smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(NC(=O)C2CC2)c(OC)cc1NC(=O)CCC(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000000881815 551556032 /nfs/dbraw/zinc/55/60/32/551556032.db2.gz XLZIIBHSDCHLLR-UHFFFAOYSA-N 0 3 508.619 3.552 40 0 KHABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NCCc3ccc(OC)c(OC)c3)cc2c1 ZINC000000928160 551580920 /nfs/dbraw/zinc/58/09/20/551580920.db2.gz KMBAVWLDKCMBNH-UHFFFAOYSA-N 0 3 538.714 3.959 40 0 KHABHN Cc1cc2cc([C@@H](c3nnnn3Cc3ccco3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1C ZINC000001381914 551658882 /nfs/dbraw/zinc/65/88/82/551658882.db2.gz QGAZISYNVVDWTM-SANMLTNESA-N 0 3 501.635 3.812 40 0 KHABHN Cc1cc2cc([C@H](c3nnnn3Cc3ccco3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1C ZINC000001381916 551658939 /nfs/dbraw/zinc/65/89/39/551658939.db2.gz QGAZISYNVVDWTM-AREMUKBSSA-N 0 3 501.635 3.812 40 0 KHABHN COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000001382164 551659510 /nfs/dbraw/zinc/65/95/10/551659510.db2.gz ZVWPOIUAPXDLMB-NDEPHWFRSA-N 0 3 527.673 3.806 40 0 KHABHN COc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000001382165 551659523 /nfs/dbraw/zinc/65/95/23/551659523.db2.gz ZVWPOIUAPXDLMB-MUUNZHRXSA-N 0 3 527.673 3.806 40 0 KHABHN CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000001382385 551660000 /nfs/dbraw/zinc/66/00/00/551660000.db2.gz MVXJZMHNEKIXSB-SANMLTNESA-N 0 3 501.635 3.758 40 0 KHABHN CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000001382386 551659969 /nfs/dbraw/zinc/65/99/69/551659969.db2.gz MVXJZMHNEKIXSB-AREMUKBSSA-N 0 3 501.635 3.758 40 0 KHABHN Cc1cc(NC(=O)NC(=O)c2ccccc2NC(=O)[C@@H](C)N)ccc1Oc1ncc(Br)cn1 ZINC000001633845 551687132 /nfs/dbraw/zinc/68/71/32/551687132.db2.gz PLLJSVYLRCMYEJ-CYBMUJFWSA-N 0 3 513.352 3.587 40 0 KHABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C ZINC000002429476 552117556 /nfs/dbraw/zinc/11/75/56/552117556.db2.gz OQJYFRXZUDHKGP-GSDHBNRESA-N 0 3 524.533 3.699 40 0 KHABHN O=S(=O)([N-]c1cccc(C2=[NH+]CCN2)c1)c1ccc(Oc2ccc(S(=O)(=O)[N-]c3cccc(C4=[NH+]CCN4)c3)cc2)cc1 ZINC000004522218 552462609 /nfs/dbraw/zinc/46/26/09/552462609.db2.gz NLLFTHHYNBQKDN-UHFFFAOYSA-N 0 3 616.725 3.780 40 0 KHABHN CCCCOCCCNCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CNCCCOCCCC)cc2)cc1 ZINC000004963343 552490513 /nfs/dbraw/zinc/49/05/13/552490513.db2.gz YIDILBTWQBYCMK-UHFFFAOYSA-N 0 3 590.787 3.989 40 0 KHABHN CCOC(=O)c1cc(C)nc2c1c(=O)n(-c1ccccc1)c(=O)n2CCCCN1CCN(c2ccccc2)CC1 ZINC000005580449 552505468 /nfs/dbraw/zinc/50/54/68/552505468.db2.gz CEIALHUCRRVMCS-UHFFFAOYSA-N 0 3 541.652 3.635 40 0 KHABHN CC(C)N(CN1C(=O)N/C(=C/c2cccc(/C=C3/NC(=O)N(CN(C(C)C)C(C)C)C3=O)c2)C1=O)C(C)C ZINC000005854803 552511080 /nfs/dbraw/zinc/51/10/80/552511080.db2.gz CZEZTRQEHHPQMD-RNIAWFEPSA-N 0 3 524.666 3.625 40 0 KHABHN Cc1ccc(-c2nnn(CC(=O)N([C@H](C(=O)NC3CCCC3)c3ccncc3)C3CCN(Cc4ccccc4)CC3)n2)o1 ZINC000006281125 552576975 /nfs/dbraw/zinc/57/69/75/552576975.db2.gz IXUHYJYVLHPZDV-PMERELPUSA-N 0 3 582.709 3.930 40 0 KHABHN Cc1ccc(-c2nnn(CC(=O)N([C@@H](C(=O)NC3CCCC3)c3ccncc3)C3CCN(Cc4ccccc4)CC3)n2)o1 ZINC000006281130 552576983 /nfs/dbraw/zinc/57/69/83/552576983.db2.gz IXUHYJYVLHPZDV-SSEXGKCCSA-N 0 3 582.709 3.930 40 0 KHABHN CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 ZINC000006511794 552597225 /nfs/dbraw/zinc/59/72/25/552597225.db2.gz SDAAQQLFKPRPMV-SANMLTNESA-N 0 3 539.656 3.741 40 0 KHABHN CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 ZINC000006511826 552597473 /nfs/dbraw/zinc/59/74/73/552597473.db2.gz SDAAQQLFKPRPMV-AREMUKBSSA-N 0 3 539.656 3.741 40 0 KHABHN COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(CSc3ccccc3)nn2)CC1 ZINC000008254014 571360456 /nfs/dbraw/zinc/36/04/56/571360456.db2.gz YQXRSXHDCGSKAA-NOOIUNMQSA-N 0 3 532.714 3.638 40 0 biogenic,in-vitro KHABHN COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(CSc3ccccc3)nn2)CC1 ZINC000008254017 1066492253 /nfs/dbraw/zinc/49/22/53/1066492253.db2.gz YQXRSXHDCGSKAA-FBILRYNDSA-N 0 3 532.714 3.638 40 0 biogenic,in-vitro KHABHN CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NCc3ccc4c(c3)OCO4)nn2)cc1 ZINC000008299181 552985742 /nfs/dbraw/zinc/98/57/42/552985742.db2.gz YUDFAIUFRMRAJW-QTJGBDASSA-N 0 3 501.631 