smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)/C=C1/S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(C2CCCCC2)C1=O ZINC000033716877 121233756 /nfs/dbraw/zinc/23/37/56/121233756.db2.gz BKHJIROMCMYXTN-UIJPVKIYSA-N 0 0 411.524 3.182 40 30 HGEBRN COCCOc1ncccc1-c1noc([C@@H]2CCCN2Cc2cccc(C#N)c2)n1 ZINC000035424971 291237402 /nfs/dbraw/zinc/23/74/02/291237402.db2.gz KPBZMUFHGLKYQK-IBGZPJMESA-N 0 0 405.458 3.366 40 30 biogenic,in-vitro HGEBRN C/C(=N\OCC(=O)OCc1cc(Cl)cc2c1OCOC2)c1ccc2c(c1)OCO2 ZINC000009959850 518471977 /nfs/dbraw/zinc/47/19/77/518471977.db2.gz LEXAWVGLHJXTMS-WSDLNYQXSA-N 0 0 419.817 3.419 40 30 HGEBRN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000032505038 518550029 /nfs/dbraw/zinc/55/00/29/518550029.db2.gz SGWBQEXLOCQJNE-ODLVHFPJSA-N 0 0 420.478 3.353 40 30 HGEBRN C=CCN(Cc1ccc(C(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224483693 518776731 /nfs/dbraw/zinc/77/67/31/518776731.db2.gz FESVKAFYXFOWJA-UHFFFAOYSA-N 0 0 414.527 3.308 40 30 HGEBRN C=CCN(Cc1ccc(C(=O)NCCC)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224484530 518778899 /nfs/dbraw/zinc/77/88/99/518778899.db2.gz MJMDUHCDBDUVAU-UHFFFAOYSA-N 0 0 402.516 3.212 40 30 HGEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl ZINC000032634671 519861609 /nfs/dbraw/zinc/86/16/09/519861609.db2.gz UVSZOUCAZNPFDL-WBWGMUNBSA-N 0 0 407.344 3.395 40 30 HGEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000032503956 519904232 /nfs/dbraw/zinc/90/42/32/519904232.db2.gz OEEFVNKBPWJOBU-DXNFXHBHSA-N 0 0 400.953 3.127 40 30 HGEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1 ZINC000032502990 519904811 /nfs/dbraw/zinc/90/48/11/519904811.db2.gz PXBZQXAWWJYANV-CQOSDQHZSA-N 0 0 423.604 3.324 40 30 HGEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000032503678 519904937 /nfs/dbraw/zinc/90/49/37/519904937.db2.gz LPNXFNBGKYZDCZ-YKHTYXQRSA-N 0 0 400.953 3.127 40 30 HGEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F ZINC000033936471 520211023 /nfs/dbraw/zinc/21/10/23/520211023.db2.gz DNONYFKEVARLFG-LWLIDHTLSA-N 0 0 415.461 3.392 40 30 HGEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000032639524 521480230 /nfs/dbraw/zinc/48/02/30/521480230.db2.gz WPVDHIQTDORWPW-DXNFXHBHSA-N 0 0 400.953 3.378 40 30 HGEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000101304247 521481533 /nfs/dbraw/zinc/48/15/33/521481533.db2.gz FXQSLSACKSBXJG-SJTPKYKMSA-N 0 0 414.980 3.373 40 30 HGEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 ZINC000036638740 521898358 /nfs/dbraw/zinc/89/83/58/521898358.db2.gz LJLROYWCJADQDO-GXXQIEGQSA-N 0 0 404.916 3.127 40 30 HGEBRN COC1=C[C@H](CN=Nc2ccc([N+](=O)[O-])cn2)CC=C1Oc1ccc([N+](=O)[O-])cn1 ZINC000032189153 522650006 /nfs/dbraw/zinc/65/00/06/522650006.db2.gz ANPQVFBAKALCGI-PITUFAOZSA-N 0 0 412.362 3.204 40 30 HGEBRN CN1C(=O)C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(Br)ccc21 ZINC000015018518 523676858 /nfs/dbraw/zinc/67/68/58/523676858.db2.gz DVUZSWQUHIENPC-JXAWBTAJSA-N 0 0 420.179 3.058 40 30 HGEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C)c1 ZINC000032506689 524335650 /nfs/dbraw/zinc/33/56/50/524335650.db2.gz KEQLYVIOOXTIBW-NJOYMBDGSA-N 0 0 414.552 3.148 40 30 HGEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101303448 524728518 /nfs/dbraw/zinc/72/85/18/524728518.db2.gz LOLUARRKUCXPIV-IUTYPILCSA-N 0 0 400.953 3.296 40 30 HGEBRN Cc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101305753 524916990 /nfs/dbraw/zinc/91/69/90/524916990.db2.gz OGHLGOWHSFYRBM-YTCPRFGJSA-N 0 0 414.552 3.229 40 30 HGEBRN C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@@]12COCO2 ZINC000012655884 525341719 /nfs/dbraw/zinc/34/17/19/525341719.db2.gz XFMPZUDTDPMMJQ-MWJPOEIKSA-N 0 0 402.487 3.141 40 30 HGEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000101306088 526400497 /nfs/dbraw/zinc/40/04/97/526400497.db2.gz NGYNSDGITACPQQ-SFEXGQDGSA-N 0 0 410.536 3.398 40 30 HGEBRN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000101310892 527284720 /nfs/dbraw/zinc/28/47/20/527284720.db2.gz MHTIBKYAHNECNH-JROKQLJMSA-N 0 0 420.943 3.184 40 30 HGEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)C1CC1 ZINC000101308744 527660905 /nfs/dbraw/zinc/66/09/05/527660905.db2.gz LPPFMCMQFRAXMS-INGRWJPNSA-N 0 0 405.328 3.005 40 30 HGEBRN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)c1ccccc1 ZINC000032634177 527661903 /nfs/dbraw/zinc/66/19/03/527661903.db2.gz XVJNXAHVXDOJES-FTFAEBDGSA-N 0 0 406.916 3.255 40 30 HGEBRN C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000408550975 557417810 /nfs/dbraw/zinc/41/78/10/557417810.db2.gz GMAHBTDPPYXILF-UHFFFAOYSA-N 0 0 414.405 3.187 40 30 HGEBRN COc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H](C3=O)[C@H]3C=C[C@@H]4CC3)o2)c([N+](=O)[O-])c1 ZINC000002911959 557426261 /nfs/dbraw/zinc/42/62/61/557426261.db2.gz FMFULUPKEATSJR-FNPDAIBNSA-N 0 0 421.409 3.395 40 30 HGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1F ZINC000004454176 557556000 /nfs/dbraw/zinc/55/60/00/557556000.db2.gz NJFQXSBWEXDVBI-LLSQANQASA-N 0 0 415.461 3.390 40 30 HGEBRN C=CCOc1ccc(NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1 ZINC000408626972 557559987 /nfs/dbraw/zinc/55/99/87/557559987.db2.gz YRGRIXWZLASTFZ-HNNXBMFYSA-N 0 0 404.488 3.053 40 30 HGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccs1 ZINC000004766041 557596262 /nfs/dbraw/zinc/59/62/62/557596262.db2.gz OXXABRSZRPTLBM-MZKGEVEHSA-N 0 0 403.500 3.313 40 30 HGEBRN CCOC(=O)C(C(=O)OCC)C(C)(C)C(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000006544840 557707141 /nfs/dbraw/zinc/70/71/41/557707141.db2.gz KAXGOGFCVGBBGH-YBFXNURJSA-N 0 0 424.410 3.059 40 30 HGEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OC ZINC000408752335 557816183 /nfs/dbraw/zinc/81/61/83/557816183.db2.gz HUZAZYRIEPYNPM-VCHYOVAHSA-N 0 0 413.293 3.087 40 30 HGEBRN Cc1cc(C)nc(NC(=NC(=S)Nc2c(C)cccc2C)NCCc2c[nH]cn2)n1 ZINC000014729875 558665129 /nfs/dbraw/zinc/66/51/29/558665129.db2.gz CZFZHSCYZPGWPM-UHFFFAOYSA-N 0 0 422.562 3.431 40 30 HGEBRN COC(=O)c1cc(NC(=O)C2=C[C@H](N=N)c3ccccc3C2=O)cc(C(=O)OC)c1 ZINC000016189942 558777168 /nfs/dbraw/zinc/77/71/68/558777168.db2.gz PYCHDZPDXFDYKM-KRWDZBQOSA-N 0 0 407.382 3.093 40 30 HGEBRN CCOC(=O)CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(OC)cc1 ZINC000016682234 558799523 /nfs/dbraw/zinc/79/95/23/558799523.db2.gz NOVFOALMKINDSA-SILNSSARSA-N 0 0 402.363 3.281 40 30 HGEBRN C=CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000013809836 558884450 /nfs/dbraw/zinc/88/44/50/558884450.db2.gz MVCOJEQPSZGYAE-UHFFFAOYSA-N 0 0 406.491 3.003 40 30 HGEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000245229185 558944102 /nfs/dbraw/zinc/94/41/02/558944102.db2.gz PWDOCSRXGNKTIO-JJLMKFHGSA-N 0 0 420.478 3.353 40 30 HGEBRN C=CCOc1cccc(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)c1 ZINC000223095476 559078572 /nfs/dbraw/zinc/07/85/72/559078572.db2.gz MMIKPKGMSHKPQZ-UHFFFAOYSA-N 0 0 408.907 3.305 40 30 HGEBRN CCN1C(=O)[C@@H]([C@H](O)c2ccc(F)cc2)S/C1=N/c1ccc(C(=O)OC)cc1 ZINC000100298663 559133884 /nfs/dbraw/zinc/13/38/84/559133884.db2.gz FFUSQXIHLGOTCL-DCVLJMKFSA-N 0 0 402.447 3.297 40 30 HGEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000101304251 559144866 /nfs/dbraw/zinc/14/48/66/559144866.db2.gz FXQSLSACKSBXJG-XSAFGROZSA-N 0 0 414.980 3.373 40 30 HGEBRN Cc1ccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101305798 559144965 /nfs/dbraw/zinc/14/49/65/559144965.db2.gz XZONMEICYFCFCS-QSDHIIRHSA-N 0 0 414.552 3.148 40 30 HGEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000101306530 559145095 /nfs/dbraw/zinc/14/50/95/559145095.db2.gz FKTZCBMLUOHNTI-CQOSDQHZSA-N 0 0 406.573 3.254 40 30 HGEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000101314194 559145816 /nfs/dbraw/zinc/14/58/16/559145816.db2.gz PTIMZGIUDIRISO-QNWGQDPCSA-N 0 0 424.563 3.393 40 30 HGEBRN C=CCOc1cccc(CN(C)C(=O)c2ccc(N3CCCCS3(=O)=O)cc2)c1 ZINC000224511943 559241478 /nfs/dbraw/zinc/24/14/78/559241478.db2.gz DXSRSXLDLKZISD-UHFFFAOYSA-N 0 0 414.527 3.454 40 30 HGEBRN C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OCC)cc2)cc1 ZINC000224607968 559247893 /nfs/dbraw/zinc/24/78/93/559247893.db2.gz NWRMNSDIAGIBED-UHFFFAOYSA-N 0 0 405.472 3.018 40 30 HGEBRN C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224844559 559260088 /nfs/dbraw/zinc/26/00/88/559260088.db2.gz ZOUYWMCICGCATL-UHFFFAOYSA-N 0 0 417.483 3.324 40 30 HGEBRN C=CCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCCC[C@@H]2C)n1 ZINC000225925159 559272444 /nfs/dbraw/zinc/27/24/44/559272444.db2.gz XBFYZBYZRKZNKF-ZDUSSCGKSA-N 0 0 401.565 3.269 40 30 HGEBRN N#Cc1cc2cc3c(cc2nc1SCC(=O)NCCc1ccccc1)OCCO3 ZINC000001354963 560577278 /nfs/dbraw/zinc/57/72/78/560577278.db2.gz OONHJAPMZDUNTA-UHFFFAOYSA-N 0 0 405.479 3.329 40 30 HGEBRN NS(=O)(=O)c1ccc(/N=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)cc1 ZINC000408800509 560642319 /nfs/dbraw/zinc/64/23/19/560642319.db2.gz NFXYOIUQJCDQFV-UCQKPKSFSA-N 0 0 409.467 3.102 40 30 HGEBRN C#CCOc1c(Cl)cc([C@H]2NC(=S)N=C(C)C2C(=O)OCC)cc1OCC ZINC000408820364 560645383 /nfs/dbraw/zinc/64/53/83/560645383.db2.gz XENMAZNEJMLRHW-MRXNPFEDSA-N 0 0 408.907 3.107 40 30 HGEBRN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NS(=O)(=O)c2ccccc2)o1 ZINC000408889689 560650156 /nfs/dbraw/zinc/65/01/56/560650156.db2.gz IZIDNPFEGATDMJ-XDHOZWIPSA-N 0 0 401.400 3.176 40 30 HGEBRN C=CCN1C(=O)/C(=C\c2cccn2-c2cccc(Br)c2)C(=O)NC1=S ZINC000409008963 560665809 /nfs/dbraw/zinc/66/58/09/560665809.db2.gz ATCOKPLTFZIBIQ-PTNGSMBKSA-N 0 0 416.300 3.053 40 30 HGEBRN C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc(OC)c1OC ZINC000409015321 560666353 /nfs/dbraw/zinc/66/63/53/560666353.db2.gz ZNCMLVZYWIWVPY-PILJQMSFSA-N 0 0 405.472 3.420 40 30 HGEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1 ZINC000409103143 560677577 /nfs/dbraw/zinc/67/75/77/560677577.db2.gz AZXOTCJLNPMONH-YDZHTSKRSA-N 0 0 421.413 3.462 40 30 HGEBRN O=[N+]([O-])c1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)c(Cl)cc1Cl ZINC000409199124 560690624 /nfs/dbraw/zinc/69/06/24/560690624.db2.gz BNPZPQULEBFRQL-IFRROFPPSA-N 0 0 415.212 3.113 40 30 HGEBRN CC(C)N(C(=O)CN1C(=O)S/C(=C\c2ccccc2OCC#N)C1=O)C(C)C ZINC000409199431 560692253 /nfs/dbraw/zinc/69/22/53/560692253.db2.gz DERVDHBGTYEPAP-BOPFTXTBSA-N 0 0 401.488 3.271 40 30 HGEBRN C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CCC)C2=O)cc1OCC ZINC000409225795 560698071 /nfs/dbraw/zinc/69/80/71/560698071.db2.gz LEUZQVVNQUYSBY-GXDHUFHOSA-N 0 0 407.264 3.163 40 30 HGEBRN CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1O ZINC000409282947 560706486 /nfs/dbraw/zinc/70/64/86/560706486.db2.gz PQAXWEPMWUOGAQ-UHFFFAOYSA-N 0 0 402.248 3.454 40 30 HGEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000409357936 560715603 /nfs/dbraw/zinc/71/56/03/560715603.db2.gz KTJUTTGLDRZVGZ-UHFFFAOYSA-N 0 0 416.393 3.472 40 30 HGEBRN CCOC(=O)c1ccc(/N=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1 ZINC000100216247 560724058 /nfs/dbraw/zinc/72/40/58/560724058.db2.gz FYVLLZRJYJSJFX-ZPZBNPFISA-N 0 0 410.470 3.288 40 30 HGEBRN CC1(C)CC(=O)C(=CN[C@@H]2CCCC[C@@H]2NC=C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000101319165 560728428 /nfs/dbraw/zinc/72/84/28/560728428.db2.gz HVGFFDDLYBCJPJ-HDICACEKSA-N 0 0 414.546 3.161 40 30 HGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@H]1c1ccsc1 ZINC000013568013 560814236 /nfs/dbraw/zinc/81/42/36/560814236.db2.gz MJFSELGUGKYZMK-CXMBCZLWSA-N 0 0 403.500 3.314 40 30 HGEBRN CO[C@@H]1O[C@@]23CCC4=CC(=O)CC[C@]41[C@H]2CC[C@@]1(C)[C@H]3CC[C@@H]1C(=O)COC(C)=O ZINC000118939748 560870012 /nfs/dbraw/zinc/87/00/12/560870012.db2.gz KYCSMXZCYIJRPH-RJQLDRCKSA-N 0 0 416.514 3.372 40 30 HGEBRN COc1ccc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1S(=O)(=O)NC(C)C ZINC000222900853 568530221 /nfs/dbraw/zinc/53/02/21/568530221.db2.gz CUAAYCJTJRGNHS-UHFFFAOYSA-N 0 0 413.499 3.189 40 30 HGEBRN COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc(F)cc1 ZINC000058823359 568699826 /nfs/dbraw/zinc/69/98/26/568699826.db2.gz ZWHLQYRKILFDKU-DNTJNYDQSA-N 0 0 412.284 3.343 40 30 HGEBRN O=[N+]([O-])c1cc(/C=N/n2cnnc2SCc2ccccc2)ccc1N1CCOCC1 ZINC000059489960 568708058 /nfs/dbraw/zinc/70/80/58/568708058.db2.gz FZBBKQQVBBFWIT-LPYMAVHISA-N 0 0 424.486 3.197 40 30 HGEBRN N#Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 ZINC000226077627 568785086 /nfs/dbraw/zinc/78/50/86/568785086.db2.gz QMTOYGYAEYMRNK-HNNXBMFYSA-N 0 0 403.891 3.251 40 30 HGEBRN CS(=O)(=O)N(CC(=O)Nc1cccc(C#N)c1)Cc1ccc(Cl)c(Cl)c1 ZINC000226063204 568785250 /nfs/dbraw/zinc/78/52/50/568785250.db2.gz UDXKBWIEAKPSBC-UHFFFAOYSA-N 0 0 412.298 3.265 40 30 HGEBRN Cc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c(SCc3ccc(C#N)cc3)n2)cc1 ZINC000015276969 568866317 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CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cc(Cl)cc1Cl ZINC000012139599 569399759 /nfs/dbraw/zinc/39/97/59/569399759.db2.gz SFWBJUXYXKHXJW-KSPRJTAWSA-N 0 0 413.735 3.268 40 30 HGEBRN COCCOc1ccc(-c2noc([C@@H]3CCCN3Cc3cccc(C#N)c3)n2)cn1 ZINC000035425389 291237047 /nfs/dbraw/zinc/23/70/47/291237047.db2.gz ZKNHOMNSTJWZPW-IBGZPJMESA-N 0 0 405.458 3.366 40 30 biogenic,in-vitro HGEBRN C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(=O)(=O)c2ccc(C)cc2)C=C1C ZINC000030881376 518276671 /nfs/dbraw/zinc/27/66/71/518276671.db2.gz DJJLXHXEJOMSEK-ONTIZHBOSA-N 0 0 416.587 3.267 40 30 biogenic,in-vitro HGEBRN C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2ccc(Cl)cc2)cc1OC ZINC000029126749 518323073 /nfs/dbraw/zinc/32/30/73/518323073.db2.gz KWLVWJPJKJMCSH-JOCHJYFZSA-N 0 0 411.885 3.410 40 30 in-vitro HGEBRN CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 ZINC000032639119 518552806 /nfs/dbraw/zinc/55/28/06/518552806.db2.gz AODZHPWFZQBJNL-IIZPDRCKSA-N 0 0 404.916 3.127 40 30 HGEBRN 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C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c1 ZINC000019868880 569018565 /nfs/dbraw/zinc/01/85/65/569018565.db2.gz RWIACOUNNKVJFP-OAHLLOKOSA-N 0 0 406.529 3.352 40 30 HGEBRN CC(C)(C)n1nnnc1[C@H](c1ccc(C#N)cc1)N1CCN(c2ccccc2F)CC1 ZINC000026439019 569031859 /nfs/dbraw/zinc/03/18/59/569031859.db2.gz HBCPFSNBFVWYDC-NRFANRHFSA-N 0 0 419.508 3.350 40 30 HGEBRN C=CCc1cc(C(=O)NCc2nc(-c3ccc(OC)cc3OC)no2)ccc1OC ZINC000218660036 569039186 /nfs/dbraw/zinc/03/91/86/569039186.db2.gz XANBSXDTEMSHIP-UHFFFAOYSA-N 0 0 409.442 3.421 40 30 HGEBRN CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(C)n2)CCC3)c(C#N)c1C ZINC000006206628 569329849 /nfs/dbraw/zinc/32/98/49/569329849.db2.gz BNRWYPIFVSXEAB-UHFFFAOYSA-N 0 0 416.528 3.423 40 30 HGEBRN COC(=O)COc1c(Cl)cc(C=NNc2nc3ccccc3n2C)cc1OC ZINC000007343337 569337166 /nfs/dbraw/zinc/33/71/66/569337166.db2.gz KLBXJQQZGVJIIG-UFFVCSGVSA-N 0 0 402.838 3.233 40 30 HGEBRN COc1cc([C@@H]2O[C@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc(OC)c1OC ZINC000008768885 569390284 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CCOc1ccc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N/C2CC2)cc1 ZINC000102960963 569042271 /nfs/dbraw/zinc/04/22/71/569042271.db2.gz QEKVGVVMFJHTPW-OGADNQTASA-N 0 0 422.510 3.365 40 30 HGEBRN CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C ZINC000077270441 569057743 /nfs/dbraw/zinc/05/77/43/569057743.db2.gz YVPGZUWNVLRAKT-XYNXPQAZSA-N 0 0 402.462 3.026 40 30 in-vitro HGEBRN CC(=O)C(C#N)=c1[nH]c(=O)c(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)s1 ZINC000036636030 569214318 /nfs/dbraw/zinc/21/43/18/569214318.db2.gz AJXWTDYYQGRHNA-HVFIVSQRSA-N 0 0 404.369 3.220 40 30 HGEBRN N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21 ZINC000006222290 569329971 /nfs/dbraw/zinc/32/99/71/569329971.db2.gz CWQOSUHKFATQNP-ZQFKLAOWSA-N 0 0 404.425 3.308 40 30 HGEBRN COCC/N=c1/scc(-c2ccc(F)cc2)n1/N=C/c1ccc(O)c(OC)c1 ZINC000105762424 569369956 /nfs/dbraw/zinc/36/99/56/569369956.db2.gz BCRQIZHTPCLITI-KNZXMQTDSA-N 0 0 401.463 3.499 40 30 HGEBRN CN(C)c1ncc(CN2CCCC[C@H]2c2csc(Nc3ccc(C#N)nc3)n2)cn1 ZINC000585293413 571304884 /nfs/dbraw/zinc/30/48/84/571304884.db2.gz HAMSPLCASUTDJB-IBGZPJMESA-N 0 0 420.546 3.737 40 30 HGEBRN COCCOc1ccnc(-c2noc([C@@H]3CCCN3Cc3ccc(C#N)cc3)n2)c1 ZINC000035425058 291237473 /nfs/dbraw/zinc/23/74/73/291237473.db2.gz JQGOWKCQXRMQFI-FQEVSTJZSA-N 0 0 405.458 3.366 40 30 biogenic,in-vitro HGEBRN COc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)Nc4cccc(C#N)c4)CN3C)n2)cc1 ZINC000012529928 291239450 /nfs/dbraw/zinc/23/94/50/291239450.db2.gz NIWLNFPYTZVVFF-HKUYNNGSSA-N 0 0 418.457 3.184 40 30 biogenic,in-vitro HGEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000101306083 518198124 /nfs/dbraw/zinc/19/81/24/518198124.db2.gz NGYNSDGITACPQQ-GFGLJSBJSA-N 0 0 410.536 3.398 40 30 HGEBRN C(=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N\C[C@H]1CCCO1)\c1cccnc1 ZINC000020791165 518378200 /nfs/dbraw/zinc/37/82/00/518378200.db2.gz FJPCLKSVNIIFDZ-STZYKVBFSA-N 0 0 422.510 3.345 40 30 HGEBRN C(=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N\C[C@@H]1CCCO1)\c1cccnc1 ZINC000020791168 518378649 /nfs/dbraw/zinc/37/86/49/518378649.db2.gz FJPCLKSVNIIFDZ-PYYNMAEISA-N 0 0 422.510 3.345 40 30 HGEBRN CC(=O)C(C(C)=O)=C1C=C(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O ZINC000100999444 519359265 /nfs/dbraw/zinc/35/92/65/519359265.db2.gz DRSPXHFTECAQIS-ATJXCDBQSA-N 0 0 409.463 3.090 40 30 HGEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C ZINC000032508474 519861424 /nfs/dbraw/zinc/86/14/24/519861424.db2.gz DTMJXTQKKWJNNM-XJUSPUEMSA-N 0 0 423.604 3.243 40 30 HGEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1C ZINC000032634239 519904950 /nfs/dbraw/zinc/90/49/50/519904950.db2.gz DJROYGISQSTVEW-YKHTYXQRSA-N 0 0 400.953 3.440 40 30 HGEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1 ZINC000033936434 520210582 /nfs/dbraw/zinc/21/05/82/520210582.db2.gz