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-])c1ccc(CSC2=[NH+][C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)cc1 ZINC000032508690 556443502 /nfs/dbraw/zinc/44/35/02/556443502.db2.gz XRCIDIDUFSYNLX-ROUUACIJSA-N 1 2 451.957 3.519 40 5 JHBBLO O=[N+]([O-])c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)o1 ZINC000223200483 569903284 /nfs/dbraw/zinc/90/32/84/569903284.db2.gz ICNRTTXZFWCCAV-BJKOFHAPSA-N 1 2 493.589 3.945 40 5 JHBBLO O=[N+]([O-])c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)cc1 ZINC000223209073 569903507 /nfs/dbraw/zinc/90/35/07/569903507.db2.gz WRUKBWJZOCSZPR-BJKOFHAPSA-N 1 2 493.589 3.945 40 5 JHBBLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000261366152 570169443 /nfs/dbraw/zinc/16/94/43/570169443.db2.gz XQQMTPBDEUTZGV-JOCHJYFZSA-O 1 2 476.494 3.940 40 5 JHBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1F ZINC000408570622 570204562 /nfs/dbraw/zinc/20/45/62/570204562.db2.gz LQBDUTWAOLGDOV-DWSPACKXSA-N 1 2 477.492 3.982 40 5 JHBBLO COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1F ZINC000408570622 570204563 /nfs/dbraw/zinc/20/45/63/570204563.db2.gz LQBDUTWAOLGDOV-DWSPACKXSA-N 1 2 477.492 3.982 40 5 JHBBLO C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCCCn1cc[nH+]c1 ZINC000008791879 554685146 /nfs/dbraw/zinc/68/51/46/554685146.db2.gz QGJUMQHGJBZMCT-KRWDZBQOSA-N 1 2 465.513 3.762 40 5 biogenic JHBBLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000261362479 570167502 /nfs/dbraw/zinc/16/75/02/570167502.db2.gz DIJJOGTWFLONNN-IBGZPJMESA-O 1 2 458.907 3.724 40 5 JHBBLO CCOc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC ZINC000408565432 570203332 /nfs/dbraw/zinc/20/33/32/570203332.db2.gz BVURABJQLDBUKS-VQLNCOHESA-N 1 2 490.354 3.815 40 5 JHBBLO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000020342395 555777533 /nfs/dbraw/zinc/77/75/33/555777533.db2.gz VMZVIGVZKYOQRW-UHFFFAOYSA-N 1 2 466.519 3.814 40 5 JHBBLO O=[N+]([O-])c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)o1 ZINC000223200547 569903242 /nfs/dbraw/zinc/90/32/42/569903242.db2.gz ICNRTTXZFWCCAV-ZEQRLZLVSA-N 1 2 493.589 3.945 40 5 JHBBLO COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)c1 ZINC000408672424 570008248 /nfs/dbraw/zinc/00/82/48/570008248.db2.gz WOABYDCPHOLGDC-UHFFFAOYSA-N 1 2 463.490 3.788 40 5 JHBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1F ZINC000408570629 570204568 /nfs/dbraw/zinc/20/45/68/570204568.db2.gz LQBDUTWAOLGDOV-KMBZULAFSA-N 1 2 477.492 3.982 40 5 JHBBLO COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1F ZINC000408570629 570204569 /nfs/dbraw/zinc/20/45/69/570204569.db2.gz LQBDUTWAOLGDOV-KMBZULAFSA-N 1 2 477.492 3.982 40 5 JHBBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]21 ZINC000036089848 525581013 /nfs/dbraw/zinc/58/10/13/525581013.db2.gz IAXLBQNFSIAZQD-UDFVPUEDSA-N 1 2 484.512 3.907 40 5 JHBBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]21 ZINC000036089848 525581016 /nfs/dbraw/zinc/58/10/16/525581016.db2.gz IAXLBQNFSIAZQD-UDFVPUEDSA-N 1 2 484.512 3.907 40 5 JHBBLO C[N@@H+]1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12 