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(S(=O)(=O)[N-]c2ccc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)cc1 ZINC000033253465 556893756 /nfs/dbraw/zinc/89/37/56/556893756.db2.gz SQVHUVMXVOHJIE-UHFFFAOYSA-N -2 3 438.549 4.945 50 0 IJAAHL COC(=O)C[C@H](c1ccc(C)cc1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096114201 569382726 /nfs/dbraw/zinc/38/27/26/569382726.db2.gz MMMDMGIDPUTDKC-HXUWFJFHSA-N -2 3 430.456 4.875 50 0 biogenic IJAAHL O=C([O-])C[C@@H]1c2c(nc3sccn32)Oc2ccc3c(=O)c(-c4ccc([O-])cc4)coc3c21 ZINC000218047809 569456135 /nfs/dbraw/zinc/45/61/35/569456135.db2.gz NHIGFBHDVMLRAI-AWEZNQCLSA-N -2 3 446.440 4.587 50 0 biogenic IJAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)CCC2CCCCC2)c1 ZINC000012630280 524644307 /nfs/dbraw/zinc/64/43/07/524644307.db2.gz PIUJLXRVCAVCLA-UHFFFAOYSA-N -2 3 432.542 4.501 50 0 IJAAHL CCCc1cc(=O)[n-]c(S[C@H](C)c2nc(=O)c3c(-c4cccs4)csc3[n-]2)n1 ZINC000011443603 557148344 /nfs/dbraw/zinc/14/83/44/557148344.db2.gz XDSMJZZSDSPRHS-SNVBAGLBSA-N -2 3 430.580 4.602 50 0 IJAAHL COC(=O)C[C@@H](c1ccccc1OC)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096116389 569383862 /nfs/dbraw/zinc/38/38/62/569383862.db2.gz SJELBIRFBQWOTO-KRWDZBQOSA-N -2 3 446.455 4.575 50 0 biogenic IJAAHL O=C([O-])Cc1c(-c2ccc(O)cc2)oc2cc([O-])c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000524730132 568904031 /nfs/dbraw/zinc/90/40/31/568904031.db2.gz WUVNDMDLYDJKSM-UHFFFAOYSA-N -2 3 428.396 4.912 50 0 biogenic IJAAHL O=C([O-])Cc1c(-c2ccc([O-])cc2)oc2cc(=O)c3c([O-])cc(-c4ccccc4)oc-3c21 ZINC000524730132 568904033 /nfs/dbraw/zinc/90/40/33/568904033.db2.gz WUVNDMDLYDJKSM-UHFFFAOYSA-N -3 3 428.396 4.912 50 0 biogenic IJAAHL O=[N+]([O-])c1ccc([O-])c(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3[O-])n2)c1 ZINC000252638272 568926597 /nfs/dbraw/zinc/92/65/97/568926597.db2.gz YASJQAHIGKEOQL-UHFFFAOYSA-N -2 3 427.420 4.576 50 0 IJAAHL Cc1ccc(-c2n[n-]c3c2[C@H](c2ccccc2F)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679116 569559758 /nfs/dbraw/zinc/55/97/58/569559758.db2.gz ZPZCAJXFULSLLX-QHCPKHFHSA-N -2 3 427.435 4.972 50 0 IJAAHL Cc1ccc(-c2[n-]nc3c2[C@H](c2ccccc2F)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679116 569559759 /nfs/dbraw/zinc/55/97/59/569559759.db2.gz ZPZCAJXFULSLLX-QHCPKHFHSA-N -2 3 427.435 4.972 50 0 IJAAHL Cc1ccc(-c2n[n-]c3c2[C@@H](c2ccccc2F)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679114 569559779 /nfs/dbraw/zinc/55/97/79/569559779.db2.gz ZPZCAJXFULSLLX-HSZRJFAPSA-N -2 3 427.435 4.972 50 0 IJAAHL Cc1ccc(-c2[n-]nc3c2[C@@H](c2ccccc2F)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679114 569559780 /nfs/dbraw/zinc/55/97/80/569559780.db2.gz ZPZCAJXFULSLLX-HSZRJFAPSA-N -2 3 427.435 4.972 50 0 IJAAHL Cc1noc(C(C)C)c1C(=O)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-] ZINC000012797016 