smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(-c2nc(-c3ccccc3[N+](=O)[O-])n[nH]2)cc(OC)c1OC ZINC000034925936 204985844 /nfs/dbraw/zinc/98/58/44/204985844.db2.gz OKRMGOGZCHCVBQ-UHFFFAOYSA-N 0 1 356.338 3.073 40 5 FGBBMN O=c1[nH]c(-c2cccc([N+](=O)[O-])c2)nn1-c1ccc(Cl)cc1Cl ZINC000015444186 494354244 /nfs/dbraw/zinc/35/42/44/494354244.db2.gz KGUUPTVEHVPZSF-UHFFFAOYSA-N 0 1 351.149 3.443 40 5 FGBBMN CCCCN1C(=O)S/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O ZINC000409075250 570718950 /nfs/dbraw/zinc/71/89/50/570718950.db2.gz XZLFPHKGRBWVRO-WQLSENKSSA-N 0 1 352.368 3.145 40 5 FGBBMN O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2Br)cc1 ZINC000037385722 527367220 /nfs/dbraw/zinc/36/72/20/527367220.db2.gz YGNLEYXJSCCCCY-UHFFFAOYSA-N 0 1 357.185 3.158 40 5 FGBBMN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1C ZINC000004949873 206185428 /nfs/dbraw/zinc/18/54/28/206185428.db2.gz BDZDEKIQILKEOT-UHFFFAOYSA-N 0 1 365.367 3.229 40 5 FGBBMN CCCC1=C(C(=O)OCC)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nc(C)nc2N1 ZINC000014163376 494307015 /nfs/dbraw/zinc/30/70/15/494307015.db2.gz QSUDBRPEBVEGTR-MRXNPFEDSA-N 0 1 371.397 3.127 40 5 FGBBMN O=C1NC(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)N1 ZINC000409056452 570716876 /nfs/dbraw/zinc/71/68/76/570716876.db2.gz MHLJXLSJMMYRMD-XCVCLJGOSA-N 0 1 368.132 3.342 40 5 FGBBMN O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@H](N2CCc3ccccc3C2)C1 ZINC000408606635 499592697 /nfs/dbraw/zinc/59/26/97/499592697.db2.gz JJHCBWOJDFLSSZ-FQEVSTJZSA-N 0 1 365.433 3.258 40 5 FGBBMN CN1CCN(c2ccccc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000006544660 493966758 /nfs/dbraw/zinc/96/67/58/493966758.db2.gz WUUSEQGQCOSAQU-UHFFFAOYSA-N 0 1 374.828 3.252 40 5 FGBBMN COc1ccc(-c2n[nH]c(Sc3ccc(C=O)cc3[N+](=O)[O-])n2)cc1 ZINC000408608981 499593089 /nfs/dbraw/zinc/59/30/89/499593089.db2.gz YAGHGMADNXSYDD-UHFFFAOYSA-N 0 1 356.363 3.352 40 5 FGBBMN O=C(CSc1nc(-c2ccccc2O)n[nH]1)c1ccc([N+](=O)[O-])cc1 ZINC000005522544 207104114 /nfs/dbraw/zinc/10/41/14/207104114.db2.gz BFGVTENYAGBQCD-UHFFFAOYSA-N 0 1 356.363 3.061 40 5 FGBBMN CC(=O)Nc1ccc2nc(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000085397317 494121186 /nfs/dbraw/zinc/12/11/86/494121186.db2.gz YYOAPDFUXPTSMV-UHFFFAOYSA-N 0 1 373.350 3.489 40 5 FGBBMN CC(=O)[C@H](C(=O)c1ccccc1)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](C)[N+](=O)[O-] ZINC000222036615 497021218 /nfs/dbraw/zinc/02/12/18/497021218.db2.gz IZUINJRMNCKNSE-PJSAGSTRSA-N 0 1 370.361 3.432 40 5 FGBBMN