ZINC000035828135 569712770 /nfs/dbraw/zinc/71/27/70/569712770.db2.gz PFPUIGUNWPTKRQ-YPAAYVHUSA-N 1 2 471.469 3.699 40 5 JHBBLO C[N@H+]1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12 ZINC000035828135 569712771 /nfs/dbraw/zinc/71/27/71/569712771.db2.gz PFPUIGUNWPTKRQ-YPAAYVHUSA-N 1 2 471.469 3.699 40 5 JHBBLO O=[N+]([O-])c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)c1 ZINC000223208819 569903498 /nfs/dbraw/zinc/90/34/98/569903498.db2.gz MBUFFCNIFHUOSN-BJKOFHAPSA-N 1 2 493.589 3.945 40 5 JHBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1 ZINC000408565130 570203045 /nfs/dbraw/zinc/20/30/45/570203045.db2.gz HUMDUXPVECUGLB-MRUCXIIBSA-N 1 2 459.502 3.842 40 5 JHBBLO COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1 ZINC000408565130 570203046 /nfs/dbraw/zinc/20/30/46/570203046.db2.gz HUMDUXPVECUGLB-MRUCXIIBSA-N 1 2 459.502 3.842 40 5 JHBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1F ZINC000408570631 570204519 /nfs/dbraw/zinc/20/45/19/570204519.db2.gz LQBDUTWAOLGDOV-LXISHSFJSA-N 1 2 477.492 3.982 40 5 JHBBLO COc1cc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1F ZINC000408570631 570204520 /nfs/dbraw/zinc/20/45/20/570204520.db2.gz LQBDUTWAOLGDOV-LXISHSFJSA-N 1 2 477.492 3.982 40 5 JHBBLO O=[N+]([O-])c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)c1 ZINC000223166072 569901721 /nfs/dbraw/zinc/90/17/21/569901721.db2.gz CSSKIIWUHIDBDS-XZOQPEGZSA-N 1 2 479.562 3.555 40 5 JHBBLO O=[N+]([O-])c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)o1 ZINC000223200370 569903228 /nfs/dbraw/zinc/90/32/28/569903228.db2.gz ICNRTTXZFWCCAV-DNQXCXABSA-N 1 2 493.589 3.945 40 5 JHBBLO O=[N+]([O-])c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)c1 ZINC000223208705 569903501 /nfs/dbraw/zinc/90/35/01/569903501.db2.gz MBUFFCNIFHUOSN-DNQXCXABSA-N 1 2 493.589 3.945 40 5 JHBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCC ZINC000408566827 570203905 /nfs/dbraw/zinc/20/39/05/570203905.db2.gz PCZUPJAPJTWOGY-QJVOSDODSA-N 1 2 490.354 3.815 40 5 JHBBLO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]21 ZINC000035165763 569677055 /nfs/dbraw/zinc/67/70/55/569677055.db2.gz IAXLBQNFSIAZQD-ANNHOSHMSA-N 1 2 484.512 3.907 40 5 JHBBLO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]21 ZINC000035165763 569677056 /nfs/dbraw/zinc/67/70/56/569677056.db2.gz IAXLBQNFSIAZQD-ANNHOSHMSA-N 1 2 484.512 3.907 40 5 JHBBLO O=[N+]([O-])c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)c1 ZINC000223166125 569901748 /nfs/dbraw/zinc/90/17/48/569901748.db2.gz CSSKIIWUHIDBDS-GOTSBHOMSA-N 1 2 479.562 3.555 40 5 JHBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000408565026 570203064 /nfs/dbraw/zinc/20/30/64/570203064.db2.gz AZYVKFOWRQOKGI-LPVCTFIXSA-N 1 2 474.473 3.742 40 5 JHBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000408565026 570203065 /nfs/dbraw/zinc/20/30/65/570203065.db2.gz AZYVKFOWRQOKGI-LPVCTFIXSA-N 1 2 474.473 3.742 40 5 JHBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1 ZINC000408565125 570203084 /nfs/dbraw/zinc/20/30/84/570203084.db2.gz HUMDUXPVECUGLB-HJYBCJJRSA-N 1 2 459.502 3.842 40 5 JHBBLO