smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(C([O-])=C(C#N)C(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1[N+](=O)[O-] ZINC000747105486 1078097559 /nfs/dbraw/zinc/09/75/59/1078097559.db2.gz AZYRAEORWSDCOS-KRWDZBQOSA-N -1 3 408.414 2.820 20 30 HFEDHM CCc1ccc(C([O-])=C(C#N)C(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1[N+](=O)[O-] ZINC000747105490 1078097608 /nfs/dbraw/zinc/09/76/08/1078097608.db2.gz AZYRAEORWSDCOS-QGZVFWFLSA-N -1 3 408.414 2.820 20 30 HFEDHM O=C(C#Cc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC000790772019 1078129582 /nfs/dbraw/zinc/12/95/82/1078129582.db2.gz JPPYZTMUUYVMCU-UHFFFAOYSA-N -1 3 402.372 2.747 20 30 HFEDHM N#Cc1ccncc1N1CC[NH+](Cc2c([O-])ccc(C(=O)c3ccccc3)c2[O-])CC1 ZINC000793682645 1078253867 /nfs/dbraw/zinc/25/38/67/1078253867.db2.gz ZOPLXBKVBMHRIP-UHFFFAOYSA-N -1 3 414.465 2.918 20 30 HFEDHM CO[C@]1(C)CCCN(C(=O)[C@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC000794180306 1078381856 /nfs/dbraw/zinc/38/18/56/1078381856.db2.gz PNHSKNRDRXKMHM-LAUBAEHRSA-N -1 3 421.563 2.557 20 30 HFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)Cc1cnccc1C ZINC000794199227 1078384025 /nfs/dbraw/zinc/38/40/25/1078384025.db2.gz XHXRLQYCGJSPGU-GOSISDBHSA-N -1 3 414.531 2.646 20 30 HFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCCCOC1CCCC1 ZINC000747190482 1078523080 /nfs/dbraw/zinc/52/30/80/1078523080.db2.gz GSUQYVXRISLMGF-SFHVURJKSA-N -1 3 421.563 2.605 20 30 HFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCC1(C(F)(F)F)CC1 ZINC000804605675 1078650818 /nfs/dbraw/zinc/65/08/18/1078650818.db2.gz PWKHKNQMENSPIZ-ZDUSSCGKSA-N -1 3 417.453 2.599 20 30 HFEDHM CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)N2CCc3cc(C#N)ccc32)ccc1F ZINC001129759605 1078703382 /nfs/dbraw/zinc/70/33/82/1078703382.db2.gz QUTHOVUOCOGSJQ-UHFFFAOYSA-N -1 3 401.463 2.977 20 30 HFEDHM C[C@@H](CC(=O)N1CCc2cc(Cl)ccc2C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000790983733 1077269522 /nfs/dbraw/zinc/26/95/22/1077269522.db2.gz XDRPZJNPIWLOCB-ZDUSSCGKSA-N -1 3 417.918 2.742 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)OCc2ccc(OC)c(C#N)c2)ccc1F ZINC000747023808 1077484794 /nfs/dbraw/zinc/48/47/94/1077484794.db2.gz XAQHLLDYCCAFHG-UHFFFAOYSA-N -1 3 404.419 2.527 20 30 HFEDHM C[C@H](CC(=O)[C@H](C#N)c1nccc2ccccc21)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000792105546 1077698796 /nfs/dbraw/zinc/69/87/96/1077698796.db2.gz MMNPNXPKGBCEPW-KDOFPFPSSA-N -1 3 418.478 2.928 20 30 HFEDHM C[C@H](CC(=O)Nc1cccc2c1OC(C)(C)C2)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000789885763 1077836899 /nfs/dbraw/zinc/83/68/99/1077836899.db2.gz YRYBGHICYNXGNW-CYBMUJFWSA-N -1 3 413.499 2.856 20 30 HFEDHM COc1ccc(CNC(=O)c2ccc(F)c(S(=O)(=O)[N-]C(C)(C)C)c2)cc1C#N ZINC000746877223 1077938311 /nfs/dbraw/zinc/93/83/11/1077938311.db2.gz OWRNTJGEDSKSDQ-UHFFFAOYSA-N -1 3 419.478 2.713 20 30 HFEDHM CS(=O)(=O)c1cc(C([O-])=C(C#N)C(=O)Nc2ccc(F)c(Cl)c2)ccc1F ZINC000793125935 1078072343 /nfs/dbraw/zinc/07/23/43/1078072343.db2.gz QQWLZFLODZWSRT-LLVKDONJSA-N -1 3 412.801 2.983 20 30 HFEDHM C#CC[C@H](Cc1ccccc1)OC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000793380599 1078154698 /nfs/dbraw/zinc/15/46/98/1078154698.db2.gz XCCWPWQOKLNDCN-FUHWJXTLSA-N -1 3 410.495 2.682 20 30 HFEDHM C=CCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc2c(cc1[O-])n(C)c(=O)n2C ZINC000794209455 1078393601 /nfs/dbraw/zinc/39/36/01/1078393601.db2.gz COPUCQHEDBZFBA-UHFFFAOYSA-N -1 3 419.441 2.585 20 30 HFEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCc2cccc(S(C)(=O)=O)c21 ZINC001129549144 1078540579 /nfs/dbraw/zinc/54/05/79/1078540579.db2.gz KRYPDNNAYPJCLO-UHFFFAOYSA-N -1 3 413.499 2.591 20 30 HFEDHM CC1(C(=O)[N-]S(=O)(=O)Cc2cccc(C#N)c2)CCN(Cc2ccccc2)CC1 ZINC000805871555 1079313494 /nfs/dbraw/zinc/31/34/94/1079313494.db2.gz LRVXYIAHBUTMRS-UHFFFAOYSA-N -1 3 411.527 2.807 20 30 HFEDHM CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CCN(Cc2ccccc2)CC1 ZINC000805912941 1079330267 /nfs/dbraw/zinc/33/02/67/1079330267.db2.gz LRNAFXILZAYMAE-UHFFFAOYSA-N -1 3 403.548 2.819 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OC[C@@H]1CCCSC1 ZINC000806046192 1079412586 /nfs/dbraw/zinc/41/25/86/1079412586.db2.gz LTMHSWFHQQHLSG-HOCLYGCPSA-N -1 3 410.561 2.970 20 30 HFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1nccc2ccncc21 ZINC000788163125 1077072304 /nfs/dbraw/zinc/07/23/04/1077072304.db2.gz FGCPLNLATNSHCO-QGZVFWFLSA-N -1 3 423.498 2.866 20 30 HFEDHM C[N-]S(=O)(=O)c1cc(C(=O)N(CCC(F)(F)F)CC(F)(F)F)ccc1F ZINC000791153029 1077310407 /nfs/dbraw/zinc/31/04/07/1077310407.db2.gz FIAZXSUMHBHBJR-UHFFFAOYSA-N -1 3 410.311 2.691 20 30 HFEDHM N#Cc1cc(COC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3F)c[nH]2)ccn1 ZINC000747022380 1077482865 /nfs/dbraw/zinc/48/28/65/1077482865.db2.gz TUTNXGRWGGVTOU-UHFFFAOYSA-N -1 3 400.391 2.578 20 30 HFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCCCC1CCOCC1 ZINC000789544647 1077637500 /nfs/dbraw/zinc/63/75/00/1077637500.db2.gz NZHVEIGTSUMFEU-SFHVURJKSA-N -1 3 422.547 2.890 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCCC1CC(OCC)C1 ZINC000789855337 1077839484 /nfs/dbraw/zinc/83/94/84/1077839484.db2.gz KZIYIILMJPRFNH-HTWSVDAQSA-N -1 3 421.563 2.605 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC(C2CCCC2)C1 ZINC000794195319 1078383648 /nfs/dbraw/zinc/38/36/48/1078383648.db2.gz OIYQIAGRIJOOOK-SFHVURJKSA-N -1 3 403.548 2.933 20 30 HFEDHM C#CC[C@@H](Cc1ccccc1)NC(=O)c1c(F)ccc(S(=O)(=O)[N-]C2CC2)c1F ZINC000804452691 1078492578 /nfs/dbraw/zinc/49/25/78/1078492578.db2.gz LJEMAJUFBJTASW-INIZCTEOSA-N -1 3 418.465 2.770 20 30 HFEDHM C=C(C)CN(Cc1ccc(CO)o1)C(=O)c1ccc(F)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000804465823 1078529079 /nfs/dbraw/zinc/52/90/79/1078529079.db2.gz SHRSWBBDBPRJHD-UHFFFAOYSA-N -1 3 422.478 2.570 20 30 HFEDHM C#C[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OC)c(F)cc1Br)C(C)(C)C ZINC000805146660 1078945128 /nfs/dbraw/zinc/94/51/28/1078945128.db2.gz JGQIXAZZPADVEK-CYBMUJFWSA-N -1 3 406.273 2.701 20 30 HFEDHM CCCNC(=O)OC[C@H]1CCCCN1C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000805416322 1079076311 /nfs/dbraw/zinc/07/63/11/1079076311.db2.gz VCIAFKZKQSNXCQ-MRXNPFEDSA-N -1 3 402.495 2.726 20 30 HFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OC[C@H]1CCCSC1 ZINC000806046309 1079412277 /nfs/dbraw/zinc/41/22/77/1079412277.db2.gz GBFBFFAUPKKCAQ-ZBFHGGJFSA-N -1 3 410.561 2.826 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@@H](C(C)C)C(F)(F)F ZINC000787696238 1076915742 /nfs/dbraw/zinc/91/57/42/1076915742.db2.gz OIZVZERUKGUUJB-ZFWWWQNUSA-N -1 3 419.469 2.987 20 30 HFEDHM CCCC[C@H](N=C1[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1n[nH]c(C)c1Cl ZINC000790975388 1077268488 /nfs/dbraw/zinc/26/84/88/1077268488.db2.gz JKIDWEHQOHBNSE-LBPRGKRZSA-N -1 3 409.899 2.608 20 30 HFEDHM Cc1ccnc(COC(=O)[C@@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)c1 ZINC000791256978 1077349668 /nfs/dbraw/zinc/34/96/68/1077349668.db2.gz FLOOGPYENOMNQQ-QGZVFWFLSA-N -1 3 401.488 2.587 20 30 HFEDHM CCOC(=O)c1nnc(-c2cccc(CNC(=O)NCc3cc(C#N)ccc3F)c2)[n-]1 ZINC000789038126 1077390978 /nfs/dbraw/zinc/39/09/78/1077390978.db2.gz HCNVVAIGGZZLJW-UHFFFAOYSA-N -1 3 422.420 2.659 20 30 HFEDHM CCOC(=O)c1nc(-c2cccc(CNC(=O)NCc3cc(C#N)ccc3F)c2)n[n-]1 ZINC000789038126 1077390983 /nfs/dbraw/zinc/39/09/83/1077390983.db2.gz HCNVVAIGGZZLJW-UHFFFAOYSA-N -1 3 422.420 2.659 20 30 HFEDHM CC1(C)CN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)c2cccc(Cl)c21 ZINC000746817707 1077571049 /nfs/dbraw/zinc/57/10/49/1077571049.db2.gz SJILCPORUKPRGB-UHFFFAOYSA-N -1 3 403.891 2.703 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](CCC)[C@H](O)c2ccccc2)ccc1F ZINC000792564776 1077912934 /nfs/dbraw/zinc/91/29/34/1077912934.db2.gz XTWKNVPBBUPQAR-AZUAARDMSA-N -1 3 420.506 2.922 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H](C(C)C)[C@H](O)c2ccccc2)ccc1F ZINC000790396221 1078024643 /nfs/dbraw/zinc/02/46/43/1078024643.db2.gz DLTISIOADQMNTE-WOJBJXKFSA-N -1 3 420.506 2.778 20 30 HFEDHM C[C@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)c1ccc(-c2cccnc2)cc1 ZINC000747319067 1079573838 /nfs/dbraw/zinc/57/38/38/1079573838.db2.gz LAIQXLFTQGJWBX-HNNXBMFYSA-N -1 3 420.494 2.665 20 30 HFEDHM C#CCN(C(=O)NCC[N-]S(=O)(=O)c1cccc(Cl)c1Cl)C1CCCC1 ZINC000807455374 1080634595 /nfs/dbraw/zinc/63/45/95/1080634595.db2.gz LCDQRGOTJXCIFJ-UHFFFAOYSA-N -1 3 418.346 2.859 20 30 HFEDHM C=CCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)[N-]C(=O)c1cccs1 ZINC000746927919 1078066167 /nfs/dbraw/zinc/06/61/67/1078066167.db2.gz FDOZLDXDWNBGCC-UHFFFAOYSA-N -1 3 411.439 2.612 20 30 HFEDHM COCC1(C/N=C\c2c([O-])c(C)ncc2CO)CCN(C(=O)OC(C)(C)C)CC1 ZINC000790574518 1078066838 /nfs/dbraw/zinc/06/68/38/1078066838.db2.gz MUTQDGZEOJRQEN-JJFYIABZSA-N -1 3 407.511 2.671 20 30 HFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC(C2CCCC2)C1 ZINC000794196389 1078383863 /nfs/dbraw/zinc/38/38/63/1078383863.db2.gz KYVIHLAQSMAWOV-SFHVURJKSA-N -1 3 403.548 2.788 20 30 HFEDHM Cc1cscc1CNC(=O)[C@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000787602668 1076888494 /nfs/dbraw/zinc/88/84/94/1076888494.db2.gz HQAAXUVQZWMOEB-INIZCTEOSA-N -1 3 405.545 2.826 20 30 HFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1ccn(CCC)c1 ZINC000788170240 1077074174 /nfs/dbraw/zinc/07/41/74/1077074174.db2.gz HJJOXBRWSCSMID-GOSISDBHSA-N -1 3 416.547 2.812 20 30 HFEDHM N#Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)cc2)cc1Br ZINC000788479074 1077173217 /nfs/dbraw/zinc/17/32/17/1077173217.db2.gz XJNMEYVLQBIBRP-UHFFFAOYSA-N -1 3 422.304 2.958 20 30 HFEDHM C#CCn1ccc(CN(CCOC)C(=O)Nc2ccc(-c3cc(=O)[n-]c(C)n3)cc2)n1 ZINC000788534274 1077205044 /nfs/dbraw/zinc/20/50/44/1077205044.db2.gz RLLCVNVCRVOATP-UHFFFAOYSA-N -1 3 420.473 2.668 20 30 HFEDHM CCOC(=O)c1ccc(NC(=O)C(C#N)=C([O-])c2nnn(CC3CCCC3)c2C)cc1 ZINC000789403498 1077561491 /nfs/dbraw/zinc/56/14/91/1077561491.db2.gz LYTQWVZOTYXLEZ-SFHVURJKSA-N -1 3 423.473 2.915 20 30 HFEDHM CSC1(CNC(=O)[C@@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CCC1 ZINC000790079698 1077924608 /nfs/dbraw/zinc/92/46/08/1077924608.db2.gz KXEDHWRWYAMVJB-OAHLLOKOSA-N -1 3 409.577 2.542 20 30 HFEDHM CCO[C@H](CCNC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C1CCCC1 ZINC000746878954 1077948305 /nfs/dbraw/zinc/94/83/05/1077948305.db2.gz HYEGMBASIQTCHT-MAUKXSAKSA-N -1 3 421.563 2.605 20 30 HFEDHM CCN(C)C(=O)OC[C@@H]1CCCCN1C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000805286901 1080771274 /nfs/dbraw/zinc/77/12/74/1080771274.db2.gz OLQNFBWBCKTEPY-INIZCTEOSA-N -1 3 402.495 2.678 20 30 HFEDHM COc1ccc(NC(=O)C(C#N)=C([O-])c2ccc(F)c(S(C)(=O)=O)c2)cc1Cl ZINC000793126688 1078072169 /nfs/dbraw/zinc/07/21/69/1078072169.db2.gz VEPSASPMBFFDJN-LBPRGKRZSA-N -1 3 424.837 2.852 20 30 HFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC(C)(C)[C@@H]1C1CC1 ZINC000793411952 1078159511 /nfs/dbraw/zinc/15/95/11/1078159511.db2.gz MTXNKNMAWBNZLT-WMZOPIPTSA-N -1 3 403.548 2.787 20 30 HFEDHM CCCNc1ccccc1NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000790869738 