smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(C(=O)N[C@H](C)c2cccnc2)cnc2c1c(=O)n(C)c(=O)n2C ZINC000159747184 229195119 /nfs/dbraw/zinc/19/51/19/229195119.db2.gz MYWPJRBVNIVEGN-LLVKDONJSA-N 0 0 353.382 0.827 20 70 FCIDRN COC(=O)c1ccc(OC)c(S(=O)(=O)NCCN2CCOCC2)c1 ZINC000217766549 488442739 /nfs/dbraw/zinc/44/27/39/488442739.db2.gz QTZOGTKFQAMLSE-UHFFFAOYSA-N 0 0 358.416 0.092 20 70 FCIDRN O=C(c1ccc(=O)[nH]c1)N1CCN([C@H]2CCN(CC(F)(F)F)C2=O)CC1 ZINC000159457674 488785057 /nfs/dbraw/zinc/78/50/57/488785057.db2.gz UGCYLUAWWDPEQI-LBPRGKRZSA-N 0 0 372.347 0.296 20 70 FCIDRN C[C@@H](C(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1)n1cnc2ccccc21 ZINC000159432783 488785089 /nfs/dbraw/zinc/78/50/89/488785089.db2.gz IJMMRXZOMOHOEA-STQMWFEESA-N 0 0 350.444 0.995 20 70 FCIDRN CCNC(=O)NC(=O)Cn1nnc(Cc2cccc(Br)c2)n1 ZINC000159427282 488785166 /nfs/dbraw/zinc/78/51/66/488785166.db2.gz USZPDESHMWNTPP-UHFFFAOYSA-N 0 0 367.207 0.872 20 70 FCIDRN CNC(=O)c1ccc(CN2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)cc1 ZINC000159451450 488785287 /nfs/dbraw/zinc/78/52/87/488785287.db2.gz PWAYQRWRMALOIU-UHFFFAOYSA-N 0 0 354.410 0.693 20 70 FCIDRN CCCn1c(N)c(N(CCOC)C(=O)[C@H]2C[C@]2(C)CC)c(=O)[nH]c1=O ZINC000159473464 488785614 /nfs/dbraw/zinc/78/56/14/488785614.db2.gz VUXVNJQZFKIRGN-DIFFPNOSSA-N 0 0 352.435 0.944 20 70 FCIDRN Cc1[nH]nc(C(C)C)c1C(=O)N1CCN(C(=O)CN2CCOCC2)CC1 ZINC000159481158 488785845 /nfs/dbraw/zinc/78/58/45/488785845.db2.gz BGNFJOVHWKYUFO-UHFFFAOYSA-N 0 0 363.462 0.458 20 70 FCIDRN CC(C)NC(=O)CN1CCN(C(=O)c2cccc(-n3ccnn3)c2)CC1 ZINC000159625317 488786189 /nfs/dbraw/zinc/78/61/89/488786189.db2.gz INRDJPUQTYBGIC-UHFFFAOYSA-N 0 0 356.430 0.550 20 70 FCIDRN C[C@H](CO)CNS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1 ZINC000159712761 488786628 /nfs/dbraw/zinc/78/66/28/488786628.db2.gz KITMFTGETDGUHD-VIFPVBQESA-N 0 0 354.350 0.885 20 70 FCIDRN O=C([C@H]1CSCN1)N1CCN([C@H]2CCN(c3ccccc3)C2=O)CC1 ZINC000159794311 488787339 /nfs/dbraw/zinc/78/73/39/488787339.db2.gz IPWRNNIXPMOIFP-CVEARBPZSA-N 0 0 360.483 0.599 20 70 FCIDRN CNS(=O)(=O)c1cc(C(=O)N2CCC([C@@H](O)C(F)(F)F)CC2)co1 ZINC000159779433 488787370 /nfs/dbraw/zinc/78/73/70/488787370.db2.gz FWVBRNRXNLIGGQ-LLVKDONJSA-N 0 0 370.349 0.963 20 70 FCIDRN CNS(=O)(=O)c1cc(C(=O)N2CCC([C@H](O)C(F)(F)F)CC2)co1 ZINC000159779291 488787489 /nfs/dbraw/zinc/78/74/89/488787489.db2.gz FWVBRNRXNLIGGQ-NSHDSACASA-N 0 0 370.349 0.963 20 70 FCIDRN Cc1nc2n(n1)C[C@H](NC(=O)N1CCN(Cc3ccccn3)CC1)CC2 ZINC000159982416 488788272 /nfs/dbraw/zinc/78/82/72/488788272.db2.gz