smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1ccc(C[NH2+]CCCCN2C[C@@H](C)O[C@@H](C)C2)cc1[N+](=O)[O-] ZINC000236649244 940114662 /nfs/dbraw/zinc/11/46/62/940114662.db2.gz LMZWYDJCQKMNGB-CALCHBBNSA-N 1 3 363.502 3.697 20 5 FHBDHO CCOCCCN1CC[C@H]([NH2+][C@@H](C)c2cccc([N+](=O)[O-])c2C)[C@@H](C)C1 ZINC000248012188 937173707 /nfs/dbraw/zinc/17/37/07/937173707.db2.gz LIVYFSNAYIQICZ-IEZWGBDMSA-N 1 3 363.502 3.691 20 5 FHBDHO Cc1c(CN[C@H](C)c2cccc(OCC[NH+](C)C)c2)cccc1[N+](=O)[O-] ZINC000478482032 935634967 /nfs/dbraw/zinc/63/49/67/935634967.db2.gz QYMGAPAEALMAQB-MRXNPFEDSA-N 1 3 357.454 3.694 20 5 FHBDHO CN1CC[C@]2(CC[N@H+](Cc3ccc(-c4ccc([N+](=O)[O-])cc4)s3)C2)C1 ZINC000430116359 942928466 /nfs/dbraw/zinc/92/84/66/942928466.db2.gz HIXUJUXKOIYELJ-IBGZPJMESA-N 1 3 357.479 3.851 20 5 FHBDHO CN1CC[C@]2(CC[N@@H+](Cc3ccc(-c4ccc([N+](=O)[O-])cc4)s3)C2)C1 ZINC000430116359 942928469 /nfs/dbraw/zinc/92/84/69/942928469.db2.gz HIXUJUXKOIYELJ-IBGZPJMESA-N 1 3 357.479 3.851 20 5 FHBDHO CCc1ccc([C@H](N[C@@H]2CC[C@@H]3C[NH2+]C[C@H]3C2)c2ccc([N+](=O)[O-])cc2)o1 ZINC000423537013 943550335 /nfs/dbraw/zinc/55/03/35/943550335.db2.gz BQKTVTFZUZRJEA-BZLDKRAPSA-N 1 3 369.465 3.817 20 5 FHBDHO CCC[NH+]1CCC(N[C@H](CC)CSc2ccccc2[N+](=O)[O-])CC1 ZINC000504900200 943877259 /nfs/dbraw/zinc/87/72/59/943877259.db2.gz SZKPHPJHPYTVAO-OAHLLOKOSA-N 1 3 351.516 3.930 20 5 FHBDHO Cc1ccc([N+](=O)[O-])cc1[C@@H](C)NCc1cccc(OCC[NH+](C)C)c1 ZINC000162564652 944092988 /nfs/dbraw/zinc/09/29/88/944092988.db2.gz USYMDLNIAMRSMG-MRXNPFEDSA-N 1 3 357.454 3.694 20 5 FHBDHO Cc1c(C[N@@H+]2C[C@@H]3CCN(Cc4ccccc4)C[C@@H]3C2)cccc1[N+](=O)[O-] ZINC000380853489 934939221 /nfs/dbraw/zinc/93/92/21/934939221.db2.gz CXMVGKZTZZCPDC-LEWJYISDSA-N 1 3 365.477 3.857 20 5 FHBDHO Cc1c(C[N@H+]2C[C@@H]3CCN(Cc4ccccc4)C[C@@H]3C2)cccc1[N+](=O)[O-] ZINC000380853489 934939224 /nfs/dbraw/zinc/93/92/24/934939224.db2.gz CXMVGKZTZZCPDC-LEWJYISDSA-N 1 3 365.477 3.857 20 5 FHBDHO CN1CCC[C@@H](C[NH2+]Cc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)C1 ZINC000108428710 945206221 /nfs/dbraw/zinc/20/62/21/945206221.db2.gz IBDCOFDZXWUZGN-INIZCTEOSA-N 1 3 373.428 3.958 20 5 FHBDHO C[C@@H](Cc1ccccc1[N+](=O)[O-])[NH2+]C[C@@H]1CNCC[C@@H]1c1ccc(F)cc1 ZINC000423472156 943525793 /nfs/dbraw/zinc/52/57/93/943525793.db2.gz MTASBILLNMUIHH-ZAAXVRCTSA-N 1 3 371.456 3.648 20 5 FHBDHO NC1(C[NH2+][C@@H](Cc2ccccc2[N+](=O)[O-])C2CC2)C2CC3CC(C2)CC1C3 ZINC000423531002 943538573 /nfs/dbraw/zinc/53/85/73/943538573.db2.gz SCWSSEXJSZIZJH-HKIBHVNGSA-N 1 3 369.509 3.659 20 5 FHBDHO [NH3+]C1(CN[C@@H](Cc2ccccc2[N+](=O)[O-])C2CC2)C2CC3CC(C2)CC1C3 ZINC000423531002 943538576 /nfs/dbraw/zinc/53/85/76/943538576.db2.gz SCWSSEXJSZIZJH-HKIBHVNGSA-N 1 3 369.509 3.659 20 5 FHBDHO C[C@@H]1C[C@@H](CCNCc2ccccc2[N+](=O)[O-])C[N@@H+]1Cc1ccccc1 ZINC000513488479 941959832 /nfs/dbraw/zinc/95/98/32/941959832.db2.gz VTZATUYMNGZQGU-IEBWSBKVSA-N 1 3 353.466 3.985 20 5 FHBDHO C[C@@H]1C[C@@H](CCNCc2ccccc2[N+](=O)[O-])C[N@H+]1Cc1ccccc1 ZINC000513488479 941959834 /nfs/dbraw/zinc/95/98/34/941959834.db2.gz VTZATUYMNGZQGU-IEBWSBKVSA-N 1 3 353.466 3.985 20 5 FHBDHO CN(Cc1ccc(Cl)cc1[N+](=O)[O-])CC1CCN(c2cc[nH+]cc2)CC1 ZINC000501026888 942269005 /nfs/dbraw/zinc/26/90/05/942269005.db2.gz SWFDJKACXHGWNG-UHFFFAOYSA-N 1 3 374.872 3.992 20 5 FHBDHO C[C@H](Cc1ccccc1[N+](=O)[O-])[NH2+]C[C@@H]1CNCC[C@@H]1c1ccc(F)cc1 