smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)C(=O)Nc1ccccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000047211971 551152657 /nfs/dbraw/zinc/15/26/57/551152657.db2.gz DUVJSMUZZQQMQR-UHFFFAOYSA-N 0 2 377.451 2.586 20 10 GFCDLN CS[C@@H]1CCN(C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O)C1 ZINC000295520849 563251498 /nfs/dbraw/zinc/25/14/98/563251498.db2.gz INLRWPRXRRRPKI-GFCCVEGCSA-N 0 2 398.531 2.832 20 10 GFCDLN Cc1cc(O)ccc1NS(=O)(=O)c1cc(S(C)(=O)=O)sc1Cl ZINC000770636477 656325039 /nfs/dbraw/zinc/32/50/39/656325039.db2.gz VNNRFFDPSFSMAP-UHFFFAOYSA-N 0 2 381.884 2.620 20 10 GFCDLN CCc1oc(C(=O)OC)cc1S(=O)(=O)Nc1cc(Cl)c(O)cc1F ZINC000808115917 659878409 /nfs/dbraw/zinc/87/84/09/659878409.db2.gz ZAZAOFYKTFWPCM-UHFFFAOYSA-N 0 2 377.777 2.928 20 10 GFCDLN Cc1ncc(S(=O)(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)n1C ZINC000863434946 662332160 /nfs/dbraw/zinc/33/21/60/662332160.db2.gz WQLCMRUABGYLKW-UHFFFAOYSA-N 0 2 376.463 2.588 20 10 GFCDLN CSc1cc2c(cc1NS(=O)(=O)c1cccc3nsnc31)OCCO2 ZINC000522253871 564648055 /nfs/dbraw/zinc/64/80/55/564648055.db2.gz JMGIJUUAIGFOJL-UHFFFAOYSA-N 0 2 395.487 2.985 20 10 GFCDLN O=C([O-])/C=C/c1ccc(N2CCC[N@H+](Cc3cscn3)CC2)c([N+](=O)[O-])c1 ZINC000739624858 600126711 /nfs/dbraw/zinc/12/67/11/600126711.db2.gz MEPBXVDBXRLMBP-HWKANZROSA-N 0 2 388.449 2.861 20 10 GFCDLN O=C([O-])/C=C/c1ccc(N2CCC[N@@H+](Cc3cscn3)CC2)c([N+](=O)[O-])c1 ZINC000739624858 600126714 /nfs/dbraw/zinc/12/67/14/600126714.db2.gz MEPBXVDBXRLMBP-HWKANZROSA-N 0 2 388.449 2.861 20 10 GFCDLN CCn1ccnc1C[N@@H+]1CCCN(c2ccc(/C=C\C(=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000737302894 600214345 /nfs/dbraw/zinc/21/43/45/600214345.db2.gz LSUQHUBYRHXFEF-ALCCZGGFSA-N 0 2 399.451 2.621 20 10 GFCDLN CCn1ccnc1C[N@H+]1CCCN(c2ccc(/C=C\C(=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000737302894 600214346 /nfs/dbraw/zinc/21/43/46/600214346.db2.gz LSUQHUBYRHXFEF-ALCCZGGFSA-N 0 2 399.451 2.621 20 10 GFCDLN Cc1cc(C(=O)C[N@H+](CC(=O)[O-])C2CCOCC2)c(C)n1-c1cccc(F)c1 ZINC000832858366 601596231 /nfs/dbraw/zinc/59/62/31/601596231.db2.gz DIFACYBRVYXDKM-UHFFFAOYSA-N 0 2 388.439 2.982 20 10 GFCDLN Cc1cc(C(=O)C[N@@H+](CC(=O)[O-])C2CCOCC2)c(C)n1-c1cccc(F)c1 ZINC000832858366 601596233 /nfs/dbraw/zinc/59/62/33/601596233.db2.gz