smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccccc1N1CCN(CCCCCC(=O)N[C@H]2CCCc3ccccc32)CC1 ZINC000013586544 562995366 /nfs/dbraw/zinc/99/53/66/562995366.db2.gz GKCVNAHJIZRKPK-VWLOTQADSA-N 0 3 430.596 4.434 1 30 IIEFHN COc1ccccc1-c1ccc(-c2ccc(Oc3ccccc3)cc2)n1CC(=O)[N-]C(N)=[NH2+] ZINC000029039676 563071880 /nfs/dbraw/zinc/07/18/80/563071880.db2.gz ZDNVQEQIIODDSY-UHFFFAOYSA-N 0 3 440.503 4.423 1 30 IIEFHN Cc1cc(C)c(Nc2nc(N)nc(NC3CCN(Cc4ccc(C#N)cc4)CC3)n2)c(C)c1 ZINC000084711236 563177435 /nfs/dbraw/zinc/17/74/35/563177435.db2.gz QVHRAZSLQZWWFZ-UHFFFAOYSA-N 0 3 442.571 4.071 1 30 IIEFHN C/C(=N\OCCN)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000095574545 563185424 /nfs/dbraw/zinc/18/54/24/563185424.db2.gz MAIRRISEQUGPIE-DHRITJCHSA-N 0 3 433.896 4.004 1 30 in-vitro IIEFHN C=C(C(=O)OCCCCCCN1CCN(C)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 ZINC000073294830 563171997 /nfs/dbraw/zinc/17/19/97/563171997.db2.gz WPJBAGILMUDPDX-PMOQBDJRSA-N 0 3 430.633 4.235 1 30 IIEFHN COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN(C)CCN(C)C ZINC000045169017 563122671 /nfs/dbraw/zinc/12/26/71/563122671.db2.gz YZIADYLVLHKNEP-UHFFFAOYSA-N 0 3 442.563 4.480 1 30 IIEFHN CCCCCCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000169366527 581094490 /nfs/dbraw/zinc/09/44/90/581094490.db2.gz MAYZCMPFYBSQGF-ZFFYZDHPSA-N 0 3 427.670 4.221 1 30 IIEFHN CCCCCCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000036159318 581094674 /nfs/dbraw/zinc/09/46/74/581094674.db2.gz MAYZCMPFYBSQGF-VPBXCIAMSA-N 0 3 427.670 4.221 1 30 IIEFHN N#Cc1ccc(N2CCN(CCCCCC(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1 ZINC000013586557 562995403 /nfs/dbraw/zinc/99/54/03/562995403.db2.gz SUIRQMAMPLLXCL-AREMUKBSSA-N 0 3 430.596 4.434 1 30 IIEFHN CCN(CC)CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 ZINC000013682399 563000945 /nfs/dbraw/zinc/00/09/45/563000945.db2.gz FQGVUAQWOXXERW-UHFFFAOYSA-N 0 3 425.895 4.450 1 30 IIEFHN C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022450934 563025580 /nfs/dbraw/zinc/02/55/80/563025580.db2.gz GWFIDOKEVUDHAB-YZIHRLCOSA-N 0 3 435.612 4.457 1 30 IIEFHN CN(C)CCNc1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1 ZINC000026294435 563031001 /nfs/dbraw/zinc/03/10/01/563031001.db2.gz WNIQSRHIPAYLOJ-UHFFFAOYSA-N 0 3 442.354 4.358 1 30 IIEFHN CN1CCN(Cc2ccc(Cc3cc4cnc(C#N)nc4n3C3CCCCC3)cc2)CC1 ZINC000028958179 563070507 /nfs/dbraw/zinc/07/05/07/563070507.db2.gz OQXYQZMSUBLQAU-UHFFFAOYSA-N 