smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(=O)[N-]c2n[nH]c(-c3ccc(C)cc3)n2)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC001457520076 1066850373 /nfs/dbraw/zinc/85/03/73/1066850373.db2.gz ODYBVQUXEPEXCZ-UHFFFAOYSA-N -1 1 459.462 4.528 20 5 JJBDMM CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@H](c1ccccc1C(F)(F)F)C(F)(F)F ZINC001463505210 1068422000 /nfs/dbraw/zinc/42/20/00/1068422000.db2.gz NZLVLKIXSSDCKU-OAHLLOKOSA-N -1 1 456.364 4.758 20 5 JJBDMM Cc1cccc([N-]S(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(C)cc3C)ccc2C)c1 ZINC001463673322 1068489815 /nfs/dbraw/zinc/48/98/15/1068489815.db2.gz IZWAACMRHKCPQK-UHFFFAOYSA-N -1 1 453.520 4.882 20 5 JJBDMM Cc1cccc([N-]S(=O)(=O)c2cc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)ccc2C)c1 ZINC001463676312 1068490497 /nfs/dbraw/zinc/49/04/97/1068490497.db2.gz SKVYYBGMQVUSDJ-UKTHLTGXSA-N -1 1 451.504 4.664 20 5 JJBDMM COCC[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1 ZINC001463690622 1068495493 /nfs/dbraw/zinc/49/54/93/1068495493.db2.gz GCKOOBCQWMTLNT-CQSZACIVSA-N -1 1 453.731 4.611 20 5 JJBDMM COc1cc(C(=O)[N-]c2cc(F)c(F)c(F)c2F)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC001438629404 1065738238 /nfs/dbraw/zinc/73/82/38/1065738238.db2.gz IVBLGQKMDGPORW-UHFFFAOYSA-N -1 1 450.344 4.991 20 5 JJBDMM Cc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(C)c(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)c1 ZINC001440384093 1065935529 /nfs/dbraw/zinc/93/55/29/1065935529.db2.gz IVEHBAMJTGURAH-UHFFFAOYSA-N -1 1 459.911 4.918 20 5 JJBDMM Cc1c(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cccc1[N+](=O)[O-] ZINC001440566690 1065950845 /nfs/dbraw/zinc/95/08/45/1065950845.db2.gz URMQFIHHFZZKIY-UHFFFAOYSA-N -1 1 459.911 4.539 20 5 JJBDMM O=C(N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1cccc([N+](=O)[O-])c1[O-] ZINC001440954824 1065996868 /nfs/dbraw/zinc/99/68/68/1065996868.db2.gz MDIQASYIQRIMHC-GOSISDBHSA-N -1 1 456.380 4.715 20 5 JJBDMM CCC[C@@H]1CCCC[C@H]1NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC001443291717 1066290548 /nfs/dbraw/zinc/29/05/48/1066290548.db2.gz BWSKQTOTJYRPHM-DYESRHJHSA-N -1 1 459.568 4.793 20 5 JJBDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@H]3[C@H](c4ccccc4)C3(C)C)cc2)cc1[N+](=O)[O-] ZINC001453877103 1067333529 /nfs/dbraw/zinc/33/35/29/1067333529.db2.gz GXXMZNZJPLIPJD-GOTSBHOMSA-N -1 1 479.558 4.626 20 5 JJBDMM CC(C)(C)[C@H]1CCC[C@H]([N-]S(=O)(=O)c2cc(Br)c(F)cc2[N+](=O)[O-])CC1 ZINC001463547528 1068437377 /nfs/dbraw/zinc/43/73/77/1068437377.db2.gz QXTJRDHAQYDASU-RYUDHWBXSA-N -1 1 451.358 4.770 20 5 JJBDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3cscc3Cl)cc2)cc1[N+](=O)[O-] ZINC001463581199 1068454623 /nfs/dbraw/zinc/45/46/23/1068454623.db2.gz JGGQFDAENNPMDV-UHFFFAOYSA-N -1 1 451.913 4.671 20 5 JJBDMM O=[N+]([O-])c1cc(F)c(Cl)cc1S(=O)(=O)[N-][C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)C1 ZINC001463606304 1068463329 /nfs/dbraw/zinc/46/33/29/1068463329.db2.gz BOGXVZYHDFOSLI-UMSPYCQHSA-N -1 1 452.813 4.631 20 5 JJBDMM O=C([N-]c1nnc([C@H]2CCCc3ccccc32)s1)c1ccc(Br)cc1[N+](=O)[O-] ZINC001435881408 1065042023 /nfs/dbraw/zinc/04/20/23/1065042023.db2.gz