smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Br)c2c1/C(=N/OC(=O)c1cccc(F)c1)CC2 ZINC000001100019 817374257 /nfs/dbraw/zinc/37/42/57/817374257.db2.gz WQAPUNMLFUFGDW-XSFVSMFZSA-N 0 0 378.197 4.104 40 30 GIEBRN N#CCc1ccccc1C[C@@H]1c2ccccc2Cn2c3ccccc3c(=O)nc21 ZINC000000940858 817374331 /nfs/dbraw/zinc/37/43/31/817374331.db2.gz NOJYMMRAJLBLKO-JOCHJYFZSA-N 0 0 377.447 4.199 40 30 GIEBRN CC/N=C1\S[C@@H](Cc2ccccc2OCc2ccc(F)cc2)C(=O)N1CC ZINC000006348076 817680967 /nfs/dbraw/zinc/68/09/67/817680967.db2.gz GBKDPFCUVKLJRV-XHEFNCKESA-N 0 0 386.492 4.287 40 30 GIEBRN CC/N=C1\S[C@@H](Cc2ccc(OCc3cccc(F)c3)cc2)C(=O)N1CC ZINC000006348074 817681003 /nfs/dbraw/zinc/68/10/03/817681003.db2.gz YFYOFBDCFIHQPS-XHEFNCKESA-N 0 0 386.492 4.287 40 30 GIEBRN N#CCc1ccc(NC(=O)CSCc2cccc(Br)c2)cc1 ZINC000015030059 818284870 /nfs/dbraw/zinc/28/48/70/818284870.db2.gz UAJUWEUTKRHKAA-UHFFFAOYSA-N 0 0 375.291 4.387 40 30 GIEBRN CCn1c(SCc2ccccc2C#N)nnc1-c1ccc(NC(C)=O)cc1 ZINC000059099202 823485346 /nfs/dbraw/zinc/48/53/46/823485346.db2.gz UZGYJAFXRSHKPO-UHFFFAOYSA-N 0 0 377.473 4.087 40 30 GIEBRN N#Cc1cccc(Oc2cccc(C(=O)OCC(=O)c3cccs3)c2)c1C#N ZINC000035140522 821064297 /nfs/dbraw/zinc/06/42/97/821064297.db2.gz OBTIJJPEZIYOHI-UHFFFAOYSA-N 0 0 388.404 4.323 40 30 GIEBRN N#Cc1c(N)n2ncc(-c3cccc(Br)c3)c2nc1-c1ccccc1 ZINC000408954033 231135128 /nfs/dbraw/zinc/13/51/28/231135128.db2.gz QZDYYSVAUUOMRO-UHFFFAOYSA-N 0 0 390.244 4.280 40 30 GIEBRN COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1ccccc1 ZINC000408981222 231141002 /nfs/dbraw/zinc/14/10/02/231141002.db2.gz VJIMPBFYFCQABV-UHFFFAOYSA-N 0 0 385.467 4.499 40 30 GIEBRN O=[N+]([O-])c1ccc(/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)cc1 ZINC000409073052 231155258 /nfs/dbraw/zinc/15/52/58/231155258.db2.gz ONJXTGPWZHQPSR-XSFVSMFZSA-N 0 0 382.397 4.113 40 30 GIEBRN O=[N+]([O-])c1cc(-c2ccc(CN=Nc3ncccc3[N+](=O)[O-])o2)ccc1Cl ZINC000409097967 231159993 /nfs/dbraw/zinc/15/99/93/231159993.db2.gz JRLPBWXFQDCYPW-OCKHKDLRSA-N 0 0 387.739 4.257 40 30 GIEBRN COCCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O ZINC000409251347 231187754 /nfs/dbraw/zinc/18/77/54/231187754.db2.gz PIUYYFMNQBENBK-XDHOZWIPSA-N 0 0 395.484 4.039 40 30 GIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)cc1 ZINC000409302976 529748479 /nfs/dbraw/zinc/74/84/79/529748479.db2.gz GCRJCOCNCFLZBR-UHFFFAOYSA-N 0 0 390.668 4.257 40 30 GIEBRN N#Cc1c(N)nc(SCc2ccc(F)cc2)nc1COc1ccc(F)cc1 ZINC000223689441 222639357 /nfs/dbraw/zinc/63/93/57/222639357.db2.gz OTIYNMWOLBNMET-UHFFFAOYSA-N 0 0 384.411 4.080 40 30 GIEBRN C[C@](O)(C#C[C@@](O)(c1ccccc1)C(F)(F)F)c1ccc(C(F)(F)F)cc1 ZINC000016125488 203777234 /nfs/dbraw/zinc/77/72/34/203777234.db2.gz KWHZNOPFOIDNIN-DLBZAZTESA-N 0 0 388.307 4.366 40 30 GIEBRN Ic1ccc(/C=N/N=C2\C[C@@H](c3ccccc3)N=N2)o1 ZINC000004588711 204056185 /nfs/dbraw/zinc/05/61/85/204056185.db2.gz UZXPSAYUOVUZJR-BISZXWTNSA-N 0 0 378.173 4.214 40 30 GIEBRN CC(=O)C1=C(Nc2ccccc2)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(F)cc1 ZINC000004934979 204093261 /nfs/dbraw/zinc/09/32/61/204093261.db2.gz SKZAEPYYNKXXRD-YTFSRNRJSA-N 0 0 381.447 4.224 40 30 GIEBRN Cc1cc2cc(C#N)c(SCC(=O)N3CCc4ccccc4C3)nc2cc1C ZINC000035313070 204167512 /nfs/dbraw/zinc/16/75/12/204167512.db2.gz FMTJUEUFEBLLDZ-UHFFFAOYSA-N 0 0 387.508 4.400 40 30 GIEBRN C=C1C(=NC(=NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)C=CC(=O)C1C ZINC000006145965 204167826 /nfs/dbraw/zinc/16/78/26/204167826.db2.gz UWRRXPNWVCCTDK-AJVDQADQSA-N 0 0 392.480 4.047 40 30 GIEBRN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccccc1F ZINC000005376931 204129533 /nfs/dbraw/zinc/12/95/33/204129533.db2.gz METAVHJFIHTHOD-ZROIWOOFSA-N 0 0 377.238 4.480 40 30 GIEBRN N#Cc1c(SCC(N)=O)nc2c(c1-c1ccc(Cl)cc1Cl)CCCC2 ZINC000005616227 204142518 /nfs/dbraw/zinc/14/25/18/204142518.db2.gz CUCVRLFRXMYQBP-UHFFFAOYSA-N 0 0 392.311 4.383 40 30 GIEBRN Cn1cc(/C=N/N=C2\CC[C@H]3[C@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)cn1 ZINC000006524099 204182635 /nfs/dbraw/zinc/18/26/35/204182635.db2.gz BDYWLFLGYFNMAY-BKLSSTQNSA-N 0 0 376.504 4.457 40 30 GIEBRN Cn1cc(/C=N/N=C2\CC[C@H]3[C@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]23C)cn1 ZINC000006524092 204183068 /nfs/dbraw/zinc/18/30/68/204183068.db2.gz BDYWLFLGYFNMAY-BATZOBMQSA-N 0 0 376.504 4.457 40 30 GIEBRN CCc1ccc2nc(NCCCNC(=O)c3ccc(F)cc3F)c(C#N)cc2c1 ZINC000035311723 204984314 /nfs/dbraw/zinc/98/43/14/204984314.db2.gz DXKQMFUJSVIHNW-UHFFFAOYSA-N 0 0 394.425 4.179 40 30 GIEBRN CSc1nc2c(-c3ccccc3)c(COc3ccccc3)nn2c(N)c1C#N ZINC000215881880 205930199 /nfs/dbraw/zinc/93/01/99/205930199.db2.gz YHWMUSYIMQGCRG-UHFFFAOYSA-N 0 0 387.468 4.151 40 30 GIEBRN CC(C)COc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)c(C#N)c1 ZINC000225769965 206074518 /nfs/dbraw/zinc/07/45/18/206074518.db2.gz KIQROQVFPQMYMN-UHFFFAOYSA-N 0 0 378.472 4.280 40 30 GIEBRN CC(C)COc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C#N ZINC000225776386 206076147 /nfs/dbraw/zinc/07/61/47/206076147.db2.gz DNIHYYPKEOBAMF-UHFFFAOYSA-N 0 0 396.462 4.419 40 30 GIEBRN CC(C)COc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)c(C#N)c1 ZINC000225776663 206076343 /nfs/dbraw/zinc/07/63/43/206076343.db2.gz SVOGQBAASYKVBG-UHFFFAOYSA-N 0 0 396.462 4.419 40 30 GIEBRN COc1cccc(COc2nn(Cc3cccc4ccccc43)c(N)c2C#N)c1 ZINC000225849222 206080767 /nfs/dbraw/zinc/08/07/67/206080767.db2.gz JUBOGXLIUHKMIV-UHFFFAOYSA-N 0 0 384.439 4.126 40 30 GIEBRN CCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)c2ccc(C#N)cc2)C=C1C ZINC000030882385 206082687 /nfs/dbraw/zinc/08/26/87/206082687.db2.gz KECYXFXLEPKNLR-ACRUOGEOSA-N 0 0 382.504 4.096 40 30 biogenic,in-vitro GIEBRN Cc1cc([C@@](C)(O)C#C[C@@](O)(c2ccccc2)C(F)(F)F)c(F)c(F)c1F ZINC000064220305 206222921 /nfs/dbraw/zinc/22/29/21/206222921.db2.gz WLYHBNOQMWXPAK-ZWKOTPCHSA-N 0 0 388.307 4.073 40 30 GIEBRN COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)NC2=O)cc1 ZINC000408954721 533215625 /nfs/dbraw/zinc/21/56/25/533215625.db2.gz UUOIJKGKZOOICI-RGEXLXHISA-N 0 0 375.453 4.378 40 30 GIEBRN COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)cc1[N+](=O)[O-] ZINC000408723733 533240113 /nfs/dbraw/zinc/24/01/13/533240113.db2.gz GKOXTPSSRGUGLU-LICLKQGHSA-N 0 0 383.429 4.112 40 30 GIEBRN COCCCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\c1ccccc1 ZINC000408932484 533285203 /nfs/dbraw/zinc/28/52/03/533285203.db2.gz CISCIZFBWULNLY-HGRLKPHYSA-N 0 0 382.485 4.336 40 30 GIEBRN COc1cccc([C@@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CCC3)c1OC ZINC000004944878 136194239 /nfs/dbraw/zinc/19/42/39/136194239.db2.gz INPFAZYWPRGYTP-KRWDZBQOSA-N 0 0 377.440 4.231 40 30 GIEBRN COc1ccc([C@@H]2CC(=O)N(c3ccccc3F)C3=C2C(=O)CCC3)c(OC)c1 ZINC000004944940 136194306 /nfs/dbraw/zinc/19/43/06/136194306.db2.gz VWDGSHLQMUYZJT-INIZCTEOSA-N 0 0 395.430 4.371 40 30 GIEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)ccc1O ZINC000409290791 533718215 /nfs/dbraw/zinc/71/82/15/533718215.db2.gz VBCLRLZTCKYTIM-UHFFFAOYSA-N 0 0 377.444 4.041 40 30 GIEBRN COc1ccc(COc2ccc(-c3c(C#N)c(N)nc4c3CCCC4)cc2)cc1 ZINC000408976292 533728214 /nfs/dbraw/zinc/72/82/14/533728214.db2.gz AKNJGGJXIPUCCI-UHFFFAOYSA-N 0 0 385.467 4.499 40 30 GIEBRN COc1ccc(Cl)cc1/N=C/c1ccc(O)c(I)c1 ZINC000408966293 533835794 /nfs/dbraw/zinc/83/57/94/533835794.db2.gz ZIMGWCFMRBDZDX-CAOOACKPSA-N 0 0 387.604 4.409 40 30 GIEBRN COC(=O)c1ccc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)cc1 ZINC000408738739 533958595 /nfs/dbraw/zinc/95/85/95/533958595.db2.gz NIUVRYIKPVQZBS-SXGWCWSVSA-N 0 0 386.860 4.327 40 30 GIEBRN C(=N/CCCCCC/N=C\c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2 ZINC000104063620 518375858 /nfs/dbraw/zinc/37/58/58/518375858.db2.gz ZWPDHGGXVIGYSN-NQGGHMMCSA-N 0 0 380.444 4.242 40 30 GIEBRN CC(=O)n1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(F)(F)F ZINC000095708068 518499438 /nfs/dbraw/zinc/49/94/38/518499438.db2.gz RDTGHRCAWGMFQQ-UHFFFAOYSA-N 0 0 396.131 4.487 40 30 GIEBRN C=CCN1C(=O)/C(=C/c2c[nH]c3cc(OC)ccc23)S/C1=N\c1nccs1 ZINC000054361085 518825052 /nfs/dbraw/zinc/82/50/52/518825052.db2.gz BDAYZZUDIGKCOC-KISZYUCXSA-N 0 0 396.497 4.423 40 30 GIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)CC)C1 ZINC000072391205 518930744 /nfs/dbraw/zinc/93/07/44/518930744.db2.gz BBZZTKYMAKXLTD-QHCPKHFHSA-N 0 0 396.556 4.279 40 30 GIEBRN CC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000020797120 519368924 /nfs/dbraw/zinc/36/89/24/519368924.db2.gz BMAVKRSCHMIBCI-GOSISDBHSA-N 0 0 382.807 4.476 40 30 GIEBRN CCCO/C(=N\C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccccc1)SC ZINC000103268671 520207024 /nfs/dbraw/zinc/20/70/24/520207024.db2.gz VDBCXPSFYOEONE-FHEVRBNFSA-N 0 0 390.530 4.276 40 30 GIEBRN CCO/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)SC ZINC000100527773 520390376 /nfs/dbraw/zinc/39/03/76/520390376.db2.gz NNWBDKTWMKFRML-HNWCFWMQSA-N 0 0 396.921 4.231 40 30 GIEBRN COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@H]1CC=C(C)C[C@@H]1C)N(C)CC3)OCO2 ZINC000033348730 521885152 /nfs/dbraw/zinc/88/51/52/521885152.db2.gz FKYITSOBJSHMDA-FYLSXWEHSA-N 0 0 397.515 4.461 40 30 GIEBRN CC[C@@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1 ZINC000005025752 522002336 /nfs/dbraw/zinc/00/23/36/522002336.db2.gz SZWSCHASVIKEHC-BDXSIMOUSA-N 0 0 394.519 4.309 40 30 GIEBRN COCc1cc(C)nc(N=NCc2ccc(-c3ccccc3[N+](=O)[O-])o2)c1C#N ZINC000033922014 522918356 /nfs/dbraw/zinc/91/83/56/522918356.db2.gz QXDADRHDFHNLKT-JJFYIABZSA-N 0 0 391.387 4.022 40 30 GIEBRN COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000066091512 525385362 /nfs/dbraw/zinc/38/53/62/525385362.db2.gz CKBGVLVRFCNJEM-QFIPXVFZSA-N 0 0 388.467 4.302 40 30 GIEBRN Cc1cc(Br)c(O)c(/C=N/c2ccccc2N2CCOCC2)c1 ZINC000032115367 526153651 /nfs/dbraw/zinc/15/36/51/526153651.db2.gz LIKROOLHLPAAON-UDWIEESQSA-N 0 0 375.266 4.050 40 30 GIEBRN C[C@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@H]2c2ccc(Cl)cc2)C1 ZINC000019959769 526209346 /nfs/dbraw/zinc/20/93/46/526209346.db2.gz RHUSPIPCFNTWJU-CLAHSXSESA-N 0 0 382.773 4.218 40 30 GIEBRN CSc1nc2n(n1)[C@@H](c1cccs1)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000019960072 526217307 /nfs/dbraw/zinc/21/73/07/526217307.db2.gz ZZCVUJNKRRELCH-QFYYESIMSA-N 0 0 384.486 4.070 40 30 GIEBRN C=CCN1C(=O)/C(=C\c2c(Cl)ccc([N+](=O)[O-])c2Cl)SC1=S ZINC000113830446 526390106 /nfs/dbraw/zinc/39/01/06/526390106.db2.gz JJYIGIQBEVGYBP-UXBLZVDNSA-N 0 0 375.258 4.289 40 30 GIEBRN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(C)c3)c2C)C(C(=O)OC)=C1C ZINC000409055116 526390165 /nfs/dbraw/zinc/39/01/65/526390165.db2.gz JYCWBHKSVOSKSL-STZFKDTASA-N 0 0 390.483 4.261 40 30 GIEBRN C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)OC)c3C)o2)SC1=S ZINC000408815964 526390266 /nfs/dbraw/zinc/39/02/66/526390266.db2.gz JZPXDNXEBDCBPX-BOPFTXTBSA-N 0 0 399.493 4.429 40 30 GIEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O ZINC000409126476 526405207 /nfs/dbraw/zinc/40/52/07/526405207.db2.gz OLAOHORGSFFTEP-PXLXIMEGSA-N 0 0 384.435 4.498 40 30 GIEBRN C=CCNC(=O)c1ccccc1NC(=O)CCc1ccc(Cl)cc1Cl ZINC000225370740 526661336 /nfs/dbraw/zinc/66/13/36/526661336.db2.gz FRHZTBUUXZZLJV-UHFFFAOYSA-N 0 0 377.271 4.481 40 30 GIEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(F)cc3)C(C)=C2C(=O)OC)cc1 ZINC000408999562 526833707 /nfs/dbraw/zinc/83/37/07/526833707.db2.gz UWONHEWNLHGJSH-ZHZULCJRSA-N 0 0 393.414 4.268 40 30 GIEBRN C=CCOc1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OCC ZINC000100228895 526835224 /nfs/dbraw/zinc/83/52/24/526835224.db2.gz DJWWMPPZZMFKJJ-LFVJCYFKSA-N 0 0 391.471 4.199 40 30 GIEBRN C=CCOc1ccc(Br)cc1/C=C1\SC(=O)N(C(C)C)C1=O ZINC000409058351 526835549 /nfs/dbraw/zinc/83/55/49/526835549.db2.gz OBJSHZCGQIYSAD-ZROIWOOFSA-N 0 0 382.279 4.459 40 30 GIEBRN C=CCOc1ccc(NC(=S)NCCCc2ccc(OC)c(OC)c2)cc1 ZINC000225628356 526893309 /nfs/dbraw/zinc/89/33/09/526893309.db2.gz LTWMYWNOHLKUGM-UHFFFAOYSA-N 0 0 386.517 4.188 40 30 GIEBRN C=CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1 ZINC000103718861 526893763 /nfs/dbraw/zinc/89/37/63/526893763.db2.gz MMTVTHCDUVCEAE-OAHLLOKOSA-N 0 0 384.863 4.205 40 30 GIEBRN C=CCOc1cccc(/C=C2\C(=O)N(c3cccc(C)c3)C(C)=C2C(=O)OC)c1 ZINC000408893240 526896392 /nfs/dbraw/zinc/89/63/92/526896392.db2.gz LHVZRKPGBSHGTC-QNGOZBTKSA-N 0 0 389.451 4.437 40 30 GIEBRN C#CCOc1c(Br)cc(/C=C2/c3ccccc3NC2=O)cc1OCC ZINC000409109299 527085824 /nfs/dbraw/zinc/08/58/24/527085824.db2.gz BEIKRDIAOVZJAA-GDNBJRDFSA-N 0 0 398.256 4.353 40 30 GIEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCCC)C2=O)cc1OC ZINC000409055976 527086899 /nfs/dbraw/zinc/08/68/99/527086899.db2.gz DMZDNYSBSYFFIP-PTNGSMBKSA-N 0 0 379.865 4.197 40 30 GIEBRN C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1O ZINC000409072065 527235152 /nfs/dbraw/zinc/23/51/52/527235152.db2.gz APTPMAJCUUCENA-UHFFFAOYSA-N 0 0 380.440 4.257 40 30 GIEBRN CC(C)CN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccccc1 ZINC000016575300 527956259 /nfs/dbraw/zinc/95/62/59/527956259.db2.gz LNTJGZNWPXXJMP-GLEDVZQVSA-N 0 0 399.491 4.442 40 30 GIEBRN CCOc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OC ZINC000409075925 528199986 /nfs/dbraw/zinc/19/99/86/528199986.db2.gz VPKAHDNLTLSCFC-UFFVCSGVSA-N 0 0 383.326 4.467 40 30 GIEBRN CCOc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(C)=O)ccc1OCc1ccccc1 ZINC000408731351 528333713 /nfs/dbraw/zinc/33/37/13/528333713.db2.gz LXTARZMVBPEHEM-QFIPXVFZSA-N 0 0 394.471 4.223 40 30 GIEBRN CCOc1cc2c(cc1/C=C1/SC(=Nc3ccccc3C)NC1=O)OCO2 ZINC000409100252 528337819 /nfs/dbraw/zinc/33/78/19/528337819.db2.gz TYNFXSNQHMXDQH-GIJQJNRQSA-N 0 0 382.441 4.014 40 30 GIEBRN CCOc1cc2c(cc1CN=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCO2 ZINC000409091892 528337884 /nfs/dbraw/zinc/33/78/84/528337884.db2.gz VNIMRRVILUQIRX-ODCIPOBUSA-N 0 0 397.309 4.187 40 30 GIEBRN CCOc1ccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC ZINC000408896297 528414191 /nfs/dbraw/zinc/41/41/91/528414191.db2.gz KFICHDGXNXFTDQ-UHFFFAOYSA-N 0 0 381.472 4.137 40 30 GIEBRN CCOCCN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])S/C1=N/c1ccccc1 ZINC000408930596 528727500 /nfs/dbraw/zinc/72/75/00/528727500.db2.gz ZFTWYLGCYPTGQR-RABLAQOOSA-N 0 0 397.456 4.235 40 30 GIEBRN CCCC[C@]1(C(=O)N=C(Nc2ccccc2)Nc2ccccc2)CCOC1=O ZINC000001752128 529007550 /nfs/dbraw/zinc/00/75/50/529007550.db2.gz VTUNRCQVWMUYCA-JOCHJYFZSA-N 0 0 379.460 4.217 40 30 GIEBRN FC(F)(F)C(Oc1cc(Br)ncn1)(C(F)(F)F)C(F)(F)F ZINC000604221709 570333006 /nfs/dbraw/zinc/33/30/06/570333006.db2.gz YRWQYVDFYBIEFH-UHFFFAOYSA-N 0 0 393.003 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COc1cc(/C=C2\S/C(=N\c3cccc4ccccc43)NC2=O)ccc1O ZINC000012032554 204368822 /nfs/dbraw/zinc/36/88/22/204368822.db2.gz LNCGGJUFIFEZIK-UNOMPAQXSA-N 0 0 376.437 4.446 40 30 GIEBRN CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@H](CCC=O)OC(=O)c1ccccc1 ZINC000026522269 204844581 /nfs/dbraw/zinc/84/45/81/204844581.db2.gz KSXLXABPYOWSNC-PMACEKPBSA-N 0 0 397.471 4.457 40 30 GIEBRN CCOc1ccc2nc(SCC(=O)Nc3nc(C)cs3)c(C#N)cc2c1 ZINC000001354854 205709915 /nfs/dbraw/zinc/70/99/15/205709915.db2.gz FMXYMHBQGOQHIB-UHFFFAOYSA-N 0 0 384.486 4.001 40 30 GIEBRN C=C(C)[C@@H]1CC=C([C@@H]2O[C@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)CC1 ZINC000004028934 205731302 /nfs/dbraw/zinc/73/13/02/205731302.db2.gz LOISBJJFWMKRLS-NPJIIEKKSA-N 0 0 376.460 4.125 40 30 GIEBRN Cc1nc2n(n1)[C@H](c1c[nH]c3ccccc31)C1C(=O)C[C@H](c3ccccc3)CC1=N2 ZINC000004945114 205756723 /nfs/dbraw/zinc/75/67/23/205756723.db2.gz DWSSTSHOVUXMSV-WAIKUNEKSA-N 0 0 395.466 4.484 40 30 GIEBRN CC(C)Oc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1C#N ZINC000225774995 206075362 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C=CCOc1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC ZINC000005007646 519015584 /nfs/dbraw/zinc/01/55/84/519015584.db2.gz CETXZSUKXHKTMJ-PDGQHHTCSA-N 0 0 384.432 4.291 40 30 GIEBRN C=CCc1cc(C(=O)N2CCC(c3cc4ncccc4[nH]3)CC2)ccc1OC ZINC000019559148 519127947 /nfs/dbraw/zinc/12/79/47/519127947.db2.gz UZLXSJVDUUWPGD-UHFFFAOYSA-N 0 0 375.472 4.320 40 30 GIEBRN CC(=O)C1=C(Nc2ccc(C)cc2)C[C@@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccccc1 ZINC000013511458 519369021 /nfs/dbraw/zinc/36/90/21/519369021.db2.gz JMKJZHKMDUEINT-WXFUMESZSA-N 0 0 377.484 4.394 40 30 GIEBRN CC(C)c1ccc(-c2nnc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)cc1 ZINC000020495977 519834016 /nfs/dbraw/zinc/83/40/16/519834016.db2.gz MWFISXRKGYPTHV-UHFFFAOYSA-N 0 0 397.347 4.313 40 30 GIEBRN CCCCCCCCCS(=O)(=O)N/N=C(\C)c1ccc(OC)c(OC)c1 ZINC000100167819 520029787 /nfs/dbraw/zinc/02/97/87/520029787.db2.gz VKABMYRXMHOMAL-CAPFRKAQSA-N 0 0 384.542 4.098 40 30 GIEBRN CCOc1ccc([C@@H]2C3C(=O)C[C@@H](C)CC3=Nc3nc(SCC)nn32)cc1 ZINC000022608496 521241224 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Cc1nc2n(n1)[C@@H](c1ccccc1Cl)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000019960016 527198411 /nfs/dbraw/zinc/19/84/11/527198411.db2.gz UDZAZDDPMGKNSZ-BLVKFPJESA-N 0 0 380.835 4.249 40 30 GIEBRN C=CCc1cc(/C=C2\SC(Nc3ccccc3F)NC2=O)cc(OCC)c1O ZINC000408804877 527229173 /nfs/dbraw/zinc/22/91/73/527229173.db2.gz BWZJFWPMEKAULP-UHFFFAOYSA-N 0 0 399.467 4.421 40 30 GIEBRN CC(Nc1ccc(F)cc1F)=C1C(=O)C=C(C)N(c2ccc(F)cc2F)C1=O ZINC000255188716 527540512 /nfs/dbraw/zinc/54/05/12/527540512.db2.gz LDAYQIXBKNNVIL-YBFXNURJSA-N 0 0 390.336 4.449 40 30 GIEBRN CCCCCCCc1nnc(SCC(=O)Nc2ccccc2OC)n1C ZINC000408560365 528139098 /nfs/dbraw/zinc/13/90/98/528139098.db2.gz HEUHXEKQYJUAOT-UHFFFAOYSA-N 0 0 376.526 4.067 40 30 GIEBRN CCCCCCCc1nnc(SCC(=O)Nc2ccc(OCC)cc2)n1C ZINC000408560768 528139431 /nfs/dbraw/zinc/13/94/31/528139431.db2.gz OSSMPVZLVDQEAO-UHFFFAOYSA-N 0 0 390.553 4.458 40 30 GIEBRN CCCN1C(=O)/C(=C\c2ccc(C(=O)OC)cc2)S/C1=N\c1ccccc1 ZINC000408909259 528163746 /nfs/dbraw/zinc/16/37/46/528163746.db2.gz GYFDHEONNAYWLS-LTQOCESHSA-N 0 0 380.469 4.487 40 30 GIEBRN CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(Cl)c1O ZINC000408865973 528196955 /nfs/dbraw/zinc/19/69/55/528196955.db2.gz FOOMZUHVSVCKDZ-DHDCSXOGSA-N 0 0 392.839 4.475 40 30 GIEBRN CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCC#N ZINC000408884100 528197103 /nfs/dbraw/zinc/19/71/03/528197103.db2.gz SQJITMFZRMLQNS-PDGQHHTCSA-N 0 0 397.431 4.018 40 30 GIEBRN CCOc1cc(/C=N\O)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000408551899 528200690 /nfs/dbraw/zinc/20/06/90/528200690.db2.gz NHZJADTWBGMDSV-UKWGHVSLSA-N 0 0 383.231 4.218 40 30 GIEBRN CCOc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OC ZINC000408595777 528201322 /nfs/dbraw/zinc/20/13/22/528201322.db2.gz OBRFIWXAKOTBTG-SRZZPIQSSA-N 0 0 389.249 4.279 40 30 GIEBRN CCOc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Br ZINC000408591746 528374615 /nfs/dbraw/zinc/37/46/15/528374615.db2.gz KFYPQUSKNUJMTB-VCHYOVAHSA-N 0 0 379.210 4.307 40 30 GIEBRN CCOc1ccc(C=NNc2nc(=O)c3ccccc3n2-c2ccccc2)cc1 ZINC000408733070 528374865 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COCc1cc(C)nc(N=NCc2ccccc2OCc2ccccc2)c1C#N ZINC000059433718 570657063 /nfs/dbraw/zinc/65/70/63/570657063.db2.gz GMKBQRYLSXUGDP-AFUMVMLFSA-N 0 0 386.455 4.433 40 30 GIEBRN CCCc1ccc(CN2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294716 570718355 /nfs/dbraw/zinc/71/83/55/570718355.db2.gz UNFIBOJSGBWCDD-NRFANRHFSA-N 0 0 388.475 4.369 40 30 GIEBRN C=C(C)C/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(OCC)c1 ZINC000025392101 570749687 /nfs/dbraw/zinc/74/96/87/570749687.db2.gz IMRWDPRHWULHPD-APOPPUILSA-N 0 0 383.473 4.273 40 30 GIEBRN Cc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1C(=O)C[C@H](c3ccc(C)cc3)CC1=N2 ZINC000008559209 570770759 /nfs/dbraw/zinc/77/07/59/570770759.db2.gz LKYSHYCMNQURAS-VGSWGCGISA-N 0 0 388.446 4.450 40 30 GIEBRN CC1=CC(=O)[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 ZINC000144006246 570890322 /nfs/dbraw/zinc/89/03/22/570890322.db2.gz HIQLOIOGTRDMIW-ZUAOHOGDSA-N 0 0 396.483 4.120 40 30 endogenous,in-man GIEBRN CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3cc(C)ccc3C)c2C)C1=O