smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](C#N)Oc1cc(CNC(=O)NC[C@@H](C)CN2CCN(C)CC2)ccc1OC ZINC000745819053 1078649107 /nfs/dbraw/zinc/64/91/07/1078649107.db2.gz ILKFQXRYSPJVFO-MJGOQNOKSA-N 0 3 417.554 2.059 20 30 HEEDHN C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)O[C@@H]1CCN(Cc2ccccc2)C1 ZINC000766351928 1078904730 /nfs/dbraw/zinc/90/47/30/1078904730.db2.gz WWPIIPSSGVKUSB-VQIMIIECSA-N 0 3 413.499 2.043 20 30 HEEDHN C[C@H](OC[C@H]1CCCCO1)C(=O)C(C#N)C(=O)Nc1ccc(C(=O)N(C)C)cc1 ZINC000746417538 1078914717 /nfs/dbraw/zinc/91/47/17/1078914717.db2.gz ZRMJNKISMDRTFA-QGTPRVQTSA-N 0 3 401.463 2.010 20 30 HEEDHN CCOC(=O)COc1cc(Cl)c(N2CCCc3ccc(CN)nc32)nc1C#N ZINC001169584981 1079346115 /nfs/dbraw/zinc/34/61/15/1079346115.db2.gz VKIPZCMTNOIPQS-UHFFFAOYSA-N 0 3 401.854 2.487 20 30 HEEDHN C#CCN1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2)CC1 ZINC000737700471 1075920640 /nfs/dbraw/zinc/92/06/40/1075920640.db2.gz ONNJLBZXYZEANN-HSZRJFAPSA-N 0 3 403.526 2.376 20 30 HEEDHN N#CC(C(=O)CCC(=O)N1CCN(c2ccccc2)CC1)C(=O)NC1CCCCC1 ZINC000766256308 1076242836 /nfs/dbraw/zinc/24/28/36/1076242836.db2.gz BNQAAHVIEOCPMR-FQEVSTJZSA-N 0 3 410.518 2.273 20 30 HEEDHN CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)[C@@H]1CC[N@H+](C)[C@H](C)C1 ZINC000741709802 1076600387 /nfs/dbraw/zinc/60/03/87/1076600387.db2.gz XLWIGXNPCAEIBI-NUJGCVRESA-N 0 3 420.579 2.225 20 30 HEEDHN CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)[C@@H]1CC[N@@H+](C)[C@H](C)C1 ZINC000741709802 1076600390 /nfs/dbraw/zinc/60/03/90/1076600390.db2.gz XLWIGXNPCAEIBI-NUJGCVRESA-N 0 3 420.579 2.225 20 30 HEEDHN C#Cc1cccc(NC(=O)CN(C)C(=O)CCN2CCN(c3ccccc3)CC2)c1 ZINC000742245479 1076805268 /nfs/dbraw/zinc/80/52/68/1076805268.db2.gz LDRXLWZULJBLBO-UHFFFAOYSA-N 0 3 404.514 2.277 20 30 HEEDHN CC[NH+](CC)CCN(CC(C)C)C(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742560305 1076851930 /nfs/dbraw/zinc/85/19/30/1076851930.db2.gz BVECRSZMJWQKIL-KRWDZBQOSA-N 0 3 422.595 2.330 20 30 HEEDHN C[C@H](CC(=O)Nc1ccc(CC[NH+](C)C)cc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742630915 1076859287 /nfs/dbraw/zinc/85/92/87/1076859287.db2.gz LUFZJIZDSOWNKN-OAHLLOKOSA-N 0 3 414.531 2.247 20 30 HEEDHN C=CCN1CCC(NC(=O)C(=O)Nc2ccc(CNC(=O)OC(C)C)cc2)CC1 ZINC000743945880 1077240202 /nfs/dbraw/zinc/24/02/02/1077240202.db2.gz CAAKYUMAHPQWOA-UHFFFAOYSA-N 0 3 402.495 2.026 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCC([NH+]3CCCCC3)CC2)ccc1F ZINC000746517451 1079572386 /nfs/dbraw/zinc/57/23/86/1079572386.db2.gz PDRQDAWFFQSOND-UHFFFAOYSA-N 0 3 409.527 2.381 20 30 HEEDHN C#CCN1CCC(C(=O)N[C@H]2CC(=O)N(Cc3ccccc3C(F)(F)F)C2)CC1 ZINC000767194694 1079729960 /nfs/dbraw/zinc/72/99/60/1079729960.db2.gz DHDMYRQXJJMLDD-KRWDZBQOSA-N 0 3 407.436 2.268 20 30 HEEDHN CCOC(=O)CON=C(C(=O)N[C@@H](C)c1ccc(-n2ccnc2C)cc1)c1ccn[nH]1 ZINC000772342275 1079832807 /nfs/dbraw/zinc/83/28/07/1079832807.db2.gz MKOWKNBKFPTHFE-AWEZNQCLSA-N 0 3 424.461 2.065 20 30 HEEDHN N#CC(C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)[C@H]1CCCCO1 ZINC000772555359 1079961738 /nfs/dbraw/zinc/96/17/38/1079961738.db2.gz WTRWTICMXLWCSJ-QZTJIDSGSA-N 0 3 419.503 2.078 20 30 HEEDHN N#CC(C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)[C@H]1CCCCO1 ZINC000772555363 1079961863 /nfs/dbraw/zinc/96/18/63/1079961863.db2.gz WTRWTICMXLWCSJ-ZWKOTPCHSA-N 0 3 419.503 2.078 20 30 HEEDHN CN(CC(=O)C(C#N)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccccc1 ZINC000772640510 1080000390 /nfs/dbraw/zinc/00/03/90/1080000390.db2.gz MQFJRPKGGUCJNN-AWEZNQCLSA-N 0 3 410.386 2.150 20 30 HEEDHN N#Cc1ccc([C@H](OC(=O)c2ccc(CN3CCC(CO)CC3)cc2)C(N)=O)cc1 ZINC000785714587 1080222686 /nfs/dbraw/zinc/22/26/86/1080222686.db2.gz ZXCSKACHJHCVAS-NRFANRHFSA-N 0 3 407.470 2.146 20 30 HEEDHN CCOC(=O)c1ccc(NC(=O)C(C#N)C(=O)c2cc(OC(F)F)n(C)n2)cc1 ZINC000767960495 1080252716 /nfs/dbraw/zinc/25/27/16/1080252716.db2.gz RSGDRTRCGYLZIU-GFCCVEGCSA-N 0 3 406.345 2.159 20 30 HEEDHN CCCCc1ccc(NC(=O)C(C#N)C(=O)c2cn(Cc3noc(C)n3)nn2)cc1 ZINC000786315531 1080559286 /nfs/dbraw/zinc/55/92/86/1080559286.db2.gz ZUINIUZEBRLXDI-INIZCTEOSA-N 0 3 407.434 2.322 20 30 HEEDHN N#CC(C(=O)COc1ccc2ccc(=O)oc2c1)C(=O)NCc1ccc(F)cc1F ZINC000786562910 1080690045 /nfs/dbraw/zinc/69/00/45/1080690045.db2.gz KCZHGUUSVCHXCA-INIZCTEOSA-N 0 3 412.348 2.475 20 30 HEEDHN CC[C@H](NC(=O)C(C#N)C(=O)C1CCN(S(=O)(=O)CC)CC1)c1ccccc1 ZINC000787033373 1080957927 /nfs/dbraw/zinc/95/79/27/1080957927.db2.gz UYHXQQWTHYTGSE-MSOLQXFVSA-N 0 3 405.520 2.024 20 30 HEEDHN COc1ccccc1N=C1SCCN1C(=O)C(C)S(=O)(=O)C1CCOCC1 ZINC000769616520 1081174537 /nfs/dbraw/zinc/17/45/37/1081174537.db2.gz PFMZEXANSZALKP-ZDUSSCGKSA-N 0 3 412.533 2.240 20 30 HEEDHN N#Cc1cnc2cnc(Cl)cc2c1N1CCN2C[C@@H](Oc3cncnc3)C[C@H]2C1 ZINC001164740298 720638124 /nfs/dbraw/zinc/63/81/24/720638124.db2.gz IKTMKGPHXIUMQE-GJZGRUSLSA-N 0 3 407.865 2.287 20 30 HEEDHN Cc1cc(C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)c(C)n1-c1ccc(C#N)cc1 ZINC000766345321 1078879284 /nfs/dbraw/zinc/87/92/84/1078879284.db2.gz PZFXADOLRHVSHH-JOCHJYFZSA-N 0 3 419.529 2.344 20 30 HEEDHN CCOC(=O)c1ccc(NC(=O)C(C#N)C(=O)[C@@H](C)OC[C@@H]2CCCCO2)cc1 ZINC000746415952 1078908424 /nfs/dbraw/zinc/90/84/24/1078908424.db2.gz ICJJCGFBFSVJNF-FHLIZLRMSA-N 0 3 402.447 2.485 20 30 HEEDHN COC(OC)c1c(CN2CC[C@@H](CO)C2)ccnc1NC(=NO)c1ccc(C)cn1 ZINC001169405877 1079252460 /nfs/dbraw/zinc/25/24/60/1079252460.db2.gz CTKPKAWGNDBMQO-OAHLLOKOSA-N 0 3 415.494 2.139 20 30 HEEDHN CSC=CC(=O)C(C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000771578091 1079378336 /nfs/dbraw/zinc/37/83/36/1079378336.db2.gz JNDZXRGSXZTTLB-JXMNSVBMSA-N 0 3 407.517 2.385 20 30 HEEDHN COc1ccc(C)cc1[C@@]1(C)NC(=O)N(CC(=O)C(C#N)c2nc(C)cs2)C1=O ZINC000771564901 1079387195 /nfs/dbraw/zinc/38/71/95/1079387195.db2.gz DXGYMOTVAHRXOD-RNODOKPDSA-N 0 3 412.471 2.412 20 30 HEEDHN C[C@]1(c2cccc(C#N)c2)NC(=O)N(CN2CCCN(Cc3ccccc3)CC2)C1=O ZINC000738025770 1075952759 /nfs/dbraw/zinc/95/27/59/1075952759.db2.gz ZLVZDLXYOSPWRB-XMMPIXPASA-N 0 3 417.513 2.491 20 30 HEEDHN CN(C)C(=O)c1ccc(NC(=O)C(C#N)C(=O)CCCc2nc(C3CC3)no2)cc1 ZINC000740534358 1076187916 /nfs/dbraw/zinc/18/79/16/1076187916.db2.gz HAERKURHOWXOFJ-INIZCTEOSA-N 0 3 409.446 2.319 20 30 HEEDHN CC(C)(C)OC(=O)CSCC(=O)C(C#N)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000741428999 1076521195 /nfs/dbraw/zinc/52/11/95/1076521195.db2.gz AHYNSTBXWBUESU-CYBMUJFWSA-N 0 3 406.460 2.180 20 30 HEEDHN CN(C)C(=O)c1ccc(NC(=O)C(C#N)C(=O)CSCC(=O)OC(C)(C)C)cc1 ZINC000741431883 1076524353 /nfs/dbraw/zinc/52/43/53/1076524353.db2.gz UQOWRDIFZZIJDQ-HNNXBMFYSA-N 0 3 419.503 2.111 20 30 HEEDHN c1ccc(-c2nc3c(c(N=NC4CCN(CCN5CCOCC5)CC4)n2)CCC3)nc1 ZINC000741813617 1076635209 /nfs/dbraw/zinc/63/52/09/1076635209.db2.gz UQMRBYMJJXMBFZ-UHFFFAOYSA-N 0 3 421.549 2.223 20 30 HEEDHN C=CCn1c2nn(CN3CC[C@@H](N4CC=CC4)C3)c(=S)n2c2ccccc2c1=O ZINC000742164097 1076760384 /nfs/dbraw/zinc/76/03/84/1076760384.db2.gz XOUNJIKMJFQCEX-MRXNPFEDSA-N 0 3 408.531 2.270 20 30 HEEDHN CN(CCC#N)c1ccc(CNCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000742696592 1076868153 /nfs/dbraw/zinc/86/81/53/1076868153.db2.gz ADIFAIPIYQJRFG-UHFFFAOYSA-N 0 3 417.491 2.013 20 30 HEEDHN C=C(Cl)CNC(=O)C(=O)Nc1cc(C)nn1[C@@H]1CCN(Cc2ccccc2)C1 ZINC000772485436 1079901276 /nfs/dbraw/zinc/90/12/76/1079901276.db2.gz CUKMLTCPAFLAOE-QGZVFWFLSA-N 0 3 401.898 2.446 20 30 HEEDHN C=C(Br)CNC(=O)C(=O)NC[C@@H](c1cccc(OC)c1)N(CC)CC ZINC000785619785 1080122184 /nfs/dbraw/zinc/12/21/84/1080122184.db2.gz KDVDTBZAAFMOLX-INIZCTEOSA-N 0 3 412.328 2.219 20 30 HEEDHN CCN(C[C@@H](C)C#N)C(=O)COC(=O)c1ccc(CN2CCC(CO)CC2)cc1 ZINC000785710333 1080217693 /nfs/dbraw/zinc/21/76/93/1080217693.db2.gz PDXRPSUUSQCKAT-KRWDZBQOSA-N 0 3 401.507 2.056 20 30 HEEDHN CCCc1c(NC(=O)C(=O)NCCN2CCC[C@@H]2C)cnn1-c1cccc(C#N)c1 ZINC000785986278 1080346979 /nfs/dbraw/zinc/34/69/79/1080346979.db2.gz ABACVUKAXWJSFY-INIZCTEOSA-N 0 3 408.506 2.235 20 30 HEEDHN Cc1nc(Cn2cc(C(=O)C(C#N)C(=O)Nc3cccc4ccccc43)nn2)no1 ZINC000786308163 1080556069 /nfs/dbraw/zinc/55/60/69/1080556069.db2.gz PLKODQKLUGJUCH-OAHLLOKOSA-N 0 3 401.386 2.132 20 30 HEEDHN COc1ccc(CCNC(=O)C(C#N)C(=O)Cc2nc(C)sc2C)cc1OC ZINC000786310568 1080556820 /nfs/dbraw/zinc/55/68/20/1080556820.db2.gz VYAXFMDTAXOCFX-OAHLLOKOSA-N 0 3 401.488 2.387 20 30 HEEDHN CC[C@@H](C)c1ccc(NC(=O)C(C#N)C(=O)c2cn(Cc3noc(C)n3)nn2)cc1 ZINC000786312702 1080557719 /nfs/dbraw/zinc/55/77/19/1080557719.db2.gz GWDYFHBGWAAFMV-MLGOLLRUSA-N 0 3 407.434 2.493 20 30 HEEDHN Cc1c(CC(=O)C(C#N)C(=O)NCc2ccc(F)cc2F)nnn1-c1ccccc1 ZINC000786554283 1080682810 /nfs/dbraw/zinc/68/28/10/1080682810.db2.gz MBJUTSIIGAGCLA-QGZVFWFLSA-N 0 3 409.396 2.422 20 30 HEEDHN N#CC(C(=O)Cc1csc(N2CCCC2=O)n1)C(=O)NCc1ccc(F)cc1F ZINC000786562603 1080690192 /nfs/dbraw/zinc/69/01/92/1080690192.db2.gz YNNFMHSKABGMOC-CQSZACIVSA-N 0 3 418.425 2.116 20 30 HEEDHN CC[C@H](NC(=O)C(C#N)C(=O)[C@@H]1CCCN(S(=O)(=O)CC)C1)c1ccccc1 ZINC000787040732 1080962489 /nfs/dbraw/zinc/96/24/89/1080962489.db2.gz WUTXPLXMSFMIDB-KURKYZTESA-N 0 3 405.520 2.024 20 30 HEEDHN N#CCOc1ccc(CN2CCN(Cc3ccc(OCC#N)cc3)CC(O)C2)cc1 ZINC000769923816 1078660879 /nfs/dbraw/zinc/66/08/79/1078660879.db2.gz PUVWRDKYUHEOIA-UHFFFAOYSA-N 0 3 406.486 2.170 20 30 HEEDHN CC[C@@H](C#N)Oc1cccc(CNC(=O)NC[C@@H](C)CN2CCN(CC)CC2)c1 ZINC000745819830 1078663889 /nfs/dbraw/zinc/66/38/89/1078663889.db2.gz FARNZESWDROGCC-QUCCMNQESA-N 0 3 401.555 2.440 20 30 HEEDHN Cc1cc(C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)c(C)n1-c1ccc(C#N)cc1 ZINC000766345322 1078879260 /nfs/dbraw/zinc/87/92/60/1078879260.db2.gz PZFXADOLRHVSHH-QFIPXVFZSA-N 0 3 419.529 2.344 20 30 HEEDHN C=CCN1CCN(C)C2(CCN([C@H]3C[C@H](C)N(C(=O)OC(C)(C)C)C3)CC2)C1=O ZINC001168861789 1079056556 /nfs/dbraw/zinc/05/65/56/1079056556.db2.gz ABFGBYZVMWAUSP-ROUUACIJSA-N 0 3 406.571 2.179 20 30 HEEDHN Cc1c(C(=O)C(C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)cnn1C(C)C ZINC000771261260 1079252463 /nfs/dbraw/zinc/25/24/63/1079252463.db2.gz MHKLBXIOWIKMPC-LBPRGKRZSA-N 0 3 413.390 2.413 20 30 HEEDHN CC(C)(C)OC(=O)CSCC(=O)C(C#N)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000741429002 1076521433 /nfs/dbraw/zinc/52/14/33/1076521433.db2.gz AHYNSTBXWBUESU-ZDUSSCGKSA-N 0 3 406.460 2.180 20 30 HEEDHN CS(=O)(=O)[C@@H]1CCCCC1=NNC(=S)NC1CCN(Cc2ccccc2)CC1 ZINC000741454281 1076538142 /nfs/dbraw/zinc/53/81/42/1076538142.db2.gz AGWPDWCPDIYHCG-LJQANCHMSA-N 0 3 422.620 2.458 20 30 HEEDHN C[C@H](CC(=O)NCCCCC[NH+]1CCCCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742663896 1076861851 /nfs/dbraw/zinc/86/18/51/1076861851.db2.gz JIRYXWCVIWEUII-QGZVFWFLSA-N 0 3 420.579 2.276 20 30 HEEDHN C=CCN1CCC(NC(=O)C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)CC1 ZINC000743946558 1077226217 /nfs/dbraw/zinc/22/62/17/1077226217.db2.gz LMXNIBXAQRMFIR-CALCHBBNSA-N 0 3 400.523 2.005 20 30 HEEDHN N#CC(C(=O)Nc1cccc2ccccc21)C(=O)C1CCC2(CC1)NC(=O)NC2=O ZINC000744029763 1077299012 /nfs/dbraw/zinc/29/90/12/1077299012.db2.gz WMHJGZRQWLDRNZ-DRCDNIGYSA-N 0 3 404.426 2.256 20 30 HEEDHN N#CC(C(=O)CCC1CCOCC1)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000744038907 1077311019 /nfs/dbraw/zinc/31/10/19/1077311019.db2.gz CLPIQPNCWVFVDD-IBGZPJMESA-N 0 3 409.490 2.487 20 30 HEEDHN C#CCN1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1 ZINC000745363052 1077814766 /nfs/dbraw/zinc/81/47/66/1077814766.db2.gz FGBLSDRKSVEXBU-UHFFFAOYSA-N 0 3 403.548 2.391 20 30 HEEDHN N#Cc1cccc(CNC(=O)COC(=O)c2ccc(CN3CCC(CO)CC3)cc2)c1 ZINC000785714256 1080222549 /nfs/dbraw/zinc/22/25/49/1080222549.db2.gz YCEGZIYZOBNIIW-UHFFFAOYSA-N 0 3 421.497 2.236 20 30 HEEDHN C=C(Br)CNC(=O)C(=O)Nc1cccc(N2CCN(C(C)C)CC2)c1 ZINC000768050917 1080314130 /nfs/dbraw/zinc/31/41/30/1080314130.db2.gz XQVAEZUSEJQCEX-UHFFFAOYSA-N 0 3 409.328 2.180 20 30 HEEDHN N#CC(C(=O)Cc1csc(N2CCCC2=O)n1)C(=O)NCc1cccc(Cl)c1 ZINC000786533599 1080650736 /nfs/dbraw/zinc/65/07/36/1080650736.db2.gz GLGXPYAHEUFEQM-HNNXBMFYSA-N 0 3 416.890 2.491 20 30 HEEDHN CC(C)(C)OC(=O)N1CC(OCC(=O)C(C#N)C(=O)NCc2cccc(Cl)c2)C1 ZINC000786539195 1080652531 /nfs/dbraw/zinc/65/25/31/1080652531.db2.gz PYZFYHGSOXDLFL-MRXNPFEDSA-N 0 3 421.881 2.301 20 30 HEEDHN COc1cc(OCC(=O)C(C#N)C(=O)NCc2ccc(F)cc2F)ccc1[N+](=O)[O-] ZINC000786560348 1080687010 /nfs/dbraw/zinc/68/70/10/1080687010.db2.gz BWRUTXZNGAPTRW-AWEZNQCLSA-N 0 3 419.340 2.286 20 30 HEEDHN CC[C@H](NC(=O)C(C#N)C(=O)[C@H]1CCCN(S(=O)(=O)CC)C1)c1ccccc1 ZINC000787040723 1080962840 /nfs/dbraw/zinc/96/28/40/1080962840.db2.gz WUTXPLXMSFMIDB-BZSNNMDCSA-N 0 3 405.520 2.024 20 30 HEEDHN N#Cc1cccc(-c2cc(C(F)(F)N3CCNC(=O)C34CNC4)cnc2Cl)c1 ZINC001164413094 718879278 /nfs/dbraw/zinc/87/92/78/718879278.db2.gz AXUUEFFGNNDWBL-UHFFFAOYSA-N 0 3 403.820 2.097 20 30 HEEDHN CNC(=O)CN1CCCC12CCN(c1cc(C#N)c3cc([N+](=O)[O-])ccc3n1)CC2 ZINC001164690209 719751915 /nfs/dbraw/zinc/75/19/15/719751915.db2.gz VAQRGOSKXPWNSK-UHFFFAOYSA-N 0 3 408.462 2.195 20 30 HEEDHN N#Cc1cnc2cnc(Cl)cc2c1N1CCN2C[C@@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164740294 720639702 /nfs/dbraw/zinc/63/97/02/720639702.db2.gz IKTMKGPHXIUMQE-CABCVRRESA-N 0 3 407.865 2.287 20 30 HEEDHN COc1ccc(C(=O)C(C#N)C(=O)Nc2ccccn2)nc1I ZINC000770362732 1078830839 /nfs/dbraw/zinc/83/08/39/1078830839.db2.gz WKGIRHUUAGHMKF-SECBINFHSA-N 0 3 422.182 2.051 20 30 HEEDHN CN(C)C(=O)c1ccc(NC(=O)C(C#N)C(=O)CSCC(=O)OC(C)(C)C)cc1 ZINC000741431884 1076524379 /nfs/dbraw/zinc/52/43/79/1076524379.db2.gz UQOWRDIFZZIJDQ-OAHLLOKOSA-N 0 3 419.503 2.111 20 30 HEEDHN N#CC(C(=O)C=C1CCSCC1)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000772642434 1079981346 /nfs/dbraw/zinc/98/13/46/1079981346.db2.gz WJLPPTKBNPOSOB-GFCCVEGCSA-N 0 3 403.416 2.467 20 30 HEEDHN CC[C@H](C)c1ccc(NC(=O)C(C#N)C(=O)c2cn(Cc3noc(C)n3)nn2)cc1 ZINC000786312700 1080557669 /nfs/dbraw/zinc/55/76/69/1080557669.db2.gz GWDYFHBGWAAFMV-LRDDRELGSA-N 0 3 407.434 2.493 20 30 HEEDHN CCc1cccc(CC)c1NC(=O)C(C#N)C(=O)c1nnn(Cc2noc(C)n2)c1C ZINC000786313240 1080558472 /nfs/dbraw/zinc/55/84/72/1080558472.db2.gz QAFRIYHIQLQDGK-INIZCTEOSA-N 