ZINC000423472155 943525731 /nfs/dbraw/zinc/52/57/31/943525731.db2.gz MTASBILLNMUIHH-MOXGXCLJSA-N 1 3 371.456 3.648 20 5 FHBDHO CC[C@@H](CSc1ccccc1[N+](=O)[O-])NC[C@@H](C)C[NH+]1CCCC1 ZINC000504906514 943903944 /nfs/dbraw/zinc/90/39/44/943903944.db2.gz ZDYFERGWAJHWKB-CVEARBPZSA-N 1 3 351.516 3.787 20 5 FHBDHO CCc1ccc([C@H](NC[C@H]2CCC[C@@H]([NH3+])C2)c2ccc([N+](=O)[O-])cc2)o1 ZINC000423473797 943525612 /nfs/dbraw/zinc/52/56/12/943525612.db2.gz OESMUJMSHVSFKC-YYFZDKIDSA-N 1 3 357.454 3.947 20 5 FHBDHO CCc1ccc([C@H](NC[C@@H]2CCC[C@@H]([NH3+])C2)c2ccc([N+](=O)[O-])cc2)o1 ZINC000423473794 943525722 /nfs/dbraw/zinc/52/57/22/943525722.db2.gz OESMUJMSHVSFKC-AKCHCHLHSA-N 1 3 357.454 3.947 20 5 FHBDHO CCC[NH+]1CCC(N[C@@H](CC)CSc2ccccc2[N+](=O)[O-])CC1 ZINC000504900199 943877371 /nfs/dbraw/zinc/87/73/71/943877371.db2.gz SZKPHPJHPYTVAO-HNNXBMFYSA-N 1 3 351.516 3.930 20 5 FHBDHO CC[C@@H](CSc1ccccc1[N+](=O)[O-])NC1CC[NH+](CC2CC2)CC1 ZINC000504911712 943907228 /nfs/dbraw/zinc/90/72/28/943907228.db2.gz KHEQCCDEELDJNT-INIZCTEOSA-N 1 3 363.527 3.930 20 5 FHBDHO Cc1ccc([N+](=O)[O-])cc1[C@H](C)NCc1ccc(OCC[NH+](C)C)cc1 ZINC000162508288 943919666 /nfs/dbraw/zinc/91/96/66/943919666.db2.gz HBXIAPUOUDRVFY-INIZCTEOSA-N 1 3 357.454 3.694 20 5 FHBDHO COc1ccc(-c2ccc(CN3CCC(C[NH+](C)C)CC3)o2)c([N+](=O)[O-])c1 ZINC000506930517 944768998 /nfs/dbraw/zinc/76/89/98/944768998.db2.gz VYUJQQHZPAXMEL-UHFFFAOYSA-N 1 3 373.453 3.637 20 5 FHBDHO C[C@H]1C[C@@H](CCNCc2ccccc2[N+](=O)[O-])C[N@@H+]1Cc1ccccc1 ZINC000513488481 941959772 /nfs/dbraw/zinc/95/97/72/941959772.db2.gz VTZATUYMNGZQGU-PKOBYXMFSA-N 1 3 353.466 3.985 20 5 FHBDHO C[C@H]1C[C@@H](CCNCc2ccccc2[N+](=O)[O-])C[N@H+]1Cc1ccccc1 ZINC000513488481 941959775 /nfs/dbraw/zinc/95/97/75/941959775.db2.gz VTZATUYMNGZQGU-PKOBYXMFSA-N 1 3 353.466 3.985 20 5 FHBDHO C[C@@H]1C[C@H](CCNCc2ccccc2[N+](=O)[O-])C[N@@H+]1Cc1ccccc1 ZINC000513488480 941959985 /nfs/dbraw/zinc/95/99/85/941959985.db2.gz VTZATUYMNGZQGU-MJGOQNOKSA-N 1 3 353.466 3.985 20 5 FHBDHO C[C@@H]1C[C@H](CCNCc2ccccc2[N+](=O)[O-])C[N@H+]1Cc1ccccc1 ZINC000513488480 941959989 /nfs/dbraw/zinc/95/99/89/941959989.db2.gz VTZATUYMNGZQGU-MJGOQNOKSA-N 1 3 353.466 3.985 20 5 FHBDHO O=[N+]([O-])c1cc(Cl)ccc1CCN[C@@H]1CCC[C@@H]1[C@H]1CCCC[NH2+]1 ZINC000423042169 943375097 /nfs/dbraw/zinc/37/50/97/943375097.db2.gz KJNRVPKBHVWEAM-BRWVUGGUSA-N 1 3 351.878 3.691 20 5 FHBDHO COc1ccc([C@@H]2CCNC[C@@H]2[NH2+][C@@H](C)c2cccc([N+](=O)[O-])c2C)cc1 ZINC000423324696 943479860 /nfs/dbraw/zinc/47/98/60/943479860.db2.gz IEXGCJONKAISPI-YSSFQJQWSA-N 1 3 369.465 3.708 20 5 FHBDHO COc1ccc([C@@H]2CCNC[C@H]2[NH2+][C@H](C)c2cccc([N+](=O)[O-])c2C)cc1 ZINC000423324692 943479997 /nfs/dbraw/zinc/47/99/97/943479997.db2.gz IEXGCJONKAISPI-UIAACRFSSA-N 1 3 369.465 3.708 20 5 FHBDHO CCOc1ccc([N+](=O)[O-])cc1CNCCCC[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000509597665 944763155 /nfs/dbraw/zinc/76/31/55/944763155.db2.gz CASSIMQSSQCSDJ-CALCHBBNSA-N 1 3 363.502 3.841 20 5 FHBDHO CCOc1ccc([N+](=O)[O-])cc1CNCCCC[N@@H+]1C[C@H](C)C[C@H](C)C1 ZINC000509597665 944763158 /nfs/dbraw/zinc/76/31/58/944763158.db2.gz CASSIMQSSQCSDJ-CALCHBBNSA-N 1 3 363.502 3.841 20 5 FHBDHO O=[N+]([O-])c1cccc(-c2nc(CNCC3CC[NH+](C4CC4)CC3)cs2)c1 ZINC000278539995 938515842 /nfs/dbraw/zinc/51/58/42/938515842.db2.gz XECOUMZQHITNFO-UHFFFAOYSA-N 1 3 372.494 3.682 20 5 