smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cnc([C@H](C)[N-]S(=O)(=O)c2cc(Br)sc2C)o1 ZINC000226555525 713572761 /nfs/dbraw/zinc/57/27/61/713572761.db2.gz OGELTRDDECZZSC-ZETCQYMHSA-N -1 3 365.274 3.155 10 0 FGAEHM Cc1cc2nc(SCC(=O)Nc3c(C)cc(C)cc3C)[n-]c(=O)c2[nH]1 ZINC000057520927 205242073 /nfs/dbraw/zinc/24/20/73/205242073.db2.gz CDYRQYCGXMMZDJ-UHFFFAOYSA-N -1 3 356.451 3.216 10 0 FGAEHM C[C@@H](Cn1cc(Br)cn1)C(=O)Nc1cc(Cl)ccc1[O-] ZINC000028235844 493780701 /nfs/dbraw/zinc/78/07/01/493780701.db2.gz XLTKQPKQIWWZSF-QMMMGPOBSA-N -1 3 358.623 3.279 10 0 FGAEHM C[C@H](NC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O)c1ccc(F)c(Cl)c1 ZINC000068649792 493849963 /nfs/dbraw/zinc/84/99/63/493849963.db2.gz RKJUUVCJJTXEPP-QMMMGPOBSA-N -1 3 361.760 3.245 10 0 FGAEHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N[C@H]3C[C@H]3C)c2)cc1 ZINC000075528825 494784657 /nfs/dbraw/zinc/78/46/57/494784657.db2.gz RLEWNVDRBXIMAU-KDOFPFPSSA-N -1 3 358.463 3.242 10 0 FGAEHM CN(C)C[C@H](NC(=O)c1ccc(Br)c([O-])c1)c1ccccc1 ZINC000132897982 494939762 /nfs/dbraw/zinc/93/97/62/494939762.db2.gz ZHXAUWLMTXOEBH-HNNXBMFYSA-N -1 3 363.255 3.187 10 0 FGAEHM COC(=O)c1sc2[n-]c(CN[C@@H](C)c3ccccc3C)nc(=O)c2c1C ZINC000120944043 495490248 /nfs/dbraw/zinc/49/02/48/495490248.db2.gz RWEFELZALQRRON-LBPRGKRZSA-N -1 3 371.462 3.239 10 0 FGAEHM CC(C)c1nc([C@@H]2CCCN2C(=O)c2c[n-]c3ccccc3c2=O)no1 ZINC000173753968 495678719 /nfs/dbraw/zinc/67/87/19/495678719.db2.gz NRCOZIUQVWVBCA-HNNXBMFYSA-N -1 3 352.394 3.012 10 0 FGAEHM COc1nnc(NC(=O)[C@H]2CCCO[C@@H]2c2ccc(Cl)cc2Cl)[n-]1 ZINC000183688160 496080428 /nfs/dbraw/zinc/08/04/28/496080428.db2.gz GVCHPRDOPLGXMR-CMPLNLGQSA-N -1 3 371.224 3.227 10 0 FGAEHM COc1nc(NC(=O)[C@H]2CCCO[C@@H]2c2ccc(Cl)cc2Cl)n[n-]1 ZINC000183688160 496080434 /nfs/dbraw/zinc/08/04/34/496080434.db2.gz GVCHPRDOPLGXMR-CMPLNLGQSA-N -1 3 371.224 3.227 10 0 FGAEHM COc1n[n-]c(NC(=O)[C@H]2CCCO[C@@H]2c2ccc(Cl)cc2Cl)n1 ZINC000183688160 496080439 /nfs/dbraw/zinc/08/04/39/496080439.db2.gz GVCHPRDOPLGXMR-CMPLNLGQSA-N -1 3 371.224 3.227 10 0 FGAEHM O=C(c1ccc2c(c1[O-])CCCC2)N1C[C@@H](c2ccsc2)[C@H](CO)C1 ZINC000187551045 496486000 /nfs/dbraw/zinc/48/60/00/496486000.db2.gz YBQNDKLQTWANPM-YJBOKZPZSA-N -1 3 357.475 3.181 10 0 FGAEHM Cc1ncc(S(=O)(=O)[N-][C@@H](C)c2cccc(Br)c2)s1 ZINC000226417717 497082965 /nfs/dbraw/zinc/08/29/65/497082965.db2.gz BAQYLRDDLAQWBW-QMMMGPOBSA-N -1 3 361.286 3.254 10 0 FGAEHM O=C(c1cc([O-])ccc1C(F)(F)F)N1CCO[C@H](c2nccs2)C1 ZINC000193216521 497326024 /nfs/dbraw/zinc/32/60/24/497326024.db2.gz FSRCKJNEQAAIQB-LBPRGKRZSA-N -1 3 358.341 3.081 10 0 FGAEHM Cc1oncc1C(=O)Nc1ccc([O-])c(C(=O)N[C@H](C)c2cccs2)c1 ZINC000193457367 497384210 /nfs/dbraw/zinc/38/42/10/497384210.db2.gz UJOHBEHXYFREQV-SNVBAGLBSA-N -1 3 371.418 3.493 10 0 FGAEHM O=S(=O)(/C=C/c1ccccc1)[N-]c1cnc(-c2cccc(O)c2)nc1 ZINC000078490005 700280594 /nfs/dbraw/zinc/28/05/94/700280594.db2.gz GQZPTXZIYURAAH-MDZDMXLPSA-N -1 3 353.403 3.262 10 0 FGAEHM Cn1cc([C@@H]2CCN(Cn3c(CCC4CCCC4)n[n-]c3=S)C2)cn1 ZINC000116259413 700592335 /nfs/dbraw/zinc/59/23/35/700592335.db2.gz RGCRSZCBZJSWCF-OAHLLOKOSA-N -1 3 360.531 3.244 10 0 FGAEHM O=S(=O)(/C=C/c1ccccc1)NCc1ccc([O-])c(Br)c1 ZINC000127277447 700759513 /nfs/dbraw/zinc/75/95/13/700759513.db2.gz ITMBXJAHBJFBPV-CMDGGOBGSA-N -1 3 368.252 3.245 10 0 FGAEHM CC(C)(C)OC(=O)[C@@H]([N-]S(=O)(=O)CCCCCl)c1ccccc1 ZINC000154763029 705048163 /nfs/dbraw/zinc/04/81/63/705048163.db2.gz WDXXGNUJYNCEJQ-AWEZNQCLSA-N -1 3 361.891 3.008 10 0 FGAEHM O=C(c1cc(-c2ccc([O-])cc2F)nc2ccccc21)N1CCC[C@@H]1CO ZINC000000594111 493765659 /nfs/dbraw/zinc/76/56/59/493765659.db2.gz JKBZEFCIKDFVDA-CYBMUJFWSA-N -1 3 366.392 3.343 10 0 FGAEHM CCc1cc(I)cc(I)c1[O-] ZINC000038388417 494113300 /nfs/dbraw/zinc/11/33/00/494113300.db2.gz NBHVLFJMTGTAMI-UHFFFAOYSA-N -1 3 373.959 3.164 10 0 FGAEHM O=C(NCc1ccc([O-])c(F)c1)N1CCC[C@@H]1C[C@@H](O)c1ccccc1 ZINC000074374527 494526399 /nfs/dbraw/zinc/52/63/99/494526399.db2.gz XHGVZDDHYRWCSN-VQIMIIECSA-N -1 3 358.413 3.329 10 0 FGAEHM C[C@H]1C[C@@H]1NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1 ZINC000075530772 494787002 /nfs/dbraw/zinc/78/70/02/494787002.db2.gz GPAGYBCQVHCNIJ-ZBEGNZNMSA-N -1 3 364.854 3.279 10 0 FGAEHM COc1ccc(S(=O)(=O)[N-]c2cc([C@@H](C)O)ccc2Cl)cc1OC ZINC000118468082 