smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c(CC[N+](C)(C)[O-])c2ccc3cc4c(cc3c2c(OC)c1OC)OCO4 ZINC000014765617 717110675 /nfs/dbraw/zinc/11/06/75/717110675.db2.gz LIMXAFQZWWYQRC-UHFFFAOYSA-N 0 0 399.443 3.864 1 5 GHBFRN CC[C@H]1C[N@+]2([O-])CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000253754561 717168326 /nfs/dbraw/zinc/16/83/26/717168326.db2.gz NLSMUKLVXQHTTD-SUOWKGFCSA-N 0 0 384.476 3.829 1 5 GHBFRN CC[C@]12CCC[N@@+]3([O-])CC[C@@]4(c5ccccc5N=C4[C@@](Cl)(C(=O)OC)C1)[C@H]23 ZINC000299809088 717180250 /nfs/dbraw/zinc/18/02/50/717180250.db2.gz YPPCMYNDPGBUJI-CCCKFAPSSA-N 0 0 388.895 3.842 1 5 GHBFRN O=[N+]([O-])c1ccc2c(c1)ncnc2Nc1cccc(I)c1 ZINC000003815357 204019670 /nfs/dbraw/zinc/01/96/70/204019670.db2.gz FFODKADEKHPVKK-UHFFFAOYSA-N 0 0 392.156 3.886 1 5 GHBFRN CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccsc4)cc3c(=O)c2c1 ZINC000034842270 204977663 /nfs/dbraw/zinc/97/76/63/204977663.db2.gz SOMXERKTVVUGIZ-UHFFFAOYSA-N 0 0 382.466 3.848 1 5 GHBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2cccs2)c2c[nH]nc2N1 ZINC000064447622 205190990 /nfs/dbraw/zinc/19/09/90/205190990.db2.gz SNSUWROLNSMLDF-INIZCTEOSA-N 0 0 381.417 3.850 1 5 GHBFRN COc1ccc2c(c1)c1cc(O)c(OC)cc1c1c2[C@H](O)[C@@H]2CCC[N+]2([O-])C1 ZINC000014824825 204544109 /nfs/dbraw/zinc/54/41/09/204544109.db2.gz KYCJLNMNKCNMOB-FQCMXHLOSA-N 0 0 381.428 3.740 1 5 biogenic,in-vitro GHBFRN CCCOc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc([N+](=O)[O-])s3)O2)cc1 ZINC000073196310 205355769 /nfs/dbraw/zinc/35/57/69/205355769.db2.gz LSUITYHXXLCUTJ-QGZVFWFLSA-N 0 0 375.406 3.684 1 5 GHBFRN O=C(NCCO)c1cc2c3ccccc3[nH]c2c2cc(Br)ccc12 ZINC000073129520 205356029 /nfs/dbraw/zinc/35/60/29/205356029.db2.gz STOZRKAVIYTVMX-UHFFFAOYSA-N 0 0 383.245 3.959 1 5 GHBFRN Cc1ccccc1NC(=S)Nn1c(-c2ccc([N+](=O)[O-])cc2)c[nH]c1=S ZINC000098082213 205600462 /nfs/dbraw/zinc/60/04/62/205600462.db2.gz RMBKVCBDUDQGKL-UHFFFAOYSA-N 0 0 385.474 3.996 1 5 GHBFRN CC(C)=CCc1c2c(c3oc4c(O)cccc4c(=O)c3c1O)C[C@@H](C(C)(C)O)O2 ZINC000014610222 291131083 /nfs/dbraw/zinc/13/10/83/291131083.db2.gz STZQZHINUHDXTE-INIZCTEOSA-N 0 0 396.439 3.941 1 5 biogenic,in-vitro GHBFRN COc1ccc2c(c1)oc(-c1ccc([N+](=O)[O-])cc1)c(Cn1ccnc1)c2=O ZINC000036088213 205005016 /nfs/dbraw/zinc/00/50/16/205005016.db2.gz DTEZOESXMOWJRN-UHFFFAOYSA-N 0 0 377.356 3.622 1 5 in-vivo GHBFRN O=C(NC[C@@H](c1ccccc1)n1ccnc1)c1cc2cc([N+](=O)[O-])ccc2o1 ZINC000053312592 205134525 /nfs/dbraw/zinc/13/45/25/205134525.db2.gz POHISOOOOXJVGV-KRWDZBQOSA-N 0 0 376.372 3.557 1 5 GHBFRN CCCOC(=O)c1c(=O)nc2c3cccc4c3c(ccc4N3CCSCC3)c1-2 ZINC000095593177 136182501 /nfs/dbraw/zinc/18/25/01/136182501.db2.gz PMNMMXASLCMZRP-UHFFFAOYSA-N 0 0 392.480 3.849 1 5 GHBFRN CCCC/C=C\CCCCC[C@H](O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000219814699 717161356 /nfs/dbraw/zinc/16/13/56/717161356.db2.gz JPNOKZQZVLXQNC-VXOKQSJXSA-O 0 0 386.553 3.527 1 5 in-vitro GHBFRN CCOC(=O)C1=C(C)NC(=S)N(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013726821 204509074 /nfs/dbraw/zinc/50/90/74/204509074.db2.gz UJPHXNFMWVCEBX-SXWSKBOKSA-N 0 0 393.421 3.660 1 5 GHBFRN CNC(=S)C1=CC(C(F)(F)F)(C(F)(F)F)Oc2ccc([N+](=O)[O-])cc21 