smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[C@@H](C)NC(=O)c1cc(N)c(F)cc1[N+](=O)[O-] ZINC000050891492 521005691 /nfs/dbraw/zinc/00/56/91/521005691.db2.gz IGALJZOCTGPTAA-MRVPVSSYSA-N 0 0 283.303 2.625 10 5 CFBERN CC(=O)c1ccc(Sc2cc(C)nn2C)c([N+](=O)[O-])c1 ZINC000052310159 518410382 /nfs/dbraw/zinc/41/03/82/518410382.db2.gz UYLBZVZSFQDHKX-UHFFFAOYSA-N 0 0 291.332 2.991 10 5 CFBERN CCCNc1cc(C(=O)Nc2ccon2)ccc1[N+](=O)[O-] ZINC000061684798 520133037 /nfs/dbraw/zinc/13/30/37/520133037.db2.gz MBRPGGAKKBLHIW-UHFFFAOYSA-N 0 0 290.279 2.657 10 5 CFBERN CCCNc1ccc(C(=O)N[C@H]2C[C@H]2C)cc1[N+](=O)[O-] ZINC000052303139 520151017 /nfs/dbraw/zinc/15/10/17/520151017.db2.gz NFHVUQGYDFDLCV-SKDRFNHKSA-N 0 0 277.324 2.555 10 5 CFBERN CCCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCCC1 ZINC000050724060 520170331 /nfs/dbraw/zinc/17/03/31/520170331.db2.gz VHKLJYHGVOGLLQ-UHFFFAOYSA-N 0 0 277.324 2.653 10 5 CFBERN CCCNc1ccc([N+](=O)[O-])cc1C(=O)N[C@H]1C[C@@H]1C ZINC000052303441 520170618 /nfs/dbraw/zinc/17/06/18/520170618.db2.gz DYCURTJNPADPAA-ZANVPECISA-N 0 0 277.324 2.555 10 5 CFBERN CCCNc1ccc([N+](=O)[O-])cc1CN1CCCCC1=O ZINC000050829315 520171293 /nfs/dbraw/zinc/17/12/93/520171293.db2.gz NIROHQGFEIDLSQ-UHFFFAOYSA-N 0 0 291.351 2.929 10 5 CFBERN CCCCCNC(=O)c1cc(NC)c(F)cc1[N+](=O)[O-] ZINC000050711953 520222245 /nfs/dbraw/zinc/22/22/45/520222245.db2.gz REFYXMCTTGJYSR-UHFFFAOYSA-N 0 0 283.303 2.696 10 5 CFBERN CCNc1cc(C(=O)NCC(C)C)c([N+](=O)[O-])cc1F ZINC000050725588 520261071 /nfs/dbraw/zinc/26/10/71/520261071.db2.gz MBZRQWMFPQYVHB-UHFFFAOYSA-N 0 0 283.303 2.552 10 5 CFBERN CCNc1ccc(C(=O)N2CC[C@@H](C)C2)cc1[N+](=O)[O-] ZINC000050773099 520285120 /nfs/dbraw/zinc/28/51/20/520285120.db2.gz QXGCTDKZUBICIE-SNVBAGLBSA-N 0 0 277.324 2.509 10 5 CFBERN CCNc1ccc(CN2CCOC(C)(C)C2)cc1[N+](=O)[O-] ZINC000050814123 520302702 /nfs/dbraw/zinc/30/27/02/520302702.db2.gz UDAHRXRHTAIXDA-UHFFFAOYSA-N 0 0 293.367 2.637 10 5 CFBERN CCNc1ccc(CN2C[C@@H](C)O[C@@H](C)C2)cc1[N+](=O)[O-] ZINC000050792420 520304298 /nfs/dbraw/zinc/30/42/98/520304298.db2.gz DEHDVRPSIVDZAV-TXEJJXNPSA-N 0 0 293.367 2.636 10 5 CFBERN CCCCC[C@H](C)NC(=O)c1cc(N)ccc1[N+](=O)[O-] ZINC000050710758 520306950 /nfs/dbraw/zinc/30/69/50/520306950.db2.gz ZYWHNMINPDXPEI-JTQLQIEISA-N 0 0 279.340 2.876 10 5 CFBERN CCNc1ccc([N+](=O)[O-])c(C(=O)N2CCC[C@@H](C)C2)c1 ZINC000050726408 520325524 /nfs/dbraw/zinc/32/55/24/520325524.db2.gz HKABYWGYZFRFBU-LLVKDONJSA-N 0 0 291.351 2.899 10 5 CFBERN CCNc1ccc([N+](=O)[O-])c(C(=O)N(C)CC(C)C)c1 ZINC000050747816 520325828 /nfs/dbraw/zinc/32/58/28/520325828.db2.gz XWHPORHCVYZYST-UHFFFAOYSA-N 0 0 279.340 2.755 10 5 CFBERN CCNc1snnc1COc1ccc([N+](=O)[O-])cc1F ZINC000050832989 520388308 /nfs/dbraw/zinc/38/83/08/520388308.db2.gz DIHPBSATIUCHGZ-UHFFFAOYSA-N 0 0 298.299 2.596 10 5 CFBERN CCCCNC(=O)c1cc([N+](=O)[O-])ccc1NCC ZINC000050720296 520682471 /nfs/dbraw/zinc/68/24/71/520682471.db2.gz HBNWCTBMPMWWPO-UHFFFAOYSA-N 0 0 265.313 2.557 10 5 CFBERN CCCCNC(=O)c1ccc(NCCC)c([N+](=O)[O-])c1 ZINC000050720307 520685054 /nfs/dbraw/zinc/68/50/54/520685054.db2.gz YGTITFRIEITNKA-UHFFFAOYSA-N 0 0 279.340 2.947 10 5 CFBERN CCC[C@@H](N[C@@H](C)C(=O)OCC)c1cccc([N+](=O)[O-])c1 ZINC000049369189 520788142 /nfs/dbraw/zinc/78/81/42/520788142.db2.gz NGLLACBIVXQMML-SMDDNHRTSA-N 0 0 294.351 2.977 10 5 CFBERN CN(C)c1cccc(OCc2ccc(N)c([N+](=O)[O-])c2)c1 ZINC000050833430 522283253 /nfs/dbraw/zinc/28/32/53/522283253.db2.gz UMVFRSFAUUTMHE-UHFFFAOYSA-N 0 0 287.319 2.822 10 5 CFBERN CC[C@@H](C)[C@@H](N)c1nc(-c2cc([N+](=O)[O-])ccc2C)no1 ZINC000050441179 522305909 /nfs/dbraw/zinc/30/59/09/522305909.db2.gz KUAIOINEMFASOR-PRHODGIISA-N 0 0 290.323 2.999 10 5 CFBERN CNc1c(C(=O)N2CCC[C@@H]2C(C)C)cccc1[N+](=O)[O-] ZINC000161503419 522534114 /nfs/dbraw/zinc/53/41/14/522534114.db2.gz AVXBPQFVKZKRSV-GFCCVEGCSA-N 0 0 291.351 2.897 10 5 CFBERN CNc1c(Cl)cc(C(=O)N2CCC[C@@H]2C)cc1[N+](=O)[O-] ZINC000050711424 522541528 /nfs/dbraw/zinc/54/15/28/522541528.db2.gz GKSCYASLHNHHFO-QMMMGPOBSA-N 0 0 297.742 2.914 10 5 CFBERN CNc1c(Cl)cc(C(=O)Nc2cnoc2)cc1[N+](=O)[O-] ZINC000061686022 522542189 /nfs/dbraw/zinc/54/21/89/522542189.db2.gz DNGGUCAXFCAPLT-UHFFFAOYSA-N 0 0 296.670 2.530 10 5 CFBERN CNc1c(Cl)cc(C(=O)NC2CCC2)cc1[N+](=O)[O-] ZINC000052215305 522542487 /nfs/dbraw/zinc/54/24/87/522542487.db2.gz VFUDPCRYYWRJGW-UHFFFAOYSA-N 0 0 283.715 2.572 10 5 CFBERN CNc1ccc([N+](=O)[O-])c(C(=O)N[C@H]2CCC[C@H](C)C2)c1 ZINC000050750058 522640368 /nfs/dbraw/zinc/64/03/68/522640368.db2.gz DDVVJELSCDRNFG-JQWIXIFHSA-N 0 0 291.351 2.945 10 5 CFBERN CNc1nc(-c2ccc([N+](=O)[O-])cc2)nc(C)c1C ZINC000050864034 522677200 /nfs/dbraw/zinc/67/72/00/522677200.db2.gz AUCZUDSRDJTHJV-UHFFFAOYSA-N 0 0 258.281 2.710 10 5 CFBERN COCc1cc(Cl)nc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000051700297 522926832 /nfs/dbraw/zinc/92/68/32/522926832.db2.gz ASUAHHFSSMBEEI-UHFFFAOYSA-N 0 0 279.683 2.852 10 5 CFBERN COC(=O)C[C@@H]1CCCCN1c1ccc(C)c([N+](=O)[O-])c1 ZINC000061701549 523284624 /nfs/dbraw/zinc/28/46/24/523284624.db2.gz VLGTYYFNJVRFDS-LBPRGKRZSA-N 0 0 292.335 2.825 10 5 CFBERN COC(=O)C[C@H]1CCCCN1c1ccc(C)c([N+](=O)[O-])c1 ZINC000061701548 523345305 /nfs/dbraw/zinc/34/53/05/523345305.db2.gz VLGTYYFNJVRFDS-GFCCVEGCSA-N 0 0 292.335 2.825 10 5 CFBERN CCn1ccnc1COc1ccc([N+](=O)[O-])cc1F ZINC000195517465 523542804 /nfs/dbraw/zinc/54/28/04/523542804.db2.gz ANTJICJWFHBVHZ-UHFFFAOYSA-N 0 0 265.244 2.529 10 5 CFBERN CC[C@@](C)(CCO)Nc1cc(C)ccc1[N+](=O)[O-] ZINC000230216216 523638163 /nfs/dbraw/zinc/63/81/63/523638163.db2.gz NOVPARSXDLSBRX-ZDUSSCGKSA-N 0 0 252.314 2.866 10 5 CFBERN CN(c1cccc(F)c1[N+](=O)[O-])[C@@H]1CCSC1 ZINC000054269446 523645756 /nfs/dbraw/zinc/64/57/56/523645756.db2.gz GTRDVUDRYJBHCN-MRVPVSSYSA-N 0 0 256.302 2.676 10 5 CFBERN CO[C@H]1CCC[C@@H]1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000050373125 523980174 /nfs/dbraw/zinc/98/01/74/523980174.db2.gz HMBIUKPOKSNLQP-RYUDHWBXSA-N 0 0 298.726 2.546 10 5 CFBERN C[C@H]1CCC[C@@H](Oc2ncnc(Cl)c2[N+](=O)[O-])C1 ZINC000050454452 524152531 /nfs/dbraw/zinc/15/25/31/524152531.db2.gz WRHHZYNRKXAASY-JGVFFNPUSA-N 0 0 271.704 2.996 10 5 CFBERN Cc1cccc(N[C@H](CO)CC(C)C)c1[N+](=O)[O-] ZINC000218852408 524699073 /nfs/dbraw/zinc/69/90/73/524699073.db2.gz JOYUJJZSCIAFMT-NSHDSACASA-N 0 0 252.314 2.722 10 5 CFBERN C[C@H](N(C)c1ncnc(Cl)c1[N+](=O)[O-])C(C)(C)C ZINC000050455719 524818061 /nfs/dbraw/zinc/81/80/61/524818061.db2.gz MHZYZJRSIPHTGI-ZETCQYMHSA-N 0 0 272.736 2.909 10 5 CFBERN Cc1ccn(Cc2cc([N+](=O)[O-])ccc2Cl)c(=O)c1 ZINC000061909237 525604786 /nfs/dbraw/zinc/60/47/86/525604786.db2.gz BCEKOZLJXKGCAB-UHFFFAOYSA-N 0 0 278.695 2.767 10 5 CFBERN C[C@H](Nc1ncc([N+](=O)[O-])cn1)c1cccc(F)c1 ZINC000049531096 525682857 /nfs/dbraw/zinc/68/28/57/525682857.db2.gz WQLNUIHTZBWDDF-QMMMGPOBSA-N 0 0 262.244 2.697 10 5 CFBERN Cc1ccc([C@@H](C)NC(=O)Cc2ccc([N+](=O)[O-])cc2)o1 ZINC000057464832 525696741 /nfs/dbraw/zinc/69/67/41/525696741.db2.gz JTJTXSCYMLYYFY-LLVKDONJSA-N 0 0 288.303 2.916 10 5 CFBERN C[C@H](C(=O)c1ccc(F)c(F)c1)n1ccc([N+](=O)[O-])n1 ZINC000050131401 526190399 /nfs/dbraw/zinc/19/03/99/526190399.db2.gz YRYNVTONBDZNRD-SSDOTTSWSA-N 0 0 281.218 2.513 10 5 CFBERN C[C@H]1CCCC[C@@H]1Oc1ncnc(Cl)c1[N+](=O)[O-] ZINC000050454371 526259380 /nfs/dbraw/zinc/25/93/80/526259380.db2.gz UMDGDERJCPTYCP-YUMQZZPRSA-N 0 0 271.704 2.996 10 5 CFBERN C[C@H]1CCCC[C@H]1Oc1ncnc(Cl)c1[N+](=O)[O-] ZINC000050454374 526263187 /nfs/dbraw/zinc/26/31/87/526263187.db2.gz UMDGDERJCPTYCP-JGVFFNPUSA-N 0 0 271.704 2.996 10 5 CFBERN Cc1nc(COc2ccc([N+](=O)[O-])c(Cl)c2)no1 ZINC000049302796 526908313 /nfs/dbraw/zinc/90/83/13/526908313.db2.gz GAWVBBYNQHMIQM-UHFFFAOYSA-N 0 0 269.644 2.519 10 5 CFBERN O=[N+]([O-])c1c(Cl)ncnc1Nc1cccc(F)c1 ZINC000050454762 527320202 /nfs/dbraw/zinc/32/02/02/527320202.db2.gz WIFQIYYCOLIJIG-UHFFFAOYSA-N 0 0 268.635 2.921 10 5 CFBERN Cc1nccc(CNCc2ccc(Cl)cc2[N+](=O)[O-])n1 ZINC000050443569 527336952 /nfs/dbraw/zinc/33/69/52/527336952.db2.gz GYRCBJYNSMOPHJ-UHFFFAOYSA-N 0 0 292.726 2.636 10 5 CFBERN O=[N+]([O-])c1ccc(CO)cc1OCc1ccsc1 ZINC000050517782 527352159 /nfs/dbraw/zinc/35/21/59/527352159.db2.gz MHUHNXCFHDIKPN-UHFFFAOYSA-N 0 0 265.290 2.728 10 5 CFBERN O=[N+]([O-])c1ccc(CO)cc1OCc1cc(F)ccc1F ZINC000050517731 527352471 /nfs/dbraw/zinc/35/24/71/527352471.db2.gz QHDSZOUNJFAKSF-UHFFFAOYSA-N 0 0 295.241 2.944 10 5 CFBERN O=[N+]([O-])c1ccc(F)cc1N(CCO)C1CCCCC1 ZINC000052121634 527356512 /nfs/dbraw/zinc/35/65/12/527356512.db2.gz KVQZOZNVDACZOA-UHFFFAOYSA-N 0 0 282.315 2.865 10 5 CFBERN O=[N+]([O-])c1ccc(O[C@@H]2CCC[C@@H]2O)cc1Cl