smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCc1cccc(C(F)(F)F)n1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC001311329017 1069326356 /nfs/dbraw/zinc/32/63/56/1069326356.db2.gz YIJGFIMAPIIRPB-UHFFFAOYSA-N 0 2 457.459 3.679 20 0 JHADLN CO[C@@H]1CCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)CC1(C)C ZINC001306846628 1069657771 /nfs/dbraw/zinc/65/77/71/1069657771.db2.gz QQQPIJTZGQABBY-OAQYLSRUSA-N 0 2 451.592 3.815 20 0 JHADLN CCNC(=O)OC[C@@H]1CCCC[N@@H+]1Cc1nc(=O)c2sc(-c3ccc(OC)cc3)cc2[n-]1 ZINC001307764308 1070173425 /nfs/dbraw/zinc/17/34/25/1070173425.db2.gz SWPMVTFDZPRRCT-INIZCTEOSA-N 0 2 456.568 3.761 20 0 JHADLN CCNC(=O)OC[C@@H]1CCCC[N@H+]1Cc1nc(=O)c2sc(-c3ccc(OC)cc3)cc2[n-]1 ZINC001307764308 1070173430 /nfs/dbraw/zinc/17/34/30/1070173430.db2.gz SWPMVTFDZPRRCT-INIZCTEOSA-N 0 2 456.568 3.761 20 0 JHADLN CCNC(=O)OC[C@@H]1CCCCN1Cc1nc(=O)c2sc(-c3ccc(OC)cc3)cc2[nH]1 ZINC001307764308 1070173433 /nfs/dbraw/zinc/17/34/33/1070173433.db2.gz SWPMVTFDZPRRCT-INIZCTEOSA-N 0 2 456.568 3.761 20 0 JHADLN O=C(N[C@@H]1CN([C@H]2CCN(c3c(F)cccc3F)C2=O)CC[C@@H]1c1ccccc1)C(F)(F)F ZINC001307947102 1070253548 /nfs/dbraw/zinc/25/35/48/1070253548.db2.gz MRCKFDWYEGITFG-LZQZEXGQSA-N 0 2 467.438 3.607 20 0 JHADLN COC(=O)c1cccc2c(CN3C[C@H](NC(=O)C(F)(F)F)CC[C@H]3C(F)(F)F)ccnc12 ZINC001308838001 1070445122 /nfs/dbraw/zinc/44/51/22/1070445122.db2.gz XOSZGRLIENVNMI-DOMZBBRYSA-N 0 2 463.378 3.595 20 0 JHADLN CN(C)[C@H](CNS(=O)(=O)c1c(F)cc(Br)cc1F)c1ccccc1Cl ZINC001309013827 1070484893 /nfs/dbraw/zinc/48/48/93/1070484893.db2.gz XUDLMONTOANDEX-OAHLLOKOSA-N 0 2 453.736 3.962 20 0 JHADLN CC[C@H]1Oc2cc([C@@H](C)NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2NC1=O ZINC001309249857 1070644810 /nfs/dbraw/zinc/64/48/10/1070644810.db2.gz NYWBBOSUPLYSHG-GMSGAONNSA-N 0 2 450.385 3.531 20 0 JHADLN Cn1nc(-c2cccnc2)cc1C(=O)Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 ZINC001306338685 1068775796 /nfs/dbraw/zinc/77/57/96/1068775796.db2.gz GACONQHLOUQZEG-UHFFFAOYSA-N 0 2 451.352 3.503 20 0 JHADLN O=C(CCCc1ccc2c(c1)CC(=O)N2)Nc1nc(-c2ccc(Br)cc2F)n[nH]1 ZINC001306523019 1069148450 /nfs/dbraw/zinc/14/84/50/1069148450.db2.gz ZBQQUCRIVUWUIA-UHFFFAOYSA-N 0 2 458.291 3.829 20 0 JHADLN CCC1=NN(Cc2ccccc2C)C(=O)[C@H]1CCNC(=O)Nc1cccc(-c2cn(C)nn2)c1 ZINC001311021707 1069250242 /nfs/dbraw/zinc/25/02/42/1069250242.db2.gz HGQYLKGOZJLCEQ-NRFANRHFSA-N 0 2 459.554 3.727 20 0 JHADLN O=C(Nc1cc(F)cc(CNC(=O)C(F)(F)F)c1)N1CC2(CCOCC2)[C@@H]1c1ccco1 ZINC001311080410 1069266736 /nfs/dbraw/zinc/26/67/36/1069266736.db2.gz NFKWMCUITLMFPK-KRWDZBQOSA-N 0 2 455.408 3.983 20 0 JHADLN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H]2C[C@H](OC)C2(C)C)ccc1Cl ZINC001306672298 1069397805 /nfs/dbraw/zinc/39/78/05/1069397805.db2.gz PEHRNISVSUBYNH-MOPGFXCFSA-N 0 2 452.960 