smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)Cc1nccc(C(=O)[O-])n1 85801879 537912970 /nfs/dbraw/zinc/91/29/70/537912970.db2.gz GGPJHUOZEJLETP-UHFFFAOYSA-N 0 2 181.195 0.236 20 0 ACADLN Cc1nc(C[NH+](C)C)ncc1C(=O)[O-] 85800917 537915038 /nfs/dbraw/zinc/91/50/38/537915038.db2.gz RNATXNNYFAAOTP-UHFFFAOYSA-N 0 2 195.222 0.545 20 0 ACADLN Cn1cc[nH+]c1CC(F)(F)C(=O)[O-] 86749164 537933094 /nfs/dbraw/zinc/93/30/94/537933094.db2.gz XJSWOLGDHZDVKR-UHFFFAOYSA-N 0 2 190.149 0.683 20 0 ACADLN CC(=O)C=C(O)c1cn(C)nc1C 114420291 537969076 /nfs/dbraw/zinc/96/90/76/537969076.db2.gz YJFFJXCMAPSFCI-UHFFFAOYSA-N 0 2 180.207 0.890 20 0 ACADLN CCN1CC(=O)C(C(C)=O)=N1 115332487 537970682 /nfs/dbraw/zinc/97/06/82/537970682.db2.gz HBOXBGDCXUYWSY-UHFFFAOYSA-N 0 2 154.169 0.811 20 0 ACADLN Cc1nn2c3c(c(=O)nc2[nH]1)CCC3 129040064 537982683 /nfs/dbraw/zinc/98/26/83/537982683.db2.gz GVWMFHKCJYORCG-UHFFFAOYSA-N 0 2 190.206 0.215 20 0 ACADLN Nc1nc(C2CCCCC2)[nH]c(=O)n1 137381711 537989137 /nfs/dbraw/zinc/98/91/37/537989137.db2.gz KOCSZYCESNZWPQ-UHFFFAOYSA-N 0 2 194.238 0.795 20 0 ACADLN Nc1nc(CC2CCCC2)[nH]c(=O)n1 137392450 537989912 /nfs/dbraw/zinc/98/99/12/537989912.db2.gz RUCJAOBBHDOJIO-UHFFFAOYSA-N 0 2 194.238 0.480 20 0 ACADLN Cc1cc(-c2nc(N)[nH]c(=O)n2)co1 161900827 538064656 /nfs/dbraw/zinc/06/46/56/538064656.db2.gz JIGZFQDCJKAMEN-UHFFFAOYSA-N 0 2 192.178 0.316 20 0 ACADLN C[NH+](C)CC(F)(F)C(=O)[O-] 211891401 538187477 /nfs/dbraw/zinc/18/74/77/538187477.db2.gz YKQFAFDNQMKKST-UHFFFAOYSA-N 0 2 153.128 0.268 20 0 ACADLN O=C([O-])C(F)(F)Cn1cc[nH+]c1 212645129 538191473 /nfs/dbraw/zinc/19/14/73/538191473.db2.gz OPQHEIBPMVDIOE-UHFFFAOYSA-N 0 2 176.122 0.603 20 0 ACADLN O=C([O-])C(F)(F)C[NH+]1CCCC1 212791026 538191545 /nfs/dbraw/zinc/19/15/45/538191545.db2.gz RWHMKRUDZVVMOF-UHFFFAOYSA-N 0 2 179.166 0.802 20 0 ACADLN CCc1nn2c(CC)cc(=O)nc2[nH]1 229925695 538201558 /nfs/dbraw/zinc/20/15/58/538201558.db2.gz XQQYAZJBUBAWJF-UHFFFAOYSA-N 0 2 192.222 0.542 20 0 ACADLN O=C([O-])c1cn([C@@H]2CCCOC2)c[nH+]1 300995676 538297000 /nfs/dbraw/zinc/29/70/00/538297000.db2.gz WHDAZTCMMJUZDS-SSDOTTSWSA-N 0 2 196.206 0.933 20 0 ACADLN Cc1cnc(C[NH+](C)C)nc1C(=O)[O-] 300941313 538297939 /nfs/dbraw/zinc/29/79/39/538297939.db2.gz NUGNAXTUQUKWNW-UHFFFAOYSA-N 0 2 195.222 0.545 20 0 ACADLN O=C([O-])c1cn([C@H]2CCCOC2)c[nH+]1 300995679 538298286 /nfs/dbraw/zinc/29/82/86/538298286.db2.gz WHDAZTCMMJUZDS-ZETCQYMHSA-N 0 2 196.206 0.933 20 0 ACADLN CCc1nn2cc(OC)c(=O)nc2[nH]1 306163534 538299297 /nfs/dbraw/zinc/29/92/97/538299297.db2.gz AFFGELCMDJWFMU-UHFFFAOYSA-N 0 2 194.194 0.401 20 0 ACADLN COc1cc[nH+]cc1[S@](=O)[O-] 306833482 538310913 /nfs/dbraw/zinc/31/09/13/538310913.db2.gz PVRPPTYQVYHJRZ-UHFFFAOYSA-N 0 2 173.193 0.671 20 0 ACADLN CC1C[NH+](CC(F)(F)C(=O)[O-])C1 307159444 538313295 /nfs/dbraw/zinc/31/32/95/538313295.db2.gz CHHULAUNJFBXKK-UHFFFAOYSA-N 0 2 179.166 0.658 20 0 ACADLN CCn1c[nH+]c([S@](=O)[O-])c1 307239285 538314697 /nfs/dbraw/zinc/31/46/97/538314697.db2.gz PKCNJBJDPLQVIV-UHFFFAOYSA-N 0 2 160.198 0.484 20 0 ACADLN CCCC1(c2nc(N)nc(=O)[nH]2)CC1 307487923 538317582 /nfs/dbraw/zinc/31/75/82/538317582.db2.gz DKKFLWTUNKTUCL-UHFFFAOYSA-N 0 2 194.238 0.991 20 0 ACADLN CN(Cc1n[nH]c(=O)[nH]1)CC(F)F 379407224 538401494 /nfs/dbraw/zinc/40/14/94/538401494.db2.gz YJDSZRFCACLWLH-UHFFFAOYSA-N 0 2 192.169 0.207 20 0 ACADLN CCCc1cc(=O)nc2[nH]c(C)nn12 228305145 541319788 /nfs/dbraw/zinc/31/97/88/541319788.db2.gz NVHWHQMUGWSGML-UHFFFAOYSA-N 0 2 192.222 0.679 20 0 ACADLN CCc1cn(CC(=O)[O-])c[nH+]1 77260772 949002601 /nfs/dbraw/zinc/00/26/01/949002601.db2.gz VOSQEBVHMFGUAW-UHFFFAOYSA-N 0 2 154.169 0.530 20 0 ACADLN COc1c(C)n2nc(C)[nH]c2nc1=O 307679217 541331510 /nfs/dbraw/zinc/33/15/10/541331510.db2.gz LWDXCNTZCKISHP-UHFFFAOYSA-N 0 2 194.194 0.455 20 0 ACADLN CC(C)([NH2+]Cc1ncccn1)C(=O)[O-] 83644168 949033333 /nfs/dbraw/zinc/03/33/33/949033333.db2.gz GWXJLZFEIPIVJP-UHFFFAOYSA-N 0 2 195.222 0.429 20 0 ACADLN Cc1cnc(C[NH2+][C@H](C)C(=O)[O-])o1 231637267 949751261 /nfs/dbraw/zinc/75/12/61/949751261.db2.gz IFEWVPPRQNDWAF-ZCFIWIBFSA-N 0 2 184.195 0.546 20 0 ACADLN CC[C@H]([NH2+]Cc1ncc(C)o1)C(=O)[O-] 231641085 949751447 /nfs/dbraw/zinc/75/14/47/949751447.db2.gz ZZVZXZQRRBBVSA-ZETCQYMHSA-N 0 2 198.222 0.936 20 0 ACADLN CC[C@@H]([NH2+]Cc1ncc(C)o1)C(=O)[O-] 231641082 949752284 /nfs/dbraw/zinc/75/22/84/949752284.db2.gz ZZVZXZQRRBBVSA-SSDOTTSWSA-N 0 2 198.222 