smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000097992394 969182844 /nfs/dbraw/zinc/18/28/44/969182844.db2.gz YURUCIZPZXCFGM-XFFZJAGNSA-N 0 2 403.316 3.973 50 5 HHBALN CCCCc1cc2c(=O)cc(C(=O)OCC)[nH]c2c2c(=O)cc(C(=O)OCC)[nH]c12 ZINC000071769154 558910961 /nfs/dbraw/zinc/91/09/61/558910961.db2.gz ABZJUJKOPZWQPB-UHFFFAOYSA-N 0 2 412.442 3.890 50 5 HHBALN O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000036329886 569139088 /nfs/dbraw/zinc/13/90/88/569139088.db2.gz YURUCIZPZXCFGM-YRNVUSSQSA-N 0 2 403.316 3.973 50 5 HHBALN O=c1nc2n(-c3ccc(Br)cc3)c3cccc(Cl)c3cc-2c(=O)[nH]1 ZINC000002252688 569324323 /nfs/dbraw/zinc/32/43/23/569324323.db2.gz ZSWNRJAMTDECEL-UHFFFAOYSA-N 0 2 402.635 3.595 50 5 HHBALN CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1 ZINC000036008816 558796700 /nfs/dbraw/zinc/79/67/00/558796700.db2.gz PVZJCGCSLJJQKT-SFHVURJKSA-N 0 2 403.435 3.584 50 5 HHBALN COC(=O)c1ccc(S(=O)(=O)Nc2cccc(OC3CCCC3)c2)c([N+](=O)[O-])c1 ZINC000012525807 568842892 /nfs/dbraw/zinc/84/28/92/568842892.db2.gz FWAIABBACGBILF-UHFFFAOYSA-N 0 2 420.443 3.504 50 5 HHBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3ccc4ccccc4c3)cc2)[nH]1 ZINC000006496713 569061407 /nfs/dbraw/zinc/06/14/07/569061407.db2.gz SQRNPLYTKMBZRF-XYOKQWHBSA-N 0 2 415.405 3.874 50 5 HHBALN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C1O ZINC000103561282 560843269 /nfs/dbraw/zinc/84/32/69/560843269.db2.gz JVJIELLRMWCJEJ-HOCLYGCPSA-N 0 2 420.208 3.503 50 5 HHBALN Cc1nn(Cc2ccccc2Cl)c(C)c1NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001002312 568762221 /nfs/dbraw/zinc/76/22/21/568762221.db2.gz RSDSYAPEZYCBCS-UHFFFAOYSA-N 0 2 420.878 3.911 50 5 HHBALN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCCc1ccccc1 ZINC000008438153 569003055 /nfs/dbraw/zinc/00/30/55/569003055.db2.gz OHXXLSQCGRBCCG-CSKARUKUSA-N 0 2 423.425 3.987 50 5 HHBALN COc1cc(CCC2CCN(C(=O)c3ccc([N+](=O)[O-])c(O)c3)CC2)cc(OC)c1 ZINC000036412980 569177547 /nfs/dbraw/zinc/17/75/47/569177547.db2.gz LYWWTPLDUADDSN-UHFFFAOYSA-N 0 2 414.458 3.803 50 5 HHBALN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C1O ZINC000103561290 560843280 /nfs/dbraw/zinc/84/32/80/560843280.db2.gz JVJIELLRMWCJEJ-GOEBONIOSA-N 0 2 420.208 3.503 50 5 HHBALN COc1ccccc1-c1n[nH]c(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1 ZINC000052778638 568836549 /nfs/dbraw/zinc/83/65/49/568836549.db2.gz SRJFZOYSSUJJIJ-UHFFFAOYSA-N 0 2 405.370 3.901 50 5 HHBALN Cn1ccnc1Sc1ccc(NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000012525413 568842615 /nfs/dbraw/zinc/84/26/15/568842615.db2.gz XRGHCDAUBXJDIP-UHFFFAOYSA-N 0 2 424.891 3.934 50 5 HHBALN CC[C@H](c1nnc(Nc2ccn(Cc3ccccc3)n2)s1)n1cc([N+](=O)[O-])cn1 ZINC000002731592 568804964 /nfs/dbraw/zinc/80/49/64/568804964.db2.gz NEFMBBBCGPXWIL-OAHLLOKOSA-N 0 2 410.463 3.631 50 5 HHBALN CCOc1cc2c(cc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)O[C@@H](C)C2 ZINC000012560463 568858302 /nfs/dbraw/zinc/85/83/02/568858302.db2.gz DWDQSFQXWFUSKA-JTQLQIEISA-N 0 2 412.851 3.771 50 5 HHBALN CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1Cl ZINC000012972326 569405512 /nfs/dbraw/zinc/40/55/12/569405512.db2.gz JFOMXOIZVMGDIF-UHFFFAOYSA-N 0 2 404.231 3.661 50 5 HHBALN COc1ccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])s2)cc1 ZINC000015823010 569011010 /nfs/dbraw/zinc/01/10/10/569011010.db2.gz WCPNWKRRAUTUCJ-VQHVLOKHSA-N 0 2 421.456 3.933 50 5 HHBALN O=C(c1[nH]nc(-c2ccccc2)c1Br)N1CCc2ccc([N+](=O)[O-])cc21 ZINC000065106456 569178761 /nfs/dbraw/zinc/17/87/61/569178761.db2.gz YGJOPSJIEPKZTQ-UHFFFAOYSA-N 0 2 413.231 3.950 50 5 HHBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc(Br)cc3)o2)[nH]1 ZINC000005041257 559235711 /nfs/dbraw/zinc/23/57/11/559235711.db2.gz FTMHUVKYFDNPNO-FNORWQNLSA-N 0 2 404.176 3.577 50 5 HHBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3cccc(Br)c3)o2)[nH]1 ZINC000005050643 559237340 /nfs/dbraw/zinc/23/73/40/559237340.db2.gz BWIGCSYDRCOFBE-GQCTYLIASA-N 0 2 404.176 3.577 50 5 HHBALN O=[N+]([O-])c1cc(S(=O)(=O)Nc2nc3c(cc(F)cc3F)s2)ccc1Cl ZINC000006623207 569075114 /nfs/dbraw/zinc/07/51/14/569075114.db2.gz DASSSIBBRJKCFO-UHFFFAOYSA-N 0 2 405.791 3.937 50 5 HHBALN Cc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000007051240 569213459 /nfs/dbraw/zinc/21/34/59/569213459.db2.gz KRIGSFJIEDZELG-UHFFFAOYSA-N 0 2 411.439 3.956 50 5 HHBALN Cc1cc([N+](=O)[O-])nn1[C@H](C)c1nnc(Nc2ccn(Cc3ccccc3)n2)s1 ZINC000002731184 568804400 /nfs/dbraw/zinc/80/44/00/568804400.db2.gz UCPXSHSWAXKIGZ-CYBMUJFWSA-N 0 2 410.463 3.549 50 5 HHBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccn(Cc3cccc4ccccc43)n2)cc1 ZINC000002780793 568808306 /nfs/dbraw/zinc/80/83/06/568808306.db2.gz XBPYHWCPJHXRQX-UHFFFAOYSA-N 0 2 408.439 3.794 50 5 HHBALN Cc1nn(-c2ccc(C)cc2)c(C)c1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000012536169 568845514 /nfs/dbraw/zinc/84/55/14/568845514.db2.gz GWBCSOXFDHVRLM-UHFFFAOYSA-N 0 2 400.460 3.815 50 5 HHBALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000003339043 568883285 /nfs/dbraw/zinc/88/32/85/568883285.db2.gz YAPMPZFMMOQRIK-UHFFFAOYSA-N 0 2 419.228 3.696 50 5 HHBALN CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1 ZINC000013575311 558843979 /nfs/dbraw/zinc/84/39/79/558843979.db2.gz GLGOQMPRORJPLA-UHFFFAOYSA-N 0 2 423.447 3.753 50 5 HHBALN COc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])cc1 ZINC000018194672 560782246 /nfs/dbraw/zinc/78/22/46/560782246.db2.gz CTTQKZQSFQQCNQ-UHFFFAOYSA-N 0 2 412.423 3.635 50 5 HHBALN O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000009613491 571273840 /nfs/dbraw/zinc/27/38/40/571273840.db2.gz IACFLKLPUKOFDP-UHFFFAOYSA-N 0 2 418.452 3.814 50 5 HHBALN O=C(OCc1ccccc1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000004865436 559193844 /nfs/dbraw/zinc/19/38/44/559193844.db2.gz WNOAADIRKPTUTQ-UHFFFAOYSA-N 0 2 412.423 3.753 50 5 HHBALN