smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cc(I)cc(OC2CC2)c1 ZINC000095735513 185383668 /nfs/dbraw/zinc/38/36/68/185383668.db2.gz QWESRXZJUSUUDT-UHFFFAOYSA-N 0 0 305.071 2.741 10 5 DFBERN O=[N+]([O-])c1c(I)cccc1OC1CC1 ZINC000095735476 185383714 /nfs/dbraw/zinc/38/37/14/185383714.db2.gz ZPIKXGXKVNKFIW-UHFFFAOYSA-N 0 0 305.071 2.741 10 5 DFBERN NC(=O)c1c(C(F)(F)F)ccc([N+](=O)[O-])c1C(F)(F)F ZINC000514269361 398356923 /nfs/dbraw/zinc/35/69/23/398356923.db2.gz LJXCPGJIGMATDL-UHFFFAOYSA-N 0 0 302.130 2.731 10 5 DFBERN NC(=O)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1C(F)(F)F ZINC000514269350 398357048 /nfs/dbraw/zinc/35/70/48/398357048.db2.gz FUXLATXAFHIHLX-UHFFFAOYSA-N 0 0 302.130 2.731 10 5 DFBERN Cc1cc(Br)c2ncc3c(sc(N)nc3=O)c2c1 ZINC000072237371 191080080 /nfs/dbraw/zinc/08/00/80/191080080.db2.gz KKQPOMVGUSAINZ-UHFFFAOYSA-N 0 0 322.187 2.858 10 5 DFBERN Cc1ccc(C2=N/C(=C\c3ccccc3[N+](=O)[O-])C(=O)N2)cc1 ZINC000005363034 181234243 /nfs/dbraw/zinc/23/42/43/181234243.db2.gz GFTZIHRRCQNRMP-UVTDQMKNSA-N 0 0 307.309 2.821 10 5 DFBERN O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000005717254 181276321 /nfs/dbraw/zinc/27/63/21/181276321.db2.gz BMSGXRJSDXZGPP-UHFFFAOYSA-N 0 0 319.248 2.823 10 5 DFBERN O=C(NC1CCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl ZINC000005943608 181299324 /nfs/dbraw/zinc/29/93/24/181299324.db2.gz JGSRKHIHFLWAPU-UHFFFAOYSA-N 0 0 313.697 2.829 10 5 DFBERN CC(=O)Oc1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000021025232 182261235 /nfs/dbraw/zinc/26/12/35/182261235.db2.gz XHHKPPYWIASXCO-UHFFFAOYSA-N 0 0 314.297 2.701 10 5 DFBERN O=c1[nH]cnc(Nc2cc(Cl)ccc2Cl)c1[N+](=O)[O-] ZINC000040646603 183113497 /nfs/dbraw/zinc/11/34/97/183113497.db2.gz JCHQMJQLYDAXFH-UHFFFAOYSA-N 0 0 301.089 2.729 10 5 DFBERN Cc1cc(C)n(-c2ncnc(Oc3ccccc3)c2[N+](=O)[O-])n1 ZINC000040659770 183114882 /nfs/dbraw/zinc/11/48/82/183114882.db2.gz QSANUBAOLQYZPL-UHFFFAOYSA-N 0 0 311.301 2.980 10 5 DFBERN Cc1cc(C)cc(Nc2ncnc(-n3ccnc3)c2[N+](=O)[O-])c1 ZINC000040583128 183105022 /nfs/dbraw/zinc/10/50/22/183105022.db2.gz QQUDWVMEFRLPEQ-UHFFFAOYSA-N 0 0 310.317 2.931 10 5 DFBERN CCN(CC)c1ncnc(NCCc2ccccc2)c1[N+](=O)[O-] ZINC000040607901 183107879 /nfs/dbraw/zinc/10/78/79/183107879.db2.gz JRHHPGQGLUNXKH-UHFFFAOYSA-N 0 0 315.377 2.886 10 5 DFBERN O=[N+]([O-])c1c(Nc2ccccc2F)ncnc1N1CCCC1 ZINC000040609004 183108862 /nfs/dbraw/zinc/10/88/62/183108862.db2.gz NNVMRIIAVRXCLK-UHFFFAOYSA-N 0 0 303.297 2.868 10 5 DFBERN O=[N+]([O-])c1c(NCCc2ccccc2)ncnc1N1CCCC1 ZINC000040608863 183109014 /nfs/dbraw/zinc/10/90/14/183109014.db2.gz YODBBOZHKZKOBB-UHFFFAOYSA-N 0 0 313.361 2.640 10 5 DFBERN CN(C)N=c1nc[nH]c(Nc2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC000040628732 183110409 /nfs/dbraw/zinc/11/04/09/183110409.db2.gz RNYBJWFNXQGCTO-UHFFFAOYSA-N 0 0 308.729 2.670 10 5 DFBERN COc1cccc(OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c1 ZINC000040946471 183149945 /nfs/dbraw/zinc/14/99/45/183149945.db2.gz OOAAXPHZYMXICX-UHFFFAOYSA-N 0 0 316.313 2.929 