smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C=CC(=O)c2c([O-])[nH]c(=O)[n-]c2=O)cc1 ZINC000096447547 623315722 /nfs/dbraw/zinc/31/57/22/623315722.db2.gz LKNROJMSZRQDJD-DAXSKMNVSA-N -2 3 288.259 0.674 10 30 CCEEHL CCOc1cc(CN=Nc2nn[n-]n2)cc([N+](=O)[O-])c1[O-] ZINC000036729124 348169331 /nfs/dbraw/zinc/16/93/31/348169331.db2.gz ZZIBAUGLYIFGEA-VZUCSPMQSA-N -2 3 293.243 0.658 10 30 CCEEHL C[C@H](NC(=O)[C@@H](CC(=O)N[O-])Cc1ccccc1)C(=O)[O-] ZINC000006020153 170169284 /nfs/dbraw/zinc/16/92/84/170169284.db2.gz OJCFZTVYDSKXNM-GXSJLCMTSA-N -2 3 294.307 0.330 10 30 in-vivo CCEEHL O=C([O-])[C@H]1C[C@@H](/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC000703468477 954912759 /nfs/dbraw/zinc/91/27/59/954912759.db2.gz VSDHAUZIYYNFRU-OCAPTIKFSA-N -2 3 280.305 0.588 10 30 CCEEHL O=C(/C=C/c1ccco1)c1c([O-])[n-]c(=O)sc1=O ZINC000020803259 171273253 /nfs/dbraw/zinc/27/32/53/171273253.db2.gz JMXFKVDGAYJSHO-ONEGZZNKSA-N -2 3 265.246 0.991 10 30 CCEEHL C=CC[C@@H]([N-]S(=O)(=O)c1cncc(F)c1)C(=O)[O-] ZINC000161273873 544705856 /nfs/dbraw/zinc/70/58/56/544705856.db2.gz OELIXKKEGIEYPB-SECBINFHSA-N -2 3 274.273 0.528 10 30 CCEEHL C=CC[C@@H]([N-]S(=O)(=O)c1ccc(C#N)s1)C(=O)[O-] ZINC000230326469 352111871 /nfs/dbraw/zinc/11/18/71/352111871.db2.gz PXZAZYLDMKIEIP-MRVPVSSYSA-N -2 3 286.334 0.927 10 30 CCEEHL N#Cc1ccc(Cl)cc1S(=O)(=O)[N-]CCC(=O)[O-] ZINC000037418963 173196048 /nfs/dbraw/zinc/19/60/48/173196048.db2.gz BKEDNMPULJHQIP-UHFFFAOYSA-N -2 3 288.712 0.965 10 30 CCEEHL C=CC(C)(C)CC[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-] ZINC000629333056 369632142 /nfs/dbraw/zinc/63/21/42/369632142.db2.gz WPTXBMFNZQCEGB-UHFFFAOYSA-N -2 3 287.341 0.989 10 30 CCEEHL Cc1nn(C)cc1/C=C\C(=O)c1c([O-])[n-]c(=O)sc1=O ZINC000096569105 633558529 /nfs/dbraw/zinc/55/85/29/633558529.db2.gz LVKVDBBRXHQIPT-ARJAWSKDSA-N -2 3 293.304 0.440 10 30 CCEEHL C#CCC[C@H](O)C[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000717941518 977925265 /nfs/dbraw/zinc/92/52/65/977925265.db2.gz FRLYZLJFFOPHRX-VIFPVBQESA-N -2 3 287.293 0.030 10 30 CCEEHL C=CC[C@@H]([N-]S(=O)(=O)c1c[nH]c(C)n1)C(=O)[O-] ZINC000161291423 544705188 /nfs/dbraw/zinc/70/51/88/544705188.db2.gz FRYUWOHYIUSZQN-SSDOTTSWSA-N -2 3 259.287 0.026 10 30 CCEEHL N#CCCCC[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000694183659 976676200 /nfs/dbraw/zinc/67/62/00/976676200.db2.gz PQLUXNWREBMJBN-UHFFFAOYSA-N -2 3 272.282 0.950 10 30 CCEEHL O=C(CO[C@@H](c1ccccc1)P(=O)([O-])[O-])N[O-] ZINC000095556764 185008958 /nfs/dbraw/zinc/00/89/58/185008958.db2.gz DJJLIOLSYJHFLV-SECBINFHSA-N -3 3 261.170 0.385 10 30 CCEEHL