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 573198695 /nfs/dbraw/zinc/19/86/95/573198695.db2.gz VMKXBOLCZOSSIG-UHFFFAOYSA-N -1 2 182.244 2.236 10 0 AEAELM Cc1[nH]c2c(Cl)cc(O)cc2[nH+]1 115749841 573219230 /nfs/dbraw/zinc/21/92/30/573219230.db2.gz OBFZBKOCXOXSLF-UHFFFAOYSA-N -1 2 182.610 2.230 10 0 AEAELM Cc1cc(C(=O)[O-])c(C)cc1S 142322474 573261033 /nfs/dbraw/zinc/26/10/33/573261033.db2.gz VMXUENQZFDDKOU-UHFFFAOYSA-N -1 2 182.244 2.290 10 0 AEAELM CCc1cc(S)ccc1C(=O)[O-] 117584114 573352203 /nfs/dbraw/zinc/35/22/03/573352203.db2.gz OABLDNMGFKSYPF-UHFFFAOYSA-N -1 2 182.244 2.236 10 0 AEAELM Cc1c(S)ccc(CC(=O)[O-])c1C 238541520 573853417 /nfs/dbraw/zinc/85/34/17/573853417.db2.gz KCNZSBLTKCVBQS-UHFFFAOYSA-N -1 2 196.271 2.219 10 0 AEAELM Oc1ccc(Cl)cc1-c1c[nH]c[nH+]1 104398972 573975279 /nfs/dbraw/zinc/97/52/79/573975279.db2.gz CUHAKEYVFFILBK-UHFFFAOYSA-N -1 2 194.621 2.436 10 0 AEAELM Cc1cccc(NC([O-])=S)c1 143273929 571791401 /nfs/dbraw/zinc/79/14/01/571791401.db2.gz CZEWVBLUMUTPKM-UHFFFAOYSA-N -1 2 167.233 2.250 10 0 AEAELM [O-]Nc1ccc(O)c2ccccc12 39111413 571889073 /nfs/dbraw/zinc/88/90/73/571889073.db2.gz UJUBYVRYNQGAIJ-UHFFFAOYSA-N -1 2 175.187 2.347 10 0 AEAELM C[C@@H](C(=O)[O-])c1ccc(S)cc1 39632235 571936073 /nfs/dbraw/zinc/93/60/73/571936073.db2.gz HLWUKJUOPQJDOL-ZCFIWIBFSA-N -1 2 182.244 2.163 10 0 AEAELM C[C@H](C(=O)[O-])c1ccc(S)cc1 39632234 571936836 /nfs/dbraw/zinc/93/68/36/571936836.db2.gz HLWUKJUOPQJDOL-LURJTMIESA-N -1 2 182.244 2.163 10 0 AEAELM COc1ccc(S)c([S-])c1 34082038 572053461 /nfs/dbraw/zinc/05/34/61/572053461.db2.gz FZHNRVDFFKSBCS-UHFFFAOYSA-N -1 2 172.274 2.273 10 0 AEAELM COc1ccc([S-])c(S)c1 34082038 572053464 /nfs/dbraw/zinc/05/34/64/572053464.db2.gz FZHNRVDFFKSBCS-UHFFFAOYSA-N -1 2 172.274 2.273 10 0 AEAELM COc1cccc(NC(=S)[S-])c1 34253060 572066683 /nfs/dbraw/zinc/06/66/83/572066683.db2.gz SRXXJORALGUGLJ-UHFFFAOYSA-N -1 2 199.300 2.322 10 0 AEAELM C[C@@H](C(=O)[O-])c1cccc(S)c1 34310535 572070950 /nfs/dbraw/zinc/07/09/50/572070950.db2.gz ROAXGZXQOOVBQG-ZCFIWIBFSA-N -1 2 182.244 2.163 10 0 AEAELM C[C@H](C(=O)[O-])c1cccc(S)c1 34310534 572072621 /nfs/dbraw/zinc/07/26/21/572072621.db2.gz ROAXGZXQOOVBQG-LURJTMIESA-N -1 2 182.244 2.163 10 0 AEAELM Cc1ccc(S)c(/C=C\C(=O)[O-])c1 208721785 572576630 /nfs/dbraw/zinc/57/66/30/572576630.db2.gz MUQBPFIPXCZMLV-HYXAFXHYSA-N -1 2 194.255 2.382 10 0 AEAELM CCOc1c(S)cccc1C(=O)[O-] 238258907 573045438 /nfs/dbraw/zinc/04/54/38/573045438.db2.gz BLSYPXBBKRQQGD-UHFFFAOYSA-N -1 2 198.243 2.072 10 0 AEAELM CCOc1cc(S)ccc1C(=O)[O-] 238271541 573085372 /nfs/dbraw/zinc/08/53/72/573085372.db2.gz NFCOPECEPRQRBX-UHFFFAOYSA-N -1 2 198.243 2.072 10 0 AEAELM CCOc1cccc(C(=O)[O-])c1S 238298921 573136477 /nfs/dbraw/zinc/13/64/77/573136477.db2.gz KPHNLRSVHBXLEO-UHFFFAOYSA-N -1 2 198.243 2.072 10 0 AEAELM CCc1ccc(S)c(C(=O)[O-])c1 238289353 573138283 /nfs/dbraw/zinc/13/82/83/573138283.db2.gz WAFYUCYHXOVVJR-UHFFFAOYSA-N -1 2 182.244 2.236 10 0 AEAELM CCc1ccc(S)c(CC(=O)[O-])c1 238289395 573140154 /nfs/dbraw/zinc/14/01/54/573140154.db2.gz NVIKRLOGTDKGKD-UHFFFAOYSA-N -1 2 196.271 2.165 10 0 AEAELM CCc1cccc(CC(=O)[O-])c1S 238298399 573168351 /nfs/dbraw/zinc/16/83/51/573168351.db2.gz SUPLVCQZMZXUNW-UHFFFAOYSA-N -1 2 196.271 2.165 10 0 AEAELM CCc1cccc(S)c1CC(=O)[O-] 238302787 573197772 /nfs/dbraw/zinc/19/77/72/573197772.db2.gz UGVIKOFPKGAPFI-UHFFFAOYSA-N -1 2 196.271 2.165 10 0 AEAELM CCc1c[nH]c(=O)c2c(O)cccc12 258252607 573214781 /nfs/dbraw/zinc/21/47/81/573214781.db2.gz QFSMSJGCVDVSLF-UHFFFAOYSA-N -1 2 189.214 2.208 10 0 AEAELM CCc1cc(CC(=O)[O-])ccc1S 238322081 573227221 /nfs/dbraw/zinc/22/72/21/573227221.db2.gz ADNQZSCSMHBOBX-UHFFFAOYSA-N -1 2 196.271 2.165 10 0 AEAELM CCc1cc(C(=O)[O-])ccc1S 238318613 573255135 /nfs/dbraw/zinc/25/51/35/573255135.db2.gz UKQQANUYAANQGC-UHFFFAOYSA-N -1 2 182.244 2.236 10 0 AEAELM CCc1cc(S)cc(CC(=O)[O-])c1 238342624 573327538 /nfs/dbraw/zinc/32/75/38/573327538.db2.gz JEMVNACOZFVKHW-UHFFFAOYSA-N -1 2 196.271 2.165 10 0 AEAELM CCc1cc(S)cc(C(=O)[O-])c1 238342583 573327223 /nfs/dbraw/zinc/32/72/23/573327223.db2.gz DWLJLHRHFODCKS-UHFFFAOYSA-N -1 2 182.244 2.236 10 0 AEAELM CCc1cc(S)ccc1CC(=O)[O-] 238342836 573327452 /nfs/dbraw/zinc/32/74/52/573327452.db2.gz RBDXDRCONSCVFK-UHFFFAOYSA-N -1 2 