smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(F)c(Oc2cccc(N(C)C)c2)nc(Oc2cc(C(N)=[NH2+])ccc2[N-]S(C)(=O)=O)c1F ZINC000013474059 562966639 /nfs/dbraw/zinc/96/66/39/562966639.db2.gz ZUWOHLACCFNSLD-UHFFFAOYSA-N 0 1 491.520 3.974 1 0 JHAFMN COc1ccccc1N1CCN(CCCCNC(=O)c2nc3ccccc3n3cccc23)CC1 ZINC000013525819 562971427 /nfs/dbraw/zinc/97/14/27/562971427.db2.gz KWGKDFPPFUUSKQ-UHFFFAOYSA-N 0 1 457.578 3.828 1 0 JHAFMN C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)CCN1 ZINC000013796252 562993114 /nfs/dbraw/zinc/99/31/14/562993114.db2.gz QYPFPYWPJZLAOL-ZDUSSCGKSA-N 0 1 465.476 3.580 1 0 JHAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)c2ccc3c(c2)OCO3)c1Br ZINC000013815632 562996336 /nfs/dbraw/zinc/99/63/36/562996336.db2.gz GEBAVJXLKVTPEZ-UHFFFAOYSA-N 0 1 471.310 3.568 1 0 JHAFMN CCc1ccc(NS(=O)(=O)c2ccccc2NCC[C@@H]2CCC[N@H+]2C)c(C(=O)[O-])c1OC ZINC000014965127 563009108 /nfs/dbraw/zinc/00/91/08/563009108.db2.gz HWYFGXPGWZCSJI-KRWDZBQOSA-N 0 1 461.584 3.653 1 0 JHAFMN C[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1 ZINC000015952357 563012662 /nfs/dbraw/zinc/01/26/62/563012662.db2.gz HPVJLRBJHFUZCV-IBGZPJMESA-N 0 1 482.540 3.791 3 0 JHAFMN Cc1nc2cc(-c3c[nH]c(=O)c(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)c3)ccc2s1 ZINC000022935287 563018934 /nfs/dbraw/zinc/01/89/34/563018934.db2.gz BWPDVSFMPUAKCS-UHFFFAOYSA-N 0 1 473.602 3.960 1 0 JHAFMN Cc1ccnc(CNC(=O)Cc2c(C)ccc(NS(=O)(=O)c3cccc(Cl)c3)c2O)c1F ZINC000028570215 563070753 /nfs/dbraw/zinc/07/07/53/563070753.db2.gz JFWGYVBWNFXOCC-UHFFFAOYSA-N 0 1 477.945 3.856 1 0 JHAFMN O=C(Nc1ccc(Cl)cn1)c1ccccc1NS(=O)(=O)c1ccc(-n2ccccc2=O)cc1 ZINC000029046669 563092502 /nfs/dbraw/zinc/09/25/02/563092502.db2.gz CWAOSMHWHRAAOD-UHFFFAOYSA-N 0 1 480.933 3.939 1 0 JHAFMN O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Br ZINC000029125551 563094828 /nfs/dbraw/zinc/09/48/28/563094828.db2.gz CZLHNSIYJXDSCN-UHFFFAOYSA-N 0 1 487.847 3.755 1 0 JHAFMN O=C([O-])CCc1cc(=O)n(CC(=O)NCc2ccc(Nc3[nH]c4ccccc4[nH+]3)cc2)c2ccccc12 ZINC000029128432 563096198 /nfs/dbraw/zinc/09/61/98/563096198.db2.gz PJFPNZWEAPQLGV-UHFFFAOYSA-N 0 1 495.539 3.955 1 0 JHAFMN COc1ccc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c32)cc1 ZINC000033819999 563110988 /nfs/dbraw/zinc/11/09/88/563110988.db2.gz IOPJXAZBGZTRBA-GOSISDBHSA-N 0 1 482.540 3.794 1 0 JHAFMN COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCc2ccccc2)CC1 ZINC000040951823 563159729 /nfs/dbraw/zinc/15/97/29/563159729.db2.gz WMVUIFFSYBXFRY-UHFFFAOYSA-N 0 1 488.028 3.939 1 0 JHAFMN O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cc(Br)c[nH]1 ZINC000043078443 563166896 /nfs/dbraw/zinc/16/68/96/563166896.db2.gz ZTYKAZHGHHZJJO-UHFFFAOYSA-N 0 1 485.220 3.987 1 0 JHAFMN Nc1ncc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)nc1C(=O)c1cccnc1 ZINC000043208250 563168923 /nfs/dbraw/zinc/16/89/23/563168923.db2.gz OIUSEOHHFQQDOP-UHFFFAOYSA-N 0 1 465.922 3.806 1 0 JHAFMN Cc1cc(NC(=O)NCCN2CCC(NC(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccccc2n1 ZINC000045187174 563174321 /nfs/dbraw/zinc/17/43/21/563174321.db2.gz FYFRUEXDABZCIV-UHFFFAOYSA-N 0 1 499.537 4.000 1 0 JHAFMN CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1 ZINC000045244947 563181435 /nfs/dbraw/zinc/18/14/35/563181435.db2.gz NPUSBVULRVXZBZ-UHFFFAOYSA-N 0 1 462.425 3.535 1 0 JHAFMN O=S(=O)([N-]c1ccc2c(c1)CC[N@H+](Cc1cc[nH]n1)CC2)c1ccc(-c2ccccn2)s1 ZINC000049000336 563197149 /nfs/dbraw/zinc/19/71/49/563197149.db2.gz OSRBIQHRPHNLEN-UHFFFAOYSA-N 0 1 465.604 3.935 1 0 JHAFMN CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2 ZINC000003965128 562931149 /nfs/dbraw/zinc/93/11/49/562931149.db2.gz VBONNDPACFTZMX-QHCPKHFHSA-N 0 1 483.653 3.890 1 0 in-vitro JHAFMN CCCCCN(C)C(=O)C[N@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1 ZINC000013746920 562988267 /nfs/dbraw/zinc/98/82/67/562988267.db2.gz FPISJZHXLWMBIL-OUIFVKKZSA-N 0 1 482.577 3.914 1 0 JHAFMN COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(Cc4cc5ccccc5s4)CC3)[C@@H]1CO2 ZINC000026655862 563032400 /nfs/dbraw/zinc/03/24/00/563032400.db2.gz IHCKEJIXIYLTFT-GBXCKJPGSA-N 0 1 479.602 3.848 1 0 JHAFMN COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(Cc4csc5ccccc45)CC3)[C@H]1CO2 ZINC000026657469 563032480 /nfs/dbraw/zinc/03/24/80/563032480.db2.gz SNKCREOVGWDJDI-HYBUGGRVSA-N 0 1 479.602 3.848 1 0 JHAFMN CCN(CC)CC(=O)N(C)c1nc2c(ccc3sc(N(C)C(=O)CN(CC)CC)nc32)s1 ZINC000027180120 563040730 /nfs/dbraw/zinc/04/07/30/563040730.db2.gz RQFPYLDOCKLDOQ-UHFFFAOYSA-N 0 1 476.672 3.515 1 0 JHAFMN CCC(=O)N(c1ccccc1)C1(COC)CCN(CCSc2nnc(C(F)(F)F)n2C)CC1 ZINC000027986781 