495003950 /nfs/dbraw/zinc/00/39/50/495003950.db2.gz VTBHTXKSCGYJHU-SNVBAGLBSA-N -1 3 371.842 3.211 10 0 FGAEHM COC(=O)[C@H]([N-]S(=O)(=O)c1cccc2ccccc21)c1ccccc1 ZINC000107278020 495524710 /nfs/dbraw/zinc/52/47/10/495524710.db2.gz HVCIXGLJCQGBMP-GOSISDBHSA-N -1 3 355.415 3.032 10 0 FGAEHM CC(C)[C@@H](C)NC(=O)C[C@H](NC(=O)c1ccc([O-])cc1)c1ccccc1 ZINC000182884859 495741462 /nfs/dbraw/zinc/74/14/62/495741462.db2.gz RLNNKLYLHDONSM-BEFAXECRSA-N -1 3 354.450 3.414 10 0 FGAEHM Cc1nccn1C[C@@H]1CCCN1C(=O)c1ccc(C(F)(F)F)cc1[O-] ZINC000180683493 496103083 /nfs/dbraw/zinc/10/30/83/496103083.db2.gz DYWKAQNCOKOZBS-ZDUSSCGKSA-N -1 3 353.344 3.221 10 0 FGAEHM CC(C)c1nc(C2([N-]S(=O)(=O)CC3CCCCC3)CCCC2)no1 ZINC000177610739 496131813 /nfs/dbraw/zinc/13/18/13/496131813.db2.gz YEIOLROMGKAHEK-UHFFFAOYSA-N -1 3 355.504 3.462 10 0 FGAEHM Cc1cccc(C(=O)N2C[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)[C@@H]3C2)c1[O-] ZINC000183963469 496178881 /nfs/dbraw/zinc/17/88/81/496178881.db2.gz UXBRGHHCALNJBE-NUEKZKHPSA-N -1 3 360.454 3.076 10 0 FGAEHM CSCC[C@H](NC(=O)c1ccc(O)cc1[O-])c1nc2ccccc2[nH]1 ZINC000192503027 497134560 /nfs/dbraw/zinc/13/45/60/497134560.db2.gz WADDPETXLIPUPF-HNNXBMFYSA-N -1 3 357.435 3.198 10 0 FGAEHM CCCN1CCN(c2ccc(NC(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000064590059 534931947 /nfs/dbraw/zinc/93/19/47/534931947.db2.gz HQANNVURQHRRDI-UHFFFAOYSA-N -1 3 367.449 3.169 10 0 FGAEHM C[C@@H](NC(=O)c1nnc2ccccc2c1[O-])c1ccccc1Br ZINC000109929440 700537623 /nfs/dbraw/zinc/53/76/23/700537623.db2.gz JNVKHHQRZRISIA-SNVBAGLBSA-N -1 3 372.222 3.177 10 0 FGAEHM C[C@H](NC(=O)c1nnc2ccccc2c1[O-])c1cccc(Br)c1 ZINC000109944470 700537645 /nfs/dbraw/zinc/53/76/45/700537645.db2.gz MFSRKNREIBJKCA-JTQLQIEISA-N -1 3 372.222 3.177 10 0 FGAEHM Cc1nn(C)c(Cl)c1S(=O)(=O)[N-][C@@H]1CC[C@@H](C)c2ccccc21 ZINC000162319963 705294135 /nfs/dbraw/zinc/29/41/35/705294135.db2.gz AQBDKLUTUWVVBK-QMTHXVAHSA-N -1 3 353.875 3.299 10 0 FGAEHM COC(=O)[C@H]([N-]S(=O)(=O)/C=C/c1ccccc1)c1ccc(C)c(C)c1 ZINC000184259237 705926284 /nfs/dbraw/zinc/92/62/84/705926284.db2.gz RNJQICPFVPJSJR-IENJSVCTSA-N -1 3 359.447 3.108 10 0 FGAEHM [O-]c1ccc(Cl)c(F)c1CN1CCN(C[C@@H](O)c2ccccc2)CC1 ZINC000191335459 712834234 /nfs/dbraw/zinc/83/42/34/712834234.db2.gz PLAHNFJOULUFOE-GOSISDBHSA-N -1 3 364.848 3.036 10 0 FGAEHM COc1ccc2[n-]cc(C(=O)Nc3ccnc4ccc(F)cc43)c(=O)c2c1 ZINC000039962826 205047034 /nfs/dbraw/zinc/04/70/34/205047034.db2.gz DNDJRPVYFWZGQE-UHFFFAOYSA-N -1 3 363.348 3.476 10 0 FGAEHM COC(=O)c1ccc(NC(=O)c2c[n-]c3cc(Cl)ccc3c2=O)cc1 ZINC000041055951 205087055 /nfs/dbraw/zinc/08/70/55/205087055.db2.gz DIUYSFFHQSTGMS-UHFFFAOYSA-N -1 3 356.765 3.220 10 0 FGAEHM COC(=O)c1ccc(NC(=O)c2cnc3cc(Cl)ccc3c2[O-])cc1 ZINC000041055951 205087056 /nfs/dbraw/zinc/08/70/56/205087056.db2.gz DIUYSFFHQSTGMS-UHFFFAOYSA-N -1 3 356.765 3.220 10 0 FGAEHM NN=c1[nH]c2c(cc([N-]S(=O)(=O)c3ccccc3)cc2Cl)s1 ZINC000226314455 206121048 /nfs/dbraw/zinc/12/10/48/206121048.db2.gz OSRBHZDALSHZKO-UHFFFAOYSA-N -1 3 354.844 3.036 10 0 FGAEHM Cc1cc(F)ccc1NC(=O)[C@H]([N-]S(=O)(=O)c1cccs1)C(C)C ZINC000021052208 494485991 /nfs/dbraw/zinc/48/59/91/494485991.db2.gz QVQIVUZUFIDNGJ-OAHLLOKOSA-N -1 3 370.471 3.137 10 0 FGAEHM [O-]c1ccc(Br)c(CN2CCO[C@@H](c3nccs3)C2)c1 ZINC000092831811 494769101 /nfs/dbraw/zinc/76/91/01/494769101.db2.gz VDIZBYRTANWCQY-CYBMUJFWSA-N -1 3 355.257 3.185 10 0 FGAEHM CCc1nccn1[C@@H]1CCCN(Cc2cc(=O)oc3cc([O-])ccc23)C1 ZINC000106216639 495435404 /nfs/dbraw/zinc/43/54/04/495435404.db2.gz RTJULIOASYCUJO-OAHLLOKOSA-N -1 3 353.422 3.095 10 0 FGAEHM COC(=O)c1cccc2nc(NC(=O)[C@H]3C[C@@H]3c3ccc(F)c(F)c3)[n-]c21 ZINC000162492313 496360606 /nfs/dbraw/zinc/36/06/06/496360606.db2.gz FNRNTBKBPSOETK-NEPJUHHUSA-N -1 3 371.343 3.370 10 0 FGAEHM COC(=O)c1cccc2[n-]c(NC(=O)[C@H]3C[C@@H]3c3ccc(F)c(F)c3)nc21 ZINC000162492313 496360611 /nfs/dbraw/zinc/36/06/11/496360611.db2.gz FNRNTBKBPSOETK-NEPJUHHUSA-N -1 3 371.343 3.370 10 0 FGAEHM O=S(=O)([N-]C[C@@H]1CCCC[C@@H]1O)c1ccc(Cl)cc1C(F)(F)F ZINC000158338793 496680300 /nfs/dbraw/zinc/68/03/00/496680300.db2.gz IKUMVLRDEUAHRS-CABZTGNLSA-N -1 3 371.808 3.188 10 0 FGAEHM Cn1nccc1C1CCN(C(=O)c2cc([O-])ccc2C(F)(F)F)CC1 ZINC000192219614 497038839 /nfs/dbraw/zinc/03/88/39/497038839.db2.gz JZPDPFBCONANSZ-UHFFFAOYSA-N -1 3 353.344 