526465088 /nfs/dbraw/zinc/46/50/88/526465088.db2.gz SQBQHKXQVMSULV-UHFFFAOYSA-N -2 3 449.916 4.519 50 0 IJAAHL CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1C(=O)[O-] ZINC000032962051 556580145 /nfs/dbraw/zinc/58/01/45/556580145.db2.gz QUNREXVQMIZFHK-UHFFFAOYSA-N -2 3 431.341 4.729 50 0 IJAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCCCCCC3)c(C(=O)[O-])c2)c(C)c1 ZINC000032962167 556580459 /nfs/dbraw/zinc/58/04/59/556580459.db2.gz PNRFNORWHLFQMD-UHFFFAOYSA-N -2 3 430.570 4.881 50 0 IJAAHL CCCC(=O)[N-][C@]([N-]c1ccc(Cl)cc1C(F)(F)F)(C(=O)OCC)C(F)(F)F ZINC000003663238 568753650 /nfs/dbraw/zinc/75/36/50/568753650.db2.gz WJBRWKBDYGQBHX-CQSZACIVSA-N -2 3 434.764 4.509 50 0 IJAAHL COC(=O)C[C@H](c1cccc(OC)c1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096113755 569382582 /nfs/dbraw/zinc/38/25/82/569382582.db2.gz ILVAZCFSLFMKQV-HXUWFJFHSA-N -2 3 446.455 4.575 50 0 biogenic IJAAHL COC(=O)C[C@H](c1cccc(OC)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115014 569383055 /nfs/dbraw/zinc/38/30/55/569383055.db2.gz ILJWEARXVABSCD-GOSISDBHSA-N -2 3 446.455 4.575 50 0 biogenic IJAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(NCc3ccccc3)c(Cl)c2)cc1C(=O)[O-] ZINC000072275406 556456096 /nfs/dbraw/zinc/45/60/96/556456096.db2.gz OSSRJGGYHAADGR-UHFFFAOYSA-N -2 3 430.913 4.760 50 0 IJAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c2)cc1 ZINC000033253590 556893960 /nfs/dbraw/zinc/89/39/60/556893960.db2.gz VMKDNGAWZKCWHZ-UHFFFAOYSA-N -2 3 448.585 4.703 50 0 IJAAHL O=C([O-])C[C@H]1c2c(nc3sccn32)Oc2ccc3c(=O)c(-c4ccc([O-])cc4)coc3c21 ZINC000218047738 569456137 /nfs/dbraw/zinc/45/61/37/569456137.db2.gz NHIGFBHDVMLRAI-CQSZACIVSA-N -2 3 446.440 4.587 50 0 biogenic IJAAHL COc1ccccc1[C@@H]1c2c([n-]nc2-c2ccccc2)C(=O)N1c1ccc(C(=O)[O-])cc1 ZINC000009679090 569559713 /nfs/dbraw/zinc/55/97/13/569559713.db2.gz GPHDJNDWDKFHFE-HSZRJFAPSA-N -2 3 425.444 4.533 50 0 IJAAHL COc1ccccc1[C@@H]1c2c(n[n-]c2-c2ccccc2)C(=O)N1c1ccc(C(=O)[O-])cc1 ZINC000009679090 569559714 /nfs/dbraw/zinc/55/97/14/569559714.db2.gz GPHDJNDWDKFHFE-HSZRJFAPSA-N -2 3 425.444 4.533 50 0 IJAAHL COc1ccccc1[C@H]1c2c([n-]nc2-c2ccccc2)C(=O)N1c1ccc(C(=O)[O-])cc1 ZINC000009679091 569559750 /nfs/dbraw/zinc/55/97/50/569559750.db2.gz GPHDJNDWDKFHFE-QHCPKHFHSA-N -2 3 425.444 4.533 50 0 IJAAHL COc1ccccc1[C@H]1c2c(n[n-]c2-c2ccccc2)C(=O)N1c1ccc(C(=O)[O-])cc1 ZINC000009679091 569559751 /nfs/dbraw/zinc/55/97/51/569559751.db2.gz GPHDJNDWDKFHFE-QHCPKHFHSA-N -2 3 425.444 4.533 50 0 IJAAHL Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c2)c1 ZINC000033253593 557327583 /nfs/dbraw/zinc/32/75/83/557327583.db2.gz ROZJFUAKMBFAEA-UHFFFAOYSA-N -2 3 432.586 4.921 50 0 IJAAHL CCCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](C(=O)[O-])C(C)C ZINC000039067149 557631794 /nfs/dbraw/zinc/63/17/94/557631794.db2.gz