smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccccc1NC(=O)[C@H](C)N[C@H]1CCC(=O)NC12CCC2 ZINC000328680263 1022465296 /nfs/dbraw/zinc/46/52/96/1022465296.db2.gz BWZZVEVUHMCWHQ-BBRMVZONSA-N 0 3 329.444 3.857 10 30 EHEEHN Cc1cn2c(n1)[C@H](C[NH+]=C([O-])N[C@@H](C)Cc1ccc(C)s1)CCC2 ZINC000328649492 1022453605 /nfs/dbraw/zinc/45/36/05/1022453605.db2.gz IQZVZMARWBJNGX-WFASDCNBSA-N 0 3 346.500 3.574 10 30 EHEEHN Cc1ccc(NC(=O)[C@H](C)N[C@H]2CCC(=O)NC23CCC3)c(F)c1 ZINC000328723450 1022464597 /nfs/dbraw/zinc/46/45/97/1022464597.db2.gz YCBDGROVLVFOFQ-WFASDCNBSA-N 0 3 333.407 3.742 10 30 EHEEHN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])NC1(C)CCCCC1)C2 ZINC000329339340 1030470541 /nfs/dbraw/zinc/47/05/41/1030470541.db2.gz QYRUHWSGOLRWRP-AWEZNQCLSA-N 0 3 332.492 3.722 10 30 EHEEHN C=C(C)CN1CCC(NC(=O)c2ccc(-c3ccc(F)cc3)o2)CC1 ZINC000106038464 1033530475 /nfs/dbraw/zinc/53/04/75/1033530475.db2.gz XDBMRVNAIJWAPA-UHFFFAOYSA-N 0 3 342.414 3.856 10 30 EHEEHN C=CCOc1ccc(CN2CC[C@H](C)[C@H](n3ccnc3)C2)cc1OC ZINC000245751621 1029243939 /nfs/dbraw/zinc/24/39/39/1029243939.db2.gz HEGXZIHNVUMBBH-FUHWJXTLSA-N 0 3 341.455 3.540 10 30 EHEEHN C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC)c1ccnc2ccc(OC)cc21 ZINC000038342874 213207354 /nfs/dbraw/zinc/20/73/54/213207354.db2.gz QSOFUNXFUMLXCR-LATRNWQMSA-N 0 3 338.451 3.827 10 30 EHEEHN CCc1ccccc1NC(=O)[C@H](C)N[C@@H]1CCC(=O)NC12CCC2 ZINC000328680266 1022466379 /nfs/dbraw/zinc/46/63/79/1022466379.db2.gz BWZZVEVUHMCWHQ-XJKSGUPXSA-N 0 3 329.444 3.857 10 30 EHEEHN C[C@H](N[C@@H]1CCO[C@@H]1C1CC1)C(=O)Nc1cc(Cl)ccc1F ZINC000330220983 1024361905 /nfs/dbraw/zinc/36/19/05/1024361905.db2.gz LFIWOGDTMJBBES-JBCWJZNQSA-N 0 3 326.799 3.613 10 30 EHEEHN Cc1csc(C(C#N)C(=O)c2ccc(-n3cccc3)c(F)c2)n1 ZINC000103795919 1036963157 /nfs/dbraw/zinc/96/31/57/1036963157.db2.gz VOCSXMBEAACCFD-ZDUSSCGKSA-N 0 3 325.368 3.871 10 30 EHEEHN Cc1ccc(CCC(=O)NC[C@@H]2CCN(C)[C@H]2c2cccnc2)o1 ZINC000328640560 564137137 /nfs/dbraw/zinc/13/71/37/564137137.db2.gz XLSDSDDNJCQBPW-LPHOPBHVSA-N 0 3 327.428 3.565 10 30 EHEEHN O=C(C[C@@H]1CCCCNC1=O)NC[C@@H](c1cccs1)N1CCCC1 ZINC000328766799 1022484759 /nfs/dbraw/zinc/48/47/59/1022484759.db2.gz HHHMKJXDSBMPJJ-GJZGRUSLSA-N 0 3 349.500 3.988 10 30 EHEEHN C=CCOc1ccc(CN2CC[C@@H](C)[C@H](n3ccnc3)C2)cc1OC ZINC000245751630 1030226853 /nfs/dbraw/zinc/22/68/53/1030226853.db2.gz HEGXZIHNVUMBBH-SJLPKXTDSA-N 0 3 341.455 3.540 10 30 EHEEHN C=CCC[C@H](NC(=O)N1CCCN(C2CC2)CC1)c1ccccc1 ZINC000178453686 1031667337 /nfs/dbraw/zinc/66/73/37/1031667337.db2.gz KQXYQHQYOOOSSM-IBGZPJMESA-N 0 3 327.472 3.574 10 30 EHEEHN C=CCC[C@H](CN(C)Cc1cccnc1)Oc1cnc2ccccc2n1 ZINC000072457509 216242030 /nfs/dbraw/zinc/24/20/30/216242030.db2.gz GAKSQVZCMYIBHD-GOSISDBHSA-N 0 3 348.450 3.870 10 30 EHEEHN C[C@H](NC(=O)CN[C@@H]1CCO[C@H]1C1CC1)c1ccc2c(c1)CCCC2 ZINC000330203983 1024352069 /nfs/dbraw/zinc/35/20/69/1024352069.db2.gz BFYYLLGTOGISMP-ZKYUUJBMSA-N 0 3 342.483 3.740 10 30 EHEEHN N#Cc1ccc([C@@H](NC[C@H]2CCO[C@@H]2c2ccccc2)C(N)=O)cc1 ZINC000328633918 258027130 /nfs/dbraw/zinc/02/71/30/258027130.db2.gz SWAQAZPHSRLVBW-GUDVDZBRSA-N 0 3 335.407 3.502 10 30 EHEEHN CN1CC[C@@H](CNC(=O)c2cccc3[nH]ccc32)[C@@H]1c1cccnc1 