smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](N[C@@H](C)C(=O)N1CCc2sccc2C1)c1cccs1 ZINC000184074591 1032248335 /nfs/dbraw/zinc/24/83/35/1032248335.db2.gz PZAQNLWKYBGQDR-JSGCOSHPSA-N 0 3 334.510 3.824 10 0 EHAEHN CC[C@H](C)[C@@H](N)C(=O)N1CCC(c2c(C)[nH]c3ccccc32)CC1 ZINC000237054916 1026193942 /nfs/dbraw/zinc/19/39/42/1026193942.db2.gz VZGHJLYAZKBCRS-ORAYPTAESA-N 0 3 327.472 3.556 10 0 EHAEHN COc1ccccc1-c1nnc(CN2CCC[C@H]3CCCC[C@H]32)o1 ZINC000246642607 1028673231 /nfs/dbraw/zinc/67/32/31/1028673231.db2.gz IHABAFJGQKLLHU-GDBMZVCRSA-N 0 3 327.428 3.900 10 0 EHAEHN Cc1cc(Cl)ncc1NC(=O)N[C@@H]1CCN(C)[C@H]1c1ccccc1 ZINC000248993343 1028974704 /nfs/dbraw/zinc/97/47/04/1028974704.db2.gz GEVOFLBDLMXDHV-PBHICJAKSA-N 0 3 344.846 3.610 10 0 EHAEHN Cc1ccc(-c2n[nH]cc2CN2CCC[C@H](c3nccs3)C2)o1 ZINC000092788539 1030520705 /nfs/dbraw/zinc/52/07/05/1030520705.db2.gz YKPHGQBIVMHQRN-ZDUSSCGKSA-N 0 3 328.441 3.814 10 0 EHAEHN O=C(CCCc1ccc2ccccc2c1)N1CCCN(C2CC2)CC1 ZINC000180106252 1031800413 /nfs/dbraw/zinc/80/04/13/1031800413.db2.gz ZIWDMCKZPMZSSF-UHFFFAOYSA-N 0 3 336.479 3.859 10 0 EHAEHN CCOc1ccc(C(C)=O)cc1CN[C@@H]1CCCC[C@@H]1n1cccn1 ZINC000187771745 1035859533 /nfs/dbraw/zinc/85/95/33/1035859533.db2.gz UTZFCOUPCHOMLO-MOPGFXCFSA-N 0 3 341.455 3.758 10 0 EHAEHN CC(C)(C)[C@@H]1OCC[C@H]1c1noc(C2CN(C3CCCCC3)C2)n1 ZINC000333609429 1138311035 /nfs/dbraw/zinc/31/10/35/1138311035.db2.gz RTUXSJNOLKXFJH-HZPDHXFCSA-N 0 3 333.476 3.720 10 0 EHAEHN CC(=O)N1c2ccccc2C(=O)C1N1CCC(Cc2ccccc2)CC1 ZINC000020579815 202049144 /nfs/dbraw/zinc/04/91/44/202049144.db2.gz PJAYXTPWHZLXHO-QFIPXVFZSA-N 0 3 348.446 3.517 10 0 EHAEHN CC(C)(C)OC(=O)N1CC[C@H](c2cccc(C(F)(F)F)c2)[C@@H](N)C1 ZINC000032629347 202228995 /nfs/dbraw/zinc/22/89/95/202228995.db2.gz HJWKANOTVADDME-KGLIPLIRSA-N 0 3 344.377 3.757 10 0 EHAEHN O=c1c2ccc(Cl)cc2nc([C@H]2CCCN2)n1Cc1ccccc1 ZINC000090493867 201372222 /nfs/dbraw/zinc/37/22/22/201372222.db2.gz DRDIONYVGJCOHZ-MRXNPFEDSA-N 0 3 339.826 3.523 10 0 EHAEHN NC[C@@H](c1ccc(F)c(Br)c1)N1CCc2ccccc2C1 ZINC000019488377 212032005 /nfs/dbraw/zinc/03/20/05/212032005.db2.gz JMZDBZBTNQEVKJ-KRWDZBQOSA-N 0 3 349.247 3.646 10 0 EHAEHN NC[C@H](Oc1ccc(F)cc1Br)c1cccc(F)c1 ZINC000042973360 204189611 /nfs/dbraw/zinc/18/96/11/204189611.db2.gz LHCOVLIAGLKDIG-AWEZNQCLSA-N 0 3 328.156 3.806 10 0 EHAEHN NC[C@H](c1ccc(Br)cc1)N1CCc2sccc2C1 ZINC000019254716 212009623 /nfs/dbraw/zinc/00/96/23/212009623.db2.gz ZPQHISNCDZWXQK-CQSZACIVSA-N 0 3 337.286 3.569 10 0 EHAEHN CC(C)(C)OC(=O)N[C@H]1CCN[C@@H](c2ccc(Cl)cc2F)C1 ZINC000675053571 564080436 /nfs/dbraw/zinc/08/04/36/564080436.db2.gz JAZBRDAMLGZCIW-SMDDNHRTSA-N 0 3 328.815 3.797 10 0 EHAEHN