smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(O)[nH]c2ccc(F)cc2c1=O 137055433 537990805 /nfs/dbraw/zinc/99/08/05/537990805.db2.gz WVJLSQVDFHEJNQ-UHFFFAOYSA-N 0 2 193.177 1.681 40 0 ADABLN O=Cc1c(O)ccc2cn[nH]c12 1772715236 1170979842 /nfs/dbraw/zinc/97/98/42/1170979842.db2.gz DIJBDZKIIJEJMT-UHFFFAOYSA-N 0 2 162.148 1.081 40 0 ADABLN CC(C)c1[nH]c[nH+]c1C(=O)[O-] 39057766 571820779 /nfs/dbraw/zinc/82/07/79/571820779.db2.gz OZFVPDUUZIEGAN-UHFFFAOYSA-N 0 2 154.169 1.231 40 0 ADABLN CNC(=O)C=C(O)c1ccc(F)cc1 38276467 571838786 /nfs/dbraw/zinc/83/87/86/571838786.db2.gz QDBQXXBERRDSRW-UHFFFAOYSA-N 0 2 195.193 1.145 40 0 ADABLN Cc1c(C(=O)[O-])[nH+]cc2[nH]ccc12 82868799 572223871 /nfs/dbraw/zinc/22/38/71/572223871.db2.gz YYLXWJHYFXRPCP-UHFFFAOYSA-N 0 2 176.175 1.570 40 0 ADABLN CCc1cn2cc(C(=O)[O-])ccc2[nH+]1 50182144 572864459 /nfs/dbraw/zinc/86/44/59/572864459.db2.gz OEZRINKMGJNEJE-UHFFFAOYSA-N 0 2 190.202 1.595 40 0 ADABLN Cc1cc(C(=O)[O-])[nH+]cc1C1CC1 228974764 573912406 /nfs/dbraw/zinc/91/24/06/573912406.db2.gz RHOLEEJWJMLQLD-UHFFFAOYSA-N 0 2 177.203 1.966 40 0 ADABLN CCCc1cc(=O)[nH]o1 148449891 1188779376 /nfs/dbraw/zinc/77/93/76/1188779376.db2.gz VBZVFEACZQOVTG-UHFFFAOYSA-N 0 2 127.143 1.333 40 0 ADABLN Sc1ccc(N2CCOCC2)cc1 26898441 132187256 /nfs/dbraw/zinc/18/72/56/132187256.db2.gz CIYSQIBVUOZMOU-UHFFFAOYSA-N 0 2 195.287 1.812 40 0 ADABLN Cc1cc(C)n2[nH]c(=O)c(Cl)c2n1 1439232 342945242 /nfs/dbraw/zinc/94/52/42/342945242.db2.gz CARPDNBEGQXQNT-UHFFFAOYSA-N 0 2 197.625 1.293 40 0 ADABLN CCCCCC[C@@H]([NH3+])[P@@](=O)([O-])O 1720875 342962240 /nfs/dbraw/zinc/96/22/40/342962240.db2.gz ICKNPJHUQGEMTH-ZETCQYMHSA-N 0 2 195.199 1.419 40 0 ADABLN CCCCCC[C@@H]([NH3+])[P@](=O)([O-])O 1720875 342962241 /nfs/dbraw/zinc/96/22/41/342962241.db2.gz ICKNPJHUQGEMTH-ZETCQYMHSA-N 0 2 195.199 1.419 40 0 ADABLN CCCCCN1N=C(C)CC1=O 4902725 342996919 /nfs/dbraw/zinc/99/69/19/342996919.db2.gz JIPIHOBXIYUAGQ-UHFFFAOYSA-N 0 2 168.240 1.785 40 0 ADABLN Cc1cc2[nH]nnc2c2nsnc12 5578206 343005144 /nfs/dbraw/zinc/00/51/44/343005144.db2.gz OUVRSCWQMREITE-UHFFFAOYSA-N 0 2 191.219 1.271 40 0 ADABLN CCCC[C@@H]([NH+](C)C)[P@@](=O)([O-])O 5553918 343005177 /nfs/dbraw/zinc/00/51/77/343005177.db2.gz FOKPGYRJWPMJMH-ZETCQYMHSA-N 0 2 195.199 1.242 40 0 ADABLN CCCC[C@@H]([NH+](C)C)[P@](=O)([O-])O 5553918 343005178 /nfs/dbraw/zinc/00/51/78/343005178.db2.gz