WUWUSLUEPMMCAU-QHCPKHFHSA-N -2 3 449.555 4.552 50 0 IJAAHL CCCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)[C@H](C(=O)[O-])C(C)C ZINC000039067149 557631798 /nfs/dbraw/zinc/63/17/98/557631798.db2.gz WUWUSLUEPMMCAU-QHCPKHFHSA-N -2 3 449.555 4.552 50 0 IJAAHL COc1ccc(/C=C/c2nc(-c3ccccc3[O-])n(-c3ccccc3C(=O)[O-])n2)cc1OC ZINC000072370103 556780699 /nfs/dbraw/zinc/78/06/99/556780699.db2.gz FLTDPZXYFRFCRX-WYMLVPIESA-N -2 3 443.459 4.526 50 0 IJAAHL COC(=O)C[C@@H](c1ccc([O-])c(Cl)c1)c1oc(CSc2ccccc2)cc(=O)c1[O-] ZINC000095478323 569373524 /nfs/dbraw/zinc/37/35/24/569373524.db2.gz HDJPOAXVUQQLIT-INIZCTEOSA-N -2 3 446.908 4.692 50 0 IJAAHL CC(C)S(=O)(=O)[N-]c1ccsc1-c1ccc(-c2ccc(C(=O)[O-])cc2C#N)cc1 ZINC000043151251 556114516 /nfs/dbraw/zinc/11/45/16/556114516.db2.gz VBTSETQAHJSXHL-UHFFFAOYSA-N -2 3 426.519 4.802 50 0 IJAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N(C)Cc2ccccc2)c(C)c1 ZINC000033253900 556894344 /nfs/dbraw/zinc/89/43/44/556894344.db2.gz PVGBRZHXOBAHGV-UHFFFAOYSA-N -2 3 438.549 4.747 50 0 IJAAHL CCOc1ccccc1[C@H]1CC(c2c(=O)[n-]c(=S)n(C)c2[O-])=Nc2ccccc2S1 ZINC000101495033 557288785 /nfs/dbraw/zinc/28/87/85/557288785.db2.gz NUBSAZCEQDZMRJ-GOSISDBHSA-N -2 3 439.562 4.905 50 0 IJAAHL COC(=O)C[C@H](c1ccc([O-])c(Cl)c1)c1oc(CSc2ccccc2)cc(=O)c1[O-] ZINC000095478324 569373454 /nfs/dbraw/zinc/37/34/54/569373454.db2.gz HDJPOAXVUQQLIT-MRXNPFEDSA-N -2 3 446.908 4.692 50 0 IJAAHL CCOc1ccccc1[C@@H]1CC(c2c(=O)[n-]c(=S)n(C)c2[O-])=Nc2ccccc2S1 ZINC000101495030 557288754 /nfs/dbraw/zinc/28/87/54/557288754.db2.gz NUBSAZCEQDZMRJ-SFHVURJKSA-N -2 3 439.562 4.905 50 0 IJAAHL O=C([O-])C[C@H]1c2cccnc2Oc2cc(=O)c3c([O-])c(-c4ccc(Cl)cc4)coc-3c21 ZINC000253400284 569264786 /nfs/dbraw/zinc/26/47/86/569264786.db2.gz DULZSECCWCBPIE-AWEZNQCLSA-N -2 3 435.819 4.926 50 0 biogenic IJAAHL Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc(N2CCCCCCC2)c(C(=O)[O-])c1 ZINC000032962197 556580699 /nfs/dbraw/zinc/58/06/99/556580699.db2.gz GIMXSXTUPBJJEY-UHFFFAOYSA-N -2 3 436.961 4.918 50 0 IJAAHL COc1cccc([C@H]2c3c([n-]nc3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)c1 ZINC000008667114 562960581 /nfs/dbraw/zinc/96/05/81/562960581.db2.gz DTABBKIZIHGZTM-QHCPKHFHSA-N -2 3 425.444 4.533 50 0 IJAAHL COc1cccc([C@H]2c3c(n[n-]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)c1 ZINC000008667114 562960583 /nfs/dbraw/zinc/96/05/83/562960583.db2.gz DTABBKIZIHGZTM-QHCPKHFHSA-N -2 3 425.444 4.533 50 0 IJAAHL COC(=O)C[C@H](c1ccc(OC)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114872 569383040 /nfs/dbraw/zinc/38/30/40/569383040.db2.gz FIAVFUXYPQFIJS-GOSISDBHSA-N -2 3 446.455 4.575 50 0 biogenic IJAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(N(CC)Cc3ccccc3)c(C(=O)[O-])c2)cc1 ZINC000033253324 556893489 /nfs/dbraw/zinc/89/34/89/556893489.db2.gz GPFNJHDUOLDMPO-UHFFFAOYSA-N -2 3 438.549 4.775 50 0 IJAAHL CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(C)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253440 556893791 /nfs/dbraw/zinc/89/37/91/556893791.db2.gz UMRGZCUFZMOHSB-UHFFFAOYSA-N -2 3 430.570 4.620 50 0 IJAAHL Cc1ccc(-c2n[n-]c3c2[C@H](c2cccc(O)c2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000008595571 556190278 /nfs/dbraw/zinc/19/02/78/556190278.db2.gz VGUQVYZXABOXCX-QHCPKHFHSA-N -2 3 425.444 4.539 50 0 in-vitro IJAAHL Cc1ccc(-c2[n-]nc3c2[C@H](c2cccc(O)c2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000008595571 556190280 /nfs/dbraw/zinc/19/02/80/556190280.db2.gz VGUQVYZXABOXCX-QHCPKHFHSA-N -2 3 425.444 4.539 50 0 in-vitro IJAAHL CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2C)cc1C(=O)[O-] ZINC000033253320 556893529 /nfs/dbraw/zinc/89/35/29/556893529.db2.gz BVKZNLFGNFXHRN-UHFFFAOYSA-N -2 3 438.549 4.829 50 0 IJAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c2)cc1 ZINC000033253586 556893865 /nfs/dbraw/zinc/89/38/65/556893865.db2.gz JJCUWARQHVHKIF-UHFFFAOYSA-N -2 3 432.586 4.866 50 0 IJAAHL CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCC3)cc2C(=O)[O-])cc1 ZINC000033007320 556655890 /nfs/dbraw/zinc/65/58/90/556655890.db2.gz AJSPRLZISXRURI-UHFFFAOYSA-N -2 3 430.570 4.765 50 0 IJAAHL COc1ccccc1[C@@H]1CC(c2c(=O)[n-]c(=S)n(C)c2[O-])=Nc2ccccc2S1 ZINC000101495028 557288517 /nfs/dbraw/zinc/28/85/17/557288517.db2.gz FSLWEEDZRLHPTP-KRWDZBQOSA-N -2 3 425.535 4.515 50 0 IJAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c2)c(C)c1 ZINC000033253583 556893941 /nfs/dbraw/zinc/89/39/41/556893941.db2.gz LKEZGKQKRBCTGI-UHFFFAOYSA-N -2 3 432.586 4.921 50 0 IJAAHL COc1ccccc1[C@H]1CC(c2c(=O)[n-]c(=S)n(C)c2[O-])=Nc2ccccc2S1 ZINC000101495029 557288619 /nfs/dbraw/zinc/28/86/19/557288619.db2.gz FSLWEEDZRLHPTP-QGZVFWFLSA-N -2 3 425.535 4.515 50 0 IJAAHL O=C([O-])C[C@@H]1c2cccnc2Oc2cc(=O)c3c([O-])c(-c4ccc(Cl)cc4)coc-3c21 ZINC000253400287 569264810 /nfs/dbraw/zinc/26/48/10/569264810.db2.gz DULZSECCWCBPIE-CQSZACIVSA-N -2 3 435.819 4.926 50 0 biogenic IJAAHL CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCC3)c(C(=O)[O-])c2)cc1 ZINC000032962110 519046458 /nfs/dbraw/zinc/04/64/58/519046458.db2.gz GWGCYIQNVWTAES-UHFFFAOYSA-N -2 3 430.570 4.864 50 0 IJAAHL O=C(Nc1ccccc1[O-])c1cccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000012507914 527429856 /nfs/dbraw/zinc/42/98/56/527429856.db2.gz FVGUCSCTUWFONP-UHFFFAOYSA-N -2 3 437.304 4.752 50 0 IJAAHL CC1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2C(=O)[O-])CC1 ZINC000032962074 556580008 /nfs/dbraw/zinc/58/00/08/556580008.db2.gz PQRYJDXPAMQHJJ-UHFFFAOYSA-N -2 3 443.352 4.729 50 0 IJAAHL CCCN(CCC)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1C(=O)[O-] ZINC000033253494 556893808 /nfs/dbraw/zinc/89/38/08/556893808.db2.gz