SYFMLAUYIRXTGF-MRXNPFEDSA-N 0 0 355.446 0.824 20 70 FCIDRN C[C@@H](CCS(C)(=O)=O)NC(=O)N1CCN(Cc2ccncc2)CC1 ZINC000160040212 488788739 /nfs/dbraw/zinc/78/87/39/488788739.db2.gz NFBURUQUWDMCOE-AWEZNQCLSA-N 0 0 354.476 0.732 20 70 FCIDRN C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3cc[nH]c(=O)c3)CC2)C1 ZINC000160122874 488789530 /nfs/dbraw/zinc/78/95/30/488789530.db2.gz YPUVWFFFTQLBGJ-GJZGRUSLSA-N 0 0 360.458 0.637 20 70 FCIDRN O=C(N[C@H]1CCN(C(=O)c2ccccn2)C1)c1cccc(-n2cnnn2)c1 ZINC000160216988 488789714 /nfs/dbraw/zinc/78/97/14/488789714.db2.gz PGTULMIBSOVROL-AWEZNQCLSA-N 0 0 363.381 0.702 20 70 FCIDRN CCc1n[nH]c(=O)c(CNC(=O)c2cccc(-n3cnnn3)c2)c1CC ZINC000160146177 488789891 /nfs/dbraw/zinc/78/98/91/488789891.db2.gz NTVHEJUNHCPEAP-UHFFFAOYSA-N 0 0 353.386 0.800 20 70 FCIDRN Cc1cccc(CCNC(=O)[C@H]2CC(=O)N(CCN3CCOCC3)C2)c1 ZINC000160300951 488790486 /nfs/dbraw/zinc/79/04/86/488790486.db2.gz FUQNIEONZOZFMT-SFHVURJKSA-N 0 0 359.470 0.834 20 70 FCIDRN CN(CCN1CCN(c2ccccc2)CC1)S(=O)(=O)c1cnn(C)c1 ZINC000160355792 488791285 /nfs/dbraw/zinc/79/12/85/488791285.db2.gz HLCOGIZEPBGKAT-UHFFFAOYSA-N 0 0 363.487 0.863 20 70 FCIDRN O=C1CN(Cc2ccc(OCCN3CCOCC3)c(Cl)c2)CCN1 ZINC000160508406 488791434 /nfs/dbraw/zinc/79/14/34/488791434.db2.gz GLBJHBJSOJEKOE-UHFFFAOYSA-N 0 0 353.850 0.983 20 70 FCIDRN COc1ccc(Br)cc1S(=O)(=O)N[C@@H]1CCN(C)C1=O ZINC000160463491 488791590 /nfs/dbraw/zinc/79/15/90/488791590.db2.gz PHIQNLYFYLRYIQ-SECBINFHSA-N 0 0 363.233 0.967 20 70 FCIDRN CS(=O)(=O)N[C@H]1CCC[C@H]1CNC(=O)c1cc(-n2cccn2)ccn1 ZINC000160415851 488791600 /nfs/dbraw/zinc/79/16/00/488791600.db2.gz LXKWYTGOTMMQFQ-JSGCOSHPSA-N 0 0 363.443 0.715 20 70 FCIDRN CNC(=O)CN1CCC(NC(=O)Nc2ccc(-c3ncn(C)n3)cc2)CC1 ZINC000160590393 488792136 /nfs/dbraw/zinc/79/21/36/488792136.db2.gz NMZBKPXNDSCBMO-UHFFFAOYSA-N 0 0 371.445 0.814 20 70 FCIDRN CS(=O)(=O)CCNC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)c(F)c2)C1 ZINC000160595835 488792195 /nfs/dbraw/zinc/79/21/95/488792195.db2.gz CMPRGVBEIPNYLS-SECBINFHSA-N 0 0 362.810 0.993 20 70 FCIDRN COCCN(C)S(=O)(=O)NC[C@](O)(c1ccccc1)C(F)(F)F ZINC000160879225 488794296 /nfs/dbraw/zinc/79/42/96/488794296.db2.gz NRZPPDYKINBGHM-LBPRGKRZSA-N 0 0 356.366 0.849 20 70 FCIDRN CN(C)c1ncc(Br)cc1C(=O)NC[C@@H]1CC[C@@H](C(N)=O)O1 ZINC000160873539 488794166 /nfs/dbraw/zinc/79/41/66/488794166.db2.gz KMBPUJYXHIGBQM-ONGXEEELSA-N 0 0 371.235 0.673 20 70 FCIDRN CC[C@H](O)CCNC(=O)NCCCN1CCN(c2ncccn2)CC1 ZINC000160916828 488794271 /nfs/dbraw/zinc/79/42/71/488794271.db2.gz RQIFWJSGSOXYQJ-HNNXBMFYSA-N 0 0 350.467 0.449 20 70 FCIDRN