UMLGQXBIQNSSNB-AWEZNQCLSA-N -1 1 459.325 4.929 20 5 JJBDMM Cc1cccc(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c1Cl ZINC001440412381 1065938868 /nfs/dbraw/zinc/93/88/68/1065938868.db2.gz LUOWTGMYESLYKR-UHFFFAOYSA-N -1 1 459.911 4.918 20 5 JJBDMM O=C(CCc1ccc([N+](=O)[O-])cc1Cl)Nc1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC001441346093 1066031564 /nfs/dbraw/zinc/03/15/64/1066031564.db2.gz GZZONYHBGDOQDG-UHFFFAOYSA-N -1 1 459.911 4.620 20 5 JJBDMM CCC[C@H]1CCCC[C@@H]1NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC001443291742 1066290684 /nfs/dbraw/zinc/29/06/84/1066290684.db2.gz BWSKQTOTJYRPHM-UWJYYQICSA-N -1 1 459.568 4.793 20 5 JJBDMM Cc1ccccc1Oc1ccccc1C[N-]S(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F ZINC001463052577 1068266846 /nfs/dbraw/zinc/26/68/46/1068266846.db2.gz DJMUGOXAMJDYRV-UHFFFAOYSA-N -1 1 450.875 4.967 20 5 JJBDMM Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1Cl ZINC001463577878 1068453160 /nfs/dbraw/zinc/45/31/60/1068453160.db2.gz MIGPEZDWLMIAQY-UHFFFAOYSA-N -1 1 459.911 4.918 20 5 JJBDMM Cc1cccc([N-]S(=O)(=O)c2cc(NC(=O)c3cc(F)cc(C)c3[N+](=O)[O-])ccc2C)c1 ZINC001440577476 1065951981 /nfs/dbraw/zinc/95/19/81/1065951981.db2.gz LWSSXIRSRPJOJA-UHFFFAOYSA-N -1 1 457.483 4.712 20 5 JJBDMM O=C(NCc1ccc(Cl)cc1Oc1ccc(F)c(Cl)c1)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC001455257743 1066376572 /nfs/dbraw/zinc/37/65/72/1066376572.db2.gz MIKHCFCOTOUXSB-UHFFFAOYSA-N -1 1 452.225 4.864 20 5 JJBDMM O=C([N-]c1nnc(/C=C/c2ccco2)s1)c1cc(Br)cc([N+](=O)[O-])c1Cl ZINC001457956715 1066948362 /nfs/dbraw/zinc/94/83/62/1066948362.db2.gz YCXZCISYVRHINO-ONEGZZNKSA-N -1 1 455.677 4.878 20 5 JJBDMM O=[N+]([O-])c1ccc(CN(Cc2cc(Br)c([O-])c(Br)c2)C2CC2)cc1 ZINC001461867527 1067950541 /nfs/dbraw/zinc/95/05/41/1067950541.db2.gz NIBRDEJHCCJPSN-UHFFFAOYSA-N -1 1 456.134 4.990 20 5 JJBDMM COc1cccc([C@@H](Cc2cc(C)cc(C)c2)[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])c1 ZINC001463117288 1068293303 /nfs/dbraw/zinc/29/33/03/1068293303.db2.gz PRLCUXKBJWKSTN-OAQYLSRUSA-N -1 1 458.511 4.622 20 5 JJBDMM CC[C@H](CC(F)(F)F)C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC001440410972 1065939201 /nfs/dbraw/zinc/93/92/01/1065939201.db2.gz GDUKTUMRNJUFLH-CYBMUJFWSA-N -1 1 459.446 4.621 20 5 JJBDMM O=C(CCc1cccc([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC001440560889 1065949709 /nfs/dbraw/zinc/94/97/09/1065949709.db2.gz CUNVNOQVXBZSTN-UHFFFAOYSA-N -1 1 459.911 4.620 20 5 JJBDMM Cc1cccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])c(Cl)c3)ccc2C)c1 ZINC001440576112 1065951374 /nfs/dbraw/zinc/95/13/74/1065951374.db2.gz GJTYSJIXZXDSKZ-UHFFFAOYSA-N -1 1 459.911 4.918 20 5 JJBDMM CC(C)c1ccc(C(=O)Nc2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC001440741368 1065974594 /nfs/dbraw/zinc/97/45/94/1065974594.db2.gz XNKCXWNUDOPMBG-UHFFFAOYSA-N -1 1 457.483 4.910 20 5 JJBDMM O=C([N-][C@@H]1CN(c2ccc([N+](=O)[O-])c(-c3ccccc3)n2)CC[C@@H]1c1ccccc1)C(F)(F)F ZINC001458498107 1067074976 /nfs/dbraw/zinc/07/49/76/1067074976.db2.gz QACGOFCAJPPKBW-RTBURBONSA-N -1 1 470.451 4.698 20 5 JJBDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3c(C)ccc([N+](=O)[O-])c3C)cc2)cc1C