smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccc(Cl)cc3)cc2)c1 ZINC000009694965 555424791 /nfs/dbraw/zinc/42/47/91/555424791.db2.gz YDPAHOAKJMCASQ-UHFFFAOYSA-N -2 3 450.969 4.391 40 0 JIABHL COc1ccccc1[N-]S(=O)(=O)CCCCCCCCS(=O)(=O)[N-]c1ccccc1OC ZINC000016248144 556131114 /nfs/dbraw/zinc/13/11/14/556131114.db2.gz WEDXNZHECADBFE-UHFFFAOYSA-N -2 3 484.640 4.228 40 0 JIABHL O=C([O-])c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])c1 ZINC000224613715 569950808 /nfs/dbraw/zinc/95/08/08/569950808.db2.gz CXQYKRZFYHGIEZ-PKTZIBPZSA-N -2 3 456.527 4.453 40 0 JIABHL O=C([O-])c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])cc1 ZINC000224613941 569950827 /nfs/dbraw/zinc/95/08/27/569950827.db2.gz LBFVTVMRGUNVDD-PKTZIBPZSA-N -2 3 456.527 4.453 40 0 JIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2)cc1F ZINC000408694028 570016648 /nfs/dbraw/zinc/01/66/48/570016648.db2.gz HJWFLHZFZFKNHD-UHFFFAOYSA-N -2 3 464.540 4.053 40 0 JIABHL CC(C)[C@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]32C)C1=O ZINC000514287781 560035917 /nfs/dbraw/zinc/03/59/17/560035917.db2.gz YHASRZURXGQWOC-IGOBINSPSA-N -2 3 485.621 4.364 40 0 biogenic,in-vitro JIABHL CCCc1nc(SC(=Cc2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408631774 569983207 /nfs/dbraw/zinc/98/32/07/569983207.db2.gz LGZHUDVXYGFYKL-UNOMPAQXSA-N -3 3 469.519 4.261 40 0 JIABHL Cc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1 ZINC000020450511 525272152 /nfs/dbraw/zinc/27/21/52/525272152.db2.gz XYKKGIDAEDKMQM-UHFFFAOYSA-N -2 3 499.614 4.032 40 0 JIABHL COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)ccc1F ZINC000408681497 570012577 /nfs/dbraw/zinc/01/25/77/570012577.db2.gz WVWNZTXWODHFJW-UHFFFAOYSA-N -2 3 470.931 4.089 40 0 JIABHL Cc1cc2nc3s/c(=C\c4cc(Br)c([O-])c(Br)c4[O-])c(=O)n3c2cc1C ZINC000408721708 570027046 /nfs/dbraw/zinc/02/70/46/570027046.db2.gz XHJJHCXFDGZKFX-MLPAPPSSSA-N -2 3 496.180 4.010 40 0 JIABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)cc1 ZINC000020456032 525301532 /nfs/dbraw/zinc/30/15/32/525301532.db2.gz PWSLGZRCDSLIPB-UHFFFAOYSA-N -2 3 499.614 4.032 40 0 JIABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(C)C)c3)cc2)cc1 ZINC000408695375 570017793 /nfs/dbraw/zinc/01/77/93/570017793.db2.gz SSYFGMFDEYYBKD-UHFFFAOYSA-N -2 3 490.603 4.429 40 0 JIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)cc1C ZINC000409130613 570139939 /nfs/dbraw/zinc/13/99/39/570139939.db2.gz WTVDWIGLDSGINS-UHFFFAOYSA-N -2 3 460.577 4.222 40 0 JIABHL Cn1c(SCC(=O)Nc2cc(Cl)ccc2[O-])nnc1-c1cc(Br)ccc1[O-] ZINC000408545554 570192976 /nfs/dbraw/zinc/19/29/76/570192976.db2.gz ZUOCHFNDMCVEIG-UHFFFAOYSA-N -2 3 469.748 4.040 40 0 JIABHL O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1ccc(Br)s1 ZINC000016097092 556126619 /nfs/dbraw/zinc/12/66/19/556126619.db2.gz PKPNSBCJTYCGAU-UHFFFAOYSA-N -2 3 473.395 4.112 40 0 JIABHL COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2)ccc1F ZINC000408694762 570017262 /nfs/dbraw/zinc/01/72/62/570017262.db2.gz MLSPLBIBUPMSRY-UHFFFAOYSA-N -2 3 464.540 4.053 40 0 JIABHL COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc2)ccc1F ZINC000408693173 570015947 /nfs/dbraw/zinc/01/59/47/570015947.db2.gz FZHKKLLOZAWPIA-UHFFFAOYSA-N -2 3 484.958 4.398 40 0 JIABHL O=C([O-])c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2c(F)cccc2Cl)cc1 ZINC000102766095 569823051 /nfs/dbraw/zinc/82/30/51/569823051.db2.gz MXXPUJAGPGEIGE-HBMCJLEFSA-N -2 3 466.852 4.228 40 0 JIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)cc1F ZINC000408694719 570017166 /nfs/dbraw/zinc/01/71/66/570017166.db2.gz MBAQJTJXAFINDW-UHFFFAOYSA-N -2 3 464.540 4.053 40 0 JIABHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)cc1OCC ZINC000408695804 570018107 /nfs/dbraw/zinc/01/81/07/570018107.db2.gz ZSQCRSFEEVFJRT-UHFFFAOYSA-N -2 3 490.603 4.394 40 0 JIABHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)cc1 ZINC000409115590 570133863 /nfs/dbraw/zinc/13/38/63/570133863.db2.gz KAHLXJNNPVTBFS-UHFFFAOYSA-N -2 3 460.577 4.304 40 0 JIABHL O=C([O-])c1cc(NC(=O)CSc2nc(-c3cc(Br)ccc3[O-])n[nH]2)ccc1Cl ZINC000408542313 570191756 /nfs/dbraw/zinc/19/17/56/570191756.db2.gz ILDZWHVKNMPTEQ-UHFFFAOYSA-N -2 3 483.731 4.022 40 0 JIABHL O=C([O-])c1cc(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3[O-])n2)ccc1Cl ZINC000408542313 570191757 /nfs/dbraw/zinc/19/17/57/570191757.db2.gz ILDZWHVKNMPTEQ-UHFFFAOYSA-N -2 3 483.731 4.022 40 0 JIABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccc(Cl)cc3)cc2)cc1 ZINC000014291490 555793392 /nfs/dbraw/zinc/79/33/92/555793392.db2.gz NJNIXSBZOKXUOF-UHFFFAOYSA-N -2 3 450.969 4.391 40 0 JIABHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1OCC ZINC000408695524 570017914 /nfs/dbraw/zinc/01/79/14/570017914.db2.gz VWBOJPLGEUTFAV-UHFFFAOYSA-N -2 3 490.603 4.394 40 0 JIABHL O=S(=O)(Cc1ccc(Cl)cc1Cl)[N-]c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000030753937 556372311 /nfs/dbraw/zinc/37/23/11/556372311.db2.gz UCNNNPDWGVPEHV-UHFFFAOYSA-N -2 3 472.375 4.131 40 0 JIABHL CC(C)[C@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O ZINC000514287782 560035926 /nfs/dbraw/zinc/03/59/26/560035926.db2.gz YHASRZURXGQWOC-LCFJCIPJSA-N -2 3 485.621 4.364 40 0 biogenic,in-vitro JIABHL O=C([O-])c1cc(Br)cc(Br)c1NC(=S)[N-]C(=O)C(Cl)(Cl)Cl ZINC000016383287 526342738 /nfs/dbraw/zinc/34/27/38/526342738.db2.gz OBTINNLLVXNSCJ-UHFFFAOYSA-N -2 3 499.395 4.093 40 0 JIABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccc(Cl)cc3)cc2)cc1 ZINC000009694975 555425159 /nfs/dbraw/zinc/42/51/59/555425159.db2.gz VCGRQYPKWICKIY-UHFFFAOYSA-N -2 3 466.968 4.091 40 0 JIABHL C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N(CCCC(=O)[O-])C3)O2 ZINC000514287819 560035838 /nfs/dbraw/zinc/03/58/38/560035838.db2.gz CNBULOAGFXSZJG-BNUQTAQUSA-N -2 3 471.594 4.120 40 0 biogenic,in-vitro JIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc2)cc1F ZINC000408695368 570017812 /nfs/dbraw/zinc/01/78/12/570017812.db2.gz QFKKTUQWGRKVRQ-UHFFFAOYSA-N -2 3 484.958 4.398 40 0 JIABHL Cn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)nnc1-c1cc(Br)ccc1[O-] ZINC000408541695 570191616 /nfs/dbraw/zinc/19/16/16/570191616.db2.gz FDTLXLGAXKZYHT-UHFFFAOYSA-N -2 3 497.758 4.033 40 0 JIABHL Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N-]S(C)(=O)=O)cc1 ZINC000408546471 570193383 /nfs/dbraw/zinc/19/33/83/570193383.db2.gz DVBUPYIKKFAMMG-UHFFFAOYSA-N -2 3 493.994 4.073 40 0 JIABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)cc1C ZINC000020485055 525302746 /nfs/dbraw/zinc/30/27/46/525302746.db2.gz WHHRECIKSQNUIH-UHFFFAOYSA-N -2 3 499.614 4.032 40 0 JIABHL O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1ccc(Oc2ccccc2)cc1 ZINC000020459386 527250604 /nfs/dbraw/zinc/25/06/04/527250604.db2.gz DMARWWMZSHXUOA-UHFFFAOYSA-N -2 3 481.555 4.476 40 0 JIABHL CCc1nc(SC(=Cc2cc(Br)c(OC)c(Br)c2)C(=O)[O-])n[n-]1 ZINC000408631341 569982834 /nfs/dbraw/zinc/98/28/34/569982834.db2.gz HTZOEGGQMHANKU-POHAHGRESA-N -2 3 463.151 4.119 40 0 JIABHL O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)c1ccc(Br)s1 ZINC000409133362 570141111 /nfs/dbraw/zinc/14/11/11/570141111.db2.gz SRTUFRRPUSRFNW-UHFFFAOYSA-N -2 3 491.385 4.251 40 0 JIABHL COC(=O)c1ccc([C@@H]2c3c([n-]nc3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000002751071 554326081 /nfs/dbraw/zinc/32/60/81/554326081.db2.gz RLTUOSJFSNYPCK-HSZRJFAPSA-N -2 3 453.454 4.311 40 0 JIABHL COC(=O)c1ccc([C@@H]2c3c(n[n-]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000002751071 554326084 /nfs/dbraw/zinc/32/60/84/554326084.db2.gz RLTUOSJFSNYPCK-HSZRJFAPSA-N -2 3 453.454 4.311 40 0 JIABHL COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Cl)c([O-])c(OC)c3)C(=O)[O-])o2)c1 ZINC000408632300 569983587 /nfs/dbraw/zinc/98/35/87/569983587.db2.gz INEJSAJDSIDAEB-SOFYXZRVSA-N -2 3 464.883 4.339 40 0 JIABHL COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)ccc1F ZINC000408681569 570012561 /nfs/dbraw/zinc/01/25/61/570012561.db2.gz YAMLCKISBXBTIY-UHFFFAOYSA-N -2 3 470.931 4.089 40 0 JIABHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)cc1 ZINC000408547788 570193972 /nfs/dbraw/zinc/19/39/72/570193972.db2.gz MXCVJNFSDMJAMQ-UHFFFAOYSA-N -2 3 495.582 4.264 40 0 JIABHL COC(=O)c1ccc([C@H]2c3c([n-]nc3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000002751070 554326091 /nfs/dbraw/zinc/32/60/91/554326091.db2.gz RLTUOSJFSNYPCK-QHCPKHFHSA-N -2 3 453.454 4.311 40 0 JIABHL COC(=O)c1ccc([C@H]2c3c(n[n-]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000002751070 554326094 /nfs/dbraw/zinc/32/60/94/554326094.db2.gz RLTUOSJFSNYPCK-QHCPKHFHSA-N -2 3 453.454 4.311 40 0 JIABHL O=C([O-])c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])c1 ZINC000224613818 569950789 /nfs/dbraw/zinc/95/07/89/569950789.db2.gz CXQYKRZFYHGIEZ-GOTSBHOMSA-N -2 3 456.527 4.453 40 0 JIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)cc1F ZINC000408693572 570016298 /nfs/dbraw/zinc/01/62/98/570016298.db2.gz AGVXAHMNKPFRPW-UHFFFAOYSA-N -2 3 464.540 4.053 40 0 JIABHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)cc1OCC ZINC000408695549 570017917 /nfs/dbraw/zinc/01/79/17/570017917.db2.gz RCLUKEYPXSRQFD-UHFFFAOYSA-N -2 3 490.603 4.394 40 0 JIABHL CCOC(=O)[C@]([N-]c1ccccc1C(F)(F)F)([N-]S(=O)(=O)c1ccc(C)cc1)C(F)(F)F ZINC000003118477 