OQOZRMVFEHAYCX-JLBUNGTFSA-N 0 0 415.461 3.392 40 30 HGEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccs1 ZINC000033936487 520211067 /nfs/dbraw/zinc/21/10/67/520211067.db2.gz HMMWGANUGLDPOE-PSZVPEGOSA-N 0 0 403.500 3.314 40 30 HGEBRN COC(=O)CCC(N=Nc1ccccc1N=Cc1ccc([N+](=O)[O-])cc1)C(=O)OC ZINC000016189769 522922319 /nfs/dbraw/zinc/92/23/19/522922319.db2.gz BHIMSEBSHWSSRE-CCZCZXOZSA-N 0 0 412.402 3.240 40 30 HGEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000032635315 523821103 /nfs/dbraw/zinc/82/11/03/523821103.db2.gz OITDWUQOCQABCJ-QEFAFFRZSA-N 0 0 404.916 3.127 40 30 HGEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1C ZINC000032634274 523821306 /nfs/dbraw/zinc/82/13/06/523821306.db2.gz JUQRIOPQBWRCAA-RRPOTLQVSA-N 0 0 400.953 3.296 40 30 HGEBRN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3CC2)o1 ZINC000036007136 525453611 /nfs/dbraw/zinc/45/36/11/525453611.db2.gz NHCBRCUYEZDDCQ-FNPDAIBNSA-N 0 0 421.409 3.395 40 30 HGEBRN N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 ZINC000025148627 526484707 /nfs/dbraw/zinc/48/47/07/526484707.db2.gz BIAMFFWBSSSAJM-INIZCTEOSA-N 0 0 417.918 3.445 40 30 HGEBRN O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)ONC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000036625123 526829710 /nfs/dbraw/zinc/82/97/10/526829710.db2.gz YRRMMQPRNFRFLJ-UHFFFAOYSA-N 0 0 414.546 3.110 40 30 HGEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)c1ccccc1 ZINC000032503939 527661147 /nfs/dbraw/zinc/66/11/47/527661147.db2.gz SUFFIQDEONDCSM-OOADYSHXSA-N 0 0 420.943 3.251 40 30 HGEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)c1ccccc1 ZINC000032634179 527661206 /nfs/dbraw/zinc/66/12/06/527661206.db2.gz XVJNXAHVXDOJES-SJTPKYKMSA-N 0 0 406.916 3.255 40 30 HGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccs1 ZINC000004766020 557596265 /nfs/dbraw/zinc/59/62/65/557596265.db2.gz OXXABRSZRPTLBM-PZDGAKPMSA-N 0 0 403.500 3.313 40 30 HGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccccc1F ZINC000004944980 557615983 /nfs/dbraw/zinc/61/59/83/557615983.db2.gz DKUMHQCGNVVKDI-JLBUNGTFSA-N 0 0 415.461 3.392 40 30 HGEBRN CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000005516307 557659186 /nfs/dbraw/zinc/65/91/86/557659186.db2.gz TUSNMUUTGKROKQ-ZYGCFWSJSA-N 0 0 416.524 3.490 40 30 HGEBRN FC(F)(F)c1nn(CN2CCCCC2)c(=S)n1/N=C/c1ccc2c(c1)OCO2 ZINC000005636186 557665934 /nfs/dbraw/zinc/66/59/34/557665934.db2.gz JNSSHHXGOCWVHX-ZVBGSRNCSA-N 0 0 413.425 3.487 40 30 HGEBRN C=C1C(=O)O[C@@H]2/C=C(\C)C(=O)C[C@H]3OC(C)(C)O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 ZINC000005665272 557667441 /nfs/dbraw/zinc/66/74/41/557667441.db2.gz FLFMCOUWCKZBIU-QQZMHPLGSA-N 0 0 418.486 3.182 40 30 HGEBRN COc1cc2c(cc1OC)[C@]1(C=CC(=O)C(OC)=C1)N(C(=O)c1ccccc1)CC2 ZINC000005811790 557675829 /nfs/dbraw/zinc/67/58/29/557675829.db2.gz ZXBDJAOBNBGAOO-XMMPIXPASA-N 0 0 405.450 3.267 40 30 HGEBRN C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC ZINC000408705356 557733604 /nfs/dbraw/zinc/73/36/04/557733604.db2.gz CWGUESMTBBDRFX-UHFFFAOYSA-N 0 0 400.500 3.461 40 30 HGEBRN C=CCN(CC=C)S(=O)(=O)c1ccc(N2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)cc1 ZINC000408721867 557771002 /nfs/dbraw/zinc/77/10/02/557771002.db2.gz MGZQTOHXYUKYML-GCJKJVERSA-N 0 0 416.543 3.365 40 30 HGEBRN COC(=O)c1cc(C=CC(=O)Cc2ccccc2)cn1S(=O)(=O)c1ccccc1 ZINC000008665701 557799301 /nfs/dbraw/zinc/79/93/01/557799301.db2.gz SWLHUGMLBFRACF-SEYXRHQNSA-N 0 0 409.463 3.337 40 30 HGEBRN CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C ZINC000263612913 558261888 /nfs/dbraw/zinc/26/18/88/558261888.db2.gz YRFXGQHBPBMFHW-YIKXZWIRSA-N 0 0 418.505 3.494 40 30 HGEBRN COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@H]4CC3)o2)c1 ZINC000016677408 558798911 /nfs/dbraw/zinc/79/89/11/558798911.db2.gz HUZJHEBNLMMOAR-UHYUAGFUSA-N 0 0 404.422 3.264 40 30 HGEBRN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)cc1 ZINC000066088873 558983362 /nfs/dbraw/zinc/98/33/62/558983362.db2.gz OVWXZOMLULBNIN-FQEVSTJZSA-N 0 0 411.454 3.406 40 30 HGEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(CC)S(=O)(=O)CC)cc1 ZINC000222395609 558984053 /nfs/dbraw/zinc/98/40/53/558984053.db2.gz XBUORDVXOAGXFP-UHFFFAOYSA-N 0 0 415.515 3.031 40 30 HGEBRN N#CCN1CCC[C@@H]1c1cccc(Nc2nc(C(=O)NCc3ccccn3)cs2)n1 ZINC000585294326 559127162 /nfs/dbraw/zinc/12/71/62/559127162.db2.gz POZOUMQOLKJADU-GOSISDBHSA-N 0 0 419.514 3.267 40 30 HGEBRN CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100973446 559142356 /nfs/dbraw/zinc/14/23/56/559142356.db2.gz ZQPHGVUOKGVDFJ-MPOVVXLQSA-N 0 0 417.468 3.276 40 30 HGEBRN Cc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101305763 559144958 /nfs/dbraw/zinc/14/49/58/559144958.db2.gz OGHLGOWHSFYRBM-QZDOXPCSSA-N 0 0 414.552 3.229 40 30 HGEBRN COc1cccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313445 559145728 /nfs/dbraw/zinc/14/57/28/559145728.db2.gz NKXPPEADFFCRSU-JDGZLABWSA-N 0 0 422.572 3.267 40 30 HGEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101317112 559146114 /nfs/dbraw/zinc/14/61/14/559146114.db2.gz UHQMCWKMCYSRSR-ABUFQMGBSA-N 0 0 408.589 3.459 40 30 HGEBRN C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c1 ZINC000223883978 559185825 /nfs/dbraw/zinc/18/58/25/559185825.db2.gz HYXYDUAZLZZGSK-UHFFFAOYSA-N 0 0 404.488 3.039 40 30 HGEBRN C=CCN(Cc1ccc(C(=O)NCCOC)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224481532 559239608 /nfs/dbraw/zinc/23/96/08/559239608.db2.gz RNLBCZIHFRFIDK-UHFFFAOYSA-N 0 0 422.934 3.093 40 30 HGEBRN C=CCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224771255 559256990 /nfs/dbraw/zinc/25/69/90/559256990.db2.gz NSTCYHQESZDXBB-UHFFFAOYSA-N 0 0 404.444 3.461 40 30 HGEBRN C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224844039 559260018 /nfs/dbraw/zinc/26/00/18/559260018.db2.gz 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Cc1cc(C)c(C#N)c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1 ZINC000005174365 559287643 /nfs/dbraw/zinc/28/76/43/559287643.db2.gz LGDZQMLATIHVEF-UHFFFAOYSA-N 0 0 400.529 3.340 40 30 HGEBRN N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)o1 ZINC000205912645 560551958 /nfs/dbraw/zinc/55/19/58/560551958.db2.gz DHWAPKNITYQLKS-WOJGMQOQSA-N 0 0 407.451 3.477 40 30 HGEBRN COc1ccc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc2c1 ZINC000001354787 560577310 /nfs/dbraw/zinc/57/73/10/560577310.db2.gz VGQZLKXNJWOETH-UHFFFAOYSA-N 0 0 404.451 3.192 40 30 HGEBRN COc1ccc(CNC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)cc1 ZINC000001355096 560577433 /nfs/dbraw/zinc/57/74/33/560577433.db2.gz DESPPVMSUOSSDN-UHFFFAOYSA-N 0 0 421.478 3.295 40 30 HGEBRN C=CCN1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)C(C(=O)OC)=C1C ZINC000408891665 560650811 /nfs/dbraw/zinc/65/08/11/560650811.db2.gz ARWYCZMXUCEXCK-SDQBBNPISA-N 0 0 406.232 3.036 40 30 HGEBRN CCOc1ccc(N=C2S/C(=C\c3ccc(OCC(N)=O)cc3)C(=O)N2C)cc1 ZINC000408961552 560658152 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410.499 3.286 40 30 HGEBRN CSc1ncc(CN2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)cn1 ZINC000585294064 571310379 /nfs/dbraw/zinc/31/03/79/571310379.db2.gz NHBASBOWEYNXGU-MRXNPFEDSA-N 0 0 409.544 4.002 40 30 HGEBRN CN1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(Cc2ccccc2)no1 ZINC000020464261 575366326 /nfs/dbraw/zinc/36/63/26/575366326.db2.gz MXFVFGKNWRMMTB-OALUTQOASA-N 0 0 402.458 3.099 40 30 biogenic,in-vitro HGEBRN COCCNc1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(C#N)cc3)n2)cn1 ZINC000035425164 291236822 /nfs/dbraw/zinc/23/68/22/291236822.db2.gz YGFWSEUOBMHVJS-IBGZPJMESA-N 0 0 404.474 3.399 40 30 biogenic,in-vitro HGEBRN C#CCOC(=O)/C=C/c1ccc(OCc2cccnc2)c(I)c1 ZINC000226332856 518294694 /nfs/dbraw/zinc/29/46/94/518294694.db2.gz QQVOVBNFWCPRIR-SOFGYWHQSA-N 0 0 419.218 3.455 40 30 HGEBRN CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000032505036 518552730 /nfs/dbraw/zinc/55/27/30/518552730.db2.gz SGWBQEXLOCQJNE-PXHRADQGSA-N 0 0 420.478 3.353 40 30 HGEBRN 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ZINC000008768883 522965459 /nfs/dbraw/zinc/96/54/59/522965459.db2.gz JFKOSSLZVNLEAR-VZVVXEKASA-N 0 0 422.441 3.221 40 30 HGEBRN COC(=O)CCCCCC[C@@H]1[C@@H](CC[C@H](O)C#Cc2ccccc2F)[C@@H](O)C[C@@H]1O ZINC000064859068 522988309 /nfs/dbraw/zinc/98/83/09/522988309.db2.gz JAQWSGFNEJJFEJ-UJNULRONSA-N 0 0 420.521 3.190 40 30 in-vitro HGEBRN Cc1ccc(C)c(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101312839 524120175 /nfs/dbraw/zinc/12/01/75/524120175.db2.gz JVIFQAMBHULJLL-YTCPRFGJSA-N 0 0 414.552 3.148 40 30 HGEBRN COc1ccc([C@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1O ZINC000022607037 525437756 /nfs/dbraw/zinc/43/77/56/525437756.db2.gz FQURDCZFSNZBNQ-GOSISDBHSA-N 0 0 422.485 3.039 40 30 HGEBRN N#Cc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)oc1N1CCN(C(=O)c2ccco2)CC1 ZINC000036628796 526786399 /nfs/dbraw/zinc/78/63/99/526786399.db2.gz FQASGCCXAURDME-VMPITWQZSA-N 0 0 419.397 3.180 40 30 HGEBRN Cn1nccc1CN1C(=O)CS/C1=N\c1cnn(Cc2cccc(Cl)c2)c1 ZINC000101584831 527605756 /nfs/dbraw/zinc/60/57/56/527605756.db2.gz KPNACURTUUCMJR-PYCFMQQDSA-N 0 0 400.895 3.081 40 30 HGEBRN Cc1nn(C)cc1CN1C(=O)CS/C1=N\c1cnn(Cc2ccc(Cl)cc2)c1 ZINC000101584739 527692496 /nfs/dbraw/zinc/69/24/96/527692496.db2.gz JNJGZGQQBDZJDM-QOCHGBHMSA-N 0 0 414.922 3.390 40 30 HGEBRN O=S(=O)(OCCOS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000001665734 557279523 /nfs/dbraw/zinc/27/95/23/557279523.db2.gz ZZMXHSQUJPNMFG-UHFFFAOYSA-N 0 0 411.284 3.104 40 30 HGEBRN Cc1ccc(S(=O)(=O)O[C@H]2CCC[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001703298 557281643 /nfs/dbraw/zinc/28/16/43/557281643.db2.gz MIHIJVTXAJWZIP-OALUTQOASA-N 0 0 410.513 3.335 40 30 HGEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cccc1OC ZINC000408533834 557318199 /nfs/dbraw/zinc/31/81/99/557318199.db2.gz QXBPXRPJNMHAGM-YBEGLDIGSA-N 0 0 405.472 3.496 40 30 HGEBRN C=CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OCC ZINC000408565172 557472625 /nfs/dbraw/zinc/47/26/25/557472625.db2.gz ILBNOBQXJLXHJP-POCHDABASA-N 0 0 423.469 3.172 40 30 HGEBRN COCCCNC(=S)N1CCN(c2nc(C)nc3sc4c(c32)CCCC4)CC1 ZINC000004218049 557529673 /nfs/dbraw/zinc/52/96/73/557529673.db2.gz CQOUGDAGLWXNRD-UHFFFAOYSA-N 0 0 419.620 3.323 40 30 HGEBRN C=CCOc1ccc(NC(=O)[C@@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)cc1 ZINC000408616009 557542338 /nfs/dbraw/zinc/54/23/38/557542338.db2.gz DWUOWINSJAYOAS-MRXNPFEDSA-N 0 0 418.515 3.443 40 30 HGEBRN C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1Cl ZINC000408617251 557543880 /nfs/dbraw/zinc/54/38/80/557543880.db2.gz CHFOBZWFRXSPRX-UHFFFAOYSA-N 0 0 424.906 3.221 40 30 HGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1F ZINC000004454174 557555938 /nfs/dbraw/zinc/55/59/38/557555938.db2.gz NJFQXSBWEXDVBI-QHLBDZCJSA-N 0 0 415.461 3.390 40 30 HGEBRN COc1ccc(CCN2C(=O)[C@@H](CC(N)=O)S/C2=N\c2ccc(Cl)cc2)cc1 ZINC000020248464 558351525 /nfs/dbraw/zinc/35/15/25/558351525.db2.gz QZJDGRXPJAEPGB-HLGQQVFSSA-N 0 0 417.918 3.398 40 30 HGEBRN C=CCOc1cccc(NC(=O)[C@H](CC)N(c2cccc(OC)c2)S(C)(=O)=O)c1 ZINC000220623879 558622737 /nfs/dbraw/zinc/62/27/37/558622737.db2.gz VCHZABXGPMMYCE-FQEVSTJZSA-N 0 0 418.515 3.443 40 30 HGEBRN CCN(CC)c1nc(N=NCc2ccncc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000014920291 558679256 /nfs/dbraw/zinc/67/92/56/558679256.db2.gz NFRJHXWONKXUGU-FYJGNVAPSA-N 0 0 407.438 3.211 40 30 HGEBRN COCc1nnc(NC(=O)CN2CCC[C@H](c3nc4ccccc4n3C)C2)s1 ZINC000019716060 558977537 /nfs/dbraw/zinc/97/75/37/558977537.db2.gz HRNQFEHQTMWLCB-ZDUSSCGKSA-N 0 0 400.508 3.039 40 30 HGEBRN CCc1ccc(N2/C(=N\C(=O)c3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000100921567 559141748 /nfs/dbraw/zinc/14/17/48/559141748.db2.gz LSBSILUQDMJMMQ-YTCPRFGJSA-N 0 0 414.552 3.473 40 30 HGEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000101300478 559144547 /nfs/dbraw/zinc/14/45/47/559144547.db2.gz PEFMNLLEEWIETR-SFEXGQDGSA-N 0 0 410.536 3.398 40 30 HGEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl)C1CC1 ZINC000101303712 559144750 /nfs/dbraw/zinc/14/47/50/559144750.db2.gz GXMFRAZHCGXZPL-ZJJJRPFJSA-N 0 0 405.328 3.005 40 30 HGEBRN CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000101305050 559144878 /nfs/dbraw/zinc/14/48/78/559144878.db2.gz JWTGLJJBHMLMQM-UELNFNFASA-N 0 0 402.497 3.100 40 30 HGEBRN Cc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101305758 559144989 /nfs/dbraw/zinc/14/49/89/559144989.db2.gz OGHLGOWHSFYRBM-QSDHIIRHSA-N 0 0 414.552 3.229 40 30 HGEBRN Cc1cccc(C)c1N1C(=NC(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101309869 559145329 /nfs/dbraw/zinc/14/53/29/559145329.db2.gz OEKLWDHOWOPVBZ-MVMOUZJFSA-N 0 0 414.552 3.148 40 30 HGEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000101314201 559145853 /nfs/dbraw/zinc/14/58/53/559145853.db2.gz PTIMZGIUDIRISO-UGJKGHESSA-N 0 0 424.563 3.393 40 30 HGEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000101314387 559145882 /nfs/dbraw/zinc/14/58/82/559145882.db2.gz ZUGKMSCLLJQKQB-INGRWJPNSA-N 0 0 407.344 3.395 40 30 HGEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319337 559146370 /nfs/dbraw/zinc/14/63/70/559146370.db2.gz KUBJMJFLODFANM-JDGZLABWSA-N 0 0 423.604 3.099 40 30 HGEBRN O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C(N=Nc1ccccc1)[C@H](O)c1ccco1 ZINC000104295196 559159933 /nfs/dbraw/zinc/15/99/33/559159933.db2.gz HTIXPTBDACLMKL-FEQHDXENSA-N 0 0 405.370 3.386 40 30 HGEBRN C=CCN(Cc1ccc(C(=O)NCCCOC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224476684 559239232 /nfs/dbraw/zinc/23/92/32/559239232.db2.gz ACYALDFFIHPHQA-UHFFFAOYSA-N 0 0 416.543 3.138 40 30 HGEBRN C=CCSc1nnc(NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)s1 ZINC000225009906 559268016 /nfs/dbraw/zinc/26/80/16/559268016.db2.gz UDSKPQKWCWLHPT-UHFFFAOYSA-N 0 0 404.926 3.093 40 30 HGEBRN C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225086643 559269708 /nfs/dbraw/zinc/26/97/08/559269708.db2.gz VOYJRNSGUHFFHB-UHFFFAOYSA-N 0 0 407.404 3.201 40 30 HGEBRN C=CCNC(=O)N1CC[C@@](C)(O)[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 ZINC000514290377 560029339 /nfs/dbraw/zinc/02/93/39/560029339.db2.gz ZLGXJFSDVRHHMP-SXWKCWPCSA-N 0 0 411.477 3.018 40 30 biogenic,in-vitro HGEBRN CCOc1ccccc1-n1nnnc1SCC(=O)Nc1sc(C)c(C)c1C#N ZINC000004883136 560614782 /nfs/dbraw/zinc/61/47/82/560614782.db2.gz PWHGPJVSYYOGFA-UHFFFAOYSA-N 0 0 414.516 3.342 40 30 HGEBRN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1O ZINC000005408905 560627156 /nfs/dbraw/zinc/62/71/56/560627156.db2.gz SLWXVEDETFULDT-ZMZPIMSZSA-N 0 0 417.845 3.013 40 30 HGEBRN COC(=O)c1ccc(C)c(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1 ZINC000408853465 560647531 /nfs/dbraw/zinc/64/75/31/560647531.db2.gz UAEXPPZONXCEDE-QFEZKATASA-N 0 0 419.481 3.346 40 30 HGEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)ccc2OC)S1 ZINC000409078266 560674350 /nfs/dbraw/zinc/67/43/50/560674350.db2.gz IFFFNADQGAOELH-PTNGSMBKSA-N 0 0 405.472 3.052 40 30 HGEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)cc1Cl ZINC000409213047 560695952 /nfs/dbraw/zinc/69/59/52/560695952.db2.gz OCAKEJAEXLIAJG-GHXNOFRVSA-N 0 0 416.307 3.380 40 30 HGEBRN COc1cc2c(cc1C=Nn1c(C)nc3ccc(Br)cc3c1=O)OCO2 ZINC000409279011 560706000 /nfs/dbraw/zinc/70/60/00/560706000.db2.gz HLCQWKXXFVWQRO-UHFFFAOYSA-N 0 0 416.231 3.087 40 30 HGEBRN COCCn1c(C)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1C ZINC000409300518 560707915 /nfs/dbraw/zinc/70/79/15/560707915.db2.gz ZJOWBSAEQRAIEW-UHFFFAOYSA-N 0 0 417.307 3.414 40 30 HGEBRN CCOc1ccc(/C=C2/S/C(=N/C)N(C)C2=O)cc1I ZINC000101482729 560728648 /nfs/dbraw/zinc/72/86/48/560728648.db2.gz CPDJRJABMXMGHD-LUOFJIKJSA-N 0 0 402.257 3.222 40 30 HGEBRN N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=O)c2cccc(F)c2)CC1)OCO3 ZINC000020151411 568590379 /nfs/dbraw/zinc/59/03/79/568590379.db2.gz KXEQEWQLFPWRCK-UHFFFAOYSA-N 0 0 418.428 3.327 40 30 HGEBRN Cc1nc(C(C#N)(C#N)CC(=O)c2ccc(O)c(O)c2)c(C#N)c2c1CC[C@H](C)C2 ZINC000095117575 568596312 /nfs/dbraw/zinc/59/63/12/568596312.db2.gz PELHDYYMPVLPOE-ZDUSSCGKSA-N 0 0 400.438 3.356 40 30 HGEBRN CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000224985125 568607458 /nfs/dbraw/zinc/60/74/58/568607458.db2.gz UKIMJLCOYYEMNH-UHFFFAOYSA-N 0 0 404.513 3.233 40 30 HGEBRN Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)c1 ZINC000225920447 568686215 /nfs/dbraw/zinc/68/62/15/568686215.db2.gz KNBGSICVMXMFNA-LJQANCHMSA-N 0 0 411.527 3.409 40 30 HGEBRN CN(C)c1ncc(CN2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)cn1 ZINC000585294491 568747194 /nfs/dbraw/zinc/74/71/94/568747194.db2.gz GWFXUVNHWBNZLK-KRWDZBQOSA-N 0 0 406.519 3.346 40 30 HGEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225634401 568777701 /nfs/dbraw/zinc/77/77/01/568777701.db2.gz VHOKFUOHKAMLTC-XQBPLPMBSA-N 0 0 415.511 3.397 40 30 HGEBRN C[C@@H]1CCc2c(C#N)c(NC(=O)CCN3CCN(c4ccccn4)CC3)sc2C1 ZINC000028616967 568796113 /nfs/dbraw/zinc/79/61/13/568796113.db2.gz VCPMSXXTBWOSJQ-MRXNPFEDSA-N 0 0 409.559 3.290 40 30 HGEBRN COc1ccc(C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCCC1 ZINC000015644402 568957422 /nfs/dbraw/zinc/95/74/22/568957422.db2.gz BJZKAAOHBDCBBB-UHFFFAOYSA-N 0 0 413.499 3.384 40 30 HGEBRN C=CC[C@]1(CO)C[C@@H](OC(=O)CC)[C@@H]2[C@H](CC=C3CC4(CC[C@]32C)OCCO4)[C@H]1O ZINC000004831332 568964342 /nfs/dbraw/zinc/96/43/42/568964342.db2.gz AKACFWMKYJMPSU-AGRMQMGNSA-N 0 0 420.546 3.123 40 30 HGEBRN C=CCN(c1ccc(C(=O)Nc2cccc(C(=O)OCC)c2C)cc1)S(C)(=O)=O ZINC000013676708 569000391 /nfs/dbraw/zinc/00/03/91/569000391.db2.gz NAVAYCDKWGPEIM-UHFFFAOYSA-N 0 0 416.499 3.376 40 30 HGEBRN C=CCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1 ZINC000001441711 569006638 /nfs/dbraw/zinc/00/66/38/569006638.db2.gz MPUYQKWIWVVUFC-SFHVURJKSA-N 0 0 413.474 3.351 40 30 HGEBRN COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3cccc(C)c3)n2)o1 ZINC000223686042 569031088 /nfs/dbraw/zinc/03/10/88/569031088.db2.gz SQXBQOBHZXSYCM-UHFFFAOYSA-N 0 0 410.455 3.490 40 30 HGEBRN COc1ccc(-n2ncc(C#N)c2NC(=O)c2cc(C3CC3)nc3c2cnn3C)cc1 ZINC000036615970 569208828 /nfs/dbraw/zinc/20/88/28/569208828.db2.gz CHZJNXMAPOVDFI-UHFFFAOYSA-N 0 0 413.441 3.164 40 30 HGEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)NCc1ccccc1 ZINC000108069976 569353358 /nfs/dbraw/zinc/35/33/58/569353358.db2.gz JXBJULDTFMOAHY-UHFFFAOYSA-N 0 0 424.526 3.460 40 30 HGEBRN CN(C)c1ccc(CC=CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 ZINC000033738290 569362466 /nfs/dbraw/zinc/36/24/66/569362466.db2.gz DEGIAYQDVVACCH-KXFWOBJVSA-N 0 0 406.538 3.249 40 30 HGEBRN COc1ccc(NC(=O)COc2c(Br)cc(/C=N\O)cc2OC)cc1 ZINC000105956757 569362686 /nfs/dbraw/zinc/36/26/86/569362686.db2.gz FBRPFLHUOAWDIP-OCKHKDLRSA-N 0 0 409.236 3.292 40 30 HGEBRN CCOC(=O)c1cc(NC(=O)COC(=O)c2ccc(C#N)cc2F)ccc1Cl ZINC000409201363 569386966 /nfs/dbraw/zinc/38/69/66/569386966.db2.gz MBWSEVZNCZEIQJ-UHFFFAOYSA-N 0 0 404.781 3.323 40 30 HGEBRN C[C@](O)(C[S@](=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000065734823 569393262 /nfs/dbraw/zinc/39/32/62/569393262.db2.gz MHWPKBKCPXTKJS-YMGMXPECSA-N 0 0 414.380 3.213 40 30 in-vitro HGEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(OC)c1 ZINC000261366074 569413810 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558830028 /nfs/dbraw/zinc/83/00/28/558830028.db2.gz HTIXPTBDACLMKL-RJDQKLELSA-N 0 0 405.370 3.386 40 30 HGEBRN N#Cc1ccc(-c2ccc(CN3CCc4c(=O)[nH]c(N5CCCCC5)nc4C3)o2)cc1 ZINC000013566340 558843590 /nfs/dbraw/zinc/84/35/90/558843590.db2.gz GXOQELLSYBDQMX-UHFFFAOYSA-N 0 0 415.497 3.450 40 30 HGEBRN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000101303866 559144755 /nfs/dbraw/zinc/14/47/55/559144755.db2.gz MCEMUTMMEUGTIR-APPTVTTBSA-N 0 0 407.344 3.251 40 30 HGEBRN CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000101305039 559144891 /nfs/dbraw/zinc/14/48/91/559144891.db2.gz JWTGLJJBHMLMQM-XNYADMQMSA-N 0 0 402.497 3.100 40 30 HGEBRN CCOc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101308952 559145191 /nfs/dbraw/zinc/14/51/91/559145191.db2.gz DIEVDRJKWDQZIQ-JDGZLABWSA-N 0 0 416.524 3.001 40 30 HGEBRN Cc1cccc(C)c1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101309862 559145326 /nfs/dbraw/zinc/14/53/26/559145326.db2.gz 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HGEBRN N#Cc1ccccc1COc1ccc(/C=C2/NC(=S)NC2=O)cc1Br ZINC000408738176 569386343 /nfs/dbraw/zinc/38/63/43/569386343.db2.gz RJFSJHKWNDKTCM-OVCLIPMQSA-N 0 0 414.284 3.245 40 30 HGEBRN CCOC(=O)/C(=N\Nc1ccccc1Cl)N1CCN(c2ccccc2OC)CC1 ZINC000012512534 569401686 /nfs/dbraw/zinc/40/16/86/569401686.db2.gz JSAJHEAIPIKSJW-HIXSDJFHSA-N 0 0 416.909 3.459 40 30 HGEBRN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc1Cl ZINC000070462151 569410652 /nfs/dbraw/zinc/41/06/52/569410652.db2.gz WVACUPMFVNYKRL-UHFFFAOYSA-N 0 0 400.822 3.091 40 30 HGEBRN Clc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2ccc3c(c2)OCO3)c1 ZINC000408734732 571310459 /nfs/dbraw/zinc/31/04/59/571310459.db2.gz CRPOHGTXNOKNNC-DNTJNYDQSA-N 0 0 409.793 3.585 40 30 HGEBRN C=CCN(c1ccc(C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O ZINC000044843995 518806778 /nfs/dbraw/zinc/80/67/78/518806778.db2.gz VLUGMPGPQMLOOX-OAHLLOKOSA-N 0 0 418.515 3.147 40 30 HGEBRN C=CCN1CN2[C@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccc(OC)c(OC)c2)C1=O ZINC000036641822 518869614 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ZINC000005545349 557660487 /nfs/dbraw/zinc/66/04/87/557660487.db2.gz AUBLNSUKFIHIEG-XMMPIXPASA-N 0 0 414.417 3.428 40 30 HGEBRN CCOc1ccc(NC(=O)c2c(C)[nH]c(=O)nc2NN=Cc2ccc(OC)cc2)cc1 ZINC000005833283 557676702 /nfs/dbraw/zinc/67/67/02/557676702.db2.gz KLLQFGBAWQPCIL-YDZHTSKRSA-N 0 0 421.457 3.184 40 30 HGEBRN CCC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C ZINC000118918908 558545679 /nfs/dbraw/zinc/54/56/79/558545679.db2.gz VGZRXZORRFZAKE-GFVHOAGBSA-N 0 0 416.489 3.416 40 30 HGEBRN C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2cccc(OC)c2)S(C)(=O)=O)c1 ZINC000220623819 558622074 /nfs/dbraw/zinc/62/20/74/558622074.db2.gz VCHZABXGPMMYCE-HXUWFJFHSA-N 0 0 418.515 3.443 40 30 HGEBRN C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2cccc(OC)c2)S(C)(=O)=O)cc1 ZINC000220623653 558622744 /nfs/dbraw/zinc/62/27/44/558622744.db2.gz CTRUFQYCMJQVDK-HXUWFJFHSA-N 0 0 418.515 3.443 40 30 HGEBRN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000016741042 558803416 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FEWZRKZTZGBVPO-DFNRKXPPSA-N 0 0 408.589 3.459 40 30 HGEBRN Oc1ccccc1/C=N/CCCN1CC[NH+](CCC/N=C/c2ccccc2O)CC1 ZINC000104067835 559157588 /nfs/dbraw/zinc/15/75/88/559157588.db2.gz AJDOIPXSGKUXJL-FQHZWJPGSA-N 0 0 408.546 3.034 40 30 HGEBRN O=S(=O)(/N=C(Cl)\C(Cl)=N/S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000104139166 559158436 /nfs/dbraw/zinc/15/84/36/559158436.db2.gz QCJBUGPGTVTLRY-HBKJEHTGSA-N 0 0 405.284 3.039 40 30 HGEBRN CCOC(=O)CC1=NN(C(=O)c2ccccc2)/C(=N/C(=O)c2ccccc2)SC1 ZINC000104202750 559158889 /nfs/dbraw/zinc/15/88/89/559158889.db2.gz LJXHNXNUFCFFFX-DQRAZIAOSA-N 0 0 409.467 3.381 40 30 HGEBRN Cc1cc(Cl)ccc1NC(=O)[C@H]1C(=O)N(c2ccc(Cl)cc2C)C(=O)/C1=N/N ZINC000104278324 559159757 /nfs/dbraw/zinc/15/97/57/559159757.db2.gz QZMHTTAHZVBKRU-HXNWEGJNSA-N 0 0 419.268 3.053 40 30 HGEBRN O=c1[nH]c2ccc([N+](=O)[O-])cc2nc1C(=NNc1ccccc1)[C@@H](O)c1ccco1 ZINC000104296361 559160125 /nfs/dbraw/zinc/16/01/25/559160125.db2.gz OJVZCQBOPJQJNB-QUESDIRFSA-N 0 0 405.370 3.386 40 30 HGEBRN CCOC(=O)c1ccc(N2C(=O)C[C@H](SC(=NC#N)Nc3ccccc3)C2=O)cc1 ZINC000113480711 559180949 /nfs/dbraw/zinc/18/09/49/559180949.db2.gz JWVMKFPGDXCSFA-KRWDZBQOSA-N 0 0 422.466 3.178 40 30 HGEBRN CO[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1(O)C(=O)COC(C)=O ZINC000118924610 559206041 /nfs/dbraw/zinc/20/60/41/559206041.db2.gz ZMUYLMWCKGEYRU-TXTYPXRISA-N 0 0 418.530 3.007 40 30 HGEBRN CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000118933230 559206417 /nfs/dbraw/zinc/20/64/17/559206417.db2.gz YRFXGQHBPBMFHW-QSLBIDNCSA-N 0 0 418.505 3.494 40 30 HGEBRN C=CCOc1ccc(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1 ZINC000224333922 559226865 /nfs/dbraw/zinc/22/68/65/559226865.db2.gz ALZFJSJEAXMVPE-HNNXBMFYSA-N 0 0 404.488 3.053 40 30 HGEBRN C=CCN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224781379 559257244 /nfs/dbraw/zinc/25/72/44/559257244.db2.gz IPDGNRLNNYKKIC-UHFFFAOYSA-N 0 0 404.444 3.380 40 30 HGEBRN C=CCN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000224899589 559261390 /nfs/dbraw/zinc/26/13/90/559261390.db2.gz MKBTVRNTAVXEKU-UHFFFAOYSA-N 0 0 402.472 3.121 40 30 HGEBRN O=[N+]([O-])c1cc(C=NN2C(=S)N=NC2c2ccccn2)ccc1N1CCCCC1 ZINC000006347232 560556386 /nfs/dbraw/zinc/55/63/86/560556386.db2.gz UYSGONHYAQEDBV-FYJGNVAPSA-N 0 0 409.475 3.410 40 30 HGEBRN COc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)c1 ZINC000408763908 560629536 /nfs/dbraw/zinc/62/95/36/560629536.db2.gz PYBPVXSBYHCGEQ-ZQFKLAOWSA-N 0 0 409.441 3.445 40 30 HGEBRN Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S1 ZINC000408877809 560649686 /nfs/dbraw/zinc/64/96/86/560649686.db2.gz XBNQPTJVDLYLGB-SXGWCWSVSA-N 0 0 401.875 3.404 40 30 HGEBRN C=CCN1C(=O)/C(=C/c2cccn2-c2ccc(Br)cc2)C(=O)NC1=S ZINC000408901465 560651300 /nfs/dbraw/zinc/65/13/00/560651300.db2.gz FLWPUAURRJEXQC-RVDMUPIBSA-N 0 0 416.300 3.053 40 30 HGEBRN C=CCc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1ccccc1 ZINC000408917742 560653526 /nfs/dbraw/zinc/65/35/26/560653526.db2.gz AQXSUMRFVTUDDB-LDADJPATSA-N 0 0 422.506 3.259 40 30 HGEBRN Cc1cc([N+](=O)[O-])ccc1/N=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12 ZINC000408961246 560658178 /nfs/dbraw/zinc/65/81/78/560658178.db2.gz LRNUINCVDLOGSW-YDZHTSKRSA-N 0 0 406.442 3.467 40 30 HGEBRN Ic1ccc(COc2ccc(/C=N/n3cnnc3)cc2)cc1 ZINC000408999522 560663554 /nfs/dbraw/zinc/66/35/54/560663554.db2.gz WVEUQELOZLNAOP-AWQFTUOYSA-N 0 0 404.211 3.344 40 30 HGEBRN CCOC(=O)COc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC ZINC000409030131 560668204 /nfs/dbraw/zinc/66/82/04/560668204.db2.gz CMWJVMIIHDNCST-FINSYCMTSA-N 0 0 420.281 3.351 40 30 HGEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(O)c(OCC)c2)S1 ZINC000409086264 560674756 /nfs/dbraw/zinc/67/47/56/560674756.db2.gz QFAKURISXRSJGA-PTNGSMBKSA-N 0 0 405.472 3.139 40 30 HGEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCC)C2=O)cc1Cl ZINC000409199463 560692225 /nfs/dbraw/zinc/69/22/25/560692225.db2.gz CXJANFMGRIIUDQ-WJDWOHSUSA-N 0 0 406.891 3.305 40 30 HGEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(OC)c1O ZINC000409202785 560693475 /nfs/dbraw/zinc/69/34/75/560693475.db2.gz UVRQOZWVIJOCGR-SXGWCWSVSA-N 0 0 405.472 3.365 40 30 HGEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCC(C)C)C2=O)cc1OC ZINC000409203435 560693721 /nfs/dbraw/zinc/69/37/21/560693721.db2.gz WIKLITFBMJVRGZ-YVLHZVERSA-N 0 0 404.488 3.069 40 30 HGEBRN CC(=O)Oc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1 ZINC000409284715 560706706 /nfs/dbraw/zinc/70/67/06/560706706.db2.gz VKLDPKJKBWTDJP-UHFFFAOYSA-N 0 0 400.232 3.275 40 30 HGEBRN CC(=O)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1 ZINC000409294819 560706985 /nfs/dbraw/zinc/70/69/85/560706985.db2.gz CAXBWANRMZDVMN-UHFFFAOYSA-N 0 0 400.232 3.275 40 30 HGEBRN COC(=O)c1ccc(-n2c(C)cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)c2C)cc1 ZINC000409354519 560714419 /nfs/dbraw/zinc/71/44/19/560714419.db2.gz GXWKQRRZJVTMDZ-UHFFFAOYSA-N 0 0 416.437 3.178 40 30 HGEBRN COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=Cc2ccc(OCC(N)=O)cc2)C1=O ZINC000100275045 560724119 /nfs/dbraw/zinc/72/41/19/560724119.db2.gz CZGVFEHJUJFKSI-NDENLUEZSA-N 0 0 420.465 3.045 40 30 HGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(F)c1 ZINC000004454130 560896608 /nfs/dbraw/zinc/89/66/08/560896608.db2.gz JHGUVNYGDVKRSI-QHLBDZCJSA-N 0 0 415.461 3.390 40 30 HGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(F)cc1 ZINC000004789446 568420668 /nfs/dbraw/zinc/42/06/68/568420668.db2.gz RVGWJOXGNATDKJ-WILYLXEWSA-N 0 0 415.461 3.390 40 30 HGEBRN C=CCNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000022276200 568478003 /nfs/dbraw/zinc/47/80/03/568478003.db2.gz DENCUJHLJSJSKN-UHFFFAOYSA-N 0 0 423.332 3.255 40 30 HGEBRN Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)c(C)c1 ZINC000226037729 568691803 /nfs/dbraw/zinc/69/18/03/568691803.db2.gz DELTVDIPCKZAJV-UHFFFAOYSA-N 0 0 411.527 3.426 40 30 HGEBRN COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1OC ZINC000226095434 568694121 /nfs/dbraw/zinc/69/41/21/568694121.db2.gz GHLHJXDLYUQSSY-UHFFFAOYSA-N 0 0 407.470 3.261 40 30 HGEBRN COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1 ZINC000000852725 568712673 /nfs/dbraw/zinc/71/26/73/568712673.db2.gz BOSMWBOGNOQZOO-VUUXHMSQSA-N 0 0 409.441 3.445 40 30 HGEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000242495781 568752148 /nfs/dbraw/zinc/75/21/48/568752148.db2.gz GQGDSDUAAHEZHO-YQVWRLOYSA-N 0 0 407.850 3.492 40 30 HGEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225634460 568777634 /nfs/dbraw/zinc/77/76/34/568777634.db2.gz VHOKFUOHKAMLTC-CNNODRBYSA-N 0 0 415.511 3.397 40 30 HGEBRN CC(=O)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)c(C#N)c1 ZINC000225771364 568781562 /nfs/dbraw/zinc/78/15/62/568781562.db2.gz QKTIKYMKDKHARM-UHFFFAOYSA-N 0 0 409.398 3.079 40 30 HGEBRN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccncc1 ZINC000006907612 568968911 /nfs/dbraw/zinc/96/89/11/568968911.db2.gz UEDTXARSRTYSKT-UHFFFAOYSA-N 0 0 410.459 3.474 40 30 HGEBRN COc1ccccc1CC(=O)NC1(C#Cc2ccc(NC(C)=O)nc2)CCCCC1 ZINC000012219587 568994146 /nfs/dbraw/zinc/99/41/46/568994146.db2.gz MXWSFTRBDYDANT-UHFFFAOYSA-N 0 0 405.498 3.462 40 30 HGEBRN C=CCNC(=O)c1ccccc1NC(=O)c1cccc(I)c1 ZINC000015609197 569005068 /nfs/dbraw/zinc/00/50/68/569005068.db2.gz YZJMNVVDKMCIIL-UHFFFAOYSA-N 0 0 406.223 3.459 40 30 HGEBRN C=CCN1CCN(C(=O)COC)C[C@@H](Cc2ccccc2-c2cccc(F)c2)C1=O ZINC000019592856 569018160 /nfs/dbraw/zinc/01/81/60/569018160.db2.gz ZGEATZXBJYLVDQ-HXUWFJFHSA-N 0 0 410.489 3.155 40 30 HGEBRN CCOc1ccc2nc(NCCNS(=O)(=O)c3ccc(F)cc3)c(C#N)cc2c1 ZINC000035290944 569025352 /nfs/dbraw/zinc/02/53/52/569025352.db2.gz DUSHJOKFRBWXJA-UHFFFAOYSA-N 0 0 414.462 3.035 40 30 HGEBRN CC(C)=NN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2CCCCC2)cc1 ZINC000575424224 569026480 /nfs/dbraw/zinc/02/64/80/569026480.db2.gz TUDWOVOZOIFRFO-SFHVURJKSA-N 0 0 412.577 3.308 40 30 HGEBRN CCN(C)S(=O)(=O)c1csc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1 ZINC000006680328 569086906 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HGEBRN COCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCc2ccc(C#N)cc2)C[C@H]1C(C)C ZINC000030882063 291236298 /nfs/dbraw/zinc/23/62/98/291236298.db2.gz VCLKRYKHYPATGO-FKBYEOEOSA-N 0 0 411.546 3.182 40 30 biogenic,in-vitro HGEBRN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000101313817 518551020 /nfs/dbraw/zinc/55/10/20/518551020.db2.gz UWEITVPQZIGGIL-UURQHJBYSA-N 0 0 404.916 3.127 40 30 HGEBRN CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 ZINC000032639117 518551828 /nfs/dbraw/zinc/55/18/28/518551828.db2.gz AODZHPWFZQBJNL-FXSDRVPOSA-N 0 0 404.916 3.127 40 30 HGEBRN C=CCc1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)c(OC)c1 ZINC000000879549 519140566 /nfs/dbraw/zinc/14/05/66/519140566.db2.gz HWGIRMXXFILYII-GFCCVEGCSA-N 0 0 400.500 3.479 40 30 HGEBRN CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)CC[C@@]21C ZINC000118935751 519755155 /nfs/dbraw/zinc/75/51/55/519755155.db2.gz LKOGXABWPMYTKE-FCZDUJBQSA-N 0 0 406.494 3.474 40 30 HGEBRN 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C=CCN(Cc1ccc(C(=O)NCCCOCC)cc1)S(=O)(=O)c1ccccc1 ZINC000224472145 559239230 /nfs/dbraw/zinc/23/92/30/559239230.db2.gz NYEIUTGJGQBBKQ-UHFFFAOYSA-N 0 0 416.543 3.220 40 30 HGEBRN C=CCOc1ccc(CN(C)C(=O)c2ccc(N3CCCCS3(=O)=O)cc2)cc1 ZINC000224512029 559241897 /nfs/dbraw/zinc/24/18/97/559241897.db2.gz UUNPGSXJUJYHJX-UHFFFAOYSA-N 0 0 414.527 3.454 40 30 HGEBRN COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 ZINC000000902792 560544507 /nfs/dbraw/zinc/54/45/07/560544507.db2.gz PXQAOWZCQDDJMW-OAQYLSRUSA-N 0 0 411.454 3.240 40 30 HGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccsc1 ZINC000004944987 560617030 /nfs/dbraw/zinc/61/70/30/560617030.db2.gz MJFSELGUGKYZMK-RGYTYGDFSA-N 0 0 403.500 3.314 40 30 HGEBRN COc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c1 ZINC000408763906 560629549 /nfs/dbraw/zinc/62/95/49/560629549.db2.gz PYBPVXSBYHCGEQ-QQNJPBSNSA-N 0 0 409.441 3.445 40 30 HGEBRN C#CCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000408813601 560644998 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ZINC000409341037 560711292 /nfs/dbraw/zinc/71/12/92/560711292.db2.gz DFICUTVAWSJLPB-UHFFFAOYSA-N 0 0 413.437 3.294 40 30 HGEBRN Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000409362943 560715045 /nfs/dbraw/zinc/71/50/45/560715045.db2.gz UGQGCACUVFLUHB-UHFFFAOYSA-N 0 0 402.410 3.121 40 30 HGEBRN O=C(COc1ccc(/C=N/c2ccccc2)cc1Br)N1CCOCC1 ZINC000409376892 560717899 /nfs/dbraw/zinc/71/78/99/560717899.db2.gz DVLWKKMYIAIUMW-FYJGNVAPSA-N 0 0 403.276 3.437 40 30 HGEBRN NC(=O)Cn1cc(/C=N\c2ccc(I)cc2)c2ccccc21 ZINC000409386190 560719806 /nfs/dbraw/zinc/71/98/06/560719806.db2.gz RFYGQYNOUCCDHA-UKWGHVSLSA-N 0 0 403.223 3.482 40 30 HGEBRN COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)c(OC)c1 ZINC000100332802 560724424 /nfs/dbraw/zinc/72/44/24/560724424.db2.gz CRXIABHGPCQTSD-YDZHTSKRSA-N 0 0 412.446 3.064 40 30 HGEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(OC)c1OC ZINC000008109949 560753630 /nfs/dbraw/zinc/75/36/30/560753630.db2.gz SSTBYZQPDRUGPR-ATVHPVEESA-N 0 0 416.499 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CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000225633846 568777698 /nfs/dbraw/zinc/77/76/98/568777698.db2.gz XXPZGEDOCRPOSH-LQWHRVPQSA-N 0 0 401.484 3.089 40 30 HGEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Br)cc3)[C@@]2(C#N)C=O)cc1 ZINC000225644019 568778169 /nfs/dbraw/zinc/77/81/69/568778169.db2.gz CDPNNEAPGCJZSD-OKZBNKHCSA-N 0 0 404.285 3.406 40 30 HGEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000218053099 568924921 /nfs/dbraw/zinc/92/49/21/568924921.db2.gz VHOKFUOHKAMLTC-JQVVWYNYSA-N 0 0 415.511 3.397 40 30 HGEBRN CC(=O)Nc1ccc(C#CC2(NC(=O)c3ccc4c(c3)OCO4)CCCCC2)cn1 ZINC000012144118 568993513 /nfs/dbraw/zinc/99/35/13/568993513.db2.gz FIXMIPYTAWIQNO-UHFFFAOYSA-N 0 0 405.454 3.253 40 30 HGEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)CC)CCO1 ZINC000019498989 569017901 /nfs/dbraw/zinc/01/79/01/569017901.db2.gz CKRWZTPZYRFEAS-DEOSSOPVSA-N 0 0 410.489 3.345 40 30 HGEBRN N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)NCc1ccccc1)OCO3 ZINC000035310797 569030745 /nfs/dbraw/zinc/03/07/45/569030745.db2.gz VHSMWHSLDWZNJP-UHFFFAOYSA-N 0 0 419.510 3.301 40 30 HGEBRN COc1ccc2cc(C(C)N=Nc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])ccc2c1 ZINC000012561282 569042995 /nfs/dbraw/zinc/04/29/95/569042995.db2.gz XRVMHUXLLGXQRD-CIAFOILYSA-N 0 0 414.443 3.240 40 30 HGEBRN N#Cc1nc(COc2ccc(F)cc2)oc1N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000138150664 569066583 /nfs/dbraw/zinc/06/65/83/569066583.db2.gz ULBILNDWBPZSNN-LSDHHAIUSA-N 0 0 406.417 3.050 40 30 HGEBRN Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(Br)o2)cc1 ZINC000001104663 569361750 /nfs/dbraw/zinc/36/17/50/569361750.db2.gz FZKASOAYWZCYJZ-VIZOYTHASA-N 0 0 422.098 3.425 40 30 HGEBRN CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(C)cc2)c(Cl)c1 ZINC000006154277 569361900 /nfs/dbraw/zinc/36/19/00/569361900.db2.gz RCSGMILEUCZUTC-SSDVNMTOSA-N 0 0 404.923 3.484 40 30 HGEBRN