smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=S)n(-c2ccccc2)[n-]1 138220590 537990031 /nfs/dbraw/zinc/99/00/31/537990031.db2.gz ZIKFJVRIGOIMKR-UHFFFAOYSA-N -1 3 190.271 2.600 50 0 AFAAHM Cc1ccc(C(F)F)c([O-])c1 212047954 538189624 /nfs/dbraw/zinc/18/96/24/538189624.db2.gz CWAHUBUCKBBQKK-UHFFFAOYSA-N -1 3 158.147 2.638 50 0 AFAAHM CCCC(=O)c1ccc([O-])c(C)c1 41200375 571981079 /nfs/dbraw/zinc/98/10/79/571981079.db2.gz NUBIDDDRLIKEEM-UHFFFAOYSA-N -1 3 178.231 2.683 50 0 AFAAHM CCCC(=O)c1cc(C)c([O-])cc1C 88120879 573067710 /nfs/dbraw/zinc/06/77/10/573067710.db2.gz FZAOSFFSHBBYCE-UHFFFAOYSA-N -1 3 192.258 2.992 50 0 AFAAHM Cc1cc([O-])c(C(C)(C)C)cc1C=O 75580901 573635997 /nfs/dbraw/zinc/63/59/97/573635997.db2.gz FYLPWKQYIWXARQ-UHFFFAOYSA-N -1 3 192.258 2.811 50 0 AFAAHM CCc1oc2ccc(Cl)cc2c1[O-] 113208502 574047538 /nfs/dbraw/zinc/04/75/38/574047538.db2.gz CQVKEKHEPKVJCP-QMMMGPOBSA-N -1 3 196.633 2.694 50 0 AFAAHM [O-]c1cc(OC2CCCC2)ccc1F 261493782 1169456587 /nfs/dbraw/zinc/45/65/87/1169456587.db2.gz JBSLGRRLWPSOSY-UHFFFAOYSA-N -1 3 196.221 2.853 50 0 AFAAHM CCOc1c(Cl)ccc([O-])c1F 261493606 1169456596 /nfs/dbraw/zinc/45/65/96/1169456596.db2.gz FTYBNSNGNZJQEC-UHFFFAOYSA-N -1 3 190.601 2.583 50 0 AFAAHM Cc1cc(C=O)cc(C(C)(C)C)c1[O-] 39233971 571913413 /nfs/dbraw/zinc/91/34/13/571913413.db2.gz IOFKLPGWURTFMD-UHFFFAOYSA-N -1 3 192.258 2.811 50 0 AFAAHM [O-]c1cc(F)cc(-c2cccnc2)c1 47213568 572597310 /nfs/dbraw/zinc/59/73/10/572597310.db2.gz BNIWDTHTHYGKQK-UHFFFAOYSA-N -1 3 189.189 2.593 50 0 AFAAHM CCCC(=O)c1ccc([O-])c(C)c1C 71456756 572821051 /nfs/dbraw/zinc/82/10/51/572821051.db2.gz QAYJQHFVNYAJTK-UHFFFAOYSA-N -1 3 192.258 2.992 50 0 AFAAHM CCCC(=O)c1cc(C)c([O-])c(C)c1 59288831 572968827 /nfs/dbraw/zinc/96/88/27/572968827.db2.gz PESZKJLGWPAJRN-UHFFFAOYSA-N -1 3 192.258 2.992 50 0 AFAAHM Cc1cc(C(=O)C(C)C)c(C)cc1[O-] 88120878 573066730 /nfs/dbraw/zinc/06/67/30/573066730.db2.gz PFXULZNZDHCLQG-UHFFFAOYSA-N -1 3 192.258 2.848 50 0 AFAAHM CCC(=O)c1cc(C)c([O-])cc1C 88120880 573068741 /nfs/dbraw/zinc/06/87/41/573068741.db2.gz VRPXTUUKTDSUDI-UHFFFAOYSA-N -1 3 178.231 2.602 50 0 AFAAHM Cc1cc(C(=O)C(C)C)cc(C)c1[O-] 88120957 573069403 /nfs/dbraw/zinc/06/94/03/573069403.db2.gz PQLHFMJOCTYBLN-UHFFFAOYSA-N -1 3 192.258 2.848 50 0 AFAAHM Cc1cc(C(=O)C2CC2)cc(C)c1[O-] 88120954 573069984 /nfs/dbraw/zinc/06/99/84/573069984.db2.gz LVCQMYYDKWLLOM-UHFFFAOYSA-N -1 3 