3.998 40 0 biogenic,in-vitro KHABHN CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)NCc3ccc4c(c3)OCO4)nn2)cc1 ZINC000008299184 565093989 /nfs/dbraw/zinc/09/39/89/565093989.db2.gz YUDFAIUFRMRAJW-JRFVFWCSSA-N 0 3 501.631 3.998 40 0 biogenic,in-vitro KHABHN S=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)Nc1ccc(-n2cccn2)cc1 ZINC000008636252 560106644 /nfs/dbraw/zinc/10/66/44/560106644.db2.gz DRKDOZYJIPVGNG-IBGGVINMSA-N 0 3 515.731 3.691 40 0 biogenic,in-vitro KHABHN CC12CC(CC(C)(C)C1)N(S(=O)(=O)c1ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc1)C2 ZINC000008685603 553114619 /nfs/dbraw/zinc/11/46/19/553114619.db2.gz JMASXCFWPHVNAL-CUNXSJBXSA-N 0 3 561.726 3.549 40 0 KHABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC)cc4OC)[C@@H]3C2=O)cc1 ZINC000008741605 553132742 /nfs/dbraw/zinc/13/27/42/553132742.db2.gz NYIWAIRPVICZMQ-GVAUOCQISA-N 0 3 502.523 3.932 40 0 KHABHN COc1ccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccc(OC)cc2)N2C=Cc4ccccc4[C@@H]32)cc1 ZINC000008969178 553195024 /nfs/dbraw/zinc/19/50/24/553195024.db2.gz KVJDWPTYZIFSHS-XDZXDJIYSA-N 0 3 509.562 3.854 40 0 KHABHN COc1ccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)Nc2ccc(OC)cc2)cc1 ZINC000008969181 553195008 /nfs/dbraw/zinc/19/50/08/553195008.db2.gz KVJDWPTYZIFSHS-CWTOASCOSA-N 0 3 509.562 3.854 40 0 KHABHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(OC(=O)c4ccnn4C)cc3)[C@@H]2C1=O ZINC000009233563 553224372 /nfs/dbraw/zinc/22/43/72/553224372.db2.gz MEHWUOBAAVYLLW-NXCFDTQHSA-N 0 3 508.534 3.999 40 0 KHABHN CC(C)CCn1c2nnc(CCC(=O)NC3CCN(Cc4ccccc4)CC3)n2c2ccccc2c1=O ZINC000009831583 553309757 /nfs/dbraw/zinc/30/97/57/553309757.db2.gz AHTZPCPMDJCPSJ-UHFFFAOYSA-N 0 3 500.647 3.804 40 0 KHABHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(OC(=O)c4ccnn4C)cc3)[C@@H]2C1=O ZINC000013787563 553490755 /nfs/dbraw/zinc/49/07/55/553490755.db2.gz MEHWUOBAAVYLLW-GSDHBNRESA-N 0 3 508.534 3.999 40 0 KHABHN COc1cc(CNCCNC(=O)c2nonc2N)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016195635 553556470 /nfs/dbraw/zinc/55/64/70/553556470.db2.gz ZQTKOMNSVPUQCG-UHFFFAOYSA-N 0 3 500.770 3.719 40 0 KHABHN CC(C)(NC(=O)NCCN1CCCCC1)c1cccc(C(C)(C)NC(=O)NCCN2CCCCC2)c1 ZINC000016323370 553560489 /nfs/dbraw/zinc/56/04/89/553560489.db2.gz IYBOSJAIXDNQCB-UHFFFAOYSA-N 0 3 500.732 3.727 40 0 KHABHN C[C@@]1(CN2CCCCC2)COc2c(I)cc(I)cc2C1=O ZINC000016578170 553568729 /nfs/dbraw/zinc/56/87/29/553568729.db2.gz LUVOHNIKHKFDCP-MRXNPFEDSA-N 0 3 511.141 3.963 40 0 KHABHN C[C@]1(CN2CCCCC2)COc2c(I)cc(I)cc2C1=O ZINC000016578172 553568697 /nfs/dbraw/zinc/56/86/97/553568697.db2.gz LUVOHNIKHKFDCP-INIZCTEOSA-N 0 3 511.141 3.963 40 0 KHABHN CC(C)N(CN1C(=O)N/C(=C\c2cccc(/C=C3\NC(=O)N(CN(C(C)C)C(C)C)C3=O)c2)C1=O)C(C)C ZINC000016958419 553585410 /nfs/dbraw/zinc/58/54/10/553585410.db2.gz CZEZTRQEHHPQMD-GACBQCINSA-N 0 3 524.666 3.625 40 0 KHABHN Cc1cc(NC(=O)NC(=O)c2ccccc2NC(=O)[C@H](C)N)ccc1Oc1ncc(Br)cn1 ZINC000017219391 553590930 /nfs/dbraw/zinc/59/09/30/553590930.db2.gz PLLJSVYLRCMYEJ-ZDUSSCGKSA-N 0 3 513.352 3.587 40 0 KHABHN CC(C)N(CN1C(=O)N/C(=C/c2cccc(/C=C3\NC(=O)N(CN(C(C)C)C(C)C)C3=O)c2)C1=O)C(C)C ZINC000017223142 553591001 /nfs/dbraw/zinc/59/10/01/553591001.db2.gz CZEZTRQEHHPQMD-NQGGHMMCSA-N 0 3 524.666 3.625 40 0 KHABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4OC)[C@H]3C2=O)cc1 ZINC000018158303 553606628 /nfs/dbraw/zinc/60/66/28/553606628.db2.gz NYIWAIRPVICZMQ-DSITVLBTSA-N 0 3 502.523 3.932 40 0 KHABHN O=C(NCCCCCCNC(=O)N1CCN(C2CCCCC2)CC1)N1CCN(C2CCCCC2)CC1 ZINC000019074975 553612491 /nfs/dbraw/zinc/61/24/91/553612491.db2.gz QNTJYBSKLDXKJT-UHFFFAOYSA-N 0 3 504.764 3.867 40 0 KHABHN COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCN(C3CCCCC3)CC2)cc1 ZINC000019941317 553643383 /nfs/dbraw/zinc/64/33/83/553643383.db2.gz QYPSLFJDMJSJEG-NDEPHWFRSA-N 0 3 527.673 3.920 40 0 KHABHN COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCN(C3CCCCC3)CC2)cc1 ZINC000019941318 553643425 /nfs/dbraw/zinc/64/34/25/553643425.db2.gz QYPSLFJDMJSJEG-MUUNZHRXSA-N 0 3 527.673 3.920 40 0 KHABHN COc1ccc(Cn2nnnc2[C@H](c2cc3cccc(C)c3[nH]c2=O)N2CCN(C3CCCCC3)CC2)cc1 ZINC000019941542 553644778 /nfs/dbraw/zinc/64/47/78/553644778.db2.gz YGAGHUFSHXFJQU-NDEPHWFRSA-N 0 3 527.673 