FHBDHO Cc1ccc([N+](=O)[O-])cc1[C@H](C)NCc1cccc(OCC[NH+](C)C)c1 ZINC000162564778 944093232 /nfs/dbraw/zinc/09/32/32/944093232.db2.gz USYMDLNIAMRSMG-INIZCTEOSA-N 1 3 357.454 3.694 20 5 FHBDHO C[C@@H]([NH2+]C[C@@H]1CCN(CCc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1 ZINC000165333689 929509289 /nfs/dbraw/zinc/50/92/89/929509289.db2.gz KCLXVJUSCIGDQE-MJGOQNOKSA-N 1 3 353.466 3.810 20 5 FHBDHO CCC[N@@H+]1CC[C@@H](CN[C@@H](CC)CSc2ccccc2[N+](=O)[O-])C1 ZINC000504929539 943926454 /nfs/dbraw/zinc/92/64/54/943926454.db2.gz JNUJFYLEYLNTHE-HOTGVXAUSA-N 1 3 351.516 3.787 20 5 FHBDHO CCC[N@H+]1CC[C@@H](CN[C@@H](CC)CSc2ccccc2[N+](=O)[O-])C1 ZINC000504929539 943926460 /nfs/dbraw/zinc/92/64/60/943926460.db2.gz JNUJFYLEYLNTHE-HOTGVXAUSA-N 1 3 351.516 3.787 20 5 FHBDHO CCCN1CC[C@@H](C[NH2+][C@@H](CC)CSc2ccccc2[N+](=O)[O-])C1 ZINC000504929539 943926462 /nfs/dbraw/zinc/92/64/62/943926462.db2.gz JNUJFYLEYLNTHE-HOTGVXAUSA-N 1 3 351.516 3.787 20 5 FHBDHO C[C@H]([NH2+]C[C@@H]1CCN(CCc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1 ZINC000165333561 929509579 /nfs/dbraw/zinc/50/95/79/929509579.db2.gz KCLXVJUSCIGDQE-HKUYNNGSSA-N 1 3 353.466 3.810 20 5 FHBDHO CC(C)c1ccc(C[NH2+]CCCCN2C[C@@H](C)O[C@H](C)C2)cc1[N+](=O)[O-] ZINC000236649148 940114846 /nfs/dbraw/zinc/11/48/46/940114846.db2.gz LMZWYDJCQKMNGB-IAGOWNOFSA-N 1 3 363.502 3.697 20 5 FHBDHO O=[N+]([O-])c1cc(Cl)ccc1CCN[C@@H]1CCC[C@H]1[C@H]1CCCC[NH2+]1 ZINC000423042170 943375141 /nfs/dbraw/zinc/37/51/41/943375141.db2.gz KJNRVPKBHVWEAM-GVDBMIGSSA-N 1 3 351.878 3.691 20 5 FHBDHO COc1ccc([C@@H]2CCNC[C@H]2[NH2+][C@@H](C)c2cccc([N+](=O)[O-])c2C)cc1 ZINC000423324683 943480053 /nfs/dbraw/zinc/48/00/53/943480053.db2.gz IEXGCJONKAISPI-RYGJVYDSSA-N 1 3 369.465 3.708 20 5 FHBDHO O=[N+]([O-])c1cccc([C@H](N[C@@H]2C[C@H]2C2CC[NH2+]CC2)c2ccccc2)c1 ZINC000423449829 943514008 /nfs/dbraw/zinc/51/40/08/943514008.db2.gz WRKRPADEZCIWPP-PWRODBHTSA-N 1 3 351.450 3.662 20 5 FHBDHO CCOc1ccc([N+](=O)[O-])cc1CNCCCC[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000509597666 944762967 /nfs/dbraw/zinc/76/29/67/944762967.db2.gz CASSIMQSSQCSDJ-IAGOWNOFSA-N 1 3 363.502 3.841 20 5 FHBDHO COc1ccc(C[NH2+]C[C@@]2(C)CCN(Cc3ccccc3)C2)cc1[N+](=O)[O-] ZINC000312655972 944192245 /nfs/dbraw/zinc/19/22/45/944192245.db2.gz LOPRSFIYXUDLQU-OAQYLSRUSA-N 1 3 369.465 3.605 20 5 FHBDHO CCOCCCN1CC[C@H]([NH2+][C@H](C)c2cccc([N+](=O)[O-])c2C)[C@H](C)C1 ZINC000248012192 937174247 /nfs/dbraw/zinc/17/42/47/937174247.db2.gz LIVYFSNAYIQICZ-SUMDDJOVSA-N 1 3 363.502 3.691 20 5 FHBDHO C[N@@H+](Cc1ccccc1)CC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000060377440 931207776 /nfs/dbraw/zinc/20/77/76/931207776.db2.gz SSGVROPVWGEHEE-UHFFFAOYSA-N 1 3 353.466 3.939 20 5 FHBDHO C[N@H+](Cc1ccccc1)CC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000060377440 931207783 /nfs/dbraw/zinc/20/77/83/931207783.db2.gz SSGVROPVWGEHEE-UHFFFAOYSA-N 1 3 353.466 3.939 20 5 FHBDHO C[C@H](NCc1ccc(OCCC[NH+](C)C)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000165196024 929199018 /nfs/dbraw/zinc/19/90/18/929199018.db2.gz PQWXEEQXXWMTBV-INIZCTEOSA-N 1 3 357.454 3.776 20 5 FHBDHO Cc1c(CN[C@H](C)c2ccc(OCC[NH+](C)C)cc2)cccc1[N+](=O)[O-] ZINC000477729312 933254790 /nfs/dbraw/zinc/25/47/90/933254790.db2.gz XYNYGWSFFNXGAL-MRXNPFEDSA-N 1 3 357.454 3.694 20 5 FHBDHO Cc1ccc([N+](=O)[O-])cc1[C@H](C)N1CCC(OCC[NH+]2CCCC2)CC1 