smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cccc([S-])c1C(=O)[O-] 238302767 573198689 /nfs/dbraw/zinc/19/86/89/573198689.db2.gz VMKXBOLCZOSSIG-UHFFFAOYSA-N -2 0 182.244 2.236 10 0 AEAERL Cc1cc(C(=O)[O-])c(C)cc1[S-] 142322474 573261028 /nfs/dbraw/zinc/26/10/28/573261028.db2.gz VMXUENQZFDDKOU-UHFFFAOYSA-N -2 0 182.244 2.290 10 0 AEAERL CCc1cc([S-])ccc1C(=O)[O-] 117584114 573352196 /nfs/dbraw/zinc/35/21/96/573352196.db2.gz OABLDNMGFKSYPF-UHFFFAOYSA-N -2 0 182.244 2.236 10 0 AEAERL Cc1ccc([S-])c(C(=O)[O-])c1F 238470755 573686013 /nfs/dbraw/zinc/68/60/13/573686013.db2.gz DPMBYRYRTJBQIZ-UHFFFAOYSA-N -2 0 186.207 2.121 10 0 AEAERL Cc1cc(C(=O)[O-])c([S-])cc1F 238527491 573829956 /nfs/dbraw/zinc/82/99/56/573829956.db2.gz OLURTRJYPNCWGI-UHFFFAOYSA-N -2 0 186.207 2.121 10 0 AEAERL Cc1c([S-])ccc(CC(=O)[O-])c1C 238541520 573853412 /nfs/dbraw/zinc/85/34/12/573853412.db2.gz KCNZSBLTKCVBQS-UHFFFAOYSA-N -2 0 196.271 2.219 10 0 AEAERL O=C([O-])/C=C/c1ccc(Cl)cc1O 104461463 573987270 /nfs/dbraw/zinc/98/72/70/573987270.db2.gz QRWRUXKOLSLTBV-DUXPYHPUSA-N -2 0 198.605 2.143 10 0 AEAERL O=C([O-])/C=C/c1cc(O)ccc1Cl 104461461 573989691 /nfs/dbraw/zinc/98/96/91/573989691.db2.gz APMFVHYBZINYJM-DAFODLJHSA-N -2 0 198.605 2.143 10 0 AEAERL Cc1cc(F)c(C(=O)[O-])cc1[S-] 125377634 1169171054 /nfs/dbraw/zinc/17/10/54/1169171054.db2.gz YLDHOXUTYJGBMU-UHFFFAOYSA-N -2 0 186.207 2.121 10 0 AEAERL Cc1cccc([N-]C([O-])=S)c1 143273929 571791397 /nfs/dbraw/zinc/79/13/97/571791397.db2.gz CZEWVBLUMUTPKM-UHFFFAOYSA-N -2 0 167.233 2.250 10 0 AEAERL C[C@@H](C(=O)[O-])c1ccc([S-])cc1 39632235 571936065 /nfs/dbraw/zinc/93/60/65/571936065.db2.gz HLWUKJUOPQJDOL-ZCFIWIBFSA-N -2 0 182.244 2.163 10 0 AEAERL C[C@H](C(=O)[O-])c1ccc([S-])cc1 39632234 571936835 /nfs/dbraw/zinc/93/68/35/571936835.db2.gz HLWUKJUOPQJDOL-LURJTMIESA-N -2 0 182.244 2.163 10 0 AEAERL COc1cccc([N-]C(=S)[S-])c1 34253060 572066680 /nfs/dbraw/zinc/06/66/80/572066680.db2.gz SRXXJORALGUGLJ-UHFFFAOYSA-N -2 0 199.300 2.322 10 0 AEAERL C[C@@H](C(=O)[O-])c1cccc([S-])c1 34310535 572070943 /nfs/dbraw/zinc/07/09/43/572070943.db2.gz ROAXGZXQOOVBQG-ZCFIWIBFSA-N -2 0 182.244 2.163 10 0 AEAERL C[C@H](C(=O)[O-])c1cccc([S-])c1 34310534 572072619 /nfs/dbraw/zinc/07/26/19/572072619.db2.gz ROAXGZXQOOVBQG-LURJTMIESA-N -2 0 182.244 