253878.db2.gz VQIXHIDIOMWXQW-UXHICEINSA-N 1 1 389.540 1.558 40 10 GDCBMO COc1ccc(N2CCC(O)(CN3C[C@H]4CCC[N@@H+]4C[C@@H]3CCO)CC2)cc1 ZINC000585284758 570253881 /nfs/dbraw/zinc/25/38/81/570253881.db2.gz VQIXHIDIOMWXQW-UXHICEINSA-N 1 1 389.540 1.558 40 10 GDCBMO COc1ccc(N2CCC(O)(CN3C[C@H]4CCC[N@H+]4C[C@@H]3CCO)CC2)cc1 ZINC000585284758 570253883 /nfs/dbraw/zinc/25/38/83/570253883.db2.gz VQIXHIDIOMWXQW-UXHICEINSA-N 1 1 389.540 1.558 40 10 GDCBMO Oc1ccc(CN2CC3(C2)C[N@@H+](Cc2ccccc2)C[C@@H]2COCCN23)cc1O ZINC000604382029 570353043 /nfs/dbraw/zinc/35/30/43/570353043.db2.gz ZRTMYJQXCLLCAL-HXUWFJFHSA-N 1 1 395.503 1.869 40 10 biogenic,in-vitro GDCBMO COc1ccc(N2CCC(O)(CN3C[C@H]4C[C@@H](O)C[N@H+]4C[C@@H]3C)CC2)cc1 ZINC000585282299 570250045 /nfs/dbraw/zinc/25/00/45/570250045.db2.gz DCBDCMLBJONYJY-QXAKKESOSA-N 1 1 375.513 1.166 40 10 GDCBMO COc1ccc(N2CCC(O)(C[N@@H+]3C[C@H]4C[C@@H](O)CN4C[C@@H]3C)CC2)cc1 ZINC000585282299 570250046 /nfs/dbraw/zinc/25/00/46/570250046.db2.gz DCBDCMLBJONYJY-QXAKKESOSA-N 1 1 375.513 1.166 40 10 GDCBMO COc1ccc(N2CCC(O)(C[N@H+]3C[C@H]4C[C@@H](O)CN4C[C@@H]3C)CC2)cc1 ZINC000585282299 570250048 /nfs/dbraw/zinc/25/00/48/570250048.db2.gz DCBDCMLBJONYJY-QXAKKESOSA-N 1 1 375.513 1.166 40 10 GDCBMO COc1ccc(N2CCN(C(=O)C[C@H]3[NH2+][C@H]4CCCC[C@@H]4NC3=O)CC2)cc1 ZINC000004079757 570356660 /nfs/dbraw/zinc/35/66/60/570356660.db2.gz WWOXUPFIGQWPHZ-GBESFXJTSA-N 1 1 386.496 1.133 40 10 GDCBMO CC(NCCC[NH+]1CCOCC1)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000103916573 527539807 /nfs/dbraw/zinc/53/98/07/527539807.db2.gz AQGKEEYGKRDZDH-JXAWBTAJSA-N 1 1 387.440 1.903 40 10 GDCBMO C[Si]1(C)CC([N+](=O)[O-])[C@H]([N+](=O)N(O)[C@@H]2C[Si](C)(C)C[C@@H]2[N+](=O)[O-])C1 ZINC000225754607 531031951 /nfs/dbraw/zinc/03/19/51/531031951.db2.gz AYBPLNMNAVVSJR-VPXYTZIXSA-N 1 1 376.518 1.931 40 10 GDCBMO Cc1cc(N2CCOCC2)ccc1C[N@H+]1CCC[C@@H](c2nnc3n2CCNC3)C1 ZINC000019711048 571035260 /nfs/dbraw/zinc/03/52/60/571035260.db2.gz ABWSBKABXJQJBR-LJQANCHMSA-N 1 1 396.539 1.906 40 10 GDCBMO O=c1[nH]c(N2CCCC2)nc2c1CC[N@H+](Cc1ccc(N3CCOCC3)cc1)C2 ZINC000072347223 136168721 /nfs/dbraw/zinc/16/87/21/136168721.db2.gz