smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1ccc2[nH]c(C=Cc3ccc([N+](=O)[O-])cc3)nc2c1 ZINC000084711165 192458944 /nfs/dbraw/zinc/45/89/44/192458944.db2.gz DYVSUJXUGRXGOK-RUDMXATFSA-N 0 0 307.309 3.844 1 5 DHBFRN CC(=O)N1CCc2cc3c(c4c5ccccc5cc1c24)OCO3 ZINC000013434454 290920547 /nfs/dbraw/zinc/92/05/47/290920547.db2.gz FNUSCCFSHRMQQM-UHFFFAOYSA-N 0 0 305.333 3.631 1 5 endogenous,in-man DHBFRN C/C=C1/C[N+]2([O-])[C@H]3C[C@@H]1[C@@H](COC)[C@@H]2Cc1c2ccccc2[nH]c13 ZINC000238750764 717162581 /nfs/dbraw/zinc/16/25/81/717162581.db2.gz ZWAFAOHVIOVRQC-POGVZWABSA-N 0 0 324.424 3.691 1 5 DHBFRN O=[N+]([O-])c1ccc(C2=NO[C@@H]3CCCC[C@@H]23)cc1C(F)(F)F ZINC000095579511 185380672 /nfs/dbraw/zinc/38/06/72/185380672.db2.gz QQYJFVLDNICSNC-BXKDBHETSA-N 0 0 314.263 3.907 1 5 DHBFRN CCOC(=O)Cc1cccc2c(=O)c3ccc(C)c(C)c3oc12 ZINC000103299326 185445302 /nfs/dbraw/zinc/44/53/02/185445302.db2.gz XXUWPHPPHWCZRG-UHFFFAOYSA-N 0 0 310.349 3.669 1 5 DHBFRN CN1c2ccccc2Cc2ccn3c(=O)c4ccccc4nc3c21 ZINC000015211799 290922834 /nfs/dbraw/zinc/92/28/34/290922834.db2.gz ANGXHCZQCXWJJQ-UHFFFAOYSA-N 0 0 313.360 3.520 1 5 biogenic,in-vitro DHBFRN CCCC(=O)Nc1n[nH]c2cc(-c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000049793088 183759505 /nfs/dbraw/zinc/75/95/05/183759505.db2.gz LBEIKJLOCIYZFH-UHFFFAOYSA-N 0 0 324.340 3.877 1 5 DHBFRN O=[N+]([O-])c1ccc(C2=NO[C@H]3CCCC[C@H]23)cc1C(F)(F)F ZINC000095579508 185380652 /nfs/dbraw/zinc/38/06/52/185380652.db2.gz QQYJFVLDNICSNC-CABZTGNLSA-N 0 0 314.263 3.907 1 5 DHBFRN CCO[P@@](=O)(NCC(C)C)Oc1ccc(C)cc1[N+](=O)[O-] ZINC000072122943 191042119 /nfs/dbraw/zinc/04/21/19/191042119.db2.gz QBUSCADFSWCGOB-NRFANRHFSA-N 0 0 316.294 3.672 1 5 DHBFRN O=c1oc2ccccc2cc1-c1nc2ccc([N+](=O)[O-])cc2o1 ZINC000001862470 180899875 /nfs/dbraw/zinc/89/98/75/180899875.db2.gz LKYQWIQQBVYNJW-UHFFFAOYSA-N 0 0 308.249 3.509 1 5 DHBFRN O=[N+]([O-])c1ccc2c(c1)ncnc2Nc1cccc(Cl)c1 ZINC000003815393 181046692 /nfs/dbraw/zinc/04/66/92/181046692.db2.gz PFCDJDCJBTXAJZ-UHFFFAOYSA-N 0 0 300.705 3.935 1 5 DHBFRN Cc1cc(C)c(N[S@](=O)c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000005846708 181289212 /nfs/dbraw/zinc/28/92/12/181289212.db2.gz WXIPTMNGQMLYBN-NRFANRHFSA-N 0 0 304.371 3.655 1 5 DHBFRN CC(=O)Nc1ccc2c(C)c3c4ccccc4n(C)c3nc2n1 ZINC000013220986 181838388 /nfs/dbraw/zinc/83/83/88/181838388.db2.gz YMINHMSRJLITEX-UHFFFAOYSA-N 0 0 304.353 3.542 1 5 DHBFRN CO[P@@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1 ZINC000028262594 182518376 /nfs/dbraw/zinc/51/83/76/182518376.db2.gz BUIUQBWAKOIBPM-NRFANRHFSA-N 0 0 309.214 3.807 1 5 DHBFRN O=[N+]([O-])c1ccc2sc([C@@H]3CN4C=CSC4=N3)cc2c1 ZINC000103252231 185441006 /nfs/dbraw/zinc/44/10/06/185441006.db2.gz ISZRFHIGXUJXCL-JTQLQIEISA-N 0 0 303.368 3.740 1 5 DHBFRN COc1cc2c3c(cc4ccc(C)cc4c3c1OC)N(C)C2=O ZINC000040877814 183145626 /nfs/dbraw/zinc/14/56/26/183145626.db2.gz DYCGUQIRBHUQRO-UHFFFAOYSA-N 0 0 307.349 3.909 1 5 DHBFRN O=c1c2ccccc2n(Cc2ccccc2)c2cc(O)cc(O)c12 ZINC000064235635 184293000 /nfs/dbraw/zinc/29/30/00/184293000.db2.gz XPLMCRRAROJVHT-UHFFFAOYSA-N 0 0 317.344 3.614 1 5 DHBFRN CCOC(=O)c1cc2c3[nH]c4ccccc4c3ccc2oc1=O ZINC000096910328 185390870 /nfs/dbraw/zinc/39/08/70/185390870.db2.gz AYVGGVRTODEMSB-UHFFFAOYSA-N 0 0 307.305 3.604 1 5 DHBFRN CNC(=O)OCc1cc2ccncc2c2c3ccccc3[nH]c21 ZINC000001622361 180880102 /nfs/dbraw/zinc/88/01/02/180880102.db2.gz PJIHPQGCZPTWGM-UHFFFAOYSA-N 0 0 305.337 3.725 1 5 DHBFRN Cc1c[nH]c(C)c1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1 