0 3 428.584 4.146 1 30 IIEFHN CCc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2ccc(C[NH3+])cc2)cc1 ZINC000073239955 563171178 /nfs/dbraw/zinc/17/11/78/563171178.db2.gz WHSLYGCYTWRIIJ-DEOSSOPVSA-N 0 3 442.515 4.499 1 30 IIEFHN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C([O-])C(=O)N2c2ccc(C[NH3+])cc2)cc1 ZINC000073239955 563171180 /nfs/dbraw/zinc/17/11/80/563171180.db2.gz WHSLYGCYTWRIIJ-DEOSSOPVSA-N 0 3 442.515 4.499 1 30 IIEFHN C=CC(=O)[C@@H](CCN(C)C)c1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000040835667 563107206 /nfs/dbraw/zinc/10/72/06/563107206.db2.gz CNGROPLMDXUVBB-INIZCTEOSA-N 0 3 440.345 4.321 1 30 IIEFHN CCCCCCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169366525 581094537 /nfs/dbraw/zinc/09/45/37/581094537.db2.gz MAYZCMPFYBSQGF-ZGFBMJKBSA-N 0 3 427.670 4.221 1 30 IIEFHN Cn1cncc1[C@@](C)(N)c1ccc(C#N)c(Oc2cccc([C@@H]3CCCCN(C)C3=O)c2)c1 ZINC000013523557 562991504 /nfs/dbraw/zinc/99/15/04/562991504.db2.gz DXJRWWRZZPRGJB-NVQXNPDNSA-N 0 3 443.551 4.032 1 30 IIEFHN COC(=O)[C@@](C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000013802191 563007981 /nfs/dbraw/zinc/00/79/81/563007981.db2.gz ZPCLXACRKOAOMM-HSZRJFAPSA-N 0 3 426.944 4.038 1 30 IIEFHN CCC[C@]12Cc3cc(OCC(=O)NCCN(C)C)c(Cl)c(Cl)c3C1=CC(=O)CC2 ZINC000027899922 563048338 /nfs/dbraw/zinc/04/83/38/563048338.db2.gz TZALPACAEZBKFH-QFIPXVFZSA-N 0 3 439.383 4.139 1 30 IIEFHN COc1cc(/C(C)=N\N)ccc1OCCCN1CCC(c2noc3cc(F)ccc32)CC1 ZINC000036238017 563092196 /nfs/dbraw/zinc/09/21/96/563092196.db2.gz SVGACMULNZOBGU-YUMHPJSZSA-N 0 3 440.519 4.307 1 30 IIEFHN COc1ccc2c(c1OCc1ccc(F)cc1)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084687530 563175764 /nfs/dbraw/zinc/17/57/64/563175764.db2.gz YKMCDRJVHXKYMH-BVFVYWQFSA-N 0 3 437.511 4.031 1 30 IIEFHN COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CCCc1ccc(O)c(/C=N/[O-])n1)CC2 ZINC000095575047 563185514 /nfs/dbraw/zinc/18/55/14/563185514.db2.gz SBGQSOCRQDSAMF-RBABYGSYSA-N 0 3 447.535 4.193 1 30 IIEFHN COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CCCc1ccc(O)c(/C=N/[O-])n1)CC2 ZINC000095575047 563185515 /nfs/dbraw/zinc/18/55/15/563185515.db2.gz SBGQSOCRQDSAMF-RBABYGSYSA-N 0 3 447.535 4.193 1 30 IIEFHN COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CCCc1ccc([O-])c(/C=N/O)n1)CC2 ZINC000095575047 563185516 /nfs/dbraw/zinc/18/55/16/563185516.db2.gz SBGQSOCRQDSAMF-RBABYGSYSA-N 0 3 447.535 4.193 1 30 IIEFHN COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CCCc1ccc([O-])c(/C=N/O)n1)CC2 