0.936 20 0 ACADLN C[C@@H]1CCC(=O)C[N@@H+]1CCC(=O)[O-] 1589300020 953686006 /nfs/dbraw/zinc/68/60/06/953686006.db2.gz QMSFMFJTFWKULW-SSDOTTSWSA-N 0 2 185.223 0.515 20 0 ACADLN C[C@@H]1CCC(=O)C[N@H+]1CCC(=O)[O-] 1589300020 953686017 /nfs/dbraw/zinc/68/60/17/953686017.db2.gz QMSFMFJTFWKULW-SSDOTTSWSA-N 0 2 185.223 0.515 20 0 ACADLN C[C@H]1CCC(=O)C[N@H+]1CCC(=O)[O-] 1589300022 953686124 /nfs/dbraw/zinc/68/61/24/953686124.db2.gz QMSFMFJTFWKULW-ZETCQYMHSA-N 0 2 185.223 0.515 20 0 ACADLN C[C@H]1CCC(=O)C[N@@H+]1CCC(=O)[O-] 1589300022 953686119 /nfs/dbraw/zinc/68/61/19/953686119.db2.gz QMSFMFJTFWKULW-ZETCQYMHSA-N 0 2 185.223 0.515 20 0 ACADLN CC(C)[C@@H]([NH2+]Cc1ncn[nH]1)C(=O)[O-] 693695882 954767418 /nfs/dbraw/zinc/76/74/18/954767418.db2.gz JFWCHQMZEXKPFQ-SSDOTTSWSA-N 0 2 198.226 0.004 20 0 ACADLN Cc1oncc1C[N@H+](C)CC(=O)[O-] 700776647 954873496 /nfs/dbraw/zinc/87/34/96/954873496.db2.gz NKDTZITZUZBWFX-UHFFFAOYSA-N 0 2 184.195 0.499 20 0 ACADLN Cc1oncc1C[N@@H+](C)CC(=O)[O-] 700776647 954873502 /nfs/dbraw/zinc/87/35/02/954873502.db2.gz NKDTZITZUZBWFX-UHFFFAOYSA-N 0 2 184.195 0.499 20 0 ACADLN Cc1cn[nH]c1C[NH+]1CC(C(=O)[O-])C1 715389019 955111616 /nfs/dbraw/zinc/11/16/16/955111616.db2.gz BUUHWMHNQBTZMO-UHFFFAOYSA-N 0 2 195.222 0.235 20 0 ACADLN Cc1nc(C)c(C[N@H+](C)CC(=O)[O-])o1 723627373 955202092 /nfs/dbraw/zinc/20/20/92/955202092.db2.gz QNXPXSBICVJXGR-UHFFFAOYSA-N 0 2 198.222 0.808 20 0 ACADLN Cc1nc(C)c(C[N@@H+](C)CC(=O)[O-])o1 723627373 955202100 /nfs/dbraw/zinc/20/21/00/955202100.db2.gz QNXPXSBICVJXGR-UHFFFAOYSA-N 0 2 198.222 0.808 20 0 ACADLN Cc1nocc1C[N@H+](C)CC(=O)[O-] 1594501844 955327867 /nfs/dbraw/zinc/32/78/67/955327867.db2.gz PCOCCJLGZLHDIE-UHFFFAOYSA-N 0 2 184.195 0.499 20 0 ACADLN Cc1nocc1C[N@@H+](C)CC(=O)[O-] 1594501844 955327882 /nfs/dbraw/zinc/32/78/82/955327882.db2.gz PCOCCJLGZLHDIE-UHFFFAOYSA-N 0 2 184.195 0.499 20 0 ACADLN COC[C@H]([NH2+]CC(=O)[O-])c1ccco1 1593957060 956440486 /nfs/dbraw/zinc/44/04/86/956440486.db2.gz KQQWTXPCMVHXFA-ZETCQYMHSA-N 0 2 199.206 0.641 20 0 ACADLN COC[C@@H]([NH2+]CC(=O)[O-])c1ccco1 1593957058 956440769 /nfs/dbraw/zinc/44/07/69/956440769.db2.gz KQQWTXPCMVHXFA-SSDOTTSWSA-N 0 2 199.206 0.641 20 0 ACADLN