smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name OC[C@@H]1CCCN1c1cc(NCc2ccc(N3CCOCC3)cc2)[nH+]cn1 ZINC000110266710 526233755 /nfs/dbraw/zinc/23/37/55/526233755.db2.gz SEAZGPUVNUFNLI-SFHVURJKSA-N 1 2 369.469 1.886 10 10 FDCELO OC[C@@H]1CCCN1c1cc(NCc2ccc(N3CCOCC3)cc2)nc[nH+]1 ZINC000110266710 526233758 /nfs/dbraw/zinc/23/37/58/526233758.db2.gz SEAZGPUVNUFNLI-SFHVURJKSA-N 1 2 369.469 1.886 10 10 FDCELO CN1CCCc2cc(CNC(=O)N3CC[C@H]([NH+]4CCOCC4)C3)ccc21 ZINC000173906765 524481881 /nfs/dbraw/zinc/48/18/81/524481881.db2.gz ZCNVNUOPXDCTER-SFHVURJKSA-N 1 2 358.486 1.685 10 10 FDCELO COc1cccc(CN2CC[NH+](C[C@@H](O)COc3ccccc3)CC2)c1O ZINC000122705770 524595346 /nfs/dbraw/zinc/59/53/46/524595346.db2.gz PDZCIGVMCVKRQS-GOSISDBHSA-N 1 2 372.465 1.958 10 10 FDCELO Oc1cc2c(cc1C[NH+]1CCN(C[C@@H](O)c3ccccc3)CC1)OCO2 ZINC000118954482 525586509 /nfs/dbraw/zinc/58/65/09/525586509.db2.gz FJSHCVFHLOUPJB-GOSISDBHSA-N 1 2 356.422 1.972 10 10 FDCELO COc1ccc(O)c(CN2CC[NH+](C[C@@H](O)COc3ccccc3)CC2)c1 ZINC000180132720 525665358 /nfs/dbraw/zinc/66/53/58/525665358.db2.gz DNBNUMPUGJSMFC-GOSISDBHSA-N 1 2 372.465 1.958 10 10 FDCELO COc1ccc(N2CCN(c3nc[nH+]c(N4CCCC4)c3N)CC2)cc1 ZINC000040724224 536703954 /nfs/dbraw/zinc/70/39/54/536703954.db2.gz ZWBXGGSTFCDCRL-UHFFFAOYSA-N 1 2 354.458 1.994 10 10 FDCELO COc1ccc(N2CCN(c3[nH+]cnc(N4CCCC4)c3N)CC2)cc1 ZINC000040724224 536703959 /nfs/dbraw/zinc/70/39/59/536703959.db2.gz ZWBXGGSTFCDCRL-UHFFFAOYSA-N 1 2 354.458 1.994 10 10 FDCELO CN(C)c1ccc(CNC(=O)N2CC[C@@H]([NH+]3CCOCC3)C2)cc1F ZINC000173906750 524483120 /nfs/dbraw/zinc/48/31/20/524483120.db2.gz PHWFEOKVEYVWGI-OAHLLOKOSA-N 1 2 350.438 1.508 10 10 FDCELO COCCNc1nc[nH+]c(N2CCN(c3ccc(OC)cc3)CC2)c1N ZINC000040727809 136120268 /nfs/dbraw/zinc/12/02/68/136120268.db2.gz NRDJNHKTXUZREJ-UHFFFAOYSA-N 1 2 358.446 1.452 10 10 FDCELO O=C(NCc1ccc(N2CCCC2)cc1)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000173787232 524456446 /nfs/dbraw/zinc/45/64/46/524456446.db2.gz QJJVJHAKINQRJC-LJQANCHMSA-N 1 2 358.486 1.903 10 10 FDCELO CCc1nnc([C@H]2C[N@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)[nH]1 ZINC000129120589 525616090 /nfs/dbraw/zinc/61/60/90/525616090.db2.gz RRMHHKKVGLSHOP-QGZVFWFLSA-N 1 2 357.458 1.777 10 10 FDCELO