10 5 DFBERN COCCN(c1ccc(Br)cc1[N+](=O)[O-])C1CC1 ZINC000042520169 183279568 /nfs/dbraw/zinc/27/95/68/183279568.db2.gz NGELBNWHBOLEEI-UHFFFAOYSA-N 0 0 315.167 2.973 10 5 DFBERN CCCN(CC(=O)[O-])c1cc(C)[nH+]c2ccc([N+](=O)[O-])cc21 ZINC000262324972 146351391 /nfs/dbraw/zinc/35/13/91/146351391.db2.gz RNWRMWCGQWNFPS-UHFFFAOYSA-N 0 0 303.318 2.752 10 5 DFBERN O=[N+]([O-])c1cc(OC(F)F)cc(OC(F)(F)F)c1CO ZINC000575667931 430089585 /nfs/dbraw/zinc/08/95/85/430089585.db2.gz PHXDMGIRWHTOEG-UHFFFAOYSA-N 0 0 303.139 2.587 10 5 DFBERN O=[N+]([O-])c1c(Br)ccc(Br)c1CO ZINC000575693575 430093227 /nfs/dbraw/zinc/09/32/27/430093227.db2.gz AKJABESHIRAYSG-UHFFFAOYSA-N 0 0 310.929 2.612 10 5 DFBERN CCOC(=O)c1cc([N+](=O)[O-])cc(Br)c1OCC ZINC000575698820 430094693 /nfs/dbraw/zinc/09/46/93/430094693.db2.gz AWVJEMVTTSPLNS-UHFFFAOYSA-N 0 0 318.123 2.933 10 5 DFBERN CCOC(=O)Cc1cc(C)c(Br)cc1[N+](=O)[O-] ZINC000575343130 430078639 /nfs/dbraw/zinc/07/86/39/430078639.db2.gz XSWPEDXQVBMDOO-UHFFFAOYSA-N 0 0 302.124 2.771 10 5 DFBERN COc1c(Br)cnc(Br)c1[N+](=O)[O-] ZINC000035569866 277361033 /nfs/dbraw/zinc/36/10/33/277361033.db2.gz NZGZJLWXOAWQSU-UHFFFAOYSA-N 0 0 311.917 2.523 10 5 DFBERN CC(=O)Oc1ccccc1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000005379008 181236260 /nfs/dbraw/zinc/23/62/60/181236260.db2.gz MBTJDUOYMFCIFL-UHFFFAOYSA-N 0 0 318.260 2.912 10 5 DFBERN COc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000005514463 181252642 /nfs/dbraw/zinc/25/26/42/181252642.db2.gz ROXOCDUTDWMRSG-UHFFFAOYSA-N 0 0 317.257 2.764 10 5 DFBERN Cc1c[nH]c(=O)c([N+](=O)[O-])c1Sc1nc2ccccc2o1 ZINC000005891832 181293941 /nfs/dbraw/zinc/29/39/41/181293941.db2.gz KIKAUYCQFRYPET-UHFFFAOYSA-N 0 0 303.299 2.884 10 5 DFBERN COc1cc(O)c2c(O)c3c(=O)oc(C)cc3c(OC)c2c1 ZINC000006070314 181310437 /nfs/dbraw/zinc/31/04/37/181310437.db2.gz VOYHBEQAOUCNID-UHFFFAOYSA-N 0 0 302.282 2.683 10 5 biogenic,in-vitro DFBERN CC(C)(C)OC(=O)N1CCC[C@H](Oc2ncccc2[N+](=O)[O-])C1 ZINC000040434982 183066812 /nfs/dbraw/zinc/06/68/12/183066812.db2.gz BMGNWYVYYFCSLO-NSHDSACASA-N 0 0 323.349 2.768 10 5 DFBERN COCCNc1ncnc(Sc2ccc(C)cc2)c1[N+](=O)[O-] ZINC000040650297 183113956 /nfs/dbraw/zinc/11/39/56/183113956.db2.gz ACABKEYEVAOBRX-UHFFFAOYSA-N 0 0 320.374 2.903 10 5 DFBERN NN=c1nc[nH]c(Nc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] ZINC000040650195 183114137 /nfs/dbraw/zinc/11/41/37/183114137.db2.gz NRCUEPKSOPKKNQ-UHFFFAOYSA-N 0 0 315.120 2.721 10 5 DFBERN O=c1[nH]cnc(Nc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] ZINC000040650230 183114432 /nfs/dbraw/zinc/11/44/32/183114432.db2.gz IICHOOSERFWUSW-UHFFFAOYSA-N 0 0 301.089 2.729 10 5 DFBERN O=[N+]([O-])c1c(NC2CCCC2)ncnc1Oc1cccnc1 ZINC000040660441 183115030 /nfs/dbraw/zinc/11/50/30/183115030.db2.gz BVHYJGLJXMAGSN-UHFFFAOYSA-N 0 0 301.306 2.927 10 5 DFBERN COC(=O)c1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1 ZINC000040571331 183104192 /nfs/dbraw/zinc/10/41/92/183104192.db2.gz IAXDAKCVPGCCLM-UHFFFAOYSA-N 0 0 308.681 2.568 10 5 DFBERN