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)S(=O)(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=[NH+]CCc3cc(F)ccc32)C1 ZINC000049590607 291217237 /nfs/dbraw/zinc/21/72/37/291217237.db2.gz COUATSPKMONOMY-HOCLYGCPSA-N 0 2 410.511 2.712 40 0 biogenic,in-vitro HFABLN O=S(=O)(Cc1ccccc1F)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000044902122 527199210 /nfs/dbraw/zinc/19/92/10/527199210.db2.gz CSFLTAHZQNPAHW-UHFFFAOYSA-N 0 2 421.475 2.963 40 0 HFABLN COC(=O)c1cc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc(C(=O)OC)c1 ZINC000408585025 557488222 /nfs/dbraw/zinc/48/82/22/557488222.db2.gz ARXBTMMLPMVPRO-UHFFFAOYSA-N 0 2 413.835 2.723 40 0 HFABLN CCOC(=O)CSc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1 ZINC000104556357 559161264 /nfs/dbraw/zinc/16/12/64/559161264.db2.gz DNXXAZMYMQKXII-UHFFFAOYSA-N 0 2 409.518 2.800 40 0 HFABLN COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)s2)cc1 ZINC000211743992 568455076 /nfs/dbraw/zinc/45/50/76/568455076.db2.gz NCOJUMMSKSYCEQ-UHFFFAOYSA-N 0 2 404.473 2.973 40 0 HFABLN COC(=O)c1ccc(OC)c(NS(=O)(=O)c2cc(C(=O)OC)ccc2Cl)c1 ZINC000223844148 568560633 /nfs/dbraw/zinc/56/06/33/568560633.db2.gz ZICLSCFRUXTMER-UHFFFAOYSA-N 0 2 413.835 2.723 40 0 HFABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1NC(C)=O ZINC000224340739 568578385 /nfs/dbraw/zinc/57/83/85/568578385.db2.gz LXMCDGYDSSBSSB-UHFFFAOYSA-N 0 2 404.473 2.973 40 0 HFABLN O=C([O-])CNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(C2CC2)[nH+]1 ZINC000329031260 568973718 /nfs/dbraw/zinc/97/37/18/568973718.db2.gz QIEXAVLRQHFQAC-UHFFFAOYSA-N 0 2 402.760 2.990 40 0 HFABLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc(Cl)c1OC ZINC000006630744 569334077 /nfs/dbraw/zinc/33/40/77/569334077.db2.gz KCOFBLYUHPWOHI-NTUHNPAUSA-N 0 2 401.806 2.809 40 0 HFABLN CCc1nnc(Nc2cc(C)nc([C@H]3CCCCN3C(=O)C=Cc3c[nH]cn3)n2)s1 ZINC000585291910 571310103 /nfs/dbraw/zinc/31/01/03/571310103.db2.gz VODBTROHPRGDAI-MVGZEHJDSA-N 0 2 424.534 3.433 40 0 HFABLN COc1ccc2c(c1)CC[NH+]=C2C[C@H]1CN(C(=O)NC(C)C)CC[C@H]1CC(=O)[O-] ZINC000049590469 291225677 /nfs/dbraw/zinc/22/56/77/291225677.db2.gz LBJLVMWOYINTGG-RDJZCZTQSA-N 0 2 401.507 2.961 40 0 biogenic,in-vitro HFABLN CCOC(=O)c1cc(I)c(O)c(I)c1 ZINC000032292373 521434720 /nfs/dbraw/zinc/43/47/20/521434720.db2.gz AVFDHVCJEMRWFS-UHFFFAOYSA-N 0 2 417.968 2.778 40 0 HFABLN Cc1cc2nc(C[C@H](NC(=O)Cn3nc(C)c(C)c3C)c3ccccc3)cc(=O)n2[nH]1 ZINC000019129998 558845379 /nfs/dbraw/zinc/84/53/79/558845379.db2.gz KOKLBPHFTXMLKD-FQEVSTJZSA-N 0 2 418.501 2.965 40 0 HFABLN CCCn1cc(S(=O)(=O)Nc2ccc([C@@H]3CCc4nncn4C3)cc2)c(C)n1 ZINC000019699174 558966559 /nfs/dbraw/zinc/96/65/59/558966559.db2.gz SCGAFIJUMLFRIV-MRXNPFEDSA-N 0 2 400.508 2.724 40 0 HFABLN COc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccnc(Nc3ncccn3)n2)cc1 ZINC000072377742 558966925 /nfs/dbraw/zinc/96/69/25/558966925.db2.gz YXRMBMSTHOFQKL-QGZVFWFLSA-N 0 2 412.475 