smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216853743 206360198 /nfs/dbraw/zinc/36/01/98/206360198.db2.gz QSKGGDIEZVYBSC-UHFFFAOYSA-N 0 0 365.499 1.557 40 70 FDIBRN Cc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216853707 206361103 /nfs/dbraw/zinc/36/11/03/206361103.db2.gz UYZPTOFUSBEVDR-UHFFFAOYSA-N 0 0 351.472 1.167 40 70 FDIBRN CCN(CC)C(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C ZINC000216860382 206361229 /nfs/dbraw/zinc/36/12/29/206361229.db2.gz CFQRXLPOXOYVRS-UHFFFAOYSA-N 0 0 353.488 1.413 40 70 FDIBRN CCCCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000216856954 520221183 /nfs/dbraw/zinc/22/11/83/520221183.db2.gz NZGFNPQMCMYBHO-UHFFFAOYSA-N 0 0 367.515 1.851 40 70 FDIBRN CCCCNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl ZINC000216877988 520683104 /nfs/dbraw/zinc/68/31/04/520683104.db2.gz QMMUIAJPYVQUTO-UHFFFAOYSA-N 0 0 373.906 1.806 40 70 FDIBRN CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2OC)C1 ZINC000218412911 522301354 /nfs/dbraw/zinc/30/13/54/522301354.db2.gz KRDFPENFDWKNCS-UMVBOHGHSA-N 0 0 364.442 1.580 40 70 FDIBRN COc1ccc(C(=O)NC(C)(C)C)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216783102 206360437 /nfs/dbraw/zinc/36/04/37/206360437.db2.gz MSELUHFRYFDDJZ-UHFFFAOYSA-N 0 0 369.487 1.160 40 70 FDIBRN Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCC(C)C ZINC000216863114 525541484 /nfs/dbraw/zinc/54/14/84/525541484.db2.gz SYOCXFFRSVUKQZ-UHFFFAOYSA-N 0 0 367.515 1.707 40 70 FDIBRN CCOc1cccc(Cn2cc([C@@H]3SCC(=O)N3CCOC)nn2)c1 ZINC000216689132 537450415 /nfs/dbraw/zinc/45/04/15/537450415.db2.gz CZJBLRXBURDWRE-KRWDZBQOSA-N 0 0 362.455 1.946 40 70 FDIBRN O=C([C@H]1CC[C@H](Cn2cnnn2)CC1)N1CCN(c2ccc(F)cc2)CC1 ZINC000217969228 526553131 /nfs/dbraw/zinc/55/31/31/526553131.db2.gz AOSZRGBXOIVIRH-IYBDPMFKSA-N 0 0 372.448 1.967 40 70 FDIBRN Cc1ccc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216855817 206360626 /nfs/dbraw/zinc/36/06/26/206360626.db2.gz BMRUERZOFXZOSK-UHFFFAOYSA-N 0 0 374.466 1.578 40 70 FDIBRN O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2nnnn2-c2ccc(F)cc2)C1 ZINC000217567506 206364896 /nfs/dbraw/zinc/36/48/96/206364896.db2.gz MXGKWXINMZWZLV-UONOGXRCSA-N 0 0 366.400 1.582 40 70 FDIBRN O=C1[C@H]2[C@H]3[C@@H]4[C@H]5[C@H]([C@@H]2C2(OCCO2)[C@@]53Br)[C@]14Br ZINC000217406604 534974159 /nfs/dbraw/zinc/97/41/59/534974159.db2.gz GABJUTVSUROVBC-FITOZISESA-N 0 0 362.017 1.331 40 70 FDIBRN CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1 ZINC000217815121 522301182 /nfs/dbraw/zinc/30/11/82/522301182.db2.gz ABAAFLWLAVXCCK-VHDGCEQUSA-N 0 0 362.426 1.287 40 70 FDIBRN CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC(C)(C)C)c2)CC1 