190.242 2.602 50 0 AFAAHM Cc1cc(C(=O)C2CC2)c(C)cc1[O-] 88120875 573071084 /nfs/dbraw/zinc/07/10/84/573071084.db2.gz HGGKRSCLTNVKLK-UHFFFAOYSA-N -1 3 190.242 2.602 50 0 AFAAHM Cc1c([O-])ccc(C(=O)C(C)C)c1C 88120948 573071216 /nfs/dbraw/zinc/07/12/16/573071216.db2.gz HIVUGKSZQJCJGW-UHFFFAOYSA-N -1 3 192.258 2.848 50 0 AFAAHM CCC(=O)c1cc(C)c([O-])c(C)c1C 88120894 573071756 /nfs/dbraw/zinc/07/17/56/573071756.db2.gz NXJMDAWCEHRUJX-UHFFFAOYSA-N -1 3 192.258 2.910 50 0 AFAAHM Cc1cc([O-])cc(C)c1C(=O)C(C)C 88120883 573071838 /nfs/dbraw/zinc/07/18/38/573071838.db2.gz YODGNSQPIJGHBD-UHFFFAOYSA-N -1 3 192.258 2.848 50 0 AFAAHM CCc1oc2ccc(Cl)cc2c1[O-] 82759537 573176987 /nfs/dbraw/zinc/17/69/87/573176987.db2.gz CQVKEKHEPKVJCP-MRVPVSSYSA-N -1 3 196.633 2.694 50 0 AFAAHM S=c1nc2[n-]cc(Cl)cc-2o1 213261901 487023631 /nfs/dbraw/zinc/02/36/31/487023631.db2.gz YTSZWKXZRUSNDE-UHFFFAOYSA-N -1 3 186.623 2.539 50 0 AFAAHM [O-]c1cccc(-c2cccnc2)c1F 47213558 582491340 /nfs/dbraw/zinc/49/13/40/582491340.db2.gz PGFSMMYPQXNKRY-UHFFFAOYSA-N -1 3 189.189 2.593 50 0 AFAAHM [O-]c1ccc(F)c(C(F)(F)F)c1 164785 342930563 /nfs/dbraw/zinc/93/05/63/342930563.db2.gz DHPCRFYUUWAGAH-UHFFFAOYSA-N -1 3 180.100 2.550 50 0 in-vitro AFAAHM CCC(=O)c1cc(Cl)cc(C)c1[O-] 5417098 343002406 /nfs/dbraw/zinc/00/24/06/343002406.db2.gz NUIUECGSOINZLN-UHFFFAOYSA-N -1 3 198.649 2.947 50 0 AFAAHM CCc1nc2ccccc2c(=S)[n-]1 5677478 343006348 /nfs/dbraw/zinc/00/63/48/343006348.db2.gz JHGVAZCNMCJXSO-UHFFFAOYSA-N -1 3 190.271 2.855 50 0 in-vitro AFAAHM CCCCc1ccc([O-])c(C=O)c1 33952031 343108085 /nfs/dbraw/zinc/10/80/85/343108085.db2.gz RMXFTNYYIDMHAB-UHFFFAOYSA-N -1 3 178.231 2.547 50 0 AFAAHM CCC(C)(C)c1ccc([O-])c(C=O)c1 34797577 343125192 /nfs/dbraw/zinc/12/51/92/343125192.db2.gz NJIFOIXDBIYGLC-UHFFFAOYSA-N -1 3 192.258 2.892 50 0 AFAAHM CC[C@H](C)c1cccc(C=O)c1[O-] 38457978 343188709 /nfs/dbraw/zinc/18/87/09/343188709.db2.gz HQVNCBQLJJGAOO-QMMMGPOBSA-N -1 3 178.231 2.718 50 0 AFAAHM Cc1cc([O-])cc(C(F)(F)F)c1F 91252066 343676958 /nfs/dbraw/zinc/67/69/58/343676958.db2.gz ZYLHFHFPFCTERO-UHFFFAOYSA-N -1 3 194.127 2.859 50 0 AFAAHM C=Cc1ccc(Br)cc1[O-] 216704057 166223288 /nfs/dbraw/zinc/22/32/88/166223288.db2.gz HJAWAZMJDCZCOT-UHFFFAOYSA-N -1 3 199.047 2.798 50 0 AFAAHM CC(=O)c1c([O-])cc(C)c(Cl)c1C 1748797 166314225 /nfs/dbraw/zinc/31/42/25/166314225.db2.gz QXNHDQWQEKVOAF-UHFFFAOYSA-N -1 3 198.649 2.865 50 0 