0 3 421.461 2.412 20 30 HEEDHN N#CC(C(=O)CCCNC(=O)c1ccccc1)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787056502 1080997845 /nfs/dbraw/zinc/99/78/45/1080997845.db2.gz NSUBUYXSGFBRBF-SFHVURJKSA-N 0 3 408.414 2.130 20 30 HEEDHN CN(C)CCOc1ccc2[nH]c(C(=O)NCC#Cc3ccc(C(=O)NO)cc3)cc2c1 ZINC000043132290 571314183 /nfs/dbraw/zinc/31/41/83/571314183.db2.gz OHUCIUMMEAYVKS-UHFFFAOYSA-N 0 3 420.469 2.009 20 30 HEEDHN N#Cc1cc(N2CCN3C[C@@H](Oc4cncnc4)C[C@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001164749933 720802009 /nfs/dbraw/zinc/80/20/09/720802009.db2.gz UVAULAUWNUMHRN-IRXDYDNUSA-N 0 3 417.429 2.147 20 30 HEEDHN N#CCN1CCC(OC(=O)C2CCN(c3ccccc3Br)C2=O)CC1 ZINC000770728449 1078953867 /nfs/dbraw/zinc/95/38/67/1078953867.db2.gz XYEHZDCCDBACJK-AWEZNQCLSA-N 0 3 406.280 2.333 20 30 HEEDHN COc1ccc(CN2CC[C@H](N3CCN(c4cc(C#N)ccn4)CC3)CC2=O)cc1 ZINC001168944632 1079082222 /nfs/dbraw/zinc/08/22/22/1079082222.db2.gz PPQCVCYVWBDUKX-FQEVSTJZSA-N 0 3 405.502 2.275 20 30 HEEDHN N#Cc1ccccc1CN1C(=O)CN(CN2CCCN(Cc3ccccc3)CC2)C1=O ZINC000738025616 1075952613 /nfs/dbraw/zinc/95/26/13/1075952613.db2.gz YCCRZMJYIVCJJH-UHFFFAOYSA-N 0 3 417.513 2.488 20 30 HEEDHN COc1ccc(CCNC(=O)C(C#N)C(=O)CCc2nc(-c3ccoc3)no2)cc1 ZINC000740536461 1076188361 /nfs/dbraw/zinc/18/83/61/1076188361.db2.gz UCDYURSVAOSRCT-KRWDZBQOSA-N 0 3 408.414 2.339 20 30 HEEDHN C[C@H](CC(=O)NCCCC[N@@H+]1CCCC[C@H]1C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742545133 1076850549 /nfs/dbraw/zinc/85/05/49/1076850549.db2.gz VXJUCCBABYBGNV-IAGOWNOFSA-N 0 3 420.579 2.275 20 30 HEEDHN C[C@H](CC(=O)NCCCC[N@H+]1CCCC[C@H]1C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742545133 1076850550 /nfs/dbraw/zinc/85/05/50/1076850550.db2.gz VXJUCCBABYBGNV-IAGOWNOFSA-N 0 3 420.579 2.275 20 30 HEEDHN CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC[C@H]([NH+](CC)CC)C1 ZINC000742902049 1076895020 /nfs/dbraw/zinc/89/50/20/1076895020.db2.gz VSARPTURGBWBTF-WMZOPIPTSA-N 0 3 420.579 2.227 20 30 HEEDHN COc1ccc(NC(=O)C(C#N)C(=O)c2cn(Cc3ccccn3)nn2)cc1Cl ZINC000744033367 1077309496 /nfs/dbraw/zinc/30/94/96/1077309496.db2.gz SMXQLDOHXWTKAD-CQSZACIVSA-N 0 3 410.821 2.345 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCC(C[NH+](CC)CC)CC2)ccc1F ZINC000746519414 1079590535 /nfs/dbraw/zinc/59/05/35/1079590535.db2.gz BEQOLLWOYIXISW-UHFFFAOYSA-N 0 3 411.543 2.484 20 30 HEEDHN C=C(Cl)CNC(=O)C(=O)Nc1c(C)cnn1[C@H]1CCN(Cc2ccccc2)C1 ZINC000772226530 1079749846 /nfs/dbraw/zinc/74/98/46/1079749846.db2.gz ADXTXKBRILAPLJ-KRWDZBQOSA-N 0 3 401.898 2.446 20 30 HEEDHN CCOc1ccccc1NC(=O)C(C#N)C(=O)c1cnn(CC(=O)NC2CCCC2)c1 ZINC000772550191 1079957462 /nfs/dbraw/zinc/95/74/62/1079957462.db2.gz DTEIHCMRKUBGPG-QGZVFWFLSA-N 0 3 423.473 2.302 20 30 HEEDHN CC(C)(C)OC(=O)N1C[C@@H](N2CCC(S)CC2)C[C@H]1C(=O)N1CCSC1 ZINC001170048083 1080075570 /nfs/dbraw/zinc/07/55/70/1080075570.db2.gz KWDOTFPKDXTIPK-ZFWWWQNUSA-N 0 3 401.598 2.292 20 30 HEEDHN CCCc1c(NC(=O)C(=O)NCCN2CCC[C@H]2C)cnn1-c1cccc(C#N)c1 ZINC000785986287 1080347683 /nfs/dbraw/zinc/34/76/83/1080347683.db2.gz ABACVUKAXWJSFY-MRXNPFEDSA-N 0 3 408.506 2.235 20 30 HEEDHN N#CC(C(=O)COCCNC(=O)c1ccccc1)C(=O)NCc1cccc(Cl)c1 ZINC000786546914 1080678504 /nfs/dbraw/zinc/67/85/04/1080678504.db2.gz MPVCLAJIIVCTIS-SFHVURJKSA-N 0 3 413.861 2.112 20 30 HEEDHN N#CC(C(=O)Cc1csc(N2CCCC2=O)n1)C(=O)NCc1ccc(F)c(F)c1 ZINC000786570044 1080695618 /nfs/dbraw/zinc/69/56/18/1080695618.db2.gz NADSUKUCFVXDEV-CYBMUJFWSA-N 0 3 418.425 2.116 20 30 HEEDHN N#CC(C(=O)Cc1csc(N2CCCC2=O)n1)C(=O)NCc1ccc(F)c(F)c1 ZINC000786570045 1080695700 /nfs/dbraw/zinc/69/57/00/1080695700.db2.gz NADSUKUCFVXDEV-ZDUSSCGKSA-N 0 3 418.425 2.116 20 30 HEEDHN N#CC(C(=O)COc1ccc2c(c1)CCC(=O)N2)C(=O)NCc1ccc(F)c(F)c1 ZINC000786572669 1080698209 /nfs/dbraw/zinc/69/82/09/1080698209.db2.gz QXNWNPFEPKHYGD-HNNXBMFYSA-N 0 3 413.380 2.254 20 30 HEEDHN COc1cc(OCC(=O)C(C#N)C(=O)NCc2ccc(F)c(F)c2)ccc1[N+](=O)[O-] ZINC000786572695 1080698270 /nfs/dbraw/zinc/69/82/70/1080698270.db2.gz RDHRBKQDJYINIE-CYBMUJFWSA-N 0 3 419.340 2.286 20 30 HEEDHN CC[C@H](NC(=O)C(C#N)C(=O)[C@@H]1CCCN(S(=O)(=O)CC)C1)c1ccccc1 ZINC000787040734 1080963313 /nfs/dbraw/zinc/96/33/13/1080963313.db2.gz WUTXPLXMSFMIDB-SQNIBIBYSA-N 0 3 405.520 2.024 20 30 HEEDHN CC(C)[NH+](CCCNC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(C)C ZINC000746343527 1078867708 /nfs/dbraw/zinc/86/77/08/1078867708.db2.gz FTXKEYORLYNNLT-INIZCTEOSA-N 0 3 408.568 2.129 20 30 HEEDHN CN(C)C(=O)c1ccc(NC(=O)C(C#N)C(=O)c2ccnc(N3CCCCC3)n2)cc1 ZINC000740535821 1076188465 /nfs/dbraw/zinc/18/84/65/1076188465.db2.gz PIJKDLYFMRNVOA-QGZVFWFLSA-N 0 3 420.473 2.130 20 30 HEEDHN N#CC(C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccnc(N2CCCCC2)n1 ZINC000740536966 1076188654 /nfs/dbraw/zinc/18/86/54/1076188654.db2.gz ZYSCHLADQYOFLZ-HNNXBMFYSA-N 0 3 407.430 2.199 20 30 HEEDHN C[C@@H](CC(=O)NCCCC[NH+]1CCC(C)CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742543624 1076850402 /nfs/dbraw/zinc/85/04/02/1076850402.db2.gz IWSCGPXQUWCSMU-KRWDZBQOSA-N 0 3 420.579 2.132 20 30 HEEDHN C[C@@H](CC(=O)N1CCN(CCC(C)(C)C)CC1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742568655 1076852252 /nfs/dbraw/zinc/85/22/52/1076852252.db2.gz CNUMABBPRNZWBJ-INIZCTEOSA-N 0 3 420.579 2.084 20 30 HEEDHN CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC[C@@H](C[N@H+](C)CC)C1 ZINC000742911331 1076891148 /nfs/dbraw/zinc/89/11/48/1076891148.db2.gz OOFNSYICCOTKDW-WMZOPIPTSA-N 0 3 420.579 2.084 20 30 HEEDHN CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC[C@@H](C[N@@H+](C)CC)C1 ZINC000742911331 1076891150 /nfs/dbraw/zinc/89/11/50/1076891150.db2.gz OOFNSYICCOTKDW-WMZOPIPTSA-N 0 3 420.579 2.084 20 30 HEEDHN CN(Cc1ccccc1)[C@@H]1CCN(CN2CC(=O)N(Cc3ccc(C#N)cc3)C2=O)C1 ZINC000743377347 1077045082 /nfs/dbraw/zinc/04/50/82/1077045082.db2.gz LNHCTGLSPRJAIK-JOCHJYFZSA-N 0 3 417.513 2.486 20 30 HEEDHN C#CCOc1cc(F)ccc1NC(=O)C(=O)NCCCN1CCc2ccccc2C1 ZINC000743885577 1077175505 /nfs/dbraw/zinc/17/55/05/1077175505.db2.gz WYEDHOLSPYRCLR-UHFFFAOYSA-N 0 3 409.461 2.341 20 30 HEEDHN C=CCN1CCC(NC(=O)C(=O)Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)cc2)CC1 ZINC000743946560 1077226182 /nfs/dbraw/zinc/22/61/82/1077226182.db2.gz LMXNIBXAQRMFIR-IAGOWNOFSA-N 0 3 400.523 2.005 20 30 HEEDHN N#CC(C(=O)CN1CCc2ccccc21)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000772640520 1080000111 /nfs/dbraw/zinc/00/01/11/1080000111.db2.gz MQULNDPDQRZYHX-CQSZACIVSA-N 0 3 422.397 2.076 20 30 HEEDHN C=CCn1c(C)cc(C(=O)COC(=O)[C@H]2CC(=O)N(C[C@@H]3CCCN3CC)C2)c1C ZINC000785652206 1080105372 /nfs/dbraw/zinc/10/53/72/1080105372.db2.gz IBPJXSPRUHVUMU-OALUTQOASA-N 0 3 415.534 2.350 20 30 HEEDHN CN1C[C@H](C(=O)C(C#N)c2nc(N)nc(Nc3ccccc3)n2)c2ccccc2C1=O ZINC000786296154 1080541735 /nfs/dbraw/zinc/54/17/35/1080541735.db2.gz ODKBBFYHCCNZFU-SJORKVTESA-N 0 3 413.441 2.243 20 30 HEEDHN CC(C)(C)OC(=O)N1CC(OCC(=O)C(C#N)C(=O)NCc2cccc(Cl)c2)C1 ZINC000786539189 1080652550 /nfs/dbraw/zinc/65/25/50/1080652550.db2.gz PYZFYHGSOXDLFL-INIZCTEOSA-N 0 3 421.881 2.301 20 30 HEEDHN C[C@@H](C(=O)C(C#N)C(=O)NCc1ccc(F)c(F)c1)n1nnc(-c2ccccc2)n1 ZINC000786572414 1080698659 /nfs/dbraw/zinc/69/86/59/1080698659.db2.gz PJEHWPOOLJHQPT-SWLSCSKDSA-N 0 3 410.384 2.205 20 30 HEEDHN CC[C@H](NC(=O)C(C#N)C(=O)C1CCN(S(=O)(=O)CC)CC1)c1ccccc1 ZINC000787033382 1080958001 /nfs/dbraw/zinc/95/80/01/1080958001.db2.gz UYHXQQWTHYTGSE-ROUUACIJSA-N 0 3 405.520 2.024 20 30 HEEDHN N#CC(C(=O)CCc1nc(-c2ccoc2)no1)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787056552 1080997521 /nfs/dbraw/zinc/99/75/21/1080997521.db2.gz OWJQIDQQPIVMHX-OAHLLOKOSA-N 0 3 409.358 2.196 20 30 HEEDHN C=CCOc1ccc(/C=C\C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)cc1OC ZINC000766332496 1078550129 /nfs/dbraw/zinc/55/01/29/1078550129.db2.gz CHZYEIABJXFUJE-IBHIWXBSSA-N 0 3 413.518 2.038 20 30 HEEDHN C=CCOc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)cc1OC ZINC000766332503 1078551286 /nfs/dbraw/zinc/55/12/86/1078551286.db2.gz CHZYEIABJXFUJE-RQMBKDMJSA-N 0 3 413.518 2.038 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)NC[C@H]2CCC[N@@H+](CC(C)C)C2)ccc1F ZINC000746277819 1078842081 /nfs/dbraw/zinc/84/20/81/1078842081.db2.gz TTYBJKJYCWTLDA-MRXNPFEDSA-N 0 3 411.543 2.388 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)NC[C@H]2CCC[N@H+](CC(C)C)C2)ccc1F ZINC000746277819 1078842083 /nfs/dbraw/zinc/84/20/83/1078842083.db2.gz TTYBJKJYCWTLDA-MRXNPFEDSA-N 0 3 411.543 2.388 20 30 HEEDHN CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC[C@H]1CCC[N@H+](CC)C1 ZINC000746339578 1078866139 /nfs/dbraw/zinc/86/61/39/1078866139.db2.gz PDJGTWBUZKMHTL-AEFFLSMTSA-N 0 3 420.579 2.132 20 30 HEEDHN CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC[C@H]1CCC[N@@H+](CC)C1 ZINC000746339578 1078866142 /nfs/dbraw/zinc/86/61/42/1078866142.db2.gz PDJGTWBUZKMHTL-AEFFLSMTSA-N 0 3 420.579 2.132 20 30 HEEDHN CN(C)S(=O)(=O)c1ccc(C(=O)C(C#N)C(=O)Nc2cccc3ccccc32)cn1 ZINC000770848210 1079036602 /nfs/dbraw/zinc/03/66/02/1079036602.db2.gz UBYBBQQOLQPNOT-KRWDZBQOSA-N 0 3 422.466 2.446 20 30 HEEDHN CN(C)S(=O)(=O)c1ccc(C(=O)C(C#N)C(=O)Nc2cccc3ccccc32)cn1 ZINC000770848211 1079036730 /nfs/dbraw/zinc/03/67/30/1079036730.db2.gz UBYBBQQOLQPNOT-QGZVFWFLSA-N 0 3 422.466 2.446 20 30 HEEDHN C=CCN1CCN(C)C2(CCN([C@@H]3C[C@H](C)N(C(=O)OC(C)(C)C)C3)CC2)C1=O ZINC001168861790 1079056544 /nfs/dbraw/zinc/05/65/44/1079056544.db2.gz ABFGBYZVMWAUSP-ZWKOTPCHSA-N 0 3 406.571 2.179 20 30 HEEDHN N#CC(C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccnc(N2CCCCC2)n1 ZINC000740536973 1076188431 /nfs/dbraw/zinc/18/84/31/1076188431.db2.gz ZYSCHLADQYOFLZ-OAHLLOKOSA-N 0 3 407.430 2.199 20 30 HEEDHN CN(C)C(=O)c1ccc(NC(=O)C(C#N)C(=O)c2ccnc(N3CCCCC3)n2)cc1 ZINC000740535818 1076188742 /nfs/dbraw/zinc/18/87/42/1076188742.db2.gz PIJKDLYFMRNVOA-KRWDZBQOSA-N 0 3 420.473 2.130 20 30 HEEDHN Cn1nnc2cc(C=NNC(=S)NC3CCN(Cc4ccccc4)CC3)ccc21 ZINC000737421636 1076445701 /nfs/dbraw/zinc/44/57/01/1076445701.db2.gz VKCDZCDXCNLYNB-UHFFFAOYSA-N 0 3 407.547 2.431 20 30 HEEDHN N#CC(C(=O)NC1CCCCC1)C(=O)[C@@H]1CCCN(C(=O)COc2ccccc2)C1 ZINC000741430329 1076523757 /nfs/dbraw/zinc/52/37/57/1076523757.db2.gz KDUYUUFPTZZJIB-YLJYHZDGSA-N 0 3 411.502 2.462 20 30 HEEDHN CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)[C@@H]1CC[N@H+](C)[C@H](C)C1 ZINC000741701203 1076597125 /nfs/dbraw/zinc/59/71/25/1076597125.db2.gz AXRVLLGIKGKKEE-NUJGCVRESA-N 0 3 420.579 2.081 20 30 HEEDHN CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)[C@@H]1CC[N@@H+](C)[C@H](C)C1 ZINC000741701203 1076597127 /nfs/dbraw/zinc/59/71/27/1076597127.db2.gz AXRVLLGIKGKKEE-NUJGCVRESA-N 0 3 420.579 2.081 20 30 HEEDHN C[C@H](CC(=O)Nc1ccc(C[NH+](C)C)cc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742517141 1076849262 /nfs/dbraw/zinc/84/92/62/1076849262.db2.gz BPMCZCONZPBVLM-CQSZACIVSA-N 0 3 400.504 2.204 20 30 HEEDHN C[C@H](CC(=O)N1CCN(CCC(C)(C)C)CC1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742568656 1076852232 /nfs/dbraw/zinc/85/22/32/1076852232.db2.gz CNUMABBPRNZWBJ-MRXNPFEDSA-N 0 3 420.579 2.084 20 30 HEEDHN CC[NH+](CC)[C@H](CNC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)CC(C)C ZINC000742668712 1076862750 /nfs/dbraw/zinc/86/27/50/1076862750.db2.gz AESYZJKZETZYRI-IRXDYDNUSA-N 0 3 422.595 2.376 20 30 HEEDHN CC[NH+](CC)[C@@H]1CCN(C(=O)[C@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC000742901091 1076894999 /nfs/dbraw/zinc/89/49/99/1076894999.db2.gz IVAVNGMIAFDJEO-AEFFLSMTSA-N 0 3 420.579 2.083 20 30 HEEDHN C[C@H](C(=O)C(C#N)C(=O)Nc1ccc2c(c1)OCCO2)n1nnc(-c2ccccc2)n1 ZINC000744031832 1077299389 /nfs/dbraw/zinc/29/93/89/1077299389.db2.gz PRIXWCKTABNRFO-CZUORRHYSA-N 0 3 418.413 2.020 20 30 HEEDHN CC(C)(C)OC(=O)N1C[C@H](N2CCC(S)CC2)C[C@H]1C(=O)N1CCSC1 ZINC001170048082 1080075364 /nfs/dbraw/zinc/07/53/64/1080075364.db2.gz KWDOTFPKDXTIPK-HIFRSBDPSA-N 0 3 401.598 2.292 20 30 HEEDHN N#CC(C(=O)CCCNC(=O)c1ccccc1)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787056500 1080997587 /nfs/dbraw/zinc/99/75/87/1080997587.db2.gz NSUBUYXSGFBRBF-GOSISDBHSA-N 0 3 408.414 2.130 20 30 HEEDHN CSc1nc(Cl)c(C=NO)c(N2C[C@H]3CCN(Cc4cnn(C)c4)C[C@H]3C2)n1 ZINC001164764546 721097008 /nfs/dbraw/zinc/09/70/08/721097008.db2.gz ICYNSFSKAMFFLS-KGLIPLIRSA-N 0 3 421.958 2.352 20 30 HEEDHN CSc1nc(Cl)c(C=NO)c(N2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3C2)n1 ZINC001164764542 721097674 /nfs/dbraw/zinc/09/76/74/721097674.db2.gz ICYNSFSKAMFFLS-KBPBESRZSA-N 0 3 421.958 2.352 20 30 HEEDHN O=C(CCNC(=O)C1N=CC=CC1=O)Nc1ccc(CCN2CCSCC2)cc1 ZINC000746184777 1078812260 /nfs/dbraw/zinc/81/22/60/1078812260.db2.gz ZTFQUUXMQRKTBJ-QZQOTICOSA-N 0 3 414.531 2.133 20 30 HEEDHN C=CCn1c(-c2cnccn2)nn(CN2CCN(CCOC)[C@H](CCC)C2)c1=S ZINC000766373240 1078941018 /nfs/dbraw/zinc/94/10/18/1078941018.db2.gz FMIFGLPSYFMIPZ-QGZVFWFLSA-N 0 3 417.583 2.447 20 30 HEEDHN C#CCOc1ccccc1CNC(=O)C(=O)Nc1cccc(N2CCN(CC)CC2)c1 ZINC000770740224 1078998242 /nfs/dbraw/zinc/99/82/42/1078998242.db2.gz IUEJWMOUHLRSDP-UHFFFAOYSA-N 0 3 420.513 2.095 20 30 HEEDHN CN(C)C(=O)c1ccc(NC(=O)C(C#N)C(=O)CCc2nc(-c3ccoc3)no2)cc1 ZINC000740534836 1076188389 /nfs/dbraw/zinc/18/83/89/1076188389.db2.gz ICXVYLXHRNZFKV-MRXNPFEDSA-N 0 3 421.413 2.312 20 30 HEEDHN C#CCN1CCC(C(=O)N2CCCN(Cc3cn4cc(Cl)ccc4n3)CC2)CC1 ZINC000740713113 1076214971 /nfs/dbraw/zinc/21/49/71/1076214971.db2.gz HUJPAOCZLUSFSK-UHFFFAOYSA-N 0 3 413.953 2.367 20 30 HEEDHN C#CCC[NH+]1CCC(NC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3F)c[nH]2)CC1 ZINC000740735831 1076221288 /nfs/dbraw/zinc/22/12/88/1076221288.db2.gz QUYQXNTWTSVERY-UHFFFAOYSA-N 0 3 418.494 2.172 20 30 HEEDHN CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)CCCC[NH+](C)C ZINC000740746747 1076232038 /nfs/dbraw/zinc/23/20/38/1076232038.db2.gz JZVVDVSDXJTBAK-KRWDZBQOSA-N 0 3 408.568 2.084 20 30 HEEDHN N#CC(C(=O)CCC(=O)N1CCN(c2ccccc2)CC1)C(=O)NC1CCCCC1 ZINC000766256313 1076243008 /nfs/dbraw/zinc/24/30/08/1076243008.db2.gz BNQAAHVIEOCPMR-HXUWFJFHSA-N 0 3 410.518 2.273 20 30 HEEDHN CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)[C@@H]1CC[N@H+](C)[C@@H](C)C1 ZINC000741709799 1076600492 /nfs/dbraw/zinc/60/04/92/1076600492.db2.gz XLWIGXNPCAEIBI-JZXOWHBKSA-N 0 3 420.579 2.225 20 30 HEEDHN CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)[C@@H]1CC[N@@H+](C)[C@@H](C)C1 ZINC000741709799 1076600497 /nfs/dbraw/zinc/60/04/97/1076600497.db2.gz XLWIGXNPCAEIBI-JZXOWHBKSA-N 0 3 420.579 2.225 20 30 HEEDHN C#CCN1CCC(C(=O)N[C@H]2CCCN(c3ccc(OC(F)F)cc3)C2=O)CC1 ZINC000741995426 1076711049 /nfs/dbraw/zinc/71/10/49/1076711049.db2.gz MVHLYPKJHZOSFG-SFHVURJKSA-N 0 3 405.445 2.245 20 30 HEEDHN C[C@@H](CC(=O)NCCCC[N@@H+]1CCC[C@@H](C)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742542960 1076850228 /nfs/dbraw/zinc/85/02/28/1076850228.db2.gz BICFWFHOQNMPDL-SJORKVTESA-N 0 3 420.579 2.132 20 30 HEEDHN C[C@@H](CC(=O)NCCCC[N@H+]1CCC[C@@H](C)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742542960 1076850229 /nfs/dbraw/zinc/85/02/29/1076850229.db2.gz BICFWFHOQNMPDL-SJORKVTESA-N 0 3 420.579 2.132 20 30 HEEDHN CCCC[N@@H+]1CCCC[C@@H]1CNC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742604767 1076855658 /nfs/dbraw/zinc/85/56/58/1076855658.db2.gz MCWRNITVYNCITP-IAGOWNOFSA-N 0 3 420.579 2.275 20 30 HEEDHN CCCC[N@H+]1CCCC[C@@H]1CNC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742604767 1076855659 /nfs/dbraw/zinc/85/56/59/1076855659.db2.gz MCWRNITVYNCITP-IAGOWNOFSA-N 0 3 420.579 2.275 20 30 HEEDHN C[C@@H](CC(=O)Nc1ccc(CC[NH+](C)C)cc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742630914 1076859248 /nfs/dbraw/zinc/85/92/48/1076859248.db2.gz LUFZJIZDSOWNKN-HNNXBMFYSA-N 0 3 414.531 2.247 20 30 HEEDHN CN(Cc1ccccc1)[C@H]1CCN(CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)C1 ZINC000743378087 1077044759 /nfs/dbraw/zinc/04/47/59/1077044759.db2.gz VSFYHVIVCUEDFW-URXFXBBRSA-N 0 3 417.513 2.489 20 30 HEEDHN CCOCCCNC(=O)C(C#N)C(=O)[C@H]1CCCN(c2ncnc3sccc32)C1 ZINC000744024493 1077298341 /nfs/dbraw/zinc/29/83/41/1077298341.db2.gz YPPLQCYAPNMBNB-GOEBONIOSA-N 0 3 415.519 2.159 20 30 HEEDHN C#CCN1CCC(C(=O)N(CCC(C)C)c2c(N)n(CCCC)c(=O)[nH]c2=O)CC1 ZINC000745363350 1077811943 /nfs/dbraw/zinc/81/19/43/1077811943.db2.gz QZIOWAIBVZFGPL-UHFFFAOYSA-N 0 3 417.554 2.056 20 30 HEEDHN C#CCCCCNC(=O)C(=O)Nc1c(C)cnn1[C@H]1CCN(Cc2ccccc2)C1 ZINC000772241941 1079782576 /nfs/dbraw/zinc/78/25/76/1079782576.db2.gz JEIJHLQSKFJINZ-FQEVSTJZSA-N 0 3 407.518 2.497 20 30 HEEDHN Cc1cncc(C=CC(=O)C(C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)c1 ZINC000772554170 1079960914 /nfs/dbraw/zinc/96/09/14/1079960914.db2.gz MGQXQJAMGVNWPF-BAABZTOOSA-N 0 3 408.370 2.430 20 30 HEEDHN N#CC(C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)[C@@H]1CCCCO1 ZINC000772555357 1079961590 /nfs/dbraw/zinc/96/15/90/1079961590.db2.gz WTRWTICMXLWCSJ-MSOLQXFVSA-N 0 3 419.503 2.078 20 30 HEEDHN N#CC(C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)[C@@H]1CCCCO1 ZINC000772555361 1079961791 /nfs/dbraw/zinc/96/17/91/1079961791.db2.gz WTRWTICMXLWCSJ-ROUUACIJSA-N 0 3 419.503 2.078 20 30 HEEDHN N#CC(C(=O)COc1ccc2ccc(=O)oc2c1)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787062802 1081002327 /nfs/dbraw/zinc/00/23/27/1081002327.db2.gz VAOQXZPPNAREEA-KRWDZBQOSA-N 0 3 421.365 2.105 20 30 HEEDHN N#CC(C(=O)Cc1ccn(-c2ccc(F)cc2)n1)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787062976 1081003476 /nfs/dbraw/zinc/00/34/76/1081003476.db2.gz JSMAWXMDVISRTJ-LJQANCHMSA-N 0 3 421.388 2.487 20 30 HEEDHN N#CC(C(=O)CCC(=O)N1CCN(c2ncccn2)CC1)c1ccc2ccccc2n1 ZINC000766238029 1076022426 /nfs/dbraw/zinc/02/24/26/1076022426.db2.gz OCKIHWCZRHEHIZ-GOSISDBHSA-N 0 3 414.469 2.330 20 30 HEEDHN CC(C)(C)OC(=O)CSCC(=O)C(C#N)c1nc(N)nc(Nc2ccccc2)n1 ZINC000741430864 1076522984 /nfs/dbraw/zinc/52/29/84/1076522984.db2.gz MUTBPVDXIPMVMT-ZDUSSCGKSA-N 0 3 414.491 2.449 20 30 HEEDHN C=CCN1CCC(NC(=O)C(=O)Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)c(F)c2)CC1 ZINC000743946248 1077276427 /nfs/dbraw/zinc/27/64/27/1077276427.db2.gz IHZRZMSTTVYGPZ-HZPDHXFCSA-N 0 3 418.513 2.144 20 30 HEEDHN C=CCN1CCC(NC(=O)C(=O)Nc2ccc(N3CCSCC3)c(C)c2)CC1 ZINC000743947245 1077277241 /nfs/dbraw/zinc/27/72/41/1077277241.db2.gz VPIVCZOERVXUII-UHFFFAOYSA-N 0 3 402.564 2.253 20 30 HEEDHN CCOCCCNC(=O)C(C#N)C(=O)[C@@H]1CCCN(c2ncnc3sccc32)C1 ZINC000744024492 1077298294 /nfs/dbraw/zinc/29/82/94/1077298294.db2.gz YPPLQCYAPNMBNB-GDBMZVCRSA-N 0 3 415.519 2.159 20 30 HEEDHN CC(C)NC(=O)C(C#N)C(=O)[C@@H]1CCCN(C(=O)N2CCc3sccc3C2)C1 ZINC000744033280 1077309508 /nfs/dbraw/zinc/30/95/08/1077309508.db2.gz OJZSXMNHQGBZIW-CVEARBPZSA-N 0 3 402.520 2.172 20 30 HEEDHN Cc1cc(F)ccc1-n1cc(C(=O)C(C#N)C(=O)Nc2ccc3c(c2)OCCO3)nn1 ZINC000767433163 1079861023 /nfs/dbraw/zinc/86/10/23/1079861023.db2.gz QYYUXDQATFKXCU-OAHLLOKOSA-N 0 3 421.388 2.447 20 30 HEEDHN C=C(Cl)CNC(=O)C(=O)Nc1cc(C)nn1[C@H]1CCN(Cc2ccccc2)C1 ZINC000772485435 1079901216 /nfs/dbraw/zinc/90/12/16/1079901216.db2.gz CUKMLTCPAFLAOE-KRWDZBQOSA-N 0 3 401.898 2.446 20 30 HEEDHN CCOc1ccccc1NC(=O)C(C#N)C(=O)c1cnn(CC(=O)NC2CCCC2)c1 ZINC000772550187 1079957563 /nfs/dbraw/zinc/95/75/63/1079957563.db2.gz DTEIHCMRKUBGPG-KRWDZBQOSA-N 0 3 423.473 2.302 20 30 HEEDHN Cc1cccc(CNC(=O)C(C#N)C(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]23)c1 ZINC000786540981 1080653131 /nfs/dbraw/zinc/65/31/31/1080653131.db2.gz NORTXOAHLRQMQZ-FPAYPSAMSA-N 0 3 414.531 2.046 20 30 HEEDHN N#CC(C(=O)COCCNC(=O)c1ccccc1)C(=O)NCc1cccc(Cl)c1 ZINC000786546905 1080678435 /nfs/dbraw/zinc/67/84/35/1080678435.db2.gz MPVCLAJIIVCTIS-GOSISDBHSA-N 0 3 413.861 2.112 20 30 HEEDHN N#CC(C(=O)Cc1ccn(-c2ccccc2)n1)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787056511 1080997796 /nfs/dbraw/zinc/99/77/96/1080997796.db2.gz NWHHZHXGJFTBQD-IBGZPJMESA-N 0 3 403.398 2.348 20 30 HEEDHN N#Cc1cc(N2CCN3C[C@H](Oc4cncnc4)C[C@@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001164749929 720802148 /nfs/dbraw/zinc/80/21/48/720802148.db2.gz UVAULAUWNUMHRN-IAGOWNOFSA-N 0 3 417.429 2.147 20 30 HEEDHN N#Cc1cc2c(nc1N1CC[C@H]3CN(Cc4cccnc4)CCO[C@@H]3C1)CCOC2 ZINC001164983329 722150512 /nfs/dbraw/zinc/15/05/12/722150512.db2.gz UFZGXQXMWFHWSL-PGRDOPGGSA-N 0 3 405.502 2.148 20 30 HEEDHN C=CCOc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)cc1OC ZINC000766332498 1078550089 /nfs/dbraw/zinc/55/00/89/1078550089.db2.gz CHZYEIABJXFUJE-LHUXKHBRSA-N 0 3 413.518 2.038 20 30 HEEDHN CC[C@H](C#N)Oc1cc(CNC(=O)NC[C@H](C)CN2CCN(C)CC2)ccc1OC ZINC000745819055 1078649044 /nfs/dbraw/zinc/64/90/44/1078649044.db2.gz ILKFQXRYSPJVFO-PKOBYXMFSA-N 0 3 417.554 2.059 20 30 HEEDHN CCOC(=O)c1ccc(NC(=O)C(C#N)C(=O)[C@@H](C)OC[C@H]2CCCCO2)cc1 ZINC000746415957 1078908358 /nfs/dbraw/zinc/90/83/58/1078908358.db2.gz ICJJCGFBFSVJNF-ZTFGCOKTSA-N 0 3 402.447 2.485 20 30 HEEDHN C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)O[C@H]1CCN(Cc2ccccc2)C1 ZINC000766367439 1078921897 /nfs/dbraw/zinc/92/18/97/1078921897.db2.gz WWPIIPSSGVKUSB-APWZRJJASA-N 0 3 413.499 2.043 20 30 HEEDHN COc1ccc(CN2CC[C@@H](N3CCN(c4cc(C#N)ccn4)CC3)CC2=O)cc1 ZINC001168944634 1079082357 /nfs/dbraw/zinc/08/23/57/1079082357.db2.gz PPQCVCYVWBDUKX-HXUWFJFHSA-N 0 3 405.502 2.275 20 30 HEEDHN CCOC(=O)[C@H]1CC[C@@H](N2CCC(NC(=O)Nc3ccc(C#N)cc3)CC2)CO1 ZINC001169421950 1079279778 /nfs/dbraw/zinc/27/97/78/1079279778.db2.gz PERKICKGMLWFAW-RTBURBONSA-N 0 3 400.479 2.255 20 30 HEEDHN C=C(C)CN1CCC(NC(=O)NC[C@H](O)c2cc(Cl)c3c(c2)OCCO3)CC1 ZINC000740051651 1076099481 /nfs/dbraw/zinc/09/94/81/1076099481.db2.gz VPCOQBZFWPRTPL-KRWDZBQOSA-N 0 3 409.914 2.484 20 30 HEEDHN CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)CCCC[NH+](C)C ZINC000740746748 1076231912 /nfs/dbraw/zinc/23/19/12/1076231912.db2.gz JZVVDVSDXJTBAK-QGZVFWFLSA-N 0 3 408.568 2.084 20 30 HEEDHN Cc1cncc(C=CC(=O)C(C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)c1 ZINC000772554175 1079960830 /nfs/dbraw/zinc/96/08/30/1079960830.db2.gz MGQXQJAMGVNWPF-PYLYLYNFSA-N 0 3 408.370 2.430 20 30 HEEDHN C=C(Br)CNC(=O)C(=O)NC[C@H](c1cccc(OC)c1)N(CC)CC ZINC000785619786 1080122331 /nfs/dbraw/zinc/12/23/31/1080122331.db2.gz KDVDTBZAAFMOLX-MRXNPFEDSA-N 0 3 412.328 2.219 20 30 HEEDHN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(CN2CCC(CO)CC2)cc1 ZINC000785709158 1080216954 /nfs/dbraw/zinc/21/69/54/1080216954.db2.gz IIRWDNSFORIQSH-QFIPXVFZSA-N 0 3 401.507 2.102 20 30 HEEDHN C[C@H](C(=O)C(C#N)C(=O)NCc1ccc(F)cc1F)n1nnc(-c2ccccc2)n1 ZINC000786565808 1080692288 /nfs/dbraw/zinc/69/22/88/1080692288.db2.gz YYZDUTWSBBHVFW-MLGOLLRUSA-N 0 3 410.384 2.205 20 30 HEEDHN CSc1nc(Cl)c(C=N[O-])c(-n2nc(CN(C)C(C)C)c3c2C[NH2+]CC3)n1 ZINC001164685299 719613015 /nfs/dbraw/zinc/61/30/15/719613015.db2.gz VBDWASBWHPIJGC-UHFFFAOYSA-N 0 3 409.947 2.332 20 30 HEEDHN N#Cc1cc2c(nc1N1CC[C@@H]3CN(Cc4cccnc4)CCO[C@H]3C1)CCOC2 ZINC001164983328 722150333 /nfs/dbraw/zinc/15/03/33/722150333.db2.gz UFZGXQXMWFHWSL-GCJKJVERSA-N 0 3 405.502 2.148 20 30 HEEDHN C#CCN1CCC(C(=O)NCc2ccc(Br)cc2N2CCOCC2)CC1 ZINC000771061874 1079121319 /nfs/dbraw/zinc/12/13/19/1079121319.db2.gz ALMZSFAWTVNGKU-UHFFFAOYSA-N 0 3 420.351 2.247 20 30 HEEDHN C#CCCNC(=O)C(=O)Nc1cccc(N2CCN(CCc3ccccc3)CC2)c1 ZINC000771203388 1079203511 /nfs/dbraw/zinc/20/35/11/1079203511.db2.gz RRGFRSVCAXJTBF-UHFFFAOYSA-N 0 3 404.514 2.129 20 30 HEEDHN C#CCNS(=O)(=O)c1ccc(C(=O)N(CCN2CCCC2)c2ccccc2)cc1 ZINC000739799421 1076076103 /nfs/dbraw/zinc/07/61/03/1076076103.db2.gz ATSXVSKMSWCLPD-UHFFFAOYSA-N 0 3 411.527 2.341 20 30 HEEDHN N#CC(C(=O)CCc1nc(-c2ccoc2)no1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000740535206 1076187850 /nfs/dbraw/zinc/18/78/50/1076187850.db2.gz KYGWCNYGHULOSI-AWEZNQCLSA-N 0 3 408.370 2.381 20 30 HEEDHN COc1ccc(NC(=O)C(C#N)C(=O)c2ccnc(N3CCCCC3)n2)cc1OC ZINC000740534304 1076187934 /nfs/dbraw/zinc/18/79/34/1076187934.db2.gz FYXDBXCSILZWTJ-OAHLLOKOSA-N 0 3 409.446 2.445 20 30 HEEDHN N#Cc1cc(S(N)(=O)=O)ccc1NCCCCN1CCN(c2ccccc2)CC1 ZINC000742394636 1076833863 /nfs/dbraw/zinc/83/38/63/1076833863.db2.gz WEMYHJPZFINNJG-UHFFFAOYSA-N 0 3 413.547 2.220 20 30 HEEDHN C[C@@H](CC(=O)NCCC[N@H+](C)C1CCCCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742519405 1076847231 /nfs/dbraw/zinc/84/72/31/1076847231.db2.gz QZDRNLSQIDHSGB-INIZCTEOSA-N 0 3 420.579 2.275 20 30 HEEDHN C[C@@H](CC(=O)NCCC[N@@H+](C)C1CCCCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742519405 1076847234 /nfs/dbraw/zinc/84/72/34/1076847234.db2.gz QZDRNLSQIDHSGB-INIZCTEOSA-N 0 3 420.579 2.275 20 30 HEEDHN CC[NH+](CC)CC1CCN(C(=O)C[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC000742595974 1076854648 /nfs/dbraw/zinc/85/46/48/1076854648.db2.gz NJQGTNRHHQGUTI-INIZCTEOSA-N 0 3 420.579 2.084 20 30 HEEDHN CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC[C@H](C[N@H+](C)CC)C1 ZINC000742911329 1076891088 /nfs/dbraw/zinc/89/10/88/1076891088.db2.gz OOFNSYICCOTKDW-AEFFLSMTSA-N 0 3 420.579 2.084 20 30 HEEDHN CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC[C@H](C[N@@H+](C)CC)C1 ZINC000742911329 1076891091 /nfs/dbraw/zinc/89/10/91/1076891091.db2.gz OOFNSYICCOTKDW-AEFFLSMTSA-N 0 3 420.579 2.084 20 30 HEEDHN COc1ccc(NC(=O)C(C#N)C(=O)c2cn(Cc3ccccn3)nn2)cc1Cl ZINC000744033361 1077309584 /nfs/dbraw/zinc/30/95/84/1077309584.db2.gz SMXQLDOHXWTKAD-AWEZNQCLSA-N 0 3 410.821 2.345 20 30 HEEDHN C=CCn1c(C)cc(C(=O)COC(=O)[C@H]2CC(=O)N(C[C@H]3CCCN3CC)C2)c1C ZINC000785652208 1080105258 /nfs/dbraw/zinc/10/52/58/1080105258.db2.gz IBPJXSPRUHVUMU-RBUKOAKNSA-N 0 3 415.534 2.350 20 30 HEEDHN CC[C@H](C)c1ccc(NC(=O)C(C#N)C(=O)c2cn(Cc3noc(C)n3)nn2)cc1 ZINC000786312698 1080557805 /nfs/dbraw/zinc/55/78/05/1080557805.db2.gz GWDYFHBGWAAFMV-BLLLJJGKSA-N 0 3 407.434 2.493 20 30 HEEDHN N#CC(C(=O)CCc1nc(-c2ccccn2)no1)C(=O)NCc1ccc(F)cc1F ZINC000786555903 1080684455 /nfs/dbraw/zinc/68/44/55/1080684455.db2.gz XMDKPEPAODWYSW-AWEZNQCLSA-N 0 3 411.368 2.368 20 30 HEEDHN N#CC(C(=O)NCc1ccc(F)cc1F)C(=O)C1CCN(C(=O)c2ccoc2)CC1 ZINC000786560395 1080687826 /nfs/dbraw/zinc/68/78/26/1080687826.db2.gz RQHGORAAPZSDIG-QGZVFWFLSA-N 0 3 415.396 2.435 20 30 HEEDHN N#CC(C(=O)COc1ccc2ccc(=O)oc2c1)C(=O)NCc1ccc(F)c(F)c1 ZINC000786572729 1080697463 /nfs/dbraw/zinc/69/74/63/1080697463.db2.gz RQSPXXWCSSPBJB-HNNXBMFYSA-N 0 3 412.348 2.475 20 30 HEEDHN CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000769161931 1080978965 /nfs/dbraw/zinc/97/89/65/1080978965.db2.gz BRIJMNHUHHKXEU-IBGZPJMESA-N 0 3 421.586 2.010 20 30 HEEDHN CNC(=O)CN1CCCC12CCN(c1nc(C#N)ccc1NC(=O)C(C)(C)C)CC2 ZINC001164687471 719732496 /nfs/dbraw/zinc/73/24/96/719732496.db2.gz XWSILYJBRBMOEA-UHFFFAOYSA-N 0 3 412.538 2.119 20 30 HEEDHN CC[C@H](C#N)Oc1cc(CNC(=O)NC[C@@H](C)CN2CCN(C)CC2)ccc1OC ZINC000745819052 1078648980 /nfs/dbraw/zinc/64/89/80/1078648980.db2.gz ILKFQXRYSPJVFO-IEBWSBKVSA-N 0 3 417.554 2.059 20 30 HEEDHN COC(=O)CC(C)(C)NCC(=O)Nc1c(C#N)c2c(n1C[C@H]1CCCO1)CCCC2 ZINC000770190305 1078753334 /nfs/dbraw/zinc/75/33/34/1078753334.db2.gz HXCFSRWPFLGPGE-OAHLLOKOSA-N 0 3 416.522 2.287 20 30 HEEDHN COC(=O)CC(C)(C)NCC(=O)Nc1c(C#N)c2c(n1C[C@@H]1CCCO1)CCCC2 ZINC000770190304 1078753563 /nfs/dbraw/zinc/75/35/63/1078753563.db2.gz HXCFSRWPFLGPGE-HNNXBMFYSA-N 0 3 416.522 2.287 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CC[C@@H](C[N@H+](C)CC3CC3)C2)ccc1F ZINC000746343644 1078867106 /nfs/dbraw/zinc/86/71/06/1078867106.db2.gz HVRINQNVRUHLJJ-INIZCTEOSA-N 0 3 409.527 2.094 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CC[C@@H](C[N@@H+](C)CC3CC3)C2)ccc1F ZINC000746343644 1078867109 /nfs/dbraw/zinc/86/71/09/1078867109.db2.gz HVRINQNVRUHLJJ-INIZCTEOSA-N 0 3 409.527 2.094 20 30 HEEDHN C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)O[C@H]1CCN(Cc2ccccc2)C1 ZINC000766367441 1078921968 /nfs/dbraw/zinc/92/19/68/1078921968.db2.gz WWPIIPSSGVKUSB-LPHOPBHVSA-N 0 3 413.499 2.043 20 30 HEEDHN COc1ccc(Cn2nc(C)c(CNCCNC(=O)C3N=CC=CC3=O)c2C)cc1 ZINC000766440300 1079005748 /nfs/dbraw/zinc/00/57/48/1079005748.db2.gz VJDMIXOXXGSDDC-DQRAZIAOSA-N 0 3 409.490 2.173 20 30 HEEDHN N#CC(C(=O)NC1CCCCC1)C(=O)[C@H]1CCCN(C(=O)COc2ccccc2)C1 ZINC000741430320 1076523712 /nfs/dbraw/zinc/52/37/12/1076523712.db2.gz