C[C@H](NC(=O)[C@H](CC(=O)N[O-])Cc1ccccc1)C(=O)[O-] ZINC000013508164 348027536 /nfs/dbraw/zinc/02/75/36/348027536.db2.gz OJCFZTVYDSKXNM-ONGXEEELSA-N -2 3 294.307 0.330 10 30 in-vivo CCEEHL C#C[C@H]([N-]S(=O)(=O)c1cc(C(=O)[O-])co1)C(C)C ZINC000710610372 977515356 /nfs/dbraw/zinc/51/53/56/977515356.db2.gz XHTYVFGLFFEOSW-VIFPVBQESA-N -2 3 271.294 0.914 10 30 CCEEHL CCn1ccc(/C=C\C(=O)c2c([O-])[n-]c(=O)sc2=O)n1 ZINC000096569106 633558418 /nfs/dbraw/zinc/55/84/18/633558418.db2.gz MBHFAUKPOJPCIU-ARJAWSKDSA-N -2 3 293.304 0.615 10 30 CCEEHL N#Cc1cc(F)cc([N-]S(=O)(=O)CCC(=O)[O-])c1 ZINC000718563703 977974556 /nfs/dbraw/zinc/97/45/56/977974556.db2.gz FMFHZQIJCDGGRT-UHFFFAOYSA-N -2 3 272.257 0.914 10 30 CCEEHL C#CC[C@H]([N-]S(=O)(=O)c1cc(C)ccc1F)C(=O)[O-] ZINC000161254070 264280386 /nfs/dbraw/zinc/28/03/86/264280386.db2.gz RAZNWEPDRNXVLC-JTQLQIEISA-N -2 3 285.296 0.889 10 30 CCEEHL C[C@H](C#N)C[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000694210731 976682268 /nfs/dbraw/zinc/68/22/68/976682268.db2.gz QGFZREVLNRPOEP-ZCFIWIBFSA-N -2 3 258.255 0.416 10 30 CCEEHL C#CCCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000584607198 359180062 /nfs/dbraw/zinc/18/00/62/359180062.db2.gz GOALYXDOSUQIFK-UHFFFAOYSA-N -4 3 272.130 0.182 10 30 CCEEHL Cn1c2ccccc2c2c(C#N)c([O-])[n-]c(=O)c2c1=O ZINC000170624553 389457188 /nfs/dbraw/zinc/45/71/88/389457188.db2.gz YQXXZDYVCKWMLC-UHFFFAOYSA-N -2 3 267.244 0.909 10 30 CCEEHL O=C(/C=C/c1cccnc1)c1c([O-])[n-]c(=O)sc1=O ZINC000020804509 171273412 /nfs/dbraw/zinc/27/34/12/171273412.db2.gz QCZQHAQRRVKVDI-ONEGZZNKSA-N -2 3 276.273 0.793 10 30 CCEEHL O=P([O-])([O-])C(CSCCCS)P(=O)([O-])[O-] ZINC000142346875 350456962 /nfs/dbraw/zinc/45/69/62/350456962.db2.gz WLEJYCOZPCSSNA-UHFFFAOYSA-N -4 3 296.243 0.721 10 30 CCEEHL C=CC[C@H]([N-]S(=O)(=O)c1cncc(F)c1)C(=O)[O-] ZINC000161273752 544705764 /nfs/dbraw/zinc/70/57/64/544705764.db2.gz OELIXKKEGIEYPB-VIFPVBQESA-N -2 3 274.273 0.528 10 30 CCEEHL O=C(/C=C/c1ccccn1)c1c([O-])[n-]c(=O)sc1=O ZINC000020804507 171273400 /nfs/dbraw/zinc/27/34/00/171273400.db2.gz CPGZWFAPDOQQMC-SNAWJCMRSA-N -2 3 276.273 0.793 10 30 CCEEHL CC[C@@H](CC#N)[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000694182212 976676011 /nfs/dbraw/zinc/67/60/11/976676011.db2.gz BUXNBQJEURWWMC-QMMMGPOBSA-N -2 3 272.282 0.948 10 30 CCEEHL COc1cc(CN=Nc2nn[n-]n2)cc([N+](=O)[O-])c1[O-] ZINC000250283875 649757577 /nfs/dbraw/zinc/75/75/77/649757577.db2.gz PKEUFBJTDGMTMI-UHFFFAOYSA-N -2 3 279.216 0.268 10 30 CCEEHL C=CCSCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-] ZINC000231937762 352138771 /nfs/dbraw/zinc/13/87/71/352138771.db2.gz AGFRBKFIZYYFIK-UHFFFAOYSA-N -2 3 291.354 0.305 10 30 CCEEHL C#CC[C@H](COC)[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000716811714 977858177 /nfs/dbraw/zinc/85/81/77/977858177.db2.gz OZSZKVODUCSGOF-MRVPVSSYSA-N -2 3 287.293 0.294 10 30 CCEEHL C#CC[C@@H]([N-]S(=O)(=O)c1cc(C)ccc1F)C(=O)[O-] ZINC000161254190 264280495 /nfs/dbraw/zinc/28/04/95/264280495.db2.gz RAZNWEPDRNXVLC-SNVBAGLBSA-N -2 3 285.296 0.889 10 30 CCEEHL Cc1cc(/C=C\C(=O)c2c([O-])[n-]c(=O)sc2=O)n(C)n1 ZINC000096569108 649819178 /nfs/dbraw/zinc/81/91/78/649819178.db2.gz WUXXRXDUSIMMAO-ARJAWSKDSA-N -2 3 293.304 0.440 10 30 CCEEHL C#CCC[C@@H](O)C[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000717941515 977925382 /nfs/dbraw/zinc/92/53/82/977925382.db2.gz FRLYZLJFFOPHRX-SECBINFHSA-N -2 3 287.293 0.030 10 30 CCEEHL Cc1n[n-]c(N/N=C/c2ccc(O)c([O-])c2)nc1=O ZINC000020933294 171281110 /nfs/dbraw/zinc/28/11/10/171281110.db2.gz SUOHMGFDQRWFJR-LFYBBSHMSA-N -2 3 261.241 0.331 10 30 CCEEHL O=P([O-])([O-])CCOCCOCCOCCS ZINC000309328445 354186285 /nfs/dbraw/zinc/18/62/85/354186285.db2.gz UBKOBPQABCOCDH-UHFFFAOYSA-N -2 3 274.275 0.144 10 30 CCEEHL O=C([O-])CC1CC(/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC000718059106 977937533 /nfs/dbraw/zinc/93/75/33/977937533.db2.gz UHWSUCOJJFTHON-UHFFFAOYSA-N -2 3 294.332 0.978 10 30 CCEEHL Cc1ncc(CO)c(/C=N/[C@@H](CCC(=O)[O-])C(=O)[O-])c1[O-] ZINC000002527979 347969080 /nfs/dbraw/zinc/96/90/80/347969080.db2.gz KDIGYCWRAAYWTQ-XSFFOXFNSA-N -3 3 296.279 0.325 10 30 CCEEHL C=CC[C@H]([N-]S(=O)(=O)c1ccc(C#N)s1)C(=O)[O-] ZINC000230326472 352111408 /nfs/dbraw/zinc/11/14/08/352111408.db2.gz PXZAZYLDMKIEIP-QMMMGPOBSA-N -2 3 286.334 0.927 10 30 CCEEHL C#CC[N-]S(=O)(=O)c1ccc(CC(=O)[O-])s1 ZINC000021516031 171312351 /nfs/dbraw/zinc/31/23/51/171312351.db2.gz RVQLXUKCEXYZJP-UHFFFAOYSA-N -2 3 259.308 0.287 10 30 CCEEHL C[C@H]1CC2=C(C(=O)c3c([O-])cc([O-])cc3C2=O)[C@@H](O)O1 ZINC000014767006 260083461 /nfs/dbraw/zinc/08/34/61/260083461.db2.gz NNXPHSFVRRTOJM-UWORMDEDSA-N -2 3 276.244 0.901 10 30 CCEEHL CCn1nccc1/C=C\C(=O)c1c([O-])[n-]c(=O)sc1=O ZINC000096569109 633558690 /nfs/dbraw/zinc/55/86/90/633558690.db2.gz FVJABEMIGLUGIX-ARJAWSKDSA-N -2 3 293.304 0.615 10 30 CCEEHL CC#CC[C@H](CO)[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000717773283 977917375 /nfs/dbraw/zinc/91/73/75/977917375.db2.gz BKPULYUYBMSAGN-MRVPVSSYSA-N -2 3 287.293 0.030 10 30 CCEEHL C#C[C@@H]([N-]S(=O)(=O)c1cc(C(=O)[O-])co1)C(C)C ZINC000710610368 977515124 /nfs/dbraw/zinc/51/51/24/977515124.db2.gz XHTYVFGLFFEOSW-SECBINFHSA-N -2 3 271.294 0.914 10 30 