ZINC000182819497 941972072 /nfs/dbraw/zinc/97/20/72/941972072.db2.gz SYOLWHYYRSODTG-KRWDZBQOSA-N 1 3 361.486 3.541 20 5 FHBDHO COCC[N@H+](C)CCCC1CCN([C@H](C)c2ccccc2[N+](=O)[O-])CC1 ZINC000501786568 942672612 /nfs/dbraw/zinc/67/26/12/942672612.db2.gz SIFKIESDBYNVCL-QGZVFWFLSA-N 1 3 363.502 3.726 20 5 FHBDHO COCC[N@@H+](C)CCCC1CCN([C@H](C)c2ccccc2[N+](=O)[O-])CC1 ZINC000501786568 942672616 /nfs/dbraw/zinc/67/26/16/942672616.db2.gz SIFKIESDBYNVCL-QGZVFWFLSA-N 1 3 363.502 3.726 20 5 FHBDHO COc1ccc([C@@H]2CCNC[C@@H]2[NH2+][C@H](C)c2cccc([N+](=O)[O-])c2C)cc1 ZINC000423324694 943480106 /nfs/dbraw/zinc/48/01/06/943480106.db2.gz IEXGCJONKAISPI-XPGWFJOJSA-N 1 3 369.465 3.708 20 5 FHBDHO C[C@@H](CCc1ccccc1[N+](=O)[O-])[NH2+]CC1(N)C2CC3CC(C2)CC1C3 ZINC000423526038 943547485 /nfs/dbraw/zinc/54/74/85/943547485.db2.gz KYIXDBHEFUTKKP-CZGNGVECSA-N 1 3 357.498 3.659 20 5 FHBDHO Cc1c(C[N@H+]2C[C@H]3CN(Cc4ccccc4)CC[C@@H]3C2)cccc1[N+](=O)[O-] ZINC000380853493 934939125 /nfs/dbraw/zinc/93/91/25/934939125.db2.gz CXMVGKZTZZCPDC-NHCUHLMSSA-N 1 3 365.477 3.857 20 5 FHBDHO Cc1c(C[N@@H+]2C[C@H]3CN(Cc4ccccc4)CC[C@@H]3C2)cccc1[N+](=O)[O-] ZINC000380853493 934939128 /nfs/dbraw/zinc/93/91/28/934939128.db2.gz CXMVGKZTZZCPDC-NHCUHLMSSA-N 1 3 365.477 3.857 20 5 FHBDHO Cc1c(C[N@@H+]2C[C@@H]3CCN(Cc4ccccc4)C[C@H]3C2)cccc1[N+](=O)[O-] ZINC000380853495 934939306 /nfs/dbraw/zinc/93/93/06/934939306.db2.gz CXMVGKZTZZCPDC-SFTDATJTSA-N 1 3 365.477 3.857 20 5 FHBDHO Cc1c(C[N@H+]2C[C@@H]3CCN(Cc4ccccc4)C[C@H]3C2)cccc1[N+](=O)[O-] ZINC000380853495 934939310 /nfs/dbraw/zinc/93/93/10/934939310.db2.gz CXMVGKZTZZCPDC-SFTDATJTSA-N 1 3 365.477 3.857 20 5 FHBDHO C[NH+](C)C1CCC(NCc2csc(-c3cccc([N+](=O)[O-])c3)n2)CC1 ZINC000421373489 942524605 /nfs/dbraw/zinc/52/46/05/942524605.db2.gz NUIFLSGWYJAEOU-UHFFFAOYSA-N 1 3 360.483 3.681 20 5 FHBDHO COc1ccc([C@@H](C[NH3+])CN(Cc2ccc([N+](=O)[O-])cc2)C(C)C)cc1 ZINC000420319942 942621062 /nfs/dbraw/zinc/62/10/62/942621062.db2.gz PQDDEQBEODPFBH-SFHVURJKSA-N 1 3 357.454 3.556 20 5 FHBDHO O=[N+]([O-])c1cccc([C@@H](N[C@@H]2C[C@H]2C2CC[NH2+]CC2)c2ccccc2)c1 ZINC000423449828 943514293 /nfs/dbraw/zinc/51/42/93/943514293.db2.gz WRKRPADEZCIWPP-HBMCJLEFSA-N 1 3 351.450 3.662 20 5 FHBDHO C[C@@H](NCc1ccc(OCCC[NH+](C)C)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000165196147 929200519 /nfs/dbraw/zinc/20/05/19/929200519.db2.gz PQWXEEQXXWMTBV-MRXNPFEDSA-N 1 3 357.454 3.776 20 5 FHBDHO C[C@@H](N[C@@H](C)c1ccc(OCC[NH+](C)C)cc1)c1cccc([N+](=O)[O-])c1 ZINC000178684337 936205562 /nfs/dbraw/zinc/20/55/62/936205562.db2.gz OCYXEXDMPREMHH-JKSUJKDBSA-N 1 3 357.454 3.947 20 5 FHBDHO C[C@H]1CC2(CN1Cc1csc(-c3cccc([N+](=O)[O-])c3)n1)CC[NH2+]CC2 ZINC000424387983 943896217 /nfs/dbraw/zinc/89/62/17/943896217.db2.gz YTLZNFMYFZSAPA-AWEZNQCLSA-N 1 3 372.494 3.682 20 5 FHBDHO [NH3+]C[C@H]1CC[C@H](CNCc2csc(-c3cccc([N+](=O)[O-])c3)n2)CC1 ZINC000415018432 941543256 /nfs/dbraw/zinc/54/32/56/941543256.db2.gz BWBCZKXIOOFOQH-HDJSIYSDSA-N 1 3 360.483 3.573 20 5 FHBDHO O=[N+]([O-])c1cc(Cl)ccc1CCN[C@@H]1CCC[C@H]1[C@@H]1CCCC[NH2+]1 ZINC000423042172 943375162 /nfs/dbraw/zinc/37/51/62/943375162.db2.gz KJNRVPKBHVWEAM-YESZJQIVSA-N 1 3 351.878 3.691 20 5 FHBDHO O=[N+]([O-])c1cc(Cl)ccc1CCN[C@@H]1CCC[C@@H]1[C@@H]1CCCC[NH2+]1 ZINC000423042171 943375240 /nfs/dbraw/zinc/37/52/40/943375240.db2.gz