ZINC000014945947 181977338 /nfs/dbraw/zinc/97/73/38/181977338.db2.gz SSICQSAEGWZCOO-UHFFFAOYSA-N 0 0 309.329 3.740 1 5 DHBFRN Cc1[nH]c2ccccc2c(=O)c1C=Cc1cccc([N+](=O)[O-])c1 ZINC000064540050 184299342 /nfs/dbraw/zinc/29/93/42/184299342.db2.gz KKHASCLOCBQBQM-MDZDMXLPSA-N 0 0 306.321 3.915 1 5 DHBFRN COc1cc(NC(=O)c2cccc(C)c2)c(Cl)cc1[N+](=O)[O-] ZINC000005364266 181235314 /nfs/dbraw/zinc/23/53/14/181235314.db2.gz YWRKRFBLWRCVKT-UHFFFAOYSA-N 0 0 320.732 3.818 3 5 DHBFRN COc1cc2c3c(c(C)c4ccccc4c3c1OC)N(C)C2=O ZINC000040880272 183146213 /nfs/dbraw/zinc/14/62/13/183146213.db2.gz IKQNRVCBRJHIMF-UHFFFAOYSA-N 0 0 307.349 3.909 1 5 DHBFRN CC1(C)C=Cc2c(c(O)cc3c(=O)c4c(O)cccc4oc32)O1 ZINC000013485104 560217504 /nfs/dbraw/zinc/21/75/04/560217504.db2.gz LRICMAYRBWRRLO-UHFFFAOYSA-N 0 0 310.305 3.542 1 5 biogenic,in-vitro DHBFRN COc1c2c(cc3c(=O)c4ccc(O)cc4oc31)OC(C)(C)C=C2 ZINC000096928333 185392218 /nfs/dbraw/zinc/39/22/18/185392218.db2.gz VDGAJTXECCMWHR-UHFFFAOYSA-N 0 0 324.332 3.845 1 5 DHBFRN Cc1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)OC2)cc1C ZINC000003291923 181000975 /nfs/dbraw/zinc/00/09/75/181000975.db2.gz BASBSGJKZPTXNM-UHFFFAOYSA-N 0 0 309.321 3.679 3 5 DHBFRN O=[N+]([O-])c1ccc(-c2cc(O)c3nc4ccccc4n3c2)cc1 ZINC000012942828 181814137 /nfs/dbraw/zinc/81/41/37/181814137.db2.gz PYXDRZFBVIZYFW-UHFFFAOYSA-N 0 0 305.293 3.768 1 5 DHBFRN CCCCC(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1 ZINC000100711269 193802998 /nfs/dbraw/zinc/80/29/98/193802998.db2.gz KJCGWSLHXGVVSO-UHFFFAOYSA-N 0 0 310.353 3.778 3 5 DHBFRN CC[C@H]1C[N+]2([O-])CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1CCO ZINC000013459039 717107895 /nfs/dbraw/zinc/10/78/95/717107895.db2.gz RIPWQEMCHVZIRA-LOJNQUQBSA-N 0 0 314.429 3.508 1 5 DHBFRN O=[N+]([O-])c1cccc(Nc2cc3nc4ccccc4n3cn2)c1 ZINC000103266954 185442807 /nfs/dbraw/zinc/44/28/07/185442807.db2.gz WVAKKEOFLMTYIQ-UHFFFAOYSA-N 0 0 305.297 3.534 1 5 DHBFRN O=[N+]([O-])c1ccc(-c2nc(/C=C/c3ccc(F)cc3)no2)cc1 ZINC000072103475 191036650 /nfs/dbraw/zinc/03/66/50/191036650.db2.gz BTYMMPMEWHHBHW-XCVCLJGOSA-N 0 0 311.272 3.954 1 5 DHBFRN CCCCN[P@](=O)(OCC)Oc1ccc(C)cc1[N+](=O)[O-] ZINC000072122942 191041396 /nfs/dbraw/zinc/04/13/96/191041396.db2.gz PDOTUFLYDWXBKU-NRFANRHFSA-N 0 0 316.294 3.816 1 5 DHBFRN CC(=O)c1cccc(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)c1 ZINC000004078811 181070349 /nfs/dbraw/zinc/07/03/49/181070349.db2.gz ZBMKFQQSUVDSDW-FNORWQNLSA-N 0 0 316.338 3.511 3 5 DHBFRN CCN(CC)c1ccc2nc3ccc(N(CC)CC)cc3[o+]c2c1 ZINC000017163125 182077592 /nfs/dbraw/zinc/07/75/92/182077592.db2.gz OELZFJUWWFRWLC-UHFFFAOYSA-N 0 0 324.448 3.591 1 5 DHBFRN COc1ccc2[nH]c3c(sc4cc(OC)ccc4c3=O)c2c1 ZINC000043024034 183331332 /nfs/dbraw/zinc/33/13/32/183331332.db2.gz VOEFWQNATBQJNQ-UHFFFAOYSA-N 0 0 311.362 3.913 1 5 DHBFRN CC(C)=CCc1cc(O)c2oc3cccc(O)c3c(=O)c2c1O ZINC000014819775 560226806 /nfs/dbraw/zinc/22/68/06/560226806.db2.gz ZXAITARLYXDVLJ-UHFFFAOYSA-N 0 0 312.321 3.572 1 5 biogenic,in-vitro DHBFRN CC[C@@]12CCC[N+]([O-])(C1)CC[C@]1(O)c3ccccc3N=C1CC2 ZINC000014686297 571719771 /nfs/dbraw/zinc/71/97/71/571719771.db2.gz DJKWUXVCQNIASK-CHEUHSMRSA-N 0 0 314.429 3.649 1 5 endogenous,in-man DHBFRN CCCNC(=O)Cc1cccc2c(=O)c3ccc(C)c(C)c3oc12 ZINC000103299266 185445381 /nfs/dbraw/zinc/44/53/81/185445381.db2.gz MPQDRHAXGAOATF-UHFFFAOYSA-N 0 0 323.392 3.632 1 5 DHBFRN CCCCN[P@@](=O)(OCC)Oc1ccc(C)cc1[N+](=O)[O-] ZINC000072122941 191042230 /nfs/dbraw/zinc/04/22/30/191042230.db2.gz PDOTUFLYDWXBKU-OAQYLSRUSA-N 0 0 316.294 3.816 1 5 DHBFRN O=C(c1cccc([N+](=O)[O-])c1)c1nccc2c3ccccc3[nH]c21 ZINC000066073796 184387303 /nfs/dbraw/zinc/38/73/03/184387303.db2.gz UFYOPWSUMPZJGD-UHFFFAOYSA-N 0 0 317.304 3.855 1 5 DHBFRN CC[C@]12CCC[N+]([O-])(C1)CC[C@]1(O)c3ccccc3N=C1CC2 ZINC000014686295 571719670 /nfs/dbraw/zinc/71/96/70/571719670.db2.gz DJKWUXVCQNIASK-QSJYAPKHSA-N 0 0 314.429 3.649 1 5 endogenous,in-man DHBFRN CCCOc1c2cc([N+](=O)[O-])ccc2nn1Cc1ccccc1 ZINC000095575337 185380404 /nfs/dbraw/zinc/38/04/04/185380404.db2.gz SUAAMFVRIPFVMW-UHFFFAOYSA-N 0 0 311.341 3.782 1 5 DHBFRN O=c1c2ccccc2oc2c(Cl)ccc(Cn3ccnc3)c12 ZINC000095586314 185381449 /nfs/dbraw/zinc/38/14/49/185381449.db2.gz HJWKBORBWDDYTP-UHFFFAOYSA-N 0 0 310.740 3.844 1 5 DHBFRN O=[N+]([O-])c1c2nonc2ccc1NCc1cc(F)cc(Cl)c1 ZINC000095598138 185382417 /nfs/dbraw/zinc/38/24/17/185382417.db2.gz SGBMAWKSJNORTD-UHFFFAOYSA-N 0 0 322.683 3.536 1 5 DHBFRN CNC(=S)C1=CC2(CCCCC2)Oc2ccc([N+](=O)[O-])cc21 ZINC000026577945 182447729 /nfs/dbraw/zinc/44/77/29/182447729.db2.gz AFGVYNMBCFLREA-UHFFFAOYSA-N 0 0 318.398 3.620 1 5 DHBFRN O=[N+]([O-])c1ccc(C2=NO[C@H]3CCC[C@@H]23)cc1C(F)(F)F ZINC000095576820 185380682 /nfs/dbraw/zinc/38/06/82/185380682.db2.gz PHPKNJVMRNRLMZ-KCJUWKMLSA-N 0 0 300.236 3.517 1 5 DHBFRN CCO[P@](=O)(NCC(C)C)Oc1cc(C)ccc1[N+](=O)[O-] ZINC000072124323 191041180 /nfs/dbraw/zinc/04/11/80/191041180.db2.gz CBXFYWHXFBFECS-OAQYLSRUSA-N 0 0 316.294 3.672 1 5 DHBFRN O=c1c2cc([N+](=O)[O-])ccc2sn1-c1ccc(Cl)cc1 ZINC000072176848 191070612 /nfs/dbraw/zinc/07/06/12/191070612.db2.gz YWFZZWAWDKRZIA-UHFFFAOYSA-N 0 0 306.730 3.614 1 5 DHBFRN O=[N+]([O-])c1cc2oc(COc3ccccc3)nc2cc1Cl ZINC000001659655 180885178 /nfs/dbraw/zinc/88/51/78/180885178.db2.gz CUDOZWOWVPDPCV-UHFFFAOYSA-N 0 0 304.689 3.968 1 5 DHBFRN c1nnc(-c2cccc3c4cnccc4c(NC4CCC4)nc23)[nH]1 ZINC000073157691 191285995 /nfs/dbraw/zinc/28/59/95/191285995.db2.gz PFFNHXNHPCGMCF-UHFFFAOYSA-N 0 0 316.368 3.533 1 5 DHBFRN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1[C@H]2C=CCCCC[C@@H]21 ZINC000004546510 181122991 /nfs/dbraw/zinc/12/29/91/181122991.db2.gz VSOZXAHPNMJONZ-DZKIICNBSA-N 0 0 300.358 3.834 2 5 DHBFRN O=[N+]([O-])c1cccc(Nc2cncc(-c3ccc(CO)cc3)c2)c1 ZINC000035875831 182790167 /nfs/dbraw/zinc/79/01/67/182790167.db2.gz HBSNOTNVSBINHU-UHFFFAOYSA-N 0 0 321.336 3.893 1 5 DHBFRN O=[N+]([O-])c1ccc(Cl)c(C=Cc2nc3cccnc3[nH]2)c1 ZINC000072177222 191071411 /nfs/dbraw/zinc/07/14/11/191071411.db2.gz IHTRBZDMSJHIJR-ZZXKWVIFSA-N 0 0 300.705 3.690 1 5 DHBFRN Cc1cccc2c(=O)c3c(O)cc4c(c3n(C)c12)C=CC(C)(C)O4 ZINC000006491448 181345505 /nfs/dbraw/zinc/34/55/05/181345505.db2.gz MGXACOZTGFYFIT-UHFFFAOYSA-N 0 0 321.376 3.890 1 5 DHBFRN Cc1cccc2c1c(=O)c1c(O)cc3c(c1n2C)C=CC(C)(C)O3 ZINC000006491439 181345761 /nfs/dbraw/zinc/34/57/61/181345761.db2.gz CSYSIDMKPSHLMD-UHFFFAOYSA-N 0 0 321.376 3.890 1 5 DHBFRN Cc1ccc(C2=NCCCN=C2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000040835822 183139974 /nfs/dbraw/zinc/13/99/74/183139974.db2.gz RAAZAMKULKNNAE-UHFFFAOYSA-N 0 0 307.353 3.585 1 5 DHBFRN CO[C@H]1CC(=C(c2cccs2)c2cccs2)C[N+](C)([O-])C1 ZINC000238748886 717162374 /nfs/dbraw/zinc/16/23/74/717162374.db2.gz RPSJFVMNZZZWAS-CWQZNGJJSA-N 0 0 321.467 3.975 1 5 DHBFRN CC(=O)n1[nH]c2ccc([N+](=O)[O-])cc2sc2ccccc21 ZINC000139701936 186023224 /nfs/dbraw/zinc/02/32/24/186023224.db2.gz VFIREGNJWDIGNT-UHFFFAOYSA-N 0 0 301.327 3.877 1 5 DHBFRN CC(C)[C@H]([NH2+]Cc1c2ccccc2nc2ccccc21)C(=O)[O-] ZINC000005498932 