CC[C@H](C)N(Cc1cccnc1)Cc1cc2ccccc2n(C)c1=O ZINC000055074015 563933599 /nfs/dbraw/zinc/93/35/99/563933599.db2.gz XXMTVFXLXYWNLR-INIZCTEOSA-N 0 3 335.451 3.734 10 0 EHAEHN NC(=O)[C@H](Cc1ccc(Cl)cc1)N1CCC[C@H]1c1cccs1 ZINC000183584304 1032209399 /nfs/dbraw/zinc/20/93/99/1032209399.db2.gz DJCLDSRLTPBETP-GJZGRUSLSA-N 0 3 334.872 3.635 10 0 EHAEHN Clc1cc(CN[C@H]2CCCC[C@H]2n2cccn2)c2c(c1)COCO2 ZINC000128937787 1027500829 /nfs/dbraw/zinc/50/08/29/1027500829.db2.gz ABOMFNAEBIZOOD-DLBZAZTESA-N 0 3 347.846 3.677 10 0 EHAEHN O[C@H](C[C@@H]1CCCN1Cc1cnc(-c2ccccc2)[nH]1)c1ccco1 ZINC000246208390 1027996574 /nfs/dbraw/zinc/99/65/74/1027996574.db2.gz MHWHZWRWABORRY-ZWKOTPCHSA-N 0 3 337.423 3.758 10 0 EHAEHN Cc1ccc(-c2cc(CN3CC[C@H](C)[C@@H](n4ccnc4)C3)on2)cc1 ZINC000245610688 1028920758 /nfs/dbraw/zinc/92/07/58/1028920758.db2.gz NYSLLHLCRAULHA-JXFKEZNVSA-N 0 3 336.439 3.930 10 0 EHAEHN C[C@H](N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2)c1nc2ccc(Cl)cc2n1C ZINC000245845328 1029370835 /nfs/dbraw/zinc/37/08/35/1029370835.db2.gz DNJPHKYFUYSMNN-XYZKALLWSA-N 0 3 345.874 3.835 10 0 EHAEHN C[C@H](c1nc2ccccc2n1C(F)F)N1CCCN(C2CC2)CC1 ZINC000172347787 1030866897 /nfs/dbraw/zinc/86/68/97/1030866897.db2.gz YXIMZYTYODNBTO-CYBMUJFWSA-N 0 3 334.414 3.663 10 0 EHAEHN CCc1ccc([C@@H](N)c2ccc(I)cc2)cc1 ZINC000020480429 202044240 /nfs/dbraw/zinc/04/42/40/202044240.db2.gz CBXXHLVLPQPVRF-OAHLLOKOSA-N 0 3 337.204 3.902 10 0 EHAEHN CC(C)(C)OC(=O)N1CC[C@H](c2cccc(C(F)(F)F)c2)[C@H](N)C1 ZINC000032629351 202229092 /nfs/dbraw/zinc/22/90/92/202229092.db2.gz HJWKANOTVADDME-ZIAGYGMSSA-N 0 3 344.377 3.757 10 0 EHAEHN CN[C@H](c1cc(Cl)cc(Br)c1OC)[C@H]1CCCO1 ZINC000035458457 202304892 /nfs/dbraw/zinc/30/48/92/202304892.db2.gz XTKZUFFDLJFOQS-VXGBXAGGSA-N 0 3 334.641 3.551 10 0 EHAEHN CC(=O)N1c2ccccc2C(=O)C1N(Cc1ccccc1)C(C)(C)C ZINC000101459413 204008009 /nfs/dbraw/zinc/00/80/09/204008009.db2.gz LZPOJASYSKWTIF-HXUWFJFHSA-N 0 3 336.435 3.863 10 0 EHAEHN NC[C@@H](Oc1ccc(F)cc1F)c1ccc(Br)cc1 ZINC000042956444 204183446 /nfs/dbraw/zinc/18/34/46/204183446.db2.gz DLDQOGKNDYWCEO-CQSZACIVSA-N 0 3 328.156 3.806 10 0 EHAEHN Cc1nc2c(n1[C@@H]1CCN(Cc3ncoc3C(C)C)C1)CCCC2 ZINC000299738797 563963833 /nfs/dbraw/zinc/96/38/33/563963833.db2.gz GNXHAUVNHSSVSR-OAHLLOKOSA-N 0 3 328.460 3.629 10 0 EHAEHN CC(=O)N1CC[C@@H](NCc2ccccc2C)c2ccc(F)cc2C1 ZINC000185360919 1032384659 /nfs/dbraw/zinc/38/46/59/1032384659.db2.gz RZTAJVVGYWJZIL-HXUWFJFHSA-N 0 3 326.415 3.717 10 0 EHAEHN Cc1cccc2c(CC(=O)N[C@H]3CCN(C)[C@H]3c3ccccc3)c[nH]c21 ZINC000248053685 1028842606 /nfs/dbraw/zinc/84/26/06/1028842606.db2.gz ODJFXHWILWCZLT-UGKGYDQZSA-N 0 3 347.462 3.580 10 0 EHAEHN COc1ccc([C@H]2CCCN2C(=O)CN[C@H](C)c2ccccc2)cc1 