smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C2=O)cc1 ZINC000008989978 553196797 /nfs/dbraw/zinc/19/67/97/553196797.db2.gz UNUCUEVXKLZGRX-MOSHPQCFSA-N -1 1 506.544 2.781 40 10 KFCBMM CC(=O)O[C@H](C)[C@@H]1[C@@]23O[C@]2(C(=O)C[C@]1(C)O)[C@H](O)c1c(O)c(-c2ccc4c(c2O)C(=O)c2c([O-])cc(C)c(C(C)=O)c2C4=O)ccc1C3=O ZINC000077269360 1059764686 /nfs/dbraw/zinc/76/46/86/1059764686.db2.gz JJRMFXHFOOMZIG-GANHTAAKSA-N -1 1 670.623 2.786 40 10 biogenic,in-vitro KFCBMM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(I)c(O)c(I)c1 ZINC000103846198 571363451 /nfs/dbraw/zinc/36/34/51/571363451.db2.gz RZALPXIEPCIBSN-XCVCLJGOSA-N -1 1 604.094 2.997 40 10 KFCBMM O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1cc(I)c([O-])c([N+](=O)[O-])c1 ZINC000103850935 571364784 /nfs/dbraw/zinc/36/47/84/571364784.db2.gz DLVHHKYQEVHEMJ-WEVVVXLNSA-N -1 1 513.244 2.875 40 10 KFCBMM O=C([O-])COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I ZINC000103851939 571365123 /nfs/dbraw/zinc/36/51/23/571365123.db2.gz ZBKCFCQEKJWOBF-YRNVUSSQSA-N -1 1 526.283 2.725 40 10 KFCBMM COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OCC(=O)[O-] ZINC000103852155 571365301 /nfs/dbraw/zinc/36/53/01/571365301.db2.gz CEFJXMBQXDJMKF-IZZDOVSWSA-N -1 1 556.309 2.734 40 10 KFCBMM Nc1nc(N)c(N=Nc2ccc(S(=O)(=O)c3ccc(NN=C4C(=O)N=C(N)N=C4N)cc3)cc2)c(=O)[n-]1 ZINC000104090966 571373547 /nfs/dbraw/zinc/37/35/47/571373547.db2.gz UNBYTCZXPDCWTG-SZDCHMHBSA-N -1 1 522.511 2.670 40 10 KFCBMM Nc1nc(N)c(N=Nc2ccc(S(=O)(=O)c3ccc(NN=C4C(=O)N=C(N)N=C4N)cc3)cc2)c(=O)[n-]1 ZINC000104090970 571373519 /nfs/dbraw/zinc/37/35/19/571373519.db2.gz UNBYTCZXPDCWTG-SNQKRLHOSA-N -1 1 522.511 2.670 40 10 KFCBMM CC(C)Oc1c(I)cc(I)cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000108423615 1059789458 /nfs/dbraw/zinc/78/94/58/1059789458.db2.gz KYSRUFCKELUTHE-UHFFFAOYSA-N -1 1 542.136 2.597 40 10 KFCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OCc1ccccc1F ZINC000113832643 571442479 /nfs/dbraw/zinc/44/24/79/571442479.db2.gz YVASMHUARYHILQ-UHFFFAOYSA-N -1 1 512.300 2.932 40 10 KFCBMM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(CCc4ccccc4)C3=O)cc2)n1 ZINC000408526316 572156941 /nfs/dbraw/zinc/15/69/41/572156941.db2.gz AXGHLIPGBUMOCZ-RCCKNPSSSA-N -1 1 520.571 2.511 40 10 KFCBMM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C2=O)cc1 ZINC000408526439 572157894 /nfs/dbraw/zinc/15/78/94/572157894.db2.gz BZCPTWXLEHNHSQ-KGENOOAVSA-N -1 1 536.570 2.872 40 10 KFCBMM Cc1cc(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCN(C)CC3)C2=O)ccc1Br ZINC000408526705 572158109 /nfs/dbraw/zinc/15/81/09/572158109.db2.gz CEBGRUMVPSIZOU-NTCAYCPXSA-N -1 1 554.405 2.670 40 10 KFCBMM CCc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2N2CCN(C)CC2)C1=O ZINC000408529155 572167484 /nfs/dbraw/zinc/16/74/84/572167484.db2.gz HCOFRQDIBNOTGI-DTQAZKPQSA-N -1 1 568.432 2.924 40 10 KFCBMM Cc1cc(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCN(C)CC3)C2=O)c(C)cc1Br ZINC000408532440 572179573 /nfs/dbraw/zinc/17/95/73/572179573.db2.gz MRKAEVCERIHLRH-NTCAYCPXSA-N -1 1 568.432 2.978 40 10 KFCBMM Cc1c(Br)ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCN(C)CC3)C2=O)c1C ZINC000408533149 572182042 /nfs/dbraw/zinc/18/20/42/572182042.db2.gz ODLOVPKZSLDSLR-NTCAYCPXSA-N -1 1 568.432 2.978 40 10 KFCBMM Cc1c(Br)ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCN(C)CC3)n(C)c(=O)n4C)C2=O)c1C ZINC000408534296 572185694 /nfs/dbraw/zinc/18/56/94/572185694.db2.gz QEMOQLSQHOOBJZ-SAPNQHFASA-N -1 