1078166701 /nfs/dbraw/zinc/16/67/01/1078166701.db2.gz HGPKNLQBIZTCDX-CQSZACIVSA-N -1 3 400.504 2.964 20 30 HFEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCC1CCSCC1 ZINC000747145033 1078278930 /nfs/dbraw/zinc/27/89/30/1078278930.db2.gz WMUFKLMRUDQDOG-MRXNPFEDSA-N -1 3 410.561 2.826 20 30 HFEDHM C[C@H](CC(=O)N[C@H]1CCCc2ccc(F)cc21)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000794057115 1078367084 /nfs/dbraw/zinc/36/70/84/1078367084.db2.gz WIPVWEQUGMWXTK-ACJLOTCBSA-N -1 3 415.490 2.837 20 30 HFEDHM Cc1cc([N-]S(=O)(=O)c2cnc(C)c(C#N)c2)cc(N2CCN(C(C)C)CC2)c1 ZINC000794035487 1078370695 /nfs/dbraw/zinc/37/06/95/1078370695.db2.gz ZNKJSPQSFCSDPL-UHFFFAOYSA-N -1 3 413.547 2.901 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)Cc1cnccc1C ZINC000794199231 1078384215 /nfs/dbraw/zinc/38/42/15/1078384215.db2.gz XHXRLQYCGJSPGU-SFHVURJKSA-N -1 3 414.531 2.646 20 30 HFEDHM COc1cc(OC)cc(C(=O)Nc2ccc([O-])c(C(=O)N3CC[C@](F)(C#N)C3)c2)c1 ZINC000787376299 1076779824 /nfs/dbraw/zinc/77/98/24/1076779824.db2.gz DXFOLKZUVMWHKQ-NRFANRHFSA-N -1 3 413.405 2.739 20 30 HFEDHM N#Cc1ccc2c(c1)CC[C@H]2NC(=O)c1c(F)ccc(S(=O)(=O)[N-]C2CC2)c1F ZINC000787841991 1076960738 /nfs/dbraw/zinc/96/07/38/1076960738.db2.gz CXSQAAPCWVJRPH-MRXNPFEDSA-N -1 3 417.437 2.694 20 30 HFEDHM COC(=O)COc1ccc(/C=C/C(=O)c2cc(OC)c([O-])cc2OC)cc1[N+](=O)[O-] ZINC000788731336 1077274168 /nfs/dbraw/zinc/27/41/68/1077274168.db2.gz JRWDPGSMVIWMEV-GQCTYLIASA-N -1 3 417.370 2.766 20 30 HFEDHM C=CCn1c(=O)c2ccc(C(=O)NC[C@H]3N(C)CCCC3(C)C)cc2[n-]c1=S ZINC000791063008 1077287255 /nfs/dbraw/zinc/28/72/55/1077287255.db2.gz UOIWBBNSIJGOJO-QGZVFWFLSA-N -1 3 400.548 2.721 20 30 HFEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)NCCCCc1ccc(Cl)s1 ZINC000791077584 1077291604 /nfs/dbraw/zinc/29/16/04/1077291604.db2.gz SNHVNBRMWXZPMC-UHFFFAOYSA-N -1 3 411.936 2.579 20 30 HFEDHM C=CCN(CCOC)C(=O)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl ZINC000791352609 1077391358 /nfs/dbraw/zinc/39/13/58/1077391358.db2.gz NYGVGHJAHXCXCP-UHFFFAOYSA-N -1 3 407.319 2.709 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N(C)[C@H](COC)Cc2ccccc2)ccc1F ZINC000789693848 1077731565 /nfs/dbraw/zinc/73/15/65/1077731565.db2.gz SKMJHKLRQUEINN-SFHVURJKSA-N -1 3 420.506 2.620 20 30 HFEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCc1nnc(-c2ccc(F)cc2)n1C ZINC000789716111 1077754117 /nfs/dbraw/zinc/75/41/17/1077754117.db2.gz LBSYEDHPNVGKMH-UHFFFAOYSA-N -1 3 409.421 2.886 20 30 HFEDHM CCOC(=O)c1nnc(-c2cccc(CNC(=O)Cc3ccccc3CC#N)c2)[n-]1 ZINC000790159793 1077961910 /nfs/dbraw/zinc/96/19/10/1077961910.db2.gz KWKSAVOBHJLSJM-UHFFFAOYSA-N -1 3 403.442 2.573 20 30 HFEDHM CCOC(=O)c1nc(-c2cccc(CNC(=O)Cc3ccccc3CC#N)c2)n[n-]1 ZINC000790159793 1077961911 /nfs/dbraw/zinc/96/19/11/1077961911.db2.gz KWKSAVOBHJLSJM-UHFFFAOYSA-N -1 3 403.442 2.573 20 30 HFEDHM CSc1nc(Cl)c(C=N[O-])c(N2CCC3(CC2)c2ncc(C)n2CCN3C)n1 ZINC001164917934 721813871 /nfs/dbraw/zinc/81/38/71/721813871.db2.gz QXSFJPYHTNVURR-UHFFFAOYSA-N -1 3 421.958 2.606 20 30 HFEDHM CN1C(=S)N=NC1Cc1csc([N-]C(=O)c2cc(-c3cccc(C#N)c3)no2)n1 ZINC000790523600 1078050293 /nfs/dbraw/zinc/05/02/93/1078050293.db2.gz FAESVXZHUPBXGV-UHFFFAOYSA-N -1 3 423.483 2.930 20 30 HFEDHM Cc1ncc(CO)c(/C=N/Cc2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)c1[O-] ZINC000790574373 1078066655 /nfs/dbraw/zinc/06/66/55/1078066655.db2.gz LQBRYXQONBRINF-ODCIPOBUSA-N -1 3 402.394 2.629 20 30 HFEDHM C[C@@H](CC(=O)OCCCCc1nccs1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000793363722 1078148692 /nfs/dbraw/zinc/14/86/92/1078148692.db2.gz PYYFRFYZHURWQH-ZDUSSCGKSA-N -1 3 407.517 2.526 20 30 HFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCC1CCSCC1 ZINC000747142760 1078276629 /nfs/dbraw/zinc/27/66/29/1078276629.db2.gz OHIGWWRKQSKPBP-MRXNPFEDSA-N -1 3 410.561 2.970 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCC1CCSCC1 ZINC000747142757 1078276775 /nfs/dbraw/zinc/27/67/75/1078276775.db2.gz OHIGWWRKQSKPBP-INIZCTEOSA-N -1 3 410.561 2.970 20 30 HFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1cc2ccccn2n1 ZINC000804377369 1078453403 /nfs/dbraw/zinc/45/34/03/1078453403.db2.gz ZSYGTAWIYLUUJX-MRXNPFEDSA-N -1 3 411.487 2.570 20 30 HFEDHM C#C[C@H](NC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1[O-])c1ccc(Cl)cc1F ZINC000804418782 1078468913 /nfs/dbraw/zinc/46/89/13/1078468913.db2.gz WFXFOWQIPZHKPZ-INIZCTEOSA-N -1 3 415.783 2.771 20 30 HFEDHM C#C[C@H](NC(=O)c1nn(-c2ccc(F)cc2)c([O-])cc1=O)c1ccc(Cl)cc1F ZINC000804418782 1078468915 /nfs/dbraw/zinc/46/89/15/1078468915.db2.gz WFXFOWQIPZHKPZ-INIZCTEOSA-N -1 3 415.783 2.771 20 30 HFEDHM C#CC[C@H](Cc1ccccc1)NC(=O)C[C@@H](C)[N-]S(=O)(=O)c1cccnc1Cl ZINC000804456439 1078494350 /nfs/dbraw/zinc/49/43/50/1078494350.db2.gz AEIYVGWNACSUJE-NVXWUHKLSA-N -1 3 419.934 2.543 20 30 HFEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCC2(CCC2)CC1 ZINC000804623627 1078675167 /nfs/dbraw/zinc/67/51/67/1078675167.db2.gz DPVZRZJXXWUITE-QGZVFWFLSA-N -1 3 403.548 2.933 20 30 HFEDHM CC[C@H](NC(=O)[C@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(F)(F)F ZINC000787684386 1076910350 /nfs/dbraw/zinc/91/03/50/1076910350.db2.gz HOJVBSXCWAECGW-JSGCOSHPSA-N -1 3 405.442 2.597 20 30 HFEDHM COc1ccc(NC(=O)C(C#N)=C([O-])c2cnc(Br)c(OC)c2)cc1 ZINC000788350868 1077107563 /nfs/dbraw/zinc/10/75/63/1077107563.db2.gz IOXYJZFADIMNMP-ZDUSSCGKSA-N -1 3 404.220 2.822 20 30 HFEDHM CCCC[C@@H](N=C1[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1n[nH]c(C)c1Cl ZINC000790975386 1077268477 /nfs/dbraw/zinc/26/84/77/1077268477.db2.gz JKIDWEHQOHBNSE-GFCCVEGCSA-N -1 3 409.899 2.608 20 30 HFEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1 ZINC000746966212 1077290034 /nfs/dbraw/zinc/29/00/34/1077290034.db2.gz WOBVGORQVXOHEH-UHFFFAOYSA-N -1 3 422.485 2.689 20 30 HFEDHM Cc1cc(S(=O)(=O)[N-][C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)sc1Cl ZINC000788905830 1077348181 /nfs/dbraw/zinc/34/81/81/1077348181.db2.gz UMGJZGSGVBXTCD-GHMZBOCLSA-N -1 3 405.929 2.747 20 30 HFEDHM N#Cc1cc(COC(=O)CC[N-]S(=O)(=O)c2c(Cl)cccc2Cl)ccn1 ZINC000747007706 1077394989 /nfs/dbraw/zinc/39/49/89/1077394989.db2.gz QRDXSRQAGMYMOI-UHFFFAOYSA-N -1 3 414.270 2.672 20 30 HFEDHM CC(=O)c1cc(C([O-])=C(C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)ccc1C ZINC000789405939 1077562297 /nfs/dbraw/zinc/56/22/97/1077562297.db2.gz PZGRKYWUKWXRFE-OAHLLOKOSA-N -1 3 423.381 2.838 20 30 HFEDHM Cc1cccc2c1OCC[C@H]2OC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000789495688 1077595533 /nfs/dbraw/zinc/59/55/33/1077595533.db2.gz UJWYDDUMNBFDRT-WMLDXEAASA-N -1 3 414.483 2.879 20 30 HFEDHM C#CCn1ccc(CN(CC)C(=O)c2c[n-]c3c(OC(F)(F)F)cccc3c2=O)n1 ZINC000790115221 1077942951 /nfs/dbraw/zinc/94/29/51/1077942951.db2.gz MGBUVDFFXNOBLS-UHFFFAOYSA-N -1 3 418.375 2.919 20 30 HFEDHM CCOC(=O)c1nnc(-c2cccc(CNC(=O)C=Cc3ccccc3C#N)c2)[n-]1 ZINC000790156997 1077961439 /nfs/dbraw/zinc/96/14/39/1077961439.db2.gz COUIGMOGAORHII-KHPPLWFESA-N -1 3 401.426 2.850 20 30 HFEDHM CCOC(=O)c1nc(-c2cccc(CNC(=O)C=Cc3ccccc3C#N)c2)n[n-]1 ZINC000790156997 1077961444 /nfs/dbraw/zinc/96/14/44/1077961444.db2.gz COUIGMOGAORHII-KHPPLWFESA-N -1 3 401.426 2.850 20 30 HFEDHM C[C@@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)c1ccc(-c2cccnc2)cc1 ZINC000747319068 1079573738 /nfs/dbraw/zinc/57/37/38/1079573738.db2.gz LAIQXLFTQGJWBX-OAHLLOKOSA-N -1 3 420.494 2.665 20 30 HFEDHM CCOC(=O)c1ccc(NC(=O)C(C#N)=C([O-])c2cnc(OC)c(Cl)c2)cc1 ZINC000793123259 1078071239 /nfs/dbraw/zinc/07/12/39/1078071239.db2.gz FTVJUKIUTVPGIF-CQSZACIVSA-N -1 3 401.806 2.881 20 30 HFEDHM O=C(C#Cc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000790771159 1078128740 /nfs/dbraw/zinc/12/87/40/1078128740.db2.gz CWOBLJIAXXRMHQ-UHFFFAOYSA-N -1 3 402.372 2.747 20 30 HFEDHM CCCCCCC[C@@]1(C)NC(=O)N([N-]C(=O)c2cc3c(cc2OC)OCO3)C1=O ZINC000793985515 1078356385 /nfs/dbraw/zinc/35/63/85/1078356385.db2.gz CIPORSUTPHJTOQ-HXUWFJFHSA-N -1 3 405.451 2.740 20 30 HFEDHM C=C(C)CN(Cc1cnn(C(C)C)c1)C(=O)c1ccc(F)c(S(=O)(=O)[N-]C)c1 ZINC000804558260 1078593004 /nfs/dbraw/zinc/59/30/04/1078593004.db2.gz AZJGGZCCYPZEID-UHFFFAOYSA-N -1 3 408.499 2.730 20 30 HFEDHM COc1ccc(N2CC[C@H](CNC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)C2)cc1 ZINC001129991819 1078757594 /nfs/dbraw/zinc/75/75/94/1078757594.db2.gz YUERQHSOMCUOOY-QGZVFWFLSA-N -1 3 408.502 2.860 20 30 HFEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCC[C@H]1COC(=O)NC(C)C ZINC000804931040 1078788327 /nfs/dbraw/zinc/78/83/27/1078788327.db2.gz HPAFSTNKFHKWGO-INIZCTEOSA-N -1 3 402.495 2.724 20 30 HFEDHM C#Cc1cccc(NC(=O)C[N-]S(=O)(=O)c2c(F)cccc2OC(F)(F)F)c1 ZINC000804959236 1078799615 /nfs/dbraw/zinc/79/96/15/1078799615.db2.gz GBOLIFQZPKWGNI-UHFFFAOYSA-N -1 3 416.352 2.623 20 30 HFEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(Br)c(C#N)n1 ZINC001130036224 1078818144 /nfs/dbraw/zinc/81/81/44/1078818144.db2.gz FYSLUWFZZZESMV-UHFFFAOYSA-N -1 3 400.236 2.876 20 30 HFEDHM N#Cc1cccnc1OC1CCC([N-]S(=O)(=O)c2cnc(Cl)c(F)c2)CC1 ZINC000805074032 1078905245 /nfs/dbraw/zinc/90/52/45/1078905245.db2.gz DDSYKRILGKVTND-UHFFFAOYSA-N -1 3 410.858 2.809 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCOc3c(C)cc(C)cc32)ccc1F ZINC001130489016 1079412595 /nfs/dbraw/zinc/41/25/95/1079412595.db2.gz CUHZTRSELFGYOP-UHFFFAOYSA-N -1 3 404.463 2.946 20 30 HFEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1cccc2cc[nH]c21 ZINC000787368954 1076776228 /nfs/dbraw/zinc/77/62/28/1076776228.db2.gz YJBAWJNGAILTKA-GOSISDBHSA-N -1 3 424.526 2.938 20 30 HFEDHM Cc1[nH]nc(NC(=O)c2cc(S(=O)(=O)[N-]C3CC3)c(Cl)cc2Cl)c1C#N ZINC000788176297 1077067115 /nfs/dbraw/zinc/06/71/15/1077067115.db2.gz PTKBKIZOZKAICG-UHFFFAOYSA-N -1 3 414.274 2.590 20 30 HFEDHM Cc1cc(C)c(N2CC[C@@H]([N-]S(=O)(=O)c3ccc(C#N)cc3F)C2=O)c(C)c1 ZINC000788951692 1077359758 /nfs/dbraw/zinc/35/97/58/1077359758.db2.gz NZJNDKBSXAPVKI-QGZVFWFLSA-N -1 3 401.463 2.706 20 30 HFEDHM COc1cc(C([O-])=C(C#N)C(=O)Nc2ccc(C(=O)N(C)C)cc2)cc([N+](=O)[O-])c1C ZINC000791772401 1077547105 /nfs/dbraw/zinc/54/71/05/1077547105.db2.gz AOIIDEXMKCJVDC-INIZCTEOSA-N -1 3 424.413 2.575 20 30 HFEDHM COc1ccc(NC(=O)C(C#N)=C([O-])c2cn(-c3cc(C)cc(F)c3)nn2)cc1OC ZINC000789403881 1077561557 /nfs/dbraw/zinc/56/15/57/1077561557.db2.gz OQWZGUVBPULPHV-MRXNPFEDSA-N -1 3 423.404 2.693 20 30 HFEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H]1CCCN(c2cc(C#N)ccn2)C1 ZINC000791975448 1077616748 /nfs/dbraw/zinc/61/67/48/1077616748.db2.gz KTVUHNVGNPCULZ-QGZVFWFLSA-N -1 3 405.458 2.687 20 30 HFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCc2ccc(F)cc21 ZINC000746873575 1077921370 /nfs/dbraw/zinc/92/13/70/1077921370.db2.gz VHFNVQPMRGGDSU-KRWDZBQOSA-N -1 3 415.490 2.868 20 30 HFEDHM Cc1cc(F)ccc1CN(C)C(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000792651633 1077959008 /nfs/dbraw/zinc/95/90/08/1077959008.db2.gz FLMJBSVMFAMRMH-CQSZACIVSA-N -1 3 403.479 2.610 20 30 HFEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCN(c2ccccc2C#N)CC1 ZINC000747336666 1079864330 /nfs/dbraw/zinc/86/43/30/1079864330.db2.gz SJNMOJPREXBOLB-UHFFFAOYSA-N -1 3 403.486 