smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2C)cc1 ZINC000466346690 560884608 /nfs/dbraw/zinc/88/46/08/560884608.db2.gz MLQQEUNCBWSVQF-UHFFFAOYSA-N -2 1 374.418 2.410 20 30 FEEDML C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2C)c1 ZINC000476780513 561128290 /nfs/dbraw/zinc/12/82/90/561128290.db2.gz VPCUNCIGOYUSRU-UHFFFAOYSA-N -2 1 374.418 2.410 20 30 FEEDML CC(C)c1ccc([C@H]2C[C@@H]2C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1 ZINC000735922266 599012950 /nfs/dbraw/zinc/01/29/50/599012950.db2.gz DWAHGKVXOWEKLK-OLZOCXBDSA-N -2 1 362.397 2.327 20 30 FEEDML N#C[C@H](C(=O)[C@H]1C[C@H]1C(=O)[O-])c1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000739075537 599728683 /nfs/dbraw/zinc/72/86/83/599728683.db2.gz SUTJBLYKTMBXHQ-IVZWLZJFSA-N -2 1 357.391 2.173 20 30 FEEDML COc1ccc(C(=O)C=Cc2ccc(-c3nn[n-]n3)s2)cc1CC(=O)[O-] ZINC000821770164 606388854 /nfs/dbraw/zinc/38/88/54/606388854.db2.gz PZQMJOGVQDDSCU-HYXAFXHYSA-N -2 1 370.390 2.460 20 30 FEEDML CC(C)Cc1ccc([C@@H](C)C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1 ZINC000824280164 608077761 /nfs/dbraw/zinc/07/77/61/608077761.db2.gz FJKUKDSWLFEZQI-LLVKDONJSA-N -2 1 364.413 2.402 20 30 FEEDML C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1sccc1Br ZINC000572219084 670974324 /nfs/dbraw/zinc/97/43/24/670974324.db2.gz SSLFKKNQHMYRQL-ZETCQYMHSA-N -2 1 354.247 2.208 20 30 FEEDML C[C@@H](C#N)CNC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC000537643113 673398807 /nfs/dbraw/zinc/39/88/07/673398807.db2.gz LKUOFULLPRINIK-JTQLQIEISA-N -2 1 365.436 2.144 20 30 FEEDML Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1C(=O)[O-] ZINC000547888715 673897997 /nfs/dbraw/zinc/89/79/97/673897997.db2.gz LISQPWCEQKGKNW-UHFFFAOYSA-N -2 1 361.335 2.274 20 30 FEEDML C#C[C@H](CC)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000754366776 680351968 /nfs/dbraw/zinc/35/19/68/680351968.db2.gz LIQZETPOXKYBAF-LLVKDONJSA-N -2 1 364.448 2.396 20 30 FEEDML COc1ccc(S(=O)(=O)[N-]c2ccccc2CC#N)cc1CC(=O)[O-] ZINC000509378481 561796903 /nfs/dbraw/zinc/79/69/03/561796903.db2.gz LEPXRGYVIMMXKW-UHFFFAOYSA-N -2 1 360.391 2.189 20 30 FEEDML N#CCc1ccc([N-]S(=O)(=O)c2cc3c(c(C(=O)[O-])c2)OCCO3)cc1 ZINC000511192666 561860883 /nfs/dbraw/zinc/86/08/83/561860883.db2.gz LHDJZZVYLPWVDJ-UHFFFAOYSA-N -2 1 374.374 2.023 20 30 FEEDML COC(=O)c1cc([N-]S(=O)(=O)c2ccc(C#N)cc2C)ccc1C(=O)[O-] ZINC000831326924 600688964 /nfs/dbraw/zinc/68/89/64/600688964.db2.gz CCWKAPAIUNNYFP-UHFFFAOYSA-N -2 1 374.374 2.152 20 30 FEEDML CC(C)c1nc(-c2nn[n-]n2)c(N=NC(C)c2ccc([O-])c([N+](=O)[O-])c2)o1 ZINC000823962371 607530143 /nfs/dbraw/zinc/53/01/43/607530143.db2.gz JNCCJFVMAJYKFT-UHFFFAOYSA-N -2 1 372.345 2.428 20 30 FEEDML N#Cc1ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C23CC4CC(CC(C4)C2)C3)o1 ZINC000558475230 