3.164 10 0 FGAEHM COC(=O)c1scc(C)c1S(=O)(=O)[N-][C@@H](C)c1ccc(C)c(F)c1 ZINC000189677180 497208005 /nfs/dbraw/zinc/20/80/05/497208005.db2.gz GNKLFUAMAOCKLI-NSHDSACASA-N -1 3 371.455 3.330 10 0 FGAEHM C[C@@H]1CN(CC(=O)N2c3ccccc3CCc3ccccc32)C[C@H]1C(=O)[O-] ZINC000263100180 497705503 /nfs/dbraw/zinc/70/55/03/497705503.db2.gz AXZXPLBEBICNQN-CRAIPNDOSA-N -1 3 364.445 3.102 10 0 FGAEHM [O-]c1cc(OC(F)(F)F)cc(I)c1OC(F)F ZINC000575663064 505988616 /nfs/dbraw/zinc/98/86/16/505988616.db2.gz LSRKVOWHOHBDDF-UHFFFAOYSA-N -1 3 370.011 3.497 10 0 FGAEHM [O-]c1cc(I)c(OC(F)(F)F)c(OC(F)F)c1 ZINC000575662723 505988947 /nfs/dbraw/zinc/98/89/47/505988947.db2.gz FFBRQFGAZPCVDN-UHFFFAOYSA-N -1 3 370.011 3.497 10 0 FGAEHM Nc1ccc(CSc2nnc(C(F)(F)F)[n-]2)c(Br)c1 ZINC000073639576 205032585 /nfs/dbraw/zinc/03/25/85/205032585.db2.gz FIYIRIPEJDOWDF-UHFFFAOYSA-N -1 3 353.167 3.461 10 0 FGAEHM Nc1ccc(CSc2nc(C(F)(F)F)n[n-]2)c(Br)c1 ZINC000073639576 205032590 /nfs/dbraw/zinc/03/25/90/205032590.db2.gz FIYIRIPEJDOWDF-UHFFFAOYSA-N -1 3 353.167 3.461 10 0 FGAEHM Nc1ccc(CSc2n[n-]c(C(F)(F)F)n2)c(Br)c1 ZINC000073639576 205032595 /nfs/dbraw/zinc/03/25/95/205032595.db2.gz FIYIRIPEJDOWDF-UHFFFAOYSA-N -1 3 353.167 3.461 10 0 FGAEHM CCOc1cc(CNCc2nc(C)cc(=O)[n-]2)c(Cl)cc1OC(C)C ZINC000055060737 205205227 /nfs/dbraw/zinc/20/52/27/205205227.db2.gz IOTHMBRHUJAOEC-UHFFFAOYSA-N -1 3 365.861 3.207 10 0 FGAEHM CCOc1ccc([N-]S(=O)(=O)c2ccc(N3CCCCC3=O)cc2)cc1 ZINC000012198991 132853721 /nfs/dbraw/zinc/85/37/21/132853721.db2.gz AFISZANPZPBBOG-UHFFFAOYSA-N -1 3 374.462 3.403 10 0 FGAEHM Cc1ccc([C@@H](C)[N-]S(=O)(=O)c2ccc(Br)s2)o1 ZINC000021188303 494490172 /nfs/dbraw/zinc/49/01/72/494490172.db2.gz MRCRZLAKVRSFFO-MRVPVSSYSA-N -1 3 350.259 3.452 10 0 FGAEHM C[C@@H](NC(=O)[C@H](C)Sc1n[n-]c(-c2ccccn2)n1)c1ccccc1 ZINC000117115378 494893559 /nfs/dbraw/zinc/89/35/59/494893559.db2.gz WWCTZSMEJSIVHJ-OLZOCXBDSA-N -1 3 353.451 3.225 10 0 FGAEHM C[C@H]([N-]S(=O)(=O)c1cc(F)ccc1F)c1cccc(-n2ccnc2)c1 ZINC000173967426 495767448 /nfs/dbraw/zinc/76/74/48/495767448.db2.gz UCZLFRSHVGLWTE-LBPRGKRZSA-N -1 3 363.389 3.190 10 0 FGAEHM CC(C)c1nc(C2([N-]S(=O)(=O)Cc3ccccc3F)CCCC2)no1 ZINC000177610721 496132268 /nfs/dbraw/zinc/13/22/68/496132268.db2.gz PBKHPWGBGWUBKW-UHFFFAOYSA-N -1 3 367.446 3.221 10 0 FGAEHM COc1cc(C(=O)N[C@@H](C)c2cccc(-n3ccnc3)c2)cc(OC)c1[O-] ZINC000163761266 496554587 /nfs/dbraw/zinc/55/45/87/496554587.db2.gz UHDUKSGLHHCEOZ-ZDUSSCGKSA-N -1 3 367.405 3.086 10 0 FGAEHM Cc1cccc(F)c1S(=O)(=O)[N-][C@H](C)c1cccc(-n2ccnc2)c1 ZINC000184983482 496610201 /nfs/dbraw/zinc/61/02/01/496610201.db2.gz YEKUJSYCYIPBJM-CQSZACIVSA-N -1 3 359.426 3.359 10 0 FGAEHM CCn1cc(C2CCN(Cc3cc(=O)oc4cc([O-])ccc34)CC2)cn1 ZINC000195500362 496940016 /nfs/dbraw/zinc/94/00/16/496940016.db2.gz DKASDBHIZKUDNG-UHFFFAOYSA-N -1 3 353.422 3.095 10 0 FGAEHM C[C@@H]1C[C@H](C(=O)Nc2cccc([C@]3(C)NC(=O)[N-]C3=O)c2)CC(C)(C)C1 ZINC000245733710 497520990 /nfs/dbraw/zinc/52/09/90/497520990.db2.gz QPWHXFVSUSWVFG-UVARLRKDSA-N -1 3 357.454 3.142 10 0 FGAEHM CN(Cc1cccnc1)C[C@H]1CCN(C(=O)c2ccc(Cl)cc2[O-])C1 ZINC000190628468 497551607 /nfs/dbraw/zinc/55/16/07/497551607.db2.gz JVBAADPLYJCWCR-OAHLLOKOSA-N -1 3 359.857 3.035 10 0 FGAEHM [O-]c1ccc(Cl)c(F)c1CN1CCN(C[C@H](O)c2ccccc2)CC1 ZINC000191335473 712834343 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CC(=O)c1sc(NC(=O)c2cnc3cc(Cl)ccc3c2[O-])nc1C ZINC000041056071 205087879 /nfs/dbraw/zinc/08/78/79/205087879.db2.gz PLVSZFBNVYAUIX-UHFFFAOYSA-N -1 3 361.810 3.401 10 0 FGAEHM COC(=O)c1cc(-c2cnc(N)nc2-c2ccc(OC)c(C)c2[O-])c(C)o1 ZINC000028464865 493791834 /nfs/dbraw/zinc/79/18/34/493791834.db2.gz LDAZRKPFHHOVFR-UHFFFAOYSA-N -1 3 369.377 3.103 10 0 FGAEHM COc1ccc(Br)cc1S(=O)(=O)[N-][C@@H](C)c1ccc(C)o1 ZINC000021188311 494490309 /nfs/dbraw/zinc/49/03/09/494490309.db2.gz CWDYVBSXSQUFFT-JTQLQIEISA-N -1 3 374.256 3.399 10 0 FGAEHM COC(=O)c1ccc(S(=O)(=O)[N-][C@@H](C)c2ccc(C)o2)c(Cl)c1 ZINC000101569236 495079917 /nfs/dbraw/zinc/07/99/17/495079917.db2.gz ITBJULPEXNYMHP-JTQLQIEISA-N -1 3 357.815 3.068 10 0 FGAEHM O=C(c1cccc([O-])c1)N1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000182895088 495745621 /nfs/dbraw/zinc/74/56/21/495745621.db2.gz NBDOZTMRXPPGCL-JKSUJKDBSA-N -1 3 351.324 3.359 10 0 FGAEHM CN(C)CCN(Cc1ccco1)C(=O)c1ccc(Cl)c(Cl)c1[O-] ZINC000153428104 