COc1ccc2c(c1)O[C@@H](C)C/C2=N/OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000010041547 569362229 /nfs/dbraw/zinc/36/22/29/569362229.db2.gz MFWABALPSAMNGV-VVDDJIQESA-N 0 0 401.415 3.453 40 30 HGEBRN C=CCN1C(=O)N/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O ZINC000039556597 569362626 /nfs/dbraw/zinc/36/26/26/569362626.db2.gz JLZXSXKLJBLVPJ-XDHOZWIPSA-N 0 0 418.428 3.498 40 30 HGEBRN COc1ccccc1NC(=O)COc1c(Br)cc(/C=N\O)cc1OC ZINC000105883833 569362688 /nfs/dbraw/zinc/36/26/88/569362688.db2.gz JSKGDPGENWZGRA-OCKHKDLRSA-N 0 0 409.236 3.292 40 30 HGEBRN Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)nc2c1CCCC2 ZINC000408582993 569385973 /nfs/dbraw/zinc/38/59/73/569385973.db2.gz QMRBTTAIQGPYKL-UHFFFAOYSA-N 0 0 413.572 3.316 40 30 HGEBRN CN1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccccc4)n3)sc2C1 ZINC000408581137 569385977 /nfs/dbraw/zinc/38/59/77/569385977.db2.gz GLWWMDBPQYAWFM-UHFFFAOYSA-N 0 0 410.528 3.124 40 30 HGEBRN N#Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000409369481 569387111 /nfs/dbraw/zinc/38/71/11/569387111.db2.gz OSOSCDANLAGIKI-ZKKFKWFVSA-N 0 0 421.412 3.343 40 30 HGEBRN CC(C)n1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)/C=C/c1ccccc1 ZINC000006879329 569387576 /nfs/dbraw/zinc/38/75/76/569387576.db2.gz BNWJBMRYPADHOL-BQNHZVIVSA-N 0 0 409.449 3.242 40 30 HGEBRN CCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(F)c1 ZINC000252516151 569387958 /nfs/dbraw/zinc/38/79/58/569387958.db2.gz QICDEYQSJTUPCK-ZHALLVOQSA-N 0 0 407.850 3.492 40 30 HGEBRN CCOc1ccccc1/N=C1\SCCN1C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000009963317 569394718 /nfs/dbraw/zinc/39/47/18/569394718.db2.gz HXXQFJQNKGGHKK-LVWGJNHUSA-N 0 0 424.526 3.458 40 30 HGEBRN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000070462105 569410662 /nfs/dbraw/zinc/41/06/62/569410662.db2.gz KZFQMRDNIYVUBT-UHFFFAOYSA-N 0 0 415.247 3.191 40 30 HGEBRN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@]13O[C@@H]3[C@H](O)[C@@H]2c1ccc(=O)oc1 ZINC000004104879 290722207 /nfs/dbraw/zinc/72/22/07/290722207.db2.gz IXZHDDUFQVXHIL-UOAIQHMYSA-N 0 0 400.515 3.229 40 30 biogenic,in-vitro HGEBRN C=CCNC(=O)C[C@@H]1CCN(C(=O)Nc2cccc(C(=O)OCC)c2)C[C@@H]1CC ZINC000005414891 291231736 /nfs/dbraw/zinc/23/17/36/291231736.db2.gz WGNMFZMLNSPBGT-IRXDYDNUSA-N 0 0 401.507 3.436 40 30 biogenic,in-vitro HGEBRN Cc1ccc(C(C)N=Nc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1[N+](=O)[O-] ZINC000021322762 518465075 /nfs/dbraw/zinc/46/50/75/518465075.db2.gz YBCHXOZLOZCATP-RCCKNPSSSA-N 0 0 417.491 3.309 40 30 HGEBRN C=CCN1CCN(C(=O)CCOC)C[C@@H](Cc2ccccc2-c2cccs2)C1=O ZINC000072391031 518862125 /nfs/dbraw/zinc/86/21/25/518862125.db2.gz XPCQSQQXXABPRI-LJQANCHMSA-N 0 0 412.555 3.467 40 30 HGEBRN C=CCNC(=O)c1ccc(OCC)c(CN(c2ccc(F)cc2)S(C)(=O)=O)c1 ZINC000224798463 518935786 /nfs/dbraw/zinc/93/57/86/518935786.db2.gz ZSNLGFVXLANCRW-UHFFFAOYSA-N 0 0 406.479 3.106 40 30 HGEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(OCCC)cc2)S(C)(=O)=O)c1 ZINC000022399340 519055222 /nfs/dbraw/zinc/05/52/22/519055222.db2.gz FAQPKTSEVFFFJY-UHFFFAOYSA-N 0 0 418.515 3.445 40 30 HGEBRN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000032506394 519571593 /nfs/dbraw/zinc/57/15/93/519571593.db2.gz XDLUJSXMUMNTQX-NWCBFNCISA-N 0 0 420.478 3.353 40 30 HGEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1C ZINC000032634238 519904982 /nfs/dbraw/zinc/90/49/82/519904982.db2.gz DJROYGISQSTVEW-IUTYPILCSA-N 0 0 400.953 3.440 40 30 HGEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC ZINC000032634485 519905403 /nfs/dbraw/zinc/90/54/03/519905403.db2.gz RNVSOQHDZRPKRE-KDTXOIQASA-N 0 0 416.952 3.140 40 30 HGEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000036638730 521898505 /nfs/dbraw/zinc/89/85/05/521898505.db2.gz OITDWUQOCQABCJ-GXXQIEGQSA-N 0 0 404.916 3.127 40 30 HGEBRN COC(=O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)C#Cc2ccccc2F)[C@H](O)C[C@@H]1O ZINC000044606670 522986774 /nfs/dbraw/zinc/98/67/74/522986774.db2.gz JAQWSGFNEJJFEJ-NDHNYZRRSA-N 0 0 420.521 3.190 40 30 in-vitro HGEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1 ZINC000032503063 523820708 /nfs/dbraw/zinc/82/07/08/523820708.db2.gz VQXQVCHGBMOPKE-KBZLESHBSA-N 0 0 423.604 3.180 40 30 HGEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C)cc1 ZINC000032506690 524242807 /nfs/dbraw/zinc/24/28/07/524242807.db2.gz YDQMCSPEDPSNQI-QZDOXPCSSA-N 0 0 414.552 3.148 40 30 HGEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C)cc1 ZINC000032506696 524244137 /nfs/dbraw/zinc/24/41/37/524244137.db2.gz YDQMCSPEDPSNQI-NJOYMBDGSA-N 0 0 414.552 3.148 40 30 HGEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2)c1 ZINC000032506881 524335729 /nfs/dbraw/zinc/33/57/29/524335729.db2.gz DFXHQJYHIQNPIN-NJOYMBDGSA-N 0 0 414.552 3.148 40 30 HGEBRN COc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318740 524382321 /nfs/dbraw/zinc/38/23/21/524382321.db2.gz LSVJOVRKUPKVMV-XJUSPUEMSA-N 0 0 422.572 3.267 40 30 HGEBRN O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c(=O)[nH]c(N3CCCCC3)nc1N2 ZINC000020673951 526969490 /nfs/dbraw/zinc/96/94/90/526969490.db2.gz OSCHWBMOYSFWLQ-KRWDZBQOSA-N 0 0 421.457 3.233 40 30 HGEBRN Cn1c2ccccc2c2nnc(N=NCc3ccc(I)o3)nc21 ZINC000015016345 527111253 /nfs/dbraw/zinc/11/12/53/527111253.db2.gz KXMHABMDINOPMC-CAOOACKPSA-N 0 0 418.198 3.160 40 30 HGEBRN O=S(=O)(N=C1C=CC(=NS(=O)(=O)c2ccc(Cl)cc2)C=C1)c1ccccc1 ZINC000026770040 527205150 /nfs/dbraw/zinc/20/51/50/527205150.db2.gz ZRUQWDPQIXKBNW-UHFFFAOYSA-N 0 0 420.899 3.426 40 30 HGEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl)c1ccccc1 ZINC000032634095 527660963 /nfs/dbraw/zinc/66/09/63/527660963.db2.gz MZRWBAODZMGGPT-SJTPKYKMSA-N 0 0 406.916 3.255 40 30 HGEBRN CCOC(=O)Cn1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21 ZINC000408566274 557464196 /nfs/dbraw/zinc/46/41/96/557464196.db2.gz FMXLOECUAFNHCY-KEBDBYFISA-N 0 0 411.374 3.467 40 30 HGEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 ZINC000408630586 557568693 /nfs/dbraw/zinc/56/86/93/557568693.db2.gz VHPLEPCSDZIAJH-UHFFFAOYSA-N 0 0 424.906 3.318 40 30 HGEBRN CN1CCc2c(C#N)c(/N=C/c3ccc(SCCO)c([N+](=O)[O-])c3)sc2C1 ZINC000006379385 557700531 /nfs/dbraw/zinc/70/05/31/557700531.db2.gz TXXCLDTYPOYSRG-KEBDBYFISA-N 0 0 402.501 3.351 40 30 HGEBRN COC(=O)c1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc1 ZINC000408720861 557768785 /nfs/dbraw/zinc/76/87/85/557768785.db2.gz GCZGIAOMPXCPPR-WSDLNYQXSA-N 0 0 409.425 3.053 40 30 HGEBRN Cc1cc(C)c(C2=NO[C@H]3[C@@H]2C(=O)C=C2N(Cc4ccccc4)CCO[C@@]23O)c(C)c1 ZINC000008656003 557799076 /nfs/dbraw/zinc/79/90/76/557799076.db2.gz TWBNIFWIJOWEBK-VJTSUQJLSA-N 0 0 418.493 3.019 40 30 HGEBRN COc1ccc([C@@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000019819321 558289762 /nfs/dbraw/zinc/28/97/62/558289762.db2.gz GTQSGRYRSMDSDA-SFHVURJKSA-N 0 0 406.486 3.333 40 30 HGEBRN CN(CCC#N)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 ZINC000012848100 558684745 /nfs/dbraw/zinc/68/47/45/558684745.db2.gz VUXROZUHGZLJGW-LRDDRELGSA-N 0 0 421.379 3.258 40 30 HGEBRN N#CCc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000015029089 558703596 /nfs/dbraw/zinc/70/35/96/558703596.db2.gz YDCWJQOEBSWYGH-SFHVURJKSA-N 0 0 403.891 3.198 40 30 HGEBRN CCc1nnc(NC(=O)CN2CCC3(CC2)CC(=O)c2ccc(OC)cc2O3)s1 ZINC000019523675 558904896 /nfs/dbraw/zinc/90/48/96/558904896.db2.gz KXVVWVCUDKRGJZ-UHFFFAOYSA-N 0 0 416.503 3.197 40 30 HGEBRN CC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C ZINC000096328368 559110047 /nfs/dbraw/zinc/11/00/47/559110047.db2.gz BSHYASCHOGHGHW-GSTPBQSSSA-N 0 0 418.505 3.446 40 30 HGEBRN O=C(C(F)(F)Br)C(F)(F)C(F)(F)C(=O)C(F)(F)Br ZINC000100502401 559135773 /nfs/dbraw/zinc/13/57/73/559135773.db2.gz RVVRYURUWVQTNK-UHFFFAOYSA-N 0 0 415.856 3.371 40 30 HGEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl)C1CC1 ZINC000101303716 559144785 /nfs/dbraw/zinc/14/47/85/559144785.db2.gz GXMFRAZHCGXZPL-APPTVTTBSA-N 0 0 405.328 3.005 40 30 HGEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101303252 559144787 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HGEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CCC)CCC)C2=O)cc1 ZINC000409203455 560693798 /nfs/dbraw/zinc/69/37/98/560693798.db2.gz WLWCSPDBXCNJHN-JXAWBTAJSA-N 0 0 400.500 3.384 40 30 HGEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CC)CC)C2=O)cc1OCC ZINC000409209946 560694522 /nfs/dbraw/zinc/69/45/22/560694522.db2.gz HFDOOGXUAJYCEA-AQTBWJFISA-N 0 0 416.499 3.002 40 30 HGEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O ZINC000409279980 560706112 /nfs/dbraw/zinc/70/61/12/560706112.db2.gz IYDLMYNCOKFKOZ-UHFFFAOYSA-N 0 0 401.264 3.121 40 30 HGEBRN COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(OC)c1 ZINC000409301560 560707881 /nfs/dbraw/zinc/70/78/81/560707881.db2.gz ARHJYARULIISKY-UHFFFAOYSA-N 0 0 402.248 3.367 40 30 HGEBRN COC(=O)c1ccc(-c2ccc(C=Nn3c(=O)[nH]c4ccccc4c3=O)o2)c(C)c1 ZINC000409346331 560712918 /nfs/dbraw/zinc/71/29/18/560712918.db2.gz KIELDBYVNILFEC-UHFFFAOYSA-N 0 0 403.394 3.339 40 30 HGEBRN CC(C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000409353444 560714216 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3.320 40 30 HGEBRN CCc1nnc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)s1 ZINC000035288614 569016960 /nfs/dbraw/zinc/01/69/60/569016960.db2.gz BGLNXXQCYVFARG-UHFFFAOYSA-N 0 0 415.500 3.268 40 30 HGEBRN C=CCc1cc(C(=O)N2CC[C@@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)ccc1OC ZINC000019559139 569018242 /nfs/dbraw/zinc/01/82/42/569018242.db2.gz SPMSWNDYYXHFSY-GOSISDBHSA-N 0 0 416.481 3.199 40 30 HGEBRN C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2CCCCC2)cc1 ZINC000575421401 569025853 /nfs/dbraw/zinc/02/58/53/569025853.db2.gz HWUGRRHGHDFHON-HXUWFJFHSA-N 0 0 411.589 3.488 40 30 HGEBRN CC(C)(C)n1nnnc1[C@@H](c1ccc(C#N)cc1)N1CCN(c2ccccc2F)CC1 ZINC000026439023 569031830 /nfs/dbraw/zinc/03/18/30/569031830.db2.gz HBCPFSNBFVWYDC-OAQYLSRUSA-N 0 0 419.508 3.350 40 30 HGEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(C#N)C=O)cc1 ZINC000225644050 569033016 /nfs/dbraw/zinc/03/30/16/569033016.db2.gz CDPNNEAPGCJZSD-FGTMMUONSA-N 0 0 404.285 3.406 40 30 HGEBRN Cc1c(Cl)cccc1N=C1SCCN1C(=O)CN1C(=O)NC2(CCCC2)C1=O 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LZBACPLVBYHMMV-UHFFFAOYSA-N 0 0 417.472 3.214 40 30 HGEBRN COCc1cc(C)n(CC(=O)Nc2ccc(Br)c(C)c2C)c(=O)c1C#N ZINC000409371277 569387228 /nfs/dbraw/zinc/38/72/28/569387228.db2.gz HIRVCQJBOGEVJY-UHFFFAOYSA-N 0 0 418.291 3.193 40 30 HGEBRN Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccccc4)CC3)nc2c1 ZINC000019234253 569414538 /nfs/dbraw/zinc/41/45/38/569414538.db2.gz HANFBAPEIJHZSD-UHFFFAOYSA-N 0 0 406.511 3.316 40 30 HGEBRN CCCCc1nc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c[nH]1 ZINC000585294801 571306894 /nfs/dbraw/zinc/30/68/94/571306894.db2.gz VCTWVNWRRZEPHQ-FQEVSTJZSA-N 0 0 402.506 3.890 40 30 HGEBRN COCCOc1cc(-c2noc([C@@H]3CCCN3Cc3ccc(C#N)cc3)n2)ccn1 ZINC000035424765 291237084 /nfs/dbraw/zinc/23/70/84/291237084.db2.gz JFHLZGBZYMQDOG-IBGZPJMESA-N 0 0 405.458 3.366 40 30 biogenic,in-vitro HGEBRN C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1Br ZINC000007942602 518463356 /nfs/dbraw/zinc/46/33/56/518463356.db2.gz URGJKUVAHIAMMT-GZTJUZNOSA-N 0 0 412.265 3.368 40 30 HGEBRN C=CCN(c1ccc(C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O ZINC000044843990 518807244 /nfs/dbraw/zinc/80/72/44/518807244.db2.gz VLUGMPGPQMLOOX-HNNXBMFYSA-N 0 0 418.515 3.147 40 30 HGEBRN C=CCN(c1ccc(C(=O)NCCOc2ccc(C)cc2C)cc1)S(C)(=O)=O ZINC000223924455 518807547 /nfs/dbraw/zinc/80/75/47/518807547.db2.gz GFGAPMYSLNZQKX-UHFFFAOYSA-N 0 0 402.516 3.064 40 30 HGEBRN C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(OCC)cc2)cc1 ZINC000224608120 519036263 /nfs/dbraw/zinc/03/62/63/519036263.db2.gz VOESJIXSACAILC-UHFFFAOYSA-N 0 0 419.499 3.409 40 30 HGEBRN C=CCOc1ccc(NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1 ZINC000224997998 519037603 /nfs/dbraw/zinc/03/76/03/519037603.db2.gz QTTKMKHRMIOLMV-UHFFFAOYSA-N 0 0 418.515 3.082 40 30 HGEBRN C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1 ZINC000220650080 519038190 /nfs/dbraw/zinc/03/81/90/519038190.db2.gz FXLOPRZOAIEBFY-HXUWFJFHSA-N 0 0 418.515 3.443 40 30 HGEBRN C=CCOc1cccc(NC(=O)CN(c2cccc(OCC)c2)S(C)(=O)=O)c1 ZINC000022399319 519054551 /nfs/dbraw/zinc/05/45/51/519054551.db2.gz BMHSRKFWGGADRY-UHFFFAOYSA-N 0 0 404.488 3.055 40 30 HGEBRN C=CCn1c(Cn2nnc3ccccc32)nn(CC(=O)Nc2ccc(C)cc2)c1=S ZINC000008550211 519193354 /nfs/dbraw/zinc/19/33/54/519193354.db2.gz WNMUMTQCHFZRJK-UHFFFAOYSA-N 0 0 419.514 3.340 40 30 HGEBRN CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000101314515 519448319 /nfs/dbraw/zinc/44/83/19/519448319.db2.gz BFGVLEXRZHPPRL-WBWGMUNBSA-N 0 0 407.344 3.251 40 30 HGEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000032505599 521481336 /nfs/dbraw/zinc/48/13/36/521481336.db2.gz DPVASUMRVSIWEM-MBNPTUNVSA-N 0 0 402.488 3.002 40 30 HGEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1C ZINC000036638566 521899510 /nfs/dbraw/zinc/89/95/10/521899510.db2.gz JUQRIOPQBWRCAA-YZBRRQLBSA-N 0 0 400.953 3.296 40 30 HGEBRN Cc1ccc(C)c(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101312822 524119124 /nfs/dbraw/zinc/11/91/24/524119124.db2.gz PQUQWGCFPCJGSR-ZYGCFWSJSA-N 0 0 400.525 3.219 40 30 HGEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2)c1 ZINC000032506876 524335940 /nfs/dbraw/zinc/33/59/40/524335940.db2.gz DFXHQJYHIQNPIN-QZDOXPCSSA-N 0 0 414.552 3.148 40 30 HGEBRN C=CCn1c(Cc2cccc3ccccc32)nnc1SCC(=O)N1CCOCC1 ZINC000408561259 557459685 /nfs/dbraw/zinc/45/96/85/557459685.db2.gz ZVERDQNVPYGGIX-UHFFFAOYSA-N 0 0 408.527 3.159 40 30 HGEBRN C=CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1Cl ZINC000408566157 557463994 /nfs/dbraw/zinc/46/39/94/557463994.db2.gz NGBWEHTYFCFAIB-ZKYUUJBMSA-N 0 0 413.861 3.427 40 30 HGEBRN COc1cc(/C=N\NC(=S)NCc2ccccc2)ccc1OCC(=O)OC(C)C ZINC000408604238 557525309 /nfs/dbraw/zinc/52/53/09/557525309.db2.gz UNTVFFHOPVBANU-QRVIBDJDSA-N 0 0 415.515 3.024 40 30 HGEBRN CN(C)c1ccc(/C=C/C(=N/c2nnc(S(N)(=O)=O)s2)c2ccccc2)cc1 ZINC000005333907 557645366 /nfs/dbraw/zinc/64/53/66/557645366.db2.gz USYJZSVXEJRDKW-ODRIBQRBSA-N 0 0 413.528 3.086 40 30 HGEBRN COc1cc(/C=C2/CCS(=O)(=O)c3ccc(C)cc3C2=O)cc(OC)c1OC 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/nfs/dbraw/zinc/14/49/08/559144908.db2.gz JWTGLJJBHMLMQM-LFGCOOLASA-N 0 0 402.497 3.100 40 30 HGEBRN Cc1ccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101305801 559144960 /nfs/dbraw/zinc/14/49/60/559144960.db2.gz XZONMEICYFCFCS-QZDOXPCSSA-N 0 0 414.552 3.148 40 30 HGEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl)C1CC1 ZINC000101308742 559145155 /nfs/dbraw/zinc/14/51/55/559145155.db2.gz LPPFMCMQFRAXMS-BHQQRDBZSA-N 0 0 405.328 3.005 40 30 HGEBRN Cc1cccc(C)c1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101309865 559145324 /nfs/dbraw/zinc/14/53/24/559145324.db2.gz RFIWFKDTEKYSMT-XTPAXOCXSA-N 0 0 400.525 3.219 40 30 HGEBRN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000101314521 559145836 /nfs/dbraw/zinc/14/58/36/559145836.db2.gz BFGVLEXRZHPPRL-INGRWJPNSA-N 0 0 407.344 3.251 40 30 HGEBRN C=C1C(=O)O[C@@H]2/C=C(\C)C(=O)C[C@H]3OC(C)(C)O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 ZINC000104215125 559159151 /nfs/dbraw/zinc/15/91/51/559159151.db2.gz FLFMCOUWCKZBIU-AGJZBYSPSA-N 0 0 418.486 3.182 40 30 HGEBRN C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000225487850 559272006 /nfs/dbraw/zinc/27/20/06/559272006.db2.gz ZWQSAANZDFONQH-UHFFFAOYSA-N 0 0 418.490 3.430 40 30 HGEBRN C=CCSc1nnc(NC(=O)c2ccc(N(CC)S(=O)(=O)CC)cc2)s1 ZINC000225585517 559272109 /nfs/dbraw/zinc/27/21/09/559272109.db2.gz ORDZPGWUNVAWTI-UHFFFAOYSA-N 0 0 412.562 3.245 40 30 HGEBRN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000000795063 559279813 /nfs/dbraw/zinc/27/98/13/559279813.db2.gz PSSXCQKMTIDQLE-IFXJQAMLSA-N 0 0 413.426 3.054 40 30 HGEBRN COc1ccc(C2N=NC(=S)N2N=Cc2ccc(OC)c(OC)c2OC)cc1 ZINC000001473630 560558064 /nfs/dbraw/zinc/55/80/64/560558064.db2.gz RVZSVSAMASIINM-JAIQZWGSSA-N 0 0 400.460 3.150 40 30 HGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccsc1 ZINC000004944989 560617052 /nfs/dbraw/zinc/61/70/52/560617052.db2.gz MJFSELGUGKYZMK-UXEPBGEESA-N 0 0 403.500 3.314 40 30 HGEBRN C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccccc1)c1ccccc1F ZINC000004965242 560621424 /nfs/dbraw/zinc/62/14/24/560621424.db2.gz XMFZRCOVQIZYDV-LJQANCHMSA-N 0 0 410.474 3.363 40 30 HGEBRN COC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC ZINC000408966607 560658771 /nfs/dbraw/zinc/65/87/71/560658771.db2.gz PMORMKNIUKQVCT-WOJGMQOQSA-N 0 0 412.467 3.447 40 30 HGEBRN COc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(OC)c1OC(C)=O ZINC000409036210 560668787 /nfs/dbraw/zinc/66/87/87/560668787.db2.gz AQKQYOWZLSKZKT-GEVRCRHISA-N 0 0 406.254 3.343 40 30 HGEBRN COc1cc(/C=N/NC(N)=S)c(Br)cc1OCc1ccccc1F ZINC000409077176 560673053 /nfs/dbraw/zinc/67/30/53/560673053.db2.gz DJLPMOIKIRPHEP-DNTJNYDQSA-N 0 0 412.284 3.343 40 30 HGEBRN CN1C(=O)/C(=C\c2ccccc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409150311 560684076 /nfs/dbraw/zinc/68/40/76/560684076.db2.gz BICPWDQEUPLEID-XGHAMVSDSA-N 0 0 407.495 3.393 40 30 HGEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O ZINC000409145691 560684623 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418.515 3.443 40 30 HGEBRN C=CCOc1cccc(NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)c1 ZINC000222593411 558911706 /nfs/dbraw/zinc/91/17/06/558911706.db2.gz OYHROGRQQSHSEH-UHFFFAOYSA-N 0 0 418.515 3.445 40 30 HGEBRN COc1ccccc1N1CCN(CC(=O)Nc2nnc(C3CCC3)s2)[C@H](C)C1=O ZINC000019658424 558950524 /nfs/dbraw/zinc/95/05/24/558950524.db2.gz YIMJDMSGKDZLOI-CYBMUJFWSA-N 0 0 415.519 3.140 40 30 HGEBRN CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccccc2F)c(=O)n1Cc1ccccc1C#N