3.920 40 0 KHABHN COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)N2CCN(C3CCCCC3)CC2)cc1 ZINC000019941543 553644736 /nfs/dbraw/zinc/64/47/36/553644736.db2.gz YGAGHUFSHXFJQU-MUUNZHRXSA-N 0 3 527.673 3.920 40 0 KHABHN COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000020080012 553677839 /nfs/dbraw/zinc/67/78/39/553677839.db2.gz UQLORGJESYJRFP-HHHXNRCGSA-N 0 3 513.646 3.611 40 0 KHABHN COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000020080014 553677768 /nfs/dbraw/zinc/67/77/68/553677768.db2.gz UQLORGJESYJRFP-MHZLTWQESA-N 0 3 513.646 3.611 40 0 KHABHN COc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000020080217 553678318 /nfs/dbraw/zinc/67/83/18/553678318.db2.gz DGGDVMLSNCQZHT-HHHXNRCGSA-N 0 3 513.646 3.611 40 0 KHABHN COc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000020080220 553678279 /nfs/dbraw/zinc/67/82/79/553678279.db2.gz DGGDVMLSNCQZHT-MHZLTWQESA-N 0 3 513.646 3.611 40 0 KHABHN COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000020080229 553678313 /nfs/dbraw/zinc/67/83/13/553678313.db2.gz FRAPINACJHBWKM-HHHXNRCGSA-N 0 3 531.636 3.750 40 0 KHABHN COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000020080232 553678323 /nfs/dbraw/zinc/67/83/23/553678323.db2.gz FRAPINACJHBWKM-MHZLTWQESA-N 0 3 531.636 3.750 40 0 KHABHN CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000020080639 553679126 /nfs/dbraw/zinc/67/91/26/553679126.db2.gz DTDAEKMLDVHOIL-VWLOTQADSA-N 0 3 523.682 3.717 40 0 KHABHN CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000020080643 553679074 /nfs/dbraw/zinc/67/90/74/553679074.db2.gz DTDAEKMLDVHOIL-RUZDIDTESA-N 0 3 523.682 3.717 40 0 KHABHN COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1OC ZINC000020080646 553679144 /nfs/dbraw/zinc/67/91/44/553679144.db2.gz WOGYNDYPYXVZFQ-AREMUKBSSA-N 0 3 521.666 3.687 40 0 KHABHN COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1OC ZINC000020080648 553679110 /nfs/dbraw/zinc/67/91/10/553679110.db2.gz WOGYNDYPYXVZFQ-SANMLTNESA-N 0 3 521.666 3.687 40 0 KHABHN O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCN(C2CCCCC2)CC1)OCO3 ZINC000020080846 553679465 /nfs/dbraw/zinc/67/94/65/553679465.db2.gz NRRMHHZXIWIQLR-AREMUKBSSA-N 0 3 519.650 3.788 40 0 KHABHN O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCN(C2CCCCC2)CC1)OCO3 ZINC000020080849 553679560 /nfs/dbraw/zinc/67/95/60/553679560.db2.gz NRRMHHZXIWIQLR-SANMLTNESA-N 0 3 519.650 3.788 40 0 KHABHN COC[C@H]1CCCN1[C@H]1[C@@H](CN(Cc2cccc(Cl)c2)Cc2cccc(Cl)c2)O[C@@H](CO)[C@H]1O ZINC000020464704 553656851 /nfs/dbraw/zinc/65/68/51/553656851.db2.gz FXMQZEPAPMENGX-PUHDZGQXSA-N 0 3 509.474 3.596 40 0 biogenic,in-vitro KHABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1cccc(Cl)c1 ZINC000020801755 553698407 /nfs/dbraw/zinc/69/84/07/553698407.db2.gz LCEDMGOFHKDXTL-WOJBJXKFSA-N 0 3 508.928 3.887 40 0 KHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1cccc(Cl)c1 ZINC000020801758 553698277 /nfs/dbraw/zinc/69/82/77/553698277.db2.gz LCEDMGOFHKDXTL-VQTJNVASSA-N 0 3 508.928 3.887 40 0 KHABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1cccc(Cl)c1 ZINC000020801761 553698413 /nfs/dbraw/zinc/69/84/13/553698413.db2.gz LCEDMGOFHKDXTL-UXHICEINSA-N 0 3 508.928 3.887 40 0 KHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1cccc(Cl)c1 ZINC000020801764 553698378 /nfs/dbraw/zinc/69/83/78/553698378.db2.gz LCEDMGOFHKDXTL-PMACEKPBSA-N 0 3 508.928 3.887 40 0 KHABHN COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)c1 ZINC000022108636 553726128 /nfs/dbraw/zinc/72/61/28/553726128.db2.gz PFSJPITXGFZMGY-UHFFFAOYSA-N 0 3 507.572 3.768 40 0 KHABHN Cc1ccccc1C(=O)N/C(=C/c1ccc(-c2cccnc2Cl)o1)C(=O)NCCCN1CCN(C)CC1 ZINC000022797028 553751123 /nfs/dbraw/zinc/75/11/23/553751123.db2.gz FEEUQLPDCLBVSQ-LYBHJNIJSA-N 0 3 522.049 3.828 40 0 KHABHN Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCCN2CCN(C)CC2)cc1 ZINC000022829663 553754440 /nfs/dbraw/zinc/75/44/40/553754440.db2.gz HCNVCYZFCYEURM-UHFFFAOYSA-N 0 3 520.699 3.758 40 0 KHABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(F)cc1 ZINC000022838928 553758165 /nfs/dbraw/zinc/75/81/65/553758165.db2.gz WCYROWFQKKDZFL-CLJLJLNGSA-N 0 3 514.601 3.939 40 0 KHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(F)cc1 