smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=N[O-])C1C(=O)CC(C)(C)CC1=O 16739557 572077805 /nfs/dbraw/zinc/07/78/05/572077805.db2.gz VEWVFNGNIGXFOU-IZZDOVSWSA-N -1 3 197.234 2.038 40 30 AEEBHM C/C(=N\N)c1cc(Cl)c(C)cc1[O-] 306245707 1188797135 /nfs/dbraw/zinc/79/71/35/1188797135.db2.gz WFPJVHDJDDFPCJ-WUXMJOGZSA-N -1 3 198.653 2.037 40 30 AEEBHM Cc1cc(C#N)c([O-])c2c1CCC2 157691 342929308 /nfs/dbraw/zinc/92/93/08/342929308.db2.gz SUNGPCACCUIUQE-UHFFFAOYSA-N -1 3 173.215 2.061 40 30 AEEBHM CCC(=O)/C=C\c1ccccc1[O-] 17354510 343046441 /nfs/dbraw/zinc/04/64/41/343046441.db2.gz XBLWZVSUHRIEPQ-FPLPWBNLSA-N -1 3 176.215 2.385 40 30 AEEBHM C[C@H]1C[C@H]1c1ccc(/C=N/[O-])o1 58659973 343341210 /nfs/dbraw/zinc/34/12/10/343341210.db2.gz VZUDSGVZOPMZEU-HDHNCBKCSA-N -1 3 165.192 2.211 40 30 AEEBHM C#CCCCCCCCCC(=O)N[O-] 5220173 166016010 /nfs/dbraw/zinc/01/60/10/166016010.db2.gz VFVVELWZPKKUJY-UHFFFAOYSA-N -1 3 197.278 2.246 40 30 AEEBHM C/C(=N/[O-])c1ccc(/C(C)=N\O)cc1 101671856 166052806 /nfs/dbraw/zinc/05/28/06/166052806.db2.gz ZTPGKYXCUIPQGC-OXAWKVHCSA-N -1 3 192.218 2.083 40 30 AEEBHM C/C(=N/[O-])c1ccc(F)cc1 100067403 166052967 /nfs/dbraw/zinc/05/29/67/166052967.db2.gz YPFOSEYKSLTSSF-POHAHGRESA-N -1 3 153.156 2.024 40 30 AEEBHM C/C(=N/[O-])c1ccc(/C(C)=N/O)cc1 101671853 166053794 /nfs/dbraw/zinc/05/37/94/166053794.db2.gz ZTPGKYXCUIPQGC-NTLHZVPKSA-N -1 3 192.218 2.083 40 30 AEEBHM C/C(=N/O)c1ccc(/C(C)=N/[O-])cc1 101671853 166053796 /nfs/dbraw/zinc/05/37/96/166053796.db2.gz ZTPGKYXCUIPQGC-NTLHZVPKSA-N -1 3 192.218 2.083 40 30 AEEBHM C/C(=N/[O-])c1cccc2cnccc12 72207097 166053975 /nfs/dbraw/zinc/05/39/75/166053975.db2.gz LRVNMUDSZNACEM-JYRVWZFOSA-N -1 3 186.214 2.433 40 30 AEEBHM C/C(=N\[O-])c1ccc(Cl)c(N)c1 159831 166054022 /nfs/dbraw/zinc/05/40/22/166054022.db2.gz FKXPQQKYWYLPDV-VZUCSPMQSA-N -1 3 184.626 2.120 40 30 AEEBHM C/C(=N\[O-])c1ccc(/C(C)=N/O)cc1 16951323 166054307 /nfs/dbraw/zinc/05/43/07/166054307.db2.gz ZTPGKYXCUIPQGC-MKICQXMISA-N -1 3 192.218 2.083 40 30 AEEBHM C=CC(=O)c1cc(C)c([O-])c(C)c1 1680941 166159629 /nfs/dbraw/zinc/15/96/29/166159629.db2.gz CJATWLDWROCFNW-UHFFFAOYSA-N -1 3 176.215 2.378 40 30 AEEBHM C=CC(=O)c1c(C)cc([O-])cc1C 1680942 166159776 /nfs/dbraw/zinc/15/97/76/166159776.db2.gz DGQZNRVSAYSHJJ-UHFFFAOYSA-N -1 3 176.215 2.378 40 30 AEEBHM C=CCOc1ccc(/C=N/[O-])cc1 101385340 166196757 /nfs/dbraw/zinc/19/67/57/166196757.db2.gz GYEZCKVBVYAGCR-DHZHZOJOSA-N -1 3 177.203 2.060 40 30 AEEBHM C=CCSc1cc(C)nc(=S)[n-]1 6826164 166199095 /nfs/dbraw/zinc/19/90/95/166199095.db2.gz STINXRUIVMZSMS-UHFFFAOYSA-N -1 3 198.316 2.352 40 30 AEEBHM C=C[C@@H](C)c1cccc(C=O)c1[O-] 2048421 166213281 /nfs/dbraw/zinc/21/32/81/166213281.db2.gz QHVIESXWEVIHFD-MRVPVSSYSA-N -1 3 176.215 2.494 40 30 AEEBHM C=C[C@H](C)c1cccc(C=O)c1[O-] 1664934 166219421 /nfs/dbraw/zinc/21/94/21/166219421.db2.gz QHVIESXWEVIHFD-QMMMGPOBSA-N -1 3 176.215 2.494 40 30 AEEBHM C=Cc1cccc(/C=N/[O-])c1 83301984 166223124 /nfs/dbraw/zinc/22/31/24/166223124.db2.gz DIHJZLCCPDZBAK-JXMROGBWSA-N -1 3 147.177 2.138 40 30 AEEBHM CC(=N[O-])C(C)N=Nc1ccccc1 19143824 166230024 /nfs/dbraw/zinc/23/00/24/166230024.db2.gz HBVJDQXHKIWESL-BLTLMDCKSA-N -1 3 191.234 2.325 40 30 AEEBHM CC(=N[O-])c1ccc(F)cc1 252370171 166230403 /nfs/dbraw/zinc/23/04/03/166230403.db2.gz YPFOSEYKSLTSSF-UHFFFAOYSA-N -1 3 153.156 2.024 40 30 AEEBHM CC(=O)N([O-])c1ccc(Cl)cc1 1570403 166256146 /nfs/dbraw/zinc/25/61/46/166256146.db2.gz CDIAYJXLIMKAJJ-UHFFFAOYSA-N -1 3 185.610 2.082 40 30 AEEBHM CCCOc1ccc(C#N)c([O-])c1 72219810 167019071 /nfs/dbraw/zinc/01/90/71/167019071.db2.gz BVBFPXGAABSVJP-UHFFFAOYSA-N -1 3 177.203 2.053 40 30 AEEBHM CCCc1ccc(/C=N/[O-])o1 196589830 167104666 /nfs/dbraw/zinc/10/46/66/167104666.db2.gz AVOYHKBFKJUQDA-RMKNXTFCSA-N -1 3 153.181 2.040 40 30 AEEBHM CCOP(=O)(OCC)/C(C)=N/[O-] 17430602 167399022 /nfs/dbraw/zinc/39/90/22/167399022.db2.gz RCXXELSBQJKDTQ-VOTSOKGWSA-N -1 3 195.155 2.060 40 30 AEEBHM COc1ccc(/C(C)=N/[O-])cc1F 30823058 168242536 /nfs/dbraw/zinc/24/25/36/168242536.db2.gz FUDBLEQKTNHFJK-IZZDOVSWSA-N -1 3 183.182 2.033 40 30 AEEBHM N#Cc1cc2ccc([O-])cc2o1 39136307 169117945 /nfs/dbraw/zinc/11/79/45/169117945.db2.gz RJEXWPAKADEJBS-UHFFFAOYSA-N -1 3 159.144 2.010 40 30 AEEBHM N#Cc1cc(OCC2CC2)ccc1[O-] 95721251 169118137 /nfs/dbraw/zinc/11/81/37/169118137.db2.gz JWXAJFQPWNWTBL-UHFFFAOYSA-N -1 3 189.214 2.053 40 30 AEEBHM N#Cc1cc([O-])c2ccccc2c1 71256876 169118928 /nfs/dbraw/zinc/11/89/28/169118928.db2.gz LYZCKRNGGORSTQ-UHFFFAOYSA-N -1 3 169.183 2.417 40 30 AEEBHM N#Cc1cc([O-])cc2ccccc12 