2.163 10 0 AEAERL [NH3+]c1c([S-])cc([S-])cc1[S-] 196767028 572378816 /nfs/dbraw/zinc/37/88/16/572378816.db2.gz RWZUNKPBNGBDRB-UHFFFAOYSA-N -2 0 189.330 2.135 10 0 AEAERL Cc1ccc([S-])c(/C=C\C(=O)[O-])c1 208721785 572576621 /nfs/dbraw/zinc/57/66/21/572576621.db2.gz MUQBPFIPXCZMLV-HYXAFXHYSA-N -2 0 194.255 2.382 10 0 AEAERL Cc1ccccc1[N-]C([O-])=S 115126967 572601886 /nfs/dbraw/zinc/60/18/86/572601886.db2.gz WOTADXXYCGPDFG-UHFFFAOYSA-N -2 0 167.233 2.250 10 0 AEAERL C/C(=C\c1cc(O)cc(F)c1)C(=O)[O-] 379484800 572609076 /nfs/dbraw/zinc/60/90/76/572609076.db2.gz JINYUXIBIJFINH-QHHAFSJGSA-N -2 0 196.177 2.019 10 0 AEAERL O=C([O-])/C=C\c1ccc(O)cc1Cl 83327806 572657908 /nfs/dbraw/zinc/65/79/08/572657908.db2.gz PMPIDLFVGUWKOT-RQOWECAXSA-N -2 0 198.605 2.143 10 0 AEAERL CCOc1c([S-])cccc1C(=O)[O-] 238258907 573045432 /nfs/dbraw/zinc/04/54/32/573045432.db2.gz BLSYPXBBKRQQGD-UHFFFAOYSA-N -2 0 198.243 2.072 10 0 AEAERL CCOc1cc([S-])ccc1C(=O)[O-] 238271541 573085366 /nfs/dbraw/zinc/08/53/66/573085366.db2.gz NFCOPECEPRQRBX-UHFFFAOYSA-N -2 0 198.243 2.072 10 0 AEAERL CCOc1cccc(C(=O)[O-])c1[S-] 238298921 573136471 /nfs/dbraw/zinc/13/64/71/573136471.db2.gz KPHNLRSVHBXLEO-UHFFFAOYSA-N -2 0 198.243 2.072 10 0 AEAERL CCc1cccc(CC(=O)[O-])c1[S-] 238298399 573168345 /nfs/dbraw/zinc/16/83/45/573168345.db2.gz SUPLVCQZMZXUNW-UHFFFAOYSA-N -2 0 196.271 2.165 10 0 AEAERL CCc1cccc([S-])c1CC(=O)[O-] 238302787 573197768 /nfs/dbraw/zinc/19/77/68/573197768.db2.gz UGVIKOFPKGAPFI-UHFFFAOYSA-N -2 0 196.271 2.165 10 0 AEAERL CCc1cc(CC(=O)[O-])ccc1[S-] 238322081 573227214 /nfs/dbraw/zinc/22/72/14/573227214.db2.gz ADNQZSCSMHBOBX-UHFFFAOYSA-N -2 0 196.271 2.165 10 0 AEAERL CCc1cc(C(=O)[O-])ccc1[S-] 238318613 573255131 /nfs/dbraw/zinc/25/51/31/573255131.db2.gz UKQQANUYAANQGC-UHFFFAOYSA-N -2 0 182.244 2.236 10 0 AEAERL CCc1cc([S-])cc(CC(=O)[O-])c1 238342624 573327530 /nfs/dbraw/zinc/32/75/30/573327530.db2.gz JEMVNACOZFVKHW-UHFFFAOYSA-N -2 0 196.271 2.165 10 0 AEAERL CCc1cc([S-])cc(C(=O)[O-])c1 238342583 573327217 /nfs/dbraw/zinc/32/72/17/573327217.db2.gz DWLJLHRHFODCKS-UHFFFAOYSA-N -2 0 182.244 2.236 10 0 AEAERL CCc1cc([S-])ccc1CC(=O)[O-] 238342836 573327443 /nfs/dbraw/zinc/32/74/43/573327443.db2.gz RBDXDRCONSCVFK-UHFFFAOYSA-N -2 0 196.271 2.165 10 0 AEAERL CCc1ccc(CC(=O)[O-])c([S-])c1 