CCN(c1ccccc1)c1ncnc(NCCOC)c1[N+](=O)[O-] ZINC000040573449 183104310 /nfs/dbraw/zinc/10/43/10/183104310.db2.gz IEMIXGZHTLSTAK-UHFFFAOYSA-N 0 0 317.349 2.601 10 5 DFBERN O=[N+]([O-])c1c(Nc2cccnc2)ncnc1NC1CCCC1 ZINC000040628547 183110869 /nfs/dbraw/zinc/11/08/69/183110869.db2.gz CNIAHPBHCOUANH-UHFFFAOYSA-N 0 0 300.322 2.878 10 5 DFBERN COC(=O)Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-] ZINC000043220678 183345279 /nfs/dbraw/zinc/34/52/79/183345279.db2.gz HRWGHLSKSOYUJA-UHFFFAOYSA-N 0 0 301.298 2.889 10 5 DFBERN CC(C)(C)OC(=O)N1CC[C@@H](COc2ccc([N+](=O)[O-])cn2)C1 ZINC000095084023 426364138 /nfs/dbraw/zinc/36/41/38/426364138.db2.gz LJSXYOHIIBFVEI-LLVKDONJSA-N 0 0 323.349 2.626 10 5 DFBERN CCOC(=O)c1cc2cccc([N+](=O)[O-])c2c(OC(C)=O)c1 ZINC000095937541 276297840 /nfs/dbraw/zinc/29/78/40/276297840.db2.gz GEBNEMQCTUUEMG-UHFFFAOYSA-N 0 0 303.270 2.850 10 5 DFBERN CCOC(=O)c1cc(Br)c([N+](=O)[O-])cc1OCC ZINC000575700512 430094168 /nfs/dbraw/zinc/09/41/68/430094168.db2.gz SKFUWOCTOPXIMF-UHFFFAOYSA-N 0 0 318.123 2.933 10 5 DFBERN CCOc1cc([N+](=O)[O-])c(F)cc1I ZINC000575696655 430094915 /nfs/dbraw/zinc/09/49/15/430094915.db2.gz LWUBHVADFMWWMD-UHFFFAOYSA-N 0 0 311.050 2.737 10 5 DFBERN CCOC(=O)Cc1cc([N+](=O)[O-])cc(Cl)c1OC(F)F ZINC000575701181 430096162 /nfs/dbraw/zinc/09/61/62/430096162.db2.gz UPFWRESIRSPJDM-UHFFFAOYSA-N 0 0 309.652 2.955 10 5 DFBERN CCOC(=O)Cc1ccc([N+](=O)[O-])c(Br)c1C ZINC000575382104 430080306 /nfs/dbraw/zinc/08/03/06/430080306.db2.gz SVWDEQCEIPRJRR-UHFFFAOYSA-N 0 0 302.124 2.771 10 5 DFBERN NC(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1C(F)(F)F ZINC000575380016 430080372 /nfs/dbraw/zinc/08/03/72/430080372.db2.gz QJENFKJJVNCEKF-UHFFFAOYSA-N 0 0 302.130 2.731 10 5 DFBERN CCOC(=O)c1cncn1-c1cc(NC)c(Cl)cc1[N+](=O)[O-] ZINC000584641228 337380130 /nfs/dbraw/zinc/38/01/30/337380130.db2.gz SKXJNSNYDHGOGH-UHFFFAOYSA-N 0 0 324.724 2.652 10 5 DFBERN O=c1c2c(O)cccc2oc2c3c(cc(O)c12)O[C@@H]1OCC[C@@H]31 ZINC000014715676 560100131 /nfs/dbraw/zinc/10/01/31/560100131.db2.gz WUSMTEDKVPWFDN-SKLCBMLGSA-N 0 0 312.277 2.580 10 5 endogenous,in-man DFBERN NC(=O)c1cc(C(F)(F)F)c(C(F)(F)F)cc1[N+](=O)[O-] ZINC000514269441 398356962 /nfs/dbraw/zinc/35/69/62/398356962.db2.gz YSXHUDPBZHUZOW-UHFFFAOYSA-N 0 0 302.130 2.731 10 5 DFBERN COc1ccc([C@H](Cc2ccccc2[N+](=O)[O-])NC=O)cc1 ZINC000039338559 398559164 /nfs/dbraw/zinc/55/91/64/398559164.db2.gz ZQZXFQJZJRDCDK-HNNXBMFYSA-N 0 0 300.314 2.633 10 5 DFBERN CCc1c(C)nc(SCc2cccc([N+](=O)[O-])c2)[nH]c1=O ZINC000005155353 181211423 /nfs/dbraw/zinc/21/14/23/181211423.db2.gz SUMFBAJCNQTXNU-UHFFFAOYSA-N 0 0 305.359 2.841 10 5 DFBERN O=C(c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1)N1CCCCC1 ZINC000005713149 181275258 /nfs/dbraw/zinc/27/52/58/181275258.db2.gz IDHRGDWVUYQRJX-UHFFFAOYSA-N 0 0 313.697 2.783 10 5 DFBERN Cc1ccc(NC(=O)[C@@H](C)Oc2cccnc2[N+](=O)[O-])cc1 ZINC000005970913 181302318 /nfs/dbraw/zinc/30/23/18/181302318.db2.gz PJHLLSBCTVEHCT-LLVKDONJSA-N 0 0 301.302 2.704 10 5 DFBERN O=c1[nH]c(C=Cc2ccc(F)c([N+](=O)[O-])c2)nc2cnccc12 