196.271 2.165 10 0 AEAELM CCc1ccc(CC(=O)[O-])c(S)c1 238359661 573332634 /nfs/dbraw/zinc/33/26/34/573332634.db2.gz SUUROAPLHISOQF-UHFFFAOYSA-N -1 2 196.271 2.165 10 0 AEAELM CCc1ccc(C(=O)[O-])c(S)c1 238354301 573335627 /nfs/dbraw/zinc/33/56/27/573335627.db2.gz OXZRYEDAIYVESE-UHFFFAOYSA-N -1 2 182.244 2.236 10 0 AEAELM Cc1ccc(C(=O)[O-])c(S)c1C 238450253 573619525 /nfs/dbraw/zinc/61/95/25/573619525.db2.gz QJGUDFMTJDGZFP-UHFFFAOYSA-N -1 2 182.244 2.290 10 0 AEAELM Cc1ccc(S)c(/C=C/C(=O)[O-])c1 75596741 573641557 /nfs/dbraw/zinc/64/15/57/573641557.db2.gz MUQBPFIPXCZMLV-HWKANZROSA-N -1 2 194.255 2.382 10 0 AEAELM Cc1cc(O)c([S-])cc1S 238472761 573661828 /nfs/dbraw/zinc/66/18/28/573661828.db2.gz QCDCXHZRHRFRLN-UHFFFAOYSA-N -1 2 172.274 2.278 10 0 AEAELM Cc1cc(O)c(S)cc1[S-] 238472761 573661835 /nfs/dbraw/zinc/66/18/35/573661835.db2.gz QCDCXHZRHRFRLN-UHFFFAOYSA-N -1 2 172.274 2.278 10 0 AEAELM CC(C)(C(=O)[O-])c1ccc(S)cc1 238111949 573784773 /nfs/dbraw/zinc/78/47/73/573784773.db2.gz YSOKOACHRTZXLH-UHFFFAOYSA-N -1 2 196.271 2.338 10 0 AEAELM CC(C)(C(=O)[O-])c1ccccc1S 238112798 573785132 /nfs/dbraw/zinc/78/51/32/573785132.db2.gz BYJDHSOHARSFMB-UHFFFAOYSA-N -1 2 196.271 2.338 10 0 AEAELM Cc1cc(C(=O)[O-])cc(S)c1C 125100402 573788623 /nfs/dbraw/zinc/78/86/23/573788623.db2.gz NROKLSHSBSHSRJ-UHFFFAOYSA-N -1 2 182.244 2.290 10 0 AEAELM Cc1cc(S)cc([S-])c1O 238504411 573790741 /nfs/dbraw/zinc/79/07/41/573790741.db2.gz RBJKJLCNZCLUCF-UHFFFAOYSA-N -1 2 172.274 2.278 10 0 AEAELM Cc1cc([S-])cc(S)c1O 238504411 573790750 /nfs/dbraw/zinc/79/07/50/573790750.db2.gz RBJKJLCNZCLUCF-UHFFFAOYSA-N -1 2 172.274 2.278 10 0 AEAELM CCc1ccc(C(=O)[O-])cc1S 125099901 573790968 /nfs/dbraw/zinc/79/09/68/573790968.db2.gz AQJPUDIUYVNZAN-UHFFFAOYSA-N -1 2 182.244 2.236 10 0 AEAELM Cc1cc(C)c(C(=O)[O-])c(S)c1 238536110 573845046 /nfs/dbraw/zinc/84/50/46/573845046.db2.gz DFGUGFZUQUCLNG-UHFFFAOYSA-N -1 2 182.244 2.290 10 0 AEAELM Cc1c(S)ccc(C(=O)[O-])c1C 238540447 573867968 /nfs/dbraw/zinc/86/79/68/573867968.db2.gz JFAFIQBAPOVWRJ-UHFFFAOYSA-N -1 2 182.244 2.290 10 0 AEAELM C/C(=C\C(=O)[O-])c1ccccc1S 75596743 166048431 /nfs/dbraw/zinc/04/84/31/166048431.db2.gz DEGWGOAKJCSYNG-VOTSOKGWSA-N -1 2 194.255 2.463 10 0 AEAELM Fc1ccc(S)c([S-])c1 34115391 169084483 /nfs/dbraw/zinc/08/44/83/169084483.db2.gz WMQZOIDEEYABNL-UHFFFAOYSA-N -1 2 160.238 2.403 10 0 AEAELM Fc1ccc([S-])c(S)c1 34115391 169084485 /nfs/dbraw/zinc/08/44/85/169084485.db2.gz WMQZOIDEEYABNL-UHFFFAOYSA-N -1 2 160.238 2.403 10 0 AEAELM O=C([O-])/C=C/c1ccccc1S 39348643 169334622 /nfs/dbraw/zinc/33/46/22/169334622.db2.gz PDXIRRHBYATHAH-AATRIKPKSA-N -1 2 180.228 2.073 10 0 AEAELM O=C([O-])/C=C\c1ccc(S)cc1 33613346 169335132 /nfs/dbraw/zinc/33/51/32/169335132.db2.gz SLKXZKKNPSNVQO-UTCJRWHESA-N -1 2 180.228 2.073 10 0 AEAELM O=C([O-])C1N=c2ccccc2=C1S 75581214 171219608 /nfs/dbraw/zinc/21/96/08/171219608.db2.gz WLSRMTYFZGSCMN-UHFFFAOYSA-N -1 2 193.227 2.155 10 0 AEAELM Oc1ccccc1NC(=S)[S-] 149262939 344063716 /nfs/dbraw/zinc/06/37/16/344063716.db2.gz BYBIBRDZUJBDBT-UHFFFAOYSA-N -1 2 185.273 2.019 10 0 AEAELM Cc1cc(C)c(S)c(C(=O)[O-])c1 148372030 344053870 /nfs/dbraw/zinc/05/38/70/344053870.db2.gz VDSZTQVTDQOAST-UHFFFAOYSA-N -1 2 182.244 2.290 10 0 AEAELM Cc1cc(C(=O)[O-])cc(C)c1S 238528003 344810768 /nfs/dbraw/zinc/81/07/68/344810768.db2.gz BTHOGPPQCHLJSG-UHFFFAOYSA-N -1 2 182.244 2.290 10 0 AEAELM Oc1cc(Cl)cc(-c2[nH]cc[nH+]2)c1 306422809 345279657 /nfs/dbraw/zinc/27/96/57/345279657.db2.gz FGRXEIVBPDAERR-UHFFFAOYSA-N -1 2 194.621 2.436 10 0 AEAELM Cc1ccc(S)c(C)c1C(=O)[O-] 306538112 345411674 /nfs/dbraw/zinc/41/16/74/345411674.db2.gz SJAZYYMGGOYGFJ-UHFFFAOYSA-N -1 2 182.244 2.290 10 0 AEAELM Fc1cc(S)ccc1[S-] 117662872 573357594 /nfs/dbraw/zinc/35/75/94/573357594.db2.gz BXWMIWGNWFIUSO-UHFFFAOYSA-N -1 2 160.238 2.403 10 0 AEAELM Cc1ccc(C)c(C(=O)[O-])c1S 75576016 573629237 /nfs/dbraw/zinc/62/92/37/573629237.db2.gz ATLDTZYJKHYXIF-UHFFFAOYSA-N -1 2 182.244 2.290 10 0 AEAELM CC(C)(C(=O)[O-])c1cccc(S)c1 238112453 573782221 /nfs/dbraw/zinc/78/22/21/573782221.db2.gz OTWDRTVPHIYESZ-UHFFFAOYSA-N -1 2 196.271 2.338 10 0 AEAELM Cc1cc(C)c(C(=O)[O-])cc1S 125098280 573787136 /nfs/dbraw/zinc/78/71/36/573787136.db2.gz NEOMDPJTPPPLOQ-UHFFFAOYSA-N -1 2 182.244 2.290 10 0 AEAELM