ZINC000050469955 527373752 /nfs/dbraw/zinc/37/37/52/527373752.db2.gz CGCMUVINRAXBGV-WDEREUQCSA-N 0 0 257.673 2.540 10 5 CFBERN Nc1ccc([N+](=O)[O-])cc1COc1ccccc1F ZINC000050830831 527504439 /nfs/dbraw/zinc/50/44/39/527504439.db2.gz RNRXUANDGCLHMU-UHFFFAOYSA-N 0 0 262.240 2.895 10 5 CFBERN Nc1nc(COc2ccc([N+](=O)[O-])c(Cl)c2)cs1 ZINC000050470272 527552697 /nfs/dbraw/zinc/55/26/97/527552697.db2.gz KWSUZFZQMCLBME-UHFFFAOYSA-N 0 0 285.712 2.866 10 5 CFBERN Cc1nn(C)c(Oc2cc(Cl)ccc2[N+](=O)[O-])c1CO ZINC000051609869 527680474 /nfs/dbraw/zinc/68/04/74/527680474.db2.gz KXNSGVDTRAINHT-UHFFFAOYSA-N 0 0 297.698 2.575 10 5 CFBERN C[C@@H]1OCC[C@@H]1Nc1cc(Cl)c(F)cc1[N+](=O)[O-] ZINC000235349426 618110918 /nfs/dbraw/zinc/11/09/18/618110918.db2.gz CKDYKHOQFUYUKX-RCOVLWMOSA-N 0 0 274.679 2.977 10 5 CFBERN CC[C@H](NC(=O)C[C@H](C)OC)c1cccc([N+](=O)[O-])c1 ZINC000177808547 618126675 /nfs/dbraw/zinc/12/66/75/618126675.db2.gz KIRCWUDOHMKCAC-GWCFXTLKSA-N 0 0 280.324 2.587 10 5 CFBERN O=[N+]([O-])c1cc(F)c(Cl)cc1N1CC[C@H](CCO)C1 ZINC000236498742 618626507 /nfs/dbraw/zinc/62/65/07/618626507.db2.gz LHYWRBZYTKQRPK-MRVPVSSYSA-N 0 0 288.706 2.596 10 5 CFBERN C[C@@H](OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])[C@H]1CCOC1 ZINC000079186510 619922251 /nfs/dbraw/zinc/92/22/51/619922251.db2.gz BBEHRMRALXQGQF-BDAKNGLRSA-N 0 0 299.710 2.830 10 5 CFBERN C[C@@H](NC(=O)c1cccc(Cl)c1[N+](=O)[O-])[C@@H]1CCCO1 ZINC000149147665 621987300 /nfs/dbraw/zinc/98/73/00/621987300.db2.gz MSOXGFKJGHGHOT-KCJUWKMLSA-N 0 0 298.726 2.546 10 5 CFBERN CCOc1cc(NC2CC(OC)C2)ccc1[N+](=O)[O-] ZINC000230599180 623285766 /nfs/dbraw/zinc/28/57/66/623285766.db2.gz GSWKUXXIPGJMTG-UHFFFAOYSA-N 0 0 266.297 2.583 10 5 CFBERN COc1ccc([N+](=O)[O-])cc1C(=O)O[C@H](C)C1CCC1 ZINC000083148505 625809369 /nfs/dbraw/zinc/80/93/69/625809369.db2.gz HUFPKZKZEDUBGH-SECBINFHSA-N 0 0 279.292 2.949 10 5 CFBERN CC(=O)[C@@H]1CCCN(c2c(F)cccc2[N+](=O)[O-])C1 ZINC000312012073 626201250 /nfs/dbraw/zinc/20/12/50/626201250.db2.gz RXXIMOTZKCKESO-SNVBAGLBSA-N 0 0 266.272 2.539 10 5 CFBERN Cc1ccc([C@@H](C)NC(=O)c2ccc(N)c([N+](=O)[O-])c2)o1 ZINC000048151922 650256471 /nfs/dbraw/zinc/25/64/71/650256471.db2.gz JUBZEHZTRRAFQL-SECBINFHSA-N 0 0 289.291 2.569 10 5 CFBERN C[C@H](OC(=O)[C@@H]1CC[C@@H](C)O1)c1ccc([N+](=O)[O-])cc1 ZINC000123402659 641131637 /nfs/dbraw/zinc/13/16/37/641131637.db2.gz KDTJCPBOEPMWGF-NRUUGDAUSA-N 0 0 279.292 2.767 10 5 CFBERN O=[N+]([O-])c1cn(-c2cccc(Br)c2)cn1 ZINC000095573110 185009932 /nfs/dbraw/zinc/00/99/32/185009932.db2.gz CONUCUJSKXSJPW-UHFFFAOYSA-N 0 0 268.070 2.543 10 5 CFBERN COc1ncnc(N[C@H](C)c2ccccc2)c1[N+](=O)[O-] ZINC000082486459 178055201 /nfs/dbraw/zinc/05/52/01/178055201.db2.gz UJCQAGOBCDMCQG-SECBINFHSA-N 0 0 274.280 2.567 10 5 CFBERN CCc1cnc([C@@H](C)Nc2ncc([N+](=O)[O-])cn2)s1 ZINC000125025434 187166235 /nfs/dbraw/zinc/16/62/35/187166235.db2.gz PSUJJNOTJATPSH-SSDOTTSWSA-N 0 0 279.325 2.577 10 5 CFBERN CC[C@H](NC(=O)[C@H]1CCCCO1)c1cccc([N+](=O)[O-])c1 ZINC000125997826 187210063 /nfs/dbraw/zinc/21/00/63/187210063.db2.gz IQTFBGCJLAUVKL-UONOGXRCSA-N 0 0 292.335 2.731 10 5 CFBERN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CC(CO)C1 ZINC000596569223 349943740 /nfs/dbraw/zinc/94/37/40/349943740.db2.gz SFKXEXABIRGPIF-UHFFFAOYSA-N 0 0 290.241 2.796 10 5 CFBERN Cc1ccc([C@@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)o1 ZINC000021839468 346247513 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273.292 2.919 10 5 CFBERN CNc1ccc(COc2cc([N+](=O)[O-])ccc2OC)cn1 ZINC000050830260 522613359 /nfs/dbraw/zinc/61/33/59/522613359.db2.gz QJGNTVMWNAPAHK-UHFFFAOYSA-N 0 0 289.291 2.619 10 5 CFBERN CNc1ccc([N+](=O)[O-])c(C(=O)N(CC(C)C)C2CC2)c1 ZINC000050777126 522639203 /nfs/dbraw/zinc/63/92/03/522639203.db2.gz UBROMJNZVRXVQM-UHFFFAOYSA-N 0 0 291.351 2.897 10 5 CFBERN CNc1ccc([N+](=O)[O-])c(C(=O)Nc2cc(C)ccn2)c1 ZINC000050744875 522640347 /nfs/dbraw/zinc/64/03/47/522640347.db2.gz VSLFQQKYPKKJKP-UHFFFAOYSA-N 0 0 286.291 2.592 10 5 CFBERN CNc1ccc([N+](=O)[O-])cc1CN(C)Cc1cscn1 ZINC000050814823 522644478 /nfs/dbraw/zinc/64/44/78/522644478.db2.gz BJEJPWCJGAWWAL-UHFFFAOYSA-N 0 0 292.364 2.725 10 5 CFBERN CNc1ccc([N+](=O)[O-])cc1CN(C)Cc1ccoc1 ZINC000050816796 522645222 /nfs/dbraw/zinc/64/52/22/522645222.db2.gz PSXOTRCBNGZQRE-UHFFFAOYSA-N 0 0 275.308 2.862 10 5 CFBERN CNc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1CCCC2 ZINC000050852044 522676593 /nfs/dbraw/zinc/67/65/93/522676593.db2.gz 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298.305 2.972 10 5 CFBERN O=[N+]([O-])c1cc(Br)ccc1-n1cccn1 ZINC000042388675 372917368 /nfs/dbraw/zinc/91/73/68/372917368.db2.gz MSNCSTZLWOWHST-UHFFFAOYSA-N 0 0 268.070 2.543 10 5 CFBERN CC(C)[C@H](C)NC(=O)Cn1ccc2cc([N+](=O)[O-])ccc21 ZINC000067811346 374003523 /nfs/dbraw/zinc/00/35/23/374003523.db2.gz DZYTYNOCEUBVRG-NSHDSACASA-N 0 0 289.335 2.710 10 5 CFBERN Cc1ccc(NCCOCC(C)C)c([N+](=O)[O-])c1 ZINC000080579362 374662698 /nfs/dbraw/zinc/66/26/98/374662698.db2.gz ATSODEQMFNGJAG-UHFFFAOYSA-N 0 0 252.314 2.988 10 5 CFBERN Cc1ccc([C@H](C)OC(=O)[C@H]2CCCOC2)cc1[N+](=O)[O-] ZINC000084808576 374789092 /nfs/dbraw/zinc/78/90/92/374789092.db2.gz UHPICYIIXGDKHQ-AAEUAGOBSA-N 0 0 293.319 2.934 10 5 CFBERN CC[C@H](NC(=O)NCC1CC1)c1cccc([N+](=O)[O-])c1 ZINC000090519895 375019278 /nfs/dbraw/zinc/01/92/78/375019278.db2.gz KWRBRRRJZMGAJC-ZDUSSCGKSA-N 0 0 277.324 2.755 10 5 CFBERN Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N[C@H]1C[C@H]1C ZINC000094101324 375341409 /nfs/dbraw/zinc/34/14/09/375341409.db2.gz 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/nfs/dbraw/zinc/07/92/12/267079212.db2.gz HAVKIFSUSIUUJI-UHFFFAOYSA-N 0 0 284.197 2.653 10 5 CFBERN Cc1cc(NC(C)(C)COC(C)C)ncc1[N+](=O)[O-] ZINC000396347165 270314614 /nfs/dbraw/zinc/31/46/14/270314614.db2.gz BRZOCPHOLAGDEU-UHFFFAOYSA-N 0 0 267.329 2.914 10 5 CFBERN O=[N+]([O-])c1cccc(Br)c1OC1CC1 ZINC000095735693 280372104 /nfs/dbraw/zinc/37/21/04/280372104.db2.gz BPROEIFKLLNWQG-UHFFFAOYSA-N 0 0 258.071 2.899 10 5 CFBERN CCOC(=O)c1cnc2c(Cl)cc([N+](=O)[O-])cc2c1N ZINC000026463233 276301881 /nfs/dbraw/zinc/30/18/81/276301881.db2.gz IBQCQVYJCYCIPB-UHFFFAOYSA-N 0 0 295.682 2.555 10 5 CFBERN CC(C)(C)OC(=O)N[C@H]1CCNc2ccc([N+](=O)[O-])cc21 ZINC000068575624 277204454 /nfs/dbraw/zinc/20/44/54/277204454.db2.gz YNQQCFKWUOAESB-LBPRGKRZSA-N 0 0 293.323 2.976 10 5 CFBERN CC(C)c1ccc(C(=O)N[C@H]2C[C@H]2C)cc1[N+](=O)[O-] ZINC000188119812 278033371 /nfs/dbraw/zinc/03/33/71/278033371.db2.gz CBVNRIXGXKTRBC-SKDRFNHKSA-N 0 0 262.309 2.856 10 5 CFBERN C[C@H]1OCC[C@H]1Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000147490800 278523559 /nfs/dbraw/zinc/52/35/59/278523559.db2.gz IYDOJYIFVMJMBE-VXNVDRBHSA-N 0 0 256.689 2.838 10 5 CFBERN Cc1ccc2[nH]c3ccc([N+](=O)[O-])cc3c(=O)c2c1 ZINC000005296476 278868712 /nfs/dbraw/zinc/86/87/12/278868712.db2.gz IAVXYKPFQWFXKZ-UHFFFAOYSA-N 0 0 254.245 2.898 10 5 CFBERN C[C@H]1OCC[C@H]1Nc1nccc2ccc([N+](=O)[O-])cc21 ZINC000413214755 280068496 /nfs/dbraw/zinc/06/84/96/280068496.db2.gz MTVWTIUENKOAKV-NOZJJQNGSA-N 0 0 273.292 2.732 10 5 CFBERN Cc1cc(C(=O)N[C@H]2COc3ccccc32)ccc1[N+](=O)[O-] ZINC000194872911 280363833 /nfs/dbraw/zinc/36/38/33/280363833.db2.gz UICPPCZZXWCQLJ-ZDUSSCGKSA-N 0 0 298.298 2.767 10 5 CFBERN O=[N+]([O-])c1ccc2[nH]nc(-c3cccc(F)n3)c2c1 ZINC000091364520 280370125 /nfs/dbraw/zinc/37/01/25/280370125.db2.gz OXIICOCQXJFDKC-UHFFFAOYSA-N 0 0 258.212 2.672 10 5 CFBERN O=c1c([N+](=O)[O-])c(Cl)c2cccc3c2n1CCC3 ZINC000000157710 280390208 /nfs/dbraw/zinc/39/02/08/280390208.db2.gz XYMWRJGCVUPHAG-UHFFFAOYSA-N 0 0 264.668 2.509 10 5 CFBERN CCn1ccnc1COc1ccc(C)c([N+](=O)[O-])c1 ZINC000131585155 280720146 /nfs/dbraw/zinc/72/01/46/280720146.db2.gz CADGTTOKKGNAHM-UHFFFAOYSA-N 0 0 261.281 2.699 10 5 CFBERN Cc1nc2cc(NCc3cn[nH]c3)c([N+](=O)[O-])cc2s1 ZINC000038006504 282054095 /nfs/dbraw/zinc/05/40/95/282054095.db2.gz UXXMCHDLGAPBHT-UHFFFAOYSA-N 0 0 289.320 2.848 10 5 CFBERN Cc1nc2cc(Br)cc([N+](=O)[O-])c2o1 ZINC000041569143 293441345 /nfs/dbraw/zinc/44/13/45/293441345.db2.gz VDUGSDRNCGHUBQ-UHFFFAOYSA-N 0 0 257.043 2.807 10 5 CFBERN Cn1nccc1C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000299634986 294585001 /nfs/dbraw/zinc/58/50/01/294585001.db2.gz UNUNHKAOYHAJPN-UHFFFAOYSA-N 0 0 286.335 2.712 10 5 CFBERN CCCCCN(C)C(=O)c1cc(N)c(F)cc1[N+](=O)[O-] ZINC000050701581 520148432 /nfs/dbraw/zinc/14/84/32/520148432.db2.gz FEBBUBCPCSMHOR-UHFFFAOYSA-N 0 0 283.303 2.578 10 5 CFBERN CCCCCN(C)C(=O)c1cc([N+](=O)[O-])ccc1NC ZINC000050748866 520149348 /nfs/dbraw/zinc/14/93/48/520149348.db2.gz