ZINC000170618332 399012876 /nfs/dbraw/zinc/01/28/76/399012876.db2.gz INBPVKXXAQGULB-DUXPYHPUSA-N 0 0 312.260 2.536 10 5 DFBERN CCN(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])[C@H](C)COC ZINC000037983969 284253109 /nfs/dbraw/zinc/25/31/09/284253109.db2.gz UZJFHLXQRHNPOV-SECBINFHSA-N 0 0 300.742 2.745 10 5 DFBERN O=C(Nc1ccc([N+](=O)[O-])cc1)C(=S)Nc1ccccc1 ZINC000020523331 182227162 /nfs/dbraw/zinc/22/71/62/182227162.db2.gz OGXWXSOVYDVNCM-UHFFFAOYSA-N 0 0 301.327 2.973 10 5 DFBERN CCN(CC)c1ncnc(N(C)Cc2ccccc2)c1[N+](=O)[O-] ZINC000040572735 183104335 /nfs/dbraw/zinc/10/43/35/183104335.db2.gz VYSXFBZGXIDELG-UHFFFAOYSA-N 0 0 315.377 2.867 10 5 DFBERN O=c1[nH]cnc(Nc2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-] ZINC000040588086 183105773 /nfs/dbraw/zinc/10/57/73/183105773.db2.gz KYKOQOLMDNPMSD-UHFFFAOYSA-N 0 0 301.089 2.729 10 5 DFBERN Cc1ccc(Nc2[nH]cnc(=NN(C)C)c2[N+](=O)[O-])cc1Cl ZINC000040590926 183106242 /nfs/dbraw/zinc/10/62/42/183106242.db2.gz HPXCKWLMCDMZQH-UHFFFAOYSA-N 0 0 322.756 2.979 10 5 DFBERN COCCNc1ncnc(Nc2ccc(C)c(C)c2)c1[N+](=O)[O-] ZINC000040590137 183106285 /nfs/dbraw/zinc/10/62/85/183106285.db2.gz CGSSNPALZOVBNC-UHFFFAOYSA-N 0 0 317.349 2.804 10 5 DFBERN Cc1cccc(Nc2ncnc(-n3ccnc3)c2[N+](=O)[O-])c1C ZINC000040620908 183109764 /nfs/dbraw/zinc/10/97/64/183109764.db2.gz JBFGDLYCDBGLIJ-UHFFFAOYSA-N 0 0 310.317 2.931 10 5 DFBERN Cc1ccc(Nc2ncnc(Nc3cccnc3)c2[N+](=O)[O-])nc1 ZINC000040628508 183110779 /nfs/dbraw/zinc/11/07/79/183110779.db2.gz DIEWNDSVOOWEGG-UHFFFAOYSA-N 0 0 323.316 2.970 10 5 DFBERN CNc1ccc([N+](=O)[O-])cc1Cn1cc(Br)cn1 ZINC000050829802 183806217 /nfs/dbraw/zinc/80/62/17/183806217.db2.gz GANPFEANPCQMLQ-UHFFFAOYSA-N 0 0 311.139 2.644 10 5 DFBERN [NH3+]C1(c2noc(-c3cc([N+](=O)[O-])cc(F)c3F)n2)CCCC1 ZINC000261607818 146245901 /nfs/dbraw/zinc/24/59/01/146245901.db2.gz ALEVDSPCRNUXMH-UHFFFAOYSA-N 0 0 310.260 2.651 10 5 DFBERN CC(C)(C)OC(=O)N1CCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c21 ZINC000082587386 426228306 /nfs/dbraw/zinc/22/83/06/426228306.db2.gz SCUMANQXFZICKB-UHFFFAOYSA-N 0 0 309.278 2.801 10 5 DFBERN N[C@H]1c2cc([N+](=O)[O-])ccc2N(Cc2cccc(Cl)c2)C1=O ZINC000100236502 426481483 /nfs/dbraw/zinc/48/14/83/426481483.db2.gz QBIBPATVDVKHMF-AWEZNQCLSA-N 0 0 317.732 2.795 10 5 DFBERN O=C1c2cccc3c2[C@@H](CCC3)CN1[C@H]1C[N+]2([O-])CCC1CC2 ZINC000221072744 426576444 /nfs/dbraw/zinc/57/64/44/426576444.db2.gz CAKCSTBHBXAYMJ-FMQSBOIPSA-N 0 0 313.421 2.561 10 5 DFBERN O=[N+]([O-])c1cc(CO)cc(OC(F)(F)F)c1OC(F)F ZINC000575664877 430090093 /nfs/dbraw/zinc/09/00/93/430090093.db2.gz AGXFOQSNUAOUBI-UHFFFAOYSA-N 0 0 303.139 2.587 10 5 DFBERN O=[N+]([O-])c1c(OC(F)F)ccc(CO)c1OC(F)(F)F ZINC000575665457 430090583 /nfs/dbraw/zinc/09/05/83/430090583.db2.gz DWQSLABUGXVQLX-UHFFFAOYSA-N 0 0 303.139 2.587 10 5 DFBERN CCOC(=O)c1c(Br)cc([N+](=O)[O-])cc1OC ZINC000575699188 430094415 /nfs/dbraw/zinc/09/44/15/430094415.db2.gz FHKBUAGIOXYULH-UHFFFAOYSA-N 0 0 304.096 2.543 10 5 DFBERN CCOc1cc(F)cc([N+](=O)[O-])c1I ZINC000575697602 430094446 /nfs/dbraw/zinc/09/44/46/430094446.db2.gz XSXDKVXPXCWCDK-UHFFFAOYSA-N 0 0 311.050 2.737 10 5 DFBERN CCOc1cc(I)cc(F)c1[N+](=O)[O-] ZINC000575696986 430094626 /nfs/dbraw/zinc/09/46/26/430094626.db2.gz QHXGYLMGPAZQSC-UHFFFAOYSA-N 0 0 311.050 2.737 10 5 DFBERN O=Cc1cc(Br)c([N+](=O)[O-])cc1Br ZINC000575695951 430094738 /nfs/dbraw/zinc/09/47/38/430094738.db2.gz ZWKIRHBWOJOGSO-UHFFFAOYSA-N 0 0 308.913 2.932 10 5 DFBERN CCOc1cc([N+](=O)[O-])cc(OC)c1I ZINC000575697971 430094796 /nfs/dbraw/zinc/09/47/96/430094796.db2.gz VJTUHOYPZJKEOW-UHFFFAOYSA-N 0 0 323.086 2.607 10 5 DFBERN COC(=O)Cc1cc(Br)cc(Cl)c1[N+](=O)[O-] ZINC000575710130 430095657 /nfs/dbraw/zinc/09/56/57/430095657.db2.gz HVGVWEMUAPLZCG-UHFFFAOYSA-N 0 0 308.515 2.726 10 5 DFBERN CCOC(=O)Cc1cc(C)cc([N+](=O)[O-])c1Br ZINC000575343131 430079127 /nfs/dbraw/zinc/07/91/27/430079127.db2.gz YPCFEVIIBKDFTN-UHFFFAOYSA-N 0 0 302.124 2.771 10 5 DFBERN NC(=O)c1cc([N+](=O)[O-])c(C(F)(F)F)c(C(F)(F)F)c1 ZINC000575381188 430079733 /nfs/dbraw/zinc/07/97/33/430079733.db2.gz ZXPCTKGXGNIBIV-UHFFFAOYSA-N 0 0 302.130 2.731 10 5 DFBERN CCOC(=O)Cc1ccc([N+](=O)[O-])c(Br)c1F ZINC000575383735 430081028 /nfs/dbraw/zinc/08/10/28/430081028.db2.gz SRYVNUOOUBNDNQ-UHFFFAOYSA-N 0 0 306.087 2.602 10 5 DFBERN CCOC(=O)Cc1c(F)c(Br)ccc1[N+](=O)[O-] ZINC000575383736 430081144 /nfs/dbraw/zinc/08/11/44/430081144.db2.gz SZGUQJFMJQMFAL-UHFFFAOYSA-N 0 0 306.087 2.602 10 5 DFBERN O=[N+]([O-])c1ccc(OCc2nc3ccccc3n2CCO)cc1 ZINC000057351711 527374576 /nfs/dbraw/zinc/37/45/76/527374576.db2.gz UQFCURREQMBNHN-UHFFFAOYSA-N 0 0 313.313 2.516 10 5 DFBERN O=[N+]([O-])c1cccc(-c2cc(N3CCOCC3)nc(Cl)n2)c1 ZINC000090495335 527381055 /nfs/dbraw/zinc/38/10/55/527381055.db2.gz ZQFABHRORNATPY-UHFFFAOYSA-N 0 0 320.736 2.542 10 5 DFBERN O=c1c2c(O)cccc2oc2c3c(cc(O)c12)O[C@H]1OC=C[C@@H]31 ZINC000006092239 560108983 /nfs/dbraw/zinc/10/89/83/560108983.db2.gz RQQOEIJLJPCYJR-BWKAKNAASA-N 0 0 310.261 2.703 10 5 endogenous,in-man DFBERN O=c1c2ccccc2c2ccccc2c(=O)n1-c1nccs1 ZINC000003213016 180992479 /nfs/dbraw/zinc/99/24/79/180992479.db2.gz KOLHBKNVYPUCHU-UHFFFAOYSA-N 0 0 306.346 2.961 10 5 DFBERN C[C@H](C(=O)Nc1ccc(Cl)cc1)n1cc([N+](=O)[O-])ccc1=O ZINC000005039011 181195485 /nfs/dbraw/zinc/19/54/85/181195485.db2.gz CROQSGFUNLIAFT-SECBINFHSA-N 0 0 321.720 2.610 10 5 DFBERN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000005514108 181252678 /nfs/dbraw/zinc/25/26/78/181252678.db2.gz QMWLBCRIFOFMKJ-UHFFFAOYSA-N 0 0 317.257 2.764 10 5 DFBERN CCCCNC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1 ZINC000005503790 181250877 /nfs/dbraw/zinc/25/08/77/181250877.db2.gz IFUYXJUSNLDNEJ-UHFFFAOYSA-N 0 0 301.686 2.686 10 5 DFBERN Cc1c[nH]c(=O)c([N+](=O)[O-])c1Sc1nc2ccccc2[nH]1 ZINC000005891816 181293470 /nfs/dbraw/zinc/29/34/70/181293470.db2.gz PLMDZCGWTYVBAF-UHFFFAOYSA-N 0 0 302.315 2.619 10 5 DFBERN O=C([O-])C[C@@H]([NH2+]Cc1ccccc1[N+](=O)[O-])c1cccs1 ZINC000005898407 181294428 /nfs/dbraw/zinc/29/44/28/181294428.db2.gz VYRKWFNHVGJOEZ-LLVKDONJSA-N 0 0 306.343 2.962 10 5 DFBERN