ZINC000095575047 563185517 /nfs/dbraw/zinc/18/55/17/563185517.db2.gz SBGQSOCRQDSAMF-RBABYGSYSA-N 0 3 447.535 4.193 1 30 IIEFHN O=C(Nc1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 ZINC000095874511 563194792 /nfs/dbraw/zinc/19/47/92/563194792.db2.gz DOLYNPQUDYQKRG-KKUQBAQOSA-N 0 3 447.554 4.044 1 30 IIEFHN CCOC(=O)[C@@](C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000013802182 563007989 /nfs/dbraw/zinc/00/79/89/563007989.db2.gz FLCHLKRLUODAAE-XMMPIXPASA-N 0 3 440.971 4.428 1 30 IIEFHN CSc1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(C#N)cc2)CC1 ZINC000040953516 563114271 /nfs/dbraw/zinc/11/42/71/563114271.db2.gz YNLUQPIXLUASOD-UHFFFAOYSA-N 0 3 436.625 4.279 1 30 in-vitro IIEFHN CN(C)c1ccc(C#Cc2nc3cc(F)ccc3nc2OCCCN2CCCCC2)cc1 ZINC000064548321 563155457 /nfs/dbraw/zinc/15/54/57/563155457.db2.gz JDAUTRPDZLXABY-UHFFFAOYSA-N 0 3 432.543 4.490 1 30 IIEFHN O=C(NC1CCCCC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 ZINC000073219785 563170403 /nfs/dbraw/zinc/17/04/03/563170403.db2.gz OINRDKHSDNWICI-NDEPHWFRSA-N 0 3 444.575 4.350 1 30 IIEFHN CCN(CC)CCSc1nc2[nH]cc(C#N)c2c(-c2cc(OC)c(C#N)cc2Cl)n1 ZINC000095575571 563185716 /nfs/dbraw/zinc/18/57/16/563185716.db2.gz HKUOVWSDWHZGOB-UHFFFAOYSA-N 0 3 440.960 4.464 1 30 IIEFHN N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5oc(C(N)=O)cc54)CC3)c2c1 ZINC000013582549 562994808 /nfs/dbraw/zinc/99/48/08/562994808.db2.gz WVUXEQNDACAHHK-UHFFFAOYSA-N 0 3 441.535 4.030 1 30 IIEFHN COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN1CCC(O)CC1 ZINC000045196349 563124579 /nfs/dbraw/zinc/12/45/79/563124579.db2.gz LEPBTSNYGDIECI-UHFFFAOYSA-N 0 3 441.531 4.443 1 30 IIEFHN CC(=O)NC1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1 ZINC000045365387 563132971 /nfs/dbraw/zinc/13/29/71/563132971.db2.gz CGZJWCJQOOVDSV-HWKANZROSA-N 0 3 442.567 4.490 1 30 IIEFHN CCCCCCCCCCCCCCCCCCN[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000036159325 581094548 /nfs/dbraw/zinc/09/45/48/581094548.db2.gz MAYZCMPFYBSQGF-LIONHTAISA-N 0 3 427.670 4.221 1 30 IIEFHN CCCCCCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O ZINC000261135901 581094581 /nfs/dbraw/zinc/09/45/81/581094581.db2.gz MAYZCMPFYBSQGF-ROHNOIKCSA-N 0 3 427.670 4.221 1 30 IIEFHN COC(=O)[C@](C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000013802185 563007999 /nfs/dbraw/zinc/00/79/99/563007999.db2.gz ZPCLXACRKOAOMM-QHCPKHFHSA-N 0 3 426.944 4.038 1 30 