2.865 20 30 HFEDHM CSc1nc(Cl)c(C=N[O-])c(N2CCN(CCOc3ccccc3)CC2)n1 ZINC001165045306 721954793 /nfs/dbraw/zinc/95/47/93/721954793.db2.gz SAKSEDMNNLRBMQ-UHFFFAOYSA-N -1 3 407.927 2.861 20 30 HFEDHM CS(=O)(=O)c1cc(C([O-])=C(C#N)C(=O)Nc2ccc(F)c(Cl)c2)ccc1F ZINC000793125963 1078072325 /nfs/dbraw/zinc/07/23/25/1078072325.db2.gz QQWLZFLODZWSRT-NSHDSACASA-N -1 3 412.801 2.983 20 30 HFEDHM C[C@H](CC(=O)OCCCCc1nccs1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000793363720 1078148648 /nfs/dbraw/zinc/14/86/48/1078148648.db2.gz PYYFRFYZHURWQH-CYBMUJFWSA-N -1 3 407.517 2.526 20 30 HFEDHM CCOC(=O)Nc1ccc([N-]S(=O)(=O)CC2(C(=O)OC)CCCCC2)cc1C#N ZINC000793411586 1078159528 /nfs/dbraw/zinc/15/95/28/1078159528.db2.gz KNJJYKVUZZYZTF-UHFFFAOYSA-N -1 3 423.491 2.992 20 30 HFEDHM Cc1ccncc1CN(C)C(=O)[C@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000794201027 1078384289 /nfs/dbraw/zinc/38/42/89/1078384289.db2.gz MSCMRAFVPMSGME-SFHVURJKSA-N -1 3 414.531 2.502 20 30 HFEDHM CCCOc1ccc(C(C)(C)NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1 ZINC000794358419 1078424677 /nfs/dbraw/zinc/42/46/77/1078424677.db2.gz XCYQTJLDDDSJAQ-UHFFFAOYSA-N -1 3 415.515 2.565 20 30 HFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1cnc(C(C)C)nc1 ZINC000794410443 1078429404 /nfs/dbraw/zinc/42/94/04/1078429404.db2.gz DMYWKZHGRDUCTJ-MRXNPFEDSA-N -1 3 415.519 2.836 20 30 HFEDHM C#C[C@H](NC(=O)C[N-]S(=O)(=O)c1ccc(Cl)s1)c1ccc(Cl)cc1F ZINC000804416141 1078485161 /nfs/dbraw/zinc/48/51/61/1078485161.db2.gz ATQFNULWQFDNLM-LBPRGKRZSA-N -1 3 421.302 2.963 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2Cc3ccc(C(C)=O)cc3C2)ccc1F ZINC001129780380 1078489467 /nfs/dbraw/zinc/48/94/67/1078489467.db2.gz YBRDPSXSGTXCEH-UHFFFAOYSA-N -1 3 402.447 2.649 20 30 HFEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](O)c1ccc(OC(F)(F)F)cc1 ZINC000747222158 1078753212 /nfs/dbraw/zinc/75/32/12/1078753212.db2.gz DUEXROYTPZEBLV-KRWDZBQOSA-N -1 3 423.391 2.957 20 30 HFEDHM C[C@@H](CC(=O)OCCc1ccccc1Cl)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000805480409 1079093490 /nfs/dbraw/zinc/09/34/90/1079093490.db2.gz RDCKMUUQZCRPJD-ZDUSSCGKSA-N -1 3 406.891 2.943 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1nccc2ccncc21 ZINC000788163123 1077072360 /nfs/dbraw/zinc/07/23/60/1077072360.db2.gz FGCPLNLATNSHCO-KRWDZBQOSA-N -1 3 423.498 2.866 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)Cc1ccn(CC)c1 ZINC000790992828 1077263461 /nfs/dbraw/zinc/26/34/61/1077263461.db2.gz OYCUCADWJDUSRQ-SFHVURJKSA-N -1 3 416.547 2.764 20 30 HFEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)OCCc1cccc(Cl)c1Cl ZINC000788881094 1077328548 /nfs/dbraw/zinc/32/85/48/1077328548.db2.gz LDHPWSCGDWGMTE-UHFFFAOYSA-N -1 3 413.282 2.818 20 30 HFEDHM C[C@H](CC(=O)N1CCC(CC(F)(F)F)CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000791320061 1077372342 /nfs/dbraw/zinc/37/23/42/1077372342.db2.gz BDJIBBJTJVEQMU-GFCCVEGCSA-N -1 3 417.453 2.695 20 30 HFEDHM COC(=O)c1ccc(C=N[N-]S(=O)(=O)Cc2ccccc2)c(Br)c1 ZINC000789001018 1077377970 /nfs/dbraw/zinc/37/79/70/1077377970.db2.gz SXDXWYPLFNQOGE-UHFFFAOYSA-N -1 3 411.277 2.689 20 30 HFEDHM Cc1ccc(-n2cccn2)cc1NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000789313220 1077510884 /nfs/dbraw/zinc/51/08/84/1077510884.db2.gz YTLGQMKJXHAGSE-OAHLLOKOSA-N -1 3 423.498 2.637 20 30 HFEDHM COc1cc(C([O-])=C(C#N)C(=O)Nc2ccc3c(c2)OCCO3)cc([N+](=O)[O-])c1C ZINC000791773839 1077548139 /nfs/dbraw/zinc/54/81/39/1077548139.db2.gz QOICTVABJQIQQP-CQSZACIVSA-N -1 3 411.370 2.644 20 30 HFEDHM COc1cc(C([O-])=C(C#N)C(=O)Nc2ccc3c(c2)OCCO3)cc([N+](=O)[O-])c1C ZINC000791773838 1077548190 /nfs/dbraw/zinc/54/81/90/1077548190.db2.gz QOICTVABJQIQQP-AWEZNQCLSA-N -1 3 411.370 2.644 20 30 HFEDHM C[C@H](CC(=O)OCC#Cc1ccccc1Cl)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000747071828 1077830339 /nfs/dbraw/zinc/83/03/39/1077830339.db2.gz VHYVLBYHIREQHD-CQSZACIVSA-N -1 3 416.886 2.752 20 30 HFEDHM CCOC(=O)c1nnc(-c2cccc(CNC(=O)c3ccc(C=NOC)cc3)c2)[n-]1 ZINC000790160906 1077962231 /nfs/dbraw/zinc/96/22/31/1077962231.db2.gz WDKVKAMSDRFLFN-UHFFFAOYSA-N -1 3 407.430 2.559 20 30 HFEDHM CCOC(=O)c1nc(-c2cccc(CNC(=O)c3ccc(C=NOC)cc3)c2)n[n-]1 ZINC000790160906 1077962234 /nfs/dbraw/zinc/96/22/34/1077962234.db2.gz WDKVKAMSDRFLFN-UHFFFAOYSA-N -1 3 407.430 2.559 20 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CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCC1(C(F)(F)F)CC1 ZINC000804605674 1078650868 /nfs/dbraw/zinc/65/08/68/1078650868.db2.gz PWKHKNQMENSPIZ-CYBMUJFWSA-N -1 3 417.453 2.599 20 30 HFEDHM Cc1ccc(Cl)c2sc(NC(=O)C/N=C3/[N-]S(=O)(=O)c4ccccc43)nc21 ZINC000804922497 1078743507 /nfs/dbraw/zinc/74/35/07/1078743507.db2.gz UCXJDRVDWQFCRG-UHFFFAOYSA-N -1 3 420.903 2.935 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2cccc(C(=O)N(C)CC)c2)ccc1F ZINC000805451722 1079101480 /nfs/dbraw/zinc/10/14/80/1079101480.db2.gz PPOVJVZDUHKBFC-UHFFFAOYSA-N -1 3 419.478 2.634 20 30 HFEDHM Cc1cc(Cl)nc(COC(=O)C[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)c1 ZINC000805969330 1079379521 /nfs/dbraw/zinc/37/95/21/1079379521.db2.gz XOTJJTPJJNRBBT-GFCCVEGCSA-N -1 3 407.879 2.604 20 30 HFEDHM N#Cc1ccc(C[N-]S(=O)(=O)c2cc(Cl)c(Br)cc2F)nc1 ZINC000788076183 1077053459 /nfs/dbraw/zinc/05/34/59/1077053459.db2.gz XMMAOWGYWYAUCN-UHFFFAOYSA-N -1 3 404.648 2.987 20 30 HFEDHM COC(=O)c1sc(S(=O)(=O)[N-]Cc2ccc(C#N)cc2F)c(C)c1Cl ZINC000788617063 1077229519 /nfs/dbraw/zinc/22/95/19/1077229519.db2.gz DFANCPHQYLCNMU-UHFFFAOYSA-N -1 3 402.856 2.986 20 30 HFEDHM CCCCCCC[C@@]1(C)NC(=O)N([N-]S(=O)(=O)c2ccc(CN(C)C)cc2)C1=O ZINC000788681872 1077249339 /nfs/dbraw/zinc/24/93/39/1077249339.db2.gz ZQKYIRUDJGJHRW-HXUWFJFHSA-N -1 3 424.567 2.613 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2NCCOC)ccc1F ZINC000790970624 1077258866 /nfs/dbraw/zinc/25/88/66/1077258866.db2.gz MHICPDZJIZWOSE-UHFFFAOYSA-N -1 3 407.467 2.601 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCO[C@@H](C(C)(C)C)C1 ZINC000791084860 1077281105 /nfs/dbraw/zinc/28/11/05/1077281105.db2.gz YCTZDZMICBWTMU-FUHWJXTLSA-N -1 3 421.563 2.557 20 30 HFEDHM C=CCn1c(=O)c2ccc(C(=O)NC[C@@H]3N(C)CCCC3(C)C)cc2[n-]c1=S ZINC000791063007 1077287191 /nfs/dbraw/zinc/28/71/91/1077287191.db2.gz UOIWBBNSIJGOJO-KRWDZBQOSA-N -1 3 400.548 2.721 20 30 HFEDHM Cc1ccn(-c2ccc(NC(=O)C[C@@H](C)/N=C3/[N-]S(=O)(=O)c4ccccc43)cc2)n1 ZINC000791439885 1077407840 /nfs/dbraw/zinc/40/78/40/1077407840.db2.gz SECJSPVFTOHJBL-OAHLLOKOSA-N -1 3 423.498 2.637 20 30 HFEDHM Cc1cccc2c1OCC[C@H]2OC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000789495686 1077595561 /nfs/dbraw/zinc/59/55/61/1077595561.db2.gz UJWYDDUMNBFDRT-RHSMWYFYSA-N -1 3 414.483 2.879 20 30 HFEDHM CS(=O)(=O)[N-]c1ccc(C(=O)O[C@@H]2CCCN(c3ccc(F)cc3C#N)C2)cc1 ZINC000789479681 1077609894 /nfs/dbraw/zinc/60/98/94/1077609894.db2.gz OEDCGPZCDWNMMP-GOSISDBHSA-N -1 3 417.462 2.895 20 30 HFEDHM C#Cc1cncc(C(=O)NCc2cccc([N-]S(=O)(=O)c3ccc(OC)cc3)c2)c1 ZINC000806868879 1080070976 /nfs/dbraw/zinc/07/09/76/1080070976.db2.gz YWWGQGXLPRWQGT-UHFFFAOYSA-N -1 3 421.478 2.802 20 30 HFEDHM CSc1nc(Cl)c(C=N[O-])c(N2C[C@@H]3CN(Cc4nccs4)C[C@H]3C2)n1 ZINC001164789984 721400975 /nfs/dbraw/zinc/40/09/75/721400975.db2.gz VWAANTIANUQNMN-QWRGUYRKSA-N -1 3 410.956 2.685 20 30 HFEDHM C#CC[C@H](Cc1ccccc1)NC(=O)c1c(F)ccc(S(=O)(=O)[N-]C2CC2)c1F ZINC000804452692 1078492642 /nfs/dbraw/zinc/49/26/42/1078492642.db2.gz LJEMAJUFBJTASW-MRXNPFEDSA-N -1 3 418.465 2.770 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N(CC(=C)C)Cc2ccc(CO)o2)ccc1F ZINC000804461384 1078501817 /nfs/dbraw/zinc/50/18/17/1078501817.db2.gz YNXRWJAYYHUMIV-UHFFFAOYSA-N -1 3 422.478 2.594 20 30 HFEDHM CCCNC(=O)OC[C@@H]1CCCCN1C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000805416321 1079075894 /nfs/dbraw/zinc/07/58/94/1079075894.db2.gz VCIAFKZKQSNXCQ-INIZCTEOSA-N -1 3 402.495 2.726 20 30 HFEDHM C[C@H]1CCN(CCC(=O)Nc2sccc2C#N)[C@@H](C)[C@H]1[N-]C(=O)C(F)(F)F ZINC000805787451 1079254116 /nfs/dbraw/zinc/25/41/16/1079254116.db2.gz PXLOEFORCIMXIW-MJVIPROJSA-N -1 3 402.442 2.726 20 30 HFEDHM CCC1(CC)Oc2ccc(NC(=O)C/N=C3/[N-]S(=O)(=O)c4ccccc43)cc2O1 ZINC000787367010 1076774975 /nfs/dbraw/zinc/77/49/75/1076774975.db2.gz WIYWSOVIVIFIDB-UHFFFAOYSA-N -1 3 415.471 2.651 20 30 HFEDHM COC(=O)c1sc(S(=O)(=O)[N-]CCOc2ccc(C#N)cc2)c(C)c1Cl ZINC000788635678 1077240548 /nfs/dbraw/zinc/24/05/48/1077240548.db2.gz VNMWJGKNKJPOAM-UHFFFAOYSA-N -1 3 414.892 2.726 20 30 HFEDHM CCNc1cc(C)ccc1NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000790976648 1077268522 /nfs/dbraw/zinc/26/85/22/1077268522.db2.gz KEZOKPCFJVXRJT-CQSZACIVSA-N -1 3 400.504 2.883 20 30 HFEDHM Cc1cc(=O)[n-]c(C(C)(C)NCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)n1 ZINC001170273361 1077925927 /nfs/dbraw/zinc/92/59/27/1077925927.db2.gz NRUUMECOXHRYMN-UHFFFAOYSA-N -1 3 406.408 2.502 20 30 HFEDHM CSc1nc(Cl)c(C=N[O-])c(N2C[C@H]3CN(Cc4nccs4)C[C@@H]3C2)n1 ZINC001164789981 721401076 /nfs/dbraw/zinc/40/10/76/721401076.db2.gz VWAANTIANUQNMN-GHMZBOCLSA-N -1 3 410.956 2.685 20 30 HFEDHM CSc1nc(Cl)c(C=N[O-])c(N2C[C@H]3CN(Cc4nccs4)C[C@H]3C2)n1 ZINC001164789982 721401114 /nfs/dbraw/zinc/40/11/14/721401114.db2.gz VWAANTIANUQNMN-PHIMTYICSA-N -1 3 410.956 2.685 20 30 HFEDHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=NC1CN2CCC1CC2 ZINC000793090795 1078066415 /nfs/dbraw/zinc/06/64/15/1078066415.db2.gz GDTRAAWYOHBSIM-UHFFFAOYSA-N -1 3 415.475 2.889 20 30 HFEDHM Cc1ncc(CO)c(/C=N\Cc2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)c1[O-] ZINC000790574374 1078066636 /nfs/dbraw/zinc/06/66/36/1078066636.db2.gz LQBRYXQONBRINF-WNFQYIGGSA-N -1 3 402.394 2.629 20 30 HFEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC(C2CCCC2)C1 ZINC000794196388 1078383913 /nfs/dbraw/zinc/38/39/13/1078383913.db2.gz KYVIHLAQSMAWOV-GOSISDBHSA-N -1 3 403.548 2.788 20 30 HFEDHM C[C@H](CC(=O)N1Cc2cccc(Cl)c2C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000805271248 1079002981 /nfs/dbraw/zinc/00/29/81/1079002981.db2.gz GQYHVTAEQJYOFH-GFCCVEGCSA-N -1 3 403.891 2.700 20 30 HFEDHM COc1ccc(C[N-]S(=O)(=O)c2cc(Br)cnc2Cl)cc1C#N ZINC000746679704 1076804421 /nfs/dbraw/zinc/80/44/21/1076804421.db2.gz BFVZLGGMNYJYEI-UHFFFAOYSA-N -1 3 416.684 2.856 20 30 HFEDHM COc1ccc(NC(=O)C(C#N)=C([O-])c2cnc(Br)c(OC)c2)cc1 ZINC000788350866 1077107518 /nfs/dbraw/zinc/10/75/18/1077107518.db2.gz IOXYJZFADIMNMP-CYBMUJFWSA-N -1 3 404.220 2.822 20 30 HFEDHM CCNc1cc(C)ccc1NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000790976646 1077268433 /nfs/dbraw/zinc/26/84/33/1077268433.db2.gz KEZOKPCFJVXRJT-AWEZNQCLSA-N -1 3 400.504 2.883 20 30 HFEDHM Cc1cc(S(=O)(=O)[N-][C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)sc1Cl ZINC000788905832 1077348169 /nfs/dbraw/zinc/34/81/69/1077348169.db2.gz UMGJZGSGVBXTCD-MNOVXSKESA-N -1 3 405.929 2.747 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)NC[C@@H](OCC)c2ccccc2)ccc1F ZINC000772772362 1077356933 /nfs/dbraw/zinc/35/69/33/1077356933.db2.gz AHLFCCAYYTVEJF-GOSISDBHSA-N -1 3 406.479 2.798 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)O[C@H](CC)C(=O)OC(C)(C)C)ccc1F ZINC000791319134 1077372599 /nfs/dbraw/zinc/37/25/99/1077372599.db2.gz WZUZYRVSQDUZQI-CQSZACIVSA-N -1 3 401.456 2.567 20 30 HFEDHM C=CCN(CCOC)C(=O)c1cc(NC(=O)c2cc(OC)cc(OC)c2)ccc1[O-] ZINC000791344983 1077380635 /nfs/dbraw/zinc/38/06/35/1077380635.db2.gz KMWNTMYZFSLBFJ-UHFFFAOYSA-N -1 3 414.458 2.936 20 30 HFEDHM C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2c(C)ccnc2Br)c1 ZINC000789734388 1077742897 /nfs/dbraw/zinc/74/28/97/1077742897.db2.gz JMZFJBHVFDGDTN-UHFFFAOYSA-N -1 3 410.293 2.869 20 30 HFEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)c1nc(Cc2cccnc2)no1 ZINC000789761688 1077766437 /nfs/dbraw/zinc/76/64/37/1077766437.db2.gz PLABHFIKGZWVHE-MRXNPFEDSA-N -1 3 411.487 2.881 20 30 HFEDHM S=c1[n-]nc([C@H]2COc3ccccc3O2)n1N=Cc1cnnn1Cc1ccccc1 ZINC000792927748 1078027702 /nfs/dbraw/zinc/02/77/02/1078027702.db2.gz YODWQYDRJARONO-GOSISDBHSA-N -1 3 419.470 2.601 20 30 HFEDHM COc1cc(C([O-])=C(C#N)C(=O)Nc2ccccn2)cc(Br)c1OC ZINC000793121737 1078070798 /nfs/dbraw/zinc/07/07/98/1078070798.db2.gz KCYIUVICXFBGSK-NSHDSACASA-N -1 3 404.220 2.822 20 30 HFEDHM CCOc1ccccc1NC(=O)C(C#N)=C([O-])c1ccc(F)c(S(C)(=O)=O)c1 ZINC000793127926 1078072919 /nfs/dbraw/zinc/07/29/19/1078072919.db2.gz ZSZYABXEERAUNF-CYBMUJFWSA-N -1 3 404.419 2.589 20 30 HFEDHM C=CC[C@@]1(C(=O)NCc2ccc(-c3nnn[n-]3)cc2)CCCN1C(=O)OC(C)(C)C ZINC000790608704 1078074326 /nfs/dbraw/zinc/07/43/26/1078074326.db2.gz YZARAHGYURTPGO-NRFANRHFSA-N -1 3 412.494 2.829 20 30 HFEDHM C=CC[C@@]1(C(=O)NCc2ccc(-c3nn[n-]n3)cc2)CCCN1C(=O)OC(C)(C)C ZINC000790608704 1078074331 /nfs/dbraw/zinc/07/43/31/1078074331.db2.gz YZARAHGYURTPGO-NRFANRHFSA-N -1 3 412.494 2.829 20 30 HFEDHM C[C@H](CC(=O)OCCSCc1ccccc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000790653964 1078094336 /nfs/dbraw/zinc/09/43/36/1078094336.db2.gz WFIMJZONBMOQJT-OAHLLOKOSA-N -1 3 418.540 2.980 20 30 HFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC(C2CCCC2)C1 ZINC000794195316 1078383628 /nfs/dbraw/zinc/38/36/28/1078383628.db2.gz OIYQIAGRIJOOOK-GOSISDBHSA-N -1 3 403.548 2.933 20 30 HFEDHM C#C[C@@H](NC(=O)C[N-]S(=O)(=O)c1ccc(Cl)s1)c1ccc(Cl)cc1F ZINC000804416140 1078485200 /nfs/dbraw/zinc/48/52/00/1078485200.db2.gz ATQFNULWQFDNLM-GFCCVEGCSA-N -1 3 421.302 2.963 20 30 HFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCC1(C(F)(F)F)CC1 ZINC000804603638 1078648462 /nfs/dbraw/zinc/64/84/62/1078648462.db2.gz TZBSSILHJREQDG-CYBMUJFWSA-N -1 3 417.453 2.743 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCC1(C(F)(F)F)CC1 ZINC000804603639 1078648528 /nfs/dbraw/zinc/64/85/28/1078648528.db2.gz TZBSSILHJREQDG-ZDUSSCGKSA-N -1 3 417.453 2.743 20 30 HFEDHM N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2cccc(CN3CCCC3)c2)cc1Cl ZINC000805875665 1079316532 /nfs/dbraw/zinc/31/65/32/1079316532.db2.gz ZZMJOMLTHPEOJZ-UHFFFAOYSA-N -1 3 403.891 2.926 20 30 HFEDHM COc1cc(NC(=O)C[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)ccc1Cl ZINC000788834647 1077315358 /nfs/dbraw/zinc/31/53/58/1077315358.db2.gz NVKXPHXAKDLONB-NSHDSACASA-N -1 3 407.879 2.804 20 30 HFEDHM COc1ccc(OC)c(C(=O)[N-]n2c(C)c(Br)c(C)c(C#N)c2=O)c1 ZINC000791171781 1077326664 /nfs/dbraw/zinc/32/66/64/1077326664.db2.gz ZFYCPHBJRDCQGK-UHFFFAOYSA-N -1 3 406.236 2.500 20 30 HFEDHM C[C@@H](CC(=O)N1CCC(CC(F)(F)F)CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000791320062 1077372275 /nfs/dbraw/zinc/37/22/75/1077372275.db2.gz BDJIBBJTJVEQMU-LBPRGKRZSA-N -1 3 417.453 2.695 20 30 HFEDHM CCC[C@H]([N-]S(=O)(=O)CC(C)(C)C#N)C(=O)Nc1cccc(N2CCCC2)c1 ZINC000790020009 1077916366 /nfs/dbraw/zinc/91/63/66/1077916366.db2.gz XQBARHSDHILSDH-SFHVURJKSA-N -1 3 406.552 2.863 20 30 HFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCC1(SC)CCC1 ZINC000790076898 1077924424 /nfs/dbraw/zinc/92/44/24/1077924424.db2.gz LVRDZAGPYPHCKF-OAHLLOKOSA-N -1 3 409.577 2.686 20 30 HFEDHM C[C@H](CC(=O)Nc1nc(-c2ccccc2)c[nH]1)N=C1[N-]S(=O)(=O)c2ccccc21 ZINC000807194388 1080343592 /nfs/dbraw/zinc/34/35/92/1080343592.db2.gz WGZXUGWPKPPMTA-CYBMUJFWSA-N -1 3 409.471 2.533 20 30 HFEDHM CN(C)C(=O)c1ccc(NC(=O)C(C#N)=C([O-])c2cc(Cc3ccccc3)[nH]n2)cc1 ZINC000793126472 1078072089 /nfs/dbraw/zinc/07/20/89/1078072089.db2.gz SOFBFFSXLVSHFU-IBGZPJMESA-N -1 3 415.453 2.663 20 30 HFEDHM C[C@@H](CC(=O)OCCSCc1ccccc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000790653963 1078094326 /nfs/dbraw/zinc/09/43/26/1078094326.db2.gz WFIMJZONBMOQJT-HNNXBMFYSA-N -1 3 418.540 2.980 20 30 HFEDHM C#CCCCS(=O)(=O)[N-]C[C@](O)(c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000805010685 1078854587 /nfs/dbraw/zinc/85/45/87/1078854587.db2.gz AQUBCZUDISCAMV-ZDUSSCGKSA-N -1 3 403.344 2.788 20 30 HFEDHM C[C@H](CC(=O)OCCc1ccccc1Cl)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000805480408 1079093402 /nfs/dbraw/zinc/09/34/02/1079093402.db2.gz RDCKMUUQZCRPJD-CYBMUJFWSA-N -1 3 406.891 2.943 20 30 HFEDHM CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)N2CCCc3nc(C#N)ccc32)ccc1F ZINC001130382871 1079281381 /nfs/dbraw/zinc/28/13/81/1079281381.db2.gz MDORYKBQKSLFJS-UHFFFAOYSA-N -1 3 416.478 2.762 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](c2cnn(C)c2)C(C)(C)C)ccc1F ZINC000747305747 1079431274 /nfs/dbraw/zinc/43/12/74/1079431274.db2.gz BAKPUQCWAHQPED-KRWDZBQOSA-N -1 3 408.499 2.541 20 30 HFEDHM C[C@H](CC(=O)N1CC[C@@H](C(F)(F)F)C1(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000787495870 1076826088 /nfs/dbraw/zinc/82/60/88/1076826088.db2.gz VKTJOQSNSGDLBP-BXUZGUMPSA-N -1 3 417.453 2.693 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC)C(F)(F)F ZINC000787686944 1076911503 /nfs/dbraw/zinc/91/15/03/1076911503.db2.gz MFYIDCSXDJVPPC-JSGCOSHPSA-N -1 3 405.442 2.741 20 30 HFEDHM CCn1ccc(CN(C)C(=O)[C@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)c1 ZINC000790989847 1077262739 /nfs/dbraw/zinc/26/27/39/1077262739.db2.gz CSDCISCNFUZQQL-SFHVURJKSA-N -1 3 416.547 2.620 20 30 HFEDHM C[C@@H](CC(=O)N1CCC=C(c2ccccc2)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000791339204 1077379393 /nfs/dbraw/zinc/37/93/93/1077379393.db2.gz NALNFLHOKLFGES-INIZCTEOSA-N -1 3 409.511 2.820 20 30 HFEDHM CS[C@@H]1CCCCN(C(=O)[C@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC000772732257 1077430115 /nfs/dbraw/zinc/43/01/15/1077430115.db2.gz CTPDLPKOUGWSLZ-WBVHZDCISA-N -1 3 423.604 2.884 20 30 HFEDHM COc1ccc(COC(=O)c2ccc(F)c(S(=O)(=O)[N-]C3CC3)c2)cc1C#N ZINC000747023828 1077484868 /nfs/dbraw/zinc/48/48/68/1077484868.db2.gz XKTDNOFJCIXYMK-UHFFFAOYSA-N -1 3 404.419 2.504 20 30 HFEDHM Cc1c(C([O-])=C(C#N)C(=O)Nc2ccc3c(c2)OCCO3)nnn1CC1CCCC1 ZINC000789406280 1077562965 /nfs/dbraw/zinc/56/29/65/1077562965.db2.gz SVXIQZZAVJVFOX-MRXNPFEDSA-N -1 3 409.446 2.509 20 30 HFEDHM CCc1cccc(OC)c1COC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000791921110 1077612562 /nfs/dbraw/zinc/61/25/62/1077612562.db2.gz DCGKBMHCIRBHQK-AWEZNQCLSA-N -1 3 416.499 2.818 20 30 HFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OC[C@H]1CCC(C)(C)O1 ZINC000792031136 1077658440 /nfs/dbraw/zinc/65/84/40/1077658440.db2.gz LBHSDEYQJNUOPD-ZBFHGGJFSA-N -1 3 408.520 2.641 20 30 HFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCSC(C)(C)CC1 ZINC000790144404 1077956092 /nfs/dbraw/zinc/95/60/92/1077956092.db2.gz QNWJDXYAXTXWDQ-INIZCTEOSA-N -1 3 423.604 2.884 20 30 HFEDHM Cc1c(COC(C)(C)C)cccc1NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000747346090 1079938789 /nfs/dbraw/zinc/93/87/89/1079938789.db2.gz PKVHWNBDLQETFT-UHFFFAOYSA-N -1 3 415.515 2.987 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCCCOC1CCCC1 ZINC000747190571 1078519418 /nfs/dbraw/zinc/51/94/18/1078519418.db2.gz KPIILQPPRLDZID-SFHVURJKSA-N -1 3 421.563 2.749 20 30 HFEDHM CN(C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)c1ccc(-c2nccs2)cc1 ZINC001129682667 1078646556 /nfs/dbraw/zinc/64/65/56/1078646556.db2.gz DEFYNJWCBKJDKF-UHFFFAOYSA-N -1 3 412.496 2.512 20 30 HFEDHM COC(=O)c1cc(S(=O)(=O)[N-]CC(C)(C)CCC#N)c(Br)cc1F ZINC000805139020 1078935227 /nfs/dbraw/zinc/93/52/27/1078935227.db2.gz MRBVNBOOLMSPGW-UHFFFAOYSA-N -1 3 421.288 2.983 20 30 HFEDHM CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)N2Cc3cccc(C#N)c3C2)ccc1F ZINC001130387414 1079291643 /nfs/dbraw/zinc/29/16/43/1079291643.db2.gz LMBYMBSBGLFYRX-UHFFFAOYSA-N -1 3 401.463 2.930 20 30 HFEDHM N#CCCNC(=O)c1cc(S(=O)(=O)[N-]Cc2cccnc2)c(Cl)cc1Cl ZINC000787618987 1076880978 /nfs/dbraw/zinc/88/09/78/1076880978.db2.gz IXVMYMQRGGHJKE-UHFFFAOYSA-N -1 3 413.286 2.510 20 30 HFEDHM C[C@@H](CC(=O)N1CC2(CCC2)c2ccccc21)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000791019962 1077274101 /nfs/dbraw/zinc/27/41/01/1077274101.db2.gz JMSMUAQKLDWAMH-HNNXBMFYSA-N -1 3 409.511 2.972 20 30 HFEDHM C[C@H](CC(=O)NC[C@@H]1CCC2(CCCCC2)O1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000791179934 1077329710 /nfs/dbraw/zinc/32/97/10/1077329710.db2.gz MXMHAYKBPLGKES-CVEARBPZSA-N -1 3 419.547 2.502 20 30 HFEDHM C[C@H](CC(=O)OCC(=O)C1CCCCCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000788946540 1077356164 /nfs/dbraw/zinc/35/61/64/1077356164.db2.gz FEWJUJJMYUYTKE-CQSZACIVSA-N -1 3 406.504 2.586 20 30 HFEDHM C[C@H](CC(=O)Nc1n[nH]c2c1cccc2Cl)N=C1[N-]S(=O)(=O)c2ccccc21 ZINC000772727895 1077374494 /nfs/dbraw/zinc/37/44/94/1077374494.db2.gz BSMNBUDJMDZOOR-SNVBAGLBSA-N -1 3 417.878 2.672 20 30 HFEDHM COc1cc(C([O-])=C(C#N)C(=O)Nc2ccc(OC)c(OC)c2)cc([N+](=O)[O-])c1C ZINC000791772035 1077547071 /nfs/dbraw/zinc/54/70/71/1077547071.db2.gz UEDPQJYURHHSNN-CQSZACIVSA-N -1 3 413.386 2.890 20 30 HFEDHM CCOC(=O)c1ccc(NC(=O)C(C#N)=C([O-])c2nnn(CC3CCCC3)c2C)cc1 ZINC000789403497 1077561527 /nfs/dbraw/zinc/56/15/27/1077561527.db2.gz LYTQWVZOTYXLEZ-GOSISDBHSA-N -1 3 423.473 2.915 20 30 HFEDHM CC(=O)c1cc(C([O-])=C(C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)ccc1C ZINC000789405938 1077562413 /nfs/dbraw/zinc/56/24/13/1077562413.db2.gz PZGRKYWUKWXRFE-HNNXBMFYSA-N -1 3 423.381 2.838 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N(c2ccccc2)[C@@H]2CCOC2)ccc1F ZINC000792606375 1077933140 /nfs/dbraw/zinc/93/31/40/1077933140.db2.gz MOBQRDXISSQJQR-QGZVFWFLSA-N -1 3 404.463 2.726 20 30 HFEDHM Brc1n[n-]c(Br)c1CN=Nc1nc(-c2ccncc2)no1 ZINC000793003062 1078045519 /nfs/dbraw/zinc/04/55/19/1078045519.db2.gz ARGXOOMPDASBSY-UHFFFAOYSA-N -1 3 413.033 2.826 20 30 HFEDHM C=CC[C@@]1(C(=O)NCCNC(=O)c2ccc([O-])cc2)CCCN1C(=O)OC(C)(C)C ZINC000790794727 1078136963 /nfs/dbraw/zinc/13/69/63/1078136963.db2.gz RFDRVWYSSXBZGE-QFIPXVFZSA-N -1 3 417.506 2.584 20 30 HFEDHM C[C@@H](CC(=O)N[C@H]1CCCc2ccc(F)cc21)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000794057116 1078367056 /nfs/dbraw/zinc/36/70/56/1078367056.db2.gz WIPVWEQUGMWXTK-UGSOOPFHSA-N -1 3 415.490 2.837 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCC[C@@](C)(OC)CC1 ZINC000794185801 1078382602 /nfs/dbraw/zinc/38/26/02/1078382602.db2.gz WPJNYDYLCWPBBP-LAUBAEHRSA-N -1 3 421.563 2.702 20 30 HFEDHM C=CCOc1ccc(/C=C/C(=O)Nc2cc3c(cc2[O-])n(C)c(=O)n3C)cc1OC ZINC000794212696 1078394002 /nfs/dbraw/zinc/39/40/02/1078394002.db2.gz TTZVDURZFSNLSV-VQHVLOKHSA-N -1 3 409.442 2.808 20 30 HFEDHM C=CCOc1ccc(/C=C\C(=O)Nc2cc3c(cc2[O-])n(C)c(=O)n3C)cc1OC ZINC000794212695 1078394044 /nfs/dbraw/zinc/39/40/44/1078394044.db2.gz TTZVDURZFSNLSV-CLFYSBASSA-N -1 3 409.442 2.808 20 30 HFEDHM Cc1ccc(-c2ncc[nH]2)cc1NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000794212547 1078394352 /nfs/dbraw/zinc/39/43/52/1078394352.db2.gz HMPLIUYJFZGIHI-AWEZNQCLSA-N -1 3 423.498 2.841 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H](c2cnn(C)c2)C(C)(C)C)ccc1F ZINC000747305748 1079431175 /nfs/dbraw/zinc/43/11/75/1079431175.db2.gz BAKPUQCWAHQPED-QGZVFWFLSA-N -1 3 408.499 2.541 20 30 HFEDHM CCOC(=O)c1nnc(-c2cccc(CNC(=O)Nc3cccc(OCC#N)c3)c2)[n-]1 ZINC000788570233 1077209028 /nfs/dbraw/zinc/20/90/28/1077209028.db2.gz ZTEQFKNSOYSLKQ-UHFFFAOYSA-N -1 3 420.429 2.872 20 30 HFEDHM CCOC(=O)c1nc(-c2cccc(CNC(=O)Nc3cccc(OCC#N)c3)c2)n[n-]1 ZINC000788570233 1077209030 /nfs/dbraw/zinc/20/90/30/1077209030.db2.gz ZTEQFKNSOYSLKQ-UHFFFAOYSA-N -1 3 420.429 2.872 20 30 HFEDHM C#CCOc1ccc(NC(=O)NCc2cccc(-c3nnc(C(=O)OCC)[n-]3)c2)cc1 ZINC000788598814 1077218958 /nfs/dbraw/zinc/21/89/58/1077218958.db2.gz MCKNTSJJCIJYIW-UHFFFAOYSA-N -1 3 419.441 2.982 20 30 HFEDHM C#CCOc1ccc(NC(=O)NCc2cccc(-c3n[n-]c(C(=O)OCC)n3)c2)cc1 ZINC000788598814 1077218961 /nfs/dbraw/zinc/21/89/61/1077218961.db2.gz MCKNTSJJCIJYIW-UHFFFAOYSA-N -1 3 419.441 2.982 20 30 HFEDHM COC(=O)COc1ccc(/C=C\C(=O)c2cc(OC)c([O-])cc2OC)cc1[N+](=O)[O-] ZINC000788731346 1077274147 /nfs/dbraw/zinc/27/41/47/1077274147.db2.gz JRWDPGSMVIWMEV-XQRVVYSFSA-N -1 3 417.370 2.766 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCO[C@H](C(C)(C)C)C1 ZINC000791084867 1077281126 /nfs/dbraw/zinc/28/11/26/1077281126.db2.gz YCTZDZMICBWTMU-WMZOPIPTSA-N -1 3 421.563 2.557 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CC[C@]3(C)[C@H](C2)C3(Cl)Cl)ccc1F ZINC000791195824 1077320234 /nfs/dbraw/zinc/32/02/34/1077320234.db2.gz SXLMQVZLFQPCSG-GOEBONIOSA-N -1 3 421.321 2.946 20 30 HFEDHM C[C@@H](CC(=O)Nc1n[nH]c2c1cccc2Cl)N=C1[N-]S(=O)(=O)c2ccccc21 ZINC000772727889 1077374320 /nfs/dbraw/zinc/37/43/20/1077374320.db2.gz BSMNBUDJMDZOOR-JTQLQIEISA-N -1 3 417.878 2.672 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H]2[C@H]3CCc4ccccc4[C@@H]23)ccc1F ZINC000772729700 1077402867 /nfs/dbraw/zinc/40/28/67/1077402867.db2.gz NPESKZGYMSEDCH-PWIZWCRZSA-N -1 3 400.475 2.748 20 30 HFEDHM CCC(=O)c1ccc(Cl)c(NC(=O)CN=C2[N-]S(=O)(=O)c3ccccc32)c1 ZINC000791949860 1077626829 /nfs/dbraw/zinc/62/68/29/1077626829.db2.gz OSTRFGRELHGTLM-UHFFFAOYSA-N -1 3 405.863 2.610 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OC[C@H]1CCC(C)(C)O1 ZINC000792019343 1077653175 /nfs/dbraw/zinc/65/31/75/1077653175.db2.gz DUZOQVXRRNIPOD-ZBFHGGJFSA-N -1 3 408.520 2.785 20 30 HFEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCSC(C)(C)CC1 ZINC000790144405 1077956120 /nfs/dbraw/zinc/95/61/20/1077956120.db2.gz QNWJDXYAXTXWDQ-MRXNPFEDSA-N -1 3 423.604 2.884 20 30 HFEDHM C#CCN(Cc1ccccc1)C(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000807013006 1080211139 /nfs/dbraw/zinc/21/11/39/1080211139.db2.gz BURJMCKEZNSOSF-UHFFFAOYSA-N -1 3 411.936 2.525 20 30 HFEDHM CC(C)[C@@H]1C[C@@H](CNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)c2ccccc21 ZINC000790584909 1078061797 /nfs/dbraw/zinc/06/17/97/1078061797.db2.gz ZRGUXCZGBNZNIC-KXBFYZLASA-N -1 3 411.527 2.768 20 30 HFEDHM CCOc1ccccc1NC(=O)C(C#N)=C([O-])c1ccc(F)c(S(C)(=O)=O)c1 ZINC000793127929 1078072965 /nfs/dbraw/zinc/07/29/65/1078072965.db2.gz ZSZYABXEERAUNF-ZDUSSCGKSA-N -1 3 404.419 2.589 20 30 HFEDHM COc1cc(C([O-])=C(C#N)C(=O)Nc2ccccn2)cc(Br)c1OC ZINC000793121736 1078070428 /nfs/dbraw/zinc/07/04/28/1078070428.db2.gz KCYIUVICXFBGSK-LLVKDONJSA-N -1 3 404.220 2.822 20 30 HFEDHM Cc1ncc(S(=O)(=O)[N-]c2cc3c(cc2Br)OCCO3)cc1C#N ZINC000793353571 1078145156 /nfs/dbraw/zinc/14/51/56/1078145156.db2.gz OXXSEQLQAWQKDR-UHFFFAOYSA-N -1 3 410.249 2.596 20 30 HFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC2(CCC2)[C@@H]1C1CC1 ZINC000793428449 1078169626 /nfs/dbraw/zinc/16/96/26/1078169626.db2.gz CMCLITAZEOUJDI-HKUYNNGSSA-N -1 3 415.559 2.931 20 30 HFEDHM CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C#N)c(F)c3)cc2Cl)CC1 ZINC000794016534 1078361640 /nfs/dbraw/zinc/36/16/40/1078361640.db2.gz AVLNPKAGTPPVAQ-UHFFFAOYSA-N -1 3 408.886 2.903 20 30 HFEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1cccc2c1CCO2 ZINC000794148712 1078384663 /nfs/dbraw/zinc/38/46/63/1078384663.db2.gz WEKFZJYXFXNAPK-QGZVFWFLSA-N -1 3 413.499 2.713 20 30 HFEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)c1ccc(N2CCNC2=O)cc1 ZINC001130037543 1078820042 /nfs/dbraw/zinc/82/00/42/1078820042.db2.gz XMZLWFXSQZQZSE-CQSZACIVSA-N -1 3 407.474 2.615 20 30 HFEDHM COc1ccccc1NC(=O)C(C#N)=C([O-])c1cnc(Br)c(OC)c1 ZINC000788352247 1077123572 /nfs/dbraw/zinc/12/35/72/1077123572.db2.gz RQAXNSPWLRTIGN-LLVKDONJSA-N -1 3 404.220 2.822 20 30 HFEDHM COc1cc(C=Nn2c(C)c(Br)c(C)c(C#N)c2=O)c([N+](=O)[O-])cc1[O-] ZINC000788455660 1077165480 /nfs/dbraw/zinc/16/54/80/1077165480.db2.gz UZWNFTRBBZODRV-UHFFFAOYSA-N -1 3 421.207 2.604 20 30 HFEDHM CCCCCCC[C@]1(C)NC(=O)N([N-]S(=O)(=O)c2ccc(CN(C)C)cc2)C1=O ZINC000788681871 1077249312 /nfs/dbraw/zinc/24/93/12/1077249312.db2.gz ZQKYIRUDJGJHRW-FQEVSTJZSA-N -1 3 424.567 2.613 20 30 HFEDHM C[C@H](CC(=O)N1CC2(CCC2)c2ccccc21)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000791019964 1077274402 /nfs/dbraw/zinc/27/44/02/1077274402.db2.gz JMSMUAQKLDWAMH-OAHLLOKOSA-N -1 3 409.511 2.972 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCc1cc(C)ccn1 ZINC000791282562 1077368990 /nfs/dbraw/zinc/36/89/90/1077368990.db2.gz JESZAMNYRFGGGT-KRWDZBQOSA-N -1 3 401.488 2.731 20 30 HFEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000791626707 1077518502 /nfs/dbraw/zinc/51/85/02/1077518502.db2.gz JUHJPSZGKQXOKP-UHFFFAOYSA-N -1 3 400.347 2.768 20 30 HFEDHM Cc1cccc2c1OCC[C@@H]2OC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000789495266 1077595226 /nfs/dbraw/zinc/59/52/26/1077595226.db2.gz UJWYDDUMNBFDRT-PBHICJAKSA-N -1 3 414.483 2.879 20 30 HFEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCCCC1CCOCC1 ZINC000789544646 1077637478 /nfs/dbraw/zinc/63/74/78/1077637478.db2.gz NZHVEIGTSUMFEU-GOSISDBHSA-N -1 3 422.547 2.890 20 30 HFEDHM Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2cccc3nn[n-]c32)c1C#N ZINC000790073053 1077922703 /nfs/dbraw/zinc/92/27/03/1077922703.db2.gz DKLRRIUOGYGLAY-UHFFFAOYSA-N -1 3 418.413 2.685 20 30 HFEDHM Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2cccc3[n-]nnc32)c1C#N ZINC000790073053 1077922705 /nfs/dbraw/zinc/92/27/05/1077922705.db2.gz DKLRRIUOGYGLAY-UHFFFAOYSA-N -1 3 418.413 2.685 20 30 HFEDHM Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2cccc3n[n-]nc32)c1C#N ZINC000790073053 1077922707 /nfs/dbraw/zinc/92/27/07/1077922707.db2.gz DKLRRIUOGYGLAY-UHFFFAOYSA-N -1 3 418.413 2.685 20 30 HFEDHM CSC1(CNC(=O)[C@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CCC1 ZINC000790079694 1077924672 /nfs/dbraw/zinc/92/46/72/1077924672.db2.gz KXEDHWRWYAMVJB-HNNXBMFYSA-N -1 3 409.577 2.542 20 30 HFEDHM CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1c(C)n[n-]c1C ZINC000790354362 1078002744 /nfs/dbraw/zinc/00/27/44/1078002744.db2.gz DNMWFYOSVDMQKO-UHFFFAOYSA-N -1 3 400.254 2.827 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C(C)C)[C@@H](O)c2ccccc2)ccc1F ZINC000790396216 1078024461 /nfs/dbraw/zinc/02/44/61/1078024461.db2.gz DLTISIOADQMNTE-PMACEKPBSA-N -1 3 420.506 2.778 20 30 HFEDHM CCCNc1ccccc1NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000790869499 1078165677 /nfs/dbraw/zinc/16/56/77/1078165677.db2.gz HGPKNLQBIZTCDX-AWEZNQCLSA-N -1 3 400.504 2.964 20 30 HFEDHM CO[C@]1(C)CCCN(C(=O)[C@@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC000794180305 1078381832 /nfs/dbraw/zinc/38/18/32/1078381832.db2.gz PNHSKNRDRXKMHM-DYESRHJHSA-N -1 3 421.563 2.557 20 30 HFEDHM C#CC[C@@H](Cc1ccccc1)NC(=O)C[C@@H](C)[N-]S(=O)(=O)c1cccnc1Cl ZINC000804456441 1078494278 /nfs/dbraw/zinc/49/42/78/1078494278.db2.gz AEIYVGWNACSUJE-WBVHZDCISA-N -1 3 419.934 2.543 20 30 HFEDHM C#C[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)c(F)cc1Br)C(C)(C)C ZINC000805146664 1078945123 /nfs/dbraw/zinc/94/51/23/1078945123.db2.gz JGQIXAZZPADVEK-ZDUSSCGKSA-N -1 3 406.273 2.701 20 30 HFEDHM N#CC1(CS(=O)(=O)[N-]C(=O)C2CCN(Cc3ccccc3)CC2)CCCCC1 ZINC000805917284 1079332666 /nfs/dbraw/zinc/33/26/66/1079332666.db2.gz HDWLVVBQBBDJJU-UHFFFAOYSA-N -1 3 403.548 2.819 20 30 HFEDHM Cc1cc(Cl)nc(COC(=O)C[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)c1 ZINC000805969331 1079379609 /nfs/dbraw/zinc/37/96/09/1079379609.db2.gz XOTJJTPJJNRBBT-LBPRGKRZSA-N -1 3 407.879 2.604 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1cscc1C ZINC000787604117 1076888871 /nfs/dbraw/zinc/88/88/71/1076888871.db2.gz UNXNLLPEOLRDCP-INIZCTEOSA-N -1 3 405.545 2.970 20 30 HFEDHM C#CCN1CCC(C(=O)NCCc2c(CC)[n-]n(Cc3ccccc3C)c2=O)CC1 ZINC000788214370 1077081017 /nfs/dbraw/zinc/08/10/17/1077081017.db2.gz HLIYYHCBABBPMP-NRFANRHFSA-N -1 3 408.546 2.571 20 30 HFEDHM COC(=O)c1sc(S(=O)(=O)[N-]Cc2ccc(OCC#N)cc2)c(C)c1Cl ZINC000788618896 1077230591 /nfs/dbraw/zinc/23/05/91/1077230591.db2.gz CIENLSMLWZFVHD-UHFFFAOYSA-N -1 3 414.892 2.877 20 30 HFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)Cc1ccn(CC)c1 ZINC000790992827 1077263523 /nfs/dbraw/zinc/26/35/23/1077263523.db2.gz OYCUCADWJDUSRQ-GOSISDBHSA-N -1 3 416.547 2.764 20 30 HFEDHM Cc1ccc(C2(CNC(=O)C/N=C3/[N-]S(=O)(=O)c4ccccc43)CCC2)cc1C ZINC000788778095 1077298481 /nfs/dbraw/zinc/29/84/81/1077298481.db2.gz FTKIDFPAYUWBRS-UHFFFAOYSA-N -1 3 411.527 2.580 20 30 HFEDHM Cc1cc(S(=O)(=O)[N-][C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)sc1Cl ZINC000788905834 1077348249 /nfs/dbraw/zinc/34/82/49/1077348249.db2.gz UMGJZGSGVBXTCD-QWRGUYRKSA-N -1 3 405.929 2.747 20 30 HFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCc1cc(C)ccn1 ZINC000791282663 1077369029 /nfs/dbraw/zinc/36/90/29/1077369029.db2.gz JESZAMNYRFGGGT-QGZVFWFLSA-N -1 3 401.488 2.731 20 30 HFEDHM C[C@H](CC(=O)N1CCC=C(c2ccccc2)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000791339205 1077379455 /nfs/dbraw/zinc/37/94/55/1077379455.db2.gz NALNFLHOKLFGES-MRXNPFEDSA-N -1 3 409.511 2.820 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N(Cc2ccccc2)C[C@@H](O)CC)ccc1F ZINC000772730081 1077400964 /nfs/dbraw/zinc/40/09/64/1077400964.db2.gz REPYAVVCKBHZRR-SFHVURJKSA-N -1 3 420.506 2.703 20 30 HFEDHM COCc1nc2sc(C([O-])=C(C#N)C(=O)Nc3ccccn3)c(C)c2c(OC)n1 ZINC000747020379 1077461197 /nfs/dbraw/zinc/46/11/97/1077461197.db2.gz BWECPHQVJDZJSA-LLVKDONJSA-N -1 3 411.443 2.511 20 30 HFEDHM CCc1cccc(OC)c1COC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000791921115 1077612544 /nfs/dbraw/zinc/61/25/44/1077612544.db2.gz DCGKBMHCIRBHQK-CQSZACIVSA-N -1 3 416.499 2.818 20 30 HFEDHM C[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccnc(C#N)c2)c1Cl ZINC000747079935 1077910736 /nfs/dbraw/zinc/91/07/36/1077910736.db2.gz GPENTJAVAKWCNQ-UHFFFAOYSA-N -1 3 400.243 2.525 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H](CCC)[C@@H](O)c2ccccc2)ccc1F ZINC000792564778 1077912989 /nfs/dbraw/zinc/91/29/89/1077912989.db2.gz XTWKNVPBBUPQAR-QUCCMNQESA-N -1 3 420.506 2.922 