COc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1 ZINC000408565125 570203086 /nfs/dbraw/zinc/20/30/86/570203086.db2.gz HUMDUXPVECUGLB-HJYBCJJRSA-N 1 2 459.502 3.842 40 5 JHBBLO COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(C)cc1 ZINC000012643155 195072368 /nfs/dbraw/zinc/07/23/68/195072368.db2.gz XPFXXAGXDYEDHY-UHFFFAOYSA-N 1 2 450.480 3.772 40 5 JHBBLO O=C(c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000022564699 526684339 /nfs/dbraw/zinc/68/43/39/526684339.db2.gz PSFAFQONAIQIFM-UHFFFAOYSA-N 1 2 457.893 3.590 40 5 JHBBLO CC(=O)c1ccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000015676040 555936063 /nfs/dbraw/zinc/93/60/63/555936063.db2.gz VNPAFKZQVNJLHR-FQEVSTJZSA-N 1 2 473.449 3.902 40 5 biogenic,in-vitro JHBBLO CC(=O)c1ccc(NC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000015676040 555936065 /nfs/dbraw/zinc/93/60/65/555936065.db2.gz VNPAFKZQVNJLHR-FQEVSTJZSA-N 1 2 473.449 3.902 40 5 biogenic,in-vitro JHBBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]21 ZINC000017112521 556217634 /nfs/dbraw/zinc/21/76/34/556217634.db2.gz IAXLBQNFSIAZQD-TTZMFTMZSA-N 1 2 484.512 3.907 40 5 JHBBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]21 ZINC000017112521 556217637 /nfs/dbraw/zinc/21/76/37/556217637.db2.gz IAXLBQNFSIAZQD-TTZMFTMZSA-N 1 2 484.512 3.907 40 5 JHBBLO O=[N+]([O-])c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)cc1 ZINC000223209133 569903554 /nfs/dbraw/zinc/90/35/54/569903554.db2.gz WRUKBWJZOCSZPR-ZEQRLZLVSA-N 1 2 493.589 3.945 40 5 JHBBLO COc1cc2nc3ccc(NC(=S)N4CCN(c5cccc[nH+]5)CC4)cc3nc2cc1OC ZINC000409001828 570096499 /nfs/dbraw/zinc/09/64/99/570096499.db2.gz WWYZJUSNYCLXGG-UHFFFAOYSA-N 1 2 460.563 3.714 40 5 JHBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc(F)c1 ZINC000408565327 570203224 /nfs/dbraw/zinc/20/32/24/570203224.db2.gz BQXGGPXWSRZNMZ-KMBZULAFSA-N 1 2 477.492 3.982 40 5 JHBBLO COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc(F)c1 ZINC000408565327 570203226 /nfs/dbraw/zinc/20/32/26/570203226.db2.gz BQXGGPXWSRZNMZ-KMBZULAFSA-N 1 2 477.492 3.982 40 5 JHBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(F)cc1 ZINC000408570880 570204616 /nfs/dbraw/zinc/20/46/16/570204616.db2.gz MDWMTCFKKCWBII-JMTGYTTLSA-N 1 2 477.492 3.982 40 5 JHBBLO COc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408570880 570204617 /nfs/dbraw/zinc/20/46/17/570204617.db2.gz MDWMTCFKKCWBII-JMTGYTTLSA-N 1 2 477.492 3.982 40 5 JHBBLO O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000016401467 527606806 /nfs/dbraw/zinc/60/68/06/527606806.db2.gz HLIVKBUGAIMYNV-XBXARRHUSA-N 1 2 460.943 3.607 40 5 JHBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(F)cc1 ZINC000408570879 570204629 /nfs/dbraw/zinc/20/46/29/570204629.db2.gz MDWMTCFKKCWBII-DWSPACKXSA-N 1 2 477.492 3.982 40 5 JHBBLO COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(F)cc1 ZINC000408570879 570204630 /nfs/dbraw/zinc/20/46/30/570204630.db2.gz MDWMTCFKKCWBII-DWSPACKXSA-N 1 2 477.492 3.982 40 5 JHBBLO COc1ccc(OC)c([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000009328643 555099241 /nfs/dbraw/zinc/09/92/41/555099241.db2.gz