496452895 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/nfs/dbraw/zinc/60/16/43/495601643.db2.gz DYSSHUIFTXRIMR-ZDUSSCGKSA-N -1 3 353.447 3.313 10 0 FGAEHM O=C(c1ccc(O)cc1[O-])N1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000182894862 495745851 /nfs/dbraw/zinc/74/58/51/495745851.db2.gz KFUIXWFLOFLBAL-HIFRSBDPSA-N -1 3 367.323 3.065 10 0 FGAEHM COc1ccc([C@@H](C)NCc2cc(=O)oc3cc([O-])ccc23)cc1OC ZINC000180865587 496177170 /nfs/dbraw/zinc/17/71/70/496177170.db2.gz WAQXLYHFYPFWKX-GFCCVEGCSA-N -1 3 355.390 3.367 10 0 FGAEHM CCc1nccn1[C@@H]1CCCN(C(=O)c2c[n-]c3c(C)cccc3c2=O)C1 ZINC000163266291 496490550 /nfs/dbraw/zinc/49/05/50/496490550.db2.gz CQBDQXWBMHGDTA-OAHLLOKOSA-N -1 3 364.449 3.485 10 0 FGAEHM [O-]c1cc(OC(F)F)cc(I)c1OC(F)(F)F ZINC000575663102 505988881 /nfs/dbraw/zinc/98/88/81/505988881.db2.gz OBLXIKSIQUXURT-UHFFFAOYSA-N -1 3 370.011 3.497 10 0 FGAEHM CCNC(=O)N(Cc1nc(C)c(Cc2cccc(C)c2)c(=O)[n-]1)CC(C)C ZINC000085898303 521739472 /nfs/dbraw/zinc/73/94/72/521739472.db2.gz DQVIYAPFVPVMRI-UHFFFAOYSA-N -1 3 370.497 3.165 10 0 FGAEHM Cc1[nH]c2ccc(C(=O)[O-])cc2c(=O)c1CN(C)CCc1ccncc1 ZINC000008713954 204340071 /nfs/dbraw/zinc/34/00/71/204340071.db2.gz RCCQKWJVBILRGD-UHFFFAOYSA-N -1 3 351.406 3.017 10 0 FGAEHM Cc1ccccc1-n1ncc(CN2CCC(C(=O)[O-])CC2)c1-n1cccc1 ZINC000049453597 205172278 /nfs/dbraw/zinc/17/22/78/205172278.db2.gz GLGOBQOWZPDDJA-UHFFFAOYSA-N -1 3 364.449 3.268 10 0 FGAEHM COc1ccc([O-])c(C(=O)Nc2ccccc2I)c1 ZINC000051770535 205183160 /nfs/dbraw/zinc/18/31/60/205183160.db2.gz WRRXNWUEOUBXKJ-UHFFFAOYSA-N -1 3 369.158 3.258 10 0 FGAEHM Cc1ccc(C(=O)Nc2ccc(N3CCCN(C)CC3)cc2C(=O)[O-])cc1 ZINC000064588692 205301856 /nfs/dbraw/zinc/30/18/56/205301856.db2.gz VNIIHXCRLJVFRH-UHFFFAOYSA-N -1 3 367.449 3.087 10 0 FGAEHM O=C(Nc1ccc2c(c1)C(=O)[N-]C2=O)N[C@@H]1CCc2cc(Cl)ccc21 ZINC000068649776 493849427 /nfs/dbraw/zinc/84/94/27/493849427.db2.gz HQYRUWUZZPCACX-OAHLLOKOSA-N -1 3 355.781 3.033 10 0 FGAEHM CCCCS(=O)(=O)[N-]c1c(C)nn(COc2cccc(F)c2)c1C ZINC000032610191 494000274 /nfs/dbraw/zinc/00/02/74/494000274.db2.gz AHMUYGSQWMDHEL-UHFFFAOYSA-N -1 3 355.435 3.217 10 0 FGAEHM CC(C)c1ccc([C@@H]2C[C@H]2C(=O)NCCNC(=O)c2ccc([O-])cc2)cc1 ZINC000077613157 494126255 /nfs/dbraw/zinc/12/62/55/494126255.db2.gz HBEJEQQFFBCGOR-VQTJNVASSA-N -1 3 366.461 3.165 10 0 FGAEHM O=S(=O)([N-][C@@H]1CCOc2ccccc21)c1ccc(Br)s1 ZINC000042273624 494213005 /nfs/dbraw/zinc/21/30/05/494213005.db2.gz WJQOTPVFHLMZND-SNVBAGLBSA-N -1 3 374.281 3.313 10 0 FGAEHM C[C@H]1C[C@H]1NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000075529293 494785065 /nfs/dbraw/zinc/78/50/65/494785065.db2.gz ZJAYKRPYZYMRGQ-MEDUHNTESA-N -1 3 364.854 3.279 10 0 FGAEHM COc1cc(C(=O)N2CCC[C@@H](c3nc(C)cs3)C2)cc(OC)c1[O-] ZINC000121981602 494903497 /nfs/dbraw/zinc/90/34/97/494903497.db2.gz TZFPUVWCUYGJFJ-GFCCVEGCSA-N -1 3 362.451 3.194 10 0 FGAEHM COc1ccccc1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(F)(F)F ZINC000122007550 494907735 /nfs/dbraw/zinc/90/77/35/494907735.db2.gz YDVXZYIKEBPRAE-OAHLLOKOSA-N -1 3 359.369 3.147 10 0 FGAEHM Cc1nc2n(n1)CCC[C@@H]2NC(=O)c1cc(Oc2ccccc2)ccc1[O-] ZINC000176285440 495578475 /nfs/dbraw/zinc/57/84/75/495578475.db2.gz UBUFLQWKBSQXHO-KRWDZBQOSA-N -1 3 364.405 3.349 10 0 FGAEHM Cc1ccc([C@@H]2CCCCN2C(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)o1 ZINC000173648397 495633671 /nfs/dbraw/zinc/63/36/71/495633671.db2.gz ZVKOPQGTEZXVPH-HNNXBMFYSA-N -1 3 353.378 3.231 10 0 FGAEHM CC(C)[C@@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1OC[C@H]1CCOC1 ZINC000186192168 495892289 /nfs/dbraw/zinc/89/22/89/495892289.db2.gz VLAFXVFKQDTXAP-OLZOCXBDSA-N -1 3 361.891 3.078 10 0 FGAEHM O=C(NC[C@@H]1CCCCN1Cc1ccccc1)c1cc(F)c([O-])c(F)c1 ZINC000177122292 495935694 /nfs/dbraw/zinc/93/56/94/495935694.db2.gz ADGSHOPCWVQWRQ-INIZCTEOSA-N -1 3 360.404 3.455 10 0 FGAEHM COc1nnc(NC(=O)[C@@H]2CCCO[C@H]2c2ccc(Cl)cc2Cl)[n-]1 ZINC000183688176 496080210 /nfs/dbraw/zinc/08/02/10/496080210.db2.gz GVCHPRDOPLGXMR-PWSUYJOCSA-N -1 3 371.224 3.227 10 0 FGAEHM COc1nc(NC(=O)[C@@H]2CCCO[C@H]2c2ccc(Cl)cc2Cl)n[n-]1 ZINC000183688176 496080214 /nfs/dbraw/zinc/08/02/14/496080214.db2.gz GVCHPRDOPLGXMR-PWSUYJOCSA-N -1 3 371.224 3.227 10 0 FGAEHM COc1n[n-]c(NC(=O)[C@@H]2CCCO[C@H]2c2ccc(Cl)cc2Cl)n1 ZINC000183688176 