563053797 /nfs/dbraw/zinc/05/37/97/563053797.db2.gz ITRIISXCJKRREA-UHFFFAOYSA-N 0 1 485.576 3.850 1 0 JHAFMN COc1ccccc1N1CCN(CC[C@H](O)CNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1 ZINC000028711346 563076383 /nfs/dbraw/zinc/07/63/83/563076383.db2.gz DFRZQKVBIWCZAV-DEOSSOPVSA-N 0 1 471.601 3.569 1 0 JHAFMN COc1cccc(CN(C)C)c1OCC(=O)Nc1cc(-n2nc(C)cc2C)nc(-c2ccc(C)o2)n1 ZINC000029041698 563091699 /nfs/dbraw/zinc/09/16/99/563091699.db2.gz VXQXNOLFVCYRIO-UHFFFAOYSA-N 0 1 490.564 3.935 1 0 JHAFMN COc1ccc([C@H](c2cccs2)c2ccc(OC[C@H](O)CN3CCN(C)CC3)cc2)cc1 ZINC000029130301 563096935 /nfs/dbraw/zinc/09/69/35/563096935.db2.gz ARDUZGNKOIJBPK-GJZUVCINSA-N 0 1 452.620 3.924 1 0 JHAFMN CC(=O)c1ccc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c32)s1 ZINC000033820019 563110980 /nfs/dbraw/zinc/11/09/80/563110980.db2.gz NCONCLVEVRMXHN-UHFFFAOYSA-N 0 1 486.553 3.661 1 0 JHAFMN COc1cc2c(cc1OCCN1CCC(O)CC1)ncc(C(N)=O)c2Nc1ccc(F)c(Cl)c1 ZINC000040421066 563141476 /nfs/dbraw/zinc/14/14/76/563141476.db2.gz AJNJSFFOYCPZNE-UHFFFAOYSA-N 0 1 488.947 3.714 1 0 JHAFMN C[S@@](=O)c1ccc(-c2nc(-c3ccncc3)c(-c3cccc(NS(C)(=O)=O)c3)[nH]2)cc1 ZINC000040631714 563147029 /nfs/dbraw/zinc/14/70/29/563147029.db2.gz GTHHJTYXQHZWRY-PMERELPUSA-N 0 1 452.561 3.915 1 0 JHAFMN CN1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(Br)cc23)CC1 ZINC000043176083 563168142 /nfs/dbraw/zinc/16/81/42/563168142.db2.gz CCAKTJSSELVUBW-UHFFFAOYSA-N 0 1 452.349 3.532 1 0 JHAFMN CN1CCN(c2nc3cc(Cl)c(Cl)cc3c(NCCS(=O)(=O)Nc3ccccc3)n2)CC1 ZINC000045337998 563190726 /nfs/dbraw/zinc/19/07/26/563190726.db2.gz OXPWRNJNHCXVJF-UHFFFAOYSA-N 0 1 495.436 3.542 1 0 JHAFMN CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2CN2C(=O)COC2=O)cc1 ZINC000045354338 563192201 /nfs/dbraw/zinc/19/22/01/563192201.db2.gz HRYYRMWFRRSPFD-UHFFFAOYSA-N 0 1 492.513 3.690 1 0 JHAFMN Cc1ccccc1N1CCN(C[C@@H](O)CN2CCC(c3ccccc3)(c3ccccc3)C2=O)CC1 ZINC000053151141 563205018 /nfs/dbraw/zinc/20/50/18/563205018.db2.gz PMNUNIWMBSNCGQ-HHHXNRCGSA-N 0 1 469.629 3.697 1 0 JHAFMN CN1C(=O)[C@H]2[C@@H](Cc3ccccc3)N[C@]3(c4ccccc4N(Cc4ccccc4Cl)C3=O)[C@@H]2C1=O ZINC000012416583 523726221 /nfs/dbraw/zinc/72/62/21/523726221.db2.gz VZVLDZHHXJSNSA-QTRWAJEPSA-N 0 1 485.971 3.528 2 0 JHAFMN CNc1cc(OC)c(C(=O)NCCN(C)Cc2ccc(I)cc2)cc1Cl ZINC000014953604 560227802 /nfs/dbraw/zinc/22/78/02/560227802.db2.gz SSXZAENYAVXXOA-UHFFFAOYSA-N 0 1 487.769 3.857 1 0 in-vitro JHAFMN COc1cccc(CN2CC[C@H](NC(=O)c3cc(Cl)c(NC(=O)C4CC4)cc3OC)C2)c1 ZINC000000602171 562918517 /nfs/dbraw/zinc/91/85/17/562918517.db2.gz GQJLMYRAPOPGKD-KRWDZBQOSA-N 0 1 457.958 3.710 1 0 JHAFMN Brc1cc2nc(CN3CCN(c4ccccn4)CC3)[nH]c2c(Br)c1 ZINC000013581156 562975748 /nfs/dbraw/zinc/97/57/48/562975748.db2.gz QXIHXJBCHQNHHK-UHFFFAOYSA-N 0 1 451.166 3.805 1 0 JHAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)NCc2ccccc2)c1Br ZINC000013815558 562996327 /nfs/dbraw/zinc/99/63/27/562996327.db2.gz YERLCYSKOWRFNL-UHFFFAOYSA-N 0 1 456.343 3.538 1 0 JHAFMN Cc1noc(NS(=O)(=O)c2ccsc2[C@](C)(O)Cc2ccc3c(c2)OCO3)c1Cl ZINC000013815703 562996363 /nfs/dbraw/zinc/99/63/63/562996363.db2.gz SSUWDCUTKUTXBQ-GOSISDBHSA-N 0 1 456.929 3.678 1 0 JHAFMN C[N@@H+]1CCC[C@@H]1CCOc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964781 563008942 /nfs/dbraw/zinc/00/89/42/563008942.db2.gz AAOMCRXLZYHHET-GOSISDBHSA-N 0 1 458.580 3.928 1 0 JHAFMN C[N@H+]1CCC[C@@H]1CCOc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964781 563008943 /nfs/dbraw/zinc/00/89/43/563008943.db2.gz AAOMCRXLZYHHET-GOSISDBHSA-N 0 1 458.580 3.928 1 0 JHAFMN CN(C(=O)CNC(=O)[C@H](N)Cc1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl ZINC000027866921 563052411 /nfs/dbraw/zinc/05/24/11/563052411.db2.gz AQLNUGXATVURJG-OAQYLSRUSA-N 0 1 484.383 3.873 1 0 JHAFMN O=C([O-])C[C@@H]1OC(=O)N(CC(=O)NCC2CCC(Nc3[nH]c4ccccc4[nH+]3)CC2)c2ccccc21 ZINC000029128530 563096352 /nfs/dbraw/zinc/09/63/52/563096352.db2.gz PUNZTUWXCLUSNO-XWTGJVNOSA-N 0 1 491.548 3.822 1 0 JHAFMN CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2CN2C(=O)CCC2=O)cc1 ZINC000035821657 563120527 /nfs/dbraw/zinc/12/05/27/563120527.db2.gz KFQGCVGSHWAFGW-UHFFFAOYSA-N 0 1 490.541 3.860 1 0 JHAFMN COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCc2ccccc2)CC1 ZINC000040950693 563159512 /nfs/dbraw/zinc/15/95/12/563159512.db2.gz HMNSIYZLLSHPIE-UHFFFAOYSA-N 0 1 474.001 3.549 1 0 JHAFMN COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2c[nH]c3ccccc32)CC1 ZINC000040951509 563159635 /nfs/dbraw/zinc/15/96/35/563159635.db2.gz SNPLHLWWTKAUCZ-UHFFFAOYSA-N 0 1 484.984 3.711 1 0 JHAFMN Cc1c(Cl)cccc1S(=O)(=O)[N-]c1cccc(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)n1 