in-vitro AFAAHM CC(=O)c1c([O-])ccc2ccccc12 164887 166316744 /nfs/dbraw/zinc/31/67/44/166316744.db2.gz VUIOUIWZVKVFCI-UHFFFAOYSA-N -1 3 186.210 2.748 50 0 in-vitro AFAAHM CC(=O)c1cc(C)cc(Cl)c1[O-] 1594111 166316763 /nfs/dbraw/zinc/31/67/63/166316763.db2.gz XJSBYHFWKLPSOT-UHFFFAOYSA-N -1 3 184.622 2.557 50 0 AFAAHM CC(=O)c1cc(C)c([O-])c(C)c1C 5679063 166316981 /nfs/dbraw/zinc/31/69/81/166316981.db2.gz NNNLSKHYASLBMC-UHFFFAOYSA-N -1 3 178.231 2.520 50 0 AFAAHM CC(=O)c1cc(Cl)c(C)cc1[O-] 158271 166318694 /nfs/dbraw/zinc/31/86/94/166318694.db2.gz HDUSGGZSLVCDKY-UHFFFAOYSA-N -1 3 184.622 2.557 50 0 in-vitro AFAAHM CC(=O)c1cc(Cl)cc(C)c1[O-] 39418018 166318947 /nfs/dbraw/zinc/31/89/47/166318947.db2.gz VDHSOXMNRWSQTC-UHFFFAOYSA-N -1 3 184.622 2.557 50 0 in-vitro AFAAHM CC(=O)c1cc2ccccc2cc1[O-] 6296490 166322519 /nfs/dbraw/zinc/32/25/19/166322519.db2.gz QSQDXWXPRUIQMY-UHFFFAOYSA-N -1 3 186.210 2.748 50 0 in-vitro AFAAHM CC(=O)c1ccc([O-])c(C(C)(C)C)c1 71452283 166325327 /nfs/dbraw/zinc/32/53/27/166325327.db2.gz GWWMYURDYQZZSD-UHFFFAOYSA-N -1 3 192.258 2.892 50 0 AFAAHM CC(=O)c1ccc([O-])c(C(C)C)c1 34133822 166325725 /nfs/dbraw/zinc/32/57/25/166325725.db2.gz KGNCTFNTJVHWEN-UHFFFAOYSA-N -1 3 178.231 2.718 50 0 AFAAHM CC(=O)c1ccc2ccccc2c1[O-] 154709 166327209 /nfs/dbraw/zinc/32/72/09/166327209.db2.gz JBGJVMVWYWUVOW-UHFFFAOYSA-N -1 3 186.210 2.748 50 0 in-vitro AFAAHM CC(C)(C)C(=O)c1cc(F)ccc1[O-] 41207254 166346623 /nfs/dbraw/zinc/34/66/23/166346623.db2.gz LHPABJKHWNGCFB-UHFFFAOYSA-N -1 3 196.221 2.760 50 0 AFAAHM CC(C)(C)c1c(F)cc([O-])cc1F 116278877 166380309 /nfs/dbraw/zinc/38/03/09/166380309.db2.gz DMBJHRKFWWSSOC-UHFFFAOYSA-N -1 3 186.201 2.968 50 0 in-vitro AFAAHM CC(C)(C)c1ccc(C=O)c([O-])c1 12956522 166383191 /nfs/dbraw/zinc/38/31/91/166383191.db2.gz UYRSLWPKZKASRB-UHFFFAOYSA-N -1 3 178.231 2.502 50 0 in-vitro AFAAHM CC(C)(C)c1ccc([O-])c(C=O)c1 1387078 166383379 /nfs/dbraw/zinc/38/33/79/166383379.db2.gz ZVCQQLGWGRTXGC-UHFFFAOYSA-N -1 3 178.231 2.502 50 0 in-vitro AFAAHM CC(C)(C)c1cc([O-])cc(C=O)c1 34382466 166384008 /nfs/dbraw/zinc/38/40/08/166384008.db2.gz XTJJGRVUCJCFOW-UHFFFAOYSA-N -1 3 178.231 2.502 50 0 in-vitro AFAAHM CC(C)(C)c1cccc2c([O-])coc12 35652507 166385546 /nfs/dbraw/zinc/38/55/46/166385546.db2.gz HGPYMMGKQVMBIP-UHFFFAOYSA-N -1 3 190.242 2.559 50 0 AFAAHM CC(C)(C)c1coc(=S)[n-]1 34204088 166385690 /nfs/dbraw/zinc/38/56/90/166385690.db2.gz