CCCC1=C(C(=O)OCC)[C@H](c2ccc([N+](=O)[O-])cc2)n2nc(C)nc2N1 ZINC000014163380 494306964 /nfs/dbraw/zinc/30/69/64/494306964.db2.gz QSUDBRPEBVEGTR-INIZCTEOSA-N 0 1 371.397 3.127 40 5 FGBBMN O=C(c1ccccc1[N+](=O)[O-])N1CCC[C@@H](N2CCc3ccccc3C2)C1 ZINC000408607251 499592725 /nfs/dbraw/zinc/59/27/25/499592725.db2.gz KGSHSNYWHOVUDV-GOSISDBHSA-N 0 1 365.433 3.258 40 5 FGBBMN O=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(Cl)cc1Cl ZINC000015443902 494354262 /nfs/dbraw/zinc/35/42/62/494354262.db2.gz GDYNQDVAXQLYQY-UHFFFAOYSA-N 0 1 351.149 3.443 40 5 FGBBMN O=C1NC(=Cc2cc(O)ccc2[N+](=O)[O-])C(=O)N1c1ccc(Cl)cc1 ZINC000409173075 570735597 /nfs/dbraw/zinc/73/55/97/570735597.db2.gz IQDQONFPKZYMEB-MDWZMJQESA-N 0 1 359.725 3.051 40 5 FGBBMN COc1cc(C)c(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)c(C)c1 ZINC000029048500 493812585 /nfs/dbraw/zinc/81/25/85/493812585.db2.gz UFSSRJWXSNMTKX-UHFFFAOYSA-N 0 1 366.395 3.030 40 5 FGBBMN O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@@H](N2CCc3ccccc3C2)C1 ZINC000408606636 499592742 /nfs/dbraw/zinc/59/27/42/499592742.db2.gz JJHCBWOJDFLSSZ-HXUWFJFHSA-N 0 1 365.433 3.258 40 5 FGBBMN COc1ccc(NCCc2nnc(-c3cccc([N+](=O)[O-])c3)[nH]2)cc1OC ZINC000064873696 494156615 /nfs/dbraw/zinc/15/66/15/494156615.db2.gz XPISIJWAMKPPPR-UHFFFAOYSA-N 0 1 369.381 3.052 40 5 FGBBMN O=C1NC(=Cc2cc(O)ccc2[N+](=O)[O-])C(=O)N1c1cccc(Cl)c1 ZINC000409064898 499595790 /nfs/dbraw/zinc/59/57/90/499595790.db2.gz IUYVEEASJHXGCU-NTUHNPAUSA-N 0 1 359.725 3.051 40 5 FGBBMN COc1ccc(-c2nnc([C@@H](N)c3ccc(Cl)cc3)[nH]2)cc1[N+](=O)[O-] ZINC000095534043 494989556 /nfs/dbraw/zinc/98/95/56/494989556.db2.gz QAPRMNWNNJVQEI-AWEZNQCLSA-N 0 1 359.773 3.090 40 5 FGBBMN O=[N+]([O-])c1ccc(CNc2cc(C3CC3)nc(NC3CCCCC3)n2)cc1 ZINC000329053432 210133376 /nfs/dbraw/zinc/13/33/76/210133376.db2.gz VGUZFIVGTMNWIU-UHFFFAOYSA-N 0 1 367.453 3.463 40 5 FGBBMN O=[N+]([O-])c1ccccc1CNc1cc(C2CC2)nc(NC2CCCCC2)n1 ZINC000328974911 210127793 /nfs/dbraw/zinc/12/77/93/210127793.db2.gz FHYJZDVTQZCMKG-UHFFFAOYSA-N 0 1 367.453 3.463 40 5 FGBBMN CCc1n[nH]c(SCC(=O)c2cc([N+](=O)[O-])ccc2Br)n1 ZINC000007342117 494015675 /nfs/dbraw/zinc/01/56/75/494015675.db2.gz QWOOIAPSGSXRNI-UHFFFAOYSA-N 0 1 371.216 3.013 40 5 FGBBMN CCc1nc(SCC(=O)c2cc([N+](=O)[O-])ccc2Br)n[nH]1 ZINC000007342117 494015674 /nfs/dbraw/zinc/01/56/74/494015674.db2.gz QWOOIAPSGSXRNI-UHFFFAOYSA-N 0 1 371.216 3.013 40 5 FGBBMN COc1ccc(-c2nnc([C@H](N)c3ccc(Cl)cc3)[nH]2)cc1[N+](=O)[O-] ZINC000095534042 494989041 /nfs/dbraw/zinc/98/90/41/494989041.db2.gz QAPRMNWNNJVQEI-CQSZACIVSA-N 