Nc1[nH+]cccc1CSCC(=O)[O-] 1594665098 956566925 /nfs/dbraw/zinc/56/69/25/956566925.db2.gz PONRYJNJRXYNFO-UHFFFAOYSA-N 0 2 198.247 0.982 20 0 ACADLN C[C@@H]1C(=O)CCC[N@H+]1CCC(=O)[O-] 1589259355 957025064 /nfs/dbraw/zinc/02/50/64/957025064.db2.gz PEODSDBFJLPMST-SSDOTTSWSA-N 0 2 185.223 0.515 20 0 ACADLN C[C@@H]1C(=O)CCC[N@@H+]1CCC(=O)[O-] 1589259355 957025079 /nfs/dbraw/zinc/02/50/79/957025079.db2.gz PEODSDBFJLPMST-SSDOTTSWSA-N 0 2 185.223 0.515 20 0 ACADLN C[C@H]1C(=O)CCC[N@H+]1CCC(=O)[O-] 1589259356 957025192 /nfs/dbraw/zinc/02/51/92/957025192.db2.gz PEODSDBFJLPMST-ZETCQYMHSA-N 0 2 185.223 0.515 20 0 ACADLN C[C@H]1C(=O)CCC[N@@H+]1CCC(=O)[O-] 1589259356 957025204 /nfs/dbraw/zinc/02/52/04/957025204.db2.gz PEODSDBFJLPMST-ZETCQYMHSA-N 0 2 185.223 0.515 20 0 ACADLN O=C([O-])CSCCn1cc[nH+]c1 20253562 957132948 /nfs/dbraw/zinc/13/29/48/957132948.db2.gz UBVOLMDLDJKRBQ-UHFFFAOYSA-N 0 2 186.236 0.701 20 0 ACADLN Cc1cc(C[N@H+](C)CC(=O)[O-])on1 35304176 572020269 /nfs/dbraw/zinc/02/02/69/572020269.db2.gz SMFGUBIGENMZLN-UHFFFAOYSA-N 0 2 184.195 0.499 20 0 ACADLN Cc1cc(C[N@@H+](C)CC(=O)[O-])on1 35304176 572020271 /nfs/dbraw/zinc/02/02/71/572020271.db2.gz SMFGUBIGENMZLN-UHFFFAOYSA-N 0 2 184.195 0.499 20 0 ACADLN COCC[C@H](C)[NH2+]Cc1c[nH+]c[nH]1 82394891 572024550 /nfs/dbraw/zinc/02/45/50/572024550.db2.gz RDUFZRSNUKKMLP-QMMMGPOBSA-N 0 2 183.255 0.924 20 0 ACADLN c1n[nH]c(C[NH2+]C[C@@H]2CCCOC2)n1 82581103 572062453 /nfs/dbraw/zinc/06/24/53/572062453.db2.gz STUKNOCCHVPSTA-QMMMGPOBSA-N 0 2 196.254 0.321 20 0 ACADLN Cc1nc(=NC[C@@H]2CC[N@H+]2C)s[n-]1 642874360 757281826 /nfs/dbraw/zinc/28/18/26/757281826.db2.gz PQOLIPMPQBISGA-ZETCQYMHSA-N 0 2 198.295 0.384 20 0 ACADLN Cc1nc(=NC[C@@H]2CC[N@@H+]2C)s[n-]1 642874360 757281844 /nfs/dbraw/zinc/28/18/44/757281844.db2.gz PQOLIPMPQBISGA-ZETCQYMHSA-N 0 2 198.295 0.384 20 0 ACADLN Cc1nc(=NC[C@H]2CC[N@H+]2C)s[n-]1 642874359 757286911 /nfs/dbraw/zinc/28/69/11/757286911.db2.gz PQOLIPMPQBISGA-SSDOTTSWSA-N 0 2 198.295 0.384 20 0 ACADLN Cc1nc(=NC[C@H]2CC[N@@H+]2C)s[n-]1 642874359 757286935 /nfs/dbraw/zinc/28/69/35/757286935.db2.gz PQOLIPMPQBISGA-SSDOTTSWSA-N 0 2 198.295 0.384 20 0 ACADLN COCC[N@H+](CCF)[C@H](C)C(=O)[O-] 697268922 