KJNRVPKBHVWEAM-IXDOHACOSA-N 1 3 351.878 3.691 20 5 FHBDHO CCC[N@@H+]1CC[C@@H](CN[C@H](CC)CSc2ccccc2[N+](=O)[O-])C1 ZINC000504929543 943926537 /nfs/dbraw/zinc/92/65/37/943926537.db2.gz JNUJFYLEYLNTHE-JKSUJKDBSA-N 1 3 351.516 3.787 20 5 FHBDHO CCC[N@H+]1CC[C@@H](CN[C@H](CC)CSc2ccccc2[N+](=O)[O-])C1 ZINC000504929543 943926542 /nfs/dbraw/zinc/92/65/42/943926542.db2.gz JNUJFYLEYLNTHE-JKSUJKDBSA-N 1 3 351.516 3.787 20 5 FHBDHO CCCN1CC[C@@H](C[NH2+][C@H](CC)CSc2ccccc2[N+](=O)[O-])C1 ZINC000504929543 943926546 /nfs/dbraw/zinc/92/65/46/943926546.db2.gz JNUJFYLEYLNTHE-JKSUJKDBSA-N 1 3 351.516 3.787 20 5 FHBDHO O=[N+]([O-])c1ccc2[nH]cc(CC[NH2+]C3CCN(C4CCCC4)CC3)c2c1 ZINC000584678552 568190015 /nfs/dbraw/zinc/19/00/15/568190015.db2.gz WZICXWRFYOYFAR-UHFFFAOYSA-N 1 3 356.470 3.615 20 5 FHBDHO O=[N+]([O-])c1ccc2[nH]cc(CCNC3CC[NH+](C4CCCC4)CC3)c2c1 ZINC000584678552 568190016 /nfs/dbraw/zinc/19/00/16/568190016.db2.gz WZICXWRFYOYFAR-UHFFFAOYSA-N 1 3 356.470 3.615 20 5 FHBDHO Cc1c(C[N@@H+]2C[C@H]3CCN(Cc4ccccc4)C[C@H]3C2)cccc1[N+](=O)[O-] ZINC000380853494 934939011 /nfs/dbraw/zinc/93/90/11/934939011.db2.gz CXMVGKZTZZCPDC-RTWAWAEBSA-N 1 3 365.477 3.857 20 5 FHBDHO Cc1c(C[N@H+]2C[C@H]3CCN(Cc4ccccc4)C[C@H]3C2)cccc1[N+](=O)[O-] ZINC000380853494 934939012 /nfs/dbraw/zinc/93/90/12/934939012.db2.gz CXMVGKZTZZCPDC-RTWAWAEBSA-N 1 3 365.477 3.857 20 5 FHBDHO CCC[C@H]([NH2+]CCCCN1C[C@@H](C)O[C@@H](C)C1)c1cccc([N+](=O)[O-])c1 ZINC000539072714 935012022 /nfs/dbraw/zinc/01/20/22/935012022.db2.gz QUHOMEWSHPIQPT-QKLQHJQFSA-N 1 3 363.502 3.915 20 5 FHBDHO C[C@H](N[C@@H](C)c1cccc([N+](=O)[O-])c1)c1ccc(OCC[NH+](C)C)cc1 ZINC000178684316 936205545 /nfs/dbraw/zinc/20/55/45/936205545.db2.gz OCYXEXDMPREMHH-HOTGVXAUSA-N 1 3 357.454 3.947 20 5 FHBDHO Cc1ccc([N+](=O)[O-])cc1[C@@H](C)N1CCC(OCC[NH+]2CCCC2)CC1 ZINC000182819479 941972076 /nfs/dbraw/zinc/97/20/76/941972076.db2.gz SYOLWHYYRSODTG-QGZVFWFLSA-N 1 3 361.486 3.541 20 5 FHBDHO COc1ccc([C@H](C[NH3+])CN(Cc2ccc([N+](=O)[O-])cc2)C(C)C)cc1 ZINC000420319941 942620702 /nfs/dbraw/zinc/62/07/02/942620702.db2.gz PQDDEQBEODPFBH-GOSISDBHSA-N 1 3 357.454 3.556 20 5 FHBDHO CC[C@H](CSc1ccccc1[N+](=O)[O-])N[C@H]1CCC[C@H]([NH+](C)C)C1 ZINC000504905245 943903070 /nfs/dbraw/zinc/90/30/70/943903070.db2.gz FTVZSUAEXPJTGY-PMPSAXMXSA-N 1 3 351.516 3.928 20 5 FHBDHO CC[C@H](CSc1ccccc1[N+](=O)[O-])[NH2+][C@H]1CCC[C@H](N(C)C)C1 ZINC000504905245 943903073 /nfs/dbraw/zinc/90/30/73/943903073.db2.gz FTVZSUAEXPJTGY-PMPSAXMXSA-N 1 3 351.516 3.928 20 5 FHBDHO CCC[N@@H+]1CC[C@H](CN[C@@H](CC)CSc2ccccc2[N+](=O)[O-])C1 ZINC000504929537 943926347 /nfs/dbraw/zinc/92/63/47/943926347.db2.gz JNUJFYLEYLNTHE-CVEARBPZSA-N 1 3 351.516 3.787 20 5 FHBDHO CCC[N@H+]1CC[C@H](CN[C@@H](CC)CSc2ccccc2[N+](=O)[O-])C1 ZINC000504929537 943926353 /nfs/dbraw/zinc/92/63/53/943926353.db2.gz JNUJFYLEYLNTHE-CVEARBPZSA-N 1 3 351.516 3.787 20 5 FHBDHO CCCN1CC[C@H](C[NH2+][C@@H](CC)CSc2ccccc2[N+](=O)[O-])C1 ZINC000504929537 943926356 /nfs/dbraw/zinc/92/63/56/943926356.db2.gz JNUJFYLEYLNTHE-CVEARBPZSA-N 1 3 351.516 3.787 20 5 FHBDHO CCC[N@@H+]1CC[C@H](CN[C@H](CC)CSc2ccccc2[N+](=O)[O-])C1 ZINC000504929541 943926632 /nfs/dbraw/zinc/92/66/32/943926632.db2.gz JNUJFYLEYLNTHE-HZPDHXFCSA-N 1 3 351.516 3.787 20 5 FHBDHO CCC[N@H+]1CC[C@H](CN[C@H](CC)CSc2ccccc2[N+](=O)[O-])C1 ZINC000504929541 943926635 /nfs/dbraw/zinc/92/66/35/943926635.db2.gz