ZINC000040952779 563160085 /nfs/dbraw/zinc/16/00/85/563160085.db2.gz WJCJFQKMZVAYOX-UHFFFAOYSA-N 0 1 499.036 3.731 1 0 JHAFMN COc1ccc([C@H]2SCC(=O)N2c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1OC ZINC000045320910 563188127 /nfs/dbraw/zinc/18/81/27/563188127.db2.gz OFMPEPJVTNMAPX-JOCHJYFZSA-N 0 1 471.560 3.678 1 0 JHAFMN CNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(OC(C)C)c1 ZINC000052996103 563204928 /nfs/dbraw/zinc/20/49/28/563204928.db2.gz JPZMFVIUNFOJPS-UHFFFAOYSA-N 0 1 475.597 3.862 1 0 JHAFMN Cc1sc2nc(SCCCN3CCN(c4nc5ccccc5s4)CC3)n(N)c(=O)c2c1C ZINC000059855844 563209326 /nfs/dbraw/zinc/20/93/26/563209326.db2.gz YZHWETPHARDZQM-UHFFFAOYSA-N 0 1 486.692 3.703 1 0 JHAFMN CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCC(C)C)c(=O)c2c1 ZINC000006181352 562936929 /nfs/dbraw/zinc/93/69/29/562936929.db2.gz YMPKWLRDUMUQES-UHFFFAOYSA-N 0 1 459.543 3.658 1 0 JHAFMN COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc4ccccc4n2C)CCO3)CC1 ZINC000011971653 562958065 /nfs/dbraw/zinc/95/80/65/562958065.db2.gz NSVUWYRUQLYPSJ-UHFFFAOYSA-N 0 1 461.562 3.598 1 0 JHAFMN N[C@H](Cc1cccc2ccccc21)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444805 562963990 /nfs/dbraw/zinc/96/39/90/562963990.db2.gz BWVYMOZIPOAYMY-MUUNZHRXSA-N 0 1 485.628 3.916 1 0 JHAFMN COc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(-c5ncccn5)c4)CC3)c2c1 ZINC000013679106 562983925 /nfs/dbraw/zinc/98/39/25/562983925.db2.gz BPMOXLBZGFFVMW-UHFFFAOYSA-N 0 1 486.576 3.626 1 0 JHAFMN CC(=O)Nc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc32)CC1 ZINC000013747147 562988340 /nfs/dbraw/zinc/98/83/40/562988340.db2.gz QGXSAIRCYXCNNU-UHFFFAOYSA-N 0 1 451.596 3.587 1 0 JHAFMN C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3cccc(Cl)c32)C[C@H](C)N1C ZINC000013795997 562993095 /nfs/dbraw/zinc/99/30/95/562993095.db2.gz UMDKHDBSGCSBSG-GASCZTMLSA-N 0 1 459.978 3.945 1 0 JHAFMN CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@@H]1Cc1ccccc1 ZINC000013813370 562996008 /nfs/dbraw/zinc/99/60/08/562996008.db2.gz YDXZCFLYIHUBSR-FQEVSTJZSA-N 0 1 475.412 3.565 1 0 JHAFMN O=C([O-])c1c(NS(=O)(=O)c2ccccc2NC(=O)CCC[NH+]2CCCC2)ccc2c1CCCC2 ZINC000014964682 563008795 /nfs/dbraw/zinc/00/87/95/563008795.db2.gz PGXQGVHNPOQAGX-UHFFFAOYSA-N 0 1 485.606 3.879 1 0 JHAFMN COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@H]1CO2 ZINC000022930675 563018313 /nfs/dbraw/zinc/01/83/13/563018313.db2.gz XHLHZPFSBCZVEA-KCWPFWIISA-N 0 1 473.573 3.786 1 0 JHAFMN CCCc1c(Cl)c(Cl)ccc1OC[C@H](O)COc1ccc(/C=C2\NC(=O)NC2=O)cc1 ZINC000027210410 563041926 /nfs/dbraw/zinc/04/19/26/563041926.db2.gz JBGDGIQFJYHORC-FNHQQPGVSA-N 0 1 465.333 3.945 1 0 JHAFMN CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000028362793 563061863 /nfs/dbraw/zinc/06/18/63/563061863.db2.gz QAPLCKNMNLMQBE-UHFFFAOYSA-N 0 1 478.658 3.924 1 0 JHAFMN O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1cscn1 ZINC000028525793 563067716 /nfs/dbraw/zinc/06/77/16/563067716.db2.gz RGUHVPHGUPECBL-UHFFFAOYSA-N 0 1 485.997 3.927 1 0 JHAFMN O=C([O-])C[C@@H]1NC(=O)N(CC(=O)NCc2ccc(Nc3[nH]c4ccccc4[nH+]3)cc2)c2ccccc21 ZINC000029128478 563096244 /nfs/dbraw/zinc/09/62/44/563096244.db2.gz NZJGUOQPKYELQI-NRFANRHFSA-N 0 1 484.516 3.668 1 0 JHAFMN Cc1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)co1 ZINC000029332940 563100679 /nfs/dbraw/zinc/10/06/79/563100679.db2.gz MZHAYCRBGOSXAA-VWLOTQADSA-N 0 1 478.574 3.712 1 0 JHAFMN CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1 ZINC000034643768 563114409 /nfs/dbraw/zinc/11/44/09/563114409.db2.gz UTJCXDMLSWYEJA-UHFFFAOYSA-N 0 1 490.652 3.620 1 0 JHAFMN CCN1CCN(c2c3cccc(C(F)(F)F)c3ncc2C2N=NC(=S)N2CCOC)CC1 ZINC000045256669 563182815 /nfs/dbraw/zinc/18/28/15/563182815.db2.gz JEQMWUJIVLHXIM-UHFFFAOYSA-N 0 1 466.533 3.589 1 0 JHAFMN O=C([O-])c1cccc(C(=O)N2C[C@@H]3C[N@H+](CC[C@H](NC(=O)C4CCCC4)c4ccccc4)C[C@@H]3C2)c1 ZINC000058519997 563206837 /nfs/dbraw/zinc/20/68/37/563206837.db2.gz KQXIIBUOMFWMTD-NXCFDTQHSA-N 0 1 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ZINC000058590751 563208092 /nfs/dbraw/zinc/20/80/92/563208092.db2.gz AUMIZIKCBYPWJM-UHFFFAOYSA-N 0 1 453.608 3.729 1 0 JHAFMN COc1nc2ccccc2cc1-c1c[nH]c([C@H](CCCCCC(C)=O)NC(=O)C2CN(C)C2)n1 ZINC000040876154 581100760 /nfs/dbraw/zinc/10/07/60/581100760.db2.gz TZDWXEFTYSLGGT-QFIPXVFZSA-N 0 1 463.582 3.892 1 0 JHAFMN Cc1c(C(=O)N2CCc3cc4ccnc(N5CCN(C)CC5)c4cc32)cnn1-c1ccccc1 ZINC000001494085 562920445 /nfs/dbraw/zinc/92/04/45/562920445.db2.gz TXRGJNXLUOJBIV-UHFFFAOYSA-N 0 1 452.562 3.684 1 0 JHAFMN COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(I)c2)CC1 ZINC000013526191 562971493 /nfs/dbraw/zinc/97/14/93/562971493.db2.gz ZTGGPHRIDWWDQW-UHFFFAOYSA-N 0 1 493.389 3.632 1 0 JHAFMN COc1ccccc1N1CCN(CCCCNC(=O)c2ccccc2I)CC1 ZINC000013526198 562971573 /nfs/dbraw/zinc/97/15/73/562971573.db2.gz BRNFEWAEDMSDHL-UHFFFAOYSA-N 0 1 493.389 3.632 1 0 JHAFMN O=C(N[C@H]1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc5ccccc54)CC3)nc21 ZINC000013539247 562973015 /nfs/dbraw/zinc/97/30/15/562973015.db2.gz JWBXTIIPMUTQEG-SANMLTNESA-N 0 1 494.643 3.862 1 0 JHAFMN C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)CCN1 ZINC000013796255 562993105 /nfs/dbraw/zinc/99/31/05/562993105.db2.gz QYPFPYWPJZLAOL-CYBMUJFWSA-N 0 1 465.476 3.580 1 0 JHAFMN COc1ccccc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Br ZINC000013815555 562996345 /nfs/dbraw/zinc/99/63/45/562996345.db2.gz SYCOUEQDKJKTQR-UHFFFAOYSA-N 0 1 472.342 3.869 1 0 JHAFMN CC[NH+](CC)CCC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964675 563008780 /nfs/dbraw/zinc/00/87/80/563008780.db2.gz PBVCAJNWNZOHDS-UHFFFAOYSA-N 0 1 473.595 3.735 1 0 JHAFMN CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCCO)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966434 563009312 /nfs/dbraw/zinc/00/93/12/563009312.db2.gz NAJFOBIBNBUZAN-VWLOTQADSA-N 0 1 483.519 3.562 1 0 JHAFMN COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4cc5ccccc5s4)CC3)[C@@H]1CO2 ZINC000022930628 563018301 /nfs/dbraw/zinc/01/83/01/563018301.db2.gz IHCKEJIXIYLTFT-RDPSFJRHSA-N 0 1 479.602 3.848 1 0 JHAFMN CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C2=C3C=CC=C[C@H]3N(C)C(=O)[C@H]2c2nn[nH]n2)cc1 ZINC000026574842 563030311 /nfs/dbraw/zinc/03/03/11/563030311.db2.gz JKCBHCHDWISWIV-ZJSXRUAMSA-N 0 1 492.587 3.676 1 0 JHAFMN CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C2=C3C=CC=C[C@@H]3N(C)C(=O)[C@@H]2c2nn[nH]n2)cc1 ZINC000026574837 563030314 /nfs/dbraw/zinc/03/03/14/563030314.db2.gz JKCBHCHDWISWIV-URXFXBBRSA-N 0 1 492.587 3.676 1 0 JHAFMN CC(C)C[C@H](NC(=O)[C@H](CCCCCCCCC[NH3+])N[C@H](C)C(=O)[O-])C(=O)Nc1ccccc1 ZINC000027625782 563047414 /nfs/dbraw/zinc/04/74/14/563047414.db2.gz BJHMYZYTJBIHAQ-PUHATCMVSA-N 0 1 476.662 3.667 1 0 JHAFMN COc1ccc(C(=O)N2CCNCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc21 ZINC000028565357 563069369 /nfs/dbraw/zinc/06/93/69/563069369.db2.gz MMPZXHFLUCMNOG-UHFFFAOYSA-N 0 1 464.476 3.701 1 0 JHAFMN Cc1ccc([N-]S(=O)(=O)c2cccc(Cl)c2C)c(O)c1CC(=O)NCc1ccc(N)[nH+]c1C ZINC000028570416 563070722 /nfs/dbraw/zinc/07/07/22/563070722.db2.gz DYRUHHUDOIGYEC-UHFFFAOYSA-N 0 1 488.997 3.608 1 0 JHAFMN C[N@H+](Cc1ccccc1)C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CCO1 ZINC000028767084 563078896 /nfs/dbraw/zinc/07/88/96/563078896.db2.gz UIXKNVCEORLEET-SFHVURJKSA-N 0 1 483.515 3.650 1 0 JHAFMN CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000028817814 563079932 /nfs/dbraw/zinc/07/99/32/563079932.db2.gz WUTCDIFLPLKLBC-CLJLJLNGSA-N 0 1 493.648 3.958 1 0 JHAFMN O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(OC(F)(F)F)cc1 ZINC000029125373 563094702 /nfs/dbraw/zinc/09/47/02/563094702.db2.gz YKCNWJADCVOOPO-UHFFFAOYSA-N 0 1 492.947 3.891 1 0 JHAFMN NC(=O)[C@@H](Cc1cnc[nH]1)N(Cc1cc(-c2ccccc2)on1)Cc1cccc(Br)c1 ZINC000029559089 563106919 /nfs/dbraw/zinc/10/69/19/563106919.db2.gz CEYZTLVBILUAJF-OAQYLSRUSA-N 0 1 480.366 3.926 1 0 JHAFMN CN1CCN(c2cccc3nc(CN(CC(F)(F)F)[C@H]4CCCc5cccnc54)cn32)CC1 ZINC000035801799 563120351 /nfs/dbraw/zinc/12/03/51/563120351.db2.gz YFHHDEUDFFNCEW-FQEVSTJZSA-N 0 1 458.532 3.923 1 0 JHAFMN CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)NCc5ccccc5)sc43)cc2)CC1 ZINC000036473580 563130330 /nfs/dbraw/zinc/13/03/30/563130330.db2.gz PNCYEXRWXPIGPC-UHFFFAOYSA-N 0 1 474.590 3.559 1 0 JHAFMN Cc1cc[nH+]c(NCc2cn(-c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)nn2)c1 ZINC000043176807 563168265 /nfs/dbraw/zinc/16/82/65/563168265.db2.gz GNNSUMADLWATJP-DEOSSOPVSA-N 0 1 498.587 3.934 1 0 JHAFMN COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1OC ZINC000045374674 563194086 /nfs/dbraw/zinc/19/40/86/563194086.db2.gz RUVNTEGYLMYXCF-UHFFFAOYSA-N 0 1 459.546 3.874 1 0 JHAFMN COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cccc(F)c4N4C[C@@H](C)C[C@H](C)[C@@H]43)C2=O)cc1 ZINC000036056349 524395033 /nfs/dbraw/zinc/39/50/33/524395033.db2.gz MHYIXUUGVOGOGQ-FPLUNSGBSA-N 0 1 451.498 3.511 2 0 JHAFMN CCN(CC)C(=O)C(=O)c1c[nH]c2ccc(NS(=O)(=O)c3cccc4cccnc43)cc12 ZINC000013611794 562979475 /nfs/dbraw/zinc/97/94/75/562979475.db2.gz QUJQEVWYSDTKRE-UHFFFAOYSA-N 0 1 450.520 3.568 1 0 JHAFMN