ZINC000097993948 559011138 /nfs/dbraw/zinc/01/11/38/559011138.db2.gz OZHSZNJUJUZFNW-AVJMSUBASA-N 0 0 420.509 3.193 40 30 HGEBRN CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100973474 559142358 /nfs/dbraw/zinc/14/23/58/559142358.db2.gz YYXLTMOUHNJPID-QLJNEMMGSA-N 0 0 418.496 3.082 40 30 HGEBRN CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100974498 559142432 /nfs/dbraw/zinc/14/24/32/559142432.db2.gz UPMOTFHYBOKIQQ-JZWVJNRQSA-N 0 0 424.525 3.143 40 30 HGEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000101300482 559144544 /nfs/dbraw/zinc/14/45/44/559144544.db2.gz PEFMNLLEEWIETR-JROKQLJMSA-N 0 0 410.536 3.398 40 30 HGEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101303254 559144756 /nfs/dbraw/zinc/14/47/56/559144756.db2.gz UADHNVFKACQWFE-VTNSMKTPSA-N 0 0 400.953 3.296 40 30 HGEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101303455 559144761 /nfs/dbraw/zinc/14/47/61/559144761.db2.gz LOLUARRKUCXPIV-DXNFXHBHSA-N 0 0 400.953 3.296 40 30 HGEBRN CCOc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101308945 559145153 /nfs/dbraw/zinc/14/51/53/559145153.db2.gz DIEVDRJKWDQZIQ-XJUSPUEMSA-N 0 0 416.524 3.001 40 30 HGEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000101311377 559145502 /nfs/dbraw/zinc/14/55/02/559145502.db2.gz ZRCJIBBFNRIWHA-HKLFTGHQSA-N 0 0 406.451 3.107 40 30 HGEBRN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000101313951 559145719 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3.262 40 30 HGEBRN C=CCOc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc1 ZINC000225784495 559272352 /nfs/dbraw/zinc/27/23/52/559272352.db2.gz GQXJTVZYTBZBPC-UHFFFAOYSA-N 0 0 408.907 3.305 40 30 HGEBRN COc1ccc(/C=N\OCC(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1OCc1ccccc1 ZINC000097664733 559291048 /nfs/dbraw/zinc/29/10/48/559291048.db2.gz GZRJFEAKIDFXOE-AQKUVPCKSA-N 0 0 412.486 3.261 40 30 HGEBRN C=CCNC(=O)N1C[C@@H]2[C@H](C1)Oc1cc(-c3ccc(F)cc3F)ccc1C(=O)N2C ZINC000514288928 560033587 /nfs/dbraw/zinc/03/35/87/560033587.db2.gz DHYNPNRBIXMTIU-QUCCMNQESA-N 0 0 413.424 3.045 40 30 biogenic,in-vitro HGEBRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@]13O[C@@H]3[C@H](O)[C@@H]2c1ccc(=O)oc1 ZINC000038279779 560086365 /nfs/dbraw/zinc/08/63/65/560086365.db2.gz IXZHDDUFQVXHIL-NDHKMKHDSA-N 0 0 400.515 3.229 40 30 biogenic,in-vitro HGEBRN CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1cccc(OC)c1 ZINC000001431781 560558065 /nfs/dbraw/zinc/55/80/65/560558065.db2.gz ACYJYGQSIPADMS-GCKMJXCFSA-N 0 0 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CPUYAPNVWCGQLZ-UHFFFAOYSA-N 0 0 411.405 3.176 40 30 HGEBRN N#CC1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)NC4CC4)cc3)cc2)CC1 ZINC000222898362 568530099 /nfs/dbraw/zinc/53/00/99/568530099.db2.gz JWQAJZUYYNGLRL-UHFFFAOYSA-N 0 0 409.511 3.254 40 30 HGEBRN COC(=O)c1cccc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1 ZINC000059104075 568700274 /nfs/dbraw/zinc/70/02/74/568700274.db2.gz AIUSABQWLAYCBY-ZVHZXABRSA-N 0 0 405.454 3.037 40 30 HGEBRN CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000225633810 568777704 /nfs/dbraw/zinc/77/77/04/568777704.db2.gz XXPZGEDOCRPOSH-BBTUJRGHSA-N 0 0 401.484 3.089 40 30 HGEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218116342 568925997 /nfs/dbraw/zinc/92/59/97/568925997.db2.gz WZFTZBJSZUIYCE-CMKODMSKSA-N 0 0 419.886 3.361 40 30 HGEBRN CCOc1c(Br)cc([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)cc1OC ZINC000000959409 568929734 /nfs/dbraw/zinc/92/97/34/568929734.db2.gz FEWHHVHIHDCNCO-MRXNPFEDSA-N 0 0 419.279 3.470 40 30 HGEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218441997 568933241 /nfs/dbraw/zinc/93/32/41/568933241.db2.gz QICDEYQSJTUPCK-JENIJYKNSA-N 0 0 407.850 3.492 40 30 HGEBRN C=CCOc1ccc(NC(=O)[C@@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)cc1 ZINC000220340210 568941748 /nfs/dbraw/zinc/94/17/48/568941748.db2.gz PSGDMDAQPJIJFD-MRXNPFEDSA-N 0 0 418.515 3.362 40 30 HGEBRN CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000242575094 568967655 /nfs/dbraw/zinc/96/76/55/568967655.db2.gz NRZOWCCHSARESM-WAOWUJCRSA-N 0 0 419.474 3.228 40 30 HGEBRN C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c1 ZINC000019868883 569018559 /nfs/dbraw/zinc/01/85/59/569018559.db2.gz RWIACOUNNKVJFP-HNNXBMFYSA-N 0 0 406.529 3.352 40 30 HGEBRN COc1ccc(NC(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1 ZINC000035292145 569025418 /nfs/dbraw/zinc/02/54/18/569025418.db2.gz HPORSRYQYZAGBS-UHFFFAOYSA-N 0 0 405.414 3.077 40 30 HGEBRN N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)NCc1ccccc1)OCO3 ZINC000035310783 569030754 /nfs/dbraw/zinc/03/07/54/569030754.db2.gz NJRVTUZAASGSCC-UHFFFAOYSA-N 0 0 403.442 3.137 40 30 HGEBRN C=CCN(c1ccc(C(=O)N[C@H](C)COc2ccccc2C)cc1)S(C)(=O)=O ZINC000218391377 569039173 /nfs/dbraw/zinc/03/91/73/569039173.db2.gz UXDCWWCHYYXASK-QGZVFWFLSA-N 0 0 402.516 3.144 40 30 HGEBRN CCN(CC)S(=O)(=O)c1ccc(N=Nc2c(C)nn(-c3ccccc3)c2N)cc1 ZINC000018228649 569047209 /nfs/dbraw/zinc/04/72/09/569047209.db2.gz GMIIJNQCFKZBOU-KNODSWFNSA-N 0 0 412.519 3.358 40 30 HGEBRN COC(=O)[C@H]1CC2=CC(=O)CC[C@@]2(C)[C@]23O[C@H]2C[C@]2(C)[C@H](CC[C@@]24CCC(=O)O4)[C@@H]13 ZINC000584577898 569048661 /nfs/dbraw/zinc/04/86/61/569048661.db2.gz JUKPWJGBANNWMW-VUQFKFMESA-N 0 0 414.498 3.125 40 30 HGEBRN C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000006607193 569333878 /nfs/dbraw/zinc/33/38/78/569333878.db2.gz HOWLPKHUYPZOJK-UHFFFAOYSA-N 0 0 400.544 3.147 40 30 HGEBRN COCCN1CCC[C@]2(CN(Cc3c[nH]c4ccc(C#N)cc34)CC(F)(F)C2)C1=O ZINC000306129777 569386165 /nfs/dbraw/zinc/38/61/65/569386165.db2.gz IMPYDFBDXANNMU-NRFANRHFSA-N 0 0 416.472 3.136 40 30 HGEBRN N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3([N+](=O)[O-])c3ccccc32)cc1 ZINC000409369476 569387065 /nfs/dbraw/zinc/38/70/65/569387065.db2.gz OSOSCDANLAGIKI-NFJKTXFASA-N 0 0 421.412 3.343 40 30 HGEBRN CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1cccc(F)c1 ZINC000252516063 569387943 /nfs/dbraw/zinc/38/79/43/569387943.db2.gz PUPLKRKVLGDDLW-DBXWQHBBSA-N 0 0 419.474 3.228 40 30 HGEBRN N#Cc1nn(-c2ccc(Br)cc2)nc1N1CCN(Cc2ccccc2)CC1 ZINC000256046360 569396844 /nfs/dbraw/zinc/39/68/44/569396844.db2.gz FLPLKAVZXQZBIH-UHFFFAOYSA-N 0 0 423.318 3.224 40 30 HGEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(F)cc1 ZINC000261363726 569413487 /nfs/dbraw/zinc/41/34/87/569413487.db2.gz HWDIFQXWPVUSGE-HXUWFJFHSA-O 0 0 409.466 3.467 40 30 HGEBRN COCc1ccc(CN2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294468 571307699 /nfs/dbraw/zinc/30/76/99/571307699.db2.gz RSLXYTKJBVHOTG-OAQYLSRUSA-N 0 0 404.474 3.953 40 30 HGEBRN 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418.505 3.446 40 30 HGEBRN C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225036964 559268567 /nfs/dbraw/zinc/26/85/67/559268567.db2.gz NPTIDTCUYCOIIL-UHFFFAOYSA-N 0 0 410.835 3.416 40 30 HGEBRN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000000795061 559279818 /nfs/dbraw/zinc/27/98/18/559279818.db2.gz PSSXCQKMTIDQLE-AUUYWEPGSA-N 0 0 413.426 3.054 40 30 HGEBRN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)ccc1O ZINC000018068764 560094383 /nfs/dbraw/zinc/09/43/83/560094383.db2.gz UAOWNKXXQFQOGX-LJQANCHMSA-N 0 0 413.426 3.016 40 30 biogenic,in-vitro HGEBRN C=C(CO)[C@@H]1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1 ZINC000001082876 560555777 /nfs/dbraw/zinc/55/57/77/560555777.db2.gz ZHDJHNSKUYZDCF-INIZCTEOSA-N 0 0 408.406 3.222 40 30 HGEBRN CC(=O)c1cccc(NC(=O)N2CCC(c3nnc(SCC(N)=O)n3C)CC2)c1 ZINC000004400034 560606620 /nfs/dbraw/zinc/60/66/20/560606620.db2.gz ZHQOEHWOOQZPOW-UHFFFAOYSA-N 0 0 416.507 3.070 40 30 HGEBRN Cc1cc(-c2cccnc2)c(C#N)c(SCC(=O)Nc2ccc(C(N)=O)cc2)n1 ZINC000004451042 560606976 /nfs/dbraw/zinc/60/69/76/560606976.db2.gz IQGAZNRZWRWXHQ-UHFFFAOYSA-N 0 0 403.467 3.153 40 30 HGEBRN C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCc1ccccc1)c1ccccc1F ZINC000004965241 560621367 /nfs/dbraw/zinc/62/13/67/560621367.db2.gz XMFZRCOVQIZYDV-IBGZPJMESA-N 0 0 410.474 3.363 40 30 HGEBRN CCOC(=O)Cn1c(C)c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c2ccccc21 ZINC000408806220 560643554 /nfs/dbraw/zinc/64/35/54/560643554.db2.gz AFUGKSOPZNEYTC-LPYMAVHISA-N 0 0 413.499 3.134 40 30 HGEBRN CC/N=C1\S/C(=C\c2cc(Br)c(N3CCOCC3)o2)C(=O)N1CC ZINC000408814739 560645203 /nfs/dbraw/zinc/64/52/03/560645203.db2.gz QBLXJXAYFGBRLD-SZVONTKZSA-N 0 0 414.325 3.191 40 30 HGEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCC)cc3)c2C)C(=O)NC1=S ZINC000408903336 560652456 /nfs/dbraw/zinc/65/24/56/560652456.db2.gz RBCWMWLNMFMUPM-CPNJWEJPSA-N 0 0 409.511 3.306 40 30 HGEBRN C/N=C1/S/C(=C/c2cc(Cl)cc(I)c2O)C(=O)N1C ZINC000408929869 560655427 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HGEBRN CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)C[C@@H](C)C1 ZINC000009926759 560760615 /nfs/dbraw/zinc/76/06/15/560760615.db2.gz ODERCYKKGQKVGD-SHACYNPGSA-N 0 0 424.497 3.088 40 30 HGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@H]1c1cccs1 ZINC000013568011 560814204 /nfs/dbraw/zinc/81/42/04/560814204.db2.gz WVHFMKBXCJUVHB-MZKGEVEHSA-N 0 0 403.500 3.314 40 30 HGEBRN CN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000226020506 568691448 /nfs/dbraw/zinc/69/14/48/568691448.db2.gz KWSGWIPLPDNTAB-UHFFFAOYSA-N 0 0 403.891 3.154 40 30 HGEBRN COc1ccc(C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)NCc1ccccc1 ZINC000222907507 568823944 /nfs/dbraw/zinc/82/39/44/568823944.db2.gz LPJHQVMHLSDBQY-UHFFFAOYSA-N 0 0 421.478 3.298 40 30 HGEBRN Cc1cccc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2C(C)C)c1 ZINC000058144307 568892172 /nfs/dbraw/zinc/89/21/72/568892172.db2.gz AZGAFDBRODUIQW-SZXQPVLSSA-N 0 0 411.465 3.460 40 30 HGEBRN C=CCN1CCN(c2ncc(-c3ccnc(N4CCCC4)n3)c(-c3ccco3)n2)CC1 ZINC000072396618 568920203 /nfs/dbraw/zinc/92/02/03/568920203.db2.gz NRWHMKLTPXZGAE-UHFFFAOYSA-N 0 0 417.517 3.102 40 30 HGEBRN CCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218437272 568932430 /nfs/dbraw/zinc/93/24/30/568932430.db2.gz GQGDSDUAAHEZHO-ZIFCJYIRSA-N 0 0 407.850 3.492 40 30 HGEBRN Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000218661101 568942739 /nfs/dbraw/zinc/94/27/39/568942739.db2.gz UGQXLXFANRTXKN-XQBPLPMBSA-N 0 0 415.511 3.397 40 30 HGEBRN C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc1OC ZINC000005007505 568964622 /nfs/dbraw/zinc/96/46/22/568964622.db2.gz UVNFHXNHRNMJPF-LFIBNONCSA-N 0 0 403.456 3.085 40 30 HGEBRN C#CCN1c2ccc(Br)cc2[C@@]2(NCCc3c4ccccc4[nH]c32)C1=O ZINC000013635307 569000484 /nfs/dbraw/zinc/00/04/84/569000484.db2.gz DYXLSWKUIRPJQL-NRFANRHFSA-N 0 0 406.283 3.300 40 30 HGEBRN Cc1cc(C(=O)NC2(C#Cc3cncc(C(=O)N4CCCC4)c3)CCCCC2)on1 ZINC000019119994 569017790 /nfs/dbraw/zinc/01/77/90/569017790.db2.gz 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ZINC000408735783 571308268 /nfs/dbraw/zinc/30/82/68/571308268.db2.gz WUCGARLWEURTEJ-DJKKODMXSA-N 0 0 410.781 3.764 40 30 HGEBRN C=CCN1CN2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccc(OC)c(OC)c2)C1=O ZINC000036641818 518870573 /nfs/dbraw/zinc/87/05/73/518870573.db2.gz DNYQZYXSQHGQSP-CVDCTZTESA-N 0 0 403.482 3.487 40 30 HGEBRN C=CCOc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1 ZINC000020244899 519037293 /nfs/dbraw/zinc/03/72/93/519037293.db2.gz UQLQYDSSSLKWKO-UHFFFAOYSA-N 0 0 417.531 3.120 40 30 HGEBRN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000055723398 519052815 /nfs/dbraw/zinc/05/28/15/519052815.db2.gz VTFUNJBUMMQGTH-UHFFFAOYSA-N 0 0 418.490 3.430 40 30 HGEBRN CC(=O)OC[C@]12C(=O)C=CC[C@@H]1[C@@H](OC(C)=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 ZINC000025542776 519756777 /nfs/dbraw/zinc/75/67/77/519756777.db2.gz STRVISVTXRNZIB-LHCIGQOGSA-N 0 0 402.487 3.028 40 30 HGEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 ZINC000032639127 519905343 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418.906 3.465 40 30 HGEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1 ZINC000054332132 523821948 /nfs/dbraw/zinc/82/19/48/523821948.db2.gz VQXQVCHGBMOPKE-LNPAZXIISA-N 0 0 423.604 3.180 40 30 HGEBRN COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccccc2OC)cc1OC ZINC000000902823 523945487 /nfs/dbraw/zinc/94/54/87/523945487.db2.gz RKJYFCLGVBFNHA-OAQYLSRUSA-N 0 0 411.454 3.240 40 30 HGEBRN Cc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F ZINC000101314558 524915624 /nfs/dbraw/zinc/91/56/24/524915624.db2.gz OUBLMEJXIMNZJH-SFEXGQDGSA-N 0 0 404.488 3.049 40 30 HGEBRN N#CC1=C([O-])NC(Nc2ccc(Cl)cc2)=NC12CC[NH+](Cc1ccccc1)CC2 ZINC000020673373 526498720 /nfs/dbraw/zinc/49/87/20/526498720.db2.gz XEBXIOUBMFXVSH-LJQANCHMSA-N 0 0 407.905 3.412 40 30 HGEBRN Nc1nc(N2CCOCC2)nc2c1[C@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 ZINC000020673783 527556484 /nfs/dbraw/zinc/55/64/84/527556484.db2.gz SFRKIPGVRWNKHZ-MRXNPFEDSA-N 0 0 411.893 3.113 40 30 HGEBRN 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KZBKHOZEDHEZNV-CQOSDQHZSA-N 0 0 400.525 3.219 40 30 HGEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101317114 559146103 /nfs/dbraw/zinc/14/61/03/559146103.db2.gz UHQMCWKMCYSRSR-VCASGEJDSA-N 0 0 408.589 3.459 40 30 HGEBRN COc1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1[C@H]2c1cc(OC)ccc1OC ZINC000085409439 559171631 /nfs/dbraw/zinc/17/16/31/559171631.db2.gz JGPDMHYWPMULPR-GOSISDBHSA-N 0 0 404.426 3.429 40 30 HGEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Cn1c(=O)cc[nH]c1=O ZINC000118926369 559206095 /nfs/dbraw/zinc/20/60/95/559206095.db2.gz WLAFDRPKJPIOQB-PQWRYPMOSA-N 0 0 424.541 3.254 40 30 HGEBRN C=CCN(c1ccc(C(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224372711 559229661 /nfs/dbraw/zinc/22/96/61/559229661.db2.gz BRCLHSNENKFVII-UHFFFAOYSA-N 0 0 407.495 3.393 40 30 HGEBRN C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224760696 559256973 /nfs/dbraw/zinc/25/69/73/559256973.db2.gz RSUYXOCMCFYCBE-UHFFFAOYSA-N 0 0 404.444 3.461 40 30 HGEBRN C=CCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224826156 559259115 /nfs/dbraw/zinc/25/91/15/559259115.db2.gz RRFIATWJIUIDQM-UHFFFAOYSA-N 0 0 403.456 3.016 40 30 HGEBRN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1 ZINC000000795059 559279770 /nfs/dbraw/zinc/27/97/70/559279770.db2.gz YDDPAVLBWNNKTQ-IFXJQAMLSA-N 0 0 413.426 3.054 40 30 HGEBRN CC[C@@]1(C)NC(=O)N(N=Cc2ccccc2OCc2ccc(C(=O)OC)cc2)C1=O ZINC000003528354 560596126 /nfs/dbraw/zinc/59/61/26/560596126.db2.gz RUOVCWRYBWLKEV-IGPUNGKJSA-N 0 0 409.442 3.107 40 30 HGEBRN COc1ccc(C(=O)Oc2ccccc2/C=N/NS(=O)(=O)c2ccccc2)cc1 ZINC000408894568 560650500 /nfs/dbraw/zinc/65/05/00/560650500.db2.gz IRSLQYUVAPJXLK-PXLXIMEGSA-N 0 0 410.451 3.227 40 30 HGEBRN C=CCOc1ccc(/C=C2\C(=O)N(C[C@@H]3CCCO3)C(C)=C2C(=O)OC)cc1OC ZINC000408892731 560650980 /nfs/dbraw/zinc/65/09/80/560650980.db2.gz JIGBEMILDZMBOO-KMTKGMGQSA-N 0 0 413.470 3.112 40 30 HGEBRN COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCC(N)=O ZINC000408914692 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MHTIBKYAHNECNH-GFGLJSBJSA-N 0 0 420.943 3.184 40 30 HGEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000101314192 559145848 /nfs/dbraw/zinc/14/58/48/559145848.db2.gz PTIMZGIUDIRISO-SCQYRGFBSA-N 0 0 424.563 3.393 40 30 HGEBRN Cc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000101318066 559146304 /nfs/dbraw/zinc/14/63/04/559146304.db2.gz HSKOZGSSGZKFSY-YTCPRFGJSA-N 0 0 414.552 3.148 40 30 HGEBRN O=C(CCCS)NC1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 ZINC000098208070 559172598 /nfs/dbraw/zinc/17/25/98/559172598.db2.gz ZPXCEHMKUTXHRZ-UHFFFAOYSA-N 0 0 405.347 3.189 40 30 in-vitro HGEBRN C=CCN(Cc1ccc(C(=O)NCC(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224483287 559240688 /nfs/dbraw/zinc/24/06/88/559240688.db2.gz APEWOLSXFCSGFC-UHFFFAOYSA-N 0 0 416.543 3.458 40 30 HGEBRN C=CCN(c1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1)S(C)(=O)=O ZINC000224719011 559253361 /nfs/dbraw/zinc/25/33/61/559253361.db2.gz USGWUSMIJONMFP-UHFFFAOYSA-N 0 0 414.512 3.409 40 30 HGEBRN C=CCN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224784265 559257269 /nfs/dbraw/zinc/25/72/69/559257269.db2.gz GZUDVKKRWLHOLD-UHFFFAOYSA-N 0 0 404.444 3.380 40 30 HGEBRN C=CCN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224810877 559258777 /nfs/dbraw/zinc/25/87/77/559258777.db2.gz LYHQZURUONQHRS-UHFFFAOYSA-N 0 0 405.472 3.180 40 30 HGEBRN C=CCN(c1ccc(C(=O)Nc2nnc(SC(C)C)s2)cc1)S(C)(=O)=O ZINC000225854819 559272411 /nfs/dbraw/zinc/27/24/11/559272411.db2.gz XHTJPSIQUZOWQE-UHFFFAOYSA-N 0 0 412.562 3.243 40 30 HGEBRN N#Cc1cccc(CN2CCC[C@H]2c2nc(-c3ccc(N4CCOCC4)nc3)no2)c1 ZINC000035425273 560080366 /nfs/dbraw/zinc/08/03/66/560080366.db2.gz MBSHXXODJGMEPH-FQEVSTJZSA-N 0 0 416.485 3.177 40 30 biogenic,in-vitro HGEBRN Cc1ccc(Nc2nc(N=NCc3ccccc3F)nc(N3CCOCC3)n2)cc1 ZINC000004180526 560602518 /nfs/dbraw/zinc/60/25/18/560602518.db2.gz IHEQORDSFXSAAO-OEAKJJBVSA-N 0 0 407.453 3.345 40 30 HGEBRN CCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(\C)c3ccccc3)S2)cc1 ZINC000005006785 560620677 /nfs/dbraw/zinc/62/06/77/560620677.db2.gz VKDPCIIZLKPHOW-SDCZFJSOSA-N 0 0 410.499 3.426 40 30 HGEBRN C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCc1ccc(F)cc1)c1ccccc1 ZINC000004965228 560621379 /nfs/dbraw/zinc/62/13/79/560621379.db2.gz FWVAGYGFKWLIAL-IBGZPJMESA-N 0 0 410.474 3.363 40 30 HGEBRN C=CCOc1ccc(/C=C2\C(=O)N(C[C@H]3CCCO3)C(C)=C2C(=O)OC)cc1OC ZINC000408892735 560650940 /nfs/dbraw/zinc/65/09/40/560650940.db2.gz JIGBEMILDZMBOO-ZCWPUFOUSA-N 0 0 413.470 3.112 40 30 HGEBRN C#CCN1C(=O)S/C(=C/c2ccc(OCC)c(I)c2)C1=O ZINC000408917863 560653562 /nfs/dbraw/zinc/65/35/62/560653562.db2.gz CCKHEHVACCXAOU-UKTHLTGXSA-N 0 0 413.236 3.359 40 30 HGEBRN CCOC(=O)c1ccc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 ZINC000408960449 560657950 /nfs/dbraw/zinc/65/79/50/560657950.db2.gz FVURPCYRUSKXDI-MFKUBSTISA-N 