ZKGVBAGUWKRXME-TUSQITKMSA-N 1 2 469.538 3.919 40 5 JHBBLO COc1ccc(OC)c([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000009328643 555099243 /nfs/dbraw/zinc/09/92/43/555099243.db2.gz ZKGVBAGUWKRXME-TUSQITKMSA-N 1 2 469.538 3.919 40 5 JHBBLO O=[N+]([O-])c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)cc1 ZINC000223166217 569901743 /nfs/dbraw/zinc/90/17/43/569901743.db2.gz ALVSLCAYGWZIOG-DHIUTWEWSA-N 1 2 479.562 3.555 40 5 JHBBLO O=[N+]([O-])c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)cc1 ZINC000223166278 569901768 /nfs/dbraw/zinc/90/17/68/569901768.db2.gz ALVSLCAYGWZIOG-PKTZIBPZSA-N 1 2 479.562 3.555 40 5 JHBBLO O=[N+]([O-])c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)cc1 ZINC000223166402 569901795 /nfs/dbraw/zinc/90/17/95/569901795.db2.gz ALVSLCAYGWZIOG-GOTSBHOMSA-N 1 2 479.562 3.555 40 5 JHBBLO CCOc1ccc(NC(=O)CSc2nnc(CCc3[nH]c4ccccc4[nH+]3)n2C)c([N+](=O)[O-])c1 ZINC000006196206 554518558 /nfs/dbraw/zinc/51/85/58/554518558.db2.gz SENDPSPTSCVOSO-UHFFFAOYSA-N 1 2 481.538 3.514 40 5 JHBBLO O=[N+]([O-])c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 ZINC000015674259 555933241 /nfs/dbraw/zinc/93/32/41/555933241.db2.gz ZZMKSELNBXDQBX-WBVHZDCISA-N 1 2 450.373 3.851 40 5 biogenic,in-vitro JHBBLO O=[N+]([O-])c1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 ZINC000015674259 555933243 /nfs/dbraw/zinc/93/32/43/555933243.db2.gz ZZMKSELNBXDQBX-WBVHZDCISA-N 1 2 450.373 3.851 40 5 biogenic,in-vitro JHBBLO O=[N+]([O-])c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)c1 ZINC000223208874 569903478 /nfs/dbraw/zinc/90/34/78/569903478.db2.gz MBUFFCNIFHUOSN-ZEQRLZLVSA-N 1 2 493.589 3.945 40 5 JHBBLO O=[N+]([O-])c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)cc1 ZINC000223209022 569903517 /nfs/dbraw/zinc/90/35/17/569903517.db2.gz WRUKBWJZOCSZPR-RPWUZVMVSA-N 1 2 493.589 3.945 40 5 JHBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc(F)c1 ZINC000408565325 570203188 /nfs/dbraw/zinc/20/31/88/570203188.db2.gz BQXGGPXWSRZNMZ-JMTGYTTLSA-N 1 2 477.492 3.982 40 5 JHBBLO COc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1cccc(F)c1 ZINC000408565325 570203190 /nfs/dbraw/zinc/20/31/90/570203190.db2.gz BQXGGPXWSRZNMZ-JMTGYTTLSA-N 1 2 477.492 3.982 40 5 JHBBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C ZINC000015971802 556096963 /nfs/dbraw/zinc/09/69/63/556096963.db2.gz AFPXBVCNGJEGMX-SEIBCYHCSA-N 1 2 457.486 3.979 40 5 JHBBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C ZINC000015971802 556096964 /nfs/dbraw/zinc/09/69/64/556096964.db2.gz AFPXBVCNGJEGMX-SEIBCYHCSA-N 1 2 457.486 3.979 40 5 JHBBLO Cn1cnnc1Sc1ccc([C@@H](Nc2cccc[nH+]2)n2nnc3ccccc32)cc1[N+](=O)[O-] ZINC000059488706 569605614 /nfs/dbraw/zinc/60/56/14/569605614.db2.gz HCYHACJUGHIUFU-FQEVSTJZSA-N 1 2 459.495 3.673 40 5 JHBBLO COc1ccc(OC)c([C@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000009216331 194602209 /nfs/dbraw/zinc/60/22/09/194602209.db2.gz ZKGVBAGUWKRXME-ZODMCCGTSA-N 1 2 469.538 3.919 40 5 JHBBLO COc1ccc(OC)c([C@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000009216331 194602212 /nfs/dbraw/zinc/60/22/12/194602212.db2.gz ZKGVBAGUWKRXME-ZODMCCGTSA-N 1 2 469.538 3.919 40 5 JHBBLO O=[N+]([O-])c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)o1 ZINC000223157548 569901413 /nfs/dbraw/zinc/90/14/13/569901413.db2.gz BMQZPGMLOIKYMN-PKTZIBPZSA-N 1 2 479.562 3.555 40 5 JHBBLO O=[N+]([O-])c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)o1 ZINC000223157608 569901453 /nfs/dbraw/zinc/90/14/53/569901453.db2.gz BMQZPGMLOIKYMN-XZOQPEGZSA-N 1 2 479.562 3.555 40 5 JHBBLO O=[N+]([O-])c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)o1 ZINC000223200431 569903268 /nfs/dbraw/zinc/90/32/68/569903268.db2.gz ICNRTTXZFWCCAV-RPWUZVMVSA-N 1 2 493.589 3.945 40 5 JHBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1F ZINC000408570625 570204551 /nfs/dbraw/zinc/20/45/51/570204551.db2.gz LQBDUTWAOLGDOV-JMTGYTTLSA-N 1 2 477.492 3.982 40 5 JHBBLO COc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1F ZINC000408570625 570204552 /nfs/dbraw/zinc/20/45/52/570204552.db2.gz LQBDUTWAOLGDOV-JMTGYTTLSA-N 1 2 477.492 3.982 40 5 JHBBLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000261364619 570168518 /nfs/dbraw/zinc/16/85/18/570168518.db2.gz MODYOYQHPJEKFS-QFIPXVFZSA-O 1 2 496.525 3.579 40 5 JHBBLO CCOc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC ZINC000408565429 570203393 /nfs/dbraw/zinc/20/33/93/570203393.db2.gz BVURABJQLDBUKS-GZCZHKAFSA-N 1 2 490.354 3.815 40 5 JHBBLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000261362480 570167603 /nfs/dbraw/zinc/16/76/03/570167603.db2.gz DIJJOGTWFLONNN-LJQANCHMSA-O 1 2 458.907 3.724 40 5 JHBBLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000261366153 570169424 /nfs/dbraw/zinc/16/94/24/570169424.db2.gz XQQMTPBDEUTZGV-QFIPXVFZSA-O 1 2 476.494 3.940 40 5 JHBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000408565030 570203081 /nfs/dbraw/zinc/20/30/81/570203081.db2.gz AZYVKFOWRQOKGI-UWSFRGMNSA-N 1 2 474.473 3.742 40 5 JHBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000408565030 570203083 /nfs/dbraw/zinc/20/30/83/570203083.db2.gz AZYVKFOWRQOKGI-UWSFRGMNSA-N 1 2 474.473 3.742 40 5 JHBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCC ZINC000408566824 570203832 /nfs/dbraw/zinc/20/38/32/570203832.db2.gz PCZUPJAPJTWOGY-BPAHWYKVSA-N 1 2 490.354 3.815 40 5 JHBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1 ZINC000408565132 570203077 /nfs/dbraw/zinc/20/30/77/570203077.db2.gz HUMDUXPVECUGLB-XWXRBBKJSA-N 1 2 459.502 3.842 40 5 JHBBLO COc1cc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1 ZINC000408565132 570203079 /nfs/dbraw/zinc/20/30/79/570203079.db2.gz HUMDUXPVECUGLB-XWXRBBKJSA-N 1 2 459.502 3.842 40 5 JHBBLO CCOc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC ZINC000408565430 570203351 /nfs/dbraw/zinc/20/33/51/570203351.db2.gz BVURABJQLDBUKS-HVKYQEHZSA-N 1 2 490.354 3.815 40 5 JHBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000036498578 569776395 /nfs/dbraw/zinc/77/63/95/569776395.db2.gz CZOFAXAGACQLKX-ZNSCEPEASA-N 1 2 494.507 3.609 40 5 JHBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000036498578 569776397 /nfs/dbraw/zinc/77/63/97/569776397.db2.gz