smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000409183505 556634074 /nfs/dbraw/zinc/63/40/74/556634074.db2.gz UKYYTVCIAPWTLX-LICLKQGHSA-N 0 2 427.438 3.538 40 5 IHBBLN CCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1ccc(O)c([N+](=O)[O-])c1 ZINC000261362434 568733116 /nfs/dbraw/zinc/73/31/16/568733116.db2.gz CYTXHIPKRXGCIR-SFHVURJKSA-O 0 2 426.478 3.615 40 5 IHBBLN Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)c(C)c1 ZINC000408962352 556901445 /nfs/dbraw/zinc/90/14/45/556901445.db2.gz HRKMFEHFRWXABT-MFOYZWKCSA-N 0 2 427.438 3.592 40 5 IHBBLN Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000409340962 557068674 /nfs/dbraw/zinc/06/86/74/557068674.db2.gz BOCVGFOUNJWWIF-FRKPEAEDSA-N 0 2 447.856 3.937 40 5 IHBBLN Cc1ccc(NC(=O)COc2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2)cc1C ZINC000409365426 557083934 /nfs/dbraw/zinc/08/39/34/557083934.db2.gz ZMNHGKZNABETDO-UXBLZVDNSA-N 0 2 436.424 3.601 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccccc2F)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408565205 557418331 /nfs/dbraw/zinc/41/83/31/557418331.db2.gz IWPFYMJMYPYIRB-DPQOWFAMSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccccc2F)C([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408565205 557418334 /nfs/dbraw/zinc/41/83/34/557418334.db2.gz IWPFYMJMYPYIRB-DPQOWFAMSA-N 0 2 447.466 3.927 40 5 IHBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)[nH]1 ZINC000409325217 556637389 /nfs/dbraw/zinc/63/73/89/556637389.db2.gz XVTOUGBXDXLNTK-JXMROGBWSA-N 0 2 433.380 3.878 40 5 IHBBLN O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)Nc1ccc(I)cc1 ZINC000000805418 557218652 /nfs/dbraw/zinc/21/86/52/557218652.db2.gz QCBSGEHROFGJDQ-UHFFFAOYSA-N 0 2 438.630 3.654 40 5 IHBBLN CN1C[C@H](c2ccc(OCc3ccccc3)cc2)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408564425 557419270 /nfs/dbraw/zinc/41/92/70/557419270.db2.gz CTZLCAYQFSRUGT-PBXXJUDPSA-N 0 2 429.476 3.788 40 5 IHBBLN Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000059132893 569459402 /nfs/dbraw/zinc/45/94/02/569459402.db2.gz ZLOGJAICHOAKRW-UHFFFAOYSA-N 0 2 447.494 3.505 40 5 IHBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)[nH]1 ZINC000409323838 556637269 /nfs/dbraw/zinc/63/72/69/556637269.db2.gz REOYXRBXLLGNLV-XQRVVYSFSA-N 0 2 441.312 3.575 40 5 IHBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)[nH]1 ZINC000409311356 557057909 /nfs/dbraw/zinc/05/79/09/557057909.db2.gz FZVFUYLPUZSYFJ-CLTKARDFSA-N 0 2 441.312 3.575 40 5 IHBBLN O=C(Oc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1)c1cccc2ccccc21 ZINC000033388687 569243672 /nfs/dbraw/zinc/24/36/72/569243672.db2.gz KKGSJPBPUBGITL-JLHYYAGUSA-N 0 2 429.388 3.927 40 5 IHBBLN O=C([O-])CC[C@@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000408603281 193972577 /nfs/dbraw/zinc/97/25/77/193972577.db2.gz BUERPDTWXSKIMK-IBGZPJMESA-N 0 2 449.866 3.751 40 5 IHBBLN CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)c1 ZINC000409155281 556979418 /nfs/dbraw/zinc/97/94/18/556979418.db2.gz QJIGEBGMSKKSTK-LZYBPNLTSA-N 0 2 445.478 3.697 40 5 IHBBLN O=C(COc1ccccc1[N+](=O)[O-])Nc1cc(Br)c(O)c(Br)c1 ZINC000032116472 569460275 /nfs/dbraw/zinc/46/02/75/569460275.db2.gz OTEKHKSKYALJOU-UHFFFAOYSA-N 0 2 446.051 3.843 40 5 IHBBLN Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000408964414 556902201 /nfs/dbraw/zinc/90/22/01/556902201.db2.gz RKBVCNZLGZRVCE-SXGWCWSVSA-N 0 2 427.438 3.592 40 5 IHBBLN O=C(CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1cccc(Cl)c1 ZINC000408964914 556902274 /nfs/dbraw/zinc/90/22/74/556902274.db2.gz TYGGPUJAIVHKSY-CHHVJCJISA-N 0 2 433.829 3.629 40 5 IHBBLN CCOc1c(Cl)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl ZINC000408564030 557417060 /nfs/dbraw/zinc/41/70/60/557417060.db2.gz CBLXWIRGHAOWMZ-OPURJYLOSA-N 0 2 436.295 3.914 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccccc2)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408568428 557417227 /nfs/dbraw/zinc/41/72/27/557417227.db2.gz ULANDSYMAGAYTE-NIDLKEISSA-N 0 2 429.476 3.788 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccccc2)C([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408568428 557417232 /nfs/dbraw/zinc/41/72/32/557417232.db2.gz ULANDSYMAGAYTE-NIDLKEISSA-N 0 2 429.476 3.788 40 5 IHBBLN O=C([O-])CC[C@@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000408608913 557421658 /nfs/dbraw/zinc/42/16/58/557421658.db2.gz MXNQFJZSTXZFTC-IBGZPJMESA-N 0 2 449.866 3.751 40 5 IHBBLN COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OCc1c(F)cccc1Cl ZINC000032689396 556439060 /nfs/dbraw/zinc/43/90/60/556439060.db2.gz TYUISJRCWHEEKE-ALCCZGGFSA-N 0 2 447.806 3.934 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2cccc(F)c2)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408569327 557418011 /nfs/dbraw/zinc/41/80/11/557418011.db2.gz VPYJVOFVICINGI-NIDLKEISSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2cccc(F)c2)C([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408569327 557418014 /nfs/dbraw/zinc/41/80/14/557418014.db2.gz VPYJVOFVICINGI-NIDLKEISSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccccc2F)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565209 557418400 /nfs/dbraw/zinc/41/84/00/557418400.db2.gz IWPFYMJMYPYIRB-FMNCTDSISA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccccc2F)C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565209 557418405 /nfs/dbraw/zinc/41/84/05/557418405.db2.gz IWPFYMJMYPYIRB-FMNCTDSISA-N 0 2 447.466 3.927 40 5 IHBBLN CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OCC ZINC000408567795 557418429 /nfs/dbraw/zinc/41/84/29/557418429.db2.gz RISFEVHOJAEPTN-UCIDMZFESA-N 0 2 437.496 3.539 40 5 IHBBLN O=[N+]([O-])c1ccc(Sc2nc(-c3cc(Br)ccc3O)n[nH]2)c2nonc21 ZINC000408603383 557421105 /nfs/dbraw/zinc/42/11/05/557421105.db2.gz GHABSVGHGYEFEW-UHFFFAOYSA-N 0 2 435.219 3.535 40 5 IHBBLN O=C(Oc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1)c1ccc(Cl)cc1Cl ZINC000107943576 569251734 /nfs/dbraw/zinc/25/17/34/569251734.db2.gz SXYVLYJOCSIFHR-FPYGCLRLSA-N 0 2 448.218 3.668 40 5 IHBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1Oc1nc(Cl)ncc1F ZINC000409304935 556636891 /nfs/dbraw/zinc/63/68/91/556636891.db2.gz UCDOXZVXYXTVSU-HYXAFXHYSA-N 0 2 449.782 3.740 40 5 IHBBLN CCOc1c(Cl)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl