smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000408532330 555741453 /nfs/dbraw/zinc/74/14/53/555741453.db2.gz UFXFFNRBZXANNP-DHDCSXOGSA-N -1 1 441.939 3.605 40 10 IHCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccc(C)c(C)c1 ZINC000408870403 556874729 /nfs/dbraw/zinc/87/47/29/556874729.db2.gz VHAFBYXYUMWYNH-UHFFFAOYSA-N -1 1 444.940 3.849 40 10 IHCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000408876287 556876674 /nfs/dbraw/zinc/87/66/74/556876674.db2.gz NRPQOPNKWUOTJO-UHFFFAOYSA-N -1 1 430.913 3.540 40 10 IHCBMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1cc(C)c(Br)c(C)c1 ZINC000409142163 556972881 /nfs/dbraw/zinc/97/28/81/556972881.db2.gz RPPHEJLWMIJAEF-SXGWCWSVSA-N -1 1 446.370 3.730 40 10 IHCBMM Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc4c(ccn4[C@@H](C)C(=O)[O-])c3)C(=O)NC2=S)c1 ZINC000409196394 556994414 /nfs/dbraw/zinc/99/44/14/556994414.db2.gz ZWNFRPPWAZTMCX-UZUMKDMXSA-N -1 1 447.516 3.735 40 10 IHCBMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1F)c1ccccc1F ZINC000008810703 557173050 /nfs/dbraw/zinc/17/30/50/557173050.db2.gz ZMMMCVDRIKIZSY-UHFFFAOYSA-N -1 1 432.404 3.747 40 10 IHCBMM COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(Cl)cc1 ZINC000112290051 557238785 /nfs/dbraw/zinc/23/87/85/557238785.db2.gz OBJBHBUZOROZHX-UNOMPAQXSA-N -1 1 428.832 3.900 40 10 IHCBMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000015056055 557457546 /nfs/dbraw/zinc/45/75/46/557457546.db2.gz FNJFWZKTWADWHJ-SXGWCWSVSA-N -1 1 434.926 3.855 40 10 IHCBMM CCN1C(=O)/C(=C/c2cc(Cl)cc(I)c2[O-])SC1=S ZINC000107875708 569260684 /nfs/dbraw/zinc/26/06/84/569260684.db2.gz XODIXLQVZSBUQA-WTKPLQERSA-N -1 1 425.700 3.871 40 10 IHCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1cccc(Cl)c1 ZINC000408816924 556863864 /nfs/dbraw/zinc/86/38/64/556863864.db2.gz SPMYEDKCZCZXCK-UHFFFAOYSA-N -1 1 435.263 3.721 40 10 IHCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1cccc(Cl)c1 ZINC000408816924 556863866 /nfs/dbraw/zinc/86/38/66/556863866.db2.gz SPMYEDKCZCZXCK-UHFFFAOYSA-N -1 1 435.263 3.721 40 10 IHCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)cc(Cl)c1OCc1ccc(F)cc1 ZINC000409046817 556931317 /nfs/dbraw/zinc/93/13/17/556931317.db2.gz MNLVHCTVFOZASY-UHFFFAOYSA-N -1 1 425.268 3.626 40 10 IHCBMM CC(C)Oc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1Cl ZINC000409190550 556991558 /nfs/dbraw/zinc/99/15/58/556991558.db2.gz ZHDLBBFXKQYTRL-OQLLNIDSSA-N -1 1 444.896 3.657 40 10 IHCBMM CCc1ccccc1N1C(=O)/C(=C/c2ccc3c(ccn3[C@H](C)C(=O)[O-])c2)C(=O)NC1=S ZINC000409191575 556991932 /nfs/dbraw/zinc/99/19/32/556991932.db2.gz ZKYTXNCUTASVTA-QFGUUYLXSA-N -1 1 447.516 3.681 40 10 IHCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1ccc(C)c(C)c1 ZINC000408813400 556861277 /nfs/dbraw/zinc/86/12/77/556861277.db2.gz UEAYNKXERUSGKZ-UHFFFAOYSA-N -1 1 428.872 3.684 40 10 IHCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1ccc(C)c(C)c1 ZINC000408813400 556861280 /nfs/dbraw/zinc/86/12/80/556861280.db2.gz UEAYNKXERUSGKZ-UHFFFAOYSA-N -1 1 428.872 3.684 40 10 IHCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000408915016 556890073 /nfs/dbraw/zinc/89/00/73/556890073.db2.gz SYNPLVAWQDBAML-MHWRWJLKSA-N -1 1 430.913 3.574 40 10 IHCBMM Cc1cc(C)cc(N2C(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)C(=O)NC2=S)c1 ZINC000409119836 556961128 /nfs/dbraw/zinc/96/11/28/556961128.db2.gz TXFGPEWXHGVTQU-DEDYPNTBSA-N -1 1 445.500 3.624 40 10 IHCBMM CCc1ccccc1N1C(=O)/C(=C/c2ccc3c(ccn3[C@@H](C)C(=O)[O-])c2)C(=O)NC1=S ZINC000409191576 556991901 /nfs/dbraw/zinc/99/19/01/556991901.db2.gz ZKYTXNCUTASVTA-RAOBZKRQSA-N -1 1 447.516 3.681 40 10 IHCBMM COC(=O)c1cccc(-n2c(C)cc(C=C(Sc3nc(C)n[nH]3)C(=O)[O-])c2C)c1C ZINC000409195948 556994135 /nfs/dbraw/zinc/99/41/35/556994135.db2.gz XBYNIEDUECVFEO-VCHYOVAHSA-N -1 1 426.498 3.833 40 10 IHCBMM COC(=O)c1cccc(-n2c(C)cc(C=C(Sc3n[nH]c(C)n3)C(=O)[O-])c2C)c1C ZINC000409195948 556994136 /nfs/dbraw/zinc/99/41/36/556994136.db2.gz XBYNIEDUECVFEO-VCHYOVAHSA-N -1 1 426.498 3.833 40 10 IHCBMM Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000016249358 556594527 /nfs/dbraw/zinc/59/45/27/556594527.db2.gz GWHCVKYXXPULJD-GDNBJRDFSA-N -1 1 429.263 3.655 40 10 IHCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1Cc1cc(C)cc(C)c1 ZINC000408867298 556873962 /nfs/dbraw/zinc/87/39/62/556873962.db2.gz LIEULZTZTDQBDZ-UHFFFAOYSA-N -1 1 428.941 3.861 40 10 IHCBMM COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)c(OCc2c(C)ccc3ccccc32)c1 ZINC000408874065 556875766 /nfs/dbraw/zinc/87/57/66/556875766.db2.gz ZDNJXYQQSYJCGA-UHFFFAOYSA-N -1 1 432.501 3.650 40 10 IHCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1Cc1ccccc1Cl ZINC000408884259 556877786 /nfs/dbraw/zinc/87/77/86/556877786.db2.gz XMUXETMCQRGQLE-UHFFFAOYSA-N -1 1 435.332 3.897 40 10 IHCBMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(OCc2ccccc2F)cc1 ZINC000409001719 