smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OC)c1OCc1ccccc1C#N ZINC000408908916 556887007 /nfs/dbraw/zinc/88/70/07/556887007.db2.gz FAMQYSJFJFZWIY-YBFXNURJSA-N -1 1 447.516 3.131 40 30 IGEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000409065680 556941613 /nfs/dbraw/zinc/94/16/13/556941613.db2.gz ISGLLFJZKGEAIG-UHFFFAOYSA-N -1 1 426.469 3.056 40 30 IGEBMM CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Cl)c([O-])c(OCC)c2)C1=O ZINC000409076438 556944079 /nfs/dbraw/zinc/94/40/79/556944079.db2.gz AIKGMSOHECTGPJ-LCYFTJDESA-N -1 1 425.890 3.402 40 30 IGEBMM CCOc1cc([C@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)ccc1O ZINC000102330249 557301209 /nfs/dbraw/zinc/30/12/09/557301209.db2.gz NRCVAIQLJPYLIJ-LJQANCHMSA-N -1 1 436.512 3.429 40 30 IGEBMM CCN(CC)c1ccc([C@H]2c3c(=O)[n-]c(N4CCOCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020673840 520923845 /nfs/dbraw/zinc/92/38/45/520923845.db2.gz YRPNPCRXFFSXOI-HXUWFJFHSA-N -1 1 449.555 3.017 40 30 IGEBMM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1 ZINC000002889848 555859403 /nfs/dbraw/zinc/85/94/03/555859403.db2.gz HFEFXIANRULXOU-UHFFFAOYSA-N -1 1 434.474 3.148 40 30 IGEBMM CCCCNC([O-])=NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1 ZINC000002889848 555859404 /nfs/dbraw/zinc/85/94/04/555859404.db2.gz HFEFXIANRULXOU-UHFFFAOYSA-N -1 1 434.474 3.148 40 30 IGEBMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])c(Cl)c3)c2C)C(=O)[N-]C1=S ZINC000408901646 556882899 /nfs/dbraw/zinc/88/28/99/556882899.db2.gz AAOHDERINFQRJG-OQLLNIDSSA-N -1 1 444.900 3.468 40 30 IGEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OCC)c1OCc1ccccc1F ZINC000409070659 556945039 /nfs/dbraw/zinc/94/50/39/556945039.db2.gz OHIJOARRMSFJHU-UHFFFAOYSA-N -1 1 440.496 3.446 40 30 IGEBMM O=C1CCCC2=C1[C@H](c1cccc3ccccc31)c1c(=O)[n-]c(N3CCOCC3)nc1N2 ZINC000020673879 526969817 /nfs/dbraw/zinc/96/98/17/526969817.db2.gz XDEXBMABAVQHGH-FQEVSTJZSA-N -1 1 428.492 3.324 40 30 IGEBMM C=CCN1C(=O)/C(=C/c2cc(OC)c(OC(C)C)cc2Br)C(=O)[N-]C1=S ZINC000408900963 556882290 /nfs/dbraw/zinc/88/22/90/556882290.db2.gz ARPGBSZQQKEHHY-KPKJPENVSA-N -1 1 439.331 3.058 40 30 IGEBMM N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(C(=O)[O-])cc4)C3=O)o2)cc1 ZINC000409188831 569287038 /nfs/dbraw/zinc/28/70/38/569287038.db2.gz AYNLDRVSDIORJP-WOJGMQOQSA-N -1 1 443.440 3.348 40 30 IGEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OCC)c1OCc1cccc(F)c1 ZINC000409066540 556941863 /nfs/dbraw/zinc/94/18/63/556941863.db2.gz BAFXJTKZQHKLLS-UHFFFAOYSA-N -1 1 440.496 3.446 40 30 IGEBMM CCN1C(=O)C(=N[N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(Br)ccc21 ZINC000409190967 556991701 /nfs/dbraw/zinc/99/17/01/556991701.db2.gz CYJRRLOFBLJVEI-XDJHFCHBSA-N -1 1 434.206 3.448 40 30 IGEBMM