JNUJFYLEYLNTHE-HZPDHXFCSA-N 1 3 351.516 3.787 20 5 FHBDHO CCCN1CC[C@H](C[NH2+][C@H](CC)CSc2ccccc2[N+](=O)[O-])C1 ZINC000504929541 943926638 /nfs/dbraw/zinc/92/66/38/943926638.db2.gz JNUJFYLEYLNTHE-HZPDHXFCSA-N 1 3 351.516 3.787 20 5 FHBDHO C[C@@H](N[C@@H](C)c1cccc([N+](=O)[O-])c1)c1ccc(OCC[NH+](C)C)cc1 ZINC000178684327 936205461 /nfs/dbraw/zinc/20/54/61/936205461.db2.gz OCYXEXDMPREMHH-CVEARBPZSA-N 1 3 357.454 3.947 20 5 FHBDHO CN(c1ccccc1)c1ccc(CN2CCC(C[NH3+])CC2)cc1[N+](=O)[O-] ZINC000414658779 941429252 /nfs/dbraw/zinc/42/92/52/941429252.db2.gz ROPAXRUOGABHMW-UHFFFAOYSA-N 1 3 354.454 3.533 20 5 FHBDHO CCc1ccc([C@H](NC[C@H]2CCC[C@H]([NH3+])C2)c2ccc([N+](=O)[O-])cc2)o1 ZINC000423473795 943525803 /nfs/dbraw/zinc/52/58/03/943525803.db2.gz OESMUJMSHVSFKC-DKICVRJWSA-N 1 3 357.454 3.947 20 5 FHBDHO NC1(C[NH2+][C@H](Cc2ccccc2[N+](=O)[O-])C2CC2)C2CC3CC(C2)CC1C3 ZINC000423531003 943538511 /nfs/dbraw/zinc/53/85/11/943538511.db2.gz SCWSSEXJSZIZJH-YVJMUSJUSA-N 1 3 369.509 3.659 20 5 FHBDHO [NH3+]C1(CN[C@H](Cc2ccccc2[N+](=O)[O-])C2CC2)C2CC3CC(C2)CC1C3 ZINC000423531003 943538513 /nfs/dbraw/zinc/53/85/13/943538513.db2.gz SCWSSEXJSZIZJH-YVJMUSJUSA-N 1 3 369.509 3.659 20 5 FHBDHO CCc1ccc([C@H](N[C@@H]2CC[C@@H]3C[NH2+]C[C@@H]3C2)c2ccc([N+](=O)[O-])cc2)o1 ZINC000423537014 943550411 /nfs/dbraw/zinc/55/04/11/943550411.db2.gz BQKTVTFZUZRJEA-KYFSNAEOSA-N 1 3 369.465 3.817 20 5 FHBDHO CC[C@H](CSc1ccccc1[N+](=O)[O-])N[C@@H]1CCC[C@@H]([NH+](C)C)C1 ZINC000504905242 943903061 /nfs/dbraw/zinc/90/30/61/943903061.db2.gz FTVZSUAEXPJTGY-BZUAXINKSA-N 1 3 351.516 3.928 20 5 FHBDHO CC[C@H](CSc1ccccc1[N+](=O)[O-])[NH2+][C@@H]1CCC[C@@H](N(C)C)C1 ZINC000504905242 943903064 /nfs/dbraw/zinc/90/30/64/943903064.db2.gz FTVZSUAEXPJTGY-BZUAXINKSA-N 1 3 351.516 3.928 20 5 FHBDHO CC[C@H](CSc1ccccc1[N+](=O)[O-])NC[C@H](C)C[NH+]1CCCC1 ZINC000504906517 943904095 /nfs/dbraw/zinc/90/40/95/943904095.db2.gz ZDYFERGWAJHWKB-JKSUJKDBSA-N 1 3 351.516 3.787 20 5 FHBDHO COc1ccc(C[NH2+]C[C@]2(C)CCN(Cc3ccccc3)C2)cc1[N+](=O)[O-] ZINC000312655969 944192465 /nfs/dbraw/zinc/19/24/65/944192465.db2.gz LOPRSFIYXUDLQU-NRFANRHFSA-N 1 3 369.465 3.605 20 5 FHBDHO CN1[C@@H]2CC[C@H]1CC([N@H+](C)Cc1ccc(-c3ccc([N+](=O)[O-])cc3)o1)C2 ZINC000582208732 940654345 /nfs/dbraw/zinc/65/43/45/940654345.db2.gz KEKWDELPCNRQDF-JWTNVVGKSA-N 1 3 355.438 3.912 20 5 FHBDHO CN1[C@@H]2CC[C@H]1CC([N@@H+](C)Cc1ccc(-c3ccc([N+](=O)[O-])cc3)o1)C2 ZINC000582208732 940654350 /nfs/dbraw/zinc/65/43/50/940654350.db2.gz KEKWDELPCNRQDF-JWTNVVGKSA-N 1 3 355.438 3.912 20 5 FHBDHO CCc1ccc([C@H](N[C@@H]2CC[C@H]3C[NH2+]C[C@H]3C2)c2ccc([N+](=O)[O-])cc2)o1 ZINC000423537012 943550639 /nfs/dbraw/zinc/55/06/39/943550639.db2.gz BQKTVTFZUZRJEA-BIZBXSGISA-N 1 3 369.465 3.817 20 5 FHBDHO O=[N+]([O-])c1ccc(OCCN2CCC(C[NH+]3CCCCCC3)CC2)cc1 ZINC000065534339 934958854 /nfs/dbraw/zinc/95/88/54/934958854.db2.gz BKAIQNVCKQGAFZ-UHFFFAOYSA-N 1 3 361.486 3.562 20 5 FHBDHO CCN(CCc1ccc([N+](=O)[O-])cc1)C[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000610372101 930178193 /nfs/dbraw/zinc/17/81/93/930178193.db2.gz KARWVPYHUIGFEH-OAQYLSRUSA-N 1 3 367.493 3.981 20 5 FHBDHO CCN(CCc1ccc([N+](=O)[O-])cc1)C[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000610372101 930178200 /nfs/dbraw/zinc/17/82/00/930178200.db2.gz KARWVPYHUIGFEH-OAQYLSRUSA-N 1 3 367.493 3.981 20 5 FHBDHO