556914572 /nfs/dbraw/zinc/91/45/72/556914572.db2.gz QWFOSKOXXAYFPC-UHFFFAOYSA-N -1 1 449.507 3.727 40 10 IHCBMM CCc1ccc(N2C(=O)/C(=C/c3ccc4c(ccn4[C@H](C)C(=O)[O-])c3)C(=O)NC2=S)cc1 ZINC000409190838 556991529 /nfs/dbraw/zinc/99/15/29/556991529.db2.gz WRXMWUINEXBIEB-NFECSFHCSA-N -1 1 447.516 3.681 40 10 IHCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccccc1C ZINC000408923548 556892375 /nfs/dbraw/zinc/89/23/75/556892375.db2.gz JMHVPLDGWJCEED-UHFFFAOYSA-N -1 1 430.913 3.540 40 10 IHCBMM Cc1ccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1C ZINC000409193307 556992718 /nfs/dbraw/zinc/99/27/18/556992718.db2.gz JANJSICHDGHMOA-DEDYPNTBSA-N -1 1 445.500 3.624 40 10 IHCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000408809909 556862151 /nfs/dbraw/zinc/86/21/51/556862151.db2.gz SQSMCGHWTVQMLN-UHFFFAOYSA-N -1 1 435.263 3.721 40 10 IHCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000408809909 556862154 /nfs/dbraw/zinc/86/21/54/556862154.db2.gz SQSMCGHWTVQMLN-UHFFFAOYSA-N -1 1 435.263 3.721 40 10 IHCBMM CN1C(=O)/C(=C/c2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc32)C(=O)[N-]C1=S ZINC000408918652 556891486 /nfs/dbraw/zinc/89/14/86/556891486.db2.gz NGDGNYDXKJVXAF-XDHOZWIPSA-N -1 1 447.472 3.584 40 10 IHCBMM CCOC(=O)c1ccc(-n2c(C)cc(C=C(Sc3nc(C)n[nH]3)C(=O)[O-])c2C)cc1 ZINC000409192117 556992235 /nfs/dbraw/zinc/99/22/35/556992235.db2.gz AMJNUVODPFEGFG-WQRHYEAKSA-N -1 1 426.498 3.915 40 10 IHCBMM CCOC(=O)c1ccc(-n2c(C)cc(C=C(Sc3n[nH]c(C)n3)C(=O)[O-])c2C)cc1 ZINC000409192117 556992238 /nfs/dbraw/zinc/99/22/38/556992238.db2.gz AMJNUVODPFEGFG-WQRHYEAKSA-N -1 1 426.498 3.915 40 10 IHCBMM Cc1cccc(N2C(=O)/C(=C/c3ccc4c(ccn4[C@@H](C)C(=O)[O-])c3)C(=O)NC2=S)c1C ZINC000409194223 556993246 /nfs/dbraw/zinc/99/32/46/556993246.db2.gz PFRFVWRMVPIXTD-BRFSQIRFSA-N -1 1 447.516 3.735 40 10 IHCBMM Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccccc1C(=O)[O-] ZINC000409215308 557010182 /nfs/dbraw/zinc/01/01/82/557010182.db2.gz XEBJRGADPLMENP-CPNJWEJPSA-N -1 1 445.500 3.624 40 10 IHCBMM CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(Br)c3)c2C)C(=O)[N-]C1=S ZINC000409393531 557097594 /nfs/dbraw/zinc/09/75/94/557097594.db2.gz YCBUTQZHPPKEIP-CXUHLZMHSA-N -1 1 432.343 3.503 40 10 IHCBMM COc1cc(N=C(C)c2c(C)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc(OC)c1OC ZINC000112289906 557238546 /nfs/dbraw/zinc/23/85/46/557238546.db2.gz KAMIODXUHWSMOQ-UNOMPAQXSA-N -1 1 426.429 3.729 40 10 IHCBMM O=C(NN1C(=O)/C(=C\c2ccc([O-])c(Br)c2)SC1=S)c1ccccc1 ZINC000040939800 557256881 /nfs/dbraw/zinc/25/68/81/557256881.db2.gz WHBAYWGBNLQSDE-NTEUORMPSA-N -1 1 435.324 3.701 40 10 IHCBMM Cc1nc2cc([C@H]3CCC[N@H+]3Cc3ccccc3O)nn2c(C)c1CCC(=O)NC1CC1 ZINC000257279003 568701583 /nfs/dbraw/zinc/70/15/83/568701583.db2.gz OENYVGVJYQODIH-JOCHJYFZSA-N -1 1 433.556 3.600 40 10 IHCBMM O=C([O-])c1ccc(-c2ccc(/C=C3/C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)o2)cc1 ZINC000408917652 556889008 /nfs/dbraw/zinc/88/90/08/556889008.db2.gz ZGTJHGZAEFENDW-BOPFTXTBSA-N -1 1 436.420 3.615 40 10 IHCBMM CN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C(=O)[N-]C1=S ZINC000408913584 556889288 /nfs/dbraw/zinc/88/92/88/556889288.db2.gz MFVHORFPDDFFJE-AWNIVKPZSA-N -1 1 439.295 3.968 40 10 IHCBMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 ZINC000408528199 555725150 /nfs/dbraw/zinc/72/51/50/555725150.db2.gz DBFKZPLEUBQRCH-DHDCSXOGSA-N -1 1 434.926 3.855 40 10 IHCBMM CCCCCCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000408537104 555768615 /nfs/dbraw/zinc/76/86/15/555768615.db2.gz CDGBEXKSIBJZJC-UHFFFAOYSA-N -1 1 439.306 3.556 40 10 IHCBMM CCCCCCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000408537104 555768618 /nfs/dbraw/zinc/76/86/18/555768618.db2.gz CDGBEXKSIBJZJC-UHFFFAOYSA-N -1 1 439.306 3.556 40 10 IHCBMM O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(C4CCCC4)C3=O)o2)cc1Cl ZINC000408692136 556094468 /nfs/dbraw/zinc/09/44/68/556094468.db2.gz FBLOVQJZOAKOAB-XNTDXEJSSA-N -1 1 428.828 3.703 40 10 IHCBMM Cc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000408692143 556094569 /nfs/dbraw/zinc/09/45/69/556094569.db2.gz FGGYYUVYCHJHBD-XDHOZWIPSA-N -1 1 435.480 3.505 40 10 IHCBMM CN(C)c1ccc(CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)cc1 ZINC000015134501 556505853 /nfs/dbraw/zinc/50/58/53/556505853.db2.gz OEEVDVOLQIREGD-UHFFFAOYSA-N -1 1 427.501 3.623 40 10 IHCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1cc(C)cc(C)c1 ZINC000408897518 556883110 /nfs/dbraw/zinc/88/31/10/556883110.db2.gz XMNGIAWQNOUSOH-UHFFFAOYSA-N -1 1 428.872 3.684 40 10 IHCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1cc(C)cc(C)c1 ZINC000408897518 556883111 /nfs/dbraw/zinc/88/31/11/556883111.db2.gz XMNGIAWQNOUSOH-UHFFFAOYSA-N -1 1 428.872 3.684 40 10 IHCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000408911578 556888158 /nfs/dbraw/zinc/88/81/58/556888158.db2.gz OANJSQWQUABFEF-CXUHLZMHSA-N -1 1 444.940 3.883 40 10 IHCBMM Cc1cccc(N2C(=O)/C(=C/c3cccn3-c3ccc(C(=O)[O-])cc3)C(=O)NC2=S)c1C ZINC000409126158 556965386 /nfs/dbraw/zinc/96/53/86/556965386.db2.gz NZUPVBIMCIUFHK-CPNJWEJPSA-N -1 1 445.500 3.624 40 10 IHCBMM COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000102728802 557131892 /nfs/dbraw/zinc/13/18/92/557131892.db2.gz LXPXVPZNTKCSBO-FUPPJEDESA-N -1 1 430.460 3.760 40 10 IHCBMM C[C@@H]1Cc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)ccc2N1C(=O)c1ccccc1 ZINC000223267893 557453442 /nfs/dbraw/zinc/45/34/42/557453442.db2.gz DPGLFRYKPQYHAG-OAHLLOKOSA-N -1 1 436.489 3.808 40 10 IHCBMM O=C(Cn1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000108898188 569260977 /nfs/dbraw/zinc/26/09/77/569260977.db2.gz DFAFLAXOWGOXCR-JCMHNJIXSA-N -1 1 436.471 3.741 40 10 IHCBMM COc1cccc(-n2c(C)cc(CN3CCc4c(=O)[n-]c(-c5ccccn5)nc4C3)c2C)c1 ZINC000012088784 556401789 /nfs/dbraw/zinc/40/17/89/556401789.db2.gz SKHMZVCMSJGZAA-UHFFFAOYSA-N -1 1 441.535 3.806 40 10 IHCBMM O=C1[N-]C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Cl)c2)C(=O)N1 ZINC000408816631 556863603 /nfs/dbraw/zinc/86/36/03/556863603.db2.gz ZAKQMGHEVJZRJK-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM O=C1[N-]C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Cl)c2)C(=O)N1 ZINC000408816631 556863605 /nfs/dbraw/zinc/86/36/05/556863605.db2.gz ZAKQMGHEVJZRJK-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3Br)c2C)C(=O)[N-]C1=S ZINC000409393222 557097553 /nfs/dbraw/zinc/09/75/53/557097553.db2.gz VWXAYKVOUBQIKN-GXDHUFHOSA-N -1 1 432.343 3.503 40 10 IHCBMM CCc1ccccc1N1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)[O-])c2)C(=O)NC1=S ZINC000409107566 556959376 /nfs/dbraw/zinc/95/93/76/556959376.db2.gz RXXLEOYOLOCBEA-XMHGGMMESA-N -1 1 445.500 3.569 40 10 IHCBMM O=C([O-])c1cc(-c2ccc(/C=C3/C(=O)NC(=O)N(C4CCCC4)C3=O)o2)ccc1Cl ZINC000409207742 556996739 /nfs/dbraw/zinc/99/67/39/556996739.db2.gz YWGRORJPPYRIHW-GDNBJRDFSA-N -1 1 428.828 3.703 40 10 IHCBMM O=C1[N-]C(=O)/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)C(=O)N1 ZINC000059535676 557827393 /nfs/dbraw/zinc/82/73/93/557827393.db2.gz OJPAPGKCYUQAAS-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM O=C1[N-]C(=O)/C(=C/c2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)C(=O)N1 ZINC000059535676 557827396 /nfs/dbraw/zinc/82/73/96/557827396.db2.gz OJPAPGKCYUQAAS-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM O=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1cc(Cl)c([O-])c(Br)c1 ZINC000038177617 569260190 /nfs/dbraw/zinc/26/01/90/569260190.db2.gz VCOMBLGOEUJFDJ-ONNFQVAWSA-N -1 1 425.622 3.903 40 10 IHCBMM O=C1[N-]C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C(=O)N1 ZINC000408886017 556878263 /nfs/dbraw/zinc/87/82/63/556878263.db2.gz CSVAEWUWQKDISL-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM O=C1[N-]C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C(=O)N1 ZINC000408886017 556878265 /nfs/dbraw/zinc/87/82/65/556878265.db2.gz CSVAEWUWQKDISL-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM Cc1cc(C)cc(COc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2Br)c1 ZINC000408889427 556878768 /nfs/dbraw/zinc/87/87/68/556878768.db2.gz GRQYDSLKMNTYBF-UHFFFAOYSA-N -1 1 445.338 3.559 40 10 IHCBMM Cc1cccc(COc2ccc(C=C3C(=O)[N-]C(=S)N(C)C3=O)cc2Br)c1 ZINC000408911836 556888487 /nfs/dbraw/zinc/88/84/87/556888487.db2.gz OPOPRIXBMARQGQ-OQLLNIDSSA-N -1 1 445.338 3.593 40 10 IHCBMM COc1ccccc1-n1c(C)cc(CN2CCc3c(=O)[n-]c(-c4ccccn4)nc3C2)c1C ZINC000072336807 556909488 /nfs/dbraw/zinc/90/94/88/556909488.db2.gz LQOBEYVAEZWSLG-UHFFFAOYSA-N -1 1 441.535 3.806 40 10 IHCBMM O=C(CSc1ccc(C=C2SC(=S)[N-]C2=O)cc1[N+](=O)[O-])Nc1ccccc1 ZINC000408993818 556913021 /nfs/dbraw/zinc/91/30/21/556913021.db2.gz WYYVYCDYHJZIJQ-DHDCSXOGSA-N -1 1 431.520 3.814 40 10 IHCBMM O=C1[N-]C(=O)/C(=C\c2cc(Cl)cc(Cl)c2OCc2ccc(Cl)cc2)C(=O)N1 ZINC000409046040 556930548 /nfs/dbraw/zinc/93/05/48/556930548.db2.gz IGOYRTILRGJDLC-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM O=C1[N-]C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCc2ccc(Cl)cc2)C(=O)N1 ZINC000409046040 556930553 /nfs/dbraw/zinc/93/05/53/556930553.db2.gz IGOYRTILRGJDLC-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(F)cc4)o3)C(=O)NC2=S)cc1 ZINC000409188852 556988876 /nfs/dbraw/zinc/98/88/76/556988876.db2.gz BBBQFLSGAZRVNI-GZTJUZNOSA-N -1 1 436.420 3.615 40 10 IHCBMM Cc1cccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c1C ZINC000409189450 556995772 /nfs/dbraw/zinc/99/57/72/556995772.db2.gz GQZAZSRMNNQPOF-CPNJWEJPSA-N -1 1 445.500 3.624 40 10 IHCBMM Cc1nnc([N-]c2cccc([C@H]3CN(Cc4ccc5c(c4)CCCN5C)CCO3)n2)s1 ZINC000257304240 568713172 /nfs/dbraw/zinc/71/31/72/568713172.db2.gz SKSIZPBCWDXTKC-OAQYLSRUSA-N -1 1 436.585 3.941 40 10 IHCBMM CCCC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/c1cc([N+](=O)[O-])cc(OC)c1O ZINC000101549750 568791680 /nfs/dbraw/zinc/79/16/80/568791680.db2.gz TZOIADGBFHNWKS-MHWRWJLKSA-N -1 1 425.397 3.594 40 10 IHCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Cl)c1OCc1ccccc1F ZINC000009259361 556267639 /nfs/dbraw/zinc/26/76/39/556267639.db2.gz QFWLYQKXJXWOAB-RIYZIHGNSA-N -1 1 448.903 3.713 40 10 IHCBMM O=C1[N-]C(=O)/C(=C\c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C(=O)N1 ZINC000016399884 556605284 /nfs/dbraw/zinc/60/52/84/556605284.db2.gz WBOQXWCRSDDLEH-UHFFFAOYSA-N -1 1 446.213 3.526 40 10 IHCBMM O=C1[N-]C(=O)/C(=C/c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C(=O)N1 ZINC000016399884 556605285 /nfs/dbraw/zinc/60/52/85/556605285.db2.gz WBOQXWCRSDDLEH-UHFFFAOYSA-N -1 1 446.213 3.526 40 10 IHCBMM CCOc1cccc(N2C(=O)/C(=C\c3cc(Cl)cc(Cl)c3[O-])C(=O)NC2=S)c1 ZINC000408743774 556224291 /nfs/dbraw/zinc/22/42/91/556224291.db2.gz YBWMJUYSYABYSU-AUWJEWJLSA-N -1 1 437.304 3.929 40 10 IHCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(Cc2ccccc2Cl)c(Br)c1 ZINC000408873608 556875589 /nfs/dbraw/zinc/87/55/89/556875589.db2.gz SYWLHMUWNPURDM-UHFFFAOYSA-N -1 1 435.730 3.608 40 10 IHCBMM O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)o1 ZINC000409022202 556922707 /nfs/dbraw/zinc/92/27/07/556922707.db2.gz IVLSYDQJUYVIEK-GZTJUZNOSA-N -1 1 436.420 3.615 40 10 IHCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)cc(Cl)c1OCc1cccc(F)c1 ZINC000409058081 556935186 /nfs/dbraw/zinc/93/51/86/556935186.db2.gz RDCYORREVBKYRP-UHFFFAOYSA-N -1 1 425.268 3.626 40 10 IHCBMM Cc1ccc(C)c(N2C(=O)/C(=C/c3cccn3-c3ccc(C(=O)[O-])cc3)C(=O)NC2=S)c1 ZINC000409241099 557031327 /nfs/dbraw/zinc/03/13/27/557031327.db2.gz IOZSBVFUUGWCSQ-CPNJWEJPSA-N -1 1 445.500 3.624 40 10 IHCBMM CCCOc1c(I)cc(C=C2SC(=S)[N-]C2=O)cc1OCC ZINC000409328677 557062929 /nfs/dbraw/zinc/06/29/29/557062929.db2.gz ZTBHPGRCJXWNTB-XYOKQWHBSA-N -1 1 449.335 3.968 40 10 IHCBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000059514356 557826848 /nfs/dbraw/zinc/82/68/48/557826848.db2.gz ZGLDZVKNQUYGBF-MHWRWJLKSA-N -1 1 430.463 3.702 40 10 IHCBMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1 ZINC000409002862 556914133 /nfs/dbraw/zinc/91/41/33/556914133.db2.gz WYRZYNCXWRGNDG-UHFFFAOYSA-N -1 1 449.507 3.727 40 10 IHCBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000014903968 557455501 /nfs/dbraw/zinc/45/55/01/557455501.db2.gz XCOAKUWAQLJURX-WQRHYEAKSA-N -1 1 428.535 3.900 40 10 IHCBMM Cc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000408692174 556094924 /nfs/dbraw/zinc/09/49/24/556094924.db2.gz GJYPZWNZJNVGNQ-YBFXNURJSA-N -1 1 435.480 3.505 40 10 IHCBMM Cc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000408692293 556095166 /nfs/dbraw/zinc/09/51/66/556095166.db2.gz JFHRAEOEZFISPB-XDHOZWIPSA-N -1 1 435.480 3.505 40 10 IHCBMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408725116 556152812 /nfs/dbraw/zinc/15/28/12/556152812.db2.gz JIRUVODKCINNKR-CHHVJCJISA-N -1 1 433.423 3.793 40 10 IHCBMM Cc1ccc(COc2ccc(Br)cc2C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1 ZINC000408908042 556886867 /nfs/dbraw/zinc/88/68/67/556886867.db2.gz ANHYWNLUDLVLLT-MHWRWJLKSA-N -1 1 445.338 3.593 40 10 IHCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Cl)c1OCc1ccccc1 ZINC000408914003 556889391 /nfs/dbraw/zinc/88/93/91/556889391.db2.gz WXHHQBNCPKQCID-OQLLNIDSSA-N -1 1 430.913 3.574 40 10 IHCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Cl)c1OCc1cccc(C)c1 ZINC000408915094 556890040 /nfs/dbraw/zinc/89/00/40/556890040.db2.gz UPSBIVJYIWIBCZ-CXUHLZMHSA-N -1 1 444.940 3.883 40 10 IHCBMM O=C1[N-]C(=O)/C(=C\c2cc(Cl)cc(Cl)c2OCc2ccccc2Cl)C(=O)N1 ZINC000409044695 556930379 /nfs/dbraw/zinc/93/03/79/556930379.db2.gz WSYWQXFINVBPIF-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM O=C1[N-]C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCc2ccccc2Cl)C(=O)N1 ZINC000409044695 556930381 /nfs/dbraw/zinc/93/03/81/556930381.db2.gz WSYWQXFINVBPIF-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1-c1ccccc1 ZINC000409192401 556992151 /nfs/dbraw/zinc/99/21/51/556992151.db2.gz WTWPEVFXCMVIFS-MOSHPQCFSA-N -1 1 445.500 3.624 40 10 IHCBMM CC(C)c1ccc(N2C(=O)/C(=C/c3cn(CC(=O)[O-])c4ccccc34)C(=O)NC2=S)cc1 ZINC000409223219 557017615 /nfs/dbraw/zinc/01/76/15/557017615.db2.gz DOZYGTMKZPXSAQ-YBFXNURJSA-N -1 1 447.516 3.681 40 10 IHCBMM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000100931044 557278882 /nfs/dbraw/zinc/27/88/82/557278882.db2.gz QELFWBJMUQVTSL-CJLVFECKSA-N -1 1 438.553 3.888 40 10 IHCBMM COC(=O)c1cccc(-n2c(C)cc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c2C)c1C ZINC000108019550 569260632 /nfs/dbraw/zinc/26/06/32/569260632.db2.gz ONVZRFHCFSEFHV-STZFKDTASA-N -1 1 429.476 3.651 40 10 IHCBMM Cc1c(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc2n1CCOc1c(C)cccc1C ZINC000041077959 525689503 /nfs/dbraw/zinc/68/95/03/525689503.db2.gz SDCCMROVJNNKPI-UHFFFAOYSA-N -1 1 433.533 3.560 40 10 IHCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)ccc1Cc1ccccc1Br ZINC000408870995 556875046 /nfs/dbraw/zinc/87/50/46/556875046.db2.gz WPSCLMRXRFFUNW-UHFFFAOYSA-N -1 1 435.730 3.608 40 10 IHCBMM O=C1[N-]C(=O)/C(=C\c2cc(Cl)cc(Cl)c2OCc2cccc(Cl)c2)C(=O)N1 ZINC000409044124 556930010 /nfs/dbraw/zinc/93/00/10/556930010.db2.gz AYSLLNGHBBUPLX-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM O=C1[N-]C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCc2cccc(Cl)c2)C(=O)N1 ZINC000409044124 556930013 /nfs/dbraw/zinc/93/00/13/556930013.db2.gz AYSLLNGHBBUPLX-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)cc(Cl)c1OCc1ccccc1F ZINC000409055829 556939068 /nfs/dbraw/zinc/93/90/68/556939068.db2.gz JULQPTSFIULSAJ-UHFFFAOYSA-N -1 1 425.268 3.626 40 10 IHCBMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1F)c1ccc(F)cc1 ZINC000008810868 557173544 /nfs/dbraw/zinc/17/35/44/557173544.db2.gz VQGAVEZHOGRKSV-UHFFFAOYSA-N -1 1 432.404 3.747 40 10 IHCBMM C[C@H]1Cc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)ccc2N1C(=O)c1ccccc1 ZINC000223267934 557453438 /nfs/dbraw/zinc/45/34/38/557453438.db2.gz DPGLFRYKPQYHAG-HNNXBMFYSA-N -1 1 436.489 3.808 40 10 IHCBMM Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=Nc1ccccc1C(=O)[O-] ZINC000016160840 556586066 /nfs/dbraw/zinc/58/60/66/556586066.db2.gz JVQDPDLLKWEIHZ-GDNBJRDFSA-N -1 1 447.232 3.708 40 10 IHCBMM COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000095483642 556757289 /nfs/dbraw/zinc/75/72/89/556757289.db2.gz LXPXVPZNTKCSBO-GIWBLDEGSA-N -1 1 430.460 3.760 40 10 IHCBMM O=C1[N-]C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C(=O)N1 ZINC000408882343 556878481 /nfs/dbraw/zinc/87/84/81/556878481.db2.gz QUWURTWJDFEWQV-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM O=C1[N-]C(=O)/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C(=O)N1 ZINC000408882343 556878483 /nfs/dbraw/zinc/87/84/83/556878483.db2.gz QUWURTWJDFEWQV-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM COc1cc(C)c(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1C(C)C ZINC000409190744 556991443 /nfs/dbraw/zinc/99/14/43/556991443.db2.gz QJAUDSSQSWUIAE-WOJGMQOQSA-N -1 1 438.505 3.657 40 10 IHCBMM Cc1ccccc1N1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)NC1=S ZINC000409234380 557025576 /nfs/dbraw/zinc/02/55/76/557025576.db2.gz ZRDCRHJKCLYNEY-ATVHPVEESA-N -1 1 432.457 3.785 40 10 IHCBMM Cc1ccc(N2C(=O)/C(=C\c3cccn3-c3ccc(C(=O)[O-])cc3)C(=O)NC2=S)cc1C ZINC000009265515 132311973 /nfs/dbraw/zinc/31/19/73/132311973.db2.gz FPAJYFYKKMAJIF-MOSHPQCFSA-N -1 1 445.500 3.624 40 10 IHCBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(N(C)C)cc3)C(=O)[O-])n2)c1 ZINC000408632731 556004637 /nfs/dbraw/zinc/00/46/37/556004637.db2.gz KAJPXTJFSGIONB-NVMNQCDNSA-N -1 1 426.498 3.773 40 10 IHCBMM O=C1[N-]C(=O)/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1 ZINC000408806020 556860982 /nfs/dbraw/zinc/86/09/82/556860982.db2.gz DTWUFGZCRWQMBH-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM O=C1[N-]C(=O)/C(=C/c2cc(Cl)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1 ZINC000408806020 556860984 /nfs/dbraw/zinc/86/09/84/556860984.db2.gz DTWUFGZCRWQMBH-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM O=C1[N-]C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(Cl)c3)c(Cl)c2)C(=O)N1 ZINC000409045641 556930369 /nfs/dbraw/zinc/93/03/69/556930369.db2.gz GUNAPCBRWAYFHT-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM O=C1[N-]C(=O)/C(=C\c2cc(Cl)c(OCc3cccc(Cl)c3)c(Cl)c2)C(=O)N1 ZINC000409045641 556930371 /nfs/dbraw/zinc/93/03/71/556930371.db2.gz GUNAPCBRWAYFHT-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM Cc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(C(=O)[O-])cc3)C(=O)NC2=S)c(C)c1 ZINC000409133766 556968406 /nfs/dbraw/zinc/96/84/06/556968406.db2.gz RNYWWLDKXVDWFU-CPNJWEJPSA-N -1 1 445.500 3.624 40 10 IHCBMM Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc4c(ccn4[C@H](C)C(=O)[O-])c3)C(=O)NC2=S)c1 ZINC000409196391 556994454 /nfs/dbraw/zinc/99/44/54/556994454.db2.gz ZWNFRPPWAZTMCX-IYSPOMMRSA-N -1 1 447.516 3.735 40 10 IHCBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000014903970 557455616 /nfs/dbraw/zinc/45/56/16/557455616.db2.gz GHPBAVLZEHXRCR-WOJGMQOQSA-N -1 1 428.535 3.900 40 10 IHCBMM Cc1ccc(C(=O)N2CCc3cc(S(=O)(=O)[N-]c4ccc5c(c4)OCO5)ccc32)cc1 ZINC000223376504 557464790 /nfs/dbraw/zinc/46/47/90/557464790.db2.gz SIXYDZLQBXAGKF-UHFFFAOYSA-N -1 1 436.489 3.727 40 10 IHCBMM O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(F)c4)o3)C(=O)NC2=S)cc1 ZINC000409188340 556988316 /nfs/dbraw/zinc/98/83/16/556988316.db2.gz GUROIPSWLIBTGA-GZTJUZNOSA-N -1 1 436.420 3.615 40 10 IHCBMM CCc1ccc(N2C(=O)/C(=C/c3ccc4c(ccn4[C@@H](C)C(=O)[O-])c3)C(=O)NC2=S)cc1 ZINC000409190835 556991506 /nfs/dbraw/zinc/99/15/06/556991506.db2.gz WRXMWUINEXBIEB-ITRAFESCSA-N -1 1 447.516 3.681 40 10 IHCBMM Cc1cc(C)cc(N2C(=O)/C(=C/c3cccn3-c3ccc(C(=O)[O-])cc3)C(=O)NC2=S)c1 