smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc[nH]c2c(Cl)c3nnn(O)c3cc12 ZINC000102926832 183318723 /nfs/dbraw/zinc/31/87/23/183318723.db2.gz BMOUNMBHBXOIAP-UHFFFAOYSA-N 0 2 236.618 1.104 1 0 BDAFLN C[C@H](Oc1ccc(Cn2cc[nH+]c2)cc1)C(=O)[O-] ZINC000036242031 177022510 /nfs/dbraw/zinc/02/25/10/177022510.db2.gz NWCMVIZBXFTGLL-JTQLQIEISA-N 0 2 246.266 1.783 1 0 BDAFLN C/C(=C/c1ccc(Cn2cc[nH+]c2)n1C)C(=O)[O-] ZINC000027995328 187255899 /nfs/dbraw/zinc/25/58/99/187255899.db2.gz MAZDPXWMWGESBD-YFHOEESVSA-N 0 2 245.282 1.758 1 0 BDAFLN C[C@@H](Oc1ccc(Cn2cc[nH+]c2)cc1)C(=O)[O-] ZINC000036242033 176004095 /nfs/dbraw/zinc/00/40/95/176004095.db2.gz NWCMVIZBXFTGLL-SNVBAGLBSA-N 0 2 246.266 1.783 1 0 BDAFLN C/C(=C\c1ccc(Cn2cc[nH+]c2)[nH]1)C(=O)[O-] ZINC000027989840 187255723 /nfs/dbraw/zinc/25/57/23/187255723.db2.gz MZMXUGVOKQXAHS-RMKNXTFCSA-N 0 2 231.255 1.747 1 0 BDAFLN CCOC(=O)c1nc(=O)c2c(C)csc2[nH]1 ZINC000039240749 170306766 /nfs/dbraw/zinc/30/67/66/170306766.db2.gz COPPXSKHTAHKTA-UHFFFAOYSA-N 0 2 238.268 1.882 1 0 BDAFLN Cc1cc2nc(-c3ccccc3)cc(=O)n2[nH]1 ZINC000104302862 178300369 /nfs/dbraw/zinc/30/03/69/178300369.db2.gz HHROHNILKCJWQG-UHFFFAOYSA-N 0 2 225.251 1.998 3 0 BDAFLN Cc1cc2nc(=O)n(C3CCCCC3)c(=O)n2[nH]1 ZINC000038302893 178301986 /nfs/dbraw/zinc/30/19/86/178301986.db2.gz FDPYXGVPHRWCLA-UHFFFAOYSA-N 0 2 248.286 1.410 1 0 BDAFLN C/C(=C\c1cc(Cn2cc[nH+]c2)n(C)c1)C(=O)[O-] ZINC000096942037 188147693 /nfs/dbraw/zinc/14/76/93/188147693.db2.gz AEJRHOOXNIAICQ-BJMVGYQFSA-N 0 2 245.282 1.758 1 0 BDAFLN S=c1nc(N2CCCCC2)c2c[nH]nc2[nH]1 ZINC000005973874 132317958 /nfs/dbraw/zinc/31/79/58/132317958.db2.gz BOOXRPKWYUWMCD-UHFFFAOYSA-N 0 2 235.316 1.632 1 0 BDAFLN S=c1nc2[nH]ncc2c(N2CCCCC2)[nH]1 ZINC000005973874 132317959 /nfs/dbraw/zinc/31/79/59/132317959.db2.gz BOOXRPKWYUWMCD-UHFFFAOYSA-N 0 2 235.316 1.632 1 0 BDAFLN COc1cc([C@@H]2OC(=O)NC2=O)c(C)cc1F ZINC000027861352 175014879 /nfs/dbraw/zinc/01/48/79/175014879.db2.gz CAYHCTJEWLYKDU-VIFPVBQESA-N 0 2 239.202 1.450 1 0 BDAFLN CCOC(=O)c1c[nH]c2c(N)cccc2c1=O ZINC000026820621 170290101 /nfs/dbraw/zinc/29/01/01/170290101.db2.gz MWDVCRZYDCOMAK-UHFFFAOYSA-N 0 2 232.239 1.287 1 0 BDAFLN O=c1cc(N2CCOCC2)oc2cc(O)ccc12 ZINC000028529051 132333899 /nfs/dbraw/zinc/33/38/99/132333899.db2.gz ULTRFFGNTUDFJW-UHFFFAOYSA-N 0 2 247.250 1.335 1 0 in-vivo BDAFLN COc1cc2c(=O)ccoc2c(OC)c1O ZINC000033831708 560088719 /nfs/dbraw/zinc/08/87/19/560088719.db2.gz ANCHXLMTFNOVDK-UHFFFAOYSA-N 0 2 222.196 1.516 1 0 biogenic,in-vitro BDAFLN CN(C)C(=S)SCC1=CC(=O)OC1 ZINC000071342037 172392981 /nfs/dbraw/zinc/39/29/81/172392981.db2.gz JRPHSSCHGOSGJW-UHFFFAOYSA-N 0 2 217.315 1.049 1 0 BDAFLN Cc1cc(O)cc2oc(C[C@@H](C)O)cc(=O)c12 ZINC000013311795 178199607 /nfs/dbraw/zinc/19/96/07/178199607.db2.gz ZYCNQWOKCMJKEZ-MRVPVSSYSA-N 0 2 234.251 