2.545 40 0 HFABLN C[C@@H](NC(=O)COc1cccc(F)c1)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1 ZINC000100769394 559140022 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HFABLN CC(C)(C)c1ccc(S(=O)(=O)[N-]C(=O)c2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000257210269 568779189 /nfs/dbraw/zinc/77/91/89/568779189.db2.gz BTWVVCZMICXDFP-UHFFFAOYSA-N 0 2 416.543 2.935 40 0 HFABLN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc(Cl)ccc1OC ZINC000033859521 569351434 /nfs/dbraw/zinc/35/14/34/569351434.db2.gz PRTJTQXGBATEFG-UHFFFAOYSA-N 0 2 415.851 2.953 40 0 HFABLN C[N@@H+]1C[C@@H](NC(=O)CC(C)(C)CC(=O)[O-])C[C@H]1c1nc(-c2ccc(F)cc2)no1 ZINC000012529974 291220860 /nfs/dbraw/zinc/22/08/60/291220860.db2.gz VZYDBKINXLDKMW-GJZGRUSLSA-N 0 2 404.442 2.628 40 0 biogenic,in-vitro HFABLN C[N@H+]1C[C@@H](NC(=O)CC(C)(C)CC(=O)[O-])C[C@H]1c1nc(-c2ccc(F)cc2)no1 ZINC000012529974 291220862 /nfs/dbraw/zinc/22/08/62/291220862.db2.gz VZYDBKINXLDKMW-GJZGRUSLSA-N 0 2 404.442 2.628 40 0 biogenic,in-vitro HFABLN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000100069076 559129455 /nfs/dbraw/zinc/12/94/55/559129455.db2.gz INZOVSOKGFMSLB-CQSZACIVSA-N 0 2 405.389 2.949 40 0 HFABLN Cc1nn2c(nc(C)c(CCC(=O)N[C@@H](C)Cc3c[nH]c4c3cccc4C)c2=O)[nH]1 ZINC000100730605 559138714 /nfs/dbraw/zinc/13/87/14/559138714.db2.gz JTHDLLGPIHMZSI-ZDUSSCGKSA-N 0 2 406.490 2.504 40 0 HFABLN OC(c1cccs1)=C1[C@@H](c2cccc(O)c2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000004387915 560896372 /nfs/dbraw/zinc/89/63/72/560896372.db2.gz QGHBCPORZJWTGN-JMSVASOKSA-N 0 2 402.419 2.723 40 0 HFABLN CCOC(=O)c1sc(NS(=O)(=O)c2cc3oc(=O)[nH]c3cc2Cl)nc1C ZINC000223331772 568545506 /nfs/dbraw/zinc/54/55/06/568545506.db2.gz ZHJGURLAUNCFAB-UHFFFAOYSA-N 0 2 417.852 2.517 40 0 HFABLN CN1C(=O)N[C@H](c2cccc(O)c2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000002502282 568777251 /nfs/dbraw/zinc/77/72/51/568777251.db2.gz KLAHXTAKGDOFHY-ZENOOKHLSA-N 0 2 400.378 2.900 40 0 HFABLN COc1cc2nc(C3CC3)n(NC(=O)c3ccc(F)cc3F)c(=O)c2cc1OC ZINC000001365145 557257440 /nfs/dbraw/zinc/25/74/40/557257440.db2.gz LIEYJEMEEWJMIK-UHFFFAOYSA-N 0 2 401.369 2.953 40 0 HFABLN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1cccc(Cl)c1C ZINC000021010652 558429237 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40 0 HFABLN COC(=O)c1cccc(S(=O)(=O)Nc2nnc(-c3ccc(OC)cc3)s2)c1 ZINC000225788407 568674972 /nfs/dbraw/zinc/67/49/72/568674972.db2.gz JKONWRNSUCAKBP-UHFFFAOYSA-N 0 2 405.457 2.801 40 0 HFABLN CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000261365753 568819793 /nfs/dbraw/zinc/81/97/93/568819793.db2.gz VCWASZPLSWPWDD-LJQANCHMSA-O 0 2 423.474 2.860 40 0 HFABLN COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000005897612 569329102 /nfs/dbraw/zinc/32/91/02/569329102.db2.gz AULQGZVXGTUVLK-CPNJWEJPSA-N 0 2 421.453 2.507 40 0 HFABLN Cc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)CC(C)(C)CC(=O)[O-])C[N@H+]3C)n2)cc1 