238359661 573332627 /nfs/dbraw/zinc/33/26/27/573332627.db2.gz SUUROAPLHISOQF-UHFFFAOYSA-N -2 0 196.271 2.165 10 0 AEAERL Cc1ccc(C(=O)[O-])c([S-])c1C 238450253 573619521 /nfs/dbraw/zinc/61/95/21/573619521.db2.gz QJGUDFMTJDGZFP-UHFFFAOYSA-N -2 0 182.244 2.290 10 0 AEAERL Cc1ccc([S-])c(/C=C/C(=O)[O-])c1 75596741 573641550 /nfs/dbraw/zinc/64/15/50/573641550.db2.gz MUQBPFIPXCZMLV-HWKANZROSA-N -2 0 194.255 2.382 10 0 AEAERL Cc1cc(O)c([S-])cc1[S-] 238472761 573661821 /nfs/dbraw/zinc/66/18/21/573661821.db2.gz QCDCXHZRHRFRLN-UHFFFAOYSA-N -2 0 172.274 2.278 10 0 AEAERL Cc1cc([S-])c([S-])cc1N 238503990 573784744 /nfs/dbraw/zinc/78/47/44/573784744.db2.gz QSNSERSVWKMONO-UHFFFAOYSA-N -2 0 171.290 2.155 10 0 AEAERL CC(C)(C(=O)[O-])c1ccc([S-])cc1 238111949 573784765 /nfs/dbraw/zinc/78/47/65/573784765.db2.gz YSOKOACHRTZXLH-UHFFFAOYSA-N -2 0 196.271 2.338 10 0 AEAERL CC(C)(C(=O)[O-])c1ccccc1[S-] 238112798 573785125 /nfs/dbraw/zinc/78/51/25/573785125.db2.gz BYJDHSOHARSFMB-UHFFFAOYSA-N -2 0 196.271 2.338 10 0 AEAERL Cc1cc(C(=O)[O-])cc([S-])c1C 125100402 573788617 /nfs/dbraw/zinc/78/86/17/573788617.db2.gz NROKLSHSBSHSRJ-UHFFFAOYSA-N -2 0 182.244 2.290 10 0 AEAERL Cc1cc([S-])cc([S-])c1O 238504411 573790736 /nfs/dbraw/zinc/79/07/36/573790736.db2.gz RBJKJLCNZCLUCF-UHFFFAOYSA-N -2 0 172.274 2.278 10 0 AEAERL Cc1cc(F)cc(C(=O)[O-])c1[S-] 238527210 573828004 /nfs/dbraw/zinc/82/80/04/573828004.db2.gz WWTRUJVVFTXABS-UHFFFAOYSA-N -2 0 186.207 2.121 10 0 AEAERL Cc1cc(C)c(C(=O)[O-])c([S-])c1 238536110 573845041 /nfs/dbraw/zinc/84/50/41/573845041.db2.gz DFGUGFZUQUCLNG-UHFFFAOYSA-N -2 0 182.244 2.290 10 0 AEAERL Cc1c([S-])ccc(C(=O)[O-])c1C 238540447 573867966 /nfs/dbraw/zinc/86/79/66/573867966.db2.gz JFAFIQBAPOVWRJ-UHFFFAOYSA-N -2 0 182.244 2.290 10 0 AEAERL Cc1c([S-])ccc(F)c1C(=O)[O-] 238550606 573870664 /nfs/dbraw/zinc/87/06/64/573870664.db2.gz RJHSSIXKRZSKJW-UHFFFAOYSA-N -2 0 186.207 2.121 10 0 AEAERL O=C([O-])c1cc([S-])cc(Cl)c1 125376127 573886966 /nfs/dbraw/zinc/88/69/66/573886966.db2.gz CJQLUVQZOYJZQX-UHFFFAOYSA-N -2 0 188.635 2.327 10 0 AEAERL C/C(=C\C(=O)[O-])c1ccccc1[S-] 75596743 166048426 /nfs/dbraw/zinc/04/84/26/166048426.db2.gz DEGWGOAKJCSYNG-VOTSOKGWSA-N -2 0 194.255 2.463 10 0 AEAERL Fc1ccc([S-])c([S-])c1 34115391 169084481 /nfs/dbraw/zinc/08/44/81/169084481.db2.gz