ZINC000026398604 204843833 /nfs/dbraw/zinc/84/38/33/204843833.db2.gz YCENYDJESABRIW-UHFFFAOYSA-N 0 0 386.273 3.781 1 5 GHBFRN COc1cccc2c(=O)c3cc(Cl)cc(C(=O)Nc4cccnc4)c3[nH]c12 ZINC000049055734 205125736 /nfs/dbraw/zinc/12/57/36/205125736.db2.gz OACIHMFSNUGJSV-UHFFFAOYSA-N 0 0 379.803 3.991 1 5 GHBFRN CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cccc([N+](=O)[O-])c23)C1(C)C ZINC000014975840 204549160 /nfs/dbraw/zinc/54/91/60/204549160.db2.gz CZHOXYKXIPYLJS-UHFFFAOYSA-N 0 0 399.491 3.747 1 5 GHBFRN O=C(Nc1ccncc1)C(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000045347905 205095186 /nfs/dbraw/zinc/09/51/86/205095186.db2.gz WKINMCZMZMUBOO-UHFFFAOYSA-N 0 0 386.367 3.755 1 5 GHBFRN COc1cc(O)c2c(c1)oc1c(cc3c4c(c(O)cc(O)c41)OC3(C)C)c2=O ZINC000049089589 205125157 /nfs/dbraw/zinc/12/51/57/205125157.db2.gz NNYSRZZINKAKJR-UHFFFAOYSA-N 0 0 380.352 3.852 1 5 GHBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2CN2CN(C)C[C@@H]2C1 ZINC000072112125 205305010 /nfs/dbraw/zinc/30/50/10/205305010.db2.gz LCNKZEVXJZEBPH-AWEZNQCLSA-N 0 0 378.472 3.648 1 5 GHBFRN O=[N+]([O-])c1ccc(NCn2nc(-c3ccc4c(c3)OCCO4)oc2=S)cc1 ZINC000096935203 205578335 /nfs/dbraw/zinc/57/83/35/205578335.db2.gz JCCMXAQGSQTRHR-UHFFFAOYSA-N 0 0 386.389 3.622 1 5 GHBFRN CC[C@H]1C[N+]2([O-])CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000026840094 717114164 /nfs/dbraw/zinc/11/41/64/717114164.db2.gz NLSMUKLVXQHTTD-YUYIACDASA-N 0 0 384.476 3.829 1 5 GHBFRN O=[N+]([O-])c1ccc([C@@H]2NC(=S)N[C@H]3c4cc([N+](=O)[O-])ccc4CCC[C@H]23)cc1 ZINC000006536206 204182642 /nfs/dbraw/zinc/18/26/42/204182642.db2.gz VUXCFQZRWRCNSK-BPQIPLTHSA-N 0 0 398.444 3.716 1 5 GHBFRN CC(=O)N1N=C(Nc2nc3ccc([N+](=O)[O-])cc3s2)C[C@@H]1c1ccc(O)cc1 ZINC000045255633 205093664 /nfs/dbraw/zinc/09/36/64/205093664.db2.gz RYUSKHAVBCFJDB-OAHLLOKOSA-N 0 0 397.416 3.629 1 5 GHBFRN COc1cccc(F)c1-c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 ZINC000045319002 205094281 /nfs/dbraw/zinc/09/42/81/205094281.db2.gz NKAULLJIIRVHQS-HNNXBMFYSA-N 0 0 399.378 3.584 1 5 GHBFRN CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000064637935 205192160 /nfs/dbraw/zinc/19/21/60/205192160.db2.gz IRZAZQUNFAYEJN-QGZVFWFLSA-N 0 0 383.404 3.900 1 5 GHBFRN Cn1c([N+](=O)[O-])cnc1[C@H](O)c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O ZINC000029477567 204891095 /nfs/dbraw/zinc/89/10/95/204891095.db2.gz ZMAILMAHUAIISP-GKIIRVOLSA-N 0 0 383.448 3.583 1 5 GHBFRN Nc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)c2nc3ccccc3[nH]2)cc1 ZINC000005545783 204138274 /nfs/dbraw/zinc/13/82/74/204138274.db2.gz VVLMOCPBCDHIQY-MOSHPQCFSA-N 0 0 399.410 3.981 1 5 GHBFRN CC[C@]12CCC[N+]3([O-])CC[C@@]4(c5ccccc5N=C4[C@@](Cl)(C(=O)OC)C1)[C@H]23 ZINC000040380302 205063019 /nfs/dbraw/zinc/06/30/19/205063019.db2.gz YPPCMYNDPGBUJI-HVHWJMRMSA-N 0 0 388.895 3.842 1 5 GHBFRN O=c1c2ccc3ccccc3c2oc2cc(OC[C@@H]3CO3)cc(OC[C@H]3CO3)c21 ZINC000045385079 205095903 /nfs/dbraw/zinc/09/59/03/205095903.db2.gz BHVDSBABVCNPTK-HZPDHXFCSA-N 0 0 390.391 3.655 1 5 GHBFRN COc1ccc2c(c1)c1cc(O)c(OC)cc1c1c2[C@@H](O)[C@@H]2CCC[N+]2([O-])C1 ZINC000014824819 291133304 /nfs/dbraw/zinc/13/33/04/291133304.db2.gz