ZINC000022838933 553758119 /nfs/dbraw/zinc/75/81/19/553758119.db2.gz WCYROWFQKKDZFL-IZZNHLLZSA-N 0 3 514.601 3.939 40 0 KHABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(F)cc1 ZINC000022838937 553758148 /nfs/dbraw/zinc/75/81/48/553758148.db2.gz WCYROWFQKKDZFL-FTJBHMTQSA-N 0 3 514.601 3.939 40 0 KHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(F)cc1 ZINC000022838942 553758156 /nfs/dbraw/zinc/75/81/56/553758156.db2.gz WCYROWFQKKDZFL-UIOOFZCWSA-N 0 3 514.601 3.939 40 0 KHABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(OC)cc1 ZINC000022860785 553762844 /nfs/dbraw/zinc/76/28/44/553762844.db2.gz MEIUOIVLDZPICB-KAYWLYCHSA-N 0 3 526.637 3.809 40 0 KHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(OC)cc1 ZINC000022860791 553762910 /nfs/dbraw/zinc/76/29/10/553762910.db2.gz MEIUOIVLDZPICB-RRPNLBNLSA-N 0 3 526.637 3.809 40 0 KHABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(OC)cc1 ZINC000022860794 553762836 /nfs/dbraw/zinc/76/28/36/553762836.db2.gz MEIUOIVLDZPICB-SXOMAYOGSA-N 0 3 526.637 3.809 40 0 KHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(OC)cc1 ZINC000022860796 553762885 /nfs/dbraw/zinc/76/28/85/553762885.db2.gz MEIUOIVLDZPICB-SVBPBHIXSA-N 0 3 526.637 3.809 40 0 KHABHN COc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1OC ZINC000022867563 553764063 /nfs/dbraw/zinc/76/40/63/553764063.db2.gz NUBLXIHTXOFJKY-NDEPHWFRSA-N 0 3 543.672 3.620 40 0 KHABHN COc1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1OC ZINC000022867584 553764127 /nfs/dbraw/zinc/76/41/27/553764127.db2.gz NUBLXIHTXOFJKY-MUUNZHRXSA-N 0 3 543.672 3.620 40 0 KHABHN COC(=O)Nc1ccc(-c2nc3c(cnn3C3CCN(Cc4cccnc4)CC3)c(N3CCOCC3)n2)cc1 ZINC000043067855 554297453 /nfs/dbraw/zinc/29/74/53/554297453.db2.gz VDOCQQKGPJENHJ-UHFFFAOYSA-N 0 3 528.617 3.740 40 0 in-vitro KHABHN O=S(=O)(c1cncc(Br)c1N1CCNCC1)N(Cc1ccccc1)Cc1ccccc1 ZINC000072210948 553646016 /nfs/dbraw/zinc/64/60/16/553646016.db2.gz VDFXDRLNOQKKSM-UHFFFAOYSA-N 0 3 501.450 3.645 40 0 KHABHN Cc1ccc(S(=O)(=O)C2(S(=O)(=O)c3ccc(C)cc3)NCCCNCCNCCCNC2(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000095101083 553700388 /nfs/dbraw/zinc/70/03/88/553700388.db2.gz MMFCHQMWTKGIJY-UHFFFAOYSA-N 0 3 817.090 3.575 40 0 KHABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4OC)[C@@H]3C2=O)cc1 ZINC000095481371 553701787 /nfs/dbraw/zinc/70/17/87/553701787.db2.gz NYIWAIRPVICZMQ-SDHOMARFSA-N 0 3 502.523 3.932 40 0 KHABHN CC(=O)N1CCC(N2C[C@@H]3C[C@H]2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2O3)CC1 ZINC000096111962 553724393 /nfs/dbraw/zinc/72/43/93/553724393.db2.gz PDJRESRVOJVCTM-GMAHTHKFSA-N 0 3 503.521 3.965 40 0 biogenic,in-vitro KHABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC)cc4OC)[C@H]3C2=O)cc1 ZINC000096178816 553727152 /nfs/dbraw/zinc/72/71/52/553727152.db2.gz NYIWAIRPVICZMQ-SDHSZQHLSA-N 0 3 502.523 3.932 40 0 KHABHN CCOC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c5c(ccc4OC)C[C@H]2N(C)CC[C@]513 ZINC000096316359 553749526 /nfs/dbraw/zinc/74/95/26/553749526.db2.gz RQZDWSUDRWEDPG-SMXVUGKBSA-N 0 3 671.835 3.737 40 0 biogenic,in-vitro KHABHN CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c5c(ccc4OC)C[C@H]2N(C)CC[C@]513 ZINC000096316360 553749497 /nfs/dbraw/zinc/74/94/97/553749497.db2.gz RQZDWSUDRWEDPG-PNCJZBEVSA-N 0 3 671.835 3.737 40 0 biogenic,in-vitro KHABHN CCOC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c5c(ccc4OC)C[C@H]2N(C)CC[C@]513 ZINC000096316361 553749374 /nfs/dbraw/zinc/74/93/74/553749374.db2.gz RQZDWSUDRWEDPG-FRMUODNWSA-N 0 3 671.835 3.737 40 0 biogenic,in-vitro KHABHN CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c5c(ccc4OC)C[C@H]2N(C)CC[C@]513 ZINC000096316362 553749416 /nfs/dbraw/zinc/74/94/16/553749416.db2.gz RQZDWSUDRWEDPG-NZHGTKCDSA-N 0 3 671.835 3.737 40 0 biogenic,in-vitro KHABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C ZINC000097954262 553822668 /nfs/dbraw/zinc/82/26/68/553822668.db2.gz WWHDJJDKTKLCPB-GSDHBNRESA-N 0 3 542.523 3.838 40 0 KHABHN CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000098005923 554059687 /nfs/dbraw/zinc/05/96/87/554059687.db2.gz ABRHIFHIZPRUHT-XMMPIXPASA-N 0 3 572.131 3.657 40 0 KHABHN CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000098005924 