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([O-])[C@@H]1C[C@H]1C(=O)NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000739549070 978644889 /nfs/dbraw/zinc/64/48/89/978644889.db2.gz RTXNLRJGJIIUSO-NXEZZACHSA-N 0 2 305.721 2.052 20 50 DEGDLN C[C@@H](CC(=O)NNc1ccc(C(=O)[O-])c(Cl)c1)n1cc[nH+]c1 ZINC001592253480 977486836 /nfs/dbraw/zinc/48/68/36/977486836.db2.gz YEZQOYHNKODVOQ-VIFPVBQESA-N 0 2 322.752 2.329 20 50 DEGDLN O=C([O-])NCCCC(=O)NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000739957633 978660790 /nfs/dbraw/zinc/66/07/90/978660790.db2.gz YHJYQXDEXNPXFB-UHFFFAOYSA-N 0 2 322.752 2.379 20 50 DEGDLN O=C([O-])[C@@H](C(=O)NNc1cc[nH+]c2cc(Cl)ccc12)C1CC1 ZINC001594835380 954022494 /nfs/dbraw/zinc/02/24/94/954022494.db2.gz GVWBBVITTFNVFI-CYBMUJFWSA-N 0 2 319.748 2.442 20 50 DEGDLN O=C([O-])[C@H](C(=O)NNc1cc[nH+]c2cc(Cl)ccc12)C1CC1 ZINC001594835381 954023188 /nfs/dbraw/zinc/02/31/88/954023188.db2.gz GVWBBVITTFNVFI-ZDUSSCGKSA-N 0 2 319.748 2.442 20 50 DEGDLN CCC[C@H](C)CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825232259 608579407 /nfs/dbraw/zinc/57/94/07/608579407.db2.gz FPNYZCNRGTZDHP-QMMMGPOBSA-N 0 2 323.788 2.185 20 50 DEGDLN CCC(CC)CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825107999 608579415 /nfs/dbraw/zinc/57/94/15/608579415.db2.gz TVDDOUVITXTCTH-UHFFFAOYSA-N 0 2 323.788 2.185 20 50 DEGDLN CCCC(C)=CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825231811 947125440 /nfs/dbraw/zinc/12/54/40/947125440.db2.gz AGJSGPBMBMBGFU-VMPITWQZSA-N 0 2 321.772 2.105 20 50 DEGDLN CC[C@@H](C)[C@@H](C)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825049724 609165910 /nfs/dbraw/zinc/16/59/10/609165910.db2.gz DMQYWGZOPPQEOH-HTQZYQBOSA-N 0 2 323.788 2.040 20 50 DEGDLN CCC[C@@H](C)CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825232256 608579423 /nfs/dbraw/zinc/57/94/23/608579423.db2.gz FPNYZCNRGTZDHP-MRVPVSSYSA-N 0 2 323.788 2.185 20 50 DEGDLN CCC(=CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)CC ZINC000825028025 608575595 /nfs/dbraw/zinc/57/55/95/608575595.db2.gz CSWKUSXTYJTOJJ-UHFFFAOYSA-N 0 2 321.772 2.105 20 50 DEGDLN O=C([O-])[C@H]1C[C@H]1C(=O)NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000739549083 978644828 /nfs/dbraw/zinc/64/48/28/978644828.db2.gz RTXNLRJGJIIUSO-ZJUUUORDSA-N 0 2 305.721 2.052 20 50 DEGDLN CC[C@H](C)[C@@H](C)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825049726 609165700 /nfs/dbraw/zinc/16/57/00/609165700.db2.gz DMQYWGZOPPQEOH-JGVFFNPUSA-N 0 2 323.788 2.040 20 50 DEGDLN C[C@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)C(C)(C)C ZINC000824039977 946564255 /nfs/dbraw/zinc/56/42/55/946564255.db2.gz KBTSSDDGHUBLRP-SSDOTTSWSA-N 0 2 323.788 2.040 20 50 DEGDLN