KYCJLNMNKCNMOB-OFSKKJKASA-N 0 0 381.428 3.740 1 5 biogenic,in-vitro GHBFRN O=c1c2ccc3ccccc3c2oc2cc(OC[C@@H]3CO3)cc(OC[C@@H]3CO3)c21 ZINC000045385074 205096430 /nfs/dbraw/zinc/09/64/30/205096430.db2.gz BHVDSBABVCNPTK-CVEARBPZSA-N 0 0 390.391 3.655 1 5 GHBFRN COc1cc(CC[N+](C)(C)[O-])c2c(c1OC)[C@H]1C=C(OC)C(OC)=C[C@H]1C=C2 ZINC000040864997 205073712 /nfs/dbraw/zinc/07/37/12/205073712.db2.gz SYSITYAUYXVPFI-PBHICJAKSA-N 0 0 387.476 3.621 1 5 GHBFRN Cc1cc(=O)oc2cc(N3C(=O)CS[C@@H]3c3cccc([N+](=O)[O-])c3)ccc12 ZINC000049722625 205129872 /nfs/dbraw/zinc/12/98/72/205129872.db2.gz KODQXMWZTUQUKO-LJQANCHMSA-N 0 0 382.397 3.788 1 5 GHBFRN COc1ccc(-c2nc3cc(S(N)(=O)=O)cc4oc5ccccc5n2c34)cc1 ZINC000095587893 205500593 /nfs/dbraw/zinc/50/05/93/205500593.db2.gz KHTXDXWWZKIZAB-UHFFFAOYSA-N 0 0 393.424 3.557 1 5 GHBFRN CC[C@H]1CC[C@H](OC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000101055865 205615479 /nfs/dbraw/zinc/61/54/79/205615479.db2.gz VMAFDRIMEKGECP-RPVQJOFSSA-N 0 0 387.436 3.735 1 5 GHBFRN COc1cc(NC(=O)/C=C/c2c(Cl)cccc2[N+](=O)[O-])cc(OC)c1OC ZINC000169312380 205825626 /nfs/dbraw/zinc/82/56/26/205825626.db2.gz LSIXTFOHAVNAHI-BQYQJAHWSA-N 0 0 392.795 3.926 1 5 GHBFRN CC(=O)c1ccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)cc1 ZINC000045316797 205094290 /nfs/dbraw/zinc/09/42/90/205094290.db2.gz MNMUWGOBGAJWOQ-IBGZPJMESA-N 0 0 393.399 3.639 1 5 GHBFRN O=[N+]([O-])c1cn(C[C@H](O)c2ccc(Cl)cc2Cl)c(Br)n1 ZINC000066076678 205240373 /nfs/dbraw/zinc/24/03/73/205240373.db2.gz AFCBAEYVYZLCQC-VIFPVBQESA-N 0 0 381.013 3.594 1 5 GHBFRN CC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)O[C@H]1c1ccc([N+](=O)[O-])s1 ZINC000073195722 205355448 /nfs/dbraw/zinc/35/54/48/205355448.db2.gz VWAVXLLFKHFOAL-AWEZNQCLSA-N 0 0 385.323 3.914 1 5 GHBFRN Cc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1Cl ZINC000095589405 136182366 /nfs/dbraw/zinc/18/23/66/136182366.db2.gz CAKDOAZUWFITOS-UHFFFAOYSA-N 0 0 388.855 3.561 1 5 GHBFRN Cc1cccc2c(CC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)cc(=O)oc12 ZINC000071335143 205283804 /nfs/dbraw/zinc/28/38/04/205283804.db2.gz LJZDFPCDMUKWOX-UHFFFAOYSA-N 0 0 395.396 3.801 1 5 GHBFRN O=C(Nc1ccccc1)c1nn(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12 ZINC000072177225 205316976 /nfs/dbraw/zinc/31/69/76/205316976.db2.gz ZGZVMXAPGNVGRL-UHFFFAOYSA-N 0 0 386.367 3.885 1 5 GHBFRN COc1cccc(-c2nc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)co2)c1 ZINC000072185272 136167636 /nfs/dbraw/zinc/16/76/36/136167636.db2.gz YNZDQAKTWJSEMT-UHFFFAOYSA-N 0 0 394.431 3.581 1 5 GHBFRN O=C(Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc2ccccc2c1O ZINC000169323619 136197099 /nfs/dbraw/zinc/19/70/99/136197099.db2.gz GGCVQMUSUJZNIJ-UHFFFAOYSA-N 0 0 393.399 3.543 1 5 GHBFRN Cn1c([N+](=O)[O-])cnc1[C@H](O)c1cc(C2C3CC4CC(C3)CC2C4)ccc1O ZINC000029472906 221693710 /nfs/dbraw/zinc/69/37/10/221693710.db2.gz IJBWZLKLPSKEQH-FQOBWSQHSA-N 0 0 383.448 3.655 1 5 GHBFRN C[N+](C)([O-])CCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34 ZINC000028818007 717115916 /nfs/dbraw/zinc/11/59/16/717115916.db2.gz SHWNWQHZSOVWHX-UHFFFAOYSA-N 0 0 390.464 3.895 1 5 