FOKPGYRJWPMJMH-ZETCQYMHSA-N 0 2 195.199 1.242 40 0 ADABLN Cc1ccc(NC=CC(=O)[O-])[nH+]c1 8581624 343019028 /nfs/dbraw/zinc/01/90/28/343019028.db2.gz NVUDZHFPZYFUOX-PLNGDYQASA-N 0 2 178.191 1.400 40 0 ADABLN Cc1nc(C(F)(F)F)c(F)c(=O)[nH]1 17289391 343046406 /nfs/dbraw/zinc/04/64/06/343046406.db2.gz YKVGKGFYBITAHA-UHFFFAOYSA-N 0 2 196.103 1.649 40 0 ADABLN CNC(=S)Nc1ccccc1S 16189361 343043812 /nfs/dbraw/zinc/04/38/12/343043812.db2.gz PWOARVUJFIDXNF-UHFFFAOYSA-N 0 2 198.316 1.892 40 0 ADABLN Cc1ccc(NC=CC(=O)[O-])[nH+]c1 31623658 343093738 /nfs/dbraw/zinc/09/37/38/343093738.db2.gz NVUDZHFPZYFUOX-SNAWJCMRSA-N 0 2 178.191 1.400 40 0 ADABLN CCCCOc1cc[nH+]c(C(=O)[O-])c1 37093326 343159175 /nfs/dbraw/zinc/15/91/75/343159175.db2.gz POABYNNYBSUISF-UHFFFAOYSA-N 0 2 195.218 1.959 40 0 ADABLN Cc1ccc(O)c(S)c1 39205399 343206167 /nfs/dbraw/zinc/20/61/67/343206167.db2.gz GWMWXFGQYATKBA-UHFFFAOYSA-N 0 2 140.207 1.989 40 0 in-vitro ADABLN Cc1c(O)c(=O)[nH]c2ccccc12 40877884 343223640 /nfs/dbraw/zinc/22/36/40/343223640.db2.gz XSRVOYKJNNIOQK-UHFFFAOYSA-N 0 2 175.187 1.542 40 0 ADABLN Cc1cc(C)c(C)c(C(=O)[O-])[nH+]1 71256483 343552010 /nfs/dbraw/zinc/55/20/10/343552010.db2.gz BFYDZFSECXFHPY-UHFFFAOYSA-N 0 2 165.192 1.705 40 0 ADABLN Cc1[nH+]c2n(c1C)CCC[C@H]2C(=O)[O-] 74246784 343571646 /nfs/dbraw/zinc/57/16/46/343571646.db2.gz PGZPKUMYHKSUSC-MRVPVSSYSA-N 0 2 194.234 1.462 40 0 ADABLN Cc1ccc(N2CC(=O)C=N2)cc1 96510727 343697680 /nfs/dbraw/zinc/69/76/80/343697680.db2.gz YCNITVORPRPROS-UHFFFAOYSA-N 0 2 174.203 1.886 40 0 ADABLN CC(=O)C=C(O)c1ccsc1 34278625 166239497 /nfs/dbraw/zinc/23/94/97/166239497.db2.gz JCZONUOICQZXFQ-UHFFFAOYSA-N 0 2 168.217 1.910 40 0 ADABLN CC(=O)C=C(O)c1ccncc1C 100257646 166239997 /nfs/dbraw/zinc/23/99/97/166239997.db2.gz NDCCYOAEKZMYBS-UHFFFAOYSA-N 0 2 177.203 1.552 40 0 ADABLN CC(=O)C=C(O)c1ccnc(C)c1 100257642 166240219 /nfs/dbraw/zinc/24/02/19/166240219.db2.gz ARJOMGAZINYXPV-UHFFFAOYSA-N 0 2 177.203 1.552 40 0 ADABLN CC(=O)Nc1ccccc1S 13540474 166286132 /nfs/dbraw/zinc/28/61/32/166286132.db2.gz LRMIGNJYNHKUPI-UHFFFAOYSA-N 0 2 167.233 1.934 40 0 ADABLN CC(=O)c1c(F)cc(O)cc1F 75926788 166313858 /nfs/dbraw/zinc/31/38/58/166313858.db2.gz DDEKVGKWWNMZOT-UHFFFAOYSA-N 0 2 172.130 1.873 40 0 ADABLN CC(=O)c1ccc2[nH]nnc2c1 39073895 166326610 /nfs/dbraw/zinc/32/66/10/166326610.db2.gz XZIUKEJTWSKJBW-UHFFFAOYSA-N 0 2 161.164 1.161 40 0 ADABLN