ZINC000409243276 557033208 /nfs/dbraw/zinc/03/32/08/557033208.db2.gz ZRSBGXYVLKXRQD-DEDYPNTBSA-N -1 1 445.500 3.624 40 10 IHCBMM CCc1ccc(NC(=O)COc2ccc(C=C3SC(=S)[N-]C3=O)cc2OC)cc1 ZINC000409328535 557062858 /nfs/dbraw/zinc/06/28/58/557062858.db2.gz XDYGHFVOJPLHGB-WOJGMQOQSA-N -1 1 428.535 3.764 40 10 IHCBMM Cc1c(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc2n1CCOc1ccc(C)cc1C ZINC000000640875 557123799 /nfs/dbraw/zinc/12/37/99/557123799.db2.gz GNBZGGYWSRGVBG-UHFFFAOYSA-N -1 1 433.533 3.560 40 10 IHCBMM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1NC(=O)c1ccccc1 ZINC000408555352 555888010 /nfs/dbraw/zinc/88/80/10/555888010.db2.gz AMDXTOAWKPMCRK-UHFFFAOYSA-N -1 1 440.477 3.867 40 10 IHCBMM CN1C(=O)/C(=C/c2c(OCc3cccc([N+](=O)[O-])c3)ccc3ccccc32)C(=O)[N-]C1=S ZINC000408917344 556888883 /nfs/dbraw/zinc/88/88/83/556888883.db2.gz RMUNDSRGUPNTHY-XDHOZWIPSA-N -1 1 447.472 3.584 40 10 IHCBMM CCCOc1c(I)cc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000013451066 557321640 /nfs/dbraw/zinc/32/16/40/557321640.db2.gz ZARNWJRLSOHYAU-XFFZJAGNSA-N -1 1 435.308 3.577 40 10 IHCBMM Cc1nc2cc([C@@H]3CCC[N@H+]3Cc3ccccc3O)nn2c(C)c1CCC(=O)NC1CC1 ZINC000257279004 568701734 /nfs/dbraw/zinc/70/17/34/568701734.db2.gz OENYVGVJYQODIH-QFIPXVFZSA-N -1 1 433.556 3.600 40 10 IHCBMM CN(C)c1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(OCc2ccc(F)cc2)c1 ZINC000107609715 569260516 /nfs/dbraw/zinc/26/05/16/569260516.db2.gz WKFFWYRKJZYSRO-HMAPJEAMSA-N -1 1 431.467 3.932 40 10 IHCBMM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\C(=O)NC(=O)N(C4CCCC4)C3=O)o2)c1 ZINC000408692758 556096227 /nfs/dbraw/zinc/09/62/27/556096227.db2.gz UNNKZKWPPRZIIO-XNTDXEJSSA-N -1 1 428.828 3.703 40 10 IHCBMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000039793978 556437824 /nfs/dbraw/zinc/43/78/24/556437824.db2.gz ACSMUHTVVXGPPH-ZDLGFXPLSA-N -1 1 428.535 3.818 40 10 IHCBMM CSc1nc(N)c(N=Nc2ccc(S(=O)(=O)[N-]c3occ(C)c3C)cc2)c(=O)[nH]1 ZINC000017021136 556653260 /nfs/dbraw/zinc/65/32/60/556653260.db2.gz FHUOFRNKDSACOY-QURGRASLSA-N -1 1 434.503 3.912 40 10 IHCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1cccc(C)c1 ZINC000408874940 556874397 /nfs/dbraw/zinc/87/43/97/556874397.db2.gz FNCCMJISGZPAOW-UHFFFAOYSA-N -1 1 430.913 3.540 40 10 IHCBMM Cc1ccc(COc2ccc(Br)cc2C=C2C(=O)[N-]C(=S)NC2=O)cc1C ZINC000408870005 556874773 /nfs/dbraw/zinc/87/47/73/556874773.db2.gz UUDNDZNBLHEJEN-UHFFFAOYSA-N -1 1 445.338 3.559 40 10 IHCBMM COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000017751959 569265216 /nfs/dbraw/zinc/26/52/16/569265216.db2.gz LXPXVPZNTKCSBO-FUDKSRODSA-N -1 1 430.460 3.760 40 10 IHCBMM Cc1cc(C)cc(Cc2ccc(Br)cc2C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000408874446 556875775 /nfs/dbraw/zinc/87/57/75/556875775.db2.gz BSLMIAKJSDSUTN-UHFFFAOYSA-N -1 1 429.339 3.571 40 10 IHCBMM Cc1cccc(COc2ccc(Br)cc2C=C2C(=O)[N-]C(=S)N(C)C2=O)c1 ZINC000408917571 556888894 /nfs/dbraw/zinc/88/88/94/556888894.db2.gz XNSFUBFXCKAUBU-MHWRWJLKSA-N -1 1 445.338 3.593 40 10 IHCBMM O=C([O-])c1ccccc1-c1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)o1 ZINC000408917533 556888965 /nfs/dbraw/zinc/88/89/65/556888965.db2.gz WNTFZSMKVNXOTJ-BOPFTXTBSA-N -1 1 436.420 3.615 40 10 IHCBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1ccccc1C ZINC000014903972 557455627 /nfs/dbraw/zinc/45/56/27/557455627.db2.gz JCUZKZAZVIBWGE-WOJGMQOQSA-N -1 1 428.535 3.900 40 10 IHCBMM O=C(COc1ccc(Br)cc1C=C1SC(=S)[N-]C1=O)Nc1ccccc1 ZINC000015056205 557457535 /nfs/dbraw/zinc/45/75/35/557457535.db2.gz SDDDHUSXIFRNQO-DHDCSXOGSA-N -1 1 449.351 3.955 40 10 IHCBMM CCN1C(=O)C(=Cc2cn(CC(=O)N3CCCC[C@H]3C)c3ccccc23)C(=O)[N-]C1=S ZINC000059182255 557817713 /nfs/dbraw/zinc/81/77/13/557817713.db2.gz YLVDMJGZBMPQPN-GYZOOYGHSA-N -1 1 438.553 3.529 40 10 IHCBMM CN(C)c1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(OCc2cccc(F)c2)c1 ZINC000033546393 569259287 /nfs/dbraw/zinc/25/92/87/569259287.db2.gz WNMIUJOIOBAXBV-HMAPJEAMSA-N -1 1 431.467 3.932 40 10 IHCBMM O=C(COc1ccc(C=C2SC(=S)[N-]C2=O)cc1Br)Nc1ccccc1 ZINC000107664176 569260486 /nfs/dbraw/zinc/26/04/86/569260486.db2.gz CENYQJZXUOUMHC-DHDCSXOGSA-N -1 1 449.351 3.955 40 10 IHCBMM CN1C(=O)/C(=C\c2cn(CCOc3ccc(Cl)cc3)c3ccccc23)C(=O)[N-]C1=S ZINC000409147498 556973297 /nfs/dbraw/zinc/97/32/97/556973297.db2.gz WWVPIAKUKXZQBF-PDGQHHTCSA-N -1 1 439.924 3.630 40 10 IHCBMM CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c2ccccc12 ZINC000409193681 556993007 /nfs/dbraw/zinc/99/30/07/556993007.db2.gz LBLDFPAWFLRKFB-CPNJWEJPSA-N -1 1 446.484 3.768 40 10 IHCBMM COc1cccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C([O-])=C3ON2c2ccccc2)c1O ZINC000102729694 557131779 /nfs/dbraw/zinc/13/17/79/557131779.db2.gz TWGRPKZELCYRLM-FUPPJEDESA-N -1 1 430.460 3.760 40 10 IHCBMM CSc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1C(=O)N1CCC(C)CC1 ZINC000026118585 557449444 /nfs/dbraw/zinc/44/94/44/557449444.db2.gz