O=[N+]([O-])c1ccc(N=NCc2cc([N+](=O)[O-])cc(Br)c2[O-])c([N+](=O)[O-])c1 ZINC000112254793 557238487 /nfs/dbraw/zinc/23/84/87/557238487.db2.gz UVHMAZDEBXDTNB-GIDUJCDVSA-N -1 1 426.139 3.325 40 30 IGEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC)c(Br)c2)C(=O)[N-]C1=S ZINC000408903708 556886093 /nfs/dbraw/zinc/88/60/93/556886093.db2.gz WXTPEGUJODYQTR-UXBLZVDNSA-N -1 1 429.723 3.314 40 30 IGEBMM Cc1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N=C3C=CC(C(=O)[O-])C=C3)C2)ccc1Cl ZINC000409416048 557110643 /nfs/dbraw/zinc/11/06/43/557110643.db2.gz WENRNZQURKRLTF-OAHLLOKOSA-N -1 1 436.917 3.470 40 30 IGEBMM COc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)c1O ZINC000035657104 556227184 /nfs/dbraw/zinc/22/71/84/556227184.db2.gz DUYFWDMJTZLIDY-KYOLTIPMSA-N -1 1 429.410 3.241 40 30 IGEBMM C=CCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)OC)ccc3Cl)o2)C(=O)[N-]C1=S ZINC000408901671 556882770 /nfs/dbraw/zinc/88/27/70/556882770.db2.gz AGDJPXYWJDRSJF-GXDHUFHOSA-N -1 1 430.869 3.199 40 30 IGEBMM COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)c1 ZINC000222735991 568660569 /nfs/dbraw/zinc/66/05/69/568660569.db2.gz GXHLCXJUFLWTOV-UHFFFAOYSA-N -1 1 437.477 3.385 40 30 IGEBMM Cc1ccc(-c2c(C#N)c(S)n([N-]S(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)cc1 ZINC000102956679 568890905 /nfs/dbraw/zinc/89/09/05/568890905.db2.gz GWQZGYKFYREBON-UHFFFAOYSA-N -1 1 436.518 3.097 40 30 IGEBMM CCOc1cc([C@@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)ccc1O ZINC000102330247 557301071 /nfs/dbraw/zinc/30/10/71/557301071.db2.gz NRCVAIQLJPYLIJ-IBGZPJMESA-N -1 1 436.512 3.429 40 30 IGEBMM C=CC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cc(OC)ccc1OC ZINC000013139014 518684222 /nfs/dbraw/zinc/68/42/22/518684222.db2.gz BFNBGAKFAOZZJW-PLGLAXGTSA-N -1 1 438.509 3.007 40 30 IGEBMM C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c2ccccc21 ZINC000409191773 556992024 /nfs/dbraw/zinc/99/20/24/556992024.db2.gz MZIZRTXSGSQIKB-LDADJPATSA-N -1 1 431.473 3.357 40 30 IGEBMM Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N=C3C=CC(C(=O)[O-])C=C3)C2)cc1Cl ZINC000409416027 557110620 /nfs/dbraw/zinc/11/06/20/557110620.db2.gz YVEOAERJMWTIDU-HNNXBMFYSA-N -1 1 436.917 3.470 40 30 IGEBMM CCOC(=O)c1ccc(-c2nnc([N-]C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)cc1 ZINC000020496087 521461726 /nfs/dbraw/zinc/46/17/26/521461726.db2.gz YJXJQOIKUBRPCP-UHFFFAOYSA-N -1 1 427.329 3.366 40 30 IGEBMM Cn1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])cn1 ZINC000020816268 527144720 /nfs/dbraw/zinc/14/47/20/527144720.db2.gz JTZSYAJMZMEISO-DJKKODMXSA-N -1 1 434.865 3.229 40 30 IGEBMM COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000013454270 525222287 /nfs/dbraw/zinc/22/22/87/525222287.db2.gz RSBCTAZYOOYJAC-HXUWFJFHSA-N -1 1 443.427 3.286 40 30 IGEBMM