COC[C@@H](O)CCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3 ZINC000160995822 488794496 /nfs/dbraw/zinc/79/44/96/488794496.db2.gz PICLYVHEWPKCLJ-JTQLQIEISA-N 0 0 365.455 0.920 20 70 FCIDRN CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)[C@H](O)Cc2ccccc2)co1 ZINC000161023937 488794758 /nfs/dbraw/zinc/79/47/58/488794758.db2.gz ATCPOLXCHCXUSR-SMDDNHRTSA-N 0 0 352.412 0.910 20 70 FCIDRN CC[C@@H]1CCCC[C@H]1N(C)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O ZINC000161111763 488795234 /nfs/dbraw/zinc/79/52/34/488795234.db2.gz WLEBHKDGMHZJSY-CHWSQXEVSA-N 0 0 361.446 0.861 20 70 FCIDRN C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)c2cccc(-n3ccnn3)c2)CC1 ZINC000161225377 488795787 /nfs/dbraw/zinc/79/57/87/488795787.db2.gz OJUKHCALEGTLJC-AWEZNQCLSA-N 0 0 368.441 0.692 20 70 FCIDRN CC[C@@H](C)[C@H](NC(=O)CN1CCN(Cc2ccncc2)CC1)C(=O)OC ZINC000161215371 488795811 /nfs/dbraw/zinc/79/58/11/488795811.db2.gz VWPTXEOUWJYRAJ-QAPCUYQASA-N 0 0 362.474 0.903 20 70 FCIDRN CC(C)S(=O)(=O)CCCN1CCCC[C@@H]1CCNS(C)(=O)=O ZINC000160921750 528298425 /nfs/dbraw/zinc/29/84/25/528298425.db2.gz NXUJSVCMGUQIEQ-CQSZACIVSA-N 0 0 354.538 0.994 20 70 FCIDRN C[C@H]1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)C1 ZINC000160226577 547383389 /nfs/dbraw/zinc/38/33/89/547383389.db2.gz BRGPSNKEMSGCRD-JKSUJKDBSA-N 0 0 372.535 0.449 20 70 FCIDRN CCc1n[nH]c(=O)c(CNC(=O)N[C@H](C)C(=O)N[C@@H](C)CC)c1CC ZINC000160396325 547384010 /nfs/dbraw/zinc/38/40/10/547384010.db2.gz DMLKRRKIHKIULE-WDEREUQCSA-N 0 0 351.451 0.997 20 70 FCIDRN CCc1n[nH]c(=O)c(CNC(=O)N[C@@H](CC(C)C)C(=O)NC)c1CC ZINC000160337613 547384115 /nfs/dbraw/zinc/38/41/15/547384115.db2.gz ZNAWZKSVBAAQIJ-AWEZNQCLSA-N 0 0 351.451 0.855 20 70 FCIDRN COCc1nc2n(n1)C[C@@H](NC(=O)NC[C@](C)(O)c1ccccc1)CC2 ZINC000160646989 208831760 /nfs/dbraw/zinc/83/17/60/208831760.db2.gz UNKWZSYCRWPDIL-KSSFIOAISA-N 0 0 359.430 0.946 20 70 FCIDRN C[C@@H](C(=O)NCc1cccs1)N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 ZINC000159431959 208819030 /nfs/dbraw/zinc/81/90/30/208819030.db2.gz IVBNUSITXSBWDR-ZDUSSCGKSA-N 0 0 374.466 0.899 20 70 FCIDRN Cc1sc(=O)n(CC(=O)NC[C@@H]2CCC[C@H]2NS(C)(=O)=O)c1C ZINC000160690470 208832399 /nfs/dbraw/zinc/83/23/99/208832399.db2.gz VMXLHIFFXIFLCL-NWDGAFQWSA-N 0 0 361.489 0.361 20 70 FCIDRN NC(=O)NC1(C(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)CC1 ZINC000160839732 208834431 /nfs/dbraw/zinc/83/44/31/208834431.db2.gz ARVGPCZDAWPSHR-UHFFFAOYSA-N 0 0 364.833 0.754 20 70 FCIDRN C[C@H](CO)N(C)S(=O)(=O)c1cccc(C(=O)NCC(F)(F)F)c1 ZINC000161275987 