194228089 /nfs/dbraw/zinc/22/80/89/194228089.db2.gz WVKWWSHRARYVGA-KRWDZBQOSA-N -2 3 484.418 4.226 40 0 JIABHL Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3Cl)cc2)cc1 ZINC000020492145 525302591 /nfs/dbraw/zinc/30/25/91/525302591.db2.gz JXGCPWWZYPAVHD-UHFFFAOYSA-N -2 3 493.994 4.073 40 0 JIABHL O=C([O-])c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])c1 ZINC000224613669 569950821 /nfs/dbraw/zinc/95/08/21/569950821.db2.gz CXQYKRZFYHGIEZ-DHIUTWEWSA-N -2 3 456.527 4.453 40 0 JIABHL COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3C)cc2)ccc1F ZINC000408695477 570017924 /nfs/dbraw/zinc/01/79/24/570017924.db2.gz VOGZRJHYYOYRGK-UHFFFAOYSA-N -2 3 484.958 4.398 40 0 JIABHL COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc(I)c1[O-] ZINC000408634377 569985021 /nfs/dbraw/zinc/98/50/21/569985021.db2.gz QJMUOQIIPSFJTJ-ZSOIEALJSA-N -2 3 468.272 4.100 40 0 JIABHL COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc(I)c1[O-] ZINC000408635244 569985700 /nfs/dbraw/zinc/98/57/00/569985700.db2.gz YNWYTQWXZQTKGF-ZSOIEALJSA-N -2 3 469.256 4.364 40 0 JIABHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)cc1 ZINC000409109837 570131729 /nfs/dbraw/zinc/13/17/29/570131729.db2.gz MKLNMLCQNIRUOG-UHFFFAOYSA-N -2 3 466.968 4.340 40 0 JIABHL Cc1ccc(C)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)c1 ZINC000020453243 524160448 /nfs/dbraw/zinc/16/04/48/524160448.db2.gz JAELXIFJBVYXKF-UHFFFAOYSA-N -2 3 499.614 4.032 40 0 JIABHL Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 ZINC000044846120 524304041 /nfs/dbraw/zinc/30/40/41/524304041.db2.gz ZYQUTHLQEZJKJV-UHFFFAOYSA-N -2 3 499.614 4.032 40 0 JIABHL Cc1cccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2)c1 ZINC000002445730 554212628 /nfs/dbraw/zinc/21/26/28/554212628.db2.gz DAKPSJGQYDVUDQ-UHFFFAOYSA-N -2 3 487.422 4.421 40 0 JIABHL O=S(=O)(Cc1ccc(Cl)c(Cl)c1)[N-]c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000030852258 556378185 /nfs/dbraw/zinc/37/81/85/556378185.db2.gz AWZKEIARCZXZRL-UHFFFAOYSA-N -2 3 472.375 4.131 40 0 JIABHL CCCCOc1c(Br)cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc1OC ZINC000096193452 129984353 /nfs/dbraw/zinc/98/43/53/129984353.db2.gz XWHSUSJPBGDTCO-UHFFFAOYSA-N -2 3 465.348 4.291 40 0 JIABHL O=S(=O)(CCCCCCS(=O)(=O)[N-]c1cc(Cl)ccc1[O-])[N-]c1cc(Cl)ccc1[O-] ZINC000016385198 527171602 /nfs/dbraw/zinc/17/16/02/527171602.db2.gz QOVOKCMKSDVLIK-UHFFFAOYSA-N -4 3 497.422 4.149 40 0 JIABHL O=S(=O)(Cc1c(Cl)cccc1Cl)[N-]c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000020460193 527188760 /nfs/dbraw/zinc/18/87/60/527188760.db2.gz JHPKXSCGLOXBLL-UHFFFAOYSA-N -2 3 472.375 4.131 40 0 JIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3C)cc2)cc1F ZINC000408693618 570016321 /nfs/dbraw/zinc/01/63/21/570016321.db2.gz BAXVTOIPHWREJH-UHFFFAOYSA-N -2 3 484.958 4.398 40 0 JIABHL COc1ccccc1-n1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccccc1[O-] ZINC000006177098 554514721 /nfs/dbraw/zinc/51/47/21/554514721.db2.gz AZMJWHRHHGQWFA-UHFFFAOYSA-N -2 3 476.514 4.078 40 0 JIABHL CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccc(Cl)cc3)cc2)cc1 