0 1 359.773 3.090 40 5 FGBBMN COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)c(C)c1C ZINC000224059015 497046291 /nfs/dbraw/zinc/04/62/91/497046291.db2.gz VBWOSIZERFKCKC-UHFFFAOYSA-N 0 1 366.395 3.030 40 5 FGBBMN O=C(CSc1nc(Cc2ccccc2)n[nH]1)c1ccc([N+](=O)[O-])cc1 ZINC000007342079 494015792 /nfs/dbraw/zinc/01/57/92/494015792.db2.gz DTVIYRJIIGPROG-UHFFFAOYSA-N 0 1 354.391 3.279 40 5 FGBBMN CC(=O)[C@@H](C(=O)c1ccccc1)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](C)[N+](=O)[O-] ZINC000101403494 222272910 /nfs/dbraw/zinc/27/29/10/222272910.db2.gz IZUINJRMNCKNSE-NXOUGTEYSA-N 0 1 370.361 3.432 40 5 FGBBMN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C)c(OC)cc1C ZINC000055546101 494358070 /nfs/dbraw/zinc/35/80/70/494358070.db2.gz LBFQSBPZEVBGHM-UHFFFAOYSA-N 0 1 366.395 3.030 40 5 FGBBMN COc1ccc(Cl)cc1NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1 ZINC000216318803 496988597 /nfs/dbraw/zinc/98/85/97/496988597.db2.gz XEXLEPRPWYIBQN-UHFFFAOYSA-N 0 1 356.787 3.199 40 5 FGBBMN CCc1ccc2nc3nc4[nH]nc(-c5cccc(OC)c5OC)n4nc-3c2c1 ZINC000588229122 506243502 /nfs/dbraw/zinc/24/35/02/506243502.db2.gz GHVQYYHFEPRPFD-UHFFFAOYSA-N 0 1 374.404 3.400 40 5 FGBBMN Cc1cccc(-c2n[nH]c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000004902557 493899597 /nfs/dbraw/zinc/89/95/97/493899597.db2.gz YWSSUFAZRLSPHY-UHFFFAOYSA-N 0 1 369.406 3.419 40 5 FGBBMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(OC(C)C)c1 ZINC000007363478 494017480 /nfs/dbraw/zinc/01/74/80/494017480.db2.gz KZFFOOBZAHGMLF-UHFFFAOYSA-N 0 1 350.396 3.491 40 5 FGBBMN COc1ccc(NCCc2nnc(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1OC ZINC000064873698 494157018 /nfs/dbraw/zinc/15/70/18/494157018.db2.gz RUUHJPWNQXNVTG-UHFFFAOYSA-N 0 1 369.381 3.052 40 5 FGBBMN CC(=O)[C@H](C(=O)c1ccccc1)[C@H](c1ccc([N+](=O)[O-])cc1)[C@H](C)[N+](=O)[O-] ZINC000253382708 497329017 /nfs/dbraw/zinc/32/90/17/497329017.db2.gz IZUINJRMNCKNSE-IGNZVWTISA-N 0 1 370.361 3.432 40 5 FGBBMN CCc1nnc(SCc2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)[nH]1 ZINC000020611425 522135456 /nfs/dbraw/zinc/13/54/56/522135456.db2.gz QPAXEYVONDKYPQ-UHFFFAOYSA-N 0 1 373.394 3.413 40 5 FGBBMN CCc1n[nH]c(SCc2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)n1 ZINC000020611425 522135461 /nfs/dbraw/zinc/13/54/61/522135461.db2.gz QPAXEYVONDKYPQ-UHFFFAOYSA-N 0 1 373.394 3.413 40 5 FGBBMN Cc1ccc(S(=O)(=O)Nc2ccccc2OC(C)C)cc1[N+](=O)[O-] ZINC000055590396 221072467 /nfs/dbraw/zinc/07/24/67/221072467.db2.gz IKUIOHVHUONOAI-UHFFFAOYSA-N 0 1 350.396 3.491 