smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(N=C(C)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000017054984 182072531 /nfs/dbraw/zinc/07/25/31/182072531.db2.gz UFQXEKOMYZJTOO-XMHGGMMESA-N -1 3 319.408 4.358 10 10 DICEHM CC(=Nc1cc(C)cc(C)c1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000017054999 182072690 /nfs/dbraw/zinc/07/26/90/182072690.db2.gz SRWVYXYUEAJYLP-XDJHFCHBSA-N -1 3 319.408 4.412 10 10 DICEHM CCc1ccccc1N=C(C)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000017054993 182072695 /nfs/dbraw/zinc/07/26/95/182072695.db2.gz QLUXRSDZDOXYOC-XMHGGMMESA-N -1 3 319.408 4.358 10 10 DICEHM CC(=Nc1ccc(C)cc1)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000017056464 182073369 /nfs/dbraw/zinc/07/33/69/182073369.db2.gz KPKAXIBZQHJVRA-QGOAFFKASA-N -1 3 323.371 4.243 10 10 DICEHM CC[C@@H](Nc1cccnc1)c1cc(Br)ccc1[O-] ZINC000019884375 182160729 /nfs/dbraw/zinc/16/07/29/182160729.db2.gz VTBOMOZRWYMYOH-CYBMUJFWSA-N -1 3 307.191 4.113 10 10 DICEHM C[C@H](N[C@H](c1ccccc1)c1cccnc1)c1cc(F)ccc1[O-] ZINC000185336223 337204228 /nfs/dbraw/zinc/20/42/28/337204228.db2.gz YFFTXFSQXXDGMB-VBKZILBWSA-N -1 3 322.383 4.367 10 10 DICEHM CCOc1cccc(CN(Cc2cccc(F)c2[O-])C2CC2)c1 ZINC000055133738 563472113 /nfs/dbraw/zinc/47/21/13/563472113.db2.gz VVXRVOWYTUZNER-UHFFFAOYSA-N -1 3 315.388 4.095 10 10 DICEHM O=[N+]([O-])c1cc([O-])c2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2 ZINC000014551261 181959063 /nfs/dbraw/zinc/95/90/63/181959063.db2.gz GZHCMTHTROCSLL-GRDNDAEWSA-N -1 3 308.337 4.127 10 10 DICEHM CC[C@H](Nc1cccc(O)c1)c1cc(Br)ccc1[O-] ZINC000020193691 182195891 /nfs/dbraw/zinc/19/58/91/182195891.db2.gz CZIZKEMDIKJBCZ-AWEZNQCLSA-N -1 3 322.202 4.424 10 10 DICEHM C[C@H](N[C@H](c1ccccc1)c1cccnc1)c1ccc(F)cc1[O-] ZINC000185335577 337204268 /nfs/dbraw/zinc/20/42/68/337204268.db2.gz MITFQKGTIMFOFR-VBKZILBWSA-N -1 3 322.383 4.367 10 10 DICEHM Cc1cccc([C@H]2Nc3c([O-])cc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)c1 ZINC000014479925 181955364 /nfs/dbraw/zinc/95/53/64/181955364.db2.gz DZDYKJFVUDTXTI-RLFYNMQTSA-N -1 3 322.364 4.435 10 10 DICEHM CC[C@@H](Nc1cccc(O)c1)c1cc(Br)ccc1[O-] ZINC000020193687 182196317 /nfs/dbraw/zinc/19/63/17/182196317.db2.gz CZIZKEMDIKJBCZ-CQSZACIVSA-N -1 3 322.202 4.424 10 10 DICEHM CCc1ccc([O-])c([C@H]2CC(c3ccc(Cl)cc3)=NN2)c1 ZINC000020390275 182213688 /nfs/dbraw/zinc/21/36/88/182213688.db2.gz DFCDGUKPCOSEAS-MRXNPFEDSA-N -1 3 300.789 4.047 10 10 DICEHM Cc1ccc([C@H](C)NCc2ncc(-c3ccccc3)cn2)c([O-])c1 ZINC000186048737 337253123 /nfs/dbraw/zinc/25/31/23/337253123.db2.gz VNGNYCYELITIKW-HNNXBMFYSA-N -1 3 319.408 4.008 10 10 DICEHM [O-]c1ccc(Cl)cc1CNc1ccccc1Br ZINC000019922774 182164529 /nfs/dbraw/zinc/16/45/29/182164529.db2.gz LWLNDZMXKUVTAY-UHFFFAOYSA-N -1 3 312.594 4.420 10 10 DICEHM CC[C@@H](NCc1ncc(-c2ccccc2)cn1)c1ccccc1[O-] ZINC000186412653 337255992 /nfs/dbraw/zinc/25/59/92/337255992.db2.gz DMLLLLQCMWSWCW-GOSISDBHSA-N -1 3 319.408 4.090 10 10 DICEHM C[C@@H](N[C@@H](c1ccccc1)c1cccnc1)c1ccc(F)cc1[O-] ZINC000185335562 337204207 /nfs/dbraw/zinc/20/42/07/337204207.db2.gz MITFQKGTIMFOFR-VLIAUNLRSA-N -1 3 322.383 4.367 10 10 DICEHM Cc1ccc([C@@H](C)N[C@@H](c2nc(C3CC3)no2)C(C)C)c([O-])c1 ZINC000186037920 333216784 /nfs/dbraw/zinc/21/67/84/333216784.db2.gz DFVNTCHWOKHONS-MLGOLLRUSA-N -1 3 315.417 4.009 10 10 DICEHM CC(=O)c1cc(Cl)cc(CN[C@@H](C)c2ccc(C)o2)c1[O-] ZINC000182574265 518278836 /nfs/dbraw/zinc/27/88/36/518278836.db2.gz LDYLDZNCOMQZSP-JTQLQIEISA-N -1 3 307.777 4.000 10 10 DICEHM [O-]c1c2cccnc2sc1-c1nc2cc(Cl)ccc2[nH]1 ZINC000006585770 181357840 /nfs/dbraw/zinc/35/78/40/181357840.db2.gz ATVKFUZUHFIBAQ-UHFFFAOYSA-N -1 3 301.758 4.199 10 10 DICEHM CC(=Nc1ccc(C)c(C)c1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000017055002 182072656 /nfs/dbraw/zinc/07/26/56/182072656.db2.gz BGRGUFVPQLLPHA-XDJHFCHBSA-N -1 3 319.408 4.412 10 10 DICEHM CCc1ccc([O-])c([C@@H]2CC(c3ccc(Cl)cc3)=NN2)c1 ZINC000020390270 182213622 /nfs/dbraw/zinc/21/36/22/182213622.db2.gz DFCDGUKPCOSEAS-INIZCTEOSA-N -1 3 300.789 4.047 10 10 DICEHM CC[C@H](N[C@@H](c1nc(C2CC2)no1)C(C)C)c1ccccc1[O-] ZINC000156576793 522710595 /nfs/dbraw/zinc/71/05/95/522710595.db2.gz PRZHLYOWDOUNMT-GOEBONIOSA-N -1 3 315.417 4.091 10 10 DICEHM CC[C@H](N[C@H](c1nc(C2CC2)no1)C(C)C)c1ccccc1[O-] ZINC000156577040 522750727 /nfs/dbraw/zinc/75/07/27/522750727.db2.gz PRZHLYOWDOUNMT-HOCLYGCPSA-N -1 3 315.417 4.091 10 10 DICEHM Cc1ccc([C@@H](C)NCc2ncc(-c3ccccc3)cn2)c([O-])c1 ZINC000186048718 337253051 /nfs/dbraw/zinc/25/30/51/337253051.db2.gz VNGNYCYELITIKW-OAHLLOKOSA-N -1 3 319.408 4.008 10 10 DICEHM CC(=Nc1ccc(C)cc1C)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000017054996 182072583 /nfs/dbraw/zinc/07/25/83/182072583.db2.gz