ZINC000328622588 564136975 /nfs/dbraw/zinc/13/69/75/564136975.db2.gz IMUOWWVPBDQRRF-KXBFYZLASA-N 0 3 334.423 3.561 10 30 EHEEHN N#Cc1ccccc1Cn1cccc1CN1CCC[C@H](c2cc[nH]n2)C1 ZINC000189749051 1016705574 /nfs/dbraw/zinc/70/55/74/1016705574.db2.gz NITWLGWDOCJOQW-IBGZPJMESA-N 0 3 345.450 3.511 10 30 EHEEHN C[C@H](N[C@H]1CCC(=O)NC12CCC2)C(=O)Nc1c(F)cccc1F ZINC000328702624 1022472438 /nfs/dbraw/zinc/47/24/38/1022472438.db2.gz NWWIZALGBCCZNI-GWCFXTLKSA-N 0 3 337.370 3.573 10 30 EHEEHN COc1ccc(C)cc1NC(=O)[C@@H](C)N[C@H]1CCC(=O)NC12CCC2 ZINC000328682849 1022466634 /nfs/dbraw/zinc/46/66/34/1022466634.db2.gz DEMRAAWRDXAAFU-CJNGLKHVSA-N 0 3 345.443 3.611 10 30 EHEEHN CC(C)(C)c1cn2c(n1)CC[C@@H]([NH+]=C([O-])NCC1CCCCC1)C2 ZINC000329285373 1025723050 /nfs/dbraw/zinc/72/30/50/1025723050.db2.gz OVZBLYHMYALXRT-OAHLLOKOSA-N 0 3 332.492 3.579 10 30 EHEEHN C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1cnc2ccccc2n1 ZINC000072457510 564063857 /nfs/dbraw/zinc/06/38/57/564063857.db2.gz GAKSQVZCMYIBHD-SFHVURJKSA-N 0 3 348.450 3.870 10 30 EHEEHN CN1CC[C@@H](CNC(=O)c2cccc3cc[nH]c32)[C@@H]1c1cccnc1 ZINC000328619544 564136955 /nfs/dbraw/zinc/13/69/55/564136955.db2.gz GAFIJAUNTPAUNF-LPHOPBHVSA-N 0 3 334.423 3.561 10 30 EHEEHN CCN1CCC[C@H](NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)C1 ZINC000328927989 1022623571 /nfs/dbraw/zinc/62/35/71/1022623571.db2.gz XMCSEIZJXLLZJO-AAEUAGOBSA-N 0 3 333.457 3.558 10 30 EHEEHN Cc1csc(C(C#N)C(=O)c2ccc(-n3cccc3)c(F)c2)n1 ZINC000103795925 1036962160 /nfs/dbraw/zinc/96/21/60/1036962160.db2.gz VOCSXMBEAACCFD-CYBMUJFWSA-N 0 3 325.368 3.871 10 30 EHEEHN CN1CC[C@@H](CNC(=O)c2cc3ccccc3[nH]2)[C@@H]1c1cccnc1 ZINC000328633058 564137093 /nfs/dbraw/zinc/13/70/93/564137093.db2.gz SIOKANKQOUGERB-LPHOPBHVSA-N 0 3 334.423 3.561 10 30 EHEEHN Cc1ccc(NC(=O)[C@@H](C)N[C@@H]2CCC(=O)NC23CCC3)c(F)c1 ZINC000328723448 1022463610 /nfs/dbraw/zinc/46/36/10/1022463610.db2.gz YCBDGROVLVFOFQ-IUODEOHRSA-N 0 3 333.407 3.742 10 30 EHEEHN O=C(C[C@@H]1CCCCNC1=O)NC[C@H](c1cccs1)N1CCCC1 ZINC000328766800 1022484869 /nfs/dbraw/zinc/48/48/69/1022484869.db2.gz HHHMKJXDSBMPJJ-LSDHHAIUSA-N 0 3 349.500 3.988 10 30 EHEEHN C=CCNCc1cc(Br)c(OCCC)c(OCC)c1 ZINC000020932420 518952124 /nfs/dbraw/zinc/95/21/24/518952124.db2.gz AQSJKYKCHRZHOH-UHFFFAOYSA-N 0 3 328.250 3.912 10 30 EHEEHN COc1ccc(C)cc1NC(=O)[C@H](C)N[C@H]1CCC(=O)NC12CCC2 ZINC000328682848 1022465782 /nfs/dbraw/zinc/46/57/82/1022465782.db2.gz DEMRAAWRDXAAFU-BBRMVZONSA-N 0 3 345.443 3.611 10 30 EHEEHN C=CCc1cc(CN2CCC[C@@H](c3nccs3)C2)cc(OC)c1O ZINC000092788643 1030522454 /nfs/dbraw/zinc/52/24/54/1030522454.db2.gz QWZHGOKITMHBCE-MRXNPFEDSA-N 0 3 344.480 3.965 10 30 EHEEHN C#Cc1ccc(CN2CCC[C@H](N(CC)Cc3ccncc3)C2)cc1 ZINC000020918224 518359524 /nfs/dbraw/zinc/35/95/24/518359524.db2.gz BWLKYJPYDDNJTH-QFIPXVFZSA-N 0 3 333.479 3.549 10 30 EHEEHN CCc1ccccc1NC(=O)C(=O)C(C#N)c1ccccc1Cl ZINC000001622650 563397405 /nfs/dbraw/zinc/39/74/05/563397405.db2.gz PWTHVOHHPCLRNH-CQSZACIVSA-N 0 3 326.783 3.717 10 30 EHEEHN Cc1ccc(NC(=O)[C@H](C)N[C@@H]2CCC(=O)NC23CCC3)c(F)c1 ZINC000328723449 1022464085 /nfs/dbraw/zinc/46/40/85/1022464085.db2.gz YCBDGROVLVFOFQ-SWLSCSKDSA-N 