40 5 FGBBMN CN1CCN(c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000006544657 493967113 /nfs/dbraw/zinc/96/71/13/493967113.db2.gz CNRZWIKGAKDTIJ-UHFFFAOYSA-N 0 1 374.828 3.252 40 5 FGBBMN O=[N+]([O-])c1ccc(CNc2cc(C3CC3)nc(NC3CCCC3)n2)cc1 ZINC000329022108 223129344 /nfs/dbraw/zinc/12/93/44/223129344.db2.gz OKHURGHTWMKODY-UHFFFAOYSA-N 0 1 353.426 3.073 40 5 FGBBMN Cc1ccc(-c2n[nH]c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000005868701 263343649 /nfs/dbraw/zinc/34/36/49/263343649.db2.gz HSSMJHMYFVPROU-UHFFFAOYSA-N 0 1 369.406 3.419 40 5 FGBBMN COc1ccc(-c2n[nH]c(Sc3ccc([N+](=O)[O-])cc3C=O)n2)cc1 ZINC000408606133 499592702 /nfs/dbraw/zinc/59/27/02/499592702.db2.gz OOYDOVZAFILHLU-UHFFFAOYSA-N 0 1 356.363 3.352 40 5 FGBBMN CCCN(CC)C(=O)c1cnc2c(ccc3c(O)c([N+](=O)[O-])cnc32)c1 ZINC000034033372 494065450 /nfs/dbraw/zinc/06/54/50/494065450.db2.gz XUARBCHSPWMKRC-UHFFFAOYSA-N 0 1 354.366 3.269 40 5 FGBBMN CCCOC(=O)c1cc(Cl)c(Sc2nc(C)n[nH]2)c([N+](=O)[O-])c1 ZINC000070462505 494044500 /nfs/dbraw/zinc/04/45/00/494044500.db2.gz NJLOYKNZZYZMRK-UHFFFAOYSA-N 0 1 356.791 3.393 40 5 FGBBMN COc1cc(-c2n[nH]c(-c3ccc([N+](=O)[O-])c(C)c3)n2)cc(OC)c1OC ZINC000040169745 205062337 /nfs/dbraw/zinc/06/23/37/205062337.db2.gz BREISRSPJZTHKH-UHFFFAOYSA-N 0 1 370.365 3.381 40 5 FGBBMN Cc1nnc(SCc2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)[nH]1 ZINC000020293616 494469945 /nfs/dbraw/zinc/46/99/45/494469945.db2.gz WPJDRBBBMGEHIC-UHFFFAOYSA-N 0 1 359.367 3.159 40 5 FGBBMN Cc1n[nH]c(SCc2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)n1 ZINC000020293616 494469946 /nfs/dbraw/zinc/46/99/46/494469946.db2.gz WPJDRBBBMGEHIC-UHFFFAOYSA-N 0 1 359.367 3.159 40 5 FGBBMN COc1cc2c(cc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1)CCCC2 ZINC000225566445 497066894 /nfs/dbraw/zinc/06/68/94/497066894.db2.gz GNJZIOUZORITIN-UHFFFAOYSA-N 0 1 362.407 3.283 40 5 FGBBMN O=[N+]([O-])c1cccc(CNc2cc(C3CC3)nc(NC3CCCC3)n2)c1 ZINC000328971696 499002611 /nfs/dbraw/zinc/00/26/11/499002611.db2.gz DSSVGYOVYDYIDT-UHFFFAOYSA-N 0 1 353.426 3.073 40 5 FGBBMN CCCCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(CC)n[nH]1 ZINC000070462436 494044538 /nfs/dbraw/zinc/04/45/38/494044538.db2.gz YKHPXAFOTNIOQT-UHFFFAOYSA-N 0 1 350.400 3.383 40 5 FGBBMN CCCCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1n[nH]c(CC)n1 ZINC000070462436 494044541 /nfs/dbraw/zinc/04/45/41/494044541.db2.gz YKHPXAFOTNIOQT-UHFFFAOYSA-N 0 1 350.400 3.383 40 5 FGBBMN O=C(CSc1nc(Cc2ccccc2)n[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000193409908 