CC[C@H](CSc1ccccc1[N+](=O)[O-])N[C@H]1CCC[C@@H]([NH+](C)C)C1 ZINC000504905244 943903226 /nfs/dbraw/zinc/90/32/26/943903226.db2.gz FTVZSUAEXPJTGY-OWCLPIDISA-N 1 3 351.516 3.928 20 5 FHBDHO CC[C@H](CSc1ccccc1[N+](=O)[O-])[NH2+][C@H]1CCC[C@@H](N(C)C)C1 ZINC000504905244 943903230 /nfs/dbraw/zinc/90/32/30/943903230.db2.gz FTVZSUAEXPJTGY-OWCLPIDISA-N 1 3 351.516 3.928 20 5 FHBDHO C[C@H]([NH2+]C[C@H]1CCN(CCc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1 ZINC000165333803 929509701 /nfs/dbraw/zinc/50/97/01/929509701.db2.gz KCLXVJUSCIGDQE-PKOBYXMFSA-N 1 3 353.466 3.810 20 5 FHBDHO C[NH+](C)CC1CCC(NCc2csc(-c3cccc([N+](=O)[O-])c3)n2)CC1 ZINC000119989721 935409473 /nfs/dbraw/zinc/40/94/73/935409473.db2.gz VVJUDDJBROCHJV-UHFFFAOYSA-N 1 3 374.510 3.928 20 5 FHBDHO CC(C)c1ccc(C[NH2+]CCCCN2C[C@H](C)O[C@@H](C)C2)cc1[N+](=O)[O-] ZINC000236649183 940114780 /nfs/dbraw/zinc/11/47/80/940114780.db2.gz LMZWYDJCQKMNGB-IRXDYDNUSA-N 1 3 363.502 3.697 20 5 FHBDHO C[C@H]1C[C@H](CCNCc2ccccc2[N+](=O)[O-])C[N@@H+]1Cc1ccccc1 ZINC000513488478 941959725 /nfs/dbraw/zinc/95/97/25/941959725.db2.gz VTZATUYMNGZQGU-HKUYNNGSSA-N 1 3 353.466 3.985 20 5 FHBDHO C[C@H]1C[C@H](CCNCc2ccccc2[N+](=O)[O-])C[N@H+]1Cc1ccccc1 ZINC000513488478 941959730 /nfs/dbraw/zinc/95/97/30/941959730.db2.gz VTZATUYMNGZQGU-HKUYNNGSSA-N 1 3 353.466 3.985 20 5 FHBDHO CN1CC[C@@]2(CC[N@H+](Cc3ccc(-c4ccc([N+](=O)[O-])cc4)s3)C2)C1 ZINC000430116361 942928538 /nfs/dbraw/zinc/92/85/38/942928538.db2.gz HIXUJUXKOIYELJ-LJQANCHMSA-N 1 3 357.479 3.851 20 5 FHBDHO CN1CC[C@@]2(CC[N@@H+](Cc3ccc(-c4ccc([N+](=O)[O-])cc4)s3)C2)C1 ZINC000430116361 942928542 /nfs/dbraw/zinc/92/85/42/942928542.db2.gz HIXUJUXKOIYELJ-LJQANCHMSA-N 1 3 357.479 3.851 20 5 FHBDHO CCc1ccc([C@H](NC[C@@H]2CCC[C@H]([NH3+])C2)c2ccc([N+](=O)[O-])cc2)o1 ZINC000423473796 943525741 /nfs/dbraw/zinc/52/57/41/943525741.db2.gz OESMUJMSHVSFKC-PTSWNOGYSA-N 1 3 357.454 3.947 20 5 FHBDHO CC[C@@H](CSc1ccccc1[N+](=O)[O-])NC[C@H](C)C[NH+]1CCCC1 ZINC000504906515 943904207 /nfs/dbraw/zinc/90/42/07/943904207.db2.gz ZDYFERGWAJHWKB-HOTGVXAUSA-N 1 3 351.516 3.787 20 5 FHBDHO C[NH2+]CC1CCN(Cc2ccc(N(C)c3ccccc3)c([N+](=O)[O-])c2)CC1 ZINC000569605530 568409663 /nfs/dbraw/zinc/40/96/63/568409663.db2.gz LZAUGPSCZSWDNE-UHFFFAOYSA-N 1 3 368.481 3.794 20 5 FHBDHO CN1[C@@H]2CC[C@H]1CC([N@H+](C)Cc1ccc(-c3ccccc3[N+](=O)[O-])o1)C2 ZINC000581218305 931693464 /nfs/dbraw/zinc/69/34/64/931693464.db2.gz MVESXXGKWKSEAP-XYPWUTKMSA-N 1 3 355.438 3.912 20 5 FHBDHO CN1[C@@H]2CC[C@H]1CC([N@@H+](C)Cc1ccc(-c3ccccc3[N+](=O)[O-])o1)C2 ZINC000581218305 931693468 /nfs/dbraw/zinc/69/34/68/931693468.db2.gz MVESXXGKWKSEAP-XYPWUTKMSA-N 1 3 355.438 3.912 20 5 FHBDHO Cc1c(CN[C@@H](C)c2cccc(OCC[NH+](C)C)c2)cccc1[N+](=O)[O-] ZINC000478482027 935635189 /nfs/dbraw/zinc/63/51/89/935635189.db2.gz QYMGAPAEALMAQB-INIZCTEOSA-N 1 3 357.454 3.694 20 5 FHBDHO COCC[N@H+](C)CCCC1CCN([C@@H](C)c2ccccc2[N+](=O)[O-])CC1 ZINC000501786567 942672430 /nfs/dbraw/zinc/67/24/30/942672430.db2.gz SIFKIESDBYNVCL-KRWDZBQOSA-N 1 3 363.502 3.726 20 5 FHBDHO COCC[N@@H+](C)CCCC1CCN([C@@H](C)c2ccccc2[N+](=O)[O-])CC1 ZINC000501786567 942672434 /nfs/dbraw/zinc/67/24/34/942672434.db2.gz SIFKIESDBYNVCL-KRWDZBQOSA-N 1 3 363.502 3.726 20 5 FHBDHO Cc1ccc([N+](=O)[O-])cc1[C@@H](C)NCc1ccc(OCC[NH+](C)C)cc1 ZINC000162508143 943919728 /nfs/dbraw/zinc/91/97/28/943919728.db2.gz HBXIAPUOUDRVFY-MRXNPFEDSA-N 