ZINC000009694978 555424954 /nfs/dbraw/zinc/42/49/54/555424954.db2.gz OGAQBBLMBWSKLS-UHFFFAOYSA-N -2 3 480.995 4.481 40 0 JIABHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1OCC ZINC000017319876 556258663 /nfs/dbraw/zinc/25/86/63/556258663.db2.gz ARESVQULRSSSFI-UHFFFAOYSA-N -2 3 476.576 4.086 40 0 JIABHL C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(c3c(cc1[O-])C(=O)N(CCCC(=O)[O-])C3)O2 ZINC000514287824 560035845 /nfs/dbraw/zinc/03/58/45/560035845.db2.gz CNBULOAGFXSZJG-MBVBAJIOSA-N -2 3 471.594 4.120 40 0 biogenic,in-vitro JIABHL COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)ccc1F ZINC000408693236 570015920 /nfs/dbraw/zinc/01/59/20/570015920.db2.gz UUYBXGIYVUQIME-UHFFFAOYSA-N -2 3 464.540 4.053 40 0 JIABHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)cc1 ZINC000409111012 570132241 /nfs/dbraw/zinc/13/22/41/570132241.db2.gz BEOGIQNYENBQCT-UHFFFAOYSA-N -2 3 460.577 4.304 40 0 JIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2)cc1C ZINC000409144154 570145980 /nfs/dbraw/zinc/14/59/80/570145980.db2.gz DQKLCAGWJLPCIR-UHFFFAOYSA-N -2 3 460.577 4.222 40 0 JIABHL C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N(CCCC(=O)[O-])C3)O2 ZINC000514287820 560035816 /nfs/dbraw/zinc/03/58/16/560035816.db2.gz CNBULOAGFXSZJG-DNZCZBGQSA-N -2 3 471.594 4.120 40 0 biogenic,in-vitro JIABHL CCc1nc(SC(=Cc2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408631302 569982853 /nfs/dbraw/zinc/98/28/53/569982853.db2.gz HDSXCZFLQUBORA-ODLFYWEKSA-N -2 3 465.510 4.317 40 0 JIABHL O=C([O-])c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2c(F)cccc2Cl)cc1 ZINC000102766098 569823143 /nfs/dbraw/zinc/82/31/43/569823143.db2.gz MXXPUJAGPGEIGE-NJYVYQBISA-N -2 3 466.852 4.228 40 0 JIABHL O=C([O-])c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])cc1 ZINC000224614040 569950848 /nfs/dbraw/zinc/95/08/48/569950848.db2.gz LBFVTVMRGUNVDD-GOTSBHOMSA-N -2 3 456.527 4.453 40 0 JIABHL COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)ccc1F ZINC000408677136 570010822 /nfs/dbraw/zinc/01/08/22/570010822.db2.gz AKFDSRMHCFMVMX-UHFFFAOYSA-N -2 3 464.540 4.053 40 0 JIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2)cc1F ZINC000408696061 570018353 /nfs/dbraw/zinc/01/83/53/570018353.db2.gz VQZLDZFHJVBGOM-UHFFFAOYSA-N -2 3 484.958 4.398 40 0 JIABHL CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000013909377 555646055 /nfs/dbraw/zinc/64/60/55/555646055.db2.gz MBXYDENEUAXITE-UHFFFAOYSA-N -2 3 466.968 4.340 40 0 JIABHL Cc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000014224041 555734723 /nfs/dbraw/zinc/73/47/23/555734723.db2.gz UVFPJZTWLOPGHD-UHFFFAOYSA-N -2 3 487.422 4.421 40 0 JIABHL COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc([O-])c(Br)c3)C(=O)[O-])o2)c1 ZINC000408633990 569984923 /nfs/dbraw/zinc/98/49/23/569984923.db2.gz QSBGBPVDAQGQGN-SOFYXZRVSA-N -2 3 479.308 4.440 40 0 JIABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2)cc1 ZINC000409116708 570134332 /nfs/dbraw/zinc/13/43/32/570134332.db2.gz KBBSXLLYLLDCCJ-UHFFFAOYSA-N -2 3 487.422 4.421 40 