IIEFHN CC(C)(SCc1cccc(Oc2ccccc2)c1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N ZINC000028565537 563058057 /nfs/dbraw/zinc/05/80/57/563058057.db2.gz XTKVHTRFIIBOHL-BBTUJRGHSA-N 0 3 427.545 4.281 1 30 IIEFHN C=CC(=O)[C@H](CCN(C)C)c1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000040835669 563107214 /nfs/dbraw/zinc/10/72/14/563107214.db2.gz CNGROPLMDXUVBB-MRXNPFEDSA-N 0 3 440.345 4.321 1 30 IIEFHN CN(c1cc(NC(=O)c2cccs2)ccn1)C1CCN(Cc2cccc(C#N)c2)CC1 ZINC000045193980 563124209 /nfs/dbraw/zinc/12/42/09/563124209.db2.gz QJYHOTDTFMRDLI-UHFFFAOYSA-N 0 3 431.565 4.368 1 30 IIEFHN N#Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1 ZINC000045506612 563134911 /nfs/dbraw/zinc/13/49/11/563134911.db2.gz FVBQJCJEQPAJFJ-UHFFFAOYSA-N 0 3 449.986 4.156 1 30 IIEFHN CO[C@H](C[C@H](CC[N@H+](C)CCCc1ccc(F)c(C)c1)C(=O)N[O-])c1ccc(F)cc1 ZINC000064528058 563154756 /nfs/dbraw/zinc/15/47/56/563154756.db2.gz VNXRIINFDPLDNI-NZQKXSOJSA-N 0 3 434.527 4.427 1 30 in-vitro IIEFHN CO[C@H](C[C@H](CC[N@@H+](C)CCCc1ccc(F)c(C)c1)C(=O)N[O-])c1ccc(F)cc1 ZINC000064528058 563154757 /nfs/dbraw/zinc/15/47/57/563154757.db2.gz VNXRIINFDPLDNI-NZQKXSOJSA-N 0 3 434.527 4.427 1 30 in-vitro IIEFHN N#Cc1cccc(N2CCN(CCCCCC(=O)N[C@@H]3CCCc4ccccc43)CC2)c1 ZINC000013586555 562995432 /nfs/dbraw/zinc/99/54/32/562995432.db2.gz AQGOMYFVHABIMM-AREMUKBSSA-N 0 3 430.596 4.434 1 30 IIEFHN COc1ccc2nc3c([O-])n(/N=C/c4ccc(OC)c(C[NH+]5CCCC5)c4)c(C)nc-3c2c1 ZINC000013638915 562998379 /nfs/dbraw/zinc/99/83/79/562998379.db2.gz ZXHJBZNJUGTASZ-VULFUBBASA-N 0 3 445.523 4.045 1 30 IIEFHN COc1ccc2nc3c(O)n(/N=C/c4ccc(OC)c(CN5CCCC5)c4)c(C)nc-3c2c1 ZINC000013638915 562998381 /nfs/dbraw/zinc/99/83/81/562998381.db2.gz ZXHJBZNJUGTASZ-VULFUBBASA-N 0 3 445.523 4.045 1 30 IIEFHN COc1cccc(-c2ccc(-c3ccc(Oc4ccccc4)cc3)n2CC(=O)[N-]C(N)=[NH2+])c1 ZINC000029039750 563071889 /nfs/dbraw/zinc/07/18/89/563071889.db2.gz LWXGOXALZZNYFT-UHFFFAOYSA-N 0 3 440.503 4.423 1 30 IIEFHN N#Cc1ccc(N2CCN(CCCCCC(=O)N[C@H]3CCCc4ccccc43)CC2)cc1 ZINC000013586558 562995398 /nfs/dbraw/zinc/99/53/98/562995398.db2.gz SUIRQMAMPLLXCL-SANMLTNESA-N 0 3 430.596 4.434 1 30 IIEFHN N#Cc1cccc(CN2CCC(COc3ccc(I)cc3)CC2)c1 ZINC000013605806 562997317 /nfs/dbraw/zinc/99/73/17/562997317.db2.gz KDVKKNQDUOOCON-UHFFFAOYSA-N 0 3 432.305 4.454 1 30 IIEFHN CN(C)CCOc1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1 ZINC000026379175 563031333 /nfs/dbraw/zinc/03/13/33/563031333.db2.gz JJXJXVIYKKMIKG-UHFFFAOYSA-N 0 3 443.338 4.325 