smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)c1nc(CC(=O)[O-])no1 ZINC001589640069 949679484 /nfs/dbraw/zinc/67/94/84/949679484.db2.gz XLISKALCYKMIHY-NSHDSACASA-N -2 3 378.410 1.667 20 30 GDEDHL C#CCN(CC(=O)[O-])C(=O)CC[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC001588401852 958086192 /nfs/dbraw/zinc/08/61/92/958086192.db2.gz FIHRMXZFSLQPPR-UHFFFAOYSA-N -2 3 393.248 1.208 20 30 GDEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H]2CCCC[C@H]2C(=O)[O-])ccc1F ZINC001588847959 984368499 /nfs/dbraw/zinc/36/84/99/984368499.db2.gz WBMNNHFDWLWFRO-OCCSQVGLSA-N -2 3 384.429 1.663 20 30 GDEDHL C[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2cnc(C)c(C#N)c2)ccc1F ZINC000427303501 532180623 /nfs/dbraw/zinc/18/06/23/532180623.db2.gz ATWOFWQZEWECCE-UHFFFAOYSA-N -2 3 384.414 1.110 20 30 GDEDHL CSc1[n-]c(=O)c(C(=O)NCc2ccc(-c3nnn[n-]3)cc2F)cc1C#N ZINC000737187296 598322377 /nfs/dbraw/zinc/32/23/77/598322377.db2.gz PQLMKHOHMVSMSA-UHFFFAOYSA-N -2 3 385.384 1.630 20 30 GDEDHL CSc1[n-]c(=O)c(C(=O)NCc2ccc(-c3nn[n-]n3)cc2F)cc1C#N ZINC000737187296 598322379 /nfs/dbraw/zinc/32/23/79/598322379.db2.gz PQLMKHOHMVSMSA-UHFFFAOYSA-N -2 3 385.384 1.630 20 30 GDEDHL CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)nc1 ZINC000821128515 599304078 /nfs/dbraw/zinc/30/40/78/599304078.db2.gz WEYSNJBEIUNXJK-UHFFFAOYSA-N -2 3 384.425 1.756 20 30 GDEDHL C#CCSCC[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Br)cc1F ZINC000736087909 600589700 /nfs/dbraw/zinc/58/97/00/600589700.db2.gz MCHOVXFFEHJPIJ-UHFFFAOYSA-N -2 3 396.259 1.931 20 30 GDEDHL C[C@H](CC(=O)N[C@@H](C(=O)[O-])C(C)(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000736541302 600671970 /nfs/dbraw/zinc/67/19/70/600671970.db2.gz JHLSARTVHPFYEQ-YGRLFVJLSA-N -2 3 381.454 1.119 20 30 GDEDHL CC(C)C[C@H](CNC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000818325840 600895291 /nfs/dbraw/zinc/89/52/91/600895291.db2.gz JVYSULLVHHTUBW-QWHCGFSZSA-N -2 3 395.481 1.367 20 30 GDEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N(C)[C@@H]2CCN(C(=O)[O-])C2)ccc1F ZINC000823510848 603703755 /nfs/dbraw/zinc/70/37/55/603703755.db2.gz JXLPNOSDSPHMMP-GFCCVEGCSA-N -2 3 385.417 1.114 20 30 GDEDHL N#CC(C(=O)Nc1ccccn1)=C([O-])c1cnn([C@@H]2CCCN(C(=O)[O-])C2)c1 ZINC000833960855 605586579 /nfs/dbraw/zinc/58/65/79/605586579.db2.gz LWKWKMAWGAQYLH-KGLIPLIRSA-N -2 3 382.380 1.554 20 30 GDEDHL COc1ccc(CNC(=O)C(C#N)=C([O-])c2ccc(-c3nnn[n-]3)s2)cc1 ZINC000821798624 606176738 /nfs/dbraw/zinc/17/67/38/606176738.db2.gz HUUGWBHECSUJDK-GFCCVEGCSA-N -2 3 382.405 1.576 20 30 GDEDHL N#Cc1ccc(F)c(C[N-]S(=O)(=O)c2c(F)cc(-c3nn[n-]n3)cc2F)c1 ZINC000822829860 606894573 /nfs/dbraw/zinc/89/45/73/606894573.db2.gz MKXBSSXENJKVMN-UHFFFAOYSA-N -2 3 394.338 1.634 20 30 GDEDHL C=CCS(=O)(=O)[N-]C(=O)c1ccc(OCc2ccccc2-c2nnn[n-]2)cc1 ZINC000823932302 608275118 /nfs/dbraw/zinc/27/51/18/608275118.db2.gz TXXJLSIETYMJDK-UHFFFAOYSA-N -2 3 399.432 1.691 20 30 GDEDHL C=CCS(=O)(=O)[N-]C(=O)c1ccc(OCc2ccccc2-c2nn[n-]n2)cc1 ZINC000823932302 608275119 /nfs/dbraw/zinc/27/51/19/608275119.db2.gz TXXJLSIETYMJDK-UHFFFAOYSA-N -2 3 399.432 1.691 20 30 GDEDHL Cc1cccc([C@@H]([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)C(=O)[O-])c1 ZINC000548536639 953580784 /nfs/dbraw/zinc/58/07/84/953580784.db2.gz MHWZNEYUBQVVDY-OAHLLOKOSA-N -2 3 375.362 1.879 20 30 GDEDHL C[C@H](CC(=O)N1CCC(C)(C(=O)[O-])CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000843336930 969239464 /nfs/dbraw/zinc/23/94/64/969239464.db2.gz NWPUNSNPALHGBX-GFCCVEGCSA-N -2 3 393.465 1.217 20 30 GDEDHL C[C@@H](CC(=O)Nc1ccc(C(=O)[O-])nc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001592271295 977541646 /nfs/dbraw/zinc/54/16/46/977541646.db2.gz YWXHRCBSBSGWCA-JTQLQIEISA-N -2 3 388.405 1.236 20 30 GDEDHL Cc1cc(C)c(C(=O)[O-])cc1NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000788089560 978796409 /nfs/dbraw/zinc/79/64/09/978796409.db2.gz DHQOGAVSASEZRN-UHFFFAOYSA-N -2 3 387.417 1.679 20 30 GDEDHL C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br ZINC001588692846 983887109 /nfs/dbraw/zinc/88/71/09/983887109.db2.gz KXORSTKPMPLDHQ-ZCFIWIBFSA-N -3 3 382.188 1.438 20 30 GDEDHL C=CCOC[C@@H]([N-]S(=O)(=O)c1c(F)cccc1OC(F)(F)F)C(=O)[O-] ZINC001588865749 984419747 /nfs/dbraw/zinc/41/97/47/984419747.db2.gz AMCYDLGYAFBFRF-SECBINFHSA-N -2 3 387.307 1.658 20 30 GDEDHL CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@H]([N-]S(=O)(=O)c2occc2C(=O)[O-])C1 ZINC001589908851 988635217 /nfs/dbraw/zinc/63/52/17/988635217.db2.gz DPGCMFIFVLDKIR-MWLCHTKSSA-N -2 3 385.398 1.015 20 30 GDEDHL COC(=O)C1([N-]S(=O)(=O)c2ccc(C#N)cc2F)CCC(C(=O)[O-])CC1 ZINC001598725417 995514129 /nfs/dbraw/zinc/51/41/29/995514129.db2.gz ZMLCMGVEWWDDLZ-UHFFFAOYSA-N -2 3 384.385 1.162 20 30 GDEDHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ncc(C#N)s2)c(F)c1 ZINC000610725217 531089440 /nfs/dbraw/zinc/08/94/40/531089440.db2.gz NQZMKZPXOHOZPR-UHFFFAOYSA-N -2 3 376.416 1.326 20 30 GDEDHL CC[N-]S(=O)(=O)c1cc(F)ccc1[N-]S(=O)(=O)c1cncc(C#N)c1 ZINC000562235251 531742629 /nfs/dbraw/zinc/74/26/29/531742629.db2.gz UMUPEUJPKFCEQP-UHFFFAOYSA-N -2 3 384.414 1.191 20 30 GDEDHL N#CCc1ccc([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2[N+](=O)[O-])cc1 ZINC000737697497 599040297 /nfs/dbraw/zinc/04/02/97/599040297.db2.gz IIULDAHMDZMJQA-UHFFFAOYSA-N -2 3 385.365 1.642 20 30 GDEDHL N#CCc1ccc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2[N+](=O)[O-])cc1 ZINC000737697497 599040300 /nfs/dbraw/zinc/04/03/00/599040300.db2.gz IIULDAHMDZMJQA-UHFFFAOYSA-N -2 3 385.365 1.642 20 30 GDEDHL C#CCOc1cc(F)ccc1[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)cc1F ZINC000735380996 599097272 /nfs/dbraw/zinc/09/72/72/599097272.db2.gz