XRBUOKMFPQTIAQ-UHFFFAOYSA-N -2 3 430.570 4.691 50 0 IJAAHL Cc1cccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3cccc(C)c3)c(C)cc2C)c1 ZINC000001230850 555686582 /nfs/dbraw/zinc/68/65/82/555686582.db2.gz TZRTYDQJPHTMLC-UHFFFAOYSA-N -2 3 444.578 4.522 50 0 IJAAHL Cc1[n-][nH]c(=O)c1C(c1cn(Cc2ccccc2Cl)c2ccccc12)c1c(C)[n-][nH]c1=O ZINC000006177556 556079514 /nfs/dbraw/zinc/07/95/14/556079514.db2.gz BSFXHEDVIBMBTQ-UHFFFAOYSA-N -2 3 447.926 4.997 50 0 IJAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)ccc1N1CCCCCCC1 ZINC000032962179 556580447 /nfs/dbraw/zinc/58/04/47/556580447.db2.gz WHRIPMGHEZZBDT-UHFFFAOYSA-N -2 3 442.581 4.835 50 0 IJAAHL COC(=O)C[C@H](c1ccccc1OC)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096115052 569382984 /nfs/dbraw/zinc/38/29/84/569382984.db2.gz FFFYYHNUZCGYDJ-LJQANCHMSA-N -2 3 446.455 4.575 50 0 biogenic IJAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)c(C)c1 ZINC000000628361 555513778 /nfs/dbraw/zinc/51/37/78/555513778.db2.gz DSEVZSULCYAXHN-UHFFFAOYSA-N -2 3 444.578 4.522 50 0 IJAAHL CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c2)cc1 ZINC000032962142 556581192 /nfs/dbraw/zinc/58/11/92/556581192.db2.gz ZGBXVBBGECAWIZ-UHFFFAOYSA-N -2 3 446.569 4.507 50 0 IJAAHL CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1cccc(C)c1 ZINC000020236357 557002284 /nfs/dbraw/zinc/00/22/84/557002284.db2.gz PTYQAZRLOPEHFB-UHFFFAOYSA-N -2 3 448.523 4.627 50 0 IJAAHL CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cc(C)ccc2C)cc1C(=O)[O-] ZINC000033253317 556893420 /nfs/dbraw/zinc/89/34/20/556893420.db2.gz CZDIZTVZPZBKBI-UHFFFAOYSA-N -2 3 438.549 4.829 50 0 IJAAHL COC(=O)C[C@@H](c1ccc(C)cc1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096114202 569382776 /nfs/dbraw/zinc/38/27/76/569382776.db2.gz MMMDMGIDPUTDKC-FQEVSTJZSA-N -2 3 430.456 4.875 50 0 biogenic IJAAHL Cc1ccc([O-])c(C(=O)c2cc(-c3nc4ccsc4c(=O)[n-]3)n(Cc3ccccc3)c2)c1 ZINC000012612109 525337645 /nfs/dbraw/zinc/33/76/45/525337645.db2.gz ZYHKMPCRIGHUSN-UHFFFAOYSA-N -2 3 441.512 4.746 50 0 IJAAHL O=C(c1cc(-c2nc3ccsc3c(=O)[n-]2)n(Cc2ccccc2)c1)c1cc(F)ccc1[O-] ZINC000012612066 526598015 /nfs/dbraw/zinc/59/80/15/526598015.db2.gz OJKPEXXSDVUMRE-UHFFFAOYSA-N -2 3 445.475 4.577 50 0 IJAAHL Cc1[n-][nH]c(=O)c1C(c1ccc(-c2ccc(C)c(Br)c2)o1)c1c(C)[n-][nH]c1=O ZINC000019812257 556919479 /nfs/dbraw/zinc/91/94/79/556919479.db2.gz MJTLZUPHXSAZRG-UHFFFAOYSA-N -2 3 443.301 4.672 50 0 IJAAHL CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cc(F)ccc2C)cc1C(=O)[O-] ZINC000033253329 556893739 /nfs/dbraw/zinc/89/37/39/556893739.db2.gz KQPXLTBYDTYURU-UHFFFAOYSA-N -2 3 442.512 4.660 50 0 IJAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)cc1C ZINC000033253478 556893779 /nfs/dbraw/zinc/89/37/79/556893779.db2.gz HBMOLZRSFUGZQP-UHFFFAOYSA-N -2 3 438.549 4.747 50 0 