ZINC000016682319 570930740 /nfs/dbraw/zinc/93/07/40/570930740.db2.gz NRBCSKXIUOUXNJ-UNOMPAQXSA-N 0 0 378.472 4.061 40 30 GIEBRN C=CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1cccc(O)c1 ZINC000016711960 570931672 /nfs/dbraw/zinc/93/16/72/570931672.db2.gz JWTPBRBPPHIHCX-WGZDZCCCSA-N 0 0 381.413 4.090 40 30 GIEBRN Cn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cn1 ZINC000253508223 570950383 /nfs/dbraw/zinc/95/03/83/570950383.db2.gz AKMGOLMVBIBATQ-LUKLJDOSSA-N 0 0 382.548 4.386 40 30 GIEBRN CCCCN(CCCC)c1ccc(C(C#N)=c2ccc(=C(C#N)C#N)cc2)cc1 ZINC000003042495 817413485 /nfs/dbraw/zinc/41/34/85/817413485.db2.gz GXZCEMHYFIVFMA-UHFFFAOYSA-N 0 0 382.511 4.014 40 30 GIEBRN Cc1ccc(-c2ccc(C=NN=c3[nH]c4ccccc4n3C)o2)cc1[N+](=O)[O-] ZINC000007343371 817821340 /nfs/dbraw/zinc/82/13/40/817821340.db2.gz INEGQLHTMHSRIX-CIAFOILYSA-N 0 0 375.388 4.496 40 30 GIEBRN COc1ccc(NC2=C(C(C)=O)[C@@H](c3ccccc3)[C@H](C(C)=O)[C@@](C)(O)C2)cc1 ZINC000013142146 818203526 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Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3C)S2)c1 ZINC000409074457 231155453 /nfs/dbraw/zinc/15/54/53/231155453.db2.gz LWPCYOYCCMJCKJ-ZHZULCJRSA-N 0 0 393.512 4.032 40 30 GIEBRN O=[N+]([O-])c1cccnc1N=NCc1cccn1-c1cccc(C(F)(F)F)c1 ZINC000409105298 231161302 /nfs/dbraw/zinc/16/13/02/231161302.db2.gz MKEIWKOLZJYSCX-SSDVNMTOSA-N 0 0 375.310 4.245 40 30 GIEBRN Cc1cc(C)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)c1 ZINC000409289714 231189270 /nfs/dbraw/zinc/18/92/70/231189270.db2.gz HTEOGETUUHMMGZ-UHFFFAOYSA-N 0 0 384.277 4.275 40 30 GIEBRN O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)ccc1O ZINC000409405384 231201045 /nfs/dbraw/zinc/20/10/45/231201045.db2.gz UJEZRELAQJNTHL-UHFFFAOYSA-N 0 0 375.815 4.305 40 30 GIEBRN C#CCOC(=O)c1cc(Br)c(OCc2ccccc2)c(OCC)c1 ZINC000216831385 203784377 /nfs/dbraw/zinc/78/43/77/203784377.db2.gz YTPWZHMHKSIMNO-UHFFFAOYSA-N 0 0 389.245 4.217 40 30 GIEBRN C#CCOC(=O)c1ccc(OCc2ccccc2Cl)c(Br)c1 ZINC000216818589 203785054 /nfs/dbraw/zinc/78/50/54/203785054.db2.gz 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GIEBRN C=CCN(C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccccc1 ZINC000000828345 205698472 /nfs/dbraw/zinc/69/84/72/205698472.db2.gz DNDYIGFSOPDKPQ-UHFFFAOYSA-N 0 0 382.419 4.320 40 30 GIEBRN C[C@H]1CC(=O)C2C(=Nc3ncnn3[C@H]2c2ccc(OCc3ccccc3)cc2)C1 ZINC000014607490 205897539 /nfs/dbraw/zinc/89/75/39/205897539.db2.gz ISOYCCALSXXRJA-QRQCRPRQSA-N 0 0 386.455 4.125 40 30 GIEBRN CC(C)Cc1ccc(C#N)c(S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)n1 ZINC000261526943 206184819 /nfs/dbraw/zinc/18/48/19/206184819.db2.gz QZYYJRWVSGAGLV-KRWDZBQOSA-N 0 0 399.903 4.229 40 30 GIEBRN Cc1nnc(NC(=O)C(C)(C)Sc2nc(-c3ccccc3)ccc2C#N)s1 ZINC000261526786 206185470 /nfs/dbraw/zinc/18/54/70/206185470.db2.gz KTYCZZFPJHRSBP-UHFFFAOYSA-N 0 0 395.513 4.290 40 30 GIEBRN COc1c(Cl)cc(Cl)cc1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005320433 206216706 /nfs/dbraw/zinc/21/67/06/206216706.db2.gz CCKXVVUBSSWZMS-REZTVBANSA-N 0 0 385.163 4.264 40 30 GIEBRN CCN1C(=O)/C(=C\c2cccc(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000004664402 220743950 /nfs/dbraw/zinc/74/39/50/220743950.db2.gz LAXTXJRBSLAQSO-DLTWUOELSA-N 0 0 396.468 4.106 40 30 GIEBRN COc1ccc(/N=C\c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1 ZINC000100349927 533252007 /nfs/dbraw/zinc/25/20/07/533252007.db2.gz DFQBGFGTTHNWOX-ONUIUJJFSA-N 0 0 388.467 4.184 40 30 GIEBRN COc1ccc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F ZINC000409032356 533264746 /nfs/dbraw/zinc/26/47/46/533264746.db2.gz CVWHIJCQEQAUBL-DENHBWNVSA-N 0 0 397.088 4.172 40 30 GIEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])ccc1OCc1cccc(C)c1 ZINC000409096543 533482353 /nfs/dbraw/zinc/48/23/53/533482353.db2.gz FYSRNWJIKOTUFF-YDZHTSKRSA-N 0 0 392.415 4.332 40 30 GIEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccnc3)cc21 ZINC000409292754 533910796 /nfs/dbraw/zinc/91/07/96/533910796.db2.gz VDPOGEGOGDCILS-UHFFFAOYSA-N 0 0 396.406 4.096 40 30 GIEBRN COc1ccccc1N1C(=O)/C(=C/c2ccc(OCC#N)cc2)SC1=S ZINC000409348093 534129995 /nfs/dbraw/zinc/12/99/95/534129995.db2.gz PAXHVIBRXNNJLP-ATVHPVEESA-N 0 0 382.466 4.003 40 30 GIEBRN COC(=O)c1cccc(/N=C\c2cc(C)n(NC(=O)c3ccccc3)c2C)c1 ZINC000409213555 534252718 /nfs/dbraw/zinc/25/27/18/534252718.db2.gz UJVKSZKTTBLDLH-UCQKPKSFSA-N 0 0 375.428 4.026 40 30 GIEBRN COC(=O)c1cccc(/N=C\c2cc(Br)c(N3CCCC3)o2)c1 ZINC000408851255 534252752 /nfs/dbraw/zinc/25/27/52/534252752.db2.gz APXUHKSPJSOMAN-ODLFYWEKSA-N 0 0 377.238 4.180 40 30 GIEBRN C=C(C)Cn1c(SCC(=O)Nc2ccc(C)cc2)nc2ccccc2c1=O ZINC000004997939 518639425 /nfs/dbraw/zinc/63/94/25/518639425.db2.gz OBGGLSSBVZYGLF-UHFFFAOYSA-N 0 0 379.485 4.012 40 30 GIEBRN C=CCN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000022256839 518798749 /nfs/dbraw/zinc/79/87/49/518798749.db2.gz XQVPNKMNYZBVQJ-UHFFFAOYSA-N 0 0 397.500 4.237 40 30 GIEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1cc(C)cc(C)c1 ZINC000102962033 518845441 /nfs/dbraw/zinc/84/54/41/518845441.db2.gz CUOJDZHLWJCQFZ-DRGFOCDESA-N 0 0 393.512 4.450 40 30 GIEBRN CC(=O)C1=C(Nc2ccc(C)cc2)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1c1ccccc1 ZINC000013511451 519368403 /nfs/dbraw/zinc/36/84/03/519368403.db2.gz JMKJZHKMDUEINT-RBZQAINGSA-N 0 0 377.484 4.394 40 30 GIEBRN CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C ZINC000035635708 519758072 /nfs/dbraw/zinc/75/80/72/519758072.db2.gz ARUYPSAYKHCXNE-UQNNAPNASA-N 0 0 382.500 4.041 40 30 in-vitro GIEBRN CCCCCCCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C ZINC000101454114 520064441 /nfs/dbraw/zinc/06/44/41/520064441.db2.gz GLOYARVYCIAISW-UHFFFAOYSA-N 0 0 387.505 4.326 40 30 GIEBRN CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(C)C)ccc1O ZINC000005444451 520782805 /nfs/dbraw/zinc/78/28/05/520782805.db2.gz XNDNYNFBQSALAZ-FQEVSTJZSA-N 0 0 395.455 4.025 40 30 GIEBRN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(N(CCC#N)CCC#N)cc1 ZINC000104104241 520897323 /nfs/dbraw/zinc/89/73/23/520897323.db2.gz NIOCVDBIZTZFCE-OQKWZONESA-N 0 0 383.455 4.126 40 30 GIEBRN CC[C@@H](C)Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000015008733 522260070 /nfs/dbraw/zinc/26/00/70/522260070.db2.gz JCJZTJSAGPGOJX-ZGXHQARYSA-N 0 0 388.380 4.135 40 30 GIEBRN O=[N+]([O-])c1ccc2c(ccc(O)c2/C=N/c2ccc(N3CCOCC3)cc2)c1 ZINC000409075703 534884124 /nfs/dbraw/zinc/88/41/24/534884124.db2.gz ZDVMRFBMTDCSHV-HYARGMPZSA-N 0 0 377.400 4.041 40 30 GIEBRN CSc1ccc([C@@H]2C3C(=O)C[C@@H](C)CC3=Nc3nc(C(F)(F)F)nn32)cc1 ZINC000022608170 526064849 /nfs/dbraw/zinc/06/48/49/526064849.db2.gz KZSPSGRMCGXNHP-BJOHPYRUSA-N 0 0 394.422 4.287 40 30 GIEBRN CSc1ccc([C@H]2C3C(=O)C[C@@H](C)CC3=Nc3nc(C(F)(F)F)nn32)cc1 ZINC000022608172 526078477 /nfs/dbraw/zinc/07/84/77/526078477.db2.gz KZSPSGRMCGXNHP-VFZGTOFNSA-N 0 0 394.422 4.287 40 30 GIEBRN C[C@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@@H]2c2ccccc2Cl)C1 ZINC000019959825 526209985 /nfs/dbraw/zinc/20/99/85/526209985.db2.gz RRGYKHWKFHQLMH-XLKFXECMSA-N 0 0 382.773 4.218 40 30 GIEBRN CSc1nc2n(n1)[C@H](c1cccs1)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000019960076 526217874 /nfs/dbraw/zinc/21/78/74/526217874.db2.gz ZZCVUJNKRRELCH-QLJPJBMISA-N 0 0 384.486 4.070 40 30 GIEBRN C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)C1=O ZINC000409107977 526407081 /nfs/dbraw/zinc/40/70/81/526407081.db2.gz UQRFVPSJVJRTTI-LDADJPATSA-N 0 0 396.468 4.103 40 30 GIEBRN C=CCN1C(=O)S/C(=C/c2cccn2-c2cccc(Br)c2)C1=O ZINC000409075881 526408686 /nfs/dbraw/zinc/40/86/86/526408686.db2.gz YWEKARJIBKMUTJ-RVDMUPIBSA-N 0 0 389.274 4.462 40 30 GIEBRN N#CCc1ccc(OC(F)(F)[C@@H](F)OC(F)(F)F)c(Br)c1 ZINC000098210939 526484244 /nfs/dbraw/zinc/48/42/44/526484244.db2.gz SIHGBPDTVADRPU-VIFPVBQESA-N 0 0 378.066 4.319 40 30 GIEBRN C=C(C)COc1cccc(C(=O)NCc2nc(-c3ccccc3Cl)no2)c1 ZINC000096237523 526664051 /nfs/dbraw/zinc/66/40/51/526664051.db2.gz XYAOQQCFCLEQGX-UHFFFAOYSA-N 0 0 383.835 4.275 40 30 GIEBRN C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(OC)c2)C1=O ZINC000409049545 526915220 /nfs/dbraw/zinc/91/52/20/526915220.db2.gz WHTBBGPDANBKHC-XDHOZWIPSA-N 0 0 397.427 4.083 40 30 GIEBRN O=C1CCCC(=O)C1C(c1ccc(Br)cc1)C1C(=O)CCCC1=O ZINC000101674142 526966971 /nfs/dbraw/zinc/96/69/71/526966971.db2.gz RIZHCTXLOJJSDW-QGZVFWFLSA-N 0 0 391.261 4.036 40 30 GIEBRN Clc1cccc(Cl)c1CN/N=C/c1ccc(I)o1 ZINC000009195474 526979027 /nfs/dbraw/zinc/97/90/27/526979027.db2.gz ICHNXLISEWQVDW-OMCISZLKSA-N 0 0 395.027 4.315 40 30 GIEBRN C#CCOc1c(CC=C)cc(C=NNc2ccc([N+](=O)[O-])cc2)cc1OCC ZINC000408911824 527086320 /nfs/dbraw/zinc/08/63/20/527086320.db2.gz OOKJKBMSDKJZGP-JCMHNJIXSA-N 0 0 379.416 4.180 40 30 GIEBRN C#CCOc1c(CC=C)cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1OCC ZINC000408930787 527086549 /nfs/dbraw/zinc/08/65/49/527086549.db2.gz CASALUMDEJQCNJ-WYXKWXERSA-N 0 0 398.528 4.138 40 30 GIEBRN C#CCOc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1OC ZINC000409339190 527092088 /nfs/dbraw/zinc/09/20/88/527092088.db2.gz SQEDIAVXXMGCHU-CPNJWEJPSA-N 0 0 395.505 4.109 40 30 GIEBRN C#CCOc1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409100841 527093869 /nfs/dbraw/zinc/09/38/69/527093869.db2.gz XAVHEJAUEBLDLZ-LSFURLLWSA-N 0 0 398.182 4.321 40 30 GIEBRN C=CCc1cc(C=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408850373 527234458 /nfs/dbraw/zinc/23/44/58/527234458.db2.gz MJGMKMREWLPXMO-UHFFFAOYSA-N 0 0 376.206 4.477 40 30 GIEBRN C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccccc1F ZINC000107849715 527337321 /nfs/dbraw/zinc/33/73/21/527337321.db2.gz CMEIIJCVVUKIDP-UHFFFAOYSA-N 0 0 386.427 4.140 40 30 GIEBRN O=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1cccc(Br)c1 ZINC000102944797 527661645 /nfs/dbraw/zinc/66/16/45/527661645.db2.gz IOOUUTSXFGEANY-NMWGTECJSA-N 0 0 392.256 4.334 40 30 GIEBRN CCCCCCCCNC(=O)c1ccc2nc(N3C(=O)CCC3=O)sc2c1 ZINC000408974253 528129679 /nfs/dbraw/zinc/12/96/79/528129679.db2.gz DOWKNLYMRDTWMQ-UHFFFAOYSA-N 0 0 387.505 4.040 40 30 GIEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cccc(OCC)c3O)S2)cc1 ZINC000408951254 528485414 /nfs/dbraw/zinc/48/54/14/528485414.db2.gz ILIWCVTWBJPXHQ-SFQUDFHCSA-N 0 0 384.457 4.081 40 30 GIEBRN CC/N=C1/S/C(=C/c2cc(Cl)c(OCC)c(OCC)c2)C(=O)N1CC ZINC000408929549 528829527 /nfs/dbraw/zinc/82/95/27/528829527.db2.gz KURGRGOBPWTSCF-AXMBFVIUSA-N 0 0 382.913 4.450 40 30 GIEBRN COc1ccc([C@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)c(OC)c1 ZINC000004944951 536937773 /nfs/dbraw/zinc/93/77/73/536937773.db2.gz YIWCFPWXNKWECO-GOSISDBHSA-N 0 0 395.430 4.371 40 30 GIEBRN COc1ccc(CN/N=C/c2ccc(OC(C)C)cc2OC(C)C)cc1OC ZINC000020195998 570246931 /nfs/dbraw/zinc/24/69/31/570246931.db2.gz LWTFLUZAXMRLFL-ZVHZXABRSA-N 0 0 386.492 4.402 40 30 GIEBRN C=CCCCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000001621613 570252169 /nfs/dbraw/zinc/25/21/69/570252169.db2.gz AWOHJMMDXYSVKQ-UHFFFAOYSA-N 0 0 387.501 4.333 40 30 GIEBRN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)C2CC2)[C@@H]1c1ccc(F)cc1 ZINC000001232529 570259622 /nfs/dbraw/zinc/25/96/22/570259622.db2.gz JXXIPFXSLCWZLE-BHIFYINESA-N 0 0 383.426 4.206 40 30 GIEBRN COc1cccc([C@@H]2CCCC[C@@H]2OS(=O)(=O)c2ccc(C)cc2)c1OC ZINC000001653752 570266885 /nfs/dbraw/zinc/26/68/85/570266885.db2.gz NGNMWZBDERUOGF-HKUYNNGSSA-N 0 0 390.501 4.444 40 30 GIEBRN CC(C)(O)C#Cc1ccc(CN[C@H](Cc2ccsc2)c2nccs2)cc1 ZINC000019080871 570282166 /nfs/dbraw/zinc/28/21/66/570282166.db2.gz FIAHFWFDNHLBCX-LJQANCHMSA-N 0 0 382.554 4.401 40 30 GIEBRN Cc1ccc(NC(=O)C(=O)C=C(O)C2=C(C)Nc3ccccc3S2)cc1C ZINC000102955465 570293579 /nfs/dbraw/zinc/29/35/79/570293579.db2.gz IDKWPRGMTUJTHN-UHFFFAOYSA-N 0 0 380.469 4.220 40 30 GIEBRN O=C(C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1)c1ccccc1 ZINC000104259291 570300293 /nfs/dbraw/zinc/30/02/93/570300293.db2.gz ODXUDQOXIGERFQ-QOCHGBHMSA-N 0 0 390.355 4.202 40 30 GIEBRN C/C(CC(=O)Cc1ccccc1)=N\CC/N=C(\C)CC(=O)Cc1ccccc1 ZINC000104364288 570301925 /nfs/dbraw/zinc/30/19/25/570301925.db2.gz UXWJIULUAABLEN-FQHZWJPGSA-N 0 0 376.500 4.312 40 30 GIEBRN O=C(Nc1ccccc1)C(Br)=NNc1cccc(C(F)(F)F)c1 ZINC000022130352 570306006 /nfs/dbraw/zinc/30/60/06/570306006.db2.gz PNFINEKSHLDJIV-LPYMAVHISA-N 0 0 386.171 4.464 40 30 GIEBRN COc1ccc(OCc2nc(SCc3ccccc3C)nc(N)c2C#N)cc1 ZINC000223695306 570324510 /nfs/dbraw/zinc/32/45/10/570324510.db2.gz DJZYMIVWEOQLGK-UHFFFAOYSA-N 0 0 392.484 4.119 40 30 GIEBRN N#C[C@@H]1[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000225644796 570341809 /nfs/dbraw/zinc/34/18/09/570341809.db2.gz GSLJDNRDKBGXJH-BZUAXINKSA-N 0 0 396.693 4.182 40 30 GIEBRN CC(=O)OC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1=O ZINC000118931514 570368629 /nfs/dbraw/zinc/36/86/29/570368629.db2.gz ARFVBIQCDSDJCU-VQYYWAOGSA-N 0 0 388.504 4.197 40 30 GIEBRN COc1ccccc1NC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C ZINC000000838411 570380959 /nfs/dbraw/zinc/38/09/59/570380959.db2.gz QRKSWGKMASDQGL-UHFFFAOYSA-N 0 0 381.413 4.034 40 30 GIEBRN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000224725528 570430048 /nfs/dbraw/zinc/43/00/48/570430048.db2.gz KIZPMNZODJXPKL-UHFFFAOYSA-N 0 0 386.698 4.484 40 30 GIEBRN COC(OC)[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@H](OC(C)=O)[C@@]3(C)CC[C@@H]12 ZINC000025630874 570431998 /nfs/dbraw/zinc/43/19/98/570431998.db2.gz GHVWVOCLUYXNRO-ZNHHMURHSA-N 0 0 390.520 4.049 40 30 GIEBRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@]13O[C@H]3C[C@@H]2c1ccc(=O)oc1 ZINC000068590580 570439562 /nfs/dbraw/zinc/43/95/62/570439562.db2.gz ATLJNLYIJOCWJE-DSAMPTFSSA-N 0 0 384.516 4.258 40 30 GIEBRN C=CCN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225036299 570449193 /nfs/dbraw/zinc/44/91/93/570449193.db2.gz FQILJBHAEFTVJK-UHFFFAOYSA-N 0 0 387.244 4.283 40 30 GIEBRN Cc1ccc(NN=C2c3cc(C(F)(F)F)ccc3N(C3CSC3)C2=O)cc1 ZINC000223743463 570482523 /nfs/dbraw/zinc/48/25/23/570482523.db2.gz VLXMUPIEGOPKLH-ULJHMMPZSA-N 0 0 391.418 4.292 40 30 GIEBRN CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3OC)S2)cc1 ZINC000006869816 570497593 /nfs/dbraw/zinc/49/75/93/570497593.db2.gz WMTGGTLDCSIFMA-RGEXLXHISA-N 0 0 381.501 4.433 40 30 GIEBRN CC(C)(C)OC(=O)N1[C@H](C#N)CCC12CCN(C(=O)OCc1ccccc1)CC2 ZINC000095829445 570518757 /nfs/dbraw/zinc/51/87/57/570518757.db2.gz QBJSHXZRTPYLTA-SFHVURJKSA-N 0 0 399.491 4.081 40 30 GIEBRN COc1cc2cc(C#N)c(SCC(=O)OC3CCCCC3)nc2cc1OC ZINC000001355245 570574071 /nfs/dbraw/zinc/57/40/71/570574071.db2.gz ZVULSDLPVIMBRJ-UHFFFAOYSA-N 0 0 386.473 4.092 40 30 GIEBRN COc1ccc2c(c1)[C@H](NC(=S)Nc1ccc(CC#N)cc1)CC(C)(C)O2 ZINC000225682130 570602685 /nfs/dbraw/zinc/60/26/85/570602685.db2.gz KNDFHPUGUCTKRH-GOSISDBHSA-N 0 0 381.501 4.350 40 30 GIEBRN CCOc1ccc2nc3c(cc2c1)CN(CCO)/C(=N\c1ccccc1)S3 ZINC000004858476 570639388 /nfs/dbraw/zinc/63/93/88/570639388.db2.gz AVOMXQNRZBLAGY-QURGRASLSA-N 0 0 379.485 4.221 40 30 GIEBRN Cc1nc2n(n1)[C@H](c1c[nH]c3ccccc31)C1C(=O)C[C@@H](c3ccccc3)CC1=N2 ZINC000004945112 570646167 /nfs/dbraw/zinc/64/61/67/570646167.db2.gz DWSSTSHOVUXMSV-QMHKHESXSA-N 0 0 395.466 4.484 40 30 GIEBRN CCOc1ccc2nc(SCC(=O)N[C@H]3CCCC[C@H]3C)c(C#N)cc2c1 ZINC000000907362 570724284 /nfs/dbraw/zinc/72/42/84/570724284.db2.gz QBYGBANYOZKBHY-KDOFPFPSSA-N 0 0 383.517 4.292 40 30 GIEBRN Cn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cn1 ZINC000253369264 570732614 /nfs/dbraw/zinc/73/26/14/570732614.db2.gz AKMGOLMVBIBATQ-LBSLFROMSA-N 0 0 382.548 4.386 40 30 GIEBRN C#CCCCc1nc2[nH]c(C(=O)c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1 ZINC000585662426 570749181 /nfs/dbraw/zinc/74/91/81/570749181.db2.gz ZRRBLKLCAVULNS-UHFFFAOYSA-N 0 0 381.435 4.469 40 30 in-vitro GIEBRN O=C1C[C@@H](c2ccco2)CC2=Nc3nc4ccccc4n3[C@@H](c3ccccn3)C12 ZINC000007495990 570759474 /nfs/dbraw/zinc/75/94/74/570759474.db2.gz IVDGEWPNUOIPNN-FPTDNZKUSA-N 0 0 382.423 4.440 40 30 GIEBRN Cc1nc2n(n1)[C@H](c1ccccn1)C1C(=O)C[C@@H](c3ccc(Cl)cc3)CC1=N2 ZINC000007496227 570759653 /nfs/dbraw/zinc/75/96/53/570759653.db2.gz NMHMDHSEQNLVHD-VBKZILBWSA-N 0 0 391.862 4.051 40 30 GIEBRN O=[N+]([O-])c1ccc(-c2ccc(/C=N\c3ccc(N4CCOCC4)cc3)o2)cc1 ZINC000109119304 570770545 /nfs/dbraw/zinc/77/05/45/570770545.db2.gz MCBUBCMSUXMAMF-JCMHNJIXSA-N 0 0 377.400 4.442 40 30 GIEBRN COc1ccc2cc(C#N)c(SCC(=O)Nc3ccccc3Cl)nc2c1 ZINC000001223599 570820585 /nfs/dbraw/zinc/82/05/85/570820585.db2.gz IUIPRRDSHPWYSF-UHFFFAOYSA-N 0 0 383.860 4.499 40 30 GIEBRN CCc1ccc([C@@H]2C3C(=O)C[C@H](C)CC3=Nc3nc(C(F)(F)F)nn32)cc1 ZINC000014164991 570879300 /nfs/dbraw/zinc/87/93/00/570879300.db2.gz LPZDHVAEASJYTE-QLJPJBMISA-N 0 0 376.382 4.127 40 30 GIEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1 ZINC000014397382 570883146 /nfs/dbraw/zinc/88/31/46/570883146.db2.gz WFBGYACWDLVRDB-HNNXBMFYSA-N 0 0 386.879 4.279 40 30 GIEBRN 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@@H]3CC[C@]21C ZINC000257348530 570910377 /nfs/dbraw/zinc/91/03/77/570910377.db2.gz GRLKBPPYPIEWDD-GJQNDEOKSA-N 0 0 384.516 4.431 40 30 GIEBRN C=C(C)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1cccs1)C2 ZINC000585106789 570937207 /nfs/dbraw/zinc/93/72/07/570937207.db2.gz HZZAOLAIRZMWSX-QFIPXVFZSA-N 0 0 390.512 4.071 40 30 GIEBRN Cn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 ZINC000118916051 570993865 /nfs/dbraw/zinc/99/38/65/570993865.db2.gz AKMGOLMVBIBATQ-KJQZQQDSSA-N 0 0 382.548 4.386 40 30 GIEBRN CC1=CC(=O)[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 ZINC000013485697 574413290 /nfs/dbraw/zinc/41/32/90/574413290.db2.gz HIQLOIOGTRDMIW-PWFRSZSWSA-N 0 0 396.483 4.120 40 30 endogenous,in-man GIEBRN Cc1nc(Cl)nc(C(C#N)c2nc3ccccc3s2)c1Br ZINC000003128847 817418291 /nfs/dbraw/zinc/41/82/91/817418291.db2.gz LVZMYAIWCYSECQ-MRVPVSSYSA-N 0 0 379.670 4.466 40 30 GIEBRN C=CCc1cc(/C=N/NC(=S)NCC)cc(OC)c1OCc1ccc(C)cc1 ZINC000006154269 817663628 /nfs/dbraw/zinc/66/36/28/817663628.db2.gz HPPDTCZJARXQGF-ZVHZXABRSA-N 0 0 397.544 4.129 40 30 GIEBRN Cc1ccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)c([N+](=O)[O-])c1 ZINC000006965656 817730174 /nfs/dbraw/zinc/73/01/74/817730174.db2.gz YPSKMJSVHCUSSR-UDWIEESQSA-N 0 0 380.429 4.484 40 30 GIEBRN COc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)cc1 ZINC000008116603 818002922 /nfs/dbraw/zinc/00/29/22/818002922.db2.gz OPRKSFDWPQNZFV-PXLXIMEGSA-N 0 0 397.452 4.222 40 30 GIEBRN COc1cc(-c2c(C#N)c(N)ncc2-c2ccc(C)cc2)cc(OC)c1OC ZINC000034703601 821062528 /nfs/dbraw/zinc/06/25/28/821062528.db2.gz VTGCUKIQIHXGMD-UHFFFAOYSA-N 0 0 375.428 4.204 40 30 GIEBRN CCOc1ccc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc1OCC ZINC000035225344 821064353 /nfs/dbraw/zinc/06/43/53/821064353.db2.gz KGSNPIPFTWHFOU-MTJSOVHGSA-N 0 0 376.840 4.127 40 30 GIEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3O)S2)cc1 ZINC000408532641 231052975 /nfs/dbraw/zinc/05/29/75/231052975.db2.gz OKIKCKYBEIIEJC-DHDCSXOGSA-N 0 0 389.274 4.355 40 30 GIEBRN O=[N+]([O-])c1ccc(C=NN=c2[nH]c3ccccc3s2)c(Br)c1 ZINC000408591305 231070659 /nfs/dbraw/zinc/07/06/59/231070659.db2.gz SUDSKAZMBKOXPC-LZYBPNLTSA-N 0 0 377.223 4.413 40 30 GIEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(-c3ccc(F)cc3F)o2)c([N+](=O)[O-])c1 ZINC000408603437 231076831 /nfs/dbraw/zinc/07/68/31/231076831.db2.gz QUIJRQYSWIEBLG-AWQFTUOYSA-N 0 0 388.286 4.487 40 30 GIEBRN Cc1ccc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1Cl ZINC000408857645 231122629 /nfs/dbraw/zinc/12/26/29/231122629.db2.gz PBRJBWVQUMAZJL-CFRMEGHHSA-N 0 0 395.890 4.213 40 30 GIEBRN 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ZINC000001087370 527636673 /nfs/dbraw/zinc/63/66/73/527636673.db2.gz NGOACGYHBACKPH-KQQUZDAGSA-N 0 0 380.494 4.033 40 30 GIEBRN CC(C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl ZINC000409348842 528093393 /nfs/dbraw/zinc/09/33/93/528093393.db2.gz TZEYBMZPUBGISE-UHFFFAOYSA-N 0 0 392.242 4.078 40 30 GIEBRN CCCCCCCCCCCCNC(=O)C(=O)Nc1ccc2c(c1)OCO2 ZINC000409247827 528123565 /nfs/dbraw/zinc/12/35/65/528123565.db2.gz BOMOWJMEAWQFKL-UHFFFAOYSA-N 0 0 376.497 4.391 40 