181249948 /nfs/dbraw/zinc/24/99/48/181249948.db2.gz AZNTXKHUUUAGRH-SFHVURJKSA-N 0 0 308.381 3.587 1 5 DHBFRN O=c1c2ccccc2oc2cc(NCCCn3ccnc3)ccc12 ZINC000015935053 182025190 /nfs/dbraw/zinc/02/51/90/182025190.db2.gz BIGHSKPZEDKQQU-UHFFFAOYSA-N 0 0 319.364 3.645 3 5 DHBFRN O=c1c2ccccc2oc2ccc(NCCCn3ccnc3)cc12 ZINC000015935069 182025354 /nfs/dbraw/zinc/02/53/54/182025354.db2.gz SLYXIRBHBDZGSM-UHFFFAOYSA-N 0 0 319.364 3.645 3 5 DHBFRN c1c2ccc(cc3nc(cc4ccc(cc5nc1CC5)[nH]4)CC3)[nH]2 ZINC000038792143 183010325 /nfs/dbraw/zinc/01/03/25/183010325.db2.gz BHPNXACHQYJJJS-UHFFFAOYSA-N 0 0 314.392 3.885 1 5 in-vitro DHBFRN CC(C)[C@]1(C)CCCc2c1cc([N+](=O)[O-])c(N(C)C)c2[N+](=O)[O-] ZINC000038927847 183012881 /nfs/dbraw/zinc/01/28/81/183012881.db2.gz SAMZASMCXUGDBY-INIZCTEOSA-N 0 0 321.377 3.819 1 5 DHBFRN O=c1oc(OCC2CCCCC2)cc2ccc([N+](=O)[O-])cc21 ZINC000040957665 183151536 /nfs/dbraw/zinc/15/15/36/183151536.db2.gz ZCBKFJQHRREUSS-UHFFFAOYSA-N 0 0 303.314 3.660 1 5 DHBFRN O=C(Nc1ccccc1)c1cnc2c3ccccc3ccc2c1O ZINC000040956649 183151643 /nfs/dbraw/zinc/15/16/43/183151643.db2.gz QEXMTOGDUFOXQG-UHFFFAOYSA-N 0 0 314.344 3.934 1 5 DHBFRN C[C@@H]1CN(c2cc(=O)c3ccc4ccccc4c3o2)C[C@H](C)O1 ZINC000013608096 134514152 /nfs/dbraw/zinc/51/41/52/134514152.db2.gz OVJCORVXSXXJLU-BETUJISGSA-N 0 0 309.365 3.560 1 5 DHBFRN CC(C)Oc1c2cc([N+](=O)[O-])ccc2nn1Cc1ccccc1 ZINC000095573004 185380449 /nfs/dbraw/zinc/38/04/49/185380449.db2.gz QSSWBNDNRKTJRM-UHFFFAOYSA-N 0 0 311.341 3.780 1 5 DHBFRN Cc1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000095574470 185380584 /nfs/dbraw/zinc/38/05/84/185380584.db2.gz XSRLJMGLNQLTLO-UHFFFAOYSA-N 0 0 306.705 3.515 1 5 DHBFRN O=[N+]([O-])c1ccc(NC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1 ZINC000072116164 191037568 /nfs/dbraw/zinc/03/75/68/191037568.db2.gz YSUOYKSUUZASPN-UHFFFAOYSA-N 0 0 317.345 3.884 1 5 DHBFRN CC(C)[C@@H]([NH2+]Cc1c2ccccc2nc2ccccc21)C(=O)[O-] ZINC000005498935 181249916 /nfs/dbraw/zinc/24/99/16/181249916.db2.gz AZNTXKHUUUAGRH-GOSISDBHSA-N 0 0 308.381 3.587 1 5 DHBFRN CN1C(=O)c2c3c4ccccc4[nH]c3c3ccccc3c2C1=O ZINC000013679821 181878668 /nfs/dbraw/zinc/87/86/68/181878668.db2.gz WGGWPASYKMPMMT-UHFFFAOYSA-N 0 0 300.317 3.700 1 5 DHBFRN CC(C)=CCc1c(=O)cc(O)c2c(O)c3ccccc3n(C)c1-2 ZINC000015114964 181990018 /nfs/dbraw/zinc/99/00/18/181990018.db2.gz ZVEGIYHOVGYFQS-UHFFFAOYSA-N 0 0 309.365 3.612 1 5 DHBFRN CC[C@@]1(C)C=Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1 ZINC000017224171 182080430 /nfs/dbraw/zinc/08/04/30/182080430.db2.gz YBQWDYCLMNKQGB-FQEVSTJZSA-N 0 0 321.376 3.972 1 5 DHBFRN CC[C@]1(C)C=Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1 ZINC000006002512 181305199 /nfs/dbraw/zinc/30/51/99/181305199.db2.gz YBQWDYCLMNKQGB-HXUWFJFHSA-N 0 0 321.376 3.972 1 5 DHBFRN O=C(Oc1cccc2[nH]c3ccccc3c(=O)c21)c1ccccc1 ZINC000058511901 184120790 /nfs/dbraw/zinc/12/07/90/184120790.db2.gz NNHIZTXJVISQQS-UHFFFAOYSA-N 0 0 315.328 3.901 1 5 DHBFRN COc1c(O)ccc2cnc3c(ccc4cc5c(cc43)OCO5)c21 ZINC000014887313 560227430 /nfs/dbraw/zinc/22/74/30/560227430.db2.gz FYJSYMQIPQSCAB-UHFFFAOYSA-N 0 0 319.316 3.984 1 5 biogenic,in-vitro DHBFRN O=[N+]([O-])c1ccc(C2=NO[C@H]3CCCC[C@@H]23)c(C(F)(F)F)c1 ZINC000095580146 185381364 /nfs/dbraw/zinc/38/13/64/185381364.db2.gz RIYAZEGHCJEQPR-PWSUYJOCSA-N 0 0 314.263 3.907 1 5 DHBFRN CCOC(=O)[C@@H](CCc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000071319049 190957191 /nfs/dbraw/zinc/95/71/91/190957191.db2.gz