IJAAHL Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc(N(C)Cc2ccccc2)c(C(=O)[O-])c1 ZINC000033253480 556893711 /nfs/dbraw/zinc/89/37/11/556893711.db2.gz IUKLNRYHVMSXJG-UHFFFAOYSA-N -2 3 444.940 4.784 50 0 IJAAHL CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cc(C)cc(C)c2)cc1C(=O)[O-] ZINC000033253336 556893720 /nfs/dbraw/zinc/89/37/20/556893720.db2.gz QEEDYQLAKAGZOP-UHFFFAOYSA-N -2 3 438.549 4.829 50 0 IJAAHL CCCC(=O)[N-][C@@]([N-]c1ccc(Cl)cc1C(F)(F)F)(C(=O)OCC)C(F)(F)F ZINC000003663237 568753645 /nfs/dbraw/zinc/75/36/45/568753645.db2.gz WJBRWKBDYGQBHX-AWEZNQCLSA-N -2 3 434.764 4.509 50 0 IJAAHL COC(=O)C[C@@H](c1cccc(OC)c1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096113756 569382525 /nfs/dbraw/zinc/38/25/25/569382525.db2.gz ILVAZCFSLFMKQV-FQEVSTJZSA-N -2 3 446.455 4.575 50 0 biogenic IJAAHL COc1ccc([C@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=Nc3ccccc3S2)cc1 ZINC000101495521 557289251 /nfs/dbraw/zinc/28/92/51/557289251.db2.gz VDYBFOUEGLILCX-QGZVFWFLSA-N -2 3 425.535 4.515 50 0 IJAAHL O=C(Nc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-])c1cc2c(s1)CCC2 ZINC000034767658 568737958 /nfs/dbraw/zinc/73/79/58/568737958.db2.gz VABWDVOLNXXULO-UHFFFAOYSA-N -2 3 448.953 4.649 50 0 IJAAHL Cc1ccc(-c2n[n-]c3c2[C@@H](c2cccc(O)c2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000008595569 556190174 /nfs/dbraw/zinc/19/01/74/556190174.db2.gz VGUQVYZXABOXCX-HSZRJFAPSA-N -2 3 425.444 4.539 50 0 in-vitro IJAAHL Cc1ccc(-c2[n-]nc3c2[C@@H](c2cccc(O)c2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000008595569 556190177 /nfs/dbraw/zinc/19/01/77/556190177.db2.gz VGUQVYZXABOXCX-HSZRJFAPSA-N -2 3 425.444 4.539 50 0 in-vitro IJAAHL CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(C)CC3)cc2C(=O)[O-])cc1 ZINC000033007318 556655966 /nfs/dbraw/zinc/65/59/66/556655966.db2.gz CKLIYFHFBYEKGA-UHFFFAOYSA-N -2 3 430.570 4.620 50 0 IJAAHL CCCCN(CC)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1C(=O)[O-] ZINC000033253560 556893853 /nfs/dbraw/zinc/89/38/53/556893853.db2.gz JJVUICDYEJGBIE-UHFFFAOYSA-N -2 3 430.570 4.691 50 0 IJAAHL CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1C(=O)[O-] ZINC000033253620 556893876 /nfs/dbraw/zinc/89/38/76/556893876.db2.gz JRSRJSKFYBVRMP-UHFFFAOYSA-N -2 3 438.549 4.992 50 0 IJAAHL COC(=O)C[C@@H](c1cccc(OC)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115015 569383003 /nfs/dbraw/zinc/38/30/03/569383003.db2.gz ILJWEARXVABSCD-SFHVURJKSA-N -2 3 446.455 4.575 50 0 biogenic IJAAHL COC(=O)C[C@H](c1ccccc1OC)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096116388 569383605 /nfs/dbraw/zinc/38/36/05/569383605.db2.gz SJELBIRFBQWOTO-QGZVFWFLSA-N -2 3 446.455 4.575 50 0 biogenic IJAAHL COc1cccc([C@@H]2c3c([n-]nc3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)c1 ZINC000008667113 562960611 /nfs/dbraw/zinc/96/06/11/562960611.db2.gz