CCc1nnc([C@H]2C[N@@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)[nH]1 ZINC000129120589 525616100 /nfs/dbraw/zinc/61/61/00/525616100.db2.gz RRMHHKKVGLSHOP-QGZVFWFLSA-N 1 2 357.458 1.777 10 10 FDCELO CCc1nc([C@H]2C[N@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)n[nH]1 ZINC000129120589 525616107 /nfs/dbraw/zinc/61/61/07/525616107.db2.gz RRMHHKKVGLSHOP-QGZVFWFLSA-N 1 2 357.458 1.777 10 10 FDCELO CCc1nc([C@H]2C[N@@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)n[nH]1 ZINC000129120589 525616117 /nfs/dbraw/zinc/61/61/17/525616117.db2.gz RRMHHKKVGLSHOP-QGZVFWFLSA-N 1 2 357.458 1.777 10 10 FDCELO C[C@H]1COC[C@H](C)[NH+]1CC(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000120889040 526211172 /nfs/dbraw/zinc/21/11/72/526211172.db2.gz JZZLMRVQPHBGKB-GJZGRUSLSA-N 1 2 365.449 1.388 10 10 FDCELO O=C(NCc1ccc(N2CC=CC2)cc1)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000173893933 524477269 /nfs/dbraw/zinc/47/72/69/524477269.db2.gz SEXGUCSVODHAPJ-LJQANCHMSA-N 1 2 356.470 1.679 10 10 FDCELO COc1ccc(N2CCN(c3ncnc(-n4cc[nH+]c4)c3N)CC2)cc1 ZINC000040727989 536703557 /nfs/dbraw/zinc/70/35/57/536703557.db2.gz PCJXAIKNHPIBGZ-UHFFFAOYSA-N 1 2 351.414 1.580 10 10 FDCELO OC[C@H]1CCCN1c1cc(NCc2ccc(N3CCOCC3)cc2)[nH+]cn1 ZINC000110266706 526232799 /nfs/dbraw/zinc/23/27/99/526232799.db2.gz SEAZGPUVNUFNLI-GOSISDBHSA-N 1 2 369.469 1.886 10 10 FDCELO OC[C@H]1CCCN1c1cc(NCc2ccc(N3CCOCC3)cc2)nc[nH+]1 ZINC000110266706 526232807 /nfs/dbraw/zinc/23/28/07/526232807.db2.gz SEAZGPUVNUFNLI-GOSISDBHSA-N 1 2 369.469 1.886 10 10 FDCELO COc1ccc(N2CCCN(C(=O)NC[C@H]3C[N@H+](C)CCO3)CC2)cc1 ZINC000104797371 525438819 /nfs/dbraw/zinc/43/88/19/525438819.db2.gz ZUYODJVKGCHATI-SFHVURJKSA-N 1 2 362.474 1.248 10 10 FDCELO COc1ccc(N2CCCN(C(=O)NC[C@H]3C[N@@H+](C)CCO3)CC2)cc1 ZINC000104797371 525438825 /nfs/dbraw/zinc/43/88/25/525438825.db2.gz ZUYODJVKGCHATI-SFHVURJKSA-N 1 2 362.474 1.248 10 10 FDCELO CCN(CC)c1ccc(CNC(=O)NC[C@@H]2C[N@H+](C)CCO2)cc1F ZINC000109018783 526059469 /nfs/dbraw/zinc/05/94/69/526059469.db2.gz XYZGAUWZYQWWFT-OAHLLOKOSA-N 1 2 352.454 1.802 10 10 FDCELO CCN(CC)c1ccc(CNC(=O)NC[C@@H]2C[N@@H+](C)CCO2)cc1F ZINC000109018783 526059478 /nfs/dbraw/zinc/05/94/78/526059478.db2.gz XYZGAUWZYQWWFT-OAHLLOKOSA-N 1 2 352.454 