30 GIEBRN CCOc1c(OC)cc(C#N)cc1C(=O)Nc1ccc(Br)cc1C ZINC000408583112 528184241 /nfs/dbraw/zinc/18/42/41/528184241.db2.gz RRNOSQOZBULRRN-UHFFFAOYSA-N 0 0 389.249 4.289 40 30 GIEBRN CCN(CC)c1ccc(/C=C2\SC(=Nc3ccccc3OC)NC2=O)c(O)c1 ZINC000408720757 528293926 /nfs/dbraw/zinc/29/39/26/528293926.db2.gz CVPLLPKNYFTCKF-UNOMPAQXSA-N 0 0 397.500 4.139 40 30 GIEBRN CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)ccc1OCc1ccccc1 ZINC000169938575 528335512 /nfs/dbraw/zinc/33/55/12/528335512.db2.gz KLULUAMPCWOOMD-OAQYLSRUSA-N 0 0 396.512 4.046 40 30 GIEBRN CCCOc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC ZINC000409035308 528643828 /nfs/dbraw/zinc/64/38/28/528643828.db2.gz JNTZXAKQXMYENS-UYOCIXKTSA-N 0 0 376.272 4.198 40 30 GIEBRN CC/N=C1/S/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)C(=O)N1CC ZINC000408928335 528829722 /nfs/dbraw/zinc/82/97/22/528829722.db2.gz ABADWNWQGMYPHK-QSAFIDALSA-N 0 0 385.445 4.475 40 30 GIEBRN CC[C@@H](C)Nc1nc(C(F)(F)F)cc(=NNc2c(F)c(F)cc(F)c2F)[nH]1 ZINC000329016394 570212621 /nfs/dbraw/zinc/21/26/21/570212621.db2.gz NFENMSSXAUTDCZ-ZCFIWIBFSA-N 0 0 397.298 4.123 40 30 GIEBRN C=CCOc1ccc(Cl)cc1C(=O)N1CCC(O)(c2cccc(C)c2)CC1 ZINC000012290285 570236391 /nfs/dbraw/zinc/23/63/91/570236391.db2.gz CNSGUEDLFCUKCV-UHFFFAOYSA-N 0 0 385.891 4.337 40 30 GIEBRN C[C@@](O)(C#C[C@@](O)(c1ccccc1)C(F)(F)F)c1ccc(C(F)(F)F)cc1 ZINC000016125485 570249353 /nfs/dbraw/zinc/24/93/53/570249353.db2.gz KWHZNOPFOIDNIN-IAGOWNOFSA-N 0 0 388.307 4.366 40 30 GIEBRN CCCC[C@@]1(C(=O)N=C(Nc2ccccc2)Nc2ccccc2)CCOC1=O ZINC000002035554 570272405 /nfs/dbraw/zinc/27/24/05/570272405.db2.gz VTUNRCQVWMUYCA-QFIPXVFZSA-N 0 0 379.460 4.217 40 30 GIEBRN C=CCN1C(=O)[C@@H](CC(=O)c2ccc(F)cc2)S/C1=N/c1ccc(F)cc1 ZINC000006584093 570278048 /nfs/dbraw/zinc/27/80/48/570278048.db2.gz JLESWLOOTYWNIB-HLNJFSBGSA-N 0 0 386.423 4.355 40 30 GIEBRN C/C(=N\CCCCCC/N=C(/C)c1cc(O)ccc1O)c1cc(O)ccc1O ZINC000104229026 570299456 /nfs/dbraw/zinc/29/94/56/570299456.db2.gz AXRDETRSRUTCQN-REPVBDINSA-N 0 0 384.476 4.388 40 30 GIEBRN Cc1cc(Cl)cc2c1NC(=O)[C@]2(O)[C@@H](C(=O)C1=CCC=C=C1)c1ccccc1 ZINC000104285786 570300894 /nfs/dbraw/zinc/30/08/94/570300894.db2.gz LWLQRDQENYMWAO-AUSIDOKSSA-N 0 0 391.854 4.182 40 30 GIEBRN Cc1ccc(CSc2nc(N)c(C#N)c(COc3ccc(C)cc3)n2)cc1 ZINC000223687647 570324097 /nfs/dbraw/zinc/32/40/97/570324097.db2.gz ZGLGIJIXAZTOSP-UHFFFAOYSA-N 0 0 376.485 4.419 40 30 GIEBRN Cc1ccc(CSc2nc(N)c(C#N)c(COc3ccc(F)cc3)n2)cc1 ZINC000223689641 570324102 /nfs/dbraw/zinc/32/41/02/570324102.db2.gz KOJCKBQDRHIUJK-UHFFFAOYSA-N 0 0 380.448 4.249 40 30 GIEBRN COc1ccccc1OCc1nc(SCc2cccc(C)c2)nc(N)c1C#N ZINC000223691562 570324164 /nfs/dbraw/zinc/32/41/64/570324164.db2.gz RQKATYIEMXJVPE-UHFFFAOYSA-N 0 0 392.484 4.119 40 30 GIEBRN CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118926963 570368401 /nfs/dbraw/zinc/36/84/01/570368401.db2.gz ZPTTUFVORSZZFO-LIASLNQGSA-N 0 0 390.495 4.357 40 30 GIEBRN O=[N+]([O-])c1ccc(N=NC(Cc2ccccc2)[C@H](O)Cc2ccccc2)cc1 ZINC000004701141 570394834 /nfs/dbraw/zinc/39/48/34/570394834.db2.gz QOKBYRYSSUNEBZ-KEPZKYLNSA-N 0 0 375.428 4.209 40 30 GIEBRN C=CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(OCC)cc1 ZINC000224608909 570420878 /nfs/dbraw/zinc/42/08/78/570420878.db2.gz ZLBMGOPSUQYSRD-UHFFFAOYSA-N 0 0 396.852 4.028 40 30 GIEBRN C=CCN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Br)cc1 ZINC000224724186 570429120 /nfs/dbraw/zinc/42/91/20/570429120.db2.gz RMLSTIJCBISURO-UHFFFAOYSA-N 0 0 380.307 4.447 40 30 GIEBRN C=CCN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224790180 570433105 /nfs/dbraw/zinc/43/31/05/570433105.db2.gz VFEKVROZCOENSV-UHFFFAOYSA-N 0 0 390.461 4.072 40 30 GIEBRN C=CCN(c1cccc(OCC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000224967627 570443973 /nfs/dbraw/zinc/44/39/73/570443973.db2.gz HUWRGJUSLJQRMO-UHFFFAOYSA-N 0 0 381.881 4.129 40 30 GIEBRN C=CCN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225082563 570451968 /nfs/dbraw/zinc/45/19/68/570451968.db2.gz YPTHZUUWRXHXNU-UHFFFAOYSA-N 0 0 380.853 4.246 40 30 GIEBRN C#CCOC(=O)c1cc2nc(-c3ccccc3Cl)[nH]c2c(Br)c1 ZINC000226344152 570460294 /nfs/dbraw/zinc/46/02/94/570460294.db2.gz UVCVLJRJOXXLCA-UHFFFAOYSA-N 0 0 389.636 4.436 40 30 GIEBRN CCN(CC)c1ccc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc1 ZINC000408761563 570470553 /nfs/dbraw/zinc/47/05/53/570470553.db2.gz GCZJYUYLGGRWSB-RGEXLXHISA-N 0 0 381.501 4.433 40 30 GIEBRN C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1COC1=C[C@@H]2OC(=O)CC=C2C=C1 ZINC000253477367 570483736 /nfs/dbraw/zinc/48/37/36/570483736.db2.gz FKBRWBRHJLISDV-RSBOXOOMSA-N 0 0 384.516 4.468 40 30 GIEBRN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 ZINC000000876801 570504208 /nfs/dbraw/zinc/50/42/08/570504208.db2.gz OSATXUYCHNNCTA-OAQYLSRUSA-N 0 0 394.496 4.363 40 30 GIEBRN COc1ccccc1/C=C1/SC(=Nc2ccc(Cl)cc2[N+](=O)[O-])NC1=O ZINC000408755220 570545059 /nfs/dbraw/zinc/54/50/59/570545059.db2.gz ZPMMBRHBVYSPMO-OVCLIPMQSA-N 0 0 389.820 4.148 40 30 GIEBRN N#CCc1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1 ZINC000225577490 570590323 /nfs/dbraw/zinc/59/03/23/570590323.db2.gz YTUAYEFAXYZAQX-UHFFFAOYSA-N 0 0 385.870 4.396 40 30 GIEBRN COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=S)Nc1ccc(CC#N)cc1 ZINC000225686336 570603157 /nfs/dbraw/zinc/60/31/57/570603157.db2.gz MSCVJXUSDZHXGL-GOSISDBHSA-N 0 0 381.501 4.350 40 30 GIEBRN CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1cccc(C)c1 ZINC000005476011 570604395 /nfs/dbraw/zinc/60/43/95/570604395.db2.gz ORVDRRNDKJXOGB-UHFFFAOYSA-N 0 0 389.249 4.045 40 30 GIEBRN COc1ccc(C)cc1NC(=O)CSc1nc2cc(C)ccc2cc1C#N ZINC000004848993 570635197 /nfs/dbraw/zinc/63/51/97/570635197.db2.gz NGPSHOYDTASNRE-UHFFFAOYSA-N 0 0 377.469 4.463 40 30 GIEBRN CCOCCC/N=C1/Sc2nc3c(ccc(C)c3C)cc2CN1CCOC ZINC000004858995 570639783 /nfs/dbraw/zinc/63/97/83/570639783.db2.gz UYKAKCLLFKGQOA-QURGRASLSA-N 0 0 387.549 4.188 40 30 GIEBRN C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccccc1F ZINC000033664310 570646742 /nfs/dbraw/zinc/64/67/42/570646742.db2.gz YGEAOCUWVUKGLE-UHFFFAOYSA-N 0 0 382.464 4.309 40 30 GIEBRN Ic1cccc(C=NNc2nc3ccccc3s2)c1 ZINC000059426531 570657044 /nfs/dbraw/zinc/65/70/44/570657044.db2.gz FEKPKTHZJFSRJW-CXUHLZMHSA-N 0 0 379.226 4.347 40 30 GIEBRN Cc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)cc1 ZINC000408777629 570683167 /nfs/dbraw/zinc/68/31/67/570683167.db2.gz DPYTXRSIWOHUIM-ZMOGYAJESA-N 0 0 389.455 4.210 40 30 GIEBRN COCc1cc(C)nc(N=NCc2c(OC)ccc3ccc(OC)cc32)c1C#N ZINC000409008515 570694003 /nfs/dbraw/zinc/69/40/03/570694003.db2.gz XJLCEOFXDINYLC-MSXFZWOLSA-N 0 0 390.443 4.025 40 30 GIEBRN CCCCCCCCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC ZINC000017465824 570705209 /nfs/dbraw/zinc/70/52/09/570705209.db2.gz MJJFHXRBLZMOIC-UHFFFAOYSA-N 0 0 385.545 4.299 40 30 GIEBRN Cc1cnccc1CN1CCCC[C@@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293748 570718888 /nfs/dbraw/zinc/71/88/88/570718888.db2.gz LPFZDDFNQNXHNU-JOCHJYFZSA-N 0 0 399.502 4.226 40 30 GIEBRN Cc1cncc(CN2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c1 ZINC000585294440 570720203 /nfs/dbraw/zinc/72/02/03/570720203.db2.gz FOSGKQQLWGYYOW-SFHVURJKSA-N 0 0 376.489 4.194 40 30 GIEBRN C[C@@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]3CC/C(=C\c4ccco4)C(=O)[C@@H]3C[C@@H](O)[C@@H]12 ZINC000004533308 570728784 /nfs/dbraw/zinc/72/87/84/570728784.db2.gz ZSHIOALVDOKIOB-JDHQRIJOSA-N 0 0 384.516 4.216 40 30 GIEBRN COC(=O)c1ccc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1 ZINC000008277517 570766921 /nfs/dbraw/zinc/76/69/21/570766921.db2.gz HXUJBGYJRIOQNQ-MHWRWJLKSA-N 0 0 386.860 4.327 40 30 GIEBRN COC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000169795729 570786010 /nfs/dbraw/zinc/78/60/10/570786010.db2.gz RNUVBJRAVQTBJO-UHFFFAOYSA-N 0 0 390.120 4.211 40 30 GIEBRN N#C[C@@H]1[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218237479 570818050 /nfs/dbraw/zinc/81/80/50/570818050.db2.gz GSLJDNRDKBGXJH-OWCLPIDISA-N 0 0 396.693 4.182 40 30 GIEBRN CC(=O)c1ccc(NC(=O)CSc2nc3ccc(C)cc3cc2C#N)cc1 ZINC000001222315 570820422 /nfs/dbraw/zinc/82/04/22/570820422.db2.gz JFJVYKKQOXJGHD-UHFFFAOYSA-N 0 0 375.453 4.348 40 30 GIEBRN C=CCSc1nnc(NC(=O)[C@H](CC)Oc2ccc3c(c2)CCCC3)s1 ZINC000223143066 571094098 /nfs/dbraw/zinc/09/40/98/571094098.db2.gz USFMAVGXUAFACN-INIZCTEOSA-N 0 0 389.546 4.491 40 30 GIEBRN COc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc1 ZINC000003065503 817416942 /nfs/dbraw/zinc/41/69/42/817416942.db2.gz FVUJVXJQQYZJGR-FCQUAONHSA-N 0 0 394.496 4.043 40 30 GIEBRN CC/N=C1\S[C@H](Cc2ccccc2OCc2cccc(F)c2)C(=O)N1CC ZINC000006348086 817681011 /nfs/dbraw/zinc/68/10/11/817681011.db2.gz DUOQAYFVCWDFLV-HVSLCEISSA-N 0 0 386.492 4.287 40 30 GIEBRN N#Cc1c(N)nc(SCC(=O)c2ccc(F)cc2)c(C#N)c1-c1ccccc1 ZINC000019117338 818585198 /nfs/dbraw/zinc/58/51/98/818585198.db2.gz HMBYAJNDLDITKJ-UHFFFAOYSA-N 0 0 388.427 4.188 40 30 GIEBRN COc1cc(-c2cc(-c3ccc(Br)cc3)nc(N)c2C#N)ccc1O ZINC000019095744 818585242 /nfs/dbraw/zinc/58/52/42/818585242.db2.gz OHKXNQTXFKBGNE-UHFFFAOYSA-N 0 0 396.244 4.346 40 30 GIEBRN CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1ccccc1Cl ZINC000019928265 818608334 /nfs/dbraw/zinc/60/83/34/818608334.db2.gz YYVDGLCJEILFMY-UHFFFAOYSA-N 0 0 397.891 4.221 40 30 GIEBRN C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]3CC/C(=C\c4ccco4)C(=O)[C@@H]3C[C@@H](O)[C@@H]12 ZINC000004533309 230835594 /nfs/dbraw/zinc/83/55/94/230835594.db2.gz ZSHIOALVDOKIOB-RZIQQFPFSA-N 0 0 384.516 4.216 40 30 GIEBRN O=C1C=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Nc2ccccc2N1 ZINC000103781584 231014608 /nfs/dbraw/zinc/01/46/08/231014608.db2.gz AMDFTORKASKHLG-UHFFFAOYSA-N 0 0 378.194 4.403 40 30 GIEBRN COCc1cc(C)nc(SCC(=O)Nc2ccccc2C(F)F)c1C#N ZINC000408543847 231055946 /nfs/dbraw/zinc/05/59/46/231055946.db2.gz RVBHMRWRRAVATP-UHFFFAOYSA-N 0 0 377.416 4.077 40 30 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C=CCSc1ccccc1C(=O)N[C@@H](CC)c1ccc(S(C)(=O)=O)cc1 ZINC000219818726 203791270 /nfs/dbraw/zinc/79/12/70/203791270.db2.gz VQHARJDLDIVCHP-SFHVURJKSA-N 0 0 389.542 4.249 40 30 GIEBRN C#C[C@]1(OC(C)=O)CC[C@H]2[C@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@@]21C ZINC000090627914 203830490 /nfs/dbraw/zinc/83/04/90/203830490.db2.gz UQWZWQYTKPEDAK-DFWAIWNTSA-N 0 0 380.484 4.403 40 30 GIEBRN COc1ccc([C@H]2[C@H](C(=O)C3CC3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000003878645 204021524 /nfs/dbraw/zinc/02/15/24/204021524.db2.gz NBVZVCGNWUPXLQ-XPWALMASSA-N 0 0 395.462 4.076 40 30 GIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(F)cc1 ZINC000004189399 204031642 /nfs/dbraw/zinc/03/16/42/204031642.db2.gz RTLPBYJEMADABF-UOXRKKOCSA-N 0 0 380.419 4.057 40 30 GIEBRN CC(=O)C1=C(Nc2ccccc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccccc1F ZINC000004904641 204088781 /nfs/dbraw/zinc/08/87/81/204088781.db2.gz VWBAYPZVCVNMJW-RJGXRXQPSA-N 0 0 381.447 4.224 40 30 GIEBRN CC[C@@H](Sc1nc(-c2ccccc2)ccc1C#N)C(=O)Nc1nnc(C)s1 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/nfs/dbraw/zinc/07/43/20/206074320.db2.gz PWEYWKBBNVRBEG-UHFFFAOYSA-N 0 0 392.455 4.333 40 30 GIEBRN Cc1cccc(C2(C(=O)Nc3ccc(OC(C)C)cc3C#N)CCOCC2)c1 ZINC000225772594 206074810 /nfs/dbraw/zinc/07/48/10/206074810.db2.gz HOONCHUWUFPJHX-UHFFFAOYSA-N 0 0 378.472 4.341 40 30 GIEBRN CC(C)Oc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)c(C#N)c1 ZINC000225776522 206075983 /nfs/dbraw/zinc/07/59/83/206075983.db2.gz BLDQWDHPHXIHLL-UHFFFAOYSA-N 0 0 382.435 4.171 40 30 GIEBRN CCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C#N ZINC000225776315 206076471 /nfs/dbraw/zinc/07/64/71/206076471.db2.gz XPZXELDZKUTEPK-UHFFFAOYSA-N 0 0 382.435 4.173 40 30 GIEBRN COc1ccccc1OCCn1c(C#N)cc(N)c1Cc1cccc(Cl)c1 ZINC000225862768 206082774 /nfs/dbraw/zinc/08/27/74/206082774.db2.gz VRDGHJJLSWJGOZ-UHFFFAOYSA-N 0 0 381.863 4.274 40 30 GIEBRN N#Cc1cccc(CN2CCOC[C@H]2c2nc(-c3ccc(Cl)s3)c[nH]2)c1 ZINC000096296175 206120713 /nfs/dbraw/zinc/12/07/13/206120713.db2.gz ZTUNSYYNDPQYCE-INIZCTEOSA-N 0 0 384.892 4.237 40 30 biogenic,in-vitro GIEBRN CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@@H]2c1cccc(OCc2ccccc2)c1 ZINC000006053347 206218668 /nfs/dbraw/zinc/21/86/68/206218668.db2.gz DJVRCVROTCDSOB-OAQYLSRUSA-N 0 0 376.456 4.263 40 30 GIEBRN COc1cc(N2CCOCC2)ccc1/C=N\c1ccc(C)cc1Br ZINC000409220831 532958341 /nfs/dbraw/zinc/95/83/41/532958341.db2.gz GMJXVRYXKNBYTP-BKUYFWCQSA-N 0 0 389.293 4.353 40 30 GIEBRN COc1ccc([C@H]2C3=C(NC4=C2C(=O)CCC4)c2ccccc2C3=O)cc1OC ZINC000104740976 533201589 /nfs/dbraw/zinc/20/15/89/533201589.db2.gz AQWNCLDMYQTLAB-HXUWFJFHSA-N 0 0 387.435 4.005 40 30 GIEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1c(C)[nH]c2ccccc21 ZINC000408790285 533268371 /nfs/dbraw/zinc/26/83/71/533268371.db2.gz VLOUKFKQTIZPCC-FQEVSTJZSA-N 0 0 384.435 4.218 40 30 GIEBRN COc1ccc(C)cc1/N=C\c1ccc(OCC(=O)NCc2ccco2)cc1 ZINC000408801702 533377928 /nfs/dbraw/zinc/37/79/28/533377928.db2.gz VGKSREPLCBQGFK-QRVIBDJDSA-N 0 0 378.428 4.042 40 30 GIEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cn(C)c3ccccc23)S1 ZINC000408883989 533392612 /nfs/dbraw/zinc/39/26/12/533392612.db2.gz SKJZUSUKYIYTFM-ODLFYWEKSA-N 0 0 377.469 4.387 40 30 GIEBRN COc1cc(C=NNc2nc3ccccc3s2)ccc1OCC(=O)OC(C)C ZINC000408600209 533485024 /nfs/dbraw/zinc/48/50/24/533485024.db2.gz AIPHOAUUAZPKCB-NHDPSOOVSA-N 0 0 399.472 4.081 40 30 GIEBRN COc1ccc(OC)c([C@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CCC3)c1 ZINC000004944883 136194232 /nfs/dbraw/zinc/19/42/32/136194232.db2.gz QQPZIJRVKBVNNT-GOSISDBHSA-N 0 0 377.440 4.231 40 30 GIEBRN COC(=O)c1cccc(/N=C/c2ccccc2I)c1C ZINC000408550899 534252687 /nfs/dbraw/zinc/25/26/87/534252687.db2.gz KNZVBAYIVUNIPJ-VCHYOVAHSA-N 0 0 379.197 4.137 40 30 GIEBRN COC(=O)c1cccc(-n2c(C)cc(C=NNc3ccc([N+](=O)[O-])cc3)c2C)c1 ZINC000408909163 534252839 /nfs/dbraw/zinc/25/28/39/534252839.db2.gz FILFTVKYUKKMQI-XKZIYDEJSA-N 0 0 392.415 4.235 40 30 GIEBRN C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)CC)C1 ZINC000019498621 518931340 /nfs/dbraw/zinc/93/13/40/518931340.db2.gz MMVHAHADICSDMZ-QHCPKHFHSA-N 0 0 396.556 4.279 40 30 GIEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CCCN(C(=O)CC)C1 ZINC000072391293 518931344 /nfs/dbraw/zinc/93/13/44/518931344.db2.gz QIPYOEKNBHHAPC-VWLOTQADSA-N 0 0 390.527 4.217 40 30 GIEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cccc(OCC)c1 ZINC000020672370 518973159 /nfs/dbraw/zinc/97/31/59/518973159.db2.gz RPPDAHZHNJLPGR-OAQYLSRUSA-N 0 0 389.455 4.453 40 30 GIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000008022422 519762394 /nfs/dbraw/zinc/76/23/94/519762394.db2.gz LRHYGAAQXDFBHT-FQEVSTJZSA-N 0 0 397.446 4.219 40 30 GIEBRN CCCCCCCCCCCC1=C(NCCO)C(=O)C=C(NCCO)C1=O ZINC000100393423 519986147 /nfs/dbraw/zinc/98/61/47/519986147.db2.gz MUUSYXIDDQGINR-ZOQFAHOPSA-N 0 0 380.529 4.042 40 30 biogenic,in-vitro GIEBRN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000100495276 520814304 /nfs/dbraw/zinc/81/43/04/520814304.db2.gz FZFSQEQGENJAEG-OAQYLSRUSA-N 0 0 396.531 4.308 40 30 GIEBRN CCOc1ccc([C@H]2C(C(C)=O)C(C)=Nc3nc4ccccc4n32)cc1OC ZINC000020797178 521269024 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C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)C1=O ZINC000409127902 526405460 /nfs/dbraw/zinc/40/54/60/526405460.db2.gz QYJWZOUENFFBBX-CXUHLZMHSA-N 0 0 390.270 4.480 40 30 GIEBRN O=C1C(=NNc2cc(Cl)cc(Cl)c2)c2ccccc2N1C1CSC1 ZINC000223717763 526947614 /nfs/dbraw/zinc/94/76/14/526947614.db2.gz JYWXZPGTEVYKBH-PGMHBOJBSA-N 0 0 378.284 4.272 40 30 GIEBRN C#CCOc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1 ZINC000409231248 527092891 /nfs/dbraw/zinc/09/28/91/527092891.db2.gz ITQANPPKWRMCJB-QSAWGAGVSA-N 0 0 380.444 4.462 40 30 GIEBRN C#CCOc1ccc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC ZINC000409097730 527093279 /nfs/dbraw/zinc/09/32/79/527093279.db2.gz OJPNXOJHFWXSIB-SSDVNMTOSA-N 0 0 393.321 4.080 40 30 GIEBRN CC(=O)Oc1cccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1 ZINC000409302590 527119803 /nfs/dbraw/zinc/11/98/03/527119803.db2.gz GMICDYKWJBTRIT-UHFFFAOYSA-N 0 0 389.455 4.252 40 30 GIEBRN C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(Br)c1O ZINC000408846567 527229182 /nfs/dbraw/zinc/22/91/82/527229182.db2.gz 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ZINC000408749597 528358695 /nfs/dbraw/zinc/35/86/95/528358695.db2.gz HYWOEIRUAWFVPP-UUYOSTAYSA-N 0 0 379.420 4.242 40 30 GIEBRN CC/N=C1\S/C(=C\c2ccc(-c3cc(C(=O)OC)ccc3C)o2)C(=O)N1CC ZINC000408854548 528829991 /nfs/dbraw/zinc/82/99/91/528829991.db2.gz ICTILNNQLLPKCF-VOSKWGSBSA-N 0 0 398.484 4.354 40 30 GIEBRN CCN1C(=O)/C(=C\c2cccc(OC)c2OC)S/C1=N/c1ccc(OC)cc1 ZINC000409233583 528945282 /nfs/dbraw/zinc/94/52/82/528945282.db2.gz GMZQWHXGUIFCPT-UBIDFSEFSA-N 0 0 398.484 4.336 40 30 GIEBRN CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000409066323 528953809 /nfs/dbraw/zinc/95/38/09/528953809.db2.gz LDDXJKZCNXDXKH-YBFXNURJSA-N 0 0 394.452 4.202 40 30 GIEBRN CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO1 ZINC000005247706 560111123 /nfs/dbraw/zinc/11/11/23/560111123.db2.gz SWJLTKXURNHVHE-RSFMTLALSA-N 0 0 390.863 4.300 40 30 biogenic,in-vitro GIEBRN C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@]13O[C@@H]3C[C@@H]2c1ccc(=O)oc1 ZINC000006482584 570210705 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C=CCOc1cccc(NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)c1 ZINC000223576848 570295054 /nfs/dbraw/zinc/29/50/54/570295054.db2.gz KDTWADMJXWTCGX-UHFFFAOYSA-N 0 0 375.490 4.493 40 30 GIEBRN C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1csc(N)n1 ZINC000118915681 570367090 /nfs/dbraw/zinc/36/70/90/570367090.db2.gz OLFQKPLZTHOKAV-XAEAAPDTSA-N 0 0 386.561 4.142 40 30 in-vitro GIEBRN C=CCSc1ccccc1C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC ZINC000219809044 570373498 /nfs/dbraw/zinc/37/34/98/570373498.db2.gz MHLNDSLWKKZPTP-UHFFFAOYSA-N 0 0 387.457 4.021 40 30 GIEBRN C=CCN(c1ccc(C(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224369143 570398801 /nfs/dbraw/zinc/39/88/01/570398801.db2.gz SJHLQGTYVRQRNQ-UHFFFAOYSA-N 0 0 392.480 4.320 40 30 GIEBRN C=CCN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc2ccccc2c1 ZINC000225050011 570450186 /nfs/dbraw/zinc/45/01/86/570450186.db2.gz NXCIVDLQXJBOHO-UHFFFAOYSA-N 0 0 383.469 4.238 40 30 GIEBRN O=C1C(=NNc2ccc(Cl)cc2Cl)c2ccccc2N1C1CSC1 ZINC000223717680 570481116 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397.412 4.138 40 30 GIEBRN N#Cc1cc2cc3c(cc2nc1SCC(=O)c1ccc(Cl)cc1)OCO3 ZINC000035289046 206627043 /nfs/dbraw/zinc/62/70/43/206627043.db2.gz DUXMMWWVEYLCKM-UHFFFAOYSA-N 0 0 382.828 4.464 40 30 GIEBRN COc1ccc(C(=O)[C@H]2O[C@H]2c2csc(C)n2)c(OCc2ccccc2)c1 ZINC000005748720 206627512 /nfs/dbraw/zinc/62/75/12/206627512.db2.gz GGYZYJRALXQSLM-LEWJYISDSA-N 0 0 381.453 4.362 40 30 GIEBRN CC1(N=Cc2cc(Cl)ccc2O)COP(=O)(Nc2ccccc2)OC1 ZINC000018066843 207092684 /nfs/dbraw/zinc/09/26/84/207092684.db2.gz KYHPHLIMSYBBBD-VXLYETTFSA-N 0 0 380.768 4.490 40 30 GIEBRN C=CCOc1c(Cl)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC ZINC000020196438 207182377 /nfs/dbraw/zinc/18/23/77/207182377.db2.gz WMIWTOGRWDIEKW-YDZHTSKRSA-N 0 0 390.867 4.054 40 30 GIEBRN CCOC(=O)C(N=Nc1nc(C(F)(F)F)nc2ccccc21)c1ccccc1 ZINC000038663358 207313774 /nfs/dbraw/zinc/31/37/74/207313774.db2.gz MYOCGBVMLJTBCU-MFKUBSTISA-N 0 0 388.349 4.028 40 30 GIEBRN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(O)c1 ZINC000004993245 208547048 /nfs/dbraw/zinc/54/70/48/208547048.db2.gz DQWCDZAMVHJHKI-QFIPXVFZSA-N 0 0 388.467 4.307 40 30 GIEBRN N#Cc1c(N)n(-c2cc(C(F)(F)F)ccn2)nc1-c1cccc(C(F)(F)F)c1 ZINC000039955235 209093391 /nfs/dbraw/zinc/09/33/91/209093391.db2.gz AWZWVSUOVWZHFN-UHFFFAOYSA-N 0 0 397.282 4.426 40 30 GIEBRN COc1ccc(/N=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)c(OC)c1 ZINC000408800229 533251671 /nfs/dbraw/zinc/25/16/71/533251671.db2.gz NZYRUKFFRYTPNE-IWIPYMOSSA-N 0 0 396.487 4.282 40 30 GIEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1c(C)[nH]c2ccccc21 