DTABBKIZIHGZTM-HSZRJFAPSA-N -2 3 425.444 4.533 50 0 IJAAHL COc1cccc([C@@H]2c3c(n[n-]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)c1 ZINC000008667113 562960612 /nfs/dbraw/zinc/96/06/12/562960612.db2.gz DTABBKIZIHGZTM-HSZRJFAPSA-N -2 3 425.444 4.533 50 0 IJAAHL CCCc1cc(=O)[n-]c(SCc2nc(=O)c3c(-c4ccccc4Cl)csc3[n-]2)n1 ZINC000008966307 569491720 /nfs/dbraw/zinc/49/17/20/569491720.db2.gz LUHOGRRJLGMAGC-UHFFFAOYSA-N -2 3 444.969 4.633 50 0 IJAAHL Cc1ccc(-c2n[n-]c3c2[C@H](c2ccc(F)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679112 569559813 /nfs/dbraw/zinc/55/98/13/569559813.db2.gz YRWFJDWUJJVWKI-QHCPKHFHSA-N -2 3 427.435 4.972 50 0 IJAAHL Cc1ccc(-c2[n-]nc3c2[C@H](c2ccc(F)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679112 569559814 /nfs/dbraw/zinc/55/98/14/569559814.db2.gz YRWFJDWUJJVWKI-QHCPKHFHSA-N -2 3 427.435 4.972 50 0 IJAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000008984295 556238248 /nfs/dbraw/zinc/23/82/48/556238248.db2.gz BBLVBIHSCMRBDT-UHFFFAOYSA-N -2 3 442.878 4.713 50 0 IJAAHL Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c1 ZINC000033253591 556893820 /nfs/dbraw/zinc/89/38/20/556893820.db2.gz DENQWXDHXPSJJR-UHFFFAOYSA-N -2 3 436.549 4.752 50 0 IJAAHL CCn1c(CSc2nnc([N-]c3ccccc3F)s2)nc2cc(C(=O)[O-])ccc21 ZINC000002659458 569415814 /nfs/dbraw/zinc/41/58/14/569415814.db2.gz RRSACKWTFPVDLH-UHFFFAOYSA-N -2 3 429.502 4.781 50 0 IJAAHL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1[O-] ZINC000038169151 569462267 /nfs/dbraw/zinc/46/22/67/569462267.db2.gz QSYCRTOVGOHYHZ-WMZJFQQLSA-N -2 3 441.654 4.868 50 0 IJAAHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2)cc1 ZINC000002837059 555833780 /nfs/dbraw/zinc/83/37/80/555833780.db2.gz PVXBCUXBPKPWFA-UHFFFAOYSA-N -2 3 444.578 4.522 50 0 IJAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCCCCCC3)c(C(=O)[O-])c2)cc1C ZINC000032962195 556580651 /nfs/dbraw/zinc/58/06/51/556580651.db2.gz MHNOGFTYJHSXIC-UHFFFAOYSA-N -2 3 430.570 4.881 50 0 IJAAHL COc1ccccc1[C@H]1c2c([n-]nc2-c2ccc(C)cc2)C(=O)N1c1ccc(C(=O)[O-])cc1 ZINC000009679109 569559746 /nfs/dbraw/zinc/55/97/46/569559746.db2.gz GMTJIKUSLABAAA-DEOSSOPVSA-N -2 3 439.471 4.842 50 0 IJAAHL COc1ccccc1[C@H]1c2c(n[n-]c2-c2ccc(C)cc2)C(=O)N1c1ccc(C(=O)[O-])cc1 ZINC000009679109 569559747 /nfs/dbraw/zinc/55/97/47/569559747.db2.gz GMTJIKUSLABAAA-DEOSSOPVSA-N -2 3 439.471 4.842 50 0 IJAAHL COc1ccc([C@@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=Nc3ccccc3S2)cc1 ZINC000101495519 557288929 /nfs/dbraw/zinc/28/89/29/557288929.db2.gz VDYBFOUEGLILCX-KRWDZBQOSA-N -2 3 425.535 4.515 50 0 IJAAHL CCOc1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(CCC(=O)[O-])cc3)cc2)cc1 ZINC000009955261 562977893 /nfs/dbraw/zinc/97/78/93/562977893.db2.gz LGMSGBNDPYNZKP-UHFFFAOYSA-N -2 3 441.505 4.696 50 0 IJAAHL