1.802 10 10 FDCELO NC(=[NH2+])N[C@H](CO)c1cc(Br)cc(Br)c1O ZINC000396460218 537789416 /nfs/dbraw/zinc/78/94/16/537789416.db2.gz DSUHDJJWFZMWTP-SSDOTTSWSA-N 1 2 353.014 1.434 10 10 FDCELO Cc1ccc(C)n1-c1ccsc1C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000125500728 671748811 /nfs/dbraw/zinc/74/88/11/671748811.db2.gz RBONOCFZJXHJBD-OAHLLOKOSA-N 1 2 363.483 1.579 10 10 FDCELO O=C(NCCCSc1nccs1)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000154565929 671924979 /nfs/dbraw/zinc/92/49/79/671924979.db2.gz DDSRLGILJFLUKW-CYBMUJFWSA-N 1 2 356.517 1.741 10 10 FDCELO COc1ccc(N2CCCN(C(=O)NC[C@@H]3C[N@H+](C)CCO3)CC2)cc1 ZINC000104797369 525439316 /nfs/dbraw/zinc/43/93/16/525439316.db2.gz ZUYODJVKGCHATI-GOSISDBHSA-N 1 2 362.474 1.248 10 10 FDCELO COc1ccc(N2CCCN(C(=O)NC[C@@H]3C[N@@H+](C)CCO3)CC2)cc1 ZINC000104797369 525439319 /nfs/dbraw/zinc/43/93/19/525439319.db2.gz ZUYODJVKGCHATI-GOSISDBHSA-N 1 2 362.474 1.248 10 10 FDCELO COc1ccc(O)c(CN2CC[NH+](C[C@H](O)COc3ccccc3)CC2)c1 ZINC000180132706 525666206 /nfs/dbraw/zinc/66/62/06/525666206.db2.gz DNBNUMPUGJSMFC-SFHVURJKSA-N 1 2 372.465 1.958 10 10 FDCELO CC(C)[N@@H+]1CCO[C@H](CN2CCN(Cc3cc(F)ccc3O)CC2)C1 ZINC000180101625 672169644 /nfs/dbraw/zinc/16/96/44/672169644.db2.gz WBRUDNURRYFYQA-GOSISDBHSA-N 1 2 351.466 1.758 10 10 FDCELO CC(C)[N@H+]1CCO[C@H](CN2CCN(Cc3cc(F)ccc3O)CC2)C1 ZINC000180101625 672169646 /nfs/dbraw/zinc/16/96/46/672169646.db2.gz WBRUDNURRYFYQA-GOSISDBHSA-N 1 2 351.466 1.758 10 10 FDCELO O=C(NCCCSc1nccs1)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000154565824 671924974 /nfs/dbraw/zinc/92/49/74/671924974.db2.gz DDSRLGILJFLUKW-ZDUSSCGKSA-N 1 2 356.517 1.741 10 10 FDCELO O=C(NCc1ccc(N2CC=CC2)cc1)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000173893923 524478959 /nfs/dbraw/zinc/47/89/59/524478959.db2.gz SEXGUCSVODHAPJ-IBGZPJMESA-N 1 2 356.470 1.679 10 10 FDCELO Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)/C=C/c2ccc(O)c(O)c2)CC1 ZINC000181087355 525804794 /nfs/dbraw/zinc/80/47/94/525804794.db2.gz ZYJARXAHRYUQJF-FNORWQNLSA-N 1 2 370.453 1.806 10 10 FDCELO O=C1N=C(N2CC[NH+](CCO)CC2)S/C1=C/c1c[nH]c2ccccc12 ZINC000020289503 220321010 /nfs/dbraw/zinc/32/10/10/220321010.db2.gz YWAZVQUIYOUPPP-LFIBNONCSA-N 1 2 356.451 1.748 