496080217 /nfs/dbraw/zinc/08/02/17/496080217.db2.gz GVCHPRDOPLGXMR-PWSUYJOCSA-N -1 3 371.224 3.227 10 0 FGAEHM CCc1nc(C2([N-]S(=O)(=O)c3ccc(Cl)cc3C)CCCC2)no1 ZINC000177606680 496129136 /nfs/dbraw/zinc/12/91/36/496129136.db2.gz HSJRWVGIQQXCQX-UHFFFAOYSA-N -1 3 369.874 3.342 10 0 FGAEHM COC(=O)c1ccc(NCc2ccc([O-])c(Br)c2)nc1C ZINC000301958298 498344971 /nfs/dbraw/zinc/34/49/71/498344971.db2.gz LNFDWDJBGWNETB-UHFFFAOYSA-N -1 3 351.200 3.257 10 0 FGAEHM COc1ccc(C(=O)[N-]C(=O)CN[C@H](C)c2ccc(F)cc2Cl)cc1 ZINC000183789893 705902721 /nfs/dbraw/zinc/90/27/21/705902721.db2.gz GWLZUIVPLCMINU-LLVKDONJSA-N -1 3 364.804 3.095 10 0 FGAEHM CCOc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(Cl)c1[O-] ZINC000250374415 713670843 /nfs/dbraw/zinc/67/08/43/713670843.db2.gz FCXRWFVAXOJYAA-UHFFFAOYSA-N -1 3 372.833 3.215 10 0 FGAEHM O=c1c(I)c[n-]c2c(Br)ccc(F)c12 ZINC000095705162 494989039 /nfs/dbraw/zinc/98/90/39/494989039.db2.gz JXBPGEGRWFTEGB-UHFFFAOYSA-N -1 3 367.943 3.034 10 0 FGAEHM Cc1nc2n(n1)CCC[C@H]2NC(=O)c1cc(Cc2ccccc2)ccc1[O-] ZINC000081812641 493958698 /nfs/dbraw/zinc/95/86/98/493958698.db2.gz RYTXQUNLTLXUCO-GOSISDBHSA-N -1 3 362.433 3.148 10 0 FGAEHM Cc1nc2n(n1)CCC[C@@H]2NC(=O)c1cc(Cc2ccccc2)ccc1[O-] ZINC000081812638 493958742 /nfs/dbraw/zinc/95/87/42/493958742.db2.gz RYTXQUNLTLXUCO-SFHVURJKSA-N -1 3 362.433 3.148 10 0 FGAEHM C[C@H]([N-]S(=O)(=O)c1ccc(F)cc1Br)C1CCCC1 ZINC000070309163 494043311 /nfs/dbraw/zinc/04/33/11/494043311.db2.gz UUDVXLAZCKYZDU-VIFPVBQESA-N -1 3 350.253 3.445 10 0 FGAEHM Cc1ccc([C@@H](C)[N-]S(=O)(=O)c2sccc2Br)o1 ZINC000042350968 494218850 /nfs/dbraw/zinc/21/88/50/494218850.db2.gz PIKHKKGNKOEPTI-MRVPVSSYSA-N -1 3 350.259 3.452 10 0 FGAEHM Cc1cc(F)ccc1NC(=O)[C@@H]([N-]S(=O)(=O)c1cccs1)C(C)C ZINC000021052214 494486004 /nfs/dbraw/zinc/48/60/04/494486004.db2.gz QVQIVUZUFIDNGJ-HNNXBMFYSA-N -1 3 370.471 3.137 10 0 FGAEHM O=C(NCc1ccc([O-])c(F)c1)N1CCC[C@H]1C[C@H](O)c1ccccc1 ZINC000074374522 494526334 /nfs/dbraw/zinc/52/63/34/494526334.db2.gz XHGVZDDHYRWCSN-LPHOPBHVSA-N -1 3 358.413 3.329 10 0 FGAEHM CS(=O)(=O)[N-]c1ccccc1NC(=O)[C@@H]1C[C@@H]1c1ccc(F)c(F)c1 ZINC000109119590 494834436 /nfs/dbraw/zinc/83/44/36/494834436.db2.gz ZIGVIQGYFMWVFN-VXGBXAGGSA-N -1 3 366.389 3.079 10 0 FGAEHM O=C(c1ccccc1[O-])N1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000093242698 494850140 /nfs/dbraw/zinc/85/01/40/494850140.db2.gz QLXUMTFPYMESJI-UKRRQHHQSA-N -1 3 351.324 3.359 10 0 FGAEHM CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)[O-])c4)n[nH]3)cc2)CC1 ZINC000114997793 495450062 /nfs/dbraw/zinc/45/00/62/495450062.db2.gz LTTOISVBGRBKRW-UHFFFAOYSA-N -1 3 362.433 3.194 10 0 FGAEHM CC(C)c1[nH]nc2c1nc(Cc1cccc(OC(F)(F)F)c1)[n-]c2=O ZINC000147484337 495575689 /nfs/dbraw/zinc/57/56/89/495575689.db2.gz OWNXRMDAAQQQLU-UHFFFAOYSA-N -1 3 352.316 3.259 10 0 FGAEHM CCc1nc(C2([N-]S(=O)(=O)c3cccc(Cl)c3C)CCCC2)no1 ZINC000177609242 496130500 /nfs/dbraw/zinc/13/05/00/496130500.db2.gz QIJWZZAUOZBXNN-UHFFFAOYSA-N -1 3 369.874 3.342 10 0 FGAEHM CCC1CCC(NC(=O)CCc2c(C)nc(-c3ccncc3)[n-]c2=O)CC1 ZINC000195341831 496895089 /nfs/dbraw/zinc/89/50/89/496895089.db2.gz OBVIZEGXLPJEQN-UHFFFAOYSA-N -1 3 368.481 3.158 10 0 FGAEHM Cc1cnn([C@@H]2CCCN(C(=O)c3cc([O-])ccc3C(F)(F)F)C2)c1 ZINC000189350310 497091489 /nfs/dbraw/zinc/09/14/89/497091489.db2.gz ICVBGNLJQARRDN-GFCCVEGCSA-N -1 3 353.344 3.393 10 0 FGAEHM O=C(c1cc([O-])ccc1C(F)(F)F)N1CC[C@H](Oc2cccnc2)C1 ZINC000189512148 497144986 /nfs/dbraw/zinc/14/49/86/497144986.db2.gz HATGYHLXFYULLS-ZDUSSCGKSA-N -1 3 352.312 3.100 10 0 FGAEHM CCCCOc1ccc(C(=O)N[C@@H]2CCc3nnc(C(C)C)n3C2)c([O-])c1 ZINC000190250836 497414377 /nfs/dbraw/zinc/41/43/77/497414377.db2.gz RDTGLFFDLZLJTD-CQSZACIVSA-N -1 3 372.469 3.031 10 0 FGAEHM CC(C)N(CC(=O)[O-])[C@H](C)c1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3 ZINC000263578472 497802530 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/nfs/dbraw/zinc/54/58/93/499545893.db2.gz FNKMHNDRIOCARA-SECBINFHSA-N -1 3 372.981 3.386 10 0 FGAEHM CCO[P@@H](=O)[C@@H](N)c1cc(Br)c([O-])c(Br)c1 ZINC000382636858 499545895 /nfs/dbraw/zinc/54/58/95/499545895.db2.gz FNKMHNDRIOCARA-SECBINFHSA-N -1 3 372.981 3.386 10 0 FGAEHM CCc1c(C)nc(-c2ccc(CN3CCC([C@H](O)CC)CC3)cc2)[n-]c1=O ZINC000020913816 523708547 /nfs/dbraw/zinc/70/85/47/523708547.db2.gz