71256812 169118990 /nfs/dbraw/zinc/11/89/90/169118990.db2.gz HKOGGJDYHCNTIY-UHFFFAOYSA-N -1 3 169.183 2.417 40 30 AEEBHM N#Cc1cccc2c([O-])cccc12 34754095 169125719 /nfs/dbraw/zinc/12/57/19/169125719.db2.gz DAWMAWYJUCCMHQ-UHFFFAOYSA-N -1 3 169.183 2.417 40 30 AEEBHM N#Cc1cccc2ccc([O-])cc12 2509475 169125748 /nfs/dbraw/zinc/12/57/48/169125748.db2.gz UDGWTXRLMHXQKB-UHFFFAOYSA-N -1 3 169.183 2.417 40 30 in-vitro AEEBHM N#Cc1cccc2cccc([O-])c12 71256685 169125999 /nfs/dbraw/zinc/12/59/99/169125999.db2.gz IJRMVHNNIXIBOI-UHFFFAOYSA-N -1 3 169.183 2.417 40 30 AEEBHM [O-]/N=C\c1cc(Cl)nc(Cl)c1 4695229 169315579 /nfs/dbraw/zinc/31/55/79/169315579.db2.gz KYCMTKGZRVUCGM-OQFOIZHKSA-N -1 3 191.017 2.197 40 30 AEEBHM [O-]/N=C\c1ccc2cccc(F)c2n1 72221181 169315643 /nfs/dbraw/zinc/31/56/43/169315643.db2.gz UAFYKUGGXRDLHJ-SDQBBNPISA-N -1 3 190.177 2.182 40 30 AEEBHM O=C1C=C/C(=N/[O-])C=C1c1ccccc1 22114754 169367020 /nfs/dbraw/zinc/36/70/20/169367020.db2.gz KYUXQFWLNBQMGH-RAXLEYEMSA-N -1 3 199.209 2.039 40 30 AEEBHM [O-]N=Cc1cc(Cl)nc(Cl)c1 255004034 169441745 /nfs/dbraw/zinc/44/17/45/169441745.db2.gz KYCMTKGZRVUCGM-UHFFFAOYSA-N -1 3 191.017 2.197 40 30 AEEBHM N#CC=C([O-])c1cc(F)c(F)c(F)c1 4290162 171011673 /nfs/dbraw/zinc/01/16/73/171011673.db2.gz BRAUWLHJOAFANC-UHFFFAOYSA-N -1 3 199.131 2.200 40 30 AEEBHM N#CC(=S)[N-]c1ccc(F)cc1 6512096 171020655 /nfs/dbraw/zinc/02/06/55/171020655.db2.gz BRBRUGYQTAGYPY-UHFFFAOYSA-N -1 3 180.207 2.089 40 30 AEEBHM CCCCCC(=N/[O-])/C(C)=N/O 18096881 171032575 /nfs/dbraw/zinc/03/25/75/171032575.db2.gz QWZWEPGZEVKURL-ZWOQCJTASA-N -1 3 172.228 2.247 40 30 AEEBHM CCCCCC(=N/O)/C(C)=N/[O-] 18096881 171032577 /nfs/dbraw/zinc/03/25/77/171032577.db2.gz QWZWEPGZEVKURL-ZWOQCJTASA-N -1 3 172.228 2.247 40 30 AEEBHM CC(C)=CC([O-])=CC(=O)C(F)(F)F 100473879 171145088 /nfs/dbraw/zinc/14/50/88/171145088.db2.gz AKGDLPUHBUOUNH-UHFFFAOYSA-N -1 3 194.152 2.043 40 30 AEEBHM [O-]c1ccc(CS)c2cccnc12 218892200 171182509 /nfs/dbraw/zinc/18/25/09/171182509.db2.gz AKYKBVWAEVSRMX-UHFFFAOYSA-N -1 3 191.255 2.370 40 30 AEEBHM [O-]/N=C(/c1ccccc1)C1CC1 100263104 171197909 /nfs/dbraw/zinc/19/79/09/171197909.db2.gz RVNAYDOTXJROPF-KHPPLWFESA-N -1 3 161.204 2.275 40 30 AEEBHM [O-]/N=C(\Cl)c1ccsc1 34616851 171216681 /nfs/dbraw/zinc/21/66/81/171216681.db2.gz