ZINC001450686830 1067103149 /nfs/dbraw/zinc/10/31/49/1067103149.db2.gz NAZVQEHNUPBZBI-UHFFFAOYSA-N -1 1 453.520 4.882 20 5 JJBDMM COc1ccc(C2(C[N-]S(=O)(=O)c3cc(Cl)c([N+](=O)[O-])cc3F)CCCCC2)cc1 ZINC001462897445 1068207663 /nfs/dbraw/zinc/20/76/63/1068207663.db2.gz NNFWGGUZBNDQCJ-UHFFFAOYSA-N -1 1 456.923 4.576 20 5 JJBDMM COc1ccc2oc([C@@H](C)[N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(C)c2c1 ZINC001463046191 1068263779 /nfs/dbraw/zinc/26/37/79/1068263779.db2.gz KFZPGSWOUHJROV-LLVKDONJSA-N -1 1 458.414 4.716 20 5 JJBDMM C[C@@H]1C[C@@H]1[C@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC001463084306 1068282072 /nfs/dbraw/zinc/28/20/72/1068282072.db2.gz FCSWYTYLSXGZHE-OVWKYPIYSA-N -1 1 459.749 4.686 20 5 JJBDMM CCC(CC)(C[N-]S(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-])c1ccccc1 ZINC001463212033 1068322092 /nfs/dbraw/zinc/32/20/92/1068322092.db2.gz KERQNEKRBPABCO-UHFFFAOYSA-N -1 1 459.337 4.533 20 5 JJBDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccsc3)cc2)cc1[N+](=O)[O-] ZINC001463588841 1068458300 /nfs/dbraw/zinc/45/83/00/1068458300.db2.gz IUVYZXPFCAELFA-RBUKOAKNSA-N -1 1 457.533 4.508 20 5 JJBDMM COCC[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1 ZINC001463690617 1068494902 /nfs/dbraw/zinc/49/49/02/1068494902.db2.gz GCKOOBCQWMTLNT-AWEZNQCLSA-N -1 1 453.731 4.611 20 5 JJBDMM O=C(CCc1c(Cl)cccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC001463879652 1068554627 /nfs/dbraw/zinc/55/46/27/1068554627.db2.gz IGKROEQMQQKLAG-UHFFFAOYSA-N -1 1 459.911 4.620 20 5 JJBDMM O=C([N-]CCSc1ncc(C(F)(F)F)cc1Cl)C(F)(F)c1ccc([N+](=O)[O-])cc1 ZINC001440079545 1065910137 /nfs/dbraw/zinc/91/01/37/1065910137.db2.gz UZYWLQCJNNDWSI-UHFFFAOYSA-N -1 1 455.792 4.662 20 5 JJBDMM Cc1ccccc1[C@H](C)C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC001440414687 1065939677 /nfs/dbraw/zinc/93/96/77/1065939677.db2.gz VXFIWDUJAUBAOO-KRWDZBQOSA-N -1 1 453.520 4.755 20 5 JJBDMM CCC[C@@H]1CCCC[C@@H]1NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC001443291732 1066290465 /nfs/dbraw/zinc/29/04/65/1066290465.db2.gz BWSKQTOTJYRPHM-UTKZUKDTSA-N -1 1 459.568 4.793 20 5 JJBDMM COc1cc(C(=O)[N-]c2nnc(-c3cc(C)cc(C)c3)s2)c([N+](=O)[O-])cc1OC(F)F ZINC001456253958 1066547392 /nfs/dbraw/zinc/54/73/92/1066547392.db2.gz RNLGXGRADHSDPA-UHFFFAOYSA-N -1 1 450.423 4.592 20 5 JJBDMM O=C([N-]c1cc(C(F)(F)F)ccc1SCC(F)F)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC001456812036 1066698564 /nfs/dbraw/zinc/69/85/64/1066698564.db2.gz JKZWYGZIELLCJD-UHFFFAOYSA-N -1 1 450.341 4.952 20 5 JJBDMM Cc1cc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)cc([N+](=O)[O-])c1 ZINC001457204170 1066788752 /nfs/dbraw/zinc/78/87/52/1066788752.db2.gz IPTRDJSCTIPSDR-UHFFFAOYSA-N -1 1 459.911 4.918 20 5 JJBDMM O=C([N-]CC[C@@H]1CN(c2ccc([N+](=O)[O-])c(-c3ccccc3)n2)c2ccccc21)C(F)(F)F ZINC001458551513 1067087026 /nfs/dbraw/zinc/08/70/26/1067087026.db2.gz YTJDLEFQQNUVBB-MRXNPFEDSA-N -1 1 456.424 4.961 20 5 JJBDMM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-][C@@H](c1ccccc1)c1ccc2c(c1)CCCO2 ZINC001463046394 1068263663 /nfs/dbraw/zinc/26/36/63/1068263663.db2.gz HFJCEHGDKXDTBL-QFIPXVFZSA-N -1 1 458.923 4.641 20 5 JJBDMM