1.730 1 0 endogenous,in-man BDAFLN CC(=O)Cc1cc(=O)c2c(C)cc(O)cc2o1 ZINC000013311807 560214254 /nfs/dbraw/zinc/21/42/54/560214254.db2.gz JHELBXAAAYUKCT-UHFFFAOYSA-N 0 2 232.235 1.939 1 0 biogenic,in-vitro BDAFLN O=C1NC(=S)N=C1C1C(=O)Nc2ccccc21 ZINC000049542458 188299019 /nfs/dbraw/zinc/29/90/19/188299019.db2.gz LDKGWRNPHCOREJ-UHFFFAOYSA-N 0 2 245.263 1.077 1 0 BDAFLN CCc1ccc(OC)c([C@H]2OC(=O)NC2=O)c1 ZINC000027871266 171826562 /nfs/dbraw/zinc/82/65/62/171826562.db2.gz CXMVOEVWDIYGTI-SNVBAGLBSA-N 0 2 235.239 1.565 1 0 BDAFLN O=C(c1cc(O)ccc1O)c1c(O)cccc1O ZINC000095485902 290761003 /nfs/dbraw/zinc/76/10/03/290761003.db2.gz YYZAKQYFXDJLTA-UHFFFAOYSA-N 0 2 246.218 1.740 1 0 biogenic,in-vitro BDAFLN COc1cc([C@H]2OC(=O)NC2=O)c(C)cc1F ZINC000027861359 175018039 /nfs/dbraw/zinc/01/80/39/175018039.db2.gz CAYHCTJEWLYKDU-SECBINFHSA-N 0 2 239.202 1.450 1 0 BDAFLN CC(=O)Cc1cc(=O)c2c(O)cc(C)cc2o1 ZINC000014490939 188270013 /nfs/dbraw/zinc/27/00/13/188270013.db2.gz BLKGRMLONREVIT-UHFFFAOYSA-N 0 2 232.235 1.939 1 0 BDAFLN Cc1cc(O)cc2oc(C[C@H](C)O)cc(=O)c12 ZINC000013311797 178199794 /nfs/dbraw/zinc/19/97/94/178199794.db2.gz ZYCNQWOKCMJKEZ-QMMMGPOBSA-N 0 2 234.251 1.730 1 0 endogenous,in-man BDAFLN CC(=O)CC(C)(C)n1c[nH+]c(/C=C/C(=O)[O-])c1 ZINC000034239341 188255487 /nfs/dbraw/zinc/25/54/87/188255487.db2.gz LVWYJBNMIMPTHU-SNAWJCMRSA-N 0 2 236.271 1.695 1 0 BDAFLN CCc1ccc2c(c1)[nH]c(=O)c(=O)cc2O ZINC000013760366 188280150 /nfs/dbraw/zinc/28/01/50/188280150.db2.gz FPLGJFSMGRDPES-UHFFFAOYSA-N 0 2 217.224 1.156 1 0 in-vivo BDAFLN CCOC(=O)c1c[nH]c2c(N)cc(C)cc2c1=O ZINC000026820617 170289589 /nfs/dbraw/zinc/28/95/89/170289589.db2.gz QTYHNIMTNHFQRI-UHFFFAOYSA-N 0 2 246.266 1.595 1 0 BDAFLN CCOC(=O)Cc1nnc2oc(O)cc(C)c1-2 ZINC000100937272 170237065 /nfs/dbraw/zinc/23/70/65/170237065.db2.gz FUDZKXJWBUJZMN-UHFFFAOYSA-N 0 2 236.227 1.294 1 0 BDAFLN CCCCc1c(=O)nc2sccn2c1O ZINC000008691836 169018130 /nfs/dbraw/zinc/01/81/30/169018130.db2.gz OBMPYCGHEJMEGU-UHFFFAOYSA-N 0 2 224.285 1.804 3 0 BDAFLN O=C([O-])[C@@H](CO)CCCCCCn1cc[nH+]c1 ZINC000036242079 182500337 /nfs/dbraw/zinc/50/03/37/182500337.db2.gz DZCHDHYTGXLJIA-LLVKDONJSA-N 0 2 240.303 1.527 1 0 BDAFLN CCCCc1nn2c(nc(=O)cc2O)s1 ZINC000104079482 169027241 /nfs/dbraw/zinc/02/72/41/169027241.db2.gz MNXKCSFQZMKTGT-UHFFFAOYSA-N 0 2 225.273 1.199 1 0 BDAFLN Cc1cccc2c(=O)c(-c3nn[nH]n3)c[nH]c12 ZINC000095213989 179207813 /nfs/dbraw/zinc/20/78/13/179207813.db2.gz KZVBRHAMYNZDQA-UHFFFAOYSA-N 0 2 227.227 1.017 1 0 BDAFLN O=c1cc(O)n2ncc(-c3cccnc3)c2[nH]1 ZINC000071475495 183260489 /nfs/dbraw/zinc/26/04/89/183260489.db2.gz GSWVYYXDNVSEAU-UHFFFAOYSA-N 0 2 228.211 1.203 1 0 BDAFLN CCn1cc(C(=O)O)c(=O)c2cc(N)c(C)nc21 ZINC000027323544 172157174 /nfs/dbraw/zinc/15/71/74/172157174.db2.gz MSYGBTZINHBMCG-UHFFFAOYSA-N 0 2 247.254 1.005 1 0 BDAFLN