BVQJWECVCGLZRW-XDJHFCHBSA-N -1 3 319.408 4.412 10 10 DICEHM Cc1ccc([C@H](C)N[C@@H](c2nc(C3CC3)no2)C(C)C)c([O-])c1 ZINC000186037939 333216772 /nfs/dbraw/zinc/21/67/72/333216772.db2.gz DFVNTCHWOKHONS-BLLLJJGKSA-N -1 3 315.417 4.009 10 10 DICEHM C[C@@H](N[C@@H](c1ccccc1)c1cccnc1)c1cc(F)ccc1[O-] ZINC000185336211 337204163 /nfs/dbraw/zinc/20/41/63/337204163.db2.gz YFFTXFSQXXDGMB-VLIAUNLRSA-N -1 3 322.383 4.367 10 10 DICEHM C[C@@H](N[C@H](c1ccccc1)c1cccnc1)c1ccc(F)cc1[O-] ZINC000185335596 337204238 /nfs/dbraw/zinc/20/42/38/337204238.db2.gz MITFQKGTIMFOFR-JLTOFOAXSA-N -1 3 322.383 4.367 10 10 DICEHM Cc1ccc([C@@H](C)N[C@H](c2nc(C3CC3)no2)C(C)C)c([O-])c1 ZINC000186037962 333216778 /nfs/dbraw/zinc/21/67/78/333216778.db2.gz DFVNTCHWOKHONS-WBMJQRKESA-N -1 3 315.417 4.009 10 10 DICEHM CC(=O)c1cc(Cl)cc(CN[C@H](C)c2ccc(C)o2)c1[O-] ZINC000182574243 518278482 /nfs/dbraw/zinc/27/84/82/518278482.db2.gz LDYLDZNCOMQZSP-SNVBAGLBSA-N -1 3 307.777 4.000 10 10 DICEHM C[C@H](N[C@@H](c1ccccc1)c1cccnc1)c1ccc(F)cc1[O-] ZINC000185335546 337204201 /nfs/dbraw/zinc/20/42/01/337204201.db2.gz MITFQKGTIMFOFR-XOBRGWDASA-N -1 3 322.383 4.367 10 10 DICEHM Cc1csc(C2CCN(Cc3cccc(Cl)c3[O-])CC2)n1 ZINC000179962122 337172872 /nfs/dbraw/zinc/17/28/72/337172872.db2.gz QDJXHHIVXADAGS-UHFFFAOYSA-N -1 3 322.861 4.190 10 10 DICEHM C[C@@H](N[C@H](c1ccccc1)c1cccnc1)c1cc(F)ccc1[O-] ZINC000185336246 337204293 /nfs/dbraw/zinc/20/42/93/337204293.db2.gz YFFTXFSQXXDGMB-JLTOFOAXSA-N -1 3 322.383 4.367 10 10 DICEHM CC[C@H](NCc1ncc(-c2ccccc2)cn1)c1ccccc1[O-] ZINC000186412637 337256007 /nfs/dbraw/zinc/25/60/07/337256007.db2.gz DMLLLLQCMWSWCW-SFHVURJKSA-N -1 3 319.408 4.090 10 10 DICEHM C[C@H](N[C@@H](c1ccccc1)c1cccnc1)c1cc(F)ccc1[O-] ZINC000185336194 337204225 /nfs/dbraw/zinc/20/42/25/337204225.db2.gz YFFTXFSQXXDGMB-XOBRGWDASA-N -1 3 322.383 4.367 10 10 DICEHM CC[C@H](Nc1cccnc1)c1cc(Br)ccc1[O-] ZINC000019884376 182161051 /nfs/dbraw/zinc/16/10/51/182161051.db2.gz VTBOMOZRWYMYOH-ZDUSSCGKSA-N -1 3 307.191 4.113 10 10 DICEHM CC[C@@H](N[C@H](c1nc(C2CC2)no1)C(C)C)c1ccccc1[O-] ZINC000156577167 522946299 /nfs/dbraw/zinc/94/62/99/522946299.db2.gz PRZHLYOWDOUNMT-ZBFHGGJFSA-N -1 3 315.417 4.091 10 10 DICEHM CC[C@@H](N[C@@H](c1nc(C2CC2)no1)C(C)C)c1ccccc1[O-] ZINC000156576935 522922152 /nfs/dbraw/zinc/92/21/52/522922152.db2.gz PRZHLYOWDOUNMT-GDBMZVCRSA-N -1 3 315.417 4.091 10 10 DICEHM