KDUYUUFPTZZJIB-PXNSSMCTSA-N 0 3 411.502 2.462 20 30 HEEDHN CS(=O)(=O)[C@H]1CCCC1=NNC(=S)NC1CCN(Cc2ccccc2)CC1 ZINC000741454335 1076538710 /nfs/dbraw/zinc/53/87/10/1076538710.db2.gz AWHZFWWAUOWOLJ-SFHVURJKSA-N 0 3 408.593 2.068 20 30 HEEDHN CC[NH+](CC)[C@H](CNC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)CC(C)C ZINC000742668714 1076862787 /nfs/dbraw/zinc/86/27/87/1076862787.db2.gz AESYZJKZETZYRI-SJORKVTESA-N 0 3 422.595 2.376 20 30 HEEDHN CCOCCCNC(=O)C(C#N)C(=O)[C@@H]1CCCN(c2ncnc3sccc32)C1 ZINC000744024495 1077298251 /nfs/dbraw/zinc/29/82/51/1077298251.db2.gz YPPLQCYAPNMBNB-ZBFHGGJFSA-N 0 3 415.519 2.159 20 30 HEEDHN N#CC(C(=O)Nc1cccc2ccccc21)C(=O)C1CCC2(CC1)NC(=O)NC2=O ZINC000744029771 1077299196 /nfs/dbraw/zinc/29/91/96/1077299196.db2.gz WMHJGZRQWLDRNZ-RPYGNYITSA-N 0 3 404.426 2.256 20 30 HEEDHN Cc1nc(Cn2nnc(C(=O)C(C#N)C(=O)Nc3ccc(F)c(Cl)c3)c2C)no1 ZINC000786307211 1080555262 /nfs/dbraw/zinc/55/52/62/1080555262.db2.gz HOCXSBCTZIWROL-LLVKDONJSA-N 0 3 417.788 2.080 20 30 HEEDHN CCc1cccc(CC)c1NC(=O)C(C#N)C(=O)c1nnn(Cc2noc(C)n2)c1C ZINC000786313241 1080558600 /nfs/dbraw/zinc/55/86/00/1080558600.db2.gz QAFRIYHIQLQDGK-MRXNPFEDSA-N 0 3 421.461 2.412 20 30 HEEDHN Cc1cccc(CNC(=O)C(C#N)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]32)c1 ZINC000786540982 1080653182 /nfs/dbraw/zinc/65/31/82/1080653182.db2.gz NORTXOAHLRQMQZ-KCITZHQASA-N 0 3 414.531 2.046 20 30 HEEDHN N#CC(C(=O)NCc1ccc(F)cc1F)C(=O)C1CCN(C(=O)N2CCCC2)CC1 ZINC000786554291 1080682660 /nfs/dbraw/zinc/68/26/60/1080682660.db2.gz MDXBNOUIPDPBIV-KRWDZBQOSA-N 0 3 418.444 2.218 20 30 HEEDHN N#CC(C(=O)COc1ccc2c(c1)CCC(=O)N2)C(=O)NCc1ccc(F)cc1F ZINC000786563360 1080690086 /nfs/dbraw/zinc/69/00/86/1080690086.db2.gz LSFJNONVCUSFHS-INIZCTEOSA-N 0 3 413.380 2.254 20 30 HEEDHN CC1(C)CCC[C@@]2(C1)NC(=O)N(CC(=O)C(C#N)C(=O)NC1CCCCC1)C2=O ZINC000768762080 1080751600 /nfs/dbraw/zinc/75/16/00/1080751600.db2.gz DTVVLAQKEOILGP-VFNWGFHPSA-N 0 3 402.495 2.035 20 30 HEEDHN CC1(C)CCC[C@]2(C1)NC(=O)N(CC(=O)C(C#N)C(=O)NC1CCCCC1)C2=O ZINC000768762335 1080751802 /nfs/dbraw/zinc/75/18/02/1080751802.db2.gz DTVVLAQKEOILGP-YCRPNKLZSA-N 0 3 402.495 2.035 20 30 HEEDHN N#Cc1c[nH]c2ncnc(N3CCC4(CC3)COCCN(Cc3ccncc3)C4)c12 ZINC001164958938 722051640 /nfs/dbraw/zinc/05/16/40/722051640.db2.gz HZBVQODPCQRCPH-UHFFFAOYSA-N 0 3 403.490 2.344 20 30 HEEDHN N#Cc1cc2c(nc1N1CC[C@H]3CN(Cc4cccnc4)CCO[C@H]3C1)CCOC2 ZINC001164983327 722150451 /nfs/dbraw/zinc/15/04/51/722150451.db2.gz UFZGXQXMWFHWSL-AVRDEDQJSA-N 0 3 405.502 2.148 20 30 HEEDHN COc1ccccc1NC(=O)C(C#N)C(=O)c1cnn2cc(Br)cnc12 ZINC000770098711 1078722490 /nfs/dbraw/zinc/72/24/90/1078722490.db2.gz GYDHHVLQOYLXDS-NSHDSACASA-N 0 3 414.219 2.462 20 30 HEEDHN CN(C)S(=O)(=O)c1ccc(C(=O)C(C#N)C(=O)Nc2ccc(F)c(Cl)c2)cn1 ZINC000770846507 1079035374 /nfs/dbraw/zinc/03/53/74/1079035374.db2.gz KGRYQICPXUMLOH-GFCCVEGCSA-N 0 3 424.841 2.086 20 30 HEEDHN C=CCN1CCN(C)C2(CCN([C@H]3C[C@@H](C)N(C(=O)OC(C)(C)C)C3)CC2)C1=O ZINC001168861787 1079056501 /nfs/dbraw/zinc/05/65/01/1079056501.db2.gz ABFGBYZVMWAUSP-MSOLQXFVSA-N 0 3 406.571 2.179 20 30 HEEDHN CCOC(=O)[C@H]1CC[C@H](N2CCC(NC(=O)Nc3ccc(C#N)cc3)CC2)CO1 ZINC001169421949 1079279752 /nfs/dbraw/zinc/27/97/52/1079279752.db2.gz PERKICKGMLWFAW-RBUKOAKNSA-N 0 3 400.479 2.255 20 30 HEEDHN CC[C@H](C#N)Oc1cc(CNC(=O)N[C@H](C)CCN2CCN(C)CC2)ccc1OC ZINC000771321651 1079286240 /nfs/dbraw/zinc/28/62/40/1079286240.db2.gz ORSBUAABSCHBAK-IEBWSBKVSA-N 0 3 417.554 2.201 20 30 HEEDHN COc1cc(C#N)ccc1CN1CCC[C@@H](C(=O)NCCNC(=O)OC(C)(C)C)C1 ZINC000766896839 1079500645 /nfs/dbraw/zinc/50/06/45/1079500645.db2.gz XKMQGLPHMHKICR-GOSISDBHSA-N 0 3 416.522 2.420 20 30 HEEDHN C[C@H](CC(=O)Nc1ccccc1CN(C)C)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742532186 1076848207 /nfs/dbraw/zinc/84/82/07/1076848207.db2.gz UHGLDUUKVDIYRC-CQSZACIVSA-N 0 3 400.504 2.204 20 30 HEEDHN CN(Cc1ccccc1)[C@H]1CCN(CN2CC(=O)N(Cc3ccccc3C#N)C2=O)C1 ZINC000743376266 1077044580 /nfs/dbraw/zinc/04/45/80/1077044580.db2.gz KPBDYGJNGFFCBY-QFIPXVFZSA-N 0 3 417.513 2.486 20 30 HEEDHN CN(CCCC(=O)C(C#N)C(=O)Nc1ccccc1)C1=NS(=O)(=O)c2ccccc21 ZINC000744028912 1077299140 /nfs/dbraw/zinc/29/91/40/1077299140.db2.gz OEUWZJWAUKHJRP-KRWDZBQOSA-N 0 3 424.482 2.195 20 30 HEEDHN CC(C)NC(=O)C(C#N)C(=O)[C@H]1CCCN(C(=O)N2CCc3sccc3C2)C1 ZINC000744033292 1077309609 /nfs/dbraw/zinc/30/96/09/1077309609.db2.gz OJZSXMNHQGBZIW-JKSUJKDBSA-N 0 3 402.520 2.172 20 30 HEEDHN C#CCOc1ccc(C(=O)C(C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 ZINC000744035045 1077310539 /nfs/dbraw/zinc/31/05/39/1077310539.db2.gz NDFWEDCZSQYZHB-HNNXBMFYSA-N 0 3 421.365 2.339 20 30 HEEDHN C#CCN1CCC(C(=O)OCC(=O)Nc2cccc(CN3CCSCC3)c2)CC1 ZINC000772114291 1079715511 /nfs/dbraw/zinc/71/55/11/1079715511.db2.gz ZGRVDILCUHRIBH-UHFFFAOYSA-N 0 3 415.559 2.062 20 30 HEEDHN C#CCN1CCC(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3C(F)(F)F)C2)CC1 ZINC000767194695 1079729817 /nfs/dbraw/zinc/72/98/17/1079729817.db2.gz DHDMYRQXJJMLDD-QGZVFWFLSA-N 0 3 407.436 2.268 20 30 HEEDHN Cc1cc(F)ccc1-n1cc(C(=O)C(C#N)C(=O)Nc2ccc3c(c2)OCCO3)nn1 ZINC000767433160 1079861076 /nfs/dbraw/zinc/86/10/76/1079861076.db2.gz QYYUXDQATFKXCU-HNNXBMFYSA-N 0 3 421.388 2.447 20 30 HEEDHN C[C@@H](Sc1nnnn1C1CC1)C(=O)C(C#N)C(=O)NCc1cccc(Cl)c1 ZINC000786546129 1080677652 /nfs/dbraw/zinc/67/76/52/1080677652.db2.gz HCAAFYROCKCFRH-YGRLFVJLSA-N 0 3 404.883 2.167 20 30 HEEDHN C[C@H](C(=O)C(C#N)C(=O)NCc1ccc(F)cc1F)n1nnc(-c2ccccc2)n1 ZINC000786565809 1080692066 /nfs/dbraw/zinc/69/20/66/1080692066.db2.gz YYZDUTWSBBHVFW-WBMJQRKESA-N 0 3 410.384 2.205 20 30 HEEDHN N#CC(C(=O)COc1ccc2c(c1)CCC(=O)N2)C(=O)NCc1ccc(F)c(F)c1 ZINC000786572671 1080698263 /nfs/dbraw/zinc/69/82/63/1080698263.db2.gz QXNWNPFEPKHYGD-OAHLLOKOSA-N 0 3 413.380 2.254 20 30 HEEDHN C#CCNS(=O)(=O)c1cccc(C(=O)OCC2CCN(Cc3ccco3)CC2)c1 ZINC000772688644 1080831885 /nfs/dbraw/zinc/83/18/85/1080831885.db2.gz FTBKDDLRFBYDFL-UHFFFAOYSA-N 0 3 416.499 2.260 20 30 HEEDHN CC[C@H](NC(=O)C(C#N)C(=O)[C@H]1CCCN(S(=O)(=O)CC)C1)c1ccccc1 ZINC000787040727 1080962738 /nfs/dbraw/zinc/96/27/38/1080962738.db2.gz WUTXPLXMSFMIDB-KSZLIROESA-N 0 3 405.520 2.024 20 30 HEEDHN CC[C@@H](C#N)Oc1cccc(CNC(=O)NC[C@H](C)CN2CCN(CC)CC2)c1 ZINC000745819829 1078663899 /nfs/dbraw/zinc/66/38/99/1078663899.db2.gz FARNZESWDROGCC-ICSRJNTNSA-N 0 3 401.555 2.440 20 30 HEEDHN C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCN(Cc3cccc(C)c3)C2)cc1 ZINC001169149250 1079165757 /nfs/dbraw/zinc/16/57/57/1079165757.db2.gz IIBHNEKMHLDEAJ-FQEVSTJZSA-N 0 3 413.543 2.464 20 30 HEEDHN COc1cc(C#N)ccc1OCCON=C(N)c1ccccc1CN1CCC(O)CC1 ZINC000740872604 1076276419 /nfs/dbraw/zinc/27/64/19/1076276419.db2.gz WPNIWFQNCHKCTG-UHFFFAOYSA-N 0 3 424.501 2.449 20 30 HEEDHN N#CC(C(=O)Nc1ccccn1)C(=O)[C@H]1CCCN(C(=O)COc2ccccc2)C1 ZINC000741430456 1076523336 /nfs/dbraw/zinc/52/33/36/1076523336.db2.gz LBRLSUMTJKSMBV-FUHWJXTLSA-N 0 3 406.442 2.047 20 30 HEEDHN C=CCn1c2nn(CN3CC[C@H](N4CC=CC4)C3)c(=S)n2c2ccccc2c1=O ZINC000742164094 1076760523 /nfs/dbraw/zinc/76/05/23/1076760523.db2.gz XOUNJIKMJFQCEX-INIZCTEOSA-N 0 3 408.531 2.270 20 30 HEEDHN C[C@H](CC(=O)NCCCC[NH+]1CCC(C)CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742543626 1076850416 /nfs/dbraw/zinc/85/04/16/1076850416.db2.gz IWSCGPXQUWCSMU-QGZVFWFLSA-N 0 3 420.579 2.132 20 30 HEEDHN C[C@H](CC(=O)NCCCC[N@@H+]1CCCC[C@@H]1C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742545134 1076850557 /nfs/dbraw/zinc/85/05/57/1076850557.db2.gz VXJUCCBABYBGNV-SJORKVTESA-N 0 3 420.579 2.275 20 30 HEEDHN C[C@H](CC(=O)NCCCC[N@H+]1CCCC[C@@H]1C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742545134 1076850558 /nfs/dbraw/zinc/85/05/58/1076850558.db2.gz VXJUCCBABYBGNV-SJORKVTESA-N 0 3 420.579 2.275 20 30 HEEDHN CC[NH+](CC)CCC[C@H](C)NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742567326 1076854135 /nfs/dbraw/zinc/85/41/35/1076854135.db2.gz NGPKCNOOSNPBNX-JKSUJKDBSA-N 0 3 408.568 2.130 20 30 HEEDHN CN(Cc1ccccc1)[C@H]1CCN(CN2CC(=O)N(Cc3ccc(C#N)cc3)C2=O)C1 ZINC000743377348 1077045127 /nfs/dbraw/zinc/04/51/27/1077045127.db2.gz LNHCTGLSPRJAIK-QFIPXVFZSA-N 0 3 417.513 2.486 20 30 HEEDHN C[C@H](C(=O)C(C#N)C(=O)Nc1ccc2c(c1)OCCO2)n1nnc(-c2ccccc2)n1 ZINC000744031831 1077299413 /nfs/dbraw/zinc/29/94/13/1077299413.db2.gz PRIXWCKTABNRFO-CJNGLKHVSA-N 0 3 418.413 2.020 20 30 HEEDHN COc1ccc(NC(=O)C(C#N)C(=O)[C@@H](C)n2nnc(-c3ccccc3)n2)cc1OC ZINC000744032709 1077309273 /nfs/dbraw/zinc/30/92/73/1077309273.db2.gz NGUUPXRHMTUCDL-CJNGLKHVSA-N 0 3 420.429 2.266 20 30 HEEDHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Nc1ccc(N2CCOCC2)cn1 ZINC000772384527 1079856689 /nfs/dbraw/zinc/85/66/89/1079856689.db2.gz GCBUHPVJVPPOPK-UHFFFAOYSA-N 0 3 408.506 2.386 20 30 HEEDHN CCOC(=O)c1ccc(NC(=O)C(C#N)C(=O)c2cc(OC(F)F)n(C)n2)cc1 ZINC000767960502 1080252620 /nfs/dbraw/zinc/25/26/20/1080252620.db2.gz RSGDRTRCGYLZIU-LBPRGKRZSA-N 0 3 406.345 2.159 20 30 HEEDHN C[C@H](C(=O)C(C#N)C(=O)NCc1ccc(F)c(F)c1)n1nnc(-c2ccccc2)n1 ZINC000786572412 1080698574 /nfs/dbraw/zinc/69/85/74/1080698574.db2.gz PJEHWPOOLJHQPT-IUODEOHRSA-N 0 3 410.384 2.205 20 30 HEEDHN CN(C)C(=O)c1ccc(NC(=O)C(C#N)C(=O)c2cnn(CC(F)(F)F)c2)cc1 ZINC000786928835 1080897536 /nfs/dbraw/zinc/89/75/36/1080897536.db2.gz GIZSUPKPTRXFPF-AWEZNQCLSA-N 0 3 407.352 2.108 20 30 HEEDHN C[C@H](NC(=O)C(C#N)C(=O)Cn1cnc([N+](=O)[O-])n1)c1ccc(Cl)cc1Cl ZINC000787051793 1080972619 /nfs/dbraw/zinc/97/26/19/1080972619.db2.gz JHGZFVAGUUGATJ-KWQFWETISA-N 0 3 411.205 2.079 20 30 HEEDHN N#CC(C(=O)CCc1nc(-c2ccoc2)no1)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787056551 1080997656 /nfs/dbraw/zinc/99/76/56/1080997656.db2.gz OWJQIDQQPIVMHX-HNNXBMFYSA-N 0 3 409.358 2.196 20 30 HEEDHN Cc1c(CC(=O)C(C#N)C(=O)NCc2ccc([N+](=O)[O-])cc2)nnn1-c1ccccc1 ZINC000787056400 1080998337 /nfs/dbraw/zinc/99/83/37/1080998337.db2.gz NHUKUYVYKGCZOG-GOSISDBHSA-N 0 3 418.413 2.052 20 30 HEEDHN COC(=O)[C@@H]1CNCCN1C(F)(F)c1cc(-c2cccc(C#N)c2)nnc1Cl ZINC001164633144 719138361 /nfs/dbraw/zinc/13/83/61/719138361.db2.gz RLWCQEZQKKFXQO-HNNXBMFYSA-N 0 3 407.808 2.165 20 30 HEEDHN CC[C@@H](C#N)Oc1cc(CNC(=O)NC[C@H](C)CN2CCN(C)CC2)ccc1OC ZINC000745819051 1078648895 /nfs/dbraw/zinc/64/88/95/1078648895.db2.gz ILKFQXRYSPJVFO-HKUYNNGSSA-N 0 3 417.554 2.059 20 30 HEEDHN C[C@@H](NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(OCC#N)cc1 ZINC000769927475 1078661894 /nfs/dbraw/zinc/66/18/94/1078661894.db2.gz YJMDSRLAXXDXHJ-QGZVFWFLSA-N 0 3 415.515 2.461 20 30 HEEDHN CC[C@H](C#N)Oc1cccc(CNC(=O)NC[C@H](C)CN2CCN(CC)CC2)c1 ZINC000745819828 1078663935 /nfs/dbraw/zinc/66/39/35/1078663935.db2.gz FARNZESWDROGCC-AZUAARDMSA-N 0 3 401.555 2.440 20 30 HEEDHN CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC[C@@H]1CCC[N@H+](CC)C1 ZINC000746339579 1078866195 /nfs/dbraw/zinc/86/61/95/1078866195.db2.gz PDJGTWBUZKMHTL-WMZOPIPTSA-N 0 3 420.579 2.132 20 30 HEEDHN CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC[C@@H]1CCC[N@@H+](CC)C1 ZINC000746339579 1078866196 /nfs/dbraw/zinc/86/61/96/1078866196.db2.gz PDJGTWBUZKMHTL-WMZOPIPTSA-N 0 3 420.579 2.132 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CC[C@H](C[N@H+](C)CC3CC3)C2)ccc1F ZINC000746343647 1078867070 /nfs/dbraw/zinc/86/70/70/1078867070.db2.gz HVRINQNVRUHLJJ-MRXNPFEDSA-N 0 3 409.527 2.094 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CC[C@H](C[N@@H+](C)CC3CC3)C2)ccc1F ZINC000746343647 1078867072 /nfs/dbraw/zinc/86/70/72/1078867072.db2.gz HVRINQNVRUHLJJ-MRXNPFEDSA-N 0 3 409.527 2.094 20 30 HEEDHN C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)O[C@H]1CCN(Cc2ccccc2)C1 ZINC000766366473 1078921120 /nfs/dbraw/zinc/92/11/20/1078921120.db2.gz PDIJCVZKXAEBQW-APWZRJJASA-N 0 3 413.499 2.043 20 30 HEEDHN N#C[C@H]1COCCN1CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000746479250 1079033017 /nfs/dbraw/zinc/03/30/17/1079033017.db2.gz XGRPNXDNPLFBQS-QHCPKHFHSA-N 0 3 419.529 2.172 20 30 HEEDHN C=CCN1CCN(C)C2(CCN([C@@H]3CCCN(C(=O)c4ccccc4)C3)CC2)C1=O ZINC001169774442 1079395092 /nfs/dbraw/zinc/39/50/92/1079395092.db2.gz XAZKJOQRYAEXNO-OAQYLSRUSA-N 0 3 410.562 2.086 20 30 HEEDHN C#CCN1CCC(C(=O)Nc2cc(Br)ccc2N2CCN(C)CC2)CC1 ZINC000742394130 1076833694 /nfs/dbraw/zinc/83/36/94/1076833694.db2.gz VQHCXPVHXNOLCB-UHFFFAOYSA-N 0 3 419.367 2.485 20 30 HEEDHN C[C@H](CC(=O)NCC1([NH+](C)C)CCCCCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742485221 1076846629 /nfs/dbraw/zinc/84/66/29/1076846629.db2.gz BOVONFWEBIUVBY-MRXNPFEDSA-N 0 3 420.579 2.275 20 30 HEEDHN COc1ccc(NC(=O)C(C#N)C(=O)[C@@H](C)n2nnc(-c3ccccc3)n2)cc1OC ZINC000744032711 1077309231 /nfs/dbraw/zinc/30/92/31/1077309231.db2.gz NGUUPXRHMTUCDL-CZUORRHYSA-N 0 3 420.429 2.266 20 30 HEEDHN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccc(CN2CCC(CO)CC2)cc1 ZINC000785715689 1080224846 /nfs/dbraw/zinc/22/48/46/1080224846.db2.gz VZHIJAJDTYNIFB-HXOBKFHXSA-N 0 3 415.534 2.491 20 30 HEEDHN C[C@H](Sc1nnnn1C1CC1)C(=O)C(C#N)C(=O)NCc1cccc(Cl)c1 ZINC000786546127 1080677756 /nfs/dbraw/zinc/67/77/56/1080677756.db2.gz HCAAFYROCKCFRH-IINYFYTJSA-N 0 3 404.883 2.167 20 30 HEEDHN COC(=O)c1ccc(C(=O)C(C#N)C(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1F ZINC000768765773 1080753350 /nfs/dbraw/zinc/75/33/50/1080753350.db2.gz OUDMZEUFRWAZHV-INIZCTEOSA-N 0 3 411.389 2.275 20 30 HEEDHN C#CCNC(=O)C1CCN(Cc2cn(C)nc2-c2ccc3c(c2)OCCCO3)CC1 ZINC000769022821 1080886790 /nfs/dbraw/zinc/88/67/90/1080886790.db2.gz VWFKLRLYZDHLHL-UHFFFAOYSA-N 0 3 408.502 2.210 20 30 HEEDHN CN(C)C(=O)c1ccc(NC(=O)C(C#N)C(=O)c2cnn(CC(F)(F)F)c2)cc1 ZINC000786928837 1080897551 /nfs/dbraw/zinc/89/75/51/1080897551.db2.gz GIZSUPKPTRXFPF-CQSZACIVSA-N 0 3 407.352 2.108 20 30 HEEDHN CC[C@@H](NC(=O)C(C#N)C(=O)C1CCN(S(=O)(=O)CC)CC1)c1ccccc1 ZINC000787033384 1080957955 /nfs/dbraw/zinc/95/79/55/1080957955.db2.gz UYHXQQWTHYTGSE-ZWKOTPCHSA-N 0 3 405.520 2.024 20 30 HEEDHN Cn1cc(CN2CC[C@H]3CN(c4ccc(C5(C#N)CCOCC5)cn4)C[C@H]3C2)cn1 ZINC001164761329 721187529 /nfs/dbraw/zinc/18/75/29/721187529.db2.gz AOJVBXYOGILAJL-VQTJNVASSA-N 0 3 406.534 2.345 20 30 HEEDHN C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)O[C@@H]1CCN(Cc2ccccc2)C1 