ZINC000012529736 291226793 /nfs/dbraw/zinc/22/67/93/291226793.db2.gz CKMZINFZXGHENR-HOTGVXAUSA-N 0 2 400.479 2.797 40 0 biogenic,in-vitro HFABLN Cc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)CC(C)(C)CC(=O)[O-])C[N@@H+]3C)n2)cc1 ZINC000012529736 291226797 /nfs/dbraw/zinc/22/67/97/291226797.db2.gz CKMZINFZXGHENR-HOTGVXAUSA-N 0 2 400.479 2.797 40 0 biogenic,in-vitro HFABLN 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ZINC000035315563 557691018 /nfs/dbraw/zinc/69/10/18/557691018.db2.gz RIKZBORVMBZMTG-KRWDZBQOSA-N 0 2 418.432 2.922 40 0 HFABLN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(C)c(Cl)c1 ZINC000021010760 558429110 /nfs/dbraw/zinc/42/91/10/558429110.db2.gz ZKLLUWHVUMFXBV-AWEZNQCLSA-N 0 2 417.940 2.622 40 0 HFABLN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(C)c(Cl)c1 ZINC000021010758 558429144 /nfs/dbraw/zinc/42/91/44/558429144.db2.gz ZKLLUWHVUMFXBV-CQSZACIVSA-N 0 2 417.940 2.622 40 0 HFABLN CC(C)Nc1nc(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH+]cc1C(=O)[O-] ZINC000049469597 558849516 /nfs/dbraw/zinc/84/95/16/558849516.db2.gz OCBLDTCWUXMSIX-UHFFFAOYSA-N 0 2 418.519 2.565 40 0 HFABLN CCCn1cc(S(=O)(=O)Nc2ccc([C@H]3CCc4nncn4C3)cc2)c(C)n1 ZINC000019699175 558966576 /nfs/dbraw/zinc/96/65/76/558966576.db2.gz SCGAFIJUMLFRIV-INIZCTEOSA-N 0 2 400.508 2.724 40 0 HFABLN CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)s1 ZINC000222621770 568521005 /nfs/dbraw/zinc/52/10/05/568521005.db2.gz WSDGUZJCGWSTIK-UHFFFAOYSA-N 0 2 424.533 2.842 40 0 HFABLN C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000261362379 569275507 /nfs/dbraw/zinc/27/55/07/569275507.db2.gz JAVNUFPVFIHBBW-LJQANCHMSA-O 0 2 423.474 2.851 40 0 HFABLN O=S(=O)(Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000044838612 527197577 /nfs/dbraw/zinc/19/75/77/527197577.db2.gz XSMUXVMABOPDII-UHFFFAOYSA-N 0 2 403.485 2.824 40 0 HFABLN Cc1cc(O)c(CC(Cc2c(O)cc(C)oc2=O)c2ccc3c(c2)OCO3)c(=O)o1 ZINC000057478260 558943551 /nfs/dbraw/zinc/94/35/51/558943551.db2.gz ZNNZWNSEPBVKNT-UHFFFAOYSA-N 0 2 412.394 2.919 40 0 HFABLN COc1ccc(S(=O)(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1C ZINC000072414563 558978155 /nfs/dbraw/zinc/97/81/55/558978155.db2.gz AXIJKACTRCZNGS-UHFFFAOYSA-N 0 2 412.514 2.818 40 0 HFABLN COc1ccc(CC(=O)N[C@H](C)c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)cc1 ZINC000100769373 559140100 /nfs/dbraw/zinc/14/01/00/559140100.db2.gz FMBFZJABFHIYIK-CQSZACIVSA-N 0 2 410.474 2.757 40 0 HFABLN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@@H]1CC(=O)N(c2cccc(F)c2)C1=O ZINC000101983991 560730267 /nfs/dbraw/zinc/73/02/67/560730267.db2.gz PWEJYHFKLDPYSC-AWEZNQCLSA-N 0 2 405.389 2.949 40 0 HFABLN CC(C)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)s1 ZINC000224913220 568603691 /nfs/dbraw/zinc/60/36/91/568603691.db2.gz WKTIJWYGCQNQCH-UHFFFAOYSA-N 0 2 422.583 2.533 40 0 HFABLN C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccccc1OCC(=O)[O-] ZINC000261364505 