PKYIQDZVZMEUSG-UHFFFAOYSA-N 0 0 279.340 2.899 10 5 CFBERN CCC[C@@H](C)N(C)c1ncnc(Cl)c1[N+](=O)[O-] ZINC000050455109 520648000 /nfs/dbraw/zinc/64/80/00/520648000.db2.gz HMCSXMJPBBMJIF-SSDOTTSWSA-N 0 0 258.709 2.663 10 5 CFBERN CC(=O)CCCOc1ccc([N+](=O)[O-])c(Cl)c1 ZINC000050470543 519412573 /nfs/dbraw/zinc/41/25/73/519412573.db2.gz GLAIMHMLULEXLP-UHFFFAOYSA-N 0 0 257.673 2.996 10 5 CFBERN CC(C)C[C@@H](C)NC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1 ZINC000050701791 519773079 /nfs/dbraw/zinc/77/30/79/519773079.db2.gz GFZGQBXMEKIQCE-MRVPVSSYSA-N 0 0 299.758 2.995 10 5 CFBERN CC(C)[C@@H](Cc1cc(F)ccc1[N+](=O)[O-])[C@H](C)O ZINC000061688442 519795862 /nfs/dbraw/zinc/79/58/62/519795862.db2.gz ADDYZBGSPQHDRQ-JOYOIKCWSA-N 0 0 255.289 2.929 10 5 CFBERN CC(C)[C@H](C)NC(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000161591026 519813014 /nfs/dbraw/zinc/81/30/14/519813014.db2.gz GSBKICNYHMPIGB-VIFPVBQESA-N 0 0 275.308 2.850 10 5 CFBERN CCC1CCN(C(=O)c2cc(N)c(F)cc2[N+](=O)[O-])CC1 ZINC000050710648 519858949 /nfs/dbraw/zinc/85/89/49/519858949.db2.gz DLIRHLGBCBZNLE-UHFFFAOYSA-N 0 0 295.314 2.578 10 5 CFBERN CCCNc1ccc(C(=O)N2CC[C@H](C)C2)cc1[N+](=O)[O-] ZINC000050773100 520145292 /nfs/dbraw/zinc/14/52/92/520145292.db2.gz CCLIIXRYIXURMF-NSHDSACASA-N 0 0 291.351 2.899 10 5 CFBERN CCCNc1ccc(C(=O)NCCSC)cc1[N+](=O)[O-] ZINC000069464339 520147954 /nfs/dbraw/zinc/14/79/54/520147954.db2.gz BEULJIRWCFVWSE-UHFFFAOYSA-N 0 0 297.380 2.510 10 5 CFBERN CCCNc1ccc([N+](=O)[O-])cc1CSCC(=O)OC ZINC000050838589 520172864 /nfs/dbraw/zinc/17/28/64/520172864.db2.gz FKDQNZMHBHTVOV-UHFFFAOYSA-N 0 0 298.364 2.823 10 5 CFBERN CCCNc1snnc1COc1cccc([N+](=O)[O-])c1 ZINC000050830269 520205095 /nfs/dbraw/zinc/20/50/95/520205095.db2.gz JIEYXDIFHVGFPE-UHFFFAOYSA-N 0 0 294.336 2.847 10 5 CFBERN CCNc1cc(C(=O)N2CC[C@H](C)C2)c([N+](=O)[O-])cc1F ZINC000050773147 520259763 /nfs/dbraw/zinc/25/97/63/520259763.db2.gz SUSPJRSVGAVSCR-VIFPVBQESA-N 0 0 295.314 2.648 10 5 CFBERN CCNc1ccc(CN2CCOC[C@@H]2CC)cc1[N+](=O)[O-] ZINC000050814193 520304567 /nfs/dbraw/zinc/30/45/67/520304567.db2.gz IROIYAYVJGGYJZ-ZDUSSCGKSA-N 0 0 293.367 2.637 10 5 CFBERN CCNc1ccc([N+](=O)[O-])c(C(=O)N2CC[C@H](C)C2)c1 ZINC000050773127 520326177 /nfs/dbraw/zinc/32/61/77/520326177.db2.gz NCRDTOGLPFQMAA-JTQLQIEISA-N 0 0 277.324 2.509 10 5 CFBERN CCNc1ccc([N+](=O)[O-])c(C(=O)N[C@H](C)CC)c1 ZINC000050725333 520327373 /nfs/dbraw/zinc/32/73/73/520327373.db2.gz LCADUEYSCTWAGA-SECBINFHSA-N 0 0 265.313 2.555 10 5 CFBERN CCNc1ccc([N+](=O)[O-])c(C(=O)N[C@@H](C)C(C)C)c1 ZINC000050746035 520327516 /nfs/dbraw/zinc/32/75/16/520327516.db2.gz SIPZZUYDPFMBFL-JTQLQIEISA-N 0 0 279.340 2.801 10 5 CFBERN CCNc1ccc([N+](=O)[O-])cc1C(=O)NCC(C)(C)C ZINC000050773391 520328546 /nfs/dbraw/zinc/32/85/46/520328546.db2.gz NUBWDVUGDHDNLD-UHFFFAOYSA-N 0 0 279.340 2.803 10 5 CFBERN CCNc1ccc([N+](=O)[O-])cc1C(=O)N1C[C@H]2CC[C@@H]1C2 ZINC000050778382 520328967 /nfs/dbraw/zinc/32/89/67/520328967.db2.gz IXFDQCAQJMBSOB-WDEREUQCSA-N 0 0 289.335 2.651 10 5 CFBERN CCC[C@@H](C)N(C)C(=O)c1cc(N)c(F)cc1[N+](=O)[O-] ZINC000050703685 520642935 /nfs/dbraw/zinc/64/29/35/520642935.db2.gz SLIAKLYXLWTRTP-MRVPVSSYSA-N 0 0 283.303 2.577 10 5 CFBERN CCC[C@@](C)(Nc1ccc(F)cc1[N+](=O)[O-])C(=O)OC ZINC000050071326 520927638 /nfs/dbraw/zinc/92/76/38/520927638.db2.gz WBZQOGKUJMVDPW-CYBMUJFWSA-N 0 0 284.287 2.878 10 5 CFBERN CCC[C@H](C)N(C)c1ncnc(Cl)c1[N+](=O)[O-] ZINC000050455111 521038193 /nfs/dbraw/zinc/03/81/93/521038193.db2.gz HMCSXMJPBBMJIF-ZETCQYMHSA-N 0 0 258.709 2.663 10 5 CFBERN CCCc1cc(N)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000050845600 521366595 /nfs/dbraw/zinc/36/65/95/521366595.db2.gz REUKHYUBHAWOIN-UHFFFAOYSA-N 0 0 258.281 2.587 10 5 CFBERN CCC(CC)[C@H](O)CNc1cc(F)ccc1[N+](=O)[O-] ZINC000228722461 521622575 /nfs/dbraw/zinc/62/25/75/521622575.db2.gz PXWBDEXAVHIGIV-CYBMUJFWSA-N 0 0 270.304 2.943 10 5 CFBERN CCCN(CCC)C(=O)c1cc(NC)ccc1[N+](=O)[O-] ZINC000050727283 521640918 /nfs/dbraw/zinc/64/09/18/521640918.db2.gz UIFYQRWUHNGLCG-UHFFFAOYSA-N 0 0 279.340 2.899 10 5 CFBERN CC[C@@H](C)[C@@H](C)NC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1 ZINC000050707666 522293551 /nfs/dbraw/zinc/29/35/51/522293551.db2.gz LKJVTMMRFLZZDL-HTQZYQBOSA-N 0 0 299.758 2.995 10 5 CFBERN CC[C@H](NC(=O)CC[C@H](C)OC)c1cccc([N+](=O)[O-])c1 ZINC000181635774 522375444 /nfs/dbraw/zinc/37/54/44/522375444.db2.gz KQYOAGOCPOEKSL-FZMZJTMJSA-N 0 0 294.351 2.977 10 5 CFBERN CC[C@H](NC(=O)c1cc(NC)c(F)cc1[N+](=O)[O-])C(C)C ZINC000050776990 522524950 /nfs/dbraw/zinc/52/49/50/522524950.db2.gz NEXRSKRLNDHAMW-NSHDSACASA-N 0 0 297.330 2.940 10 5 CFBERN CNc1cc(C(=O)NC2CCCCC2)c([N+](=O)[O-])cc1F ZINC000050724169 522552819 /nfs/dbraw/zinc/55/28/19/522552819.db2.gz VUQPHNRFGNXCKM-UHFFFAOYSA-N 0 0 295.314 2.838 10 5 CFBERN CNc1ccc(CN(C)Cc2ccccn2)cc1[N+](=O)[O-] ZINC000050813821 522606661 /nfs/dbraw/zinc/60/66/61/522606661.db2.gz ONXFSUSRJSIHHL-UHFFFAOYSA-N 0 0 286.335 2.664 10 5 CFBERN CNc1ccc(COCC(F)(F)F)cc1[N+](=O)[O-] ZINC000050830394 522608994 /nfs/dbraw/zinc/60/89/94/522608994.db2.gz LSDDLLNIZBQRCL-UHFFFAOYSA-N 0 0 264.203 2.715 10 5 CFBERN CNc1ccc(CN2CCCCCC2=O)cc1[N+](=O)[O-] ZINC000050829067 522609157 /nfs/dbraw/zinc/60/91/57/522609157.db2.gz CTVVAUGEOQIPLH-UHFFFAOYSA-N 0 0 277.324 2.539 10 5 CFBERN CNc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(C)cn2)c1 ZINC000050722658 522640323 /nfs/dbraw/zinc/64/03/23/522640323.db2.gz WITDVTWGCZXRDN-UHFFFAOYSA-N 0 0 286.291 2.592 10 5 CFBERN CNc1ccc([N+](=O)[O-])cc1Cn1cc(Cl)cn1 ZINC000050829769 522648097 /nfs/dbraw/zinc/64/80/97/522648097.db2.gz SIBAYYAFGRAEKZ-UHFFFAOYSA-N 0 0 266.688 2.535 10 5 CFBERN CNc1ccc([N+](=O)[O-])cc1CN1C[C@H](C)OC(C)(C)C1 ZINC000050816337 522648153 /nfs/dbraw/zinc/64/81/53/522648153.db2.gz LBIQJAFTGDSJKT-NSHDSACASA-N 0 0 293.367 2.636 10 5 CFBERN CNc1ncccc1C(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000050786616 522710149 /nfs/dbraw/zinc/71/01/49/522710149.db2.gz ZJCCIEFPGDISCU-UHFFFAOYSA-N 0 0 286.291 2.592 10 5 CFBERN CC[C@@H](NC(=O)c1ccc(NC)c([N+](=O)[O-])c1)C(C)C ZINC000049225540 522788388 /nfs/dbraw/zinc/78/83/88/522788388.db2.gz QWQUVAVLTJCJGX-LLVKDONJSA-N 0 0 279.340 2.801 10 5 CFBERN CC[C@](C)(CCO)Nc1cc(C)ccc1[N+](=O)[O-] ZINC000230216219 523461754 /nfs/dbraw/zinc/46/17/54/523461754.db2.gz NOVPARSXDLSBRX-CYBMUJFWSA-N 0 0 252.314 2.866 10 5 CFBERN CO[C@H](c1c(C)n[nH]c1C)c1ccc([N+](=O)[O-])cc1 ZINC000062709626 523955511 /nfs/dbraw/zinc/95/55/11/523955511.db2.gz IQFVXGDXALBERW-ZDUSSCGKSA-N 0 0 261.281 2.671 10 5 CFBERN CO[C@H](c1c(C)n[nH]c1C)c1cccc([N+](=O)[O-])c1 ZINC000062709617 523955554 /nfs/dbraw/zinc/95/55/54/523955554.db2.gz VTKLFPMLFQAAMG-ZDUSSCGKSA-N 0 0 261.281 2.671 10 5 CFBERN CO[C@H](c1c(C)noc1C)c1ccc([N+](=O)[O-])cc1 ZINC000062709909 523956140 /nfs/dbraw/zinc/95/61/40/523956140.db2.gz LDZBIBWCJUOGTR-ZDUSSCGKSA-N 0 0 262.265 2.935 10 5 CFBERN COc1ccc(COc2ncnc(Cl)c2[N+](=O)[O-])cc1 ZINC000050454417 524121651 /nfs/dbraw/zinc/12/16/51/524121651.db2.gz PLLIEVXERYDISI-UHFFFAOYSA-N 0 0 295.682 2.626 10 5 CFBERN Cc1cc(C)c(OCc2csc(N)n2)c([N+](=O)[O-])c1 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383153999 /nfs/dbraw/zinc/15/39/99/383153999.db2.gz GGNUGZRPPFDUNP-UHFFFAOYSA-N 0 0 258.102 2.826 10 5 CFBERN CCc1nnc(Oc2ccc([N+](=O)[O-])c(F)c2)nc1CC ZINC000277130649 384209260 /nfs/dbraw/zinc/20/92/60/384209260.db2.gz BECYNKAOCJEMGP-UHFFFAOYSA-N 0 0 292.270 2.836 10 5 CFBERN Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H]1C[C@H](C)O ZINC000269835712 384878140 /nfs/dbraw/zinc/87/81/40/384878140.db2.gz GTYCNZYWQZXICO-NWDGAFQWSA-N 0 0 264.325 2.643 10 5 CFBERN COc1ccc([C@@H](O)c2ccccc2)cc1[N+](=O)[O-] ZINC000226292321 256785404 /nfs/dbraw/zinc/78/54/04/256785404.db2.gz YQVUOZQWXADPQQ-AWEZNQCLSA-N 0 0 259.261 2.685 10 5 CFBERN O=C(Oc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000001602621 169723198 /nfs/dbraw/zinc/72/31/98/169723198.db2.gz OOKOBCBLUCPMQB-UHFFFAOYSA-N 0 0 259.217 2.520 10 5 CFBERN Cc1c(OC(=O)[C@@H]2CCCO[C@H]2C)cccc1[N+](=O)[O-] ZINC000192200835 130392988 /nfs/dbraw/zinc/39/29/88/130392988.db2.gz ZBLDGVNKMKLBSL-WDEREUQCSA-N 0 0 279.292 2.624 10 5 CFBERN CCOC1CCN(c2cc(F)ccc2[N+](=O)[O-])CC1 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Cc1cnc(Cl)c(Br)c1[N+](=O)[O-] ZINC000306516071 397641377 /nfs/dbraw/zinc/64/13/77/397641377.db2.gz APSIPBDTVPWDCG-UHFFFAOYSA-N 0 0 251.467 2.714 10 5 CFBERN COc1cc(C)c2c(c1)oc1cc(OC)cc(O)c1c2=O ZINC000005765166 170138451 /nfs/dbraw/zinc/13/84/51/170138451.db2.gz QDLAGTHXVHQKRE-UHFFFAOYSA-N 