smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000005950360 204158444 /nfs/dbraw/zinc/15/84/44/204158444.db2.gz NAMXWLDRNCAMLB-UHFFFAOYSA-N 1 2 377.492 3.736 1 0 GHAFLO CN(C)c1ccc([C@](O)(Cn2cc[nH+]c2)c2ccc(-c3ccncc3)cc2)cc1 ZINC000026842730 204849379 /nfs/dbraw/zinc/84/93/79/204849379.db2.gz FGEVHLQAUMOPOZ-DEOSSOPVSA-N 1 2 384.483 3.947 1 0 GHAFLO Cc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)[nH+]c4c3)c2cc1C ZINC000068246437 205271809 /nfs/dbraw/zinc/27/18/09/205271809.db2.gz RLRIWYVVMLSWOC-UHFFFAOYSA-N 1 2 387.472 3.873 1 0 in-vivo GHAFLO Cc1ccc2c([nH+]1)N(Cc1ccccc1)C[C@H](C(=O)NC1CCCCC1)[C@H]2O ZINC000058591939 136155606 /nfs/dbraw/zinc/15/56/06/136155606.db2.gz WVCDDLORMKFNDV-SFTDATJTSA-N 1 2 379.504 3.509 1 0 GHAFLO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=S)N3CCCC[C@@H]3C)cc12 ZINC000004969794 136194453 /nfs/dbraw/zinc/19/44/53/136194453.db2.gz POSFNCTYWHGORE-INIZCTEOSA-N 1 2 384.549 3.951 3 0 GHAFLO CC(=O)N1c2ccccc2Sc2ccc([C@]3(O)C[N@@H+]4CCCC[C@@H]4CO3)cc21 ZINC000169307107 136197176 /nfs/dbraw/zinc/19/71/76/136197176.db2.gz KKMBXXALNIVSEE-VGSWGCGISA-N 1 2 396.512 3.866 1 0 GHAFLO CC(=O)N1c2ccccc2Sc2ccc([C@]3(O)C[N@H+]4CCCC[C@@H]4CO3)cc21 ZINC000169307107 136197177 /nfs/dbraw/zinc/19/71/77/136197177.db2.gz KKMBXXALNIVSEE-VGSWGCGISA-N 1 2 396.512 3.866 1 0 GHAFLO COc1cc(C=Cc2nc3ccc(F)cc3c(=O)[nH]2)ccc1-n1c[nH+]c(C)c1 ZINC000066251332 222139520 /nfs/dbraw/zinc/13/95/20/222139520.db2.gz XWMWVGJYHRNAGQ-XBXARRHUSA-N 1 2 376.391 3.735 1 0 GHAFLO C[C@]1(C(=O)c2cn(CC[NH+]3CCOCC3)c3ccccc23)CC1(Cl)Cl ZINC000045318924 205094197 /nfs/dbraw/zinc/09/41/97/205094197.db2.gz HJXCSZMIFFJCCI-GOSISDBHSA-N 1 2 381.303 3.740 1 0 GHAFLO O=c1c2c([nH]c3ccccc31)[C@@H](c1ccc3c(c1)CCO3)N(c1cccc[nH+]1)C2 ZINC000028100198 581100850 /nfs/dbraw/zinc/10/08/50/581100850.db2.gz NPQHDOLBQQVPMG-HSZRJFAPSA-N 1 2 381.435 3.968 1 0 investigational GHAFLO CC(=O)N1c2ccccc2Sc2ccc([C@@]3(O)C[N@@H+]4CCCC[C@@H]4CO3)cc21 ZINC000169307106 136197199 /nfs/dbraw/zinc/19/71/99/136197199.db2.gz KKMBXXALNIVSEE-VGOFRKELSA-N 1 2 396.512 3.866 1 0 GHAFLO CC(=O)N1c2ccccc2Sc2ccc([C@@]3(O)C[N@H+]4CCCC[C@@H]4CO3)cc21 ZINC000169307106 136197200 /nfs/dbraw/zinc/19/72/00/136197200.db2.gz KKMBXXALNIVSEE-VGOFRKELSA-N 1 2 396.512 3.866 1 0 GHAFLO O=S(=O)(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000040900897 205074202 /nfs/dbraw/zinc/07/42/02/205074202.db2.gz LPLUQDBXZIJXRF-UHFFFAOYSA-N 