CCCC(CCC)C[NH+]1CCN(C(=O)CCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1 ZINC000013725837 562984751 /nfs/dbraw/zinc/98/47/51/562984751.db2.gz JJJXUOUQDVSTMK-UHFFFAOYSA-N 0 1 467.614 3.924 1 0 JHAFMN COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2C)CC1 ZINC000013761032 562989777 /nfs/dbraw/zinc/98/97/77/562989777.db2.gz ILDZMVWPLWDXRZ-UHFFFAOYSA-N 0 1 458.653 3.925 1 0 JHAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCn1cccn1 ZINC000013780911 562992029 /nfs/dbraw/zinc/99/20/29/562992029.db2.gz DOMNHAGPHWGKAM-TVZXLZGTSA-N 0 1 498.624 3.600 1 0 JHAFMN CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1 ZINC000013813373 562995977 /nfs/dbraw/zinc/99/59/77/562995977.db2.gz YDXZCFLYIHUBSR-HXUWFJFHSA-N 0 1 475.412 3.565 1 0 JHAFMN CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966349 563009211 /nfs/dbraw/zinc/00/92/11/563009211.db2.gz UAXNNGUDPWZOKX-VWLOTQADSA-N 0 1 483.519 3.826 1 0 in-vitro JHAFMN COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4cccc5ccccc54)CC3)[C@H]1CO2 ZINC000026644039 563031669 /nfs/dbraw/zinc/03/16/69/563031669.db2.gz JNMSRIDVZNTYJE-KCWPFWIISA-N 0 1 473.573 3.786 1 0 JHAFMN CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(OC(F)F)cc2)ccc1O ZINC000026830561 563036226 /nfs/dbraw/zinc/03/62/26/563036226.db2.gz XWLVOJZVWRCRMD-OFNKIYASSA-N 0 1 492.544 3.972 1 0 JHAFMN CCCc1c(Cl)c(Cl)ccc1OC[C@@H](O)COc1ccc(/C=C2\NC(=O)NC2=O)cc1 ZINC000027210406 563041915 /nfs/dbraw/zinc/04/19/15/563041915.db2.gz JBGDGIQFJYHORC-KPYNCUPYSA-N 0 1 465.333 3.945 1 0 JHAFMN CC(C)C[C@@H]1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC[C@H](C)O)C1=O ZINC000028817807 563079899 /nfs/dbraw/zinc/07/98/99/563079899.db2.gz OJHDBBXDBNHARM-NVQXNPDNSA-N 0 1 493.648 3.958 1 0 JHAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc3c(c2C)OCO3)c1Cl ZINC000029404537 563102690 /nfs/dbraw/zinc/10/26/90/563102690.db2.gz NZCBNXIFYOIDAA-UHFFFAOYSA-N 0 1 455.901 3.788 1 0 JHAFMN O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(OCC2CC2)cc1 ZINC000029417011 563103736 /nfs/dbraw/zinc/10/37/36/563103736.db2.gz CQXUMMHWSSOPOB-QFIPXVFZSA-N 0 1 466.534 3.513 1 0 JHAFMN O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12)OCc1cnc[nH]1 ZINC000029565552 563107337 /nfs/dbraw/zinc/10/73/37/563107337.db2.gz VKTIKXABSICUSS-DEOSSOPVSA-N 0 1 470.533 3.569 1 0 JHAFMN CC(C)CCN(C)CC(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C ZINC000038150647 563132307 /nfs/dbraw/zinc/13/23/07/563132307.db2.gz PLFVTFAUAOWBAE-DEOSSOPVSA-N 0 1 481.637 3.826 1 0 JHAFMN CN(Cc1ccc2[nH]cc(C(=O)C(F)(F)F)c2c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000045314752 563187318 /nfs/dbraw/zinc/18/73/18/563187318.db2.gz IHDQEIVAVYPVRH-JOCHJYFZSA-N 0 1 493.436 3.802 1 0 JHAFMN Nc1nccc(-c2ccc3[nH]c([C@@H]4COc5ccc(C(=O)NCc6cccnc6)cc5C4)nc3c2)n1 ZINC000049054181 563200345 /nfs/dbraw/zinc/20/03/45/563200345.db2.gz XQYNNQJIZZSZHD-FQEVSTJZSA-N 0 1 477.528 3.646 1 0 JHAFMN COc1ccc(C[C@@H](N)c2csc(NC(=O)NCCc3ccc(OC)c(OC)c3)n2)cc1 ZINC000061907104 563210578 /nfs/dbraw/zinc/21/05/78/563210578.db2.gz CAPJNBWREHDGBW-GOSISDBHSA-N 0 1 456.568 3.776 3 0 JHAFMN C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c(O)cc(CO)oc-3c(-c3cccc(O)c3)c2OC1(C)C ZINC000085595284 560063830 /nfs/dbraw/zinc/06/38/30/560063830.db2.gz CGJQCVCEFRUYAU-QGMYECFESA-N 0 1 466.486 3.955 1 0 biogenic,in-vitro JHAFMN C/C=C(/C)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3c(-c3cccc(O)c3)c2OC1(C)C ZINC000085595284 560063832 /nfs/dbraw/zinc/06/38/32/560063832.db2.gz CGJQCVCEFRUYAU-QGMYECFESA-N 0 1 466.486 3.955 1 0 biogenic,in-vitro JHAFMN COC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C ZINC000003933043 562930139 /nfs/dbraw/zinc/93/01/39/562930139.db2.gz KZCMMZOLCBZLNG-QHCPKHFHSA-N 0 1 466.607 3.699 1 0 JHAFMN COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCCCC1)C(C)=O ZINC000013746494 562988108 /nfs/dbraw/zinc/98/81/08/562988108.db2.gz IUIUBUZQXJCBDQ-XMMPIXPASA-N 0 1 476.621 3.738 1 0 JHAFMN COc1cccc2c1ccc(=O)n2CCCN1CCN(c2cccc(Br)c2)CC1 ZINC000013803894 562994814 /nfs/dbraw/zinc/99/48/14/562994814.db2.gz KECHNCCVTCFJHA-UHFFFAOYSA-N 0 1 456.384 3.985 1 0 JHAFMN CS(=O)(=O)N1Cc2cc(-c3ccncc3)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1 ZINC000013813443 562995969 /nfs/dbraw/zinc/99/59/69/562995969.db2.gz FRGOPLSOHOTEEH-RUZDIDTESA-N 0 1 473.602 3.865 1 0 JHAFMN O=C(CCc1ccccc1)c1cc(O)ccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1 ZINC000022930349 563018075 /nfs/dbraw/zinc/01/80/75/563018075.db2.gz PSWWQPWWEQLNIU-AREMUKBSSA-N 0 1 474.601 3.765 1 0 JHAFMN Cc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)cc1C ZINC000026825853 