674498496 /nfs/dbraw/zinc/49/84/96/674498496.db2.gz JWVOJYURMGUBJM-DFKQUSKVSA-N -2 1 364.423 2.099 20 30 FEEDML CCN(CC(=O)[C@H](C#N)c1nc(=O)c2c3c(sc2[n-]1)CCCC3)C(=O)[O-] ZINC000739385640 602864260 /nfs/dbraw/zinc/86/42/60/602864260.db2.gz RZQGKJNJEWHUPS-JTQLQIEISA-N -2 1 374.422 2.452 20 30 FEEDML COc1ccccc1NC(=O)C(C#N)=C([O-])c1ccc(CNC(=O)[O-])o1 ZINC000829639051 604221830 /nfs/dbraw/zinc/22/18/30/604221830.db2.gz XVOVDCQKLSKTKQ-LLVKDONJSA-N -2 1 357.322 2.017 20 30 FEEDML Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])c(C(=O)[O-])c1 ZINC000547868497 673894691 /nfs/dbraw/zinc/89/46/91/673894691.db2.gz ISPULLRGAXXHDE-UHFFFAOYSA-N -3 1 360.347 2.064 20 30 FEEDML N#Cc1cccc(S(=O)(=O)[N-]c2cc3c(cc2C(=O)[O-])OCCCO3)c1 ZINC000013186553 324374190 /nfs/dbraw/zinc/37/41/90/324374190.db2.gz NWNMSHOLQRIDFT-UHFFFAOYSA-N -2 1 374.374 2.219 20 30 FEEDML CNc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)[O-])c1 ZINC000439245167 559990789 /nfs/dbraw/zinc/99/07/89/559990789.db2.gz IFGRTKJAVGRWMC-UHFFFAOYSA-N -2 1 361.379 2.108 20 30 FEEDML N#Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)CCC(=O)[O-])c2)cc1 ZINC000439628630 559998327 /nfs/dbraw/zinc/99/83/27/559998327.db2.gz ZPKBWCJLTVUEBL-UHFFFAOYSA-N -2 1 358.375 2.407 20 30 FEEDML N#Cc1ccc(S(=O)(=O)[N-][C@@H](CCSc2ccccc2)C(=O)[O-])o1 ZINC000569058671 568294597 /nfs/dbraw/zinc/29/45/97/568294597.db2.gz OJHSTGFZRAWOTJ-ZDUSSCGKSA-N -2 1 366.420 2.065 20 30 FEEDML CC(C)c1ccc([C@H]2C[C@H]2C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1 ZINC000735922265 599012944 /nfs/dbraw/zinc/01/29/44/599012944.db2.gz DWAHGKVXOWEKLK-CHWSQXEVSA-N -2 1 362.397 2.327 20 30 FEEDML N#Cc1cccc(S(=O)(=O)[N-]c2ccc3c(c2)CN(C(=O)[O-])CC3)c1 ZINC000740324215 602490954 /nfs/dbraw/zinc/49/09/54/602490954.db2.gz YLDFEAWLUGEUEC-UHFFFAOYSA-N -2 1 357.391 2.395 20 30 FEEDML CCC(C)(C)c1ccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1 ZINC000825042854 607809280 /nfs/dbraw/zinc/80/92/80/607809280.db2.gz AOFQQGZHZBCCAL-UHFFFAOYSA-N -2 1 350.386 2.401 20 30 FEEDML CC(=N[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1csc(C(=O)[O-])c1 ZINC000814865680 674885372 /nfs/dbraw/zinc/88/53/72/674885372.db2.gz WFXSSUPQZHUGAD-UHFFFAOYSA-N -2 1 369.380 2.057 20 30 FEEDML N#Cc1ccc(S(=O)(=O)[N-]C[C@@H](CCC(=O)[O-])C(F)(F)F)c(F)c1 ZINC000596036434 673351185 /nfs/dbraw/zinc/35/11/85/673351185.db2.gz RXXWZXRBZPANTF-SECBINFHSA-N -2 1 368.308 2.019 20 30 FEEDML Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1cc2c(c(C(=O)[O-])c1)OCCO2 ZINC000484961098 561309370 /nfs/dbraw/zinc/30/93/70/561309370.db2.gz ATMRCCGAMYPYSD-UHFFFAOYSA-N -2 1 374.374 2.137 20 30 FEEDML C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(C)c2)c1 ZINC000476729073 561127051 /nfs/dbraw/zinc/12/70/51/561127051.db2.gz BIGFZJNMIXRWRP-UHFFFAOYSA-N -2 1 374.418 2.410 20 30 FEEDML COc1cccc(NC(=O)C(C#N)=C([O-])c2ccc(CNC(=O)[O-])o2)c1 ZINC000829572288 604221856 /nfs/dbraw/zinc/22/18/56/604221856.db2.gz XUSCPCZWLLCSRJ-ZDUSSCGKSA-N -2 1 357.322 2.017 20 30 FEEDML C[C@@H](CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)Cc1ccc(Cl)cc1 ZINC000824384948 608278481 /nfs/dbraw/zinc/27/84/81/608278481.db2.gz IKCDOMLHAWUCKQ-SECBINFHSA-N -2 1 370.804 2.322 20 30 FEEDML CC(=NN=C1[N-]S(=O)(=O)c2ccccc21)[C@H](C)CCCCC(=O)[O-] ZINC000814798413 674880357 /nfs/dbraw/zinc/88/03/57/674880357.db2.gz FKWPRGGCFIXMRS-LLVKDONJSA-N -2 1 351.428 2.382 20 30 FEEDML COc1ccc([O-])c(S(=O)(=O)[N-]c2nn(C(C)(C)C)cc2C#N)c1 ZINC000539399393 673488374 /nfs/dbraw/zinc/48/83/74/673488374.db2.gz LYTOJMXOYSKPRF-UHFFFAOYSA-N -2 1 350.400 2.025 20 30 FEEDML N#Cc1ccc(S(=O)(=O)[N-]C[C@@H](Cc2ccc(Cl)cc2)C(=O)[O-])o1 ZINC000554533659 674322270 /nfs/dbraw/zinc/32/22/70/674322270.db2.gz XYUKPBXUEMBHFH-LLVKDONJSA-N -2 1 368.798 2.026 20 30 FEEDML C=CCN(CCc1ccco1)C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000496653021 561495135 /nfs/dbraw/zinc/49/51/35/561495135.db2.gz UVBDQJWQYGWCLF-UHFFFAOYSA-N -2 1 354.366 2.208 20 30 FEEDML Cc1c(C#N)cccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000431190262 559835608 /nfs/dbraw/zinc/83/56/08/559835608.db2.gz AWNUDECICKRHGW-UHFFFAOYSA-N -3 1 360.347 2.064 20 30 FEEDML CNc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(O)cc1C ZINC000439249505 559990862 /nfs/dbraw/zinc/99/08/62/559990862.db2.gz KDBPVRHLUBJUPZ-UHFFFAOYSA-N -2 1 361.379 2.113 20 30 FEEDML Cc1c([N+](=O)[O-])cc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(C#N)c1 ZINC000447342340 560160717 /nfs/dbraw/zinc/16/07/17/560160717.db2.gz UGGMGEVQOXBYSN-UHFFFAOYSA-N -2 1 361.335 2.274 20 30 FEEDML COC(=O)c1ccc([N-]S(=O)(=O)c2cc(C#N)ccc2C)cc1C(=O)[O-] ZINC000831434831 600689531 /nfs/dbraw/zinc/68/95/31/600689531.db2.gz GAYMLVNVMMDKHW-UHFFFAOYSA-N -2 1 374.374 2.152 20 30 FEEDML CC(C)c1nc(-c2nn[n-]n2)c(N=NC(C)c2cc([N+](=O)[O-])ccc2[O-])o1 ZINC000823962367 607965008 /nfs/dbraw/zinc/96/50/08/607965008.db2.gz JKPOEAPADMKSJN-UHFFFAOYSA-N -2 1 372.345 2.428 20 30 FEEDML Cc1csc(C(C#N)=C([O-])c2ccc3c(c2)[n-]c(=S)n(C)c3=O)n1 ZINC000122325716 671965256 /nfs/dbraw/zinc/96/52/56/671965256.db2.gz HWYKPMSXKXDQLP-NSHDSACASA-N -2 1 356.432 2.477 20 30 FEEDML C=CCC[C@H]([N-]S(=O)(=O)c1cc(Cl)c(F)cc1[N+](=O)[O-])C(=O)[O-] ZINC000837288242 680581014 /nfs/dbraw/zinc/58/10/14/680581014.db2.gz MQPUGEWSAHYMHE-VIFPVBQESA-N -2 1 366.754 2.085 20 30 FEEDML C=CCCCS(=O)(=O)[N-]c1c(C(=O)[O-])cc(OC)c(OC)c1OC ZINC000291946284 552677482 /nfs/dbraw/zinc/67/74/82/552677482.db2.gz ZAOFDGCTBQOMQF-UHFFFAOYSA-N -2 1 359.400 2.119 20 30 FEEDML N#Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2O)ccc1Cl ZINC000437003203 559959392 /nfs/dbraw/zinc/95/93/92/559959392.db2.gz ZLISWFSCBTZBKP-UHFFFAOYSA-N -2 1 352.755 2.416 20 30 FEEDML N#Cc1ccc(S(=O)(=O)[N-][C@H](C(=O)[O-])C23CC4CC(CC(C4)C2)C3)o1 ZINC000558475235 674498513 /nfs/dbraw/zinc/49/85/13/674498513.db2.gz JWVOJYURMGUBJM-DRHNTUNPSA-N -2 1 364.423 2.099 20 30 FEEDML N#Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)CCC(=O)[O-])cc2)cc1 ZINC000481469170 561233280 /nfs/dbraw/zinc/23/32/80/561233280.db2.gz YXXRBMAOKRUUIY-UHFFFAOYSA-N -2 1 358.375 2.407 20 30 FEEDML N#Cc1cc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)ccc1Cl ZINC000391758257 558614855 /nfs/dbraw/zinc/61/48/55/558614855.db2.gz VRACIGWSIXYHBV-UHFFFAOYSA-N -2 1 366.782 2.476 20 30 FEEDML C#CCOc1ccc([N-]S(=O)(=O)c2ccc(Cl)nc2C(=O)[O-])cc1 ZINC000825631317 601840853 /nfs/dbraw/zinc/84/08/53/601840853.db2.gz BHODNFQGDFVZSR-UHFFFAOYSA-N -2 1 366.782 2.246 20 30 FEEDML C#C[C@@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000185347121 672525889 /nfs/dbraw/zinc/52/58/89/672525889.db2.gz FBTOZXLPMATVKI-SNVBAGLBSA-N -2 1 350.421 2.006 20 30 FEEDML Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1cc2c(cc1C(=O)[O-])OCO2 ZINC000544686255 673726515 /nfs/dbraw/zinc/72/65/15/673726515.db2.gz XNHCVPQVCCISKE-UHFFFAOYSA-N -2 1 360.347 2.094 20 30 FEEDML N#Cc1ccc(F)c(CS(=O)(=O)[N-]c2cccc(C(=O)[O-])c2O)c1 ZINC000547869943 673894940 /nfs/dbraw/zinc/89/49/40/673894940.db2.gz SATLDGLBXZYELK-UHFFFAOYSA-N -2 1 350.327 2.043 20 30 FEEDML CC(=CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)c1cccc(Cl)c1 ZINC000819765329 675313829 /nfs/dbraw/zinc/31/38/29/675313829.db2.gz OROQBCJJMVNUKZ-VMPITWQZSA-N -2 1 354.761 2.157 20 30 FEEDML N#CCc1ccccc1[N-]S(=O)(=O)c1cc2c(c(C(=O)[O-])c1)OCCO2 ZINC000509377520 561796871 /nfs/dbraw/zinc/79/68/71/561796871.db2.gz XCRADKBBGAEPGA-UHFFFAOYSA-N -2 1 374.374 2.023 20 30 FEEDML CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(C(=O)NC2CCCCC2)c([O-])c1 ZINC000416947162 559339796 /nfs/dbraw/zinc/33/97/96/559339796.db2.gz BMLHLJDIFIUNNH-CQSZACIVSA-N -2 1 365.455 2.499 20 30 FEEDML COc1ccc(CCC(=O)[O-])cc1[N-]S(=O)(=O)CC1(CC#N)CC1 ZINC000579600828 671747468 /nfs/dbraw/zinc/74/74/68/671747468.db2.gz WKGKVQRBPULFAS-UHFFFAOYSA-N -2 1 352.412 2.148 20 30 FEEDML N#Cc1ccc(S(=O)(=O)[N-][C@H](C(=O)[O-])c2ccc(Cl)c(F)c2)o1 ZINC000554431095 674316834 /nfs/dbraw/zinc/31/68/34/674316834.db2.gz YZYALYSLVAVULO-LBPRGKRZSA-N -2 1 358.734 2.048 20 30 FEEDML N#Cc1ccc(S(=O)(=O)[N-][C@H](CC(=O)[O-])c2cccc(Cl)c2)o1 ZINC000554429881 674316863 /nfs/dbraw/zinc/31/68/63/674316863.db2.gz KXKOYKWYPWSPJX-GFCCVEGCSA-N -2 1 354.771 2.299 20 30 FEEDML C=CCN(CCc1ccccc1)C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000155432572 545526052 /nfs/dbraw/zinc/52/60/52/545526052.db2.gz UEQXZGSFDCCANU-UHFFFAOYSA-N -2 1 364.405 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