757423915 /nfs/dbraw/zinc/42/39/15/757423915.db2.gz ILDGTTYGSGTIEN-SSDOTTSWSA-N 0 2 193.218 0.377 20 0 ACADLN COCC[N@@H+](CCF)[C@H](C)C(=O)[O-] 697268922 757423924 /nfs/dbraw/zinc/42/39/24/757423924.db2.gz ILDGTTYGSGTIEN-SSDOTTSWSA-N 0 2 193.218 0.377 20 0 ACADLN COCC[N@H+](CCF)[C@@H](C)C(=O)[O-] 697268928 757423950 /nfs/dbraw/zinc/42/39/50/757423950.db2.gz ILDGTTYGSGTIEN-ZETCQYMHSA-N 0 2 193.218 0.377 20 0 ACADLN COCC[N@@H+](CCF)[C@@H](C)C(=O)[O-] 697268928 757423963 /nfs/dbraw/zinc/42/39/63/757423963.db2.gz ILDGTTYGSGTIEN-ZETCQYMHSA-N 0 2 193.218 0.377 20 0 ACADLN O=C([O-])CCNc1cc[nH+]cc1F 699681065 757471359 /nfs/dbraw/zinc/47/13/59/757471359.db2.gz GKOSUFMRHLCWHN-UHFFFAOYSA-N 0 2 184.170 0.529 20 0 ACADLN CC[C@@H](Nc1cc[nH+]cc1F)C(=O)[O-] 699683118 757471389 /nfs/dbraw/zinc/47/13/89/757471389.db2.gz YDUGIUGPYBRUCY-SSDOTTSWSA-N 0 2 198.197 0.918 20 0 ACADLN CC[C@H](Nc1cc[nH+]cc1F)C(=O)[O-] 699683120 757471599 /nfs/dbraw/zinc/47/15/99/757471599.db2.gz YDUGIUGPYBRUCY-ZETCQYMHSA-N 0 2 198.197 0.918 20 0 ACADLN C[C@@H](CNc1cc[nH+]cc1F)C(=O)[O-] 699680826 757472824 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0.301 20 0 ACADLN CCc1nocc1C[N@H+](C)CC(=O)[O-] 1118566559 757699904 /nfs/dbraw/zinc/69/99/04/757699904.db2.gz MWAPUTTYCAPNTL-UHFFFAOYSA-N 0 2 198.222 0.753 20 0 ACADLN CCc1nocc1C[N@@H+](C)CC(=O)[O-] 1118566559 757699926 /nfs/dbraw/zinc/69/99/26/757699926.db2.gz MWAPUTTYCAPNTL-UHFFFAOYSA-N 0 2 198.222 0.753 20 0 ACADLN C[C@@H]1C[N@H+](CCF)C[C@@H](C(=O)[O-])O1 1118953971 757720541 /nfs/dbraw/zinc/72/05/41/757720541.db2.gz LKDGBTPHLRESFI-RQJHMYQMSA-N 0 2 191.202 0.130 20 0 ACADLN C[C@@H]1C[N@@H+](CCF)C[C@@H](C(=O)[O-])O1 1118953971 757720557 /nfs/dbraw/zinc/72/05/57/757720557.db2.gz LKDGBTPHLRESFI-RQJHMYQMSA-N 0 2 191.202 0.130 20 0 ACADLN C=CC(=O)NCCc1n[nH]c(=S)o1 1120458796 757808253 /nfs/dbraw/zinc/80/82/53/757808253.db2.gz BBNZAQZTEFOFBN-UHFFFAOYSA-N 0 2 199.235 0.203 20 0 ACADLN Cc1cnc(C[N@@H+](C)[C@@H](C)C(=O)[O-])o1 308489043 573070771 /nfs/dbraw/zinc/07/07/71/573070771.db2.gz AVZQBLOJUQWTKD-ZETCQYMHSA-N 0 2 198.222 0.888 20 0 ACADLN Cc1cnc(C[N@H+](C)[C@@H](C)C(=O)[O-])o1 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