GHBFRN CCCC/C=C\CCCCC[C@@H](O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000219814766 717161317 /nfs/dbraw/zinc/16/13/17/717161317.db2.gz JPNOKZQZVLXQNC-FAPWYTRCSA-O 0 0 386.553 3.527 1 5 in-vitro GHBFRN CC[C@]12CCC[N@+]3([O-])CC[C@@]4(c5ccccc5N=C4[C@@](Cl)(C(=O)OC)C1)[C@H]23 ZINC000299809089 717180399 /nfs/dbraw/zinc/18/03/99/717180399.db2.gz YPPCMYNDPGBUJI-ZUTPNKNVSA-N 0 0 388.895 3.842 1 5 GHBFRN COc1ccc(CNc2ncnc3cc(N(C)C)c([N+](=O)[O-])cc32)cc1Cl ZINC000040980306 205077194 /nfs/dbraw/zinc/07/71/94/205077194.db2.gz UGUQXDRMBVVENM-UHFFFAOYSA-N 0 0 387.827 3.878 1 5 GHBFRN Cc1nc2c(ccc3c2[C@H](c2cccc([N+](=O)[O-])c2)C2C(=O)OC=C2N3)s1 ZINC000073157606 205355495 /nfs/dbraw/zinc/35/54/95/205355495.db2.gz YAIRLEHVQRAOLB-HNNXBMFYSA-N 0 0 379.397 3.881 1 5 GHBFRN COc1ccc(Cn2c3c(nc4ccccn43)c3ccccc3c2=O)c(OC)c1 ZINC000103232324 205643334 /nfs/dbraw/zinc/64/33/34/205643334.db2.gz BNZBYTCUQLMPJK-UHFFFAOYSA-N 0 0 385.423 3.868 1 5 GHBFRN O=C(Nc1nnc(-c2nc3ccc4ccccc4c3oc2=O)o1)c1ccccc1 ZINC000073223750 222268998 /nfs/dbraw/zinc/26/89/98/222268998.db2.gz CRMRWPITKDWNEV-UHFFFAOYSA-N 0 0 384.351 3.644 1 5 GHBFRN CC(C)=CCc1c2c(c(O)c3c(=O)c4cc(O)ccc4oc13)C[C@@H](C(C)(C)O)O2 ZINC000014610216 291131197 /nfs/dbraw/zinc/13/11/97/291131197.db2.gz PMCGDAQXOZHJMW-KRWDZBQOSA-N 0 0 396.439 3.941 1 5 biogenic,in-vitro GHBFRN CCOC(=O)c1sc2c(c1C)c(-c1cccc([N+](=O)[O-])c1)nn(CC)c2=O ZINC000001663336 206388395 /nfs/dbraw/zinc/38/83/95/206388395.db2.gz KQGNTSRCGCOTAJ-UHFFFAOYSA-N 0 0 387.417 3.538 1 5 GHBFRN O=C(NCc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1)c1ccccc1 ZINC000028957238 207352606 /nfs/dbraw/zinc/35/26/06/207352606.db2.gz BLWCNECTRBDTAC-UHFFFAOYSA-N 0 0 388.383 3.779 1 5 GHBFRN COc1cc(/C=C/c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1OC ZINC000096284425 208303023 /nfs/dbraw/zinc/30/30/23/208303023.db2.gz NGCAUSATIANLHG-RUDMXATFSA-N 0 0 383.360 3.841 1 5 GHBFRN O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1[C@@H](CO)CC3 ZINC000014945595 207033935 /nfs/dbraw/zinc/03/39/35/207033935.db2.gz YPDLMDMBCACZDE-GFCCVEGCSA-N 0 0 395.418 3.792 1 5 GHBFRN O=Cc1c[nH]c2c1ccc1c3ccccc3n(CCCCn3cc(CO)nn3)c12 ZINC000073199213 208034872 /nfs/dbraw/zinc/03/48/72/208034872.db2.gz LEKFNUHVYFCLDC-UHFFFAOYSA-N 0 0 387.443 3.653 1 5 GHBFRN Cc1c(-c2coc(-c3ccc([N+](=O)[O-])cc3)n2)c(=O)n(-c2ccccc2)n1C ZINC000001632333 206387569 /nfs/dbraw/zinc/38/75/69/206387569.db2.gz WCRZHXZHTYGTPT-UHFFFAOYSA-N 0 0 376.372 3.715 1 5 GHBFRN O=[N+]([O-])c1ccc([C@H]2NC(=S)N[C@H]3c4cc([N+](=O)[O-])ccc4CCC[C@@H]32)cc1 ZINC000006536130 206654652 /nfs/dbraw/zinc/65/46/52/206654652.db2.gz VUXCFQZRWRCNSK-KBAYOESNSA-N 0 0 398.444 3.716 1 5 GHBFRN CCOC(=O)c1nc(=O)c2cc3cc(OCc4ccccc4)ccc3[nH]c-2n1 ZINC000026641602 207318337 /nfs/dbraw/zinc/31/83/37/207318337.db2.gz DGCYIHNIAVFSBW-UHFFFAOYSA-N 0 0 375.384 3.639 1 5 GHBFRN COc1ccc2[nH]c3c(c2c1)c1ccccc1c(=O)n3C(=O)n1nc(C)cc1C ZINC000098084161 208367206 /nfs/dbraw/zinc/36/72/06/208367206.db2.gz XTKUCWBHHXNLFS-UHFFFAOYSA-N 0 0 386.411 3.974 1 5 GHBFRN CN(Cc1cc(=O)oc2ccc3ccccc3c12)Cc1nc2ccccc2c(=O)[nH]1 ZINC000021916578 207242454 /nfs/dbraw/zinc/24/24/54/207242454.db2.gz