CZOFAXAGACQLKX-ZNSCEPEASA-N 1 2 494.507 3.609 40 5 JHBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000408565028 570203066 /nfs/dbraw/zinc/20/30/66/570203066.db2.gz AZYVKFOWRQOKGI-POIRLRRGSA-N 1 2 474.473 3.742 40 5 JHBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000408565028 570203067 /nfs/dbraw/zinc/20/30/67/570203067.db2.gz AZYVKFOWRQOKGI-POIRLRRGSA-N 1 2 474.473 3.742 40 5 JHBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc(F)c1 ZINC000408565328 570203145 /nfs/dbraw/zinc/20/31/45/570203145.db2.gz BQXGGPXWSRZNMZ-LXISHSFJSA-N 1 2 477.492 3.982 40 5 JHBBLO COc1cc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1cccc(F)c1 ZINC000408565328 570203146 /nfs/dbraw/zinc/20/31/46/570203146.db2.gz BQXGGPXWSRZNMZ-LXISHSFJSA-N 1 2 477.492 3.982 40 5 JHBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc(F)c1 ZINC000408565323 570203241 /nfs/dbraw/zinc/20/32/41/570203241.db2.gz BQXGGPXWSRZNMZ-DWSPACKXSA-N 1 2 477.492 3.982 40 5 JHBBLO COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc(F)c1 ZINC000408565323 570203243 /nfs/dbraw/zinc/20/32/43/570203243.db2.gz BQXGGPXWSRZNMZ-DWSPACKXSA-N 1 2 477.492 3.982 40 5 JHBBLO O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@H+]3Cc3cccc(OC(F)(F)F)c3)n2)c1 ZINC000015674885 555933224 /nfs/dbraw/zinc/93/32/24/555933224.db2.gz NXJDNYIEGHUXBK-WBVHZDCISA-N 1 2 450.373 3.851 40 5 biogenic,in-vitro JHBBLO O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@@H+]3Cc3cccc(OC(F)(F)F)c3)n2)c1 ZINC000015674885 555933226 /nfs/dbraw/zinc/93/32/26/555933226.db2.gz NXJDNYIEGHUXBK-WBVHZDCISA-N 1 2 450.373 3.851 40 5 biogenic,in-vitro JHBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000408565025 570203037 /nfs/dbraw/zinc/20/30/37/570203037.db2.gz AZYVKFOWRQOKGI-JSAFGSNCSA-N 1 2 474.473 3.742 40 5 JHBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000408565025 570203038 /nfs/dbraw/zinc/20/30/38/570203038.db2.gz AZYVKFOWRQOKGI-JSAFGSNCSA-N 1 2 474.473 3.742 40 5 JHBBLO O=[N+]([O-])c1cccc(CS(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000044848467 527388012 /nfs/dbraw/zinc/38/80/12/527388012.db2.gz KXCIPHPRDSJINT-UHFFFAOYSA-N 1 2 451.548 3.832 40 5 JHBBLO C[C@@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCCCn1cc[nH+]c1 ZINC000008791881 554685185 /nfs/dbraw/zinc/68/51/85/554685185.db2.gz QGJUMQHGJBZMCT-QGZVFWFLSA-N 1 2 465.513 3.762 40 5 biogenic JHBBLO O=[N+]([O-])c1ccc(CSC2=[NH+][C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)cc1 ZINC000032508691 556443495 /nfs/dbraw/zinc/44/34/95/556443495.db2.gz XRCIDIDUFSYNLX-QZTJIDSGSA-N 1 2 451.957 3.519 40 5 JHBBLO O=[N+]([O-])c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)o1 ZINC000223157661 569901470 /nfs/dbraw/zinc/90/14/70/569901470.db2.gz BMQZPGMLOIKYMN-GOTSBHOMSA-N 1 2 479.562 3.555 40 5 JHBBLO O=C(C[N@@H+]1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1 ZINC000009209584 554978865 /nfs/dbraw/zinc/97/88/65/554978865.db2.gz CBFSPFZKZDRLMV-YGOYIFOWSA-N 1 2 453.495 3.630 40 5 JHBBLO O=C(C[N@H+]1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1 ZINC000009209584 554978867 /nfs/dbraw/zinc/97/88/67/554978867.db2.gz