0 0 419.481 3.427 40 30 HGEBRN CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(OC)cc1 ZINC000408965278 560658958 /nfs/dbraw/zinc/65/89/58/560658958.db2.gz VFPKJXXPIOSPME-AQEWOIMGSA-N 0 0 411.483 3.183 40 30 HGEBRN C#CCOc1cc(Br)c(CN=Nc2ncccc2[N+](=O)[O-])cc1OC ZINC000409073983 560673658 /nfs/dbraw/zinc/67/36/58/560673658.db2.gz OTSZTTVVJVPBIG-VXLYETTFSA-N 0 0 405.208 3.219 40 30 HGEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OC)c(OC)c2)S1 ZINC000409084205 560674126 /nfs/dbraw/zinc/67/41/26/560674126.db2.gz ALOWEIVQOJAUJT-PTNGSMBKSA-N 0 0 405.472 3.052 40 30 HGEBRN CN1C(=O)/C(=C\c2cccc(O)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409167287 560686329 /nfs/dbraw/zinc/68/63/29/560686329.db2.gz IEGLKHAOGIQLFE-NMSSZPRHSA-N 0 0 423.494 3.098 40 30 HGEBRN CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OCC)c2)C1=O ZINC000409212174 560695543 /nfs/dbraw/zinc/69/55/43/560695543.db2.gz PUQFYCZWFMLIQU-ATVHPVEESA-N 0 0 418.471 3.367 40 30 HGEBRN CCOc1cc(C=NN2C(=O)CSC2=S)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409214702 560696616 /nfs/dbraw/zinc/69/66/16/560696616.db2.gz XSORUMFLIWPKQY-UFWORHAWSA-N 0 0 418.456 3.375 40 30 HGEBRN Cc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccccc3OCC#N)C2=O)cc1 ZINC000409218600 560697759 /nfs/dbraw/zinc/69/77/59/560697759.db2.gz WBRMVZIBXCFLFH-UNOMPAQXSA-N 0 0 421.478 3.250 40 30 HGEBRN C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccccc1 ZINC000409349654 560713430 /nfs/dbraw/zinc/71/34/30/560713430.db2.gz VRLMCAADLMVHMM-UHFFFAOYSA-N 0 0 407.499 3.125 40 30 HGEBRN CCOc1cc(Br)c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC ZINC000409354244 560714292 /nfs/dbraw/zinc/71/42/92/560714292.db2.gz AVTSRVAOEVSCAF-UHFFFAOYSA-N 0 0 418.247 3.154 40 30 HGEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccc(Cl)cc3Cl)N2N1 ZINC000588226889 560743246 /nfs/dbraw/zinc/74/32/46/560743246.db2.gz KHPGCJPNOISIDJ-QGZVFWFLSA-N 0 0 417.321 3.056 40 30 HGEBRN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CCO)/C(=N/c3ccccc3)S2)cc1 ZINC000013424081 560811268 /nfs/dbraw/zinc/81/12/68/560811268.db2.gz UQHNNGUSGGZDOV-NKWDDMGQSA-N 0 0 413.499 3.038 40 30 HGEBRN Cc1cc(C)nc(N=C(NCCc2c[nH]cn2)NC(=O)c2cccc3ccccc32)n1 ZINC000017089571 560864441 /nfs/dbraw/zinc/86/44/41/560864441.db2.gz VEVKBLUFCSMSRF-UHFFFAOYSA-N 0 0 413.485 3.410 40 30 HGEBRN COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224936476 568604802 /nfs/dbraw/zinc/60/48/02/568604802.db2.gz LPFXMKWONPRHMS-UHFFFAOYSA-N 0 0 413.282 3.428 40 30 HGEBRN N#Cc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)c1 ZINC000225997164 568784840 /nfs/dbraw/zinc/78/48/40/568784840.db2.gz ZQCQXHCMHYNOKY-UHFFFAOYSA-N 0 0 419.506 3.430 40 30 HGEBRN CCOc1c(Br)cc([C@H]2C3C(=O)CCCC3=Nc3ncnn32)cc1OC ZINC000000959408 568929731 /nfs/dbraw/zinc/92/97/31/568929731.db2.gz FEWHHVHIHDCNCO-INIZCTEOSA-N 0 0 419.279 3.470 40 30 HGEBRN CN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2)c2ccccc2S1(=O)=O ZINC000004166422 568934173 /nfs/dbraw/zinc/93/41/73/568934173.db2.gz TTZKVTPPBQNURN-UHFFFAOYSA-N 0 0 418.474 3.302 40 30 HGEBRN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccncc1 ZINC000006907611 568968950 /nfs/dbraw/zinc/96/89/50/568968950.db2.gz HDCCMYPRAQMNPM-UHFFFAOYSA-N 0 0 410.459 3.474 40 30 HGEBRN C=CCN(c1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)cc1)S(C)(=O)=O ZINC000010113614 568988208 /nfs/dbraw/zinc/98/82/08/568988208.db2.gz QTJBQYPRULSZPK-UHFFFAOYSA-N 0 0 413.543 3.169 40 30 HGEBRN C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)s1 ZINC000016008220 569005226 /nfs/dbraw/zinc/00/52/26/569005226.db2.gz HKFCLFWDEKDWHT-UHFFFAOYSA-N 0 0 424.573 3.161 40 30 HGEBRN C=CCS(=O)(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccc(C)cc2C)C1 ZINC000019132913 569017758 /nfs/dbraw/zinc/01/77/58/569017758.db2.gz UNXPGWSDWHTVLG-FQEVSTJZSA-N 0 0 412.555 3.077 40 30 HGEBRN COc1ccc(S(=O)(=O)NCCNc2nc3cc(C)c(C)cc3cc2C#N)cc1 ZINC000035315813 569030959 /nfs/dbraw/zinc/03/09/59/569030959.db2.gz QSCBDQGYDINKHF-UHFFFAOYSA-N 0 0 410.499 3.122 40 30 HGEBRN COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3ccc(F)cc3)n2)o1 ZINC000223690045 569031124 /nfs/dbraw/zinc/03/11/24/569031124.db2.gz ISJHWFLCOCTTFH-UHFFFAOYSA-N 0 0 414.418 3.320 40 30 HGEBRN C=CCNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)[C@H]2C[C@@H]2C)CC1 ZINC000257331201 569059108 /nfs/dbraw/zinc/05/91/08/569059108.db2.gz XRUOWMSUIGEUKE-AVRDEDQJSA-N 0 0 418.541 3.253 40 30 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C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)C[C@H]3OC(C)(C)O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 ZINC000033838170 518658022 /nfs/dbraw/zinc/65/80/22/518658022.db2.gz FLFMCOUWCKZBIU-CFXWARIPSA-N 0 0 418.486 3.182 40 30 HGEBRN C=CCOc1ccc(/C=C2\S/C(=N/C)N(C)C2=O)cc1I ZINC000032192948 519015207 /nfs/dbraw/zinc/01/52/07/519015207.db2.gz LVDFOTFIJJRQPM-OQGNJANVSA-N 0 0 414.268 3.388 40 30 HGEBRN C=CCn1c2nnc(SCCOc3cccc([N+](=O)[O-])c3)n2c2ccccc2c1=O ZINC000040122840 519273200 /nfs/dbraw/zinc/27/32/00/519273200.db2.gz GJNAKXJHMRJSNY-UHFFFAOYSA-N 0 0 423.454 3.310 40 30 HGEBRN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000032505078 519572130 /nfs/dbraw/zinc/57/21/30/519572130.db2.gz WDQRXGVJHDSWRA-QURIBOAPSA-N 0 0 420.478 3.353 40 30 HGEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 ZINC000032639125 519905301 /nfs/dbraw/zinc/90/53/01/519905301.db2.gz RAALAXABLWHJJV-QTTXMIHLSA-N 0 0 404.916 3.271 40 30 HGEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1 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O=[N+]([O-])c1ccc(N2CCOCC2)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F ZINC000409045527 560669385 /nfs/dbraw/zinc/66/93/85/560669385.db2.gz PWIGNVJZDRDAEA-UYOCIXKTSA-N 0 0 418.269 3.145 40 30 HGEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OC)c(C)c2OC)S1 ZINC000409077488 560673032 /nfs/dbraw/zinc/67/30/32/560673032.db2.gz DZQDTWUQNPIYKF-PTNGSMBKSA-N 0 0 419.499 3.360 40 30 HGEBRN CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCC(=O)OC ZINC000409105589 560678390 /nfs/dbraw/zinc/67/83/90/560678390.db2.gz LHDPVOSWWZZXNU-AWQFTUOYSA-N 0 0 408.798 3.040 40 30 HGEBRN C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1OCC ZINC000409132131 560680603 /nfs/dbraw/zinc/68/06/03/560680603.db2.gz LKVJYCLGIBVHGW-GXDHUFHOSA-N 0 0 407.264 3.491 40 30 HGEBRN C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409194226 560690059 /nfs/dbraw/zinc/69/00/59/560690059.db2.gz PGMLTAOXAYJQCO-WOJGMQOQSA-N 0 0 423.425 3.433 40 30 HGEBRN COc1ccc(-n2c(C)cc(CN=Nc3ncc(F)c(N4CCOCC4)n3)c2C)cc1 ZINC000409208099 560691712 /nfs/dbraw/zinc/69/17/12/560691712.db2.gz AWEUPUINLASBLS-DHRITJCHSA-N 0 0 424.480 3.314 40 30 HGEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Cl ZINC000409210570 560694829 /nfs/dbraw/zinc/69/48/29/560694829.db2.gz JOHBETMHBKXAKQ-ATVHPVEESA-N 0 0 418.902 3.401 40 30 HGEBRN NC(=O)COc1ccccc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409275596 560705321 /nfs/dbraw/zinc/70/53/21/560705321.db2.gz KJXVABXPRIOLLJ-UHFFFAOYSA-N 0 0 404.470 3.191 40 30 HGEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCCO2 ZINC000409302035 560708037 /nfs/dbraw/zinc/70/80/37/560708037.db2.gz DZBQAQDSVFUPFD-UHFFFAOYSA-N 0 0 414.259 3.375 40 30 HGEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1O ZINC000409315288 560709343 /nfs/dbraw/zinc/70/93/43/560709343.db2.gz ISVHFZFKTQNYJI-UHFFFAOYSA-N 0 0 402.248 3.405 40 30 HGEBRN O=C1CSC(=S)N1/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000409332160 560710405 /nfs/dbraw/zinc/71/04/05/560710405.db2.gz QFKWOWZGQOFGFP-IUXPMGMMSA-N 0 0 418.412 3.490 40 30 HGEBRN COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)cc1 ZINC000409341169 560711433 /nfs/dbraw/zinc/71/14/33/560711433.db2.gz DCMLSERKJKMFOR-PDGQHHTCSA-N 0 0 423.450 3.273 40 30 HGEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000409351421 560713908 /nfs/dbraw/zinc/71/39/08/560713908.db2.gz SWQQGJOTIHLDKK-UHFFFAOYSA-N 0 0 416.393 3.472 40 30 HGEBRN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000003190547 560733425 /nfs/dbraw/zinc/73/34/25/560733425.db2.gz AYWYQHVEMOSEJA-ZKKFKWFVSA-N 0 0 424.412 3.345 40 30 HGEBRN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C1CCCCC1)c1ccc(Cl)cc1 ZINC000005725191 568453917 /nfs/dbraw/zinc/45/39/17/568453917.db2.gz LGCCPMGIJFXDLX-MSXFZWOLSA-N 0 0 414.897 3.418 40 30 HGEBRN CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218673162 568482845 /nfs/dbraw/zinc/48/28/45/568482845.db2.gz PUPLKRKVLGDDLW-LQWHRVPQSA-N 0 0 419.474 3.228 40 30 HGEBRN CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)ccc1OC ZINC000222922699 568531040 /nfs/dbraw/zinc/53/10/40/568531040.db2.gz XSWNITOGQTUCFN-UHFFFAOYSA-N 0 0 413.499 3.191 40 30 HGEBRN O=[N+]([O-])c1ccc(N=NCc2cc3c(cc2Br)OCO3)c([N+](=O)[O-])c1 ZINC000059503494 568708581 /nfs/dbraw/zinc/70/85/81/568708581.db2.gz VWLAKQREJVRJKO-OMCISZLKSA-N 0 0 409.152 3.440 40 30 HGEBRN C=CCOc1ccc(NC(=O)[C@]23C[C@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)cc1 ZINC000260842859 568741832 /nfs/dbraw/zinc/74/18/32/568741832.db2.gz YBLNJGRHFJGOHI-XOBRGWDASA-N 0 0 418.902 3.452 40 30 HGEBRN N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1 ZINC000222628108 568765863 /nfs/dbraw/zinc/76/58/63/568765863.db2.gz YFFVJLBCKILGLC-UHFFFAOYSA-N 0 0 413.499 3.187 40 30 HGEBRN CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc(C#N)c2)cc1Cl ZINC000226067526 568785235 /nfs/dbraw/zinc/78/52/35/568785235.db2.gz GOOVCTSOWZVWJS-UHFFFAOYSA-N 0 0 421.906 3.260 40 30 HGEBRN CCOc1c(O)ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1[N+](=O)[O-] ZINC000002773335 568932080 /nfs/dbraw/zinc/93/20/80/568932080.db2.gz LERBMOSYKSDDMY-KRWDZBQOSA-N 0 0 413.455 3.218 40 30 HGEBRN C=CCOc1ccc(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 ZINC000220454337 568943158 /nfs/dbraw/zinc/94/31/58/568943158.db2.gz HYQIACYYJZCZAC-CYBMUJFWSA-N 0 0 410.442 3.323 40 30 HGEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)C2CC2)CCO1 ZINC000019015954 569017699 /nfs/dbraw/zinc/01/76/99/569017699.db2.gz WPPFLTSLPDSQGS-VWLOTQADSA-N 0 0 422.500 3.345 40 30 HGEBRN C=CCOc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 ZINC000020042720 569018589 /nfs/dbraw/zinc/01/85/89/569018589.db2.gz RDMPEOVGOXSFSF-GOSISDBHSA-N 0 0 422.890 3.071 40 30 HGEBRN C=CCN1Cc2sc(C(=O)NC[C@@H](C)CC)nc2-c2ccccc2S1(=O)=O ZINC000306127800 569027362 /nfs/dbraw/zinc/02/73/62/569027362.db2.gz GIBJAZNZRCLWPF-ZDUSSCGKSA-N 0 0 405.545 3.276 40 30 HGEBRN C=CCSc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000219812601 569039473 /nfs/dbraw/zinc/03/94/73/569039473.db2.gz AURUCXZZQKWKTB-UHFFFAOYSA-N 0 0 416.568 3.420 40 30 HGEBRN N#Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000006222289 569329918 /nfs/dbraw/zinc/32/99/18/569329918.db2.gz CWQOSUHKFATQNP-QQNJPBSNSA-N 0 0 404.425 3.308 40 30 HGEBRN CCCOC(=O)c1cc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)ccc1Cl ZINC000409412456 569387198 /nfs/dbraw/zinc/38/71/98/569387198.db2.gz LVPYCDTWVPVBIW-UHFFFAOYSA-N 0 0 401.850 3.196 40 30 HGEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000252516150 569387915 /nfs/dbraw/zinc/38/79/15/569387915.db2.gz QICDEYQSJTUPCK-YQVWRLOYSA-N 0 0 407.850 3.492 40 30 HGEBRN C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2[C@H](O)Oc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 ZINC000031163276 518647611 /nfs/dbraw/zinc/64/76/11/518647611.db2.gz OFLJOIFZMITSOL-RPSDVRCRSA-N 0 0 410.422 3.022 40 30 biogenic,in-vitro HGEBRN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000032505082 519573519 /nfs/dbraw/zinc/57/35/19/519573519.db2.gz WDQRXGVJHDSWRA-GTBJWYNWSA-N 0 0 420.478 3.353 40 30 HGEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C ZINC000032508473 519861283 /nfs/dbraw/zinc/86/12/83/519861283.db2.gz DTMJXTQKKWJNNM-JDGZLABWSA-N 0 0 423.604 3.243 40 30 HGEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC ZINC000032634482 519904778 /nfs/dbraw/zinc/90/47/78/519904778.db2.gz RNVSOQHDZRPKRE-LMCNMRDDSA-N 0 0 416.952 3.140 40 30 HGEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1 ZINC000033936458 520209462 /nfs/dbraw/zinc/20/94/62/520209462.db2.gz SSZPPJHOBCENFV-JLBUNGTFSA-N 0 0 415.461 3.392 40 30 HGEBRN CCCCOc1cccc(N2/C(=N\C(=O)CCC)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310365 520905632 /nfs/dbraw/zinc/90/56/32/520905632.db2.gz HFTYDGCACWJZDH-YTLYVFJMSA-N 0 0 410.561 3.267 40 30 HGEBRN CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000101305059 521068192 /nfs/dbraw/zinc/06/81/92/521068192.db2.gz TUSNMUUTGKROKQ-CQOSDQHZSA-N 0 0 416.524 3.490 40 30 HGEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000036638731 523822536 /nfs/dbraw/zinc/82/25/36/523822536.db2.gz OITDWUQOCQABCJ-DOWBCWJZSA-N 0 0 404.916 3.127 40 30 HGEBRN CCc1ccc(N2/C(=N\C(=O)c3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000100921568 523961572 /nfs/dbraw/zinc/96/15/72/523961572.db2.gz LSBSILUQDMJMMQ-QSDHIIRHSA-N 0 0 414.552 3.473 40 30 HGEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2)cc1 ZINC000032506885 524243118 /nfs/dbraw/zinc/24/31/18/524243118.db2.gz ZQQBQUCBIDYJNL-QSDHIIRHSA-N 0 0 414.552 3.148 40 30 HGEBRN Cc1cccc(Cn2c(C#N)cc(N)c2N2CCN(c3ccc4c(c3)OCO4)CC2)c1 ZINC000225871502 524491736 /nfs/dbraw/zinc/49/17/36/524491736.db2.gz LRBSTQQMVDZZKH-UHFFFAOYSA-N 0 0 415.497 3.354 40 30 HGEBRN O=C(NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1)c1cscn1 ZINC000013265616 527467836 /nfs/dbraw/zinc/46/78/36/527467836.db2.gz VPZHFYKLWWPCQJ-UHFFFAOYSA-N 0 0 408.527 3.259 40 30 HGEBRN C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000408552268 557440898 /nfs/dbraw/zinc/44/08/98/557440898.db2.gz KXCIIQBELIXBMN-UHFFFAOYSA-N 0 0 415.298 3.475 40 30 HGEBRN CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C ZINC000004212840 557529120 /nfs/dbraw/zinc/52/91/20/557529120.db2.gz BSHYASCHOGHGHW-PIQRJGQMSA-N 0 0 418.505 3.446 40 30 in-man HGEBRN CCN(CC)c1ccc(/N=C(\C#N)C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1 ZINC000004235706 557530929 /nfs/dbraw/zinc/53/09/29/557530929.db2.gz LEWWYXBMZKDFDE-IVSOZVEDSA-N 0 0 402.454 3.383 40 30 HGEBRN C=CCOc1cccc(NC(=O)CN(c2ccccc2OCC)S(C)(=O)=O)c1 ZINC000408616194 557542339 /nfs/dbraw/zinc/54/23/39/557542339.db2.gz XBABTSSEIHRROO-UHFFFAOYSA-N 0 0 404.488 3.055 40 30 HGEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)c1 ZINC000408623823 557551304 /nfs/dbraw/zinc/55/13/04/557551304.db2.gz ZNWOJVZFIUDZBP-UHFFFAOYSA-N 0 0 404.488 3.055 40 30 HGEBRN CCOc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1I ZINC000408751447 557815692 /nfs/dbraw/zinc/81/56/92/557815692.db2.gz ZNFIPAZSYYSWSE-IUXPMGMMSA-N 0 0 412.187 3.439 40 30 HGEBRN COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C1C(=O)C[C@@H](C)CC1=N2 ZINC000022608582 558500999 /nfs/dbraw/zinc/50/09/99/558500999.db2.gz RAJRYKQYNJEOMY-BTDLBPIBSA-N 0 0 418.906 3.465 40 30 HGEBRN CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C ZINC000118918328 558545509 /nfs/dbraw/zinc/54/55/09/558545509.db2.gz YVPGZUWNVLRAKT-RFZYENFJSA-N 0 0 402.462 3.026 40 30 HGEBRN C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2ccc(OC)cc2)S(C)(=O)=O)c1 ZINC000220650237 558645907 /nfs/dbraw/zinc/64/59/07/558645907.db2.gz AWMGUJMBIPYHID-HXUWFJFHSA-N 0 0 418.515 3.443 40 30 HGEBRN COc1cccc([C@H](C#N)NCCCN[C@H](C#N)c2cccc(OC)c2OC)c1OC ZINC000017380437 558827293 /nfs/dbraw/zinc/82/72/93/558827293.db2.gz UJYAJZMBIFWDTP-KDURUIRLSA-N 0 0 424.501 3.120 40 30 HGEBRN C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1 ZINC000222882764 559069084 /nfs/dbraw/zinc/06/90/84/559069084.db2.gz XNDOFQDLEKTXKT-MRXNPFEDSA-N 0 0 414.477 3.105 40 30 HGEBRN Cc1nc(Nc2nc(C(=O)NC(C)(C)C)cs2)cc([C@@H]2CCCN(CC#N)C2)n1 ZINC000585294619 559129782 /nfs/dbraw/zinc/12/97/82/559129782.db2.gz SIIYJOBDJMFXNH-CQSZACIVSA-N 0 0 413.551 3.216 40 30 HGEBRN CCN1C(=O)[C@H]([C@@H](O)c2ccc(F)cc2)S/C1=N/c1ccc(C(=O)OC)cc1 ZINC000100298666 559133866 /nfs/dbraw/zinc/13/38/66/559133866.db2.gz FFUSQXIHLGOTCL-QUJGFWOXSA-N 0 0 402.447 3.297 40 30 HGEBRN COCCCN1C(=O)[C@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100975618 559142444 /nfs/dbraw/zinc/14/24/44/559142444.db2.gz ZMNWNKXRVCCFFH-NRTINQSCSA-N 0 0 404.513 3.085 40 30 HGEBRN Cc1cccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C ZINC000101310607 559145483 /nfs/dbraw/zinc/14/54/83/559145483.db2.gz KKZWFEOEJJNDSV-QZDOXPCSSA-N 0 0 414.552 3.148 40 30 HGEBRN Cc1cccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C ZINC000101310602 559145516 /nfs/dbraw/zinc/14/55/16/559145516.db2.gz KNKMQQAOBZJTDP-JDGZLABWSA-N 0 0 400.525 3.219 40 30 HGEBRN Cc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101312455 559145672 /nfs/dbraw/zinc/14/56/72/559145672.db2.gz YVMDHCCRUCNAMH-YTCPRFGJSA-N 0 0 414.552 3.229 40 30 HGEBRN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)c1ccccc1 ZINC000101313757 559145722 /nfs/dbraw/zinc/14/57/22/559145722.db2.gz NSCYQMJMULWTQX-MYCJLDDUSA-N 0 0 424.906 3.394 40 30 HGEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)c1ccccc1 ZINC000101313764 559145731 /nfs/dbraw/zinc/14/57/31/559145731.db2.gz NSCYQMJMULWTQX-WYTBLWCZSA-N 0 0 424.906 3.394 40 30 HGEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101317116 559146100 /nfs/dbraw/zinc/14/61/00/559146100.db2.gz UHQMCWKMCYSRSR-XTPAXOCXSA-N 0 0 408.589 3.459 40 30 HGEBRN COc1cc([C@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)ccc1O ZINC000102330240 559149836 /nfs/dbraw/zinc/14/98/36/559149836.db2.gz WNKCIWMDOKAAEA-GOSISDBHSA-N 0 0 422.485 3.039 40 30 HGEBRN O=c1[nH]c2ccc([N+](=O)[O-])cc2nc1C(=NNc1ccccc1)[C@H](O)c1ccco1 ZINC000104296356 559160121 /nfs/dbraw/zinc/16/01/21/559160121.db2.gz OJVZCQBOPJQJNB-FEQHDXENSA-N 0 0 405.370 3.386 40 30 HGEBRN O=C1CCCC(=O)C1C(c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)C1C(=O)CCCC1=O