smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCc1nc2sc3c4n[n-]c(=S)n4cnc3c2c2c1CCCC2 ZINC000002258726 204030481 /nfs/dbraw/zinc/03/04/81/204030481.db2.gz ORWFYRROQYSIIA-UHFFFAOYSA-N -1 1 369.519 4.771 50 5 FJBAMM CC(C)Cc1nc2sc3c4n[n-]c(=S)n4cnc3c2c2c1CCCC2 ZINC000001245427 210338324 /nfs/dbraw/zinc/33/83/24/210338324.db2.gz ONPQAIBSYBRXLP-UHFFFAOYSA-N -1 1 369.519 4.627 50 5 FJBAMM O=C1[N-]C(=S)SC1=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000001022864 210302629 /nfs/dbraw/zinc/30/26/29/210302629.db2.gz XPYLJNKCDAURNH-WUXMJOGZSA-N -1 1 366.807 4.837 50 5 FJBAMM Cc1cc(C(=O)[N-]c2cc([N+](=O)[O-])cc3oc(-c4ccccc4)cc32)on1 ZINC000005006865 570574454 /nfs/dbraw/zinc/57/44/54/570574454.db2.gz MJRDDTFLTZDFLQ-UHFFFAOYSA-N -1 1 363.329 4.557 50 5 FJBAMM O=[N+]([O-])c1ccc2nc(-c3ccc(O)cc3[O-])cc(-c3ccccc3)c2c1 ZINC000015454011 570686378 /nfs/dbraw/zinc/68/63/78/570686378.db2.gz RXXDSNFEKWBKPR-UHFFFAOYSA-N -1 1 358.353 4.888 50 5 FJBAMM O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1sc2cc(F)ccc2c1Cl ZINC000000672991 210260769 /nfs/dbraw/zinc/26/07/69/210260769.db2.gz BJGRHJRIHCVMPB-UHFFFAOYSA-N -1 1 368.748 4.993 50 5 FJBAMM O=C1[N-]C(=S)SC1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000001231402 210338370 /nfs/dbraw/zinc/33/83/70/210338370.db2.gz ODGRFEPUNYDDDJ-WUXMJOGZSA-N -1 1 366.807 4.837 50 5 FJBAMM Cc1c2oc3c(nc4n[nH]cc4c3-c3ccc([O-])c(Cl)c3)c2ccc1O ZINC000218205700 568221836 /nfs/dbraw/zinc/22/18/36/568221836.db2.gz JTGNPKOYIOECBL-UHFFFAOYSA-N -1 1 365.776 4.897 50 5 FJBAMM O=C1[N-]C(=S)SC1=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1 ZINC000001180570 210330376 /nfs/dbraw/zinc/33/03/76/210330376.db2.gz IWDJRWLCTMCPEA-OQLLNIDSSA-N -1 1 372.427 4.503 50 5 FJBAMM O=C1[N-]C(=S)SC1=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000001213775 571166412 /nfs/dbraw/zinc/16/64/12/571166412.db2.gz GTWYSYXPOWAOTL-OQLLNIDSSA-N -1 1 372.427 4.503 50 5 FJBAMM CC[C@@H](C)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000005652869 570684285 /nfs/dbraw/zinc/68/42/85/570684285.db2.gz GJQHQYSMOLQIPI-LLVKDONJSA-N -1 1 368.842 4.563 50 5 FJBAMM O=C1[N-]C(=S)SC1=Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000015746028 571113892 /nfs/dbraw/zinc/11/38/92/571113892.db2.gz QIGUVAZGQCUUHD-SDQBBNPISA-N -1 1 366.807 4.837 50 5 FJBAMM O=C1[N-]C(=S)SC1=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000033295065 571230862 /nfs/dbraw/zinc/23/08/62/571230862.db2.gz XPYLJNKCDAURNH-SDQBBNPISA-N -1 1 366.807 4.837 50 5 FJBAMM CC[C@H](C)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000005652872 570684154 /nfs/dbraw/zinc/68/41/54/570684154.db2.gz GJQHQYSMOLQIPI-NSHDSACASA-N -1 1 368.842 4.563 50 5 FJBAMM O=[N+]([O-])c1ccc2nc(-c3cc(O)ccc3[O-])cc(-c3ccccc3)c2c1 