CBFSPFZKZDRLMV-YGOYIFOWSA-N 1 2 453.495 3.630 40 5 JHBBLO COc1ccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000015676032 555936026 /nfs/dbraw/zinc/93/60/26/555936026.db2.gz JRKOVWZWIUCTOT-IBGZPJMESA-N 1 2 461.438 3.708 40 5 biogenic,in-vitro JHBBLO COc1ccc(NC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000015676032 555936028 /nfs/dbraw/zinc/93/60/28/555936028.db2.gz JRKOVWZWIUCTOT-IBGZPJMESA-N 1 2 461.438 3.708 40 5 biogenic,in-vitro JHBBLO Cn1cnnc1Sc1ccc([C@H](Nc2cccc[nH+]2)n2nnc3ccccc32)cc1[N+](=O)[O-] ZINC000059488707 569605547 /nfs/dbraw/zinc/60/55/47/569605547.db2.gz HCYHACJUGHIUFU-HXUWFJFHSA-N 1 2 459.495 3.673 40 5 JHBBLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000261364618 570168620 /nfs/dbraw/zinc/16/86/20/570168620.db2.gz MODYOYQHPJEKFS-JOCHJYFZSA-O 1 2 496.525 3.579 40 5 JHBBLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000261364807 570168686 /nfs/dbraw/zinc/16/86/86/570168686.db2.gz NWAVXXIXNWQYJE-QFIPXVFZSA-O 1 2 476.494 3.940 40 5 JHBBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]21 ZINC000036089846 525581456 /nfs/dbraw/zinc/58/14/56/525581456.db2.gz IAXLBQNFSIAZQD-INADMSBESA-N 1 2 484.512 3.907 40 5 JHBBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]21 ZINC000036089846 525581465 /nfs/dbraw/zinc/58/14/65/525581465.db2.gz IAXLBQNFSIAZQD-INADMSBESA-N 1 2 484.512 3.907 40 5 JHBBLO O=[N+]([O-])c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)cc1 ZINC000223166343 569901758 /nfs/dbraw/zinc/90/17/58/569901758.db2.gz ALVSLCAYGWZIOG-XZOQPEGZSA-N 1 2 479.562 3.555 40 5 JHBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCC ZINC000408566826 570203843 /nfs/dbraw/zinc/20/38/43/570203843.db2.gz PCZUPJAPJTWOGY-JYRDAUFZSA-N 1 2 490.354 3.815 40 5 JHBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCC ZINC000408566825 570203877 /nfs/dbraw/zinc/20/38/77/570203877.db2.gz PCZUPJAPJTWOGY-ITVLPCRDSA-N 1 2 490.354 3.815 40 5 JHBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(F)cc1 ZINC000408570881 570204620 /nfs/dbraw/zinc/20/46/20/570204620.db2.gz MDWMTCFKKCWBII-KMBZULAFSA-N 1 2 477.492 3.982 40 5 JHBBLO COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(F)cc1 ZINC000408570881 570204621 /nfs/dbraw/zinc/20/46/21/570204621.db2.gz MDWMTCFKKCWBII-KMBZULAFSA-N 1 2 477.492 3.982 40 5 JHBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000036498580 569776373 /nfs/dbraw/zinc/77/63/73/569776373.db2.gz CZOFAXAGACQLKX-FJJKMLSJSA-N 1 2 494.507 3.609 40 5 JHBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000036498580 569776374 /nfs/dbraw/zinc/77/63/74/569776374.db2.gz CZOFAXAGACQLKX-FJJKMLSJSA-N 1 2 494.507 3.609 40 5 JHBBLO O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1Cc2[nH]c[nH+]c2CN1Cc1ccc([N+](=O)[O-])cc1 ZINC000015676367 555937332 /nfs/dbraw/zinc/93/73/32/555937332.db2.gz HADGPARURTVOAZ-FQEVSTJZSA-N 1 2 459.428 3.580 40 5 biogenic,in-vitro JHBBLO O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1Cc2[nH+]c[nH]c2CN1Cc1ccc([N+](=O)[O-])cc1 ZINC000015676367 555937333 /nfs/dbraw/zinc/93/73/33/555937333.db2.gz HADGPARURTVOAZ-FQEVSTJZSA-N 1 2 459.428 3.580 40 5 