ZINC000408790286 533268354 /nfs/dbraw/zinc/26/83/54/533268354.db2.gz VLOUKFKQTIZPCC-HXUWFJFHSA-N 0 0 384.435 4.218 40 30 GIEBRN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@]13O[C@@H]3C[C@H]2c1ccc(=O)oc1 ZINC000261499976 209079813 /nfs/dbraw/zinc/07/98/13/209079813.db2.gz ATLJNLYIJOCWJE-KGBCUYMLSA-N 0 0 384.516 4.258 40 30 GIEBRN Cc1cc(/C=N/NC(N)=S)cc(C)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408853172 534014539 /nfs/dbraw/zinc/01/45/39/534014539.db2.gz ZCSIKOMIQVOHPI-ODCIPOBUSA-N 0 0 382.316 4.356 40 30 GIEBRN COC(=O)c1ccc([C@@H]2Nc3c(C#N)cc([N+](=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000408766035 534242460 /nfs/dbraw/zinc/24/24/60/534242460.db2.gz OCBNSIIEHOIDRM-AOIWGVFYSA-N 0 0 375.384 4.080 40 30 GIEBRN C=CCN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224757926 518809986 /nfs/dbraw/zinc/80/99/86/518809986.db2.gz JIAQWHBCWCCMDR-UHFFFAOYSA-N 0 0 387.244 4.283 40 30 GIEBRN CCOc1cc(/C=N\O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000100250315 520646905 /nfs/dbraw/zinc/64/69/05/520646905.db2.gz HBRBBCPACXHGRX-NVMNQCDNSA-N 0 0 395.209 4.143 40 30 GIEBRN CCCCOC(=O)C(O)=C(C[C@@H](CC)C(=O)c1ccccc1)C(=O)C=C(C)C ZINC000102981915 520701078 /nfs/dbraw/zinc/70/10/78/520701078.db2.gz DQZGZYQZVCPIBC-IEBWSBKVSA-N 0 0 386.488 4.350 40 30 GIEBRN CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cn(CC)c3ccccc13)C2=O ZINC000028182595 520805779 /nfs/dbraw/zinc/80/57/79/520805779.db2.gz OPUIXXXAKQMIGH-NHDPSOOVSA-N 0 0 391.423 4.219 40 30 GIEBRN CCOc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(O)c(OCC)c2)S1 ZINC000012032392 521450442 /nfs/dbraw/zinc/45/04/42/521450442.db2.gz WRCQNSUDCJRRLW-LDADJPATSA-N 0 0 384.457 4.081 40 30 GIEBRN O=C(Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1)c1ccc(Cl)cc1 ZINC000408887112 534566883 /nfs/dbraw/zinc/56/68/83/534566883.db2.gz NZILDAYHPYJFCU-SSDVNMTOSA-N 0 0 396.790 4.308 40 30 GIEBRN COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@H]1CC=C(C)C[C@H]1C)N(C)CC3)OCO2 ZINC000095344626 521887797 /nfs/dbraw/zinc/88/77/97/521887797.db2.gz FKYITSOBJSHMDA-KVOUSDQISA-N 0 0 397.515 4.461 40 30 GIEBRN O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccccc1Br ZINC000059105828 534781050 /nfs/dbraw/zinc/78/10/50/534781050.db2.gz ZSMDTKBLNZVYKB-NTEUORMPSA-N 0 0 377.238 4.480 40 30 GIEBRN Cc1csc(N=NCc2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000409070841 534824314 /nfs/dbraw/zinc/82/43/14/534824314.db2.gz NJWDKUCLHDNPMF-VXLYETTFSA-N 0 0 382.401 4.025 40 30 GIEBRN COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000066091504 525384991 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40 30 GIEBRN C=CCNC(=S)Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1 ZINC000408978397 526664367 /nfs/dbraw/zinc/66/43/67/526664367.db2.gz ZJVPXFFASRCCOV-UHFFFAOYSA-N 0 0 396.479 4.352 40 30 GIEBRN C=CCNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCCC[C@@H]2C)n1 ZINC000225925131 526664392 /nfs/dbraw/zinc/66/43/92/526664392.db2.gz ZJLJOJQLLYFQND-HNNXBMFYSA-N 0 0 383.521 4.120 40 30 GIEBRN O=C1C(=NNc2cc(Cl)cc(Cl)c2)c2cc(F)ccc2N1C1CSC1 ZINC000223753117 526948558 /nfs/dbraw/zinc/94/85/58/526948558.db2.gz WLDNVCVTKWSHRS-JWGURIENSA-N 0 0 396.274 4.411 40 30 GIEBRN C=CCSc1nnc(NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)s1 ZINC000039989284 527014070 /nfs/dbraw/zinc/01/40/70/527014070.db2.gz YFGQLZOKYPFRCJ-NSHDSACASA-N 0 0 383.926 4.492 40 30 GIEBRN C#CCOc1c(Cl)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OCC ZINC000409083171 527087677 /nfs/dbraw/zinc/08/76/77/527087677.db2.gz KRFXOKGFFVSWFB-WJDWOHSUSA-N 0 0 381.815 4.095 40 30 GIEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CCCC)C2=O)cc1Br ZINC000409057919 527092391 /nfs/dbraw/zinc/09/23/91/527092391.db2.gz LWWHBGPUTZYWMZ-PTNGSMBKSA-N 0 0 394.290 4.298 40 30 GIEBRN C=CCc1cc(C(=O)Nc2ccc(I)cc2)ccc1OC ZINC000408705746 527233341 /nfs/dbraw/zinc/23/33/41/527233341.db2.gz MSFTXINPVQUWCY-UHFFFAOYSA-N 0 0 393.224 4.281 40 30 GIEBRN O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(C(F)(F)F)cc1 ZINC000059663440 527260855 /nfs/dbraw/zinc/26/08/55/527260855.db2.gz DUZJLCSJOMUMJW-UHFFFAOYSA-N 0 0 392.223 4.169 40 30 GIEBRN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 ZINC000006456605 527327053 /nfs/dbraw/zinc/32/70/53/527327053.db2.gz IMNRGZUBQDOXSC-UHFFFAOYSA-N 0 0 392.528 4.403 40 30 GIEBRN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccccc1O ZINC000408600468 527336944 /nfs/dbraw/zinc/33/69/44/527336944.db2.gz ZHAWLWIOKZIPHU-UHFFFAOYSA-N 0 0 394.500 4.184 40 30 GIEBRN CC(N=Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cccc([N+](=O)[O-])c1 ZINC000409054573 527539271 /nfs/dbraw/zinc/53/92/71/527539271.db2.gz SJYXOABZSVFACU-YBFXNURJSA-N 0 0 383.389 4.463 40 30 GIEBRN CCCCCCCCCC(=O)N1C[C@H](c2ccccc2)[C@@H](C(=O)OCC)C1=O 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CCOc1cc2c(cc1/C=C1/SC(=Nc3ccc(CC)cc3)NC1=O)OCO2 ZINC000409099769 528338200 /nfs/dbraw/zinc/33/82/00/528338200.db2.gz LLYQOEKLFOCAFM-VXLYETTFSA-N 0 0 396.468 4.268 40 30 GIEBRN CCN1C(=O)/C(=C\c2ccc(OC)cc2OC)S/C1=N/c1ccc(F)cc1 ZINC000409242679 528946052 /nfs/dbraw/zinc/94/60/52/528946052.db2.gz XPAAXCLJVXRFFJ-HZMZRVLWSA-N 0 0 386.448 4.467 40 30 GIEBRN COc1ccc([C@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CCC3)c(OC)c1 ZINC000004944945 536937421 /nfs/dbraw/zinc/93/74/21/536937421.db2.gz RNIOJNOESRZPAG-GOSISDBHSA-N 0 0 395.430 4.371 40 30 GIEBRN CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000004537828 560198603 /nfs/dbraw/zinc/19/86/03/560198603.db2.gz ZPTTUFVORSZZFO-WXLIAARGSA-N 0 0 390.495 4.357 40 30 in-vitro GIEBRN C=CCN1CCc2cc(-c3cncn3[C@@H](C)Cc3c(C)nn(C)c3C)ccc21 ZINC000019719371 570282889 /nfs/dbraw/zinc/28/28/89/570282889.db2.gz IEKQKBKOESHVHD-INIZCTEOSA-N 0 0 375.520 4.253 40 30 GIEBRN CCOc1ccc2cc(C#N)c(SCC(=O)Nc3ccccc3OC)nc2c1 ZINC000035290830 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CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000001628386 206386608 /nfs/dbraw/zinc/38/66/08/206386608.db2.gz ZPTTUFVORSZZFO-ZTHGNWFUSA-N 0 0 390.495 4.357 40 30 GIEBRN CC(=O)S[C@@H]1CC(=O)C=C2CC[C@H]3[C@H]4CCC(=O)O[C@]4(C)CC[C@H]3[C@@]21C ZINC000004429073 206521001 /nfs/dbraw/zinc/52/10/01/206521001.db2.gz LKDYVUDIVKQQJE-KGENDAAVSA-N 0 0 376.518 4.072 40 30 GIEBRN Clc1ccc(N=NCCc2nnnn2-c2ccc(Cl)c(Cl)c2)cc1 ZINC000005944835 206634948 /nfs/dbraw/zinc/63/49/48/206634948.db2.gz COTRNMTZBFUEPT-UFWORHAWSA-N 0 0 381.654 4.263 40 30 GIEBRN CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)cc1 ZINC000006869768 206688297 /nfs/dbraw/zinc/68/82/97/206688297.db2.gz PLOZVDQALNAKCJ-HKWRFOASSA-N 0 0 394.544 4.490 40 30 GIEBRN CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccc(Cl)cc3)c2C)C1=O ZINC000016682313 207075986 /nfs/dbraw/zinc/07/59/86/207075986.db2.gz KWWULZSWCXKQTL-WOJGMQOQSA-N 0 0 384.863 4.098 40 30 GIEBRN COc1cc(N2CCCCC2)ccc1/C=N/c1ccc(N2CCOCC2)cc1 ZINC000409235249 532954258 /nfs/dbraw/zinc/95/42/58/532954258.db2.gz ZFPZUPCABGBOHM-HKOYGPOVSA-N 0 0 379.504 4.273 40 30 GIEBRN CC(=O)c1nnn(-c2cc(C#N)c(C#N)cc2/C=C/c2ccc(Cl)cc2)c1C ZINC000078549758 208063742 /nfs/dbraw/zinc/06/37/42/208063742.db2.gz JVCBZTSARUMPLU-ZZXKWVIFSA-N 0 0 387.830 4.345 40 30 GIEBRN COc1ccc2cc(C#N)c(SCC(=O)N3CCCc4ccccc43)nc2c1 ZINC000001223608 208490250 /nfs/dbraw/zinc/49/02/50/208490250.db2.gz XLMNBSNNGCXLGB-UHFFFAOYSA-N 0 0 389.480 4.187 40 30 GIEBRN COc1cccc(NC(=O)CSc2nc3c(C)cc(C)cc3cc2C#N)c1 ZINC000004849156 208545973 /nfs/dbraw/zinc/54/59/73/208545973.db2.gz VKPOZLWYFWLJKR-UHFFFAOYSA-N 0 0 377.469 4.463 40 30 GIEBRN COc1ccc(/C=N/Nc2ncc(-c3cc4ccccc4oc3=O)s2)cc1 ZINC000005414780 208671678 /nfs/dbraw/zinc/67/16/78/208671678.db2.gz PEKYSGGBXFCNTC-SSDVNMTOSA-N 0 0 377.425 4.371 40 30 GIEBRN N#Cc1c(N)nc(-c2ccc(Br)cc2)cc1-c1ccc2c(c1)OCO2 ZINC000019832473 208805778 /nfs/dbraw/zinc/80/57/78/208805778.db2.gz CJNZMIFVPVRVPX-UHFFFAOYSA-N 0 0 394.228 4.361 40 30 GIEBRN CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3ccccc3C#N)cc2)CC1 ZINC000022115686 208811745 /nfs/dbraw/zinc/81/17/45/208811745.db2.gz XVEKVNQEWDNLEO-UHFFFAOYSA-N 0 0 377.488 4.278 40 30 GIEBRN COC(=O)C(=O)C1=CC(c2ccccc2)=C(c2ccccc2)SC1=C(O)OC ZINC000409415823 533126740 /nfs/dbraw/zinc/12/67/40/533126740.db2.gz FCAAVCLDUKCFFF-UHFFFAOYSA-N 0 0 393.440 4.216 40 30 GIEBRN Cc1cc(C)c(C#N)c(SCc2nc3sccn3c2Br)n1 ZINC000028627893 208950805 /nfs/dbraw/zinc/95/08/05/208950805.db2.gz OAJMCQLNOCCNHS-UHFFFAOYSA-N 0 0 379.308 4.334 40 30 GIEBRN CCCOc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)c(C#N)c1 ZINC000225781477 208976068 /nfs/dbraw/zinc/97/60/68/208976068.db2.gz WTEABZQZDLZNCN-UHFFFAOYSA-N 0 0 394.471 4.043 40 30 GIEBRN CCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)c(C#N)c1 ZINC000225776490 208976239 /nfs/dbraw/zinc/97/62/39/208976239.db2.gz YHGJZSAXVCLHQR-UHFFFAOYSA-N 0 0 382.435 4.173 40 30 GIEBRN COc1ccc(C(=O)O/N=C(/Cc2ccccc2)c2cccs2)cc1[N+](=O)[O-] ZINC000409050872 533351103 /nfs/dbraw/zinc/35/11/03/533351103.db2.gz BSKMHRNCJKYCND-PGMHBOJBSA-N 0 0 396.424 4.469 40 30 GIEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccccc1 ZINC000409068800 533482457 /nfs/dbraw/zinc/48/24/57/533482457.db2.gz WAQLLLZSTYFSCB-LPYMAVHISA-N 0 0 378.388 4.023 40 30 GIEBRN COc1cc(C)c(/C=N\c2ccccc2I)cc1OC ZINC000408548209 533565334 /nfs/dbraw/zinc/56/53/34/533565334.db2.gz DWTZIRDPSRWBED-ZDLGFXPLSA-N 0 0 381.213 4.367 40 30 GIEBRN N#Cc1ccc(NC(=O)Nc2ccc3c(c2)OCC(=O)N3Cc2ccccc2)cc1 ZINC000005000941 136194311 /nfs/dbraw/zinc/19/43/11/136194311.db2.gz YIBKPUSXLJWVAX-UHFFFAOYSA-N 0 0 398.422 4.128 40 30 GIEBRN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OC(C)C ZINC000408897721 533717557 /nfs/dbraw/zinc/71/75/57/533717557.db2.gz NWYWITIBOJTATC-UHFFFAOYSA-N 0 0 381.472 4.183 40 30 GIEBRN Cc1cc(Cl)ccc1NC1NC(=O)/C(=C/c2ccccc2OCC#N)S1 ZINC000408810222 533785522 /nfs/dbraw/zinc/78/55/22/533785522.db2.gz IKVXGZSVEFWTIU-UHFFFAOYSA-N 0 0 384.868 4.314 40 30 GIEBRN Cc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1 ZINC000408929181 534248353 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CCN(CC)c1ccc([C@@H]2C3C(=O)C[C@@H](C)CC3=Nc3nc(SC)nn32)cc1 ZINC000022608320 520922139 /nfs/dbraw/zinc/92/21/39/520922139.db2.gz LSUJEBPDDRYGCQ-ORAYPTAESA-N 0 0 397.548 4.114 40 30 GIEBRN CCOC(=O)c1c(C)n(-c2ccccc2)c(/C=N/O)c1-c1ccc([N+](=O)[O-])cc1 ZINC000017041239 521394598 /nfs/dbraw/zinc/39/45/98/521394598.db2.gz ZNYRDINTZMPDNV-LPYMAVHISA-N 0 0 393.399 4.346 40 30 GIEBRN O=C(Oc1cccc(CN=Nc2ccc([N+](=O)[O-])cn2)c1)c1ccc(Cl)cc1 ZINC000408880104 534568832 /nfs/dbraw/zinc/56/88/32/534568832.db2.gz HGJJULNODJYVAP-SSDVNMTOSA-N 0 0 396.790 4.308 40 30 GIEBRN COc1cc(/C=N/NC(=S)NC(C)C)ccc1OCc1ccc(Cl)cc1 ZINC000003289407 521990696 /nfs/dbraw/zinc/99/06/96/521990696.db2.gz MLKHUFGWXWOLHY-SRZZPIQSSA-N 0 0 391.924 4.134 40 30 GIEBRN COc1ccc(CN=Nc2nc(-c3ccncc3)nc3ccccc32)c(OC)c1 ZINC000004459550 523445501 /nfs/dbraw/zinc/44/55/01/523445501.db2.gz PECSPWVVIIKURM-ZVHZXABRSA-N 0 0 385.427 4.155 40 30 GIEBRN O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1ccc(F)cc1 ZINC000408751714 534783377 /nfs/dbraw/zinc/78/33/77/534783377.db2.gz ANDZYDZORYDUMK-VGOFMYFVSA-N 0 0 377.784 4.279 40 30 GIEBRN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](C)C3)[C@H]2c2ccccc2)n1 ZINC000020059008 524582805 /nfs/dbraw/zinc/58/28/05/524582805.db2.gz NVJWXTVQUNWOPT-PEBXRYMYSA-N 0 0 387.483 4.243 40 30 GIEBRN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1ccc(Br)o1 ZINC000409101501 534880115 /nfs/dbraw/zinc/88/01/15/534880115.db2.gz UJWVWAHVQVIWEP-UBKPWBPPSA-N 0 0 378.104 4.415 40 30 GIEBRN C=CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2)C(C(=O)OC)=C1C ZINC000408996785 526389613 /nfs/dbraw/zinc/38/96/13/526389613.db2.gz DZLLBDANTPZFDI-HKWRFOASSA-N 0 0 389.451 4.124 40 30 GIEBRN C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3C)o2)SC1=S ZINC000408808200 526390052 /nfs/dbraw/zinc/39/00/52/526390052.db2.gz FEAFQHIWMFZSSM-BOPFTXTBSA-N 0 0 399.493 4.429 40 30 GIEBRN C#CCOc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OC ZINC000408531096 527092450 /nfs/dbraw/zinc/09/24/50/527092450.db2.gz ODKZPMHLJSGPAN-PDGQHHTCSA-N 0 0 398.871 4.252 40 30 GIEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc32)cc1Br ZINC000408568108 527115309 /nfs/dbraw/zinc/11/53/09/527115309.db2.gz HRIVXQNQBLFIDC-MRXNPFEDSA-N 0 0 399.244 4.351 40 30 GIEBRN C#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(Cc2ccc(C)cc2)C1=O ZINC000409241463 527115402 /nfs/dbraw/zinc/11/54/02/527115402.db2.gz XRFUOQJRPWZYKU-PXLXIMEGSA-N 0 0 396.446 4.253 40 30 GIEBRN CCCCCCCCCC(=O)N1C[C@@H](c2ccccc2)[C@H](C(=O)OCC)C1=O ZINC000100925267 528121574 /nfs/dbraw/zinc/12/15/74/528121574.db2.gz MFXQINILXNOJCK-FPOVZHCZSA-N 0 0 387.520 4.459 40 30 GIEBRN CCCCCCCCCCS(=O)(=O)N/N=C(C(\C)=N\O)/c1ccccc1 ZINC000100934050 528126375 /nfs/dbraw/zinc/12/63/75/528126375.db2.gz HVDSUIZXZQPGFG-PBTQVVNISA-N 0 0 381.542 4.301 40 30 GIEBRN CCOc1cc(Br)c(C=C2C(=O)c3ccccc3C2=O)cc1OC ZINC000408912129 528201109 /nfs/dbraw/zinc/20/11/09/528201109.db2.gz PQBFMRLJTOFBAX-UHFFFAOYSA-N 0 0 387.229 4.319 40 30 GIEBRN CCN(CC)S(=O)(=O)c1cc(/N=C/c2ccco2)ccc1N1CCCCC1 ZINC000100191414 528217446 /nfs/dbraw/zinc/21/74/46/528217446.db2.gz LOMZEDFOWOOGKO-LTGZKZEYSA-N 0 0 389.521 4.051 40 30 GIEBRN CCOc1ccc(-n2c(C)cc(CN=Nc3ncccc3[N+](=O)[O-])c2C)cc1 ZINC000409063900 528358603 /nfs/dbraw/zinc/35/86/03/528358603.db2.gz ARIAEKXJXYHKKW-LPYMAVHISA-N 0 0 379.420 4.242 40 30 GIEBRN CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)SC1=Nc1ccccc1 ZINC000409090018 528943103 /nfs/dbraw/zinc/94/31/03/528943103.db2.gz PUYWDPFIBSJJID-KJSANLLDSA-N 0 0 393.512 4.147 40 30 GIEBRN CCN1C(=O)/C(=C\c2ccc3c(c2)OCCO3)S/C1=N/c1ccc(F)cc1 ZINC000409248751 528945595 /nfs/dbraw/zinc/94/55/95/528945595.db2.gz IMIICUUAORRXMU-LMDBJESCSA-N 0 0 384.432 4.221 40 30 GIEBRN CCCCc1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)cc1 ZINC000409243761 529018230 /nfs/dbraw/zinc/01/82/30/529018230.db2.gz YEXOTZYWOJQCQA-JJIBRWJFSA-N 0 0 380.488 4.017 40 30 GIEBRN C=CCNC(=O)C[C@@H]1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1CC ZINC000005414840 560201850 /nfs/dbraw/zinc/20/18/50/560201850.db2.gz DKCNIKPJHMNEIF-GJZGRUSLSA-N 0 0 397.441 4.278 40 30 biogenic,in-vitro GIEBRN 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C=CCNC(=S)N/N=C\c1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000033747924 821059946 /nfs/dbraw/zinc/05/99/46/821059946.db2.gz PSRFZTLRCKMWFH-JJFYIABZSA-N 0 0 377.872 4.042 40 30 GIEBRN CC[C@@H](C)Oc1ccc(/C=C2\S/C(=N/C)N(C)C2=O)cc1Br ZINC000408852537 529383034 /nfs/dbraw/zinc/38/30/34/529383034.db2.gz HFLQBTAWAKSSNM-MALXQRFZSA-N 0 0 383.311 4.158 40 30 GIEBRN COc1ccc2c(c1)OCc1sc(/N=C/c3cccc(OC)c3OC)nc1-2 ZINC000408722441 231105382 /nfs/dbraw/zinc/10/53/82/231105382.db2.gz IXNUGHVQIMPBMI-UFFVCSGVSA-N 0 0 382.441 4.479 40 30 GIEBRN Cc1c(C=NN2C(=S)N=NC2C)c2ccccc2n1Cc1cccc(F)c1 ZINC000408870213 231124105 /nfs/dbraw/zinc/12/41/05/231124105.db2.gz SFMKXHHQLDLVLJ-SSDVNMTOSA-N 0 0 379.464 4.208 40 30 GIEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(-c3ccc(Br)cc3)o2)nc1 ZINC000408750393 231111627 /nfs/dbraw/zinc/11/16/27/231111627.db2.gz MHCKCOWVEGTBEQ-VXLYETTFSA-N 0 0 387.193 4.458 40 30 GIEBRN COc1ccccc1/N=C\c1ccc(OCC(=O)NCCc2ccccc2)cc1 ZINC000408803046 231115029 /nfs/dbraw/zinc/11/50/29/231115029.db2.gz KRGJWZZMLPEMEI-ONUIUJJFSA-N 0 0 388.467 4.184 40 30 GIEBRN N#Cc1c(N)ncc(-c2ccccc2)c1-c1cc2c(cc1Br)OCO2 ZINC000408978333 231140810 /nfs/dbraw/zinc/14/08/10/231140810.db2.gz IHDCGLWPWWMPTB-UHFFFAOYSA-N 0 0 394.228 4.191 40 30 GIEBRN Cc1ccc(NC(=O)COc2ccc(/C=N\O)cc2Br)cc1Cl ZINC000409262092 231188642 /nfs/dbraw/zinc/18/86/42/231188642.db2.gz FAYVBKGKZFSHMN-UWVJOHFNSA-N 0 0 397.656 4.237 40 30 GIEBRN O=C1CSC(=S)N1/N=C\c1ccccc1OCc1ccc(Cl)cc1 ZINC000409350487 231194952 /nfs/dbraw/zinc/19/49/52/231194952.db2.gz RQFGQHNATKOKBV-OCKHKDLRSA-N 0 0 376.890 4.113 40 30 GIEBRN COc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(OC)c1 ZINC000000936292 209112925 /nfs/dbraw/zinc/11/29/25/209112925.db2.gz HKIJCANYMUHNHC-PPGNKHEKSA-N 0 0 382.485 4.414 40 30 GIEBRN O=C(NC1(C#Cc2cnc3ccccc3c2)CCCCC1)c1[nH]ncc1Cl ZINC000012127572 206245845 /nfs/dbraw/zinc/24/58/45/206245845.db2.gz IVJQZFRERWYZPL-UHFFFAOYSA-N 0 0 378.863 4.096 40 30 GIEBRN C[C@@](O)(C#C[C@@](O)(c1ccccc1)C(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC000016125475 206246495 /nfs/dbraw/zinc/24/64/95/206246495.db2.gz QXPGFWNTSKMPDG-IAGOWNOFSA-N 0 0 388.307 4.366 40 30 GIEBRN C[C@](O)(C#C[C@](O)(c1ccccc1)C(F)(F)F)c1ccccc1C(F)(F)F ZINC000016125472 206246904 /nfs/dbraw/zinc/24/69/04/206246904.db2.gz PXAJNJUAUSATPJ-IRXDYDNUSA-N 0 0 388.307 4.366 40 30 GIEBRN C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@]1(C)CC[C@H](C(C)(C)O)O[C@@H]1C3 ZINC000005663192 206263080 /nfs/dbraw/zinc/26/30/80/206263080.db2.gz KQYZOQQWBTXSDF-YOSAUDMPSA-N 0 0 398.499 4.269 40 30 GIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(F)ccc1F ZINC000000974267 206339023 /nfs/dbraw/zinc/33/90/23/206339023.db2.gz MEQRVCMWCLVXAP-RTXGADQUSA-N 0 0 398.409 4.196 40 30 GIEBRN COc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2C#N)cc1OC ZINC000001070184 206348874 /nfs/dbraw/zinc/34/88/74/206348874.db2.gz IGFWUSHYMSGLRK-UHFFFAOYSA-N 0 0 379.441 4.194 40 30 GIEBRN CCOC(=O)c1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2C#N)cc1 ZINC000001735468 206390043 /nfs/dbraw/zinc/39/00/43/206390043.db2.gz SPNVFEHFXXCDQX-UHFFFAOYSA-N 0 0 391.452 4.353 40 30 GIEBRN Cc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)o2)c1 ZINC000004926635 206571504 /nfs/dbraw/zinc/57/15/04/206571504.db2.gz HYWXUCGWSCTZGN-UHFFFAOYSA-N 0 0 384.848 4.301 40 30 GIEBRN Cc1ccc(C)c(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)c1 ZINC000035288673 206624591 /nfs/dbraw/zinc/62/45/91/206624591.db2.gz ZVWGRUCKPBCBJY-UHFFFAOYSA-N 0 0 391.452 4.183 40 30 GIEBRN CCCC(=O)Nc1ccc(-c2csc(N=NCc3ccc(O)cc3O)n2)cc1 ZINC000006782922 206675461 /nfs/dbraw/zinc/67/54/61/206675461.db2.gz ALVRHHWMZBGEQK-SRZZPIQSSA-N 0 0 396.472 4.406 40 30 GIEBRN CC(=O)c1ccc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)cc1 ZINC000000786968 208480642 /nfs/dbraw/zinc/48/06/42/208480642.db2.gz CRUFOWRQZHFZMZ-UHFFFAOYSA-N 0 0 375.453 4.348 40 30 GIEBRN CC(=O)c1ccc(NC(=O)CSc2nc3c(C)cccc3cc2C#N)cc1 ZINC000005007331 208547271 /nfs/dbraw/zinc/54/72/71/208547271.db2.gz POKSIKBRLXFHNZ-UHFFFAOYSA-N 0 0 375.453 4.348 40 30 GIEBRN N#Cc1c(N)nc(SCc2ccccc2Cl)nc1COc1ccccc1 ZINC000223680934 208909251 /nfs/dbraw/zinc/90/92/51/208909251.db2.gz XNWPXWMRLQCGGR-UHFFFAOYSA-N 0 0 382.876 4.455 40 30 GIEBRN N#Cc1c(N)nc(SCc2ccc(Cl)cc2)nc1COc1ccccc1 ZINC000223681013 208909358 /nfs/dbraw/zinc/90/93/58/208909358.db2.gz KBAHASZLEKRBJC-UHFFFAOYSA-N 0 0 382.876 4.455 40 30 GIEBRN Cc1c(C=O)c2ccccc2n1CC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000006545629 220940105 /nfs/dbraw/zinc/94/01/05/220940105.db2.gz XQHOIOIPNDHWMN-UHFFFAOYSA-N 0 0 377.469 4.213 40 30 GIEBRN O=c1[nH]c2ccc(/N=C/c3c(O)ccc4cc(Br)ccc43)cc2[nH]1 ZINC000016384183 221362270 /nfs/dbraw/zinc/36/22/70/221362270.db2.gz AQWGSBHYJQLIAU-AWQFTUOYSA-N 0 0 382.217 4.228 40 30 GIEBRN N#Cc1c(-c2ccccc2)nn2c1N=N[C@H]2c1cc(-c2ccco2)nc(=S)[nH]1 ZINC000016491825 221363594 /nfs/dbraw/zinc/36/35/94/221363594.db2.gz ZEBVCFKCTBHEQR-GOSISDBHSA-N 0 0 385.412 4.405 40 30 GIEBRN COc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3-c3ccccc3)S2)cc1 ZINC000059678723 533250948 /nfs/dbraw/zinc/25/09/48/533250948.db2.gz NTJURUWSZHALKI-RGEXLXHISA-N 0 0 375.453 4.378 40 30 GIEBRN COc1ccc(C(=O)Oc2ccc(CN=Nc3nc(C)cs3)cc2OC)cc1 ZINC000409060804 533353755 /nfs/dbraw/zinc/35/37/55/533353755.db2.gz WCXBBAFAFHWYDA-SRZZPIQSSA-N 0 0 397.456 4.134 40 30 GIEBRN COc1cc(C=NNc2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409006026 533482434 /nfs/dbraw/zinc/48/24/34/533482434.db2.gz HBSWGLYSGVFWGK-BUVRLJJBSA-N 0 0 389.455 4.467 40 30 GIEBRN COc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccccc1Cl ZINC000408600725 533493615 /nfs/dbraw/zinc/49/36/15/533493615.db2.gz