smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1N1C(=O)C(=Cc2ccc(O[C@H](C)C(=O)[O-])cc2)C(=O)[N-]C1=S ZINC000016362872 558788078 /nfs/dbraw/zinc/78/80/78/558788078.db2.gz FRQCAOQWRLVDTN-YYTPVVGHSA-N -2 0 410.451 3.519 50 10 HHCARL Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O[C@H](C)C(=O)[O-])cc3)C2=O)c1 ZINC000015821940 569010739 /nfs/dbraw/zinc/01/07/39/569010739.db2.gz HVBWMXJFAXKJGL-XWAFYUISSA-N -2 0 408.410 3.662 50 10 HHCARL Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1c([O-])cc(S(=O)(=O)[O-])c2ccccc21 ZINC000263597336 571110508 /nfs/dbraw/zinc/11/05/08/571110508.db2.gz GQCUEANXEKPQGU-SFHVURJKSA-N -3 0 424.438 3.667 50 10 HHCARL COc1ccc(C=CC=C2C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000009944292 536596425 /nfs/dbraw/zinc/59/64/25/536596425.db2.gz HGGGCQJRGWXNOI-FKJKDRHESA-N -2 0 408.435 3.621 50 10 HHCARL O=C([O-])c1ccc(-n2cccc2C=C2C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1 ZINC000013880336 558599456 /nfs/dbraw/zinc/59/94/56/558599456.db2.gz BZVOQMSIFSAKGM-LDADJPATSA-N -2 0 419.368 3.821 50 10 HHCARL O=C([O-])c1cccc(-c2ccc(/C=C3/C(=O)[N-]N(c4cccc(Cl)c4)C3=O)o2)c1 ZINC000012428662 558404016 /nfs/dbraw/zinc/40/40/16/558404016.db2.gz TZBRWOWKBPIABI-BOPFTXTBSA-N -2 0 408.797 3.760 50 10 HHCARL Cc1cc(C)cc(N2C(=O)C(=Cc3ccc(O[C@H](C)C(=O)[O-])cc3)C(=O)[N-]C2=S)c1 ZINC000017194835 558825372 /nfs/dbraw/zinc/82/53/72/558825372.db2.gz JVWBRFXQMKNNSY-JVVDOCDTSA-N -2 0 424.478 3.827 50 10 HHCARL COc1ccc(Cl)cc1C=C1C(=O)[N-]C(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000033313744 568513716 /nfs/dbraw/zinc/51/37/16/568513716.db2.gz DEHRSIBXJPHMFA-ZROIWOOFSA-N -2 0 400.774 3.554 50 10 HHCARL Cc1cc(C)cc(N2C(=O)C(=Cc3ccc(O[C@@H](C)C(=O)[O-])cc3)C(=O)[N-]C2=S)c1 ZINC000015821645 569010723 /nfs/dbraw/zinc/01/07/23/569010723.db2.gz JVWBRFXQMKNNSY-BGARDKSCSA-N -2 0 424.478 3.827 50 10 HHCARL O=C([O-])CCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)SC1=S ZINC000035517160 569043342 /nfs/dbraw/zinc/04/33/42/569043342.db2.gz DKIDYNFCYRRLMW-GDNBJRDFSA-N -2 0 417.464 3.711 50 10 HHCARL O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S ZINC000001908111 569057801 /nfs/dbraw/zinc/05/78/01/569057801.db2.gz YLRBQUTWXSKNQY-KMFOOYFMSA-N -2 0 420.295 3.513 50 10 HHCARL O=C([O-])c1cccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccccc4)C3=O)o2)c1 ZINC000009065529 132335505 /nfs/dbraw/zinc/33/55/05/132335505.db2.gz UEQNTKJOTWXQRA-ATVHPVEESA-N -2 0 418.430 3.887 50 10 HHCARL Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=S)N(c2ccc(C)cc2)C1=O ZINC000019997361 568586081 /nfs/dbraw/zinc/58/60/81/568586081.db2.gz WAVCZCZIHBICOQ-ZCWPUFOUSA-N -2 0 418.478 3.548 50 10 HHCARL Cc1c(Cl)cccc1N1C(=O)[N-]C(=O)C(=Cc2ccccc2OCC(=O)[O-])C1=O ZINC000020149509 525759000 /nfs/dbraw/zinc/75/90/00/525759000.db2.gz BHFSNZMTJKXYPA-UKTHLTGXSA-N -2 0 414.801 3.619 50 10 HHCARL O=C(C(=O)c1cc(Br)ccc1[O-])c1cc(Br)ccc1[O-] ZINC000001683334 557280332 /nfs/dbraw/zinc/28/03/32/557280332.db2.gz AAOYLOCWJSLLJU-UHFFFAOYSA-N -2 0 400.022 3.688 50 10 HHCARL Cc1ccc(S(=O)(=O)[N-]c2cc(Sc3nc[nH]n3)c([O-])c3ccccc23)cc1 ZINC000002685344 557740083 /nfs/dbraw/zinc/74/00/83/557740083.db2.gz FXLOIHKNBSACNL-UHFFFAOYSA-N -2 0 412.496 3.924 50 10 HHCARL Cc1ccccc1N1C(=O)C(=Cc2ccc(O[C@@H](C)C(=O)[O-])cc2)C(=O)[N-]C1=S ZINC000016362874 558788158 /nfs/dbraw/zinc/78/81/58/558788158.db2.gz FRQCAOQWRLVDTN-RERGGYADSA-N -2 0 410.451 3.519 50 10 HHCARL CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1ccc(C(=O)[O-])cc1 ZINC000085877184 569009716 /nfs/dbraw/zinc/00/97/16/569009716.db2.gz JKEVJYDGGRJPMO-UHFFFAOYSA-N -2 0 419.393 3.981 50 10 biogenic HHCARL O=C([O-])c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4cccc(Cl)c4)C3=O)o2)cc1 ZINC000008872515 571130513 /nfs/dbraw/zinc/13/05/13/571130513.db2.gz QOWLZLZIAIZDDP-BOPFTXTBSA-N -2 0 408.797 3.760 50 10 HHCARL O=C([O-])CN1C(=O)/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)SC1=S ZINC000002827458 557397423 /nfs/dbraw/zinc/39/74/23/557397423.db2.gz OWNIXQCQOHDBTN-AWNIVKPZSA-N -2 0 423.855 3.584 50 10 HHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000016312839 558785863 /nfs/dbraw/zinc/78/58/63/558785863.db2.gz OLTCKKLHEMLIBQ-WUXMJOGZSA-N -2 0 401.762 3.769 50 10 HHCARL COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc1C(=O)[O-] ZINC000016246689 560859573 /nfs/dbraw/zinc/85/95/73/560859573.db2.gz TXHSCCGLMSMOHI-LCYFTJDESA-N -2 0 414.801 3.862 50 10 HHCARL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O ZINC000096569895 568761131 /nfs/dbraw/zinc/76/11/31/568761131.db2.gz BWJPOOFMWGBFCA-LDADJPATSA-N -2 0 418.478 3.866 50 10 HHCARL O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S ZINC000001908107 569057823 /nfs/dbraw/zinc/05/78/23/569057823.db2.gz YLRBQUTWXSKNQY-QIMWGGGBSA-N -2 0 420.295 3.513 50 10 HHCARL O=C([O-])c1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)o2)cc1 ZINC000013689237 558571614 /nfs/dbraw/zinc/57/16/14/558571614.db2.gz ZKFQMGOPDBURNC-YBEGLDIGSA-N -2 0 406.350 3.740 50 10 HHCARL CCc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)cc1 ZINC000004656192 558870192 /nfs/dbraw/zinc/87/01/92/558870192.db2.gz PNAYHTGDQDTYEQ-UYRXBGFRSA-N -2 0 402.406 3.669 50 10 HHCARL Cc1cccc(N2C(=O)C(=Cc3ccc(O[C@H](C)C(=O)[O-])cc3)C(=O)[N-]C2=S)c1C ZINC000015799826 560856187 /nfs/dbraw/zinc/85/61/87/560856187.db2.gz MKXLYMDRPPNJHT-SWEABUAFSA-N -2 0 424.478 3.827 50 10 HHCARL Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])cc3)C2=O)c(C)c1 ZINC000008970987 571197168 /nfs/dbraw/zinc/19/71/68/571197168.db2.gz IHWAINKISWKVAP-YVLHZVERSA-N -2 0 408.410 3.582 50 10 HHCARL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O[C@H](C)C(=O)[O-])cc3)C2=O)cc1 ZINC000008770390 132333291 /nfs/dbraw/zinc/33/32/91/132333291.db2.gz UNLLRSTZQFSXME-FDIDITGRSA-N -2 0 408.410 3.608 50 10 HHCARL Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)o1 ZINC000012868210 558482021 /nfs/dbraw/zinc/48/20/21/558482021.db2.gz HYSUWEHSSGNRER-LDADJPATSA-N -2 0 422.437 3.748 50 10 HHCARL COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1C(=O)[O-] ZINC000033321915 559058007 /nfs/dbraw/zinc/05/80/07/559058007.db2.gz AMXZIJCRTPDPJL-ZROIWOOFSA-N -2 0 400.774 3.554 50 10 HHCARL Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)c1 ZINC000002936837 568932609 /nfs/dbraw/zinc/93/26/09/568932609.db2.gz ZLICMRURHXEIBF-LDADJPATSA-N -2 0 416.389 3.620 50 10 HHCARL Cc1ccccc1N1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2[O-])C(=O)[N-]C1=S ZINC000001023569 132235105 /nfs/dbraw/zinc/23/51/05/132235105.db2.gz KZHAZHRMBIZBFE-KPKJPENVSA-N -2 0 407.278 3.839 50 10 HHCARL Cc1c(Cl)cccc1N1C(=O)[N-]C(=O)C(=Cc2ccccc2OCC(=O)[O-])C1=O ZINC000033306880 559051528 /nfs/dbraw/zinc/05/15/28/559051528.db2.gz BHFSNZMTJKXYPA-LCYFTJDESA-N -2 0 414.801 3.619 50 10 HHCARL CCN1C(=O)[N-]C(=O)C(=Cc2cc(C)n(-c3ccc(Cl)c(C(=O)[O-])c3)c2C)C1=O ZINC000020030463 558324041 /nfs/dbraw/zinc/32/40/41/558324041.db2.gz GYZPXNKNXOQLQK-OVCLIPMQSA-N -2 0 415.833 3.768 50 10 HHCARL Cc1cc(C)cc(N2C(=O)C(=Cc3ccc(O[C@@H](C)C(=O)[O-])cc3)C(=O)[N-]C2=S)c1 ZINC000017194837 558825400 /nfs/dbraw/zinc/82/54/00/558825400.db2.gz JVWBRFXQMKNNSY-DZBQEORWSA-N -2 0 424.478 3.827 50 10 HHCARL COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1Cl ZINC000033313296 559055242 /nfs/dbraw/zinc/05/52/42/559055242.db2.gz FNYRCDCUUMTGQD-JYRVWZFOSA-N -2 0 400.774 3.554 50 10 HHCARL Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O[C@@H](C)C(=O)[O-])cc3)C2=O)c1 ZINC000015821943 569010751 /nfs/dbraw/zinc/01/07/51/569010751.db2.gz HVBWMXJFAXKJGL-BGARDKSCSA-N -2 0 408.410 3.662 50 10 HHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O[C@@H](C)C(=O)[O-])cc3)C2=O)cc1C ZINC000008767623 571116015 /nfs/dbraw/zinc/11/60/15/571116015.db2.gz PMSNRRWXVPZWRC-DZBQEORWSA-N -2 0 408.410 3.662 50 10 HHCARL O=C([O-])c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)o2)cc1Cl ZINC000017293509 558826529 /nfs/dbraw/zinc/82/65/29/558826529.db2.gz RQALKWNGORHDSZ-WJDWOHSUSA-N -2 0 408.797 3.760 50 10 HHCARL CSc1nnc(-c2ccccc2N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(=O)[n-]1 ZINC000100381453 559134640 /nfs/dbraw/zinc/13/46/40/559134640.db2.gz FUVDYDMPTGXVTL-FOWTUZBSSA-N -2 0 418.482 3.685 50 10 HHCARL O=S(=O)([N-]c1cc(Sc2nc[nH]n2)c([O-])c2ccccc12)c1cccs1 ZINC000005234912 557640878 /nfs/dbraw/zinc/64/08/78/557640878.db2.gz NNQKMQAEDVSGIJ-UHFFFAOYSA-N -2 0 404.498 3.677 50 10 HHCARL Cc1ccc(Cl)cc1N1C(=O)[N-]C(=O)C(=Cc2ccc(OCC(=O)[O-])cc2)C1=O ZINC000020149472 560881952 /nfs/dbraw/zinc/88/19/52/560881952.db2.gz KFYYYLWJVPZHLB-OVCLIPMQSA-N -2 0 414.801 3.619 50 10 HHCARL Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1c([O-])cc(S(=O)(=O)[O-])c2ccccc21 ZINC000263597335 571110511 /nfs/dbraw/zinc/11/05/11/571110511.db2.gz GQCUEANXEKPQGU-GOSISDBHSA-N -3 0 424.438 3.667 50 10 HHCARL Cc1cc(N)ccc1N=Nc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1 ZINC000256269887 970616013 /nfs/dbraw/zinc/61/60/13/970616013.db2.gz LKAKVHLFQWPGQR-UHFFFAOYSA-N -2 0 421.456 3.639 50 10 HHCARL O=C([O-])c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccccc4)C3=O)o2)cc1 ZINC000008837358 132333705 /nfs/dbraw/zinc/33/37/05/132333705.db2.gz KQAPQIJWYLDIHY-ATVHPVEESA-N -2 0 418.430 3.887 50 10 HHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)[O-])c4ccccc34)C2=O)cc1 ZINC000008997296 132334813 /nfs/dbraw/zinc/33/48/13/132334813.db2.gz GPLGIAWFASZQDT-YVLHZVERSA-N -2 0 403.394 3.541 50 10 HHCARL O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)[N-]c1ccc([O-])c(Cl)c1 ZINC000008765836 557806154 /nfs/dbraw/zinc/80/61/54/557806154.db2.gz CUAKUDJXBXXHDS-UHFFFAOYSA-N -2 0 413.838 3.622 50 10 HHCARL Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=O)c1 ZINC000013810365 558595398 /nfs/dbraw/zinc/59/53/98/558595398.db2.gz NHLXCIIGHLIFCK-PDGQHHTCSA-N -2 0 416.389 3.824 50 10 HHCARL Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(C(=O)[O-])cc1 ZINC000101077953 560771237 /nfs/dbraw/zinc/77/12/37/560771237.db2.gz LHBRTNJTFLVVGA-MHWRWJLKSA-N -2 0 400.232 3.866 50 10 HHCARL Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(-c3ccccc3C(=O)[O-])o2)C1=O ZINC000002964135 960476612 /nfs/dbraw/zinc/47/66/12/960476612.db2.gz SOEPSKWGGJFEAE-SFQUDFHCSA-N -2 0 416.389 3.620 50 10 HHCARL O=C([O-])c1cc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)o2)ccc1Cl ZINC000004156777 568947182 /nfs/dbraw/zinc/94/71/82/568947182.db2.gz BWOAQNUVYKZNFJ-LFIBNONCSA-N -2 0 408.797 3.760 50 10 HHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O[C@H](C)C(=O)[O-])cc3)C2=O)cc1C ZINC000015821890 569010720 /nfs/dbraw/zinc/01/07/20/569010720.db2.gz PMSNRRWXVPZWRC-XWAFYUISSA-N -2 0 408.410 3.662 50 10 HHCARL O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)o2)cc1Cl ZINC000002071246 569277549 /nfs/dbraw/zinc/27/75/49/569277549.db2.gz RQALKWNGORHDSZ-LFIBNONCSA-N -2 0 408.797 3.760 50 10 HHCARL Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O[C@@H](C)C(=O)[O-])cc3)C2=O)c1C ZINC000016350008 558787654 /nfs/dbraw/zinc/78/76/54/558787654.db2.gz VIXVRUGOXFYVEY-FMNVXAMXSA-N -2 0 408.410 3.662 50 10 HHCARL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000101148299 560788493 /nfs/dbraw/zinc/78/84/93/560788493.db2.gz LVIYHYKXAMBBIU-MDWZMJQESA-N -2 0 417.765 3.581 50 10 HHCARL O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S ZINC000012140505 569399792 /nfs/dbraw/zinc/39/97/92/569399792.db2.gz YYJUTHLBHROJKD-OYUORYAFSA-N -2 0 420.295 3.513 50 10 HHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O[C@H](C)C(=O)[O-])cc3)C2=O)cc1C ZINC000008767629 571116054 /nfs/dbraw/zinc/11/60/54/571116054.db2.gz PMSNRRWXVPZWRC-JVVDOCDTSA-N -2 0 408.410 3.662 50 10 HHCARL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c([O-])c(Cl)c3)C2=O)cc1 ZINC000001198669 960461331 /nfs/dbraw/zinc/46/13/31/960461331.db2.gz PMINPUGQAZEKHL-NTUHNPAUSA-N -2 0 405.237 3.928 50 10 HHCARL O=C([O-])CCCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)SC1=S ZINC000011291089 559049256 /nfs/dbraw/zinc/04/92/56/559049256.db2.gz DKIDYNFCYRRLMW-XNTDXEJSSA-N -2 0 417.464 3.711 50 10 HHCARL Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=O)c1 ZINC000012462778 132360863 /nfs/dbraw/zinc/36/08/63/132360863.db2.gz NHLXCIIGHLIFCK-LDADJPATSA-N -2 0 416.389 3.620 50 10 HHCARL Cc1cccc(N2C(=O)C(=Cc3ccc(O[C@@H](C)C(=O)[O-])cc3)C(=O)[N-]C2=S)c1C ZINC000013940415 558604199 /nfs/dbraw/zinc/60/41/99/558604199.db2.gz MKXLYMDRPPNJHT-FMNVXAMXSA-N -2 0 424.478 3.827 50 10 HHCARL O=C([O-])CN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)SC1=S ZINC000015011887 558700710 /nfs/dbraw/zinc/70/07/10/558700710.db2.gz UTFKQRYZCLNRNP-AWNIVKPZSA-N -2 0 423.855 3.584 50 10 HHCARL Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000018271876 558835162 /nfs/dbraw/zinc/83/51/62/558835162.db2.gz OPGWHUKWAMGKGS-LPGQDOADSA-N -2 0 416.437 3.692 50 10 HHCARL O=S(=O)([N-]c1cc(Sc2nc[nH]n2)c([O-])c2ccccc12)c1ccc(F)cc1 ZINC000000816406 568495438 /nfs/dbraw/zinc/49/54/38/568495438.db2.gz NIDNCFYOVWQKEO-UHFFFAOYSA-N -2 0 416.459 3.755 50 10 HHCARL O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1cc(Cl)c([O-])c(Cl)c1 ZINC000013894565 558600133 /nfs/dbraw/zinc/60/01/33/558600133.db2.gz QVRJNVCMDPWLRR-WZUFQYTHSA-N -2 0 411.241 3.669 50 10 HHCARL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000101148418 560788752 /nfs/dbraw/zinc/78/87/52/560788752.db2.gz VFNQVAAPUWDJSJ-NTEUORMPSA-N -2 0 400.778 3.665 50 10 HHCARL Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000004209204 132273125 /nfs/dbraw/zinc/27/31/25/132273125.db2.gz FTKFJVSVRJFQAR-PCJMVEANSA-N -2 0 422.828 3.728 50 10 HHCARL COc1ccc(-c2c3c[nH]nc3nc3c4ccc(O)c([O-])c4oc32)c(C(=O)[O-])c1OC ZINC000217928100 568920178 /nfs/dbraw/zinc/92/01/78/568920178.db2.gz BKAUCMKQCJZYKR-UHFFFAOYSA-N -2 0 421.365 3.651 50 10 biogenic HHCARL O=C([O-])c1ccccc1-c1ccc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)o1 ZINC000015821236 569010699 /nfs/dbraw/zinc/01/06/99/569010699.db2.gz NUWWDGYOAIRITC-BOPFTXTBSA-N -2 0 408.797 3.760 50 10 HHCARL CSc1nnc(-c2ccccc2N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(=O)[n-]1 ZINC000100381452 559134656 /nfs/dbraw/zinc/13/46/56/559134656.db2.gz FUVDYDMPTGXVTL-VBKFSLOCSA-N -2 0 418.482 3.685 50 10 HHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)cc1 ZINC000000843319 524927374 /nfs/dbraw/zinc/92/73/74/524927374.db2.gz JGVVEPAACQNUEV-LDADJPATSA-N -2 0 416.389 3.620 50 10 HHCARL Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O[C@H](C)C(=O)[O-])cc3)C2=O)c1C ZINC000016350005 558787698 /nfs/dbraw/zinc/78/76/98/558787698.db2.gz VIXVRUGOXFYVEY-RQNDZEIBSA-N -2 0 408.410 3.662 50 10 HHCARL Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000101077963 560771245 /nfs/dbraw/zinc/77/12/45/560771245.db2.gz HCBHLIHISQRHJF-NTEUORMPSA-N -2 0 417.219 3.781 50 10 HHCARL O=C([O-])c1cc(C(=O)[O-])cc(-n2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)c1 ZINC000604404148 568492307 /nfs/dbraw/zinc/49/23/07/568492307.db2.gz KEGPKAHJDLOHPV-UHFFFAOYSA-N -2 0 411.369 3.599 50 10 HHCARL Cc1cc(C)cc(N2C(=O)C(=Cc3ccc(O[C@H](C)C(=O)[O-])cc3)C(=O)[N-]C2=S)c1 ZINC000015821640 569010712 /nfs/dbraw/zinc/01/07/12/569010712.db2.gz JVWBRFXQMKNNSY-XWAFYUISSA-N -2 0 424.478 3.827 50 10 HHCARL Cc1ccc(Cl)cc1N1C(=O)[N-]C(=O)C(=Cc2ccc(OCC(=O)[O-])cc2)C1=O ZINC000033306169 559051460 /nfs/dbraw/zinc/05/14/60/559051460.db2.gz KFYYYLWJVPZHLB-NVNXTCNLSA-N -2 0 414.801 3.619 50 10 HHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)cc1 ZINC000018271997 560785875 /nfs/dbraw/zinc/78/58/75/560785875.db2.gz DQEDMBUQJNJGRF-PDGQHHTCSA-N -2 0 416.389 3.824 50 10 HHCARL CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c([O-])c(Cl)c3)C2=O)cc1 ZINC000009311368 132338472 /nfs/dbraw/zinc/33/84/72/132338472.db2.gz XHGQBWBQRKAWAO-QPEQYQDCSA-N -2 0 421.236 3.764 50 10 HHCARL O=C([O-])c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000033149446 526360633 /nfs/dbraw/zinc/36/06/33/526360633.db2.gz PGZLTTMKDSSVFU-NTEUORMPSA-N -2 0 415.199 3.654 50 10 HHCARL Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000013549095 558538444 /nfs/dbraw/zinc/53/84/44/558538444.db2.gz HCBHLIHISQRHJF-ZROIWOOFSA-N -2 0 417.219 3.781 50 10 HHCARL O=C([O-])c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(Cl)cc4)C3=O)o2)cc1 ZINC000006221909 558583471 /nfs/dbraw/zinc/58/34/71/558583471.db2.gz CWGRXFKQAMAUHJ-BOPFTXTBSA-N -2 0 408.797 3.760 50 10 HHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c([O-])c(Cl)c3)C2=O)cc1C ZINC000001185839 132241068 /nfs/dbraw/zinc/24/10/68/132241068.db2.gz HEOKLNDYSKQSRZ-AWNIVKPZSA-N -2 0 405.237 3.982 50 10 HHCARL COc1ccc(N2C(=O)/C(=C\c3cc(Cl)cc(Cl)c3[O-])C(=O)[N-]C2=S)cc1 ZINC000009933371 536658167 /nfs/dbraw/zinc/65/81/67/536658167.db2.gz QUGPNRJRQMTQLW-QPEQYQDCSA-N -2 0 423.277 