ZINC000105406025 559162758 /nfs/dbraw/zinc/16/27/58/559162758.db2.gz NEEWNGJBUOZWKT-KRWDZBQOSA-N 0 0 402.359 3.090 40 30 HGEBRN C=CCN(c1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1)S(C)(=O)=O ZINC000223923318 559187494 /nfs/dbraw/zinc/18/74/94/559187494.db2.gz NNYJIVXVQZUIFK-UHFFFAOYSA-N 0 0 408.907 3.101 40 30 HGEBRN C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(C)cc1 ZINC000224699853 559251571 /nfs/dbraw/zinc/25/15/71/559251571.db2.gz TVKVIRFAUYTIKG-UHFFFAOYSA-N 0 0 405.472 3.180 40 30 HGEBRN C=CCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224798295 559257666 /nfs/dbraw/zinc/25/76/66/559257666.db2.gz ZKNINKILHRKEML-UHFFFAOYSA-N 0 0 405.472 3.262 40 30 HGEBRN CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(I)cc1 ZINC000001049970 560555663 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HGEBRN CCOc1cc(C=NN2C(=O)CSC2=S)cc(Br)c1OCC ZINC000409328342 560709766 /nfs/dbraw/zinc/70/97/66/560709766.db2.gz SMCJNISDPUWKQS-APSNUPSMSA-N 0 0 403.323 3.441 40 30 HGEBRN N#CCOc1ccc(C=C2SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000409354352 560714302 /nfs/dbraw/zinc/71/43/02/560714302.db2.gz CUZJLIYOWWZWQJ-WQRHYEAKSA-N 0 0 423.406 3.416 40 30 HGEBRN O=C1c2ccccc2/C(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)C=C1Br ZINC000102628600 560818522 /nfs/dbraw/zinc/81/85/22/560818522.db2.gz RUWFSJFFYGLXEB-SDXDJHTJSA-N 0 0 421.228 3.248 40 30 HGEBRN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(C)cc2)cc1 ZINC000017082846 560862323 /nfs/dbraw/zinc/86/23/23/560862323.db2.gz MKDPWDQBZUDFFM-APWZRJJASA-N 0 0 404.466 3.479 40 30 HGEBRN C=CCOc1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)cc1 ZINC000059139677 568701650 /nfs/dbraw/zinc/70/16/50/568701650.db2.gz PGCYFBQDRZNWPD-UHFFFAOYSA-N 0 0 409.511 3.258 40 30 HGEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC ZINC000059139901 568701880 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416.543 3.438 40 30 HGEBRN C=CCS(=O)(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](CC)N3)CC1 ZINC000012181186 568993892 /nfs/dbraw/zinc/99/38/92/568993892.db2.gz DHECVFDCJXVMRS-UKRRQHHQSA-N 0 0 406.474 3.276 40 30 HGEBRN CCc1cc(=O)n2[n-]c([C@@H]3CC[N@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)cc2n1 ZINC000012276583 568994226 /nfs/dbraw/zinc/99/42/26/568994226.db2.gz JYTHVUSBAADDCI-LJQANCHMSA-N 0 0 404.514 3.109 40 30 HGEBRN CCc1c(C)nc2cc([C@@H]3CC[N@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)[n-]n2c1=O ZINC000012276384 568994281 /nfs/dbraw/zinc/99/42/81/568994281.db2.gz DGCASZRPZPLNPK-HXUWFJFHSA-N 0 0 418.541 3.418 40 30 HGEBRN C=CCN1CCN(C(=O)CCOC)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000019593179 569018115 /nfs/dbraw/zinc/01/81/15/569018115.db2.gz DHHWSNPYSODBRU-HSZRJFAPSA-N 0 0 406.526 3.406 40 30 HGEBRN CC(C)=NN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2CCCCC2)cc1 ZINC000575424216 569026481 /nfs/dbraw/zinc/02/64/81/569026481.db2.gz TUDWOVOZOIFRFO-GOSISDBHSA-N 0 0 412.577 3.308 40 30 HGEBRN C=CCNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(SC)cc1 ZINC000113937390 569027740 /nfs/dbraw/zinc/02/77/40/569027740.db2.gz GKPGKILNFREXFA-UHFFFAOYSA-N 0 0 420.556 3.305 40 30 HGEBRN CCOc1ccc(C(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1 ZINC000035311345 569030809 /nfs/dbraw/zinc/03/08/09/569030809.db2.gz USPHDSCPPOVAMJ-UHFFFAOYSA-N 0 0 418.453 3.466 40 30 HGEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(C#N)CO)cc1 ZINC000225644095 569033042 /nfs/dbraw/zinc/03/30/42/569033042.db2.gz CGOCPOQNRPWDFA-KZNAEPCWSA-N 0 0 406.301 3.200 40 30 HGEBRN N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1cc(=O)[nH]c(=O)[nH]1 ZINC000006548688 569064697 /nfs/dbraw/zinc/06/46/97/569064697.db2.gz VNQCPCQCUURIAR-UHFFFAOYSA-N 0 0 404.373 3.308 40 30 HGEBRN COc1ccc(/C=N\OCC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1OCc1ccccc1 ZINC000138583636 569141709 /nfs/dbraw/zinc/14/17/09/569141709.db2.gz GZRJFEAKIDFXOE-RDDUCBOVSA-N 0 0 412.486 3.261 40 30 HGEBRN C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCCC4)o3)cc2)C1 ZINC000036627846 569211182 /nfs/dbraw/zinc/21/11/82/569211182.db2.gz NNQZGIAWIVSDTD-HNNXBMFYSA-N 0 0 400.504 3.234 40 30 HGEBRN C=CCNC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000006840943 569334722 /nfs/dbraw/zinc/33/47/22/569334722.db2.gz FLFJNWKUEOJKHK-UHFFFAOYSA-N 0 0 400.544 3.413 40 30 HGEBRN CN1C(=O)C(=Cc2cc(Cl)ccc2OCc2ccc(C#N)cc2)C(=O)N(C)C1=O ZINC000409139435 569386594 /nfs/dbraw/zinc/38/65/94/569386594.db2.gz DMPQCMLVCYBWOL-UHFFFAOYSA-N 0 0 409.829 3.224 40 30 HGEBRN CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)N(C)CC#N)[C@@H](CC)C2)c1 ZINC000005414915 291234523 /nfs/dbraw/zinc/23/45/23/291234523.db2.gz AIJJJJGLAUVJDW-IRXDYDNUSA-N 0 0 414.506 3.115 40 30 biogenic,in-vitro HGEBRN C/C(=N\OCC(=O)OCc1cc2c(c(Cl)c1)OCO2)c1ccc2c(c1)OCO2 ZINC000021978152 518472603 /nfs/dbraw/zinc/47/26/03/518472603.db2.gz WMUQHUOMXHGCRD-SRZZPIQSSA-N 0 0 405.790 3.281 40 30 HGEBRN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 ZINC000032639118 518551151 /nfs/dbraw/zinc/55/11/51/518551151.db2.gz AODZHPWFZQBJNL-UURQHJBYSA-N 0 0 404.916 3.127 40 30 HGEBRN C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 ZINC000001378533 518741039 /nfs/dbraw/zinc/74/10/39/518741039.db2.gz KHOGWJIVNPIOCU-GOSISDBHSA-N 0 0 402.495 3.496 40 30 HGEBRN C=CCN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225084530 518802712 /nfs/dbraw/zinc/80/27/12/518802712.db2.gz AQBZUENTWWHIOA-UHFFFAOYSA-N 0 0 404.444 3.380 40 30 HGEBRN CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000118933233 519757782 /nfs/dbraw/zinc/75/77/82/519757782.db2.gz YRFXGQHBPBMFHW-NILQMCQGSA-N 0 0 418.505 3.494 40 30 HGEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl ZINC000032639216 519860990 /nfs/dbraw/zinc/86/09/90/519860990.db2.gz FSNZTWNPIUJYTJ-INGRWJPNSA-N 0 0 407.344 3.395 40 30 HGEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1 ZINC000035898397 520209047 /nfs/dbraw/zinc/20/90/47/520209047.db2.gz ZZBMTCCXPKTQKJ-XNPNBVRTSA-N 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HGEBRN C=CCOc1cccc(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1 ZINC000224270478 559223359 /nfs/dbraw/zinc/22/33/59/559223359.db2.gz MHMQTNCYYQFZCI-HNNXBMFYSA-N 0 0 404.488 3.053 40 30 HGEBRN C=CCN(c1ccc(C(=O)NCCCOCC)cc1)S(=O)(=O)c1ccccc1 ZINC000224373856 559229782 /nfs/dbraw/zinc/22/97/82/559229782.db2.gz OUFHSAPYEODGMC-UHFFFAOYSA-N 0 0 402.516 3.224 40 30 HGEBRN C=CCN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000224897745 559261275 /nfs/dbraw/zinc/26/12/75/559261275.db2.gz KBCOUBGDTQHYPN-UHFFFAOYSA-N 0 0 402.472 3.121 40 30 HGEBRN C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2ccccc2F)cc1 ZINC000225922479 559272484 /nfs/dbraw/zinc/27/24/84/559272484.db2.gz LSABFGPLIDAYHB-UHFFFAOYSA-N 0 0 406.479 3.227 40 30 HGEBRN COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 ZINC000000902788 560544527 /nfs/dbraw/zinc/54/45/27/560544527.db2.gz PXQAOWZCQDDJMW-NRFANRHFSA-N 0 0 411.454 3.240 40 30 HGEBRN CC1=C/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O ZINC000005416242 560627283 /nfs/dbraw/zinc/62/72/83/560627283.db2.gz GXDMVUXXQWPASS-HOYXAZDOSA-N 0 0 411.370 3.373 40 30 HGEBRN CC1=C/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O ZINC000005416240 560627297 /nfs/dbraw/zinc/62/72/97/560627297.db2.gz GXDMVUXXQWPASS-VEUILBBCSA-N 0 0 411.370 3.373 40 30 HGEBRN COC(=O)COc1ccc(Br)cc1C=NNc1ccc([N+](=O)[O-])cc1 ZINC000408910896 560653245 /nfs/dbraw/zinc/65/32/45/560653245.db2.gz LVBFGSLNRUOHLL-NVMNQCDNSA-N 0 0 408.208 3.355 40 30 HGEBRN C=CCN1C(=O)C(=Cc2ccc(Sc3nc4cc(C)ccc4[nH]3)o2)C(=O)NC1=S ZINC000408960310 560657865 /nfs/dbraw/zinc/65/78/65/560657865.db2.gz DPJRQURWMSEGPY-JLHYYAGUSA-N 0 0 424.507 3.428 40 30 HGEBRN C#CCOc1c(Br)cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1OCC ZINC000409033358 560668494 /nfs/dbraw/zinc/66/84/94/560668494.db2.gz LBXHIPDNYCIIIY-UVTDQMKNSA-N 0 0 423.332 3.280 40 30 HGEBRN C#CCOc1ccc(/C=C2/SC(=O)N(CC)C2=O)cc1I ZINC000409068913 560672642 /nfs/dbraw/zinc/67/26/42/560672642.db2.gz 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C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OC ZINC000106701774 560745457 /nfs/dbraw/zinc/74/54/57/560745457.db2.gz XJAIPZYCCOBNCZ-UYRXBGFRSA-N 0 0 422.462 3.382 40 30 HGEBRN CS(=O)(=O)N(CCCC(=O)Nc1ccc(CC#N)cc1)c1ccc(F)c(F)c1 ZINC000222677457 568523386 /nfs/dbraw/zinc/52/33/86/568523386.db2.gz NWSVKBSLSYSJJQ-UHFFFAOYSA-N 0 0 407.442 3.216 40 30 HGEBRN Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=S)NC[C@H]4CCCO4)CC3)nc2c1 ZINC000020151293 568590463 /nfs/dbraw/zinc/59/04/63/568590463.db2.gz IOCQFWORHVMMRQ-LJQANCHMSA-N 0 0 423.586 3.289 40 30 HGEBRN Cc1nc(C(C#N)(C#N)CC(=O)c2ccc(O)c(O)c2)c(C#N)c2c1CC[C@@H](C)C2 ZINC000095117574 568596475 /nfs/dbraw/zinc/59/64/75/568596475.db2.gz PELHDYYMPVLPOE-CYBMUJFWSA-N 0 0 400.438 3.356 40 30 HGEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)[C@H](C)CC)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000226814989 568697657 /nfs/dbraw/zinc/69/76/57/568697657.db2.gz FEWZRKZTZGBVPO-XMGBCVDJSA-N 0 0 408.589 3.459 40 30 HGEBRN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1 ZINC000000852722 568712635 /nfs/dbraw/zinc/71/26/35/568712635.db2.gz BOSMWBOGNOQZOO-FGEXJBCWSA-N 0 0 409.441 3.445 40 30 HGEBRN CN(C)c1ncc(CN2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cn1 ZINC000585293859 568746592 /nfs/dbraw/zinc/74/65/92/568746592.db2.gz BDTQPUUAQJEUMO-HXUWFJFHSA-N 0 0 400.490 3.285 40 30 HGEBRN N#Cc1c(NC(=O)/C=C/C(=O)NCc2ccc3c(c2)OCO3)sc2c1CCCC2 ZINC000261526984 568821149 /nfs/dbraw/zinc/82/11/49/568821149.db2.gz SWUWTKNZEQYPAB-BQYQJAHWSA-N 0 0 409.467 3.038 40 30 HGEBRN CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218673343 568910797 /nfs/dbraw/zinc/91/07/97/568910797.db2.gz PUPLKRKVLGDDLW-WFXMLNOXSA-N 0 0 419.474 3.228 40 30 HGEBRN CC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000077292659 568924201 /nfs/dbraw/zinc/92/42/01/568924201.db2.gz VLHRIOASVODQEX-WLDNQIQOSA-N 0 0 418.505 3.208 40 30 in-vitro HGEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218437432 568932375 /nfs/dbraw/zinc/93/23/75/568932375.db2.gz GQGDSDUAAHEZHO-JENIJYKNSA-N 0 0 407.850 3.492 40 30 HGEBRN CCOC(=O)COc1cc(Cl)c(/C=C2/C(C)=NN(CCC#N)C2=O)cc1OCC ZINC000005871900 568935914 /nfs/dbraw/zinc/93/59/14/568935914.db2.gz MWVUPPWHPIVBAU-DHDCSXOGSA-N 0 0 419.865 3.196 40 30 HGEBRN CCc1cc(C(=O)NC2(C#Cc3cncc(C(=O)N4CCCC4)c3)CCCCC2)no1 ZINC000019522673 569018212 /nfs/dbraw/zinc/01/82/12/569018212.db2.gz NRBHZYXQIGUPNE-UHFFFAOYSA-N 0 0 420.513 3.352 40 30 HGEBRN C=CCN1CCN(C(=O)COC)C[C@H](Cc2ccccc2-c2cccc(F)c2)C1=O ZINC000019592855 569018223 /nfs/dbraw/zinc/01/82/23/569018223.db2.gz ZGEATZXBJYLVDQ-FQEVSTJZSA-N 0 0 410.489 3.155 40 30 HGEBRN N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=O)NC2CCCCC2)CC1)OCO3 ZINC000035292176 569025434 /nfs/dbraw/zinc/02/54/34/569025434.db2.gz ALPZIZIXZGMFTB-UHFFFAOYSA-N 0 0 421.501 3.390 40 30 HGEBRN C=CCN1Cc2sc(C(=O)NC[C@H](C)CC)nc2-c2ccccc2S1(=O)=O ZINC000306127799 569027389 /nfs/dbraw/zinc/02/73/89/569027389.db2.gz GIBJAZNZRCLWPF-CYBMUJFWSA-N 0 0 405.545 3.276 40 30 HGEBRN C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)c1 ZINC000007361420 569337292 /nfs/dbraw/zinc/33/72/92/569337292.db2.gz YXOOPOSWBWGOME-UHFFFAOYSA-N 0 0 416.499 3.297 40 30 HGEBRN CCCc1nnc(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C#N)n1CC ZINC000007605278 569337916 /nfs/dbraw/zinc/33/79/16/569337916.db2.gz KQHAWGRXJUIWIF-UHFFFAOYSA-N 0 0 421.548 3.400 40 30 HGEBRN C=CCNC(=S)N/N=C/c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000008107532 569339573 /nfs/dbraw/zinc/33/95/73/569339573.db2.gz SBSCBTAIEAZPLA-CIAFOILYSA-N 0 0 400.460 3.166 40 30 HGEBRN COCc1c(Br)c(C)n(CC(=O)Nc2ccc(C)cc2C)c(=O)c1C#N ZINC000409371579 569387106 /nfs/dbraw/zinc/38/71/06/569387106.db2.gz ICMQYKQGTZCNBU-UHFFFAOYSA-N 0 0 418.291 3.193 40 30 HGEBRN C=CCOc1ccc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[n-]c(SC)n[n+]32)cc1 ZINC000261362830 569413580 /nfs/dbraw/zinc/41/35/80/569413580.db2.gz MPELCOJVMKYIDO-NRFANRHFSA-O 0 0 421.502 3.337 40 30 HGEBRN COCc1ccc(CN2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294466 571307610 /nfs/dbraw/zinc/30/76/10/571307610.db2.gz RSLXYTKJBVHOTG-NRFANRHFSA-N 0 0 404.474 3.953 40 30 HGEBRN COCCNc1ncccc1-c1noc([C@@H]2CCCN2Cc2cccc(C#N)c2)n1 ZINC000035424861 291237105 /nfs/dbraw/zinc/23/71/05/291237105.db2.gz JWJVBNHCBGBWCL-IBGZPJMESA-N 0 0 404.474 3.399 40 30 biogenic,in-vitro HGEBRN Cc1ccc(C(C)N=Nc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1[N+](=O)[O-] ZINC000040161347 518452589 /nfs/dbraw/zinc/45/25/89/518452589.db2.gz YBCHXOZLOZCATP-QNGOZBTKSA-N 0 0 417.491 3.309 40 30 HGEBRN C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[nH]c(=O)c32)cc1 ZINC000022610091 518646952 /nfs/dbraw/zinc/64/69/52/518646952.db2.gz SBLHGEMEBLAOSS-QGZVFWFLSA-N 0 0 421.501 3.104 40 30 HGEBRN C=CCN(Cc1ccc(C(=O)NCc2ccccn2)cc1)S(=O)(=O)c1ccccc1 ZINC000224471280 518777826 /nfs/dbraw/zinc/77/78/26/518777826.db2.gz IKIOTUUUGIWBHD-UHFFFAOYSA-N 0 0 421.522 3.389 40 30 HGEBRN CC(C)(C)c1ccc(CN2C3=C4C(O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]2C=CC3=O)cc1 ZINC000055236620 519029745 /nfs/dbraw/zinc/02/97/45/519029745.db2.gz BAOFZQRNJJVDHZ-FCJDFRRUSA-N 0 0 414.505 3.482 40 30 HGEBRN C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c1 ZINC000220454499 519055190 /nfs/dbraw/zinc/05/51/90/519055190.db2.gz QSGTXOKXRINRIP-CYBMUJFWSA-N 0 0 410.442 3.323 40 30 HGEBRN C=CCn1c(Cc2ccc(Cl)cc2)nnc1[S@@](=O)CC(=O)Nc1ccccc1 ZINC000035683087 519191452 /nfs/dbraw/zinc/19/14/52/519191452.db2.gz HJKCELSFWPPMOG-MUUNZHRXSA-N 0 0 414.918 3.455 40 30 HGEBRN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 ZINC000032639162 519571233 /nfs/dbraw/zinc/57/12/33/519571233.db2.gz WLCMRIRKILSRSS-MHXCMXBESA-N 0 0 404.916 3.127 40 30 HGEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 ZINC000032639124 519904623 /nfs/dbraw/zinc/90/46/23/519904623.db2.gz RAALAXABLWHJJV-VTNSMKTPSA-N 0 0 404.916 3.271 40 30 HGEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000032635296 519904798 /nfs/dbraw/zinc/90/47/98/519904798.db2.gz ZIGAWRSTZJBBLP-MHXCMXBESA-N 0 0 404.916 3.271 40 30 HGEBRN CCOc1ccc(C=C2NC(=S)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)cc1 ZINC000035263215 520848406 /nfs/dbraw/zinc/84/84/06/520848406.db2.gz WOXYIOOGPNCFDA-YJOMNHNESA-N 0 0 420.446 3.240 40 30 HGEBRN COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccccc2OC)cc1OC ZINC000000902793 523944016 /nfs/dbraw/zinc/94/40/16/523944016.db2.gz RKJYFCLGVBFNHA-NRFANRHFSA-N 0 0 411.454 3.240 40 30 HGEBRN Cc1cccc(C)c1N1C(=NC(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101309873 524266333 /nfs/dbraw/zinc/26/63/33/524266333.db2.gz OEKLWDHOWOPVBZ-IPCNLGOESA-N 0 0 414.552 3.148 40 30 HGEBRN Cc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101312453 524532319 /nfs/dbraw/zinc/53/23/19/524532319.db2.gz YVMDHCCRUCNAMH-NJOYMBDGSA-N 0 0 414.552 3.229 40 30 HGEBRN Cc1c2c(cc3c1OCN(CCCN1CCOCC1)C3)C(=O)/C(=C/c1ccccc1)O2 ZINC000094156258 525933336 /nfs/dbraw/zinc/93/33/36/525933336.db2.gz BCNNTKRYQAVRKK-HMAPJEAMSA-N 0 0 420.509 3.485 40 30 HGEBRN NC(=S)N=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccccc1Cl ZINC000017211967 527106970 /nfs/dbraw/zinc/10/69/70/527106970.db2.gz XOPCLDNNUHWGRY-LJGKHRNASA-N 0 0 407.282 3.409 40 30 HGEBRN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccncc3)nc(N3CCCCC3)n2)cc1 ZINC000034868426 527369713 /nfs/dbraw/zinc/36/97/13/527369713.db2.gz JZFOBHOSYSVFRM-HMAPJEAMSA-N 0 0 419.449 3.355 40 30 HGEBRN Nc1nc(N2CCOCC2)nc2c1[C@@H](c1ccccc1Cl)C1=C(CCCC1=O)N2 ZINC000020635593 527557157 /nfs/dbraw/zinc/55/71/57/527557157.db2.gz PZJUDSOBVOQTBF-INIZCTEOSA-N 0 0 411.893 3.113 40 30 HGEBRN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)c1ccccc1 ZINC000032503933 527661735 /nfs/dbraw/zinc/66/17/35/527661735.db2.gz SUFFIQDEONDCSM-GFGLJSBJSA-N 0 0 420.943 3.251 40 30 HGEBRN Cc1c(/N=C2\SCC(=O)N2/N=C/c2ccc(C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000004567622 557568469 /nfs/dbraw/zinc/56/84/69/557568469.db2.gz IFEFYOINQLMXCX-KRLZMICPSA-N 0 0 419.510 3.390 40 30 HGEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)cc1 ZINC000408629540 557571402 /nfs/dbraw/zinc/57/14/02/557571402.db2.gz DAESFDQCNMRZEI-UHFFFAOYSA-N 0 0 404.488 3.055 40 30 HGEBRN COc1cc(Br)cc(CN=Nc2nncc(-c3ccccc3)n2)c1O ZINC000005915519 557680704 /nfs/dbraw/zinc/68/07/04/557680704.db2.gz ZJLBBWLNOIKFLH-DJKKODMXSA-N 0 0 400.236 3.461 40 30 HGEBRN CN(CCC#N)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 ZINC000012848112 558684780 /nfs/dbraw/zinc/68/47/80/558684780.db2.gz VUXROZUHGZLJGW-BLLLJJGKSA-N 0 0 421.379 3.258 40 30 HGEBRN C=CCN1C(=O)C[C@@H](c2ccccc2)C12CCN(C(=O)Cc1ccc(F)cn1)CC2 ZINC000585113184 559031102 /nfs/dbraw/zinc/03/11/02/559031102.db2.gz DWBXDTCTFLDNMX-NRFANRHFSA-N 0 0 407.489 3.327 40 30 HGEBRN C=CCSc1nnc(NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)s1 ZINC000223530437 559124314 /nfs/dbraw/zinc/12/43/14/559124314.db2.gz FZNJIADSNHHJID-UHFFFAOYSA-N 0 0 404.926 3.093 40 30 HGEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101303248 559144752 /nfs/dbraw/zinc/14/47/52/559144752.db2.gz UADHNVFKACQWFE-DBOZTHHTSA-N 0 0 400.953 3.296 40 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40 30 HGEBRN CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218672542 568910798 /nfs/dbraw/zinc/91/07/98/568910798.db2.gz NRZOWCCHSARESM-LVCYWYKZSA-N 0 0 419.474 3.228 40 30 HGEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccccc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000218052952 568924987 /nfs/dbraw/zinc/92/49/87/568924987.db2.gz VHOKFUOHKAMLTC-KNKQGSTJSA-N 0 0 415.511 3.397 40 30 HGEBRN COC(=O)CCCCCC[C@H]1[C@H](O)C[C@@H](O)[C@@H]1CC[C@H](O)C#Cc1ccccc1F