569275404 /nfs/dbraw/zinc/27/54/04/569275404.db2.gz LVIWLCVDAKCJIC-IBGZPJMESA-O 0 2 423.474 2.851 40 0 HFABLN CCc1nnc(Nc2cnc([C@@H]3CCCN(C(=O)/C=C/c4cccnc4)C3)cn2)s1 ZINC000585292587 571310014 /nfs/dbraw/zinc/31/00/14/571310014.db2.gz KUVUMMUQMSWCAO-KXPUMZMLSA-N 0 2 421.530 3.449 40 0 HFABLN CCOC(=O)c1c2c(sc1NS(=O)(=O)c1ccc3c(c1)OCCO3)CCC2 ZINC000408613944 557538021 /nfs/dbraw/zinc/53/80/21/557538021.db2.gz ZBMQCTADIMNYNE-UHFFFAOYSA-N 0 2 409.485 2.986 40 0 HFABLN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(C(C)C)cc1 ZINC000021010225 558429228 /nfs/dbraw/zinc/42/92/28/558429228.db2.gz BDFYRFHHZRYVBR-KRWDZBQOSA-N 0 2 411.549 2.784 40 0 HFABLN CCOC(=O)Cc1csc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)n1 ZINC000016682894 558799667 /nfs/dbraw/zinc/79/96/67/558799667.db2.gz CCYPHDNHTJOTDK-UHFFFAOYSA-N 0 2 416.349 2.745 40 0 HFABLN Cc1cccc(C)c1Nc1noc2c1CN(C(=O)C[C@@H]1SC(=O)NC1=O)CC2 ZINC000019235755 558854838 /nfs/dbraw/zinc/85/48/38/558854838.db2.gz AUXDNDQCAWRHBL-AWEZNQCLSA-N 0 2 400.460 2.661 40 0 HFABLN CS(=O)(=O)N1CC[C@H]2[C@@H](C1)[C@H](c1ccc(F)cc1)CN2C(=O)c1ccccc1 ZINC000019572583 558930695 /nfs/dbraw/zinc/93/06/95/558930695.db2.gz WLRDDGBENAALAF-UFYCRDLUSA-N 0 2 402.491 2.715 40 0 HFABLN O=C(COc1ccc(F)cc1)N1CCC[C@@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000072378065 558967267 /nfs/dbraw/zinc/96/72/67/558967267.db2.gz HXBRTFBYKCPRCN-OAHLLOKOSA-N 0 2 408.437 2.934 40 0 HFABLN COc1cc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)ccc1O ZINC000006576761 560631822 /nfs/dbraw/zinc/63/18/22/560631822.db2.gz UYRFCBZILYXXIW-WOSRLPQWSA-N 0 2 416.377 2.566 40 0 HFABLN COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(C)C)c2)s1 ZINC000225132449 568616580 /nfs/dbraw/zinc/61/65/80/568616580.db2.gz CVFLESKRAGFKIS-UHFFFAOYSA-N 0 2 417.534 2.736 40 0 HFABLN OC(c1cccs1)=C1[C@H](c2ccc(O)cc2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000004387913 557550094 /nfs/dbraw/zinc/55/00/94/557550094.db2.gz JFYMLPYODLEHIC-TYNCELHUSA-N 0 2 402.419 2.723 40 0 HFABLN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)no1 ZINC000003140515 568858210 /nfs/dbraw/zinc/85/82/10/568858210.db2.gz CNDRRZWSGOUTAY-UHFFFAOYSA-N 0 2 416.484 2.911 40 0 HFABLN O=C(CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O)N1CCCCCC1 ZINC000033624287 569350780 /nfs/dbraw/zinc/35/07/80/569350780.db2.gz QKDBOZWSRWZPEI-GDNBJRDFSA-N 0 2 405.432 2.739 40 0 HFABLN CCCn1c2ccc(S(=O)(=O)Nc3nnc(SC)s3)cc2sc1=O ZINC000225736431 568669453 /nfs/dbraw/zinc/66/94/53/568669453.db2.gz IEKSDNBZYCESHU-UHFFFAOYSA-N 0 2 402.548 2.847 40 0 HFABLN O=C(CC1(O)CCCCC1)N1CCO[C@@H](c2cccc(Nc3nncs3)n2)C1 ZINC000257206097 568777936 /nfs/dbraw/zinc/77/79/36/568777936.db2.gz BBVNGEZUAQPJQU-OAHLLOKOSA-N 0 2 403.508 2.662 40 0 HFABLN O=C(COc1ccc(F)cc1)N1CCO[C@@H](c2cccc(Nc3nncs3)n2)C1 ZINC000257308556 568807085 /nfs/dbraw/zinc/80/70/85/568807085.db2.gz