WMQZOIDEEYABNL-UHFFFAOYSA-N -2 0 160.238 2.403 10 0 AEAERL O=C([O-])/C=C/c1ccccc1[S-] 39348643 169334621 /nfs/dbraw/zinc/33/46/21/169334621.db2.gz PDXIRRHBYATHAH-AATRIKPKSA-N -2 0 180.228 2.073 10 0 AEAERL O=C([O-])/C=C\c1ccc([S-])cc1 33613346 169335131 /nfs/dbraw/zinc/33/51/31/169335131.db2.gz SLKXZKKNPSNVQO-UTCJRWHESA-N -2 0 180.228 2.073 10 0 AEAERL O=C([O-])c1c([S-])cccc1Cl 34295572 169355953 /nfs/dbraw/zinc/35/59/53/169355953.db2.gz AQKPOJRMYFQSLX-UHFFFAOYSA-N -2 0 188.635 2.327 10 0 AEAERL O=C([O-])c1cccc(Cl)c1[S-] 39410731 169358760 /nfs/dbraw/zinc/35/87/60/169358760.db2.gz MIGXOSUJYNRJJO-UHFFFAOYSA-N -2 0 188.635 2.327 10 0 AEAERL O=C([O-])C1N=c2ccccc2=C1[S-] 75581214 171219605 /nfs/dbraw/zinc/21/96/05/171219605.db2.gz WLSRMTYFZGSCMN-UHFFFAOYSA-N -2 0 193.227 2.155 10 0 AEAERL CC1[CH]C2C=CC=CC2[CH]1 100046604 343709535 /nfs/dbraw/zinc/70/95/35/343709535.db2.gz JUMFQVMCKQKWRG-UHFFFAOYSA-N -2 0 129.182 2.278 10 0 AEAERL CC1[CH]C(C)C(C)[CH]1 103654907 343727529 /nfs/dbraw/zinc/72/75/29/343727529.db2.gz DWKBQAFOPVZBIJ-UHFFFAOYSA-N -2 0 107.176 2.192 10 0 AEAERL Cc1cc(C)c([S-])c(C(=O)[O-])c1 148372030 344053868 /nfs/dbraw/zinc/05/38/68/344053868.db2.gz VDSZTQVTDQOAST-UHFFFAOYSA-N -2 0 182.244 2.290 10 0 AEAERL Cc1cc(F)c([S-])cc1C(=O)[O-] 159872761 344153449 /nfs/dbraw/zinc/15/34/49/344153449.db2.gz ZKFVCCFGTWVYNN-UHFFFAOYSA-N -2 0 186.207 2.121 10 0 AEAERL Cc1cc(C(=O)[O-])cc(C)c1[S-] 238528003 344810765 /nfs/dbraw/zinc/81/07/65/344810765.db2.gz BTHOGPPQCHLJSG-UHFFFAOYSA-N -2 0 182.244 2.290 10 0 AEAERL Cc1ccc([S-])c(C)c1C(=O)[O-] 306538112 345411670 /nfs/dbraw/zinc/41/16/70/345411670.db2.gz SJAZYYMGGOYGFJ-UHFFFAOYSA-N -2 0 182.244 2.290 10 0 AEAERL Cc1c(F)ccc([S-])c1C(=O)[O-] 306848734 345655262 /nfs/dbraw/zinc/65/52/62/345655262.db2.gz MBIPMJHKQQSHSG-UHFFFAOYSA-N -2 0 186.207 2.121 10 0 AEAERL Fc1cc([S-])ccc1[S-] 117662872 573357587 /nfs/dbraw/zinc/35/75/87/573357587.db2.gz BXWMIWGNWFIUSO-UHFFFAOYSA-N -2 0 160.238 2.403 10 0 AEAERL Cc1ccc(C)c(C(=O)[O-])c1[S-] 75576016 573629229 /nfs/dbraw/zinc/62/92/29/573629229.db2.gz ATLDTZYJKHYXIF-UHFFFAOYSA-N -2 0 182.244 2.290 10 0 AEAERL CC(C)(C(=O)[O-])c1cccc([S-])c1 238112453 573782214 /nfs/dbraw/zinc/78/22/14/573782214.db2.gz OTWDRTVPHIYESZ-UHFFFAOYSA-N -2 0 196.271 2.338 10 0 AEAERL