smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(C=Cc2cccc(OCc3cccc(C#N)c3)c2)[n-]c(=O)c1CC(=O)[O-] ZINC000504730689 1000345232 /nfs/dbraw/zinc/34/52/32/1000345232.db2.gz NNDYMWKFIHGWTG-CMDGGOBGSA-N -2 3 401.422 3.739 20 30 HHEDHL COc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(C#N)cc3)cc2)cc1C(=O)[O-] ZINC000519993345 1009143351 /nfs/dbraw/zinc/14/33/51/1009143351.db2.gz GDQLZSVYYDPFID-UHFFFAOYSA-N -2 3 424.434 3.858 20 30 HHEDHL C=C(C)C[C@H](C)C(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1[O-] ZINC000468328418 986024376 /nfs/dbraw/zinc/02/43/76/986024376.db2.gz JKBQKZXPUYAGHR-AWEZNQCLSA-N -2 3 404.488 3.742 20 30 HHEDHL C=C(C)COc1cccc([N-]S(=O)(=O)c2c(C)cc(C)c(CC(=O)[O-])c2C)c1 ZINC000543861109 1009428577 /nfs/dbraw/zinc/42/85/77/1009428577.db2.gz BFDRFWIORKOTQP-UHFFFAOYSA-N -2 3 403.500 3.995 20 30 HHEDHL N#Cc1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc([O-])c([N+](=O)[O-])c3)cc2)cc1 ZINC000520617056 1009694282 /nfs/dbraw/zinc/69/42/82/1009694282.db2.gz LNYCYNBKVOFXPF-UHFFFAOYSA-N -2 3 411.395 3.765 20 30 HHEDHL C=C(C)CN(CC)C(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC000436757544 981548070 /nfs/dbraw/zinc/54/80/70/981548070.db2.gz INBQCBLNJHMLIT-UHFFFAOYSA-N -2 3 408.907 3.885 20 30 HHEDHL C=C(C)C[C@@H](C)C(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1[O-] ZINC000468328419 986024094 /nfs/dbraw/zinc/02/40/94/986024094.db2.gz JKBQKZXPUYAGHR-CQSZACIVSA-N -2 3 404.488 3.742 20 30 HHEDHL CC(C)(C)[C@@H](C#N)NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC000436578435 981456608 /nfs/dbraw/zinc/45/66/08/981456608.db2.gz VSBTWLNSUKCEHT-QGZVFWFLSA-N -2 3 421.906 3.514 20 30 HHEDHL Cc1cc(Oc2ncccc2C#N)ccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1C ZINC000466326035 991579742 /nfs/dbraw/zinc/57/97/42/991579742.db2.gz OEQGXULCJDPQIO-UHFFFAOYSA-N -2 3 423.450 3.861 20 30 HHEDHL O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(C#Cc3cccs3)c2)ccc1[O-] ZINC000024378442 963990860 /nfs/dbraw/zinc/99/08/60/963990860.db2.gz NZWUWXTWMSYBHT-UHFFFAOYSA-N -2 3 400.437 3.563 20 30 HHEDHL C=CCn1c(-c2sc(NC(=O)c3ccc(OC)cc3[O-])nc2C)n[n-]c1=S ZINC000111200406 969800608 /nfs/dbraw/zinc/80/06/08/969800608.db2.gz ZJZZCFVFGXCDMC-UHFFFAOYSA-N -2 3 403.489 3.525 20 30 HHEDHL Cc1cccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(C#N)c([O-])c3)ccc2C)c1 ZINC000442894527 985265960 /nfs/dbraw/zinc/26/59/60/985265960.db2.gz