CC[C@H](NC(=O)[O-])C(=O)NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000827524373 605153967 /nfs/dbraw/zinc/15/39/67/605153967.db2.gz ITRZXEIIVVEKDD-JTQLQIEISA-N 0 2 322.752 2.378 20 50 DEGDLN Cc1cc(NNC(=O)c2ccc(NC(=O)[O-])c(C)c2)nc(C)[nH+]1 ZINC000830123269 605312755 /nfs/dbraw/zinc/31/27/55/605312755.db2.gz SOPFGCHLUDWHQW-UHFFFAOYSA-N 0 2 315.333 2.249 20 50 DEGDLN C[C@@H](CC(=O)NNc1cc[nH+]c2cc(Cl)ccc12)NC(=O)[O-] ZINC000824679582 603438944 /nfs/dbraw/zinc/43/89/44/603438944.db2.gz LEYMLAPGKYPUMR-QMMMGPOBSA-N 0 2 322.752 2.378 20 50 DEGDLN Cc1cc(C)c(NC(=O)NN=c2[nH]cccc2C(=O)[O-])c(C)[nH+]1 ZINC001605152925 972840293 /nfs/dbraw/zinc/84/02/93/972840293.db2.gz JQPXWYMBNVGPAF-UHFFFAOYSA-N 0 2 315.333 2.249 20 50 DEGDLN Cc1ccc(C(=O)NNc2cc[nH+]cc2Cl)cc1NC(=O)[O-] ZINC000830225419 603805075 /nfs/dbraw/zinc/80/50/75/603805075.db2.gz NMPUFNSHADHFDK-UHFFFAOYSA-N 0 2 320.736 2.312 20 50 DEGDLN Cc1cc(C(=O)NNc2cc[nH+]cc2Cl)ccc1NC(=O)[O-] ZINC000829962206 605326189 /nfs/dbraw/zinc/32/61/89/605326189.db2.gz WPXNNHVZUZPCSS-UHFFFAOYSA-N 0 2 320.736 2.312 20 50 DEGDLN Cc1cc[nH+]c(NNC(=O)Cn2cc(C(=O)[O-])c3ccccc32)c1 ZINC000832984526 601799444 /nfs/dbraw/zinc/79/94/44/601799444.db2.gz VKKHPNLSALQVSY-UHFFFAOYSA-N 0 2 324.340 2.186 20 50 DEGDLN C[C@H](CC(=O)NNc1ccc(C(=O)[O-])c(Cl)c1)n1cc[nH+]c1 ZINC001592253478 977486823 /nfs/dbraw/zinc/48/68/23/977486823.db2.gz YEZQOYHNKODVOQ-SECBINFHSA-N 0 2 322.752 2.329 20 50 DEGDLN O=C([O-])C1(C(=O)NNc2cc[nH+]cc2Cl)CCCCCC1 ZINC001594866821 954317717 /nfs/dbraw/zinc/31/77/17/954317717.db2.gz DOQRKTOHCALMAT-UHFFFAOYSA-N 0 2 311.769 2.025 20 50 DEGDLN O=C([O-])Nc1ccc(C(=O)NNc2cc[nH+]cc2Cl)cc1 ZINC000832839248 603805883 /nfs/dbraw/zinc/80/58/83/603805883.db2.gz TVCJIUKLDMOOSG-UHFFFAOYSA-N 0 2 306.709 2.004 20 50 DEGDLN CCC(C)(C)CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825039863 608578093 /nfs/dbraw/zinc/57/80/93/608578093.db2.gz XMYXHONXZLWAHP-UHFFFAOYSA-N 0 2 323.788 2.185 20 50 DEGDLN O=C([O-])[C@H]1C[C@@H]1C(=O)NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000739549072 978644895 /nfs/dbraw/zinc/64/48/95/978644895.db2.gz RTXNLRJGJIIUSO-UWVGGRQHSA-N 0 2 305.721 2.052 20 50 DEGDLN CC[C@H](C)[C@H](C)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825049729 609165745 /nfs/dbraw/zinc/16/57/45/609165745.db2.gz DMQYWGZOPPQEOH-YUMQZZPRSA-N 0 2 323.788 2.040 20 50 DEGDLN C[C@@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)C(C)(C)C ZINC000824039978 946563752 /nfs/dbraw/zinc/56/37/52/946563752.db2.gz KBTSSDDGHUBLRP-ZETCQYMHSA-N 0 2 323.788 2.040 20 50 DEGDLN CCC(C)=C(C)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825051403 609258078 /nfs/dbraw/zinc/25/80/78/609258078.db2.gz OSXCDFOTHLLTQI-BQYQJAHWSA-N 0 2 321.772 2.105 20 50 DEGDLN