0 JIABHL O=S(=O)(Cc1c(Cl)cccc1Cl)[N-]c1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000020484833 527188969 /nfs/dbraw/zinc/18/89/69/527188969.db2.gz NJQRCHVEPUNZSF-UHFFFAOYSA-N -2 3 472.375 4.131 40 0 JIABHL O=S(=O)(Cc1ccc(Cl)cc1Cl)[N-]c1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000044900587 527191120 /nfs/dbraw/zinc/19/11/20/527191120.db2.gz AABHTFZCFWYESG-UHFFFAOYSA-N -2 3 472.375 4.131 40 0 JIABHL Cc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)Cc2ccc(Cl)cc2)cc1 ZINC000009694984 555425185 /nfs/dbraw/zinc/42/51/85/555425185.db2.gz MXGGKOQXELALSS-UHFFFAOYSA-N -2 3 450.969 4.391 40 0 JIABHL C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@]12Cc1c(c3c(cc1[O-])C(=O)N(CCCC(=O)[O-])C3)O2 ZINC000514287823 560035848 /nfs/dbraw/zinc/03/58/48/560035848.db2.gz CNBULOAGFXSZJG-JTILGVMUSA-N -2 3 471.594 4.120 40 0 biogenic,in-vitro JIABHL O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])cc1 ZINC000224613992 569950834 /nfs/dbraw/zinc/95/08/34/569950834.db2.gz LBFVTVMRGUNVDD-XZOQPEGZSA-N -2 3 456.527 4.453 40 0 JIABHL CCc1nc(SC(=Cc2cc(Br)cc(Br)c2OC)C(=O)[O-])n[n-]1 ZINC000408632578 569983941 /nfs/dbraw/zinc/98/39/41/569983941.db2.gz RMYOMFYDNKMEGX-YHYXMXQVSA-N -2 3 463.151 4.119 40 0 JIABHL Cc1[n-]n(-c2ccccc2)c(=O)c1C=C(Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)[O-] ZINC000408634991 569985529 /nfs/dbraw/zinc/98/55/29/569985529.db2.gz WESKKOVHABHXPY-PCJMVEANSA-N -2 3 453.911 4.225 40 0 JIABHL O=C1[N-]C(=O)c2cc(S(=O)(=O)[N-]c3ccc(Oc4ccc(Cl)cc4Cl)cc3)ccc21 ZINC000226860308 570039132 /nfs/dbraw/zinc/03/91/32/570039132.db2.gz GUPFOJLILWCSBK-UHFFFAOYSA-N -2 3 463.298 4.470 40 0 JIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1 ZINC000408921474 570077320 /nfs/dbraw/zinc/07/73/20/570077320.db2.gz ICQBGKDISMSRBB-UHFFFAOYSA-N -2 3 497.392 4.059 40 0 JIABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2)c(OC)c1 ZINC000409148308 570148007 /nfs/dbraw/zinc/14/80/07/570148007.db2.gz YHQRPNRLZVFAEB-UHFFFAOYSA-N -2 3 490.603 4.231 40 0 JIABHL O=S(=O)(Cc1ccc(Cl)cc1)[N-]c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000009694974 555425136 /nfs/dbraw/zinc/42/51/36/555425136.db2.gz OQRCLNBAXCXEJV-UHFFFAOYSA-N -2 3 454.932 4.222 40 0 JIABHL CC(C)[C@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@]32C)C1=O ZINC000514287783 560035899 /nfs/dbraw/zinc/03/58/99/560035899.db2.gz YHASRZURXGQWOC-WZMFIHAWSA-N -2 3 485.621 4.364 40 0 biogenic,in-vitro JIABHL O=C([O-])c1ccc(CN(Cc2ccc(C(=O)[O-])cc2)C[C@H]2COCc3nc4ccccc4n32)cc1 ZINC000096112415 560060612 /nfs/dbraw/zinc/06/06/12/560060612.db2.gz YBOVUXKZLUVIHG-QFIPXVFZSA-N -2 3 471.513 4.206 40 0 biogenic,in-vitro JIABHL CCCc1nc(SC(=Cc2cc(Br)cc(Br)c2[O-])C(=O)[O-])n[n-]1 ZINC000408633517 569984588 /nfs/dbraw/zinc/98/45/88/569984588.db2.gz ZDXTWAXCPBYNBQ-YHYXMXQVSA-N -3 3 463.151 4.206 40 0 JIABHL COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2)ccc1F ZINC000408680929 570012469 /nfs/dbraw/zinc/01/24/69/570012469.db2.gz UBCIJVQJIUITPX-UHFFFAOYSA-N -2 3 484.958 4.398 40 0 JIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)cc1C