QLEGCVZUXVANNO-UHFFFAOYSA-N -2 3 391.359 1.958 20 30 GDEDHL C#CCOc1cc(F)ccc1[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)cc1F ZINC000735380996 599097274 /nfs/dbraw/zinc/09/72/74/599097274.db2.gz QLEGCVZUXVANNO-UHFFFAOYSA-N -2 3 391.359 1.958 20 30 GDEDHL C=CCNC(=O)C(C#N)=C([O-])c1ccc(COc2ccc(-c3nn[n-]n3)cc2)o1 ZINC000735429391 598565083 /nfs/dbraw/zinc/56/50/83/598565083.db2.gz TVJICEAXCNBVHL-HNNXBMFYSA-N -2 3 392.375 1.663 20 30 GDEDHL Cc1ccc(-c2nnn[n-]2)cc1S(=O)(=O)[N-]C(=O)c1ccc(C#N)cc1C ZINC000826257083 607401827 /nfs/dbraw/zinc/40/18/27/607401827.db2.gz MVACZSWYQZOXBK-UHFFFAOYSA-N -2 3 382.405 1.474 20 30 GDEDHL Cc1ccc(-c2nn[n-]n2)cc1S(=O)(=O)[N-]C(=O)c1ccc(C#N)cc1C ZINC000826257083 607401828 /nfs/dbraw/zinc/40/18/28/607401828.db2.gz MVACZSWYQZOXBK-UHFFFAOYSA-N -2 3 382.405 1.474 20 30 GDEDHL C[C@H](CC(=O)Nc1ccc(C(=O)[O-])cc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000827235514 600846894 /nfs/dbraw/zinc/84/68/94/600846894.db2.gz YBUGQPAXCIMLIA-LLVKDONJSA-N -2 3 387.417 1.841 20 30 GDEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(CCC(=O)[O-])C1CCOCC1 ZINC000569814234 600963156 /nfs/dbraw/zinc/96/31/56/600963156.db2.gz UKLZWSUGHUWGAW-UHFFFAOYSA-N -2 3 375.425 1.691 20 30 GDEDHL CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@H](CC)C(=O)[O-] ZINC000769564029 601750125 /nfs/dbraw/zinc/75/01/25/601750125.db2.gz QTACEPCBDUTVLE-OLZOCXBDSA-N -2 3 381.454 1.263 20 30 GDEDHL CC(C[C@H]1CCCN1C(=O)[O-])=N[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000824759364 605462835 /nfs/dbraw/zinc/46/28/35/605462835.db2.gz KVIQYADGDJZCNN-CQSZACIVSA-N -2 3 384.414 1.923 20 30 GDEDHL N#CC(C(=O)Nc1ccccn1)=C([O-])c1cnn([C@H]2CCCN(C(=O)[O-])C2)c1 ZINC000833960857 605586406 /nfs/dbraw/zinc/58/64/06/605586406.db2.gz LWKWKMAWGAQYLH-UONOGXRCSA-N -2 3 382.380 1.554 20 30 GDEDHL N#Cc1cc([N-]S(=O)(=O)c2c(F)cc(-c3nnn[n-]3)cc2F)ccc1F ZINC000822823628 606866597 /nfs/dbraw/zinc/86/65/97/606866597.db2.gz VCWLAYDFIYLNIQ-UHFFFAOYSA-N -2 3 380.311 1.956 20 30 GDEDHL N#Cc1cc([N-]S(=O)(=O)c2c(F)cc(-c3nn[n-]n3)cc2F)ccc1F ZINC000822823628 606866598 /nfs/dbraw/zinc/86/65/98/606866598.db2.gz VCWLAYDFIYLNIQ-UHFFFAOYSA-N -2 3 380.311 1.956 20 30 GDEDHL Cc1ccc(-c2nn[n-]n2)cc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N ZINC000822221326 607155622 /nfs/dbraw/zinc/15/56/22/607155622.db2.gz KEHNCXBPUQREEC-UHFFFAOYSA-N -2 3 385.365 1.756 20 30 GDEDHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2cc(CC#N)ccn2)cc1F ZINC000578953896 651827169 /nfs/dbraw/zinc/82/71/69/651827169.db2.gz MRXQFFVRJTVLKH-UHFFFAOYSA-N -2 3 384.414 1.459 20 30 GDEDHL CC#CC[C@H]([N-]S(=O)(=O)c1cc(Br)cc(F)c1OC)C(=O)[O-] ZINC000776586543 654697518 /nfs/dbraw/zinc/69/75/18/654697518.db2.gz CVXGLCQAVBZIJW-JTQLQIEISA-N -2 3 394.218 1.742 20 30 GDEDHL CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cc(C#N)ccc2C)ccc1[O-] ZINC000790406208 655047813 /nfs/dbraw/zinc/04/78/13/655047813.db2.gz DRSJUOSLVFCOFO-UHFFFAOYSA-N -2 3 381.435 1.281 20 30 GDEDHL CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]OCC(F)F ZINC000760151916 655103231 /nfs/dbraw/zinc/10/32/31/655103231.db2.gz WXDVFXHQHDBIGN-NSHDSACASA-N -2 3 375.397 1.597 20 30 GDEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N2C[C@H](C(=O)[O-])C[C@H](C)C2)ccc1F ZINC000817873147 955379052 /nfs/dbraw/zinc/37/90/52/955379052.db2.gz MZUVWUVHMYLFPS-WCQYABFASA-N -2 3 384.429 1.473 20 30 GDEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)ccc1F ZINC001263141306 960870645 /nfs/dbraw/zinc/87/06/45/960870645.db2.gz STIYNMIYVNFUEN-UONOGXRCSA-N -2 3 396.440 1.473 20 30 GDEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCCC[C@H]2CC(=O)[O-])ccc1F ZINC000746386156 969154718 /nfs/dbraw/zinc/15/47/18/969154718.db2.gz FXIYTKVRRHLBHD-ZDUSSCGKSA-N -2 3 384.429 1.759 20 30 GDEDHL CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(CC)CC(=O)[O-] ZINC000776619645 978760325 /nfs/dbraw/zinc/76/03/25/978760325.db2.gz AAONZDNIMNVEBJ-CYBMUJFWSA-N -2 3 381.454 1.217 20 30 GDEDHL CC[C@H](CNC(=O)[C@@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000844159452 979351660 /nfs/dbraw/zinc/35/16/60/979351660.db2.gz ULPQDNPFEHISLN-TZMCWYRMSA-N -2 3 395.481 1.367 20 30 GDEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)NCc2ccc(C(=O)[O-])cn2)ccc1F ZINC001588847556 984365167 /nfs/dbraw/zinc/36/51/67/984365167.db2.gz DRSUUUJNQQFLPG-UHFFFAOYSA-N -2 3 393.396 1.313 20 30 GDEDHL N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(-c3nnn[n-]3)cc2)cc1Cl ZINC000737723593 598415234 /nfs/dbraw/zinc/41/52/34/598415234.db2.gz XZYNAFHYEBOHMY-UHFFFAOYSA-N -2 3 388.796 1.510 20 30 GDEDHL N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(-c3nn[n-]n3)cc2)cc1Cl ZINC000737723593 598415235 /nfs/dbraw/zinc/41/52/35/598415235.db2.gz XZYNAFHYEBOHMY-UHFFFAOYSA-N -2 3 388.796 1.510 20 30 GDEDHL O=C([O-])c1ccc(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)c(F)c1 ZINC000739309106 599705271 /nfs/dbraw/zinc/70/52/71/599705271.db2.gz NGQVAJGRHMHWRQ-UHFFFAOYSA-N -2 3 377.353 1.201 20 30 GDEDHL C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Oc1cccc(CC(=O)[O-])c1 ZINC000736662708 600024368 /nfs/dbraw/zinc/02/43/68/600024368.db2.gz SANAKXHUXXKQJG-LLVKDONJSA-N -2 3 388.401 1.346 20 30 GDEDHL CC[C@](C)(CC(=O)[O-])NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000828617556 601460547 /nfs/dbraw/zinc/46/05/47/601460547.db2.gz FKYARNQZWZJFIB-APPDUMDISA-N -2 3 381.454 1.263 20 30 GDEDHL O=C([O-])[C@@H]1CCCCCC[C@H]1NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000833110733 601915880 /nfs/dbraw/zinc/91/58/80/601915880.db2.gz XTMOWGMAAYNYPY-TZMCWYRMSA-N -2 3 393.465 1.265 20 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