CC(C)(C)CC1N=NC(=S)O1 26461127 166358871 /nfs/dbraw/zinc/35/88/71/166358871.db2.gz PPNFLKKSZGHULL-UHFFFAOYSA-N 0 2 172.253 1.947 40 0 ADABLN CC(C)(C)Cc1n[nH]c(=S)o1 26461127 166358873 /nfs/dbraw/zinc/35/88/73/166358873.db2.gz PPNFLKKSZGHULL-UHFFFAOYSA-N 0 2 172.253 1.947 40 0 ADABLN CC(C)(C)n1c[nH+]c(C(=O)[O-])c1 39058664 166391064 /nfs/dbraw/zinc/39/10/64/166391064.db2.gz DTJJWXQHIDFPEW-UHFFFAOYSA-N 0 2 168.196 1.336 40 0 ADABLN CC(C)Sc1nc(=O)[nH]s1 4290473 166566173 /nfs/dbraw/zinc/56/61/73/166566173.db2.gz ITMMELVAIIHPEK-UHFFFAOYSA-N 0 2 176.266 1.744 40 0 ADABLN CCC[NH2+]c1ccc(N)cc1C(=O)[O-] 37930135 167005663 /nfs/dbraw/zinc/00/56/63/167005663.db2.gz BXGWJVSHLQCRGV-UHFFFAOYSA-N 0 2 194.234 1.789 40 0 ADABLN CCCNc1ccc([NH3+])cc1C(=O)[O-] 37930135 167005666 /nfs/dbraw/zinc/00/56/66/167005666.db2.gz BXGWJVSHLQCRGV-UHFFFAOYSA-N 0 2 194.234 1.789 40 0 ADABLN CC[N@@H+]1CCCC=C1C(=O)[O-] 217466152 167202743 /nfs/dbraw/zinc/20/27/43/167202743.db2.gz GKOPKAROOJCUFK-UHFFFAOYSA-N 0 2 155.197 1.071 40 0 ADABLN CC[N@H+]1CCCC=C1C(=O)[O-] 217466152 167202745 /nfs/dbraw/zinc/20/27/45/167202745.db2.gz GKOPKAROOJCUFK-UHFFFAOYSA-N 0 2 155.197 1.071 40 0 ADABLN CCOC(=[NH2+])c1cccc(C(=O)[O-])c1 96125830 167316623 /nfs/dbraw/zinc/31/66/23/167316623.db2.gz BQPBMMTWQYYZLI-UHFFFAOYSA-N 0 2 193.202 1.747 40 0 ADABLN CCOC(=[NH2+])c1ccc(C(=O)[O-])cc1 104527262 167317171 /nfs/dbraw/zinc/31/71/71/167317171.db2.gz NGZPQDCDEMPTEZ-UHFFFAOYSA-N 0 2 193.202 1.747 40 0 ADABLN CCOC(=[NH2+])c1ccccc1C(=O)[O-] 104527256 167317390 /nfs/dbraw/zinc/31/73/90/167317390.db2.gz QYCRUVRJBJYXHL-UHFFFAOYSA-N 0 2 193.202 1.747 40 0 ADABLN CCOC(=O)C=C(O)c1cc[nH]c1 8700375 167328596 /nfs/dbraw/zinc/32/85/96/167328596.db2.gz HTALHBUUHLAEPR-UHFFFAOYSA-N 0 2 181.191 1.151 40 0 ADABLN CC[NH2+]c1ccc(N)cc1C(=O)[O-] 37930176 167311341 /nfs/dbraw/zinc/31/13/41/167311341.db2.gz DALNTKXIHGZUEQ-UHFFFAOYSA-N 0 2 180.207 1.399 40 0 ADABLN CCNc1ccc([NH3+])cc1C(=O)[O-] 37930176 167311346 /nfs/dbraw/zinc/31/13/46/167311346.db2.gz DALNTKXIHGZUEQ-UHFFFAOYSA-N 0 2 180.207 1.399 40 0 ADABLN CNc1nc(Cl)c(Cl)c(=O)[nH]1 217589066 168070846 /nfs/dbraw/zinc/07/08/46/168070846.db2.gz LXHYDKHCWRKPRS-UHFFFAOYSA-N 0 2 194.021 1.118 40 0 ADABLN CNc1ncnc2[nH]c(Cl)nc12 1595896 168073869 /nfs/dbraw/zinc/07/38/69/168073869.db2.gz WKCPSQUNIKEUBI-UHFFFAOYSA-N 0 2 183.602 1.048 40 0 ADABLN COC(=O)c1cc(F)c(O)cc1F 71186830 