QPLZPSQXPYQKQT-UHFFFAOYSA-N -1 3 157.238 2.635 50 0 AFAAHM CC(C)COc1ccc(F)c([O-])c1 261493443 166478193 /nfs/dbraw/zinc/47/81/93/166478193.db2.gz BEHWXIBDQWCJIY-UHFFFAOYSA-N -1 3 184.210 2.566 50 0 AFAAHM CCCOc1cc([O-])cc(Cl)c1 261494385 167018918 /nfs/dbraw/zinc/01/89/18/167018918.db2.gz WHLYPDMWSYDAJV-UHFFFAOYSA-N -1 3 186.638 2.834 50 0 AFAAHM CCOc1ccc([O-])c(F)c1Cl 166987417 167420131 /nfs/dbraw/zinc/42/01/31/167420131.db2.gz YDIHJQNEKNJKCP-UHFFFAOYSA-N -1 3 190.601 2.583 50 0 AFAAHM CC[C@@H](C)c1ccc([O-])c(C=O)c1 2578128 167497332 /nfs/dbraw/zinc/49/73/32/167497332.db2.gz KKECZRYVNIFRRC-MRVPVSSYSA-N -1 3 178.231 2.718 50 0 AFAAHM COc1c(Cl)cc([O-])cc1Cl 5998617 168225333 /nfs/dbraw/zinc/22/53/33/168225333.db2.gz TWXPEKCXBROKDD-UHFFFAOYSA-N -1 3 193.029 2.708 50 0 AFAAHM COc1cc(Cl)c(Cl)cc1[O-] 1845090 168233974 /nfs/dbraw/zinc/23/39/74/168233974.db2.gz HAAFFTHBNFBVKY-UHFFFAOYSA-N -1 3 193.029 2.708 50 0 AFAAHM Cc1ccc2c(Cl)ccc([O-])c2n1 39346453 168846103 /nfs/dbraw/zinc/84/61/03/168846103.db2.gz OPQODOXIDNYMKA-UHFFFAOYSA-N -1 3 193.633 2.902 50 0 AFAAHM Nc1cc2oc3ccccc3c2cc1[O-] 22013335 169289087 /nfs/dbraw/zinc/28/90/87/169289087.db2.gz OMSXJWHDVKRTSY-UHFFFAOYSA-N -1 3 199.209 2.874 50 0 AFAAHM O=C(c1cc(Cl)ccc1[O-])C1CC1 41207434 169362650 /nfs/dbraw/zinc/36/26/50/169362650.db2.gz QFFVSJQIPWAADV-UHFFFAOYSA-N -1 3 196.633 2.638 50 0 AFAAHM O=C(c1ccccc1)c1cccc([O-])c1 155218 169364211 /nfs/dbraw/zinc/36/42/11/169364211.db2.gz SHULEACXTONYPS-UHFFFAOYSA-N -1 3 198.221 2.623 50 0 AFAAHM O=C1c2ccccc2-c2ccc([O-])cc21 404426 169393586 /nfs/dbraw/zinc/39/35/86/169393586.db2.gz GXUBPHMYNSICJC-UHFFFAOYSA-N -1 3 196.205 2.604 50 0 in-vitro AFAAHM O=C1c2ccccc2-c2c([O-])cccc21 897199 169393800 /nfs/dbraw/zinc/39/38/00/169393800.db2.gz OZLKIIAMQWXVKQ-UHFFFAOYSA-N -1 3 196.205 2.604 50 0 in-vitro AFAAHM O=Cc1cc(-c2ccccc2)ccc1[O-] 16947652 169402035 /nfs/dbraw/zinc/40/20/35/169402035.db2.gz NAUBSKHQFFCEMQ-UHFFFAOYSA-N -1 3 198.221 2.872 50 0 in-vitro AFAAHM [O-]c1ccc(C(F)(F)F)c(F)c1 2560195 171007549 /nfs/dbraw/zinc/00/75/49/171007549.db2.gz XTLJKHBPNDOAGE-UHFFFAOYSA-N -1 3 180.100 2.550 50 0 in-vitro AFAAHM [O-]c1cccc(C(F)(F)F)c1F 2575080 171007852 /nfs/dbraw/zinc/00/78/52/171007852.db2.gz DOICLFHNNMXINV-UHFFFAOYSA-N -1 3 180.100 2.550 50 0 in-vitro AFAAHM [O-]c1c(F)ccc2ccccc12 4290580 171012413 /nfs/dbraw/zinc/01/24/13/171012413.db2.gz