CCOc1ccc([C@@H]([N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)c2cccc(Cl)c2)cc1 ZINC001463383782 1068379558 /nfs/dbraw/zinc/37/95/58/1068379558.db2.gz SEXGWVDRWMIGAT-LJQANCHMSA-N -1 1 452.941 4.776 20 5 JJBDMM Cc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)cc([N+](=O)[O-])c1 ZINC001463565076 1068446710 /nfs/dbraw/zinc/44/67/10/1068446710.db2.gz QEYOETQBBQZRAX-UHFFFAOYSA-N -1 1 459.911 4.918 20 5 JJBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-]C[C@@H]1CCCC[C@@H]1c1ccccc1 ZINC001463710889 1068502023 /nfs/dbraw/zinc/50/20/23/1068502023.db2.gz IRSAKLCNTKNTSX-DOTOQJQBSA-N -1 1 453.358 4.610 20 5 JJBDMM O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]C2(c3ccc(C(F)(F)F)cc3)CC2)c1Cl ZINC001463978422 1068580288 /nfs/dbraw/zinc/58/02/88/1068580288.db2.gz NZAPDOXPOQIORA-UHFFFAOYSA-N -1 1 455.241 4.888 20 5 JJBDMM Cc1cc([N+](=O)[O-])c(S(=O)(=O)[N-][C@H]2CCCCc3cc(Br)ccc32)cc1F ZINC001464126495 1068625006 /nfs/dbraw/zinc/62/50/06/1068625006.db2.gz ZYUSMBQSAMLWOK-INIZCTEOSA-N -1 1 457.321 4.551 20 5 JJBDMM CCC[C@H]1CCCC[C@H]1NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC001443291724 1066290614 /nfs/dbraw/zinc/29/06/14/1066290614.db2.gz BWSKQTOTJYRPHM-LAUBAEHRSA-N -1 1 459.568 4.793 20 5 JJBDMM C[C@@H]1C[C@H]1[C@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC001463084305 1068281843 /nfs/dbraw/zinc/28/18/43/1068281843.db2.gz FCSWYTYLSXGZHE-LGFNAOKASA-N -1 1 459.749 4.686 20 5 JJBDMM CC[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC001463884721 1068555581 /nfs/dbraw/zinc/55/55/81/1068555581.db2.gz ZOACXQKCWXHLPH-SFHVURJKSA-N -1 1 453.520 4.603 20 5 JJBDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCCC3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC001464138863 1068630984 /nfs/dbraw/zinc/63/09/84/1068630984.db2.gz HJYWYSBRRWKRAE-UHFFFAOYSA-N -1 1 459.568 4.794 20 5 JJBDMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)cc1)c1csc([N+](=O)[O-])c1 ZINC001441880255 1066076804 /nfs/dbraw/zinc/07/68/04/1066076804.db2.gz FWBVNLWOMNOLLZ-UHFFFAOYSA-N -1 1 455.876 4.502 20 5 JJBDMM CNc1nccc(C(=O)[N-]c2cc(C(F)(F)F)ccc2SCC(F)(F)F)c1[N+](=O)[O-] ZINC001444609770 1066482096 /nfs/dbraw/zinc/48/20/96/1066482096.db2.gz BKNDDUCOQRZXQE-UHFFFAOYSA-N -1 1 454.352 4.957 20 5 JJBDMM CC[C@@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(C)c2)c1)c1cccc([N+](=O)[O-])c1 ZINC001446246120 1066679684 /nfs/dbraw/zinc/67/96/84/1066679684.db2.gz NQPKBRUFRYBJSE-JOCHJYFZSA-N -1 1 453.520 4.585 20 5 JJBDMM CCc1ccc(S(=O)(=O)[N-][C@H](c2ccccc2C(F)(F)F)C(F)(F)F)cc1[N+](=O)[O-] ZINC001463501813 1068421259 /nfs/dbraw/zinc/42/12/59/1068421259.db2.gz GEYKYRHENCJQKV-OAHLLOKOSA-N -1 1 456.364 4.758 20 5 JJBDMM CCSc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC001464181864 1068645695 /nfs/dbraw/zinc/64/56/95/1068645695.db2.gz PJDIXNWXMOLTMY-UHFFFAOYSA-N -1 1 457.533 4.760 20 5 JJBDMM CSc1ccc([N+](=O)[O-])c(C(=O)[N-]c2nnc(-c3cccc(Br)c3)s2)c1 ZINC001435163947 1064560018 /nfs/dbraw/zinc/56/00/18/1064560018.db2.gz XLXCSFZVRYUWIC-UHFFFAOYSA-N -1 1 451.327 4.850 20 5 JJBDMM O=C([N-]c1nnc(-c2c(F)cccc2F)s1)c1cc(F)cc([N+](=O)[O-])c1Br ZINC001454606445 1066309282 /nfs/dbraw/zinc/30/92/82/1066309282.db2.gz