YSMPTQSMYAUZNC-HXUWFJFHSA-N -1 3 369.509 3.291 10 0 FGAEHM CCCC[C@@H](NCc1cn(-c2ccc(Cl)c(Cl)c2)nn1)C(=O)[O-] ZINC000262694010 713728512 /nfs/dbraw/zinc/72/85/12/713728512.db2.gz HEYSLNKJXGBOQW-CQSZACIVSA-N -1 3 357.241 3.307 10 0 FGAEHM CN(Cc1cc(Br)cs1)S(=O)(=O)c1ccc([O-])cc1 ZINC000042402888 209257168 /nfs/dbraw/zinc/25/71/68/209257168.db2.gz DLWMHBDRTXHDDJ-UHFFFAOYSA-N -1 3 362.270 3.037 10 0 FGAEHM C[C@H](Cn1cc(Br)cn1)C(=O)Nc1cc(Cl)ccc1[O-] ZINC000028235849 493780908 /nfs/dbraw/zinc/78/09/08/493780908.db2.gz XLTKQPKQIWWZSF-MRVPVSSYSA-N -1 3 358.623 3.279 10 0 FGAEHM O=C(c1ccccc1[O-])N1C[C@@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000093242701 494850462 /nfs/dbraw/zinc/85/04/62/494850462.db2.gz QLXUMTFPYMESJI-ZFWWWQNUSA-N -1 3 351.324 3.359 10 0 FGAEHM C[C@@H]([N-]S(=O)(=O)/C=C/c1ccccc1)c1noc(-c2ccccc2)n1 ZINC000128260880 495069778 /nfs/dbraw/zinc/06/97/78/495069778.db2.gz ONMXAMXPEPOPKE-XTZCOPOCSA-N -1 3 355.419 3.388 10 0 FGAEHM CN1C(=O)C[C@H](C(=O)Nc2cc(Cl)ccc2[O-])[C@@H]1c1ccc(F)cc1 ZINC000179464877 495602949 /nfs/dbraw/zinc/60/29/49/495602949.db2.gz OZZQZINCGBUCQC-GUYCJALGSA-N -1 3 362.788 3.343 10 0 FGAEHM O=C(NCc1ccc([O-])c(Br)c1)N[C@H]1COc2ccccc21 ZINC000165898681 496671347 /nfs/dbraw/zinc/67/13/47/496671347.db2.gz WHFFVLQNTXBXFG-ZDUSSCGKSA-N -1 3 363.211 3.088 10 0 FGAEHM CCCN(C)[C@H](CNC(=O)N(C)C[C@H](C)C(=O)[O-])c1ccc(Cl)cc1 ZINC000263398011 497775731 /nfs/dbraw/zinc/77/57/31/497775731.db2.gz ROYFJPIBVPOCNI-XJKSGUPXSA-N -1 3 369.893 3.085 10 0 FGAEHM C[Si](C)(C)CCS(=O)(=O)c1ccc2ccccc2c1-c1nnn[n-]1 ZINC000584625392 507432153 /nfs/dbraw/zinc/43/21/53/507432153.db2.gz LTBZZHHXVAKJTC-UHFFFAOYSA-N -1 3 360.515 3.132 10 0 FGAEHM COCc1cc(=O)[n-]c(-c2cccc(CN(C)[C@H](C)c3ccccn3)c2)n1 ZINC000020727240 522904186 /nfs/dbraw/zinc/90/41/86/522904186.db2.gz XCXNLBWHFSCHIB-OAHLLOKOSA-N -1 3 364.449 3.171 10 0 FGAEHM CC(C)(C)OC(=O)[C@H]([N-]S(=O)(=O)CCCCCl)c1ccccc1 ZINC000154722756 705046891 /nfs/dbraw/zinc/04/68/91/705046891.db2.gz WDXXGNUJYNCEJQ-CQSZACIVSA-N -1 3 361.891 3.008 10 0 FGAEHM Cc1cccc(-c2n[nH]cc2CN2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)c1 ZINC000263529581 713748542 /nfs/dbraw/zinc/74/85/42/713748542.db2.gz VTHACWKMNNGVDL-ZIAGYGMSSA-N -1 3 353.344 3.080 10 0 FGAEHM COc1cc(NC(=O)c2c[n-]c3cc(Cl)ccc3c2=O)cc(OC)c1 ZINC000041056108 208280255 /nfs/dbraw/zinc/28/02/55/208280255.db2.gz IGTTXJOXMZBPHV-UHFFFAOYSA-N -1 3 358.781 3.451 10 0 FGAEHM COc1cc(NC(=O)c2cnc3cc(Cl)ccc3c2[O-])cc(OC)c1 ZINC000041056108 208280260 /nfs/dbraw/zinc/28/02/60/208280260.db2.gz IGTTXJOXMZBPHV-UHFFFAOYSA-N -1 3 358.781 3.451 10 0 FGAEHM COC(=O)[C@@H]1CCCCN1C(=O)c1cc(Cc2ccccc2)ccc1[O-] ZINC000094039033 494943145 /nfs/dbraw/zinc/94/31/45/494943145.db2.gz UGHNYNVUXNADEH-SFHVURJKSA-N -1 3 353.418 3.151 10 0 FGAEHM COC[C@H](C)C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000103426211 495230487 /nfs/dbraw/zinc/23/04/87/495230487.db2.gz DHMCOACPMGKECY-AWEZNQCLSA-N -1 3 362.451 3.017 10 0 FGAEHM [O-]c1ccc(Br)c(CN2CCC(Nc3cccnn3)CC2)c1 ZINC000120320126 495351430 /nfs/dbraw/zinc/35/14/30/495351430.db2.gz IUUDQAYQDQAIRE-UHFFFAOYSA-N -1 3 363.259 3.021 10 0 FGAEHM O=C(c1ccc(O)cc1[O-])N1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000182894843 495745859 /nfs/dbraw/zinc/74/58/59/495745859.db2.gz KFUIXWFLOFLBAL-DZGCQCFKSA-N -1 3 367.323 3.065 10 0 FGAEHM O=C(c1cccc([O-])c1)N1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000182895124 495745943 /nfs/dbraw/zinc/74/59/43/495745943.db2.gz NBDOZTMRXPPGCL-HZPDHXFCSA-N -1 3 351.324 3.359 10 0 FGAEHM Cc1ccc(S(=O)(=O)[N-]C2(c3noc(C(C)C)n3)CCCC2)c(F)c1 ZINC000177612447 496132105 /nfs/dbraw/zinc/13/21/05/496132105.db2.gz BZWZKDIGFJCQCY-UHFFFAOYSA-N -1 3 367.446 3.388 10 0 FGAEHM O=C(NCc1ccc([O-])c(Br)c1)N[C@@H]1COc2ccccc21 ZINC000165898568 496671699 /nfs/dbraw/zinc/67/16/99/496671699.db2.gz WHFFVLQNTXBXFG-CYBMUJFWSA-N -1 3 363.211 3.088 10 0 FGAEHM CCCCOc1ccc(C(=O)N[C@H]2CCc3nnc(C(C)C)n3C2)c([O-])c1 ZINC000190250853 497415235 /nfs/dbraw/zinc/41/52/35/497415235.db2.gz RDTGLFFDLZLJTD-AWEZNQCLSA-N -1 3 372.469 3.031 10 0 FGAEHM CCCCOc1ccc(C(=O)N2CCC[C@H](Cc3noc(C)n3)C2)c([O-])c1 ZINC000190294250 497426872 /nfs/dbraw/zinc/42/68/72/497426872.db2.gz ILWMFPSORQBEFY-OAHLLOKOSA-N -1 3 373.453 3.357 10 0 FGAEHM [O-]c1cc(Br)c(OC(F)F)c(I)c1 ZINC000575682061 505990237 /nfs/dbraw/zinc/99/02/37/505990237.db2.gz IBVYNJHRZGBZOM-UHFFFAOYSA-N -1 3 364.911 3.361 10 0 FGAEHM O=C1C=C2c3cccc4c3C(=NNC=C2[C@@H](c2ccc([O-])cc2F)N1)C=C4 ZINC000584661751 507438335 /nfs/dbraw/zinc/43/83/35/507438335.db2.gz HNGVWBFPBYQHRG-OAQYLSRUSA-N -1 3 359.360 3.004 10 0 FGAEHM CC(=O)N(CC(=O)[O-])[C@H]1CCCN([C@H](C)c2ccc(Cl)cc2)CC1 ZINC000262780816 713729130 /nfs/dbraw/zinc/72/91/30/713729130.db2.gz MDDYLNIZMJWHPF-DYVFJYSZSA-N -1 3 352.862 3.189 10 0 FGAEHM O=c1c2sccc2[n-]c(=S)n1CCCN1CCc2ccccc2C1 ZINC000070460353 208175244 /nfs/dbraw/zinc/17/52/44/208175244.db2.gz AJVZBHVTMWSUPG-UHFFFAOYSA-N -1 3 357.504 3.195 10 0 FGAEHM CC(C)[C@H](C)NC(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2[O-])CC1 ZINC000043069218 494261083 /nfs/dbraw/zinc/26/10/83/494261083.db2.gz UUJAYXMOSLGKSL-LBPRGKRZSA-N -1 3 367.877 3.450 10 0 FGAEHM Cc1cccc(CN(C)Cc2ccc(-c3nc4c(c(=O)[n-]3)CCC4)cc2)n1 ZINC000023399014 494565065 /nfs/dbraw/zinc/56/50/65/494565065.db2.gz LCFNOHVOQLQGFS-UHFFFAOYSA-N -1 3 360.461 3.261 10 0 FGAEHM CS(=O)(=O)[N-]c1ccccc1NC(=O)[C@@H]1C[C@H]1c1ccc(F)c(F)c1 ZINC000109119595 494834260 /nfs/dbraw/zinc/83/42/60/494834260.db2.gz ZIGVIQGYFMWVFN-NWDGAFQWSA-N -1 3 366.389 3.079 10 0 FGAEHM COC(=O)[C@@H]([N-]S(=O)(=O)c1cccc2ccccc21)c1ccccc1 ZINC000107278023 495524632 /nfs/dbraw/zinc/52/46/32/495524632.db2.gz HVCIXGLJCQGBMP-SFHVURJKSA-N -1 3 355.415 3.032 10 0 FGAEHM CN(CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)Cc1ccccc1 ZINC000145030231 495551170 /nfs/dbraw/zinc/55/11/70/495551170.db2.gz GBUHQAOIIHHDRE-GOSISDBHSA-N -1 3 370.474 3.092 10 0 FGAEHM CN1C(=O)C[C@@H](C(=O)Nc2cc(Cl)ccc2[O-])[C@H]1c1ccc(F)cc1 ZINC000179464843 495601035 /nfs/dbraw/zinc/60/10/35/495601035.db2.gz OZZQZINCGBUCQC-CXAGYDPISA-N -1 3 362.788 3.343 10 0 FGAEHM C[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc(C(C)C)cc2)c(C)o1 ZINC000177639469 496141652 /nfs/dbraw/zinc/14/16/52/496141652.db2.gz BZCDKGCHDYCSJQ-LBPRGKRZSA-N -1 3 364.467 3.111 10 0 FGAEHM COc1ccc([C@H](C)NCc2cc(=O)oc3cc([O-])ccc23)cc1OC ZINC000180865569 496176771 /nfs/dbraw/zinc/17/67/71/496176771.db2.gz WAQXLYHFYPFWKX-LBPRGKRZSA-N -1 3 355.390 3.367 10 0 FGAEHM COC(=O)c1ccc(F)cc1S(=O)(=O)[N-][C@@H](C)c1ccc(C)c(F)c1 ZINC000178851832 496594159 /nfs/dbraw/zinc/59/41/59/496594159.db2.gz MWUPKTWXAYXTKH-NSHDSACASA-N -1 3 369.389 3.099 10 0 FGAEHM C[C@H](NC(=O)C(=O)[N-]c1cnns1)c1ccc(-c2ccccc2)cc1 ZINC000191969351 496948681 /nfs/dbraw/zinc/94/86/81/496948681.db2.gz IXHDQGDWUPLGCZ-LBPRGKRZSA-N -1 3 352.419 3.021 10 0 FGAEHM CCCCOc1ccc(C(=O)N2CCC[C@H](NC(=O)CCC)C2)c([O-])c1 ZINC000190258614 497416656 /nfs/dbraw/zinc/41/66/56/497416656.db2.gz ITVMSALVWOVAMH-HNNXBMFYSA-N -1 3 362.470 3.092 10 0 FGAEHM CCCCOc1ccc(C(=O)N2CCC(c3ccnn3C)CC2)c([O-])c1 ZINC000190467630 497491471 /nfs/dbraw/zinc/49/14/71/497491471.db2.gz DKVHSYGLDAFRCG-UHFFFAOYSA-N -1 3 357.454 3.324 10 0 FGAEHM CC(C)N(CC(=O)[O-])[C@@H](C)c1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3 ZINC000263578471 497802428 /nfs/dbraw/zinc/80/24/28/497802428.db2.gz SSORGDTWUFYFOA-QWRGUYRKSA-N -1 3 363.483 3.378 10 0 FGAEHM Cn1cc([C@H]2CCN(Cn3c(CCC4CCCC4)n[n-]c3=S)C2)cn1 ZINC000116259416 700592259 /nfs/dbraw/zinc/59/22/59/700592259.db2.gz RGCRSZCBZJSWCF-HNNXBMFYSA-N -1 3 360.531 3.244 10 0 FGAEHM COC(=O)[C@@H](NCc1cc(Br)ccc1[O-])c1ccccc1 ZINC000154488311 705035863 /nfs/dbraw/zinc/03/58/63/705035863.db2.gz WKCFQQVOIUBITJ-HNNXBMFYSA-N -1 3 350.212 3.159 10 0 FGAEHM O=S(=O)(/C=C\c1ccccc1)[N-]c1cnc(-c2cccc(O)c2)nc1 ZINC000209769842 713564976 /nfs/dbraw/zinc/56/49/76/713564976.db2.gz GQZPTXZIYURAAH-KTKRTIGZSA-N -1 3 353.403 3.262 10 0 FGAEHM Cc1ccc(NC(=O)[C@H]([N-]S(=O)(=O)c2cccs2)C(C)C)cc1F ZINC000006818371 207168624 /nfs/dbraw/zinc/16/86/24/207168624.db2.gz YNCZIYKIYPFVDN-OAHLLOKOSA-N -1 3 370.471 3.137 10 0 FGAEHM CCOCCN1CCN(C(=O)c2cc3ccccc3cc2[O-])C[C@H]1CC ZINC000116977380 494878491 /nfs/dbraw/zinc/87/84/91/494878491.db2.gz FODPWHKSNGCOMT-GOSISDBHSA-N -1 3 356.466 3.118 10 0 FGAEHM Cc1cnn([C@H]2CCCN(Cc3cc(=O)oc4c(C)c([O-])ccc34)C2)c1 ZINC000106224120 495437406 /nfs/dbraw/zinc/43/74/06/495437406.db2.gz JHZXTGYFQDRWAX-INIZCTEOSA-N -1 3 353.422 3.149 10 0 FGAEHM O=S(=O)([N-][C@@H]1COc2ccccc21)c1ccc(Br)cc1F ZINC000154530080 