DANKXKBENBELOK-UHFFFAOYSA-N -1 1 448.566 3.810 40 10 IHCBMM Cc1ccc(N2C(=O)C(=Cc3ccc(OCC(=O)[O-])c(Cl)c3)C(=O)NC2=S)cc1 ZINC000033337369 556562040 /nfs/dbraw/zinc/56/20/40/556562040.db2.gz SHQGFARXYGJOBG-RIYZIHGNSA-N -1 1 430.869 3.783 40 10 IHCBMM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Cl)cc(Br)c1O ZINC000408843553 556868413 /nfs/dbraw/zinc/86/84/13/556868413.db2.gz FZUMUQVCAHOPQM-WUXMJOGZSA-N -1 1 439.624 3.614 40 10 IHCBMM Cc1cc(C)cc(Cc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2Br)c1 ZINC000408870525 556874711 /nfs/dbraw/zinc/87/47/11/556874711.db2.gz WGXRKNXMRWZVIH-UHFFFAOYSA-N -1 1 429.339 3.571 40 10 IHCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(Cc2ccccc2Br)c(Cl)c1 ZINC000408871702 556875016 /nfs/dbraw/zinc/87/50/16/556875016.db2.gz ZENTXFYTFWRFEE-UHFFFAOYSA-N -1 1 435.730 3.608 40 10 IHCBMM Cc1cc(C)cc(COc2ccc(Br)cc2C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000408892561 556881488 /nfs/dbraw/zinc/88/14/88/556881488.db2.gz CNHUHPDPZIWGTM-UHFFFAOYSA-N -1 1 445.338 3.559 40 10 IHCBMM CCc1ccccc1N1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)[O-])cc2)C(=O)NC1=S ZINC000409238308 557019831 /nfs/dbraw/zinc/01/98/31/557019831.db2.gz MRKUCACATQCECT-XMHGGMMESA-N -1 1 445.500 3.569 40 10 IHCBMM CCN1C(=O)C(=Cc2cn(CC(=O)N3CCCC[C@@H]3C)c3ccccc23)C(=O)[N-]C1=S ZINC000059182252 557817765 /nfs/dbraw/zinc/81/77/65/557817765.db2.gz YLVDMJGZBMPQPN-BRFSQIRFSA-N -1 1 438.553 3.529 40 10 IHCBMM CN1C(=O)C(=Cc2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)[N-]C1=S ZINC000096477275 557838232 /nfs/dbraw/zinc/83/82/32/557838232.db2.gz KVJUYALAGOOLPL-LICLKQGHSA-N -1 1 436.468 3.516 40 10 IHCBMM Cc1nnc([N-]c2cccc([C@@H]3CN(Cc4ccc5c(c4)CCCN5C)CCO3)n2)s1 ZINC000257304239 568713296 /nfs/dbraw/zinc/71/32/96/568713296.db2.gz SKSIZPBCWDXTKC-NRFANRHFSA-N -1 1 436.585 3.941 40 10 IHCBMM COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C([O-])=C3ON2c2ccccc2)c1O ZINC000017918799 569282004 /nfs/dbraw/zinc/28/20/04/569282004.db2.gz TWGRPKZELCYRLM-FUDKSRODSA-N -1 1 430.460 3.760 40 10 IHCBMM Cc1ccc(N2C(=O)/C(=C/c3ccc4c(ccn4[C@@H](C)C(=O)[O-])c3)C(=O)NC2=S)c(C)c1 ZINC000409190013 556995953 /nfs/dbraw/zinc/99/59/53/556995953.db2.gz UPGOZBSRGSPMPY-BRFSQIRFSA-N -1 1 447.516 3.735 40 10 IHCBMM Cc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)NC1=S ZINC000409241041 557031205 /nfs/dbraw/zinc/03/12/05/557031205.db2.gz MZZCLVANALHQMI-SFQUDFHCSA-N -1 1 432.457 3.785 40 10 IHCBMM COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000102728793 557131687 /nfs/dbraw/zinc/13/16/87/557131687.db2.gz LXPXVPZNTKCSBO-QNWVGRARSA-N -1 1 430.460 3.760 40 10 IHCBMM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)cc(Cl)c3O)C2=O)cc1 ZINC000059426734 557823589 /nfs/dbraw/zinc/82/35/89/557823589.db2.gz NTOPIRFRNDCESB-QPEQYQDCSA-N -1 1 435.661 3.783 40 10 IHCBMM CCCC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C/c1cc([N+](=O)[O-])cc(OC)c1O ZINC000101549847 568791697 /nfs/dbraw/zinc/79/16/97/568791697.db2.gz LVVCJJQEKBFDIF-MHWRWJLKSA-N -1 1 425.397 3.594 40 10 IHCBMM COc1ccccc1N1C(=O)C(=Cc2cccn2-c2ccc(C(=O)[O-])cc2)C(=O)NC1=S ZINC000032121179 556533390 /nfs/dbraw/zinc/53/33/90/556533390.db2.gz ROAVLEGPJJGNBH-LGMDPLHJSA-N -1 1 447.472 3.856 40 10 IHCBMM CN(C)c1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)cc1 ZINC000018150658 556685224 /nfs/dbraw/zinc/68/52/24/556685224.db2.gz FDDDPYNENFJNGN-UHFFFAOYSA-N -1 1 441.528 3.965 40 10 IHCBMM Cc1ccccc1OCCCn1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2ccccc21 ZINC000409147788 556973328 /nfs/dbraw/zinc/97/33/28/556973328.db2.gz ZETSIFGFPFVFEA-RGEXLXHISA-N -1 1 433.533 3.675 40 10 IHCBMM CCCOc1c(I)cc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000006500663 557156076 /nfs/dbraw/zinc/15/60/76/557156076.db2.gz ZARNWJRLSOHYAU-YRNVUSSQSA-N -1 1 435.308 3.577 40 10 IHCBMM CC(C)n1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c2ccccc21 ZINC000015228986 557460174 /nfs/dbraw/zinc/46/01/74/557460174.db2.gz RYVBJSCCXDSGNR-WOJGMQOQSA-N -1 1 433.489 3.752 40 10 IHCBMM O=S(=O)([N-]c1ccc(O)c2ccccc12)c1ccc(I)cc1 ZINC000226855220 556685439 /nfs/dbraw/zinc/68/54/39/556685439.db2.gz RAUDVTTXZIXMDS-UHFFFAOYSA-N -1 1 425.247 3.951 40 10 IHCBMM Cc1ccc(COc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2Br)cc1C ZINC000408868949 556874181 /nfs/dbraw/zinc/87/41/81/556874181.db2.gz QSHUPJLYWCMPCW-UHFFFAOYSA-N -1 1 445.338 3.559 40 10 IHCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1cc(C)cc(C)c1 ZINC000408901079 556882396 /nfs/dbraw/zinc/88/23/96/556882396.db2.gz ZXIMLRKEAWESSN-UHFFFAOYSA-N -1 1 444.940 3.849 40 10 IHCBMM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)o1 ZINC000408962479 556901327 /nfs/dbraw/zinc/90/13/27/556901327.db2.gz YMWDSNMHRNKOJU-LDADJPATSA-N -1 1 432.457 3.785 40 10 IHCBMM CSc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1C(=O)N1CCCCCC1 ZINC000026119996 