ZINC000408564031 557418286 /nfs/dbraw/zinc/41/82/86/557418286.db2.gz CBLXWIRGHAOWMZ-UOXRKKOCSA-N 0 2 436.295 3.914 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2cccc(F)c2)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408569329 557418390 /nfs/dbraw/zinc/41/83/90/557418390.db2.gz VPYJVOFVICINGI-RZPHLTDDSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2cccc(F)c2)C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408569329 557418396 /nfs/dbraw/zinc/41/83/96/557418396.db2.gz VPYJVOFVICINGI-RZPHLTDDSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccc(OCc3cccc(F)c3)cc2)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408566366 557419119 /nfs/dbraw/zinc/41/91/19/557419119.db2.gz NRRFMMNDTYKTEA-QFZRFWILSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccccc2)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408568425 557417032 /nfs/dbraw/zinc/41/70/32/557417032.db2.gz ULANDSYMAGAYTE-HFRGRHLUSA-N 0 2 429.476 3.788 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccccc2)C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408568425 557417039 /nfs/dbraw/zinc/41/70/39/557417039.db2.gz ULANDSYMAGAYTE-HFRGRHLUSA-N 0 2 429.476 3.788 40 5 IHBBLN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc([N+](=O)[O-])c3O)C2=O)cc1C ZINC000408929264 556893702 /nfs/dbraw/zinc/89/37/02/556893702.db2.gz SWCRGLDFCGDQDA-CXUHLZMHSA-N 0 2 427.438 3.592 40 5 IHBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[nH]1 ZINC000409316648 557060467 /nfs/dbraw/zinc/06/04/67/557060467.db2.gz LUQUCBLUXGKSIX-ALCCZGGFSA-N 0 2 441.312 3.575 40 5 IHBBLN CN1C[C@H](c2ccc(OCc3cccc(F)c3)cc2)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408566364 557419146 /nfs/dbraw/zinc/41/91/46/557419146.db2.gz NRRFMMNDTYKTEA-PBXXJUDPSA-N 0 2 447.466 3.927 40 5 IHBBLN O=C([O-])CC[C@@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000408611589 557421904 /nfs/dbraw/zinc/42/19/04/557421904.db2.gz UCMHMTGRBHKOOL-SFHVURJKSA-N 0 2 449.866 3.751 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccccc2F)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565207 557417252 /nfs/dbraw/zinc/41/72/52/557417252.db2.gz IWPFYMJMYPYIRB-DVKBMCPXSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccccc2F)C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565207 557417257 /nfs/dbraw/zinc/41/72/57/557417257.db2.gz IWPFYMJMYPYIRB-DVKBMCPXSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccc(OCc3ccccc3)cc2)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408564424 557418327 /nfs/dbraw/zinc/41/83/27/557418327.db2.gz CTZLCAYQFSRUGT-JHMXWDHMSA-N 0 2 429.476 3.788 40 5 IHBBLN O=C([O-])CNc1nc(Nc2ccc([N+](=O)[O-])cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328982788 569584032 /nfs/dbraw/zinc/58/40/32/569584032.db2.gz HCHGZEPYCZLNQA-UHFFFAOYSA-N 0 2 449.345 4.191 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccccc2F)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408565212 555907689 /nfs/dbraw/zinc/90/76/89/555907689.db2.gz IWPFYMJMYPYIRB-MQVPCNEGSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccccc2F)C([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408565212 555907699 /nfs/dbraw/zinc/90/76/99/555907699.db2.gz IWPFYMJMYPYIRB-MQVPCNEGSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccc(F)cc2)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408563968 557417282 /nfs/dbraw/zinc/41/72/82/557417282.db2.gz BWKWHMGIXIEAQH-NIDLKEISSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccc(F)cc2)C([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408563968 557417289 /nfs/dbraw/zinc/41/72/89/557417289.db2.gz BWKWHMGIXIEAQH-NIDLKEISSA-N 0 2 447.466 3.927 40 5 IHBBLN COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OCc1ccccc1Cl ZINC000033629108 569245095 /nfs/dbraw/zinc/24/50/95/569245095.db2.gz VIQVOYYEKWCWDH-SOFGYWHQSA-N 0 2 429.816 3.795 40 5 IHBBLN O=C(NN1C(=O)S/C(=C\c2c(O)ccc3ccccc32)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000408762942 556829041 /nfs/dbraw/zinc/82/90/41/556829041.db2.gz LZGZNRNXOYSGHN-WQRHYEAKSA-N 0 2 435.417 3.835 40 5 IHBBLN CN1C[C@H](c2ccc(OCc3ccc(F)cc3)cc2)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565370 557418692 /nfs/dbraw/zinc/41/86/92/557418692.db2.gz JZEOZYJXRGHPOL-QFZRFWILSA-N 0 2 447.466 3.927 40 5 IHBBLN O=C([O-])CC[C@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000408603859 557421066 /nfs/dbraw/zinc/42/10/66/557421066.db2.gz BUERPDTWXSKIMK-LJQANCHMSA-N 0 2 449.866 3.751 40 5 IHBBLN O=C([O-])CC[C@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000408611588 557421988 /nfs/dbraw/zinc/42/19/88/557421988.db2.gz UCMHMTGRBHKOOL-GOSISDBHSA-N 0 2 449.866 3.751 40 5 IHBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000017095737 569172374 /nfs/dbraw/zinc/17/23/74/569172374.db2.gz QAUMRQYAQWGXJV-UHFFFAOYSA-N 0 2 428.382 3.595 40 5 IHBBLN CCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc3ccccc3c2O)c([N+](=O)[O-])c1 ZINC000005159031 556642926 /nfs/dbraw/zinc/64/29/26/556642926.db2.gz HQJDSFSMUIFQCH-UHFFFAOYSA-N 0 2 443.481 3.784 40 5 IHBBLN Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)c1C ZINC000409356556 556638144 /nfs/dbraw/zinc/63/81/44/556638144.db2.gz HVABIHUCOBRKDC-RQZCQDPDSA-N 0 2 427.438 3.592 40 5 IHBBLN Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)c1 ZINC000409359152 557085924 /nfs/dbraw/zinc/08/59/24/557085924.db2.gz WGKIWAPPCXJXHU-RQZCQDPDSA-N 0 2 427.438 3.592 40 5 IHBBLN CN1C[C@H](c2ccc(OCc3ccc(F)cc3)cc2)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408565371 557417627 /nfs/dbraw/zinc/41/76/27/557417627.db2.gz JZEOZYJXRGHPOL-XRODADMRSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccc(OCc3ccccc3F)cc2)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408570123 557417664 /nfs/dbraw/zinc/41/76/64/557417664.db2.gz ZLLOQTNSQCHJIC-VPHKFGTKSA-N 0 2 447.466 3.927 40 5 IHBBLN O=C(CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1ccccc1Cl ZINC000409235959 556635851 /nfs/dbraw/zinc/63/58/51/556635851.db2.gz DMNGEYHXIQISTJ-OVCLIPMQSA-N 0 2 433.829 3.629 40 5 IHBBLN CCOc1c(Cl)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl ZINC000408564029 557417642 /nfs/dbraw/zinc/41/76/42/557417642.db2.gz CBLXWIRGHAOWMZ-GCKAQTDUSA-N 0 2 436.295 3.914 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccc(F)cc2)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408563967 