ZINC000216873728 568148777 /nfs/dbraw/zinc/14/87/77/568148777.db2.gz NXCBNKVTARGJQW-UHFFFAOYSA-N 0 0 373.906 1.804 40 70 FDIBRN CCC[C@@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000216857059 568147424 /nfs/dbraw/zinc/14/74/24/568147424.db2.gz OSCFXXQESLHQRI-OAHLLOKOSA-N 0 0 367.515 1.850 40 70 FDIBRN CC[C@@H](C)NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl ZINC000216873613 568148789 /nfs/dbraw/zinc/14/87/89/568148789.db2.gz BBJSZZOSCGNVOW-GFCCVEGCSA-N 0 0 373.906 1.804 40 70 FDIBRN CCC[C@@H](C)NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C ZINC000216863152 520664566 /nfs/dbraw/zinc/66/45/66/520664566.db2.gz IGQWPHUODZEZBQ-OAHLLOKOSA-N 0 0 367.515 1.850 40 70 FDIBRN Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NC(C)(C)C ZINC000216860269 568147684 /nfs/dbraw/zinc/14/76/84/568147684.db2.gz PEVMYMFXOKKQCL-UHFFFAOYSA-N 0 0 353.488 1.459 40 70 FDIBRN CC(=O)n1cc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]3CSCN32)c2ccccc21 ZINC000217677765 537456205 /nfs/dbraw/zinc/45/62/05/537456205.db2.gz WHZFXMKPVAUKLO-YLFCFFPRSA-N 0 0 369.446 1.962 40 70 FDIBRN Cc1ccc(OCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 ZINC000218326507 525420749 /nfs/dbraw/zinc/42/07/49/525420749.db2.gz KCJLEZCDWMOGFZ-UHFFFAOYSA-N 0 0 374.418 1.335 40 70 FDIBRN CCOc1ccccc1Cn1cc([C@H]2SCC(=O)N2CCOC)nn1 ZINC000216689067 537450215 /nfs/dbraw/zinc/45/02/15/537450215.db2.gz YIIMMGZOQGWEDC-QGZVFWFLSA-N 0 0 362.455 1.946 40 70 FDIBRN CCN(c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1)S(C)(=O)=O ZINC000218779515 537467294 /nfs/dbraw/zinc/46/72/94/537467294.db2.gz FAEKIUYGNTYYCS-UHFFFAOYSA-N 0 0 368.455 1.498 40 70 FDIBRN CC[C@@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000216853404 568146924 /nfs/dbraw/zinc/14/69/24/568146924.db2.gz FBMWFUBPKBZTIF-CQSZACIVSA-N 0 0 353.488 1.459 40 70 FDIBRN CCCCNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C ZINC000216862818 520682255 /nfs/dbraw/zinc/68/22/55/520682255.db2.gz JYDYIGDSMSRCBG-UHFFFAOYSA-N 0 0 353.488 1.461 40 70 FDIBRN CSc1nc(Nc2ccc(C(N)=O)cc2)cc(N2CCN(C)CC2)n1 ZINC000216852542 526214243 /nfs/dbraw/zinc/21/42/43/526214243.db2.gz ZXAOFGNDNVJYPS-UHFFFAOYSA-N 0 0 358.471 1.793 40 70 FDIBRN Cc1ccc(C(=O)NCC(C)C)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216853510 568146881 /nfs/dbraw/zinc/14/68/81/568146881.db2.gz XZEDYGPRMORASU-UHFFFAOYSA-N 0 0 353.488 1.317 40 70 FDIBRN O=C(Nc1nnc([C@H]2CCCO2)s1)[C@H]1CC[C@H](Cn2cnnn2)CC1 ZINC000218146311 537459288 /nfs/dbraw/zinc/45/92/88/537459288.db2.gz ZXOPOVBHNLIGKC-GRYCIOLGSA-N 0 0 363.447 1.821 40 70 FDIBRN CC[C@H](C)NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl ZINC000216873661 568148772 /nfs/dbraw/zinc/14/87/72/568148772.db2.gz BBJSZZOSCGNVOW-LBPRGKRZSA-N 0 0 373.906 1.804 40 70 FDIBRN CCN(CC)C(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl ZINC000216873986 568148905 /nfs/dbraw/zinc/14/89/05/568148905.db2.gz PTUCBPDXJWSRKV-UHFFFAOYSA-N 0 0 373.906 1.758 40 70 FDIBRN COc1ccc(N2C(=O)N[C@@H](CC(=O)NC[C@@H]3C[C@H]4C=C[C@@H]3C4)C2=O)cc1 ZINC000218006540 524395055 /nfs/dbraw/zinc/39/50/55/524395055.db2.gz JLJRYCOYGYGQGF-LOUJCGABSA-N 0 0 369.421 1.839 40 70 FDIBRN Cc1ccc(C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216853594 568146973 /nfs/dbraw/zinc/14/69/73/568146973.db2.gz GENYXLATAOEIBG-UHFFFAOYSA-N 0 0 365.499 1.604 40 70 FDIBRN CCC[C@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000216857085 568147416 /nfs/dbraw/zinc/14/74/16/568147416.db2.gz OSCFXXQESLHQRI-HNNXBMFYSA-N 0 0 367.515 1.850 40 70 FDIBRN O=C(CSc1ccncc1)N1CCc2cnc(N3CCOCC3)nc2C1 ZINC000217621460 132272470 /nfs/dbraw/zinc/27/24/70/132272470.db2.gz YCQBWXCEWLBTCZ-UHFFFAOYSA-N 0 0 371.466 1.385 40 70 FDIBRN O=C(c1cc(-c2cccnc2)n[nH]1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000217950941 537456568 /nfs/dbraw/zinc/45/65/68/537456568.db2.gz ZYAZVIPARSJJAY-DZGCQCFKSA-N 0 0 361.405 1.893 40 70 FDIBRN O=C(CN1Cc2ccccc2C1=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000218085908 537459656 /nfs/dbraw/zinc/45/96/56/537459656.db2.gz YPNFUQLHLFHKEL-GOEBONIOSA-N 0 0 363.417 1.450 40 70 FDIBRN CCCCNC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1 ZINC000216885107 520685221 /nfs/dbraw/zinc/68/52/21/520685221.db2.gz LCOOBAMPTOXCCC-UHFFFAOYSA-N 0 0 353.488 1.294 40 70 FDIBRN Cc1cc(=O)[nH]c2ccc(S(=O)(=O)CC(=O)NCc3ccccc3)cc12 ZINC000217434264 526122809 /nfs/dbraw/zinc/12/28/09/526122809.db2.gz VFOYYVHVWOGRNJ-UHFFFAOYSA-N 0 0 370.430 1.927 40 70 FDIBRN CCOc1ccc(Cn2cc([C@H]3SCC(=O)N3CCOC)nn2)cc1 ZINC000216688283 521017205 /nfs/dbraw/zinc/01/72/05/521017205.db2.gz MSCNZFIOTZTSJH-QGZVFWFLSA-N 0 0 362.455 1.946 40 70 FDIBRN CCOc1cccc(Cn2cc([C@H]3SCC(=O)N3CCOC)nn2)c1 ZINC000216689169 222667835 /nfs/dbraw/zinc/66/78/35/222667835.db2.gz CZJBLRXBURDWRE-QGZVFWFLSA-N 0 0 362.455 1.946 40 70 FDIBRN Cc1ccc(C(=O)NC(C)(C)C)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216853474 568146977 /nfs/dbraw/zinc/14/69/77/568146977.db2.gz QTDBOMMBOIZKRN-UHFFFAOYSA-N 0 0 353.488 1.459 40 70 FDIBRN CCOc1ccccc1Cn1cc([C@@H]2SCC(=O)N2CCOC)nn1 ZINC000216689019 537450755 /nfs/dbraw/zinc/45/07/55/537450755.db2.gz YIIMMGZOQGWEDC-KRWDZBQOSA-N 0 0 362.455 1.946 40 70 FDIBRN CC(C)CNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl ZINC000216873787 206360322 /nfs/dbraw/zinc/36/03/22/206360322.db2.gz OPPIFMYJPWFDPA-UHFFFAOYSA-N 0 0 373.906 1.662 40 70 