COC(=O)C[C@@H](c1ccc(OC)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114873 569383062 /nfs/dbraw/zinc/38/30/62/569383062.db2.gz FIAVFUXYPQFIJS-SFHVURJKSA-N -2 3 446.455 4.575 50 0 biogenic IJAAHL COC(=O)C[C@H](c1ccc(OC)cc1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096115942 569383413 /nfs/dbraw/zinc/38/34/13/569383413.db2.gz LHKPALGNWJXEFQ-HXUWFJFHSA-N -2 3 446.455 4.575 50 0 biogenic IJAAHL CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCC3)c(C(=O)[O-])c2)cc1 ZINC000032962103 556580389 /nfs/dbraw/zinc/58/03/89/556580389.db2.gz NHEISIQALJLEPM-UHFFFAOYSA-N -2 3 430.570 4.765 50 0 IJAAHL CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC[C@@H](C)C3)cc2C(=O)[O-])cc1 ZINC000033007326 556655790 /nfs/dbraw/zinc/65/57/90/556655790.db2.gz BXCVPWYVJQKDDP-QGZVFWFLSA-N -2 3 430.570 4.620 50 0 IJAAHL CC1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2C(=O)[O-])CC1 ZINC000033253444 556893727 /nfs/dbraw/zinc/89/37/27/556893727.db2.gz MNQCNFUKWGKOPN-UHFFFAOYSA-N -2 3 430.570 4.719 50 0 IJAAHL COC(=O)C[C@@H](c1ccccc1OC)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096115053 569383026 /nfs/dbraw/zinc/38/30/26/569383026.db2.gz FFFYYHNUZCGYDJ-IBGZPJMESA-N -2 3 446.455 4.575 50 0 biogenic IJAAHL COC(=O)C[C@@H](c1ccc(OC)cc1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096115943 569383424 /nfs/dbraw/zinc/38/34/24/569383424.db2.gz LHKPALGNWJXEFQ-FQEVSTJZSA-N -2 3 446.455 4.575 50 0 biogenic IJAAHL COc1ccccc1[C@@H]1c2c([n-]nc2-c2ccc(C)cc2)C(=O)N1c1ccc(C(=O)[O-])cc1 ZINC000009679107 569559742 /nfs/dbraw/zinc/55/97/42/569559742.db2.gz GMTJIKUSLABAAA-XMMPIXPASA-N -2 3 439.471 4.842 50 0 IJAAHL COc1ccccc1[C@@H]1c2c(n[n-]c2-c2ccc(C)cc2)C(=O)N1c1ccc(C(=O)[O-])cc1 ZINC000009679107 569559743 /nfs/dbraw/zinc/55/97/43/569559743.db2.gz GMTJIKUSLABAAA-XMMPIXPASA-N -2 3 439.471 4.842 50 0 IJAAHL CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC[C@H](C)C3)cc2C(=O)[O-])cc1 ZINC000033007328 556655846 /nfs/dbraw/zinc/65/58/46/556655846.db2.gz BXCVPWYVJQKDDP-KRWDZBQOSA-N -2 3 430.570 4.620 50 0 IJAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)c(C)c1 ZINC000033253453 556893732 /nfs/dbraw/zinc/89/37/32/556893732.db2.gz HHAKQJQTVCZLPF-UHFFFAOYSA-N -2 3 438.549 4.747 50 0 IJAAHL Cc1cccc([N-]S(=O)(=O)c2ccc(C)c([N-]S(=O)(=O)c3cc(C)ccc3C)c2)c1 ZINC000089672867 569161178 /nfs/dbraw/zinc/16/11/78/569161178.db2.gz BXLKQBOELHMHJD-UHFFFAOYSA-N -2 3 444.578 4.522 50 0 IJAAHL Cc1ccc(-c2n[n-]c3c2[C@@H](c2ccc(F)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679111 569559791 /nfs/dbraw/zinc/55/97/91/569559791.db2.gz YRWFJDWUJJVWKI-HSZRJFAPSA-N -2 3 427.435 4.972 50 0 IJAAHL Cc1ccc(-c2[n-]nc3c2[C@@H](c2ccc(F)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679111 569559792 /nfs/dbraw/zinc/55/97/92/569559792.db2.gz YRWFJDWUJJVWKI-HSZRJFAPSA-N -2 3 427.435 4.972 50 0 IJAAHL