WKINUTIZXHNPLO-KRWDZBQOSA-N 0 0 313.353 3.874 1 5 DHBFRN CC1(C)C(=O)Nc2ccc(-c3cc(F)cc([N+](=O)[O-])c3)cc21 ZINC000013860670 181907544 /nfs/dbraw/zinc/90/75/44/181907544.db2.gz FUWSBZPWEYZYPZ-UHFFFAOYSA-N 0 0 300.289 3.631 1 5 DHBFRN C[C@@]1(c2ccc(Cl)cc2)ON=C(c2ccc([N+](=O)[O-])s2)O1 ZINC000049088096 183711852 /nfs/dbraw/zinc/71/18/52/183711852.db2.gz OJOSTBXSTXUZNM-ZDUSSCGKSA-N 0 0 324.745 3.891 1 5 DHBFRN CC1(C)CN(c2cc(=O)c3ccc4ccccc4c3o2)CCO1 ZINC000000003117 134426230 /nfs/dbraw/zinc/42/62/30/134426230.db2.gz MHJLSLUZLVQTBK-UHFFFAOYSA-N 0 0 309.365 3.561 1 5 DHBFRN COc1cc2c(c3[nH]c4ccccc4c(=O)c13)C=CC(C)(C)O2 ZINC000013307709 560214087 /nfs/dbraw/zinc/21/40/87/560214087.db2.gz NEYQKEUFRBPEJP-UHFFFAOYSA-N 0 0 307.349 3.874 1 5 biogenic,in-vitro DHBFRN CCCC(=O)c1cc2c3cccc(O)c3oc(=O)c2c(O)c1C ZINC000014610937 560222959 /nfs/dbraw/zinc/22/29/59/560222959.db2.gz CLNKOMAKOKTKNT-UHFFFAOYSA-N 0 0 312.321 3.649 1 5 in-vitro DHBFRN CC[C@]12CCC[N@+]([O-])(C1)CC[C@]1(O)c3ccccc3N=C1CC2 ZINC000257405862 717178117 /nfs/dbraw/zinc/17/81/17/717178117.db2.gz DJKWUXVCQNIASK-SVFBPWRDSA-N 0 0 314.429 3.649 1 5 endogenous,in-man DHBFRN O=[N+]([O-])c1ccc(C2=NO[C@@H]3CCCC[C@H]23)c(C(F)(F)F)c1 ZINC000095572087 185380533 /nfs/dbraw/zinc/38/05/33/185380533.db2.gz RIYAZEGHCJEQPR-CMPLNLGQSA-N 0 0 314.263 3.907 1 5 DHBFRN O=c1[nH]c2cc3cccnc3c(Cl)c2nc1Cc1ccccc1 ZINC000073223513 191295667 /nfs/dbraw/zinc/29/56/67/191295667.db2.gz FRKBQYUCDGUINM-UHFFFAOYSA-N 0 0 321.767 3.716 1 5 DHBFRN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1[C@H]2C=CCCCC[C@H]21 ZINC000004546515 181123352 /nfs/dbraw/zinc/12/33/52/181123352.db2.gz VSOZXAHPNMJONZ-LZWOXQAQSA-N 0 0 300.358 3.834 2 5 DHBFRN COC(=O)c1cc2c(c3c1ccc1c(OC)cccc13)OCO2 ZINC000006019214 181306535 /nfs/dbraw/zinc/30/65/35/181306535.db2.gz LBBQPQFZUZOHTO-UHFFFAOYSA-N 0 0 310.305 3.517 1 5 DHBFRN Cc1cc(C)c(N[S@@](=O)c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000006484284 181344247 /nfs/dbraw/zinc/34/42/47/181344247.db2.gz WXIPTMNGQMLYBN-OAQYLSRUSA-N 0 0 304.371 3.655 1 5 DHBFRN CCN(CC)c1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])CCCC2(C)C ZINC000038820463 183010095 /nfs/dbraw/zinc/01/00/95/183010095.db2.gz ZVPIWOHQWAWEKL-UHFFFAOYSA-N 0 0 321.377 3.963 1 5 DHBFRN CC[C@]12CCC[N@+]([O-])(C1)CC[C@@]1(O)c3ccccc3N=C1CC2 ZINC000257405861 717178036 /nfs/dbraw/zinc/17/80/36/717178036.db2.gz DJKWUXVCQNIASK-SFHLNBCPSA-N 0 0 314.429 3.649 1 5 endogenous,in-man DHBFRN COc1ccc(F)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000095573840 185380446 /nfs/dbraw/zinc/38/04/46/185380446.db2.gz JRFCRSQGXDYTNO-UHFFFAOYSA-N 0 0 324.695 3.648 1 5 DHBFRN O=[N+]([O-])c1ccc(C2=NO[C@H]3CCC[C@H]23)c(C(F)(F)F)c1 ZINC000095580134 185381121 /nfs/dbraw/zinc/38/11/21/185381121.db2.gz IDCAWNFWIIGMAC-ONGXEEELSA-N 0 0 300.236 3.517 1 5 DHBFRN CCOc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12 ZINC000095589472 185382096 /nfs/dbraw/zinc/38/20/96/185382096.db2.gz UWMHIDPZOBFNGJ-UHFFFAOYSA-N 0 0 320.348 3.590 1 5 DHBFRN Cc1c(O)ccc2c3ccc(Br)cc3c(=O)oc12 ZINC000003987042 181060812 /nfs/dbraw/zinc/06/08/12/181060812.db2.gz FTLWRBYUURZGIV-UHFFFAOYSA-N 0 0 305.127 3.723 1 5 DHBFRN O=[N+]([O-])c1ccc(C2=NN[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000098082711 193783839 /nfs/dbraw/zinc/78/38/39/193783839.db2.gz GCUZKILEXUQVBX-AWEZNQCLSA-N 0 0 301.733 3.687 1 5 DHBFRN COc1cc2c(cnc3c2ccc2cc(O)c(OC)cc23)cc1O ZINC000040940170 183149739 /nfs/dbraw/zinc/14/97/39/183149739.db2.gz