ZINC000181362207 1031980524 /nfs/dbraw/zinc/98/05/24/1031980524.db2.gz RJZVRNNPBDZIAC-OXQOHEQNSA-N 0 3 338.451 3.710 10 0 EHAEHN COc1cc(Br)c(-c2ncc([C@H](C)N)s2)cc1OC ZINC000054160638 214221043 /nfs/dbraw/zinc/22/10/43/214221043.db2.gz GGJDMDBFFIEKBG-ZETCQYMHSA-N 0 3 343.246 3.610 10 0 EHAEHN CCOc1cc(CNCCN(C)C)ccc1OCc1ccc(C)cc1 ZINC000020874386 202057544 /nfs/dbraw/zinc/05/75/44/202057544.db2.gz GKMKDZHGJTWVRX-UHFFFAOYSA-N 0 3 342.483 3.624 10 0 EHAEHN CCN[C@H](Cc1ncc[nH]1)c1cc(Br)ccc1Cl ZINC000035570031 202307491 /nfs/dbraw/zinc/30/74/91/202307491.db2.gz WKPHVDVCTCFOJZ-GFCCVEGCSA-N 0 3 328.641 3.719 10 0 EHAEHN Cc1ccc(CN(CCC(C)C)C[C@@H](O)COCc2ccco2)o1 ZINC000036031897 202312870 /nfs/dbraw/zinc/31/28/70/202312870.db2.gz PZTQRMHAXJMIGI-QGZVFWFLSA-N 0 3 335.444 3.607 10 0 EHAEHN Cc1cccc(C)c1N(CCN1CCCC1)C(=O)Cc1ccccc1 ZINC000002017421 201359302 /nfs/dbraw/zinc/35/93/02/201359302.db2.gz BVJQBGAPSXRSRX-UHFFFAOYSA-N 0 3 336.479 3.975 10 0 EHAEHN C[C@H]1C[C@H](C)CN([C@@H](CN)c2ccc(F)c(Br)c2)C1 ZINC000019428877 212026859 /nfs/dbraw/zinc/02/68/59/212026859.db2.gz SVDMKSLRQHYYGF-PGUXBMHVSA-N 0 3 329.257 3.566 10 0 EHAEHN NC[C@H](Oc1ccc(F)cc1F)c1ccc(Br)cc1 ZINC000042956447 204183846 /nfs/dbraw/zinc/18/38/46/204183846.db2.gz DLDQOGKNDYWCEO-AWEZNQCLSA-N 0 3 328.156 3.806 10 0 EHAEHN CN(C(=O)Nc1ccc(-c2nccs2)cc1)[C@@H]1CCN(C2CC2)C1 ZINC000083855679 564063902 /nfs/dbraw/zinc/06/39/02/564063902.db2.gz AUSCZSAZJFJBQO-MRXNPFEDSA-N 0 3 342.468 3.511 10 0 EHAEHN CC(C)N1CCN(Cc2ccc(-c3ccccc3)cc2)C[C@H]1CCO ZINC000104524954 564075034 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C[C@H](NC1CCN(c2cccs2)CC1)c1nc2ccccc2n1C ZINC000091369896 1030258402 /nfs/dbraw/zinc/25/84/02/1030258402.db2.gz GTNZWMNVUFYSCL-AWEZNQCLSA-N 0 3 340.496 3.954 10 0 EHAEHN Cc1ccc(-c2n[nH]cc2CN2CCC[C@@H](c3nccs3)C2)o1 ZINC000092788540 1030521051 /nfs/dbraw/zinc/52/10/51/1030521051.db2.gz YKPHGQBIVMHQRN-CYBMUJFWSA-N 0 3 328.441 3.814 10 0 EHAEHN C[C@H](NC(=O)N(Cc1ccccc1)C1CCN(C)CC1)C(C)(C)C ZINC000176204604 1031395318 /nfs/dbraw/zinc/39/53/18/1031395318.db2.gz NLKZNIUUEICSKK-INIZCTEOSA-N 0 3 331.504 3.727 10 0 EHAEHN CCCCc1ccc([C@H](C)NCc2cccnc2-n2cncn2)cc1 ZINC000178049254 1031612011 /nfs/dbraw/zinc/61/20/11/1031612011.db2.gz WBHFJKWPHFGJCT-INIZCTEOSA-N 0 3 335.455 3.856 10 0 EHAEHN Cc1sc2[n-]c([C@H](C)[NH2+][C@@H]3CCC[C@H]4OCC[C@H]43)nc(=O)c2c1C ZINC000253553024 1040937896 /nfs/dbraw/zinc/93/78/96/1040937896.db2.gz PJTWPPYQWYFSTL-SCUASFONSA-N 0 3 347.484 3.622 10 0 EHAEHN CCc1ccc([C@@H](N)c2ccccc2I)cc1 ZINC000019968622 202029225 /nfs/dbraw/zinc/02/92/25/202029225.db2.gz 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