QGVZQTOMTCUTNH-UHFFFAOYSA-N 1 1 395.507 1.765 40 10 GDCBMO O=c1[nH]c(N2CCCC2)nc2c1CC[N@@H+](Cc1ccc(N3CCOCC3)cc1)C2 ZINC000072347223 136168722 /nfs/dbraw/zinc/16/87/22/136168722.db2.gz QGVZQTOMTCUTNH-UHFFFAOYSA-N 1 1 395.507 1.765 40 10 GDCBMO CNC(=O)[C@]1(C)CCC[N@@H+](CC2(O)CCN(c3ccc(OC)cc3)CC2)C1 ZINC000585282318 570250126 /nfs/dbraw/zinc/25/01/26/570250126.db2.gz DMGFQLQKDGKZCA-HXUWFJFHSA-N 1 1 375.513 1.875 40 10 GDCBMO COc1ccc(N2CCC(O)(CN3C[C@@H]4C[C@@H](O)C[N@H+]4C[C@@H]3C)CC2)cc1 ZINC000585282302 570250135 /nfs/dbraw/zinc/25/01/35/570250135.db2.gz DCBDCMLBJONYJY-YTQUADARSA-N 1 1 375.513 1.166 40 10 GDCBMO COc1ccc(N2CCC(O)(C[N@@H+]3C[C@@H]4C[C@@H](O)CN4C[C@@H]3C)CC2)cc1 ZINC000585282302 570250136 /nfs/dbraw/zinc/25/01/36/570250136.db2.gz DCBDCMLBJONYJY-YTQUADARSA-N 1 1 375.513 1.166 40 10 GDCBMO COc1ccc(N2CCC(O)(C[N@H+]3C[C@@H]4C[C@@H](O)CN4C[C@@H]3C)CC2)cc1 ZINC000585282302 570250138 /nfs/dbraw/zinc/25/01/38/570250138.db2.gz DCBDCMLBJONYJY-YTQUADARSA-N 1 1 375.513 1.166 40 10 GDCBMO COc1ccc(N2CCN(C(=O)C[N@H+]3CCC[C@H]3Cn3cccn3)CC2)cc1 ZINC000019658025 571024398 /nfs/dbraw/zinc/02/43/98/571024398.db2.gz PUXLEVJQIRAKCX-IBGZPJMESA-N 1 1 383.496 1.705 40 10 GDCBMO C[NH+]1CCN(NC(=O)CN2C(=O)/C(=C\c3cccs3)SC2=S)CC1 ZINC000005376065 530538834 /nfs/dbraw/zinc/53/88/34/530538834.db2.gz WUTZJYLPRCHGPZ-FMIVXFBMSA-N 1 1 382.536 1.228 40 10 GDCBMO Oc1ccccc1CN1CC2(C1)C[N@H+](CCc1ccccc1)C[C@@H]1C[C@@H](O)CN12 ZINC000514289530 560032367 /nfs/dbraw/zinc/03/23/67/560032367.db2.gz NHXIZUWWJFKNTE-FCHUYYIVSA-N 1 1 393.531 1.940 40 10 biogenic,in-vitro GDCBMO CC(=O)NCCn1nc([C@H]2CC[N@@H+](Cc3cc(C)ccc3O)C2)c2nccnc21 ZINC000019133264 221398756 /nfs/dbraw/zinc/39/87/56/221398756.db2.gz ZZWOYSHEMXYXCX-INIZCTEOSA-N 1 1 394.479 1.966 40 10 GDCBMO CN1C(=O)/C(=C\c2ccc(C(=O)NN3CC[NH+](C)CC3)cc2)SC1=S ZINC000005552879 530539475 /nfs/dbraw/zinc/53/94/75/530539475.db2.gz LIVQPZVGEPWHHB-SDNWHVSQSA-N 1 1 376.507 1.410 40 10 GDCBMO C[NH+](C)CCCNC=C1C(=O)NC(=S)N(c2ccc(F)c(Cl)c2)C1=O ZINC000408552417 231058343 /nfs/dbraw/zinc/05/83/43/231058343.db2.gz TXTQDELDCYDBHM-LUAWRHEFSA-N 1 1 384.864 1.652 40 10 GDCBMO