3.539 50 10 HHCARL Cc1ccc(N2C(=O)/C(=C/c3cc(Cl)cc(Cl)c3[O-])C(=O)[N-]C2=S)cc1 ZINC000002855384 132258511 /nfs/dbraw/zinc/25/85/11/132258511.db2.gz BMDTYKQYHQPHGA-NTUHNPAUSA-N -2 0 407.278 3.839 50 10 HHCARL Cc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000016158335 558774109 /nfs/dbraw/zinc/77/41/09/558774109.db2.gz FBLVKSVBGQBYOO-AUWJEWJLSA-N -2 0 402.453 3.820 50 10 HHCARL Cc1ccc(N2[N-]C(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4[O-])o3)C2=O)cc1C ZINC000033290941 559045598 /nfs/dbraw/zinc/04/55/98/559045598.db2.gz JKFICPIMSFBOJJ-WOJGMQOQSA-N -2 0 419.393 3.639 50 10 HHCARL O=C([O-])c1cccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)o2)c1 ZINC000008742510 557803860 /nfs/dbraw/zinc/80/38/60/557803860.db2.gz FFZYEWIBCULOPF-YBEGLDIGSA-N -2 0 406.350 3.740 50 10 HHCARL Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000008770099 132333309 /nfs/dbraw/zinc/33/33/09/132333309.db2.gz OPGWHUKWAMGKGS-IZILLXMLSA-N -2 0 416.437 3.692 50 10 HHCARL COc1ccc(N2C(=O)/C(=C/c3cc(Cl)cc(Cl)c3[O-])C(=O)[N-]C2=S)cc1 ZINC000002873466 536656861 /nfs/dbraw/zinc/65/68/61/536656861.db2.gz QUGPNRJRQMTQLW-NTUHNPAUSA-N -2 0 423.277 3.539 50 10 HHCARL Cc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000009186336 557825387 /nfs/dbraw/zinc/82/53/87/557825387.db2.gz UVQMSHDTHQEJNE-VOTSOKGWSA-N -2 0 420.347 3.980 50 10 HHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O[C@@H](C)C(=O)[O-])cc3)C2=O)cc1C ZINC000015821894 569010679 /nfs/dbraw/zinc/01/06/79/569010679.db2.gz PMSNRRWXVPZWRC-BGARDKSCSA-N -2 0 408.410 3.662 50 10 HHCARL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O[C@@H](C)C(=O)[O-])cc3)C2=O)cc1 ZINC000008770388 132333241 /nfs/dbraw/zinc/33/32/41/132333241.db2.gz UNLLRSTZQFSXME-CYUIRQCWSA-N -2 0 408.410 3.608 50 10 HHCARL Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4[O-])o3)C2=O)cc1C ZINC000036042412 569082523 /nfs/dbraw/zinc/08/25/23/569082523.db2.gz JKFICPIMSFBOJJ-WQRHYEAKSA-N -2 0 419.393 3.639 50 10 HHCARL O=C([O-])c1cccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(Cl)cc4)C3=O)o2)c1 ZINC000012428660 569382484 /nfs/dbraw/zinc/38/24/84/569382484.db2.gz OJWXVAZPRPROLV-BOPFTXTBSA-N -2 0 408.797 3.760 50 10 HHCARL O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S ZINC000012140506 569399776 /nfs/dbraw/zinc/39/97/76/569399776.db2.gz YYJUTHLBHROJKD-CHPNCVJKSA-N -2 0 420.295 3.513 50 10 HHCARL O=C([O-])CN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)SC1=S ZINC000009850769 571288362 /nfs/dbraw/zinc/28/83/62/571288362.db2.gz BYYYRLFWFOWDAA-AWNIVKPZSA-N -2 0 423.855 3.584 50 10 HHCARL CCCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)SC1=S ZINC000009833776 571287637 /nfs/dbraw/zinc/28/76/37/571287637.db2.gz YDRWJXZQAWPMQX-DHDCSXOGSA-N -2 0 417.464 3.954 50 10 HHCARL