COc1ccc([C@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c(OC)c1 ZINC000022607057 525439107 /nfs/dbraw/zinc/43/91/07/525439107.db2.gz LGVNRCNVILMCAV-LJQANCHMSA-N -1 1 436.512 3.342 40 30 IGEBMM COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCC(=O)[O-])cc1OC ZINC000008926776 556852386 /nfs/dbraw/zinc/85/23/86/556852386.db2.gz AJEOYZTWEYAZKD-FQEVSTJZSA-N -1 1 443.427 3.286 40 30 IGEBMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Cl)c1OCc1ccccc1C#N ZINC000408914704 569286658 /nfs/dbraw/zinc/28/66/58/569286658.db2.gz YPPUBDHZYVDXCL-VIZOYTHASA-N -1 1 441.896 3.056 40 30 IGEBMM COc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1O ZINC000035657268 556216467 /nfs/dbraw/zinc/21/64/67/556216467.db2.gz MPHNNLYRQQHACS-KYOLTIPMSA-N -1 1 429.410 3.241 40 30 IGEBMM COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCC(=O)[O-])cc1OC ZINC000008926775 556852403 /nfs/dbraw/zinc/85/24/03/556852403.db2.gz AJEOYZTWEYAZKD-HXUWFJFHSA-N -1 1 443.427 3.286 40 30 IGEBMM C=CCN1C(=O)/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)[N-]C1=S ZINC000408902742 556885506 /nfs/dbraw/zinc/88/55/06/556885506.db2.gz QUSQKRJVBGDKRO-CPNJWEJPSA-N -1 1 444.516 3.093 40 30 IGEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OC)c1OCc1cccc(F)c1 ZINC000409074335 556946957 /nfs/dbraw/zinc/94/69/57/556946957.db2.gz PTZHHKRFWKKUGP-UHFFFAOYSA-N -1 1 426.469 3.056 40 30 IGEBMM C=CC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1OC ZINC000013138194 518684859 /nfs/dbraw/zinc/68/48/59/518684859.db2.gz HJDRKXSIJYUBJU-PLGLAXGTSA-N -1 1 438.509 3.007 40 30 IGEBMM COc1cccc([C@@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c1OC ZINC000022607067 524135616 /nfs/dbraw/zinc/13/56/16/524135616.db2.gz ATSDFFSWAHCRML-SFHVURJKSA-N -1 1 436.512 3.342 40 30 IGEBMM COc1ccc(OC)c([C@@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c1 ZINC000022607071 524899535 /nfs/dbraw/zinc/89/95/35/524899535.db2.gz OJLCAFVCTGNRSO-IBGZPJMESA-N -1 1 436.512 3.342 40 30 IGEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OC(C)C)c(OC)c2)C(=O)[N-]C1=S ZINC000408903273 556885755 /nfs/dbraw/zinc/88/57/55/556885755.db2.gz WUJLMOXDJOMODK-KPKJPENVSA-N -1 1 439.331 3.058 40 30 IGEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC)cc2OCC)C(=O)[N-]C1=S ZINC000408903733 556886109 /nfs/dbraw/zinc/88/61/09/556886109.db2.gz XUFGPXCANDRBLV-XYOKQWHBSA-N -1 1 439.331 3.059 40 30 IGEBMM CCc1cc2c(COC(=O)CO/N=C(\C)c3ccc4c(c3)OCO4)cc(=O)oc2cc1[O-] ZINC000009959428 569298739 /nfs/dbraw/zinc/29/87/39/569298739.db2.gz UOTOZJHLHOXXDE-ZMOGYAJESA-N -1 1 439.420 3.274 40 30 IGEBMM C=CC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1OC ZINC000013138115 518683327 /nfs/dbraw/zinc/68/33/27/518683327.db2.gz RMZCZPHEXLBDJH-PLGLAXGTSA-N -1 1 438.509 3.007 40 30 IGEBMM