HTMRUPOEMLFIGD-UHFFFAOYSA-N -2 3 421.478 3.934 20 30 HHEDHL CCOc1cc(-c2noc(CCc3c(C)[n-]c(=O)c(C#N)c3C)n2)cc(Cl)c1[O-] ZINC000445409525 987468760 /nfs/dbraw/zinc/46/87/60/987468760.db2.gz BHURJDBCIINNGE-UHFFFAOYSA-N -2 3 414.849 3.869 20 30 HHEDHL Cc1cc(Oc2ncccc2C#N)ccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])c(C)c1 ZINC000506721360 1001504682 /nfs/dbraw/zinc/50/46/82/1001504682.db2.gz AKMIAYRUHTTXFW-UHFFFAOYSA-N -2 3 423.450 3.861 20 30 HHEDHL C=CCCCN(C)C(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC000436537867 981428033 /nfs/dbraw/zinc/42/80/33/981428033.db2.gz PLPYWKQEHNVZDS-UHFFFAOYSA-N -2 3 408.907 3.885 20 30 HHEDHL C=CCN(C(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-])C1CC1 ZINC000436765598 981552976 /nfs/dbraw/zinc/55/29/76/981552976.db2.gz QBGZBONUEGIYPB-UHFFFAOYSA-N -2 3 406.891 3.637 20 30 HHEDHL Cc1ccc(NC(=O)c2ccc(C#N)c([O-])c2)cc1S(=O)(=O)[N-]c1ccccc1 ZINC000442866720 985251361 /nfs/dbraw/zinc/25/13/61/985251361.db2.gz MIMUDXRABTYZLL-UHFFFAOYSA-N -2 3 407.451 3.625 20 30 HHEDHL C=C[C@@](C)(CC)C(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1[O-] ZINC000443123723 985391753 /nfs/dbraw/zinc/39/17/53/985391753.db2.gz NTDTUJYOLYNNHW-FQEVSTJZSA-N -2 3 404.488 3.742 20 30 HHEDHL Cc1nc(C=Cc2cccc(OCc3ccccc3C#N)c2)[n-]c(=O)c1CC(=O)[O-] ZINC000504740439 1000349463 /nfs/dbraw/zinc/34/94/63/1000349463.db2.gz GYGQODCPHFWNDI-MDZDMXLPSA-N -2 3 401.422 3.739 20 30 HHEDHL O=C([N-][C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F)c1n[nH]c(=O)[n-]1 ZINC000543392095 1008982725 /nfs/dbraw/zinc/98/27/25/1008982725.db2.gz HFNZTLSBIDSADY-SSDOTTSWSA-N -2 3 422.207 3.581 20 30 HHEDHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)CCCCCC#N)c1 ZINC000588264532 1072975688 /nfs/dbraw/zinc/97/56/88/1072975688.db2.gz QTKDGRBKHJSLRA-UHFFFAOYSA-N -2 3 417.487 3.614 20 30 HHEDHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(OC(C)C)c(C#N)c2)c(C)c1CC(=O)[O-] ZINC000542941425 1013774013 /nfs/dbraw/zinc/77/40/13/1013774013.db2.gz LBUDPGXYICXYBM-UHFFFAOYSA-N -2 3 416.499 3.699 20 30 HHEDHL COc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3C#N)cc2)cc1C(=O)[O-] ZINC000409877000 973343597 /nfs/dbraw/zinc/34/35/97/973343597.db2.gz VTDUJSJHULACFV-UHFFFAOYSA-N -2 3 424.434 3.858 20 30 HHEDHL CCc1cc(=O)[n-]c(-c2cccc([N-]S(=O)(=O)c3cc(C#N)ccc3Cl)c2)n1 ZINC000479491142 999441926 /nfs/dbraw/zinc/44/19/26/999441926.db2.gz UUWZVOGPERWNQU-UHFFFAOYSA-N -2 3 414.874 3.737 20 30 HHEDHL C=CCC(CC=C)C(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1[O-] ZINC000531833357 1006457873 /nfs/dbraw/zinc/45/78/73/1006457873.db2.gz WQWQDCNNYCQFCG-UHFFFAOYSA-N -2 3 416.499 3.909 20 30 HHEDHL N#Cc1ccc(S(=O)(=O)[N-]c2c(Cl)cccc2C(=O)[O-])c(C(F)(F)F)c1 ZINC000547869312 1010458104 /nfs/dbraw/zinc/45/81/04/1010458104.db2.gz GTUCIDJGUBDJKG-UHFFFAOYSA-N -2 3 404.753 3.729 20 30 HHEDHL COc1ccc([O-])c(S(=O)(=O)[N-]c2cccc(COc3ccc(CC#N)cc3)c2)c1 ZINC000537197361 1012614541 /nfs/dbraw/zinc/61/45/41/1012614541.db2.gz ZXKCNYJUTDRLQU-UHFFFAOYSA-N -2 3 424.478 3.847 20 30 HHEDHL Cc1ccc(S(=O)(=O)[N-]c2ccc(OC(F)(F)F)c(C#N)c2)c(C)c1C(=O)[O-] ZINC000442231970 984751213 /nfs/dbraw/zinc/75/12/13/984751213.db2.gz BGNJSRYKVDEDGV-UHFFFAOYSA-N -2 3 414.361 3.573 20 30 HHEDHL Cc1nc(C=Cc2cccc(OCc3cccc(C#N)c3)c2)[n-]c(=O)c1CC(=O)[O-] ZINC000504730690 1000345190 /nfs/dbraw/zinc/34/51/90/1000345190.db2.gz NNDYMWKFIHGWTG-HJWRWDBZSA-N -2 3 401.422 3.739 20 30 HHEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(Br)cc(Cl)c1[O-] ZINC000534941234 1006980856 /nfs/dbraw/zinc/98/08/56/1006980856.db2.gz QRRNLRRUGAGWOG-UHFFFAOYSA-N -2 3 424.682 3.969 20 30 HHEDHL N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1Cl ZINC000547894173 1010462461 /nfs/dbraw/zinc/46/24/61/1010462461.db2.gz KPPGFXIFAYUQAN-UHFFFAOYSA-N -2 3 404.753 3.729 20 30 HHEDHL O=C([N-][C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F)[C@H]1CCC(=O)[N-]1 ZINC000541243044 1011921991 /nfs/dbraw/zinc/92/19/91/1011921991.db2.gz YWQUGPUEKXYBHL-MWLCHTKSSA-N -2 3 422.247 3.722 20 30 HHEDHL O=C([N-][C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F)[C@H]1CCC(=O)[N-]1 ZINC000541243042 1011922542 /nfs/dbraw/zinc/92/25/42/1011922542.db2.gz YWQUGPUEKXYBHL-KOLCDFICSA-N -2 3 422.247 3.722 20 30 HHEDHL N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)ccc2[O-])o1 ZINC000497110425 1001271384 /nfs/dbraw/zinc/27/13/84/1001271384.db2.gz YGGNBZUIPVEWIV-UHFFFAOYSA-N -2 3 417.830 3.563 20 30 HHEDHL C=CCC1(C(=O)Nc2cc(S(=O)(=O)[N-]c3ccccc3OC)ccc2[O-])CCC1 ZINC000480614086 999841741 /nfs/dbraw/zinc/84/17/41/999841741.db2.gz RHFLSLFJKUENKL-UHFFFAOYSA-N -2 3 416.499 3.887 20 30 HHEDHL CCc1cc(=O)[n-]c(-c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3Cl)c2)n1 ZINC000502814854 1005228695 /nfs/dbraw/zinc/22/86/95/1005228695.db2.gz MRSAGPJELSNSBK-UHFFFAOYSA-N -2 3 414.874 3.737 20 30 HHEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2Cl)c(C(F)(F)F)c1 ZINC000547896048 1010462905 /nfs/dbraw/zinc/46/29/05/1010462905.db2.gz KQTBLFSSVKCXKW-UHFFFAOYSA-N -2 3 404.753 3.729 20 30 HHEDHL O=C([N-][C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F)[C@@H]1CCC(=O)[N-]1 ZINC000541243048 1011922476 /nfs/dbraw/zinc/92/24/76/1011922476.db2.gz YWQUGPUEKXYBHL-ONGXEEELSA-N -2 3 422.247 3.722 20 30 HHEDHL N#Cc1ccccc1Oc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000409871615 973338923 /nfs/dbraw/zinc/33/89/23/973338923.db2.gz RVRDMAICEJTBAM-UHFFFAOYSA-N -2 3 424.434 3.615 20 30 HHEDHL N#Cc1cc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)ccc1Oc1ccccc1 ZINC000488352963 999453424 /nfs/dbraw/zinc/45/34/24/999453424.db2.gz ICGAPBFTIDKKPR-UHFFFAOYSA-N -2 3 424.434 3.615 20 30 HHEDHL C=CCC(C)(C)C(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1[O-] ZINC000497091859 1001268085 /nfs/dbraw/zinc/26/80/85/1001268085.db2.gz DRQXYXKNESAAMZ-UHFFFAOYSA-N -2 3 404.488 3.742 20 30 HHEDHL N#Cc1cccc(Oc2ccc([N-]S(=O)(=O)c3ccc(OCC(=O)[O-])cc3)cc2)c1 ZINC000520187655 1009329050 /nfs/dbraw/zinc/32/90/50/1009329050.db2.gz XSTDPIHULFCJMO-UHFFFAOYSA-N -2 3 424.434 3.615 20 30 HHEDHL Cc1cc([N-]S(=O)(=O)c2ccc(C#N)c(Cl)c2)ccc1-n1cccc1C(=O)[O-] ZINC000110634063 969698596 /nfs/dbraw/zinc/69/85/96/969698596.db2.gz ODDUONXJVASKBA-UHFFFAOYSA-N -2 3 415.858 3.810 20 30 HHEDHL COc1cc(C#N)ccc1Oc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000509613487 1003981322 /nfs/dbraw/zinc/98/13/22/1003981322.db2.gz MFUFFAHNPZXXBA-UHFFFAOYSA-N -2 3 424.434 3.858 20 30 HHEDHL C=CC1CCN(C(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2[O-])CC1 ZINC000436551889 981437244 /nfs/dbraw/zinc/43/72/44/981437244.db2.gz BBEAYVSMZUAFIS-UHFFFAOYSA-N -2 3 420.918 3.885 20 30 HHEDHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(OC(F)(F)F)c(C#N)c2)cc1C(=O)[O-] ZINC000442227377 984746699 /nfs/dbraw/zinc/74/66/99/984746699.db2.gz FCZMSYPBIJOJLI-UHFFFAOYSA-N -2 3 414.361 3.573 20 30 HHEDHL COc1ccc([O-])c(S(=O)(=O)[N-]c2cccc(OCc3cccc(C#N)c3)c2)c1 ZINC000539400174 1007708320 /nfs/dbraw/zinc/70/83/20/1007708320.db2.gz BFUSUEJNOGSGRD-UHFFFAOYSA-N -2 3 410.451 3.652 20 30 HHEDHL COc1ccc(S(=O)(=O)[N-]c2ccc(Oc3cccc(C#N)c3)cc2)cc1C(=O)[O-] ZINC000520927334 1009982555 /nfs/dbraw/zinc/98/25/55/1009982555.db2.gz ZXXPOMCUFSWROI-UHFFFAOYSA-N -2 3 424.434 3.858 20 30 HHEDHL Cc1cc(S(=O)(=O)[N-]c2ccc(C(C)(C)C#N)cc2)ccc1OCCCC(=O)[O-] ZINC000523185693 