0 3 333.407 3.742 10 30 EHEEHN Cc1ccc([C@H](C)NC(=O)CN[C@@H]2CCC(=O)N[C@@H]2C2CC2)cc1C ZINC000328929283 1022547464 /nfs/dbraw/zinc/54/74/64/1022547464.db2.gz YLFXFFJELJMTHX-JNAXZKDPSA-N 0 3 343.471 3.808 10 30 EHEEHN O=C(C[C@@H]1CCCCNC1=O)N[C@@H](CN1CCCC1)c1ccccc1 ZINC000329244967 1025692945 /nfs/dbraw/zinc/69/29/45/1025692945.db2.gz QGUOCHJOWROBMA-ROUUACIJSA-N 0 3 343.471 3.927 10 30 EHEEHN C[C@@H]1CCC[C@H](NC([O-])=[NH+][C@@H]2CCc3nc(C(C)(C)C)cn3C2)C1 ZINC000329269841 1025707925 /nfs/dbraw/zinc/70/79/25/1025707925.db2.gz INFAHTKGMLVCLK-QLFBSQMISA-N 0 3 332.492 3.578 10 30 EHEEHN N#Cc1ccccc1Cn1cccc1CN1CCC(c2cc[nH]n2)CC1 ZINC000187119011 1014854026 /nfs/dbraw/zinc/85/40/26/1014854026.db2.gz KKUHNASBDFFKEB-UHFFFAOYSA-N 0 3 345.450 3.511 10 30 EHEEHN N#Cc1ccc(CN2CCC(Nc3ccc4c(c3)COC4)CC2)cc1 ZINC000183295087 1027415806 /nfs/dbraw/zinc/41/58/06/1027415806.db2.gz OJDFTDYNSYIGKA-UHFFFAOYSA-N 0 3 333.435 3.665 10 30 EHEEHN C[C@H](Nc1ccc(OC2CCN(C)CC2)nc1)c1cccc(C#N)c1 ZINC000179739726 1034587817 /nfs/dbraw/zinc/58/78/17/1034587817.db2.gz DKPHDKRBGCYYQQ-HNNXBMFYSA-N 0 3 336.439 3.599 10 30 EHEEHN C[C@H](N[C@@H]1CCO[C@@H]1C1CC1)C(=O)Nc1nc2ccc(F)cc2s1 ZINC000330252828 1024372329 /nfs/dbraw/zinc/37/23/29/1024372329.db2.gz INXLHAMHJDKGGP-JBCWJZNQSA-N 0 3 349.431 3.569 10 30 EHEEHN Cc1cccc2c1OCC[C@@H]2NCc1ccc(N(C)CCC#N)cc1 ZINC000188950565 1036018280 /nfs/dbraw/zinc/01/82/80/1036018280.db2.gz VHYLHXPAYCXZNS-FQEVSTJZSA-N 0 3 335.451 3.958 10 30 EHEEHN C[C@H](NC[C@@H](O)c1ccc(C#N)cc1)c1cccc(Br)c1 ZINC000038012373 525381757 /nfs/dbraw/zinc/38/17/57/525381757.db2.gz VWWZOEOFTHJHGJ-YVEFUNNKSA-N 0 3 345.240 3.705 10 30 EHEEHN Cc1ccc(NC(=O)[C@@H](C)N[C@H]2CCC(=O)NC23CCC3)c(F)c1 ZINC000328723447 1022464625 /nfs/dbraw/zinc/46/46/25/1022464625.db2.gz YCBDGROVLVFOFQ-DOMZBBRYSA-N 0 3 333.407 3.742 10 30 EHEEHN C[C@H](N[C@@H]1CCO[C@H]1C1CC1)C(=O)Nc1nc2ccc(F)cc2s1 ZINC000330252829 1024372923 /nfs/dbraw/zinc/37/29/23/1024372923.db2.gz INXLHAMHJDKGGP-RJIBLYRGSA-N 0 3 349.431 3.569 10 30 EHEEHN CCc1nccn1[C@@H]1CCCN(C([O-])=[NH+][C@@H]2CCCC[C@H]2CC)C1 ZINC000329661174 1031652161 /nfs/dbraw/zinc/65/21/61/1031652161.db2.gz IPAJOYVNIYDCTO-BRWVUGGUSA-N 0 3 332.492 3.965 10 30 EHEEHN C[C@H](N[C@H]1CCO[C@H]1C1CC1)C(=O)Nc1cc(Cl)ccc1F ZINC000330220982 1024360127 /nfs/dbraw/zinc/36/01/27/1024360127.db2.gz LFIWOGDTMJBBES-FGEZKYSXSA-N 0 3 326.799 3.613 10 30 EHEEHN C[C@@H](Nc1ccc(OC2CCN(C)CC2)nc1)c1cccc(C#N)c1 ZINC000179739742 1034589386 /nfs/dbraw/zinc/58/93/86/1034589386.db2.gz DKPHDKRBGCYYQQ-OAHLLOKOSA-N 0 3 336.439 3.599 10 30 EHEEHN CN1CC[C@@H](CNC(=O)c2coc3ccccc23)[C@@H]1c1cccnc1 ZINC000328640928 564137111 /nfs/dbraw/zinc/13/71/11/564137111.db2.gz XPYXIZCUCGAKII-KXBFYZLASA-N 0 3 335.407 3.825 10 30 EHEEHN C=CCc1cc(CNCc2ccc3c[nH]nc3c2)cc(OC)c1OC ZINC000105477932 1135948480 /nfs/dbraw/zinc/94/84/80/1135948480.db2.gz VIBAWBLTLPPKJC-UHFFFAOYSA-N 0 3 337.423 3.598 10 30 EHEEHN COc1ccc(C)cc1NC(=O)[C@H](C)N[C@@H]1CCC(=O)NC12CCC2 ZINC000328682851 1022466295 /nfs/dbraw/zinc/46/62/95/1022466295.db2.gz DEMRAAWRDXAAFU-XJKSGUPXSA-N 0 3 345.443 3.611 10 30 EHEEHN Cc1cc(C)cc(NC(=O)[C@@H](C)N[C@H]2CCC(=O)NC23CCC3)c1 ZINC000328712441 1022474933 /nfs/dbraw/zinc/47/49/33/1022474933.db2.gz RSDBVLVYYITHKX-ZBFHGGJFSA-N 0 3 329.444 3.911 10 30 EHEEHN C[C@H](NC(=O)C[C@H]1Sc2ccccc2NC1=O)C1=CCN(C)CC1 ZINC000329325052 1025754147 /nfs/dbraw/zinc/75/41/47/1025754147.db2.gz VXLOWJLNFLBOEU-BLLLJJGKSA-N 0 3 345.468 3.746 10 30 EHEEHN C[C@H](Nc1ccc(OC2CCN(C)CC2)nc1)c1ccc(C#N)s1 ZINC000179741291 1034587543 /nfs/dbraw/zinc/58/75/43/1034587543.db2.gz XCNBBYNRFNYAPX-ZDUSSCGKSA-N 0 3 342.468 3.661 10 30 EHEEHN C=C(C)CN1CCC(NC(=O)N2CC=C(c3ccccc3)CC2)CC1 ZINC000106276100 1037318774 /nfs/dbraw/zinc/31/87/74/1037318774.db2.gz QTUNGOVOHWJPAR-UHFFFAOYSA-N 0 3 339.483 3.526 10 30 EHEEHN C=CCC[C@H](CN(C)Cc1cccnc1)Oc1ccc(Cl)cn1 ZINC000072440634 564063863 /nfs/dbraw/zinc/06/38/63/564063863.db2.gz RLJDQVVJEAGUMG-QGZVFWFLSA-N 0 3 331.847 3.976 10 30 EHEEHN C[C@H](N[C@H]1CCO[C@@H]1C1CC1)C(=O)Nc1nc2ccc(F)cc2s1 ZINC000330252826 1024373767 /nfs/dbraw/zinc/37/37/67/1024373767.db2.gz INXLHAMHJDKGGP-DYQSUWPFSA-N 0 3 349.431 3.569 10 30 EHEEHN C[C@@H](NC[C@H](O)c1ccc(C#N)cc1)c1cccc(Br)c1 ZINC000038012372 525495802 /nfs/dbraw/zinc/49/58/02/525495802.db2.gz VWWZOEOFTHJHGJ-PXAZEXFGSA-N 0 3 345.240 3.705 10 30 EHEEHN Cc1cccc(C(=O)NC[C@@H]2CCN(C)[C@H]2c2cccnc2)c1F ZINC000328634528 564137077 /nfs/dbraw/zinc/13/70/77/564137077.db2.gz UCMUZISDXWWHOI-YJBOKZPZSA-N 0 3 327.403 3.527 10 30 EHEEHN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])NCC1CCCCC1)C2 ZINC000329285372 1025722553 /nfs/dbraw/zinc/72/25/53/1025722553.db2.gz OVZBLYHMYALXRT-HNNXBMFYSA-N 0 3 332.492 3.579 10 30 EHEEHN COc1cc(OC)cc([C@H]2CCN(Cc3ccc(C#N)s3)C2)c1 ZINC000180148695 1035845535 /nfs/dbraw/zinc/84/55/35/1035845535.db2.gz PWICMMZUTCICLE-ZDUSSCGKSA-N 0 3 328.437 3.626 10 30 EHEEHN N#CC1(CN2CCC[C@@H](c3n[nH]c(C4CCCCC4)n3)C2)CCC1 ZINC000333716437 1138324408 /nfs/dbraw/zinc/32/44/08/1138324408.db2.gz QPHVBTBHAOCQBG-MRXNPFEDSA-N 0 3 327.476 3.726 10 30 EHEEHN C=C(C)CN(CC)c1ncc(Br)cc1CNC(C)C ZINC000051437145 214093242 /nfs/dbraw/zinc/09/32/42/214093242.db2.gz OWMRZGFFGZQSCS-UHFFFAOYSA-N 0 3 326.282 3.745 10 30 EHEEHN C=CCC[C@@H](CN(C)C)Oc1nc2c(c(C(F)(F)F)n1)CCCC2 ZINC000072481501 216262023 /nfs/dbraw/zinc/26/20/23/216262023.db2.gz MWRXKYOOZJWWKQ-LBPRGKRZSA-N 0 3 343.393 3.649 10 30 EHEEHN CN1CC[C@@H](CNC(=O)c2ccc3cc[nH]c3c2)[C@@H]1c1cccnc1 ZINC000328632145 564137084 /nfs/dbraw/zinc/13/70/84/564137084.db2.gz RQLCWKWMFVRKFH-HKUYNNGSSA-N 0 3 334.423 3.561 10 30 EHEEHN CN1C[C@H](NC(=O)[C@@H]2CC(=O)Nc3ccccc32)[C@@H](c2ccccc2)C1 ZINC000328966861 1022555872 /nfs/dbraw/zinc/55/58/72/1022555872.db2.gz NDGDFVYCFXBMPO-LMMKCTJWSA-N 0 3 349.434 3.816 10 30 EHEEHN C[C@H](N[C@H]1CCO[C@@H]1C1CC1)C(=O)Nc1cc(Cl)ccc1F ZINC000330220981 1024361786 /nfs/dbraw/zinc/36/17/86/1024361786.db2.gz LFIWOGDTMJBBES-DYQSUWPFSA-N 0 3 326.799 3.613 10 30 EHEEHN N#Cc1ccccc1Cn1cccc1CN1CCC[C@@H](c2cc[nH]n2)C1 ZINC000189749076 1016706313 /nfs/dbraw/zinc/70/63/13/1016706313.db2.gz NITWLGWDOCJOQW-LJQANCHMSA-N 0 3 345.450 3.511 10 30 EHEEHN Cc1cc(C)cc(NC(=O)[C@@H](C)N[C@@H]2CCC(=O)NC23CCC3)c1 ZINC000328712435 1022474011 /nfs/dbraw/zinc/47/40/11/1022474011.db2.gz RSDBVLVYYITHKX-GDBMZVCRSA-N 0 3 329.444 3.911 10 30 EHEEHN C=CCC[C@H](CN(C)C)Oc1nc2c(c(C(F)(F)F)n1)CCCC2 