1 30 IIEFHN COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CCCc1ccc(O)c(/C=N/[O-])n1)CC2 ZINC000095575046 563185501 /nfs/dbraw/zinc/18/55/01/563185501.db2.gz SBGQSOCRQDSAMF-XOTBCMANSA-N 0 3 447.535 4.193 1 30 IIEFHN COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CCCc1ccc(O)c(/C=N/[O-])n1)CC2 ZINC000095575046 563185502 /nfs/dbraw/zinc/18/55/02/563185502.db2.gz SBGQSOCRQDSAMF-XOTBCMANSA-N 0 3 447.535 4.193 1 30 IIEFHN COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CCCc1ccc([O-])c(/C=N/O)n1)CC2 ZINC000095575046 563185503 /nfs/dbraw/zinc/18/55/03/563185503.db2.gz SBGQSOCRQDSAMF-XOTBCMANSA-N 0 3 447.535 4.193 1 30 IIEFHN COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CCCc1ccc([O-])c(/C=N/O)n1)CC2 ZINC000095575046 563185504 /nfs/dbraw/zinc/18/55/04/563185504.db2.gz SBGQSOCRQDSAMF-XOTBCMANSA-N 0 3 447.535 4.193 1 30 IIEFHN N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5cc(C(N)=O)oc5c4)CC3)c2c1 ZINC000013582547 562994760 /nfs/dbraw/zinc/99/47/60/562994760.db2.gz SRDHJWOHYPFNTJ-UHFFFAOYSA-N 0 3 441.535 4.030 1 30 IIEFHN O=S(=O)(NCCN=C(Nc1ccccc1)Nc1ccccc1)c1cccc2cnccc21 ZINC000027521005 563042753 /nfs/dbraw/zinc/04/27/53/563042753.db2.gz RBKZOIZXDPUTAD-UHFFFAOYSA-N 0 3 445.548 4.093 1 30 IIEFHN N#Cc1cccc(-c2ccc(-c3ccc(Oc4ccccc4)cc3)n2CC(=O)[N-]C(N)=[NH2+])c1 ZINC000029039794 563071922 /nfs/dbraw/zinc/07/19/22/563071922.db2.gz RYJUPQSLGSFOHE-UHFFFAOYSA-N 0 3 435.487 4.286 1 30 IIEFHN N#Cc1ccc(-n2ccc(CN3CCC(NC(=O)COc4cccc(Cl)c4)CC3)c2)cc1 ZINC000040897852 563110654 /nfs/dbraw/zinc/11/06/54/563110654.db2.gz ZOJCSYXNGZKDMH-UHFFFAOYSA-N 0 3 448.954 4.162 1 30 IIEFHN CCCCCCC(=O)Oc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000073256865 563171430 /nfs/dbraw/zinc/17/14/30/563171430.db2.gz HIDLSPPSGBLVJB-UYXZNNOOSA-N 0 3 441.568 4.188 1 30 IIEFHN Cc1cccc(C(=O)Nc2ccnc(N(C)CCCN(C)Cc3cccc(C#N)c3)c2)c1 ZINC000045167521 563122383 /nfs/dbraw/zinc/12/23/83/563122383.db2.gz QRKJQZCIOREQIN-UHFFFAOYSA-N 0 3 427.552 4.472 1 30 IIEFHN CN(c1cc(NC(=O)c2ccc(F)cc2)ccn1)C1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000045228761 563125757 /nfs/dbraw/zinc/12/57/57/563125757.db2.gz RCRNIQAIVFIJFY-UHFFFAOYSA-N 0 3 443.526 4.445 1 30 IIEFHN N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5cc(C(N)=O)oc54)CC3)c2c1 ZINC000012356448 562981529 /nfs/dbraw/zinc/98/15/29/562981529.db2.gz UHUMNQDHQUUJKC-UHFFFAOYSA-N 0 3 441.535 4.030 1 30 IIEFHN COc1cc2c(cc1OC/C=C/CN1CCCC1)ncnc2Nc1ccc(C#N)cc1F ZINC000013472786 