FDIBRN Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1cccnc1 ZINC000216862124 206360309 /nfs/dbraw/zinc/36/03/09/206360309.db2.gz CPJHRMKCQDAAKZ-UHFFFAOYSA-N 0 0 374.466 1.578 40 70 FDIBRN CCC[C@H](C)NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C ZINC000216863176 521060942 /nfs/dbraw/zinc/06/09/42/521060942.db2.gz IGQWPHUODZEZBQ-HNNXBMFYSA-N 0 0 367.515 1.850 40 70 FDIBRN Cn1ncc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)c1-n1cccc1 ZINC000217991008 203876141 /nfs/dbraw/zinc/87/61/41/203876141.db2.gz OPHPVBDJVJKXIS-LSDHHAIUSA-N 0 0 363.421 1.632 40 70 FDIBRN CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000218208392 522300915 /nfs/dbraw/zinc/30/09/15/522300915.db2.gz QINNBCZMAYXQOG-VNHYZAJKSA-N 0 0 362.426 1.334 40 70 FDIBRN CC[C@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000216853434 206361548 /nfs/dbraw/zinc/36/15/48/206361548.db2.gz FBMWFUBPKBZTIF-AWEZNQCLSA-N 0 0 353.488 1.459 40 70 FDIBRN CCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000216870894 568148557 /nfs/dbraw/zinc/14/85/57/568148557.db2.gz YHAGKRIYXNQSLM-UHFFFAOYSA-N 0 0 373.906 1.806 40 70 FDIBRN Cc1ccn2c(=O)cc(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)nc2c1 ZINC000217560347 537455114 /nfs/dbraw/zinc/45/51/14/537455114.db2.gz GMVQCIQHXPGFRJ-JKSUJKDBSA-N 0 0 362.433 1.784 40 70 FDIBRN CCC(C)(C)NC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000216860108 568147696 /nfs/dbraw/zinc/14/76/96/568147696.db2.gz ANIJIGXXFKIVDQ-UHFFFAOYSA-N 0 0 367.515 1.850 40 70 FDIBRN CN1CCN(S(=O)(=O)c2cc(C(=O)N3CCCC3)ccc2Cl)CC1 ZINC000216868825 568148244 /nfs/dbraw/zinc/14/82/44/568148244.db2.gz HCXOEVXCQCCOLM-UHFFFAOYSA-N 0 0 371.890 1.512 40 70 FDIBRN O=C(NCc1cccs1)N1CCc2cnc(N3CCOCC3)nc2C1 ZINC000217624508 132272330 /nfs/dbraw/zinc/27/23/30/132272330.db2.gz AHDKLEKDDJBIJM-UHFFFAOYSA-N 0 0 359.455 1.643 40 70 FDIBRN CCCCCNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C ZINC000216863042 520222648 /nfs/dbraw/zinc/22/26/48/520222648.db2.gz LZXONYCSSHASPG-UHFFFAOYSA-N 0 0 367.515 1.851 40 70 FDIBRN CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1 ZINC000217815045 522300178 /nfs/dbraw/zinc/30/01/78/522300178.db2.gz ABAAFLWLAVXCCK-BPLDGKMQSA-N 0 0 362.426 1.287 40 70 FDIBRN O=C(Nc1nnc([C@@H]2CCCO2)s1)[C@H]1CC[C@H](Cn2cnnn2)CC1 ZINC000218146208 537459744 /nfs/dbraw/zinc/45/97/44/537459744.db2.gz ZXOPOVBHNLIGKC-TUAOUCFPSA-N 0 0 363.447 1.821 40 70 FDIBRN CCn1c(C)cc(C)c(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)c1=O ZINC000217619580 537455980 /nfs/dbraw/zinc/45/59/80/537455980.db2.gz RHMWHSYQAPGZIM-JKSUJKDBSA-N 0 0 367.449 1.906 40 70 FDIBRN O=C(CCCNc1ncccn1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000217866416 209661191 /nfs/dbraw/zinc/66/11/91/209661191.db2.gz NWNOAPJSKJYOJG-LSDHHAIUSA-N 0 0 353.426 1.476 40 70 FDIBRN CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000218208318 522299820 /nfs/dbraw/zinc/29/98/20/522299820.db2.gz QINNBCZMAYXQOG-UMVBOHGHSA-N 0 0 362.426 1.334 40 70 FDIBRN O=c1cc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)nc2sccn21 ZINC000217560947 537455375 /nfs/dbraw/zinc/45/53/75/537455375.db2.gz XIGIBFSEBMFGPF-QWHCGFSZSA-N 0 0 354.435 1.537 40 70 FDIBRN Cc1cccc2nc(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)cc(=O)n12 ZINC000217565456 537455563 /nfs/dbraw/zinc/45/55/63/537455563.db2.gz STGIABNFCMGRCU-JKSUJKDBSA-N 0 0 362.433 1.784 40 70 FDIBRN Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NC1CCCC1 ZINC000216860344 568147659 /nfs/dbraw/zinc/14/76/59/568147659.db2.gz IVGBPMVXHGODIE-UHFFFAOYSA-N 0 0 365.499 1.604 40 70 FDIBRN COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NC(C)(C)C ZINC000216786255 568139763 /nfs/dbraw/zinc/13/97/63/568139763.db2.gz DYGJAMOLEZLVRL-UHFFFAOYSA-N 0 0 369.487 1.160 40 70 FDIBRN CCOc1ccc(Cn2cc([C@@H]3SCC(=O)N3CCOC)nn2)cc1 ZINC000216688233 521017636 /nfs/dbraw/zinc/01/76/36/521017636.db2.gz MSCNZFIOTZTSJH-KRWDZBQOSA-N 0 0 362.455 1.946 40 70 FDIBRN CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2OC)C1 ZINC000218412984 522300299 /nfs/dbraw/zinc/30/02/99/522300299.db2.gz KRDFPENFDWKNCS-VNHYZAJKSA-N 0 0 364.442 1.580 40 70 FDIBRN CN(CCNC(=O)c1ccc(N(C)S(C)(=O)=O)cc1)c1ccccc1 ZINC000218334450 522859578 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CCCCCNC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1 ZINC000216885408 520221928 /nfs/dbraw/zinc/22/19/28/520221928.db2.gz BFNXIXJOEPOHBD-UHFFFAOYSA-N 0 0 367.515 1.684 40 70 FDIBRN CN1CCN(C(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)CC1 ZINC000216943665 523873294 /nfs/dbraw/zinc/87/32/94/523873294.db2.gz RMLGODPKPHPYQM-UHFFFAOYSA-N 0 0 367.515 1.524 40 70 FDIBRN O=C(CSC1CCCC1)N1CCc2cnc(N3CCOCC3)nc2C1 ZINC000217623056 527012354 /nfs/dbraw/zinc/01/23/54/527012354.db2.gz RSEQQMJBTABJDB-UHFFFAOYSA-N 0 0 362.499 1.874 40 70 FDIBRN O=C(CNC(=O)c1ccccc1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000217699787 537455328 /nfs/dbraw/zinc/45/53/28/537455328.db2.gz QJVCMAQKERMFRA-GOEBONIOSA-N 0 0 351.406 1.224 40 70 FDIBRN COc1cc2ncn(CC(=O)NC[C@@H]3C[C@H]4C=C[C@@H]3C4)c(=O)c2cc1OC ZINC000218093315 523068985 /nfs/dbraw/zinc/06/89/85/523068985.db2.gz XPGCLSMKYDFJLA-MJBXVCDLSA-N 0 0 369.421 1.742 40 70 FDIBRN O=C(Cc1ccc2c(c1)CCO2)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000218008207 537457670 /nfs/dbraw/zinc/45/76/70/537457670.db2.gz FGFPRIHPLWORQS-DOTOQJQBSA-N 0 0 350.418 1.972 40 70 FDIBRN