YZIBUFDXPRVARN-UHFFFAOYSA-N -1 1 459.203 4.545 20 5 JJBDMM COc1cccc([C@H](Cc2cc(C)cc(C)c2)[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])c1 ZINC001463117202 1068293390 /nfs/dbraw/zinc/29/33/90/1068293390.db2.gz PRLCUXKBJWKSTN-NRFANRHFSA-N -1 1 458.511 4.622 20 5 JJBDMM C[C@@H](Cc1ccccc1C(F)(F)F)[N-]S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC001463392076 1068382397 /nfs/dbraw/zinc/38/23/97/1068382397.db2.gz XJVTTZSDZHTPGG-VIFPVBQESA-N -1 1 457.257 4.830 20 5 JJBDMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-]CCc1ccc(Oc2ccc(F)cc2)cc1 ZINC001463399599 1068384405 /nfs/dbraw/zinc/38/44/05/1068384405.db2.gz VIVUYYRIOFSTMA-UHFFFAOYSA-N -1 1 450.875 4.701 20 5 JJBDMM Cc1ccc([C@H](CC(F)(F)F)[N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC001463467327 1068410802 /nfs/dbraw/zinc/41/08/02/1068410802.db2.gz FXYUZZZIYKACSG-ZDUSSCGKSA-N -1 1 456.364 4.894 20 5 JJBDMM CCc1ccc(S(=O)(=O)[N-][C@@H](c2ccccc2C(F)(F)F)C(F)(F)F)cc1[N+](=O)[O-] ZINC001463501812 1068421131 /nfs/dbraw/zinc/42/11/31/1068421131.db2.gz GEYKYRHENCJQKV-HNNXBMFYSA-N -1 1 456.364 4.758 20 5 JJBDMM CC[C@@H](CC(F)(F)F)C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC001440410975 1065939176 /nfs/dbraw/zinc/93/91/76/1065939176.db2.gz GDUKTUMRNJUFLH-ZDUSSCGKSA-N -1 1 459.446 4.621 20 5 JJBDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H](C)CC3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC001448925891 1066970676 /nfs/dbraw/zinc/97/06/76/1066970676.db2.gz SIROLQWLGKOJAU-KRWDZBQOSA-N -1 1 459.568 4.793 20 5 JJBDMM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-][C@H](c1ccccc1)c1ccc2c(c1)CCCO2 ZINC001463046380 1068263704 /nfs/dbraw/zinc/26/37/04/1068263704.db2.gz HFJCEHGDKXDTBL-JOCHJYFZSA-N -1 1 458.923 4.641 20 5 JJBDMM O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)[N-]Cc1ccc(Oc2ccccc2F)c(F)c1 ZINC001463195515 1068316602 /nfs/dbraw/zinc/31/66/02/1068316602.db2.gz RHPRZFVLVUESBU-UHFFFAOYSA-N -1 1 454.838 4.797 20 5 JJBDMM CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@@H](c1ccccc1C(F)(F)F)C(F)(F)F ZINC001463505207 1068421982 /nfs/dbraw/zinc/42/19/82/1068421982.db2.gz NZLVLKIXSSDCKU-HNNXBMFYSA-N -1 1 456.364 4.758 20 5 JJBDMM Cc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)cc1[N+](=O)[O-] ZINC001463565034 1068446452 /nfs/dbraw/zinc/44/64/52/1068446452.db2.gz PTGRPEZRNMTHJJ-UHFFFAOYSA-N -1 1 459.911 4.918 20 5 JJBDMM CCC1CCC(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)CC1 ZINC001464371326 1068721746 /nfs/dbraw/zinc/72/17/46/1068721746.db2.gz JVAVUDHOKPYLFO-UHFFFAOYSA-N -1 1 459.568 4.650 20 5 JJBDMM Cc1ccccc1[C@@H](C)C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC001440414701 1065939607 /nfs/dbraw/zinc/93/96/07/1065939607.db2.gz VXFIWDUJAUBAOO-QGZVFWFLSA-N -1 1 453.520 4.755 20 5 JJBDMM CCOc1ccc([C@@H]([N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C(C)C)cc1OCC ZINC001462756355 1068157076 /nfs/dbraw/zinc/15/70/76/1068157076.db2.gz VHSWMPWHAVFDRR-FQEVSTJZSA-N -1 1 456.948 4.721 20 5 JJBDMM CCC(C)(C)C1CCC([N-]S(=O)(=O)c2cc(Br)c(F)cc2[N+](=O)[O-])CC1 ZINC001462790746 1068168556 /nfs/dbraw/zinc/16/85/56/1068168556.db2.gz FHVDBOFQCOOEAF-UHFFFAOYSA-N -1 1 451.358 