557417677 /nfs/dbraw/zinc/41/76/77/557417677.db2.gz BWKWHMGIXIEAQH-HFRGRHLUSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccc(F)cc2)C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408563967 557417680 /nfs/dbraw/zinc/41/76/80/557417680.db2.gz BWKWHMGIXIEAQH-HFRGRHLUSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccc(OCc3ccccc3)cc2)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408564427 557419221 /nfs/dbraw/zinc/41/92/21/557419221.db2.gz CTZLCAYQFSRUGT-XRODADMRSA-N 0 2 429.476 3.788 40 5 IHBBLN CN1C[C@H](c2ccc(OCc3ccccc3F)cc2)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408570122 557417071 /nfs/dbraw/zinc/41/70/71/557417071.db2.gz ZLLOQTNSQCHJIC-RZPHLTDDSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccc(OCc3ccccc3F)cc2)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408570121 557417389 /nfs/dbraw/zinc/41/73/89/557417389.db2.gz ZLLOQTNSQCHJIC-NIDLKEISSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccc(F)cc2)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408563971 557417045 /nfs/dbraw/zinc/41/70/45/557417045.db2.gz BWKWHMGIXIEAQH-RZPHLTDDSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccc(F)cc2)C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408563971 557417049 /nfs/dbraw/zinc/41/70/49/557417049.db2.gz BWKWHMGIXIEAQH-RZPHLTDDSA-N 0 2 447.466 3.927 40 5 IHBBLN CCOc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc1Br ZINC000014770564 557452237 /nfs/dbraw/zinc/45/22/37/557452237.db2.gz HMQVGQSIMSXELZ-UHFFFAOYSA-N 0 2 440.275 3.588 40 5 IHBBLN CCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1ccc(O)c([N+](=O)[O-])c1 ZINC000261362433 568733180 /nfs/dbraw/zinc/73/31/80/568733180.db2.gz CYTXHIPKRXGCIR-GOSISDBHSA-O 0 2 426.478 3.615 40 5 IHBBLN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cc(Br)c(O)c(Br)c1 ZINC000032116737 569460263 /nfs/dbraw/zinc/46/02/63/569460263.db2.gz ZEYLMEFMIIBPBM-UHFFFAOYSA-N 0 2 446.051 3.843 40 5 IHBBLN COc1c(Br)cc(Br)cc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-] ZINC000409309884 556636768 /nfs/dbraw/zinc/63/67/68/556636768.db2.gz NPBZIIWPYWRVAR-IHWYPQMZSA-N 0 2 447.039 3.500 40 5 IHBBLN Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)c1 ZINC000409353636 556637840 /nfs/dbraw/zinc/63/78/40/556637840.db2.gz OSVVTZOYNJAAON-RQZCQDPDSA-N 0 2 427.438 3.592 40 5 IHBBLN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000409182387 556989962 /nfs/dbraw/zinc/98/99/62/556989962.db2.gz KXNGTSHSEKJIAM-FRKPEAEDSA-N 0 2 447.856 3.937 40 5 IHBBLN CN1C[C@H](c2ccc(OCc3ccc(F)cc3)cc2)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565368 557418049 /nfs/dbraw/zinc/41/80/49/557418049.db2.gz JZEOZYJXRGHPOL-JHMXWDHMSA-N 0 2 447.466 3.927 40 5 IHBBLN COc1cc(NC(=O)c2ccccc2)c(C)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016268160 568875166 /nfs/dbraw/zinc/87/51/66/568875166.db2.gz DPFVDYWTHCTIQT-UHFFFAOYSA-N 0 2 441.465 3.965 40 5 IHBBLN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013677457 556710530 /nfs/dbraw/zinc/71/05/30/556710530.db2.gz CWLIQBSMBNHKTI-UHFFFAOYSA-N 0 2 433.467 3.718 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccccc2)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408568433 