PZLYCRUCAFXZGG-UHFFFAOYSA-N 0 0 397.434 3.815 3 5 GHBFRN Cn1c([N+](=O)[O-])cnc1[C@@H](O)c1cccc(C23CC4CC(CC(C4)C2)C3)c1O ZINC000029478151 207363479 /nfs/dbraw/zinc/36/34/79/207363479.db2.gz WIOREJGGOLGIIO-IURMSMQVSA-N 0 0 383.448 3.583 1 5 GHBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(F)c(F)c3)cc1)C2 ZINC000045317040 207654314 /nfs/dbraw/zinc/65/43/14/207654314.db2.gz YOUDFZQEBQBCAQ-HNNXBMFYSA-N 0 0 387.342 3.714 1 5 GHBFRN 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O=[N+]([O-])c1ccc(OCc2nc(=S)nc3oc(-c4ccccc4)nn32)cc1 ZINC000103176877 211421473 /nfs/dbraw/zinc/42/14/73/211421473.db2.gz NPEBXWTUPJVSLU-UHFFFAOYSA-N 0 0 381.373 3.601 1 5 GHBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2CN2CC(=O)C[C@@H]2C1 ZINC000095556408 211277587 /nfs/dbraw/zinc/27/75/87/211277587.db2.gz RUJUHVSHJWULLG-CYBMUJFWSA-N 0 0 377.440 3.718 1 5 GHBFRN Cc1nc2c(ccc3c2[C@@H](c2ccc([N+](=O)[O-])cc2)C2C(=O)OC=C2N3)s1 ZINC000073157621 211124919 /nfs/dbraw/zinc/12/49/19/211124919.db2.gz YDIXDTUCJGTEJV-OAHLLOKOSA-N 0 0 379.397 3.881 1 5 GHBFRN Cc1ncc([N+](=O)[O-])n1C[C@H](C)OC(=O)/C=C/c1ccc(Br)cc1 ZINC000072175187 211082100 /nfs/dbraw/zinc/08/21/00/211082100.db2.gz WSLATOYWBPWNIP-BWNDKRECSA-N 0 0 394.225 3.507 1 5 GHBFRN COc1cc(NS(C)(=O)=O)ccc1Nc1cc2cncnc2c2ccccc12 ZINC000066075574 211000029 /nfs/dbraw/zinc/00/00/29/211000029.db2.gz MRMLPGMVUJUZOE-UHFFFAOYSA-N 0 0 394.456 3.907 1 5 GHBFRN Cc1cc(=O)[nH]c2cc(N3C(=O)CS[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc12 ZINC000096905458 211351425 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CCn1c2cc(OC(C)=O)ccc2c2[nH]c3cc(OC(C)=O)ccc3c2c1=O ZINC000001636367 209335399 /nfs/dbraw/zinc/33/53/99/209335399.db2.gz CYUNOUQHNSMKSV-UHFFFAOYSA-N 0 0 378.384 3.507 1 5 GHBFRN CCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1 ZINC000028457938 209242839 /nfs/dbraw/zinc/24/28/39/209242839.db2.gz NXFKIAJSLLCRTH-UHFFFAOYSA-N 0 0 382.332 3.532 1 5 GHBFRN COc1ccc(OC(=O)c2ccccc2)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c1 ZINC000095559913 211276998 /nfs/dbraw/zinc/27/69/98/211276998.db2.gz WLPNPNPOOAPONF-UHFFFAOYSA-N 0 0 399.384 3.531 1 5 GHBFRN O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1ccncc1F ZINC000026743571 210506347 /nfs/dbraw/zinc/50/63/47/210506347.db2.gz TYDCSBIODGKAMY-UHFFFAOYSA-N 0 0 395.272 3.586 1 5 GHBFRN O=c1nc(N2CCC(F)(F)CC2)sc2c1cc(C(F)(F)F)cc2[N+](=O)[O-] ZINC000095577552 136182208 /nfs/dbraw/zinc/18/22/08/136182208.db2.gz HHUAZBHVEXCHBT-UHFFFAOYSA-N 0 0 395.309 3.819 1 5 GHBFRN O=C1NC(=O)c2c1c1c3ccccc3n(CCCO)c1c1ccc3cc[nH]c3c21 ZINC000013535046 210064533 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O=[N+]([O-])c1cn(C[C@@H](O)c2ccc(Cl)cc2Cl)c(Br)n1 ZINC000066076677 211000243 /nfs/dbraw/zinc/00/02/43/211000243.db2.gz AFCBAEYVYZLCQC-SECBINFHSA-N 0 0 381.013 3.594 1 5 GHBFRN CCC(CC)Nc1ccc([C@H](CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000015937489 210179718 /nfs/dbraw/zinc/17/97/18/210179718.db2.gz GTJCPILQGCYFQM-SFHVURJKSA-N 0 0 398.463 3.542 3 5 GHBFRN O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CC[C@H]3CO ZINC000014945598 210131804 /nfs/dbraw/zinc/13/18/04/210131804.db2.gz