O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1 ZINC000003196953 568861037 /nfs/dbraw/zinc/86/10/37/568861037.db2.gz DYBLWJRERBVZEY-UHFFFAOYSA-N 0 2 403.441 3.709 50 5 HHBALN COc1ccc(C2=NC(=O)[C@@H](CC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)S2)cc1 ZINC000009633173 571274967 /nfs/dbraw/zinc/27/49/67/571274967.db2.gz AWXPDAJPFHRIHK-OAHLLOKOSA-N 0 2 419.846 3.674 50 5 HHBALN CC[C@@H](c1nnc(Nc2ccn(Cc3ccccc3)n2)s1)n1nc([N+](=O)[O-])cc1C ZINC000002732283 568804844 /nfs/dbraw/zinc/80/48/44/568804844.db2.gz QAOBZAKQACNWFM-HNNXBMFYSA-N 0 2 424.490 3.939 50 5 HHBALN Cc1nn([C@H](C)c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)cc1[N+](=O)[O-] ZINC000002731126 568804857 /nfs/dbraw/zinc/80/48/57/568804857.db2.gz VYVKKQJQJGOQCR-CYBMUJFWSA-N 0 2 410.463 3.549 50 5 HHBALN COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)c(Cl)c1Cl ZINC000006362116 569045933 /nfs/dbraw/zinc/04/59/33/569045933.db2.gz IASLUOGPZWAWDX-UHFFFAOYSA-N 0 2 407.231 3.720 50 5 HHBALN Cc1nn(Cc2ccccc2C)c(C)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000667520 568460469 /nfs/dbraw/zinc/46/04/69/568460469.db2.gz VSUMAPLAVNMIRD-UHFFFAOYSA-N 0 2 400.460 3.566 50 5 HHBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccn(Cc3cccc4ccccc43)n2)c1 ZINC000006373299 569045348 /nfs/dbraw/zinc/04/53/48/569045348.db2.gz VDXJLVRBFXUFRB-UHFFFAOYSA-N 0 2 408.439 3.794 50 5 HHBALN COC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc21 ZINC000008871957 569390739 /nfs/dbraw/zinc/39/07/39/569390739.db2.gz ZDYISSLRXMOPQF-UHFFFAOYSA-N 0 2 424.818 3.890 50 5 HHBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nc3ccc(Br)cc3s2)cc1 ZINC000002755369 571308276 /nfs/dbraw/zinc/30/82/76/571308276.db2.gz FAJHMZHYOUUJGO-UHFFFAOYSA-N 0 2 414.262 3.768 50 5 HHBALN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc(F)ccc1OCC(F)(F)F ZINC000025509905 568773707 /nfs/dbraw/zinc/77/37/07/568773707.db2.gz YBGOGZITMHUTIW-UHFFFAOYSA-N 0 2 408.329 3.784 50 5 HHBALN O=c1nc2n(-c3ccc(Br)cc3)c3cc(Cl)ccc3cc-2c(=O)[nH]1 ZINC000002224639 569313541 /nfs/dbraw/zinc/31/35/41/569313541.db2.gz QMMVLIZOHASMMZ-UHFFFAOYSA-N 0 2 402.635 3.595 50 5 HHBALN CCOC(=O)c1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000005967287 557682790 /nfs/dbraw/zinc/68/27/90/557682790.db2.gz ISEHDJOJUJWUIA-UHFFFAOYSA-N 0 2 410.473 3.513 50 5 HHBALN CCOc1ccc(S(=O)(=O)Nc2ccc3c4c(cccc42)C(=O)N3)c([N+](=O)[O-])c1 ZINC000005150620 559253636 /nfs/dbraw/zinc/25/36/36/559253636.db2.gz KHOHAZJZAYIXMP-UHFFFAOYSA-N 0 2 413.411 3.513 50 5 HHBALN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C1O ZINC000103559574 560843223 /nfs/dbraw/zinc/84/32/23/560843223.db2.gz UXPXACRHAUOCOU-GOEBONIOSA-N 0 2 420.208 3.503 50 5 HHBALN COc1ccc(S(=O)(=O)Nc2ccc3oc(C(C)(C)C)nc3c2)c([N+](=O)[O-])c1 ZINC000032097424 525087655 /nfs/dbraw/zinc/08/76/55/525087655.db2.gz SSXGAGWXIDGFFY-UHFFFAOYSA-N 0 2 405.432 3.843 50 5 HHBALN