10 10 FDCELO Cc1ccc(C(=O)N2CC[NH+](C[C@@H](O)c3ccccc3)CC2)c(O)c1O ZINC000179483880 525592360 /nfs/dbraw/zinc/59/23/60/525592360.db2.gz WOGUFCGNQKJCJR-QGZVFWFLSA-N 1 2 356.422 1.898 10 10 FDCELO C[C@@H]1COC[C@@H](C)[NH+]1CC(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000120889180 526212198 /nfs/dbraw/zinc/21/21/98/526212198.db2.gz JZZLMRVQPHBGKB-HUUCEWRRSA-N 1 2 365.449 1.388 10 10 FDCELO Cc1ccc(C)n1-c1ccsc1C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000125500552 671748741 /nfs/dbraw/zinc/74/87/41/671748741.db2.gz RBONOCFZJXHJBD-HNNXBMFYSA-N 1 2 363.483 1.579 10 10 FDCELO Oc1cc2c(cc1C[NH+]1CCN(C[C@H](O)c3ccccc3)CC1)OCO2 ZINC000118954593 525587109 /nfs/dbraw/zinc/58/71/09/525587109.db2.gz FJSHCVFHLOUPJB-SFHVURJKSA-N 1 2 356.422 1.972 10 10 FDCELO CN1CCCc2cc(CNC(=O)N3CC[C@@H]([NH+]4CCOCC4)C3)ccc21 ZINC000173906775 524482379 /nfs/dbraw/zinc/48/23/79/524482379.db2.gz ZCNVNUOPXDCTER-GOSISDBHSA-N 1 2 358.486 1.685 10 10 FDCELO CN(C)c1ccc(CNC(=O)N2CC[C@H]([NH+]3CCOCC3)C2)cc1F ZINC000173906736 524482850 /nfs/dbraw/zinc/48/28/50/524482850.db2.gz PHWFEOKVEYVWGI-HNNXBMFYSA-N 1 2 350.438 1.508 10 10 FDCELO CCc1nnc([C@@H]2C[N@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)[nH]1 ZINC000129120397 525617719 /nfs/dbraw/zinc/61/77/19/525617719.db2.gz RRMHHKKVGLSHOP-KRWDZBQOSA-N 1 2 357.458 1.777 10 10 FDCELO CCc1nnc([C@@H]2C[N@@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)[nH]1 ZINC000129120397 525617728 /nfs/dbraw/zinc/61/77/28/525617728.db2.gz RRMHHKKVGLSHOP-KRWDZBQOSA-N 1 2 357.458 1.777 10 10 FDCELO CCc1nc([C@@H]2C[N@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)n[nH]1 ZINC000129120397 525617735 /nfs/dbraw/zinc/61/77/35/525617735.db2.gz RRMHHKKVGLSHOP-KRWDZBQOSA-N 1 2 357.458 1.777 10 10 FDCELO CCc1nc([C@@H]2C[N@@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)n[nH]1 ZINC000129120397 525617742 /nfs/dbraw/zinc/61/77/42/525617742.db2.gz RRMHHKKVGLSHOP-KRWDZBQOSA-N 1 2 357.458 1.777 10 10 FDCELO Cc1ccc(C(=O)N2CC[NH+](C[C@H](O)c3ccccc3)CC2)c(O)c1O ZINC000179483828 525591481 /nfs/dbraw/zinc/59/14/81/525591481.db2.gz WOGUFCGNQKJCJR-KRWDZBQOSA-N 1 2 356.422 1.898 10 10 FDCELO C[N@@H+]1CCO[C@@H](CNC(=O)NCc2ccc(N3CCSCC3)cc2)C1 ZINC000104790485 671598190 /nfs/dbraw/zinc/59/81/90/671598190.db2.gz