OELQUMLEFCYDQY-NSHDSACASA-N 0 0 395.418 3.792 1 5 GHBFRN CC1(C)[C@@H]([N+](=O)[O-])[C@H](c2ccc(F)cc2)N[C@@H](c2ccc(F)cc2)[C@@H]1[N+](=O)[O-] ZINC000013132571 210053353 /nfs/dbraw/zinc/05/33/53/210053353.db2.gz OLWNCVCXQCBLHB-XSLAGTTESA-N 0 0 391.374 3.667 1 5 GHBFRN CCCC/C=C\CCCCC[C@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000219814573 717161443 /nfs/dbraw/zinc/16/14/43/717161443.db2.gz JPNOKZQZVLXQNC-IDPBEMBBSA-O 0 0 386.553 3.527 1 5 in-vitro GHBFRN COC(=O)[C@@H](c1ccc2c(c1)OCO2)c1c2ccccc2[n+]([O-])c2ccccc21 ZINC000026818818 221647828 /nfs/dbraw/zinc/64/78/28/221647828.db2.gz YBEOAYIBFDLFOR-NRFANRHFSA-N 0 0 387.391 3.660 1 5 GHBFRN O=[N+]([O-])c1cn(C[C@H](O)c2ccc(-c3ccccc3)cc2)c(Br)n1 ZINC000066077260 222136696 /nfs/dbraw/zinc/13/66/96/222136696.db2.gz HFBYWRUVWMCGDZ-HNNXBMFYSA-N 0 0 388.221 3.954 1 5 GHBFRN COc1cc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc(OC)c1OC ZINC000071331658 222182457 /nfs/dbraw/zinc/18/24/57/222182457.db2.gz NINRJZJPPYEPHU-UHFFFAOYSA-N 0 0 389.407 3.530 1 5 GHBFRN O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000096907623 222429080 /nfs/dbraw/zinc/42/90/80/222429080.db2.gz BPNCXTRYFOYMRL-AWEZNQCLSA-N 0 0 387.823 3.739 1 5 GHBFRN COc1ccc2c(c1)c1nn(CCO)c3cc4c(c(c31)n2C)C=CC(C)(C)O4 ZINC000026577203 221643654 /nfs/dbraw/zinc/64/36/54/221643654.db2.gz DOLJNUCVMCUKRV-UHFFFAOYSA-N 0 0 377.444 3.866 1 5 GHBFRN COc1cc(Nc2c3ccccc3nc3ncccc32)ccc1NS(C)(=O)=O ZINC000169323996 222535072 /nfs/dbraw/zinc/53/50/72/222535072.db2.gz MQNAAUZFACJZSN-UHFFFAOYSA-N 0 0 394.456 3.907 1 5 GHBFRN Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000013587420 221275737 /nfs/dbraw/zinc/27/57/37/221275737.db2.gz FSLGJEYQQVIRPA-UHFFFAOYSA-N 0 0 378.410 3.959 1 5 GHBFRN O=C1OCC(Nc2ccccc2[N+](=O)[O-])=C1c1ccc(Br)cc1 ZINC000072117045 222206928 /nfs/dbraw/zinc/20/69/28/222206928.db2.gz QBQGMYIQDCGNNU-UHFFFAOYSA-N 0 0 375.178 3.737 1 5 GHBFRN COc1cc(CC[N+](C)(C)[O-])c2c(c1OC)[C@H]1C=C(OC)C(OC)=C[C@@H]1C=C2 ZINC000040864994 717128007 /nfs/dbraw/zinc/12/80/07/717128007.db2.gz SYSITYAUYXVPFI-YOEHRIQHSA-N 0 0 387.476 3.621 1 5 GHBFRN O=C1c2ccccc2[C@](O)(c2ccc(F)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000066103581 222137970 /nfs/dbraw/zinc/13/79/70/222137970.db2.gz JDQPEVSGVBTFKP-OAQYLSRUSA-N 0 0 378.359 3.583 1 5 GHBFRN O=C(Nc1ccccc1)c1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000072177226 222216188 /nfs/dbraw/zinc/21/61/88/222216188.db2.gz QEGLXAKMCNHERZ-UHFFFAOYSA-N 0 0 386.367 3.885 1 5 GHBFRN Cn1ccc2ccc3c4[nH]c5c(cccc5CCCO)c4c4c(c3c21)C(=O)NC4=O ZINC000013535013 221271427 /nfs/dbraw/zinc/27/14/27/221271427.db2.gz WVUGROOBOZUWNU-UHFFFAOYSA-N 0 0 397.434 3.775 1 5 GHBFRN O=c1c2cc3ccccc3cc2oc2cc(OC[C@H]3CO3)cc(OC[C@@H]3CO3)c21 ZINC000045374420 221962421 /nfs/dbraw/zinc/96/24/21/221962421.db2.gz RNIFFKWXTVVICH-IRXDYDNUSA-N 0 0 390.391 3.655 1 5 GHBFRN COc1cc2c(cc1OC)C(=O)N1C=C(c3cccc([N+](=O)[O-])c3)C[C@H]1C=N2 ZINC000049808103 222002545 /nfs/dbraw/zinc/00/25/45/222002545.db2.gz GMAMVIGQPYXEBZ-HNNXBMFYSA-N 0 0 379.372 3.584 1 5 GHBFRN CCN1Cc2c3cc(OC)c(OC)cc3c3cc(OC)c(OC)cc3c2[C@H](O)C1 ZINC000072317689 222226009 /nfs/dbraw/zinc/22/60/09/222226009.db2.gz