ZINC000766350765 1078901284 /nfs/dbraw/zinc/90/12/84/1078901284.db2.gz PDIJCVZKXAEBQW-QFBILLFUSA-N 0 3 413.499 2.043 20 30 HEEDHN N#CC(C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1nnc2n1CCCCC2 ZINC000746416763 1078909311 /nfs/dbraw/zinc/90/93/11/1078909311.db2.gz VAAKDUCOCRBRIM-MRXNPFEDSA-N 0 3 410.434 2.239 20 30 HEEDHN CCOC(=O)Nc1ccc(NC(=O)N[C@@H](C)CCN2CCN(C)CC2)cc1C#N ZINC000771180042 1079211741 /nfs/dbraw/zinc/21/17/41/1079211741.db2.gz HMCVVZVWFWVTNZ-HNNXBMFYSA-N 0 3 402.499 2.274 20 30 HEEDHN C#CCNc1nc(NC[C@H](O)c2ccccc2)nc(NC[C@@H](O)c2ccccc2)n1 ZINC000804321070 1079256969 /nfs/dbraw/zinc/25/69/69/1079256969.db2.gz CZEPDMSFRFWJAK-KDURUIRLSA-N 0 3 404.474 2.208 20 30 HEEDHN COc1ccc(C)cc1[C@@]1(C)NC(=O)N(CC(=O)C(C#N)c2nc(C)cs2)C1=O ZINC000771564903 1079387289 /nfs/dbraw/zinc/38/72/89/1079387289.db2.gz DXGYMOTVAHRXOD-ZUOKHONESA-N 0 3 412.471 2.412 20 30 HEEDHN COc1ccc(NC(=O)C(C#N)C(=O)c2ccnc(N3CCCCC3)n2)cc1OC ZINC000740534302 1076187817 /nfs/dbraw/zinc/18/78/17/1076187817.db2.gz FYXDBXCSILZWTJ-HNNXBMFYSA-N 0 3 409.446 2.445 20 30 HEEDHN C#Cc1cccc(NC(=O)CNC(=O)CCN2CCN(c3cccc(C)c3)CC2)c1 ZINC000742245464 1076805232 /nfs/dbraw/zinc/80/52/32/1076805232.db2.gz KCTPUYZSPJNGJC-UHFFFAOYSA-N 0 3 404.514 2.243 20 30 HEEDHN CN(Cc1ccccc1)[C@H]1CCN(CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)C1 ZINC000743378089 1077044714 /nfs/dbraw/zinc/04/47/14/1077044714.db2.gz VSFYHVIVCUEDFW-XUZZJYLKSA-N 0 3 417.513 2.489 20 30 HEEDHN COc1ccc(NC(=O)C(C#N)C(=O)[C@H](C)n2nnc(-c3ccccc3)n2)cc1OC ZINC000744032712 1077309194 /nfs/dbraw/zinc/30/91/94/1077309194.db2.gz NGUUPXRHMTUCDL-XJKSGUPXSA-N 0 3 420.429 2.266 20 30 HEEDHN C#CCN1CCC(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)CC1 ZINC000745363349 1077811954 /nfs/dbraw/zinc/81/19/54/1077811954.db2.gz QXWQNIFJLLKTJA-UHFFFAOYSA-N 0 3 407.536 2.009 20 30 HEEDHN C#CCCCCNC(=O)C(=O)Nc1c(C)cnn1[C@@H]1CCN(Cc2ccccc2)C1 ZINC000772241944 1079782227 /nfs/dbraw/zinc/78/22/27/1079782227.db2.gz JEIJHLQSKFJINZ-HXUWFJFHSA-N 0 3 407.518 2.497 20 30 HEEDHN C#CCCCCNC(=O)C(=O)Nc1cc(C)nn1[C@H]1CCN(Cc2ccccc2)C1 ZINC000772483852 1079899875 /nfs/dbraw/zinc/89/98/75/1079899875.db2.gz LXILKDZKPLARNX-FQEVSTJZSA-N 0 3 407.518 2.497 20 30 HEEDHN C=CCn1c(C)cc(C(=O)COC(=O)[C@@H]2CC(=O)N(C[C@H]3CCCN3CC)C2)c1C ZINC000785652210 1080104686 /nfs/dbraw/zinc/10/46/86/1080104686.db2.gz IBPJXSPRUHVUMU-RTBURBONSA-N 0 3 415.534 2.350 20 30 HEEDHN N#CC(C(=O)Cc1csc(N2CCCC2=O)n1)C(=O)NCc1cccc(Cl)c1 ZINC000786533601 1080650528 /nfs/dbraw/zinc/65/05/28/1080650528.db2.gz GLGXPYAHEUFEQM-OAHLLOKOSA-N 0 3 416.890 2.491 20 30 HEEDHN C[C@@H](C(=O)C(C#N)C(=O)NCc1ccc(F)c(F)c1)n1nnc(-c2ccccc2)n1 ZINC000786572415 1080698561 /nfs/dbraw/zinc/69/85/61/1080698561.db2.gz PJEHWPOOLJHQPT-WFASDCNBSA-N 0 3 410.384 2.205 20 30 HEEDHN N#CC(C(=O)Cc1ccn(-c2ccccc2)n1)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787056513 1080997636 /nfs/dbraw/zinc/99/76/36/1080997636.db2.gz NWHHZHXGJFTBQD-LJQANCHMSA-N 0 3 403.398 2.348 20 30 HEEDHN Cn1cc(CN2CC[C@H]3CN(c4ccc(C5(C#N)CCOCC5)cn4)C[C@@H]3C2)cn1 ZINC001164761327 721185603 /nfs/dbraw/zinc/18/56/03/721185603.db2.gz AOJVBXYOGILAJL-PMACEKPBSA-N 0 3 406.534 2.345 20 30 HEEDHN CC(C)[NH+](CCCNC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(C)C ZINC000746343529 1078867713 /nfs/dbraw/zinc/86/77/13/1078867713.db2.gz FTXKEYORLYNNLT-MRXNPFEDSA-N 0 3 408.568 2.129 20 30 HEEDHN C#CCN(CC)C(=O)C(=O)Nc1cccc(N2CCN(CCc3ccccc3)CC2)c1 ZINC000771188985 1079214145 /nfs/dbraw/zinc/21/41/45/1079214145.db2.gz ARUBPJUIFONCOH-UHFFFAOYSA-N 0 3 418.541 2.472 20 30 HEEDHN COc1cc(Cl)c(C)cc1NC(=O)C(C#N)C(=O)CCn1cc([N+](=O)[O-])cn1 ZINC000741111325 1076363672 /nfs/dbraw/zinc/36/36/72/1076363672.db2.gz KJADRTLGDRZSJL-LBPRGKRZSA-N 0 3 405.798 2.499 20 30 HEEDHN N#CC(C(=O)Nc1ccccn1)C(=O)[C@@H]1CCCN(C(=O)COc2ccccc2)C1 ZINC000741430453 1076523396 /nfs/dbraw/zinc/52/33/96/1076523396.db2.gz LBRLSUMTJKSMBV-AEFFLSMTSA-N 0 3 406.442 2.047 20 30 HEEDHN C[C@H](CC(=O)NCCCC[N@@H+]1CCC[C@@H](C)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742542958 1076850221 /nfs/dbraw/zinc/85/02/21/1076850221.db2.gz BICFWFHOQNMPDL-IAGOWNOFSA-N 0 3 420.579 2.132 20 30 HEEDHN C[C@H](CC(=O)NCCCC[N@H+]1CCC[C@@H](C)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742542958 1076850222 /nfs/dbraw/zinc/85/02/22/1076850222.db2.gz BICFWFHOQNMPDL-IAGOWNOFSA-N 0 3 420.579 2.132 20 30 HEEDHN CC[NH+](CC)CC1CCN(C(=O)C[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC000742595976 1076854682 /nfs/dbraw/zinc/85/46/82/1076854682.db2.gz NJQGTNRHHQGUTI-MRXNPFEDSA-N 0 3 420.579 2.084 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3C(C)C)ccc1F ZINC000744748953 1077567405 /nfs/dbraw/zinc/56/74/05/1077567405.db2.gz PLEXPPMBJQEEMW-SJORKVTESA-N 0 3 409.527 2.377 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CC[C@H]3CC[C@@H](C2)[N@H+]3C(C)C)ccc1F ZINC000744748953 1077567412 /nfs/dbraw/zinc/56/74/12/1077567412.db2.gz PLEXPPMBJQEEMW-SJORKVTESA-N 0 3 409.527 2.377 20 30 HEEDHN C=C(Cl)CNC(=O)C(=O)Nc1c(C)cnn1[C@@H]1CCN(Cc2ccccc2)C1 ZINC000772226534 1079749955 /nfs/dbraw/zinc/74/99/55/1079749955.db2.gz ADXTXKBRILAPLJ-QGZVFWFLSA-N 0 3 401.898 2.446 20 30 HEEDHN C=CCn1c(C)cc(C(=O)COC(=O)[C@@H]2CC(=O)N(C[C@@H]3CCCN3CC)C2)c1C ZINC000785652204 1080104844 /nfs/dbraw/zinc/10/48/44/1080104844.db2.gz IBPJXSPRUHVUMU-MOPGFXCFSA-N 0 3 415.534 2.350 20 30 HEEDHN CC1(C)CCC[C@@]2(C1)NC(=O)N(CC(=O)C(C#N)C(=O)NC1CCCCC1)C2=O ZINC000768762078 1080751559 /nfs/dbraw/zinc/75/15/59/1080751559.db2.gz DTVVLAQKEOILGP-BTYIYWSLSA-N 0 3 402.495 2.035 20 30 HEEDHN CC(C)(C)OC(=O)N1CC(CC(=O)C(C#N)C(=O)NCc2ccc([N+](=O)[O-])cc2)C1 ZINC000787053305 1080970733 /nfs/dbraw/zinc/97/07/33/1080970733.db2.gz QGHJQTQCKZYSAL-MRXNPFEDSA-N 0 3 416.434 2.177 20 30 HEEDHN CCSc1cccc(C=c2sc(=C(C#N)C#N)n(C3CCN(C)CC3)c2=O)c1 ZINC000769886134 1078643838 /nfs/dbraw/zinc/64/38/38/1078643838.db2.gz JUIPMGUTGUELEV-UHFFFAOYSA-N 0 3 410.568 2.315 20 30 HEEDHN C[C@H](OC[C@H]1CCCCO1)C(=O)C(C#N)C(=O)Nc1ccc(C(=O)N(C)C)cc1 ZINC000746417536 1078914624 /nfs/dbraw/zinc/91/46/24/1078914624.db2.gz ZRMJNKISMDRTFA-BMGDILEWSA-N 0 3 401.463 2.010 20 30 HEEDHN C=CCN1CCN(C)C2(CCN([C@@H]3C[C@@H](C)N(C(=O)OC(C)(C)C)C3)CC2)C1=O ZINC001168861788 1079056462 /nfs/dbraw/zinc/05/64/62/1079056462.db2.gz ABFGBYZVMWAUSP-QZTJIDSGSA-N 0 3 406.571 2.179 20 30 HEEDHN C=CCNc1ncc(C(=O)NCc2ccc(C(=O)NCCN3CCCC3)cc2)s1 ZINC000771010299 1079103117 /nfs/dbraw/zinc/10/31/17/1079103117.db2.gz VPWNXOPAMMXUKS-UHFFFAOYSA-N 0 3 413.547 2.497 20 30 HEEDHN C=CCN1CCC(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(F)c(Cl)c3)C2=O)CC1 ZINC000771162396 1079177095 /nfs/dbraw/zinc/17/70/95/1079177095.db2.gz SMHLFGJEFWTHGD-FQEVSTJZSA-N 0 3 422.888 2.013 20 30 HEEDHN COc1ccc(C(=O)C(C#N)C(=O)Nc2ccc(C(=O)N(C)C)cc2)nc1Cl ZINC000766840823 1079431405 /nfs/dbraw/zinc/43/14/05/1079431405.db2.gz JNKJVWMZMHELTB-CYBMUJFWSA-N 0 3 400.822 2.407 20 30 HEEDHN C=C(C)CN1CCC(NC(=O)NC[C@@H](O)c2cc(Cl)c3c(c2)OCCO3)CC1 ZINC000740051652 1076099364 /nfs/dbraw/zinc/09/93/64/1076099364.db2.gz VPCOQBZFWPRTPL-QGZVFWFLSA-N 0 3 409.914 2.484 20 30 HEEDHN C[C@H](CC(=O)NCCC[N@H+](C)C1CCCCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742519406 1076847262 /nfs/dbraw/zinc/84/72/62/1076847262.db2.gz QZDRNLSQIDHSGB-MRXNPFEDSA-N 0 3 420.579 2.275 20 30 HEEDHN C[C@H](CC(=O)NCCC[N@@H+](C)C1CCCCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742519406 1076847264 /nfs/dbraw/zinc/84/72/64/1076847264.db2.gz QZDRNLSQIDHSGB-MRXNPFEDSA-N 0 3 420.579 2.275 20 30 HEEDHN C#CCOc1ccc(F)cc1NC(=O)C(=O)N(CCN(C)C)Cc1ccc(C#N)cc1 ZINC000743890423 1077200285 /nfs/dbraw/zinc/20/02/85/1077200285.db2.gz XLZSGNLEZRWBNB-UHFFFAOYSA-N 0 3 422.460 2.238 20 30 HEEDHN N#CC1(NC(=O)COC(=O)c2ccc(CN3CCC(CO)CC3)cc2)CCCCC1 ZINC000785710397 1080217624 /nfs/dbraw/zinc/21/76/24/1080217624.db2.gz QKUMNSJDIXIJOT-UHFFFAOYSA-N 0 3 413.518 2.390 20 30 HEEDHN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc(CN2CCC(CO)CC2)cc1 ZINC000785715694 1080224957 /nfs/dbraw/zinc/22/49/57/1080224957.db2.gz VZHIJAJDTYNIFB-SBUREZEXSA-N 0 3 415.534 2.491 20 30 HEEDHN CC[C@@H](C)c1ccc(NC(=O)C(C#N)C(=O)c2cn(Cc3noc(C)n3)nn2)cc1 ZINC000786312704 1080557555 /nfs/dbraw/zinc/55/75/55/1080557555.db2.gz GWDYFHBGWAAFMV-WBMJQRKESA-N 0 3 407.434 2.493 20 30 HEEDHN COC(=O)c1ccc(C(=O)C(C#N)C(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1F ZINC000768765788 1080753557 /nfs/dbraw/zinc/75/35/57/1080753557.db2.gz OUDMZEUFRWAZHV-MRXNPFEDSA-N 0 3 411.389 2.275 20 30 HEEDHN N#CC(C(=O)CCCn1c(=O)oc2ccccc21)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787059859 1081001450 /nfs/dbraw/zinc/00/14/50/1081001450.db2.gz OZZJUCOTZGGVDS-INIZCTEOSA-N 0 3 422.397 2.308 20 30 HEEDHN Cn1cc(CN2CC[C@@H]3CN(c4ccc(C5(C#N)CCOCC5)cn4)C[C@H]3C2)cn1 ZINC001164761330 721187431 /nfs/dbraw/zinc/18/74/31/721187431.db2.gz AOJVBXYOGILAJL-WOJBJXKFSA-N 0 3 406.534 2.345 20 30 HEEDHN C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)O[C@@H]1CCN(Cc2ccccc2)C1 ZINC000766350773 1078901155 /nfs/dbraw/zinc/90/11/55/1078901155.db2.gz PDIJCVZKXAEBQW-VQIMIIECSA-N 0 3 413.499 2.043 20 30 HEEDHN CCOC(=O)[C@@H]1CC[C@H](N2CCC(NC(=O)Nc3ccc(C#N)cc3)CC2)CO1 ZINC001169421948 1079279937 /nfs/dbraw/zinc/27/99/37/1079279937.db2.gz PERKICKGMLWFAW-OALUTQOASA-N 0 3 400.479 2.255 20 30 HEEDHN NCc1ccc2c(n1)N(c1ccccc1COC(=O)ON1C(=O)CCC1=O)CCC2 ZINC001169592629 1079337089 /nfs/dbraw/zinc/33/70/89/1079337089.db2.gz YNDYDCWJYAVWPY-UHFFFAOYSA-N 0 3 410.430 2.342 20 30 HEEDHN CSC=CC(=O)C(C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000771578083 1079378576 /nfs/dbraw/zinc/37/85/76/1079378576.db2.gz JNDZXRGSXZTTLB-CLOOOTJHSA-N 0 3 407.517 2.385 20 30 HEEDHN C#CCN1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)CC1 ZINC000737700472 1075920677 /nfs/dbraw/zinc/92/06/77/1075920677.db2.gz ONNJLBZXYZEANN-QHCPKHFHSA-N 0 3 403.526 2.376 20 30 HEEDHN C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CN2CCCN(Cc3ccccc3)CC2)C1=O ZINC000738025769 1075952812 /nfs/dbraw/zinc/95/28/12/1075952812.db2.gz ZLVZDLXYOSPWRB-DEOSSOPVSA-N 0 3 417.513 2.491 20 30 HEEDHN C#CCN1CCC(C(=O)N[C@@H]2CCCN(c3ccc(OC(F)F)cc3)C2=O)CC1 ZINC000741995425 1076711080 /nfs/dbraw/zinc/71/10/80/1076711080.db2.gz MVHLYPKJHZOSFG-GOSISDBHSA-N 0 3 405.445 2.245 20 30 HEEDHN CN(CCC#N)c1ccc(CNCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000742696743 1076868209 /nfs/dbraw/zinc/86/82/09/1076868209.db2.gz JZDWMIFGOZYRLU-UHFFFAOYSA-N 0 3 417.491 2.013 20 30 HEEDHN C=CCN1CCC(NC(=O)C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)cc2)CC1 ZINC000743946563 1077229605 /nfs/dbraw/zinc/22/96/05/1077229605.db2.gz LMXNIBXAQRMFIR-IRXDYDNUSA-N 0 3 400.523 2.005 20 30 HEEDHN C[C@@H](C(=O)C(C#N)C(=O)Nc1ccc2c(c1)OCCO2)n1nnc(-c2ccccc2)n1 ZINC000744031829 1077299210 /nfs/dbraw/zinc/29/92/10/1077299210.db2.gz PRIXWCKTABNRFO-BBRMVZONSA-N 0 3 418.413 2.020 20 30 HEEDHN CN(CC(=O)C(C#N)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccccc1 ZINC000772640512 1080000140 /nfs/dbraw/zinc/00/01/40/1080000140.db2.gz MQFJRPKGGUCJNN-CQSZACIVSA-N 0 3 410.386 2.150 20 30 HEEDHN N#Cc1ccc(CNC(=O)COC(=O)c2ccc(CN3CCC(CO)CC3)cc2)cc1 ZINC000785713603 1080222665 /nfs/dbraw/zinc/22/26/65/1080222665.db2.gz ZVRJZSWSVPVAEW-UHFFFAOYSA-N 0 3 421.497 2.236 20 30 HEEDHN C=CCN1CCC(NC(=O)C(=O)Nc2cnc(Cl)c(Br)c2)CC1 ZINC000768173048 1080385540 /nfs/dbraw/zinc/38/55/40/1080385540.db2.gz KZKGUAQYGOAQDG-UHFFFAOYSA-N 0 3 401.692 2.203 20 30 HEEDHN N#CC(C(=O)CCc1nc(-c2ccccn2)no1)C(=O)NCc1ccc(F)c(F)c1 ZINC000786563346 1080690006 /nfs/dbraw/zinc/69/00/06/1080690006.db2.gz HMAZGJCWBWNYGB-CYBMUJFWSA-N 0 3 411.368 2.368 20 30 HEEDHN Cc1c(CC(=O)C(C#N)C(=O)NCc2ccc(F)c(F)c2)nnn1-c1ccccc1 ZINC000786565432 1080692326 /nfs/dbraw/zinc/69/23/26/1080692326.db2.gz REWZBHQOXXBHMR-MRXNPFEDSA-N 0 3 409.396 2.422 20 30 HEEDHN COc1cc(OCC(=O)C(C#N)C(=O)NCc2ccc(F)c(F)c2)ccc1[N+](=O)[O-] ZINC000786572697 1080698645 /nfs/dbraw/zinc/69/86/45/1080698645.db2.gz RDHRBKQDJYINIE-ZDUSSCGKSA-N 0 3 419.340 2.286 20 30 HEEDHN N#CC(C(=O)COc1ccc2ccc(=O)oc2c1)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787062830 1081002338 /nfs/dbraw/zinc/00/23/38/1081002338.db2.gz VAOQXZPPNAREEA-QGZVFWFLSA-N 0 3 421.365 2.105 20 30 HEEDHN CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC[C@H]1CC[N@@H+](C(C)C)C1 ZINC000745471568 1078502410 /nfs/dbraw/zinc/50/24/10/1078502410.db2.gz YTDKCRUVKXXGJY-AEFFLSMTSA-N 0 3 420.579 2.130 20 30 HEEDHN CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC[C@H]1CC[N@H+](C(C)C)C1 ZINC000745471568 1078502421 /nfs/dbraw/zinc/50/24/21/1078502421.db2.gz YTDKCRUVKXXGJY-AEFFLSMTSA-N 0 3 420.579 2.130 20 30 HEEDHN COc1ccccc1NC(=O)C(C#N)C(=O)c1nccn2c(Br)cnc12 ZINC000770098013 1078722423 /nfs/dbraw/zinc/72/24/23/1078722423.db2.gz BKTWSCNQNLYVLQ-JTQLQIEISA-N 0 3 414.219 2.462 20 30 HEEDHN N#Cc1cc(S(N)(=O)=O)ccc1NC1CCN(CCOc2ccc(F)cc2)CC1 ZINC000771167741 1079205304 /nfs/dbraw/zinc/20/53/04/1079205304.db2.gz JQERGBPAMWYBGJ-UHFFFAOYSA-N 0 3 418.494 2.300 20 30 HEEDHN COc1cc(Cl)c(C)cc1NC(=O)C(C#N)C(=O)CCn1cc([N+](=O)[O-])cn1 ZINC000741111324 1076363507 /nfs/dbraw/zinc/36/35/07/1076363507.db2.gz KJADRTLGDRZSJL-GFCCVEGCSA-N 0 3 405.798 2.499 20 30 HEEDHN C#CCCN1CCC(NC(=O)c2sccc2S(=O)(=O)N2CCCCC2)CC1 ZINC000742180487 1076796459 /nfs/dbraw/zinc/79/64/59/1076796459.db2.gz XVLQXZSKRMULRE-UHFFFAOYSA-N 0 3 409.577 2.140 20 30 HEEDHN CC[NH+](CC)CCN(CC(C)C)C(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742560306 1076851957 /nfs/dbraw/zinc/85/19/57/1076851957.db2.gz BVECRSZMJWQKIL-QGZVFWFLSA-N 0 3 422.595 2.330 20 30 HEEDHN C[C@H](CC(=O)NCC(C)(C)[N@@H+]1CCC[C@@H](C)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742572640 1076852663 /nfs/dbraw/zinc/85/26/63/1076852663.db2.gz FHSQXIFRACOZIL-HZPDHXFCSA-N 0 3 420.579 2.130 20 30 HEEDHN C[C@H](CC(=O)NCC(C)(C)[N@H+]1CCC[C@@H](C)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742572640 1076852665 /nfs/dbraw/zinc/85/26/65/1076852665.db2.gz FHSQXIFRACOZIL-HZPDHXFCSA-N 0 3 