562988131 /nfs/dbraw/zinc/98/81/31/562988131.db2.gz DIZVEEIWWJAIEW-SNAWJCMRSA-N 0 3 433.487 4.424 1 30 IIEFHN COCC[NH+]1CCC(c2nc(-c3ccc4c(c3)CCC4=N[O-])c(-c3ccncc3)[nH]2)CC1 ZINC000040916417 563111445 /nfs/dbraw/zinc/11/14/45/563111445.db2.gz FHLPPWQXRSKHLJ-QUPMIFSKSA-N 0 3 431.540 4.089 1 30 IIEFHN CN(c1cc(NC(=O)c2ccc(F)cc2)ccn1)C1CCN(Cc2cccc(C#N)c2)CC1 ZINC000045202032 563124947 /nfs/dbraw/zinc/12/49/47/563124947.db2.gz XMBGBNHNYURAIG-UHFFFAOYSA-N 0 3 443.526 4.445 1 30 IIEFHN CC1(C)Cc2c(C#N)c(NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)sc2C(C)(C)N1 ZINC000052912447 563140936 /nfs/dbraw/zinc/14/09/36/563140936.db2.gz ILULMWLBQRSXST-UHFFFAOYSA-N 0 3 434.924 4.149 1 30 IIEFHN CCC[C@@]12Cc3cc(OCC(=O)NCCN(C)C)c(Cl)c(Cl)c3C1=CC(=O)CC2 ZINC000027899928 563048360 /nfs/dbraw/zinc/04/83/60/563048360.db2.gz TZALPACAEZBKFH-JOCHJYFZSA-N 0 3 439.383 4.139 1 30 IIEFHN N=C(N)NC(O)=Cn1c(-c2ccccc2)ccc1-c1ccc(OCCc2ccccc2)cc1 ZINC000029040217 563071968 /nfs/dbraw/zinc/07/19/68/563071968.db2.gz MZYNUFFEUICFHZ-UHFFFAOYSA-N 0 3 438.531 4.244 1 30 IIEFHN COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN1CCC(O)CC1 ZINC000045227499 563125597 /nfs/dbraw/zinc/12/55/97/563125597.db2.gz SQMMODSVEBFZMA-UHFFFAOYSA-N 0 3 441.531 4.443 1 30 IIEFHN C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938799 563026549 /nfs/dbraw/zinc/02/65/49/563026549.db2.gz GWFIDOKEVUDHAB-SWYRRKHMSA-N 0 3 435.612 4.457 1 30 IIEFHN COc1ccc2c(c1OCc1cccc(F)c1)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084687221 563175653 /nfs/dbraw/zinc/17/56/53/563175653.db2.gz AETSQAWORGYMHV-BVFVYWQFSA-N 0 3 437.511 4.031 1 30 IIEFHN CCCCCCCCCCCCCCCCCCN[C@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169366526 581094563 /nfs/dbraw/zinc/09/45/63/581094563.db2.gz MAYZCMPFYBSQGF-ZYQDXHPFSA-N 0 3 427.670 4.221 1 30 IIEFHN COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1CN1CCC(O)CC1 ZINC000045195421 563124423 /nfs/dbraw/zinc/12/44/23/563124423.db2.gz ZKYPNCZPRRXSGB-UHFFFAOYSA-N 0 3 441.531 4.443 1 30 IIEFHN CCN(CC)CCSc1nc(N)c(C#N)c(-c2ccc(Br)cc2)c1C#N ZINC000035087257 563089331 /nfs/dbraw/zinc/08/93/31/563089331.db2.gz CHJOKERJEXTLNJ-UHFFFAOYSA-N 0 3 430.375 4.271 1 30 IIEFHN COc1ccc2c(c1OCc1ccccc1F)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084687528 563175791 /nfs/dbraw/zinc/17/57/91/563175791.db2.gz LKUHTGWXXHLPOR-ZTEVPRNISA-N 0 3 437.511 4.031 1 30 IIEFHN N#Cc1ccc2[nH]cc(CCCN(C3CCC3)[C@H]3COc4c(F)ccc(C(N)=O)c4C3)c2c1 