0 0 286.283 2.977 10 5 biogenic,in-vitro CFBERN CC(C)NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000006049700 170172134 /nfs/dbraw/zinc/17/21/34/170172134.db2.gz ZUQIWMMLTMIQJX-UHFFFAOYSA-N 0 0 274.276 2.993 10 5 CFBERN O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])C1CCCC1 ZINC000006633666 170220474 /nfs/dbraw/zinc/22/04/74/170220474.db2.gz MBRQJNHDCCKLLA-UHFFFAOYSA-N 0 0 293.348 2.598 10 5 CFBERN Cc1ccc(O[C@H](C)C(=O)c2ccccc2)c([N+](=O)[O-])n1 ZINC000006912399 170255099 /nfs/dbraw/zinc/25/50/99/170255099.db2.gz KWBDNDDHMXNACP-LLVKDONJSA-N 0 0 286.287 2.948 10 5 CFBERN CC(C)NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000007556409 170290631 /nfs/dbraw/zinc/29/06/31/170290631.db2.gz FZISTTAQCZHJNR-UHFFFAOYSA-N 0 0 273.745 2.943 10 5 CFBERN O=C(Nc1onc2c1CCCC2)c1cccc([N+](=O)[O-])c1 ZINC000008736927 170352796 /nfs/dbraw/zinc/35/27/96/170352796.db2.gz WDYNIVAXVXQBPX-UHFFFAOYSA-N 0 0 287.275 2.714 10 5 CFBERN CCCCC(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1 ZINC000013985563 170613954 /nfs/dbraw/zinc/61/39/54/170613954.db2.gz XCCVBCVDYCSGRA-UHFFFAOYSA-N 0 0 281.337 2.598 10 5 CFBERN Cc1c([N+](=O)[O-])cc(C(=O)N[C@@H](C)C(C)C)cc1[N+](=O)[O-] ZINC000017055315 170724437 /nfs/dbraw/zinc/72/44/37/170724437.db2.gz YRTORBOCRZAOFL-VIFPVBQESA-N 0 0 295.295 2.586 10 5 CFBERN CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1CO ZINC000020467961 171210057 /nfs/dbraw/zinc/21/00/57/171210057.db2.gz JHAHUFHNVICPTK-UHFFFAOYSA-N 0 0 258.277 2.855 10 5 CFBERN CC(C)CCCOc1ccc([N+](=O)[O-])cc1CO ZINC000020517413 171233310 /nfs/dbraw/zinc/23/33/10/171233310.db2.gz JLNMKMRUGKQYHZ-UHFFFAOYSA-N 0 0 253.298 2.902 10 5 CFBERN Cc1ccc([C@H](C)Nc2ccc(C(N)=O)cc2[N+](=O)[O-])o1 ZINC000020669758 171269480 /nfs/dbraw/zinc/26/94/80/171269480.db2.gz COVLBAPHPHQEEQ-VIFPVBQESA-N 0 0 289.291 2.768 10 5 CFBERN O=[N+]([O-])c1ccc(N[C@@H]2CCCCC[C@H]2O)cc1 ZINC000034458802 171840703 /nfs/dbraw/zinc/84/07/03/171840703.db2.gz SPWBGTGIVLMQPP-CHWSQXEVSA-N 0 0 250.298 2.700 10 5 CFBERN O=[N+]([O-])c1cc(Cl)c(OCCCCCO)cc1F ZINC000285101368 196197452 /nfs/dbraw/zinc/19/74/52/196197452.db2.gz ISTXRAVIMBJEIF-UHFFFAOYSA-N 0 0 277.679 2.929 10 5 CFBERN C[C@@H](O)c1ccc(Oc2cccnc2)c([N+](=O)[O-])c1 ZINC000035632529 172315799 /nfs/dbraw/zinc/31/57/99/172315799.db2.gz XZSKTPADWVYBJK-SECBINFHSA-N 0 0 260.249 2.835 10 5 CFBERN CC(C)C[C@H](C)NC(=O)c1ccc(F)c([N+](=O)[O-])c1 ZINC000037286253 173092645 /nfs/dbraw/zinc/09/26/45/173092645.db2.gz GJBABMJYTHQHGX-VIFPVBQESA-N 0 0 268.288 2.898 10 5 CFBERN CCN(CC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C ZINC000037334402 173135322 /nfs/dbraw/zinc/13/53/22/173135322.db2.gz OLPOALDMIXZYRO-UHFFFAOYSA-N 0 0 250.298 2.508 10 5 CFBERN C[C@@H]1CN(Cc2cc([N+](=O)[O-])ccc2Cl)C[C@@H](C)O1 ZINC000037403710 173180076 /nfs/dbraw/zinc/18/00/76/173180076.db2.gz WWYKYMHXJUODGV-NXEZZACHSA-N 0 0 284.743 2.857 10 5 CFBERN O=c1ccnc(SCc2ccc(Cl)c([N+](=O)[O-])c2)[nH]1 ZINC000037404444 173180545 /nfs/dbraw/zinc/18/05/45/173180545.db2.gz NVYJILBCFYTVSQ-UHFFFAOYSA-N 0 0 297.723 2.624 10 5 CFBERN C[C@H](Nc1cccc(F)c1[N+](=O)[O-])[C@@H]1CCCO1 ZINC000037420924 173197687 /nfs/dbraw/zinc/19/76/87/173197687.db2.gz FFRAYZKKPYXTPV-KWQFWETISA-N 0 0 254.261 2.713 10 5 CFBERN O=[N+]([O-])c1ccc(O[C@@H]2CCCC[C@@H]2O)c(Cl)c1 ZINC000037492292 173232798 /nfs/dbraw/zinc/23/27/98/173232798.db2.gz WRNLMWFBKAAZDQ-CMPLNLGQSA-N 0 0 271.700 2.931 10 5 CFBERN O=[N+]([O-])c1cc(F)cc(NCCc2ccccn2)c1 ZINC000037666434 173609738 /nfs/dbraw/zinc/60/97/38/173609738.db2.gz QBCFPIPWEVBGJX-UHFFFAOYSA-N 0 0 261.256 2.784 10 5 CFBERN Cc1cc(C=O)c(C)n1Cc1ccc([N+](=O)[O-])cc1 ZINC000037668649 173610493 /nfs/dbraw/zinc/61/04/93/173610493.db2.gz HVSHYXBKLDDPCX-UHFFFAOYSA-N 0 0 258.277 2.874 10 5 CFBERN Nc1cccc(OCc2cc(F)ccc2[N+](=O)[O-])c1 ZINC000038055087 174066329 /nfs/dbraw/zinc/06/63/29/174066329.db2.gz PJVBPGMCYMJXGW-UHFFFAOYSA-N 0 0 262.240 2.895 10 5 CFBERN O=[N+]([O-])c1cc(F)cc(NCCc2ccco2)c1 ZINC000038059612 174069092 /nfs/dbraw/zinc/06/90/92/174069092.db2.gz UDLGLYBARANWIX-UHFFFAOYSA-N 0 0 250.229 2.982 10 5 CFBERN COc1ccc(-n2cc(Br)cn2)c([N+](=O)[O-])c1 ZINC000038074887 174084821 /nfs/dbraw/zinc/08/48/21/174084821.db2.gz ZAVAUVYLSLADEG-UHFFFAOYSA-N 0 0 298.096 2.552 10 5 CFBERN O=[N+]([O-])c1ccc([C@H](O)c2ccc(Cl)s2)o1 ZINC000040257959 174216664 /nfs/dbraw/zinc/21/66/64/174216664.db2.gz LHUNGFXEFAOGHB-VIFPVBQESA-N 0 0 259.670 2.984 10 5 CFBERN CN(c1ccccc1)c1ncnc(Cl)c1[N+](=O)[O-] ZINC000040571263 174338416 /nfs/dbraw/zinc/33/84/16/174338416.db2.gz XDMQDDLGBXMDBB-UHFFFAOYSA-N 0 0 264.672 2.806 10 5 CFBERN Cc1cc(C)cc(Oc2ncnc(N(C)C)c2[N+](=O)[O-])c1 ZINC000040582538 174345260 /nfs/dbraw/zinc/34/52/60/174345260.db2.gz VOIDCRJYTVCPSL-UHFFFAOYSA-N 0 0 288.307 2.860 10 5 CFBERN Cc1nn(C)c(NCc2cc3c(s2)CCC3)c1[N+](=O)[O-] ZINC000040627742 174357009 /nfs/dbraw/zinc/35/70/09/174357009.db2.gz MZEBOZYVWKNVRV-UHFFFAOYSA-N 0 0 292.364 2.799 10 5 CFBERN Cc1ccccc1Nc1ncnc(-n2ccnc2)c1[N+](=O)[O-] ZINC000040648109 174364943 /nfs/dbraw/zinc/36/49/43/174364943.db2.gz RWCSOTALWKUFQN-UHFFFAOYSA-N 0 0 296.290 2.623 10 5 CFBERN CCOc1ncnc(Nc2ccc(OC)cc2)c1[N+](=O)[O-] ZINC000040649499 174364977 /nfs/dbraw/zinc/36/49/77/174364977.db2.gz SPBDLNPZHWASPX-UHFFFAOYSA-N 0 0 290.279 2.536 10 5 CFBERN CCOc1ncnc(Oc2ccc(C)cc2)c1[N+](=O)[O-] ZINC000040659584 174365365 /nfs/dbraw/zinc/36/53/65/174365365.db2.gz ABQNUWCJBDOFIS-UHFFFAOYSA-N 0 0 275.264 2.884 10 5 CFBERN CCOc1ncnc(Oc2ccccc2)c1[N+](=O)[O-] ZINC000040659583 174365465 /nfs/dbraw/zinc/36/54/65/174365465.db2.gz CDSPEQIYVRBLIT-UHFFFAOYSA-N 0 0 261.237 2.576 10 5 CFBERN CC(C)CCNC(=O)N1CCc2ccc([N+](=O)[O-])cc21 ZINC000040663433 174365886 /nfs/dbraw/zinc/36/58/86/174365886.db2.gz CSSRKGUHBGURIC-UHFFFAOYSA-N 0 0 277.324 2.713 10 5 CFBERN CC(C)(C)Cc1cc(N)n(-c2ccccc2[N+](=O)[O-])n1 ZINC000040670979 174369056 /nfs/dbraw/zinc/36/90/56/174369056.db2.gz LOPHEQFSSWGMRM-UHFFFAOYSA-N 0 0 274.324 2.951 10 5 CFBERN O=[N+]([O-])c1ccc(CCNc2ccc(Cl)nn2)cc1 ZINC000040676195 174373847 /nfs/dbraw/zinc/37/38/47/174373847.db2.gz FEVNSGZHPDXPRB-UHFFFAOYSA-N 0 0 278.699 2.693 10 5 CFBERN CCC(CC)N(CCO)c1cccc(F)c1[N+](=O)[O-] ZINC000042525701 174775962 /nfs/dbraw/zinc/77/59/62/174775962.db2.gz HTNVTMVZGIADJA-UHFFFAOYSA-N 0 0 270.304 2.721 10 5 CFBERN C[C@@H](N(C)c1ccc([N+](=O)[O-])cc1CO)C(C)(C)C ZINC000042772304 174871398 /nfs/dbraw/zinc/87/13/98/174871398.db2.gz ZKBPVYZMWFRNLU-SNVBAGLBSA-N 0 0 266.341 2.958 10 5 CFBERN CCOC(=O)c1ncoc1-c1cc([N+](=O)[O-])ccc1C ZINC000043304467 175003007 /nfs/dbraw/zinc/00/30/07/175003007.db2.gz LGICVJZFUUAJJK-UHFFFAOYSA-N 0 0 276.248 2.735 10 5 CFBERN COC(=O)[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)C(C)C ZINC000043435900 175044858 /nfs/dbraw/zinc/04/48/58/175044858.db2.gz IPZOJABISPXCCN-NSHDSACASA-N 0 0 286.715 2.858 10 5 CFBERN COC(=O)[C@@H](CC(C)C)Nc1cccc(F)c1[N+](=O)[O-] ZINC000043436229 175045225 /nfs/dbraw/zinc/04/52/25/175045225.db2.gz DPRXJYBMCPMLCN-LLVKDONJSA-N 0 0 284.287 2.734 10 5 CFBERN CCOC(=O)[C@@H](C)CSc1ccccc1[N+](=O)[O-] ZINC000043614816 175079158 /nfs/dbraw/zinc/07/91/58/175079158.db2.gz ZTPJDSVWNJAXLU-VIFPVBQESA-N 0 0 269.322 2.886 10 5 CFBERN O=[N+]([O-])c1ccc(F)cc1C[C@@H]1CCCC[C@H]1O ZINC000043658105 175085683 /nfs/dbraw/zinc/08/56/83/175085683.db2.gz TUNIYVSRNAFCOX-TVQRCGJNSA-N 0 0 253.273 2.828 10 5 CFBERN C[C@@H](O)CCc1ccc([N+](=O)[O-])cc1Br ZINC000043656784 175085906 /nfs/dbraw/zinc/08/59/06/175085906.db2.gz KYAGIOQRGCUZSF-SSDOTTSWSA-N 0 0 274.114 2.671 10 5 CFBERN C[C@H](CCc1ccccc1)n1ncc([N+](=O)[O-])c1N ZINC000043669597 175086736 /nfs/dbraw/zinc/08/67/36/175086736.db2.gz RSNPAMRWOYGZIY-SNVBAGLBSA-N 0 0 260.297 2.567 10 5 CFBERN CCc1ccc([C@H](C)n2ncc([N+](=O)[O-])c2N)cc1 ZINC000043669803 175086795 /nfs/dbraw/zinc/08/67/95/175086795.db2.gz HLXOMAIUBPZURS-VIFPVBQESA-N 0 0 260.297 2.545 10 5 CFBERN Cc1nn([C@H](c2cccs2)C2CC2)c(N)c1[N+](=O)[O-] ZINC000043671040 175087056 /nfs/dbraw/zinc/08/70/56/175087056.db2.gz FVOKNMHTKOOKJU-NSHDSACASA-N 0 0 278.337 2.743 10 5 CFBERN Cc1nn([C@H](C)c2ccc(C)c(C)c2)c(N)c1[N+](=O)[O-] ZINC000043670721 175087103 /nfs/dbraw/zinc/08/71/03/175087103.db2.gz NRBXSGDSRPWMPW-LLVKDONJSA-N 0 0 274.324 2.908 10 5 CFBERN Cc1nn([C@H](C)C2CCCCC2)c(N)c1[N+](=O)[O-] ZINC000043670928 175087110 /nfs/dbraw/zinc/08/71/10/175087110.db2.gz OXHPJJHDPLKIGN-SECBINFHSA-N 0 0 252.318 2.823 10 5 CFBERN Cc1nn([C@H](C)c2ccc(C)cc2C)c(N)c1[N+](=O)[O-] ZINC000043670536 175087119 /nfs/dbraw/zinc/08/71/19/175087119.db2.gz SZRYWJAMVSPYKS-LLVKDONJSA-N 0 0 274.324 2.908 10 5 CFBERN