FPYFDTWEPRMVGZ-UHFFFAOYSA-N 0 0 395.640 4.000 40 30 GIEBRN COc1cccc([C@H]2CC(=O)N(c3ccccc3F)C3=C2C(=O)CCC3)c1OC ZINC000004944939 136194284 /nfs/dbraw/zinc/19/42/84/136194284.db2.gz UANMMRMTHGCDFX-OAHLLOKOSA-N 0 0 395.430 4.371 40 30 GIEBRN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccccc1 ZINC000408738032 534014407 /nfs/dbraw/zinc/01/44/07/534014407.db2.gz MDKSFIFLIRVDGH-UDWIEESQSA-N 0 0 379.376 4.357 40 30 GIEBRN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccc(F)cc1 ZINC000408738147 534014779 /nfs/dbraw/zinc/01/47/79/534014779.db2.gz QOOLMTKJLNIISM-SRZZPIQSSA-N 0 0 397.366 4.496 40 30 GIEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCCC4)cc3C)S2)cc1 ZINC000408961089 534026117 /nfs/dbraw/zinc/02/61/17/534026117.db2.gz QYBWVQHVNRLTEC-ZHZULCJRSA-N 0 0 393.512 4.495 40 30 GIEBRN COc1ccc(O)c(/C=N/c2ccc(N3CCOCC3)cc2C(F)(F)F)c1 ZINC000059475488 534194260 /nfs/dbraw/zinc/19/42/60/534194260.db2.gz VWCOKFUWAQMELR-FSJBWODESA-N 0 0 380.366 4.007 40 30 GIEBRN BrC(/C=N\N1CCN(Cc2ccccc2)CC1)=C\c1ccccc1 ZINC000013899263 518205741 /nfs/dbraw/zinc/20/57/41/518205741.db2.gz DYNORDCFBLDDQF-MLCVWVIHSA-N 0 0 384.321 4.226 40 30 GIEBRN C#CCOc1cccc(CN2CCc3onc(-c4ccc(F)c(F)c4)c3C2)c1 ZINC000036741536 518330478 /nfs/dbraw/zinc/33/04/78/518330478.db2.gz QTPXQPWVRRSAKP-UHFFFAOYSA-N 0 0 380.394 4.190 40 30 GIEBRN C=CCN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224779247 518809020 /nfs/dbraw/zinc/80/90/20/518809020.db2.gz DZJMBWWJUVBTGP-UHFFFAOYSA-N 0 0 380.853 4.246 40 30 GIEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1cc(C)cc(C)c1 ZINC000003298399 518846618 /nfs/dbraw/zinc/84/66/18/518846618.db2.gz CUOJDZHLWJCQFZ-COPMAWBXSA-N 0 0 393.512 4.450 40 30 GIEBRN C=CCOc1ccc(NC(=S)N[C@H](C)c2ccc(N3CCOCC3)cc2)cc1 ZINC000225839397 519042233 /nfs/dbraw/zinc/04/22/33/519042233.db2.gz RMQYWIVSOXSLLO-QGZVFWFLSA-N 0 0 397.544 4.136 40 30 GIEBRN C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc(OC)c(C(C)C)c2)c1 ZINC000223742107 519053897 /nfs/dbraw/zinc/05/38/97/519053897.db2.gz LJUPUDWWQTZVCO-UHFFFAOYSA-N 0 0 389.517 4.204 40 30 GIEBRN C=CCn1c(SCc2nc3cc(C)ccc3[nH]2)nc2sc(C)cc2c1=O ZINC000013566216 519247080 /nfs/dbraw/zinc/24/70/80/519247080.db2.gz PFPQQHRKNVMAQG-UHFFFAOYSA-N 0 0 382.514 4.429 40 30 GIEBRN CC(=O)Nc1ccc(/C=N/c2ccc(I)cc2C)cc1 ZINC000101580674 519709000 /nfs/dbraw/zinc/70/90/00/519709000.db2.gz UXTYUJUVMOHYKV-VCHYOVAHSA-N 0 0 378.213 4.309 40 30 GIEBRN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(C)C)cc1 ZINC000005444590 521268117 /nfs/dbraw/zinc/26/81/17/521268117.db2.gz BCLHSQVURLOFBY-FQEVSTJZSA-N 0 0 379.456 4.320 40 30 GIEBRN CCSc1nc2n(n1)[C@H](c1ccc(SC)cc1)C1C(=O)C[C@@H](C)CC1=N2 ZINC000022608466 521785311 /nfs/dbraw/zinc/78/53/11/521785311.db2.gz JXXPFDRGZNECTR-APPDUMDISA-N 0 0 386.546 4.380 40 30 GIEBRN CC[C@@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1 ZINC000005025756 522001982 /nfs/dbraw/zinc/00/19/82/522001982.db2.gz SZWSCHASVIKEHC-ZJPYXAASSA-N 0 0 394.519 4.309 40 30 GIEBRN COC(=O)Cn1cc(/C=N/NCc2c(Cl)cccc2Cl)c2ccccc21 ZINC000009197721 523389706 /nfs/dbraw/zinc/38/97/06/523389706.db2.gz RZHIVCVIDVOSJQ-LSFURLLWSA-N 0 0 390.270 4.245 40 30 GIEBRN COc1ccc(/C=C2/CCC[C@H]([C@H](NO)c3ccc(OC)cc3)/C2=N\O)cc1 ZINC000104283720 523412175 /nfs/dbraw/zinc/41/21/75/523412175.db2.gz LSPQAPMSPVMUIX-OVHXMILISA-N 0 0 382.460 4.438 40 30 GIEBRN COc1ccc(Br)cc1/C=N/c1ccc(N2CCOCC2)cc1 ZINC000100290936 523490919 /nfs/dbraw/zinc/49/09/19/523490919.db2.gz GMAWWAUUHPVOJW-DEDYPNTBSA-N 0 0 375.266 4.045 40 30 GIEBRN COc1ccc(CN/N=C/c2cc(C)n(-c3ccccc3F)c2C)cc1OC ZINC000020196726 524017924 /nfs/dbraw/zinc/01/79/24/524017924.db2.gz QSEPADNMURHCMJ-AFUMVMLFSA-N 0 0 381.451 4.374 40 30 GIEBRN Cc1ccc(C)c(Nc2nc3no[nH]c-3nc2=NN=Cc2c[nH]c3ccccc23)c1 ZINC000097371956 524163706 /nfs/dbraw/zinc/16/37/06/524163706.db2.gz WFVHUDZCFPKUFT-KSEXSDGBSA-N 0 0 398.430 4.301 40 30 GIEBRN O=C1NC(=Nc2ccccc2F)S/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000408863248 534783460 /nfs/dbraw/zinc/78/34/60/534783460.db2.gz QNUNAGUUIYVIOY-ZSOIEALJSA-N 0 0 377.784 4.279 40 30 GIEBRN Cc1cc(Br)c(O)c(/C=N/c2ccc(CN3CCOCC3)cc2)c1 ZINC000022388263 526153347 /nfs/dbraw/zinc/15/33/47/526153347.db2.gz VSTFWYRJSJLGIM-CIAFOILYSA-N 0 0 389.293 4.046 40 30 GIEBRN C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(N(CC)CC)cc3)c2C)C1=O ZINC000409138794 526405491 /nfs/dbraw/zinc/40/54/91/526405491.db2.gz IATYOCYVLVMJMX-RCCKNPSSSA-N 0 0 392.503 4.019 40 30 GIEBRN CC(C)(C)c1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(C(C)(C)C)c1O ZINC000409358292 526753972 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CC(C)(C)COc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409345740 527689297 /nfs/dbraw/zinc/68/92/97/527689297.db2.gz NJPZVHQUBCJFSD-UHFFFAOYSA-N 0 0 385.851 4.063 40 30 GIEBRN CCCCCCCCCNC(=O)C(=O)Nc1ccc(Br)cc1F ZINC000408707202 528127138 /nfs/dbraw/zinc/12/71/38/528127138.db2.gz KYUNIUWUHBYLAT-UHFFFAOYSA-N 0 0 387.293 4.394 40 30 GIEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccs1 ZINC000409294412 528328716 /nfs/dbraw/zinc/32/87/16/528328716.db2.gz OOSNUJDMFZIPGI-UHFFFAOYSA-N 0 0 376.279 4.226 40 30 GIEBRN CCOc1cc2c(cc1/C=C1/SC(=Nc3cccc(C)c3C)NC1=O)OCO2 ZINC000409096162 528338074 /nfs/dbraw/zinc/33/80/74/528338074.db2.gz CPPOVSHIYGMDNB-DJKKODMXSA-N 0 0 396.468 4.322 40 30 GIEBRN CCOc1ccccc1C[C@@H]1S/C(=N/c2ccc(OC)cc2)N(CC)C1=O ZINC000409149727 528734474 /nfs/dbraw/zinc/73/44/74/528734474.db2.gz ORUDTFSRONXIOE-XJUMHSELSA-N 0 0 384.501 4.288 40 30 GIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1 ZINC000409313150 529046454 /nfs/dbraw/zinc/04/64/54/529046454.db2.gz HTNOQDROBYKLSG-UHFFFAOYSA-N 0 0 384.277 4.384 40 30 GIEBRN CC(C)NC(=O)COc1ccc(/C=N\c2ccc(Br)cc2F)cc1 ZINC000408810676 529133366 /nfs/dbraw/zinc/13/33/66/529133366.db2.gz MPCUCSLWGWKCKP-FBHDLOMBSA-N 0 0 393.256 4.242 40 30 GIEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1ccc(OCC)cc1 ZINC000013635107 570242561 /nfs/dbraw/zinc/24/25/61/570242561.db2.gz IJYJRUAOKFEEAG-NRFANRHFSA-N 0 0 389.455 4.453 40 30 GIEBRN C=CCNC(=O)c1ccccc1NC(=O)c1cc(Br)ccc1Cl ZINC000015609201 570248350 /nfs/dbraw/zinc/24/83/50/570248350.db2.gz LDPOTWVKKKYPKJ-UHFFFAOYSA-N 0 0 393.668 4.271 40 30 GIEBRN Cc1cnccc1CN1CCCC[C@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293749 570262958 /nfs/dbraw/zinc/26/29/58/570262958.db2.gz LPFZDDFNQNXHNU-QFIPXVFZSA-N 0 0 399.502 4.226 40 30 GIEBRN COc1ccc(/C=C2/Oc3c(c(OC)cc(OC)c3Br)C2=O)cc1 ZINC000001698974 570267349 /nfs/dbraw/zinc/26/73/49/570267349.db2.gz SCSJTYPFDAWLPS-RIYZIHGNSA-N 0 0 391.217 4.091 40 30 GIEBRN O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=C1OCCN1Cc1ccccc1 ZINC000020800796 570281224 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GIEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccccc1F ZINC000409104224 533483410 /nfs/dbraw/zinc/48/34/10/533483410.db2.gz BXWTYBOZPHKZFB-FSJBWODESA-N 0 0 396.378 4.163 40 30 GIEBRN COc1cc(Br)cc(C=NNc2ccc(C(F)(F)F)cn2)c1O ZINC000409090096 533487592 /nfs/dbraw/zinc/48/75/92/533487592.db2.gz QMCYCDMEYVDLIE-CGOBSMCZSA-N 0 0 390.159 4.023 40 30 GIEBRN COc1ccc(CN/N=C/c2ccc(-c3ccc(F)cc3[N+](=O)[O-])o2)cc1OC ZINC000020195902 533552868 /nfs/dbraw/zinc/55/28/68/533552868.db2.gz IXLVOPKNXXMJTA-FSJBWODESA-N 0 0 399.378 4.135 40 30 GIEBRN COc1cc(C)c(/C=N\c2ccc(I)cc2)cc1OC ZINC000408548089 533565452 /nfs/dbraw/zinc/56/54/52/533565452.db2.gz DFBQDSNVQYXDGM-ZDLGFXPLSA-N 0 0 381.213 4.367 40 30 GIEBRN COc1ccccc1/C=C1/SC(=Nc2ccc([N+](=O)[O-])cc2Cl)NC1=O ZINC000408753384 533953066 /nfs/dbraw/zinc/95/30/66/533953066.db2.gz OXUSMLSJHLMCRF-OVCLIPMQSA-N 0 0 389.820 4.148 40 30 GIEBRN C=CCN1C(=O)/C(=C/c2ccnc3ccccc23)S/C1=N\c1nccs1 ZINC000054360868 518828490 /nfs/dbraw/zinc/82/84/90/518828490.db2.gz 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231160838 /nfs/dbraw/zinc/16/08/38/231160838.db2.gz WAKWJRLNFANCBC-FBCYGCLPSA-N 0 0 391.134 4.151 40 30 GIEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc3c(cc2Cl)OCO3)C1=O ZINC000409172739 231174917 /nfs/dbraw/zinc/17/49/17/231174917.db2.gz HSGARBGWIXBUHW-UBKPWBPPSA-N 0 0 398.827 4.177 40 30 GIEBRN CC[C@H](C)Nc1nc(Nc2c(F)cccc2C(F)(F)F)cc(C(F)(F)F)n1 ZINC000329025391 529702629 /nfs/dbraw/zinc/70/26/29/529702629.db2.gz PGROVZQBOSDYIO-QMMMGPOBSA-N 0 0 396.310 4.451 40 30 GIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)s1 ZINC000409295085 529748540 /nfs/dbraw/zinc/74/85/40/529748540.db2.gz DAMUJZYNBKYORG-UHFFFAOYSA-N 0 0 396.697 4.319 40 30 GIEBRN Cc1cc([N+](=O)[O-])ccc1NC=c1c(C)c(C#N)c2nc3ccccc3n2c1=O ZINC000006694246 209670752 /nfs/dbraw/zinc/67/07/52/209670752.db2.gz UDEWGCUIHFVJKQ-FOKLQQMPSA-N 0 0 385.383 4.340 40 30 GIEBRN COC(=O)c1ccc(/C=N/c2nc3c(s2)CCc2cc(OC)ccc2-3)cc1 ZINC000005514482 209600527 /nfs/dbraw/zinc/60/05/27/209600527.db2.gz NVEBLCOSMAVGPC-WSDLNYQXSA-N 0 0 378.453 4.455 40 30 GIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1F ZINC000004406236 209485374 /nfs/dbraw/zinc/48/53/74/209485374.db2.gz BMWNXJGSLDSXRS-GCKAQTDUSA-N 0 0 380.419 4.057 40 30 GIEBRN O=[N+]([O-])c1cccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c1 ZINC000002344452 209356964 /nfs/dbraw/zinc/35/69/64/209356964.db2.gz DSGFJXHFTVQCQA-LSCVHKIXSA-N 0 0 394.243 4.331 40 30 GIEBRN CCc1ccc(C2=C[C@@H](c3cccc(Br)c3)[C@H](C#N)C(=O)N2)cc1 ZINC000001085420 209298439 /nfs/dbraw/zinc/29/84/39/209298439.db2.gz FFUAQRYDYXRHLM-ROUUACIJSA-N 0 0 381.273 4.406 40 30 GIEBRN COc1ccc(CNC(=O)CSc2nc3cc(C)c(C)cc3cc2C#N)cc1 ZINC000000915358 209279823 /nfs/dbraw/zinc/27/98/23/209279823.db2.gz JGLYXQGWQFJRMD-UHFFFAOYSA-N 0 0 391.496 4.140 40 30 GIEBRN C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)CC)CC1 ZINC000257225199 209224408 /nfs/dbraw/zinc/22/44/08/209224408.db2.gz FFGWUWNPYGRJKB-UHFFFAOYSA-N 0 0 390.527 4.217 40 30 GIEBRN C#C[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCc4cc(OC(C)=O)ccc4[C@@H]3CC[C@]21C ZINC000004014905 209137757 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COc1cccc(/N=C\c2ccc(OCC(=O)NCCc3ccccc3)cc2)c1 ZINC000408805595 533390760 /nfs/dbraw/zinc/39/07/60/533390760.db2.gz HDTQTNGKUMODCY-ONUIUJJFSA-N 0 0 388.467 4.184 40 30 GIEBRN COc1c(Cl)cc(Cl)cc1C=NN1C(=S)N=NC1c1ccccc1 ZINC000409061045 533422306 /nfs/dbraw/zinc/42/23/06/533422306.db2.gz ZSQSGLBMSBIWNN-DJKKODMXSA-N 0 0 379.272 4.431 40 30 GIEBRN COc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1OC ZINC000409298843 533433816 /nfs/dbraw/zinc/43/38/16/533433816.db2.gz YAEYUILHGCFFKZ-UHFFFAOYSA-N 0 0 391.471 4.344 40 30 GIEBRN COc1cc(CN=Nc2nc(C)cs2)ccc1OC(=O)c1ccc(F)cc1 ZINC000409061687 533483227 /nfs/dbraw/zinc/48/32/27/533483227.db2.gz ZWTNUQBELBUFTN-UFFVCSGVSA-N 0 0 385.420 4.264 40 30 GIEBRN COc1cc(C)c(/C=N\c2cccc(I)c2)cc1OC ZINC000408548623 533565419 /nfs/dbraw/zinc/56/54/19/533565419.db2.gz JXDVBDBWTSFVJQ-ZDLGFXPLSA-N 0 0 381.213 4.367 40 30 GIEBRN CC(C)c1ccc(NC(=O)c2ccc3c(c2)N(CC#N)C(=O)C(C)(C)O3)cc1 ZINC000004965789 136194370 /nfs/dbraw/zinc/19/43/70/136194370.db2.gz XJVMPORRYKQBEH-UHFFFAOYSA-N 0 0 377.444 4.090 40 30 GIEBRN Cc1cc(Cl)ccc1NC1NC(=O)/C(=C/c2ccc(OCC#N)cc2)S1 ZINC000408805053 533785718 /nfs/dbraw/zinc/78/57/18/533785718.db2.gz CUEPETSPHLUODI-UHFFFAOYSA-N 0 0 384.868 4.314 40 30 GIEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccn3C)cc21 ZINC000409305158 533910826 /nfs/dbraw/zinc/91/08/26/533910826.db2.gz MYPZETODNXTFOB-UHFFFAOYSA-N 0 0 398.422 4.039 40 30 GIEBRN C=CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(Br)cc1 ZINC000224723947 518803288 /nfs/dbraw/zinc/80/32/88/518803288.db2.gz HPJSCFNPLIJFGB-UHFFFAOYSA-N 0 0 380.307 4.447 40 30 GIEBRN C=CCN1C(=O)/C(=C/c2c[nH]c3ccc(OC)cc23)S/C1=N\c1nccs1 ZINC000054361086 518824611 /nfs/dbraw/zinc/82/46/11/518824611.db2.gz CYQGCLBSQDINEW-KISZYUCXSA-N 0 0 396.497 4.423 40 30 GIEBRN C=CCN1C(=O)/C(=C/c2ccc3ncccc3c2)S/C1=N\c1nnc(C)s1 ZINC000054360824 518827632 /nfs/dbraw/zinc/82/76/32/518827632.db2.gz PPTCCRCKMOORFJ-LCUCDLPVSA-N 0 0 393.497 4.185 40 30 GIEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)CC)C1 ZINC000019498459 518921850 /nfs/dbraw/zinc/92/18/50/518921850.db2.gz XQTONMQIEUVIBN-RUZDIDTESA-N 0 0 390.527 4.135 40 30 GIEBRN CCN(CC)c1ccc(/C=N/n2cnnc2)c(OCc2ccc(Cl)cc2)c1 ZINC000001065214 520885699 /nfs/dbraw/zinc/88/56/99/520885699.db2.gz WKZDOOKPDBOIQL-WYMPLXKRSA-N 0 0 383.883 4.239 40 30 GIEBRN CCOc1ccc([C@H]2C3C(=O)C[C@H](C)CC3=Nc3nc(SCC)nn32)cc1 ZINC000022608493 521269311 /nfs/dbraw/zinc/26/93/11/521269311.db2.gz IGQBDBMCSQHFRU-XIKOKIGWSA-N 0 0 384.505 4.057 40 30 GIEBRN CCCc1nc2c(nnn2Cc2ccccc2)c([C@@H](C#N)c2ccc(F)cc2)n1 ZINC000004985476 521542711 /nfs/dbraw/zinc/54/27/11/521542711.db2.gz YSKTXTLYWBXVOP-SFHVURJKSA-N 0 0 386.434 4.017 40 30 GIEBRN O=C(COc1ccccc1C=NNc1ccc([N+](=O)[O-])cc1)Nc1ccccc1 ZINC000408910463 534634894 /nfs/dbraw/zinc/63/48/94/534634894.db2.gz KKPPLVWWCXILSO-HMAPJEAMSA-N 0 0 390.399 4.058 40 30 GIEBRN C[C@H]1CCC[C@@H]1/C(=N\S(=O)(=O)c1cccc2cccnc21)N1CCCCC1 ZINC000104094538 524153229 /nfs/dbraw/zinc/15/32/29/524153229.db2.gz FXDROURZMAFNBJ-RPRDOWANSA-N 0 0 385.533 4.244 40 30 GIEBRN COc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000066088107 524533631 /nfs/dbraw/zinc/53/36/31/524533631.db2.gz LYGUSYULYRCYJI-OAQYLSRUSA-N 0 0 385.419 4.478 40 30 GIEBRN Cc1c2c(cc3c1OCN(Cc1ccncc1)C3)C(=O)/C(=C/c1ccccc1)O2 ZINC000032501367 525933022 /nfs/dbraw/zinc/93/30/22/525933022.db2.gz JDAURVOFKYDRAO-NHDPSOOVSA-N 0 0 384.435 4.358 40 30 GIEBRN C=CCN1C(=O)S/C(=C/c2ccc(-c3cccc(C(=O)OC)c3C)o2)C1=O ZINC000409108136 526407256 /nfs/dbraw/zinc/40/72/56/526407256.db2.gz VGLJENMNHZNWEL-GZTJUZNOSA-N 0 0 383.425 4.264 40 30 GIEBRN C/N=C1/S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1C ZINC000408929121 526416731 /nfs/dbraw/zinc/41/67/31/526416731.db2.gz HHANNTZAFIATEB-XUVFPMAOSA-N 0 0 377.809 4.040 40 30 GIEBRN CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C\c3ccccc3OCC(N)=O)sc2C1 ZINC000409213851 526735183 /nfs/dbraw/zinc/73/51/83/526735183.db2.gz VWLJKZVZPKWSSY-JNXALSOLSA-N 0 0 395.528 4.385 40 30 GIEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3cccc(C)c3)C(C)=C2C(=O)OC)cc1 ZINC000408796580 526833904 /nfs/dbraw/zinc/83/39/04/526833904.db2.gz YQDYDXOAPSYVKN-QNGOZBTKSA-N 0 0 389.451 4.437 40 30 GIEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C)cc3)C(C)=C2C(=O)OC)cc1 ZINC000408797753 526834274 /nfs/dbraw/zinc/83/42/74/526834274.db2.gz TVBAZTCDIBCMFK-QNGOZBTKSA-N 0 0 389.451 4.437 40 30 GIEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(Cc2ccccc2[N+](=O)[O-])C1=O ZINC000408533885 526921872 /nfs/dbraw/zinc/92/18/72/526921872.db2.gz RGUHPPBVKJYMDA-PDGQHHTCSA-N 0 0 396.424 4.396 40 30 GIEBRN C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000409073008 527235112 /nfs/dbraw/zinc/23/51/12/527235112.db2.gz UNILMFQBAIEYNM-UHFFFAOYSA-N 0 0 393.483 4.133 40 30 GIEBRN C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1ccccc1C ZINC000193405549 527335754 /nfs/dbraw/zinc/33/57/54/527335754.db2.gz FPQQTRMGGOTBQM-SJLPKXTDSA-N 0 0 384.549 4.227 40 30 GIEBRN CCCCCCCCCCCCNC(=O)C(=O)NCc1ccc(OC)cc1 ZINC000408706723 528122993 /nfs/dbraw/zinc/12/29/93/528122993.db2.gz DEWZNFULDFWDMB-UHFFFAOYSA-N 0 0 376.541 4.349 40 30 GIEBRN CCCCCCCCCCCCNC(=O)C(=O)NCCc1ccc(OC)cc1 ZINC000408710153 528123058 /nfs/dbraw/zinc/12/30/58/528123058.db2.gz QHAUCTWCALIFQZ-UHFFFAOYSA-N 0 0 390.568 4.391 40 30 GIEBRN CCCCCCCc1nnc(SCC(=O)N2CCc3ccccc32)n1CC ZINC000408560998 528139543 /nfs/dbraw/zinc/13/95/43/528139543.db2.gz TZWUYKDEOMVOBA-UHFFFAOYSA-N 0 0 386.565 4.492 40 30 GIEBRN CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCC#N ZINC000106680701 528197904 /nfs/dbraw/zinc/19/79/04/528197904.db2.gz YLPCZVPOBPDVHM-UYRXBGFRSA-N 0 0 394.452 4.224 40 30 GIEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccccc1 ZINC000408749198 528200734 /nfs/dbraw/zinc/20/07/34/528200734.db2.gz FLUALLSLQFBUGX-QRVIBDJDSA-N 0 0 392.415 4.414 40 30 GIEBRN CCOC(=O)c1cccc(/N=C\c2cc(OC)c(N3CCCC3)cc2OC)c1 ZINC000409093616 528246906 /nfs/dbraw/zinc/24/69/06/528246906.db2.gz BHXHGCMYDBAWOT-HAHDFKILSA-N 0 0 382.460 4.231 40 30 GIEBRN CCOc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(OCC)c1 ZINC000409035708 528374398 /nfs/dbraw/zinc/37/43/98/528374398.db2.gz QBXPFKRHZZKRPS-UYOCIXKTSA-N 0 0 376.272 4.198 40 30 GIEBRN CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC#N)cc3)SC2=S)cc1 ZINC000409356877 528482623 /nfs/dbraw/zinc/48/26/23/528482623.db2.gz HAXACHSFXLQNFN-AQTBWJFISA-N 0 0 396.493 4.393 40 30 GIEBRN CCCOc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Cl ZINC000408938130 528643873 /nfs/dbraw/zinc/64/38/73/528643873.db2.gz KLIMHDBLMKGUIQ-ZDLGFXPLSA-N 0 0 378.772 4.391 40 30 GIEBRN CC1(C)CC(=O)[C@@H]2[C@@H](C1)Nc1ccccc1N(C(=O)CS)[C@@H]2c1ccco1 ZINC000013611951 528880332 /nfs/dbraw/zinc/88/03/32/528880332.db2.gz IQKJLPLQZHVKRW-VOBQZIQPSA-N 0 0 384.501 4.083 40 30 GIEBRN CCN1C2=C(C(=O)CCC2)C(c2ccc(OC)c([N+](=O)[O-])c2)C2=C1CCCC2=O ZINC000409047985 528957084 /nfs/dbraw/zinc/95/70/84/528957084.db2.gz VKZCJIYHGXIOLC-UHFFFAOYSA-N 0 0 396.443 4.037 40 30 GIEBRN CC(C)Nc1nc(Nc2c(F)cccc2C(F)(F)F)cc(C(F)(F)F)n1 ZINC000329067599 529113481 /nfs/dbraw/zinc/11/34/81/529113481.db2.gz YJDFEPQAGORXCI-UHFFFAOYSA-N 0 0 382.283 4.061 40 30 GIEBRN C=CCOc1cccc(NC(=O)COc2ccc(Br)c(C)c2)c1 ZINC000014783738 570245582 /nfs/dbraw/zinc/24/55/82/570245582.db2.gz ZQVRIFBIVXGRQW-UHFFFAOYSA-N 0 0 376.250 4.340 40 30 GIEBRN COc1ccc2cc(C#N)c(SCC(=O)Nc3cccc(C(C)=O)c3)nc2c1 ZINC000035289029 570280979 /nfs/dbraw/zinc/28/09/79/570280979.db2.gz ROWBEARTEUGSFJ-UHFFFAOYSA-N 0 0 391.452 4.048 40 30 GIEBRN Cc1ccc(NC(=O)C(=O)C=C(O)C2=C(C)Nc3ccccc3S2)c(C)c1 ZINC000104274697 570300434 /nfs/dbraw/zinc/30/04/34/570300434.db2.gz YEJTXFWLFIVMAM-UHFFFAOYSA-N 0 0 380.469 4.220 40 30 GIEBRN COC(=O)c1ccc(CSc2nc(N)c(C#N)c(C3CCCCC3)n2)cc1 ZINC000223663191 570323434 /nfs/dbraw/zinc/32/34/34/570323434.db2.gz GMXKIEMBEQJSBR-UHFFFAOYSA-N 0 0 382.489 4.057 40 30 GIEBRN Cc1ccc(OCc2nc(SCc3ccc(F)cc3)nc(N)c2C#N)cc1 ZINC000223687411 570324187 /nfs/dbraw/zinc/32/41/87/570324187.db2.gz GCGILSGXWXICMB-UHFFFAOYSA-N 0 0 380.448 4.249 40 30 GIEBRN Cc1cccc(NC(=O)COc2ccccc2C=C2C(=O)c3ccccc3C2=O)c1 ZINC000408574839 570342327 /nfs/dbraw/zinc/34/23/27/570342327.db2.gz 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ZINC000224860878 570436612 /nfs/dbraw/zinc/43/66/12/570436612.db2.gz FCHVBURIFOXBLZ-UHFFFAOYSA-N 0 0 396.306 4.147 40 30 GIEBRN C=CCN(c1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc2ccccc2c1 ZINC000225061881 570450510 /nfs/dbraw/zinc/45/05/10/570450510.db2.gz URHOVOICIJUKTJ-UHFFFAOYSA-N 0 0 382.441 4.438 40 30 GIEBRN COc1ccc(/N=C/c2cc(I)cc(C)c2O)c(OC)c1 ZINC000006202601 570471800 /nfs/dbraw/zinc/47/18/00/570471800.db2.gz NCGXYBXMWQPFKV-GIJQJNRQSA-N 0 0 397.212 4.073 40 30 GIEBRN C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1COC1=C[C@H]2OC(=O)CC=C2C=C1 ZINC000253477368 570483842 /nfs/dbraw/zinc/48/38/42/570483842.db2.gz FKBRWBRHJLISDV-UNNUSUAFSA-N 0 0 384.516 4.468 40 30 GIEBRN CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000006656764 570518226 /nfs/dbraw/zinc/51/82/26/570518226.db2.gz JGDYSKANGAYDEF-LBPRGKRZSA-N 0 0 399.541 4.270 40 30 GIEBRN C=CCN(c1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 ZINC000224725204 570526994 /nfs/dbraw/zinc/52/69/94/570526994.db2.gz AWBUEXRGIISYDJ-UHFFFAOYSA-N 0 0 386.698 4.484 40 30 GIEBRN CN(C)c1ccc(/C=C/C=N\NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000008627732 570536034 /nfs/dbraw/zinc/53/60/34/570536034.db2.gz TXOBEVDYMLFYEO-WVAHHYLBSA-N 0 0 382.577 4.185 40 30 GIEBRN N#CCn1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c2ccccc21 ZINC000059106028 570653405 /nfs/dbraw/zinc/65/34/05/570653405.db2.gz KKADFBXTTXOJRF-WOJGMQOQSA-N 0 0 376.416 4.196 40 30 GIEBRN COc1cc(/C=C2\S/C(=N\c3cc(C)ccc3C)NC2=O)ccc1OC(C)=O ZINC000059459438 570654307 /nfs/dbraw/zinc/65/43/07/570654307.db2.gz MMUYXBPNUXBZLP-ODLFYWEKSA-N 0 0 396.468 4.129 40 30 GIEBRN c1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cs1 ZINC000059514388 570659912 /nfs/dbraw/zinc/65/99/12/570659912.db2.gz QONHKBWTDNBPNI-DEDYPNTBSA-N 