Cc1cc([N+](=O)[O-])nn1C[C@H](C)c1nnc(Nc2ccn(Cc3ccccc3)n2)s1 ZINC000002731569 568804782 /nfs/dbraw/zinc/80/47/82/568804782.db2.gz SFCMBOSRFXGECY-ZDUSSCGKSA-N 0 2 424.490 3.743 50 5 HHBALN O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000032032482 527237490 /nfs/dbraw/zinc/23/74/90/527237490.db2.gz TURRPBSTDNYICQ-UHFFFAOYSA-N 0 2 417.468 3.638 50 5 HHBALN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C1O ZINC000103559567 560843211 /nfs/dbraw/zinc/84/32/11/560843211.db2.gz UXPXACRHAUOCOU-HOCLYGCPSA-N 0 2 420.208 3.503 50 5 HHBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2c(OCc3ccccc3)ccc3ccccc32)[nH]1 ZINC000013607235 558846440 /nfs/dbraw/zinc/84/64/40/558846440.db2.gz WRJXZZWTIBRSQV-VAWYXSNFSA-N 0 2 415.405 3.874 50 5 HHBALN COc1cc(F)c(S(=O)(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1OC ZINC000095457187 568618149 /nfs/dbraw/zinc/61/81/49/568618149.db2.gz UJWIPWLTTIYCLB-UHFFFAOYSA-N 0 2 424.328 3.571 50 5 HHBALN CC[C@@H](c1nnc(Nc2ccn(Cc3ccccc3)n2)s1)n1cc([N+](=O)[O-])cn1 ZINC000002731591 568804910 /nfs/dbraw/zinc/80/49/10/568804910.db2.gz NEFMBBBCGPXWIL-HNNXBMFYSA-N 0 2 410.463 3.631 50 5 HHBALN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C1O ZINC000101050900 560767762 /nfs/dbraw/zinc/76/77/62/560767762.db2.gz UXPXACRHAUOCOU-ZBFHGGJFSA-N 0 2 420.208 3.503 50 5 HHBALN O=[N+]([O-])c1cc(F)ccc1S(=O)(=O)Nc1ccc2nc(N3CCCC3)sc2c1 ZINC000012604838 568870845 /nfs/dbraw/zinc/87/08/45/568870845.db2.gz OHEFYEOAPIJAJF-UHFFFAOYSA-N 0 2 422.463 3.745 50 5 HHBALN CCN(CC)S(=O)(=O)c1ccc2oc(Nc3ccc([N+](=O)[O-])cc3C)nc2c1 ZINC000007778854 569309240 /nfs/dbraw/zinc/30/92/40/569309240.db2.gz YRQRXLNUAURHFW-UHFFFAOYSA-N 0 2 404.448 3.819 50 5 HHBALN COc1ccc(-c2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)c2)nn1 ZINC000009715013 571281618 /nfs/dbraw/zinc/28/16/18/571281618.db2.gz OQJBICCPBNLADR-UHFFFAOYSA-N 0 2 420.834 3.515 50 5 HHBALN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCCc1ccccc1 ZINC000230126364 568849600 /nfs/dbraw/zinc/84/96/00/568849600.db2.gz OHXXLSQCGRBCCG-NTMALXAHSA-N 0 2 423.425 3.987 50 5 HHBALN O=[N+]([O-])c1ccc2nc(NS(=O)(=O)c3ccc(OCC(F)F)cc3)sc2c1 ZINC000170617441 569248115 /nfs/dbraw/zinc/24/81/15/569248115.db2.gz LQRGOPUIUSESLJ-UHFFFAOYSA-N 0 2 415.399 3.649 50 5 HHBALN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C1O ZINC000009353587 571250697 /nfs/dbraw/zinc/25/06/97/571250697.db2.gz UXPXACRHAUOCOU-GDBMZVCRSA-N 0 2 420.208 3.503 50 5 HHBALN Cc1cc([N+](=O)[O-])nn1C[C@@H](C)c1nnc(Nc2ccn(Cc3ccccc3)n2)s1 ZINC000002731568 568804813 /nfs/dbraw/zinc/80/48/13/568804813.db2.gz SFCMBOSRFXGECY-CYBMUJFWSA-N 0 2 424.490 3.743 50 5 HHBALN COc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)c(OC)cc1Cl ZINC000015245933 568824059 /nfs/dbraw/zinc/82/40/59/568824059.db2.gz CTEBLMGJJQYOCA-UHFFFAOYSA-N 0 2 400.840 3.683 50 5 HHBALN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1nc(C(F)(F)F)n[nH]1 ZINC000013656640 558850537 /nfs/dbraw/zinc/85/05/37/558850537.db2.gz VMGMYZKRAXHYGD-UHFFFAOYSA-N 0 2 403.220 3.810 50 5 HHBALN Cc1nn([C@H](C)c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)c(C)c1[N+](=O)[O-] ZINC000002730107 568802863 /nfs/dbraw/zinc/80/28/63/568802863.db2.gz IHPNMLXXXZHORF-CQSZACIVSA-N 0 2 424.490 3.857 50 5 HHBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(OCc3c(F)cccc3Cl)c2)[nH]1 ZINC000030840469 568895192 /nfs/dbraw/zinc/89/51/92/568895192.db2.gz FLNGCIDWKHKSHW-FPLPWBNLSA-N 0 2 417.780 3.513 50 5 HHBALN CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1 ZINC000036008819 569074867 /nfs/dbraw/zinc/07/48/67/569074867.db2.gz PVZJCGCSLJJQKT-GOSISDBHSA-N 0 2 403.435 3.584 50 5 HHBALN CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)c1noc(C(C)C)c1[N+](=O)[O-] ZINC000009610808 571273647 /nfs/dbraw/zinc/27/36/47/571273647.db2.gz QOQDKALYOWLUTC-UHFFFAOYSA-N 0 2 409.420 3.708 50 5 HHBALN COc1ccc(C2=NC(=O)[C@H](CC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)S2)cc1 ZINC000009633172 571275015 /nfs/dbraw/zinc/27/50/15/571275015.db2.gz AWXPDAJPFHRIHK-HNNXBMFYSA-N 0 2 419.846 3.674 50 5 HHBALN Nc1cc(O)c([N+](=O)[O-])cc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)nc1 ZINC000170597828 569242252 /nfs/dbraw/zinc/24/22/52/569242252.db2.gz NGMQPKQAIUJIPG-UHFFFAOYSA-N 0 2 400.778 3.976 50 5 HHBALN Cc1nn([C@@H](C)c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)c(C)c1[N+](=O)[O-] ZINC000002730106 568802843 /nfs/dbraw/zinc/80/28/43/568802843.db2.gz IHPNMLXXXZHORF-AWEZNQCLSA-N 0 2 424.490 3.857 50 5 HHBALN Cc1cc([N+](=O)[O-])nn1[C@@H](C)c1nnc(Nc2ccn(Cc3ccccc3)n2)s1 ZINC000002731183 568804474 /nfs/dbraw/zinc/80/44/74/568804474.db2.gz UCPXSHSWAXKIGZ-ZDUSSCGKSA-N 0 2 410.463 3.549 50 5 HHBALN COc1cc(OC)c(NS(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc32)cc1Cl ZINC000020491904 568614719 /nfs/dbraw/zinc/61/47/19/568614719.db2.gz QUFBYAHJIWMTIS-UHFFFAOYSA-N 0 2 411.823 3.548 50 5 HHBALN O=C1c2ccc([N+](=O)[O-])c3c2c(ccc3[N+](=O)[O-])C(=O)N1c1cc(Cl)ccc1O ZINC000095470909 568626358 /nfs/dbraw/zinc/62/63/58/568626358.db2.gz VTSKURAABCNXAY-UHFFFAOYSA-N 0 2 413.729 3.816 50 5 HHBALN Cc1nn([C@@H](C)c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)cc1[N+](=O)[O-] ZINC000002731125 568804840 /nfs/dbraw/zinc/80/48/40/568804840.db2.gz VYVKKQJQJGOQCR-ZDUSSCGKSA-N 0 2 410.463 3.549 50 5 HHBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cnn(Cc3cccc4ccccc43)c2)c1 ZINC000017087896 569274649 /nfs/dbraw/zinc/27/46/49/569274649.db2.gz SUHPBLYYVPFGMX-UHFFFAOYSA-N 0 2 408.439 3.794 50 5 HHBALN COc1cc(F)c(S(=O)(=O)Nc2ccccc2OC2CCCC2)cc1[N+](=O)[O-] ZINC000328595729 569416026 /nfs/dbraw/zinc/41/60/26/569416026.db2.gz CNTDQDOKIVVAJE-UHFFFAOYSA-N 0 2 410.423 3.865 50 5 HHBALN O=Cc1ccc(Sc2nc(-c3cc(Br)ccc3O)n[nH]2)c([N+](=O)[O-])c1 ZINC000009237736 571240618 /nfs/dbraw/zinc/24/06/18/571240618.db2.gz UNQSECYZSZUFLF-UHFFFAOYSA-N 0 2 421.232 3.812 50 5 HHBALN