ZINC000040937447 563112957 /nfs/dbraw/zinc/11/29/57/563112957.db2.gz XPYIYGNESFLQAX-LJQANCHMSA-N 0 3 446.526 4.068 1 30 in-vitro IIEFHN COc1ccc(-c2ccc(-c3ccc(Oc4ccccc4)cc3)n2CC(=O)[N-]C(N)=[NH2+])cc1 ZINC000029040004 563072014 /nfs/dbraw/zinc/07/20/14/563072014.db2.gz RSPOXCNTFDTLQG-UHFFFAOYSA-N 0 3 440.503 4.423 1 30 IIEFHN N#Cc1cccc(N2CCN(CCCCCC(=O)N[C@H]3CCCc4ccccc43)CC2)c1 ZINC000013586556 562995474 /nfs/dbraw/zinc/99/54/74/562995474.db2.gz AQGOMYFVHABIMM-SANMLTNESA-N 0 3 430.596 4.434 1 30 IIEFHN COc1ccc2c(c1)nc1c([O-])n(/N=C/c3ccc(OC)c(C[NH+]4CCCCC4)c3)cnc2-1 ZINC000013639076 562998466 /nfs/dbraw/zinc/99/84/66/562998466.db2.gz ZYWJLOCMITZVLU-MZJWZYIUSA-N 0 3 445.523 4.127 1 30 IIEFHN C=CCN(CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O)CCOc1ccccc1 ZINC000026469451 563032061 /nfs/dbraw/zinc/03/20/61/563032061.db2.gz XJKAQONIJUXQTN-UHFFFAOYSA-N 0 3 436.552 4.016 1 30 IIEFHN N#Cc1ccc2[nH]cc(CCCN(C3CCC3)[C@@H]3COc4c(F)ccc(C(N)=O)c4C3)c2c1 ZINC000040937449 563112953 /nfs/dbraw/zinc/11/29/53/563112953.db2.gz XPYIYGNESFLQAX-IBGZPJMESA-N 0 3 446.526 4.068 1 30 in-vitro IIEFHN CCc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2ccc(C[NH3+])cc2)cc1 ZINC000073239952 563171102 /nfs/dbraw/zinc/17/11/02/563171102.db2.gz WHSLYGCYTWRIIJ-XMMPIXPASA-N 0 3 442.515 4.499 1 30 IIEFHN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C([O-])C(=O)N2c2ccc(C[NH3+])cc2)cc1 ZINC000073239952 563171104 /nfs/dbraw/zinc/17/11/04/563171104.db2.gz WHSLYGCYTWRIIJ-XMMPIXPASA-N 0 3 442.515 4.499 1 30 IIEFHN N#Cc1ccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)cc1 ZINC000013743421 563003590 /nfs/dbraw/zinc/00/35/90/563003590.db2.gz KPIUNSUKMFMRJQ-UHFFFAOYSA-N 0 3 432.499 4.208 1 30 IIEFHN C=CCc1cc(C(=O)Nc2cc3ccc(OC4CC[NH+](C)CC4)c(C)c3oc2=O)ccc1[O-] ZINC000095584047 563188530 /nfs/dbraw/zinc/18/85/30/563188530.db2.gz NDDVUQGPCWGKDG-UHFFFAOYSA-N 0 3 448.519 4.261 1 30 IIEFHN N#Cc1ccccc1N1CCN(CCCCCC(=O)N[C@@H]2CCCc3ccccc32)CC1 ZINC000013586543 562995358 /nfs/dbraw/zinc/99/53/58/562995358.db2.gz GKCVNAHJIZRKPK-RUZDIDTESA-N 0 3 430.596 4.434 1 30 IIEFHN COc1ccc2c(c1OCc1ccccc1C)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084687852 563175916 /nfs/dbraw/zinc/17/59/16/563175916.db2.gz KFXNOFGHTXRFSL-PBDKAQRYSA-N 0 3 433.548 4.200 1 30 IIEFHN N#Cc1ccc(COc2ccc(-c3ccc(-c4ccccc4)n3CC(=O)[N-]C(N)=[NH2+])cc2)cc1 ZINC000029040215 563071953 /nfs/dbraw/zinc/07/19/53/563071953.db2.gz ADLPXDDRQKBSPD-UHFFFAOYSA-N 0 3 449.514 4.073 1 30 