CJCWWHJXHUFRIM-ALCCZGGFSA-N -1 3 161.613 2.123 40 30 AEEBHM CN(C)c1ccc(/C(Cl)=N/[O-])cc1 4235767 342989297 /nfs/dbraw/zinc/98/92/97/342989297.db2.gz CPEGHVXBQQSKHQ-LUAWRHEFSA-N -1 3 198.653 2.127 40 30 AEEBHM Cc1ccc(C(C)C)c(O)c1C=N[O-] 4266509 342989677 /nfs/dbraw/zinc/98/96/77/342989677.db2.gz VFYUKKTUMWOBDL-TZZQWBKVSA-N -1 3 193.246 2.174 40 30 AEEBHM Cc1cccc([N-]C(=S)C#N)c1 5337775 343001375 /nfs/dbraw/zinc/00/13/75/343001375.db2.gz BTOIHHHXKJFJSL-UHFFFAOYSA-N -1 3 176.244 2.258 40 30 AEEBHM CC/C(=N/[O-])c1ccc(C)cc1O 5414435 343002386 /nfs/dbraw/zinc/00/23/86/343002386.db2.gz JBTSJPMTROFANI-LUAWRHEFSA-N -1 3 179.219 2.289 40 30 AEEBHM CCCC(O)(CCC)/C(C)=N\[O-] 17107524 343045869 /nfs/dbraw/zinc/04/58/69/343045869.db2.gz XUUFRWLPRJGMLL-NTMALXAHSA-N -1 3 173.256 2.168 40 30 AEEBHM CC(C)c1ccc([O-])c(C#N)c1 39103766 343198900 /nfs/dbraw/zinc/19/89/00/343198900.db2.gz UPYRJMGHMPACTK-UHFFFAOYSA-N -1 3 161.204 2.387 40 30 AEEBHM C[C@H]1C[C@@H]1c1ccc(/C=N/[O-])o1 58659967 343341106 /nfs/dbraw/zinc/34/11/06/343341106.db2.gz VZUDSGVZOPMZEU-WBHRITSKSA-N -1 3 165.192 2.211 40 30 AEEBHM CC(C)Oc1ccc(C#N)c([O-])c1 72221223 343565106 /nfs/dbraw/zinc/56/51/06/343565106.db2.gz HWKZJLOGCKXTGD-UHFFFAOYSA-N -1 3 177.203 2.051 40 30 AEEBHM CCc1cc(C#N)cc(C)c1[O-] 96028857 343692662 /nfs/dbraw/zinc/69/26/62/343692662.db2.gz XIRUBRCWEBCUOG-UHFFFAOYSA-N -1 3 161.204 2.135 40 30 AEEBHM CC1=C([O-])[C@@H]2CCCC[C@@H]2C1=O 100238470 343713621 /nfs/dbraw/zinc/71/36/21/343713621.db2.gz YOLABIMTZJVAFF-SFYZADRCSA-N -1 3 166.220 2.208 40 30 AEEBHM Cc1ccc(C(C)C)c(O)c1C=N[O-] 100365463 343715907 /nfs/dbraw/zinc/71/59/07/343715907.db2.gz VFYUKKTUMWOBDL-DAVUEJTQSA-N -1 3 193.246 2.174 40 30 AEEBHM Cc1ccc(/C=N/[O-])cc1Cl 100479549 343717529 /nfs/dbraw/zinc/71/75/29/343717529.db2.gz RRTZECQXPJOCGM-BJMVGYQFSA-N -1 3 169.611 2.457 40 30 AEEBHM CCCC(O)(CCC)/C(C)=N/[O-] 104200801 343729684 /nfs/dbraw/zinc/72/96/84/343729684.db2.gz XUUFRWLPRJGMLL-CSKARUKUSA-N -1 3 173.256 2.168 40 30 AEEBHM CCCCCC(=N\[O-])/C(C)=N/O 104371357 343730920 /nfs/dbraw/zinc/73/09/20/343730920.db2.gz QWZWEPGZEVKURL-FIFLTTCUSA-N -1 3 172.228 2.247 40 30 AEEBHM CCCCCC(=N\O)/C(C)=N/[O-] 104371357 343730922 /nfs/dbraw/zinc/73/09/22/343730922.db2.gz QWZWEPGZEVKURL-FIFLTTCUSA-N -1 3 172.228 2.247 40 30 AEEBHM CCCCCC(=N\[O-])/C(C)=N\O 104371349 343731018 /nfs/dbraw/zinc/73/10/18/343731018.db2.gz QWZWEPGZEVKURL-FKJILZIQSA-N -1 3 172.228 2.247 40 30 AEEBHM CCCCCC(=N\O)/C(C)=N\[O-] 104371349 343731020 /nfs/dbraw/zinc/73/10/20/343731020.db2.gz QWZWEPGZEVKURL-FKJILZIQSA-N -1 3 172.228 2.247 40 30 AEEBHM CCCCCC(=N/[O-])/C(C)=N\O 104371354 343731084 /nfs/dbraw/zinc/73/10/84/343731084.db2.gz QWZWEPGZEVKURL-XOHWUJONSA-N -1 3 172.228 2.247 40 30 AEEBHM CCCCCC(=N/O)/C(C)=N\[O-] 104371354 343731086 /nfs/dbraw/zinc/73/10/86/343731086.db2.gz QWZWEPGZEVKURL-XOHWUJONSA-N -1 3 172.228 2.247 40 30 AEEBHM [O-]N=C(Cl)Cc1ccccc1 307859047 346230742 /nfs/dbraw/zinc/23/07/42/346230742.db2.gz GZBWRHWHHPBVHE-UHFFFAOYSA-N -1 3 169.611 2.256 40 30 AEEBHM CCOc1ccc(/C(C)=N/[O-])cc1F 30823054 351423554 /nfs/dbraw/zinc/42/35/54/351423554.db2.gz LXPCPKVNPQKPJG-KPKJPENVSA-N -1 3 197.209 2.423 40 30 AEEBHM C[C@@H]1C[C@H]1c1ccc(/C=N/[O-])o1 58659969 351581371 /nfs/dbraw/zinc/58/13/71/351581371.db2.gz VZUDSGVZOPMZEU-VACIDYQJSA-N -1 3 165.192 2.211 40 30 AEEBHM C[C@@H]1C[C@@H]1c1ccc(/C=N/[O-])o1 58659964 351581479 /nfs/dbraw/zinc/58/14/79/351581479.db2.gz VZUDSGVZOPMZEU-YTMPCORTSA-N -1 3 165.192 2.211 40 30 AEEBHM CC(C)COc1ccc(C#N)c([O-])c1 72219812 351617048 /nfs/dbraw/zinc/61/70/48/351617048.db2.gz VMDXFBUJNNATEA-UHFFFAOYSA-N -1 3 191.230 2.299 40 30 AEEBHM CCOP(=O)(OCC)/C(C)=N\[O-] 104095771 351709789 /nfs/dbraw/zinc/70/97/89/351709789.db2.gz RCXXELSBQJKDTQ-SREVYHEPSA-N -1 3 195.155 2.060 40 30 AEEBHM CCOc1cc(Cl)cc(C#N)c1[O-] 225289869 351797839 /nfs/dbraw/zinc/79/78/39/351797839.db2.gz KYVINDOHKXFPEA-UHFFFAOYSA-N -1 3 197.621 2.316 40 30 AEEBHM [O-]N=C1CCCc2ccccc21 252423493 351837770 /nfs/dbraw/zinc/83/77/70/351837770.db2.gz YFDVQUUMKXZPLK-UHFFFAOYSA-N -1 3 161.204 2.201 40 30 AEEBHM [O-]N=Cc1cccc(Cl)c1 252370093 351837996 /nfs/dbraw/zinc/83/79/96/351837996.db2.gz PEGODJOFVRYPMO-UHFFFAOYSA-N -1 3 155.584 2.148 40 30 AEEBHM CC1(C)Cc2cc(/C=N\[O-])ccc2O1 408710927 352157947 /nfs/dbraw/zinc/15/79/47/352157947.db2.gz XRZGEZGDRKKRCS-GHXNOFRVSA-N -1 3 191.230 2.208 40 30 AEEBHM N#CC=C([O-])c1cc(Cl)ccc1O 228934560 526443096 /nfs/dbraw/zinc/44/30/96/526443096.db2.gz PATJXCBRJUYFQJ-UHFFFAOYSA-N -1 3 195.605 2.142 40 30 AEEBHM