DIFACYBRVYXDKM-UHFFFAOYSA-N 0 2 388.439 2.982 20 10 GFCDLN COCCn1cc(S(=O)(=O)Nc2nc(-c3ccc(C)s3)cs2)cn1 ZINC000269584500 655014155 /nfs/dbraw/zinc/01/41/55/655014155.db2.gz BYXYANMYZOCUIU-UHFFFAOYSA-N 0 2 384.508 2.824 20 10 GFCDLN COCCn1cc(S(=O)(=O)Nc2nc(-c3ccccc3)c(C)s2)cn1 ZINC000747751680 655783012 /nfs/dbraw/zinc/78/30/12/655783012.db2.gz QWBCTUQGRZXVSN-UHFFFAOYSA-N 0 2 378.479 2.762 20 10 GFCDLN Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1C(N)=O ZINC000758161310 655924565 /nfs/dbraw/zinc/92/45/65/655924565.db2.gz BQBATJBPGGPBHY-UHFFFAOYSA-N 0 2 375.233 2.907 20 10 GFCDLN COc1ccc(F)cc1-c1csc(NS(=O)(=O)c2cn(C)nc2C)n1 ZINC000808530109 659896934 /nfs/dbraw/zinc/89/69/34/659896934.db2.gz MKTYRZSKQGKMDR-UHFFFAOYSA-N 0 2 382.442 2.801 20 10 GFCDLN COc1ccc(C)cc1-c1csc(NS(=O)(=O)c2cn(C)nc2C)n1 ZINC000808527988 659896973 /nfs/dbraw/zinc/89/69/73/659896973.db2.gz SPKMXPOBIPJOAS-UHFFFAOYSA-N 0 2 378.479 2.970 20 10 GFCDLN COC(=O)[C@H]1C[C@H](OC)CCN1Cc1cc(Cl)cc(Br)c1O ZINC000894415887 663460283 /nfs/dbraw/zinc/46/02/83/663460283.db2.gz QBBZGSNYTSWRRC-DGCLKSJQSA-N 0 2 392.677 2.961 20 10 GFCDLN CC(C)Oc1cc(O)ccc1NS(=O)(=O)c1cn(C)nc1C(F)(F)F ZINC000295217357 563236209 /nfs/dbraw/zinc/23/62/09/563236209.db2.gz QMCYAAFVJAJWMN-UHFFFAOYSA-N 0 2 379.360 2.733 20 10 GFCDLN Cc1cc(C(=O)C[NH+]2CCC([C@H](O)C(=O)[O-])CC2)c(C)n1-c1cccc(C)c1 ZINC000833752562 604985393 /nfs/dbraw/zinc/98/53/93/604985393.db2.gz YEWDRBFYICLEOC-NRFANRHFSA-N 0 2 384.476 2.743 20 10 GFCDLN COC(=O)c1cc(S(=O)(=O)Nc2nc(-c3cccnc3)cs2)cs1 ZINC000743046068 655725713 /nfs/dbraw/zinc/72/57/13/655725713.db2.gz NITBDICXKKEBOE-UHFFFAOYSA-N 0 2 381.460 2.854 20 10 GFCDLN O=[S@](c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1)C(F)(F)F ZINC000765098066 656131519 /nfs/dbraw/zinc/13/15/19/656131519.db2.gz MBNBILIZYGJIEN-XMMPIXPASA-N 0 2 391.352 2.651 20 10 GFCDLN CCCn1c(C)cc(-c2csc(NS(=O)(=O)c3cnnn3C)n2)c1C ZINC000863433756 662331916 /nfs/dbraw/zinc/33/19/16/662331916.db2.gz JDFBEFUZPLCFEV-UHFFFAOYSA-N 0 2 380.499 2.568 20 10 GFCDLN Cn1ccnc1CN1CCN(Cc2cc(Cl)cc(Br)c2O)CC1 ZINC000894003580 663436679 /nfs/dbraw/zinc/43/66/79/663436679.db2.gz CSJGNBKKLWJGNR-UHFFFAOYSA-N 0 2 399.720 2.859 20 10 GFCDLN COc1ccc(O)c([C@@H](C)NS(=O)(=O)c2c(F)c(F)cc(F)c2F)c1 ZINC000193768555 655412144 /nfs/dbraw/zinc/41/21/44/655412144.db2.gz CCDAXWQSIXXPHM-SSDOTTSWSA-N 0 2 379.331 2.997 20 10 GFCDLN O=C(NCCCSc1nccs1)c1ccc(CNC(=O)C(F)(F)F)o1 ZINC000859350497 662155396 /nfs/dbraw/zinc/15/53/96/662155396.db2.gz CILBFGTUXDKWRG-UHFFFAOYSA-N 0 2 393.412 2.827 20 10 GFCDLN CCc1nn(C)cc1S(=O)(=O)Nc1nc(-c2ccccc2OC)cs1 ZINC000886393761 663109604 /nfs/dbraw/zinc/10/96/04/663109604.db2.gz BAYHNTFCWXUBPN-UHFFFAOYSA-N 0 2 378.479 2.915 20 10 GFCDLN C[C@@H](O)c1cn(C2CN(Cc3cc(Cl)cc(Br)c3O)C2)nn1 ZINC000894428967 663461012 /nfs/dbraw/zinc/46/10/12/663461012.db2.gz IQSMDFVNPJJKGB-MRVPVSSYSA-N 0 2 387.665 2.510 20 10 GFCDLN O=S(=O)(Nc1ccc(Br)cc1O)c1cccc2nsnc21 ZINC000525687312 564705620 /nfs/dbraw/zinc/70/56/20/564705620.db2.gz IWSULGTUTJAKEB-UHFFFAOYSA-N 0 2 386.252 2.960 20 10 GFCDLN Cc1cc(C(=O)C[N@H+](C)CCc2noc(C)n2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000738853941 600095772 /nfs/dbraw/zinc/09/57/72/600095772.db2.gz ACQLNCWBJWGDSU-UHFFFAOYSA-N 0 2 396.447 2.841 20 10 GFCDLN Cc1cc(C(=O)C[N@@H+](C)CCc2noc(C)n2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000738853941 600095775 /nfs/dbraw/zinc/09/57/75/600095775.db2.gz ACQLNCWBJWGDSU-UHFFFAOYSA-N 0 2 396.447 2.841 20 10 GFCDLN O=S(=O)(Nc1nc(-c2ccc(F)cc2)cs1)c1cnn2c1OCCC2 ZINC000820801695 660307421 /nfs/dbraw/zinc/30/74/21/660307421.db2.gz ANYQDSOWUCPMJB-UHFFFAOYSA-N 0 2 380.426 2.729 20 10 GFCDLN Cc1nc(C)c(-c2csc(NS(=O)(=O)c3cnc4n3CCC4)n2)s1 ZINC000783595259 657243983 /nfs/dbraw/zinc/24/39/83/657243983.db2.gz NHKWQTKWEMZYSM-UHFFFAOYSA-N 0 2 381.508 2.827 20 10 GFCDLN CCn1cc(-c2[nH]ncc2C(=O)NCc2cc(Br)ccc2O)cn1 ZINC000804736446 659676034 /nfs/dbraw/zinc/67/60/34/659676034.db2.gz SSHDEZVQMGBUPJ-UHFFFAOYSA-N 0 2 390.241 2.691 20 10 GFCDLN Cc1nn(C)cc1S(=O)(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000808525554 659896677 /nfs/dbraw/zinc/89/66/77/659896677.db2.gz CLICKBDKOCJTRC-UHFFFAOYSA-N 0 2 379.423 2.561 20 10 GFCDLN NS(=O)(=O)c1cccc2c1CCN(Cc1cc(Cl)cc(Cl)c1O)C2 ZINC000877761105 662883003 /nfs/dbraw/zinc/88/30/03/662883003.db2.gz AIQJFHQARKQRLG-UHFFFAOYSA-N 0 2 387.288 2.905 20 10 GFCDLN CCNC(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc32)c(C)c1 ZINC000055651891 551174391 /nfs/dbraw/zinc/17/43/91/551174391.db2.gz CHPBGVONGKSCKA-UHFFFAOYSA-N 0 2 376.463 2.550 20 10 GFCDLN