563035909 /nfs/dbraw/zinc/03/59/09/563035909.db2.gz CGQZKFYVAINFRN-RCZVLFRGSA-N 0 1 454.592 3.988 1 0 JHAFMN COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@H](NC(=O)C(F)(F)F)CC2 ZINC000026996867 563038785 /nfs/dbraw/zinc/03/87/85/563038785.db2.gz GNDJEEOMNARHHQ-CYBMUJFWSA-N 0 1 455.454 3.824 1 0 JHAFMN CC(=O)Nc1ccc(I)c2c1C[C@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2 ZINC000028234179 563058347 /nfs/dbraw/zinc/05/83/47/563058347.db2.gz MOUUGNUWHFATKV-XZOQPEGZSA-N 0 1 490.385 3.957 1 0 JHAFMN O=c1ccn([C@@H]2C[C@@H](F)[C@@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 ZINC000028528781 563068323 /nfs/dbraw/zinc/06/83/23/563068323.db2.gz YQCHGQGDXXQRSN-MZKUHISZSA-N 0 1 471.532 3.744 1 0 JHAFMN CC(C)C[C@H]1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC[C@H](C)O)C1=O ZINC000028817808 563079905 /nfs/dbraw/zinc/07/99/05/563079905.db2.gz OJHDBBXDBNHARM-BKMJKUGQSA-N 0 1 493.648 3.958 1 0 JHAFMN CN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2cc(Br)ccc2[nH]c1[C@@H]3O5 ZINC000028955459 563088288 /nfs/dbraw/zinc/08/82/88/563088288.db2.gz XIWWCBHODSBFOV-LMDOGRNLSA-N 0 1 453.336 3.555 1 0 JHAFMN Nc1ccccc1NC(=O)c1cc2ccc([C@H](NCCO)C(=O)NCc3ccccc3)cc2s1 ZINC000028976315 563090197 /nfs/dbraw/zinc/09/01/97/563090197.db2.gz DMXRAAPBIZGHSD-DEOSSOPVSA-N 0 1 474.586 3.675 1 0 JHAFMN Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c2O)s1 ZINC000029042788 563091913 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CC[NH+](CC)CC[S@@](=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964747 563008882 /nfs/dbraw/zinc/00/88/82/563008882.db2.gz TZIRGPQGPAYVQD-HKBQPEDESA-N 0 1 478.636 3.514 1 0 JHAFMN CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@H](c1cc(F)cc(F)c1)O2 ZINC000014966312 563009163 /nfs/dbraw/zinc/00/91/63/563009163.db2.gz KHZQOXQOUCGGGA-OAQYLSRUSA-N 0 1 469.492 3.652 1 0 in-vitro JHAFMN COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(Cc4cccc5ccccc54)CC3)[C@@H]1CO2 ZINC000026644034 563031664 /nfs/dbraw/zinc/03/16/64/563031664.db2.gz JNMSRIDVZNTYJE-WNCULLNHSA-N 0 1 473.573 3.786 1 0 JHAFMN CC[C@H](O)c1cnc(-c2[nH]c3ccc(Br)cc3c2S(=O)(=O)N2CCCC2)[nH]1 ZINC000029039014 563091044 /nfs/dbraw/zinc/09/10/44/563091044.db2.gz MLPJJJZFUUSHAR-HNNXBMFYSA-N 0 1 453.362 3.548 1 0 JHAFMN COc1ccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c(CN(C)C)c1 ZINC000029041696 563091710 /nfs/dbraw/zinc/09/17/10/563091710.db2.gz DDKRPWSDORFUBF-UHFFFAOYSA-N 0 1 490.564 3.935 1 0 JHAFMN C[C@@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)c1ccccc1 ZINC000036388103 563129348 /nfs/dbraw/zinc/12/93/48/563129348.db2.gz MTEYEBMYNHMMKP-QGZVFWFLSA-N 0 1 477.565 3.855 3 0 JHAFMN CCN1CCN(/C=C2\N=C3CN=C(c4ccccc4F)c4cc(Cl)ccc4N3C2=O)CC1 ZINC000039215749 563136454 /nfs/dbraw/zinc/13/64/54/563136454.db2.gz LCBKGTTXCMJOJY-HKWRFOASSA-N 0 1 451.933 3.554 1 0 JHAFMN COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1 ZINC000043119118 563167213 /nfs/dbraw/zinc/16/72/13/563167213.db2.gz XSDOEMRWYBUNJU-VHPSJOIFSA-N 0 1 458.562 3.940 1 0 JHAFMN CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3cc(Cl)cc(Cl)c3n2)CC1 ZINC000045336589 563190337 /nfs/dbraw/zinc/19/03/37/563190337.db2.gz DDDIQTMRULKMKD-UHFFFAOYSA-N 0 1 495.436 3.542 1 0 JHAFMN Cc1oc(-c2ccccc2C)nc1CN1CCC(C(=O)N2CCN(c3ccccn3)CC2)CC1 ZINC000006577116 562937599 /nfs/dbraw/zinc/93/75/99/562937599.db2.gz QQEZBQXYOMTHMY-UHFFFAOYSA-N 0 1 459.594 3.914 3 0 JHAFMN Cn1c(Cc2ccc(C(N)=[NH2+])cc2)nc2cc([N-]S(=O)(=O)c3cccc4cnccc43)ccc21 ZINC000013473165 562966131 /nfs/dbraw/zinc/96/61/31/562966131.db2.gz OFHIODUZWKEJMN-UHFFFAOYSA-N 0 1 470.558 3.797 1 0 JHAFMN CC(=O)Nc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc43)CC2)cc1 ZINC000013747136 562988349 /nfs/dbraw/zinc/98/83/49/562988349.db2.gz UUYZSHGWTYCQDX-UHFFFAOYSA-N 0 1 451.596 3.587 1 0 JHAFMN O=c1[nH]c2ccccc2n1C1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1 ZINC000013819793 562997301 /nfs/dbraw/zinc/99/73/01/562997301.db2.gz UBSGPBQBBCDFAL-HXUWFJFHSA-N 0 1 493.633 3.691 1 0 JHAFMN CCCC(CCC)C[NH+]1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1 ZINC000013833415 563000456 /nfs/dbraw/zinc/00/04/56/563000456.db2.gz LOUFXXQFDQQFJA-UHFFFAOYSA-N 0 1 482.629 3.717 1 0 JHAFMN CN1CCN(c2ccc(Nc3ncc(C(=O)c4ccccc4C(F)(F)F)c(N)n3)cc2)CC1 ZINC000014950215 563007139 /nfs/dbraw/zinc/00/71/39/563007139.db2.gz DUOCMHSNSNZKRJ-UHFFFAOYSA-N 0 1 456.472 3.804 1 0 JHAFMN CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12 ZINC000026180438 563023758 /nfs/dbraw/zinc/02/37/58/563023758.db2.gz PLDHPJSOABLSHM-RSXGOPAZSA-N 0 1 458.647 3.817 1 0 JHAFMN