ZINC000409133539 570141293 /nfs/dbraw/zinc/14/12/93/570141293.db2.gz MVWGYVSIDTWRGQ-UHFFFAOYSA-N -2 3 466.968 4.259 40 0 JIABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)c(C)c1 ZINC000044903973 525302228 /nfs/dbraw/zinc/30/22/28/525302228.db2.gz QBFOFHSFBCWDCB-UHFFFAOYSA-N -2 3 499.614 4.032 40 0 JIABHL Cc1cc2c(nc3s/c(=C\c4cc(Br)c([O-])c(Br)c4[O-])c(=O)n23)c(C)c1 ZINC000408721815 570027148 /nfs/dbraw/zinc/02/71/48/570027148.db2.gz ZOBJLLGOKGBUGP-SDQBBNPISA-N -2 3 496.180 4.010 40 0 JIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)cc1C ZINC000409112906 570132877 /nfs/dbraw/zinc/13/28/77/570132877.db2.gz MIARYYAVMBOBDB-UHFFFAOYSA-N -2 3 460.577 4.222 40 0 JIABHL O=C(Nc1ccc(C(=O)Nc2ccc3c([O-])cc(S(=O)(=O)[O-])cc3c2)cc1)c1ccccc1 ZINC000001669824 194131191 /nfs/dbraw/zinc/13/11/91/194131191.db2.gz JWCMUESZVPLKEQ-UHFFFAOYSA-N -2 3 462.483 4.297 40 0 JIABHL CCCc1nc(SC(=Cc2cc(Br)c([O-])c(Br)c2)C(=O)[O-])n[n-]1 ZINC000408630487 569982296 /nfs/dbraw/zinc/98/22/96/569982296.db2.gz AHPZJGQZYUDNOL-POHAHGRESA-N -3 3 463.151 4.206 40 0 JIABHL Cc1[n-]n(-c2ccccc2)c(=O)c1C=C(Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)[O-] ZINC000408634990 569985524 /nfs/dbraw/zinc/98/55/24/569985524.db2.gz WESKKOVHABHXPY-KTZOAPACSA-N -2 3 453.911 4.225 40 0 JIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)cc1F ZINC000408696305 570018563 /nfs/dbraw/zinc/01/85/63/570018563.db2.gz ZNDHZHKTXXFELK-UHFFFAOYSA-N -2 3 470.931 4.089 40 0 JIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc2)cc1OC ZINC000409029073 570105497 /nfs/dbraw/zinc/10/54/97/570105497.db2.gz VKFNCWMOWNNOGC-UHFFFAOYSA-N -2 3 496.994 4.267 40 0 JIABHL CC(C)[C@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]32C)C1=O ZINC000514287784 560035928 /nfs/dbraw/zinc/03/59/28/560035928.db2.gz YHASRZURXGQWOC-XFYXCINLSA-N -2 3 485.621 4.364 40 0 biogenic,in-vitro JIABHL COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)ccc3[O-])C(=O)[O-])o2)c1 ZINC000408633779 569984727 /nfs/dbraw/zinc/98/47/27/569984727.db2.gz PIAVRPTZWBGVAQ-PXNMLYILSA-N -2 3 479.308 4.440 40 0 JIABHL COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)ccc1F ZINC000408678157 570011256 /nfs/dbraw/zinc/01/12/56/570011256.db2.gz GKFZXGUUPJEIRU-UHFFFAOYSA-N -2 3 464.540 4.053 40 0 JIABHL Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2Cl)cc1 ZINC000020457329 525272895 /nfs/dbraw/zinc/27/28/95/525272895.db2.gz ZNSRJFJVQODYEF-UHFFFAOYSA-N -2 3 493.994 4.073 40 0 JIABHL O=S(=O)(Cc1c(Cl)cccc1Cl)[N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000026111008 556242849 /nfs/dbraw/zinc/24/28/49/556242849.db2.gz QMMRJMFTNKMFIU-UHFFFAOYSA-N -2 3 478.404 4.193 40 0 JIABHL O=C([O-])c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])c1 ZINC000224613760 569950836 /nfs/dbraw/zinc/95/08/36/569950836.db2.gz CXQYKRZFYHGIEZ-XZOQPEGZSA-N -2 3 456.527 4.453 40 0 JIABHL COc1cc(OC)cc(-c2nc(SC(=Cc3ccc([O-])c(Br)c3)C(=O)[O-])n[nH]2)c1 ZINC000408632725 569983971 /nfs/dbraw/zinc/98/39/71/569983971.db2.gz JYMVSALBAQHJQH-SOFYXZRVSA-N -2 3 478.324 4.175 40 0 JIABHL COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Cl)c([O-])c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408633374 569984390 /nfs/dbraw/zinc/98/43/90/569984390.db2.gz MSJJTQQHJBKTOX-SOFYXZRVSA-N -2 3 463.899 4.074 40 0 JIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1C(C)C ZINC000408681767 570012678 /nfs/dbraw/zinc/01/26/78/570012678.db2.gz SMBRTXPBFWGZJX-UHFFFAOYSA-N -2 3 460.577 4.420 40 0 JIABHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1OCC ZINC000408695558 570017929 /nfs/dbraw/zinc/01/79/29/570017929.db2.gz WFRUGQGLBVNWLV-UHFFFAOYSA-N -2 3 494.566 4.225 40 0 JIABHL Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)n1 ZINC000020490691 525699824 /nfs/dbraw/zinc/69/98/24/525699824.db2.gz YPKBBPYIWDLYQH-UHFFFAOYSA-N -2 3 496.570 4.179 40 0 JIABHL Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(C)(=O)=O)cc2)cc1Cl ZINC000014154565 555711877 /nfs/dbraw/zinc/71/18/77/555711877.db2.gz SPAQCGGIOXHNJC-UHFFFAOYSA-N -2 3 493.994 4.073 40 0 JIABHL CCOc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc(I)c1[O-] ZINC000408632010 569983347 /nfs/dbraw/zinc/98/33/47/569983347.db2.gz CMVKAUJTNNNTRS-DHDCSXOGSA-N -2 3 482.299 4.490 40 0 JIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1F ZINC000408695296 570017710 /nfs/dbraw/zinc/01/77/10/570017710.db2.gz POWJGIWTWLZSDD-UHFFFAOYSA-N -2 3 470.931 4.089 40 0 JIABHL CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C)c3)cc2)cc1 ZINC000409149075 570148353 /nfs/dbraw/zinc/14/83/53/570148353.db2.gz WUAJVURQWHEURR-UHFFFAOYSA-N -2 3 476.576 4.004 40 0 JIABHL Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N-]S(C)(=O)=O)cc1 ZINC000408548459 570194260 /nfs/dbraw/zinc/19/42/60/570194260.db2.gz SABZWCBLINCUHG-UHFFFAOYSA-N -2 3 493.994 4.073 40 0 JIABHL Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3Cl)cc2)c1 ZINC000030859609 556381347 /nfs/dbraw/zinc/38/13/47/556381347.db2.gz NGLBVDMQVDFNQG-UHFFFAOYSA-N -2 3 493.994 4.073 40 0 JIABHL O=C([N-]C(=S)Nc1cc(Br)c([O-])c(Br)c1)C(Cl)(Cl)Cl ZINC000032116447 556423590 /nfs/dbraw/zinc/42/35/90/556423590.db2.gz IOVXXLPXGIFVGI-UHFFFAOYSA-N -2 3 471.385 4.100 40 0 JIABHL O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])cc1 ZINC000224613886 569950784 /nfs/dbraw/zinc/95/07/84/569950784.db2.gz LBFVTVMRGUNVDD-DHIUTWEWSA-N -2 3 456.527 4.453 40 0 JIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)cc1F ZINC000408694630 570017127 /nfs/dbraw/zinc/01/71/27/570017127.db2.gz LBFAUDUYBKVQAO-UHFFFAOYSA-N -2 3 464.540 4.053 40 0 JIABHL Cc1cccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)c1 ZINC000019933765 555550949 /nfs/dbraw/zinc/55/09/49/555550949.db2.gz HEIURDKODLQMDA-UHFFFAOYSA-N -2 3 499.614 4.032 40 0 JIABHL CCCc1nc(SC(=Cc2ccc(OCc3ccc4c(c3)OCO4)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408632837 569984034 /nfs/dbraw/zinc/98/40/34/569984034.db2.gz UBMCYKYUCNOBHF-JAIQZWGSSA-N -2 3 469.519 4.291 40 0 JIABHL COc1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1-c1ccc(C(=O)[O-])o1 ZINC000226353353 570037651 /nfs/dbraw/zinc/03/76/51/570037651.db2.gz BXAWYAYGMXIZTO-UHFFFAOYSA-N -2 3 452.282 4.217 40 0 JIABHL