CCN(CC)c1ccc([C@@H]2c3c(=O)[n-]c(N4CCOCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020673843 520921976 /nfs/dbraw/zinc/92/19/76/520921976.db2.gz YRPNPCRXFFSXOI-FQEVSTJZSA-N -1 1 449.555 3.017 40 30 IGEBMM C=CC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1OC ZINC000102960473 568891038 /nfs/dbraw/zinc/89/10/38/568891038.db2.gz RMZCZPHEXLBDJH-NZSCJIQFSA-N -1 1 438.509 3.007 40 30 IGEBMM Brc1ccc(C=N[N-]c2nc(Nc3ccccc3)nc(N3CCCC3)n2)o1 ZINC000408728306 556163059 /nfs/dbraw/zinc/16/30/59/556163059.db2.gz ZLTPKKXRIJSHLA-UDWIEESQSA-N -1 1 428.294 3.439 40 30 IGEBMM CCOc1cc(/C=N/[O-])cc(I)c1OS(=O)(=O)c1ccccc1 ZINC000409068817 556942843 /nfs/dbraw/zinc/94/28/43/556942843.db2.gz ITCABBLPCYKFIN-LICLKQGHSA-N -1 1 447.250 3.266 40 30 IGEBMM CCNC(=S)N/N=C/c1cc(OCC)c([O-])c(Br)c1Br ZINC000108360235 569262525 /nfs/dbraw/zinc/26/25/25/569262525.db2.gz HCWGYPXVDVMDFT-OMCISZLKSA-N -1 1 425.146 3.134 40 30 IGEBMM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCC(=O)[O-])c(OC)c1 ZINC000013424157 525218595 /nfs/dbraw/zinc/21/85/95/525218595.db2.gz GBUNSNJEKDKDFP-HXUWFJFHSA-N -1 1 425.437 3.065 40 30 IGEBMM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCC(=O)[O-])c(OC)c1 ZINC000013424156 525387690 /nfs/dbraw/zinc/38/76/90/525387690.db2.gz GBUNSNJEKDKDFP-FQEVSTJZSA-N -1 1 425.437 3.065 40 30 IGEBMM O=C([O-])c1cc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1Cl ZINC000408742020 556215599 /nfs/dbraw/zinc/21/55/99/556215599.db2.gz OVDKAYOPUSXUCU-RTYWOJFRSA-N -1 1 436.276 3.458 40 30 IGEBMM C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)c(Cl)c3)o2)C(=O)[N-]C1=S ZINC000408901971 556883098 /nfs/dbraw/zinc/88/30/98/556883098.db2.gz DBNUWXPJMWKBJN-GXDHUFHOSA-N -1 1 430.869 3.199 40 30 IGEBMM COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000013454265 525386878 /nfs/dbraw/zinc/38/68/78/525386878.db2.gz RSBCTAZYOOYJAC-FQEVSTJZSA-N -1 1 443.427 3.286 40 30 IGEBMM O=C([O-])c1cc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1Cl ZINC000408742014 556215675 /nfs/dbraw/zinc/21/56/75/556215675.db2.gz OVDKAYOPUSXUCU-OOMAIKSQSA-N -1 1 436.276 3.458 40 30 IGEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OC)c1OCc1ccccc1F ZINC000409064577 556941078 /nfs/dbraw/zinc/94/10/78/556941078.db2.gz HNFDDRZLQHOKET-UHFFFAOYSA-N -1 1 426.469 3.056 40 30 IGEBMM CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Cl)c([O-])c(OC)c2)S1 ZINC000409089435 556951293 /nfs/dbraw/zinc/95/12/93/556951293.db2.gz JDKBPNJOARXETQ-LCYFTJDESA-N -1 1 425.890 3.402 40 30 IGEBMM COc1cccc([C@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c1OC ZINC000022607065 524188297 /nfs/dbraw/zinc/18/82/97/524188297.db2.gz ATSDFFSWAHCRML-GOSISDBHSA-N -1 1 436.512 3.342 40 30 IGEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OC)c1OCc1ccccc1F ZINC000408916962 556888732 /nfs/dbraw/zinc/88/87/32/556888732.db2.gz