420.579 2.130 20 30 HEEDHN CN(Cc1ccccc1)[C@@H]1CCN(CN2CC(=O)N(Cc3ccccc3C#N)C2=O)C1 ZINC000743376252 1077044465 /nfs/dbraw/zinc/04/44/65/1077044465.db2.gz KPBDYGJNGFFCBY-JOCHJYFZSA-N 0 3 417.513 2.486 20 30 HEEDHN N#CC(C(=O)CCc1nccs1)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000744939378 1077680660 /nfs/dbraw/zinc/68/06/60/1077680660.db2.gz XLWHYTXHUPTHMG-INIZCTEOSA-N 0 3 408.487 2.369 20 30 HEEDHN C#CCN1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)CC1 ZINC000745371722 1077813346 /nfs/dbraw/zinc/81/33/46/1077813346.db2.gz RLEBEGAYUFDZNS-QGZVFWFLSA-N 0 3 403.548 2.391 20 30 HEEDHN C#CCCCCNC(=O)C(=O)Nc1cc(C)nn1[C@@H]1CCN(Cc2ccccc2)C1 ZINC000772483854 1079899949 /nfs/dbraw/zinc/89/99/49/1079899949.db2.gz LXILKDZKPLARNX-HXUWFJFHSA-N 0 3 407.518 2.497 20 30 HEEDHN Cc1cncc(C=CC(=O)C(C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)c1 ZINC000772554173 1079961063 /nfs/dbraw/zinc/96/10/63/1079961063.db2.gz MGQXQJAMGVNWPF-HSWBROFVSA-N 0 3 408.370 2.430 20 30 HEEDHN CN1C[C@@H](C(=O)C(C#N)c2nc(N)nc(Nc3ccccc3)n2)c2ccccc2C1=O ZINC000786296149 1080541695 /nfs/dbraw/zinc/54/16/95/1080541695.db2.gz ODKBBFYHCCNZFU-IAGOWNOFSA-N 0 3 413.441 2.243 20 30 HEEDHN Cc1nc(Cn2nnc(C(=O)C(C#N)C(=O)Nc3ccc(F)c(Cl)c3)c2C)no1 ZINC000786307212 1080555310 /nfs/dbraw/zinc/55/53/10/1080555310.db2.gz HOCXSBCTZIWROL-NSHDSACASA-N 0 3 417.788 2.080 20 30 HEEDHN C=CCN1CCC(NC(=O)C(=O)NCC2(NC(=O)OC(C)(C)C)CCCCC2)CC1 ZINC000786394932 1080584981 /nfs/dbraw/zinc/58/49/81/1080584981.db2.gz ZEZCTSWNNUQWBL-UHFFFAOYSA-N 0 3 422.570 2.097 20 30 HEEDHN CCN(CC)C(=O)N1CCC(C(=O)C(C#N)C(=O)NCc2ccc(F)cc2F)CC1 ZINC000786555663 1080684073 /nfs/dbraw/zinc/68/40/73/1080684073.db2.gz WKUXOCAOWAWSAO-QGZVFWFLSA-N 0 3 420.460 2.464 20 30 HEEDHN N#CC(C(=O)CCCn1c(=O)oc2ccccc21)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787059863 1081001619 /nfs/dbraw/zinc/00/16/19/1081001619.db2.gz OZZJUCOTZGGVDS-MRXNPFEDSA-N 0 3 422.397 2.308 20 30 HEEDHN N#CC(C(=O)Cc1ccn(-c2ccc(F)cc2)n1)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787062975 1081003537 /nfs/dbraw/zinc/00/35/37/1081003537.db2.gz JSMAWXMDVISRTJ-IBGZPJMESA-N 0 3 421.388 2.487 20 30 HEEDHN COC(=O)[C@@H]1CNCCN1C(F)(F)c1cc(-c2ccc(C#N)cc2)nnc1Cl ZINC001164630612 719138746 /nfs/dbraw/zinc/13/87/46/719138746.db2.gz JVXPXHLAXRKOGH-HNNXBMFYSA-N 0 3 407.808 2.165 20 30 HEEDHN CS(=O)(=O)c1ccc(C(=O)C(C#N)C(=O)Nc2ccccn2)cc1Br ZINC000770110099 1078733507 /nfs/dbraw/zinc/73/35/07/1078733507.db2.gz PHYRWMIRNDUICX-NSHDSACASA-N 0 3 422.260 2.209 20 30 HEEDHN C=CCn1c(-c2cnccn2)nn(CN2CCN(CCOC)[C@@H](CCC)C2)c1=S ZINC000766373225 1078940486 /nfs/dbraw/zinc/94/04/86/1078940486.db2.gz FMIFGLPSYFMIPZ-KRWDZBQOSA-N 0 3 417.583 2.447 20 30 HEEDHN C=CCN(C)CCN(CC)CC(=O)N1CCC(NC(=O)c2ccccc2C)CC1 ZINC001169844041 1079443595 /nfs/dbraw/zinc/44/35/95/1079443595.db2.gz JXUWAYJRCDWFSC-UHFFFAOYSA-N 0 3 400.567 2.156 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)ccc1F ZINC000737960040 1075941305 /nfs/dbraw/zinc/94/13/05/1075941305.db2.gz WQCCGVJQEVXXLU-UHFFFAOYSA-N 0 3 409.527 2.381 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCC[N@H+](C3CCCC3)CC2)ccc1F ZINC000737960040 1075941323 /nfs/dbraw/zinc/94/13/23/1075941323.db2.gz WQCCGVJQEVXXLU-UHFFFAOYSA-N 0 3 409.527 2.381 20 30 HEEDHN CCOC(=O)c1cc(C#N)c(C)nc1N1CCN([C@@H]2CCCC3(C2)OCCO3)CC1 ZINC001169954544 1079492279 /nfs/dbraw/zinc/49/22/79/1079492279.db2.gz BZVZJJICVSENJE-GOSISDBHSA-N 0 3 414.506 2.246 20 30 HEEDHN CCCC[N@@H+]1CCCC[C@@H]1CNC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742604766 1076855620 /nfs/dbraw/zinc/85/56/20/1076855620.db2.gz MCWRNITVYNCITP-DLBZAZTESA-N 0 3 420.579 2.275 20 30 HEEDHN CCCC[N@H+]1CCCC[C@@H]1CNC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742604766 1076855623 /nfs/dbraw/zinc/85/56/23/1076855623.db2.gz MCWRNITVYNCITP-DLBZAZTESA-N 0 3 420.579 2.275 20 30 HEEDHN COc1ccc(NC(=O)C(C#N)C(=O)[C@H](C)n2nnc(-c3ccccc3)n2)cc1OC ZINC000744032708 1077309212 /nfs/dbraw/zinc/30/92/12/1077309212.db2.gz NGUUPXRHMTUCDL-BBRMVZONSA-N 0 3 420.429 2.266 20 30 HEEDHN N#CC(C(=O)CCC1CCOCC1)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000744038908 1077311032 /nfs/dbraw/zinc/31/10/32/1077311032.db2.gz CLPIQPNCWVFVDD-LJQANCHMSA-N 0 3 409.490 2.487 20 30 HEEDHN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc(CN2CCC(CO)CC2)cc1 ZINC000785715619 1080224898 /nfs/dbraw/zinc/22/48/98/1080224898.db2.gz VZHIJAJDTYNIFB-GAJHUEQPSA-N 0 3 415.534 2.491 20 30 HEEDHN CC1(C)CCC[C@]2(C1)NC(=O)N(CC(=O)C(C#N)C(=O)NC1CCCCC1)C2=O ZINC000768762079 1080751737 /nfs/dbraw/zinc/75/17/37/1080751737.db2.gz DTVVLAQKEOILGP-QVKFZJNVSA-N 0 3 402.495 2.035 20 30 HEEDHN C[C@H](NC(=O)C(C#N)C(=O)Cn1cnc([N+](=O)[O-])n1)c1ccc(Cl)cc1Cl ZINC000787051788 1080972727 /nfs/dbraw/zinc/97/27/27/1080972727.db2.gz JHGZFVAGUUGATJ-GZMMTYOYSA-N 0 3 411.205 2.079 20 30 HEEDHN Cc1c(CC(=O)C(C#N)C(=O)NCc2ccc([N+](=O)[O-])cc2)nnn1-c1ccccc1 ZINC000787056401 1080998238 /nfs/dbraw/zinc/99/82/38/1080998238.db2.gz NHUKUYVYKGCZOG-SFHVURJKSA-N 0 3 418.413 2.052 20 30 HEEDHN COc1ccccc1N=C1SCCN1C(=O)C(C)S(=O)(=O)C1CCOCC1 ZINC000769616516 1081174600 /nfs/dbraw/zinc/17/46/00/1081174600.db2.gz PFMZEXANSZALKP-CYBMUJFWSA-N 0 3 412.533 2.240 20 30 HEEDHN N#Cc1ccc(-c2cc(C(F)(F)N3CCNC(=O)C34CNC4)cnc2Cl)cc1 ZINC001164413207 718879368 /nfs/dbraw/zinc/87/93/68/718879368.db2.gz DHHCLHSCKQFQLA-UHFFFAOYSA-N 0 3 403.820 2.097 20 30 HEEDHN CCOC(=O)c1ccc(NC(=O)C(C#N)C(=O)[C@H](C)OC[C@H]2CCCCO2)cc1 ZINC000746415951 1078908486 /nfs/dbraw/zinc/90/84/86/1078908486.db2.gz ICJJCGFBFSVJNF-BMGDILEWSA-N 0 3 402.447 2.485 20 30 HEEDHN CC(C)(C)OC(=O)NCCN(CCO)CCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC001169078040 1079132182 /nfs/dbraw/zinc/13/21/82/1079132182.db2.gz FJOCAQLYENVMHI-UHFFFAOYSA-N 0 3 422.551 2.256 20 30 HEEDHN CCOC(=O)Nc1ccc(NC(=O)N[C@H](C)CCN2CCN(C)CC2)cc1C#N ZINC000771180054 1079211791 /nfs/dbraw/zinc/21/17/91/1079211791.db2.gz HMCVVZVWFWVTNZ-OAHLLOKOSA-N 0 3 402.499 2.274 20 30 HEEDHN COc1cc(C#N)ccc1CN1CCC[C@H](C(=O)NCCNC(=O)OC(C)(C)C)C1 ZINC000766896840 1079500683 /nfs/dbraw/zinc/50/06/83/1079500683.db2.gz XKMQGLPHMHKICR-SFHVURJKSA-N 0 3 416.522 2.420 20 30 HEEDHN COc1ccc(CCNC(=O)C(C#N)C(=O)CCc2nc(-c3ccoc3)no2)cc1 ZINC000740536462 1076188583 /nfs/dbraw/zinc/18/85/83/1076188583.db2.gz UCDYURSVAOSRCT-QGZVFWFLSA-N 0 3 408.414 2.339 20 30 HEEDHN N#CC(C(=O)Nc1ccccn1)C(=O)[C@H]1CCCN(C(=O)COc2ccccc2)C1 ZINC000741430462 1076523433 /nfs/dbraw/zinc/52/34/33/1076523433.db2.gz LBRLSUMTJKSMBV-WMZOPIPTSA-N 0 3 406.442 2.047 20 30 HEEDHN CS(=O)(=O)[C@H]1CCCCC1=NNC(=S)NC1CCN(Cc2ccccc2)CC1 ZINC000741454279 1076538040 /nfs/dbraw/zinc/53/80/40/1076538040.db2.gz AGWPDWCPDIYHCG-IBGZPJMESA-N 0 3 422.620 2.458 20 30 HEEDHN CN(C)CCN(Cc1cccc(Cl)c1)C(=O)CCNC(=O)C1N=CC=CC1=O ZINC000742247414 1076805766 /nfs/dbraw/zinc/80/57/66/1076805766.db2.gz CQIRMJQCTPQART-VXPUYCOJSA-N 0 3 404.898 2.147 20 30 HEEDHN C[C@@H](CC(=O)NC[C@]1([NH+](C)C)CCC[C@@H](C)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742571175 1076852366 /nfs/dbraw/zinc/85/23/66/1076852366.db2.gz YKLKLQIVCUZCPC-XFQAVAEZSA-N 0 3 420.579 2.130 20 30 HEEDHN COc1ccc(NC(=O)C(C#N)C(=O)c2ccc(CNC(C)=O)s2)cc1OC ZINC000743450245 1077051513 /nfs/dbraw/zinc/05/15/13/1077051513.db2.gz YUNKKQCTSUFSRV-AWEZNQCLSA-N 0 3 401.444 2.363 20 30 HEEDHN C=CCN1CCC(NC(=O)C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)c(F)c2)CC1 ZINC000743946249 1077276315 /nfs/dbraw/zinc/27/63/15/1077276315.db2.gz IHZRZMSTTVYGPZ-IYBDPMFKSA-N 0 3 418.513 2.144 20 30 HEEDHN C[C@@H](C(=O)C(C#N)C(=O)Nc1ccc2c(c1)OCCO2)n1nnc(-c2ccccc2)n1 ZINC000744031833 1077299422 /nfs/dbraw/zinc/29/94/22/1077299422.db2.gz PRIXWCKTABNRFO-XJKSGUPXSA-N 0 3 418.413 2.020 20 30 HEEDHN C[C@H](CC(=O)N1CCC(CCC[NH+](C)C)CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000767129823 1079694776 /nfs/dbraw/zinc/69/47/76/1079694776.db2.gz WWPCHBNCXXUHSW-MRXNPFEDSA-N 0 3 420.579 2.084 20 30 HEEDHN N#CC(C(=O)NCc1ccc(F)cc1F)C(=O)C1CCN(C(=O)N2CCCC2)CC1 ZINC000786554293 1080682754 /nfs/dbraw/zinc/68/27/54/1080682754.db2.gz MDXBNOUIPDPBIV-QGZVFWFLSA-N 0 3 418.444 2.218 20 30 HEEDHN N#CC(C(=O)CCc1nc(-c2ccco2)no1)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787058852 1080999430 /nfs/dbraw/zinc/99/94/30/1080999430.db2.gz BSRSFUNSVWKOPV-AWEZNQCLSA-N 0 3 409.358 2.196 20 30 HEEDHN COC(=O)[C@H]1CNCCN1C(F)(F)c1cc(-c2cccc(C#N)c2)nnc1Cl ZINC001164633147 719138517 /nfs/dbraw/zinc/13/85/17/719138517.db2.gz RLWCQEZQKKFXQO-OAHLLOKOSA-N 0 3 407.808 2.165 20 30 HEEDHN CS(=O)(=O)c1ccc(C(=O)C(C#N)C(=O)Nc2ccccn2)cc1Br ZINC000770110095 1078733595 /nfs/dbraw/zinc/73/35/95/1078733595.db2.gz PHYRWMIRNDUICX-LLVKDONJSA-N 0 3 422.260 2.209 20 30 HEEDHN CSC=CC(=O)C(C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000771578097 1079378535 /nfs/dbraw/zinc/37/85/35/1079378535.db2.gz JNDZXRGSXZTTLB-YCABEKBOSA-N 0 3 407.517 2.385 20 30 HEEDHN CCOCCCNC(=O)C1CCN(Cn2c(C)nnc2-c2cccc(C#N)c2)CC1 ZINC000739839756 1076087553 /nfs/dbraw/zinc/08/75/53/1076087553.db2.gz ZSMYBPCENOCYQP-UHFFFAOYSA-N 0 3 410.522 2.338 20 30 HEEDHN CC[NH+](CC)[C@@H]1CCN(C(=O)[C@@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC000742901093 1076895074 /nfs/dbraw/zinc/89/50/74/1076895074.db2.gz IVAVNGMIAFDJEO-SJLPKXTDSA-N 0 3 420.579 2.083 20 30 HEEDHN C=CCN1CCC(NC(=O)Nc2ccc(S(=O)(=O)NCC(F)(F)F)cc2)CC1 ZINC000743164169 1076983446 /nfs/dbraw/zinc/98/34/46/1076983446.db2.gz QVJHWADHUFTWSR-UHFFFAOYSA-N 0 3 420.457 2.299 20 30 HEEDHN CN(C)CCN(Cc1cccc(C#N)c1)C(=O)Cn1ncc2ccc([N+](=O)[O-])cc21 ZINC000744093021 1077321011 /nfs/dbraw/zinc/32/10/11/1077321011.db2.gz HTNROUNJAAKJMH-UHFFFAOYSA-N 0 3 406.446 2.407 20 30 HEEDHN CN(C)CCN(Cc1cccc(C#N)c1)C(=O)C1CCN(C(=O)c2cccnc2)CC1 ZINC000744093548 1077321328 /nfs/dbraw/zinc/32/13/28/1077321328.db2.gz RSPFQGXORJJMNE-UHFFFAOYSA-N 0 3 419.529 2.396 20 30 HEEDHN N#CC(C(=O)CN1CCc2ccccc21)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000772640519 1080000324 /nfs/dbraw/zinc/00/03/24/1080000324.db2.gz MQULNDPDQRZYHX-AWEZNQCLSA-N 0 3 422.397 2.076 20 30 HEEDHN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc(CN2CCC(CO)CC2)cc1 ZINC000785709156 1080217078 /nfs/dbraw/zinc/21/70/78/1080217078.db2.gz IIRWDNSFORIQSH-JOCHJYFZSA-N 0 3 401.507 2.102 20 30 HEEDHN C[C@@H](CC(=O)N(C)CC[N@H+](C)C1CCCCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742592600 1080260477 /nfs/dbraw/zinc/26/04/77/1080260477.db2.gz SYSRWFWGUUKONV-INIZCTEOSA-N 0 3 420.579 2.227 20 30 HEEDHN C[C@@H](CC(=O)N(C)CC[N@@H+](C)C1CCCCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742592600 1080260493 /nfs/dbraw/zinc/26/04/93/1080260493.db2.gz SYSRWFWGUUKONV-INIZCTEOSA-N 0 3 420.579 2.227 20 30 HEEDHN C[C@H](Sc1nnnn1C1CC1)C(=O)C(C#N)C(=O)NCc1cccc(Cl)c1 ZINC000786546126 1080677935 /nfs/dbraw/zinc/67/79/35/1080677935.db2.gz HCAAFYROCKCFRH-HZMBPMFUSA-N 0 3 404.883 2.167 20 30 HEEDHN COc1cc(OCC(=O)C(C#N)C(=O)NCc2ccc(F)cc2F)ccc1[N+](=O)[O-] ZINC000786560349 1080687236 /nfs/dbraw/zinc/68/72/36/1080687236.db2.gz BWRUTXZNGAPTRW-CQSZACIVSA-N 0 3 419.340 2.286 20 30 HEEDHN C[C@@H](C(=O)C(C#N)C(=O)NCc1ccc(F)cc1F)n1nnc(-c2ccccc2)n1 ZINC000786565807 1080692171 /nfs/dbraw/zinc/69/21/71/1080692171.db2.gz YYZDUTWSBBHVFW-LRDDRELGSA-N 0 3 410.384 2.205 20 30 HEEDHN CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000769161935 1080978899 /nfs/dbraw/zinc/97/88/99/1080978899.db2.gz BRIJMNHUHHKXEU-LJQANCHMSA-N 0 3 421.586 2.010 20 30 HEEDHN N#Cc1c(Cl)nc2ccc(C(F)(F)N3CCNC(=O)C34CNC4)cc2c1Cl ZINC001164414694 718879867 /nfs/dbraw/zinc/87/98/67/718879867.db2.gz WGBMQGSTTQCJCY-UHFFFAOYSA-N 0 3 412.227 2.236 20 30 HEEDHN N#Cc1cnc2cnc(Cl)cc2c1N1CCN2C[C@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164740300 720639655 /nfs/dbraw/zinc/63/96/55/720639655.db2.gz IKTMKGPHXIUMQE-HUUCEWRRSA-N 0 3 407.865 2.287 20 30 HEEDHN N#Cc1cc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001164749926 720802326 /nfs/dbraw/zinc/80/23/26/720802326.db2.gz UVAULAUWNUMHRN-DLBZAZTESA-N 0 3 417.429 2.147 20 30 HEEDHN C=CCOc1ccc(/C=C\C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)cc1OC ZINC000766332500 1078550489 /nfs/dbraw/zinc/55/04/89/1078550489.db2.gz CHZYEIABJXFUJE-QIBOZCLASA-N 0 3 413.518 2.038 20 30 HEEDHN COc1ccc(Cn2nc(C)c(CNCCNC(=O)C3N=CC=CC3=O)c2C)cc1 ZINC000766440304 1079005799 /nfs/dbraw/zinc/00/57/99/1079005799.db2.gz VJDMIXOXXGSDDC-QURGRASLSA-N 0 3 409.490 2.173 20 30 HEEDHN CN(C)S(=O)(=O)c1ccc(C(=O)C(C#N)C(=O)Nc2ccc(F)c(Cl)c2)cn1 ZINC000770846510 1079035337 /nfs/dbraw/zinc/03/53/37/1079035337.db2.gz KGRYQICPXUMLOH-LBPRGKRZSA-N 0 3 424.841 2.086 20 30 HEEDHN CSC=CC(=O)C(C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000771578094 1079378452 /nfs/dbraw/zinc/37/84/52/1079378452.db2.gz JNDZXRGSXZTTLB-KXKDPZRNSA-N 0 3 407.517 2.385 20 30 HEEDHN N#CC(C(=O)Nc1ccccn1)C(=O)[C@@H]1CCCN(C(=O)COc2ccccc2)C1 ZINC000741430459 1076523406 /nfs/dbraw/zinc/52/34/06/1076523406.db2.gz LBRLSUMTJKSMBV-SJLPKXTDSA-N 0 3 406.442 2.047 20 30 HEEDHN C[C@@H](CC(=O)Nc1ccccc1CN(C)C)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742532184 1076848194 /nfs/dbraw/zinc/84/81/94/1076848194.db2.gz UHGLDUUKVDIYRC-AWEZNQCLSA-N 0 3 400.504 2.204 20 30 HEEDHN C#CCOc1ccc(F)cc1NC(=O)C(=O)N(CCc1ccccc1)CCN(C)C ZINC000743889460 1077183060 /nfs/dbraw/zinc/18/30/60/1077183060.db2.gz KYLVKZOTBHUKJL-UHFFFAOYSA-N 0 3 411.477 2.409 20 30 HEEDHN C#CCOc1cc(F)ccc1NC(=O)C(=O)N(CCc1ccccc1)CCN(C)C ZINC000743888854 1077183758 /nfs/dbraw/zinc/18/37/58/1077183758.db2.gz AGVHKDIJQXYCMU-UHFFFAOYSA-N 0 3 411.477 2.409 20 30 HEEDHN CCOCCCNC(=O)C(C#N)C(=O)[C@H]1CCCN(c2ncnc3sccc32)C1 ZINC000744024494 1077298380 /nfs/dbraw/zinc/29/83/80/1077298380.db2.gz YPPLQCYAPNMBNB-HOCLYGCPSA-N 0 3 415.519 2.159 20 30 HEEDHN Cc1c(NC(=O)C(C#N)C(=O)CCC2CCOCC2)c(=O)n(-c2ccccc2)n1C ZINC000744032725 1077309289 /nfs/dbraw/zinc/30/92/89/1077309289.db2.gz WIPZCKJBBWYDHR-SFHVURJKSA-N 0 3 410.474 2.339 20 30 HEEDHN CC(C)NC(=O)C(C#N)C(=O)[C@@H]1CCCN(C(=O)N2CCc3sccc3C2)C1 ZINC000744033291 1077309566 /nfs/dbraw/zinc/30/95/66/1077309566.db2.gz