O=C(NC[C@@H]1CCCN1Cc1ccc(F)cc1)c1cc(I)cc2c1OCC2 ZINC000026381493 563026744 /nfs/dbraw/zinc/02/67/44/563026744.db2.gz YLNWTPBWQPADOJ-SFHVURJKSA-N 0 1 480.321 3.760 1 0 JHAFMN CCOC(=O)C1=C(COCc2nn[nH]n2)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000026467908 563027814 /nfs/dbraw/zinc/02/78/14/563027814.db2.gz GRXBARICDYAKCL-HNOLQLOCSA-N 0 1 482.324 3.515 1 0 JHAFMN CCN(CC)CC(=O)N(C)c1nc2cc3nc(N(C)C(=O)CN(CC)CC)sc3cc2s1 ZINC000027181440 563040791 /nfs/dbraw/zinc/04/07/91/563040791.db2.gz JADAKEDQUBIRRF-UHFFFAOYSA-N 0 1 476.672 3.515 1 0 JHAFMN CC(=O)Nc1ccc(I)c2c1C[C@H](N1CCC(c3ccccc3)CC1)[C@@H](O)C2 ZINC000028234184 563058356 /nfs/dbraw/zinc/05/83/56/563058356.db2.gz MOUUGNUWHFATKV-GOTSBHOMSA-N 0 1 490.385 3.957 1 0 JHAFMN CS(=O)(=O)c1ccc(CN2CCCN(CC[C@@](O)(c3ccccc3)c3cccc(N)c3)CC2)cc1 ZINC000028387957 563063378 /nfs/dbraw/zinc/06/33/78/563063378.db2.gz UDSZYSJMYREKTD-MUUNZHRXSA-N 0 1 493.673 3.506 1 0 JHAFMN CCN(C(=O)CC[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000029126511 563095258 /nfs/dbraw/zinc/09/52/58/563095258.db2.gz MTENQNBJDQDMOV-IUGBQFMMSA-N 0 1 452.595 3.926 1 0 JHAFMN COc1ccc2cc([C@@H](C)C(=O)OCCCCOC(=O)CCCN3CCN(C)CC3)ccc2c1 ZINC000029253104 563099640 /nfs/dbraw/zinc/09/96/40/563099640.db2.gz CRFOTIFBMBVZOO-OAQYLSRUSA-N 0 1 470.610 3.846 1 0 JHAFMN O=C(NC1CCN([C@@H]2CCc3c2ccc2c3OCO2)CC1)c1cc(=O)c2cc(F)ccc2o1 ZINC000036126700 563122525 /nfs/dbraw/zinc/12/25/25/563122525.db2.gz HBSVFKQUQSKJAY-LJQANCHMSA-N 0 1 450.466 3.543 1 0 JHAFMN NS(=O)(=O)c1ccc(CCc2nc(-c3ccccn3)c(-c3ccc4nccnc4c3)[nH]2)cc1 ZINC000040917044 563155834 /nfs/dbraw/zinc/15/58/34/563155834.db2.gz CENHLZDBMZGFOV-UHFFFAOYSA-N 0 1 456.531 3.515 1 0 JHAFMN N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)Nc1c2ccccc2nc2c1CCCC2 ZINC000040972438 563161242 /nfs/dbraw/zinc/16/12/42/563161242.db2.gz JIZMQSOCFUDZSD-NRFANRHFSA-N 0 1 455.562 3.610 1 0 JHAFMN Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@H](O)c4ccccc4Cl)cc[nH]c3=O)nc21 ZINC000043059824 563165667 /nfs/dbraw/zinc/16/56/67/563165667.db2.gz OONZFFNCVAXSFW-NRFANRHFSA-N 0 1 479.968 3.862 1 0 JHAFMN CCCN1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1 ZINC000045384774 563194305 /nfs/dbraw/zinc/19/43/05/563194305.db2.gz DIIRZJJQHDDARZ-DEOSSOPVSA-N 0 1 494.636 3.523 1 0 JHAFMN COc1ccc(-c2nc3c(ncc(Br)c3N3CCN(Cc4cncnc4)CC3)[nH]2)cc1 ZINC000049037491 563199176 /nfs/dbraw/zinc/19/91/76/563199176.db2.gz HOYPBPPHZUIAPR-UHFFFAOYSA-N 0 1 480.370 3.508 1 0 JHAFMN Cn1c2nc(NCc3cccc(NC(=O)CN)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O ZINC000058592300 563208206 /nfs/dbraw/zinc/20/82/06/563208206.db2.gz SPKNCJPWJKOEQD-UHFFFAOYSA-N 0 1 483.359 3.812 1 0 JHAFMN COc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1 ZINC000001540811 562920885 /nfs/dbraw/zinc/92/08/85/562920885.db2.gz GQNVKBUSESBTBX-UHFFFAOYSA-N 0 1 472.342 3.869 1 0 JHAFMN CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1=O ZINC000012053943 562959026 /nfs/dbraw/zinc/95/90/26/562959026.db2.gz GDAJOVQPNLRNIY-NRFANRHFSA-N 0 1 478.637 3.886 1 0 JHAFMN O=C(CCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CC[NH+](CC2CCCCC2)CC1 ZINC000013725897 562984759 /nfs/dbraw/zinc/98/47/59/562984759.db2.gz RFLVWHYYLSCBCN-UHFFFAOYSA-N 0 1 465.598 3.678 1 0 JHAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2C)OCO3)c1Cl ZINC000013815783 562996459 /nfs/dbraw/zinc/99/64/59/562996459.db2.gz JGJJUDPFPXBWNF-UHFFFAOYSA-N 0 1 455.901 3.788 1 0 JHAFMN COc1ccc(Cl)cc1N1CCN(CCCNc2cc(-c3ccccc3)nn(C)c2=O)CC1 ZINC000013863388 563003355 /nfs/dbraw/zinc/00/33/55/563003355.db2.gz ZVWUWJMYOLNCLM-UHFFFAOYSA-N 0 1 468.001 3.734 1 0 JHAFMN COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4csc5ccccc45)CC3)[C@H]1CO2 ZINC000026657477 563032570 /nfs/dbraw/zinc/03/25/70/563032570.db2.gz SNKCREOVGWDJDI-YKSBVNFPSA-N 0 1 479.602 3.848 1 0 JHAFMN CC[C@]12CCC[C@H]3[C@H](C(=O)OCCN4CCN(C)CC4)Cc4c5cc(O)ccc5n(c4[C@H]31)C(=O)C2 ZINC000027900214 563053239 /nfs/dbraw/zinc/05/32/39/563053239.db2.gz MPLZJBCWVKXICR-XNGCKHOYSA-N 0 1 479.621 3.634 1 0 JHAFMN C[N@H+](Cc1ccccc1)C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CCO1 ZINC000028767082 563078890 /nfs/dbraw/zinc/07/88/90/563078890.db2.gz UIXKNVCEORLEET-GOSISDBHSA-N 0 1 483.515 3.650 1 0 JHAFMN COc1cc(Br)cc(C(=O)NCCCCN2CCc3cc4c(cc3C2)OCO4)c1OC ZINC000028882520 563084812 /nfs/dbraw/zinc/08/48/12/563084812.db2.gz RAWDJCRZPSHTRI-UHFFFAOYSA-N 0 1 491.382 3.763 1 0 JHAFMN O=C1Nc2ccccc2S(=O)(=O)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1 ZINC000029552720 563106460 /nfs/dbraw/zinc/10/64/60/563106460.db2.gz LUBDXUGRYJBFRI-UHFFFAOYSA-N 0 1 456.543 3.798 1 0 JHAFMN CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)Nc3ccc(F)cc3)CC2)c2ccccc21 ZINC000029568808 563107534 /nfs/dbraw/zinc/10/75/34/563107534.db2.gz DYNTUEJKWRKFJT-UHFFFAOYSA-N 0 1 466.561 3.772 1 0 JHAFMN COC(=O)[C@@]12CCCCN1[C@H](c1ccc(SC3CCCCC3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000036386469 563128742 /nfs/dbraw/zinc/12/87/42/563128742.db2.gz YMWIKLLMUXSHKT-HULNYRCFSA-N 0 1 456.608 3.795 3 0 JHAFMN O=C1NC(=O)c2c1c1c3cc(O)ccc3n(CCCN3CCOCC3)c1cc2-c1ccccc1 ZINC000040847752 563149443 /nfs/dbraw/zinc/14/94/43/563149443.db2.gz BVFLFSVYYYECQF-UHFFFAOYSA-N 0 1 455.514 3.773 1 0 JHAFMN CCN(CC)C(=O)c1c2ncc(C)n2c2ncccc2c1N1CCN(Cc2ccccc2)CC1 ZINC000045320304 563188009 /nfs/dbraw/zinc/18/80/09/563188009.db2.gz DCSDEQKUDSLYPM-UHFFFAOYSA-N 0 1 456.594 3.995 1 0 JHAFMN CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC ZINC000048998326 563196666 /nfs/dbraw/zinc/19/66/66/563196666.db2.gz GWSJPOPJXLJSLF-UHFFFAOYSA-N 0 1 495.001 3.612 1 0 in-vitro JHAFMN O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000001542277 562920877 /nfs/dbraw/zinc/92/08/77/562920877.db2.gz KBFRCNWYVQHAIH-UHFFFAOYSA-N 0 1 453.505 3.859 1 0 JHAFMN CN(C)CC(C)(C)C[NH2+]CCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])cc1 ZINC000003788163 562928042 /nfs/dbraw/zinc/92/80/42/562928042.db2.gz WMAJCPUSBHMEGC-DEOSSOPVSA-N 0 1 485.625 3.555 1 0 JHAFMN C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]([NH+](C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)[O-] ZINC000013583014 562975940 /nfs/dbraw/zinc/97/59/40/562975940.db2.gz XMJRREYCQMBRAK-DPULPPKLSA-N 0 1 487.685 3.939 1 0 JHAFMN O=C(N[C@H](CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccc(F)cc1 ZINC000013890114 563004294 /nfs/dbraw/zinc/00/42/94/563004294.db2.gz UWBTXICTIMBVNI-HSZRJFAPSA-N 0 1 469.511 3.967 1 0 JHAFMN COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(Cc1ccnc3ccccc13)CC2 ZINC000019745820 563015114 /nfs/dbraw/zinc/01/51/14/563015114.db2.gz IQIGSNFTMKIWSI-GOSISDBHSA-N 0 1 472.545 3.547 1 0 JHAFMN C[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2ccc(Cl)c(N)c2)=NO1 ZINC000025975355 563020737 /nfs/dbraw/zinc/02/07/37/563020737.db2.gz YBRYARGLQPBMTO-HSZRJFAPSA-N 0 1 484.965 3.758 1 0 JHAFMN CC[NH+]1CCN(C(=O)[C@H](Cc2ccc(C(=O)NCCC(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)CC1 ZINC000026168808 563023202 /nfs/dbraw/zinc/02/32/02/563023202.db2.gz VBTQLJRYVDHQCK-RUZDIDTESA-N 0 1 493.648 3.679 1 0 JHAFMN O=C(c1ccccc1)N1CC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)C1 ZINC000026282806 563025534 /nfs/dbraw/zinc/02/55/34/563025534.db2.gz YJJGGKVLMZBFCS-UHFFFAOYSA-N 0 1 474.432 3.794 1 0 JHAFMN C[C@@H](c1ccc(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1)N1CCN(C2CCCCC2)CC1 ZINC000026379537 563026487 /nfs/dbraw/zinc/02/64/87/563026487.db2.gz SXJIFPXBFXLADR-FQEVSTJZSA-N 0 1 490.691 3.934 1 0 JHAFMN Cc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)cc1C ZINC000026825866 563035934 /nfs/dbraw/zinc/03/59/34/563035934.db2.gz CGQZKFYVAINFRN-DHLKQENFSA-N 0 1 454.592 3.988 1 0 JHAFMN CCCCN1C(=O)[C@@H]([C@@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000028817815 563079925 /nfs/dbraw/zinc/07/99/25/563079925.db2.gz WUTCDIFLPLKLBC-FTJBHMTQSA-N 0 1 493.648 3.958 1 0 JHAFMN CC(C)C[C@H]1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC[C@@H](C)O)C1=O ZINC000028817806 563079964 /nfs/dbraw/zinc/07/99/64/563079964.db2.gz OJHDBBXDBNHARM-ATIYNZHBSA-N 0 1 493.648 3.958 1 0 JHAFMN Cc1cccc(Cl)c1S(=O)(=O)NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000029125639 563094807 /nfs/dbraw/zinc/09/48/07/563094807.db2.gz STJZOQCHFDLLAW-UHFFFAOYSA-N 0 1 457.423 3.954 1 0 JHAFMN Cc1ccc(-c2nn(CCCCN3CCN(c4ncccn4)CC3)c(=O)c3ccccc32)cc1 ZINC000034801016 563115424 /nfs/dbraw/zinc/11/54/24/563115424.db2.gz SBHSZEUPFNWKLV-UHFFFAOYSA-N 0 1 454.578 3.764 1 0 JHAFMN CC(C)CC(C)(CC(C)C)OC(=O)CCNC(=O)C1=NO[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1 ZINC000035985616 563121775 /nfs/dbraw/zinc/12/17/75/563121775.db2.gz KFRLQRLTAIRZDG-CQSZACIVSA-N 0 1 492.457 3.887 1 0 JHAFMN Cn1c(=O)cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(OC(F)F)ccc21 ZINC000036351517 563126862 /nfs/dbraw/zinc/12/68/62/563126862.db2.gz LZVOCVBJCLTFOL-UHFFFAOYSA-N 0 1 457.477 3.945 1 0 JHAFMN CCCCN(CCCNC(=S)NCCCc1cnc[nH]1)c1ccc(Br)cn1 ZINC000036382092 563127848 /nfs/dbraw/zinc/12/78/48/563127848.db2.gz HQWAEGQRZDJNPK-UHFFFAOYSA-N 0 1 453.454 3.661 3 0 JHAFMN Cc1cccc(-c2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2-c2ccc3nccnc3c2)n1 ZINC000040916755 563155677 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