0 0 379.493 4.113 40 30 GIEBRN CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCC#N ZINC000408991248 570690166 /nfs/dbraw/zinc/69/01/66/570690166.db2.gz PXKCOVCMXMUDPV-UYRXBGFRSA-N 0 0 393.468 4.188 40 30 GIEBRN COCc1ccc(CN2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294751 570719104 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Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2cccs2)o1 ZINC000000796029 571006194 /nfs/dbraw/zinc/00/61/94/571006194.db2.gz NGUMIZVYGXKONT-LJQANCHMSA-N 0 0 393.464 4.471 40 30 GIEBRN CC(=O)N1C(=O)C(=NNc2cc(C(F)(F)F)ccc2Cl)c2ccccc21 ZINC000004926367 571010671 /nfs/dbraw/zinc/01/06/71/571010671.db2.gz RMOWSBGOOVAUAA-HAHDFKILSA-N 0 0 381.741 4.068 40 30 GIEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1C ZINC000005620358 571043844 /nfs/dbraw/zinc/04/38/44/571043844.db2.gz QIHZMIQGNUIAES-UHFFFAOYSA-N 0 0 394.500 4.082 40 30 GIEBRN CC1=CC(=O)[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 ZINC000004063516 817500166 /nfs/dbraw/zinc/50/01/66/817500166.db2.gz DXVHSOMRFHJYQX-BSDZUQITSA-N 0 0 394.467 4.329 40 30 GIEBRN CCOc1cc(C=NNc2nc3ccccc3[nH]2)cc(Br)c1OC ZINC000006387787 817686913 /nfs/dbraw/zinc/68/69/13/817686913.db2.gz PAIIGSBXVBNFMU-VXLYETTFSA-N 0 0 389.253 4.179 40 30 GIEBRN CN(C)c1ccc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1 ZINC000006419287 817689469 /nfs/dbraw/zinc/68/94/69/817689469.db2.gz SWRJXRRHRROCIN-QHCPKHFHSA-N 0 0 397.478 4.401 40 30 GIEBRN C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1ccc(C)cc1 ZINC000006477841 817697367 /nfs/dbraw/zinc/69/73/67/817697367.db2.gz RBJNDHHRNVXDMD-SJLPKXTDSA-N 0 0 384.549 4.227 40 30 GIEBRN COc1cc(/C=C/C(=O)c2ccccc2)cc(I)c1OC ZINC000052411141 822798502 /nfs/dbraw/zinc/79/85/02/822798502.db2.gz NXDAKSAITIBAEO-CMDGGOBGSA-N 0 0 394.208 4.205 40 30 GIEBRN CC[C@@H](C)Oc1ccc(CN=Nc2ncccc2[N+](=O)[O-])cc1Br ZINC000409076211 529382748 /nfs/dbraw/zinc/38/27/48/529382748.db2.gz ZQLVWFJVPZUDRT-VURRPDKYSA-N 0 0 393.241 4.376 40 30 GIEBRN Cc1ccc(NC(=O)COc2ccc(/C=N/OCc3ccccc3C#N)cc2)cc1 ZINC000408596712 231072984 /nfs/dbraw/zinc/07/29/84/231072984.db2.gz TUNPGEOEBOZCJF-CVKSISIWSA-N 0 0 399.450 4.435 40 30 GIEBRN CCC1N=NC(=S)N1N=Cc1cn(Cc2cccc(C)c2)c2ccccc12 ZINC000408849507 231121824 /nfs/dbraw/zinc/12/18/24/231121824.db2.gz WJFLDCMGFINJLC-WSDLNYQXSA-N 0 0 375.501 4.323 40 30 GIEBRN CC1N=NC(=S)N1N=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12 ZINC000408863582 231122365 /nfs/dbraw/zinc/12/23/65/231122365.db2.gz PNHSNNHTBPGONN-UFFVCSGVSA-N 0 0 381.892 4.414 40 30 GIEBRN COc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br ZINC000409046550 231150233 /nfs/dbraw/zinc/15/02/33/231150233.db2.gz KNMJUWHZEDAUPB-SDPNRITHSA-N 0 0 397.088 4.172 40 30 GIEBRN Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(O)cc1 ZINC000408931890 231133364 /nfs/dbraw/zinc/13/33/64/231133364.db2.gz RRTMDQQWZITVRA-LFVJCYFKSA-N 0 0 375.472 4.387 40 30 GIEBRN Cc1ccc(NC(=O)COC(=O)c2ccc(C=NNc3ccccc3)cc2)cc1 ZINC000409200995 231179407 /nfs/dbraw/zinc/17/94/07/231179407.db2.gz LBLGALACQKHOMH-IWIPYMOSSA-N 0 0 387.439 4.237 40 30 GIEBRN Cc1ccc(-c2ccc(C=Nn3c(=O)[nH]c4ccccc4c3=O)o2)cc1Cl ZINC000409358719 231195862 /nfs/dbraw/zinc/19/58/62/231195862.db2.gz LJMTUFXSTHCNSY-UHFFFAOYSA-N 0 0 379.803 4.206 40 30 GIEBRN CCc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)cc1 ZINC000409296498 529618827 /nfs/dbraw/zinc/61/88/27/529618827.db2.gz IOEVHGWHQHSPAD-UHFFFAOYSA-N 0 0 384.277 4.166 40 30 GIEBRN CN1C(=O)/C(=C/c2cn(Cc3ccc(C#N)cc3)c3ccccc23)SC1=S ZINC000409127595 530039717 /nfs/dbraw/zinc/03/97/17/530039717.db2.gz OFVKNFFTIWVVOA-GRSHGNNSSA-N 0 0 389.505 4.392 40 30 GIEBRN C=CCOc1ccccc1/C=C1\S/C(=N\c2ccc(OC)cc2OC)NC1=O ZINC000007275308 209725909 /nfs/dbraw/zinc/72/59/09/209725909.db2.gz HJRSSCXBZZTLQI-UNOMPAQXSA-N 0 0 396.468 4.160 40 30 GIEBRN COc1ccc(OC)c(NC(=S)NC(=O)c2cccc(Br)c2)c1 ZINC000005550086 209601369 /nfs/dbraw/zinc/60/13/69/209601369.db2.gz WZTDWSPHSABTTC-UHFFFAOYSA-N 0 0 395.278 4.004 40 30 GIEBRN O=C1CCCC2=C1[C@H](C1C(=O)CCCC1=O)c1cc(Br)ccc1O2 ZINC000005323266 209587548 /nfs/dbraw/zinc/58/75/48/209587548.db2.gz PJCMNWJPRBHCHC-KRWDZBQOSA-N 0 0 389.245 4.497 40 30 GIEBRN O=C1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000001662224 209335931 /nfs/dbraw/zinc/33/59/31/209335931.db2.gz OMQUVUPABDCOHI-RFTYBOQRSA-N 0 0 392.367 4.292 40 30 GIEBRN Cc1cc2cc(C#N)c(N3CCCN(C(=O)C4CCCCC4)CC3)nc2cc1C ZINC000001356752 209321642 /nfs/dbraw/zinc/32/16/42/209321642.db2.gz OFDOVXMMDWEOHL-UHFFFAOYSA-N 0 0 390.531 4.342 40 30 GIEBRN COC(=O)c1ccc(NC(=S)N/N=C/c2c(Cl)cccc2Cl)cc1 ZINC000001086035 209297597 /nfs/dbraw/zinc/29/75/97/209297597.db2.gz AXKNUNNJISQVCW-DJKKODMXSA-N 0 0 382.272 4.101 40 30 GIEBRN Cc1cc2cc(C#N)c(SCC(=O)c3ccc4c(c3)OCCO4)nc2cc1C ZINC000034791596 209248941 /nfs/dbraw/zinc/24/89/41/209248941.db2.gz NHDVKMHAVQCVLX-UHFFFAOYSA-N 0 0 390.464 4.470 40 30 GIEBRN Cc1cc([C@@](C)(O)C#C[C@](O)(c2ccccc2)C(F)(F)F)c(F)c(F)c1F ZINC000064220307 212074613 /nfs/dbraw/zinc/07/46/13/212074613.db2.gz WLYHBNOQMWXPAK-ROUUACIJSA-N 0 0 388.307 4.073 40 30 GIEBRN CC(C)CCN1CC(F)(F)C[C@@]2(CCCN(c3cccc(C#N)c3)C2=O)C1 ZINC000306140719 212052745 /nfs/dbraw/zinc/05/27/45/212052745.db2.gz VBZBBYANGXFMER-FQEVSTJZSA-N 0 0 375.463 4.059 40 30 GIEBRN COc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)c(C#N)c1 ZINC000225757561 211924421 /nfs/dbraw/zinc/92/44/21/211924421.db2.gz GMOHQDQFOIRLPK-UHFFFAOYSA-N 0 0 379.416 4.316 40 30 GIEBRN CC(C)COc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)c(C#N)c1 ZINC000225775290 211926843 /nfs/dbraw/zinc/92/68/43/211926843.db2.gz FECDGQDSYCTGET-UHFFFAOYSA-N 0 0 396.462 4.419 40 30 GIEBRN COc1ccc2cc(/C(C)=N/NS(=O)(=O)c3cc(C)ccc3C)ccc2c1 ZINC000006684136 211578422 /nfs/dbraw/zinc/57/84/22/211578422.db2.gz NKHILHJZGWIYDV-CJLVFECKSA-N 0 0 382.485 4.168 40 30 GIEBRN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc(F)c2)C2=C(C[C@H](C)CC2=O)N1 ZINC000004944143 211554987 /nfs/dbraw/zinc/55/49/87/211554987.db2.gz QRTPWBOHSLWBNV-ZSEKCTLFSA-N 0 0 391.446 4.073 40 30 GIEBRN CCOc1ccc2cc(C#N)c(SCC(=O)N3CCc4ccccc43)nc2c1 ZINC000004160557 211534040 /nfs/dbraw/zinc/53/40/40/211534040.db2.gz IKYMBGUSXUUJLY-UHFFFAOYSA-N 0 0 389.480 4.187 40 30 GIEBRN COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(OCC#N)cc1)[C@H]1CC=C[C@@H]21 ZINC000409154113 533131853 /nfs/dbraw/zinc/13/18/53/533131853.db2.gz JTPOMBFYRJLADS-FUHIMQAGSA-N 0 0 377.400 4.332 40 30 GIEBRN COc1cc2c(cc1/C=N/c1ccc(I)c(C)c1)OCO2 ZINC000409075544 533152407 /nfs/dbraw/zinc/15/24/07/533152407.db2.gz RPQHZZBNWLLVDS-QGMBQPNBSA-N 0 0 395.196 4.088 40 30 GIEBRN COc1ccc(/N=C\c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)cn1 ZINC000409383529 533250906 /nfs/dbraw/zinc/25/09/06/533250906.db2.gz ZOJOUUJBDYULJA-CFRMEGHHSA-N 0 0 389.455 4.475 40 30 GIEBRN COc1ccc(/N=C\c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)cc1 ZINC000408998105 533251919 /nfs/dbraw/zinc/25/19/19/533251919.db2.gz IACCLTBMHXXZIV-IWIPYMOSSA-N 0 0 390.439 4.472 40 30 GIEBRN COc1ccc(Br)cc1[C@@H]1C(C(C)=O)=C(C)NC2=C1C(=O)CCC2 ZINC000016606673 533267579 /nfs/dbraw/zinc/26/75/79/533267579.db2.gz ADFXRFMLKANSFG-GOSISDBHSA-N 0 0 390.277 4.015 40 30 GIEBRN COc1ccc(CN/N=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)cc1OC ZINC000020195922 533550985 /nfs/dbraw/zinc/55/09/85/533550985.db2.gz FGIQVSSOZHQQDX-YDZHTSKRSA-N 0 0 395.415 4.304 40 30 GIEBRN COc1ccc(OC)c([C@@H]2CC(=O)N(c3ccccc3F)C3=C2C(=O)CCC3)c1 ZINC000004944942 136194225 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COc1ccc(/N=C2/NC(=O)/C(=C/c3cccc(Br)c3)S2)cc1 ZINC000007275656 570502209 /nfs/dbraw/zinc/50/22/09/570502209.db2.gz FIFKPXRHUHCJGN-GDNBJRDFSA-N 0 0 389.274 4.349 40 30 GIEBRN O=c1c2c3c(sc2ncn1/N=C/c1ccccc1C(F)(F)F)CCCC3 ZINC000003276430 570600806 /nfs/dbraw/zinc/60/08/06/570600806.db2.gz IOFOCLNAWBGKMU-NUGSKGIGSA-N 0 0 377.391 4.238 40 30 GIEBRN COc1ccc(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1OC ZINC000003280777 570601319 /nfs/dbraw/zinc/60/13/19/570601319.db2.gz BCRWCXZBKZZSQJ-DJKKODMXSA-N 0 0 384.288 4.331 40 30 GIEBRN COc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNc2ccc([N+](=O)[O-])cc2)o1 ZINC000083319222 570629207 /nfs/dbraw/zinc/62/92/07/570629207.db2.gz SINLCDYEELVFKF-ODLFYWEKSA-N 0 0 382.332 4.218 40 30 GIEBRN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](C)C3)[C@H]2c2ccccc2)n1 ZINC000004802781 570632956 /nfs/dbraw/zinc/63/29/56/570632956.db2.gz NVJWXTVQUNWOPT-FPTDNZKUSA-N 0 0 387.483 4.243 40 30 GIEBRN COC(=O)c1ccc(/N=C/c2cc(Br)c(N3CCCC3)o2)cc1 ZINC000059248420 570652507 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570762508 /nfs/dbraw/zinc/76/25/08/570762508.db2.gz IQKJLPLQZHVKRW-PNHOKKKMSA-N 0 0 384.501 4.083 40 30 GIEBRN C=CCOc1c(Br)cc(C=C2C(=O)c3ccccc3C2=O)cc1OC ZINC000011286477 570794230 /nfs/dbraw/zinc/79/42/30/570794230.db2.gz RWMWUTZMCINODT-UHFFFAOYSA-N 0 0 399.240 4.485 40 30 GIEBRN O=[N+]([O-])c1ccc(NN=Cc2cc(Br)c(Br)o2)cc1 ZINC000016427927 570924445 /nfs/dbraw/zinc/92/44/45/570924445.db2.gz RCCUTYSIMPHZDZ-NSIKDUERSA-N 0 0 389.003 4.159 40 30 GIEBRN COc1cccc(CN=Nc2nc(Cl)c(C#N)c(Cl)c2Cl)c1OC ZINC000004460146 570992274 /nfs/dbraw/zinc/99/22/74/570992274.db2.gz HEZIRLZYTUMXFY-IFRROFPPSA-N 0 0 385.638 4.377 40 30 GIEBRN Cc1ccccc1OC1CCN(CC(=O)Nc2nnc(C(C)(C)C)s2)CC1 ZINC000019664358 571027143 /nfs/dbraw/zinc/02/71/43/571027143.db2.gz KMSIHGAOAACDAJ-UHFFFAOYSA-N 0 0 388.537 4.275 40 30 GIEBRN CC1=CC(=O)[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 ZINC000004080967 571685099 /nfs/dbraw/zinc/68/50/99/571685099.db2.gz HIQLOIOGTRDMIW-QSOCRCLWSA-N 0 0 396.483 4.120 40 30 endogenous,in-man GIEBRN CCNC(=S)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc21 ZINC000006655066 817716157 /nfs/dbraw/zinc/71/61/57/817716157.db2.gz SBUHJWRIZPUWKV-ZMOGYAJESA-N 0 0 381.476 4.376 40 30 GIEBRN COc1ccc(C(=O)/C=C/c2cc(Br)c(OC)cc2OC)cc1 ZINC000007939562 817965244 /nfs/dbraw/zinc/96/52/44/817965244.db2.gz IAMVDIGWJAZBFL-RMKNXTFCSA-N 0 0 377.234 4.371 40 30 GIEBRN O=C([O-])c1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000012468122 818161934 /nfs/dbraw/zinc/16/19/34/818161934.db2.gz BGVOSNVQWAJEBO-ONUIUJJFSA-N 0 0 397.478 4.106 40 30 GIEBRN CCCOc1ccc(/C=N\OCC(=O)Nc2cc(C)ccc2C)cc1OCC ZINC000033621341 821058017 /nfs/dbraw/zinc/05/80/17/821058017.db2.gz GTWXTNBOMCZKEN-UCQKPKSFSA-N 0 0 384.476 4.480 40 30 GIEBRN COc1cc(C=NN2C(=S)N=NC2C)ccc1OCc1c(C)cc(C)cc1C ZINC000408854987 231121777 /nfs/dbraw/zinc/12/17/77/231121777.db2.gz LMPYWJBQCYMJCK-SSDVNMTOSA-N 0 0 396.516 4.270 40 30 GIEBRN Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(OCC#N)cc2)S1 ZINC000408737638 231108669 /nfs/dbraw/zinc/10/86/69/231108669.db2.gz FMRVAWIOWLKZIW-BOPFTXTBSA-N 0 0 383.860 4.442 40 30 GIEBRN Cc1ccc(/N=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1Cl ZINC000408799822 231114955 /nfs/dbraw/zinc/11/49/55/231114955.db2.gz LQBLBKNOYCXMIZ-PAEMTNLTSA-N 0 0 386.879 4.073 40 30 GIEBRN Cc1cc(C(F)(F)F)n2nc(-c3ccc(Br)cc3)c(C#N)c2n1 ZINC000408920528 231131706 /nfs/dbraw/zinc/13/17/06/231131706.db2.gz JSNDRPAROKFUEJ-UHFFFAOYSA-N 0 0 381.155 4.358 40 30 GIEBRN O=C(Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21)NC1CCCC1 ZINC000409143113 231171087 /nfs/dbraw/zinc/17/10/87/231171087.db2.gz NBQQJIYYWLFCRK-UHFFFAOYSA-N 0 0 398.462 4.163 40 30 GIEBRN O=[N+]([O-])c1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000409068853 231154125 /nfs/dbraw/zinc/15/41/25/231154125.db2.gz JKXIZGUCYWJCAA-XSFVSMFZSA-N 0 0 382.397 4.113 40 30 GIEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O ZINC000409167763 231173946 /nfs/dbraw/zinc/17/39/46/231173946.db2.gz MVNATBCFBGTZDW-LDADJPATSA-N 0 0 393.468 4.378 40 30 GIEBRN O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cccc(O)c1 ZINC000409274624 231188536 /nfs/dbraw/zinc/18/85/36/231188536.db2.gz FAIZOKKGPIKVKV-UHFFFAOYSA-N 0 0 381.391 4.398 40 30 GIEBRN COc1ccc(/C=C/C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1 ZINC000409281457 231188693 /nfs/dbraw/zinc/18/86/93/231188693.db2.gz MKURCKJMXAJZMJ-XVYPUBKXSA-N 0 0 398.260 4.023 40 30 GIEBRN O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(O)cc1O ZINC000409306590 231188817 /nfs/dbraw/zinc/18/88/17/231188817.db2.gz QEOCOQSWMYSSCN-UHFFFAOYSA-N 0 0 397.390 4.103 40 30 GIEBRN CC(C)=NN[C@H]1S[C@@H](NN=C(C)C)N(c2ccccc2)N1c1ccccc1 ZINC000016138678 210184977 /nfs/dbraw/zinc/18/49/77/210184977.db2.gz CRWVFZWQQBBINS-BGYRXZFFSA-N 0 0 382.537 4.199 40 30 GIEBRN COc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCC#N ZINC000006306194 209643073 /nfs/dbraw/zinc/64/30/73/209643073.db2.gz AUQJAFNMMHOOFS-QGOAFFKASA-N 0 0 390.439 4.240 40 30 GIEBRN N#Cc1cc2ccccc2nc1SCC(=O)NCCc1c[nH]c2ccccc12 ZINC000001331063 209319716 /nfs/dbraw/zinc/31/97/16/209319716.db2.gz AVMVUALSLINSFR-UHFFFAOYSA-N 0 0 386.480 4.039 40 30 GIEBRN CC[C@H](C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000001085170 209298402 /nfs/dbraw/zinc/29/84/02/209298402.db2.gz UORBWZZLNHSZFQ-BPUTZDHNSA-N 0 0 386.517 4.361 40 30 GIEBRN C=C1[C@@H](C)[C@]23C[C@H]1C[C@@H]2[C@@H](c1ccc(OCCN2CCCC2=O)cc1)OCC3 ZINC000257284746 209224793 /nfs/dbraw/zinc/22/47/93/209224793.db2.gz PECOILNRHGYAMK-XXHXRFKQSA-N 0 0 381.516 4.368 40 30 GIEBRN C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)CC)CC1 ZINC000257243813 209224427 /nfs/dbraw/zinc/22/44/27/209224427.db2.gz IIQZRCUPEVEGIW-UHFFFAOYSA-N 0 0 390.527 4.217 40 30 GIEBRN C=CCSc1ccccc1C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 ZINC000219808762 209187871 /nfs/dbraw/zinc/18/78/71/209187871.db2.gz JOEICKPVXXWDKB-MRXNPFEDSA-N 0 0 396.512 4.126 40 30 GIEBRN CCOC(=O)c1ccc(N=NCc2c(O)ccc3ccccc32)c([N+](=O)[O-])c1 ZINC000005953234 212066517 /nfs/dbraw/zinc/06/65/17/212066517.db2.gz USPAWGRKZQKNEM-CIAFOILYSA-N 0 0 379.372 4.076 40 30 GIEBRN COc1cc(/C=C2\S/C(=N\c3ccc(C#N)cc3)NC2=O)ccc1OC(C)C ZINC000002798691 212062639 /nfs/dbraw/zinc/06/26/39/212062639.db2.gz NSOYIARRELLWME-ODLFYWEKSA-N 0 0 393.468 4.246 40 30 GIEBRN CCOc1cc(C#N)cc(I)c1OCc1cccc(F)c1 ZINC000216826639 209174681 /nfs/dbraw/zinc/17/46/81/209174681.db2.gz TZBMBXVVCDYVHD-UHFFFAOYSA-N 0 0 397.187 4.280 40 30 GIEBRN Cc1ccnn1CCC(=O)NC1(C#Cc2cncc3ccccc23)CCCCC1 ZINC000019238495 209171943 /nfs/dbraw/zinc/17/19/43/209171943.db2.gz AVBRPGQEKGOHNZ-UHFFFAOYSA-N 0 0 386.499 4.001 40 30 GIEBRN Cc1ccc(COc2nn(Cc3ccc(Br)cc3)c(N)c2C#N)cc1 ZINC000225843597 211932315 /nfs/dbraw/zinc/93/23/15/211932315.db2.gz IXGKSHSPLVVVOH-UHFFFAOYSA-N 0 0 397.276 4.035 40 30 GIEBRN COc1ccc(C)cc1NC(=O)CSc1nc2c(C)cccc2cc1C#N ZINC000004849029 211551159 /nfs/dbraw/zinc/55/11/59/211551159.db2.gz WMILRYGANYDCFH-UHFFFAOYSA-N 0 0 377.469 4.463 40 30 GIEBRN CCc1ccc2nc(SCC(=O)NCc3ccc(OC)cc3)c(C#N)cc2c1 ZINC000004848959 211550627 /nfs/dbraw/zinc/55/06/27/211550627.db2.gz KRNLEKYWEZCFJB-UHFFFAOYSA-N 0 0 391.496 4.086 40 30 GIEBRN COc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000409402322 532951139 /nfs/dbraw/zinc/95/11/39/532951139.db2.gz DVCIHPDWMFOWJZ-UHFFFAOYSA-N 0 0 398.466 4.020 40 30 GIEBRN COc1cc(N2CCOCC2)ccc1/C=N\c1ccc(Br)cc1C ZINC000409235818 532959206 /nfs/dbraw/zinc/95/92/06/532959206.db2.gz BZPKDFJQUTYPDP-BKUYFWCQSA-N 0 0 389.293 4.353 40 30 GIEBRN Cc1cccc(-c2nc(SCC(=O)Nc3cc(Cl)ccc3C#N)n[nH]2)c1 ZINC000019927528 210309575 /nfs/dbraw/zinc/30/95/75/210309575.db2.gz BZVMVYJZOUSRMK-UHFFFAOYSA-N 0 0 383.864 4.036 40 30 GIEBRN COc1cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OC(C)C ZINC000409046006 533390164 /nfs/dbraw/zinc/39/01/64/533390164.db2.gz QUQWGNSGWXRTBM-QPJQQBGISA-N 0 0 376.272 4.196 40 30 GIEBRN COc1ccc([C@@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CCC3)c(OC)c1 ZINC000004944944 136194235 /nfs/dbraw/zinc/19/42/35/136194235.db2.gz RNIOJNOESRZPAG-SFHVURJKSA-N 0 0 395.430 4.371 40 30 GIEBRN Cc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)o1 ZINC000409294856 533741459 /nfs/dbraw/zinc/74/14/59/533741459.db2.gz NCRUJPUEPVUWQV-UHFFFAOYSA-N 0 0 388.265 4.240 40 30 GIEBRN COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccccc2OCC#N)S1 ZINC000408864037 533866961 /nfs/dbraw/zinc/86/69/61/533866961.db2.gz RLLKVMQWIKPBDH-YVLHZVERSA-N 0 0 399.859 4.143 40 30 GIEBRN COC(=O)c1ccccc1-n1c(C)cc(C=NNc2nc3ccccc3[nH]2)c1C ZINC000408587338 534286594 /nfs/dbraw/zinc/28/65/94/534286594.db2.gz FKPQTHVEKJYXKL-YDZHTSKRSA-N 0 0 387.443 4.203 40 30 GIEBRN C#CCOc1ccc(CN(Cc2cccs2)Cc2cccnc2)cc1OC ZINC000013569733 518324717 /nfs/dbraw/zinc/32/47/17/518324717.db2.gz JWWCQFWBNBMMRN-UHFFFAOYSA-N 0 0 378.497 4.366 40 30 GIEBRN C=CCN(c1ccc(F)cc1F)S(=O)(=O)c1ccc(Br)cc1 ZINC000224734232 518812732 /nfs/dbraw/zinc/81/27/32/518812732.db2.gz YTGNMUNGHLPFPB-UHFFFAOYSA-N 0 0 388.233 4.109 40 30 GIEBRN C=CCN(c1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(SC)cc1 ZINC000224989943 518816981 /nfs/dbraw/zinc/81/69/81/518816981.db2.gz PBAOZHVBSBFABW-UHFFFAOYSA-N 0 0 378.475 4.006 40 30 GIEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1cc(F)cc(F)c1 ZINC000020633286 518973406 /nfs/dbraw/zinc/97/34/06/518973406.db2.gz CKGVCGYHZRASPA-IBGZPJMESA-N 0 0 381.382 4.333 40 30 GIEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1cccc(OCC)c1 ZINC000020672373 518973695 /nfs/dbraw/zinc/97/36/95/518973695.db2.gz RPPDAHZHNJLPGR-NRFANRHFSA-N 0 0 389.455 4.453 40 30 GIEBRN C=CCOc1cccc(NC(=O)c2cccc(I)c2)c1 ZINC000056387680 519056165 /nfs/dbraw/zinc/05/61/65/519056165.db2.gz FYCFNIPLEFMUET-UHFFFAOYSA-N 0 0 379.197 4.108 40 30 GIEBRN C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nc2sc(C)cc2c1=O ZINC000005017288 519215504 /nfs/dbraw/zinc/21/55/04/519215504.db2.gz PYIXAZJYUHMZSS-UHFFFAOYSA-N 0 0 399.541 4.246 40 30 GIEBRN CC(=O)C1=C(Nc2ccc(C)cc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccccc1 ZINC000013511454 519367585 /nfs/dbraw/zinc/36/75/85/519367585.db2.gz JMKJZHKMDUEINT-KMDXXIMOSA-N 0 0 377.484 4.394 40 30 GIEBRN Cc1cccc(OCC(=O)Nc2c(C)cc3nc(N=NC(C)C)sc3c2C)c1 ZINC000072228767 519445476 /nfs/dbraw/zinc/44/54/76/519445476.db2.gz LLHASEAJYOCGLJ-UHFFFAOYSA-N 0 0 396.516 4.469 40 30 GIEBRN CC(=O)Oc1ccc(NC2=NC(=O)SC2=Cc2ccccc2OC(C)=O)cc1 ZINC000032594633 519758962 /nfs/dbraw/zinc/75/89/62/519758962.db2.gz ZCNLOLRIPNGLPU-WQRHYEAKSA-N 0 0 396.424 4.065 40 30 GIEBRN CCCCN1c2ccccc2/C(=N\NC(=S)Nc2cccc(C)c2C)C1=O ZINC000005869758 520599445 /nfs/dbraw/zinc/59/94/45/520599445.db2.gz GMAJRBDIKMUGDS-FCDQGJHFSA-N 0 0 380.517 4.141 40 30 GIEBRN Ic1ccc(-c2ccc(CN=Nc3ccccn3)o2)cc1 ZINC000408730359 534540121 /nfs/dbraw/zinc/54/01/21/534540121.db2.gz QBGDEVUIYBSBAH-ODLFYWEKSA-N 0 0 389.196 4.392 40 30 GIEBRN O=C(Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1)c1cccc(Cl)c1 ZINC000408891505 534567554 /nfs/dbraw/zinc/56/75/54/534567554.db2.gz ROKGKGVMADPLQY-SSDVNMTOSA-N 0 0 396.790 4.308 40 30 GIEBRN CC[C@@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1 ZINC000102728191 522002857 /nfs/dbraw/zinc/00/28/57/522002857.db2.gz SZWSCHASVIKEHC-VSZNYVQBSA-N 0 0 394.519 4.309 40 30 GIEBRN O=C(COc1ccccc1/C=N/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1 ZINC000409039288 534634998 /nfs/dbraw/zinc/63/49/98/534634998.db2.gz CGVRIRBKHGBSNJ-HYARGMPZSA-N 0 0 375.384 4.363 40 30 GIEBRN COC(=O)/C(C#N)=N/C(=C/C=C1\N(C)c2ccccc2C1(C)C)c1ccccc1 ZINC000017108594 522740441 /nfs/dbraw/zinc/74/04/41/522740441.db2.gz AWLYLESJISVDAJ-ZAWBDHGCSA-N 0 0 385.467 4.477 40 30 GIEBRN COc1ccc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)cc1[N+](=O)[O-] ZINC000059419083 523411319 /nfs/dbraw/zinc/41/13/19/523411319.db2.gz NYNPXASOXLMVKG-OQLLNIDSSA-N 0 0 389.820 4.148 40 30 GIEBRN CCc1ccc2c(c1)C(=NNc1cccc(Cl)c1C)C(=O)N2C1CSC1 ZINC000223724895 524059137 /nfs/dbraw/zinc/05/91/37/524059137.db2.gz MKFOJEZOFIABHU-NMWGTECJSA-N 0 0 385.920 4.489 40 30 GIEBRN Cc1cc(C(F)(F)F)n(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1 ZINC000100210291 524203386 /nfs/dbraw/zinc/20/33/86/524203386.db2.gz CILNRJYVLUSSFF-UHFFFAOYSA-N 0 0 396.131 4.319 40 30 GIEBRN COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000066091505 525219706 /nfs/dbraw/zinc/21/97/06/525219706.db2.gz QOOFZULKKXERPL-OAQYLSRUSA-N 0 0 397.515 4.498 40 30 