WHWCIQOXYOFFLF-UHFFFAOYSA-N -1 3 162.163 2.685 50 0 AFAAHM [O-]c1ccc(C(F)(F)F)cc1F 8100951 171021093 /nfs/dbraw/zinc/02/10/93/171021093.db2.gz WEUIJSDNBZVSNY-UHFFFAOYSA-N -1 3 180.100 2.550 50 0 in-vitro AFAAHM [O-]c1ccc(F)cc1C(F)(F)F 8100952 171021236 /nfs/dbraw/zinc/02/12/36/171021236.db2.gz RNOVGJWJVRESAA-UHFFFAOYSA-N -1 3 180.100 2.550 50 0 in-vitro AFAAHM O=c1c(Cl)c[n-]c(Cl)c1Cl 16082822 171030356 /nfs/dbraw/zinc/03/03/56/171030356.db2.gz XTVIFVALDYTCLL-UHFFFAOYSA-N -1 3 198.436 2.747 50 0 AFAAHM [O-]c1ccc(F)c2ccccc12 25336320 171044461 /nfs/dbraw/zinc/04/44/61/171044461.db2.gz QOJVIUUAFONRTL-UHFFFAOYSA-N -1 3 162.163 2.685 50 0 in-vitro AFAAHM CCSC(=S)[N-]c1ccccn1 38890006 171070399 /nfs/dbraw/zinc/07/03/99/171070399.db2.gz ZCXHKAIAVJUBPJ-UHFFFAOYSA-N -1 3 198.316 2.532 50 0 in-vitro AFAAHM [O-]c1ccc(F)cc1-c1cscn1 85389637 171132627 /nfs/dbraw/zinc/13/26/27/171132627.db2.gz FRNRLTSGOQVABL-UHFFFAOYSA-N -1 3 195.218 2.655 50 0 in-vitro AFAAHM Fc1ccc(C(F)(F)F)[n-]c1=S 238626963 171186739 /nfs/dbraw/zinc/18/67/39/171186739.db2.gz OQTNMRPCEYXSDS-UHFFFAOYSA-N -1 3 197.156 2.528 50 0 AFAAHM [O-]c1ccc(C2CC2)cc1Cl 156702938 344094165 /nfs/dbraw/zinc/09/41/65/344094165.db2.gz JXLNSJOCYXXYJQ-UHFFFAOYSA-N -1 3 168.623 2.923 50 0 in-vitro AFAAHM CCCCSc1ccc([O-])cn1 223292924 344459282 /nfs/dbraw/zinc/45/92/82/344459282.db2.gz WLEHDHIYYWUAHI-UHFFFAOYSA-N -1 3 183.276 2.679 50 0 AFAAHM [O-]c1ccccc1Oc1ccccn1 33506312 351431272 /nfs/dbraw/zinc/43/12/72/351431272.db2.gz XWBHCJMXMDVYLP-UHFFFAOYSA-N -1 3 187.198 2.580 50 0 in-vitro AFAAHM [O-]c1cc(F)cc(-c2ccco2)c1 65340675 351592226 /nfs/dbraw/zinc/59/22/26/351592226.db2.gz JIDOHQUFVYZIQR-UHFFFAOYSA-N -1 3 178.162 2.791 50 0 in-vitro AFAAHM [O-]c1ccc(Cl)c2cccnc12 1209 342923799 /nfs/dbraw/zinc/92/37/99/342923799.db2.gz CTQMJYWDVABFRZ-UHFFFAOYSA-N -1 3 179.606 2.594 50 0 in-man AFAAHM Cc1c(Cl)cc(N)c([O-])c1Cl 56851 342924882 /nfs/dbraw/zinc/92/48/82/342924882.db2.gz QDOGSLSGLUTSQL-UHFFFAOYSA-N -1 3 192.045 2.590 50 0 in-vitro AFAAHM CCC(=O)c1ccc(Cl)cc1[O-] 158045 342929259 /nfs/dbraw/zinc/92/92/59/342929259.db2.gz PQDGSZQBDYECBM-UHFFFAOYSA-N -1 3 184.622 2.638 50 0 in-vitro AFAAHM [O-]c1ccc(Cl)c(Cl)c1 388513 342936012 /nfs/dbraw/zinc/93/60/12/342936012.db2.gz WDNBURPWRNALGP-UHFFFAOYSA-N -1 3 163.003 2.699 50 0 in-vitro AFAAHM Cc1cc([O-])c(Cl)cc1C 404321 342938624 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