554059645 /nfs/dbraw/zinc/05/96/45/554059645.db2.gz ABRHIFHIZPRUHT-DEOSSOPVSA-N 0 3 572.131 3.657 40 0 KHABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000100086659 554209283 /nfs/dbraw/zinc/20/92/83/554209283.db2.gz XWKOWAPIGQSJBP-UHFFFAOYSA-N 0 3 547.043 3.616 40 0 KHABHN Cc1ccc(-c2nnn(CC(=O)N([C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)C3CCN(Cc4ccccc4)CC3)n2)o1 ZINC000100277426 554275281 /nfs/dbraw/zinc/27/52/81/554275281.db2.gz CMWUGCJKYCRMEZ-IZEXYCQBSA-N 0 3 615.710 3.910 40 0 KHABHN Cc1ccc(-c2nnn(CC(=O)N([C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)C3CCN(Cc4ccccc4)CC3)n2)o1 ZINC000100277429 554275261 /nfs/dbraw/zinc/27/52/61/554275261.db2.gz CMWUGCJKYCRMEZ-QCENPCRXSA-N 0 3 615.710 3.910 40 0 KHABHN Cc1ccc(-c2nnn(CC(=O)N([C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)C3CCN(Cc4ccccc4)CC3)n2)o1 ZINC000100277432 554275242 /nfs/dbraw/zinc/27/52/42/554275242.db2.gz CMWUGCJKYCRMEZ-MVSFAKPFSA-N 0 3 615.710 3.910 40 0 KHABHN Cc1ccc(-c2nnn(CC(=O)N([C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)C3CCN(Cc4ccccc4)CC3)n2)o1 ZINC000100277434 554275248 /nfs/dbraw/zinc/27/52/48/554275248.db2.gz CMWUGCJKYCRMEZ-GRKNLSHJSA-N 0 3 615.710 3.910 40 0 KHABHN Cc1ccc(-c2nnn(CC(=O)N([C@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)C3CCN(Cc4ccccc4)CC3)n2)o1 ZINC000100277855 554276413 /nfs/dbraw/zinc/27/64/13/554276413.db2.gz FYPNTCQGIUUMQK-SVEHJYQDSA-N 0 3 603.749 3.833 40 0 KHABHN Cc1ccc(-c2nnn(CC(=O)N([C@@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)C3CCN(Cc4ccccc4)CC3)n2)o1 ZINC000100277857 554276465 /nfs/dbraw/zinc/27/64/65/554276465.db2.gz FYPNTCQGIUUMQK-ABYGYWHVSA-N 0 3 603.749 3.833 40 0 KHABHN Cc1ccc(-c2nnn(CC(=O)N([C@H](C(=O)NC[C@H]3CCCO3)c3cccs3)C3CCN(Cc4ccccc4)CC3)n2)o1 ZINC000100277860 554276372 /nfs/dbraw/zinc/27/63/72/554276372.db2.gz FYPNTCQGIUUMQK-IRPSRAIASA-N 0 3 603.749 3.833 40 0 KHABHN Cc1ccc(-c2nnn(CC(=O)N([C@@H](C(=O)NC[C@H]3CCCO3)c3cccs3)C3CCN(Cc4ccccc4)CC3)n2)o1 ZINC000100277862 554276472 /nfs/dbraw/zinc/27/64/72/554276472.db2.gz FYPNTCQGIUUMQK-VAVYLYDRSA-N 0 3 603.749 3.833 40 0 KHABHN COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCN(C3CCCCC3)CC2)cc1 ZINC000100299666 554290275 /nfs/dbraw/zinc/29/02/75/554290275.db2.gz JBFHMCPQEKYEES-MUUNZHRXSA-N 0 3 543.672 3.620 40 0 KHABHN COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCN(C3CCCCC3)CC2)cc1 ZINC000100299670 554290356 /nfs/dbraw/zinc/29/03/56/554290356.db2.gz JBFHMCPQEKYEES-NDEPHWFRSA-N 0 3 543.672 3.620 40 0 KHABHN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1 ZINC000101051725 554568596 /nfs/dbraw/zinc/56/85/96/554568596.db2.gz NWZQFMHHIZNBMR-UHFFFAOYSA-N 0 3 538.627 3.945 40 0 KHABHN O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2C(=O)N1c1ccc(Br)cc1 ZINC000101075983 554577525 /nfs/dbraw/zinc/57/75/25/554577525.db2.gz GTHPUBGMNHZGTL-KIHHCIJBSA-N 0 3 540.377 3.924 40 0 KHABHN O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2C(=O)N1c1ccc(Br)cc1 ZINC000101075985 554577463 /nfs/dbraw/zinc/57/74/63/554577463.db2.gz GTHPUBGMNHZGTL-LWSSLDFYSA-N 0 3 540.377 3.924 40 0 KHABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C ZINC000101114677 554642871 /nfs/dbraw/zinc/64/28/71/554642871.db2.gz WWHDJJDKTKLCPB-ZNZIZOMTSA-N 0 3 542.523 3.838 40 0 KHABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C ZINC000101125878 554645177 /nfs/dbraw/zinc/64/51/77/554645177.db2.gz OQJYFRXZUDHKGP-ZNZIZOMTSA-N 0 3 524.533 3.699 40 0 KHABHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(OC(=O)c4ccnn4C)cc3)[C@H]2C1=O ZINC000101179787 554666183 /nfs/dbraw/zinc/66/61/83/554666183.db2.gz MEHWUOBAAVYLLW-ZNZIZOMTSA-N 0 3 508.534 3.999 40 0 KHABHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(OC(=O)c4ccnn4C)cc3)[C@H]2C1=O ZINC000101179792 554666188 /nfs/dbraw/zinc/66/61/88/554666188.db2.gz MEHWUOBAAVYLLW-CYXNTTPDSA-N 0 3 508.534 3.999 40 0 KHABHN C[C@@H]1CCCCN1C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@H](O)CN3CCCC[C@@H]3C)cc2)cc1 ZINC000101210316 554678984 /nfs/dbraw/zinc/67/89/84/554678984.db2.gz WQQVWGCGYSSNDT-FATVKVNYSA-N 0 3 560.757 3.748 40 0 KHABHN C[C@H]1CCCCN1C[C@@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)CN3CCCC[C@@H]3C)cc2)cc1 ZINC000101210318 