CCEEHL C=CCC[C@@H](CO)[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000694189440 976677798 /nfs/dbraw/zinc/67/77/98/976677798.db2.gz BAGLVWQJXYIGCF-VIFPVBQESA-N -2 3 289.309 0.583 10 30 CCEEHL C[C@@H](C#N)C[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000694210725 976682632 /nfs/dbraw/zinc/68/26/32/976682632.db2.gz QGFZREVLNRPOEP-LURJTMIESA-N -2 3 258.255 0.416 10 30 CCEEHL Cc1c(/C=C\C(=O)c2c([O-])[n-]c(=O)sc2=O)cnn1C ZINC000096569107 633558551 /nfs/dbraw/zinc/55/85/51/633558551.db2.gz QVTYUALPVFTJHI-ARJAWSKDSA-N -2 3 293.304 0.440 10 30 CCEEHL CC#CC[C@@H](CO)[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000717773296 977917178 /nfs/dbraw/zinc/91/71/78/977917178.db2.gz BKPULYUYBMSAGN-QMMMGPOBSA-N -2 3 287.293 0.030 10 30 CCEEHL CC[C@H](CC#N)[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000694182207 976676157 /nfs/dbraw/zinc/67/61/57/976676157.db2.gz BUXNBQJEURWWMC-MRVPVSSYSA-N -2 3 272.282 0.948 10 30 CCEEHL C[C@H]1CC2=C(C(=O)c3c([O-])cc([O-])cc3C2=O)[C@H](O)O1 ZINC000014767012 397374224 /nfs/dbraw/zinc/37/42/24/397374224.db2.gz NNXPHSFVRRTOJM-OVZGEXIGSA-N -2 3 276.244 0.901 10 30 in-vitro CCEEHL O=C(CO[C@H](c1ccccc1)P(=O)([O-])[O-])N[O-] ZINC000095556763 185008904 /nfs/dbraw/zinc/00/89/04/185008904.db2.gz DJJLIOLSYJHFLV-VIFPVBQESA-N -3 3 261.170 0.385 10 30 CCEEHL C=CCC[C@H](CO)[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000694189436 976677663 /nfs/dbraw/zinc/67/76/63/976677663.db2.gz BAGLVWQJXYIGCF-SECBINFHSA-N -2 3 289.309 0.583 10 30 CCEEHL C=CC[C@H]([N-]S(=O)(=O)c1c[nH]c(C)n1)C(=O)[O-] ZINC000161291323 544705356 /nfs/dbraw/zinc/70/53/56/544705356.db2.gz FRYUWOHYIUSZQN-ZETCQYMHSA-N -2 3 259.287 0.026 10 30 CCEEHL CN=C([S-])NN=Cc1cc([N+](=O)[O-])c([O-])cc1[O-] ZINC000001928095 289789544 /nfs/dbraw/zinc/78/95/44/289789544.db2.gz QAYCFUMGRPEIKV-NYYWCZLTSA-N -3 3 270.270 0.845 10 30 CCEEHL C#CC[C@@H](COC)[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000716811715 977858202 /nfs/dbraw/zinc/85/82/02/977858202.db2.gz OZSZKVODUCSGOF-QMMMGPOBSA-N -2 3 287.293 0.294 10 30 CCEEHL Cn1nccc1/C=C\C(=O)c1c([O-])[n-]c(=O)sc1=O ZINC000096569078 633558436 /nfs/dbraw/zinc/55/84/36/633558436.db2.gz OSNLJNYHKMVVTN-IHWYPQMZSA-N -2 3 279.277 0.132 10 30 CCEEHL CN=C([S-])NN=Cc1cc([N+](=O)[O-])c([O-])cc1[O-] ZINC000252477530 649826976 /nfs/dbraw/zinc/82/69/76/649826976.db2.gz QAYCFUMGRPEIKV-UHFFFAOYSA-N -3 3 270.270 0.845 10 30 CCEEHL C#CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000710670436 977518913 /nfs/dbraw/zinc/51/89/13/977518913.db2.gz OWLZKLUFPZPBIS-UHFFFAOYSA-N -2 3 257.267 0.668 10 30 CCEEHL