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N(c2ccccc2)[C@H]2CCOC2)ccc1F ZINC000792606372 1077933149 /nfs/dbraw/zinc/93/31/49/1077933149.db2.gz MOBQRDXISSQJQR-KRWDZBQOSA-N -1 3 404.463 2.726 20 30 HFEDHM N#Cc1cc(NC(=O)c2cnc3c(F)cc(F)cc3c2[O-])ccc1N1CCC(O)CC1 ZINC000806948748 1080157734 /nfs/dbraw/zinc/15/77/34/1080157734.db2.gz OBXNOUPDBBIVAV-UHFFFAOYSA-N -1 3 424.407 2.891 20 30 HFEDHM COc1ccc(N(CCC(C)C)C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1 ZINC000794200844 1078384260 /nfs/dbraw/zinc/38/42/60/1078384260.db2.gz XYLDGZCBISRYGV-UHFFFAOYSA-N -1 3 415.515 2.813 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1cc2ccccn2n1 ZINC000804377368 1078453456 /nfs/dbraw/zinc/45/34/56/1078453456.db2.gz ZSYGTAWIYLUUJX-INIZCTEOSA-N -1 3 411.487 2.570 20 30 HFEDHM C#C[C@H](NC(=O)Cc1c(C)nc(-c2ccncc2)[n-]c1=O)c1ccc(Cl)cc1F ZINC000804421864 1078470190 /nfs/dbraw/zinc/47/01/90/1078470190.db2.gz VEJMQCMURBJXHT-SFHVURJKSA-N -1 3 410.836 2.966 20 30 HFEDHM CCOC(=O)c1nc2ccccn2c1NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC001129867196 1078564327 /nfs/dbraw/zinc/56/43/27/1078564327.db2.gz ATISKCZLQRIOCP-UHFFFAOYSA-N -1 3 407.430 2.671 20 30 HFEDHM C[C@@H](CC(=O)N1Cc2cccc(Cl)c2C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000805271249 1079003082 /nfs/dbraw/zinc/00/30/82/1079003082.db2.gz GQYHVTAEQJYOFH-LBPRGKRZSA-N -1 3 403.891 2.700 20 30 HFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@@H](C(C)C)C(F)(F)F ZINC000787698231 1076916551 /nfs/dbraw/zinc/91/65/51/1076916551.db2.gz VXYNTBOSNGDGMH-ZFWWWQNUSA-N -1 3 419.469 2.843 20 30 HFEDHM C[C@@H](OC(=O)c1n[n-]c(-c2ccccc2)c1Br)C(=O)NC1(C#N)CCC1 ZINC000787744961 1076939043 /nfs/dbraw/zinc/93/90/43/1076939043.db2.gz LZAKYIPBWUSQNU-LLVKDONJSA-N -1 3 417.263 2.947 20 30 HFEDHM 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CC(C)CCOc1ccc(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1F ZINC001130485555 1079409741 /nfs/dbraw/zinc/40/97/41/1079409741.db2.gz UUUSWIQSPVPUJC-UHFFFAOYSA-N -1 3 419.478 2.928 20 30 HFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCc1ccc(F)cn1 ZINC000787596253 1076886531 /nfs/dbraw/zinc/88/65/31/1076886531.db2.gz KQUXNSRCTLRSCB-MRXNPFEDSA-N -1 3 405.451 2.561 20 30 HFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC)C(F)(F)F ZINC000787686945 1076911425 /nfs/dbraw/zinc/91/14/25/1076911425.db2.gz MFYIDCSXDJVPPC-OCCSQVGLSA-N -1 3 405.442 2.741 20 30 HFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@@H](C(C)C)C(F)(F)F ZINC000787696237 1076916068 /nfs/dbraw/zinc/91/60/68/1076916068.db2.gz OIZVZERUKGUUJB-HIFRSBDPSA-N -1 3 419.469 2.987 20 30 HFEDHM C=CC[C@@]1(C(=O)NCc2nc(C(F)(F)F)n[n-]2)CCCN1C(=O)OC(C)(C)C ZINC000790914263 1077247605 /nfs/dbraw/zinc/24/76/05/1077247605.db2.gz XFGXKZOVGXPUQH-INIZCTEOSA-N -1 3 403.405 2.786 20 30 HFEDHM C=CC[C@]1(C(=O)NCc2nc(C(F)(F)F)n[n-]2)CCCN1C(=O)OC(C)(C)C ZINC000790914264 1077247884 /nfs/dbraw/zinc/24/78/84/1077247884.db2.gz XFGXKZOVGXPUQH-MRXNPFEDSA-N -1 3 403.405 2.786 20 30 HFEDHM COC(=O)c1sc(S(=O)(=O)[N-]Cc2ccc(OC)c(C#N)c2)c(C)c1Cl ZINC000788653587 1077253892 /nfs/dbraw/zinc/25/38/92/1077253892.db2.gz FPXDWQJXKYGTOC-UHFFFAOYSA-N -1 3 414.892 2.855 20 30 HFEDHM C#CCN(C)C(=O)c1cc(S(=O)(=O)[N-]Cc2cccnc2)c(Cl)cc1Cl ZINC000790958920 1077254901 /nfs/dbraw/zinc/25/49/01/1077254901.db2.gz RGTODHGLGHNWFX-UHFFFAOYSA-N -1 3 412.298 2.572 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OC[C@@H]1CCC(C)(C)O1 ZINC000792019340 1077652686 /nfs/dbraw/zinc/65/26/86/1077652686.db2.gz DUZOQVXRRNIPOD-HOCLYGCPSA-N -1 3 408.520 2.785 20 30 HFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)c1nc(Cc2cccnc2)no1 ZINC000789761687 1077766350 /nfs/dbraw/zinc/76/63/50/1077766350.db2.gz PLABHFIKGZWVHE-INIZCTEOSA-N -1 3 411.487 2.881 20 30 HFEDHM Cc1ccc(CN(C)C(=O)[C@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)nc1 ZINC000789867241 1077843659 /nfs/dbraw/zinc/84/36/59/1077843659.db2.gz LGXDAZNLSXVCIU-SFHVURJKSA-N -1 3 414.531 2.502 20 30 HFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)Cc1ccc(C)cn1 ZINC000789868508 1077843865 /nfs/dbraw/zinc/84/38/65/1077843865.db2.gz YKQAUZHAPZHCHN-GOSISDBHSA-N -1 3 414.531 2.646 20 30 HFEDHM Cc1nc2ccccc2c(NC(=O)CN=C2[N-]S(=O)(=O)c3ccccc32)c1C(C)C ZINC000792551858 1077900400 /nfs/dbraw/zinc/90/04/00/1077900400.db2.gz SPRCIZLJZUYVTI-UHFFFAOYSA-N -1 3 422.510 2.766 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H](C(C)C)[C@@H](O)c2ccccc2)ccc1F ZINC000790396217 1078024551 /nfs/dbraw/zinc/02/45/51/1078024551.db2.gz DLTISIOADQMNTE-UXHICEINSA-N -1 3 420.506 2.778 20 30 HFEDHM COc1ccc(NC(=O)C(C#N)=C([O-])c2ccc(F)c(S(C)(=O)=O)c2)cc1Cl ZINC000793126686 1078072128 /nfs/dbraw/zinc/07/21/28/1078072128.db2.gz VEPSASPMBFFDJN-GFCCVEGCSA-N -1 3 424.837 2.852 20 30 HFEDHM COc1cc(NC(=O)C[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)c(C)cc1C ZINC000794363914 1078426375 /nfs/dbraw/zinc/42/63/75/1078426375.db2.gz REDSQGTZTHQSCT-AWEZNQCLSA-N -1 3 401.488 2.768 20 30 HFEDHM CCS(=O)(=O)Cc1ccc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1 ZINC001129785024 1078494243 /nfs/dbraw/zinc/49/42/43/1078494243.db2.gz CYCSHOIUANOVCJ-UHFFFAOYSA-N -1 3 401.488 2.782 20 30 HFEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](O)c1ccc(OC(F)(F)F)cc1 ZINC000747222159 1078753257 /nfs/dbraw/zinc/75/32/57/1078753257.db2.gz DUEXROYTPZEBLV-QGZVFWFLSA-N -1 3 423.391 2.957 20 30 HFEDHM Cc1cccc(-c2cnc(NC(=O)C/N=C3/[N-]S(=O)(=O)c4ccccc43)s2)c1 ZINC000805357552 1079030785 /nfs/dbraw/zinc/03/07/85/1079030785.db2.gz YPSVUUBFXPJPEG-UHFFFAOYSA-N -1 3 412.496 2.796 20 30 HFEDHM C[C@H](CC(=O)N1CC[C@H](C(F)(F)F)C1(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000787495874 1076826028 /nfs/dbraw/zinc/82/60/28/1076826028.db2.gz VKTJOQSNSGDLBP-RISCZKNCSA-N -1 3 417.453 2.693 20 30 HFEDHM C#CCOc1cccc(NC(=O)NCc2cccc(-c3nnc(C(=O)OCC)[n-]3)c2)c1 ZINC000788598575 1077218979 /nfs/dbraw/zinc/21/89/79/1077218979.db2.gz CFPNKFRZFZETKK-UHFFFAOYSA-N -1 3 419.441 2.982 20 30 HFEDHM C#CCOc1cccc(NC(=O)NCc2cccc(-c3n[n-]c(C(=O)OCC)n3)c2)c1 ZINC000788598575 1077218983 /nfs/dbraw/zinc/21/89/83/1077218983.db2.gz CFPNKFRZFZETKK-UHFFFAOYSA-N -1 3 419.441 2.982 20 30 HFEDHM CC(C)(C)c1ccc(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1[N+](=O)[O-] ZINC000791244912 1077356915 /nfs/dbraw/zinc/35/69/15/1077356915.db2.gz MZESASGQXXQHAH-UHFFFAOYSA-N -1 3 416.459 2.570 20 30 HFEDHM Cc1cc(C)c(N2CC[C@H]([N-]S(=O)(=O)c3ccc(C#N)cc3F)C2=O)c(C)c1 ZINC000788951689 1077359497 /nfs/dbraw/zinc/35/94/97/1077359497.db2.gz NZJNDKBSXAPVKI-KRWDZBQOSA-N -1 3 401.463 2.706 20 30 HFEDHM CC[C@H](C)n1ncc(NC(=O)C[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)c1C ZINC000791578950 1077470279 /nfs/dbraw/zinc/47/02/79/1077470279.db2.gz YRERXBQIOANMTO-OLZOCXBDSA-N -1 3 403.508 2.618 20 30 HFEDHM Cc1cc(-n2cccn2)ccc1NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000789285466 1077496505 /nfs/dbraw/zinc/49/65/05/1077496505.db2.gz RWHFTUSWCDVGIB-OAHLLOKOSA-N -1 3 423.498 2.637 20 30 HFEDHM Cc1cc(-n2cccn2)ccc1NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000789285465 1077496535 /nfs/dbraw/zinc/49/65/35/1077496535.db2.gz RWHFTUSWCDVGIB-HNNXBMFYSA-N -1 3 423.498 2.637 20 30 HFEDHM Cc1ccc(-n2cccn2)cc1NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000789313217 1077510496 /nfs/dbraw/zinc/51/04/96/1077510496.db2.gz YTLGQMKJXHAGSE-HNNXBMFYSA-N -1 3 423.498 2.637 20 30 HFEDHM COc1ccc(NC(=O)C(C#N)=C([O-])c2cn(-c3cc(C)cc(F)c3)nn2)cc1OC ZINC000789403874 1077561444 /nfs/dbraw/zinc/56/14/44/1077561444.db2.gz OQWZGUVBPULPHV-INIZCTEOSA-N -1 3 423.404 2.693 20 30 HFEDHM C[C@H](CC(=O)Oc1ccc([C@H]2CCOC2)cc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000792162133 1077717971 /nfs/dbraw/zinc/71/79/71/1077717971.db2.gz MKSCCERVWGZGNE-ZBFHGGJFSA-N -1 3 414.483 2.613 20 30 HFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCCC1CC(OCC)C1 ZINC000789855338 1077839652 /nfs/dbraw/zinc/83/96/52/1077839652.db2.gz KZIYIILMJPRFNH-LEOMRAHMSA-N -1 3 421.563 2.605 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2nnc(CCC(C)C)s2)ccc1F ZINC001130914638 1080530685 /nfs/dbraw/zinc/53/06/85/1080530685.db2.gz LGJJDHIQOQVJIK-UHFFFAOYSA-N -1 3 412.512 2.982 20 30 HFEDHM C=CCOCc1nn(C)c2c1CN(C(F)(F)c1cc(Cl)nc(=S)[n-]1)CC2 ZINC001164786457 721446498 /nfs/dbraw/zinc/44/64/98/721446498.db2.gz VCWNRERCNAVEJT-UHFFFAOYSA-N -1 3 401.870 2.962 20 30 HFEDHM COC(=O)c1ccc(N=NCc2c(Br)n[n-]c2Br)nc1 ZINC000793034208 1078052743 /nfs/dbraw/zinc/05/27/43/1078052743.db2.gz KLTKDKJQNVBEJQ-UHFFFAOYSA-N -1 3 403.034 2.562 20 30 HFEDHM O=S(=O)([N-]Nc1c(F)c(F)nc(F)c1F)c1cccc(OC(F)(F)F)c1F ZINC000793350186 1078156091 /nfs/dbraw/zinc/15/60/91/1078156091.db2.gz GWGAYWGUSYYGKO-UHFFFAOYSA-N -1 3 423.241 2.981 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCOc3ccc(C)cc3C2)ccc1F ZINC000804529448 1078566521 /nfs/dbraw/zinc/56/65/21/1078566521.db2.gz ZFFZMKMXEMJFSN-UHFFFAOYSA-N -1 3 404.463 2.633 20 30 HFEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)OCCn1ccc2cc(Cl)ccc21 ZINC000806058744 1079402606 /nfs/dbraw/zinc/40/26/06/1079402606.db2.gz RFPMVVORHHLLMT-UHFFFAOYSA-N -1 3 417.874 2.577 20 30 HFEDHM N#Cc1ccc(Cl)c(S(=O)(=O)[N-]C[C@@](O)(c2ccccc2)C(F)(F)F)c1 ZINC000772713342 1077054070 /nfs/dbraw/zinc/05/40/70/1077054070.db2.gz ZAKGJHOPEXYHOU-OAHLLOKOSA-N -1 3 404.797 2.940 20 30 HFEDHM C#CCN(C)C(=O)c1cc(S(=O)(=O)[N-]Cc2ccccn2)c(Cl)cc1Cl ZINC000790958609 1077254256 /nfs/dbraw/zinc/25/42/56/1077254256.db2.gz FGOFBCAUCZNJIV-UHFFFAOYSA-N -1 3 412.298 2.572 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CC[C@@]3(C)[C@@H](C2)C3(Cl)Cl)ccc1F ZINC000791195830 1077320209 /nfs/dbraw/zinc/32/02/09/1077320209.db2.gz SXLMQVZLFQPCSG-ZBFHGGJFSA-N -1 3 421.321 2.946 20 30 HFEDHM CC[C@H](C)n1ncc(NC(=O)C[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)c1C ZINC000791578956 1077470266 /nfs/dbraw/zinc/47/02/66/1077470266.db2.gz YRERXBQIOANMTO-STQMWFEESA-N -1 3 403.508 2.618 20 30 HFEDHM COc1cc(C([O-])=C(C#N)C(=O)Nc2ccc(C(=O)N(C)C)cc2)cc([N+](=O)[O-])c1C ZINC000791772402 1077547079 /nfs/dbraw/zinc/54/70/79/1077547079.db2.gz AOIIDEXMKCJVDC-MRXNPFEDSA-N -1 3 424.413 2.575 20 30 HFEDHM Cc1cccc2c1OCC[C@@H]2OC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000789495268 1077595118 /nfs/dbraw/zinc/59/51/18/1077595118.db2.gz UJWYDDUMNBFDRT-YOEHRIQHSA-N -1 3 414.483 2.879 20 30 HFEDHM C#CCn1ccc(CN(CC)C(=O)c2c[n-]c3ccc(Br)cc3c2=O)n1 ZINC000790114737 1077941880 /nfs/dbraw/zinc/94/18/80/1077941880.db2.gz CWOUDFMEWBNSLT-UHFFFAOYSA-N -1 3 413.275 2.783 20 30 HFEDHM N#Cc1ccc(NCC[N-]S(=O)(=O)c2cccc(Br)c2Cl)nc1 ZINC000790145135 1077956275 /nfs/dbraw/zinc/95/62/75/1077956275.db2.gz SDWRBXMCKWJMPU-UHFFFAOYSA-N -1 3 415.700 2.760 20 30 HFEDHM N#Cc1c(N)n(-c2ccccc2)nc1CCC[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000030335719 259085368 /nfs/dbraw/zinc/08/53/68/259085368.db2.gz WIQPDDCJISGNQJ-UHFFFAOYSA-N -1 3 417.441 2.515 20 30 HFEDHM CCN(CC)C(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)Cc1ccc(C#N)cc1F ZINC000790821033 1078155784 /nfs/dbraw/zinc/15/57/84/1078155784.db2.gz FBUBGAFHOAGRFX-HXUWFJFHSA-N -1 3 417.506 2.596 20 30 HFEDHM