557418896 /nfs/dbraw/zinc/41/88/96/557418896.db2.gz ULANDSYMAGAYTE-VPHKFGTKSA-N 0 2 429.476 3.788 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccccc2)C([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408568433 557418904 /nfs/dbraw/zinc/41/89/04/557418904.db2.gz ULANDSYMAGAYTE-VPHKFGTKSA-N 0 2 429.476 3.788 40 5 IHBBLN CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OCC ZINC000408567796 557419172 /nfs/dbraw/zinc/41/91/72/557419172.db2.gz RISFEVHOJAEPTN-ZFIHGSKBSA-N 0 2 437.496 3.539 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccc(F)cc2)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408563973 557419261 /nfs/dbraw/zinc/41/92/61/557419261.db2.gz BWKWHMGIXIEAQH-VPHKFGTKSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccc(F)cc2)C([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408563973 557419264 /nfs/dbraw/zinc/41/92/64/557419264.db2.gz BWKWHMGIXIEAQH-VPHKFGTKSA-N 0 2 447.466 3.927 40 5 IHBBLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1 ZINC000225636283 557755002 /nfs/dbraw/zinc/75/50/02/557755002.db2.gz KEIPCAICARMSSG-UHFFFAOYSA-N 0 2 439.515 3.721 40 5 IHBBLN O=C(CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1ccc(Cl)cc1 ZINC000408961414 556626767 /nfs/dbraw/zinc/62/67/67/556626767.db2.gz CBCZEAYUHZAOKX-NVNXTCNLSA-N 0 2 433.829 3.629 40 5 IHBBLN CN1C[C@H](c2ccc(OCc3ccccc3F)cc2)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408570120 557417578 /nfs/dbraw/zinc/41/75/78/557417578.db2.gz ZLLOQTNSQCHJIC-HFRGRHLUSA-N 0 2 447.466 3.927 40 5 IHBBLN Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)c(C)c1 ZINC000409372592 556638612 /nfs/dbraw/zinc/63/86/12/556638612.db2.gz FJXBLVBROHSLFR-RQZCQDPDSA-N 0 2 441.465 3.901 40 5 IHBBLN O=C(CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O)Nc1ccccc1Cl ZINC000409245868 557027601 /nfs/dbraw/zinc/02/76/01/557027601.db2.gz ACUAKKZLDNRIGQ-RIYZIHGNSA-N 0 2 433.829 3.629 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2cccc(F)c2)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408569326 557417414 /nfs/dbraw/zinc/41/74/14/557417414.db2.gz VPYJVOFVICINGI-HFRGRHLUSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2cccc(F)c2)C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408569326 557417416 /nfs/dbraw/zinc/41/74/16/557417416.db2.gz VPYJVOFVICINGI-HFRGRHLUSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccc(OCc3ccccc3)cc2)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408564426 557418010 /nfs/dbraw/zinc/41/80/10/557418010.db2.gz CTZLCAYQFSRUGT-QFZRFWILSA-N 0 2 429.476 3.788 40 5 IHBBLN CN1C[C@H](c2ccc(OCc3cccc(F)c3)cc2)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408566360 557418102 /nfs/dbraw/zinc/41/81/02/557418102.db2.gz NRRFMMNDTYKTEA-JHMXWDHMSA-N 0 2 447.466 3.927 40 5 IHBBLN CCOc1c(Cl)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl ZINC000408564028 557418305 /nfs/dbraw/zinc/41/83/05/557418305.db2.gz CBLXWIRGHAOWMZ-FOPRYUNUSA-N 0 2 436.295 3.914 40 5 IHBBLN COc1cc(NC(=O)c2ccccc2)c(C)cc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000016268163 568875144 /nfs/dbraw/zinc/87/51/44/568875144.db2.gz ZKHSKMJABIOKKC-UHFFFAOYSA-N 0 