PGNTWRBZLVJSOI-KRWDZBQOSA-N 1 2 364.515 1.370 10 10 FDCELO C[N@H+]1CCO[C@@H](CNC(=O)NCc2ccc(N3CCSCC3)cc2)C1 ZINC000104790485 671598194 /nfs/dbraw/zinc/59/81/94/671598194.db2.gz PGNTWRBZLVJSOI-KRWDZBQOSA-N 1 2 364.515 1.370 10 10 FDCELO CC(C)[N@@H+]1CCO[C@@H](CN2CCN(Cc3cc(F)ccc3O)CC2)C1 ZINC000180101648 672169742 /nfs/dbraw/zinc/16/97/42/672169742.db2.gz WBRUDNURRYFYQA-SFHVURJKSA-N 1 2 351.466 1.758 10 10 FDCELO CC(C)[N@H+]1CCO[C@@H](CN2CCN(Cc3cc(F)ccc3O)CC2)C1 ZINC000180101648 672169743 /nfs/dbraw/zinc/16/97/43/672169743.db2.gz WBRUDNURRYFYQA-SFHVURJKSA-N 1 2 351.466 1.758 10 10 FDCELO COc1cccc(CN2CC[NH+](C[C@H](O)COc3ccccc3)CC2)c1O ZINC000122705623 524595968 /nfs/dbraw/zinc/59/59/68/524595968.db2.gz PDZCIGVMCVKRQS-SFHVURJKSA-N 1 2 372.465 1.958 10 10 FDCELO CCn1cc(C[N@@H+]2CCCN(C(=O)c3ccc(C)c(O)c3O)CC2)cn1 ZINC000179484212 525591980 /nfs/dbraw/zinc/59/19/80/525591980.db2.gz WXOPJLYEKZGGBB-UHFFFAOYSA-N 1 2 358.442 1.971 10 10 FDCELO CCn1cc(C[N@H+]2CCCN(C(=O)c3ccc(C)c(O)c3O)CC2)cn1 ZINC000179484212 525591994 /nfs/dbraw/zinc/59/19/94/525591994.db2.gz WXOPJLYEKZGGBB-UHFFFAOYSA-N 1 2 358.442 1.971 10 10 FDCELO C/C=C/C[C@@H](C)[C@@H](O)C(=C(O)C(=O)[C@@H]([NH2+]CCCC)[C@@H](C)O)N(C)C ZINC000077286302 523285388 /nfs/dbraw/zinc/28/53/88/523285388.db2.gz ARAWUIIVYIOWII-XHANDISLSA-N 1 2 356.507 1.157 10 10 in-vitro FDCELO C/C=C/C[C@@H](C)[C@@H](O)C(=C(O)C(=O)[C@@H]([NH2+]CCCC)[C@@H](C)O)N(C)C ZINC000077286303 523284215 /nfs/dbraw/zinc/28/42/15/523284215.db2.gz ARAWUIIVYIOWII-YPZJCNLSSA-N 1 2 356.507 1.157 10 10 in-vitro FDCELO O=C(NCc1ccc(N2CCCC2)cc1)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000173787096 524457051 /nfs/dbraw/zinc/45/70/51/524457051.db2.gz QJJVJHAKINQRJC-IBGZPJMESA-N 1 2 358.486 1.903 10 10 FDCELO COc1cc(Br)cc(C[N@@H+]2C[C@@H](C)O[C@H](C(N)=O)C2)c1O ZINC000092005863 524828455 /nfs/dbraw/zinc/82/84/55/524828455.db2.gz CDGFQZBZKCFQKG-PELKAZGASA-N 1 2 359.220 1.238 10 10 FDCELO COc1cc(Br)cc(C[N@H+]2C[C@@H](C)O[C@H](C(N)=O)C2)c1O ZINC000092005863 524828465 /nfs/dbraw/zinc/82/84/65/524828465.db2.gz CDGFQZBZKCFQKG-PELKAZGASA-N 1 2 359.220 1.238 10 10 FDCELO NC(=[NH2+])N[C@@H](CCO)c1cc(Br)cc(Br)c1O ZINC000575247896 550449681 /nfs/dbraw/zinc/44/96/81/550449681.db2.gz