208835914 /nfs/dbraw/zinc/83/59/14/208835914.db2.gz DFWHQQRVCFYHRQ-SECBINFHSA-N 0 0 354.350 0.980 20 70 FCIDRN O=C(CSc1nnnn1CC(F)(F)F)N1CCOC[C@@H]1C1CC1 ZINC000161293932 208836071 /nfs/dbraw/zinc/83/60/71/208836071.db2.gz LFURSUYWHNDJKA-SECBINFHSA-N 0 0 351.354 0.965 20 70 FCIDRN C[C@H](N[C@@H](C)c1cccc(F)c1F)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000159450095 488785323 /nfs/dbraw/zinc/78/53/23/488785323.db2.gz ZGJVXSPVUOWUAQ-IUCAKERBSA-N 0 0 366.368 0.866 20 70 FCIDRN CC(C)CC(=O)NCCC(=O)N1CCN([C@H](C(N)=O)c2ccccc2)CC1 ZINC000159447418 488785389 /nfs/dbraw/zinc/78/53/89/488785389.db2.gz YLXKVAMVTYNQCL-IBGZPJMESA-N 0 0 374.485 0.910 20 70 FCIDRN CCCn1c(N)c(N(CCOC)C(=O)[C@@H]2C[C@]2(C)CC)c(=O)[nH]c1=O ZINC000159473344 488785653 /nfs/dbraw/zinc/78/56/53/488785653.db2.gz VUXVNJQZFKIRGN-GTNSWQLSSA-N 0 0 352.435 0.944 20 70 FCIDRN CC(C)Cn1c(N)c(C(=O)CN(C)C[C@@H]2CCC[C@@H]2O)c(=O)[nH]c1=O ZINC000159497747 488785735 /nfs/dbraw/zinc/78/57/35/488785735.db2.gz LCMQCPRMOKXSFF-RYUDHWBXSA-N 0 0 352.435 0.050 20 70 FCIDRN Cc1cccc([C@@H]2CCCN2CC(=O)NCCCN(C)S(C)(=O)=O)n1 ZINC000159780994 488787189 /nfs/dbraw/zinc/78/71/89/488787189.db2.gz YHIWEPWJGNVIGR-INIZCTEOSA-N 0 0 368.503 0.925 20 70 FCIDRN O=S(=O)(c1cccnc1)N1CCN(Cc2cnc3cnccn23)CC1 ZINC000159864440 488787757 /nfs/dbraw/zinc/78/77/57/488787757.db2.gz MAQSNLYAWAOGSO-UHFFFAOYSA-N 0 0 358.427 0.631 20 70 FCIDRN CC1(C)CN(C(=O)CCNC(=O)Cc2ccccc2)CCS1(=O)=O ZINC000160066891 488789563 /nfs/dbraw/zinc/78/95/63/488789563.db2.gz BVZNKTLXIGDCMM-UHFFFAOYSA-N 0 0 352.456 0.771 20 70 FCIDRN CN(CC(C)(C)CN1CCOCC1)C(=O)Cn1nnc2ccccc2c1=O ZINC000160122808 488789598 /nfs/dbraw/zinc/78/95/98/488789598.db2.gz XXEVPQBMZORNLA-UHFFFAOYSA-N 0 0 373.457 0.608 20 70 FCIDRN C[C@@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)[C@@H]3CCNC(=O)C3)CC2)C1 ZINC000160128479 488789610 /nfs/dbraw/zinc/78/96/10/488789610.db2.gz IYZKWSRZKHCCST-OWCLPIDISA-N 0 0 364.490 0.161 20 70 FCIDRN Cc1cc(C)n2nc(C(=O)N[C@@H]3CCN(C(=O)c4ccccn4)C3)nc2n1 ZINC000160188779 488789709 /nfs/dbraw/zinc/78/97/09/488789709.db2.gz NPDMPLHGKRCCQZ-CYBMUJFWSA-N 0 0 365.397 0.781 20 70 FCIDRN Cc1cc(C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)cc(Cl)n1 ZINC000160144989 488789996 /nfs/dbraw/zinc/78/99/96/488789996.db2.gz VWXAWNIXXGEOKZ-UHFFFAOYSA-N 0 0 364.833 0.950 20 70 FCIDRN Cc1cccc(-n2cc(C(=O)N3CCC[C@@H](NS(C)(=O)=O)C3)nn2)c1 ZINC000160142476 488790017 /nfs/dbraw/zinc/79/00/17/488790017.db2.gz JETMDZIRPXDTMR-CYBMUJFWSA-N 0 0 363.443 0.730 20 70 FCIDRN 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