4.770 20 5 JJBDMM C[C@@H]1C[C@@H]1[C@@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC001463084307 1068281907 /nfs/dbraw/zinc/28/19/07/1068281907.db2.gz FCSWYTYLSXGZHE-SEHCQNQUSA-N -1 1 459.749 4.686 20 5 JJBDMM Cc1ccc(C[N-]S(=O)(=O)c2cc(Cl)c([N+](=O)[O-])cc2F)c(OCCCC(C)C)c1 ZINC001463312061 1068352109 /nfs/dbraw/zinc/35/21/09/1068352109.db2.gz XREJDFCJJZFKTA-UHFFFAOYSA-N -1 1 458.939 4.989 20 5 JJBDMM CC(C)(C[N-]S(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F)c1ccc(C(F)(F)F)cc1 ZINC001463540068 1068434615 /nfs/dbraw/zinc/43/46/15/1068434615.db2.gz OJXZKGGHHQTXRZ-UHFFFAOYSA-N -1 1 454.829 4.662 20 5 JJBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-]C[C@H]1CCCC[C@H]1c1ccccc1 ZINC001463710899 1068501995 /nfs/dbraw/zinc/50/19/95/1068501995.db2.gz IRSAKLCNTKNTSX-WBVHZDCISA-N -1 1 453.358 4.610 20 5 JJBDMM Cc1ccc(NC(=O)c2c(C)cccc2[N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC001440384264 1065935309 /nfs/dbraw/zinc/93/53/09/1065935309.db2.gz JDDIFOHHCXKJSP-UHFFFAOYSA-N -1 1 459.911 4.918 20 5 JJBDMM O=C([N-]c1nnc(Cc2cccc(Cl)c2)s1)c1cc([N+](=O)[O-])ccc1Br ZINC001361072582 1066313417 /nfs/dbraw/zinc/31/34/17/1066313417.db2.gz IGZJOVQXUBUCJD-UHFFFAOYSA-N -1 1 453.705 4.705 20 5 JJBDMM O=[N+]([O-])c1ccc([N-]c2cnn(Cc3ccc(Br)cc3Cl)c2)c([N+](=O)[O-])c1 ZINC001458419909 1067056716 /nfs/dbraw/zinc/05/67/16/1067056716.db2.gz QGYQLNRMDGAWJW-UHFFFAOYSA-N -1 1 452.652 4.907 20 5 JJBDMM O=C([N-]CC[C@H]1CN(c2ccc([N+](=O)[O-])c(-c3ccccc3)n2)c2ccccc21)C(F)(F)F ZINC001458551511 1067086931 /nfs/dbraw/zinc/08/69/31/1067086931.db2.gz YTJDLEFQQNUVBB-INIZCTEOSA-N -1 1 456.424 4.961 20 5 JJBDMM O=C([N-]c1nnc(COc2ccc(Cl)cc2)s1)c1cc([N+](=O)[O-])ccc1C(F)(F)F ZINC001460920144 1067747984 /nfs/dbraw/zinc/74/79/84/1067747984.db2.gz FNHYLIXATQJVTD-UHFFFAOYSA-N -1 1 458.805 4.950 20 5 JJBDMM Cc1ccc([C@@H](CC(F)(F)F)[N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC001463467317 1068410930 /nfs/dbraw/zinc/41/09/30/1068410930.db2.gz FXYUZZZIYKACSG-CYBMUJFWSA-N -1 1 456.364 4.894 20 5 JJBDMM CC(C)(C)[C@@H]1CCC[C@@H]([N-]S(=O)(=O)c2cc(Br)c(F)cc2[N+](=O)[O-])CC1 ZINC001463547534 1068438137 /nfs/dbraw/zinc/43/81/37/1068438137.db2.gz QXTJRDHAQYDASU-VXGBXAGGSA-N -1 1 451.358 4.770 20 5 JJBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-]C[C@H]1CCCC[C@@H]1c1ccccc1 ZINC001463710893 1068502175 /nfs/dbraw/zinc/50/21/75/1068502175.db2.gz IRSAKLCNTKNTSX-NVXWUHKLSA-N -1 1 453.358 4.610 20 5 JJBDMM COc1cccc(Cc2cnc([N-]C(=O)c3sc(Br)cc3[N+](=O)[O-])s2)c1 ZINC001439099440 1065785834 /nfs/dbraw/zinc/78/58/34/1065785834.db2.gz DGINNAICHJFBQY-UHFFFAOYSA-N -1 1 454.327 4.727 20 5 JJBDMM CCOC(=O)c1[n-]c(NC(=O)c2cc([N+](=O)[O-])ccc2SCC2CCCC2)nc1Cl ZINC001439503820 1065836196 /nfs/dbraw/zinc/83/61/96/1065836196.db2.gz ZZGHRQGUCAACGO-UHFFFAOYSA-N -1 1 452.920 4.683 20 5 JJBDMM Cc1ccc(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c(Cl)c1 ZINC001440413428 1065939060 /nfs/dbraw/zinc/93/90/60/1065939060.db2.gz PWGXMVXJJAZROS-UHFFFAOYSA-N -1 1 459.911 4.918 20 5 JJBDMM CSc1ccc([N+](=O)[O-])c(C(=O)[N-]c2nnc(-c3cccc(OC(F)(F)F)c3)s2)c1 ZINC001459934056 1067498006 /nfs/dbraw/zinc/49/80/06/1067498006.db2.gz HFLWRNNLVSBAJL-UHFFFAOYSA-N -1 1 