569242470 /nfs/dbraw/zinc/24/24/70/569242470.db2.gz ZLMDCCZMXFLOOH-UHFFFAOYSA-N -1 1 448.566 3.954 40 10 IHCBMM Cc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)NC1=S ZINC000211063337 569261433 /nfs/dbraw/zinc/26/14/33/569261433.db2.gz KDXKVNCZGZZYMP-SFQUDFHCSA-N -1 1 432.457 3.785 40 10 IHCBMM O=C1[N-]C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C(=O)N1 ZINC000408804970 556860453 /nfs/dbraw/zinc/86/04/53/556860453.db2.gz HXBBPLYBTZTEJN-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM O=C1[N-]C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C(=O)N1 ZINC000408804970 556860454 /nfs/dbraw/zinc/86/04/54/556860454.db2.gz HXBBPLYBTZTEJN-UHFFFAOYSA-N -1 1 425.655 3.975 40 10 IHCBMM O=C1[N-]C(=O)N(c2cccc(F)c2)C(=O)/C1=C\c1cc(Br)cc(Cl)c1O ZINC000408913099 556887563 /nfs/dbraw/zinc/88/75/63/556887563.db2.gz KPUFEAMJUUSSRC-XGICHPGQSA-N -1 1 439.624 3.614 40 10 IHCBMM Cc1ccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)c1 ZINC000409190231 556991214 /nfs/dbraw/zinc/99/12/14/556991214.db2.gz QFQSIDRRVJRFMR-CPNJWEJPSA-N -1 1 445.500 3.624 40 10 IHCBMM Cc1ccc(N2C(=O)/C(=C/c3ccc4c(ccn4[C@H](C)C(=O)[O-])c3)C(=O)NC2=S)c(C)c1 ZINC000409190014 556995978 /nfs/dbraw/zinc/99/59/78/556995978.db2.gz UPGOZBSRGSPMPY-GYZOOYGHSA-N -1 1 447.516 3.735 40 10 IHCBMM CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000409190027 556995994 /nfs/dbraw/zinc/99/59/94/556995994.db2.gz UUJWFHFWGOJSCQ-CPNJWEJPSA-N -1 1 446.484 3.768 40 10 IHCBMM Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000033913886 557810128 /nfs/dbraw/zinc/81/01/28/557810128.db2.gz QHKWERGKKORRBD-KTZOAPACSA-N -1 1 438.896 3.893 40 10 IHCBMM Cc1ccc(OCCCn2cc(C=C3C(=O)[N-]C(=S)N(C)C3=O)c3ccccc32)cc1 ZINC000409149988 556974802 /nfs/dbraw/zinc/97/48/02/556974802.db2.gz XGTHCELUFJOONZ-ZHZULCJRSA-N -1 1 433.533 3.675 40 10 IHCBMM CSc1nc(N)c(N=Nc2ccc(S(=O)(=O)[N-]c3occ(C)c3C)cc2)c(=O)[nH]1 ZINC000104090687 557320038 /nfs/dbraw/zinc/32/00/38/557320038.db2.gz FHUOFRNKDSACOY-DQRAZIAOSA-N -1 1 434.503 3.912 40 10 IHCBMM CCOc1cc(Br)c(Br)c(C=C2SC(=S)[N-]C2=O)c1O ZINC000016688119 556626092 /nfs/dbraw/zinc/62/60/92/556626092.db2.gz QDJPZULXMYRVHM-FPYGCLRLSA-N -1 1 439.150 3.805 40 10 IHCBMM O=C1[N-]C(=O)/C(=C\c2c(Cc3ccccc3Br)ccc3ccccc32)C(=O)N1 ZINC000408868978 556874136 /nfs/dbraw/zinc/87/41/36/556874136.db2.gz ONQSFBZZPANGFH-UHFFFAOYSA-N -1 1 435.277 3.943 40 10 IHCBMM O=C1[N-]C(=O)/C(=C/c2c(Cc3ccccc3Br)ccc3ccccc32)C(=O)N1 ZINC000408868978 556874138 /nfs/dbraw/zinc/87/41/38/556874138.db2.gz ONQSFBZZPANGFH-UHFFFAOYSA-N -1 1 435.277 3.943 40 10 IHCBMM COc1ccc(-n2c(C)cc(CN3CCc4c(=O)[n-]c(-c5ccccn5)nc4C3)c2C)cc1 ZINC000072336806 556909404 /nfs/dbraw/zinc/90/94/04/556909404.db2.gz YUZMYFQLQSTXDU-UHFFFAOYSA-N -1 1 441.535 3.806 40 10 IHCBMM CC1=NN(c2ccc(I)cc2)C(=O)C1=CNc1ccc(C(=O)[O-])cc1 ZINC000016160760 557153690 /nfs/dbraw/zinc/15/36/90/557153690.db2.gz HLIIFWLUUZOPLN-YBEGLDIGSA-N -1 1 447.232 3.708 40 10 IHCBMM Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=Nc1ccc(C(=O)[O-])cc1 ZINC000016160760 557153693 /nfs/dbraw/zinc/15/36/93/557153693.db2.gz HLIIFWLUUZOPLN-YBEGLDIGSA-N -1 1 447.232 3.708 40 10 IHCBMM CCOc1ccccc1NC(=O)COc1ccc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000039794054 556437840 /nfs/dbraw/zinc/43/78/40/556437840.db2.gz GWPPQETVHIDXRG-WQRHYEAKSA-N -1 1 444.534 3.600 40 10 IHCBMM O=C(COc1ccc(C=C2SC(=S)[N-]C2=O)cc1)Nc1ccc(Br)cc1 ZINC000408760819 556687500 /nfs/dbraw/zinc/68/75/00/556687500.db2.gz ADDMVMHAHFKWCS-DHDCSXOGSA-N -1 1 449.351 3.955 40 10 IHCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Br)ccc1Cc1ccccc1Cl ZINC000408874612 556876088 /nfs/dbraw/zinc/87/60/88/556876088.db2.gz CMWSZVNLXVUTFD-UHFFFAOYSA-N -1 1 435.730 3.608 40 10 IHCBMM Cc1ccc(N2C(=O)/C(=C/c3ccc4c(ccn4[C@@H](C)C(=O)[O-])c3)C(=O)NC2=S)cc1C ZINC000409192199 556992201 /nfs/dbraw/zinc/99/22/01/556992201.db2.gz VNEHJOUUEKYZFB-UZUMKDMXSA-N -1 1 447.516 3.735 40 10 IHCBMM Cc1cccc(N2C(=O)/C(=C/c3ccc4c(ccn4[C@H](C)C(=O)[O-])c3)C(=O)NC2=S)c1C ZINC000409194224 556993214 /nfs/dbraw/zinc/99/32/14/556993214.db2.gz PFRFVWRMVPIXTD-GYZOOYGHSA-N -1 1 447.516 3.735 40 10 IHCBMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cn(Cc2ccc3c(c2)OCO3)c2ccccc12 ZINC000035145785 555897558 /nfs/dbraw/zinc/89/75/58/555897558.db2.gz UWPRXCMLPLEMHU-BKUYFWCQSA-N -1 1 437.455 3.880 40 10 IHCBMM Cc1ccc(N2C(=O)/C(=C\c3cccn3-c3cccc(C(=O)[O-])c3)C(=O)NC2=S)cc1C ZINC000009263197 556270201 /nfs/dbraw/zinc/27/02/01/556270201.db2.gz QYNVLHGCLMSACP-MOSHPQCFSA-N -1 1 445.500 3.624 40 10 IHCBMM Cc1ccc(N2C(=O)/C(=C/c3ccc4c(ccn4[C@H](C)C(=O)[O-])c3)C(=O)NC2=S)cc1C ZINC000409192198 556992134 /nfs/dbraw/zinc/99/21/34/556992134.db2.gz VNEHJOUUEKYZFB-IYSPOMMRSA-N -1 1 447.516 3.735 40 10 IHCBMM Cc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000096475861 557838200 /nfs/dbraw/zinc/83/82/00/557838200.db2.gz HCWPJFWOJXXEJQ-YBFXNURJSA-N -1 1 433.420 3.888 40 10 IHCBMM