MLAAZPUHEZJGNW-UHFFFAOYSA-N 0 0 321.332 3.970 1 5 DHBFRN CCCn1c2ccccc2c2oc(=O)c3c(C)coc3c2c1=O ZINC000045358381 183501110 /nfs/dbraw/zinc/50/11/10/183501110.db2.gz JAXAGUOMPZJSJD-UHFFFAOYSA-N 0 0 309.321 3.573 1 5 DHBFRN CC1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4oc23)O1 ZINC000013485105 560217473 /nfs/dbraw/zinc/21/74/73/560217473.db2.gz XWRLBJDPJRDNKF-UHFFFAOYSA-N 0 0 310.305 3.542 1 5 aggregator,biogenic,in-vitro DHBFRN CC1(C)C=Cc2c(cc(O)c3c(=O)c4cc(O)ccc4oc23)O1 ZINC000014780243 560226258 /nfs/dbraw/zinc/22/62/58/560226258.db2.gz TZPXKEYIVMJZOB-UHFFFAOYSA-N 0 0 310.305 3.542 1 5 biogenic,in-vitro DHBFRN c1ccc2c(c1)nc1oc3ccccc3c(N3CCOCC3)c2-1 ZINC000095575401 185380534 /nfs/dbraw/zinc/38/05/34/185380534.db2.gz UYYQLVHLIRDCDC-UHFFFAOYSA-N 0 0 304.349 3.922 1 5 DHBFRN O=[N+]([O-])c1ccc(C2=NO[C@H]3CCCC[C@@H]23)cc1C(F)(F)F ZINC000095579510 185380860 /nfs/dbraw/zinc/38/08/60/185380860.db2.gz QQYJFVLDNICSNC-SKDRFNHKSA-N 0 0 314.263 3.907 1 5 DHBFRN CCN(CC)C(=O)c1ccc2c(c1)c1ccccc1c(=O)n2CC ZINC000169327717 197741935 /nfs/dbraw/zinc/74/19/35/197741935.db2.gz LHTJEKZHFQBCAG-UHFFFAOYSA-N 0 0 322.408 3.657 1 5 DHBFRN O=C(Nc1nc2ccccc2s1)Nc1ccc([N+](=O)[O-])cc1 ZINC000005519578 181253129 /nfs/dbraw/zinc/25/31/29/181253129.db2.gz XGXUFSQHOMIUGD-UHFFFAOYSA-N 0 0 314.326 3.849 1 5 DHBFRN O=[N+]([O-])c1c2nonc2ccc1Nc1cccc(F)c1Cl ZINC000095595843 193447576 /nfs/dbraw/zinc/44/75/76/193447576.db2.gz WUYSFHIUXHCGEG-UHFFFAOYSA-N 0 0 308.656 3.667 1 5 DHBFRN O=C(c1ccc([N+](=O)[O-])cc1)c1nccc2c3ccccc3[nH]c21 ZINC000066073795 184387060 /nfs/dbraw/zinc/38/70/60/184387060.db2.gz VIXNVNZRJAOHIJ-UHFFFAOYSA-N 0 0 317.304 3.855 1 5 DHBFRN O=[N+]([O-])c1ccc(C2=NO[C@@H]3CCC[C@H]23)cc1C(F)(F)F ZINC000095578998 185380803 /nfs/dbraw/zinc/38/08/03/185380803.db2.gz PHPKNJVMRNRLMZ-GZMMTYOYSA-N 0 0 300.236 3.517 1 5 DHBFRN O=[N+]([O-])c1cc(-c2cn3ccsc3n2)ccc1Br ZINC000073139029 191282818 /nfs/dbraw/zinc/28/28/18/191282818.db2.gz PSZFSNIMUVTXPW-UHFFFAOYSA-N 0 0 324.159 3.734 1 5 DHBFRN O=[N+]([O-])c1ccc(-c2csc(Nc3ccccc3O)n2)o1 ZINC000073294227 191301120 /nfs/dbraw/zinc/30/11/20/191301120.db2.gz GRVPASUGNHSZII-UHFFFAOYSA-N 0 0 303.299 3.761 1 5 DHBFRN COc1ccc2c(cc3c4c(cc(OC)c(OC)c42)C(=O)N3C)c1 ZINC000040424592 183065146 /nfs/dbraw/zinc/06/51/46/183065146.db2.gz AHRRGTCBVMXKSE-UHFFFAOYSA-N 0 0 323.348 3.609 1 5 DHBFRN CC1(C)Cc2c(cc3n2CCc2cc([N+](=O)[O-])ccc2-3)C(=O)C1 ZINC000040865390 183144684 /nfs/dbraw/zinc/14/46/84/183144684.db2.gz ITQRWOPDRYZNTM-UHFFFAOYSA-N 0 0 310.353 3.775 1 5 DHBFRN Cc1noc2cc3c4cc(Br)ccc4[nH]c3nc12 ZINC000095574934 185380614 /nfs/dbraw/zinc/38/06/14/185380614.db2.gz HTPWKQZFEDUVEL-UHFFFAOYSA-N 0 0 302.131 3.928 1 5 DHBFRN COC(=O)Cc1cccc2c(=O)c3ccc4oc(C)cc4c3oc12 ZINC000027554517 182478036 /nfs/dbraw/zinc/47/80/36/182478036.db2.gz YQTQGNIAHIWMOB-UHFFFAOYSA-N 0 0 322.316 3.716 1 5 DHBFRN CCc1ccc([N+](=O)[O-])cc1Nc1nc(-c2cccnc2)c[nH]1 ZINC000040429014 183065871 /nfs/dbraw/zinc/06/58/71/183065871.db2.gz PBPXQQRWBHUZJU-UHFFFAOYSA-N 0 0 309.329 3.686 1 5 DHBFRN CC[C@@]12CCC[N+]([O-])(C1)CC[C@@]1(O)c3ccccc3N=C1CC2 ZINC000100773103 571817627 /nfs/dbraw/zinc/81/76/27/571817627.db2.gz DJKWUXVCQNIASK-KTVLMBSMSA-N 0 0 314.429 3.649 1 5 endogenous,in-man DHBFRN CC[C@]12CCC[N@@+]([O-])(C1)CC[C@]1(O)c3ccccc3N=C1CC2 ZINC000255206065 571856018 /nfs/dbraw/zinc/85/60/18/571856018.db2.gz DJKWUXVCQNIASK-DYXWJJEUSA-N 0 0 314.429 3.649 1 5 endogenous,in-man DHBFRN O=[N+]([O-])c1ccc(C2=NO[C@@H]3CCCC[C@H]23)cc1C(F)(F)F