O=S(=O)(Nc1nc(-c2ccccc2)cs1)c1cnn([C@@H]2CCOC2)c1 ZINC000155900802 551510597 /nfs/dbraw/zinc/51/05/97/551510597.db2.gz NKELPWPXNJOTIC-CYBMUJFWSA-N 0 2 376.463 2.769 20 10 GFCDLN CN(C)C(=O)c1cccc(S(=O)(=O)Nc2nc(-c3ccco3)cs2)c1 ZINC000127805809 654834437 /nfs/dbraw/zinc/83/44/37/654834437.db2.gz BZADEEPCSZCGLJ-UHFFFAOYSA-N 0 2 377.447 2.906 20 10 GFCDLN COC(=O)c1cc(S(=O)(=O)Nc2nc(-c3cccs3)cs2)cn1C ZINC000174323628 655199129 /nfs/dbraw/zinc/19/91/29/655199129.db2.gz VIDKECCJNYEAOW-UHFFFAOYSA-N 0 2 383.476 2.798 20 10 GFCDLN Cn1c(=O)oc2cc(S(=O)(=O)Nc3nc(-c4ccco4)cs3)ccc21 ZINC000193887476 655412984 /nfs/dbraw/zinc/41/29/84/655412984.db2.gz VNTXJSGIKNQVLK-UHFFFAOYSA-N 0 2 377.403 2.649 20 10 GFCDLN CCCCn1cc(S(=O)(=O)Nc2nc(-c3cnn(C)c3)cs2)c(C)n1 ZINC000872002994 662751254 /nfs/dbraw/zinc/75/12/54/662751254.db2.gz JQGDBNAXSAUWQF-UHFFFAOYSA-N 0 2 380.499 2.649 20 10 GFCDLN O=S(=O)(Nc1nc(-c2cccs2)cs1)c1cnn([C@H]2CCOC2)c1 ZINC000155908112 551510191 /nfs/dbraw/zinc/51/01/91/551510191.db2.gz JXAFYRQYJXREPH-JTQLQIEISA-N 0 2 382.492 2.830 20 10 GFCDLN O=C(NC[C@H]1CCSC1)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000279179700 563286526 /nfs/dbraw/zinc/28/65/26/563286526.db2.gz 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/nfs/dbraw/zinc/31/37/96/658313796.db2.gz FYDGTHQLDOLXOZ-UHFFFAOYSA-N 0 2 382.463 2.882 20 10 GFCDLN O=S1(=O)CCC[C@@]2(C(F)(F)F)CN(Cc3ccc(F)c(F)c3O)C[C@H]21 ZINC000898454721 663650411 /nfs/dbraw/zinc/65/04/11/663650411.db2.gz XENJSPJMIHODSF-BXUZGUMPSA-N 0 2 385.354 2.612 20 10 GFCDLN CNC(=O)c1cc(NS(=O)(=O)c2cccc3nsnc32)ccc1Cl ZINC000055648496 551173913 /nfs/dbraw/zinc/17/39/13/551173913.db2.gz ZIEDWVIIZUIDHR-UHFFFAOYSA-N 0 2 382.854 2.505 20 10 GFCDLN O=C1NCCc2ccc(S(=O)(=O)Nc3cc(Cl)c(O)c(Cl)c3)cc21 ZINC000184536362 552338332 /nfs/dbraw/zinc/33/83/32/552338332.db2.gz PDKWLVRTSKKLIT-UHFFFAOYSA-N 0 2 387.244 2.786 20 10 GFCDLN CCOC(=O)Nc1ccc(NCc2cc([N+](=O)[O-])ccc2O)cc1-c1nn[nH]n1 ZINC000825552661 609487255 /nfs/dbraw/zinc/48/72/55/609487255.db2.gz CMITVNAQDFRVKA-UHFFFAOYSA-N 0 2 399.367 2.661 20 10 GFCDLN CS(=O)(=O)c1ccc(S(=O)(=O)Nc2nc(-c3ccco3)cs2)cc1 ZINC000127809439 654834336 /nfs/dbraw/zinc/83/43/36/654834336.db2.gz LKEGPMYJSGPFKB-UHFFFAOYSA-N 0 2 384.460 2.607 20 10 GFCDLN 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