ZINC000072481500 216262018 /nfs/dbraw/zinc/26/20/18/216262018.db2.gz MWRXKYOOZJWWKQ-GFCCVEGCSA-N 0 3 343.393 3.649 10 30 EHEEHN Cc1cscc1NC(=O)N(C)C[C@@H]1CCN(C)[C@H]1c1cccnc1 ZINC000328625911 564137017 /nfs/dbraw/zinc/13/70/17/564137017.db2.gz LCRSKKVNJXSFGG-RDJZCZTQSA-N 0 3 344.484 3.622 10 30 EHEEHN Cc1cn2c(n1)[C@H](C[NH+]=C([O-])N[C@H](C)Cc1ccc(C)s1)CCC2 ZINC000328649481 1022453160 /nfs/dbraw/zinc/45/31/60/1022453160.db2.gz IQZVZMARWBJNGX-DOMZBBRYSA-N 0 3 346.500 3.574 10 30 EHEEHN C[C@H](NC(=O)CN[C@@H]1CCO[C@@H]1C1CC1)c1ccc2c(c1)CCCC2 ZINC000330203982 1024352720 /nfs/dbraw/zinc/35/27/20/1024352720.db2.gz BFYYLLGTOGISMP-UQIDSAAFSA-N 0 3 342.483 3.740 10 30 EHEEHN COCc1ccc(C(=O)C(C#N)C(=O)Nc2cccc3ccccc32)o1 ZINC000105263264 1042816094 /nfs/dbraw/zinc/81/60/94/1042816094.db2.gz OLFMJOYDDRQZMZ-MRXNPFEDSA-N 0 3 348.358 3.540 10 30 EHEEHN C[C@H](N[C@@H]1CCC(=O)NC12CCC2)C(=O)Nc1c(F)cccc1F ZINC000328702625 1022471877 /nfs/dbraw/zinc/47/18/77/1022471877.db2.gz NWWIZALGBCCZNI-GXFFZTMASA-N 0 3 337.370 3.573 10 30 EHEEHN CSc1nc2c(c(-c3ccccc3Cl)c1C#N)CN(C)CC2 ZINC000040570040 213352064 /nfs/dbraw/zinc/35/20/64/213352064.db2.gz FRQDBMFCOLPUNC-UHFFFAOYSA-N 0 3 329.856 3.983 10 30 EHEEHN CCc1ccsc1C(=O)NC[C@@H]1CCN(C)[C@H]1c1cccnc1 ZINC000328635167 564137125 /nfs/dbraw/zinc/13/71/25/564137125.db2.gz UPQJXDQELXBNFY-HOTGVXAUSA-N 0 3 329.469 3.703 10 30 EHEEHN Cc1cc(C)cc(NC(=O)[C@H](C)N[C@@H]2CCC(=O)NC23CCC3)c1 ZINC000328712439 1022474634 /nfs/dbraw/zinc/47/46/34/1022474634.db2.gz RSDBVLVYYITHKX-GOEBONIOSA-N 0 3 329.444 3.911 10 30 EHEEHN CC(=NNC(=N)N)c1ccc(OCc2cccc3ccccc32)cc1 ZINC000020157690 212107850 /nfs/dbraw/zinc/10/78/50/212107850.db2.gz HADBHZMZGCLMTF-OEAKJJBVSA-N 0 3 332.407 3.626 10 30 EHEEHN CN1CC[C@@H](CNC(=O)c2cc3ccccc3o2)[C@@H]1c1cccnc1 ZINC000328642836 523957064 /nfs/dbraw/zinc/95/70/64/523957064.db2.gz YNRQFRBIAAYZTL-LPHOPBHVSA-N 0 3 335.407 3.825 10 30 EHEEHN CCC(C)N=Nc1nc2ccc(N3CCN(CC)CC3)cc2s1 ZINC000078575847 563970584 /nfs/dbraw/zinc/97/05/84/563970584.db2.gz QLAJXVRIERXFFK-CPNJWEJPSA-N 0 3 331.489 3.636 10 30 EHEEHN CCSc1nc2c(c(-c3cccc(OC)c3)c1C#N)CN(C)CC2 ZINC000040569963 213352789 /nfs/dbraw/zinc/35/27/89/213352789.db2.gz BUSUOHDWCZTINI-UHFFFAOYSA-N 0 3 339.464 3.729 10 30 EHEEHN C[C@H](NC[C@H](O)c1ccc(C#N)cc1)c1cccc(Br)c1 ZINC000038012371 525409658 /nfs/dbraw/zinc/40/96/58/525409658.db2.gz VWWZOEOFTHJHGJ-SJCJKPOMSA-N 0 3 345.240 3.705 10 30 EHEEHN CCc1ccccc1NC(=O)C(=O)C(C#N)c1ccccc1Cl ZINC000005667792 563544428 /nfs/dbraw/zinc/54/44/28/563544428.db2.gz PWTHVOHHPCLRNH-AWEZNQCLSA-N 0 3 326.783 3.717 10 30 EHEEHN C[C@H](N[C@H]1CCO[C@H]1C1CC1)C(=O)Nc1nc2ccc(F)cc2s1 ZINC000330252827 1024372409 /nfs/dbraw/zinc/37/24/09/1024372409.db2.gz INXLHAMHJDKGGP-FGEZKYSXSA-N 0 3 349.431 3.569 10 30 EHEEHN CCc1nccn1[C@@H]1CCCN(C(=O)N[C@@H](C)c2csc(C)n2)C1 ZINC000329661493 1031650860 /nfs/dbraw/zinc/65/08/60/1031650860.db2.gz IRLGREKYWIKKGT-GXTWGEPZSA-N 0 3 347.488 3.523 10 30 EHEEHN COCc1ccc(C(=O)C(C#N)C(=O)Nc2cccc3ccccc32)o1 ZINC000105263270 1042815960 /nfs/dbraw/zinc/81/59/60/1042815960.db2.gz OLFMJOYDDRQZMZ-INIZCTEOSA-N 0 3 348.358 3.540 10 30 EHEEHN COc1ccc(C)cc1NC(=O)[C@@H](C)N[C@@H]1CCC(=O)NC12CCC2 