3.693 20 0 JHADLN CC[C@@H]1CN(C(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)C[C@@H](CC)O1 ZINC001306857942 1069662927 /nfs/dbraw/zinc/66/29/27/1069662927.db2.gz GKNJCFWKLHUZKB-WOJBJXKFSA-N 0 2 451.592 3.958 20 0 JHADLN COc1c(F)nccc1NC(=O)c1ccc2c(c1)[nH]c(=S)n(CCc1ccccc1)c2=O ZINC001306902136 1069679769 /nfs/dbraw/zinc/67/97/69/1069679769.db2.gz FHDMZSLIORYATP-UHFFFAOYSA-N 0 2 450.495 3.723 20 0 JHADLN CC(C)(CNC(=O)NCc1nnc(COc2ccccc2)[nH]1)c1ccccc1Br ZINC001312330088 1069868225 /nfs/dbraw/zinc/86/82/25/1069868225.db2.gz HYVHZIJTRSIOOY-UHFFFAOYSA-N 0 2 458.360 3.923 20 0 JHADLN O=C(NCc1nnc(COc2ccccc2)[nH]1)N1CCC[C@H]1c1ccc(Br)cn1 ZINC001312535073 1069997141 /nfs/dbraw/zinc/99/71/41/1069997141.db2.gz AYPWEAANHSPFCI-KRWDZBQOSA-N 0 2 457.332 3.588 20 0 JHADLN COC(=O)[C@@H](c1ccc(F)cc1)N1CC[C@@H](c2ccc(F)cc2)[C@@H](NC(=O)C(F)(F)F)C1 ZINC001307921727 1070243505 /nfs/dbraw/zinc/24/35/05/1070243505.db2.gz ZXLREGVMYUOKLD-GBESFXJTSA-N 0 2 456.411 3.716 20 0 JHADLN O=C(CNS(=O)(=O)c1c(F)cc(Br)cc1F)c1cc2c(s1)CCCC2 ZINC001309911159 1071014263 /nfs/dbraw/zinc/01/42/63/1071014263.db2.gz BBGYDNRIRUAIPB-UHFFFAOYSA-N 0 2 450.326 3.829 20 0 JHADLN O=C(Nc1ccc(Br)cn1)C1CCN(C(=O)c2cc(F)cc(Cl)c2O)CC1 ZINC001306390904 1068830296 /nfs/dbraw/zinc/83/02/96/1068830296.db2.gz ALYAUXWRDHRKIR-UHFFFAOYSA-N 0 2 456.699 3.833 20 0 JHADLN O=C(Nc1nc(-c2ccc(Br)cc2F)n[nH]1)c1ccc(-c2ccccn2)[nH]c1=O ZINC001306523024 1069148405 /nfs/dbraw/zinc/14/84/05/1069148405.db2.gz ZGXRXFKOUNHXFJ-UHFFFAOYSA-N 0 2 455.247 3.788 20 0 JHADLN CCOc1ccc2c(c1)CN(C(=O)Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)CC2 ZINC001311328055 1069325543 /nfs/dbraw/zinc/32/55/43/1069325543.db2.gz PVXKQPKSQRSNLB-UHFFFAOYSA-N 0 2 458.565 3.933 20 0 JHADLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N1CCC[C@H](OC2CCC2)CC1 ZINC001311328588 1069326078 /nfs/dbraw/zinc/32/60/78/1069326078.db2.gz UDGYDLFIFJRDGS-KRWDZBQOSA-N 0 2 450.586 3.899 20 0 JHADLN CCc1c(C(=O)NCC[C@H]2C(=O)N(Cc3ccccc3C)N=C2CC)cnn1-c1ccccn1 ZINC001306838993 1069653059 /nfs/dbraw/zinc/65/30/59/1069653059.db2.gz IPQAOCNIFJZZNU-HXUWFJFHSA-N 0 2 458.566 3.683 20 0 JHADLN C[C@@H](NC(=O)NCc1ccn2cc[nH+]c2c1)c1ccccc1[N-]S(=O)(=O)c1cccs1 ZINC001312261679 1069819082 /nfs/dbraw/zinc/81/90/82/1069819082.db2.gz KSCUORXOVCCFGR-OAHLLOKOSA-N 0 2 455.565 3.757 20 0 JHADLN O=C(N[C@@H]1CCO[C@H]1C1CCN(Cc2c(F)cc(Br)cc2F)CC1)C(F)(F)F ZINC001308764404 1070433411 /nfs/dbraw/zinc/43/34/11/1070433411.db2.gz BNWJPCAILIFMGS-CVEARBPZSA-N 0 2 471.264 3.775 20 0 JHADLN COC(=O)[C@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Br)c1cccs1 ZINC001309153196 1070571547 /nfs/dbraw/zinc/57/15/47/1070571547.db2.gz NMNQCTBCGOFLFX-GFCCVEGCSA-N 0 2 458.277 3.722 20 0 JHADLN COC(=O)c1cc(F)cc(S(=O)(=O)NC[C@H](c2ccc(CC(C)C)cc2)N(C)C)c1F ZINC001309557553 