CC[C@H](c1nnc(Nc2ccn(Cc3ccccc3)n2)s1)n1nc([N+](=O)[O-])cc1C ZINC000002732284 568804941 /nfs/dbraw/zinc/80/49/41/568804941.db2.gz QAOBZAKQACNWFM-OAHLLOKOSA-N 0 2 424.490 3.939 50 5 HHBALN COc1cccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])s2)c1 ZINC000015823015 569011000 /nfs/dbraw/zinc/01/10/00/569011000.db2.gz MFEZAFSQMLUYBP-SOFGYWHQSA-N 0 2 421.456 3.933 50 5 HHBALN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Nc1nc2cc(C(F)(F)F)ccc2[nH]1 ZINC000095453633 568615921 /nfs/dbraw/zinc/61/59/21/568615921.db2.gz KUYWRLDMCOWALY-UHFFFAOYSA-N 0 2 400.338 3.599 50 5 HHBALN O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(Nc3nccs3)c([N+](=O)[O-])c2)c1 ZINC000096190234 568703342 /nfs/dbraw/zinc/70/33/42/568703342.db2.gz XSZPPHGCTNVORG-UHFFFAOYSA-N 0 2 406.401 3.536 50 5 HHBALN CCOC(=O)c1c(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000014165758 559154421 /nfs/dbraw/zinc/15/44/21/559154421.db2.gz TWJFSYZRKYLQGM-UHFFFAOYSA-N 0 2 424.500 3.821 50 5 HHBALN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C1O ZINC000101081102 560772372 /nfs/dbraw/zinc/77/23/72/560772372.db2.gz JVJIELLRMWCJEJ-ZBFHGGJFSA-N 0 2 420.208 3.503 50 5 HHBALN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C1O ZINC000103561300 560843172 /nfs/dbraw/zinc/84/31/72/560843172.db2.gz JVJIELLRMWCJEJ-GDBMZVCRSA-N 0 2 420.208 3.503 50 5 HHBALN COc1cc2nc(C(Cl)=Cc3ccc(O)c([N+](=O)[O-])c3)[nH]c(=O)c2cc1OC ZINC000096759019 568764551 /nfs/dbraw/zinc/76/45/51/568764551.db2.gz MIPIXOXXMBHIRF-VZUCSPMQSA-N 0 2 403.778 3.703 50 5 HHBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(OCc3c(F)cccc3Cl)c2)[nH]1 ZINC000009234630 569391960 /nfs/dbraw/zinc/39/19/60/569391960.db2.gz FLNGCIDWKHKSHW-BQYQJAHWSA-N 0 2 417.780 3.513 50 5 HHBALN O=C(Nc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccco1 ZINC000032098222 527114345 /nfs/dbraw/zinc/11/43/45/527114345.db2.gz IQHDLRVCAXCYDS-UHFFFAOYSA-N 0 2 421.818 3.894 50 5 HHBALN CCOc1cc2c(cc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)O[C@H](C)C2 ZINC000012560462 568858353 /nfs/dbraw/zinc/85/83/53/568858353.db2.gz DWDQSFQXWFUSKA-SNVBAGLBSA-N 0 2 412.851 3.771 50 5 HHBALN Cc1c(Cl)cc(S(=O)(=O)Nc2cnc(-c3ccccc3)nc2)cc1[N+](=O)[O-] ZINC000012649198 568886014 /nfs/dbraw/zinc/88/60/14/568886014.db2.gz ZAGUDQTUFVQDPS-UHFFFAOYSA-N 0 2 404.835 3.814 50 5 HHBALN CCCCOC(=O)c1ccc(Nc2c3nonc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000006077970 568993004 /nfs/dbraw/zinc/99/30/04/568993004.db2.gz IPWKRIDYFOQZLL-UHFFFAOYSA-N 0 2 401.335 3.740 50 5 HHBALN O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1cc([N+](=O)[O-])ccc1O ZINC000036009212 569076290 /nfs/dbraw/zinc/07/62/90/569076290.db2.gz JBBSDZDZQVKLLG-UHFFFAOYSA-N 0 2 421.321 3.802 50 5 HHBALN O=c1[nH]c2ccccc2nc1-c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000253427443 569368469 /nfs/dbraw/zinc/36/84/69/569368469.db2.gz MKXKGFRQJPDJES-UHFFFAOYSA-N 0 2 422.422 3.711 50 5 HHBALN