ZINC000328682850 1022465493 /nfs/dbraw/zinc/46/54/93/1022465493.db2.gz DEMRAAWRDXAAFU-CZUORRHYSA-N 0 3 345.443 3.611 10 30 EHEEHN CN(C(=S)Nc1ccc(SC(F)F)cc1)C1CCN(C)CC1 ZINC000008685331 523769662 /nfs/dbraw/zinc/76/96/62/523769662.db2.gz FYOQYIXESROLGZ-UHFFFAOYSA-N 0 3 345.484 3.945 10 30 EHEEHN C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1ccc(Cl)cn1 ZINC000072440636 564063845 /nfs/dbraw/zinc/06/38/45/564063845.db2.gz RLJDQVVJEAGUMG-KRWDZBQOSA-N 0 3 331.847 3.976 10 30 EHEEHN CC(C)c1noc([C@@]23CCC[C@@H]2CN(Cc2ccc(C#N)s2)C3)n1 ZINC000276104204 564136478 /nfs/dbraw/zinc/13/64/78/564136478.db2.gz JKIMJLUPYPPKGN-FZKQIMNGSA-N 0 3 342.468 3.680 10 30 EHEEHN CCCc1noc2nc(CC)cc(C(=O)N[C@@H]3CCCN(CC)C3)c12 ZINC000328662613 1022458779 /nfs/dbraw/zinc/45/87/79/1022458779.db2.gz XKOJFBGSOYDLLC-CQSZACIVSA-N 0 3 344.459 3.527 10 30 EHEEHN C[C@@H](C(=O)NC[C@@H]1CCN(C)[C@H]1c1cccnc1)c1cccs1 ZINC000328628361 564137032 /nfs/dbraw/zinc/13/70/32/564137032.db2.gz NRDBHWLKTGMXHV-KMFMINBZSA-N 0 3 329.469 3.896 10 30 EHEEHN Cc1ccc([C@H](C)NC(=O)CN[C@@H]2CCC(=O)N[C@H]2C2CC2)cc1C ZINC000328929284 1022547941 /nfs/dbraw/zinc/54/79/41/1022547941.db2.gz YLFXFFJELJMTHX-NQYLQCIDSA-N 0 3 343.471 3.808 10 30 EHEEHN Cc1csc(C2CCN(CCOc3cccc(C#N)c3)CC2)n1 ZINC000156781705 1020370371 /nfs/dbraw/zinc/37/03/71/1020370371.db2.gz BTLDJPITKVAOIX-UHFFFAOYSA-N 0 3 327.453 3.582 10 30 EHEEHN C[C@H](C(=O)NC[C@@H]1CCN(C)[C@H]1c1cccnc1)c1cccs1 ZINC000328628362 564137058 /nfs/dbraw/zinc/13/70/58/564137058.db2.gz NRDBHWLKTGMXHV-QRTARXTBSA-N 0 3 329.469 3.896 10 30 EHEEHN CCc1nccn1[C@@H]1CCCN(C(=O)N[C@H](C)c2csc(C)n2)C1 ZINC000329661494 1031651544 /nfs/dbraw/zinc/65/15/44/1031651544.db2.gz IRLGREKYWIKKGT-TZMCWYRMSA-N 0 3 347.488 3.523 10 30 EHEEHN C[C@H]1CC[C@H](NC([O-])=[NH+][C@H]2CCc3nc(C(C)(C)C)cn3C2)CC1 ZINC000329256677 1030136289 /nfs/dbraw/zinc/13/62/89/1030136289.db2.gz DSLQAUXCSHTXDL-KKUMJFAQSA-N 0 3 332.492 3.578 10 30 EHEEHN C=CCC[C@@H](NC(=O)N1CCCN(C2CC2)CC1)c1ccccc1 ZINC000178453699 1031667560 /nfs/dbraw/zinc/66/75/60/1031667560.db2.gz KQXYQHQYOOOSSM-LJQANCHMSA-N 0 3 327.472 3.574 10 30 EHEEHN C=CCC[C@H](CN1CCCN(C)CC1)Oc1nc2ccccc2s1 ZINC000072478898 564063874 /nfs/dbraw/zinc/06/38/74/564063874.db2.gz RJGAUFHSQDJGKA-MRXNPFEDSA-N 0 3 345.512 3.647 10 30 EHEEHN N#Cc1ccccc1Cn1cccc1CN1CCC([C@@H]2CCCO2)CC1 ZINC000188265936 1034241684 /nfs/dbraw/zinc/24/16/84/1034241684.db2.gz KRBKIDHFKWHSML-QFIPXVFZSA-N 0 3 349.478 3.799 10 30 EHEEHN Cc1ccc(F)c(C(=O)NC[C@@H]2CCN(C)[C@H]2c2cccnc2)c1 ZINC000328641492 564137108 /nfs/dbraw/zinc/13/71/08/564137108.db2.gz XZDROCJRCLCHOR-YJBOKZPZSA-N 0 3 327.403 3.527 10 30 EHEEHN C=C(C)CN1CCC(NC(=O)N2CC=C(c3cccs3)CC2)CC1 ZINC000117965893 1025066303 /nfs/dbraw/zinc/06/63/03/1025066303.db2.gz NVKUEFFIODCFHU-UHFFFAOYSA-N 0 3 345.512 3.587 10 30 EHEEHN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])NCC1(C)CCCC1)C2 ZINC000329286019 1025721941 /nfs/dbraw/zinc/72/19/41/1025721941.db2.gz PDJZABQDJDNCAB-AWEZNQCLSA-N 0 3 332.492 3.579 10 30 EHEEHN CCSc1nc2c(c(-c3ccc(OC)cc3)c1C#N)CN(C)CC2 ZINC000040569937 213352470 /nfs/dbraw/zinc/35/24/70/213352470.db2.gz HERJHFBZJRNAQO-UHFFFAOYSA-N 0 3 339.464 3.729 