1070855330 /nfs/dbraw/zinc/85/53/30/1070855330.db2.gz HBXUMUIZMWNQRV-LJQANCHMSA-N 0 2 454.539 3.531 20 0 JHADLN COc1ccccc1[C@@]1(C)C[C@@H]1NC(=O)Nc1cccc(S(=O)(=O)Nc2nccs2)c1 ZINC001310377199 1071351625 /nfs/dbraw/zinc/35/16/25/1071351625.db2.gz PJPPXYUHWXOETO-GHTZIAJQSA-N 0 2 458.565 3.804 20 0 JHADLN CCn1c(=O)[nH]c2cc(C(=O)Nc3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)ccc21 ZINC001306339500 1068776398 /nfs/dbraw/zinc/77/63/98/1068776398.db2.gz QHXAGEQLZWCFSW-UHFFFAOYSA-N 0 2 454.352 3.783 20 0 JHADLN Cc1csc(C(=O)Nc2nnc(NS(=O)(=O)c3ccccc3)s2)c1Br ZINC001306387868 1068822009 /nfs/dbraw/zinc/82/20/09/1068822009.db2.gz JAEGKXNCCOVKFQ-UHFFFAOYSA-N 0 2 459.372 3.724 20 0 JHADLN C[C@H](NC(=O)CC1CCCCC1)C(=O)Nc1nc(-c2ccc(Br)cc2F)n[nH]1 ZINC001306522998 1069148421 /nfs/dbraw/zinc/14/84/21/1069148421.db2.gz YAHBXXYIXLEKAV-NSHDSACASA-N 0 2 452.328 3.787 20 0 JHADLN O=c1nc(CSc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)[nH]c2ccsc21 ZINC000009717119 194916248 /nfs/dbraw/zinc/91/62/48/194916248.db2.gz HOKIFEHRVUATBT-UHFFFAOYSA-N 0 2 472.555 3.683 20 0 JHADLN Cc1nc([C@H](C)NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccccc2Cl)c3=O)no1 ZINC001306779869 1069576099 /nfs/dbraw/zinc/57/60/99/1069576099.db2.gz WPEIDACEEHSRFD-NSHDSACASA-N 0 2 455.927 3.569 20 0 JHADLN O=S(=O)(N[C@H]1CCN(c2ccc(F)cc2F)C1)c1c(F)cc(Br)cc1F ZINC001309162193 1070578947 /nfs/dbraw/zinc/57/89/47/1070578947.db2.gz ALBVLWQGRABRMK-NSHDSACASA-N 0 2 453.255 3.563 20 0 JHADLN CC(=O)Nc1cc(F)c(S(=O)(=O)N[C@@H](C)[C@H]2OCCc3sccc32)c(F)c1Cl ZINC001309554089 1070852274 /nfs/dbraw/zinc/85/22/74/1070852274.db2.gz YVNUAFGVPHATBA-ZKANADHPSA-N 0 2 450.916 3.619 20 0 JHADLN O=C(Nc1ccnc(Oc2ccccc2Br)c1)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC001310320982 1071303356 /nfs/dbraw/zinc/30/33/56/1071303356.db2.gz DDAUOLJMTLJEGX-GFCCVEGCSA-N 0 2 459.304 3.872 20 0 JHADLN CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(N(C)C(=O)OC(C)(C)C)s2)C1=O ZINC001306192996 1068583844 /nfs/dbraw/zinc/58/38/44/1068583844.db2.gz ZAPPDROACYFSIE-JOCHJYFZSA-N 0 2 458.540 3.622 20 0 JHADLN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H]2C[C@@H](OC)C2(C)C)ccc1Cl ZINC001306672300 1069397823 /nfs/dbraw/zinc/39/78/23/1069397823.db2.gz PEHRNISVSUBYNH-RBUKOAKNSA-N 0 2 452.960 3.693 20 0 JHADLN COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)n[nH]3)ccc2F)cc1 ZINC001306697184 1069433114 /nfs/dbraw/zinc/43/31/14/1069433114.db2.gz XDJMZVNLQJILDQ-UHFFFAOYSA-N 0 2 458.393 3.629 20 0 JHADLN C[C@@H](NC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1Cl)c2=O)[C@H]1CCCOC1 ZINC001306819233 1069640317 /nfs/dbraw/zinc/64/03/17/1069640317.db2.gz VQNAPKDRGQSZMS-PBHICJAKSA-N 0 2 457.983 3.932 20 0 JHADLN C[C@@H](NC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1Cl)c2=O)[C@@H]1CCCOC1 