C[C@@H]1CCC[C@H](NC(=O)Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 ZINC000005919863 181296022 /nfs/dbraw/zinc/29/60/22/181296022.db2.gz NDKAGZVGRZQDNI-PWSUYJOCSA-N 0 0 321.333 2.740 10 5 DFBERN COc1cc(OC)cc([C@@H](O)c2ccc(OC)c([N+](=O)[O-])c2)c1 ZINC000148739553 398916105 /nfs/dbraw/zinc/91/61/05/398916105.db2.gz TYYBDCBVOZTGKV-INIZCTEOSA-N 0 0 319.313 2.702 10 5 DFBERN Nc1cccc2c1CCCN2C(=O)c1ccc([N+](=O)[O-])s1 ZINC000133271548 283679013 /nfs/dbraw/zinc/67/90/13/283679013.db2.gz CMYGUMNMHAKXRJ-UHFFFAOYSA-N 0 0 303.343 2.832 10 5 DFBERN COC(=O)c1ccccc1COc1cc(C)c(N)c([N+](=O)[O-])c1 ZINC000165502364 398992318 /nfs/dbraw/zinc/99/23/18/398992318.db2.gz DLUFVFFUCDDJKY-UHFFFAOYSA-N 0 0 316.313 2.851 10 5 DFBERN COC(=O)c1ccc(-c2n[nH]c3ccc([N+](=O)[O-])cc32)s1 ZINC000211609380 201441110 /nfs/dbraw/zinc/44/11/10/201441110.db2.gz KXGLLSSHDBUPDY-UHFFFAOYSA-N 0 0 303.299 2.986 10 5 DFBERN O=C(NCCc1ccccn1)c1cc([N+](=O)[O-])ccc1Cl ZINC000021517726 182277882 /nfs/dbraw/zinc/27/78/82/182277882.db2.gz RBTKTMUSZITDOW-UHFFFAOYSA-N 0 0 305.721 2.616 10 5 DFBERN O=c1[nH]ccc2cc(CO)c3ccc(Br)cc3c21 ZINC000028955827 182547164 /nfs/dbraw/zinc/54/71/64/182547164.db2.gz PXUXIFXXTBTUKX-UHFFFAOYSA-N 0 0 304.143 2.936 10 5 DFBERN O=c1[nH]cnc(Sc2cccc3cccnc32)c1[N+](=O)[O-] ZINC000040659891 183114786 /nfs/dbraw/zinc/11/47/86/183114786.db2.gz ZTSJVMPLLPHMCF-UHFFFAOYSA-N 0 0 300.299 2.790 10 5 DFBERN CC(C)Oc1ncnc(NCc2ccc(F)cc2)c1[N+](=O)[O-] ZINC000040659673 183115036 /nfs/dbraw/zinc/11/50/36/183115036.db2.gz GNWFEEWUBFRXNJ-UHFFFAOYSA-N 0 0 306.297 2.923 10 5 DFBERN CCCNc1ncnc(Nc2cccc(OC)c2)c1[N+](=O)[O-] ZINC000040586761 183105535 /nfs/dbraw/zinc/10/55/35/183105535.db2.gz SXAGOSYPKWYBOV-UHFFFAOYSA-N 0 0 303.322 2.959 10 5 DFBERN O=[N+]([O-])c1c(Nc2cccnc2)ncnc1N1CCCCCC1 ZINC000040610027 183108582 /nfs/dbraw/zinc/10/85/82/183108582.db2.gz WLIOBVWPYNITJX-UHFFFAOYSA-N 0 0 314.349 2.904 10 5 DFBERN O=[N+]([O-])c1c(NCc2ccco2)ncnc1N1CCCCCC1 ZINC000040610033 183108613 /nfs/dbraw/zinc/10/86/13/183108613.db2.gz WEVCGHLCADBSGB-UHFFFAOYSA-N 0 0 317.349 2.970 10 5 DFBERN O=[N+]([O-])c1c(NCCC2=CCCCC2)ncnc1-n1ccnc1 ZINC000040622459 183109532 /nfs/dbraw/zinc/10/95/32/183109532.db2.gz FSFKFSTYHUNSRQ-UHFFFAOYSA-N 0 0 314.349 2.873 10 5 DFBERN COc1cc([N+](=O)[O-])ccc1NC(=O)Cc1csc(C)n1 ZINC000054648043 183947298 /nfs/dbraw/zinc/94/72/98/183947298.db2.gz LWFVZYKVNDBGDI-UHFFFAOYSA-N 0 0 307.331 2.550 10 5 DFBERN C[C@H]1C[C@@H](C(=O)[O-])C[N@H+](Cc2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000263068282 146414321 /nfs/dbraw/zinc/41/43/21/146414321.db2.gz OOPLJKAPIAQVDN-GXSJLCMTSA-N 0 0 312.753 2.791 10 5 DFBERN COCCN(CC(C)C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000037983948 292461163 /nfs/dbraw/zinc/46/11/63/292461163.db2.gz ZZTVNUQTJXHQGZ-UHFFFAOYSA-N 0 0 314.769 2.993 10 5 DFBERN COC(=O)c1ccccc1N(C)c1nc(Cl)ncc1[N+](=O)[O-] ZINC000095080530 426362884 /nfs/dbraw/zinc/36/28/84/426362884.db2.gz QEVYSBDKFUBZPU-UHFFFAOYSA-N 0 0 322.708 2.593 10 5 DFBERN CC(C)(C)OC(=O)N1CCC[C@@H]1COc1ncccc1[N+](=O)[O-] ZINC000095085857 