1011669401 /nfs/dbraw/zinc/66/94/01/1011669401.db2.gz UNTNRQCHJPEPHU-UHFFFAOYSA-N -2 3 416.499 3.841 20 30 HHEDHL Cc1ccc(NC(=O)c2ccc(C#N)c([O-])c2)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000442864364 985250737 /nfs/dbraw/zinc/25/07/37/985250737.db2.gz CTECUPHWFQCHLS-UHFFFAOYSA-N -2 3 407.451 3.625 20 30 HHEDHL N#Cc1cccc(Oc2ccc([N-]S(=O)(=O)c3ccc(CC(=O)[O-])cc3)cc2)c1 ZINC000481975627 994868644 /nfs/dbraw/zinc/86/86/44/994868644.db2.gz HJLGDKGFBQEABP-UHFFFAOYSA-N -2 3 408.435 3.778 20 30 HHEDHL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Oc2ccnc(C#N)c2)cc1 ZINC000515931753 1006772998 /nfs/dbraw/zinc/77/29/98/1006772998.db2.gz VVQCDUHXXKRPJA-UHFFFAOYSA-N -2 3 409.423 3.553 20 30 HHEDHL N#Cc1cccc(Oc2ccc([N-]S(=O)(=O)c3ccc([O-])c([N+](=O)[O-])c3)cc2)c1 ZINC000517520127 1007740802 /nfs/dbraw/zinc/74/08/02/1007740802.db2.gz VXRWQNZALVMYKG-UHFFFAOYSA-N -2 3 411.395 3.765 20 30 HHEDHL C=CCN(CC=C)C(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC000436757163 981548084 /nfs/dbraw/zinc/54/80/84/981548084.db2.gz HCVWHYOBQNAAPS-UHFFFAOYSA-N -2 3 406.891 3.661 20 30 HHEDHL N#Cc1ccc(C(=O)Nc2ccc(F)c([N-]S(=O)(=O)c3cccs3)c2)cc1[O-] ZINC000442737357 985195309 /nfs/dbraw/zinc/19/53/09/985195309.db2.gz LPWFHALWXJRRLW-UHFFFAOYSA-N -2 3 417.443 3.518 20 30 HHEDHL C=CCCC1(C(=O)Nc2cc(S(=O)(=O)[N-]c3ccccc3OC)ccc2[O-])CC1 ZINC000476543070 997034407 /nfs/dbraw/zinc/03/44/07/997034407.db2.gz ICYVWHQGSVZUEC-UHFFFAOYSA-N -2 3 416.499 3.887 20 30 HHEDHL N#Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2OC(F)(F)F)c(Cl)c1 ZINC000486081488 998528587 /nfs/dbraw/zinc/52/85/87/998528587.db2.gz NBWOTERMOKVVAH-UHFFFAOYSA-N -2 3 420.752 3.609 20 30 HHEDHL N#Cc1cc([N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)ccc1Oc1ccccc1 ZINC000488382642 999467570 /nfs/dbraw/zinc/46/75/70/999467570.db2.gz FDOXGYUDIGFNBA-UHFFFAOYSA-N -2 3 411.395 3.765 20 30 HHEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(Cl)cc(Br)c1[O-] ZINC000531133866 1006010984 /nfs/dbraw/zinc/01/09/84/1006010984.db2.gz BASNIGFYPFDYRM-UHFFFAOYSA-N -2 3 424.682 3.969 20 30 HHEDHL O=C([N-][C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F)c1n[nH]c(=O)[n-]1 ZINC000543392096 1008982555 /nfs/dbraw/zinc/98/25/55/1008982555.db2.gz HFNZTLSBIDSADY-ZETCQYMHSA-N -2 3 422.207 3.581 20 30 HHEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1c([O-])cc(Br)cc1Cl ZINC000552198573 