ZINC001306819234 1069640432 /nfs/dbraw/zinc/64/04/32/1069640432.db2.gz VQNAPKDRGQSZMS-RHSMWYFYSA-N 0 2 457.983 3.932 20 0 JHADLN Cc1cnc(CCNC(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)c(C)c1 ZINC001306868270 1069666804 /nfs/dbraw/zinc/66/68/04/1069666804.db2.gz DKDCAHDVNRJPTA-UHFFFAOYSA-N 0 2 458.587 3.912 20 0 JHADLN CC[C@H](Cc1ccc(Br)cc1)NC(=O)NCc1nnc(COc2ccccc2)[nH]1 ZINC001312540035 1070001687 /nfs/dbraw/zinc/00/16/87/1070001687.db2.gz SUAIOAAIAYCXDA-QGZVFWFLSA-N 0 2 458.360 3.967 20 0 JHADLN CC(C)n1cc2c(n1)[C@H](NS(=O)(=O)N=[S@](=O)(c1ccccc1)C(F)(F)F)CCC2 ZINC001309338548 1070708760 /nfs/dbraw/zinc/70/87/60/1070708760.db2.gz XQOCPIFMLSFYMR-JMGYQRAPSA-N 0 2 450.508 3.723 20 0 JHADLN CC(C)n1cc2c(n1)[C@@H](NS(=O)(=O)N=[S@@](=O)(c1ccccc1)C(F)(F)F)CCC2 ZINC001309338549 1070708860 /nfs/dbraw/zinc/70/88/60/1070708860.db2.gz XQOCPIFMLSFYMR-OHZJNBGDSA-N 0 2 450.508 3.723 20 0 JHADLN O=C(NCC[C@H]1OCCc2ccccc21)Nc1cccc(S(=O)(=O)Nc2nccs2)c1 ZINC001310380293 1071354419 /nfs/dbraw/zinc/35/44/19/1071354419.db2.gz PRODAAQTLMDRNR-LJQANCHMSA-N 0 2 458.565 3.770 20 0 JHADLN CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNC(=O)Nc1ccc(F)c(NC(N)=O)c1 ZINC001310774503 1069156585 /nfs/dbraw/zinc/15/65/85/1069156585.db2.gz MVQKGXDNGNFZAT-QGZVFWFLSA-N 0 2 454.506 3.561 20 0 JHADLN CSc1ccc(-c2nsc(NC(=O)N[C@H](Cc3ccccc3)c3n[nH]c(=O)[nH]3)n2)cc1 ZINC001310832901 1069184391 /nfs/dbraw/zinc/18/43/91/1069184391.db2.gz SVXAYXUSHZFVPR-OAHLLOKOSA-N 0 2 453.553 3.856 20 0 JHADLN CC[C@@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)C[C@@H](C)O1 ZINC001306585799 1069252242 /nfs/dbraw/zinc/25/22/42/1069252242.db2.gz RCKLEHHFHFGPPO-GDBMZVCRSA-N 0 2 452.960 3.789 20 0 JHADLN O=S(=O)([N-]c1ccc(F)c(N2C[C@@H]3C[N@@H+](Cc4nccs4)C[C@@H]3C2)c1)c1ccc(Cl)nc1 ZINC001164788296 721431331 /nfs/dbraw/zinc/43/13/31/721431331.db2.gz SVHOALUUMCDJDZ-GASCZTMLSA-N 0 2 494.017 3.700 20 0 JHADLN O=S(=O)([N-]c1ccc(F)c(N2C[C@@H]3C[N@H+](Cc4nccs4)C[C@@H]3C2)c1)c1ccc(Cl)nc1 ZINC001164788296 721431332 /nfs/dbraw/zinc/43/13/32/721431332.db2.gz SVHOALUUMCDJDZ-GASCZTMLSA-N 0 2 494.017 3.700 20 0 JHADLN COc1ccc([C@H](C)NC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1F ZINC001311329006 1069326251 /nfs/dbraw/zinc/32/62/51/1069326251.db2.gz YGLDXQRKSGKNOV-LBPRGKRZSA-N 0 2 450.517 3.974 20 0 JHADLN COCC1=CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)CC1 ZINC001306830846 1069648305 /nfs/dbraw/zinc/64/83/05/1069648305.db2.gz IMFPVVQZLNSUQJ-UHFFFAOYSA-N 0 2 450.944 3.568 20 0 JHADLN CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNC(=O)c1ccn(-c2ccc(OC)cc2)n1 ZINC001306840234 1069653572 /nfs/dbraw/zinc/65/35/72/1069653572.db2.gz STTMXABQAMLRGX-JOCHJYFZSA-N 0 2 459.550 3.734 20 0 JHADLN 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