VDFINHSTQIXJDD-GOSISDBHSA-N 0 0 397.471 3.896 1 5 GHBFRN CC[C@H]1C[N@@+]2([O-])CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000253754554 717168287 /nfs/dbraw/zinc/16/82/87/717168287.db2.gz NLSMUKLVXQHTTD-HEDUFXSDSA-N 0 0 384.476 3.829 1 5 GHBFRN CNC(=O)c1cc2c(cnc3cc4c(cc32)OCO4)c2cc(OC)c(OC)cc12 ZINC000040953572 221935177 /nfs/dbraw/zinc/93/51/77/221935177.db2.gz XNIXCXXIHAGFPF-UHFFFAOYSA-N 0 0 390.395 3.647 1 5 GHBFRN CC(C)(C)OC(=O)N1c2ccccc2C[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000058603525 222054188 /nfs/dbraw/zinc/05/41/88/222054188.db2.gz IRZAZQUNFAYEJN-KRWDZBQOSA-N 0 0 383.404 3.900 1 5 GHBFRN CCCC/C=C\CCCCC[C@@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000219814634 717161251 /nfs/dbraw/zinc/16/12/51/717161251.db2.gz JPNOKZQZVLXQNC-JCMVTEASSA-O 0 0 386.553 3.527 1 5 in-vitro GHBFRN COC(=O)[C@H](c1ccc2c(c1)OCO2)c1c2ccccc2[n+]([O-])c2ccccc21 ZINC000026818823 221647157 /nfs/dbraw/zinc/64/71/57/221647157.db2.gz YBEOAYIBFDLFOR-OAQYLSRUSA-N 0 0 387.391 3.660 1 5 GHBFRN O=[N+]([O-])c1ccc(SC(=S)N2CCc3ccccc3C2)c([N+](=O)[O-])c1 ZINC000095574873 222356915 /nfs/dbraw/zinc/35/69/15/222356915.db2.gz JKEJZYZZGUWMNB-UHFFFAOYSA-N 0 0 375.431 3.938 1 5 GHBFRN COc1cc(/C=C/c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc(OC)c1OC ZINC000096284423 222409368 /nfs/dbraw/zinc/40/93/68/222409368.db2.gz HICXXNVLXWLTMM-BQYQJAHWSA-N 0 0 383.360 3.841 1 5 GHBFRN C[C@H]1COC2(CCC(C(=O)Nc3cc([N+](=O)[O-])cc(C(F)(F)F)c3)CC2)O1 ZINC000169350164 222536376 /nfs/dbraw/zinc/53/63/76/222536376.db2.gz DGNJSGQQSQYSQH-SGWRBKMISA-N 0 0 388.342 3.874 1 5 GHBFRN C[C@@](O)(C(=O)Nc1ccc([N+](=O)[O-])c(Sc2ccccc2)c1)C(F)(F)F ZINC000013760187 221288338 /nfs/dbraw/zinc/28/83/38/221288338.db2.gz XZPAWUUMYRJOMW-OAHLLOKOSA-N 0 0 386.351 3.998 1 5 GHBFRN O=[N+]([O-])c1ccc2c(ccn2S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000049785069 222002032 /nfs/dbraw/zinc/00/20/32/222002032.db2.gz ODSRSUSCOIGZGZ-UHFFFAOYSA-N 0 0 381.207 3.549 1 5 GHBFRN Cc1nc2c(ccc3c2[C@@H](c2cccc([N+](=O)[O-])c2)C2C(=O)OC=C2N3)s1 ZINC000073157610 222266406 /nfs/dbraw/zinc/26/64/06/222266406.db2.gz YAIRLEHVQRAOLB-OAHLLOKOSA-N 0 0 379.397 3.881 1 5 GHBFRN COc1cc(CC[N+](C)(C)[O-])c2c(c1OC)[C@@H]1C=C(OC)C(OC)=C[C@H]1C=C2 ZINC000040865003 221933060 /nfs/dbraw/zinc/93/30/60/221933060.db2.gz SYSITYAUYXVPFI-RHSMWYFYSA-N 0 0 387.476 3.621 1 5 GHBFRN CC(C)c1csc(-c2nnc3n2N=C(c2ccc([N+](=O)[O-])cc2)CS3)n1 ZINC000064403875 222071402 /nfs/dbraw/zinc/07/14/02/222071402.db2.gz RCMWIBKXCFDPBF-UHFFFAOYSA-N 0 0 386.462 3.791 1 5 GHBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)c2c[nH]nc2N1 ZINC000064436588 222071467 /nfs/dbraw/zinc/07/14/67/222071467.db2.gz FBPRNPVGXPOLEZ-SFHVURJKSA-N 0 0 375.388 3.788 1 5 GHBFRN O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=[S@]2c1ccc(C(F)(F)F)cc1 ZINC000073156652 222267528 /nfs/dbraw/zinc/26/75/28/222267528.db2.gz CQXXTFQXVYVGGA-HSZRJFAPSA-N 0 0 376.337 3.536 1 5 GHBFRN CCn1c2ncnc(NC(=O)Nc3ccccc3[N+](=O)[O-])c2sc1=S ZINC000045299647 221961229 /nfs/dbraw/zinc/96/12/29/221961229.db2.gz UHAVQLURSUAXLK-UHFFFAOYSA-N 0 0 376.423 3.794 1 5 GHBFRN CC(=O)N1N=C(Nc2nc3ccc([N+](=O)[O-])cc3s2)C[C@@H]1c1ccccc1 