IIEFHN CCCCCCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000036159309 563091352 /nfs/dbraw/zinc/09/13/52/563091352.db2.gz MAYZCMPFYBSQGF-RCTAOEEJSA-N 0 3 427.670 4.221 1 30 IIEFHN COc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1CN(C)CCN(C)C ZINC000045302345 563129447 /nfs/dbraw/zinc/12/94/47/563129447.db2.gz DMKCURWCLFFKJQ-UHFFFAOYSA-N 0 3 442.563 4.480 1 30 IIEFHN CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)cc3)c2)cc1 ZINC000045337682 563131684 /nfs/dbraw/zinc/13/16/84/563131684.db2.gz BXCQIDVVQQYTNJ-UHFFFAOYSA-N 0 3 427.508 4.194 1 30 IIEFHN CCCCCCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000058503217 563143691 /nfs/dbraw/zinc/14/36/91/563143691.db2.gz MAYZCMPFYBSQGF-WSOYEBOPSA-N 0 3 427.670 4.221 1 30 IIEFHN CCC(=NNC(=N)N)c1cc(Br)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000028888887 563068295 /nfs/dbraw/zinc/06/82/95/563068295.db2.gz HITZYJJQRMZUFE-HZHRSRAPSA-N 0 3 439.741 4.287 1 30 IIEFHN N#Cc1cccc(-c2ccc(-c3ccc(OCc4ccccc4)cc3)n2CC(=O)[N-]C(N)=[NH2+])c1 ZINC000029039798 563071924 /nfs/dbraw/zinc/07/19/24/563071924.db2.gz ATTWHFXGXQKJOZ-UHFFFAOYSA-N 0 3 449.514 4.073 1 30 IIEFHN N#Cc1ccc2c(c1)CN(CCC1CCC(NC(=O)c3cc4c[nH]ccc-4n3)CC1)CC2 ZINC000045229294 563125842 /nfs/dbraw/zinc/12/58/42/563125842.db2.gz XCRGSKYMIHQZQI-UHFFFAOYSA-N 0 3 427.552 4.172 1 30 IIEFHN CCCCCCCCCCCCCCCCCCN[C@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000169366528 581094624 /nfs/dbraw/zinc/09/46/24/581094624.db2.gz MAYZCMPFYBSQGF-CXSMSNRLSA-N 0 3 427.670 4.221 1 30 IIEFHN c1ccc2nc(N3CCN(CCCCCNC4=Nc5ccccc5OC4)CC3)ccc2c1 ZINC000026399991 563031862 /nfs/dbraw/zinc/03/18/62/563031862.db2.gz AJJDVTHYWZXRCC-UHFFFAOYSA-N 0 3 429.568 4.430 1 30 IIEFHN CCN(CC)CCSc1nc(N)c(C#N)c(-c2cccc(Br)c2)c1C#N ZINC000035087234 563089370 /nfs/dbraw/zinc/08/93/70/563089370.db2.gz BACVYUGZPXWVNF-UHFFFAOYSA-N 0 3 430.375 4.271 1 30 IIEFHN CCCCCCCCCCCCCCCCCCN[C@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000036159313 581094633 /nfs/dbraw/zinc/09/46/33/581094633.db2.gz MAYZCMPFYBSQGF-JBXUNAHCSA-N 0 3 427.670 4.221 1 30 IIEFHN CCOC(=O)[C@](C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000013802179 563007975 /nfs/dbraw/zinc/00/79/75/563007975.db2.gz FLCHLKRLUODAAE-DEOSSOPVSA-N 0 3 440.971 4.428 1 30 IIEFHN COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN(C)CCN(C)C ZINC000045189058 563123267 /nfs/dbraw/zinc/12/32/67/563123267.db2.gz BTBAREVQDNGCBR-UHFFFAOYSA-N 0 3 442.563 4.480 1 30 IIEFHN