1012209617 /nfs/dbraw/zinc/20/96/17/1012209617.db2.gz HJFFNDBOGOSKPH-UHFFFAOYSA-N -2 3 424.682 3.969 20 30 HHEDHL N#Cc1ccccc1Oc1ccc([N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000409869606 973336987 /nfs/dbraw/zinc/33/69/87/973336987.db2.gz JMHIXDUTCQNGSC-UHFFFAOYSA-N -2 3 411.395 3.765 20 30 HHEDHL Cc1cc(Oc2ncccc2C#N)ccc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1C ZINC000477429148 998121574 /nfs/dbraw/zinc/12/15/74/998121574.db2.gz QMAWJWCQFALEMS-UHFFFAOYSA-N -2 3 423.450 3.861 20 30 HHEDHL CC(C)(C)[C@H](C#N)NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC000436578434 981456338 /nfs/dbraw/zinc/45/63/38/981456338.db2.gz VSBTWLNSUKCEHT-KRWDZBQOSA-N -2 3 421.906 3.514 20 30 HHEDHL Cc1cc(S(=O)(=O)[N-]c2ccc(OC(F)(F)F)c(C#N)c2)cc(C(=O)[O-])c1C ZINC000442246467 984768373 /nfs/dbraw/zinc/76/83/73/984768373.db2.gz COEVMGAPWXDECK-UHFFFAOYSA-N -2 3 414.361 3.573 20 30 HHEDHL Cc1cc(C(=O)[O-])ccc1S(=O)(=O)[N-]c1ccc(OCc2cccc(C#N)c2)cc1 ZINC000466293454 991543684 /nfs/dbraw/zinc/54/36/84/991543684.db2.gz NQWQRSGMBXNVHQ-UHFFFAOYSA-N -2 3 422.462 3.945 20 30 HHEDHL Cc1c(C(=O)[O-])cccc1S(=O)(=O)[N-]c1ccc(OCc2cccc(C#N)c2)cc1 ZINC000477430776 998125524 /nfs/dbraw/zinc/12/55/24/998125524.db2.gz YIFOFPFLXOYXFZ-UHFFFAOYSA-N -2 3 422.462 3.945 20 30 HHEDHL COc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3)c(C#N)c2)cc1C(=O)[O-] ZINC000488326275 999441541 /nfs/dbraw/zinc/44/15/41/999441541.db2.gz CUQHHCHRALJGFJ-UHFFFAOYSA-N -2 3 424.434 3.858 20 30 HHEDHL C=C1CCN(C(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2[O-])CC1 ZINC000436571568 981451885 /nfs/dbraw/zinc/45/18/85/981451885.db2.gz WHVOVYVDXXWTDR-UHFFFAOYSA-N -2 3 406.891 3.639 20 30 HHEDHL N#Cc1ccccc1Oc1ccc([N-]S(=O)(=O)c2ccc(CC(=O)[O-])cc2)cc1 ZINC000481976548 994870425 /nfs/dbraw/zinc/87/04/25/994870425.db2.gz ZSRHNQGEGOXTCU-UHFFFAOYSA-N -2 3 408.435 3.778 20 30 HHEDHL O=C([N-][C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F)[C@@H]1CCC(=O)[N-]1 ZINC000541243035 1011922514 /nfs/dbraw/zinc/92/25/14/1011922514.db2.gz YWQUGPUEKXYBHL-GXSJLCMTSA-N -2 3 422.247 3.722 20 30 HHEDHL N#Cc1ccc(CSc2nnc([N-]C(=O)c3cc([O-])ccc3[N+](=O)[O-])s2)cc1 ZINC000507809772 1002358661 /nfs/dbraw/zinc/35/86/61/1002358661.db2.gz VZNHVHXAPSFNPE-UHFFFAOYSA-N -2 3 413.440 3.568 20 30 HHEDHL C=C[C@](C)(CC)C(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1[O-] ZINC000443123724 985391804 /nfs/dbraw/zinc/39/18/04/985391804.db2.gz