O=C([O-])Nc1cc(C(=O)NNc2cc[nH+]cc2Cl)ccc1F ZINC000832820624 603805670 /nfs/dbraw/zinc/80/56/70/603805670.db2.gz IRGKDDADGNLLSH-UHFFFAOYSA-N 0 2 324.699 2.143 20 50 DEGDLN CCC(C)=C(C)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825051404 609257968 /nfs/dbraw/zinc/25/79/68/609257968.db2.gz OSXCDFOTHLLTQI-FPLPWBNLSA-N 0 2 321.772 2.105 20 50 DEGDLN Cc1cc(NNC(=O)c2ccc(C)c(NC(=O)[O-])c2)nc(C)[nH+]1 ZINC000830122449 603639265 /nfs/dbraw/zinc/63/92/65/603639265.db2.gz MJOFCLZGBOCBAE-UHFFFAOYSA-N 0 2 315.333 2.249 20 50 DEGDLN CCCC(C)=CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825231812 947126639 /nfs/dbraw/zinc/12/66/39/947126639.db2.gz AGJSGPBMBMBGFU-YVMONPNESA-N 0 2 321.772 2.105 20 50 DEGDLN Cn1nccc1[C@@H]([NH2+]CCO[Si](C)(C)C(C)(C)C)C(=O)[O-] ZINC001594595946 956088664 /nfs/dbraw/zinc/08/86/64/956088664.db2.gz VNLKZSPHGRBWQW-GFCCVEGCSA-N 0 2 313.474 2.157 20 50 DEGDLN O=C([O-])[C@@H]1CC[C@H]1C(=O)NNc1cc[nH+]c2cc(Cl)ccc12 ZINC001574769147 957747767 /nfs/dbraw/zinc/74/77/67/957747767.db2.gz FRNUWJHBENQGKY-NXEZZACHSA-N 0 2 319.748 2.442 20 50 DEGDLN Cc1cc[nH+]c(NNC(=O)c2ccc(F)c(NC(=O)[O-])c2)c1 ZINC000830611957 603481153 /nfs/dbraw/zinc/48/11/53/603481153.db2.gz RGOMVFMMTFLIPE-UHFFFAOYSA-N 0 2 304.281 2.376 20 50 DEGDLN CC[C@@H](C)[C@H](C)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825049727 609166020 /nfs/dbraw/zinc/16/60/20/609166020.db2.gz DMQYWGZOPPQEOH-SFYZADRCSA-N 0 2 323.788 2.040 20 50 DEGDLN Cn1nccc1[C@H]([NH2+]CCO[Si](C)(C)C(C)(C)C)C(=O)[O-] ZINC001594596039 956088514 /nfs/dbraw/zinc/08/85/14/956088514.db2.gz VNLKZSPHGRBWQW-LBPRGKRZSA-N 0 2 313.474 2.157 20 50 DEGDLN O=C([O-])[C@@H]1C[C@@H]1C(=O)NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000739549077 978645002 /nfs/dbraw/zinc/64/50/02/978645002.db2.gz RTXNLRJGJIIUSO-VHSXEESVSA-N 0 2 305.721 2.052 20 50 DEGDLN CC(C)(C)CCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824087396 608573011 /nfs/dbraw/zinc/57/30/11/608573011.db2.gz UXEPPCBTHAEECQ-UHFFFAOYSA-N 0 2 323.788 2.185 20 50 DEGDLN C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)NNc1cc[nH+]c2cc(Cl)ccc12 ZINC001594227429 959436044 /nfs/dbraw/zinc/43/60/44/959436044.db2.gz JTHDOLMKTVBQDT-GLEZIHRCSA-N 0 2 319.748 2.442 20 50 DEGDLN C[C@H](CC(=O)NNc1cc[nH+]c2cc(Cl)ccc12)NC(=O)[O-] ZINC000824679581 603438798 /nfs/dbraw/zinc/43/87/98/603438798.db2.gz LEYMLAPGKYPUMR-MRVPVSSYSA-N 0 2 322.752 2.378 20 50 DEGDLN O=C([O-])Nc1cccc(C(=O)NNc2cc[nH+]cc2Cl)c1 ZINC000833287857 601818448 /nfs/dbraw/zinc/81/84/48/601818448.db2.gz BUGOKFGTOHOLRL-UHFFFAOYSA-N 0 2 306.709 2.004 20 50 DEGDLN CCCCCCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825267099 608572064 /nfs/dbraw/zinc/57/20/64/608572064.db2.gz IOPRTDJQCDWJLY-UHFFFAOYSA-N 0 2 323.788 2.329 20 50 DEGDLN