554679042 /nfs/dbraw/zinc/67/90/42/554679042.db2.gz WQQVWGCGYSSNDT-ASDGIDEWSA-N 0 3 560.757 3.748 40 0 KHABHN COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C ZINC000101788132 554838767 /nfs/dbraw/zinc/83/87/67/554838767.db2.gz RPOHKNUVOFWYQF-UHFFFAOYSA-N 0 3 553.683 3.944 40 0 KHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 ZINC000102099170 554880923 /nfs/dbraw/zinc/88/09/23/554880923.db2.gz MTVQFUFUOIHVFF-WUFINQPMSA-N 0 3 556.663 3.904 40 0 KHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 ZINC000102099175 554880893 /nfs/dbraw/zinc/88/08/93/554880893.db2.gz MTVQFUFUOIHVFF-NSOVKSMOSA-N 0 3 556.663 3.904 40 0 KHABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 ZINC000102099181 554880906 /nfs/dbraw/zinc/88/09/06/554880906.db2.gz MTVQFUFUOIHVFF-VSGBNLITSA-N 0 3 556.663 3.904 40 0 KHABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 ZINC000102099189 554880869 /nfs/dbraw/zinc/88/08/69/554880869.db2.gz MTVQFUFUOIHVFF-IZLXSDGUSA-N 0 3 556.663 3.904 40 0 KHABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000102252298 554903905 /nfs/dbraw/zinc/90/39/05/554903905.db2.gz DOBVGWJIYCTGLK-IZLXSDGUSA-N 0 3 556.663 3.817 40 0 KHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000102252301 554904020 /nfs/dbraw/zinc/90/40/20/554904020.db2.gz DOBVGWJIYCTGLK-NSOVKSMOSA-N 0 3 556.663 3.817 40 0 KHABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102252305 554904056 /nfs/dbraw/zinc/90/40/56/554904056.db2.gz DOBVGWJIYCTGLK-VSGBNLITSA-N 0 3 556.663 3.817 40 0 KHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102252311 554904029 /nfs/dbraw/zinc/90/40/29/554904029.db2.gz DOBVGWJIYCTGLK-WUFINQPMSA-N 0 3 556.663 3.817 40 0 KHABHN CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000102407562 554922221 /nfs/dbraw/zinc/92/22/21/554922221.db2.gz SOSFQHYSAMITQT-HHHXNRCGSA-N 0 3 595.766 3.792 40 0 KHABHN CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000102407564 554922265 /nfs/dbraw/zinc/92/22/65/554922265.db2.gz SOSFQHYSAMITQT-MHZLTWQESA-N 0 3 595.766 3.792 40 0 KHABHN COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(COc4ccc(F)c(Cl)c4)o3)c(=O)n12 ZINC000102442085 554929870 /nfs/dbraw/zinc/92/98/70/554929870.db2.gz VUKBPMJEXAPCRZ-HIDQVHHJSA-N 0 3 554.983 3.824 40 0 KHABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C ZINC000102744641 555035692 /nfs/dbraw/zinc/03/56/92/555035692.db2.gz WWHDJJDKTKLCPB-UODIDJSMSA-N 0 3 542.523 3.838 40 0 KHABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C ZINC000102748265 555042397 /nfs/dbraw/zinc/04/23/97/555042397.db2.gz OQJYFRXZUDHKGP-UODIDJSMSA-N 0 3 524.533 3.699 40 0 KHABHN C[C@H](O)C[NH2+]C(C)(C)CC(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C1=O ZINC000103654076 1066885865 /nfs/dbraw/zinc/88/58/65/1066885865.db2.gz AYBCFPXLXOLPIZ-IDISGSTGSA-N 0 3 567.694 3.637 40 0 KHABHN C[C@H](O)C[NH2+]C(C)(C)CC(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C1=O ZINC000103654076 1066885859 /nfs/dbraw/zinc/88/58/59/1066885859.db2.gz AYBCFPXLXOLPIZ-IDISGSTGSA-N 0 3 567.694 3.637 40 0 KHABHN COc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000105251492 571392341 /nfs/dbraw/zinc/39/23/41/571392341.db2.gz UMJLEYQNDYTGDA-UHFFFAOYSA-N 0 3 545.221 3.828 40 0 KHABHN CCOc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000105251878 571392281 /nfs/dbraw/zinc/39/22/81/571392281.db2.gz VJRNJIFOFSWWTB-UHFFFAOYSA-N 0 3 524.803 3.565 40 0 KHABHN CCOc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccccc1Cl ZINC000105251919 571392293 /nfs/dbraw/zinc/39/22/93/571392293.db2.gz KDTNKFZHIFAQHH-UHFFFAOYSA-N 0 3 524.803 3.565 40 0 KHABHN CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2OC)CCC[C@@H](N2CCN(CCO)CC2)C3)ncc1Cl ZINC000146980606 571456725 /nfs/dbraw/zinc/45/67/25/571456725.db2.gz BCSHRERPHLTPEE-OAQYLSRUSA-N 0 3 580.133 3.843 40 0 KHABHN 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ZINC000224823728 571620542 /nfs/dbraw/zinc/62/05/42/571620542.db2.gz LMVMXYLHDBCPNQ-MHZLTWQESA-N 0 3 505.640 3.945 40 0 KHABHN O=C(NCc1ccccc1CN1CCCCC1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 ZINC000224823771 571620561 /nfs/dbraw/zinc/62/05/61/571620561.db2.gz LMVMXYLHDBCPNQ-HHHXNRCGSA-N 0 3 505.640 3.945 40 0 KHABHN COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3CN3CCCCC3)Oc3ccccc32)cc1 ZINC000224838968 571622123 /nfs/dbraw/zinc/62/21/23/571622123.db2.gz HFXBMNZKKWAWKB-NDEPHWFRSA-N 0 3 535.666 3.954 40 0 KHABHN COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)ccc1[N-]S(C)(=O)=O ZINC000225418744 571785807 /nfs/dbraw/zinc/78/58/07/571785807.db2.gz OQLVWIVRBJQSKB-ZEQRLZLVSA-N 0 3 520.640 3.825 40 0 KHABHN COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)ccc1[N-]S(C)(=O)=O ZINC000225418782 571786258 /nfs/dbraw/zinc/78/62/58/571786258.db2.gz OQLVWIVRBJQSKB-RPWUZVMVSA-N 0 3 520.640 3.825 40 0 KHABHN COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)ccc1[N-]S(C)(=O)=O 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C[C@@H]1CCCCN1C[C@@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)CN3CCCC[C@H]3C)cc2)cc1 ZINC000245229394 572207040 /nfs/dbraw/zinc/20/70/40/572207040.db2.gz WQQVWGCGYSSNDT-POTDNYQPSA-N 0 3 560.757 3.748 40 0 KHABHN C[C@@H]1CCCCN1C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)CN3CCCC[C@@H]3C)cc2)cc1 ZINC000245229395 572207005 /nfs/dbraw/zinc/20/70/05/572207005.db2.gz WQQVWGCGYSSNDT-QYOOZWMWSA-N 0 3 560.757 3.748 40 0 KHABHN C[C@@H]1CCCCN1C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)CN3CCCC[C@H]3C)cc2)cc1 ZINC000245229396 572207197 /nfs/dbraw/zinc/20/71/97/572207197.db2.gz WQQVWGCGYSSNDT-XPGKHFPBSA-N 0 3 560.757 3.748 40 0 KHABHN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCN4CCCC[C@H]4CC)C3)c21 ZINC000245276877 572223996 /nfs/dbraw/zinc/22/39/96/572223996.db2.gz YWFGWDLYNUINLD-RBBKRZOGSA-N 0 3 583.593 3.530 40 0 KHABHN CC1CCC(N2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)CC(C)(C)C)[C@@H](CNC(=O)[C@@H]3C2)O4)CC1 ZINC000253395735 572283872 /nfs/dbraw/zinc/28/38/72/572283872.db2.gz CIBAXZFHPJPUCO-XWAUHFLQSA-N 0 3 582.786 3.759 40 0 KHABHN CC(C)(C)CN1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NCCN2CCCC2)C(=O)C1 ZINC000253396121 572284150 /nfs/dbraw/zinc/28/41/50/572284150.db2.gz DDICJMYHGDZOAB-RWKVZWLJSA-N 0 3 510.723 3.550 40 0 KHABHN CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(CC4CCCCC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253396407 572284029 /nfs/dbraw/zinc/28/40/29/572284029.db2.gz DRZYUMMBVQJKIB-DXLYGPJMSA-N 0 3 582.786 3.761 40 0 KHABHN O=S1(=O)NC[C@H](O)CN(CC2CCCCC2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3cccc(C(F)(F)F)c3)ccc21 ZINC000253396455 572284032 /nfs/dbraw/zinc/28/40/32/572284032.db2.gz DVEIECDZQOCRGO-QNVWVOQGSA-N 0 3 612.711 3.788 40 0 KHABHN O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccc(F)cc1)CC2=O)NCCN1CCCC1 ZINC000253400722 572285000 /nfs/dbraw/zinc/28/50/00/572285000.db2.gz LOGXIXHZCVOHFN-UHJOWHAZSA-N 0 3 548.703 3.843 40 0 KHABHN O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccc1)CC2=O)NCCN1CCCC1 ZINC000253402976 572285464 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Cc1nccn1CCCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)ccc3Cl)C2)cc1 ZINC000585282195 1066313677 /nfs/dbraw/zinc/31/36/77/1066313677.db2.gz ZFSASDCARZSDFI-SVBPBHIXSA-N 0 3 500.039 3.999 40 0 KHABHN COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3C)C2)cc1OCCn1ccnc1C ZINC000585285000 1066316832 /nfs/dbraw/zinc/31/68/32/1066316832.db2.gz BIXCANSGJODYQW-VMPREFPWSA-N 0 3 509.647 3.581 40 0 KHABHN CCc1nccn1CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3c(C)ccc(C)c3C)C2)cc1OC ZINC000585285030 1066317570 /nfs/dbraw/zinc/31/75/70/1066317570.db2.gz BQKLHVMHSKLRRK-FIBWVYCGSA-N 0 3 523.674 3.835 40 0 KHABHN COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3c(C)ccc(C)c3C)C2)cc1OCCn1ccnc1C ZINC000585285118 1066317304 /nfs/dbraw/zinc/31/73/04/1066317304.db2.gz COANQUYMIYEKBK-YTMVLYRLSA-N 0 3 509.647 3.581 40 0 KHABHN CCc1nccn1CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3C)C2)cc1OC ZINC000585285938 1066316376 /nfs/dbraw/zinc/31/63/76/1066316376.db2.gz FMQMVAPAGSDDCR-JDXGNMNLSA-N 0 3 523.674 3.835 40 0 KHABHN CCc1nccn1CCCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3)C2)cc1OC ZINC000585286716 1066317122 /nfs/dbraw/zinc/31/71/22/1066317122.db2.gz HYPKSWRYATUYTP-JDXGNMNLSA-N 0 3 523.674 3.917 40 0 KHABHN COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3)C2)ccc1OCCCn1ccnc1C