ZINC000095579509 185380668 /nfs/dbraw/zinc/38/06/68/185380668.db2.gz QQYJFVLDNICSNC-JOYOIKCWSA-N 0 0 314.263 3.907 1 5 DHBFRN O=[N+]([O-])c1ccc2sc([C@H]3CN4C=CSC4=N3)cc2c1 ZINC000103252233 185441001 /nfs/dbraw/zinc/44/10/01/185441001.db2.gz ISZRFHIGXUJXCL-SNVBAGLBSA-N 0 0 303.368 3.740 1 5 DHBFRN CCO[P@](=O)(NCC(C)C)Oc1ccc(C)cc1[N+](=O)[O-] ZINC000072122944 191042363 /nfs/dbraw/zinc/04/23/63/191042363.db2.gz QBUSCADFSWCGOB-OAQYLSRUSA-N 0 0 316.294 3.672 1 5 DHBFRN O=[N+]([O-])c1ccc(/C=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000053296875 183897952 /nfs/dbraw/zinc/89/79/52/183897952.db2.gz SNLKNNKBHAUTCL-OWOJBTEDSA-N 0 0 315.241 3.582 1 5 DHBFRN C[N+](C)([O-])CCc1cc2c(c3c4ccccc4ccc13)OCO2 ZINC000014715578 717110719 /nfs/dbraw/zinc/11/07/19/717110719.db2.gz NFRZBDDFIRDRND-UHFFFAOYSA-N 0 0 309.365 3.838 1 5 DHBFRN O=C(Cc1ccccc1)Nc1ccc2nc3ccccc3nc2c1 ZINC000096935018 185392694 /nfs/dbraw/zinc/39/26/94/185392694.db2.gz RUESRDDRMSWXLF-UHFFFAOYSA-N 0 0 313.360 3.964 1 5 DHBFRN COc1ccc2oc3c(c2c1)c1c(OC)nnc(OC)c1cc3C ZINC000005853461 181290004 /nfs/dbraw/zinc/29/00/04/181290004.db2.gz BIEPOJPCAWLHPE-UHFFFAOYSA-N 0 0 324.336 3.863 1 5 DHBFRN CC(C)[C@@]1(C)CCCc2c1cc([N+](=O)[O-])c(N(C)C)c2[N+](=O)[O-] ZINC000038927848 183013025 /nfs/dbraw/zinc/01/30/25/183013025.db2.gz SAMZASMCXUGDBY-MRXNPFEDSA-N 0 0 321.377 3.819 1 5 DHBFRN CCCOc1cccc2[nH]c3c(c21)c1cc(O)ccc1oc3=O ZINC000082152924 192361884 /nfs/dbraw/zinc/36/18/84/192361884.db2.gz QMLNSBYTRQJUGQ-UHFFFAOYSA-N 0 0 309.321 3.922 1 5 DHBFRN CCOc1cccc(Nc2cnc3ccc([N+](=O)[O-])cc3n2)c1 ZINC000072107968 191037432 /nfs/dbraw/zinc/03/74/32/191037432.db2.gz YBAJKOIVFNPMSP-UHFFFAOYSA-N 0 0 310.313 3.680 1 5 DHBFRN CC(C)n1c2ccccc2c(=O)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000027651137 182485373 /nfs/dbraw/zinc/48/53/73/182485373.db2.gz YBFWJYLTOJMSRW-UHFFFAOYSA-N 0 0 309.325 3.553 1 5 DHBFRN CCN1c2cc3ccccc3c3c2c(cc(OC)c3OC)C1=O ZINC000040401401 183061623 /nfs/dbraw/zinc/06/16/23/183061623.db2.gz DNEALWRELHDCDH-UHFFFAOYSA-N 0 0 307.349 3.990 1 5 DHBFRN O=[N+]([O-])c1ccc(O[C@H]2CCCC[C@@H]2Cn2ccnc2)c(F)c1 ZINC000040865495 183144617 /nfs/dbraw/zinc/14/46/17/183144617.db2.gz AZPVXOCLQOADRN-DOMZBBRYSA-N 0 0 319.336 3.568 1 5 DHBFRN COc1c2c(c3c4ccccc4cc4c3c1CCN4C)OCO2 ZINC000005140865 560200923 /nfs/dbraw/zinc/20/09/23/560200923.db2.gz VQOWFNUMBHRHJU-UHFFFAOYSA-N 0 0 307.349 3.723 1 5 biogenic,in-vitro DHBFRN CC1(C)C=Cc2c(c(O)cc3oc4cccc(O)c4c(=O)c32)O1 ZINC000014768743 560226165 /nfs/dbraw/zinc/22/61/65/560226165.db2.gz XLFLUEOTDUTLCF-UHFFFAOYSA-N 0 0 310.305 3.542 1 5 biogenic,in-vitro DHBFRN CN(c1cc(F)cc(Cl)c1)c1ccc2nonc2c1[N+](=O)[O-] ZINC000095598355 185382386 /nfs/dbraw/zinc/38/23/86/185382386.db2.gz DZQSZSGKUSKFRB-UHFFFAOYSA-N 0 0 322.683 3.691 1 5 DHBFRN Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)CCC(C)(C)O3 ZINC000005454516 181245718 /nfs/dbraw/zinc/24/57/18/181245718.db2.gz WSQFRVYIGHDUQT-UHFFFAOYSA-N 0 0 309.365 3.501 1 5 DHBFRN O=[N+]([O-])c1ccc(/C=C(\Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000040938475 183149534 /nfs/dbraw/zinc/14/95/34/183149534.db2.gz RURVNNOGVMGGHN-GXDHUFHOSA-N 0 0 323.757 3.606 1 5 DHBFRN O=c1c2ccccc2[nH]c2cc(OCc3ccccc3)cc(O)c21 ZINC000058506283 184121083 /nfs/dbraw/zinc/12/10/83/184121083.db2.gz QRWMDRCBIDQARL-UHFFFAOYSA-N 0 0 317.344 3.966 1 5 DHBFRN CC[C@]12CCC[N+]([O-])(C1)CC[C@@]1(O)c3ccccc3N=C1CC2 ZINC000014686298 571719638 /nfs/dbraw/zinc/71/96/38/571719638.db2.gz