biogenic,in-vitro JHBBLO O=[N+]([O-])c1ccc(CSC2=[NH+][C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)cc1 ZINC000032508689 556443560 /nfs/dbraw/zinc/44/35/60/556443560.db2.gz XRCIDIDUFSYNLX-ZWKOTPCHSA-N 1 2 451.957 3.519 40 5 JHBBLO O=[N+]([O-])c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)o1 ZINC000223157488 569901481 /nfs/dbraw/zinc/90/14/81/569901481.db2.gz BMQZPGMLOIKYMN-DHIUTWEWSA-N 1 2 479.562 3.555 40 5 JHBBLO O=[N+]([O-])c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)c1 ZINC000223165951 569901707 /nfs/dbraw/zinc/90/17/07/569901707.db2.gz CSSKIIWUHIDBDS-DHIUTWEWSA-N 1 2 479.562 3.555 40 5 JHBBLO O=[N+]([O-])c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)cc1 ZINC000223208960 569903504 /nfs/dbraw/zinc/90/35/04/569903504.db2.gz WRUKBWJZOCSZPR-DNQXCXABSA-N 1 2 493.589 3.945 40 5 JHBBLO O=[N+]([O-])c1ccc(CSC2=[NH+][C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)cc1 ZINC000032508692 556443572 /nfs/dbraw/zinc/44/35/72/556443572.db2.gz XRCIDIDUFSYNLX-MSOLQXFVSA-N 1 2 451.957 3.519 40 5 JHBBLO O=[N+]([O-])c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)c1 ZINC000223208762 569903515 /nfs/dbraw/zinc/90/35/15/569903515.db2.gz MBUFFCNIFHUOSN-RPWUZVMVSA-N 1 2 493.589 3.945 40 5 JHBBLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000261364806 570168803 /nfs/dbraw/zinc/16/88/03/570168803.db2.gz NWAVXXIXNWQYJE-JOCHJYFZSA-O 1 2 476.494 3.940 40 5 JHBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1 ZINC000408565128 570203026 /nfs/dbraw/zinc/20/30/26/570203026.db2.gz HUMDUXPVECUGLB-KOYHWAKJSA-N 1 2 459.502 3.842 40 5 JHBBLO COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1 ZINC000408565128 570203027 /nfs/dbraw/zinc/20/30/27/570203027.db2.gz HUMDUXPVECUGLB-KOYHWAKJSA-N 1 2 459.502 3.842 40 5 JHBBLO C[N@H+](CCCN1C(=O)c2ccccc2C1=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001748124 194133853 /nfs/dbraw/zinc/13/38/53/194133853.db2.gz XWBNVIBNSJMCTA-UHFFFAOYSA-N 1 2 494.529 3.518 40 5 JHBBLO C[N@@H+](CCCN1C(=O)c2ccccc2C1=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001748124 194133856 /nfs/dbraw/zinc/13/38/56/194133856.db2.gz XWBNVIBNSJMCTA-UHFFFAOYSA-N 1 2 494.529 3.518 40 5 JHBBLO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000020353401 555781224 /nfs/dbraw/zinc/78/12/24/555781224.db2.gz APVURGHGNXKNGR-UHFFFAOYSA-N 1 2 483.594 3.544 40 5 JHBBLO O=[N+]([O-])c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)c1 ZINC000223166012 569901712 /nfs/dbraw/zinc/90/17/12/569901712.db2.gz CSSKIIWUHIDBDS-PKTZIBPZSA-N 1 2 479.562 3.555 40 5 JHBBLO CCOc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC ZINC000408565431 570203342 /nfs/dbraw/zinc/20/33/42/570203342.db2.gz BVURABJQLDBUKS-HWMNWNJLSA-N 1 2 490.354 3.815 40 5 JHBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(F)cc1 ZINC000408570882 570204624 /nfs/dbraw/zinc/20/46/24/570204624.db2.gz MDWMTCFKKCWBII-LXISHSFJSA-N 1 2 477.492 3.982 40 5 JHBBLO COc1cc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408570882 570204625 /nfs/dbraw/zinc/20/46/25/570204625.db2.gz MDWMTCFKKCWBII-LXISHSFJSA-N 1 2 477.492 3.982 40 5 JHBBLO