168128896 /nfs/dbraw/zinc/12/88/96/168128896.db2.gz SPHLVIQACXKCQG-UHFFFAOYSA-N 0 2 188.129 1.457 40 0 ADABLN COC(=O)c1ccc(S)c(N)c1 36420984 168132368 /nfs/dbraw/zinc/13/23/68/168132368.db2.gz ZCKPTTBRWYHPOT-UHFFFAOYSA-N 0 2 183.232 1.344 40 0 ADABLN COCc1cc(C)[nH+]c(C)c1C(=O)[O-] 5792817 168192718 /nfs/dbraw/zinc/19/27/18/168192718.db2.gz DHMGKXAREOZOEU-UHFFFAOYSA-N 0 2 195.218 1.543 40 0 ADABLN COc1c(C)cc([NH3+])cc1C(=O)[O-] 40545609 168224295 /nfs/dbraw/zinc/22/42/95/168224295.db2.gz QASIYEODGOIEEM-UHFFFAOYSA-N 0 2 181.191 1.284 40 0 ADABLN COc1cc(S)cc(OC)c1 8469675 168238514 /nfs/dbraw/zinc/23/85/14/168238514.db2.gz XGZPXJQXMHEIIJ-UHFFFAOYSA-N 0 2 170.233 1.993 40 0 in-vitro ADABLN COc1cccc(S)c1N 39135237 168270669 /nfs/dbraw/zinc/27/06/69/168270669.db2.gz KKXFKDUISHGLNF-UHFFFAOYSA-N 0 2 155.222 1.566 40 0 ADABLN COc1ncnc2nc(SC)[nH]c12 8581292 168288456 /nfs/dbraw/zinc/28/84/56/168288456.db2.gz UCJGSVVECNAEMN-UHFFFAOYSA-N 0 2 196.235 1.083 40 0 ADABLN COc1ncnc2[nH]c(Cl)nc12 4429942 168288993 /nfs/dbraw/zinc/28/89/93/168288993.db2.gz PJEFNNKJLNDAKP-UHFFFAOYSA-N 0 2 184.586 1.015 40 0 ADABLN COc1nn(C)c2ccc(S)cc12 225774027 168290526 /nfs/dbraw/zinc/29/05/26/168290526.db2.gz OKKNIEKUCTWYBJ-UHFFFAOYSA-N 0 2 194.259 1.871 40 0 ADABLN CSc1nc(C)c(F)c(=O)[nH]1 71864217 168314217 /nfs/dbraw/zinc/31/42/17/168314217.db2.gz NURNDSLYFAVFEC-UHFFFAOYSA-N 0 2 174.200 1.352 40 0 ADABLN CSc1nc2c(=S)[nH]cnc2[nH]1 1845415 168315814 /nfs/dbraw/zinc/31/58/14/168315814.db2.gz GRKDMAMTZIFUKS-UHFFFAOYSA-N 0 2 198.276 1.315 40 0 ADABLN Cc1cc(/C=C/C(=O)[O-])cc(C)[nH+]1 26460034 168724051 /nfs/dbraw/zinc/72/40/51/168724051.db2.gz VZCNAIRJZWZPJJ-ONEGZZNKSA-N 0 2 177.203 1.796 40 0 ADABLN Cc1[nH+]c2n(c1C)CC[C@H](C(=O)[O-])C2 82387411 168959556 /nfs/dbraw/zinc/95/95/56/168959556.db2.gz BRFGYBAXTJPGLM-QMMMGPOBSA-N 0 2 194.234 1.147 40 0 ADABLN CC1SC(N)=NC1=S 64220323 169014583 /nfs/dbraw/zinc/01/45/83/169014583.db2.gz CDCQODYOPZSGQX-UHFFFAOYSA-N 0 2 146.240 1.322 40 0 ADABLN Cc1sc2ncn(O)c(=O)c2c1C 53944153 169014608 /nfs/dbraw/zinc/01/46/08/169014608.db2.gz BCUWENYRMGXPPR-UHFFFAOYSA-N 0 2 196.231 1.312 40 0 ADABLN Cn1c(C(=O)[O-])[nH+]c2c1CCCCC2 74246781 169030692 /nfs/dbraw/zinc/03/06/92/169030692.db2.gz SODYGILHXSKTDL-UHFFFAOYSA-N 0 2 194.234 1.387 40 0 ADABLN NC(=S)c1cccc2ncccc12 91352901 169167806 /nfs/dbraw/zinc/16/78/06/169167806.db2.gz