10 30 EHEEHN CC(C)(C)c1cn2c(n1)CC[C@@H]([NH+]=C([O-])NC1CCCCCC1)C2 ZINC000329246260 1025692917 /nfs/dbraw/zinc/69/29/17/1025692917.db2.gz VQDYIIQASSIHGD-OAHLLOKOSA-N 0 3 332.492 3.722 10 30 EHEEHN Cc1csc(C2CCN(CCOc3ccccc3C#N)CC2)n1 ZINC000156799828 1020388278 /nfs/dbraw/zinc/38/82/78/1020388278.db2.gz ATGKIWOTCPQLPA-UHFFFAOYSA-N 0 3 327.453 3.582 10 30 EHEEHN CCc1ccccc1NC(=O)[C@@H](C)N[C@H]1CCC(=O)NC12CCC2 ZINC000328680264 1022465739 /nfs/dbraw/zinc/46/57/39/1022465739.db2.gz BWZZVEVUHMCWHQ-CJNGLKHVSA-N 0 3 329.444 3.857 10 30 EHEEHN Cc1cc(C)cc(NC(=O)[C@H](C)N[C@H]2CCC(=O)NC23CCC3)c1 ZINC000328712440 1022474263 /nfs/dbraw/zinc/47/42/63/1022474263.db2.gz RSDBVLVYYITHKX-HOCLYGCPSA-N 0 3 329.444 3.911 10 30 EHEEHN C[C@@H]1CCC[C@H](NC([O-])=[NH+][C@H]2CCc3nc(C(C)(C)C)cn3C2)C1 ZINC000329269840 1025706859 /nfs/dbraw/zinc/70/68/59/1025706859.db2.gz INFAHTKGMLVCLK-ILXRZTDVSA-N 0 3 332.492 3.578 10 30 EHEEHN CCN1CCC[C@H](NC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)C1 ZINC000328927990 1022624470 /nfs/dbraw/zinc/62/44/70/1022624470.db2.gz XMCSEIZJXLLZJO-YPMHNXCESA-N 0 3 333.457 3.558 10 30 EHEEHN CCSc1nc2c(c(-c3ccccc3OC)c1C#N)CN(C)CC2 ZINC000040569989 213352140 /nfs/dbraw/zinc/35/21/40/213352140.db2.gz KOGBEULRJSLEMS-UHFFFAOYSA-N 0 3 339.464 3.729 10 30 EHEEHN C[C@H](NC(=O)C[C@@H]1Sc2ccccc2NC1=O)C1=CCN(C)CC1 ZINC000329325053 1025754527 /nfs/dbraw/zinc/75/45/27/1025754527.db2.gz VXLOWJLNFLBOEU-LRDDRELGSA-N 0 3 345.468 3.746 10 30 EHEEHN N#Cc1ccccc1Cn1cccc1CN1CCC([C@H]2CCCO2)CC1 ZINC000188265960 1034241206 /nfs/dbraw/zinc/24/12/06/1034241206.db2.gz KRBKIDHFKWHSML-JOCHJYFZSA-N 0 3 349.478 3.799 10 30 EHEEHN C=C(C)CN1CCC(NC(=O)c2cc3cc(Cl)ccc3o2)CC1 ZINC000106038518 1128479240 /nfs/dbraw/zinc/47/92/40/1128479240.db2.gz AOYZOQCONRYMNZ-UHFFFAOYSA-N 0 3 332.831 3.857 10 30 EHEEHN C[C@@H](Nc1ccc(OC2CCN(C)CC2)nc1)c1ccc(C#N)cc1 ZINC000179740525 1034588743 /nfs/dbraw/zinc/58/87/43/1034588743.db2.gz FIUMZUOAWIAMMG-OAHLLOKOSA-N 0 3 336.439 3.599 10 30 EHEEHN CCc1ccccc1NC(=O)[C@@H](C)N[C@@H]1CCC(=O)NC12CCC2 ZINC000328680265 1022466083 /nfs/dbraw/zinc/46/60/83/1022466083.db2.gz BWZZVEVUHMCWHQ-CZUORRHYSA-N 0 3 329.444 3.857 10 30 EHEEHN C[C@H](Nc1ccc(OC2CCN(C)CC2)nc1)c1ccc(C#N)cc1 ZINC000179740509 1034589193 /nfs/dbraw/zinc/58/91/93/1034589193.db2.gz FIUMZUOAWIAMMG-HNNXBMFYSA-N 0 3 336.439 3.599 10 30 EHEEHN COc1cc(OC)cc([C@@H]2CCN(Cc3ccc(C#N)s3)C2)c1 ZINC000180148670 1035846289 /nfs/dbraw/zinc/84/62/89/1035846289.db2.gz PWICMMZUTCICLE-CYBMUJFWSA-N 0 3 328.437 3.626 10 30 EHEEHN C[C@@H](NC[C@@H](O)c1ccc(C#N)cc1)c1cccc(Br)c1 ZINC000038012374 213188279 /nfs/dbraw/zinc/18/82/79/213188279.db2.gz VWWZOEOFTHJHGJ-SJKOYZFVSA-N 0 3 345.240 3.705 10 30 EHEEHN C=CCC[C@H](CN1CCCOCC1)Oc1nc2ccccc2s1 ZINC000072448149 564063819 /nfs/dbraw/zinc/06/38/19/564063819.db2.gz NTMYLYSSYCHWBA-OAHLLOKOSA-N 0 3 332.469 3.732 10 30 EHEEHN C=CCc1cc(CN2CCC[C@H](c3nccs3)C2)cc(OC)c1O ZINC000092788642 1030520538 /nfs/dbraw/zinc/52/05/38/1030520538.db2.gz QWZHGOKITMHBCE-INIZCTEOSA-N 0 3 344.480 3.965 10 30 EHEEHN CC(C)(C#N)CCCN1CCN(c2ccnc(-c3ccccc3)n2)CC1 ZINC000174856387 1031283270 /nfs/dbraw/zinc/28/32/70/1031283270.db2.gz DQFTUNFZRLNWQH-UHFFFAOYSA-N 