456.427 4.986 20 5 JJBDMM CCOc1ccc([C@H]([N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C(C)C)cc1OCC ZINC001462756359 1068157018 /nfs/dbraw/zinc/15/70/18/1068157018.db2.gz VHSWMPWHAVFDRR-HXUWFJFHSA-N -1 1 456.948 4.721 20 5 JJBDMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]CCCc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl ZINC001462909784 1068211530 /nfs/dbraw/zinc/21/15/30/1068211530.db2.gz FLZNNHLQIFHZRN-UHFFFAOYSA-N -1 1 457.257 4.832 20 5 JJBDMM O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]Cc2nc3cc(Cl)ccc3s2)c1Cl ZINC001462914799 1068213289 /nfs/dbraw/zinc/21/32/89/1068213289.db2.gz GFMFSZZQNDKQIL-UHFFFAOYSA-N -1 1 452.728 4.643 20 5 JJBDMM O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)[N-][C@H](Cc1ccc(Cl)cc1)c1ccccn1 ZINC001463469348 1068411590 /nfs/dbraw/zinc/41/15/90/1068411590.db2.gz GMZXLDJMZBQYCW-QGZVFWFLSA-N -1 1 452.319 4.559 20 5 JJBDMM O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](Cc1ccc(Cl)cc1)c1ccccn1 ZINC001463469338 1068411656 /nfs/dbraw/zinc/41/16/56/1068411656.db2.gz GMZXLDJMZBQYCW-KRWDZBQOSA-N -1 1 452.319 4.559 20 5 JJBDMM CC(C)(C)[C@@H]1CCC[C@H]([N-]S(=O)(=O)c2cc(Br)c(F)cc2[N+](=O)[O-])CC1 ZINC001463547508 1068437417 /nfs/dbraw/zinc/43/74/17/1068437417.db2.gz QXTJRDHAQYDASU-NEPJUHHUSA-N -1 1 451.358 4.770 20 5 JJBDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3coc4ccccc34)cc2)cc1[N+](=O)[O-] ZINC001463580546 1068454498 /nfs/dbraw/zinc/45/44/98/1068454498.db2.gz FXAKVFOYMDCTRL-UHFFFAOYSA-N -1 1 451.460 4.703 20 5 JJBDMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC001455713359 1066425513 /nfs/dbraw/zinc/42/55/13/1066425513.db2.gz UIZMNUIVLSRQCO-KRWDZBQOSA-N -1 1 453.520 4.503 20 5 JJBDMM CC(C)(C[N-]S(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F)c1ccc(Cl)c(Cl)c1 ZINC001462951869 1068226935 /nfs/dbraw/zinc/22/69/35/1068226935.db2.gz OYAKNBLSMJNAPW-UHFFFAOYSA-N -1 1 455.722 4.950 20 5 JJBDMM C[C@H](Cc1ccccc1C(F)(F)F)[N-]S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC001463392072 1068382440 /nfs/dbraw/zinc/38/24/40/1068382440.db2.gz XJVTTZSDZHTPGG-SECBINFHSA-N -1 1 457.257 4.830 20 5 JJBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-]C[C@@H]1CCCC[C@H]1c1ccccc1 ZINC001463710895 1068502151 /nfs/dbraw/zinc/50/21/51/1068502151.db2.gz IRSAKLCNTKNTSX-RDJZCZTQSA-N -1 1 453.358 4.610 20 5 JJBDMM O=C([N-]c1nnc([C@@H]2CCCc3ccccc32)s1)c1ccc(Br)cc1[N+](=O)[O-] ZINC001435881410 1065042061 /nfs/dbraw/zinc/04/20/61/1065042061.db2.gz UMLGQXBIQNSSNB-CQSZACIVSA-N -1 1 459.325 4.929 20 5 JJBDMM O=C(N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1cccc([N+](=O)[O-])c1[O-] ZINC001440954833 1065996852 /nfs/dbraw/zinc/99/68/52/1065996852.db2.gz MDIQASYIQRIMHC-SFHVURJKSA-N -1 1 456.380 4.715 20 5 JJBDMM Cc1ccc(Sc2nsc([N-]C(=O)c3ccc(Br)cc3[N+](=O)[O-])n2)cc1 ZINC001457769833 1066915279 /nfs/dbraw/zinc/91/52/79/1066915279.db2.gz YWPHYVVNDVDJPO-UHFFFAOYSA-N -1 1 451.327 4.921 20 5 JJBDMM O=C([N-]c1nnc(/C=C\c2ccco2)s1)c1cc(Br)cc([N+](=O)[O-])c1Cl ZINC001457956710 1066948398 /nfs/dbraw/zinc/94/83/98/1066948398.db2.gz YCXZCISYVRHINO-ARJAWSKDSA-N -1 1 455.677 4.878 20 5 JJBDMM O=C(CCOc1ccc(Cl)cc1[N+](=O)[O-])Nc1c([O-])cc(Br)cc1Cl