Cc1nc(-c2ccccc2NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)cs1 ZINC000794130941 1078376257 /nfs/dbraw/zinc/37/62/57/1078376257.db2.gz VGKOPHSYLINWQS-UHFFFAOYSA-N -1 3 412.496 2.796 20 30 HFEDHM C#CC[C@@H](Cc1ccccc1)NC(=O)C[C@H](C)[N-]S(=O)(=O)c1cccnc1Cl ZINC000804456440 1078494395 /nfs/dbraw/zinc/49/43/95/1078494395.db2.gz AEIYVGWNACSUJE-RDJZCZTQSA-N -1 3 419.934 2.543 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OC[C@H]1CCCSC1 ZINC000806046193 1079412619 /nfs/dbraw/zinc/41/26/19/1079412619.db2.gz LTMHSWFHQQHLSG-ZBFHGGJFSA-N -1 3 410.561 2.970 20 30 HFEDHM C[C@H](OC(=O)c1n[n-]c(-c2ccccc2)c1Br)C(=O)NC1(C#N)CCC1 ZINC000787744963 1076939111 /nfs/dbraw/zinc/93/91/11/1076939111.db2.gz LZAKYIPBWUSQNU-NSHDSACASA-N -1 3 417.263 2.947 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2cc(C(=O)OC)c(C)cc2C)ccc1F ZINC000788118648 1077058743 /nfs/dbraw/zinc/05/87/43/1077058743.db2.gz GSSHUVMWUCDFMP-UHFFFAOYSA-N -1 3 420.462 2.946 20 30 HFEDHM C[C@@H](CC(=O)OCC(=O)C1CCCCCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000788946538 1077356287 /nfs/dbraw/zinc/35/62/87/1077356287.db2.gz FEWJUJJMYUYTKE-AWEZNQCLSA-N -1 3 406.504 2.586 20 30 HFEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H]1CCCN(c2cc(C#N)ccn2)C1 ZINC000791975447 1077616773 /nfs/dbraw/zinc/61/67/73/1077616773.db2.gz KTVUHNVGNPCULZ-KRWDZBQOSA-N -1 3 405.458 2.687 20 30 HFEDHM CCN(C(=O)OC(C)(C)C)[C@H](C)CNC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000791990940 1077626755 /nfs/dbraw/zinc/62/67/55/1077626755.db2.gz PIISHSIGTHEFSM-CYBMUJFWSA-N -1 3 404.511 2.970 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCC1(SC)CCC1 ZINC000790076897 1077924454 /nfs/dbraw/zinc/92/44/54/1077924454.db2.gz LVRDZAGPYPHCKF-HNNXBMFYSA-N -1 3 409.577 2.686 20 30 HFEDHM CC(C)C[C@H](C)n1nccc1NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000792801987 1077995989 /nfs/dbraw/zinc/99/59/89/1077995989.db2.gz DPSNSZQQSRKEHJ-CABCVRRESA-N -1 3 417.535 2.946 20 30 HFEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)Nc1ccccc1OCc1ccccc1 ZINC001130630958 1079710794 /nfs/dbraw/zinc/71/07/94/1079710794.db2.gz GLSMZROLFKXQIY-UHFFFAOYSA-N -1 3 421.478 2.943 20 30 HFEDHM CN(C)C(=O)c1ccc(NC(=O)C(C#N)=C([O-])c2cc(Cc3ccccc3)[nH]n2)cc1 ZINC000793126478 1078072110 /nfs/dbraw/zinc/07/21/10/1078072110.db2.gz SOFBFFSXLVSHFU-LJQANCHMSA-N -1 3 415.453 2.663 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1cnc(C(C)C)nc1 ZINC000794410442 1078429419 /nfs/dbraw/zinc/42/94/19/1078429419.db2.gz DMYWKZHGRDUCTJ-INIZCTEOSA-N -1 3 415.519 2.836 20 30 HFEDHM C#C[C@@H](NC(=O)Cc1c(C)nc(-c2ccncc2)[n-]c1=O)c1ccc(Cl)cc1F ZINC000804421863 1078470185 /nfs/dbraw/zinc/47/01/85/1078470185.db2.gz VEJMQCMURBJXHT-GOSISDBHSA-N -1 3 410.836 2.966 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N(C)[C@H](C)c2cccc(C#N)c2)ccc1F ZINC001129983566 1078709313 /nfs/dbraw/zinc/70/93/13/1078709313.db2.gz GAUGMCJXIVTXBO-CQSZACIVSA-N -1 3 401.463 2.995 20 30 HFEDHM COc1ccc(N2CC[C@@H](CNC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)C2)cc1 ZINC001129991818 1078757547 /nfs/dbraw/zinc/75/75/47/1078757547.db2.gz YUERQHSOMCUOOY-KRWDZBQOSA-N -1 3 408.502 2.860 20 30 HFEDHM C[C@H](CC(=O)Nc1cnn(C)c1-c1ccccc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000805459350 1079083050 /nfs/dbraw/zinc/08/30/50/1079083050.db2.gz CBIXGHVRZPKZND-CQSZACIVSA-N -1 3 423.498 2.543 20 30 HFEDHM CC1(C(=O)[N-]S(=O)(=O)c2cccc(F)c2C#N)CCN(Cc2ccccc2)CC1 ZINC000805923780 1079353624 /nfs/dbraw/zinc/35/36/24/1079353624.db2.gz QEWDTAINHMAVGE-UHFFFAOYSA-N -1 3 415.490 2.805 20 30 HFEDHM COc1cccc(NC(=O)C(C#N)=C([O-])c2cnc(Br)c(OC)c2)c1 ZINC000788351161 1077122819 /nfs/dbraw/zinc/12/28/19/1077122819.db2.gz KXCFQTMDDSBIQB-CYBMUJFWSA-N -1 3 404.220 2.822 20 30 HFEDHM CC(C)N(C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)c1cnc2ccccc2c1 ZINC000791028492 1077275243 /nfs/dbraw/zinc/27/52/43/1077275243.db2.gz MLWMMESAILMLRB-UHFFFAOYSA-N -1 3 408.483 2.715 20 30 HFEDHM COCc1nc2sc(C([O-])=C(C#N)C(=O)Nc3ccccn3)c(C)c2c(OC)n1 ZINC000747020382 1077461145 /nfs/dbraw/zinc/46/11/45/1077461145.db2.gz BWECPHQVJDZJSA-NSHDSACASA-N -1 3 411.443 2.511 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)CCCN3C)ccc1F ZINC000746814063 1077577908 /nfs/dbraw/zinc/57/79/08/1077577908.db2.gz BTYOIQGQFTUQAB-UHFFFAOYSA-N -1 3 417.506 2.602 20 30 HFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OC[C@@H]1CCC(C)(C)O1 ZINC000792031133 1077658330 /nfs/dbraw/zinc/65/83/30/1077658330.db2.gz LBHSDEYQJNUOPD-HOCLYGCPSA-N -1 3 408.520 2.641 20 30 HFEDHM C#CCOc1ccc(C(=O)NCc2cccc(-c3nnc(C(=O)OCC)[n-]3)c2)cc1 ZINC000790161179 1077963231 /nfs/dbraw/zinc/96/32/31/1077963231.db2.gz YJMYJIMUHFUYER-UHFFFAOYSA-N -1 3 404.426 2.590 20 30 HFEDHM C#CCOc1ccc(C(=O)NCc2cccc(-c3n[n-]c(C(=O)OCC)n3)c2)cc1 ZINC000790161179 1077963233 /nfs/dbraw/zinc/96/32/33/1077963233.db2.gz YJMYJIMUHFUYER-UHFFFAOYSA-N -1 3 404.426 2.590 20 30 HFEDHM C#CCN(Cc1ccccc1)C(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000807207815 1080357066 /nfs/dbraw/zinc/35/70/66/1080357066.db2.gz FQWLQZMKSJGLPA-UHFFFAOYSA-N -1 3 423.897 2.602 20 30 HFEDHM C#CC[C@H](Cc1ccccc1)NC(=O)N1CCC(c2n[n-]c(C(=O)OCC)n2)CC1 ZINC000807469241 1080645265 /nfs/dbraw/zinc/64/52/65/1080645265.db2.gz FUWQHLZTASUETB-GOSISDBHSA-N -1 3 409.490 2.505 20 30 HFEDHM C#CC[C@H](Cc1ccccc1)NC(=O)N1CCC(c2nnc(C(=O)OCC)[n-]2)CC1 ZINC000807469241 1080645271 /nfs/dbraw/zinc/64/52/71/1080645271.db2.gz FUWQHLZTASUETB-GOSISDBHSA-N -1 3 409.490 2.505 20 30 HFEDHM N#CC(C(=O)Nc1ccc2c(c1)OCCO2)=C([O-])c1cc(Cc2ccccc2)[nH]n1 ZINC000793124086 1078071634 /nfs/dbraw/zinc/07/16/34/1078071634.db2.gz JBXIDWALYYAUEE-KRWDZBQOSA-N -1 3 402.410 2.733 20 30 HFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCC1CCSCC1 ZINC000747145030 1078278946 /nfs/dbraw/zinc/27/89/46/1078278946.db2.gz WMUFKLMRUDQDOG-INIZCTEOSA-N -1 3 410.561 2.826 20 30 HFEDHM Cc1ccncc1CN(C)C(=O)[C@@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000794201023 1078384268 /nfs/dbraw/zinc/38/42/68/1078384268.db2.gz MSCMRAFVPMSGME-GOSISDBHSA-N -1 3 414.531 2.502 20 30 HFEDHM COc1cc(NC(=O)C[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)c(C)cc1C ZINC000794363915 1078426350 /nfs/dbraw/zinc/42/63/50/1078426350.db2.gz REDSQGTZTHQSCT-CQSZACIVSA-N -1 3 401.488 2.768 20 30 HFEDHM C#CC[C@H](Cc1ccccc1)NC(=O)C[C@H](C)[N-]S(=O)(=O)c1cccnc1Cl ZINC000804456435 1078494217 /nfs/dbraw/zinc/49/42/17/1078494217.db2.gz AEIYVGWNACSUJE-DOTOQJQBSA-N -1 3 419.934 2.543 20 30 HFEDHM C=C(C)CN(Cc1ccc(CO)o1)C(=O)c1ccc(F)c(S(=O)(=O)[N-]C(C)C)c1 ZINC000804462041 1078503077 /nfs/dbraw/zinc/50/30/77/1078503077.db2.gz BTNPLYVETOXAML-UHFFFAOYSA-N -1 3 424.494 2.816 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCC(=O)CC(C)(C)C ZINC000805357328 1079030717 /nfs/dbraw/zinc/03/07/17/1079030717.db2.gz PJTPZXIBYDCWBI-INIZCTEOSA-N -1 3 408.520 2.832 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1ccn(CCC)c1 ZINC000788170242 1077074201 /nfs/dbraw/zinc/07/42/01/1077074201.db2.gz HJJOXBRWSCSMID-SFHVURJKSA-N -1 3 416.547 2.812 20 30 HFEDHM C[C@H](CC(=O)Nc1cc(C2(C)CCCC2)on1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000790993898 1077263774 /nfs/dbraw/zinc/26/37/74/1077263774.db2.gz YUJVVRQWCGVLBB-CYBMUJFWSA-N -1 3 416.503 2.962 20 30 HFEDHM Cc1ccn(-c2ccc(NC(=O)C[C@H](C)/N=C3/[N-]S(=O)(=O)c4ccccc43)cc2)n1 ZINC000791439884 1077407807 /nfs/dbraw/zinc/40/78/07/1077407807.db2.gz SECJSPVFTOHJBL-HNNXBMFYSA-N -1 3 423.498 2.637 20 30 HFEDHM CS[C@@H]1CCCCN(C(=O)[C@@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC000772732255 1077430089 /nfs/dbraw/zinc/43/00/89/1077430089.db2.gz CTPDLPKOUGWSLZ-NVXWUHKLSA-N -1 3 423.604 2.884 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2nccn2-c2ccccc2)ccc1F ZINC000792479165 1077875399 /nfs/dbraw/zinc/87/53/99/1077875399.db2.gz QPODAARCDHONRI-UHFFFAOYSA-N -1 3 400.435 2.728 20 30 HFEDHM CCOC(=O)c1nnc(-c2cccc(CNC(=O)C=Cc3ccccc3C#N)c2)[n-]1 ZINC000790156998 1077961372 /nfs/dbraw/zinc/96/13/72/1077961372.db2.gz COUIGMOGAORHII-ZHACJKMWSA-N -1 3 401.426 2.850 20 30 HFEDHM CCOC(=O)c1nc(-c2cccc(CNC(=O)C=Cc3ccccc3C#N)c2)n[n-]1 ZINC000790156998 1077961375 /nfs/dbraw/zinc/96/13/75/1077961375.db2.gz COUIGMOGAORHII-ZHACJKMWSA-N -1 3 401.426 2.850 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C(C)C)[C@H](O)c2ccccc2)ccc1F ZINC000790396220 1078024519 /nfs/dbraw/zinc/02/45/19/1078024519.db2.gz DLTISIOADQMNTE-VQTJNVASSA-N -1 3 420.506 2.778 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1cccc2c1CCO2 ZINC000794143242 1078377686 /nfs/dbraw/zinc/37/76/86/1078377686.db2.gz PUJGOFRMANBSNY-KRWDZBQOSA-N -1 3 413.499 2.858 20 30 HFEDHM C=CCn1c(=O)c2ccc(C(=O)N(CCC)CCN3CCCC3)cc2[n-]c1=S ZINC000804442741 1078509117 /nfs/dbraw/zinc/50/91/17/1078509117.db2.gz LWERKUYGSSZUSA-UHFFFAOYSA-N -1 3 400.548 2.819 20 30 HFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCC(=O)CC(C)(C)C ZINC000805332182 1079022120 /nfs/dbraw/zinc/02/21/20/1079022120.db2.gz ZBHUAHOSCBIEPU-INIZCTEOSA-N -1 3 408.520 2.688 20 30 HFEDHM C[C@@H](CC(=O)Nc1cnn(C)c1-c1ccccc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000805459347 1079083079 /nfs/dbraw/zinc/08/30/79/1079083079.db2.gz CBIXGHVRZPKZND-AWEZNQCLSA-N -1 3 423.498 2.543 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2cnn(C)c2-c2ccccc2)ccc1F ZINC000805460931 1079083868 /nfs/dbraw/zinc/08/38/68/1079083868.db2.gz SXEZGJZZXDAWGY-UHFFFAOYSA-N -1 3 414.462 2.943 20 30 HFEDHM N#Cc1ccc(S(=O)(=O)[N-]C(=O)C2CCN(Cc3ccccc3)CC2)cc1Cl ZINC000805874402 1079315574 /nfs/dbraw/zinc/31/55/74/1079315574.db2.gz DKCUOZLKVBLLPO-UHFFFAOYSA-N -1 3 417.918 2.929 20 30 HFEDHM C=CCN1C(=S)N=NC1c1sc(NC(=O)c2cc(F)cc3n[n-]nc32)nc1C ZINC000788277271 1077095958 /nfs/dbraw/zinc/09/59/58/1077095958.db2.gz GHHRJNWPZHPOFW-UHFFFAOYSA-N -1 3 416.467 2.847 20 30 HFEDHM COC(=O)c1sc(S(=O)(=O)[N-]Cc2cc(C#N)ccc2F)c(C)c1Cl ZINC000788637626 1077242196 /nfs/dbraw/zinc/24/21/96/1077242196.db2.gz YGKSQKGVZPBBOE-UHFFFAOYSA-N -1 3 402.856 2.986 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)NCc2c(Cl)cccc2OC)ccc1F ZINC000791007096 1077266381 /nfs/dbraw/zinc/26/63/81/1077266381.db2.gz BMINWRIEODRTEZ-UHFFFAOYSA-N -1 3 412.870 2.882 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCC1(OC)CCCC1 ZINC000791281907 1077368614 /nfs/dbraw/zinc/36/86/14/1077368614.db2.gz AZQQDCQTCIGVOO-INIZCTEOSA-N -1 3 408.520 2.786 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)Cc1ccc(C)cn1 ZINC000789868509 1077843927 /nfs/dbraw/zinc/84/39/27/1077843927.db2.gz YKQAUZHAPZHCHN-SFHVURJKSA-N -1 3 414.531 2.646 20 30 HFEDHM C=CC[C@]1(C(=O)NCCNC(=O)c2ccc([O-])cc2)CCCN1C(=O)OC(C)(C)C ZINC000790794723 1078136967 /nfs/dbraw/zinc/13/69/67/1078136967.db2.gz RFDRVWYSSXBZGE-JOCHJYFZSA-N -1 3 417.506 2.584 20 30 HFEDHM Cc1ccc(N2CCC[C@@H]([N-]S(=O)(=O)Cc3ccc(C#N)cc3F)C2=O)cc1 ZINC000790850095 1078148582 /nfs/dbraw/zinc/14/85/82/1078148582.db2.gz DGQBKXXJDWAQDA-LJQANCHMSA-N -1 3 401.463 2.621 20 30 HFEDHM CCN(CC)C(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)Cc1ccc(C#N)cc1F ZINC000790821029 1078155806 /nfs/dbraw/zinc/15/58/06/1078155806.db2.gz FBUBGAFHOAGRFX-FQEVSTJZSA-N -1 3 417.506 2.596 20 30 HFEDHM