Cc1nn([C@@H](C)CCc2ccccc2)c(N)c1[N+](=O)[O-] ZINC000043670518 175087164 /nfs/dbraw/zinc/08/71/64/175087164.db2.gz WBHDFZDHDHVCQZ-JTQLQIEISA-N 0 0 274.324 2.876 10 5 CFBERN Cc1nn(C2CCCCCCC2)c(N)c1[N+](=O)[O-] ZINC000043670259 175087169 /nfs/dbraw/zinc/08/71/69/175087169.db2.gz FJFJNGDTCWAYQI-UHFFFAOYSA-N 0 0 252.318 2.967 10 5 CFBERN Cc1nn([C@H](C)c2ccc(Cl)cc2)c(N)c1[N+](=O)[O-] ZINC000043670388 175087215 /nfs/dbraw/zinc/08/72/15/175087215.db2.gz IBINRTZFNAMYQD-MRVPVSSYSA-N 0 0 280.715 2.945 10 5 CFBERN Cc1nn(Cc2ccc(C(C)C)cc2)c(N)c1[N+](=O)[O-] ZINC000043670378 175087219 /nfs/dbraw/zinc/08/72/19/175087219.db2.gz JBKFZRYGUDWAMR-UHFFFAOYSA-N 0 0 274.324 2.854 10 5 CFBERN COc1ccc(CO)c(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000044375073 175168574 /nfs/dbraw/zinc/16/85/74/175168574.db2.gz WLKPXRRCQIFMEL-UHFFFAOYSA-N 0 0 289.287 2.675 10 5 CFBERN COc1cc([N+](=O)[O-])ccc1N[C@H](C)c1cnn(C)c1 ZINC000044497408 175184102 /nfs/dbraw/zinc/18/41/02/175184102.db2.gz PXFNYWBZSJBCNB-SECBINFHSA-N 0 0 276.296 2.510 10 5 CFBERN Nc1ccccc1-c1nc(-c2ccccc2[N+](=O)[O-])no1 ZINC000044732001 175240972 /nfs/dbraw/zinc/24/09/72/175240972.db2.gz OHCMOIOALLUTJB-UHFFFAOYSA-N 0 0 282.259 2.894 10 5 CFBERN CN(CC1CCC1)C(=O)c1ccc([N+](=O)[O-])c(F)c1 ZINC000061458650 175647328 /nfs/dbraw/zinc/64/73/28/175647328.db2.gz WEEUDDVWOWOLDP-UHFFFAOYSA-N 0 0 266.272 2.606 10 5 CFBERN CC(C)(C)[C@@H](O)CNc1c(F)cccc1[N+](=O)[O-] ZINC000286423192 196598864 /nfs/dbraw/zinc/59/88/64/196598864.db2.gz BGSPIPZDRGNSFQ-JTQLQIEISA-N 0 0 256.277 2.553 10 5 CFBERN O=[N+]([O-])c1ccc(-n2nccc2-c2ccccn2)cc1 ZINC000072190542 176336485 /nfs/dbraw/zinc/33/64/85/176336485.db2.gz JNEUEKRMMAVGKJ-UHFFFAOYSA-N 0 0 266.260 2.843 10 5 CFBERN COc1cc(NC[C@@H]2CCCC[C@@H]2O)ccc1[N+](=O)[O-] ZINC000077208362 177235046 /nfs/dbraw/zinc/23/50/46/177235046.db2.gz PQEYGVWPKMOJBW-GWCFXTLKSA-N 0 0 280.324 2.566 10 5 CFBERN CN(CC(=O)c1ccccc1)Cc1ccccc1[N+](=O)[O-] ZINC000077254027 177243264 /nfs/dbraw/zinc/24/32/64/177243264.db2.gz SZASPIOSOFCYDH-UHFFFAOYSA-N 0 0 284.315 2.910 10 5 CFBERN O=[N+]([O-])c1cc(Cl)ccc1OCCCCCO ZINC000051020340 260208243 /nfs/dbraw/zinc/20/82/43/260208243.db2.gz WDGCIILCARDTGV-UHFFFAOYSA-N 0 0 259.689 2.790 10 5 CFBERN O=[N+]([O-])c1cnc(N2CCCC[C@@H]2c2cn[nH]c2)s1 ZINC000190333699 280379143 /nfs/dbraw/zinc/37/91/43/280379143.db2.gz KSJJOCGSDLLDCH-SECBINFHSA-N 0 0 279.325 2.506 10 5 CFBERN Cc1cc([N+](=O)[O-])cc(Cl)c1N1CC[C@H](C)[C@H](O)C1 ZINC000302838375 280656725 /nfs/dbraw/zinc/65/67/25/280656725.db2.gz YJHCTMCTUQJJBQ-QPUJVOFHSA-N 0 0 284.743 2.764 10 5 CFBERN Cc1ccc(C2=Nc3cc([N+](=O)[O-])ccc3ON2)cc1 ZINC000048643359 280802075 /nfs/dbraw/zinc/80/20/75/280802075.db2.gz SCAJNSWCBZMSCN-UHFFFAOYSA-N 0 0 269.260 2.879 10 5 CFBERN CCCNC(=O)c1cc(NCCC)ccc1[N+](=O)[O-] ZINC000050724307 519897679 /nfs/dbraw/zinc/89/76/79/519897679.db2.gz ZRASZPBTKWSPMX-UHFFFAOYSA-N 0 0 265.313 2.557 10 5 CFBERN O=Cc1ccc(N(CC(F)(F)F)C2CC2)c([N+](=O)[O-])c1 ZINC000042770349 518202694 /nfs/dbraw/zinc/20/26/94/518202694.db2.gz CFWBWHSNTKWSSS-UHFFFAOYSA-N 0 0 288.225 2.938 10 5 CFBERN CC(=O)c1cc([N+](=O)[O-])ccc1Sc1nccn1C ZINC000061570376 518293080 /nfs/dbraw/zinc/29/30/80/518293080.db2.gz MKIBQOHFVFVIHZ-UHFFFAOYSA-N 0 0 277.305 2.682 10 5 CFBERN CC(C)CCCOCc1cc([N+](=O)[O-])ccc1NN ZINC000051149205 519642990 /nfs/dbraw/zinc/64/29/90/519642990.db2.gz SKWSXPKLXYHEDZ-UHFFFAOYSA-N 0 0 267.329 2.833 10 5 CFBERN CC(C)COCCNc1ncc(Cl)cc1[N+](=O)[O-] ZINC000157824597 519754926 /nfs/dbraw/zinc/75/49/26/519754926.db2.gz PLTACGFHZWSVNN-UHFFFAOYSA-N 0 0 273.720 2.728 10 5 CFBERN CCCNc1ccc([N+](=O)[O-])cc1CN1CCOC[C@H]1C ZINC000050813628 520171014 /nfs/dbraw/zinc/17/10/14/520171014.db2.gz VSQYECYMWSHNPK-GFCCVEGCSA-N 0 0 293.367 2.637 10 5 CFBERN CCNc1ccc([N+](=O)[O-])c(C(=O)N2C[C@@H]3CC[C@H]2C3)c1 ZINC000050778422 520325901 /nfs/dbraw/zinc/32/59/01/520325901.db2.gz RDSMAPJOSQEZHE-PWSUYJOCSA-N 0 0 289.335 2.651 10 5 CFBERN CCNc1ccc([N+](=O)[O-])cc1Cn1nc(C)cc1C ZINC000050818641 520330147 /nfs/dbraw/zinc/33/01/47/520330147.db2.gz QLKNLMQTVKNROB-UHFFFAOYSA-N 0 0 274.324 2.888 10 5 CFBERN CCNc1ccc([N+](=O)[O-])cc1CN1C[C@@H](C)OC[C@@H]1C ZINC000050813676 520330300 /nfs/dbraw/zinc/33/03/00/520330300.db2.gz COZPGTKFJIHURI-NWDGAFQWSA-N 0 0 293.367 2.636 10 5 CFBERN CCC[C@@H](Nc1ncccc1[N+](=O)[O-])C(=O)OC(C)(C)C ZINC000159983511 520797894 /nfs/dbraw/zinc/79/78/94/520797894.db2.gz IWHXQGJARSKAEJ-SNVBAGLBSA-N 0 0 295.339 2.912 10 5 CFBERN CCOC(=O)[C@@H](C)Nc1ccc2ncccc2c1[N+](=O)[O-] ZINC000049374256 521030946 /nfs/dbraw/zinc/03/09/46/521030946.db2.gz HDLGUBMMKVNCEW-SECBINFHSA-N 0 0 289.291 2.507 10 5 CFBERN CCOC(=O)[C@H](C)Nc1ccc([N+](=O)[O-])c2ncccc12 ZINC000049374464 521214526 /nfs/dbraw/zinc/21/45/26/521214526.db2.gz GAWNKHRHFMZLKG-VIFPVBQESA-N 0 0 289.291 2.507 10 5 CFBERN CCN(Cc1ccc(NN)c([N+](=O)[O-])c1)c1ccccc1 ZINC000051146975 521323629 /nfs/dbraw/zinc/32/36/29/521323629.db2.gz APYCUYCTNKFLBP-UHFFFAOYSA-N 0 0 286.335 2.907 10 5 CFBERN CCC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1NC ZINC000048176506 521348726 /nfs/dbraw/zinc/34/87/26/521348726.db2.gz KRDLMPQQRWNFFV-UHFFFAOYSA-N 0 0 265.313 2.555 10 5 CFBERN CC[C@H](C)[C@@H](C)NC(=O)c1cc(NC)c(F)cc1[N+](=O)[O-] ZINC000050776566 521817207 /nfs/dbraw/zinc/81/72/07/521817207.db2.gz 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ZINC000050374989 523981553 /nfs/dbraw/zinc/98/15/53/523981553.db2.gz QCLLICVOSROLFM-RYUDHWBXSA-N 0 0 254.261 2.713 10 5 CFBERN CCc1ccc(NCc2cnccn2)cc1[N+](=O)[O-] ZINC000054766256 523994958 /nfs/dbraw/zinc/99/49/58/523994958.db2.gz FHUZJXWHFJNQHX-UHFFFAOYSA-N 0 0 258.281 2.559 10 5 CFBERN C[C@@H]1CCC[C@@H](NC(=O)c2cc(N)c(F)cc2[N+](=O)[O-])C1 ZINC000050701920 524312630 /nfs/dbraw/zinc/31/26/30/524312630.db2.gz CRJPVNOVBCQLEI-RKDXNWHRSA-N 0 0 295.314 2.625 10 5 CFBERN Cc1cccc(NCCOCC(C)C)c1[N+](=O)[O-] ZINC000218839144 524676393 /nfs/dbraw/zinc/67/63/93/524676393.db2.gz ISOJYPLKVKXHTG-UHFFFAOYSA-N 0 0 252.314 2.988 10 5 CFBERN Cc1cc(NC(=O)c2cccc(F)c2N)ccc1[N+](=O)[O-] ZINC000054211481 525252505 /nfs/dbraw/zinc/25/25/05/525252505.db2.gz MTKZKQRMCPIATI-UHFFFAOYSA-N 0 0 289.266 2.877 10 5 CFBERN Cc1ccc(N[C@@H](CO)CC(C)C)cc1[N+](=O)[O-] ZINC000061700916 525311856 /nfs/dbraw/zinc/31/18/56/525311856.db2.gz BJWGIWGFIJKRTK-GFCCVEGCSA-N 0 0 252.314 2.722 10 5 CFBERN Cc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1COc2ccccc21 ZINC000194858654 526075040 /nfs/dbraw/zinc/07/50/40/526075040.db2.gz DBPMPNRECCPEKS-CQSZACIVSA-N 0 0 298.298 2.767 10 5 CFBERN Cc1cnc([C@@H](C)Nc2nc3sccn3c2[N+](=O)[O-])o1 ZINC000226548054 526129891 /nfs/dbraw/zinc/12/98/91/526129891.db2.gz LIVMGCCGFHIAAK-SSDOTTSWSA-N 0 0 293.308 2.774 10 5 CFBERN C[C@H]1CCCC[C@H]1CNC(=O)c1cc(N)ccc1[N+](=O)[O-] ZINC000050706154 526260671 /nfs/dbraw/zinc/26/06/71/526260671.db2.gz BYIMNRFKQUNAFE-QWRGUYRKSA-N 0 0 291.351 2.733 10 5 CFBERN C[C@H]1CCCN(C(=O)c2cc(F)c(F)cc2[N+](=O)[O-])C1 ZINC000050037219 526266713 /nfs/dbraw/zinc/26/67/13/526266713.db2.gz HEXGACWKILDJTH-QMMMGPOBSA-N 0 0 284.262 2.745 10 5 CFBERN Cc1nnc(SCc2ccc(N)c([N+](=O)[O-])c2)s1 ZINC000050838875 526386549 /nfs/dbraw/zinc/38/65/49/526386549.db2.gz AFTIBLNEWYSARD-UHFFFAOYSA-N 0 0 282.350 2.629 10 5 CFBERN O=[N+]([O-])c1c(Cl)ncnc1NCc1cccs1 ZINC000050454925 527320008 /nfs/dbraw/zinc/32/00/08/527320008.db2.gz HPQMDKYIQUWVSM-UHFFFAOYSA-N 0 0 270.701 2.712 10 5 CFBERN O=[N+]([O-])c1cc(F)ccc1NCCC1=CCOCC1 ZINC000158031802 527336981 /nfs/dbraw/zinc/33/69/81/527336981.db2.gz SBIQJPUMYIKFFO-UHFFFAOYSA-N 0 0 266.272 2.883 10 5 CFBERN O=[N+]([O-])c1cc(F)ccc1Oc1cncc(Cl)n1 ZINC000052064957 527338605 /nfs/dbraw/zinc/33/86/05/527338605.db2.gz PMUZMNMCPOAYKT-UHFFFAOYSA-N 0 0 269.619 2.970 10 5 CFBERN O=[N+]([O-])c1ccc(F)cc1NCCc1ccco1 ZINC000052119931 527357406 /nfs/dbraw/zinc/35/74/06/527357406.db2.gz LIKVTKBYOWVYFB-UHFFFAOYSA-N 0 0 250.229 2.982 10 5 CFBERN O=[N+]([O-])c1ccc(NCCC2=CCOCC2)c(F)c1 ZINC000158033670 527364290 /nfs/dbraw/zinc/36/42/90/527364290.db2.gz ZJVOOGGRQVYHGR-UHFFFAOYSA-N 0 0 266.272 2.883 10 5 CFBERN Cn1cccc1CNc1cc([N+](=O)[O-])c(F)cc1F ZINC000050595560 527400545 /nfs/dbraw/zinc/40/05/45/527400545.db2.gz GFAADNLRYXUSHQ-UHFFFAOYSA-N 0 0 267.235 2.824 10 5 CFBERN O=[N+]([O-])c1ccnc(N[C@H]2CCc3ccccc3C2)c1 ZINC000051632472 527408238 /nfs/dbraw/zinc/40/82/38/527408238.db2.gz VGAOJJRPTKHJAU-ZDUSSCGKSA-N 0 0 269.304 2.959 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Cc1ccc([C@H](C)n2ncc([N+](=O)[O-])c2N)c(C)c1 ZINC000043669614 175086706 /nfs/dbraw/zinc/08/67/06/175086706.db2.gz JMMASCIJPNVJKY-JTQLQIEISA-N 0 0 260.297 2.600 10 