OJZSXMNHQGBZIW-HZPDHXFCSA-N 0 3 402.520 2.172 20 30 HEEDHN C#CCOc1ccc(C(=O)C(C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 ZINC000744035046 1077310505 /nfs/dbraw/zinc/31/05/05/1077310505.db2.gz NDFWEDCZSQYZHB-OAHLLOKOSA-N 0 3 421.365 2.339 20 30 HEEDHN CC(=O)N1C[C@H](C(=O)N(CCN(C)C)Cc2cccc(C#N)c2)Oc2ccccc21 ZINC000744098419 1077322607 /nfs/dbraw/zinc/32/26/07/1077322607.db2.gz IMAIGLYRIKPFJE-JOCHJYFZSA-N 0 3 406.486 2.263 20 30 HEEDHN C#CCN1CCC(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OCC)CC1 ZINC000745372023 1077813350 /nfs/dbraw/zinc/81/33/50/1077813350.db2.gz ZEZODKJXAQVVEW-UHFFFAOYSA-N 0 3 421.563 2.400 20 30 HEEDHN C#CCCN(CN1C(=O)N[C@@]2(CCCN(Cc3ccccc3)C2)C1=O)CC(F)(F)F ZINC000767497840 1079891435 /nfs/dbraw/zinc/89/14/35/1079891435.db2.gz NADJLHNILJCRNO-HXUWFJFHSA-N 0 3 422.451 2.418 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2ccn(C3CC[NH+](C)CC3)n2)ccc1F ZINC000786201339 1080470274 /nfs/dbraw/zinc/47/02/74/1080470274.db2.gz BWMSKZNKLNOBPU-UHFFFAOYSA-N 0 3 421.498 2.006 20 30 HEEDHN CN1C[C@@H](C(=O)C(C#N)c2nc(N)nc(Nc3ccccc3)n2)c2ccccc2C1=O ZINC000786296145 1080541563 /nfs/dbraw/zinc/54/15/63/1080541563.db2.gz ODKBBFYHCCNZFU-DLBZAZTESA-N 0 3 413.441 2.243 20 30 HEEDHN COc1ccc(CCNC(=O)C(C#N)C(=O)Cc2nc(C)sc2C)cc1OC ZINC000786310562 1080556801 /nfs/dbraw/zinc/55/68/01/1080556801.db2.gz VYAXFMDTAXOCFX-HNNXBMFYSA-N 0 3 401.488 2.387 20 30 HEEDHN Cc1c(CC(=O)C(C#N)C(=O)NCc2ccc(F)cc2F)nnn1-c1ccccc1 ZINC000786554280 1080682719 /nfs/dbraw/zinc/68/27/19/1080682719.db2.gz MBJUTSIIGAGCLA-KRWDZBQOSA-N 0 3 409.396 2.422 20 30 HEEDHN N#CC(C(=O)NCc1ccc(F)cc1F)C(=O)C1CCN(C(=O)c2ccoc2)CC1 ZINC000786560390 1080687771 /nfs/dbraw/zinc/68/77/71/1080687771.db2.gz RQHGORAAPZSDIG-KRWDZBQOSA-N 0 3 415.396 2.435 20 30 HEEDHN N#CC(C(=O)COc1ccc2c(c1)CCC(=O)N2)C(=O)NCc1ccc(F)cc1F ZINC000786563368 1080690162 /nfs/dbraw/zinc/69/01/62/1080690162.db2.gz LSFJNONVCUSFHS-MRXNPFEDSA-N 0 3 413.380 2.254 20 30 HEEDHN CC[C@@H](NC(=O)C(C#N)C(=O)C1CCN(S(=O)(=O)CC)CC1)c1ccccc1 ZINC000787033379 1080957915 /nfs/dbraw/zinc/95/79/15/1080957915.db2.gz UYHXQQWTHYTGSE-QZTJIDSGSA-N 0 3 405.520 2.024 20 30 HEEDHN C[C@H](NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(OCC#N)cc1 ZINC000769927473 1078661801 /nfs/dbraw/zinc/66/18/01/1078661801.db2.gz YJMDSRLAXXDXHJ-KRWDZBQOSA-N 0 3 415.515 2.461 20 30 HEEDHN C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)O[C@@H]1CCN(Cc2ccccc2)C1 ZINC000766351927 1078904873 /nfs/dbraw/zinc/90/48/73/1078904873.db2.gz WWPIIPSSGVKUSB-QFBILLFUSA-N 0 3 413.499 2.043 20 30 HEEDHN N#C[C@@H]1COCCN1CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000746479249 1079032998 /nfs/dbraw/zinc/03/29/98/1079032998.db2.gz XGRPNXDNPLFBQS-HSZRJFAPSA-N 0 3 419.529 2.172 20 30 HEEDHN COC(OC)c1c(CN2CC[C@H](CO)C2)ccnc1NC(=NO)c1ccc(C)cn1 ZINC001169405876 1079252533 /nfs/dbraw/zinc/25/25/33/1079252533.db2.gz CTKPKAWGNDBMQO-HNNXBMFYSA-N 0 3 415.494 2.139 20 30 HEEDHN C#CCNS(=O)(=O)c1cccc(C(=O)N(CCN2CCCC2)c2ccccc2)c1 ZINC000739801412 1076076415 /nfs/dbraw/zinc/07/64/15/1076076415.db2.gz ZPPQDYLMKFFDSV-UHFFFAOYSA-N 0 3 411.527 2.341 20 30 HEEDHN C#CCN1CCC(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC(C)C)CC1 ZINC000740799966 1076242090 /nfs/dbraw/zinc/24/20/90/1076242090.db2.gz XFOSDQMWWGJRDU-UHFFFAOYSA-N 0 3 407.536 2.008 20 30 HEEDHN CS(=O)(=O)[C@@H]1CCCC1=NNC(=S)NC1CCN(Cc2ccccc2)CC1 ZINC000741454334 1076538427 /nfs/dbraw/zinc/53/84/27/1076538427.db2.gz AWHZFWWAUOWOLJ-GOSISDBHSA-N 0 3 408.593 2.068 20 30 HEEDHN C[C@@H](CC(=O)NCC1([NH+](C)C)CCCCCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742485220 1076846670 /nfs/dbraw/zinc/84/66/70/1076846670.db2.gz BOVONFWEBIUVBY-INIZCTEOSA-N 0 3 420.579 2.275 20 30 HEEDHN CC(C)[N@@H+](C)CC1CCN(C(=O)C[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC000742585844 1076853578 /nfs/dbraw/zinc/85/35/78/1076853578.db2.gz LZFNQCLABKJPJH-MRXNPFEDSA-N 0 3 420.579 2.083 20 30 HEEDHN CC(C)[N@H+](C)CC1CCN(C(=O)C[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC000742585844 1076853579 /nfs/dbraw/zinc/85/35/79/1076853579.db2.gz LZFNQCLABKJPJH-MRXNPFEDSA-N 0 3 420.579 2.083 20 30 HEEDHN C[C@@H](Sc1nnnn1C1CC1)C(=O)C(C#N)C(=O)NCc1cccc(Cl)c1 ZINC000786546128 1080677869 /nfs/dbraw/zinc/67/78/69/1080677869.db2.gz HCAAFYROCKCFRH-QMTHXVAHSA-N 0 3 404.883 2.167 20 30 HEEDHN Cc1cccc(CNC(=O)C(C#N)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1 ZINC000786550253 1080679305 /nfs/dbraw/zinc/67/93/05/1080679305.db2.gz NORTXOAHLRQMQZ-CAMMJAKZSA-N 0 3 414.531 2.046 20 30 HEEDHN N#CC(C(=O)CCc1nc(-c2ccccn2)no1)C(=O)NCc1ccc(F)cc1F ZINC000786555906 1080684333 /nfs/dbraw/zinc/68/43/33/1080684333.db2.gz XMDKPEPAODWYSW-CQSZACIVSA-N 0 3 411.368 2.368 20 30 HEEDHN N#CC(C(=O)CCc1nc(-c2ccccn2)no1)C(=O)NCc1ccc(F)c(F)c1 ZINC000786563350 1080690213 /nfs/dbraw/zinc/69/02/13/1080690213.db2.gz HMAZGJCWBWNYGB-ZDUSSCGKSA-N 0 3 411.368 2.368 20 30 HEEDHN CC(C)(C)OC(=O)N1CC(CC(=O)C(C#N)C(=O)NCc2ccc([N+](=O)[O-])cc2)C1 ZINC000787053301 1080970638 /nfs/dbraw/zinc/97/06/38/1080970638.db2.gz QGHJQTQCKZYSAL-INIZCTEOSA-N 0 3 416.434 2.177 20 30 HEEDHN CSc1nc(Cl)c(C=NO)c(N2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@@H]3C2)n1 ZINC001164764549 721098056 /nfs/dbraw/zinc/09/80/56/721098056.db2.gz ICYNSFSKAMFFLS-UONOGXRCSA-N 0 3 421.958 2.352 20 30 HEEDHN C=CCN1CCC(NC(=O)CN2C(=O)N[C@](C)(c3ccc(F)c(Cl)c3)C2=O)CC1 ZINC000771162398 1079177282 /nfs/dbraw/zinc/17/72/82/1079177282.db2.gz SMHLFGJEFWTHGD-HXUWFJFHSA-N 0 3 422.888 2.013 20 30 HEEDHN C=CCn1c(-c2ccco2)nn(CN2CCN(C(=O)CN3CCCC3)CC2)c1=S ZINC000738162378 1075971425 /nfs/dbraw/zinc/97/14/25/1075971425.db2.gz XWYKXAISNAXFFW-UHFFFAOYSA-N 0 3 416.551 2.058 20 30 HEEDHN Cc1nnc(-c2cccc(C#N)c2)n1CN1CCC(C(=O)Nc2nncs2)CC1 ZINC000739841203 1076087865 /nfs/dbraw/zinc/08/78/65/1076087865.db2.gz SCLBKFVBCBEFEE-UHFFFAOYSA-N 0 3 408.491 2.285 20 30 HEEDHN CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)[C@@H]1CC[N@H+](C)[C@@H](C)C1 ZINC000741701202 1076597203 /nfs/dbraw/zinc/59/72/03/1076597203.db2.gz AXRVLLGIKGKKEE-JZXOWHBKSA-N 0 3 420.579 2.081 20 30 HEEDHN CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)[C@@H]1CC[N@@H+](C)[C@@H](C)C1 ZINC000741701202 1076597211 /nfs/dbraw/zinc/59/72/11/1076597211.db2.gz AXRVLLGIKGKKEE-JZXOWHBKSA-N 0 3 420.579 2.081 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CC[C@H](C[NH+]3CCCCC3)C2)ccc1F ZINC000742117308 1076747387 /nfs/dbraw/zinc/74/73/87/1076747387.db2.gz AMVJGWJBGLTFOA-MRXNPFEDSA-N 0 3 409.527 2.238 20 30 HEEDHN CN(C)CCN(Cc1cccc(Cl)c1)C(=O)CCNC(=O)C1N=CC=CC1=O ZINC000742247413 1076805747 /nfs/dbraw/zinc/80/57/47/1076805747.db2.gz CQIRMJQCTPQART-FMQUCBEESA-N 0 3 404.898 2.147 20 30 HEEDHN C[C@H](CC(=O)N(C)CC[N@H+](C)C1CCCCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742592601 1076854340 /nfs/dbraw/zinc/85/43/40/1076854340.db2.gz SYSRWFWGUUKONV-MRXNPFEDSA-N 0 3 420.579 2.227 20 30 HEEDHN C[C@H](CC(=O)N(C)CC[N@@H+](C)C1CCCCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742592601 1076854341 /nfs/dbraw/zinc/85/43/41/1076854341.db2.gz SYSRWFWGUUKONV-MRXNPFEDSA-N 0 3 420.579 2.227 20 30 HEEDHN Cc1c(NC(=O)C(C#N)C(=O)CCC2CCOCC2)c(=O)n(-c2ccccc2)n1C ZINC000744032719 1077309245 /nfs/dbraw/zinc/30/92/45/1077309245.db2.gz WIPZCKJBBWYDHR-GOSISDBHSA-N 0 3 410.474 2.339 20 30 HEEDHN CS(=O)(=O)c1ccc(OCCCC(=O)C(C#N)C(=O)NCc2ccccc2)cc1 ZINC000744936012 1077664016 /nfs/dbraw/zinc/66/40/16/1077664016.db2.gz LHJCEEURNVQRML-IBGZPJMESA-N 0 3 414.483 2.274 20 30 HEEDHN CN1C[C@H](C(=O)C(C#N)c2nc(N)nc(Nc3ccccc3)n2)c2ccccc2C1=O ZINC000786296152 1080541625 /nfs/dbraw/zinc/54/16/25/1080541625.db2.gz ODKBBFYHCCNZFU-IRXDYDNUSA-N 0 3 413.441 2.243 20 30 HEEDHN N#CC(C(=O)Cc1csc(N2CCCC2=O)n1)C(=O)NCc1ccc(F)cc1F ZINC000786562598 1080689933 /nfs/dbraw/zinc/68/99/33/1080689933.db2.gz YNNFMHSKABGMOC-AWEZNQCLSA-N 0 3 418.425 2.116 20 30 HEEDHN N#CC(C(=O)COc1ccc2ccc(=O)oc2c1)C(=O)NCc1ccc(F)cc1F ZINC000786562912 1080690239 /nfs/dbraw/zinc/69/02/39/1080690239.db2.gz KCZHGUUSVCHXCA-MRXNPFEDSA-N 0 3 412.348 2.475 20 30 HEEDHN C[C@@H](NC(=O)C(C#N)C(=O)Cn1cnc([N+](=O)[O-])n1)c1ccc(Cl)cc1Cl ZINC000787051790 1080972539 /nfs/dbraw/zinc/97/25/39/1080972539.db2.gz JHGZFVAGUUGATJ-KCJUWKMLSA-N 0 3 411.205 2.079 20 30 HEEDHN CNC(=O)CN1CCCC12CCN(c1ccc([C@H](C#N)c3ccccc3F)nn1)CC2 ZINC001164687309 719727287 /nfs/dbraw/zinc/72/72/87/719727287.db2.gz VVRFHBISYMXIDV-GOSISDBHSA-N 0 3 422.508 2.452 20 30 HEEDHN O=C(CCNC(=O)C1N=CC=CC1=O)Nc1ccc(CCN2CCSCC2)cc1 ZINC000746184774 1078812273 /nfs/dbraw/zinc/81/22/73/1078812273.db2.gz ZTFQUUXMQRKTBJ-MRCUWXFGSA-N 0 3 414.531 2.133 20 30 HEEDHN CCOC(=O)c1ccc(NC(=O)C(C#N)C(=O)[C@H](C)OC[C@@H]2CCCCO2)cc1 ZINC000746415954 1078908307 /nfs/dbraw/zinc/90/83/07/1078908307.db2.gz ICJJCGFBFSVJNF-JCGIZDLHSA-N 0 3 402.447 2.485 20 30 HEEDHN C[C@H](OC[C@@H]1CCCCO1)C(=O)C(C#N)C(=O)Nc1ccc(C(=O)N(C)C)cc1 ZINC000746417537 1078914840 /nfs/dbraw/zinc/91/48/40/1078914840.db2.gz ZRMJNKISMDRTFA-JCGIZDLHSA-N 0 3 401.463 2.010 20 30 HEEDHN C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)O[C@H]1CCN(Cc2ccccc2)C1 ZINC000766366476 1078921166 /nfs/dbraw/zinc/92/11/66/1078921166.db2.gz PDIJCVZKXAEBQW-LPHOPBHVSA-N 0 3 413.499 2.043 20 30 HEEDHN Cc1c(C(=O)C(C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)cnn1C(C)C ZINC000771261251 1079252372 /nfs/dbraw/zinc/25/23/72/1079252372.db2.gz MHKLBXIOWIKMPC-GFCCVEGCSA-N 0 3 413.390 2.413 20 30 HEEDHN CC[C@@H](C#N)Oc1cc(CNC(=O)N[C@@H](C)CCN2CCN(C)CC2)ccc1OC ZINC000771321645 1079286204 /nfs/dbraw/zinc/28/62/04/1079286204.db2.gz ORSBUAABSCHBAK-HKUYNNGSSA-N 0 3 417.554 2.201 20 30 HEEDHN COc1ccc(C)cc1[C@]1(C)NC(=O)N(CC(=O)C(C#N)c2nc(C)cs2)C1=O ZINC000771564902 1079387111 /nfs/dbraw/zinc/38/71/11/1079387111.db2.gz DXGYMOTVAHRXOD-XCLFUZPHSA-N 0 3 412.471 2.412 20 30 HEEDHN N#CC(C(=O)CCC(=O)N1CCN(c2ncccn2)CC1)c1ccc2ccccc2n1 ZINC000766238033 1076022372 /nfs/dbraw/zinc/02/23/72/1076022372.db2.gz OCKIHWCZRHEHIZ-SFHVURJKSA-N 0 3 414.469 2.330 20 30 HEEDHN C#CCOc1ccc(F)cc1NC(=O)C(=O)NCCCN1CCc2ccccc2C1 ZINC000743885168 1077175839 /nfs/dbraw/zinc/17/58/39/1077175839.db2.gz SZHCKKPRFGDCBC-UHFFFAOYSA-N 0 3 409.461 2.341 20 30 HEEDHN C=CCN1CCC(NC(=O)C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)c(F)c2)CC1 ZINC000743946247 1077276349 /nfs/dbraw/zinc/27/63/49/1077276349.db2.gz IHZRZMSTTVYGPZ-HOTGVXAUSA-N 0 3 418.513 2.144 20 30 HEEDHN C=CCN1CCC(NC(=O)C(=O)Nc2ccc(-n3cnc4ccccc43)nc2)CC1 ZINC000743946188 1077276597 /nfs/dbraw/zinc/27/65/97/1077276597.db2.gz GJHXYFHADOIYEJ-UHFFFAOYSA-N 0 3 404.474 2.126 20 30 HEEDHN C=CCN1CCC(NC(=O)C(=O)Nc2ccc(NC(=O)OC(C)(C)C)nc2)CC1 ZINC000743947252 1077277148 /nfs/dbraw/zinc/27/71/48/1077277148.db2.gz VUQIEUFLVFZNTC-UHFFFAOYSA-N 0 3 403.483 2.134 20 30 HEEDHN CC(=O)N1C[C@@H](C(=O)N(CCN(C)C)Cc2cccc(C#N)c2)Oc2ccccc21 ZINC000744098420 1077322522 /nfs/dbraw/zinc/32/25/22/1077322522.db2.gz IMAIGLYRIKPFJE-QFIPXVFZSA-N 0 3 406.486 2.263 20 30 HEEDHN CCOC(=O)CON=C(C(=O)N[C@H](C)c1ccc(-n2ccnc2C)cc1)c1ccn[nH]1 ZINC000772342276 1079832835 /nfs/dbraw/zinc/83/28/35/1079832835.db2.gz MKOWKNBKFPTHFE-CQSZACIVSA-N 0 3 424.461 2.065 20 30 HEEDHN N#CC(C(=O)C=C1CCSCC1)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000772642437 1079982607 /nfs/dbraw/zinc/98/26/07/1079982607.db2.gz WJLPPTKBNPOSOB-LBPRGKRZSA-N 0 3 403.416 2.467 20 30 HEEDHN CCN(CC)C(=O)N1CCC(C(=O)C(C#N)C(=O)NCc2ccc(F)cc2F)CC1 ZINC000786555616 1080684537 /nfs/dbraw/zinc/68/45/37/1080684537.db2.gz WKUXOCAOWAWSAO-KRWDZBQOSA-N 0 3 420.460 2.464 20 30 HEEDHN C[C@@H](NC(=O)C(C#N)C(=O)Cn1cnc([N+](=O)[O-])n1)c1ccc(Cl)cc1Cl ZINC000787051796 1080972703 /nfs/dbraw/zinc/97/27/03/1080972703.db2.gz JHGZFVAGUUGATJ-LDYMZIIASA-N 0 3 411.205 2.079 20 30 HEEDHN COC(=O)[C@H]1CNCCN1C(F)(F)c1cc(-c2ccc(C#N)cc2)nnc1Cl ZINC001164630613 719138234 /nfs/dbraw/zinc/13/82/34/719138234.db2.gz JVXPXHLAXRKOGH-OAHLLOKOSA-N 0 3 407.808 2.165 20 30 HEEDHN CSc1nc(Cl)c(C=NO)c(N2C[C@H]3CN(Cc4cnn(C)c4)CC[C@@H]3C2)n1 ZINC001164764553 721097714 /nfs/dbraw/zinc/09/77/14/721097714.db2.gz ICYNSFSKAMFFLS-ZIAGYGMSSA-N 0 3 421.958 2.352 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)NC[C@@H]2CCC[N@@H+](CC(C)C)C2)ccc1F ZINC000746277818 1078842159 /nfs/dbraw/zinc/84/21/59/1078842159.db2.gz TTYBJKJYCWTLDA-INIZCTEOSA-N 0 3 411.543 2.388 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)NC[C@@H]2CCC[N@H+](CC(C)C)C2)ccc1F ZINC000746277818 1078842162 /nfs/dbraw/zinc/84/21/62/1078842162.db2.gz TTYBJKJYCWTLDA-INIZCTEOSA-N 0 3 411.543 2.388 20 30 HEEDHN C[C@H](OC[C@@H]1CCCCO1)C(=O)C(C#N)C(=O)Nc1ccc(C(=O)N(C)C)cc1 ZINC000746417539 1078914860 /nfs/dbraw/zinc/91/48/60/1078914860.db2.gz ZRMJNKISMDRTFA-WBAXXEDZSA-N 0 3 401.463 2.010 20 30 HEEDHN N#CC(C(=O)CCc1nc(-c2ccoc2)no1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000740535207 1076187991 /nfs/dbraw/zinc/18/79/91/1076187991.db2.gz KYGWCNYGHULOSI-CQSZACIVSA-N 0 3 408.370 2.381 20 30 HEEDHN CN(CCN1CCN(S(=O)(=O)c2cccc(F)c2C#N)CC1)Cc1ccccc1 ZINC000742293136 1076819515 /nfs/dbraw/zinc/81/95/15/1076819515.db2.gz LGTUEYJUPDDUAG-UHFFFAOYSA-N 0 3 416.522 2.136 20 30 HEEDHN CC[NH+](CC)CCC[C@H](C)NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742567325 1076853998 /nfs/dbraw/zinc/85/39/98/1076853998.db2.gz NGPKCNOOSNPBNX-HOTGVXAUSA-N 0 3 408.568 2.130 20 30 HEEDHN CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC[C@@H]([NH+](CC)CC)C1 ZINC000742902048 1076895066 /nfs/dbraw/zinc/89/50/66/1076895066.db2.gz VSARPTURGBWBTF-AEFFLSMTSA-N 0 3 420.579 2.227 20 30 HEEDHN CN(Cc1ccccc1)[C@@H]1CCN(CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)C1 ZINC000743378082 1077044814 /nfs/dbraw/zinc/04/48/14/1077044814.db2.gz VSFYHVIVCUEDFW-QPPBQGQZSA-N 0 3 417.513 2.489 20 30 HEEDHN CN(C)CCN(Cc1ccc(F)c(F)c1)C(=O)NCCNc1ccc(C#N)cn1 ZINC000744845054 1077606401 /nfs/dbraw/zinc/60/64/01/1077606401.db2.gz ISOIEAIOKZFEQE-UHFFFAOYSA-N 0 3 402.449 2.417 20 30 HEEDHN Cc1nc(Cn2cc(C(=O)C(C#N)C(=O)Nc3cccc4ccccc43)nn2)no1 ZINC000786308158 1080556011 /nfs/dbraw/zinc/55/60/11/1080556011.db2.gz PLKODQKLUGJUCH-HNNXBMFYSA-N 