JMXDTMCURHJOGG-GZTJUZNOSA-N -1 1 440.496 3.398 40 30 IGEBMM C=CCN1C(=O)N/C(=C/c2cc(OCC)c([O-])c(Br)c2Br)C1=O ZINC000409140667 556972112 /nfs/dbraw/zinc/97/21/12/556972112.db2.gz HNVNFZDWORTPNC-RMKNXTFCSA-N -1 1 446.095 3.395 40 30 IGEBMM COc1ccc([C@@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c(OC)c1 ZINC000022607059 525277673 /nfs/dbraw/zinc/27/76/73/525277673.db2.gz LGVNRCNVILMCAV-IBGZPJMESA-N -1 1 436.512 3.342 40 30 IGEBMM C#CCOc1c(I)cc(C=C2SC(=S)[N-]C2=O)cc1OCC ZINC000408528076 555724765 /nfs/dbraw/zinc/72/47/65/555724765.db2.gz CIACJECGMBKSFW-WQLSENKSSA-N -1 1 445.303 3.191 40 30 IGEBMM COc1ccc(C(=O)C2C(=O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc(OC)cc2)cc1 ZINC000006530592 556838463 /nfs/dbraw/zinc/83/84/63/556838463.db2.gz DDPCTBZJHKTRQI-FQEVSTJZSA-N -1 1 425.437 3.147 40 30 IGEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OCC)c1OCc1ccc(F)cc1 ZINC000409063670 556940628 /nfs/dbraw/zinc/94/06/28/556940628.db2.gz DIGAKPHRWZVIFP-UHFFFAOYSA-N -1 1 440.496 3.446 40 30 IGEBMM CC(C)(C)OC(=O)N=c1[nH]c(C(=NOC(C)(C)C(=O)OC(C)(C)C)C(=O)[O-])cs1 ZINC000085210480 518843685 /nfs/dbraw/zinc/84/36/85/518843685.db2.gz ANFLTTZTVMOFFU-SRZZPIQSSA-N -1 1 429.495 3.416 40 30 IGEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OC)c1OCc1cccc(F)c1 ZINC000408917692 556888946 /nfs/dbraw/zinc/88/89/46/556888946.db2.gz ZYCQGJSNJFOHPU-WOJGMQOQSA-N -1 1 440.496 3.398 40 30 IGEBMM COc1cc(/C=N/[O-])cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000015225735 569261568 /nfs/dbraw/zinc/26/15/68/569261568.db2.gz DEHQRYFZMWUJCT-RQZCQDPDSA-N -1 1 447.250 3.184 40 30 IGEBMM COc1ccc(C(=O)C2C(=O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc(OC)cc2)cc1 ZINC000006530589 556838446 /nfs/dbraw/zinc/83/84/46/556838446.db2.gz DDPCTBZJHKTRQI-HXUWFJFHSA-N -1 1 425.437 3.147 40 30 IGEBMM C=CCN1C(=O)/C(=C/c2cc(OCC)c(O)c(Cl)c2Br)C(=O)[N-]C1=S ZINC000408901247 556882534 /nfs/dbraw/zinc/88/25/34/556882534.db2.gz COFTXGOAEYUQOW-RMKNXTFCSA-N -1 1 445.722 3.020 40 30 IGEBMM Cc1cc(S(=O)(=O)N2CCC(C(=O)N=C3C=CC(C(=O)[O-])C=C3)CC2)ccc1Cl ZINC000409415977 557110560 /nfs/dbraw/zinc/11/05/60/557110560.db2.gz WGTWCBPVCRNBLS-UHFFFAOYSA-N -1 1 436.917 3.470 40 30 IGEBMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)OCC)c3)c2C)C(=O)[N-]C1=S ZINC000408902398 556885212 /nfs/dbraw/zinc/88/52/12/556885212.db2.gz ILQHBWSYXOPGGK-CPNJWEJPSA-N -1 1 437.521 3.084 40 30 IGEBMM C=CCN1C(=O)/C(=C\c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)C(=O)[N-]C1=S ZINC000409375767 557087633 /nfs/dbraw/zinc/08/76/33/557087633.db2.gz OYZHTTHBLOYPFL-MOSHPQCFSA-N -1 1 449.532 3.134 40 30 IGEBMM C=CCN1C(=O)N/C(=C/c2cc(OC)c([O-])c(Br)c2Br)C1=O ZINC000409133230 556968246 /nfs/dbraw/zinc/96/82/46/556968246.db2.gz NCMRDMVRDVCYLP-VMPITWQZSA-N -1 1 432.068 