NDVOVMWQWLLUIN-UHFFFAOYSA-N 0 2 188.255 1.869 40 0 in-vitro ADABLN NC(=S)c1nccc2ccccc12 68958820 169168143 /nfs/dbraw/zinc/16/81/43/169168143.db2.gz HLWSLJSWUSSKDL-UHFFFAOYSA-N 0 2 188.255 1.869 40 0 ADABLN NC(=S)c1cccc2ccncc12 82769358 169168370 /nfs/dbraw/zinc/16/83/70/169168370.db2.gz ZNKFWHWQVMMEEE-UHFFFAOYSA-N 0 2 188.255 1.869 40 0 in-vitro ADABLN [NH3+][C@@]1(C(F)(F)F)CCC[C@H]1C(=O)[O-] 68576260 169261017 /nfs/dbraw/zinc/26/10/17/169261017.db2.gz NGWSMYPNGCLWRI-NJGYIYPDSA-N 0 2 197.156 1.131 40 0 ADABLN [NH3+][C@@]1(C(F)(F)F)CCC[C@@H]1C(=O)[O-] 68576257 169261455 /nfs/dbraw/zinc/26/14/55/169261455.db2.gz NGWSMYPNGCLWRI-XINAWCOVSA-N 0 2 197.156 1.131 40 0 ADABLN [NH3+][C@]1(C(F)(F)F)CCC[C@H]1C(=O)[O-] 68576267 169281475 /nfs/dbraw/zinc/28/14/75/169281475.db2.gz NGWSMYPNGCLWRI-UJURSFKZSA-N 0 2 197.156 1.131 40 0 ADABLN [NH3+][C@]1(C(F)(F)F)CCC[C@@H]1C(=O)[O-] 68576264 169281877 /nfs/dbraw/zinc/28/18/77/169281877.db2.gz NGWSMYPNGCLWRI-INEUFUBQSA-N 0 2 197.156 1.131 40 0 ADABLN Nc1c(O)c2ccccc2oc1=O 2485783 169283052 /nfs/dbraw/zinc/28/30/52/169283052.db2.gz RGHXNKMQAQJWPM-UHFFFAOYSA-N 0 2 177.159 1.081 40 0 ADABLN Nc1ccc(O)c(S)c1 59661814 169292536 /nfs/dbraw/zinc/29/25/36/169292536.db2.gz IOAGQYSDNNAHLX-UHFFFAOYSA-N 0 2 141.195 1.263 40 0 in-vitro ADABLN [NH3+]c1ccc(O)c([S-])c1 59661814 169292538 /nfs/dbraw/zinc/29/25/38/169292538.db2.gz IOAGQYSDNNAHLX-UHFFFAOYSA-N 0 2 141.195 1.263 40 0 in-vitro ADABLN [NH3+]c1ccc(NC2CC2)c(C(=O)[O-])c1 37930162 169293078 /nfs/dbraw/zinc/29/30/78/169293078.db2.gz OZPXFGGSOXIHCQ-UHFFFAOYSA-N 0 2 192.218 1.541 40 0 ADABLN Nc1ccc([NH2+]C2CC2)c(C(=O)[O-])c1 37930162 169293079 /nfs/dbraw/zinc/29/30/79/169293079.db2.gz OZPXFGGSOXIHCQ-UHFFFAOYSA-N 0 2 192.218 1.541 40 0 ADABLN Nc1ccc2cccc(C(=O)[O-])c2[nH+]1 26507243 169294799 /nfs/dbraw/zinc/29/47/99/169294799.db2.gz FZPBOVQZBFDQNG-UHFFFAOYSA-N 0 2 188.186 1.515 40 0 ADABLN Nc1ccc2ccc(C(=O)[O-])cc2[nH+]1 26507226 169294878 /nfs/dbraw/zinc/29/48/78/169294878.db2.gz ZPMHZVQNFAFZEK-UHFFFAOYSA-N 0 2 188.186 1.515 40 0 ADABLN Nc1o[nH]c(=O)c1-c1ccccc1 1692546 169311699 /nfs/dbraw/zinc/31/16/99/169311699.db2.gz JKAAEJFCZAZVTQ-UHFFFAOYSA-N 0 2 176.175 1.629 40 0 ADABLN O=C(CC(=O)C(F)(F)F)C(F)F 103541428 169316877 /nfs/dbraw/zinc/31/68/77/169316877.db2.gz CALUSMVGDYTHCU-UHFFFAOYSA-N 0 2 190.067 1.342 40 0 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