CC(C)COc1cccc(COC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)c1 ZINC000793405526 1078157004 /nfs/dbraw/zinc/15/70/04/1078157004.db2.gz OZJACHALGLTNPP-UHFFFAOYSA-N -1 3 402.472 2.503 20 30 HFEDHM Cc1cc(C)c(N2CC[C@@H]([N-]S(=O)(=O)Cc3ccc(C#N)cc3F)C2=O)c(C)c1 ZINC000790882990 1078170097 /nfs/dbraw/zinc/17/00/97/1078170097.db2.gz IJEYKXICQBZTAM-LJQANCHMSA-N -1 3 415.490 2.848 20 30 HFEDHM C[C@@H](CC(=O)N[C@@H]1CCCc2ccc(F)cc21)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000794059544 1078367632 /nfs/dbraw/zinc/36/76/32/1078367632.db2.gz WIPVWEQUGMWXTK-SCLBCKFNSA-N -1 3 415.490 2.837 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N(Cc2ccccc2OC)OC)ccc1F ZINC000794139565 1078377251 /nfs/dbraw/zinc/37/72/51/1078377251.db2.gz CPTFXSCCFGUVJG-UHFFFAOYSA-N -1 3 408.451 2.502 20 30 HFEDHM C#C[C@@H](NC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1[O-])c1ccc(Cl)cc1F ZINC000804418783 1078468962 /nfs/dbraw/zinc/46/89/62/1078468962.db2.gz WFXFOWQIPZHKPZ-MRXNPFEDSA-N -1 3 415.783 2.771 20 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C#CCn1cc(CNC(=O)c2cc(S(=O)(=O)[N-]c3ccc(C)cc3)ccc2C)cn1 ZINC000788219456 1077082096 /nfs/dbraw/zinc/08/20/96/1077082096.db2.gz VTHNXPGOMBTAIE-UHFFFAOYSA-N -1 3 422.510 2.864 20 30 HFEDHM COc1ccccc1NC(=O)C(C#N)=C([O-])c1cnc(Br)c(OC)c1 ZINC000788352250 1077123579 /nfs/dbraw/zinc/12/35/79/1077123579.db2.gz RQAXNSPWLRTIGN-NSHDSACASA-N -1 3 404.220 2.822 20 30 HFEDHM Cc1cc(S(=O)(=O)[N-][C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)sc1Cl ZINC000788905836 1077348102 /nfs/dbraw/zinc/34/81/02/1077348102.db2.gz UMGJZGSGVBXTCD-WDEREUQCSA-N -1 3 405.929 2.747 20 30 HFEDHM Cc1cc(C)c(N2CC[C@@H]([N-]S(=O)(=O)Cc3cc(C#N)ccc3F)C2=O)c(C)c1 ZINC000788950860 1077360036 /nfs/dbraw/zinc/36/00/36/1077360036.db2.gz NFVCOPFBGACBFH-LJQANCHMSA-N -1 3 415.490 2.848 20 30 HFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCC1(OC)CCCC1 ZINC000791281910 1077368662 /nfs/dbraw/zinc/36/86/62/1077368662.db2.gz AZQQDCQTCIGVOO-MRXNPFEDSA-N -1 3 408.520 2.786 20 30 HFEDHM C=CC[C@@]1(C(=O)OCC(=O)[N-]C(=O)c2cccs2)CCCN1C(=O)OC(C)(C)C 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/nfs/dbraw/zinc/64/50/40/1080645040.db2.gz FUWQHLZTASUETB-SFHVURJKSA-N -1 3 409.490 2.505 20 30 HFEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)N1CC=C(c2cccc(Cl)c2)CC1 ZINC000794023795 1078363162 /nfs/dbraw/zinc/36/31/62/1078363162.db2.gz JNEPGASZHRTYSS-UHFFFAOYSA-N -1 3 415.902 2.694 20 30 HFEDHM C[C@H](CC(=O)N[C@@H]1CCCc2ccc(F)cc21)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000794059537 1078367530 /nfs/dbraw/zinc/36/75/30/1078367530.db2.gz WIPVWEQUGMWXTK-FZKQIMNGSA-N -1 3 415.490 2.837 20 30 HFEDHM Cc1ccc(-c2cccnc2)cc1NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000794091635 1078371256 /nfs/dbraw/zinc/37/12/56/1078371256.db2.gz CZTUUWJNBSKEAA-UHFFFAOYSA-N -1 3 406.467 2.734 20 30 HFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCC[C@](C)(OC)CC1 ZINC000794185806 1078382585 /nfs/dbraw/zinc/38/25/85/1078382585.db2.gz WPJNYDYLCWPBBP-UWJYYQICSA-N -1 3 421.563 2.702 20 30 HFEDHM C#CC[C@@H](Cc1ccccc1)NC(=O)CCc1c(C)nc(-c2ccncc2)[n-]c1=O ZINC000804454573 1078494258 /nfs/dbraw/zinc/49/42/58/1078494258.db2.gz QUZISOGZDXCYQX-FQEVSTJZSA-N -1 3 400.482 2.824 20 30 HFEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCC[C@@H]1COC(=O)NC(C)C ZINC000804931044 1078788351 /nfs/dbraw/zinc/78/83/51/1078788351.db2.gz HPAFSTNKFHKWGO-MRXNPFEDSA-N -1 3 402.495 2.724 20 30 HFEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCC(=O)CC(C)(C)C ZINC000805332183 1079022022 /nfs/dbraw/zinc/02/20/22/1079022022.db2.gz ZBHUAHOSCBIEPU-MRXNPFEDSA-N -1 3 408.520 2.688 20 30 HFEDHM C=CCN1CCC([N-]S(=O)(=O)c2cc(C(=O)OC)c(Cl)cc2Cl)CC1 ZINC000747265926 1079220066 /nfs/dbraw/zinc/22/00/66/1079220066.db2.gz CHMFZFZABYDGJI-UHFFFAOYSA-N -1 3 407.319 2.709 20 30 HFEDHM COc1cccc(NC(=O)C(C#N)=C([O-])c2cnc(Br)c(OC)c2)c1 ZINC000788351163 1077122924 /nfs/dbraw/zinc/12/29/24/1077122924.db2.gz KXCFQTMDDSBIQB-ZDUSSCGKSA-N -1 3 404.220 2.822 20 30 HFEDHM COc1cc(Cl)c(Cl)cc1NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000791121841 1077304464 /nfs/dbraw/zinc/30/44/64/1077304464.db2.gz YDXFVRWERCUKBX-UHFFFAOYSA-N -1 3 414.270 2.679 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)NC[C@H]2CCC3(CCCCC3)O2)ccc1F ZINC000791178324 1077329741 /nfs/dbraw/zinc/32/97/41/1077329741.db2.gz JMECPCJGAIWZHN-MRXNPFEDSA-N -1 3 410.511 2.902 20 30 HFEDHM COC1(COC(=O)[C@@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CCCC1 ZINC000791257689 1077349696 /nfs/dbraw/zinc/34/96/96/1077349696.db2.gz MGSUFNGDNIDKGZ-MRXNPFEDSA-N -1 3 408.520 2.642 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N(Cc2ccccc2)C[C@H](O)CC)ccc1F ZINC000772730078 1077400889 /nfs/dbraw/zinc/40/08/89/1077400889.db2.gz REPYAVVCKBHZRR-GOSISDBHSA-N -1 3 420.506 2.703 20 30 HFEDHM Cc1c(C([O-])=C(C#N)C(=O)Nc2ccc3c(c2)OCCO3)nnn1CC1CCCC1 ZINC000789406277 1077562977 /nfs/dbraw/zinc/56/29/77/1077562977.db2.gz SVXIQZZAVJVFOX-INIZCTEOSA-N -1 3 409.446 2.509 20 30 HFEDHM C#CCN1C(=O)C(=N[N-]c2ccc([N+](=O)[O-])cn2)c2cc(Br)ccc21 ZINC000747047658 1077585159 /nfs/dbraw/zinc/58/51/59/1077585159.db2.gz DLYGLGAONLJUFZ-UHFFFAOYSA-N -1 3 400.192 2.548 20 30 HFEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCCc1cn(-c2ccccc2F)nn1 ZINC000789511917 1077604495 /nfs/dbraw/zinc/60/44/95/1077604495.db2.gz QRVXSDJLXCOLPR-UHFFFAOYSA-N -1 3 409.421 2.714 20 30 HFEDHM C[C@@H](CC(=O)OCC#Cc1ccccc1Cl)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000747071827 1077830041 /nfs/dbraw/zinc/83/00/41/1077830041.db2.gz VHYVLBYHIREQHD-AWEZNQCLSA-N -1 3 416.886 2.752 20 30 HFEDHM Cc1ccc(CN(C)C(=O)[C@@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)nc1 ZINC000789867238 1077843682 /nfs/dbraw/zinc/84/36/82/1077843682.db2.gz LGXDAZNLSXVCIU-GOSISDBHSA-N -1 3 414.531 2.502 20 30 HFEDHM CSc1ccccc1CN(C)C(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000792542605 1077905317 /nfs/dbraw/zinc/90/53/17/1077905317.db2.gz LKSGCFWDYOXWBE-AWEZNQCLSA-N -1 3 417.556 2.884 20 30 HFEDHM Cc1cc(F)ccc1CN(C)C(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000792651630 1077958995 /nfs/dbraw/zinc/95/89/95/1077958995.db2.gz FLMJBSVMFAMRMH-AWEZNQCLSA-N -1 3 403.479 2.610 20 30 HFEDHM C#CCOc1ccccc1C[N-]S(=O)(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C ZINC000790842897 1078144942 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HOJVBSXCWAECGW-OCCSQVGLSA-N -1 3 405.442 2.597 20 30 HFEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@@H](C(C)C)C(F)(F)F ZINC000787698230 1076916519 /nfs/dbraw/zinc/91/65/19/1076916519.db2.gz VXYNTBOSNGDGMH-HIFRSBDPSA-N -1 3 419.469 2.843 20 30 HFEDHM N#Cc1ccc(Cl)c(S(=O)(=O)[N-]C[C@](O)(c2ccccc2)C(F)(F)F)c1 ZINC000772713340 1077053972 /nfs/dbraw/zinc/05/39/72/1077053972.db2.gz ZAKGJHOPEXYHOU-HNNXBMFYSA-N -1 3 404.797 2.940 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)OCc2ccc([N+](=O)[O-])cc2F)ccc1F ZINC000746956981 1077268501 /nfs/dbraw/zinc/26/85/01/1077268501.db2.gz KJDHKJKUHKFRGR-UHFFFAOYSA-N -1 3 412.370 2.694 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)NC[C@@H]2CCC3(CCCCC3)O2)ccc1F ZINC000791178323 1077329756 /nfs/dbraw/zinc/32/97/56/1077329756.db2.gz JMECPCJGAIWZHN-INIZCTEOSA-N -1 3 410.511 2.902 20 30 HFEDHM COC1(COC(=O)[C@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CCCC1 ZINC000791257686 1077349635 /nfs/dbraw/zinc/34/96/35/1077349635.db2.gz MGSUFNGDNIDKGZ-INIZCTEOSA-N -1 3 408.520 2.642 20 30 HFEDHM COc1ccc(Cl)c(COC(=O)C[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)c1 ZINC000791402695 1077399602 /nfs/dbraw/zinc/39/96/02/1077399602.db2.gz VTZKMZYYYREKRF-LBPRGKRZSA-N -1 3 422.890 2.909 20 30 HFEDHM COc1cc(C([O-])=C(C#N)C(=O)Nc2ccc(OC)c(OC)c2)cc([N+](=O)[O-])c1C ZINC000791772034 1077547000 /nfs/dbraw/zinc/54/70/00/1077547000.db2.gz UEDPQJYURHHSNN-AWEZNQCLSA-N -1 3 413.386 2.890 20 30 HFEDHM C[C@H](CC(=O)Oc1ccc([C@@H]2CCOC2)cc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000792162132 1077718082 /nfs/dbraw/zinc/71/80/82/1077718082.db2.gz MKSCCERVWGZGNE-GDBMZVCRSA-N -1 3 414.483 2.613 20 30 HFEDHM CCO[C@H](CCNC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C1CCCC1 ZINC000746878953 1077948316 /nfs/dbraw/zinc/94/83/16/1077948316.db2.gz HYEGMBASIQTCHT-CRAIPNDOSA-N -1 3 421.563 2.605 20 30 HFEDHM CCCCCCC[C@]1(C)NC(=O)N([N-]C(=O)c2cc3c(cc2OC)OCO3)C1=O ZINC000793985514 1078356298 /nfs/dbraw/zinc/35/62/98/1078356298.db2.gz CIPORSUTPHJTOQ-FQEVSTJZSA-N -1 3 405.451 2.740 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H]2C[C@H]2c2ccc(OC)cc2)ccc1F ZINC000794157288 1078385452 /nfs/dbraw/zinc/38/54/52/1078385452.db2.gz JJGOBHOZIIOPMA-FUHWJXTLSA-N -1 3 404.463 2.585 20 30 HFEDHM Cc1ccc(-c2ncc[nH]2)cc1NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000794212549 1078394279 /nfs/dbraw/zinc/39/42/79/1078394279.db2.gz HMPLIUYJFZGIHI-CQSZACIVSA-N -1 3 423.498 2.841 20 30 HFEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)N1CCC(c2cccc(Cl)c2)CC1 ZINC000794277237 1078399192 /nfs/dbraw/zinc/39/91/92/1078399192.db2.gz GCZJELNUAOAOJY-UHFFFAOYSA-N -1 3 417.918 2.785 20 30 HFEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cc(Br)ccc1O ZINC000804737137 1078595617 /nfs/dbraw/zinc/59/56/17/1078595617.db2.gz JHIKXYUMJUFSHY-UHFFFAOYSA-N -1 3 404.264 2.993 20 30 HFEDHM Cc1c(F)cc(Cl)c2c1CCCN2C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001129963118 1078637577 /nfs/dbraw/zinc/63/75/77/1078637577.db2.gz MCAYAAMBZIEBDW-UHFFFAOYSA-N -1 3 421.881 2.805 20 30 HFEDHM C[C@@H](CC(=O)Nc1cc(C2(C)CCCC2)on1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000790993900 1077263813 /nfs/dbraw/zinc/26/38/13/1077263813.db2.gz YUJVVRQWCGVLBB-ZDUSSCGKSA-N -1 3 416.503 2.962 20 30 HFEDHM COc1cccc(C(=O)[N-]n2c(C)c(Br)c(C)c(C#N)c2=O)c1OC ZINC000791172703 1077327193 /nfs/dbraw/zinc/32/71/93/1077327193.db2.gz IJOUWZPQWZBYQY-UHFFFAOYSA-N -1 3 406.236 2.500 20 30 HFEDHM COc1ccc(Cl)c(COC(=O)C[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)c1 ZINC000791402694 1077399532 /nfs/dbraw/zinc/39/95/32/1077399532.db2.gz VTZKMZYYYREKRF-GFCCVEGCSA-N -1 3 422.890 2.909 20 30 HFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H]2[C@@H]3CCc4ccccc4[C@@H]32)ccc1F ZINC000772729698 1077402781 /nfs/dbraw/zinc/40/27/81/1077402781.db2.gz NPESKZGYMSEDCH-LSTHTHJFSA-N -1 3 400.475 2.748 20 30 HFEDHM COc1ccc(NC(=O)C(C#N)=C([O-])c2nnn(CC3CCCC3)c2C)cc1OC ZINC000789404238 1077562374 /nfs/dbraw/zinc/56/23/74/1077562374.db2.gz QOWPHJPHXRDBDN-MRXNPFEDSA-N -1 3 411.462 2.755 20 30 HFEDHM CC(C)C[C@H](C)n1nccc1NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000792801992 1077996298 /nfs/dbraw/zinc/99/62/98/1077996298.db2.gz DPSNSZQQSRKEHJ-GJZGRUSLSA-N -1 3 417.535 2.946 20 30 HFEDHM C=CCN1CCC(NC(=O)c2ccc([N-]S(=O)(=O)C(F)(F)F)c(C)c2)CC1 ZINC000747383454 1080446780 /nfs/dbraw/zinc/44/67/80/1080446780.db2.gz MAGIJKVHRWQQGP-UHFFFAOYSA-N -1 3 405.442 2.637 20 30 HFEDHM CCOC(=O)C1=C(Nc2cc3ncnc-3c(C#N)[n-]2)CCN(Cc2ccccc2)C1 ZINC001170521781 1080513666 /nfs/dbraw/zinc/51/36/66/1080513666.db2.gz OZQHUACAFOFEAL-UHFFFAOYSA-N -1 3 402.458 2.965 20 30 HFEDHM