3.005 40 30 IGEBMM C=CCOc1ccc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1 ZINC000026117830 557448956 /nfs/dbraw/zinc/44/89/56/557448956.db2.gz YUPHFJOPYBYWBX-UHFFFAOYSA-N -1 1 448.566 3.247 40 30 IGEBMM C=CC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1OC 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/nfs/dbraw/zinc/28/70/72/569287072.db2.gz KSYIFHDKRVVJQH-WOJGMQOQSA-N -1 1 443.440 3.348 40 30 IGEBMM CC(=NNc1nnc(SCC(=O)NC2C3CC4CC(C3)CC2C4)[n-]1)c1ccccn1 ZINC000020608383 518467325 /nfs/dbraw/zinc/46/73/25/518467325.db2.gz HQDHNNCGYJORMA-BRJLIKDPSA-N -1 1 425.562 3.069 40 30 IGEBMM C=CCN1C(=O)/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C(=O)[N-]C1=S ZINC000408902610 556885275 /nfs/dbraw/zinc/88/52/75/556885275.db2.gz OUBUPAGQWGLDJD-XDHOZWIPSA-N -1 1 446.488 3.411 40 30 IGEBMM CCOC(=O)c1sc([N-]N=C2NC(=O)C(=Cc3ccc([N+](=O)[O-])cc3)S2)nc1C ZINC000016958321 563021245 /nfs/dbraw/zinc/02/12/45/563021245.db2.gz QTTBBTAPWAAFNE-WQLSENKSSA-N -1 1 433.471 3.123 40 30 IGEBMM COc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1C(=O)N1CCC(C)CC1 ZINC000408702042 556105416 /nfs/dbraw/zinc/10/54/16/556105416.db2.gz AAACENHATPLZFB-UHFFFAOYSA-N -1 1 427.526 3.434 40 30 IGEBMM Cc1cc(S(=O)(=O)N2CCC[C@H](C(=O)N=C3C=CC(C(=O)[O-])C=C3)C2)ccc1Cl ZINC000409416045 557110528 /nfs/dbraw/zinc/11/05/28/557110528.db2.gz WENRNZQURKRLTF-HNNXBMFYSA-N -1 1 436.917 3.470 40 30 IGEBMM Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N=C3C=CC(C(=O)[O-])C=C3)C2)cc1Cl ZINC000409416028 557110609 /nfs/dbraw/zinc/11/06/09/557110609.db2.gz YVEOAERJMWTIDU-OAHLLOKOSA-N -1 1 436.917 3.470 40 30 IGEBMM [O-]C(Cc1cc(CC(O)(C(F)(F)F)C(F)(F)F)ncn1)(C(F)(F)F)C(F)(F)F ZINC000104141868 557321229 /nfs/dbraw/zinc/32/12/29/557321229.db2.gz MBYWWYGONXOXIS-UHFFFAOYSA-N -1 1 440.184 3.273 40 30 IGEBMM CC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(OCC)c(OC)c1 ZINC000013139909 520210387 /nfs/dbraw/zinc/21/03/87/520210387.db2.gz MRCXZYALZJMDFK-PLGLAXGTSA-N -1 1 440.525 3.231 40 30 IGEBMM COc1ccc(OC)c([C@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c1 ZINC000022607069 524920988 /nfs/dbraw/zinc/92/09/88/524920988.db2.gz OJLCAFVCTGNRSO-LJQANCHMSA-N -1 1 436.512 3.342 40 30 IGEBMM C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1Br ZINC000408903355 556885791 /nfs/dbraw/zinc/88/57/91/556885791.db2.gz RLCGLVWRBBUVGA-YRNVUSSQSA-N -1 1 441.734 3.480 40 30 IGEBMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OCC)cc3)c2C)C(=O)[N-]C1=S ZINC000408903658 556886132 /nfs/dbraw/zinc/88/61/32/556886132.db2.gz VPEWDXSNWDFGAD-CPNJWEJPSA-N -1 1 437.521 3.084 40 30 IGEBMM CC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(OCC)c(OC)c1 ZINC000102960713 568891049 /nfs/dbraw/zinc/89/10/49/568891049.db2.gz MRCXZYALZJMDFK-NZSCJIQFSA-N -1 1 440.525 3.231 40 30 IGEBMM