5 CFBERN CC[C@@H](c1ccc(F)cc1)n1ncc([N+](=O)[O-])c1N ZINC000043669693 175086869 /nfs/dbraw/zinc/08/68/69/175086869.db2.gz GLPGPYOTCUYNLM-JTQLQIEISA-N 0 0 264.260 2.512 10 5 CFBERN Cc1nn([C@@H](c2cccs2)C(C)C)c(N)c1[N+](=O)[O-] ZINC000043671032 175086992 /nfs/dbraw/zinc/08/69/92/175086992.db2.gz QGICFECUSBIAQY-SNVBAGLBSA-N 0 0 280.353 2.989 10 5 CFBERN CCc1ccc([C@H](CC)n2ncc([N+](=O)[O-])c2N)cc1 ZINC000043669976 175087013 /nfs/dbraw/zinc/08/70/13/175087013.db2.gz CDEJOLHZSYIAAQ-LBPRGKRZSA-N 0 0 274.324 2.935 10 5 CFBERN Cc1nn([C@@H](C)c2ccccc2C)c(N)c1[N+](=O)[O-] ZINC000043670486 175087025 /nfs/dbraw/zinc/08/70/25/175087025.db2.gz BFPCCOSDVXLAQH-JTQLQIEISA-N 0 0 260.297 2.600 10 5 CFBERN CC[C@@H](c1ccccc1)n1nc(C)c([N+](=O)[O-])c1N ZINC000043670628 175087044 /nfs/dbraw/zinc/08/70/44/175087044.db2.gz IBCZISVBCQKIOF-NSHDSACASA-N 0 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O=[N+]([O-])c1ccc(CO)c(Cl)c1Br ZINC000575677903 382784967 /nfs/dbraw/zinc/78/49/67/382784967.db2.gz NEYBQXVYTDHJQJ-UHFFFAOYSA-N 0 0 266.478 2.503 10 5 CFBERN COC(=O)c1c(OC(F)(F)F)cc(C)cc1[N+](=O)[O-] ZINC000575679162 382785207 /nfs/dbraw/zinc/78/52/07/382785207.db2.gz NAIXVVOCGDEILY-UHFFFAOYSA-N 0 0 279.170 2.588 10 5 CFBERN COC(=O)c1cc(C)c([N+](=O)[O-])cc1C(F)(F)F ZINC000575679551 382785528 /nfs/dbraw/zinc/78/55/28/382785528.db2.gz XFFMLCMCVJBEHB-UHFFFAOYSA-N 0 0 263.171 2.709 10 5 CFBERN COC(=O)Cc1cc(C)c(C(F)(F)F)c([N+](=O)[O-])c1 ZINC000575679538 382785665 /nfs/dbraw/zinc/78/56/65/382785665.db2.gz WKVXDSVAZPZLHR-UHFFFAOYSA-N 0 0 277.198 2.638 10 5 CFBERN O=Cc1ccc([N+](=O)[O-])c(Br)c1OC(F)F ZINC000575682989 382786635 /nfs/dbraw/zinc/78/66/35/382786635.db2.gz JHGJMSFIFPASIX-UHFFFAOYSA-N 0 0 296.023 2.771 10 5 CFBERN O=Cc1ccc([N+](=O)[O-])c(OC(F)F)c1Br ZINC000575682931 382786658 /nfs/dbraw/zinc/78/66/58/382786658.db2.gz GQRXTBFVVMHEBH-UHFFFAOYSA-N 0 0 296.023 2.771 10 5 CFBERN O=[N+]([O-])c1cc(Cl)c(CO)c(C(F)(F)F)c1 ZINC000575696580 382789880 /nfs/dbraw/zinc/78/98/80/382789880.db2.gz XLXQJPYYBMUZNR-UHFFFAOYSA-N 0 0 255.579 2.759 10 5 CFBERN O=[N+]([O-])c1cc(C(F)(F)F)cc(Cl)c1CO ZINC000575696737 382789947 /nfs/dbraw/zinc/78/99/47/382789947.db2.gz ZMHFRTWYTSKLGA-UHFFFAOYSA-N 0 0 255.579 2.759 10 5 CFBERN CCOC(=O)Cc1cc(Cl)cc([N+](=O)[O-])c1OCC ZINC000575700027 382791023 /nfs/dbraw/zinc/79/10/23/382791023.db2.gz IUJBILZINBKZOF-UHFFFAOYSA-N 0 0 287.699 2.753 10 5 CFBERN CCOC(=O)c1c(Cl)cc([N+](=O)[O-])cc1OCC ZINC000575699986 382791029 /nfs/dbraw/zinc/79/10/29/382791029.db2.gz ILZSQQPJECFQGK-UHFFFAOYSA-N 0 0 273.672 2.824 10 5 CFBERN Nc1cc(Cl)cc(Br)c1[N+](=O)[O-] ZINC000575719726 382795560 /nfs/dbraw/zinc/79/55/60/382795560.db2.gz HFKDFBIJOTYOMN-UHFFFAOYSA-N 0 0 251.467 2.593 10 5 CFBERN Nc1ccc(Cl)c(Br)c1[N+](=O)[O-] ZINC000575719771 382795580 /nfs/dbraw/zinc/79/55/80/382795580.db2.gz JDWRKJNAVOGBGN-UHFFFAOYSA-N 0 0 251.467 2.593 10 5 CFBERN CCOC(=O)c1cccc([N+](=O)[O-])c1OC(F)(F)F ZINC000575345590 382760324 /nfs/dbraw/zinc/76/03/24/382760324.db2.gz CJYFKKVJLYFNDI-UHFFFAOYSA-N 0 0 279.170 2.670 10 5 CFBERN Nc1ccc(OC(F)F)c([N+](=O)[O-])c1Br ZINC000575722319 382795959 /nfs/dbraw/zinc/79/59/59/382795959.db2.gz GPAQEBMYTSPUBG-UHFFFAOYSA-N 0 0 283.028 2.541 10 5 CFBERN Nc1cc(OC(F)F)c(Br)c([N+](=O)[O-])c1 ZINC000575722332 382796022 /nfs/dbraw/zinc/79/60/22/382796022.db2.gz HIIZGIBXHMFGME-UHFFFAOYSA-N 0 0 283.028 2.541 10 5 CFBERN CC[C@H]1C[C@@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000227012722 382832233 /nfs/dbraw/zinc/83/22/33/382832233.db2.gz LNSJCSVJARUVQQ-XVKPBYJWSA-N 0 0 251.242 2.713 10 5 CFBERN O=[N+]([O-])c1cc(OC(F)(F)F)cnc1C(F)(F)F ZINC000514257212 383153718 /nfs/dbraw/zinc/15/37/18/383153718.db2.gz XNKIBTKMADCSPR-UHFFFAOYSA-N 0 0 276.092 2.907 10 5 CFBERN O=[N+]([O-])c1cc(C(F)F)cc(OC(F)(F)F)n1 ZINC000514258537 383154076 /nfs/dbraw/zinc/15/40/76/383154076.db2.gz YWGRWXJOJYTQER-UHFFFAOYSA-N 0 0 258.102 2.826 10 5 CFBERN CN(C)c1cccc(OC(F)(F)F)c1[N+](=O)[O-] ZINC000514258295 383154094 /nfs/dbraw/zinc/15/40/94/383154094.db2.gz OFOIHFLBOIXEHO-UHFFFAOYSA-N 0 0 250.176 2.559 10 5 CFBERN O=[N+]([O-])c1ccc(OC(F)(F)F)cc1OCF ZINC000514259222 383154165 /nfs/dbraw/zinc/15/41/65/383154165.db2.gz DMPUBFHDFLGOLK-UHFFFAOYSA-N 0 0 255.123 2.799 10 5 CFBERN C[C@H]1CN(Cc2ccc([N+](=O)[O-])cc2F)CCS1 ZINC000267052607 384287938 /nfs/dbraw/zinc/28/79/38/384287938.db2.gz QWYKRIRITAAYAD-VIFPVBQESA-N 0 0 270.329 2.671 10 5 CFBERN Cc1ccc([N+](=O)[O-])c(NCC2C[C@@H](C)O[C@H](C)C2)n1 ZINC000281797357 195386142 /nfs/dbraw/zinc/38/61/42/195386142.db2.gz ICMPBAFLLDCEHV-GHMZBOCLSA-N 0 0 279.340 2.914 10 5 CFBERN Cn1cc(C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cn1 ZINC000264688015 131486929 /nfs/dbraw/zinc/48/69/29/131486929.db2.gz XILNIISELZRESO-UHFFFAOYSA-N 0 0 286.335 2.712 10 5 CFBERN O=C(NCc1cccc([N+](=O)[O-])c1)Oc1ccccc1 ZINC000070286579 393638123 /nfs/dbraw/zinc/63/81/23/393638123.db2.gz MUWOBRYEPFTMFS-UHFFFAOYSA-N 0 0 272.260 2.883 10 5 CFBERN Cc1ccnc(NCC2C[C@@H](C)O[C@H](C)C2)c1[N+](=O)[O-] ZINC000281989559 394106234 /nfs/dbraw/zinc/10/62/34/394106234.db2.gz WJGYPQPKQRAQNL-GHMZBOCLSA-N 0 0 279.340 2.914 10 5 CFBERN Cc1cc(N[C@@H]2CCO[C@H]2C)c(F)cc1[N+](=O)[O-] ZINC000292638534 394275978 /nfs/dbraw/zinc/27/59/78/394275978.db2.gz ONJKUQJNVQIGRS-WCBMZHEXSA-N 0 0 254.261 2.632 10 5 CFBERN CCOC(=O)[C@]1(C)CCN(c2ccc(F)cc2[N+](=O)[O-])C1 ZINC000154888943 394304370 /nfs/dbraw/zinc/30/43/70/394304370.db2.gz MKYGQYGLKGUGFD-CQSZACIVSA-N 0 0 296.298 2.513 10 5 CFBERN Cc1ccc(N2CCC[C@](C)(CO)C2)c([N+](=O)[O-])c1 ZINC000132670012 292134257 /nfs/dbraw/zinc/13/42/57/292134257.db2.gz SDXCDBBZCYVLGK-AWEZNQCLSA-N 0 0 264.325 2.502 10 5 CFBERN Cc1ccc2ccc(-c3nsc(N)n3)nc2c1[N+](=O)[O-] ZINC000067173877 292384781 /nfs/dbraw/zinc/38/47/81/292384781.db2.gz HDHMWJMRGSITEZ-UHFFFAOYSA-N 0 0 287.304 2.552 10 5 CFBERN Cc1cc(C)cc(Nc2c(C)c[nH]c(=O)c2[N+](=O)[O-])c1 ZINC000005892065 170150993 /nfs/dbraw/zinc/15/09/93/170150993.db2.gz FUPRFIZUIOELKY-UHFFFAOYSA-N 0 0 273.292 2.952 10 5 CFBERN O=C(COc1cccnc1[N+](=O)[O-])c1ccccc1Cl ZINC000005970912 170164362 /nfs/dbraw/zinc/16/43/62/170164362.db2.gz CUKCEMWTRZTSMH-UHFFFAOYSA-N 0 0 292.678 2.905 10 5 CFBERN CCN(CC)C(=S)Nc1ccc([N+](=O)[O-])cc1OC ZINC000006629821 170220259 /nfs/dbraw/zinc/22/02/59/170220259.db2.gz KPCYFJAZZHTRRJ-UHFFFAOYSA-N 0 0 283.353 2.642 10 5 CFBERN O=C1NC(c2ccccc2)=C([N+](=O)[O-])[C@H](c2ccccc2)N1 ZINC000006665779 170224329 /nfs/dbraw/zinc/22/43/29/170224329.db2.gz MNSGYEZSEDWFPL-ZDUSSCGKSA-N 0 0 295.298 2.686 10 5 CFBERN Nc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/c1ccccc1 ZINC000006896588 170253821 /nfs/dbraw/zinc/25/38/21/170253821.db2.gz OOYGHWKSUXMZEF-RMKNXTFCSA-N 0 0 283.287 2.829 10 5 CFBERN Cc1cc(NC(=S)Nc2cccc([N+](=O)[O-])c2)no1 ZINC000013839740 170604025 /nfs/dbraw/zinc/60/40/25/170604025.db2.gz VEULIZXQFXYUDY-UHFFFAOYSA-N 0 0 278.293 2.700 10 5 CFBERN C[C@@H](NCc1cccnc1)c1ccccc1[N+](=O)[O-] ZINC000020526218 171239433 /nfs/dbraw/zinc/23/94/33/171239433.db2.gz KRSSTULBURDMAW-LLVKDONJSA-N 0 0 257.293 2.841 10 5 CFBERN COc1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1O ZINC000021002501 171284685 /nfs/dbraw/zinc/28/46/85/171284685.db2.gz WTBAXLXBNIUVAH-UHFFFAOYSA-N 0 0 288.259 2.561 10 5 CFBERN CN(C)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000033505884 171808475 /nfs/dbraw/zinc/80/84/75/171808475.db2.gz KPBNSZCYEQDSGS-UHFFFAOYSA-N 0 0 279.174 2.588 10 5 CFBERN C[C@@H](Nc1ccc([N+](=O)[O-])c2nonc21)c1ccco1 ZINC000035135134 172002491 /nfs/dbraw/zinc/00/24/91/172002491.db2.gz NXDDMNKYJLCFLE-SSDOTTSWSA-N 0 0 274.236 2.897 10 5 CFBERN COc1ccc([C@H](N)c2ccc([N+](=O)[O-])o2)c(C)c1 ZINC000035381168 172163843 /nfs/dbraw/zinc/16/38/43/172163843.db2.gz WKLFESWKZGWEPM-ZDUSSCGKSA-N 0 0 262.265 2.553 10 5 CFBERN CCCCN(C)c1ccc([C@@H](C)O)cc1[N+](=O)[O-] ZINC000035631245 172313323 /nfs/dbraw/zinc/31/33/23/172313323.db2.gz IXJQNLFBMXZKRI-SNVBAGLBSA-N 0 0 252.314 2.884 10 5 CFBERN Cc1ccc([C@@H](C)Nc2cnn(C)c2)cc1[N+](=O)[O-] ZINC000035737503 172391065 /nfs/dbraw/zinc/39/10/65/172391065.db2.gz BRYULQGPAWTQNF-SNVBAGLBSA-N 0 0 260.297 2.810 10 5 CFBERN O=[N+]([O-])c1ccc(CNCc2ccccc2F)o1 ZINC000037211950 173033601 /nfs/dbraw/zinc/03/36/01/173033601.db2.gz NRRSDJFAHLEMMR-UHFFFAOYSA-N 0 0 250.229 2.617 10 5 CFBERN CCCCCOc1cc([N+](=O)[O-])c(C=O)cc1OC ZINC000037226412 173046514 /nfs/dbraw/zinc/04/65/14/173046514.db2.gz QOUIPOAQZYARNF-UHFFFAOYSA-N 0 0 267.281 2.985 10 5 CFBERN C[C@@H](C1CC1)N(C)CC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000037338714 173139047 /nfs/dbraw/zinc/13/90/47/173139047.db2.gz