1 596.486 2.587 40 10 KFCBMM Cc1cc(Br)c(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCN(C)CC3)C2=O)cc1C ZINC000408536011 572190388 /nfs/dbraw/zinc/19/03/88/572190388.db2.gz VEQCDVHUUXBGKU-QINSGFPZSA-N -1 1 568.432 2.978 40 10 KFCBMM Cc1cc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCN(C)CC3)n(C)c(=O)n4C)C2=O)c(C)cc1Br ZINC000408536572 572191494 /nfs/dbraw/zinc/19/14/94/572191494.db2.gz WRMYZHIPMSZRMA-SAPNQHFASA-N -1 1 596.486 2.587 40 10 KFCBMM CN1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC=C2C(=O)[N-]C(=O)N(c3cccc4ccccc43)C2=O)CC1 ZINC000408536726 572192285 /nfs/dbraw/zinc/19/22/85/572192285.db2.gz XPEIOWNMCRJXEN-OBGWFSINSA-N -1 1 511.542 2.752 40 10 KFCBMM CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408695748 1059557390 /nfs/dbraw/zinc/55/73/90/1059557390.db2.gz YEPHLWDYSVPKMY-NTUHNPAUSA-N -1 1 528.299 2.558 40 10 KFCBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408734771 1059567635 /nfs/dbraw/zinc/56/76/35/1059567635.db2.gz DKLBJXGMGCNZKE-UHFFFAOYSA-N -1 1 554.209 2.658 40 10 KFCBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408734771 1059567617 /nfs/dbraw/zinc/56/76/17/1059567617.db2.gz DKLBJXGMGCNZKE-UHFFFAOYSA-N -1 1 554.209 2.658 40 10 KFCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408735171 1059567540 /nfs/dbraw/zinc/56/75/40/1059567540.db2.gz KZTIMDXTNLDQCP-UHFFFAOYSA-N -1 1 570.277 2.823 40 10 KFCBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408735340 1059567023 /nfs/dbraw/zinc/56/70/23/1059567023.db2.gz NOYZYGSEVCRMKG-UHFFFAOYSA-N -1 1 507.209 2.816 40 10 KFCBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408735340 1059567004 /nfs/dbraw/zinc/56/70/04/1059567004.db2.gz NOYZYGSEVCRMKG-UHFFFAOYSA-N -1 1 507.209 2.816 40 10 KFCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408735819 1059566781 /nfs/dbraw/zinc/56/67/81/1059566781.db2.gz XDOUGEZPYUXHDY-UHFFFAOYSA-N -1 1 523.277 2.981 40 10 KFCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000408761790 1059013816 /nfs/dbraw/zinc/01/38/16/1059013816.db2.gz HPEOWPAIAGYPAN-UHFFFAOYSA-N -1 1 525.402 2.838 40 10 KFCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000408763947 1059001953 /nfs/dbraw/zinc/00/19/53/1059001953.db2.gz GUZKOPSZVUNFTG-UHFFFAOYSA-N -1 1 572.402 2.680 40 10 KFCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000408766435 1059570173 /nfs/dbraw/zinc/57/01/73/1059570173.db2.gz QNSHRVQMNBCEMM-UHFFFAOYSA-N -1 1 556.334 2.515 40 10 KFCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000408766435 1059570150 /nfs/dbraw/zinc/57/01/50/1059570150.db2.gz QNSHRVQMNBCEMM-UHFFFAOYSA-N -1 1 556.334 2.515 40 10 KFCBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408801487 1059572831 /nfs/dbraw/zinc/57/28/31/1059572831.db2.gz AZHAJEQAYKKMNJ-UHFFFAOYSA-N -1 1 523.239 2.536 40 10 KFCBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408801487 1059572815 /nfs/dbraw/zinc/57/28/15/1059572815.db2.gz AZHAJEQAYKKMNJ-UHFFFAOYSA-N -1 1 523.239 2.536 40 10 KFCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408810670 1059573477 /nfs/dbraw/zinc/57/34/77/1059573477.db2.gz JKHSUHGCMFPKKX-UHFFFAOYSA-N -1 1 537.266 2.927 40 10 KFCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408810670 1059573459 /nfs/dbraw/zinc/57/34/59/1059573459.db2.gz JKHSUHGCMFPKKX-UHFFFAOYSA-N -1 1 537.266 2.927 40 10 KFCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OCc1ccc(F)cc1 ZINC000408870007 1059017367 /nfs/dbraw/zinc/01/73/67/1059017367.db2.gz UJZTYLQXVXTSGG-UHFFFAOYSA-N -1 1 