NTDTUJYOLYNNHW-HXUWFJFHSA-N -2 3 404.488 3.742 20 30 HHEDHL COc1ccc([O-])c(S(=O)(=O)[N-]c2ccccc2COc2ccc(CC#N)cc2)c1 ZINC000540497852 1008456057 /nfs/dbraw/zinc/45/60/57/1008456057.db2.gz GYTXVBQFUXVDRY-UHFFFAOYSA-N -2 3 424.478 3.847 20 30 HHEDHL Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3ccc(C#N)c([O-])c3)cc2)cc1 ZINC000442893393 985265133 /nfs/dbraw/zinc/26/51/33/985265133.db2.gz GQMCCBVHZLMBDR-UHFFFAOYSA-N -2 3 407.451 3.625 20 30 HHEDHL N#Cc1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(CC(=O)[O-])cc3)cc2)cc1 ZINC000481980492 994876296 /nfs/dbraw/zinc/87/62/96/994876296.db2.gz MLKZCUFTUISDKW-UHFFFAOYSA-N -2 3 408.435 3.778 20 30 HHEDHL Cc1nc(C=Cc2cccc(OCc3ccccc3C#N)c2)[n-]c(=O)c1CC(=O)[O-] ZINC000504740438 1000349361 /nfs/dbraw/zinc/34/93/61/1000349361.db2.gz GYGQODCPHFWNDI-KTKRTIGZSA-N -2 3 401.422 3.739 20 30 HHEDHL N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]c1c(Cl)cccc1C(=O)[O-] ZINC000548197173 1010559361 /nfs/dbraw/zinc/55/93/61/1010559361.db2.gz ZAGMZIICJPZMTO-UHFFFAOYSA-N -2 3 404.753 3.729 20 30 HHEDHL N#Cc1cccc(COc2ccc([N-]S(=O)(=O)c3ccc(CC(=O)[O-])cc3)cc2)c1 ZINC000481944709 994822372 /nfs/dbraw/zinc/82/23/72/994822372.db2.gz IAKSNLDXGOFNRQ-UHFFFAOYSA-N -2 3 422.462 3.565 20 30 HHEDHL Cc1cc(C)c(S(=O)(=O)[N-]c2cccc(OCCCC#N)c2)c(C)c1CC(=O)[O-] ZINC000542008707 1012892323 /nfs/dbraw/zinc/89/23/23/1012892323.db2.gz NQNUJKHBBSUQKV-UHFFFAOYSA-N -2 3 416.499 3.722 20 30 HHEDHL N#Cc1ccc([O-])c(NC(=O)c2c[n-]c3c(Cl)cc(Br)cc3c2=O)c1 ZINC000760836425 1074360075 /nfs/dbraw/zinc/36/00/75/1074360075.db2.gz BPJDJVQHKXWOOK-UHFFFAOYSA-N -2 3 418.634 3.774 20 30 HHEDHL N#Cc1ccc([O-])c(NC(=O)c2cnc3c(Cl)cc(Br)cc3c2[O-])c1 ZINC000760836425 1074360084 /nfs/dbraw/zinc/36/00/84/1074360084.db2.gz BPJDJVQHKXWOOK-UHFFFAOYSA-N -2 3 418.634 3.774 20 30 HHEDHL CC(C)N(CCC#N)C(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC000537637951 1013194319 /nfs/dbraw/zinc/19/43/19/1013194319.db2.gz BNBILSFOGKWDGB-UHFFFAOYSA-N -2 3 421.906 3.611 20 30 HHEDHL Cc1cc(S(=O)(=O)[N-]c2ccc(OCc3cccc(C#N)c3)cc2)ccc1C(=O)[O-] ZINC000506644441 1001481261 /nfs/dbraw/zinc/48/12/61/1001481261.db2.gz CFZBFKFYDICYQN-UHFFFAOYSA-N -2 3 422.462 3.945 20 30 HHEDHL COc1cc(C#N)ccc1Oc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1 ZINC000509613870 1003981515 /nfs/dbraw/zinc/98/15/15/1003981515.db2.gz PWAWQVFJWUGTJS-UHFFFAOYSA-N -2 3 424.434 3.858 20 30 HHEDHL