XMAYGSNNLYSDIJ-JTQLQIEISA-N 0 0 262.309 2.508 10 5 CFBERN CON(C)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1 ZINC000037974786 173929380 /nfs/dbraw/zinc/92/93/80/173929380.db2.gz XZBCYETVTIAJOG-UHFFFAOYSA-N 0 0 279.079 2.535 10 5 CFBERN CC(=O)c1ccc(-n2cc(Cl)cn2)c([N+](=O)[O-])c1 ZINC000038053620 174064966 /nfs/dbraw/zinc/06/49/66/174064966.db2.gz VAYQQODOPIAGNA-UHFFFAOYSA-N 0 0 265.656 2.637 10 5 CFBERN CC(=O)CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000038718701 174153795 /nfs/dbraw/zinc/15/37/95/174153795.db2.gz MNKDNJLBNSOROP-UHFFFAOYSA-N 0 0 289.316 2.733 10 5 CFBERN COc1cc([N+](=O)[O-])ccc1NCc1cscn1 ZINC000040431091 174259756 /nfs/dbraw/zinc/25/97/56/174259756.db2.gz BYFQWHQVUPDOOS-UHFFFAOYSA-N 0 0 265.294 2.672 10 5 CFBERN Cc1cc(N(CCCO)C(C)C)ccc1[N+](=O)[O-] ZINC000040453256 174266737 /nfs/dbraw/zinc/26/67/37/174266737.db2.gz WVCONZYXGGTGGO-UHFFFAOYSA-N 0 0 252.314 2.500 10 5 CFBERN COc1cccc(Nc2ncnc(Cl)c2[N+](=O)[O-])c1 ZINC000040571137 174338578 /nfs/dbraw/zinc/33/85/78/174338578.db2.gz KDLZPPGUTHMMCU-UHFFFAOYSA-N 0 0 280.671 2.790 10 5 CFBERN CNc1ncnc(Nc2cc(C)cc(C)c2)c1[N+](=O)[O-] ZINC000040582923 174345497 /nfs/dbraw/zinc/34/54/97/174345497.db2.gz XMFDQWMDZPKKID-UHFFFAOYSA-N 0 0 273.296 2.787 10 5 CFBERN CNc1ncnc(Nc2ccc(C)c(C)c2)c1[N+](=O)[O-] ZINC000040589908 174346513 /nfs/dbraw/zinc/34/65/13/174346513.db2.gz DDEDLIKFKFSLEJ-UHFFFAOYSA-N 0 0 273.296 2.787 10 5 CFBERN CNc1ncnc(Sc2ccc(C)cc2)c1[N+](=O)[O-] ZINC000040595803 174348568 /nfs/dbraw/zinc/34/85/68/174348568.db2.gz OMVGVNBCERXMHZ-UHFFFAOYSA-N 0 0 276.321 2.886 10 5 CFBERN CC(C)Nc1ncnc(NCc2ccccc2)c1[N+](=O)[O-] ZINC000040597278 174349304 /nfs/dbraw/zinc/34/93/04/174349304.db2.gz XGLCFLMRIDYWOI-UHFFFAOYSA-N 0 0 287.323 2.817 10 5 CFBERN Cc1ccc(Nc2ncnc(N(C)C)c2[N+](=O)[O-])c(C)c1 ZINC000040608361 174353042 /nfs/dbraw/zinc/35/30/42/174353042.db2.gz KGUIZSNWZQNPSA-UHFFFAOYSA-N 0 0 287.323 2.811 10 5 CFBERN CN(C)c1ncnc(Sc2ccccc2)c1[N+](=O)[O-] ZINC000040608469 174353182 /nfs/dbraw/zinc/35/31/82/174353182.db2.gz KLYUGQCQQNANML-UHFFFAOYSA-N 0 0 276.321 2.602 10 5 CFBERN Cc1ccc(Sc2ncnc(N(C)C)c2[N+](=O)[O-])cc1 ZINC000040608473 174353288 /nfs/dbraw/zinc/35/32/88/174353288.db2.gz DICUUJCQEGBSBG-UHFFFAOYSA-N 0 0 290.348 2.910 10 5 CFBERN Cn1ccnc1CCNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000040639695 174363853 /nfs/dbraw/zinc/36/38/53/174363853.db2.gz IIDVIJYRRMDRED-UHFFFAOYSA-N 0 0 280.715 2.636 10 5 CFBERN O=[N+]([O-])c1c(Sc2ccccc2)ncnc1-n1ccnc1 ZINC000040650184 174364981 /nfs/dbraw/zinc/36/49/81/174364981.db2.gz XQSZGDBVCKEWEH-UHFFFAOYSA-N 0 0 299.315 2.722 10 5 CFBERN CCOc1ncnc(Nc2ccc(F)c(F)c2)c1[N+](=O)[O-] ZINC000040659612 174365953 /nfs/dbraw/zinc/36/59/53/174365953.db2.gz STFSONITAPHABN-UHFFFAOYSA-N 0 0 296.233 2.805 10 5 CFBERN CC(C)(C)Cc1cc(N)n(-c2cccc([N+](=O)[O-])c2)n1 ZINC000040671024 174369133 /nfs/dbraw/zinc/36/91/33/174369133.db2.gz MLDZKZCTBCAANO-UHFFFAOYSA-N 0 0 274.324 2.951 10 5 CFBERN CCc1ccc(NC(=O)c2c(C)n[nH]c2C)cc1[N+](=O)[O-] ZINC000040833371 174415783 /nfs/dbraw/zinc/41/57/83/174415783.db2.gz QCGMOYRZEVYZPE-UHFFFAOYSA-N 0 0 288.307 2.749 10 5 CFBERN CCCNC(=O)[C@H](C)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000042293980 174675772 /nfs/dbraw/zinc/67/57/72/174675772.db2.gz SLZSFLCJPHCCIF-QMMMGPOBSA-N 0 0 285.731 2.575 10 5 CFBERN CC(C)CN(c1ccc([N+](=O)[O-])cc1CO)C1CC1 ZINC000042558125 174794123 /nfs/dbraw/zinc/79/41/23/174794123.db2.gz LZWUCOGXUKYVHR-UHFFFAOYSA-N 0 0 264.325 2.712 10 5 CFBERN CC(C)Cc1c(N)n[nH]c1-c1cccc([N+](=O)[O-])c1 ZINC000043375473 175029685 /nfs/dbraw/zinc/02/96/85/175029685.db2.gz MRBGMDJBYPFNHB-UHFFFAOYSA-N 0 0 260.297 2.766 10 5 CFBERN COC(=O)[C@H](CC(C)C)Nc1ccc(C)cc1[N+](=O)[O-] ZINC000043436366 175045528 /nfs/dbraw/zinc/04/55/28/175045528.db2.gz ZUOXQYHMCGBCNK-LBPRGKRZSA-N 0 0 280.324 2.903 10 5 CFBERN COc1ccc(Oc2nccnc2Cl)c([N+](=O)[O-])c1 ZINC000043536912 175063371 /nfs/dbraw/zinc/06/33/71/175063371.db2.gz KRTFSDICKYQLQP-UHFFFAOYSA-N 0 0 281.655 2.839 10 5 CFBERN C[C@@H]1C[C@@H](n2ncc([N+](=O)[O-])c2N)CC(C)(C)C1 ZINC000043669773 175086806 /nfs/dbraw/zinc/08/68/06/175086806.db2.gz QFFMWLQXVCWECY-RKDXNWHRSA-N 0 0 252.318 2.761 10 5 CFBERN COc1ccc(C)cc1[C@@H](C)n1nc(C)c([N+](=O)[O-])c1N ZINC000043670512 175086999 /nfs/dbraw/zinc/08/69/99/175086999.db2.gz VSPHXAFSCFLZQL-SNVBAGLBSA-N 0 0 290.323 2.608 10 5 CFBERN CCC1CCC(n2nc(C)c([N+](=O)[O-])c2N)CC1 ZINC000043670262 175087012 /nfs/dbraw/zinc/08/70/12/175087012.db2.gz 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ZINC000536951551 330382338 /nfs/dbraw/zinc/38/23/38/330382338.db2.gz SMNHGEDCLFDNJN-UHFFFAOYSA-N 0 0 299.330 2.791 10 5 CFBERN CC(C)CN(C(=O)c1cc(N)c(F)cc1[N+](=O)[O-])C1CC1 ZINC000050707914 519707147 /nfs/dbraw/zinc/70/71/47/519707147.db2.gz BPFMZDIROUBXAG-UHFFFAOYSA-N 0 0 295.314 2.577 10 5 CFBERN CC(C)CN(CC(C)C)C(=O)c1cc(N)ccc1[N+](=O)[O-] ZINC000050706095 519713370 /nfs/dbraw/zinc/71/33/70/519713370.db2.gz OBOMZHBTUKFNLI-UHFFFAOYSA-N 0 0 293.367 2.931 10 5 CFBERN CCN(C(=O)c1cc(N)c(F)cc1[N+](=O)[O-])C1CCCC1 ZINC000050702735 520070531 /nfs/dbraw/zinc/07/05/31/520070531.db2.gz DBUMSJRLQRAWOW-UHFFFAOYSA-N 0 0 295.314 2.721 10 5 CFBERN CCNc1cc(C(=O)N(CC)CC)c([N+](=O)[O-])cc1F ZINC000050724672 520258891 /nfs/dbraw/zinc/25/88/91/520258891.db2.gz UPKALEWTZCETDP-UHFFFAOYSA-N 0 0 283.303 2.648 10 5 CFBERN CCNc1ccc(Cn2ccnc2CC)cc1[N+](=O)[O-] ZINC000050830083 520316668 /nfs/dbraw/zinc/31/66/68/520316668.db2.gz KFCMVBRHVQCFJX-UHFFFAOYSA-N 0 0 274.324 2.834 10 5 CFBERN 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289.291 2.507 10 5 CFBERN CCC[C@H](C)N(C)C(=O)c1cc(NC)ccc1[N+](=O)[O-] ZINC000050756038 521031670 /nfs/dbraw/zinc/03/16/70/521031670.db2.gz YSBBPXUUZIWOIQ-JTQLQIEISA-N 0 0 279.340 2.897 10 5 CFBERN CCC[C@H](N[C@H](C)C(=O)OCC)c1cccc([N+](=O)[O-])c1 ZINC000049369192 521172866 /nfs/dbraw/zinc/17/28/66/521172866.db2.gz NGLLACBIVXQMML-RISCZKNCSA-N 0 0 294.351 2.977 10 5 CFBERN CCCc1cc(N)nc(-c2ccccc2[N+](=O)[O-])n1 ZINC000050845863 521366336 /nfs/dbraw/zinc/36/63/36/521366336.db2.gz ARLWFQPQOJGTTF-UHFFFAOYSA-N 0 0 258.281 2.587 10 5 CFBERN CCN(Cc1ccncc1)c1ccc([N+](=O)[O-])cc1CO ZINC000049024518 521425821 /nfs/dbraw/zinc/42/58/21/521425821.db2.gz NRYRFUJKFLHYQC-UHFFFAOYSA-N 0 0 287.319 2.509 10 5 CFBERN CCCN(CC)C(=O)c1cc([N+](=O)[O-])ccc1NCC ZINC000050747069 521604509 /nfs/dbraw/zinc/60/45/09/521604509.db2.gz QKHPVYUGEXTKBU-UHFFFAOYSA-N 0 0 279.340 2.899 10 5 CFBERN CCCN(CC1CC1)C(=O)c1cc(N)c(F)cc1[N+](=O)[O-] ZINC000050707582 521623470 /nfs/dbraw/zinc/62/34/70/521623470.db2.gz IRXQPINMCROJFC-UHFFFAOYSA-N 0 0 295.314 2.578 10 5 CFBERN CCCN(CCC)C(=O)c1cc(N)c(F)cc1[N+](=O)[O-] ZINC000050698191 521641046 /nfs/dbraw/zinc/64/10/46/521641046.db2.gz AVTRFLXKIRWPBB-UHFFFAOYSA-N 0 0 283.303 2.578 10 5 CFBERN CNc1c(Cl)cc(C(=O)N(C)CC2CC2)cc1[N+](=O)[O-] ZINC000050772602 522541373 /nfs/dbraw/zinc/54/13/73/522541373.db2.gz GKRMADNELNRBLH-UHFFFAOYSA-N 0 0 297.742 2.772 10 5 CFBERN CNc1ccc(COc2ccc([N+](=O)[O-])c(C)c2)cn1 ZINC000050830225 522613047 /nfs/dbraw/zinc/61/30/47/522613047.db2.gz JLAOMIRHYHWTSU-UHFFFAOYSA-N 0 0 273.292 2.919 10 5 CFBERN CNc1ccc(COc2cc([N+](=O)[O-])ccc2C)cn1 ZINC000050833119 522613556 /nfs/dbraw/zinc/61/35/56/522613556.db2.gz OTBJHNLUICLRFO-UHFFFAOYSA-N 0 0 273.292 2.919 10 5 CFBERN CNc1ccc([N+](=O)[O-])c(C(=O)N2CCC(C)(C)CC2)c1 ZINC000061824231 522638718 /nfs/dbraw/zinc/63/87/18/522638718.db2.gz JWXHWBCPTRJHIN-UHFFFAOYSA-N 0 0 291.351 2.899 10 5 CFBERN CNc1ccc([N+](=O)[O-])c(C(=O)N(C)[C@@H](C)C2CC2)c1 ZINC000050755313 522639064 /nfs/dbraw/zinc/63/90/64/522639064.db2.gz USTZJSRXOQHJHQ-VIFPVBQESA-N 0 0 277.324 2.507 10 5 CFBERN CNc1ccc([N+](=O)[O-])c(C(=O)N2CCC[C@H](C)[C@@H]2C)c1 ZINC000050770906 522639366 /nfs/dbraw/zinc/63/93/66/522639366.db2.gz QPPMDVRHBAIVAE-QWRGUYRKSA-N 0 0 291.351 2.897 10 5 CFBERN CNc1ccc([N+](=O)[O-])c(C(=O)NC2CCC(C)CC2)c1 ZINC000050723326 522639550 /nfs/dbraw/zinc/63/95/50/522639550.db2.gz WKDUECHHVRTJAX-UHFFFAOYSA-N 0 0 291.351 2.945 10 5 CFBERN CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCC[C@@H](C)[C@H]1C ZINC000050770809 522642386 /nfs/dbraw/zinc/64/23/86/522642386.db2.gz NCTYPBZLKHDNNW-GHMZBOCLSA-N 0 0 291.351 2.897 10 5 CFBERN CNc1ccc([N+](=O)[O-])cc1CSc1ncccn1 ZINC000050837424 522648380 /nfs/dbraw/zinc/64/83/80/522648380.db2.gz MTVVJLMEWCGBBK-UHFFFAOYSA-N 0 0 276.321 2.719 10 5 CFBERN CC[C@H](Nc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])C(C)C ZINC000049146431 522763972 /nfs/dbraw/zinc/76/39/72/522763972.db2.gz DUHUFIYAWIPIHF-JTQLQIEISA-N 0 