0 3 401.386 2.132 20 30 HEEDHN Cc1c(CC(=O)C(C#N)C(=O)NCc2ccc(F)c(F)c2)nnn1-c1ccccc1 ZINC000786565430 1080692090 /nfs/dbraw/zinc/69/20/90/1080692090.db2.gz REWZBHQOXXBHMR-INIZCTEOSA-N 0 3 409.396 2.422 20 30 HEEDHN N#CC(C(=O)CCCNC(=O)c1ccsc1)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787061024 1081002227 /nfs/dbraw/zinc/00/22/27/1081002227.db2.gz AOWJEZZHJYNGOF-MRXNPFEDSA-N 0 3 414.443 2.192 20 30 HEEDHN N#CC(C(=O)CCCNC(=O)c1ccsc1)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787061023 1081002287 /nfs/dbraw/zinc/00/22/87/1081002287.db2.gz AOWJEZZHJYNGOF-INIZCTEOSA-N 0 3 414.443 2.192 20 30 HEEDHN N#Cc1cc(N2CCN3C[C@@H](Oc4cncnc4)C[C@@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001164749938 720802363 /nfs/dbraw/zinc/80/23/63/720802363.db2.gz UVAULAUWNUMHRN-SJORKVTESA-N 0 3 417.429 2.147 20 30 HEEDHN Cn1cc(CN2CC[C@@H]3CN(c4ccc(C5(C#N)CCOCC5)cn4)C[C@@H]3C2)cn1 ZINC001164761328 721188627 /nfs/dbraw/zinc/18/86/27/721188627.db2.gz AOJVBXYOGILAJL-UXHICEINSA-N 0 3 406.534 2.345 20 30 HEEDHN N#C[C@@H](C(=O)CN1CCC(OCCN2CCCC2)CC1)c1nc2ccccc2c(=O)[nH]1 ZINC000745989390 1078721204 /nfs/dbraw/zinc/72/12/04/1078721204.db2.gz URWSMYJTZRMUEP-IBGZPJMESA-N 0 3 423.517 2.088 20 30 HEEDHN N#C[C@H](C(=O)CN1CCC(OCCN2CCCC2)CC1)c1nc2ccccc2c(=O)[nH]1 ZINC000745989391 1078721393 /nfs/dbraw/zinc/72/13/93/1078721393.db2.gz URWSMYJTZRMUEP-LJQANCHMSA-N 0 3 423.517 2.088 20 30 HEEDHN COc1ccccc1NC(=O)C(C#N)C(=O)c1cnn2cc(Br)cnc12 ZINC000770098708 1078722470 /nfs/dbraw/zinc/72/24/70/1078722470.db2.gz GYDHHVLQOYLXDS-LLVKDONJSA-N 0 3 414.219 2.462 20 30 HEEDHN CCCCOc1ccccc1C=c1sc(=C(C#N)C#N)n(C2CCN(C)CC2)c1=O ZINC000766391748 1078947250 /nfs/dbraw/zinc/94/72/50/1078947250.db2.gz DLXHPFXZNVMNBB-UHFFFAOYSA-N 0 3 422.554 2.382 20 30 HEEDHN N#CCN1CCC(OC(=O)C2CCN(c3ccccc3Br)C2=O)CC1 ZINC000770728451 1078953993 /nfs/dbraw/zinc/95/39/93/1078953993.db2.gz XYEHZDCCDBACJK-CQSZACIVSA-N 0 3 406.280 2.333 20 30 HEEDHN COc1ccc(C)cc1[C@]1(C)NC(=O)N(CC(=O)C(C#N)c2nc(C)cs2)C1=O ZINC000771564900 1079387305 /nfs/dbraw/zinc/38/73/05/1079387305.db2.gz DXGYMOTVAHRXOD-RBZFPXEDSA-N 0 3 412.471 2.412 20 30 HEEDHN C=CCN1CCN(C)C2(CCN([C@H]3CCCN(C(=O)c4ccccc4)C3)CC2)C1=O ZINC001169774440 1079394970 /nfs/dbraw/zinc/39/49/70/1079394970.db2.gz XAZKJOQRYAEXNO-NRFANRHFSA-N 0 3 410.562 2.086 20 30 HEEDHN Cc1nnc(-c2cccc(C#N)c2)n1CN1CCC(C(=O)NCC(F)(F)F)CC1 ZINC000739839889 1076087691 /nfs/dbraw/zinc/08/76/91/1076087691.db2.gz VFOGMJVNEDHLFR-UHFFFAOYSA-N 0 3 406.412 2.473 20 30 HEEDHN CC(C)[N@@H+](C)CC1CCN(C(=O)C[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC000742585842 1076853611 /nfs/dbraw/zinc/85/36/11/1076853611.db2.gz LZFNQCLABKJPJH-INIZCTEOSA-N 0 3 420.579 2.083 20 30 HEEDHN CC(C)[N@H+](C)CC1CCN(C(=O)C[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC000742585842 1076853612 /nfs/dbraw/zinc/85/36/12/1076853612.db2.gz LZFNQCLABKJPJH-INIZCTEOSA-N 0 3 420.579 2.083 20 30 HEEDHN C[C@@H](CC(=O)NCCCCC[NH+]1CCCCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742663894 1076861769 /nfs/dbraw/zinc/86/17/69/1076861769.db2.gz JIRYXWCVIWEUII-KRWDZBQOSA-N 0 3 420.579 2.276 20 30 HEEDHN CN(CCCC(=O)C(C#N)C(=O)Nc1ccccc1)C1=NS(=O)(=O)c2ccccc21 ZINC000744028915 1077299055 /nfs/dbraw/zinc/29/90/55/1077299055.db2.gz OEUWZJWAUKHJRP-QGZVFWFLSA-N 0 3 424.482 2.195 20 30 HEEDHN N#Cc1ccc(C2=CCN(CCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1 ZINC000767742255 1080060950 /nfs/dbraw/zinc/06/09/50/1080060950.db2.gz RXGYHUKTXQAXBH-UHFFFAOYSA-N 0 3 421.501 2.323 20 30 HEEDHN CCCCc1ccc(NC(=O)C(C#N)C(=O)c2cn(Cc3noc(C)n3)nn2)cc1 ZINC000786315533 1080559375 /nfs/dbraw/zinc/55/93/75/1080559375.db2.gz ZUINIUZEBRLXDI-MRXNPFEDSA-N 0 3 407.434 2.322 20 30 HEEDHN Cc1cccc(CNC(=O)C(C#N)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1 ZINC000786540983 1080653082 /nfs/dbraw/zinc/65/30/82/1080653082.db2.gz NORTXOAHLRQMQZ-NEPXVJNWSA-N 0 3 414.531 2.046 20 30 HEEDHN N#Cc1cc2c(nc1N1CC[C@@H]3CN(Cc4cccnc4)CCO[C@@H]3C1)CCOC2 ZINC001164983330 722150488 /nfs/dbraw/zinc/15/04/88/722150488.db2.gz UFZGXQXMWFHWSL-XMSQKQJNSA-N 0 3 405.502 2.148 20 30 HEEDHN C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCN(Cc3cccc(C)c3)C2)cc1 ZINC001169149252 1079166081 /nfs/dbraw/zinc/16/60/81/1079166081.db2.gz IIBHNEKMHLDEAJ-HXUWFJFHSA-N 0 3 413.543 2.464 20 30 HEEDHN CCOC(=O)[C@@H]1CC[C@@H](N2CCC(NC(=O)Nc3ccc(C#N)cc3)CC2)CO1 ZINC001169421947 1079279740 /nfs/dbraw/zinc/27/97/40/1079279740.db2.gz PERKICKGMLWFAW-MOPGFXCFSA-N 0 3 400.479 2.255 20 30 HEEDHN CC[C@@H](C#N)Oc1cc(CNC(=O)N[C@H](C)CCN2CCN(C)CC2)ccc1OC ZINC000771321656 1079286192 /nfs/dbraw/zinc/28/61/92/1079286192.db2.gz ORSBUAABSCHBAK-MJGOQNOKSA-N 0 3 417.554 2.201 20 30 HEEDHN COc1ccc(C(=O)C(C#N)C(=O)Nc2ccc(C(=O)N(C)C)cc2)nc1Cl ZINC000766840825 1079431360 /nfs/dbraw/zinc/43/13/60/1079431360.db2.gz JNKJVWMZMHELTB-ZDUSSCGKSA-N 0 3 400.822 2.407 20 30 HEEDHN CCOC(=O)c1cc(C#N)c(C)nc1N1CCN([C@H]2CCCC3(C2)OCCO3)CC1 ZINC001169954545 1079492218 /nfs/dbraw/zinc/49/22/18/1079492218.db2.gz BZVZJJICVSENJE-SFHVURJKSA-N 0 3 414.506 2.246 20 30 HEEDHN N#CC(C(=O)NC1CCCCC1)C(=O)[C@@H]1CCCN(C(=O)COc2ccccc2)C1 ZINC000741430327 1076523696 /nfs/dbraw/zinc/52/36/96/1076523696.db2.gz KDUYUUFPTZZJIB-XLIONFOSSA-N 0 3 411.502 2.462 20 30 HEEDHN C[C@@H](CC(=O)Nc1ccc(C[NH+](C)C)cc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742517140 1076849242 /nfs/dbraw/zinc/84/92/42/1076849242.db2.gz BPMCZCONZPBVLM-AWEZNQCLSA-N 0 3 400.504 2.204 20 30 HEEDHN CN(Cc1ccccc1)[C@@H]1CCN(CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)C1 ZINC000743378093 1077045099 /nfs/dbraw/zinc/04/50/99/1077045099.db2.gz VSFYHVIVCUEDFW-ZJSXRUAMSA-N 0 3 417.513 2.489 20 30 HEEDHN C#CCOc1cc(F)ccc1NC(=O)C(=O)N(CCN(C)C)Cc1ccc(C#N)cc1 ZINC000743889419 1077183275 /nfs/dbraw/zinc/18/32/75/1077183275.db2.gz IUEPGISCCJCGDF-UHFFFAOYSA-N 0 3 422.460 2.238 20 30 HEEDHN C=CCN1CCC(NC(=O)C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)CC1 ZINC000743946266 1077276328 /nfs/dbraw/zinc/27/63/28/1077276328.db2.gz JDUGERQSBLHEJI-UHFFFAOYSA-N 0 3 404.898 2.172 20 30 HEEDHN CC(C)NC(=O)C(C#N)C(=O)[C@H]1CCCN(C(=O)N2CCc3sccc3C2)C1 ZINC000744033290 1077309464 /nfs/dbraw/zinc/30/94/64/1077309464.db2.gz OJZSXMNHQGBZIW-HOTGVXAUSA-N 0 3 402.520 2.172 20 30 HEEDHN CS(=O)(=O)c1ccc(OCCCC(=O)C(C#N)C(=O)NCc2ccccc2)cc1 ZINC000744936016 1077664098 /nfs/dbraw/zinc/66/40/98/1077664098.db2.gz LHJCEEURNVQRML-LJQANCHMSA-N 0 3 414.483 2.274 20 30 HEEDHN C#CCN1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)CC1 ZINC000745371718 1077813309 /nfs/dbraw/zinc/81/33/09/1077813309.db2.gz RLEBEGAYUFDZNS-KRWDZBQOSA-N 0 3 403.548 2.391 20 30 HEEDHN Cc1cncc(C=CC(=O)C(C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)c1 ZINC000772554177 1079961025 /nfs/dbraw/zinc/96/10/25/1079961025.db2.gz MGQXQJAMGVNWPF-SFAKSCPVSA-N 0 3 408.370 2.430 20 30 HEEDHN CCN(C[C@H](C)C#N)C(=O)COC(=O)c1ccc(CN2CCC(CO)CC2)cc1 ZINC000785710335 1080218165 /nfs/dbraw/zinc/21/81/65/1080218165.db2.gz PDXRPSUUSQCKAT-QGZVFWFLSA-N 0 3 401.507 2.056 20 30 HEEDHN CC[C@H](C#N)Oc1cc(CNC(=O)N[C@@H](C)CCN2CCN(C)CC2)ccc1OC ZINC000771321661 1079286000 /nfs/dbraw/zinc/28/60/00/1079286000.db2.gz ORSBUAABSCHBAK-PKOBYXMFSA-N 0 3 417.554 2.201 20 30 HEEDHN C#CCN1CCC(C(=O)Nc2cc(S(=O)(=O)NC(C)(C)C)ccc2OC)CC1 ZINC000739597649 1076064903 /nfs/dbraw/zinc/06/49/03/1076064903.db2.gz BBAMJHOUIFBGIN-UHFFFAOYSA-N 0 3 407.536 2.056 20 30 HEEDHN CN(C)C(=O)c1ccc(NC(=O)C(C#N)C(=O)CCCc2nc(C3CC3)no2)cc1 ZINC000740534360 1076187906 /nfs/dbraw/zinc/18/79/06/1076187906.db2.gz HAERKURHOWXOFJ-MRXNPFEDSA-N 0 3 409.446 2.319 20 30 HEEDHN CN(C)C(=O)c1ccc(NC(=O)C(C#N)C(=O)CCc2nc(-c3ccoc3)no2)cc1 ZINC000740534822 1076188316 /nfs/dbraw/zinc/18/83/16/1076188316.db2.gz ICXVYLXHRNZFKV-INIZCTEOSA-N 0 3 421.413 2.312 20 30 HEEDHN COc1cc(C#N)ccc1OCCN(C)CCN1CCN(C(=O)OC(C)(C)C)CC1 ZINC000740878490 1076279381 /nfs/dbraw/zinc/27/93/81/1076279381.db2.gz IUCDTQZSWLXWJA-UHFFFAOYSA-N 0 3 418.538 2.430 20 30 HEEDHN CC(C)(C)OC(=O)CSCC(=O)C(C#N)c1nc(N)nc(Nc2ccccc2)n1 ZINC000741430854 1076523100 /nfs/dbraw/zinc/52/31/00/1076523100.db2.gz MUTBPVDXIPMVMT-CYBMUJFWSA-N 0 3 414.491 2.449 20 30 HEEDHN COCCc1nnc(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)n1N ZINC000742459001 1076840463 /nfs/dbraw/zinc/84/04/63/1076840463.db2.gz PQJMAMIYKOJQED-CYBMUJFWSA-N 0 3 414.516 2.273 20 30 HEEDHN COCCc1nnc(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)n1N ZINC000742459002 1076840481 /nfs/dbraw/zinc/84/04/81/1076840481.db2.gz PQJMAMIYKOJQED-ZDUSSCGKSA-N 0 3 414.516 2.273 20 30 HEEDHN C[C@@H](CC(=O)NCC(C)(C)[N@@H+]1CCC[C@@H](C)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742572639 1076852635 /nfs/dbraw/zinc/85/26/35/1076852635.db2.gz FHSQXIFRACOZIL-CVEARBPZSA-N 0 3 420.579 2.130 20 30 HEEDHN C[C@@H](CC(=O)NCC(C)(C)[N@H+]1CCC[C@@H](C)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742572639 1076852638 /nfs/dbraw/zinc/85/26/38/1076852638.db2.gz FHSQXIFRACOZIL-CVEARBPZSA-N 0 3 420.579 2.130 20 30 HEEDHN CN(C)CCN(Cc1ccc(F)cc1F)C(=O)NCCNc1ccc(C#N)cn1 ZINC000744845186 1077606208 /nfs/dbraw/zinc/60/62/08/1077606208.db2.gz MBQCSLKZTBVPOC-UHFFFAOYSA-N 0 3 402.449 2.417 20 30 HEEDHN C[C@@H](CC(=O)N1CCC(CCC[NH+](C)C)CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000767129822 1079694495 /nfs/dbraw/zinc/69/44/95/1079694495.db2.gz WWPCHBNCXXUHSW-INIZCTEOSA-N 0 3 420.579 2.084 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCC(CCC[NH+](C)C)CC2)ccc1F ZINC000767129479 1079694755 /nfs/dbraw/zinc/69/47/55/1079694755.db2.gz SUZXXVKBFVPAIS-UHFFFAOYSA-N 0 3 411.543 2.484 20 30 HEEDHN C#CCCN(CN1C(=O)N[C@]2(CCCN(Cc3ccccc3)C2)C1=O)CC(F)(F)F ZINC000767497839 1079891420 /nfs/dbraw/zinc/89/14/20/1079891420.db2.gz NADJLHNILJCRNO-FQEVSTJZSA-N 0 3 422.451 2.418 20 30 HEEDHN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccc(CN2CCC(CO)CC2)cc1 ZINC000785715699 1080224915 /nfs/dbraw/zinc/22/49/15/1080224915.db2.gz VZHIJAJDTYNIFB-UZUQRXQVSA-N 0 3 415.534 2.491 20 30 HEEDHN CC(C)N1CCN(c2cccc(NC(=O)CCNC(=O)C3N=CC=CC3=O)c2)CC1 ZINC000767930729 1080228526 /nfs/dbraw/zinc/22/85/26/1080228526.db2.gz HOHDPHMNFMMWDZ-DQRAZIAOSA-N 0 3 411.506 2.072 20 30 HEEDHN C[C@@H](C(=O)C(C#N)C(=O)NCc1ccc(F)cc1F)n1nnc(-c2ccccc2)n1 ZINC000786565806 1080692302 /nfs/dbraw/zinc/69/23/02/1080692302.db2.gz YYZDUTWSBBHVFW-BLLLJJGKSA-N 0 3 410.384 2.205 20 30 HEEDHN C[C@H](C(=O)C(C#N)C(=O)NCc1ccc(F)c(F)c1)n1nnc(-c2ccccc2)n1 ZINC000786572410 1080698697 /nfs/dbraw/zinc/69/86/97/1080698697.db2.gz PJEHWPOOLJHQPT-DOMZBBRYSA-N 0 3 410.384 2.205 20 30 HEEDHN N#CC(C(=O)CCc1nc(-c2ccco2)no1)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787058853 1080999736 /nfs/dbraw/zinc/99/97/36/1080999736.db2.gz BSRSFUNSVWKOPV-CQSZACIVSA-N 0 3 409.358 2.196 20 30 HEEDHN CNC(=O)CN1CCCC12CCN(c1ccc([C@@H](C#N)c3ccccc3F)nn1)CC2 ZINC001164687311 719729662 /nfs/dbraw/zinc/72/96/62/719729662.db2.gz VVRFHBISYMXIDV-SFHVURJKSA-N 0 3 422.508 2.452 20 30 HEEDHN CC[C@H](C#N)Oc1cccc(CNC(=O)NC[C@@H](C)CN2CCN(CC)CC2)c1 ZINC000745819831 1078663945 /nfs/dbraw/zinc/66/39/45/1078663945.db2.gz FARNZESWDROGCC-UYAOXDASSA-N 0 3 401.555 2.440 20 30 HEEDHN COc1ccccc1NC(=O)C(C#N)C(=O)c1nccn2c(Br)cnc12 ZINC000770098033 1078722549 /nfs/dbraw/zinc/72/25/49/1078722549.db2.gz BKTWSCNQNLYVLQ-SNVBAGLBSA-N 0 3 414.219 2.462 20 30 HEEDHN N#Cc1ccc(CN(CCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)C2CC2)cc1 ZINC000746115682 1078803651 /nfs/dbraw/zinc/80/36/51/1078803651.db2.gz XNPXKENXYWKIAF-UHFFFAOYSA-N 0 3 409.490 2.199 20 30 HEEDHN COc1ccc(C(=O)C(C#N)C(=O)Nc2ccccn2)nc1I ZINC000770362750 1078830807 /nfs/dbraw/zinc/83/08/07/1078830807.db2.gz WKGIRHUUAGHMKF-VIFPVBQESA-N 0 3 422.182 2.051 20 30 HEEDHN N#Cc1ccc(CN2C(=O)CN(CN3CCCN(Cc4ccccc4)CC3)C2=O)cc1 ZINC000738022515 1075952257 /nfs/dbraw/zinc/95/22/57/1075952257.db2.gz JZWHCIZISBBWMH-UHFFFAOYSA-N 0 3 417.513 2.488 20 30 HEEDHN N#CC(C(=O)NC1CCCCC1)C(=O)[C@H]1CCCN(C(=O)COc2ccccc2)C1 ZINC000741430316 1076523740 /nfs/dbraw/zinc/52/37/40/1076523740.db2.gz KDUYUUFPTZZJIB-FXAWDEMLSA-N 0 3 411.502 2.462 20 30 HEEDHN C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CC[C@@H](C[NH+]3CCCCC3)C2)ccc1F ZINC000742117307 1076747559 /nfs/dbraw/zinc/74/75/59/1076747559.db2.gz AMVJGWJBGLTFOA-INIZCTEOSA-N 0 3 409.527 2.238 20 30 HEEDHN C[C@H](CC(=O)NC[C@]1([NH+](C)C)CCC[C@@H](C)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742571176 1076852349 /nfs/dbraw/zinc/85/23/49/1076852349.db2.gz YKLKLQIVCUZCPC-ZOCZFRKYSA-N 0 3 420.579 2.130 20 30 HEEDHN COc1ccc(NC(=O)C(C#N)C(=O)c2ccc(CNC(C)=O)s2)cc1OC ZINC000743450246 1077051540 /nfs/dbraw/zinc/05/15/40/1077051540.db2.gz YUNKKQCTSUFSRV-CQSZACIVSA-N 0 3 401.444 2.363 20 30 HEEDHN C#CCN1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1 ZINC000745363112 1077814737 /nfs/dbraw/zinc/81/47/37/1077814737.db2.gz LBYLEUVCXIVRQC-UHFFFAOYSA-N 0 3 403.548 2.453 20 30 HEEDHN N#Cc1ccc([C@@H](OC(=O)c2ccc(CN3CCC(CO)CC3)cc2)C(N)=O)cc1 ZINC000785714588 1080223058 /nfs/dbraw/zinc/22/30/58/1080223058.db2.gz ZXCSKACHJHCVAS-OAQYLSRUSA-N 0 3 407.470 2.146 20 30 HEEDHN CC(C)N1CCN(c2cccc(NC(=O)CCNC(=O)C3N=CC=CC3=O)c2)CC1 ZINC000767930731 1080228382 /nfs/dbraw/zinc/22/83/82/1080228382.db2.gz HOHDPHMNFMMWDZ-QURGRASLSA-N 0 3 411.506 2.072 20 30 HEEDHN Cc1cccc(CNC(=O)C(C#N)C(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]23)c1 ZINC000786540985 1080653172 /nfs/dbraw/zinc/65/31/72/1080653172.db2.gz NORTXOAHLRQMQZ-ZAWLATJESA-N 0 3 414.531 2.046 20 30 HEEDHN N#CC(C(=O)COc1ccc2ccc(=O)oc2c1)C(=O)NCc1ccc(F)c(F)c1 ZINC000786572733 1080697413 /nfs/dbraw/zinc/69/74/13/1080697413.db2.gz RQSPXXWCSSPBJB-OAHLLOKOSA-N 0 3 412.348 2.475 20 30 HEEDHN C#CCNS(=O)(=O)c1ccc(C(=O)OCC2CCN(Cc3ccco3)CC2)cc1 ZINC000772686144 1080727193 /nfs/dbraw/zinc/72/71/93/1080727193.db2.gz XSQZWRNYQCDQMW-UHFFFAOYSA-N 0 3 416.499 2.260 20 30 HEEDHN N#Cc1cnc2cnc(Cl)cc2c1N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1 ZINC001164740302 720638077 /nfs/dbraw/zinc/63/80/77/720638077.db2.gz IKTMKGPHXIUMQE-LSDHHAIUSA-N 0 3 407.865 2.287 20 30 HEEDHN