ZINC000045318709 221961582 /nfs/dbraw/zinc/96/15/82/221961582.db2.gz AEEPDKDJNNRIBZ-OAHLLOKOSA-N 0 0 381.417 3.923 1 5 GHBFRN [O-][n+]1c2ccc(Br)cc2[n+]([O-])c2cc(OCc3ccccc3)ccc21 ZINC000064548893 222074142 /nfs/dbraw/zinc/07/41/42/222074142.db2.gz FRLGAQSOBBNSLX-UHFFFAOYSA-N 0 0 397.228 3.601 1 5 GHBFRN Cc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1 ZINC000013559488 221272767 /nfs/dbraw/zinc/27/27/67/221272767.db2.gz RQBSPSHLRNBIAA-KRWDZBQOSA-N 0 0 398.337 3.691 1 5 GHBFRN Cc1ncc([N+](=O)[O-])n1CCO[C@@H](c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000029340783 221691935 /nfs/dbraw/zinc/69/19/35/221691935.db2.gz LEKPJUMQUPRAEL-IBGZPJMESA-N 0 0 382.376 3.814 1 5 GHBFRN COc1cc(NS(C)(=O)=O)ccc1Nc1cc2ncncc2c2ccccc12 ZINC000066098241 222137388 /nfs/dbraw/zinc/13/73/88/222137388.db2.gz QFMOETMHHVUALR-UHFFFAOYSA-N 0 0 394.456 3.907 1 5 GHBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2CN2CN(C)C[C@H]2C1 ZINC000072112140 222207177 /nfs/dbraw/zinc/20/71/77/222207177.db2.gz LCNKZEVXJZEBPH-CQSZACIVSA-N 0 0 378.472 3.648 1 5 GHBFRN CC(=O)Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ncc([N+](=O)[O-])s1 ZINC000095560166 222354722 /nfs/dbraw/zinc/35/47/22/222354722.db2.gz IQSRMIWUYPHXCK-UHFFFAOYSA-N 0 0 376.177 3.536 1 5 GHBFRN O=C1Nc2ccccc2[C@]12ON=C(c1ccc([N+](=O)[O-])cc1)[C@H]2c1ccccc1 ZINC000103236529 222493281 /nfs/dbraw/zinc/49/32/81/222493281.db2.gz UKYNUQSFHGZBGP-DENIHFKCSA-N 0 0 385.379 3.961 1 5 GHBFRN Cn1ccc2ccc3c4c(c5ccccc5n4CCCO)c4c(c3c21)C(=O)NC4=O ZINC000013535051 221272020 /nfs/dbraw/zinc/27/20/20/221272020.db2.gz WJUDNUYEJHIKQQ-UHFFFAOYSA-N 0 0 397.434 3.705 1 5 GHBFRN COc1cccc2c(=O)c3cc(Cl)cc(C(=O)Nc4ccccn4)c3[nH]c12 ZINC000049055731 221995349 /nfs/dbraw/zinc/99/53/49/221995349.db2.gz KDNNHRBPAAZBDF-UHFFFAOYSA-N 0 0 379.803 3.991 1 5 GHBFRN O=C1c2cccc(Br)c2N(Sc2ccccc2[N+](=O)[O-])C1=O ZINC000095593378 222357797 /nfs/dbraw/zinc/35/77/97/222357797.db2.gz QSEGYGGEVPPZQV-UHFFFAOYSA-N 0 0 379.191 3.594 1 5 GHBFRN O=C1OCC(Nc2ccc([N+](=O)[O-])cc2)=C1c1ccc(Br)cc1 ZINC000072117047 222207427 /nfs/dbraw/zinc/20/74/27/222207427.db2.gz MBDBGFAQNFGKCF-UHFFFAOYSA-N 0 0 375.178 3.737 1 5 GHBFRN CC1(C)[C@@H]([N+](=O)[O-])[C@H](c2ccc(F)cc2)N[C@H](c2ccc(F)cc2)[C@H]1[N+](=O)[O-] ZINC000013132570 221261364 /nfs/dbraw/zinc/26/13/64/221261364.db2.gz OLWNCVCXQCBLHB-USTZCAOPSA-N 0 0 391.374 3.667 1 5 GHBFRN CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc([N+](=O)[O-])cc1 ZINC000027872091 221662640 /nfs/dbraw/zinc/66/26/40/221662640.db2.gz HOZJFFFNWIWDSX-IBGZPJMESA-N 0 0 397.431 3.858 1 5 GHBFRN O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[C@@H](O)CC3 ZINC000042989636 221944280 /nfs/dbraw/zinc/94/42/80/221944280.db2.gz JVKKDZFPMOKGLY-LBPRGKRZSA-N 0 0 395.418 3.551 1 5 GHBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2cccs2)c2c[nH]nc2N1 ZINC000064447623 222070291 /nfs/dbraw/zinc/07/02/91/222070291.db2.gz SNSUWROLNSMLDF-MRXNPFEDSA-N 0 0 381.417 3.850 1 5 GHBFRN O=C1OCC(Nc2cccc([N+](=O)[O-])c2)=C1c1ccc(Br)cc1 ZINC000072117046 222207704 /nfs/dbraw/zinc/20/77/04/222207704.db2.gz OXQQBFNVHKXAKI-UHFFFAOYSA-N 0 0 375.178 3.737 1 5 GHBFRN