GIEBRN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccnc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000018067828 526027996 /nfs/dbraw/zinc/02/79/96/526027996.db2.gz MOLRVEOJKHSBCO-OAQYLSRUSA-N 0 0 384.435 4.481 40 30 GIEBRN CSc1ccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3nc(C)nn32)cc1 ZINC000019959938 526065394 /nfs/dbraw/zinc/06/53/94/526065394.db2.gz ZEWGGEKHVIAYLJ-JLTOFOAXSA-N 0 0 392.484 4.317 40 30 GIEBRN CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000019960144 526217857 /nfs/dbraw/zinc/21/78/57/526217857.db2.gz BIZNIRPTFDDRCE-KZULUSFZSA-N 0 0 396.447 4.148 40 30 GIEBRN CC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000408719124 526395830 /nfs/dbraw/zinc/39/58/30/526395830.db2.gz GLDPSDIFNVFSKA-INIZCTEOSA-N 0 0 391.290 4.091 40 30 GIEBRN Brc1cc(/C=N/c2ccccc2)oc1I ZINC000408951011 526634966 /nfs/dbraw/zinc/63/49/66/526634966.db2.gz HGZALYHJDLGZHY-VGOFMYFVSA-N 0 0 375.991 4.397 40 30 GIEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)C(C)=C2C(=O)OC)cc1 ZINC000408999360 526833762 /nfs/dbraw/zinc/83/37/62/526833762.db2.gz KPBVRHYPPZGLCM-HKWRFOASSA-N 0 0 375.424 4.129 40 30 GIEBRN C=CCOc1ccc(NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)cc1 ZINC000225229943 526894658 /nfs/dbraw/zinc/89/46/58/526894658.db2.gz VIWXICCZBPBAQF-UHFFFAOYSA-N 0 0 375.490 4.493 40 30 GIEBRN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc4ncccc4c3)c2C)C1=O ZINC000409045424 526914193 /nfs/dbraw/zinc/91/41/93/526914193.db2.gz YIVLADBYCNVYOV-DEDYPNTBSA-N 0 0 387.464 4.312 40 30 GIEBRN C#CCOc1ccc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000409334193 527092529 /nfs/dbraw/zinc/09/25/29/527092529.db2.gz VXDQWPGHNJSUFJ-LDADJPATSA-N 0 0 399.468 4.252 40 30 GIEBRN C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1O ZINC000408781003 527228739 /nfs/dbraw/zinc/22/87/39/527228739.db2.gz PQFCWRHVSLAGLY-QUYTYNJFSA-N 0 0 396.512 4.291 40 30 GIEBRN C=CCc1cc(C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)ccc1OC ZINC000096248316 527230172 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CCOc1cc(/C=C2\SC(=O)N(C)C2=O)ccc1OCc1ccccc1C#N ZINC000408806561 528196879 /nfs/dbraw/zinc/19/68/79/528196879.db2.gz AACIJLCTRHPMHO-ODLFYWEKSA-N 0 0 394.452 4.202 40 30 GIEBRN CCOc1cc(/C=N/c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2C)ccc1O ZINC000408978415 528201208 /nfs/dbraw/zinc/20/12/08/528201208.db2.gz ZPQRPLNXRPKGCV-CIAFOILYSA-N 0 0 380.404 4.252 40 30 GIEBRN CCOc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc(Cl)c1OC ZINC000409370843 528201267 /nfs/dbraw/zinc/20/12/67/528201267.db2.gz UQWAYUROPNXCQP-FBHDLOMBSA-N 0 0 397.258 4.390 40 30 GIEBRN CCOc1ccc(/N=C2/S[C@H](Cc3ccc4c(c3)OCO4)C(=O)N2CC)cc1 ZINC000409144525 528374178 /nfs/dbraw/zinc/37/41/78/528374178.db2.gz KLPZBSJKAYJYLD-XKXPVHLMSA-N 0 0 398.484 4.008 40 30 GIEBRN CCOCCN1C(=O)/C(=C/c2cc(C)n(C)c2C)S/C1=N/c1ccccc1 ZINC000408929689 528727248 /nfs/dbraw/zinc/72/72/48/528727248.db2.gz MPKSDWDQYAZXRL-GKVQKNEHSA-N 0 0 383.517 4.282 40 30 GIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1sccc1C ZINC000409316038 528758934 /nfs/dbraw/zinc/75/89/34/528758934.db2.gz 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CN1C(=O)[C@@H](Cc2ccccc2)S/C1=N/c1ccc(Br)cc1 ZINC000008091959 817998889 /nfs/dbraw/zinc/99/88/89/817998889.db2.gz SJVGLCHLDDIPJR-QFPXGYFVSA-N 0 0 375.291 4.253 40 30 GIEBRN CC(C)(C)n1nnnc1[C@H](c1ccc(C#N)cc1)N1CCCC2(CCCCC2)C1 ZINC000057710566 823323873 /nfs/dbraw/zinc/32/38/73/823323873.db2.gz XRUBVUARCYWWMP-FQEVSTJZSA-N 0 0 392.551 4.435 40 30 GIEBRN Cc1ccc(CN2CCN(/N=C\c3cc([N+](=O)[O-])ccc3Cl)CC2)c(C)c1 ZINC000028351338 820328707 /nfs/dbraw/zinc/32/87/07/820328707.db2.gz NKLSKSQTTKYZOK-XKZIYDEJSA-N 0 0 386.883 4.017 40 30 GIEBRN COCc1cc(C)nc(N=NCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1C#N ZINC000033922013 821061170 /nfs/dbraw/zinc/06/11/70/821061170.db2.gz FNOYIJXKQMMUTB-JJFYIABZSA-N 0 0 391.387 4.022 40 30 GIEBRN O=S(=O)(c1ccc(/N=C/c2cccs2)cc1)N1CCc2ccccc2C1 ZINC000408729437 231106312 /nfs/dbraw/zinc/10/63/12/231106312.db2.gz FJJROHLZCHTPHT-KGENOOAVSA-N 0 0 382.510 4.246 40 30 GIEBRN COc1ccc(-c2csc(NC(=O)c3ccc(C#N)cc3F)n2)cc1OC ZINC000408619985 231083433 /nfs/dbraw/zinc/08/34/33/231083433.db2.gz FTVTXZSVTZIGGY-UHFFFAOYSA-N 0 0 383.404 4.090 40 30 GIEBRN Cc1sc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)c(C#N)c1C ZINC000408628885 231089333 /nfs/dbraw/zinc/08/93/33/231089333.db2.gz XOOGAICLSMXNNZ-UHFFFAOYSA-N 0 0 387.530 4.398 40 30 GIEBRN COc1ccc([N+](=O)[O-])cc1/N=C\c1cc(Br)c(N2CCCC2)o1 ZINC000408852135 231121361 /nfs/dbraw/zinc/12/13/61/231121361.db2.gz IOTBMXHWHFEXOT-ZDLGFXPLSA-N 0 0 394.225 4.310 40 30 GIEBRN CCC1N=NC(=S)N1N=Cc1c(C)n(Cc2cccc(F)c2)c2ccccc12 ZINC000408857017 231122622 /nfs/dbraw/zinc/12/26/22/231122622.db2.gz MPTVUGNHTRYSLG-FSJBWODESA-N 0 0 393.491 4.462 40 30 GIEBRN COc1ccc(/C=N/c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2C)cc1OC ZINC000408976170 231139991 /nfs/dbraw/zinc/13/99/91/231139991.db2.gz PZLNWOIWEDTRRD-CIAFOILYSA-N 0 0 380.404 4.165 40 30 GIEBRN O=C1CSC(=N/N=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)N1 ZINC000408986845 231142204 /nfs/dbraw/zinc/14/22/04/231142204.db2.gz POJWPQAPVGUCMT-DNTJNYDQSA-N 0 0 394.283 4.125 40 30 GIEBRN Cc1cc(Br)ccc1/N=C\c1ccc(N2CCOCC2)c(F)c1 ZINC000409138882 231170485 /nfs/dbraw/zinc/17/04/85/231170485.db2.gz JGBYAAQSXAXTQI-MTJSOVHGSA-N 0 0 377.257 4.484 40 30 GIEBRN O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cccnc1 ZINC000409280580 231188624 /nfs/dbraw/zinc/18/86/24/231188624.db2.gz LMPPIAFFIDNNCO-UHFFFAOYSA-N 0 0 394.356 4.360 40 30 GIEBRN Cc1ccccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409305122 231188899 /nfs/dbraw/zinc/18/88/99/231188899.db2.gz LXLYJGJQBRXWKL-UHFFFAOYSA-N 0 0 384.277 4.473 40 30 GIEBRN COc1ccc(NC(=S)NN=C2C(=O)Nc3c2cc(Cl)cc3Cl)cc1 ZINC000005639910 209605755 /nfs/dbraw/zinc/60/57/55/209605755.db2.gz HPXWWBMVIMFLLU-UHFFFAOYSA-N 0 0 395.271 4.294 40 30 GIEBRN O=[N+]([O-])c1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc1 ZINC000002348545 209359085 /nfs/dbraw/zinc/35/90/85/209359085.db2.gz GOOQPHLVRPCNFW-LSCVHKIXSA-N 0 0 394.243 4.331 40 30 GIEBRN CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1OC(=O)c1ccncc1 ZINC000001440465 209328369 /nfs/dbraw/zinc/32/83/69/209328369.db2.gz SOPWPCRVFCYNPA-UHFFFAOYSA-N 0 0 382.460 4.032 40 30 GIEBRN COC(=O)c1cccc(NC(=S)N/N=C/c2ccc(Cl)cc2Cl)c1 ZINC000001084550 209298650 /nfs/dbraw/zinc/29/86/50/209298650.db2.gz LBEOMRMZOHGPGO-DJKKODMXSA-N 0 0 382.272 4.101 40 30 GIEBRN CCc1ccc(C2=C[C@@H](c3cccc(Br)c3)[C@@H](C#N)C(=O)N2)cc1 ZINC000001085419 209298387 /nfs/dbraw/zinc/29/83/87/209298387.db2.gz FFUAQRYDYXRHLM-ZWKOTPCHSA-N 0 0 381.273 4.406 40 30 GIEBRN CNC(=S)N/N=C/c1ccc(OCCOc2cc(C)ccc2C(C)C)cc1 ZINC000006189903 212068993 /nfs/dbraw/zinc/06/89/93/212068993.db2.gz QISSDAGWMQCIBE-OEAKJJBVSA-N 0 0 385.533 4.004 40 30 GIEBRN COc1ccc(/C=N/N2C(=O)c3ccccc3O[C@H]2c2ccc(OC)cc2)cc1 ZINC000005235716 212064681 /nfs/dbraw/zinc/06/46/81/212064681.db2.gz OAOLAGLUPYWHBJ-GVFUYMABSA-N 0 0 388.423 4.271 40 30 GIEBRN Cc1ccc(Cc2c(N)cc(C#N)n2CC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000225861229 211933088 /nfs/dbraw/zinc/93/30/88/211933088.db2.gz DPFHRRIVNPNESU-UHFFFAOYSA-N 0 0 378.863 4.133 40 30 GIEBRN Cc1ccccc1Cn1nc(Cc2ccc(Br)cc2)c(C#N)c1N ZINC000225844337 211931753 /nfs/dbraw/zinc/93/17/53/211931753.db2.gz YIIQGQGWMOARGI-UHFFFAOYSA-N 0 0 381.277 4.047 40 30 GIEBRN C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Cl)cc2)c1=S ZINC000006856344 209141729 /nfs/dbraw/zinc/14/17/29/209141729.db2.gz QTFWAQORJAEQTJ-UHFFFAOYSA-N 0 0 385.876 4.011 40 30 GIEBRN COc1ccc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)cc1OC ZINC000004849011 211552154 /nfs/dbraw/zinc/55/21/54/211552154.db2.gz AGXFAQRHSFEEDL-UHFFFAOYSA-N 0 0 393.468 4.163 40 30 GIEBRN CCCCCCCCCCNC(=O)CSC(=S)N(CCC#N)CCC#N ZINC000100934584 211394022 /nfs/dbraw/zinc/39/40/22/211394022.db2.gz MZUOGVQSUUEBQK-UHFFFAOYSA-N 0 0 396.626 4.391 40 30 GIEBRN O=C1C(=O)N(c2cccnc2)[C@H](c2ccccc2)C1=C(O)C=Cc1ccccc1 ZINC000020315026 210328027 /nfs/dbraw/zinc/32/80/27/210328027.db2.gz VEDFWBLKXGLCMN-DGXIYAMASA-N 0 0 382.419 4.264 40 30 GIEBRN C[C@@H]1CC(=O)C2C(=Nc3ncnn3[C@@H]2c2ccc(OCc3ccccc3)cc2)C1 ZINC000014607487 221313160 /nfs/dbraw/zinc/31/31/60/221313160.db2.gz ISOYCCALSXXRJA-OYHNWAKOSA-N 0 0 386.455 4.125 40 30 GIEBRN COc1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc1 ZINC000408751985 533240567 /nfs/dbraw/zinc/24/05/67/533240567.db2.gz DLCPZGXOGGQSPD-OVCLIPMQSA-N 0 0 389.820 4.148 40 30 GIEBRN COc1cccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1O ZINC000409283812 533443171 /nfs/dbraw/zinc/44/31/71/533443171.db2.gz RZPUJIVKDSZSSG-UHFFFAOYSA-N 0 0 377.444 4.041 40 30 GIEBRN COc1cc(CN=Nc2nc(C)cs2)ccc1OC(=O)c1ccc(C)cc1 ZINC000409061405 533483188 /nfs/dbraw/zinc/48/31/88/533483188.db2.gz WYUBTMAEOWQHAH-SRZZPIQSSA-N 0 0 381.457 4.434 40 30 GIEBRN Brc1cc(/C=N\C2CCCCC2)oc1I ZINC000408855976 526634574 /nfs/dbraw/zinc/63/45/74/526634574.db2.gz GVOSIWSTYAVOFL-AUWJEWJLSA-N 0 0 382.039 4.398 40 30 GIEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccco3)cc21 ZINC000409275540 533911720 /nfs/dbraw/zinc/91/17/20/533911720.db2.gz JZHXMWDQXRSFMP-UHFFFAOYSA-N 0 0 385.379 4.294 40 30 GIEBRN COC(=O)c1ccc(-n2c(C)cc(C=NNc3ccc([N+](=O)[O-])cc3)c2C)cc1 ZINC000408742193 533951978 /nfs/dbraw/zinc/95/19/78/533951978.db2.gz NSRBCMFSIHKMGM-LPYMAVHISA-N 0 0 392.415 4.235 40 30 GIEBRN COC(=O)c1ccc(/N=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)cc1 ZINC000409114984 533965716 /nfs/dbraw/zinc/96/57/16/533965716.db2.gz GDQRSZCYSQXVMQ-UUYOSTAYSA-N 0 0 394.412 4.073 40 30 GIEBRN Cc1cc(C=NN2C(=O)CSC2=S)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000409331805 534014365 /nfs/dbraw/zinc/01/43/65/534014365.db2.gz OACBMKXCWRJUAH-ODCIPOBUSA-N 0 0 397.447 4.307 40 30 GIEBRN Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000409340651 534146627 /nfs/dbraw/zinc/14/66/27/534146627.db2.gz AFWLRRKCMCNUHM-UHFFFAOYSA-N 0 0 392.846 4.045 40 30 GIEBRN COC(=O)c1ccc(Cl)c(/N=C/c2ccc(OCC(=O)OC(C)C)cc2)c1 ZINC000409187004 534159413 /nfs/dbraw/zinc/15/94/13/534159413.db2.gz KSIPSGZWFDMCLP-SSDVNMTOSA-N 0 0 389.835 4.208 40 30 GIEBRN COC(=O)c1cccc(-c2ccc(C=NNc3ccc([N+](=O)[O-])cc3)o2)c1C ZINC000408913169 534250861 /nfs/dbraw/zinc/25/08/61/534250861.db2.gz SXZKIGKGAHEYOU-MTJSOVHGSA-N 0 0 379.372 4.396 40 30 GIEBRN C(=N/CCCCCC/N=C/c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2 ZINC000018118356 518376365 /nfs/dbraw/zinc/37/63/65/518376365.db2.gz ZWPDHGGXVIGYSN-RNIAWFEPSA-N 0 0 380.444 4.242 40 30 GIEBRN C/N=C1/S/C(=C/c2ccc(OCc3cccc(C)c3)c(OC)c2)C(=O)N1C ZINC000101514217 518572170 /nfs/dbraw/zinc/57/21/70/518572170.db2.gz WTYITEYMVJJKFK-DOGHIQQUSA-N 0 0 382.485 4.115 40 30 GIEBRN C=CCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224794975 518808670 /nfs/dbraw/zinc/80/86/70/518808670.db2.gz MRVHCXYNEWMXCM-UHFFFAOYSA-N 0 0 375.490 4.209 40 30 GIEBRN C=CCN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(OCC)cc1 ZINC000224607457 518812728 /nfs/dbraw/zinc/81/27/28/518812728.db2.gz KHEKYOKLOGTEKN-UHFFFAOYSA-N 0 0 375.490 4.254 40 30 GIEBRN C=CCN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224758258 518815489 /nfs/dbraw/zinc/81/54/89/518815489.db2.gz WUOIIVFFBYARRR-UHFFFAOYSA-N 0 0 387.244 4.283 40 30 GIEBRN C=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)CC)CC1 ZINC000072345178 518883140 /nfs/dbraw/zinc/88/31/40/518883140.db2.gz CAYWYEWDPMHGQV-UHFFFAOYSA-N 0 0 396.556 4.279 40 30 GIEBRN CC(=O)C1C(=O)OC(C)=C[C@@]12Nc1cc(C(C)C)cc(Br)c1O2 ZINC000100489985 519370067 /nfs/dbraw/zinc/37/00/67/519370067.db2.gz HSHOIRUJWDCQDM-KRWDZBQOSA-N 0 0 380.238 4.366 40 30 GIEBRN CC(=O)O/N=C1\c2cc(Cl)ccc2N(Cc2cc(Cl)ccc2Cl)C1=O ZINC000083434034 519754144 /nfs/dbraw/zinc/75/41/44/519754144.db2.gz OPQRFPHLZZPCCH-LTGZKZEYSA-N 0 0 397.645 4.461 40 30 in-vitro GIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)ccc1O ZINC000020027254 520495764 /nfs/dbraw/zinc/49/57/64/520495764.db2.gz ACLDAAVJGYXSLV-SFHVURJKSA-N 0 0 389.879 4.213 40 30 GIEBRN CCOc1cc(/C=N/O)cc(I)c1OCc1ccccc1 ZINC000013747743 520644009 /nfs/dbraw/zinc/64/40/09/520644009.db2.gz KWQIDTPAKFDVSB-VCHYOVAHSA-N 0 0 397.212 4.077 40 30 GIEBRN CCOc1ccc([C@H]2C3C(=O)C[C@@H](C)CC3=Nc3nc(SCC)nn32)cc1 ZINC000022608499 521268921 /nfs/dbraw/zinc/26/89/21/521268921.db2.gz IGQBDBMCSQHFRU-SGTLLEGYSA-N 0 0 384.505 4.057 40 30 GIEBRN N#CC1(c2ccc(NC(=O)CCc3nc(-c4ccc(F)cc4)no3)cc2)CC1 ZINC000225873049 534576526 /nfs/dbraw/zinc/57/65/26/534576526.db2.gz NAHJREASQUJDIH-UHFFFAOYSA-N 0 0 376.391 4.002 40 30 GIEBRN COc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)/C2=N/c1cc(OC)cc(OC)c1 ZINC000016756302 523054050 /nfs/dbraw/zinc/05/40/50/523054050.db2.gz MQGDAKAVJNLHKR-HIXSDJFHSA-N 0 0 392.455 4.375 40 30 GIEBRN COc1ccc(/C(=N\O)c2ccccc2/C(=N\O)c2ccc(OC)cc2)cc1 ZINC000017156148 523357434 /nfs/dbraw/zinc/35/74/34/523357434.db2.gz MKJDSBCMBKUHCH-MMUCEYJRSA-N 0 0 376.412 4.157 40 30 GIEBRN COc1ccc(Br)c([C@H]2C(C(C)=O)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000036611759 523487545 /nfs/dbraw/zinc/48/75/45/523487545.db2.gz CGORZITTYXOQMJ-SFHVURJKSA-N 0 0 390.277 4.015 40 30 GIEBRN CC[C@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1 ZINC000102728194 523889188 /nfs/dbraw/zinc/88/91/88/523889188.db2.gz SZWSCHASVIKEHC-XSLAGTTESA-N 0 0 394.519 4.309 40 30 GIEBRN COc1ccc(Cl)cc1C1=NOC(=O)/C1=C\c1ccc(Br)cc1 ZINC000101662356 524200163 /nfs/dbraw/zinc/20/01/63/524200163.db2.gz TYYCFCRLWMZNNO-ZSOIEALJSA-N 0 0 392.636 4.456 40 30 GIEBRN O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(F)cc1)C1c3ccccc3C2c2ccccc21 ZINC000409145383 534847870 /nfs/dbraw/zinc/84/78/70/534847870.db2.gz OFWUYPXCMCEZMY-MPSNRTQHSA-N 0 0 396.421 4.052 40 30 GIEBRN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1cccc2nsnc21 ZINC000101674745 525534375 /nfs/dbraw/zinc/53/43/75/525534375.db2.gz YGOPEYCCSJZBIF-LSHDLFTRSA-N 0 0 384.424 4.129 40 30 GIEBRN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCC(C)=O)c3C)C1=O)cn2C ZINC000028182564 525599708 /nfs/dbraw/zinc/59/97/08/525599708.db2.gz KQUYNSGFLMJELZ-NKVSQWTQSA-N 0 0 391.423 4.079 40 30 GIEBRN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000005446279 526025477 /nfs/dbraw/zinc/02/54/77/526025477.db2.gz MBCZJNFOAJRFJN-TZIWHRDSSA-N 0 0 391.467 4.061 40 30 GIEBRN O=c1[nH]c2cc(Cl)ccc2nc1C(N=Nc1ccccc1)[C@@H](O)c1ccco1 ZINC000017861932 526378799 /nfs/dbraw/zinc/37/87/99/526378799.db2.gz WILMRFYKJJAKSX-CXTZRUPXSA-N 0 0 394.818 4.132 40 30 GIEBRN O=c1[nH]c2cc(Cl)ccc2nc1C(N=Nc1ccccc1)[C@H](O)c1ccco1 ZINC000104296461 526379125 /nfs/dbraw/zinc/37/91/25/526379125.db2.gz WILMRFYKJJAKSX-WZGTUUFSSA-N 0 0 394.818 4.132 40 30 GIEBRN C=CCNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000408704323 526657024 /nfs/dbraw/zinc/65/70/24/526657024.db2.gz LXSUGLYJASMSKY-HXUWFJFHSA-N 0 0 386.904 4.030 40 30 GIEBRN C=CCNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCCCCC2)n1 ZINC000225925543 526664271 /nfs/dbraw/zinc/66/42/71/526664271.db2.gz MLZFTDINNROOQH-UHFFFAOYSA-N 0 0 383.521 4.122 40 30 GIEBRN C=CCOc1ccc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1Br ZINC000408930453 526833466 /nfs/dbraw/zinc/83/34/66/526833466.db2.gz XJBJYLUZZFCCGH-FFAYTRQJSA-N 0 0 395.322 4.326 40 30 GIEBRN C=CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1 ZINC000103718865 526893837 /nfs/dbraw/zinc/89/38/37/526893837.db2.gz MMTVTHCDUVCEAE-HNNXBMFYSA-N 0 0 384.863 4.205 40 30 GIEBRN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(O[C@@H](C)CC)c(OC)c2)C1=O ZINC000409048326 526914260 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C#CCOc1ccc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC ZINC000408763929 527092193 /nfs/dbraw/zinc/09/21/93/527092193.db2.gz GLZKBBNABGNCIA-ZHZULCJRSA-N 0 0 392.480 4.161 40 30 GIEBRN O=C1SC(=CC2=CO[C@@H]3C=CCC=C3C2=O)C(=O)N1Cc1ccc(Cl)cc1 ZINC000017081787 527102040 /nfs/dbraw/zinc/10/20/40/527102040.db2.gz KRHIIDNTJUAOIM-OBJFJUPRSA-N 0 0 399.855 4.013 40 30 GIEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])c2c[nH]c3ccccc32)cc1Br ZINC000408568106 527115673 /nfs/dbraw/zinc/11/56/73/527115673.db2.gz HRIVXQNQBLFIDC-INIZCTEOSA-N 0 0 399.244 4.351 40 30 GIEBRN C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Br)c1OCC ZINC000408842815 527228866 /nfs/dbraw/zinc/22/88/66/527228866.db2.gz BTNFHFDLDYPYOK-MJBRBLHISA-N 0 0 395.322 4.108 40 30 GIEBRN NS(=O)(=O)c1ccc(-c2ccc(/C=C\C(=O)c3cc4ccccc4o3)o2)cc1 ZINC000034982488 527306188 /nfs/dbraw/zinc/30/61/88/527306188.db2.gz KJACQGSSYBVQJD-XFFZJAGNSA-N 0 0 393.420 4.236 40 30 GIEBRN CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12 ZINC000408728409 528066494 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Cc1cc(C)c2cc(C#N)c(SCC(=O)N3CCc4ccccc4C3)nc2c1 ZINC000001354448 570959764 /nfs/dbraw/zinc/95/97/64/570959764.db2.gz QXHKBKUFZYCGSZ-UHFFFAOYSA-N 0 0 387.508 4.400 40 30 GIEBRN CCOc1ccc2nc(SCC(=O)N3CCc4ccccc43)c(C#N)cc2c1 ZINC000001354811 570960370 /nfs/dbraw/zinc/96/03/70/570960370.db2.gz JCUHEBBWPHLWHK-UHFFFAOYSA-N 0 0 389.480 4.187 40 30 GIEBRN Cc1nn(C)c(F)c1CN=Nc1nc(-c2ccc(C)cc2)cc(C(F)(F)F)n1 ZINC000252481813 570973735 /nfs/dbraw/zinc/97/37/35/570973735.db2.gz CTAADLRULHCHJB-NUGSKGIGSA-N 0 0 392.360 4.098 40 30 GIEBRN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nc[nH]n3)sc2C1 ZINC000045244763 570989407 /nfs/dbraw/zinc/98/94/07/570989407.db2.gz NXTBXUJOVLKSAQ-NSHDSACASA-N 0 0 389.550 4.010 40 30 GIEBRN N#CCc1ccccc1C[C@H]1c2ccccc2Cn2c3ccccc3c(=O)nc21 ZINC000000940857 817374381 /nfs/dbraw/zinc/37/43/81/817374381.db2.gz NOJYMMRAJLBLKO-QFIPXVFZSA-N 0 0 377.447 4.199 40 30 GIEBRN COCc1cc(C)nc(N=NCc2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1C#N ZINC000004738194 817534001 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COC(=O)c1ccccc1-n1c(C)cc(/C=N/NCc2ccccc2OC)c1C ZINC000020762522 570282593 /nfs/dbraw/zinc/28/25/93/570282593.db2.gz OTOKHRKLLCXNEJ-MFKUBSTISA-N 0 0 391.471 4.013 40 30 GIEBRN O=C(C(=NNc1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000104279762 570300644 /nfs/dbraw/zinc/30/06/44/570300644.db2.gz ZXASDXFLOBWRET-QOCHGBHMSA-N 0 0 390.355 4.202 40 30 GIEBRN Cc1cc(C)c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(C#N)cc2c1 ZINC000004849161 570319218 /nfs/dbraw/zinc/31/92/18/570319218.db2.gz SQMCKXMEISTCSP-UHFFFAOYSA-N 0 0 391.452 4.183 40 30 GIEBRN COc1ccc(C2N=NC(=S)N2N=Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000004679909 570392658 /nfs/dbraw/zinc/39/26/58/570392658.db2.gz DMTQHSLTEBUADC-OCKHKDLRSA-N 0 0 379.272 4.431 40 30 GIEBRN C=CCN(c1ccc(C(=O)NC2CCCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000224368139 570398664 /nfs/dbraw/zinc/39/86/64/570398664.db2.gz PAQBTASHZUHXFP-UHFFFAOYSA-N 0 0 398.528 4.130 40 30 GIEBRN C=CCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224703194 570428162 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Cc1cccc(NN=C2c3cc(C(F)(F)F)ccc3N(C3CSC3)C2=O)c1 ZINC000223744098 570482652 /nfs/dbraw/zinc/48/26/52/570482652.db2.gz LURTXQRTDOVCJJ-ULJHMMPZSA-N 0 0 391.418 4.292 40 30 GIEBRN CC(=O)O[C@H]1CC[C@@H]2[C@H]3[C@@H](CC[C@]21C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@]12O[C@]32C ZINC000006614735 570484763 /nfs/dbraw/zinc/48/47/63/570484763.db2.gz WWRTWBNTOJMLIU-BBXIDSFQSA-N 0 0 390.520 4.024 40 30 GIEBRN CCN(CC)c1ccc(/C=N\NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000035073865 570549105 /nfs/dbraw/zinc/54/91/05/570549105.db2.gz KIZYRUXMNPOISF-HAHDFKILSA-N 0 0 384.593 4.300 40 30 GIEBRN CCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1C(C)C ZINC000001364246 570578164 /nfs/dbraw/zinc/57/81/64/570578164.db2.gz AXYXIZUUXIVTKN-UHFFFAOYSA-N 0 0 377.539 4.092 40 30 GIEBRN COc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc(CC#N)cc1)CC(C)(C)O2 ZINC000225682109 570602902 /nfs/dbraw/zinc/60/29/02/570602902.db2.gz KNDFHPUGUCTKRH-SFHVURJKSA-N 0 0 381.501 4.350 40 30 GIEBRN Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nc2c1 ZINC000004125033 