ZQAFYAGUWOXGJR-QMMMGPOBSA-N 1 2 367.041 1.824 10 10 FDCELO Cc1nn(C)c(C)c1C[NH+]1CCN(Cc2cc3c(cc2O)OCO3)CC1 ZINC000152668549 524963680 /nfs/dbraw/zinc/96/36/80/524963680.db2.gz AJXIYNBRASBTNV-UHFFFAOYSA-N 1 2 358.442 1.789 10 10 FDCELO C[C@@H]1COC[C@H](C)[N@H+]1CC(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000120888901 526212130 /nfs/dbraw/zinc/21/21/30/526212130.db2.gz JZZLMRVQPHBGKB-GASCZTMLSA-N 1 2 365.449 1.388 10 10 FDCELO C[C@@H]1COC[C@H](C)[N@@H+]1CC(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000120888901 526212134 /nfs/dbraw/zinc/21/21/34/526212134.db2.gz JZZLMRVQPHBGKB-GASCZTMLSA-N 1 2 365.449 1.388 10 10 FDCELO C[N@@H+]1CCO[C@H](CNC(=O)NCc2ccc(N3CCSCC3)cc2)C1 ZINC000104790482 671598219 /nfs/dbraw/zinc/59/82/19/671598219.db2.gz PGNTWRBZLVJSOI-QGZVFWFLSA-N 1 2 364.515 1.370 10 10 FDCELO C[N@H+]1CCO[C@H](CNC(=O)NCc2ccc(N3CCSCC3)cc2)C1 ZINC000104790482 671598224 /nfs/dbraw/zinc/59/82/24/671598224.db2.gz PGNTWRBZLVJSOI-QGZVFWFLSA-N 1 2 364.515 1.370 10 10 FDCELO COc1cc(Br)cc(C[N@@H+]2C[C@@H](C)O[C@@H](C(N)=O)C2)c1O ZINC000092005857 524828747 /nfs/dbraw/zinc/82/87/47/524828747.db2.gz CDGFQZBZKCFQKG-PRHODGIISA-N 1 2 359.220 1.238 10 10 FDCELO COc1cc(Br)cc(C[N@H+]2C[C@@H](C)O[C@@H](C(N)=O)C2)c1O ZINC000092005857 524828759 /nfs/dbraw/zinc/82/87/59/524828759.db2.gz CDGFQZBZKCFQKG-PRHODGIISA-N 1 2 359.220 1.238 10 10 FDCELO CC(=O)c1cc(F)cc(C[NH+]2CCN(c3ccc4nncn4n3)CC2)c1O ZINC000175645220 524987930 /nfs/dbraw/zinc/98/79/30/524987930.db2.gz OHSGUHOPGRUSKW-UHFFFAOYSA-N 1 2 370.388 1.494 10 10 FDCELO CCOC(=O)c1cnn2c1[nH]c(C[NH+]1CCC(c3ccn[nH]3)CC1)cc2=O ZINC000195507600 537415754 /nfs/dbraw/zinc/41/57/54/537415754.db2.gz SQAYRAMMBOXPJD-UHFFFAOYSA-N 1 2 370.413 1.714 10 10 FDCELO CCN(CC)c1ccc(CNC(=O)NC[C@H]2C[N@H+](C)CCO2)cc1F ZINC000109018786 526058140 /nfs/dbraw/zinc/05/81/40/526058140.db2.gz XYZGAUWZYQWWFT-HNNXBMFYSA-N 1 2 352.454 1.802 10 10 FDCELO CCN(CC)c1ccc(CNC(=O)NC[C@H]2C[N@@H+](C)CCO2)cc1F ZINC000109018786 526058150 /nfs/dbraw/zinc/05/81/50/526058150.db2.gz XYZGAUWZYQWWFT-HNNXBMFYSA-N 1 2 352.454 1.802 10 10 FDCELO NC(=[NH2+])N[C@@H](CO)c1cc(Br)cc(Br)c1O ZINC000396460240 537788919 /nfs/dbraw/zinc/78/89/19/537788919.db2.gz DSUHDJJWFZMWTP-ZETCQYMHSA-N 1 2 353.014 1.434 10 10 FDCELO