2 441.465 3.965 40 5 IHBBLN CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1-c1ccccc1Cl ZINC000409172978 556633055 /nfs/dbraw/zinc/63/30/55/556633055.db2.gz GYLRHBIRIMVXOV-UHFFFAOYSA-N 0 2 433.877 3.963 40 5 IHBBLN O=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 ZINC000205656958 556825749 /nfs/dbraw/zinc/82/57/49/556825749.db2.gz FPBQQRCCJQJXSB-AYSLTRBKSA-N 0 2 434.813 3.919 40 5 IHBBLN CN1C[C@H](c2ccc(OCc3cccc(F)c3)cc2)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408566368 557417347 /nfs/dbraw/zinc/41/73/47/557417347.db2.gz NRRFMMNDTYKTEA-XRODADMRSA-N 0 2 447.466 3.927 40 5 IHBBLN CN1C[C@H](c2ccc(OCc3ccc(F)cc3)cc2)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408565369 557417410 /nfs/dbraw/zinc/41/74/10/557417410.db2.gz JZEOZYJXRGHPOL-PBXXJUDPSA-N 0 2 447.466 3.927 40 5 IHBBLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000032119136 569460307 /nfs/dbraw/zinc/46/03/07/569460307.db2.gz DASWQYAFEPVWML-UHFFFAOYSA-N 0 2 431.213 3.642 40 5 IHBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000017095738 569172847 /nfs/dbraw/zinc/17/28/47/569172847.db2.gz XCLBASBELXKDIB-UHFFFAOYSA-N 0 2 428.382 3.595 40 5 IHBBLN O=C([O-])CC[C@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000408608916 557421675 /nfs/dbraw/zinc/42/16/75/557421675.db2.gz MXNQFJZSTXZFTC-LJQANCHMSA-N 0 2 449.866 3.751 40 5 IHBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cc(Br)ccc1Cl ZINC000016385821 568885781 /nfs/dbraw/zinc/88/57/81/568885781.db2.gz HNDSBIOXICAUSQ-UHFFFAOYSA-N 0 2 430.667 3.843 40 5 IHBBLN O=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O)Nc1ccccc1Cl ZINC000409254075 556635818 /nfs/dbraw/zinc/63/58/18/556635818.db2.gz WLBFQDFNGGXSKD-OVCLIPMQSA-N 0 2 433.829 3.629 40 5 IHBBLN CCCOc1c(Br)cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OCC ZINC000409318294 556636908 /nfs/dbraw/zinc/63/69/08/556636908.db2.gz VKTHWPSTQUCWRC-AATRIKPKSA-N 0 2 440.250 3.916 40 5 IHBBLN CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OCC ZINC000408567792 557417399 /nfs/dbraw/zinc/41/73/99/557417399.db2.gz RISFEVHOJAEPTN-STCFVSJZSA-N 0 2 437.496 3.539 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccccc2)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408568431 557418365 /nfs/dbraw/zinc/41/83/65/557418365.db2.gz ULANDSYMAGAYTE-RZPHLTDDSA-N 0 2 429.476 3.788 40 5 IHBBLN CN1C[C@H](c2ccccc2OCc2ccccc2)C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408568431 557418373 /nfs/dbraw/zinc/41/83/73/557418373.db2.gz ULANDSYMAGAYTE-RZPHLTDDSA-N 0 2 429.476 3.788 40 5 IHBBLN O=C(/C=C\c1cccc([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000033345800 556562376 /nfs/dbraw/zinc/56/23/76/556562376.db2.gz FTGMZDILPXDMNQ-WTKPLQERSA-N 0 2 430.467 3.504 40 5 IHBBLN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])ccc3O)C2=O)cc1C ZINC000408928991 556623291 /nfs/dbraw/zinc/62/32/91/556623291.db2.gz NRDQNIWZSOPSNW-RQZCQDPDSA-N 0 2 427.438 3.592 40 5 IHBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OCC ZINC000409317586 556636963 /nfs/dbraw/zinc/63/69/63/556636963.db2.gz QLICSYRRJYTPGB-WAYWQWQTSA-N 0 2 426.223 3.526 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