426364302 /nfs/dbraw/zinc/36/43/02/426364302.db2.gz DLTLOUBJRCWUDQ-LLVKDONJSA-N 0 0 323.349 2.768 10 5 DFBERN CCOC(=O)c1cc2ccc([N+](=O)[O-])cc2c(OC(C)=O)c1 ZINC000095937560 426375330 /nfs/dbraw/zinc/37/53/30/426375330.db2.gz VOQFEYYWMAQOOE-UHFFFAOYSA-N 0 0 303.270 2.850 10 5 DFBERN CC[NH2+][C@H](Cc1c(Cl)c(Cl)ccc1[N+](=O)[O-])C(=O)[O-] ZINC000098090211 426478422 /nfs/dbraw/zinc/47/84/22/426478422.db2.gz JAZDXFWDJUOHKD-MRVPVSSYSA-N 0 0 307.133 2.507 10 5 DFBERN CCOc1c(I)cc([N+](=O)[O-])cc1OC ZINC000575698017 430093820 /nfs/dbraw/zinc/09/38/20/430093820.db2.gz XVNOSNPPMMVKEP-UHFFFAOYSA-N 0 0 323.086 2.607 10 5 DFBERN COC(=O)Cc1cc([N+](=O)[O-])cc(Br)c1Cl ZINC000575709278 430095975 /nfs/dbraw/zinc/09/59/75/430095975.db2.gz BNNWSGCTDUKEKV-UHFFFAOYSA-N 0 0 308.515 2.726 10 5 DFBERN CCOC(=O)Cc1cc(Br)cc(C)c1[N+](=O)[O-] ZINC000575343101 430078117 /nfs/dbraw/zinc/07/81/17/430078117.db2.gz CWKXEPHTKGSHJD-UHFFFAOYSA-N 0 0 302.124 2.771 10 5 DFBERN CCOC(=O)Cc1cc(Br)c(C)c([N+](=O)[O-])c1 ZINC000575343117 430078644 /nfs/dbraw/zinc/07/86/44/430078644.db2.gz QHZRMWWFRRTLSK-UHFFFAOYSA-N 0 0 302.124 2.771 10 5 DFBERN CCOC(=O)Cc1cc(C)cc(Br)c1[N+](=O)[O-] ZINC000575343102 430078868 /nfs/dbraw/zinc/07/88/68/430078868.db2.gz DLRCFMJRGQSGAT-UHFFFAOYSA-N 0 0 302.124 2.771 10 5 DFBERN CNc1c(C(=O)N(C)[C@H](C)CCSC)cccc1[N+](=O)[O-] ZINC000163199362 522534700 /nfs/dbraw/zinc/53/47/00/522534700.db2.gz ICCJIUVUWWQKLG-SNVBAGLBSA-N 0 0 311.407 2.850 10 5 DFBERN O=c1c2c(O)cccc2oc2c3c(cc(O)c12)O[C@H]1OCC[C@H]31 ZINC000014715674 560100125 /nfs/dbraw/zinc/10/01/25/560100125.db2.gz WUSMTEDKVPWFDN-IWEMQMMOSA-N 0 0 312.277 2.580 10 5 endogenous,in-man DFBERN NC(=O)c1cc(C(F)(F)F)c([N+](=O)[O-])cc1C(F)(F)F ZINC000514269444 398356759 /nfs/dbraw/zinc/35/67/59/398356759.db2.gz ZALDVNYFVISMOB-UHFFFAOYSA-N 0 0 302.130 2.731 10 5 DFBERN NC(=O)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1C(F)(F)F ZINC000514269414 398356994 /nfs/dbraw/zinc/35/69/94/398356994.db2.gz LBLRCUUJVDXYPV-UHFFFAOYSA-N 0 0 302.130 2.731 10 5 DFBERN O=[N+]([O-])c1cc(Br)ccc1OCCCCCO ZINC000088086227 185239401 /nfs/dbraw/zinc/23/94/01/185239401.db2.gz PSBLTJVCTBPVFC-UHFFFAOYSA-N 0 0 304.140 2.899 10 5 DFBERN O=[N+]([O-])c1cc(OC(F)F)ccc1I ZINC000238528189 398378204 /nfs/dbraw/zinc/37/82/04/398378204.db2.gz VBASVDUQQJUFJA-UHFFFAOYSA-N 0 0 315.013 2.801 10 5 DFBERN O=[N+]([O-])c1cccc(OC(F)F)c1I ZINC000238529604 398378461 /nfs/dbraw/zinc/37/84/61/398378461.db2.gz YZAIJXAUAQMBHS-UHFFFAOYSA-N 0 0 315.013 2.801 10 5 DFBERN O=[N+]([O-])c1c(Oc2cccnc2)ncnc1Oc1cccnc1 ZINC000040660424 190666055 /nfs/dbraw/zinc/66/60/55/190666055.db2.gz TZRYZYRMZCBXDX-UHFFFAOYSA-N 0 0 311.257 2.759 10 5 DFBERN COC(=O)c1cccc(COc2ccc(N)c([N+](=O)[O-])c2)c1 ZINC000039156468 398557889 /nfs/dbraw/zinc/55/78/89/398557889.db2.gz ZSPXDPZTROIUSI-UHFFFAOYSA-N 0 0 302.286 2.543 10 5 DFBERN O=C1CCC(=O)N1c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1 ZINC000004684406 181136472 /nfs/dbraw/zinc/13/64/72/181136472.db2.gz IEESLMGBOOSXRH-UHFFFAOYSA-N 0 