497372693 /nfs/dbraw/zinc/37/26/93/497372693.db2.gz PCBXUACSCBPDPL-UHFFFAOYSA-N 0 1 354.391 3.279 40 5 FGBBMN O=[N+]([O-])c1cccc(CNc2cc(C3CC3)nc(NC3CCCCC3)n2)c1 ZINC000328956391 498998947 /nfs/dbraw/zinc/99/89/47/498998947.db2.gz AFWKEJFPXRSOLK-UHFFFAOYSA-N 0 1 367.453 3.463 40 5 FGBBMN Cc1cc([N+](=O)[O-])c(Cl)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000006418757 207139302 /nfs/dbraw/zinc/13/93/02/207139302.db2.gz TZSUSCIHEDXKKL-UHFFFAOYSA-N 0 1 371.758 3.266 40 5 FGBBMN CC(=O)[C@@H](C(=O)c1ccccc1)[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](C)[N+](=O)[O-] ZINC000101403492 495068519 /nfs/dbraw/zinc/06/85/19/495068519.db2.gz IZUINJRMNCKNSE-OCBCSQNSSA-N 0 1 370.361 3.432 40 5 FGBBMN CC(=O)[C@H](C(=O)c1ccccc1)[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](C)[N+](=O)[O-] ZINC000222036666 497021291 /nfs/dbraw/zinc/02/12/91/497021291.db2.gz IZUINJRMNCKNSE-UUWFMWQGSA-N 0 1 370.361 3.432 40 5 FGBBMN CC(=O)[C@@H](C(=O)c1ccccc1)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H](C)[N+](=O)[O-] ZINC000101403493 495068543 /nfs/dbraw/zinc/06/85/43/495068543.db2.gz IZUINJRMNCKNSE-JBBXEZCESA-N 0 1 370.361 3.432 40 5 FGBBMN CC(=O)[C@H](C(=O)c1ccccc1)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H](C)[N+](=O)[O-] ZINC000253382709 497329669 /nfs/dbraw/zinc/32/96/69/497329669.db2.gz IZUINJRMNCKNSE-RZAIGCCYSA-N 0 1 370.361 3.432 40 5 FGBBMN Cc1ccc(NC(=O)CSc2nc(-c3ccco3)n[nH]2)cc1[N+](=O)[O-] ZINC000408583860 499592530 /nfs/dbraw/zinc/59/25/30/499592530.db2.gz XWLVONATDWPJCY-UHFFFAOYSA-N 0 1 359.367 3.012 40 5 FGBBMN Cc1n[nH]c(Sc2c(Cl)cc(C(=O)OC(C)C)cc2[N+](=O)[O-])n1 ZINC000070462497 494044783 /nfs/dbraw/zinc/04/47/83/494044783.db2.gz BEOBDUKEHXAICC-UHFFFAOYSA-N 0 1 356.791 3.391 40 5 FGBBMN O=[N+]([O-])c1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1 ZINC000037385720 527367259 /nfs/dbraw/zinc/36/72/59/527367259.db2.gz NNIYOZPIULYNSM-UHFFFAOYSA-N 0 1 357.185 3.158 40 5 FGBBMN CC(=O)[C@@H](C(=O)c1ccccc1)[C@H](c1ccc([N+](=O)[O-])cc1)[C@H](C)[N+](=O)[O-] ZINC000101403490 222273050 /nfs/dbraw/zinc/27/30/50/222273050.db2.gz IZUINJRMNCKNSE-UYHISHBKSA-N 0 1 370.361 3.432 40 5 FGBBMN Cc1cccc(-c2n[nH]c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2)c1 ZINC000005520088 493933056 /nfs/dbraw/zinc/93/30/56/493933056.db2.gz ONERRZHPLGAOLJ-UHFFFAOYSA-N 0 1 369.406 3.419 40 5 FGBBMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)cc1 ZINC000007056707 493998507 /nfs/dbraw/zinc/99/85/07/493998507.db2.gz VATFMDQRNXYMSS-UHFFFAOYSA-N 0 1 361.423 3.386 40 5 FGBBMN