ZINC000015454015 571050348 /nfs/dbraw/zinc/05/03/48/571050348.db2.gz QSPWMPISPBYYTG-UHFFFAOYSA-N -1 1 358.353 4.888 50 5 FJBAMM O=[N+]([O-])c1cccc(C2=Nc3ccccc3N=C(c3ccccc3[O-])C2)c1 ZINC000001134732 571147449 /nfs/dbraw/zinc/14/74/49/571147449.db2.gz VFMCEPLKOYSGTH-UHFFFAOYSA-N -1 1 357.369 4.946 50 5 FJBAMM O=C([N-]c1ccccc1SCC(F)(F)F)c1ccc([N+](=O)[O-])s1 ZINC000012906180 571322865 /nfs/dbraw/zinc/32/28/65/571322865.db2.gz XXWYMACUBITXBQ-UHFFFAOYSA-N -1 1 362.354 4.563 50 5 FJBAMM O=C1[N-]C(=S)SC1=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000000973694 219348749 /nfs/dbraw/zinc/34/87/49/219348749.db2.gz YCQNONXHICAOQA-WUXMJOGZSA-N -1 1 366.807 4.837 50 5 FJBAMM O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1sc2ccccc2c1Cl ZINC000001180464 219385866 /nfs/dbraw/zinc/38/58/66/219385866.db2.gz SQTWOQUOFUAPIJ-UHFFFAOYSA-N -1 1 350.758 4.854 50 5 FJBAMM CC(C)c1ccc(S(=O)(=O)[N-]c2cccc3c2cccc3[N+](=O)[O-])cc1 ZINC000004980349 219633470 /nfs/dbraw/zinc/63/34/70/219633470.db2.gz RKCKHGQYTUAAMK-UHFFFAOYSA-N -1 1 370.430 4.672 50 5 FJBAMM O=C1[N-]C(=S)SC1=Cc1ccc(OCc2ccccc2[N+](=O)[O-])cc1 ZINC000016193108 220180063 /nfs/dbraw/zinc/18/00/63/220180063.db2.gz GBPNNUCJQWQWOT-DHDCSXOGSA-N -1 1 372.427 4.503 50 5 FJBAMM O=C1[N-]C(=S)SC1=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000000978891 571141001 /nfs/dbraw/zinc/14/10/01/571141001.db2.gz SIGWPJUKXAQMSQ-OQLLNIDSSA-N -1 1 372.427 4.503 50 5 FJBAMM O=[N+]([O-])c1ccc([O-])c(-c2nc(-c3ccc(O)cc3)c(-c3ccccc3)[nH]2)c1 ZINC000000999182 571142144 /nfs/dbraw/zinc/14/21/44/571142144.db2.gz XJTFMQXMJFNRKX-UHFFFAOYSA-N -1 1 373.368 4.730 50 5 FJBAMM CC(C)c1nc2sc3c(ncn4c(=S)[n-]nc34)c2c2c1CCCC2 ZINC000001288543 571046769 /nfs/dbraw/zinc/04/67/69/571046769.db2.gz RWULNRAPILNTMC-UHFFFAOYSA-N -1 1 355.492 4.552 50 5 FJBAMM COc1cc(-c2cc(=O)c3ccc4ccccc4c3o2)cc(Cl)c1[O-] ZINC000041181956 571108123 /nfs/dbraw/zinc/10/81/23/571108123.db2.gz MPMNBOUGIFSSMC-UHFFFAOYSA-N -1 1 352.773 4.981 50 5 FJBAMM O=[N+]([O-])c1ccc(C2=Nc3ccccc3N=C(c3ccccc3[O-])C2)cc1 ZINC000001304001 219393846 /nfs/dbraw/zinc/39/38/46/219393846.db2.gz YYHIKWOVEHBVJZ-UHFFFAOYSA-N -1 1 357.369 4.946 50 5 FJBAMM O=C1[N-]C(=S)SC1=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1 ZINC000013943506 571200324 /nfs/dbraw/zinc/20/03/24/571200324.db2.gz IWDJRWLCTMCPEA-DHDCSXOGSA-N -1 1 372.427 4.503 50 5 FJBAMM O=C1[N-]C(=S)SC1=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000001107847 219370674 /nfs/dbraw/zinc/37/06/74/219370674.db2.gz ZUWLHIQRPDLWRV-OQLLNIDSSA-N -1 1 372.427 4.503 50 5 FJBAMM Cn1ncc2c1nc1c3ccc(O)cc3oc1c2-c1ccc([O-])c(Cl)c1 ZINC000252489021 571319641 /nfs/dbraw/zinc/31/96/41/571319641.db2.gz JDUBWSVNUBOOIN-UHFFFAOYSA-N -1 1 365.776 4.599 50 5 FJBAMM