TXEOCVUZYJPWLD-MRXNPFEDSA-N 0 2 415.450 2.795 40 0 HFABLN O=C([O-])CNc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)[nH+]1 ZINC000329024419 568973300 /nfs/dbraw/zinc/97/33/00/568973300.db2.gz OZTNZGAGASJKKP-UHFFFAOYSA-N 0 2 413.275 2.859 40 0 HFABLN O=S(=O)(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)c1cccs1 ZINC000224278136 569056838 /nfs/dbraw/zinc/05/68/38/569056838.db2.gz OVWAVDSVGNYURG-UHFFFAOYSA-N 0 2 401.517 2.666 40 0 HFABLN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC#N)c4ccccc34)C2=O)cc1 ZINC000006027274 569329298 /nfs/dbraw/zinc/32/92/98/569329298.db2.gz IXVXOPWLNWYLQK-LDADJPATSA-N 0 2 400.394 2.840 40 0 HFABLN O=C([O-])CCC(=O)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc(Cl)cc2)no1 ZINC000015675856 291229403 /nfs/dbraw/zinc/22/94/03/291229403.db2.gz CUKHECSNVGJTIJ-AWEZNQCLSA-N 0 2 401.810 2.604 40 0 biogenic,in-vitro HFABLN O=C([O-])CCC(=O)N1Cc2[nH]c[nH+]c2C[C@H]1c1nc(-c2ccc(Cl)cc2)no1 ZINC000015675856 291229405 /nfs/dbraw/zinc/22/94/05/291229405.db2.gz CUKHECSNVGJTIJ-AWEZNQCLSA-N 0 2 401.810 2.604 40 0 biogenic,in-vitro HFABLN O=C1N[C@@H](c2ccc3c(c2)OCO3)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000036056659 558797245 /nfs/dbraw/zinc/79/72/45/558797245.db2.gz BLUSYAKAHOJHAT-HEHGZKQESA-N 0 2 414.361 2.581 40 0 HFABLN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000101984015 560730294 /nfs/dbraw/zinc/73/02/94/560730294.db2.gz DRMMRHYWBWAWBP-HNNXBMFYSA-N 0 2 401.426 2.805 40 0 HFABLN CCCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)s1 ZINC000225685113 568664175 /nfs/dbraw/zinc/66/41/75/568664175.db2.gz JPXBJZCXSFRSRK-UHFFFAOYSA-N 0 2 402.548 2.754 40 0 HFABLN O=C(COc1ccc(F)cc1)N1CCO[C@H](c2cccc(Nc3nncs3)n2)C1 ZINC000257308555 568807144 /nfs/dbraw/zinc/80/71/44/568807144.db2.gz TXEOCVUZYJPWLD-INIZCTEOSA-N 0 2 415.450 2.795 40 0 HFABLN CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000261362868 568819315 /nfs/dbraw/zinc/81/93/15/568819315.db2.gz NEDRYEPUKYRBSM-SFHVURJKSA-O 0 2 411.463 2.685 40 0 HFABLN O=C([O-])CNc1nc(Nc2cccc(O)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329057234 568974891 /nfs/dbraw/zinc/97/48/91/568974891.db2.gz VWJBWVVGTFCSHJ-UHFFFAOYSA-N 0 2 420.347 2.832 40 0 HFABLN CCc1nnc(Nc2cnc([C@H]3CCCN(C(=O)/C=C/c4cccnc4)C3)cn2)s1 ZINC000585292588 571310239 /nfs/dbraw/zinc/31/02/39/571310239.db2.gz KUVUMMUQMSWCAO-WAVCKPEOSA-N 0 2 421.530 3.449 40 0 HFABLN CSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3C[NH+]2CCOCC2)c1 ZINC000012601836 291226487 /nfs/dbraw/zinc/22/64/87/291226487.db2.gz POZQLLWBYIXIPJ-JENIJYKNSA-N 0 2 404.580 2.573 40 0 biogenic,in-vitro HFABLN CCNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CN(C(=O)C2CCC2)CCO1 ZINC000019529228 558911098 /nfs/dbraw/zinc/91/10/98/558911098.db2.gz SPWGSPAGEAJMHP-XMMPIXPASA-N 0 2 407.514 2.825 40 0 HFABLN Cc1c(C(=O)NC2CC2)sc2nc3n(c(=O)c12)CCN(Cc1ccccc1)CC3 ZINC000019565175 558925288 /nfs/dbraw/zinc/92/52/88/558925288.db2.gz