ZINC000064859071 568938028 /nfs/dbraw/zinc/93/80/28/568938028.db2.gz JAQWSGFNEJJFEJ-SDHKCTLJSA-N 0 0 420.521 3.190 40 30 in-vitro HGEBRN N#Cc1c(N)nc(N)c2c1OC1=C(C(=O)CCC1)[C@@H]2c1cccc(Br)c1 ZINC000066088221 568940735 /nfs/dbraw/zinc/94/07/35/568940735.db2.gz UASAQVJTTCBZJM-AWEZNQCLSA-N 0 0 411.259 3.412 40 30 HGEBRN O=C(NC1(C#Cc2ccc(NC(=O)C3CC3)nc2)CCCCC1)c1cncc(O)c1 ZINC000012670818 568995838 /nfs/dbraw/zinc/99/58/38/568995838.db2.gz VMGWSDSNDQJKMS-UHFFFAOYSA-N 0 0 404.470 3.015 40 30 HGEBRN C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)cc1 ZINC000013681073 569000371 /nfs/dbraw/zinc/00/03/71/569000371.db2.gz HXWWGDJDQCEULZ-UHFFFAOYSA-N 0 0 404.488 3.199 40 30 HGEBRN C#CCN1c2ccc(Br)cc2[C@]2(NCCc3c4ccccc4[nH]c32)C1=O ZINC000013635303 569000559 /nfs/dbraw/zinc/00/05/59/569000559.db2.gz DYXLSWKUIRPJQL-OAQYLSRUSA-N 0 0 406.283 3.300 40 30 HGEBRN C=CCOc1ccc(/C=c2/sc3nc(/C=C/c4ccccc4)nn3c2=O)cc1OC ZINC000016807425 569005425 /nfs/dbraw/zinc/00/54/25/569005425.db2.gz XGKKXJJCKQXPFK-AEBQRUBISA-N 0 0 417.490 3.443 40 30 HGEBRN C=CCOc1ccccc1CN1CCN(c2ccccc2[C@@H](O)c2nccn2C)CC1 ZINC000019291352 569017827 /nfs/dbraw/zinc/01/78/27/569017827.db2.gz NEMXTKGSYOJBQM-XMMPIXPASA-N 0 0 418.541 3.389 40 30 HGEBRN C=CCN1CCN(C(=O)CCOC)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000019593178 569018182 /nfs/dbraw/zinc/01/81/82/569018182.db2.gz DHHWSNPYSODBRU-QHCPKHFHSA-N 0 0 406.526 3.406 40 30 HGEBRN C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1 ZINC000020460354 569018916 /nfs/dbraw/zinc/01/89/16/569018916.db2.gz FGTMAIJKLYQFLC-UHFFFAOYSA-N 0 0 402.472 3.188 40 30 HGEBRN CCOC(=O)CCCN(c1[nH]c(C)c(C)c1C#N)S(=O)(=O)c1ccc(C)cc1 ZINC000001640332 569031493 /nfs/dbraw/zinc/03/14/93/569031493.db2.gz YQBFDFOVLVXAKL-UHFFFAOYSA-N 0 0 403.504 3.350 40 30 HGEBRN CC(=O)Nc1ccc(N2C(=O)C[C@H](Sc3nc(C)c(C)c(C)c3C#N)C2=O)cc1 ZINC000108614081 569353646 /nfs/dbraw/zinc/35/36/46/569353646.db2.gz GEPJYBZYXCUGRR-SFHVURJKSA-N 0 0 408.483 3.261 40 30 HGEBRN Cc1ccc(C2=NN(C(=O)COc3ccc(C#N)cc3)[C@](O)(C(F)(F)F)C2)cc1 ZINC000408563169 569385790 /nfs/dbraw/zinc/38/57/90/569385790.db2.gz JFOMSWXWSWHZHW-LJQANCHMSA-N 0 0 403.360 3.133 40 30 HGEBRN CN1CCc2c(C#N)c(NC(=O)CSc3nnc(Cc4ccccc4)[nH]3)sc2C1 ZINC000408580211 569386022 /nfs/dbraw/zinc/38/60/22/569386022.db2.gz BFKHNFMGQBIXDT-UHFFFAOYSA-N 0 0 424.555 3.047 40 30 HGEBRN N#Cc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000409369323 569386984 /nfs/dbraw/zinc/38/69/84/569386984.db2.gz KXWDSCLECIHPSF-LQDNNDEMSA-N 0 0 421.412 3.343 40 30 HGEBRN COCc1cc(C)n(CC(=O)Nc2ccc(Br)cc2Cl)c(=O)c1C#N ZINC000409411911 569387224 /nfs/dbraw/zinc/38/72/24/569387224.db2.gz NKCAFLPQAOUSIY-UHFFFAOYSA-N 0 0 424.682 3.229 40 30 HGEBRN CCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000252516798 569388016 /nfs/dbraw/zinc/38/80/16/569388016.db2.gz WZFTZBJSZUIYCE-QWFCFKBJSA-N 0 0 419.886 3.361 40 30 HGEBRN C=CCOc1ccc(CN(C)Cn2nc3n(c2=S)c2ccccc2c(=O)n3C)cc1 ZINC000012521789 569401726 /nfs/dbraw/zinc/40/17/26/569401726.db2.gz CNADQMZBPCKLRC-UHFFFAOYSA-N 0 0 421.526 3.371 40 30 HGEBRN Cc1nc2sccn2c1CN1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585294978 571309932 /nfs/dbraw/zinc/30/99/32/571309932.db2.gz XDKZVSDZBZJKSQ-SFHVURJKSA-N 0 0 416.514 3.842 40 30 HGEBRN CN1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccc(F)cc2)no1 ZINC000012529988 291235682 /nfs/dbraw/zinc/23/56/82/291235682.db2.gz LWCPUCFPCYBHCI-ROUUACIJSA-N 0 0 406.421 3.314 40 30 biogenic,in-vitro HGEBRN N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)CC2=O)cc1 ZINC000001487293 132246986 /nfs/dbraw/zinc/24/69/86/132246986.db2.gz WZMXYZAFOUYBRH-UHFFFAOYSA-N 0 0 405.889 3.305 40 30 HGEBRN C/C(=N/OCC(=O)OCc1cc2c(c(Cl)c1)OCO2)c1ccc2c(c1)OCO2 ZINC000048236084 518454565 /nfs/dbraw/zinc/45/45/65/518454565.db2.gz WMUQHUOMXHGCRD-NHDPSOOVSA-N 0 0 405.790 3.281 40 30 HGEBRN C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224761025 518808894 /nfs/dbraw/zinc/80/88/94/518808894.db2.gz XYTIQXCPDYPOLM-UHFFFAOYSA-N 0 0 404.444 3.461 40 30 HGEBRN C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000224902036 518810605 /nfs/dbraw/zinc/81/06/05/518810605.db2.gz RIBWQTCHJPGKPV-UHFFFAOYSA-N 0 0 422.890 3.466 40 30 HGEBRN C=CCn1c(Cc2ccc(Cl)cc2)nnc1[S@](=O)CC(=O)Nc1ccccc1 ZINC000035683088 519192499 /nfs/dbraw/zinc/19/24/99/519192499.db2.gz HJKCELSFWPPMOG-NDEPHWFRSA-N 0 0 414.918 3.455 40 30 HGEBRN C=CCn1c2cc(C)oc2c2cnn(CC(=O)N(Cc3ccncc3)C3CC3)c(=O)c21 ZINC000072335371 519260759 /nfs/dbraw/zinc/26/07/59/519260759.db2.gz RXWAYCDBWIZNPY-UHFFFAOYSA-N 0 0 417.469 3.025 40 30 HGEBRN CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000101303858 519448305 /nfs/dbraw/zinc/44/83/05/519448305.db2.gz MCEMUTMMEUGTIR-UOCPZWJTSA-N 0 0 407.344 3.251 40 30 HGEBRN CC(=O)Nc1ccc(C#CC2(NC(=O)Cc3ccc4c(c3)OCO4)CCCCC2)cn1 ZINC000012144117 519709332 /nfs/dbraw/zinc/70/93/32/519709332.db2.gz OWHUWWUQIJXKLM-UHFFFAOYSA-N 0 0 419.481 3.182 40 30 HGEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000032634668 519861064 /nfs/dbraw/zinc/86/10/64/519861064.db2.gz UVSZOUCAZNPFDL-INGRWJPNSA-N 0 0 407.344 3.395 40 30 HGEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1C ZINC000032508475 519861577 /nfs/dbraw/zinc/86/15/77/519861577.db2.gz DTMJXTQKKWJNNM-CQOSDQHZSA-N 0 0 423.604 3.243 40 30 HGEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccs1 ZINC000033936486 520211050 /nfs/dbraw/zinc/21/10/50/520211050.db2.gz HMMWGANUGLDPOE-DJCROIMJSA-N 0 0 403.500 3.314 40 30 HGEBRN CCOc1ccc(/C=C2/S/C(=N\C)N(C)C2=O)cc1I ZINC000015013522 520848986 /nfs/dbraw/zinc/84/89/86/520848986.db2.gz CPDJRJABMXMGHD-HFVHOCQTSA-N 0 0 402.257 3.222 40 30 HGEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2)cc1 ZINC000032506886 524243288 /nfs/dbraw/zinc/24/32/88/524243288.db2.gz ZQQBQUCBIDYJNL-NJOYMBDGSA-N 0 0 414.552 3.148 40 30 HGEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C)c1 ZINC000032506685 524336257 /nfs/dbraw/zinc/33/62/57/524336257.db2.gz KEQLYVIOOXTIBW-YTCPRFGJSA-N 0 0 414.552 3.148 40 30 HGEBRN Cc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F ZINC000101314562 524915894 /nfs/dbraw/zinc/91/58/94/524915894.db2.gz OUBLMEJXIMNZJH-JROKQLJMSA-N 0 0 404.488 3.049 40 30 HGEBRN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)C1CC1 ZINC000101314440 527661827 /nfs/dbraw/zinc/66/18/27/527661827.db2.gz RVIPPBSZYFCKID-WBWGMUNBSA-N 0 0 405.328 3.005 40 30 HGEBRN COc1ccc(CCNC(=O)C(C#N)c2nc3ccccc3nc2Cl)cc1OC ZINC000003260560 557465315 /nfs/dbraw/zinc/46/53/15/557465315.db2.gz WBLBTVMBFMYPJV-AWEZNQCLSA-N 0 0 410.861 3.266 40 30 HGEBRN COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(OC)c1 ZINC000004904295 557611657 /nfs/dbraw/zinc/61/16/57/557611657.db2.gz SJRFITOCEVPAJN-CYBMUJFWSA-N 0 0 410.517 3.454 40 30 HGEBRN CC(=O)Nc1ccc(/N=C2/c3cc(Br)ccc3N(C(C)=O)C2=O)cc1 ZINC000005378338 557649697 /nfs/dbraw/zinc/64/96/97/557649697.db2.gz JQJYIFGXTUOYNM-FXBPSFAMSA-N 0 0 400.232 3.421 40 30 HGEBRN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccco3)ccc2O1 ZINC000005490185 557657242 /nfs/dbraw/zinc/65/72/42/557657242.db2.gz NRJXBYNNCBGZQJ-ZSOFBXJNSA-N 0 0 409.438 3.360 40 30 HGEBRN C=CCOc1ccc(/C=C2/S/C(=N\C)N(C)C2=O)cc1I ZINC000005829908 557676642 /nfs/dbraw/zinc/67/66/42/557676642.db2.gz LVDFOTFIJJRQPM-UYVUBNSVSA-N 0 0 414.268 3.388 40 30 HGEBRN O=[N+]([O-])c1cccc(-c2ccc(CN=Nc3ncc(F)c(N4CCOCC4)n3)o2)c1 ZINC000408729983 557785540 /nfs/dbraw/zinc/78/55/40/557785540.db2.gz MJEXRNSJDRCESQ-JJFYIABZSA-N 0 0 412.381 3.067 40 30 HGEBRN COc1ccc(CCN2C(=O)[C@H](CC(N)=O)S/C2=N\c2ccc(Cl)cc2)cc1 ZINC000020248467 558351601 /nfs/dbraw/zinc/35/16/01/558351601.db2.gz QZJDGRXPJAEPGB-DVCONVQISA-N 0 0 417.918 3.398 40 30 HGEBRN NC(=O)CC1S/C(=N\c2ccc(Cl)cc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000020457398 558370737 /nfs/dbraw/zinc/37/07/37/558370737.db2.gz VUAFPNBAVLVSNW-BWORXHKJSA-N 0 0 417.874 3.076 40 30 HGEBRN Cc1ccc(SC=C(O)NC(=NCCc2cnc[nH]2)Nc2nc(C)cc(C)n2)cc1 ZINC000014729878 558665026 /nfs/dbraw/zinc/66/50/26/558665026.db2.gz GIDSJUASGFRILZ-UHFFFAOYSA-N 0 0 423.546 3.044 40 30 HGEBRN O=C(C=C(NO)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)N1CCCC1 ZINC000018029341 558829775 /nfs/dbraw/zinc/82/97/75/558829775.db2.gz HKGIZJVOHRVLCE-UHFFFAOYSA-N 0 0 408.833 3.445 40 30 HGEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1C ZINC000245228955 558943942 /nfs/dbraw/zinc/94/39/42/558943942.db2.gz JUQRIOPQBWRCAA-BKZAWUFUSA-N 0 0 400.953 3.296 40 30 HGEBRN Cc1nc(NC(=O)CN2CCC(Oc3ccccc3F)CC2)sc1C(=O)N(C)C ZINC000019656832 558949306 /nfs/dbraw/zinc/94/93/06/558949306.db2.gz DBQIRRDLVZTVCQ-UHFFFAOYSA-N 0 0 420.510 3.424 40 30 HGEBRN Cc1nc(NC(=O)CN2CCC(Oc3ccc(F)cc3)CC2)sc1C(=O)N(C)C ZINC000019656808 558949469 /nfs/dbraw/zinc/94/94/69/558949469.db2.gz MDTVYRRQKNKVCJ-UHFFFAOYSA-N 0 0 420.510 3.424 40 30 HGEBRN COc1ccccc1N1CCN(CC(=O)Nc2nnc(C3CCC3)s2)[C@@H](C)C1=O ZINC000019658422 558950530 /nfs/dbraw/zinc/95/05/30/558950530.db2.gz YIMJDMSGKDZLOI-ZDUSSCGKSA-N 0 0 415.519 3.140 40 30 HGEBRN Cc1nc(Nc2nc(C(=O)NC(C)(C)C)cs2)cc([C@H]2CCCN(CC#N)C2)n1 ZINC000585294618 559129773 /nfs/dbraw/zinc/12/97/73/559129773.db2.gz SIIYJOBDJMFXNH-AWEZNQCLSA-N 0 0 413.551 3.216 40 30 HGEBRN COc1cccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313432 559145721 /nfs/dbraw/zinc/14/57/21/559145721.db2.gz NKXPPEADFFCRSU-ZYGCFWSJSA-N 0 0 422.572 3.267 40 30 HGEBRN COc1cccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313435 559145729 /nfs/dbraw/zinc/14/57/29/559145729.db2.gz NKXPPEADFFCRSU-XJUSPUEMSA-N 0 0 422.572 3.267 40 30 HGEBRN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl ZINC000101315946 559146043 /nfs/dbraw/zinc/14/60/43/559146043.db2.gz PYRMGAMDBUDISL-INGRWJPNSA-N 0 0 407.344 3.251 40 30 HGEBRN Cc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000101318054 559146306 /nfs/dbraw/zinc/14/63/06/559146306.db2.gz UZSOSKUMFLYYIG-ZYGCFWSJSA-N 0 0 400.525 3.219 40 30 HGEBRN CCCCCCCCn1c(CN2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000101462443 559147055 /nfs/dbraw/zinc/14/70/55/559147055.db2.gz NKVQJMIWTQNCDK-UHFFFAOYSA-N 0 0 403.571 3.026 40 30 HGEBRN NC(=S)N=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccccc1Cl ZINC000102979357 559153978 /nfs/dbraw/zinc/15/39/78/559153978.db2.gz XOPCLDNNUHWGRY-KSJDGYIASA-N 0 0 407.282 3.409 40 30 HGEBRN C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1 ZINC000223884765 559185599 /nfs/dbraw/zinc/18/55/99/559185599.db2.gz HMKZFAZHZMUSKE-UHFFFAOYSA-N 0 0 400.500 3.199 40 30 HGEBRN C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225039160 559268569 /nfs/dbraw/zinc/26/85/69/559268569.db2.gz TWZGQWORESLNGN-UHFFFAOYSA-N 0 0 404.444 3.461 40 30 HGEBRN C=CCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCCCCC2)n1 ZINC000225925555 559272584 /nfs/dbraw/zinc/27/25/84/559272584.db2.gz AWIRWZNAONHOOE-UHFFFAOYSA-N 0 0 401.565 3.271 40 30 HGEBRN COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000000795060 559279779 /nfs/dbraw/zinc/27/97/79/559279779.db2.gz PSSXCQKMTIDQLE-KUHUBIRLSA-N 0 0 413.426 3.054 40 30 HGEBRN C=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@H](Cc4ccccc4)C(=O)N3[C@@H]1Nc1ccccc12 ZINC000015218325 560229593 /nfs/dbraw/zinc/22/95/93/560229593.db2.gz KAEZOXVVNQPLKP-FKCCAMBISA-N 0 0 401.510 3.230 40 30 biogenic,in-vitro HGEBRN COc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1 ZINC000001354653 560577277 /nfs/dbraw/zinc/57/72/77/560577277.db2.gz JTRSZTTZHHUDRX-UHFFFAOYSA-N 0 0 404.451 3.192 40 30 aggregator HGEBRN COC(=O)c1ccc(COc2ccc(/C=N/NC(=S)NC(C)C)cc2OC)cc1 ZINC000003283972 560591548 /nfs/dbraw/zinc/59/15/48/560591548.db2.gz SWIFINLDUJCUMX-WSDLNYQXSA-N 0 0 415.515 3.267 40 30 HGEBRN CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccccc3)o2)cc1 ZINC000408769598 560638935 /nfs/dbraw/zinc/63/89/35/560638935.db2.gz WLKNEWOUPIEINI-ZVHZXABRSA-N 0 0 419.437 3.462 40 30 HGEBRN C#CCOc1cc(Br)c(/C=C2/S/C(=N/C)N(C)C2=O)cc1OCC ZINC000408929067 560655298 /nfs/dbraw/zinc/65/52/98/560655298.db2.gz GUGSRJIBHGPAQB-NGCQHBKASA-N 0 0 409.305 3.392 40 30 HGEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCC#N ZINC000408983776 560661016 /nfs/dbraw/zinc/66/10/16/560661016.db2.gz CMIGOESHLJJONP-FQEVSTJZSA-N 0 0 406.442 3.254 40 30 HGEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC)c(OCC)c2)C1=O ZINC000409081548 560673836 /nfs/dbraw/zinc/67/38/36/560673836.db2.gz PWWTYESINQYWPZ-VBKFSLOCSA-N 0 0 419.499 3.442 40 30 HGEBRN O=C(Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21)NC[C@H]1CCCO1 ZINC000409136801 560682562 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ZINC000019015956 569017617 /nfs/dbraw/zinc/01/76/17/569017617.db2.gz WPPFLTSLPDSQGS-RUZDIDTESA-N 0 0 422.500 3.345 40 30 HGEBRN N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)c1c(F)cccc1F)OCO3 ZINC000035311329 569030808 /nfs/dbraw/zinc/03/08/08/569030808.db2.gz TXYWQQPSFQUUQC-UHFFFAOYSA-N 0 0 410.380 3.345 40 30 HGEBRN C=CCNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)[C@@H]2C[C@H]2C)CC1 ZINC000257331204 569059131 /nfs/dbraw/zinc/05/91/31/569059131.db2.gz XRUOWMSUIGEUKE-XMSQKQJNSA-N 0 0 418.541 3.253 40 30 HGEBRN COc1cc(C=NN2C(=S)N=NC2c2ccc(C)cc2)cc(OC)c1OC(C)=O ZINC000253616991 569318538 /nfs/dbraw/zinc/31/85/38/569318538.db2.gz NRJWKPUCUCEQGC-UHFFFAOYSA-N 0 0 412.471 3.367 40 30 HGEBRN COc1cc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1OC(C)=O ZINC000012379977 569326639 /nfs/dbraw/zinc/32/66/39/569326639.db2.gz KJZCMNXSWHYZJQ-UCQKPKSFSA-N 0 0 417.893 3.439 40 30 HGEBRN CS(=O)(=O)N/N=C/c1cc([N+](=O)[O-])ccc1Sc1cccc2cccnc21 ZINC000059488625 569352413 /nfs/dbraw/zinc/35/24/13/569352413.db2.gz BVAFIDRPIGOOPS-YBFXNURJSA-N 0 0 402.457 3.177 40 30 HGEBRN COc1ccc2c(c1)O[C@@H](C)C/C2=N/OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000010001467 569362230 /nfs/dbraw/zinc/36/22/30/569362230.db2.gz DKHZUBDMTRLVKB-YWYLPVMWSA-N 0 0 401.331 3.244 40 30 HGEBRN CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cn(CC(N)=O)c4ccccc34)S2)cc1 ZINC000107585157 569362837 /nfs/dbraw/zinc/36/28/37/569362837.db2.gz QSCXSEYBIUNILV-ODLFYWEKSA-N 0 0 420.494 3.417 40 30 HGEBRN CC(=O)Nc1ccc(/N=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1 ZINC000144364666 569363111 /nfs/dbraw/zinc/36/31/11/569363111.db2.gz QQDMFXPLWNVBOG-YDZHTSKRSA-N 0 0 410.499 3.451 40 30 HGEBRN CC1=NN(C(=O)COc2ccccc2C#N)[C@](O)(c2ccc(Br)cc2)C1 ZINC000408564357 569385815 /nfs/dbraw/zinc/38/58/15/569385815.db2.gz ZGGYKORYWMWTEW-LJQANCHMSA-N 0 0 414.259 3.153 40 30 HGEBRN Cc1nnc(N=NCc2cc(Cl)ccc2OCc2c(F)cccc2Cl)n1N ZINC000408973784 571310190 /nfs/dbraw/zinc/31/01/90/571310190.db2.gz BPWROFDALVTCEX-UYOCIXKTSA-N 0 0 409.252 3.771 40 30 HGEBRN C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 ZINC000225536201 519039777 /nfs/dbraw/zinc/03/97/77/519039777.db2.gz XDWKOHBTRGWWFT-INIZCTEOSA-N 0 0 418.490 3.430 40 30 HGEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000032506340 519905451 /nfs/dbraw/zinc/90/54/51/519905451.db2.gz YVBQPCCKKGCHSH-QURIBOAPSA-N 0 0 420.478 3.497 40 30 HGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F ZINC000033936408 520502107 /nfs/dbraw/zinc/50/21/07/520502107.db2.gz VQQHHTRRVYLITH-VOZBZGINSA-N 0 0 401.434 3.002 40 30 HGEBRN COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@H](C=O)[C@H](C4)[C@H]32)cc1 ZINC000040210123 522176545 /nfs/dbraw/zinc/17/65/45/522176545.db2.gz CNBSFPUPNCMFJA-XBORSJSESA-N 0 0 401.509 3.300 40 30 HGEBRN COc1ccccc1[C@H]1c2c(=O)[nH]c(N3CCCCC3)nc2NC2=C1C(=O)CCC2 ZINC000020673960 524819304 /nfs/dbraw/zinc/81/93/04/524819304.db2.gz OYGSXAVWEYXYRN-GOSISDBHSA-N 0 0 406.486 3.333 40 30 HGEBRN 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C=CCN1CCN(C(=O)c2cc[nH]n2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000019015311 569017611 /nfs/dbraw/zinc/01/76/11/569017611.db2.gz NPKMAQAUTMYUCP-IBGZPJMESA-N 0 0 420.538 3.468 40 30 HGEBRN Cc1cc(C)n([C@H](C)CNC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)n1 ZINC000019573236 569018193 /nfs/dbraw/zinc/01/81/93/569018193.db2.gz OEPAYLWGOIHIPX-HXUWFJFHSA-N 0 0 424.508 3.471 40 30 HGEBRN COc1cccc(NC(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1 ZINC000035310779 569030738 /nfs/dbraw/zinc/03/07/38/569030738.db2.gz WUPIEEFPMGRBBT-UHFFFAOYSA-N 0 0 419.441 3.467 40 30 HGEBRN C=CCNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 ZINC000257331203 569059114 /nfs/dbraw/zinc/05/91/14/569059114.db2.gz XRUOWMSUIGEUKE-PGRDOPGGSA-N 0 0 418.541 3.253 40 30 HGEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)Nc2ccccc2)c(OC)c1 ZINC000033645390 569362349 /nfs/dbraw/zinc/36/23/49/569362349.db2.gz JFMKIZXEZAVGSV-SSDVNMTOSA-N 0 0 420.922 3.184 40 30 HGEBRN COCc1c(Br)c(C)n(CC(=O)Nc2cc(C)cc(C)c2)c(=O)c1C#N ZINC000409371911 569386974 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ACFSMYADMLMVJT-KAMYIIQDSA-N 0 0 405.472 3.139 40 30 HGEBRN CCOC(=O)COc1ccc(Br)cc1CN=Nc1ncccc1[N+](=O)[O-] ZINC000409099102 560676361 /nfs/dbraw/zinc/67/63/61/560676361.db2.gz QEIANOUNLJQZEU-DJKKODMXSA-N 0 0 423.223 3.140 40 30 HGEBRN COc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409297183 560707815 /nfs/dbraw/zinc/70/78/15/560707815.db2.gz SHQLJNFRKHYIRV-UHFFFAOYSA-N 0 0 415.291 3.424 40 30 HGEBRN CC(=O)Oc1ccccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409303378 560708055 /nfs/dbraw/zinc/70/80/55/560708055.db2.gz IPTFWSAWHQNKOJ-UHFFFAOYSA-N 0 0 400.232 3.275 40 30 HGEBRN COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1O ZINC000409306729 560709082 /nfs/dbraw/zinc/70/90/82/560709082.db2.gz ROBNSIBGIKIGPS-UHFFFAOYSA-N 0 0 418.247 3.072 40 30 HGEBRN Fc1cnc(N=NCc2cccc(OCc3ccccc3)c2)nc1N1CCOCC1 ZINC000409336804 560712398 /nfs/dbraw/zinc/71/23/98/560712398.db2.gz WBFVONWZSTZIOG-UHFFFAOYSA-N 0 0 407.449 3.477 40 30 HGEBRN C#CCOc1c(CC=C)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OCC ZINC000409352391 560714015 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