0 3 349.482 3.596 10 30 EHEEHN CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](N)CO ZINC000077312315 564134218 /nfs/dbraw/zinc/13/42/18/564134218.db2.gz UQAUXYMLKGFKBX-AQNXPRMDSA-N 0 3 345.568 3.899 10 30 in-vitro EHEEHN O=C(C[C@@H]1CCCCNC1=O)N[C@H](CN1CCCC1)c1ccccc1 ZINC000329244968 1025692877 /nfs/dbraw/zinc/69/28/77/1025692877.db2.gz QGUOCHJOWROBMA-ZWKOTPCHSA-N 0 3 343.471 3.927 10 30 EHEEHN C[C@@H](Nc1ccc(OC2CCN(C)CC2)nc1)c1ccc(C#N)s1 ZINC000179741299 1034588157 /nfs/dbraw/zinc/58/81/57/1034588157.db2.gz XCNBBYNRFNYAPX-CYBMUJFWSA-N 0 3 342.468 3.661 10 30 EHEEHN C#Cc1ccc(CN2CCC[C@@H](N(CC)Cc3ccncc3)C2)cc1 ZINC000020918218 518358718 /nfs/dbraw/zinc/35/87/18/518358718.db2.gz BWLKYJPYDDNJTH-JOCHJYFZSA-N 0 3 333.479 3.549 10 30 EHEEHN C=CCC[C@@H](CN1CCCOCC1)Oc1nc2ccccc2s1 ZINC000072448148 564063830 /nfs/dbraw/zinc/06/38/30/564063830.db2.gz NTMYLYSSYCHWBA-HNNXBMFYSA-N 0 3 332.469 3.732 10 30 EHEEHN C[C@H](N[C@@H]1CCO[C@H]1C1CC1)C(=O)Nc1cc(Cl)ccc1F ZINC000330220984 1024359485 /nfs/dbraw/zinc/35/94/85/1024359485.db2.gz LFIWOGDTMJBBES-RJIBLYRGSA-N 0 3 326.799 3.613 10 30 EHEEHN CC(C)(C)c1cn2c(n1)CC[C@@H]([NH+]=C([O-])NCC1(C)CCCC1)C2 ZINC000329286020 1025722006 /nfs/dbraw/zinc/72/20/06/1025722006.db2.gz PDJZABQDJDNCAB-CQSZACIVSA-N 0 3 332.492 3.579 10 30 EHEEHN CC(C)[C@H]1C(=O)C=C2[C@@H]3CC[C@@H]4C[C@H]5NC[C@H](O5)[C@]4(C)[C@H]3CC[C@@]21C ZINC000006036036 560204673 /nfs/dbraw/zinc/20/46/73/560204673.db2.gz YVWOGPJZTKNLJO-BYXPGVIDSA-N 0 3 343.511 3.935 10 30 in-vitro EHEEHN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])NC1CCCCCC1)C2 ZINC000329246258 1025692634 /nfs/dbraw/zinc/69/26/34/1025692634.db2.gz VQDYIIQASSIHGD-HNNXBMFYSA-N 0 3 332.492 3.722 10 30 EHEEHN CC(C)(CCC#N)CN1CCN(c2ccnc(-c3ccccc3)n2)CC1 ZINC000093108021 1030561616 /nfs/dbraw/zinc/56/16/16/1030561616.db2.gz OSAXHRKWQJGAQK-UHFFFAOYSA-N 0 3 349.482 3.596 10 30 EHEEHN C[C@H]1CC[C@H](NC([O-])=[NH+][C@@H]2CCc3nc(C(C)(C)C)cn3C2)CC1 ZINC000329256681 1030136115 /nfs/dbraw/zinc/13/61/15/1030136115.db2.gz DSLQAUXCSHTXDL-RBSFLKMASA-N 0 3 332.492 3.578 10 30 EHEEHN C[C@@H](N[C@H]1CCC(=O)NC12CCC2)C(=O)Nc1c(F)cccc1F ZINC000328702626 1022472596 /nfs/dbraw/zinc/47/25/96/1022472596.db2.gz NWWIZALGBCCZNI-MFKMUULPSA-N 0 3 337.370 3.573 10 30 EHEEHN C[C@@H](N[C@@H]1CCC(=O)NC12CCC2)C(=O)Nc1c(F)cccc1F ZINC000328702627 1022472621 /nfs/dbraw/zinc/47/26/21/1022472621.db2.gz NWWIZALGBCCZNI-ZWNOBZJWSA-N 0 3 337.370 3.573 10 30 EHEEHN CN1C[C@H](NC(=O)[C@@H]2CC(=O)Nc3ccccc32)[C@H](c2ccccc2)C1 ZINC000328966860 1022556703 /nfs/dbraw/zinc/55/67/03/1022556703.db2.gz NDGDFVYCFXBMPO-AOIWGVFYSA-N 0 3 349.434 3.816 10 30 EHEEHN CC(C)(C)c1cn2c(n1)CC[C@@H]([NH+]=C([O-])NC1(C)CCCCC1)C2 ZINC000329339345 1030470234 /nfs/dbraw/zinc/47/02/34/1030470234.db2.gz QYRUHWSGOLRWRP-CQSZACIVSA-N 0 3 332.492 3.722 10 30 EHEEHN N#CC1(CN2CCC[C@H](c3n[nH]c(C4CCCCC4)n3)C2)CCC1 ZINC000333716431 1138324726 /nfs/dbraw/zinc/32/47/26/1138324726.db2.gz QPHVBTBHAOCQBG-INIZCTEOSA-N 0 3 327.476 3.726 10 30 EHEEHN C=CCC[C@@H](CN1CCCN(C)CC1)Oc1nc2ccccc2s1 ZINC000107008311 564073290 /nfs/dbraw/zinc/07/32/90/564073290.db2.gz RJGAUFHSQDJGKA-INIZCTEOSA-N 0 3 345.512 3.647 10 30 EHEEHN