ZINC001449118429 1066983660 /nfs/dbraw/zinc/98/36/60/1066983660.db2.gz KVGFXXNQBCEWMH-UHFFFAOYSA-N -1 1 450.072 4.777 20 5 JJBDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(C)(C)C3CCCC3)cc2)cc1[N+](=O)[O-] ZINC001545839748 1067193281 /nfs/dbraw/zinc/19/32/81/1067193281.db2.gz LDHZZWFOQPASEG-UHFFFAOYSA-N -1 1 459.568 4.650 20 5 JJBDMM CCOc1cccc2cc([C@H](C)[N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])oc21 ZINC001462744154 1068152502 /nfs/dbraw/zinc/15/25/02/1068152502.db2.gz SKZVGZNQWFIENS-NSHDSACASA-N -1 1 458.414 4.798 20 5 JJBDMM CCOc1cccc2cc([C@@H](C)[N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])oc21 ZINC001462744152 1068152516 /nfs/dbraw/zinc/15/25/16/1068152516.db2.gz SKZVGZNQWFIENS-LLVKDONJSA-N -1 1 458.414 4.798 20 5 JJBDMM O=[N+]([O-])c1cc(F)c(S(=O)(=O)[N-]Cc2ccccc2Oc2cccc(F)c2)cc1Cl ZINC001463045860 1068263726 /nfs/dbraw/zinc/26/37/26/1068263726.db2.gz ANTGMGIAQXSFAM-UHFFFAOYSA-N -1 1 454.838 4.797 20 5 JJBDMM CCOc1ccc([C@H]([N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)c2cccc(Cl)c2)cc1 ZINC001463383779 1068379204 /nfs/dbraw/zinc/37/92/04/1068379204.db2.gz SEXGWVDRWMIGAT-IBGZPJMESA-N -1 1 452.941 4.776 20 5 JJBDMM Cc1cccc([N-]S(=O)(=O)c2cc(NC(=O)/C=C\c3ccc([N+](=O)[O-])cc3)ccc2C)c1 ZINC001463676311 1068490440 /nfs/dbraw/zinc/49/04/40/1068490440.db2.gz SKVYYBGMQVUSDJ-LCYFTJDESA-N -1 1 451.504 4.664 20 5 JJBDMM Cc1cc([N+](=O)[O-])c(S(=O)(=O)[N-][C@@H]2CCCCc3cc(Br)ccc32)cc1F ZINC001464126498 1068624943 /nfs/dbraw/zinc/62/49/43/1068624943.db2.gz ZYUSMBQSAMLWOK-MRXNPFEDSA-N -1 1 457.321 4.551 20 5 JJBDMM CC(=O)Nc1cc([N+](=O)[O-])c(Cl)cc1C(=O)[N-]c1nnc(-c2ccc(Cl)cc2)s1 ZINC001546042786 1067247579 /nfs/dbraw/zinc/24/75/79/1067247579.db2.gz XRGUGHJCJOJZTA-UHFFFAOYSA-N -1 1 452.279 4.631 20 5 JJBDMM CC(C)(C[N-]S(=O)(=O)c1cc(Cl)c(F)cc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1 ZINC001462956124 1068228730 /nfs/dbraw/zinc/22/87/30/1068228730.db2.gz ZVJOHGIBVDRXIZ-UHFFFAOYSA-N -1 1 455.722 4.950 20 5 JJBDMM COc1ccc2oc([C@H](C)[N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(C)c2c1 ZINC001463046198 1068263808 /nfs/dbraw/zinc/26/38/08/1068263808.db2.gz KFZPGSWOUHJROV-NSHDSACASA-N -1 1 458.414 4.716 20 5 JJBDMM C[C@@H]1C[C@H]1[C@@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC001463084308 1068281817 /nfs/dbraw/zinc/28/18/17/1068281817.db2.gz FCSWYTYLSXGZHE-VMDBXTETSA-N -1 1 459.749 4.686 20 5 JJBDMM CC(C)(C)[C@H]1CCC[C@@H]([N-]S(=O)(=O)c2cc(Br)c(F)cc2[N+](=O)[O-])CC1 ZINC001463547518 1068437408 /nfs/dbraw/zinc/43/74/08/1068437408.db2.gz QXTJRDHAQYDASU-NWDGAFQWSA-N -1 1 451.358 4.770 20 5 JJBDMM Cc1cccc([N-]S(=O)(=O)c2cc(NC(=O)c3c(C)c(C)ccc3[N+](=O)[O-])ccc2C)c1 ZINC001463676207 1068490568 /nfs/dbraw/zinc/49/05/68/1068490568.db2.gz MNJGWJZXPKZNLD-UHFFFAOYSA-N -1 1 453.520 4.882 20 5 JJBDMM CC[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC001463884717 1068555020 /nfs/dbraw/zinc/55/50/20/1068555020.db2.gz ZOACXQKCWXHLPH-GOSISDBHSA-N -1 1 453.520 4.603 20 5 JJBDMM O=[N+]([O-])c1cc(F)c(S(=O)(=O)[N-]C2(c3ccc(C(F)(F)F)cc3)CCC2)cc1Cl ZINC001464130822 1068627171 /nfs/dbraw/zinc/62/71/71/1068627171.db2.gz VJIZZEFAZAISLN-UHFFFAOYSA-N -1 1 452.813 4.764 20 5 JJBDMM