ZINC000585286881 1066317714 /nfs/dbraw/zinc/31/77/14/1066317714.db2.gz JSPHRSDYAGHHDH-VMPREFPWSA-N 0 3 509.647 3.663 40 0 KHABHN COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3C)C2)ccc1OCCn1ccnc1C ZINC000585287245 1066315074 /nfs/dbraw/zinc/31/50/74/1066315074.db2.gz LKIYMTOPIBUBKL-VMPREFPWSA-N 0 3 509.647 3.581 40 0 KHABHN Cc1nccn1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)c1 ZINC000585287284 1066315361 /nfs/dbraw/zinc/31/53/61/1066315361.db2.gz MDGOVIPHQXSISP-UIOOFZCWSA-N 0 3 504.002 3.830 40 0 KHABHN COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3)C2)cc1OCCCn1ccnc1C ZINC000585287833 1066314749 /nfs/dbraw/zinc/31/47/49/1066314749.db2.gz SXAIOMUSTZSPNP-VMPREFPWSA-N 0 3 509.647 3.663 40 0 KHABHN COc1cc(CN2CC[C@H](O)[C@@](O)(COc3c(C)ccc(C)c3C)C2)ccc1OCCCn1ccnc1C ZINC000585288097 1066317903 /nfs/dbraw/zinc/31/79/03/1066317903.db2.gz WEEJTTGDZTXMEE-JDXGNMNLSA-N 0 3 523.674 3.971 40 0 KHABHN COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)cc1OCCCn1ccnc1C ZINC000585288265 1066316311 /nfs/dbraw/zinc/31/63/11/1066316311.db2.gz ZTKCBJCPFZYGQA-SVBPBHIXSA-N 0 3 534.028 3.838 40 0 KHABHN COc1ccc(CN2CCC(Nc3ncnc4sc(C(=O)N5CCOCC5)c(C)c43)CC2)cc1Cc1c(C)n[nH]c1C ZINC000585291722 1066318116 /nfs/dbraw/zinc/31/81/16/1066318116.db2.gz BPHVFNVDQZFJGW-UHFFFAOYSA-N 0 3 589.766 3.910 40 0 KHABHN CCc1nccn1Cc1cc(CN2CCC(Nc3ncnc4sc(C(=O)N5CCOCC5)c(C)c43)CC2)ccc1OC ZINC000585291735 1066318177 /nfs/dbraw/zinc/31/81/77/1066318177.db2.gz BUOGRKYTIPUPID-UHFFFAOYSA-N 0 3 589.766 3.786 40 0 KHABHN CCOc1ccc(CN2CCC(Nc3ncnc4sc(C(=O)N5CCOCC5)c(C)c43)CC2)cc1Cn1ccnc1 ZINC000585292878 1066318228 /nfs/dbraw/zinc/31/82/28/1066318228.db2.gz PJJMLEQCMVPSRS-UHFFFAOYSA-N 0 3 575.739 3.614 40 0 KHABHN CC1(C)Cc2c(sc3ncnc(NC4CCN(Cc5ccc(OCCCN6CC(=O)NC6=O)cc5)CC4)c23)CO1 ZINC000585292982 1066319232 /nfs/dbraw/zinc/31/92/32/1066319232.db2.gz QMUBOSSRSUSAEC-UHFFFAOYSA-N 0 3 564.712 3.940 40 0 KHABHN CCOc1ccc(CN2CCC(Nc3ncnc4sc(C(=O)N(C)C)c(C)c43)CC2)cc1Cn1ccnc1 ZINC000585293174 1066318362 /nfs/dbraw/zinc/31/83/62/1066318362.db2.gz DDZAJZGUKYEZSB-UHFFFAOYSA-N 0 3 533.702 3.843 40 0 KHABHN CCn1c2ccc(CN3CCC(Nc4ncnc5sc(C(=O)N6CCCC6)c(C)c54)CC3)cc2n(CC)c1=O ZINC000585293449 1066318312 /nfs/dbraw/zinc/31/83/12/1066318312.db2.gz HOECGXYTCFFFSC-UHFFFAOYSA-N 0 3 547.729 3.890 40 0 KHABHN COc1ccc(CN2CCC(Nc3ncnc4sc(C(=O)N5CCOCC5)c(C)c43)CC2)cc1Cn1ccnc1C ZINC000585293516 1066318576 /nfs/dbraw/zinc/31/85/76/1066318576.db2.gz ILTDMRZXZVXHRE-UHFFFAOYSA-N 0 3 575.739 3.532 40 0 KHABHN Cc1c(C(=O)N2CCCC2)sc2ncnc(NC3CCN(Cc4ccc(OCCCN5C(=O)NC(C)(C)C5=O)cc4)CC3)c12 ZINC000585294120 1066319073 /nfs/dbraw/zinc/31/90/73/1066319073.db2.gz OEMJGRSFYRLLSM-UHFFFAOYSA-N 0 3 619.792 3.833 40 0 KHABHN COc1cc(CN2CC[C@H]3CC(=O)N(CC4CC4)C[C@H](O)C(C)(C)COCCC[C@H]3C2)cc(OC)c1OC ZINC001534604424 1066873433 /nfs/dbraw/zinc/87/34/33/1066873433.db2.gz GLFHCHNOPKQGNL-DPZBCOQUSA-N 0 3 532.722 3.977 40 0 KHABHN CC1(C)COCCC[C@H]2CN(Cc3ccc4c(c3)OCCO4)CC[C@H]2CC(=O)N(CC2CC2)C[C@@H]1O ZINC001534604445 1066873354 /nfs/dbraw/zinc/87/33/54/1066873354.db2.gz KHLQKUAWSRBXRF-DPZBCOQUSA-N 0 3 500.680 3.722 40 0 KHABHN COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3CN(Cc4cnc[nH]4)CC[C@H]3CC2=O)cc1 ZINC001534612828 1066873476 /nfs/dbraw/zinc/87/34/76/1066873476.db2.gz LZUCOVPJFHQQRI-DPZBCOQUSA-N 0 3 512.695 3.515 40 0 KHABHN COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCCCN3CCN(C)CC3)ccc2c1 ZINC001547201087 1066875982 /nfs/dbraw/zinc/87/59/82/1066875982.db2.gz VSJSYEQNUROBQC-UHFFFAOYSA-N 0 3 503.599 3.819 40 0 KHABHN COc1ccc(CN2CCC3(CC2)CCOc2cc(-c4ccc(F)cc4F)ccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)cc1 ZINC001548890467 1066877758 /nfs/dbraw/zinc/87/77/58/1066877758.db2.gz PYERIWGXWHPMMJ-YWEHKCAJSA-N 0 3 627.710 3.698 40 0 KHABHN O=C1NC2(CCN(Cc3cccs3)CC2)CCOc2cc(-c3ccc(F)cc3F)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548890508 1066877620 /nfs/dbraw/zinc/87/76/20/1066877620.db2.gz RACGQBHEBKTJDR-BWKNWUBXSA-N 0 3 603.713 3.751 40 0 KHABHN COc1ccccc1CN1CCC2(CC1)CCOc1cc(-c3ccc(F)cc3F)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548890613 1066877772 /nfs/dbraw/zinc/87/77/72/1066877772.db2.gz UFGPUKAEILNLAY-SQHAQQRYSA-N 0 3 627.710 3.698 40 0 KHABHN