512.300 2.932 40 10 KFCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OS(=O)(=O)c1ccccc1 ZINC000408878939 1059579573 /nfs/dbraw/zinc/57/95/73/1059579573.db2.gz BUWCNTSWFRIAHD-UHFFFAOYSA-N -1 1 511.375 2.530 40 10 KFCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408881613 1059017407 /nfs/dbraw/zinc/01/74/07/1059017407.db2.gz LIXKRPLHBXBRNK-UHFFFAOYSA-N -1 1 539.307 2.701 40 10 KFCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OCc1cccc(F)c1 ZINC000408887730 1059580184 /nfs/dbraw/zinc/58/01/84/1059580184.db2.gz QRHOTVNEXMZFPG-UHFFFAOYSA-N -1 1 512.300 2.932 40 10 KFCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Br)c(OS(=O)(=O)c2ccccc2)c(Br)c1 ZINC000408889443 1059017451 /nfs/dbraw/zinc/01/74/51/1059017451.db2.gz HBCKHEGQQGNQAC-UHFFFAOYSA-N -1 1 546.218 2.894 40 10 KFCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OC(=O)c1ccc(OC)cc1 ZINC000408893869 1059580078 /nfs/dbraw/zinc/58/00/78/1059580078.db2.gz GOHYRFHQZBFBIW-UHFFFAOYSA-N -1 1 505.346 2.990 40 10 KFCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OC(=O)c1ccc(OC)cc1 ZINC000408898135 1059018076 /nfs/dbraw/zinc/01/80/76/1059018076.db2.gz UUULSRUBAFBSGU-UHFFFAOYSA-N -1 1 552.346 2.832 40 10 KFCBMM COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408904173 1059018031 /nfs/dbraw/zinc/01/80/31/1059018031.db2.gz FWHACFRQAKCVCC-VGOFMYFVSA-N -1 1 552.346 2.903 40 10 KFCBMM COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408904196 1059580693 /nfs/dbraw/zinc/58/06/93/1059580693.db2.gz GHDWKVNMZWQULT-NTUHNPAUSA-N -1 1 552.346 2.903 40 10 KFCBMM CCOc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCC(=O)[O-])c(OC)c3)C(=O)NC2=S)cc1 ZINC000408905548 1059580587 /nfs/dbraw/zinc/58/05/87/1059580587.db2.gz ZCKHZFULJCKLLJ-OVCLIPMQSA-N -1 1 582.372 2.993 40 10 KFCBMM COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408905946 1059017857 /nfs/dbraw/zinc/01/78/57/1059017857.db2.gz GMZAVVJIMGYJCY-VGOFMYFVSA-N -1 1 552.346 2.903 40 10 KFCBMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1 ZINC000408908327 1059581505 /nfs/dbraw/zinc/58/15/05/1059581505.db2.gz BSFOFOPMBKGIPL-RIYZIHGNSA-N -1 1 504.362 2.732 40 10 KFCBMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1 ZINC000408912611 1059581990 /nfs/dbraw/zinc/58/19/90/1059581990.db2.gz RHARAHJHOPUBSR-VGOFMYFVSA-N -1 1 522.352 2.871 40 10 KFCBMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1 ZINC000408913128 1059582273 /nfs/dbraw/zinc/58/22/73/1059582273.db2.gz KXNUYMDCYDLKJU-VGOFMYFVSA-N -1 1 569.352 2.713 40 10 KFCBMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000408914035 1059018979 /nfs/dbraw/zinc/01/89/79/1059018979.db2.gz XDKVKXZKIIAHAB-RIYZIHGNSA-N -1 1 504.362 2.732 40 10 KFCBMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1 ZINC000408915810 1059581427 /nfs/dbraw/zinc/58/14/27/1059581427.db2.gz ZGUFNWVIYYASMR-OVCLIPMQSA-N -1 1 565.389 2.882 40 10 KFCBMM COc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408919613 1059584729 /nfs/dbraw/zinc/58/47/29/1059584729.db2.gz ZBIVBPFWWITDMQ-MLPAPPSSSA-N -1 1 556.309 2.734 40 10 KFCBMM COc1cccc(OCCOc2c(I)cc(/C=C3\C(=O)[N-]C(=O)NC3=O)cc2OC)c1 ZINC000408969960 1059625152 /nfs/dbraw/zinc/62/51/52/1059625152.db2.gz XUZTVFQQKLUJFW-UHFFFAOYSA-N -1 1 538.294 2.516 40 10 KFCBMM COc1cccc(OCCOc2c(I)cc(/C=C3/C(=O)[N-]C(=O)NC3=O)cc2OC)c1 ZINC000408969960 1059625141 /nfs/dbraw/zinc/62/51/41/1059625141.db2.gz XUZTVFQQKLUJFW-UHFFFAOYSA-N -1 1 538.294 2.516 40 10 KFCBMM 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