1 3 357.454 3.694 20 5 FHBDHO CCOc1ccc([N+](=O)[O-])cc1CNCCCC[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000509597667 944762695 /nfs/dbraw/zinc/76/26/95/944762695.db2.gz CASSIMQSSQCSDJ-IRXDYDNUSA-N 1 3 363.502 3.841 20 5 FHBDHO O=[N+]([O-])c1ccc(C[N@@H+]2C[C@@H]3CCN(Cc4ccccc4)C[C@H]3C2)cc1 ZINC000389114158 568213794 /nfs/dbraw/zinc/21/37/94/568213794.db2.gz LUJYJCLWKOYFSR-PMACEKPBSA-N 1 3 351.450 3.549 20 5 FHBDHO O=[N+]([O-])c1ccc(C[N@H+]2C[C@@H]3CCN(Cc4ccccc4)C[C@H]3C2)cc1 ZINC000389114158 568213795 /nfs/dbraw/zinc/21/37/95/568213795.db2.gz LUJYJCLWKOYFSR-PMACEKPBSA-N 1 3 351.450 3.549 20 5 FHBDHO C[C@H](CCc1ccccc1[N+](=O)[O-])[NH2+]CC1(N)C2CC3CC(C2)CC1C3 ZINC000423526041 943547380 /nfs/dbraw/zinc/54/73/80/943547380.db2.gz KYIXDBHEFUTKKP-WPIBWQAYSA-N 1 3 357.498 3.659 20 5 FHBDHO CCN(CCc1ccc([N+](=O)[O-])cc1)C[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000610372100 930178785 /nfs/dbraw/zinc/17/87/85/930178785.db2.gz KARWVPYHUIGFEH-NRFANRHFSA-N 1 3 367.493 3.981 20 5 FHBDHO CCN(CCc1ccc([N+](=O)[O-])cc1)C[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000610372100 930178795 /nfs/dbraw/zinc/17/87/95/930178795.db2.gz KARWVPYHUIGFEH-NRFANRHFSA-N 1 3 367.493 3.981 20 5 FHBDHO C[C@@H]([NH2+]C[C@H]1CCN(CCc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1 ZINC000165333935 929510048 /nfs/dbraw/zinc/51/00/48/929510048.db2.gz KCLXVJUSCIGDQE-IEBWSBKVSA-N 1 3 353.466 3.810 20 5 FHBDHO CC[C@H](CSc1ccccc1[N+](=O)[O-])NC1CC[NH+](CC2CC2)CC1 ZINC000504911713 943907126 /nfs/dbraw/zinc/90/71/26/943907126.db2.gz KHEQCCDEELDJNT-MRXNPFEDSA-N 1 3 363.527 3.930 20 5 FHBDHO C[C@@H](N[C@H](C)c1cccc([N+](=O)[O-])c1)c1ccc(OCC[NH+](C)C)cc1 ZINC000178684347 936205633 /nfs/dbraw/zinc/20/56/33/936205633.db2.gz OCYXEXDMPREMHH-HZPDHXFCSA-N 1 3 357.454 3.947 20 5 FHBDHO CN1CCC[C@H](C[NH2+]Cc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)C1 ZINC000108428707 945207513 /nfs/dbraw/zinc/20/75/13/945207513.db2.gz IBDCOFDZXWUZGN-MRXNPFEDSA-N 1 3 373.428 3.958 20 5 FHBDHO CC[C@H](CSc1ccccc1[N+](=O)[O-])N[C@@H]1CCC[C@H]([NH+](C)C)C1 ZINC000504905243 943903283 /nfs/dbraw/zinc/90/32/83/943903283.db2.gz FTVZSUAEXPJTGY-OAGGEKHMSA-N 1 3 351.516 3.928 20 5 FHBDHO CC[C@H](CSc1ccccc1[N+](=O)[O-])[NH2+][C@@H]1CCC[C@H](N(C)C)C1 ZINC000504905243 943903286 /nfs/dbraw/zinc/90/32/86/943903286.db2.gz FTVZSUAEXPJTGY-OAGGEKHMSA-N 1 3 351.516 3.928 20 5 FHBDHO CC[C@H](CSc1ccccc1[N+](=O)[O-])NC[C@@H](C)C[NH+]1CCCC1 ZINC000504906516 943904320 /nfs/dbraw/zinc/90/43/20/943904320.db2.gz ZDYFERGWAJHWKB-HZPDHXFCSA-N 1 3 351.516 3.787 20 5 FHBDHO C[C@@H]1CC2(CN1Cc1csc(-c3cccc([N+](=O)[O-])c3)n1)CC[NH2+]CC2 ZINC000424387984 943896272 /nfs/dbraw/zinc/89/62/72/943896272.db2.gz YTLZNFMYFZSAPA-CQSZACIVSA-N 1 3 372.494 3.682 20 5 FHBDHO CCOCCCN1CC[C@H]([NH2+][C@H](C)c2cccc([N+](=O)[O-])c2C)[C@@H](C)C1 ZINC000248012195 937174219 /nfs/dbraw/zinc/17/42/19/937174219.db2.gz LIVYFSNAYIQICZ-WDYCEAGBSA-N 1 3 363.502 3.691 20 5 FHBDHO C/C(=C/c1cccc([N+](=O)[O-])c1)CNCc1ccccc1OCC[NH+](C)C ZINC000468644485 942277319 /nfs/dbraw/zinc/27/73/19/942277319.db2.gz BQXLPMSCLVDKEM-LGMDPLHJSA-N 1 3 369.465 3.728 20 5 FHBDHO CCc1ccc([C@H](N[C@@H]2CC[C@H]3C[NH2+]C[C@@H]3C2)c2ccc([N+](=O)[O-])cc2)o1 ZINC000423537015 943550557 /nfs/dbraw/zinc/55/05/57/943550557.db2.gz BQKTVTFZUZRJEA-ZGPJWRFFSA-N 1 3 369.465 3.817 20 5 FHBDHO