495645074 /nfs/dbraw/zinc/64/50/74/495645074.db2.gz JXUMAVJTOAXFPM-GFCCVEGCSA-N -1 3 372.215 3.000 10 0 FGAEHM CN(Cc1nccs1)Cc1ccc(-c2nc3c(c(=O)[n-]2)CSC3)cc1 ZINC000091664916 523601832 /nfs/dbraw/zinc/60/18/32/523601832.db2.gz CWZIBHJHFDUJGU-UHFFFAOYSA-N -1 3 370.503 3.272 10 0 FGAEHM CC(C)(Oc1ccc(Cl)cc1)C(=O)[N-]c1nnc2n1CCCS2 ZINC000021715955 571144540 /nfs/dbraw/zinc/14/45/40/571144540.db2.gz LVRPVRLUHJZXGN-UHFFFAOYSA-N -1 3 352.847 3.223 10 0 FGAEHM CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc([O-])c(F)c1 ZINC000132736490 700830725 /nfs/dbraw/zinc/83/07/25/700830725.db2.gz IIPYPKPKCHYCJA-ABAIWWIYSA-N -1 3 354.422 3.087 10 0 FGAEHM COc1ccc([C@H](NCc2cccs2)C(=O)[O-])cc1Br ZINC000038052497 211368739 /nfs/dbraw/zinc/36/87/39/211368739.db2.gz MCAYHKRQBUJYDG-ZDUSSCGKSA-N -1 3 356.241 3.435 10 0 FGAEHM Cc1nnc([N-]C(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)s1 ZINC000001365211 210344672 /nfs/dbraw/zinc/34/46/72/210344672.db2.gz FLJLUOSCONIDEP-UHFFFAOYSA-N -1 3 368.344 3.038 10 0 FGAEHM COC(=O)c1sccc1S(=O)(=O)[N-][C@@H](C)c1ccc(Cl)s1 ZINC000097221496 222170797 /nfs/dbraw/zinc/17/07/97/222170797.db2.gz HNJZDSHHENPJOI-ZETCQYMHSA-N -1 3 365.885 3.289 10 0 FGAEHM CC(C)(C)OC(=O)N1CC[C@H](NCc2ccccc2Cl)[C@H](C(=O)[O-])C1 ZINC000008698899 494099437 /nfs/dbraw/zinc/09/94/37/494099437.db2.gz VQISJZDWFCJKHX-HIFRSBDPSA-N -1 3 368.861 3.140 10 0 FGAEHM O=C([O-])c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)[C@H]1CCCN1C2 ZINC000085348105 494115818 /nfs/dbraw/zinc/11/58/18/494115818.db2.gz OGLCDQUTIGHYJD-QGZVFWFLSA-N -1 3 354.381 3.035 10 0 FGAEHM O=C(c1ccccc1[O-])N1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000093242700 494850205 /nfs/dbraw/zinc/85/02/05/494850205.db2.gz QLXUMTFPYMESJI-HIFRSBDPSA-N -1 3 351.324 3.359 10 0 FGAEHM CCO[C@H]1C[C@@H](N(C)C(=O)c2c[n-]c3ccccc3c2=O)C12CCCC2 ZINC000120513045 495395290 /nfs/dbraw/zinc/39/52/90/495395290.db2.gz JCOCCVRABICZRI-MSOLQXFVSA-N -1 3 354.450 3.338 10 0 FGAEHM Cc1c(C(=O)Nc2ccccc2)sc2[n-]c(Cc3ccon3)nc(=O)c12 ZINC000150715171 495613815 /nfs/dbraw/zinc/61/38/15/495613815.db2.gz QXVMHQJXIWOIMR-UHFFFAOYSA-N -1 3 366.402 3.124 10 0 FGAEHM CC(C)[C@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1OC[C@@H]1CCOC1 ZINC000186192149 495892110 /nfs/dbraw/zinc/89/21/10/495892110.db2.gz VLAFXVFKQDTXAP-QWHCGFSZSA-N -1 3 361.891 3.078 10 0 FGAEHM CCO[C@@H]1C[C@@H](N(C)C(=O)NCc2ccc([O-])c(F)c2)C12CCCC2 ZINC000155417397 495951722 /nfs/dbraw/zinc/95/17/22/495951722.db2.gz AVGVCXKVWULWQE-IAGOWNOFSA-N -1 3 350.434 3.411 10 0 FGAEHM O=c1nc(CN2CCO[C@H]3CCCC[C@@H]32)[n-]c2scc(-c3ccco3)c21 ZINC000171634513 495958426 /nfs/dbraw/zinc/95/84/26/495958426.db2.gz APCMRIJMANNNIN-ZFWWWQNUSA-N -1 3 371.462 3.388 10 0 FGAEHM CC(C)Cc1ccc([C@@H](C)C(=O)NCCNC(=O)c2ccc([O-])cc2)cc1 ZINC000153061426 496340268 /nfs/dbraw/zinc/34/02/68/496340268.db2.gz ZRYUANMGAIQSGU-MRXNPFEDSA-N -1 3 368.477 3.240 10 0 FGAEHM O=S(=O)(/C=C/c1ccccc1)[N-]C[C@@](O)(c1ccccc1)C(F)(F)F ZINC000160891638 705263729 /nfs/dbraw/zinc/26/37/29/705263729.db2.gz GKBCKCVAZOMIEN-LPQFERQCSA-N -1 3 371.380 3.027 10 0 FGAEHM CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C(=O)Nc1cc(Cl)ccc1[O-] ZINC000188600977 712772959 /nfs/dbraw/zinc/77/29/59/712772959.db2.gz SSHJRUMKKLMBOK-CMPLNLGQSA-N -1 3 358.797 3.332 10 0 FGAEHM Cc1cccc2c1OCC[C@@H]2[N-]S(=O)(=O)c1c(C)cccc1[N+](=O)[O-] ZINC000188644391 712773935 /nfs/dbraw/zinc/77/39/35/712773935.db2.gz MXCOVFRKTLGAIX-AWEZNQCLSA-N -1 3 362.407 3.014 10 0 FGAEHM CN(Cc1ccoc1)Cc1cccc(-c2nc([C@H]3CCOC3)cc(=O)[n-]2)c1 ZINC000023399041 210158548 /nfs/dbraw/zinc/15/85/48/210158548.db2.gz DAIWBDUTRPEDOR-SFHVURJKSA-N -1 3 365.433 3.166 10 0 FGAEHM CC(C)c1nccc([C@H]2CC(=O)Nc3c2c(=O)[n-]n3C2CCCCC2)n1 ZINC000065506096 221228762 /nfs/dbraw/zinc/22/87/62/221228762.db2.gz OXDWYYFRPOVEHY-CYBMUJFWSA-N -1 3 355.442 3.481 10 0 FGAEHM O=C([O-])CN1CCN(c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC1 ZINC000073685409 132376985 /nfs/dbraw/zinc/37/69/85/132376985.db2.gz XPOLXRJPBIIBHJ-UHFFFAOYSA-N -1 3 374.444 3.017 10 0 FGAEHM Cc1ccc([C@@H](CN2CCC(C)CC2)N2C[C@@H](C(=O)[O-])CC2=O)c(C)c1 ZINC000011850293 494193746 /nfs/dbraw/zinc/19/37/46/494193746.db2.gz RKPSWXCYRFNECD-PKOBYXMFSA-N -1 3 358.482 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