COc1cc(-c2n[nH]c(-c3cccc([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000040169589 494138928 /nfs/dbraw/zinc/13/89/28/494138928.db2.gz HCWXJARXILXNTQ-UHFFFAOYSA-N 0 1 356.338 3.073 40 5 FGBBMN Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)c([N+](=O)[O-])c1 ZINC000005210348 493919681 /nfs/dbraw/zinc/91/96/81/493919681.db2.gz HNBRZSLXQVNPHX-UHFFFAOYSA-N 0 1 369.406 3.419 40 5 FGBBMN CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(C(C)C)C2=O)c1O ZINC000409022522 570713863 /nfs/dbraw/zinc/71/38/63/570713863.db2.gz RFYSENVCXUINPH-WUXMJOGZSA-N 0 1 352.368 3.144 40 5 FGBBMN Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1[N+](=O)[O-] ZINC000003550505 493853546 /nfs/dbraw/zinc/85/35/46/493853546.db2.gz OLFFCXTYMGIJET-UHFFFAOYSA-N 0 1 369.406 3.419 40 5 FGBBMN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccccc2)n[nH]1 ZINC000006178334 493954207 /nfs/dbraw/zinc/95/42/07/493954207.db2.gz AYWGSNZBTATFOI-UHFFFAOYSA-N 0 1 369.406 3.419 40 5 FGBBMN CC(C)(C)OC(=O)N1CCC(c2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)CC1 ZINC000064875501 494156570 /nfs/dbraw/zinc/15/65/70/494156570.db2.gz XPXQDPWBBWSZRZ-UHFFFAOYSA-N 0 1 373.413 3.494 40 5 FGBBMN CC(C)(C)OC(=O)N1CCC(c2n[nH]c(-c3cccc([N+](=O)[O-])c3)n2)CC1 ZINC000064875501 494156572 /nfs/dbraw/zinc/15/65/72/494156572.db2.gz XPXQDPWBBWSZRZ-UHFFFAOYSA-N 0 1 373.413 3.494 40 5 FGBBMN Cc1ccccc1-c1n[nH]c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1 ZINC000020195629 525007840 /nfs/dbraw/zinc/00/78/40/525007840.db2.gz PFQBCBLEVQOIFL-UHFFFAOYSA-N 0 1 369.406 3.419 40 5 FGBBMN O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3C3CCCCC3)n2)c1 ZINC000015674839 220159311 /nfs/dbraw/zinc/15/93/11/220159311.db2.gz MRQADEITMJAGGK-CVEARBPZSA-N 0 1 358.398 3.085 40 5 biogenic,in-vitro FGBBMN O=C(c1ccccc1[N+](=O)[O-])N1CCC[C@H](N2CCc3ccccc3C2)C1 ZINC000408607253 499592895 /nfs/dbraw/zinc/59/28/95/499592895.db2.gz KGSHSNYWHOVUDV-SFHVURJKSA-N 0 1 365.433 3.258 40 5 FGBBMN O=[N+]([O-])c1ccccc1CNc1cc(C2CC2)nc(NC2CCCC2)n1 ZINC000329050605 534887174 /nfs/dbraw/zinc/88/71/74/534887174.db2.gz UTPZVPVSRZSAOK-UHFFFAOYSA-N 0 1 353.426 3.073 40 5 FGBBMN CC(C)(C)OC(=O)N1CCC(c2n[nH]c(-c3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000064875503 494157034 /nfs/dbraw/zinc/15/70/34/494157034.db2.gz XDLAHWIWDZOBKV-UHFFFAOYSA-N 0 1 373.413 3.494 40 5 FGBBMN CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)CC1 ZINC000064875503 494157037 /nfs/dbraw/zinc/15/70/37/494157037.db2.gz XDLAHWIWDZOBKV-UHFFFAOYSA-N 0 1 373.413 3.494 40 5 FGBBMN