0 317.345 2.993 10 5 DFBERN CC(=O)Nc1ccc(OC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000005519286 181253292 /nfs/dbraw/zinc/25/32/92/181253292.db2.gz CXVWFMMAHIYNJN-UHFFFAOYSA-N 0 0 300.270 2.772 10 5 DFBERN CSc1nccc(Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1 ZINC000139056115 398881239 /nfs/dbraw/zinc/88/12/39/398881239.db2.gz CPUUXBWHASZYOL-UHFFFAOYSA-N 0 0 308.275 2.807 10 5 DFBERN CCOC(=O)[C@@](CC)(Cc1c[nH]c2ccc(OC)cc12)[N+](=O)[O-] ZINC000141725214 398896766 /nfs/dbraw/zinc/89/67/66/398896766.db2.gz FBGOZAVXMBRJDV-MRXNPFEDSA-N 0 0 320.345 2.708 10 5 DFBERN O=[N+]([O-])c1cc(Nc2ccc(F)cc2)cc(-c2nn[nH]n2)c1 ZINC000143565163 398902743 /nfs/dbraw/zinc/90/27/43/398902743.db2.gz WRZAFPXAVQYMIS-UHFFFAOYSA-N 0 0 300.253 2.658 10 5 DFBERN COc1ccc(/C=C/C(=O)Nc2ncc([N+](=O)[O-])s2)cc1 ZINC000006468875 181342475 /nfs/dbraw/zinc/34/24/75/181342475.db2.gz NOSUAWYKLPFGCW-QPJJXVBHSA-N 0 0 305.315 2.712 10 5 DFBERN O=[N+]([O-])c1cnc2ccccc2c1I ZINC000167717894 398994956 /nfs/dbraw/zinc/99/49/56/398994956.db2.gz IORKSIMHVAAFQC-UHFFFAOYSA-N 0 0 300.055 2.748 10 5 DFBERN O=[N+]([O-])c1ccccc1S(=O)(=O)n1ccc2ccccc21 ZINC000006584255 181356728 /nfs/dbraw/zinc/35/67/28/181356728.db2.gz HUQBHLJAJLUOMR-UHFFFAOYSA-N 0 0 302.311 2.787 10 5 DFBERN COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccccn1 ZINC000013837005 181905579 /nfs/dbraw/zinc/90/55/79/181905579.db2.gz DUFYJIXXIOZHGD-UHFFFAOYSA-N 0 0 304.331 2.807 10 5 DFBERN CCC[C@H](C)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000016093390 182033482 /nfs/dbraw/zinc/03/34/82/182033482.db2.gz KKUPFZNDNVPEAO-QMMMGPOBSA-N 0 0 306.771 2.715 10 5 DFBERN Nc1ccc(C(=O)NCc2ccccc2Cl)cc1[N+](=O)[O-] ZINC000017116775 182075797 /nfs/dbraw/zinc/07/57/97/182075797.db2.gz OUWZFUHCTSAXIS-UHFFFAOYSA-N 0 0 305.721 2.760 10 5 DFBERN CC(C)CN(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000037023670 182861860 /nfs/dbraw/zinc/86/18/60/182861860.db2.gz PKWHOLZHSXJNOQ-UHFFFAOYSA-N 0 0 306.771 2.525 10 5 DFBERN CCc1ccccc1Nc1[nH]cnc(=NN(C)C)c1[N+](=O)[O-] ZINC000040587055 183105982 /nfs/dbraw/zinc/10/59/82/183105982.db2.gz AAKBWMSSUAWPLD-UHFFFAOYSA-N 0 0 302.338 2.579 10 5 DFBERN CN(Cc1cccc([N+](=O)[O-])c1)C(=O)C(C)(C)Br ZINC000041707211 183218577 /nfs/dbraw/zinc/21/85/77/183218577.db2.gz LUNCSVAAWRJLEG-UHFFFAOYSA-N 0 0 315.167 2.727 10 5 DFBERN CC(C)(C)OC(=O)N1CC[C@@H](COc2ncccc2[N+](=O)[O-])C1 ZINC000095084035 426364476 /nfs/dbraw/zinc/36/44/76/426364476.db2.gz JQOMDLYOFJAWFU-LLVKDONJSA-N 0 0 323.349 2.626 10 5 DFBERN O=[N+]([O-])c1c(CO)cc(OC(F)F)cc1OC(F)(F)F ZINC000575664907 430090564 /nfs/dbraw/zinc/09/05/64/430090564.db2.gz AGZBLLPFVPNDFO-UHFFFAOYSA-N 0 0 303.139 2.587 10 5 DFBERN CCOC(=O)Cc1cc(C(F)(F)F)cc(OC)c1[N+](=O)[O-] ZINC000575674663 430091527 /nfs/dbraw/zinc/09/15/27/430091527.db2.gz UHVSCYIRTLLKEQ-UHFFFAOYSA-N 0 0 307.224 2.728 10 5 DFBERN CCOC(=O)Cc1c([N+](=O)[O-])cc(OC)cc1C(F)(F)F ZINC000575674603 430091938 /nfs/dbraw/zinc/09/19/38/430091938.db2.gz 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