0 290.323 2.678 10 5 CFBERN CC[C@H](Nc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2)C(C)C ZINC000049146433 522765821 /nfs/dbraw/zinc/76/58/21/522765821.db2.gz SUFRSYQBFZMJPU-VIFPVBQESA-N 0 0 293.323 2.772 10 5 CFBERN CC[C@H](Nc1ccc(C(N)=O)cc1[N+](=O)[O-])C(C)C ZINC000049146461 522765880 /nfs/dbraw/zinc/76/58/80/522765880.db2.gz JLFDGMRZRHVITB-JTQLQIEISA-N 0 0 265.313 2.540 10 5 CFBERN CC[C@@H](NC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1)C(C)C ZINC000050707838 522776041 /nfs/dbraw/zinc/77/60/41/522776041.db2.gz SSVHSHVDEANOFU-SNVBAGLBSA-N 0 0 299.758 2.995 10 5 CFBERN CC[C@@H](Nc1ccc(C(N)=O)cc1[N+](=O)[O-])C(C)C ZINC000049146462 522956937 /nfs/dbraw/zinc/95/69/37/522956937.db2.gz JLFDGMRZRHVITB-SNVBAGLBSA-N 0 0 265.313 2.540 10 5 CFBERN CN(Cc1cc([N+](=O)[O-])ccc1N)c1ccc(F)cc1 ZINC000050815757 523184729 /nfs/dbraw/zinc/18/47/29/523184729.db2.gz XIUWTLUNMMHZJA-UHFFFAOYSA-N 0 0 275.283 2.953 10 5 CFBERN CN(Cc1cccc(F)c1)Cc1cc([N+](=O)[O-])ccc1N ZINC000050812427 523310556 /nfs/dbraw/zinc/31/05/56/523310556.db2.gz SLXJLCCYYUOFLP-UHFFFAOYSA-N 0 0 289.310 2.948 10 5 CFBERN CN(Cc1cccc(F)c1)c1ncnc(Cl)c1[N+](=O)[O-] ZINC000050454818 523314749 /nfs/dbraw/zinc/31/47/49/523314749.db2.gz QDVMRPMCRGSWPO-UHFFFAOYSA-N 0 0 296.689 2.814 10 5 CFBERN CC[C@@H]1C[C@@H]1Nc1c(Br)cncc1[N+](=O)[O-] ZINC000231629784 523548911 /nfs/dbraw/zinc/54/89/11/523548911.db2.gz IZXBRSSUCICNNZ-SVRRBLITSA-N 0 0 286.129 2.963 10 5 CFBERN CC[C@@H]1C[C@H]1Nc1c(Br)cncc1[N+](=O)[O-] ZINC000231629790 523588816 /nfs/dbraw/zinc/58/88/16/523588816.db2.gz IZXBRSSUCICNNZ-HTRCEHHLSA-N 0 0 286.129 2.963 10 5 CFBERN CCc1c(C)nc(-c2cc([N+](=O)[O-])ccc2C)nc1N ZINC000050845464 523707897 /nfs/dbraw/zinc/70/78/97/523707897.db2.gz AEOWKLPGBCRLOI-UHFFFAOYSA-N 0 0 272.308 2.813 10 5 CFBERN CCc1c(C)nc(-c2cccc([N+](=O)[O-])c2)nc1N ZINC000050845290 523710341 /nfs/dbraw/zinc/71/03/41/523710341.db2.gz KZUXSDWAWVQGJB-UHFFFAOYSA-N 0 0 258.281 2.505 10 5 CFBERN CN(C(=O)c1cc(N)c(F)cc1[N+](=O)[O-])c1ccccc1 ZINC000050697616 523922084 /nfs/dbraw/zinc/92/20/84/523922084.db2.gz OPBXADJWHZZDGO-UHFFFAOYSA-N 0 0 289.266 2.593 10 5 CFBERN CO[C@H]1CCC[C@H]1Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000061701084 523987918 /nfs/dbraw/zinc/98/79/18/523987918.db2.gz DYBMGCCQZJJDCN-YPMHNXCESA-N 0 0 250.298 2.883 10 5 CFBERN Cc1cc(C)nc(Sc2ccc([N+](=O)[O-])cc2N)n1 ZINC000052841916 524603705 /nfs/dbraw/zinc/60/37/05/524603705.db2.gz HOMBNXDVGWOOMR-UHFFFAOYSA-N 0 0 276.321 2.735 10 5 CFBERN Cc1cccc(N[C@@H](CO)CC(C)C)c1[N+](=O)[O-] ZINC000218852320 524694741 /nfs/dbraw/zinc/69/47/41/524694741.db2.gz JOYUJJZSCIAFMT-LLVKDONJSA-N 0 0 252.314 2.722 10 5 CFBERN Cc1cccc(N[C@@H](C)C(=O)NC(C)(C)C)c1[N+](=O)[O-] ZINC000218843760 524695490 /nfs/dbraw/zinc/69/54/90/524695490.db2.gz ZKGPBSMTMRUFLW-JTQLQIEISA-N 0 0 279.340 2.618 10 5 CFBERN C[C@@H]1C[C@@H](C)CN(c2ncnc(Cl)c2[N+](=O)[O-])C1 ZINC000050454790 525214106 /nfs/dbraw/zinc/21/41/06/525214106.db2.gz SDKZWDYFNFYZNZ-HTQZYQBOSA-N 0 0 270.720 2.521 10 5 CFBERN Cc1ccc(N[C@H](C)Cn2cccn2)cc1[N+](=O)[O-] ZINC000061700934 525316949 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2.948 10 5 CFBERN O=[N+]([O-])c1nn(Cc2ccsc2)cc1Br ZINC000040517403 174307847 /nfs/dbraw/zinc/30/78/47/174307847.db2.gz ZYBANMTYTRALBF-UHFFFAOYSA-N 0 0 288.126 2.664 10 5 CFBERN CCCCc1ccc(Nc2nc[nH]c(=O)c2[N+](=O)[O-])cc1 ZINC000040581332 174344883 /nfs/dbraw/zinc/34/48/83/174344883.db2.gz OQTHUOQAXSBEAJ-UHFFFAOYSA-N 0 0 288.307 2.764 10 5 CFBERN CNc1ncnc(N(CC(C)C)CC(C)C)c1[N+](=O)[O-] ZINC000040595608 174348594 /nfs/dbraw/zinc/34/85/94/174348594.db2.gz DMWAPSPLUXIBFF-UHFFFAOYSA-N 0 0 281.360 2.545 10 5 CFBERN CCNc1ncnc(N(CC(C)C)CC(C)C)c1[N+](=O)[O-] ZINC000040596160 174348949 /nfs/dbraw/zinc/34/89/49/174348949.db2.gz OKBGHVZNIGXNAA-UHFFFAOYSA-N 0 0 295.387 2.935 10 5 CFBERN CN(C)c1ncnc(NCCC2=CCCCC2)c1[N+](=O)[O-] ZINC000040608365 174353023 /nfs/dbraw/zinc/35/30/23/174353023.db2.gz DWEYFCJVKPRLNL-UHFFFAOYSA-N 0 0 291.355 2.753 10 5 CFBERN O=C(Nc1ncc([N+](=O)[O-])s1)C1(c2ccccc2)CC1 ZINC000041527143 174564739 /nfs/dbraw/zinc/56/47/39/174564739.db2.gz AJRANUCKKRHILS-UHFFFAOYSA-N 0 0 289.316 2.722 10 5 CFBERN CC(C)N(CC1CC1)c1ccc(CO)cc1[N+](=O)[O-] ZINC000042586263 174808209 /nfs/dbraw/zinc/80/82/09/174808209.db2.gz DYZYHAQLPDIDGF-UHFFFAOYSA-N 0 0 264.325 2.712 10 5 CFBERN CC(C)Cc1c(N)n(C)nc1-c1ccccc1[N+](=O)[O-] ZINC000043375738 175029628 /nfs/dbraw/zinc/02/96/28/175029628.db2.gz RKKORQVAWMVASD-UHFFFAOYSA-N 0 0 274.324 2.776 10 5 CFBERN COC(=O)[C@H](Nc1ccc(C)cc1[N+](=O)[O-])C(C)C ZINC000043436115 175045059 /nfs/dbraw/zinc/04/50/59/175045059.db2.gz VYLUPWFDHSIUCQ-GFCCVEGCSA-N 0 0 266.297 2.513 10 5 CFBERN O=[N+]([O-])c1ccccc1Oc1nccnc1Cl ZINC000043536900 175063559 /nfs/dbraw/zinc/06/35/59/175063559.db2.gz UGYAEJMPLSTISC-UHFFFAOYSA-N 0 0 251.629 2.831 10 5 CFBERN COc1ccc([N+](=O)[O-])cc1C[C@H]1CCCC[C@H]1O ZINC000043658138 175085878 /nfs/dbraw/zinc/08/58/78/175085878.db2.gz KWFNHLHFWQQIEP-ZWNOBZJWSA-N 0 0 265.309 2.697 10 5 CFBERN O=[N+]([O-])c1ccc(F)cc1C[C@H]1CCCC[C@H]1O ZINC000043658107 175085898 /nfs/dbraw/zinc/08/58/98/175085898.db2.gz TUNIYVSRNAFCOX-NOZJJQNGSA-N 0 0 253.273 2.828 10 5 CFBERN C[C@@H](c1ccc([N+](=O)[O-])cc1)n1ncc(Cl)c1N ZINC000043665566 175086596 /nfs/dbraw/zinc/08/65/96/175086596.db2.gz NNSCDCBGXDIPDC-ZETCQYMHSA-N 0 0 266.688 2.636 10 5 CFBERN C[C@@H](c1ccc(F)c(Cl)c1)n1ncc([N+](=O)[O-])c1N ZINC000043669874 175086783 /nfs/dbraw/zinc/08/67/83/175086783.db2.gz KFCISJDPNNYFBI-LURJTMIESA-N 0 0 284.678 2.775 10 5 CFBERN Nc1c([N+](=O)[O-])cnn1[C@@H]1CCCCc2ccccc21 ZINC000043669567 175086840 /nfs/dbraw/zinc/08/68/40/175086840.db2.gz CMUGJNORUCSUAM-GFCCVEGCSA-N 0 0 272.308 2.689 10 5 CFBERN Cc1ccc([C@@H](C)n2ncc([N+](=O)[O-])c2N)c(C)c1 ZINC000043669612 175086956 /nfs/dbraw/zinc/08/69/56/175086956.db2.gz JMMASCIJPNVJKY-SNVBAGLBSA-N 0 0 260.297 2.600 10 5 CFBERN CC[C@H](c1ccc(F)cc1)n1ncc([N+](=O)[O-])c1N ZINC000043669695 175086971 /nfs/dbraw/zinc/08/69/71/175086971.db2.gz GLPGPYOTCUYNLM-SNVBAGLBSA-N 0 0 264.260 2.512 10 5 CFBERN Cc1nn([C@H](C)c2cc(C)ccc2C)c(N)c1[N+](=O)[O-] ZINC000043670158 175087004 /nfs/dbraw/zinc/08/70/04/175087004.db2.gz DBSBIQYMYJDRSB-LLVKDONJSA-N 0 0 274.324 2.908 10 5 CFBERN Cc1nn([C@H](C)c2ccc(F)c(F)c2)c(N)c1[N+](=O)[O-] ZINC000043670427 175087134 /nfs/dbraw/zinc/08/71/34/175087134.db2.gz NSJYCZCJNHGFDT-SSDOTTSWSA-N 0 0 282.250 2.569 10 5 CFBERN Cc1ccc(Oc2cc(Cl)nc(N)n2)c([N+](=O)[O-])c1 ZINC000045025058 175293005 /nfs/dbraw/zinc/29/30/05/175293005.db2.gz GBDLWZQTGLNNQE-UHFFFAOYSA-N 0 0 280.671 2.721 10 5 CFBERN COc1ccc(CNc2cc(F)ccc2[N+](=O)[O-])cn1 ZINC000062055104 175661336 /nfs/dbraw/zinc/66/13/36/175661336.db2.gz KWDUIGRNJQXKDU-UHFFFAOYSA-N 0 0 277.255 2.750 10 5 CFBERN COc1ccc(-c2n[nH]c(C(C)(C)C)n2)cc1[N+](=O)[O-] ZINC000072237727 176346805 /nfs/dbraw/zinc/34/68/05/176346805.db2.gz APKKFIPOFWETLX-UHFFFAOYSA-N 0 0 276.296 2.686 10 5 CFBERN CCc1cc([N+](=O)[O-])ccc1N1C[C@@H](C)O[C@H](C)C1 ZINC000226315805 276663870 /nfs/dbraw/zinc/66/38/70/276663870.db2.gz YGZBQPVGCXRSOS-GHMZBOCLSA-N 0 0 264.325 2.771 10 5 CFBERN COC(=O)c1cc(N2CC[C@@H](C)[C@H]2C)ccc1[N+](=O)[O-] ZINC000301487785 277152381 /nfs/dbraw/zinc/15/23/81/277152381.db2.gz IUDHURZSDRFBLK-NXEZZACHSA-N 0 0 278.308 2.616 10 5 CFBERN CC(C)(C)OC(=O)N1CCc2cccc([N+](=O)[O-])c2C1 ZINC000095936282 277194587 /nfs/dbraw/zinc/19/45/87/277194587.db2.gz BRIXBAIBMFETOH-UHFFFAOYSA-N 0 0 278.308 2.888 10 5 CFBERN CC(=O)Nc1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000059398947 278199048 /nfs/dbraw/zinc/19/90/48/278199048.db2.gz QGPHPCNQRMZIRR-UHFFFAOYSA-N 0 0 263.297 2.544 10 5 CFBERN CCO[C@@H]1C[C@H]1C(=O)N[C@@H](CC)c1cccc([N+](=O)[O-])c1 ZINC000246482973 280987574 /nfs/dbraw/zinc/98/75/74/280987574.db2.gz PXXKOHPLMGBDIW-HZSPNIEDSA-N 0 0 292.335 2.587 10 5 CFBERN C[C@H]1CC[C@H](O)CN1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000399315177 281210197 /nfs/dbraw/zinc/21/01/97/281210197.db2.gz FKXXNHPMZDKBDF-WPRPVWTQSA-N 0 0 270.716 2.598 10 5 CFBERN C[C@@H]1CN(c2cc(F)ccc2[N+](=O)[O-])CC(C)(C)O1 ZINC000302821910 297077606 /nfs/dbraw/zinc/07/76/06/297077606.db2.gz RMUBWIMSTOEKPB-SECBINFHSA-N 0 0 268.288 2.738 10 5 CFBERN Cc1ccc(NC(=O)N2CCS[C@@H](C)C2)cc1[N+](=O)[O-] ZINC000170902496 322395644 /nfs/dbraw/zinc/39/56/44/322395644.db2.gz XWNTYYITAVRLOY-JTQLQIEISA-N 0 0 295.364 2.872 10 5 CFBERN COc1ccc([C@@H](O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000226292287 333255940 /nfs/dbraw/zinc/25/59/40/333255940.db2.gz WNFPBRLSHSLCFN-OAHLLOKOSA-N 0 0 289.287 2.694 10 5 CFBERN