DJKWUXVCQNIASK-AQFHOAJTSA-N 0 0 314.429 3.649 1 5 endogenous,in-man DHBFRN O=[N+]([O-])c1ccc(C2=NO[C@H]3CCC[C@@H]23)c(C(F)(F)F)c1 ZINC000095580136 185380979 /nfs/dbraw/zinc/38/09/79/185380979.db2.gz IDCAWNFWIIGMAC-KOLCDFICSA-N 0 0 300.236 3.517 1 5 DHBFRN O=[N+]([O-])c1ccc2[nH]c(-c3cc([N+](=O)[O-])ccc3Cl)nc2c1 ZINC000073198264 191291891 /nfs/dbraw/zinc/29/18/91/191291891.db2.gz HQHWXSHBPLLIPY-UHFFFAOYSA-N 0 0 318.676 3.700 1 5 DHBFRN C=Cc1c2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]c1C(C)(C)O ZINC000028818438 182540051 /nfs/dbraw/zinc/54/00/51/182540051.db2.gz URGGUPATSAHXNF-UHFFFAOYSA-N 0 0 314.263 3.965 1 5 DHBFRN O=c1c2ccccc2n(Cc2ccccc2)c2cccc(O)c12 ZINC000064559914 184299481 /nfs/dbraw/zinc/29/94/81/184299481.db2.gz ULZVQSRFRZYKHY-UHFFFAOYSA-N 0 0 301.345 3.909 1 5 DHBFRN CC(C)CCn1c2ccccc2c2cc3c(cc2c1=O)OCO3 ZINC000095559082 185379960 /nfs/dbraw/zinc/37/99/60/185379960.db2.gz RICZHCMSXSXKCY-UHFFFAOYSA-N 0 0 309.365 3.930 1 5 DHBFRN COc1ccc2oc3nc4ccccc4c-3c(NCCCO)c2c1 ZINC000095574748 185380403 /nfs/dbraw/zinc/38/04/03/185380403.db2.gz XTUNKBYZOHHQQO-UHFFFAOYSA-N 0 0 322.364 3.889 1 5 DHBFRN O=[N+]([O-])c1ccc(C2=NO[C@@H]3CCC[C@@H]23)c(C(F)(F)F)c1 ZINC000095580137 185381348 /nfs/dbraw/zinc/38/13/48/185381348.db2.gz IDCAWNFWIIGMAC-MWLCHTKSSA-N 0 0 300.236 3.517 1 5 DHBFRN CCOC(=O)c1cc2c3c(ccc2oc1=O)oc1ccccc13 ZINC000082151682 192362327 /nfs/dbraw/zinc/36/23/27/192362327.db2.gz WPJOKAJDEPZURK-UHFFFAOYSA-N 0 0 308.289 3.869 1 5 DHBFRN O=C1Nc2ccc(Cl)cc2[C@@]12C[C@@H]2c1cc([N+](=O)[O-])cs1 ZINC000028572507 182529851 /nfs/dbraw/zinc/52/98/51/182529851.db2.gz CTNAHDJPQFHXNF-QMTHXVAHSA-N 0 0 320.757 3.687 1 5 DHBFRN COc1ccc(C(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])cc1 ZINC000066138649 184392563 /nfs/dbraw/zinc/39/25/63/184392563.db2.gz DHLACTPJDRYQSU-UHFFFAOYSA-N 0 0 306.705 3.509 1 5 DHBFRN CC(C)=CCc1ccc(O)c2c(=O)c3c(O)ccc(O)c3oc12 ZINC000095485921 560061805 /nfs/dbraw/zinc/06/18/05/560061805.db2.gz YKEDQEXCTYPOQM-UHFFFAOYSA-N 0 0 312.321 3.572 1 5 biogenic,in-vitro DHBFRN CN(C)C(=O)[C@@H]1CC(c2cc3ccccc3c3ccccc23)=NO1 ZINC000084604860 192445653 /nfs/dbraw/zinc/44/56/53/192445653.db2.gz QOBLQGQOFUZUAG-IBGZPJMESA-N 0 0 318.376 3.574 1 5 DHBFRN COC(=O)c1c2c(ccc1O)[nH]c1c2cc2ccccc2c1O ZINC000001663328 180884963 /nfs/dbraw/zinc/88/49/63/180884963.db2.gz BDHPFHOIRJLORJ-UHFFFAOYSA-N 0 0 307.305 3.672 1 5 DHBFRN CCCc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(O)c1 ZINC000064564638 184300014 /nfs/dbraw/zinc/30/00/14/184300014.db2.gz OFBDFQVCWOCCAY-UHFFFAOYSA-N 0 0 318.285 3.953 1 5 DHBFRN CC[C@]12CCC[N+]3([O-])CCc4c5ccccc5n(c4[C@@H]13)C(=O)C2 ZINC000015149001 717111431 /nfs/dbraw/zinc/11/14/31/717111431.db2.gz CROBNNIXIZTTOQ-KTVLMBSMSA-N 0 0 310.397 3.787 1 5 DHBFRN CC[C@]12CCC[N@@+]([O-])(C1)CC[C@@]1(O)c3ccccc3N=C1CC2 ZINC000257405860 717177926 /nfs/dbraw/zinc/17/79/26/717177926.db2.gz DJKWUXVCQNIASK-SBHAEUEKSA-N 0 0 314.429 3.649 1 5 endogenous,in-man DHBFRN CN(C)c1ccc2c(c1)c1c3ccccc3sc1c(=O)n2C ZINC000103231121 185439797 /nfs/dbraw/zinc/43/97/97/185439797.db2.gz YKDOGJSMUJEXAO-UHFFFAOYSA-N 0 0 308.406 3.972 1 5 DHBFRN O=[N+]([O-])c1ccc(C2=NO[C@@H]3CCC[C@H]23)c(C(F)(F)F)c1 ZINC000095580135 185381283 /nfs/dbraw/zinc/38/12/83/185381283.db2.gz IDCAWNFWIIGMAC-GXSJLCMTSA-N 0 0 300.236 3.517 1 5 DHBFRN Cc1cccc2c1c(=O)c1c(O)c3c(cc1n2C)OC(C)(C)C=C3 ZINC000005579718 181260057 /nfs/dbraw/zinc/26/00/57/181260057.db2.gz SYFUQHSRSVYVOC-UHFFFAOYSA-N 0 0 321.376 3.890 1 5 DHBFRN