570615789 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CCOC(=O)C(C)=NNc1ccc([C@@](C#N)(C(=O)C(C)C)c2ccccc2)cc1 ZINC000011692133 570797039 /nfs/dbraw/zinc/79/70/39/570797039.db2.gz SWXWVEIYKMQZOL-VAHWYXDJSA-N 0 0 391.471 4.072 40 30 GIEBRN CCCOc1ccc([C@@H]2C3C(=O)C[C@H](C)CC3=Nc3nc(SC)nn32)cc1 ZINC000014165083 570879333 /nfs/dbraw/zinc/87/93/33/570879333.db2.gz COPQTCIDZQGUNT-KZULUSFZSA-N 0 0 384.505 4.057 40 30 GIEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc(C(C)(C)C)cc1 ZINC000014398922 570883974 /nfs/dbraw/zinc/88/39/74/570883974.db2.gz FWEUAMMFTUWNRL-INIZCTEOSA-N 0 0 380.488 4.306 40 30 GIEBRN C=CCSc1nnc(NC(=O)CCc2ccc(OCC)c(OCC)c2)s1 ZINC000222819889 570946096 /nfs/dbraw/zinc/94/60/96/570946096.db2.gz IFCCFUCIBXLTCR-UHFFFAOYSA-N 0 0 393.534 4.185 40 30 GIEBRN C#C[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@]21C ZINC000004014903 570965543 /nfs/dbraw/zinc/96/55/43/570965543.db2.gz UQWZWQYTKPEDAK-HUUMMWPTSA-N 0 0 380.484 4.403 40 30 GIEBRN Cc1cc(/C=N/N2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000006368490 817684202 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N#Cc1cccc(Oc2ccc(C(=O)OCC(=O)c3cccs3)cc2)c1C#N ZINC000035140519 821064445 /nfs/dbraw/zinc/06/44/45/821064445.db2.gz IAHOXYZCQRGVSD-UHFFFAOYSA-N 0 0 388.404 4.323 40 30 GIEBRN O=C(Cn1cc(/C=N/c2cccc3ccccc32)c2ccccc21)N1CCOCC1 ZINC000408961013 231135914 /nfs/dbraw/zinc/13/59/14/231135914.db2.gz KYTKKCXHBKIRPP-WGOQTCKBSA-N 0 0 397.478 4.404 40 30 GIEBRN Cc1cc(/C=N\c2ccc(Cl)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408967533 231138115 /nfs/dbraw/zinc/13/81/15/231138115.db2.gz TXCMRLCMTNYZLZ-UUYOSTAYSA-N 0 0 387.892 4.146 40 30 GIEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(Sc2ccc(Cl)cc2)o1 ZINC000409341703 231192401 /nfs/dbraw/zinc/19/24/01/231192401.db2.gz GFZFLBYSNFHLDZ-UHFFFAOYSA-N 0 0 397.843 4.382 40 30 GIEBRN O=C1C(Cl)=C(OCc2ccccc2)C(=O)C(Cl)=C1OCc1ccccc1 ZINC000001710606 212253846 /nfs/dbraw/zinc/25/38/46/212253846.db2.gz BUSSAHQVVPUFRD-UHFFFAOYSA-N 0 0 389.234 4.473 40 30 GIEBRN Cc1ccc(S(=O)(=O)Oc2ccccc2C(=O)[C@H]2O[C@H]2c2ccccc2)cc1 ZINC000001718919 212253580 /nfs/dbraw/zinc/25/35/80/212253580.db2.gz PSLFAUHUATXKOR-FCHUYYIVSA-N 0 0 394.448 4.086 40 30 GIEBRN O=C(c1ccccc1)c1cn(/N=C\c2ccccc2)c(=O)nc1-c1ccccc1 ZINC000001626145 212251845 /nfs/dbraw/zinc/25/18/45/212251845.db2.gz OURIQXLTVSJUJT-XYGWBWBKSA-N 0 0 379.419 4.024 40 30 GIEBRN COc1ccc(-c2cc(-c3ccc(OC)cc3OC)nc(OC)c2C#N)cc1 ZINC000001103457 212216620 /nfs/dbraw/zinc/21/66/20/212216620.db2.gz BBTMAKCGRQAERS-UHFFFAOYSA-N 0 0 376.412 4.322 40 30 GIEBRN O=C1CCCC2=C1C(c1c[nH]nc1-c1ccc(F)cc1)C1=C(CCCC1=O)O2 ZINC000001087937 212216066 /nfs/dbraw/zinc/21/60/66/212216066.db2.gz OWVUVYIEVYTHKG-UHFFFAOYSA-N 0 0 378.403 4.344 40 30 GIEBRN C=CCOc1ccc(C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1 ZINC000219644488 212115345 /nfs/dbraw/zinc/11/53/45/212115345.db2.gz UWNHEJSDQFJCGT-UHFFFAOYSA-N 0 0 383.835 4.227 40 30 GIEBRN Cc1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1 ZINC000003107002 220604705 /nfs/dbraw/zinc/60/47/05/220604705.db2.gz VRCFTTWGOHSBRP-LBPRGKRZSA-N 0 0 381.194 4.128 40 30 GIEBRN CN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000004996594 220807935 /nfs/dbraw/zinc/80/79/35/220807935.db2.gz FULNHLGSXPDGAA-VGLIXDPASA-N 0 0 391.855 4.069 40 30 GIEBRN CC/N=c1\scc(-c2cccc(Br)c2)n1/N=C/c1ccccn1 ZINC000016035760 221355922 /nfs/dbraw/zinc/35/59/22/221355922.db2.gz UAGHTCYHFPYDTQ-KVPOIBJCSA-N 0 0 387.306 4.177 40 30 GIEBRN COCCCN1C(=O)/C(=C/c2cc(C)n(C)c2C)S/C1=N\c1ccccc1 ZINC000408939654 533285634 /nfs/dbraw/zinc/28/56/34/533285634.db2.gz TVRPEKTYUZQZRU-IECUCWQJSA-N 0 0 383.517 4.282 40 30 GIEBRN COc1cccc([C@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CCC3)c1OC ZINC000004944879 136194215 /nfs/dbraw/zinc/19/42/15/136194215.db2.gz INPFAZYWPRGYTP-QGZVFWFLSA-N 0 0 377.440 4.231 40 30 GIEBRN Cc1cccc(C)c1NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3 ZINC000035288680 221815242 /nfs/dbraw/zinc/81/52/42/221815242.db2.gz NUYSELZGFDGGEM-UHFFFAOYSA-N 0 0 391.452 4.183 40 30 GIEBRN CCc1ccc2nc(NCCCNC(=O)c3c(F)cccc3F)c(C#N)cc2c1 ZINC000035311722 221815909 /nfs/dbraw/zinc/81/59/09/221815909.db2.gz BMRJUGGHQWOYJV-UHFFFAOYSA-N 0 0 394.425 4.179 40 30 GIEBRN N#Cc1cccc(CN2CCOC[C@H]2c2nc(-c3cccc(Cl)c3)c[nH]2)c1 ZINC000096296211 222410223 /nfs/dbraw/zinc/41/02/23/222410223.db2.gz PLOJNSYZHYAVNV-FQEVSTJZSA-N 0 0 378.863 4.175 40 30 biogenic,in-vitro GIEBRN CC(=O)OC/C=C1/CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C ZINC000118917845 222522709 /nfs/dbraw/zinc/52/27/09/222522709.db2.gz NLUGGDMYWGAERB-SGBQZVHISA-N 0 0 386.532 4.225 40 30 GIEBRN COc1ccc(N=C2NC(=O)/C(=C\c3cn(CC#N)c4ccccc34)S2)cc1 ZINC000408965240 534025868 /nfs/dbraw/zinc/02/58/68/534025868.db2.gz JMVPVALWFQXZLM-XDHOZWIPSA-N 0 0 388.452 4.065 40 30 GIEBRN COC(=O)c1ccccc1/N=C\c1cc(Br)c(N2CCCC2)o1 ZINC000408817881 534287014 /nfs/dbraw/zinc/28/70/14/534287014.db2.gz YORGLSXVVPTHNF-ODLFYWEKSA-N 0 0 377.238 4.180 40 30 GIEBRN C#CCOc1ccc(CN(Cc2cccnc2)Cc2ccccc2F)cc1OC ZINC000013569002 518323797 /nfs/dbraw/zinc/32/37/97/518323797.db2.gz JJSCHTAFQOOMAY-UHFFFAOYSA-N 0 0 390.458 4.444 40 30 GIEBRN C/C(=N\OC(=O)c1nn(C)cc1Br)c1ccc(Cl)cc1Cl ZINC000013389618 518469888 /nfs/dbraw/zinc/46/98/88/518469888.db2.gz PZAVGVWRFNSIBE-CNHKJKLMSA-N 0 0 391.052 4.070 40 30 GIEBRN C=CCN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc2ccccc2c1 ZINC000225049325 518814345 /nfs/dbraw/zinc/81/43/45/518814345.db2.gz PDAWIZRBZJZQLI-UHFFFAOYSA-N 0 0 383.469 4.238 40 30 GIEBRN C=CCN1C(=O)[C@H](CC(=O)c2ccc(F)cc2)S/C1=N\c1ccc(F)cc1 ZINC000101025074 518847753 /nfs/dbraw/zinc/84/77/53/518847753.db2.gz JLESWLOOTYWNIB-FGLUDEAJSA-N 0 0 386.423 4.355 40 30 GIEBRN C=CCN1CCN(C(=O)CCC)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O ZINC000019501442 518862212 /nfs/dbraw/zinc/86/22/12/518862212.db2.gz LMXBZDUTIZFICF-JOCHJYFZSA-N 0 0 390.527 4.169 40 30 GIEBRN FC(F)(F)COc1ccccc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F ZINC000409034326 534392323 /nfs/dbraw/zinc/39/23/23/534392323.db2.gz NGXJXSOPLHPNBP-MUDSWDHVSA-N 0 0 386.189 4.342 40 30 GIEBRN CC/N=c1/scc(-c2ccc(Br)s2)n1/N=C/c1ccccn1 ZINC000102960722 520209744 /nfs/dbraw/zinc/20/97/44/520209744.db2.gz BWNKNBFWHGMRNS-RMIDURQFSA-N 0 0 393.335 4.238 40 30 GIEBRN O=C(CO/N=C\c1ccc(OCc2ccc(F)cc2)cc1)Nc1ccccc1 ZINC000409370346 534603520 /nfs/dbraw/zinc/60/35/20/534603520.db2.gz PGIHYMGMXUUWKI-OYKKKHCWSA-N 0 0 378.403 4.394 40 30 GIEBRN COc1cc(CN=Nc2nc(-c3ccc(C)cc3)cs2)cc(OC)c1OC ZINC000033428826 522003582 /nfs/dbraw/zinc/00/35/82/522003582.db2.gz ZNPPZJDWWVMMTF-NHDPSOOVSA-N 0 0 383.473 4.012 40 30 GIEBRN COC(=O)/C(C#N)=N/C(=C\C=C1/N(C)c2ccccc2C1(C)C)c1ccccc1 ZINC000017108592 522740096 /nfs/dbraw/zinc/74/00/96/522740096.db2.gz AWLYLESJISVDAJ-XYELLLSYSA-N 0 0 385.467 4.477 40 30 GIEBRN CC[C@H]1/C(=N\O)C[C@@H](c2ccc([N+](=O)[O-])cc2)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000100567781 522982608 /nfs/dbraw/zinc/98/26/08/522982608.db2.gz XHWQPGMAHKBRBX-XMSRZWOKSA-N 0 0 384.392 4.135 40 30 GIEBRN N#CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1 ZINC000409299446 534690647 /nfs/dbraw/zinc/69/06/47/534690647.db2.gz QIEVIHHSIMZEGB-UHFFFAOYSA-N 0 0 386.455 4.229 40 30 GIEBRN N#CCOc1ccc2ccccc2c1/C=N/NC(F)(F)C(F)(F)C(F)(F)F ZINC000409041520 534697180 /nfs/dbraw/zinc/69/71/80/534697180.db2.gz WASNEQPTHDBYBO-YCPBAFNGSA-N 0 0 393.262 4.456 40 30 GIEBRN COc1ccc(/C=N/N2C(=O)CS/C2=N\c2ccc(C(C)C)cc2)cc1O ZINC000101646790 523438733 /nfs/dbraw/zinc/43/87/33/523438733.db2.gz JWJVRHJDKQMFLP-GRWXYWTESA-N 0 0 383.473 4.121 40 30 GIEBRN COCCN1C(=O)C(=O)C(=C(C)Nc2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102776306 523791503 /nfs/dbraw/zinc/79/15/03/523791503.db2.gz BZLOAKQOXAAWJG-ZAQQZEBGSA-N 0 0 398.890 4.133 40 30 GIEBRN Cc1c(C=N[N-]c2cc(N(C)C)nc(C(C)C)[nH+]2)c(Cl)nn1-c1ccccc1 ZINC000005881575 525519772 /nfs/dbraw/zinc/51/97/72/525519772.db2.gz SLSCIOJXFMRGCJ-WSDLNYQXSA-N 0 0 397.914 4.260 40 30 GIEBRN C[C@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@H]2c2ccccc2Cl)C1 ZINC000019959834 526209819 /nfs/dbraw/zinc/20/98/19/526209819.db2.gz RRGYKHWKFHQLMH-CLAHSXSESA-N 0 0 382.773 4.218 40 30 GIEBRN C=CCN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)OC)ccc3C)o2)C1=O ZINC000409088918 526406908 /nfs/dbraw/zinc/40/69/08/526406908.db2.gz MIBBBBSGNAKTOU-GZTJUZNOSA-N 0 0 383.425 4.264 40 30 GIEBRN Brc1cc(C=NNc2ccccc2)oc1I ZINC000408952176 526635078 /nfs/dbraw/zinc/63/50/78/526635078.db2.gz KWPBVTQFXIROAC-VGOFMYFVSA-N 0 0 391.006 4.093 40 30 GIEBRN C=CCOc1ccc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1 ZINC000408858318 526834007 /nfs/dbraw/zinc/83/40/07/526834007.db2.gz OFMAZQXSJWHEAA-UYRXBGFRSA-N 0 0 380.469 4.460 40 30 GIEBRN C=CCOc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC ZINC000409031608 526835479 /nfs/dbraw/zinc/83/54/79/526835479.db2.gz HQQYRRJONCLVCI-AQHIEDMUSA-N 0 0 388.283 4.364 40 30 GIEBRN C=CCOc1cccc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)c1 ZINC000409338578 526896704 /nfs/dbraw/zinc/89/67/04/526896704.db2.gz MLHILOBASYUAMU-VCHYOVAHSA-N 0 0 397.477 4.386 40 30 GIEBRN C=CCOc1cccc(/C=C2\C(=O)N(c3ccccc3F)C(C)=C2C(=O)OC)c1 ZINC000408798291 526896950 /nfs/dbraw/zinc/89/69/50/526896950.db2.gz VQPIJFFAJQXSJJ-JXAWBTAJSA-N 0 0 393.414 4.268 40 30 GIEBRN C#CCOc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])c1c[nH]c2ccccc21 ZINC000169586225 527094010 /nfs/dbraw/zinc/09/40/10/527094010.db2.gz QMZQZNSKMGNABA-QGZVFWFLSA-N 0 0 399.244 4.351 40 30 GIEBRN C#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(Cc2cccc(C)c2)C1=O ZINC000409243858 527116091 /nfs/dbraw/zinc/11/60/91/527116091.db2.gz VJAVMQYTAXFDIT-PXLXIMEGSA-N 0 0 396.446 4.253 40 30 GIEBRN C#CCOc1cccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1 ZINC000409299292 527117330 /nfs/dbraw/zinc/11/73/30/527117330.db2.gz ZGDXHMBHKQWOCD-UHFFFAOYSA-N 0 0 385.467 4.338 40 30 GIEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cccc3ccccc23)S1 ZINC000409087111 527920502 /nfs/dbraw/zinc/92/05/02/527920502.db2.gz GILFUCPNPLYCIT-LGMDPLHJSA-N 0 0 395.480 4.188 40 30 GIEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(C(C)C)cc2)S1 ZINC000409079353 527920555 /nfs/dbraw/zinc/92/05/55/527920555.db2.gz FNBFXKHWVSPXSA-VBKFSLOCSA-N 0 0 387.501 4.158 40 30 GIEBRN CCCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NC(C)C ZINC000408707754 528126962 /nfs/dbraw/zinc/12/69/62/528126962.db2.gz DOURFCGKGMEMFZ-UHFFFAOYSA-N 0 0 389.540 4.020 40 30 GIEBRN CCOC(=O)c1cccc(/N=C\c2ccccc2I)c1 ZINC000408553561 528246595 /nfs/dbraw/zinc/24/65/95/528246595.db2.gz ZYFKMLWHNTZCHA-WQRHYEAKSA-N 0 0 379.197 4.219 40 30 GIEBRN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)ccc1O ZINC000409288473 528255998 /nfs/dbraw/zinc/25/59/98/528255998.db2.gz AHHRLZBURXLYFL-UHFFFAOYSA-N 0 0 391.471 4.431 40 30 GIEBRN CCOc1cc2c(cc1/C=C1/SC(=Nc3cc(C)cc(C)c3)NC1=O)OCO2 ZINC000409108042 528338412 /nfs/dbraw/zinc/33/84/12/528338412.db2.gz VGDVOXOMPOTZEE-DJKKODMXSA-N 0 0 396.468 4.322 40 30 GIEBRN CCCOc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCC ZINC000408938262 528644338 /nfs/dbraw/zinc/64/43/38/528644338.db2.gz PRNJZZHPDVQBKZ-UNOMPAQXSA-N 0 0 388.380 4.137 40 30 GIEBRN CC/N=C1/S/C(=C/c2ccccc2OCc2ccccc2C#N)C(=O)N1CC ZINC000408931770 528830157 /nfs/dbraw/zinc/83/01/57/528830157.db2.gz QCASUODIBRURIZ-ATAQLJSPSA-N 0 0 391.496 4.449 40 30 GIEBRN BrC(/C=N/N1CCN(Cc2ccccc2)CC1)=C\c1ccccc1 ZINC000019771392 570218242 /nfs/dbraw/zinc/21/82/42/570218242.db2.gz DYNORDCFBLDDQF-IJDGKNKPSA-N 0 0 384.321 4.226 40 30 GIEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1OCc1ccccc1 ZINC000013684724 570242394 /nfs/dbraw/zinc/24/23/94/570242394.db2.gz AKWUENBXKQGEFP-UHFFFAOYSA-N 0 0 386.451 4.434 40 30 GIEBRN COc1ccc(CN/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)cc1OC ZINC000020196187 570246993 /nfs/dbraw/zinc/24/69/93/570246993.db2.gz ZKKGHEJYJYODAM-AFUMVMLFSA-N 0 0 381.451 4.374 40 30 GIEBRN C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 ZINC000223351211 570247007 /nfs/dbraw/zinc/24/70/07/570247007.db2.gz JDBPWCPMDGNPJM-RUZDIDTESA-N 0 0 398.506 4.301 40 30 GIEBRN C=C(C)[C@]1(c2c(C)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000016607784 570249803 /nfs/dbraw/zinc/24/98/03/570249803.db2.gz MPHZLOIHMMVPQQ-NZQKXSOJSA-N 0 0 386.455 4.011 40 30 GIEBRN CC(N=Nc1ccccn1)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1 ZINC000005494724 570259254 /nfs/dbraw/zinc/25/92/54/570259254.db2.gz RXANKLKQLZHCQK-XQNSMLJCSA-N 0 0 392.415 4.284 40 30 GIEBRN C=CCN1CCc2cc(-c3cncn3[C@H](C)Cc3c(C)nn(C)c3C)ccc21 ZINC000019719372 570282923 /nfs/dbraw/zinc/28/29/23/570282923.db2.gz IEKQKBKOESHVHD-MRXNPFEDSA-N 0 0 375.520 4.253 40 30 GIEBRN C/C(=N/CCCCCC/N=C(/C)c1cc(O)ccc1O)c1cc(O)ccc1O ZINC000104229034 570299771 /nfs/dbraw/zinc/29/97/71/570299771.db2.gz AXRDETRSRUTCQN-MPKYGIEOSA-N 0 0 384.476 4.388 40 30 GIEBRN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cccc(C)c1 ZINC000021961272 570319414 /nfs/dbraw/zinc/31/94/14/570319414.db2.gz PUTNKKXVJYIFEG-UHFFFAOYSA-N 0 0 390.512 4.121 40 30 GIEBRN Cc1cccc(OCc2nc(SCc3ccc(F)cc3)nc(N)c2C#N)c1 ZINC000223685381 570324190 /nfs/dbraw/zinc/32/41/90/570324190.db2.gz RLJIEJFXOSJRHB-UHFFFAOYSA-N 0 0 380.448 4.249 40 30 GIEBRN Cc1ccc(CSc2nc(N)c(C#N)c(COc3cccc(C)c3)n2)cc1 ZINC000223685626 570324199 /nfs/dbraw/zinc/32/41/99/570324199.db2.gz TYZQKVGGKVVINX-UHFFFAOYSA-N 0 0 376.485 4.419 40 30 GIEBRN 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COc1cc(N2CCCCC2)c(OC)cc1/C=N/OCc1ccccc1C#N ZINC000408596270 532954496 /nfs/dbraw/zinc/95/44/96/532954496.db2.gz QUAHWYUHLIENEF-BUVRLJJBSA-N 0 0 379.460 4.116 40 30 GIEBRN COc1ccc2nc(SCC(=O)Nc3ccc(Cl)cc3)c(C#N)cc2c1 ZINC000000917547 220465885 /nfs/dbraw/zinc/46/58/85/220465885.db2.gz XUIKEFZWDUUDIJ-UHFFFAOYSA-N 0 0 383.860 4.499 40 30 GIEBRN CCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(OC)c2)C2=C1CCCC2=O ZINC000000916029 220467385 /nfs/dbraw/zinc/46/73/85/220467385.db2.gz KQENFSNYGAATBS-UHFFFAOYSA-N 0 0 381.472 4.224 40 30 GIEBRN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)o1 ZINC000408590154 533134551 /nfs/dbraw/zinc/13/45/51/533134551.db2.gz GIQPTMJDKBYQGI-RGVLZGJSSA-N 0 0 397.343 4.322 40 30 GIEBRN O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C\c1ccc(O)c(O)c1 ZINC000005376384 220862746 /nfs/dbraw/zinc/86/27/46/220862746.db2.gz LDEUWVASNCUVMB-AUWJEWJLSA-N 0 0 380.347 4.008 40 30 GIEBRN Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)C(=O)NC3=O ZINC000014944028 221318933 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GIEBRN C[C@@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@H]2c2ccccc2Cl)C1 ZINC000019959829 526210236 /nfs/dbraw/zinc/21/02/36/526210236.db2.gz RRGYKHWKFHQLMH-RTHLEPHNSA-N 0 0 382.773 4.218 40 30 GIEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C1=O ZINC000409143104 526405555 /nfs/dbraw/zinc/40/55/55/526405555.db2.gz ZASIVBFXVAGPOL-GZTJUZNOSA-N 0 0 398.846 4.006 40 30 GIEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc(C)c3)c(OCC)c2)C1=O ZINC000409148904 526405847 /nfs/dbraw/zinc/40/58/47/526405847.db2.gz UGOKKMWOWKIDOH-CPNJWEJPSA-N 0 0 392.455 4.051 40 30 GIEBRN C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)C1=O ZINC000409133032 526405857 /nfs/dbraw/zinc/40/58/57/526405857.db2.gz QFVJFCMYBGPIKO-XNTDXEJSSA-N 0 0 390.270 4.480 40 30 GIEBRN C=CCNC(=O)Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1 ZINC000408977714 526619467 /nfs/dbraw/zinc/61/94/67/526619467.db2.gz XFFGWLCCJYJKMG-UHFFFAOYSA-N 0 0 380.411 4.187 40 30 GIEBRN C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=C3SC=CN32)cc1OC ZINC000409378127 526894993 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Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000409065751 231153843 /nfs/dbraw/zinc/15/38/43/231153843.db2.gz MXSDRIUJFFJNFG-KGENOOAVSA-N 0 0 396.424 4.422 40 30 GIEBRN COCc1cc(C)nc(SCC(=O)Nc2ccc(C)c(Cl)c2)c1C#N ZINC000409177797 231175286 /nfs/dbraw/zinc/17/52/86/231175286.db2.gz HLLGFMMIDJAOEA-UHFFFAOYSA-N 0 0 375.881 4.101 40 30 GIEBRN Cc1cccc(CN2C(=O)N/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C2=O)c1 ZINC000409246422 231187623 /nfs/dbraw/zinc/18/76/23/231187623.db2.gz IEPXKLUYWPHSDR-UDWIEESQSA-N 0 0 383.407 4.220 40 30 GIEBRN Cn1cccc1C=Nn1c(=O)c2ccccc2nc1-c1cccc(C(F)(F)F)c1 ZINC000409277458 231188504 /nfs/dbraw/zinc/18/85/04/231188504.db2.gz AZGKHQHTKFZICQ-UHFFFAOYSA-N 0 0 396.372 4.303 40 30 GIEBRN O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccccc1[N+](=O)[O-] ZINC000409300557 231189344 /nfs/dbraw/zinc/18/93/44/231189344.db2.gz ZTDZUVGBLXHYJR-UHFFFAOYSA-N 0 0 376.416 4.235 40 30 GIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c[nH]c2ccccc12 ZINC000409308091 529748489 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C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@]1(C)CC[C@@H](C(C)(C)O)O[C@@H]1C3 ZINC000005663198 212081576 /nfs/dbraw/zinc/08/15/76/212081576.db2.gz KQYZOQQWBTXSDF-ROKPMTFOSA-N 0 0 398.499 4.269 40 30 GIEBRN COc1cc(N2CCCCC2)c(OC)cc1/C=N/OCc1cccc([N+](=O)[O-])c1 ZINC000408592158 532953804 /nfs/dbraw/zinc/95/38/04/532953804.db2.gz LFYFLCMKDNOIPG-HYARGMPZSA-N 0 0 399.447 4.153 40 30 GIEBRN Fc1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccccc1 ZINC000004754970 220761300 /nfs/dbraw/zinc/76/13/00/220761300.db2.gz MYAORLQUVBZXFA-NVMNQCDNSA-N 0 0 377.242 4.018 40 30 GIEBRN O=C1N/C(=N/c2ccccc2F)S/C1=C\c1cccc(Br)c1 ZINC000005551147 220881908 /nfs/dbraw/zinc/88/19/08/220881908.db2.gz SNFHRNXFVZYPJG-ZROIWOOFSA-N 0 0 377.238 4.480 40 30 GIEBRN CCC1N=NC(=S)N1N=Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000008183014 221031022 /nfs/dbraw/zinc/03/10/22/221031022.db2.gz VKTLOHKTJIJLOB-RQZCQDPDSA-N 0 0 377.267 4.034 40 30 GIEBRN CN(C)c1ccc(/C=C/C=N/NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000008627734 221047217 /nfs/dbraw/zinc/04/72/17/221047217.db2.gz TXOBEVDYMLFYEO-SHVGQUPYSA-N 0 0 382.577 4.185 40 30 GIEBRN COc1cccc(NC(=S)[C@@H](C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000008642154 221048562 /nfs/dbraw/zinc/04/85/62/221048562.db2.gz NJNGZTHIUKXWTB-HNNXBMFYSA-N 0 0 393.390 4.232 40 30 GIEBRN Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000013841715 221291761 /nfs/dbraw/zinc/29/17/61/221291761.db2.gz UIPOXROFMWJQRO-FYJGNVAPSA-N 0 0 382.423 4.063 40 30 GIEBRN COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc1[N+](=O)[O-] ZINC000408910705 533240323 /nfs/dbraw/zinc/24/03/23/533240323.db2.gz XSLCAZKATRWWSS-KRICTJEJSA-N 0 0 383.429 4.146 40 30 GIEBRN Cc1ccc2cc(C#N)c(NCCCNC(=O)Nc3ccccc3F)nc2c1 ZINC000035312816 221817141 /nfs/dbraw/zinc/81/71/41/221817141.db2.gz RRCZXBLGJCJMHH-UHFFFAOYSA-N 0 0 377.423 4.178 40 30 GIEBRN COc1cc(Cl)c(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc1OC ZINC000408968019 533924937 /nfs/dbraw/zinc/92/49/37/533924937.db2.gz YPOJRMJVRZIJMM-LZYBPNLTSA-N 0 0 392.839 4.388 40 30 GIEBRN COc1ccc(NC(=O)COc2ccc(/C=N\c3cccc(OC)c3)cc2)cc1 ZINC000408802390 534083542 /nfs/dbraw/zinc/08/35/42/534083542.db2.gz DSKLKSCJCUUQLS-IWIPYMOSSA-N 0 0 390.439 4.472 40 30 GIEBRN COC(=O)c1ccc(Cn2cc(/C=N\c3ccc(OC)nc3)c3ccccc32)o1 ZINC000409394292 534164655 /nfs/dbraw/zinc/16/46/55/534164655.db2.gz YDLPDNPWBBDRCS-KSEXSDGBSA-N 0 0 389.411 4.223 40 30 GIEBRN COC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccc4c(c3)OCO4)c2C)c1 ZINC000408911739 534253185 /nfs/dbraw/zinc/25/31/85/534253185.db2.gz CYCDMCFFTHLOLN-FSJBWODESA-N 0 0 376.412 4.360 40 30 GIEBRN C#CCOc1c(Cl)cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc1OCC ZINC000005016780 518314776 /nfs/dbraw/zinc/31/47/76/518314776.db2.gz DAWVKNJVPPWRNE-GZTJUZNOSA-N 0 0 399.805 4.234 40 30 GIEBRN C=CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)CC)C1 ZINC000019498596 518921371 /nfs/dbraw/zinc/92/13/71/518921371.db2.gz ZBGPNTPEXFKJBQ-RUZDIDTESA-N 0 0 390.527 4.217 40 30 GIEBRN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)Oc1ccccc1 ZINC000013850474 519224482 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