RNKVEDAAIKJZLG-UHFFFAOYSA-N 0 2 408.527 2.717 40 0 HFABLN COc1ccccc1N1C(=O)C[C@@H](c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1=O ZINC000101984004 560730287 /nfs/dbraw/zinc/73/02/87/560730287.db2.gz XPDPYUIZZIFVEB-ZDUSSCGKSA-N 0 2 417.425 2.818 40 0 HFABLN CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000261362866 568819274 /nfs/dbraw/zinc/81/92/74/568819274.db2.gz NEDRYEPUKYRBSM-GOSISDBHSA-O 0 2 411.463 2.685 40 0 HFABLN CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc(C(=O)[O-])cc1 ZINC000261366201 568819699 /nfs/dbraw/zinc/81/96/99/568819699.db2.gz XWWQLQKSDYPSRO-LJQANCHMSA-O 0 2 423.474 2.860 40 0 HFABLN CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000261365752 568819701 /nfs/dbraw/zinc/81/97/01/568819701.db2.gz VCWASZPLSWPWDD-IBGZPJMESA-O 0 2 423.474 2.860 40 0 HFABLN CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1ccc(C(=O)[O-])cc1 ZINC000261366200 568819752 /nfs/dbraw/zinc/81/97/52/568819752.db2.gz XWWQLQKSDYPSRO-IBGZPJMESA-O 0 2 423.474 2.860 40 0 HFABLN NC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010009763 557853747 /nfs/dbraw/zinc/85/37/47/557853747.db2.gz KKHXZOREHMEWKB-UHFFFAOYSA-N 0 2 401.469 2.900 40 0 HFABLN CCc1c(C)nn2c1[nH]c([C@H]1CCN(C(=O)CCCn3nc(C)cc3C)C1)cc2=O ZINC000012162021 558341996 /nfs/dbraw/zinc/34/19/96/558341996.db2.gz VTFZZVOMJCXHEM-KRWDZBQOSA-N 0 2 410.522 2.915 40 0 HFABLN CCc1c(C)[nH]n2c1nc([C@H]1CCN(C(=O)CCCn3nc(C)cc3C)C1)cc2=O ZINC000012162021 558342000 /nfs/dbraw/zinc/34/20/00/558342000.db2.gz VTFZZVOMJCXHEM-KRWDZBQOSA-N 0 2 410.522 2.915 40 0 HFABLN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1cccc2ccccc21 ZINC000021010247 558429150 /nfs/dbraw/zinc/42/91/50/558429150.db2.gz RONFSIJZJRSSNF-MRXNPFEDSA-N 0 2 419.528 2.814 40 0 HFABLN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000100069071 559129424 /nfs/dbraw/zinc/12/94/24/559129424.db2.gz INZOVSOKGFMSLB-AWEZNQCLSA-N 0 2 405.389 2.949 40 0 HFABLN CNC(=O)c1cc(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)c(C)s1 ZINC000006680023 560633692 /nfs/dbraw/zinc/63/36/92/560633692.db2.gz QRIXUGIJNLLDGQ-UHFFFAOYSA-N 0 2 404.897 2.888 40 0 HFABLN CCCCCCSC1=NC(=O)C2=c3ccccc3=NC(=C(O)c3ccccc3)N2N1 ZINC000588225130 560742781 /nfs/dbraw/zinc/74/27/81/560742781.db2.gz SMZABJUDQOGJEX-OAQYLSRUSA-N 0 2 420.538 2.653 40 0 HFABLN CNC(=O)c1cc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)ccc1OC ZINC000223122055 568538356 /nfs/dbraw/zinc/53/83/56/568538356.db2.gz JLUFUQVVBGTHBW-UHFFFAOYSA-N 0 2 418.500 2.683 40 0 HFABLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2)no1 ZINC000000958643 568758125 /nfs/dbraw/zinc/75/81/25/568758125.db2.gz MGANJWHXWPLANP-KRWDZBQOSA-N 0 2 415.427 2.562 40 0 HFABLN O=C([O-])CNc1nc(NCc2ccco2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329066595 568975481 /nfs/dbraw/zinc/97/54/81/568975481.db2.gz YBOFBABXLPSPGV-UHFFFAOYSA-N 0 2 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