1 2 385.464 3.784 1 0 GHAFLO O=C1N[C@@](c2ccc(Cl)cc2)(C2CC2)C(=O)N1C[N@@H+]1CCc2ccccc2C1 ZINC000072125962 205306316 /nfs/dbraw/zinc/30/63/16/205306316.db2.gz GGMDYTQUPZSKPZ-JOCHJYFZSA-N 1 2 395.890 3.513 1 0 GHAFLO O=C1N[C@@](c2ccc(Cl)cc2)(C2CC2)C(=O)N1C[N@H+]1CCc2ccccc2C1 ZINC000072125962 205306321 /nfs/dbraw/zinc/30/63/21/205306321.db2.gz GGMDYTQUPZSKPZ-JOCHJYFZSA-N 1 2 395.890 3.513 1 0 GHAFLO Brc1ccc([C@H](c2cn(-c3ccccc3)nn2)n2cc[nH+]c2)cc1 ZINC000040395531 205064638 /nfs/dbraw/zinc/06/46/38/205064638.db2.gz ZYFZNPJNFMILAX-GOSISDBHSA-N 1 2 380.249 3.864 1 0 GHAFLO C[C@]1(C(=O)Nc2cccc3cccnc32)CC[N@@H+]1Cc1cccc2c1OCO2 ZINC000061906823 205184198 /nfs/dbraw/zinc/18/41/98/205184198.db2.gz JLQKFMPLPQIRRV-JOCHJYFZSA-N 1 2 375.428 3.567 3 0 GHAFLO C[C@]1(C(=O)Nc2cccc3cccnc32)CC[N@H+]1Cc1cccc2c1OCO2 ZINC000061906823 205184200 /nfs/dbraw/zinc/18/42/00/205184200.db2.gz JLQKFMPLPQIRRV-JOCHJYFZSA-N 1 2 375.428 3.567 3 0 GHAFLO C[C@@]1(C(=O)Nc2cccc3cccnc32)CC[N@@H+]1Cc1cccc2c1OCO2 ZINC000061906824 205184764 /nfs/dbraw/zinc/18/47/64/205184764.db2.gz JLQKFMPLPQIRRV-QFIPXVFZSA-N 1 2 375.428 3.567 3 0 GHAFLO C[C@@]1(C(=O)Nc2cccc3cccnc32)CC[N@H+]1Cc1cccc2c1OCO2 ZINC000061906824 205184768 /nfs/dbraw/zinc/18/47/68/205184768.db2.gz JLQKFMPLPQIRRV-QFIPXVFZSA-N 1 2 375.428 3.567 3 0 GHAFLO C[N@@H+]1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(F)cc23)C1 ZINC000072177914 205318023 /nfs/dbraw/zinc/31/80/23/205318023.db2.gz PLWYGOBBNUQDGG-UHFFFAOYSA-N 1 2 390.867 3.913 1 0 GHAFLO C[N@H+]1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(F)cc23)C1 ZINC000072177914 205318028 /nfs/dbraw/zinc/31/80/28/205318028.db2.gz PLWYGOBBNUQDGG-UHFFFAOYSA-N 1 2 390.867 3.913 1 0 GHAFLO COc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)c(Cl)c3)c2cc1OC ZINC000038464830 205035682 /nfs/dbraw/zinc/03/56/82/205035682.db2.gz ZWCBMLUUBWYSGZ-UHFFFAOYSA-N 1 2 375.787 3.887 1 0 GHAFLO O=S(=O)(N[C@H]1[C@@H]2CC[C@@]1(c1[nH]cc[nH+]1)CCCC2)c1ccc(Cl)s1 ZINC000040822695 205072858 /nfs/dbraw/zinc/07/28/58/205072858.db2.gz RTNOGOZMJZKLLB-PJODQICGSA-N 1 2 385.942 3.694 1 0 GHAFLO CCCC[NH+]1Cc2cc(OC)c3c(c2-c2c4c(c(OC)cc2C1)OCO4)OCO3 ZINC000084605436 205396078 /nfs/dbraw/zinc/39/60/78/205396078.db2.gz VSQTTZBVVBJTKP-UHFFFAOYSA-N 1 2 399.443 3.944 1 0 GHAFLO COc1cc2[nH+]cc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1OC ZINC000040420533 205065677 /nfs/dbraw/zinc/06/56/77/205065677.db2.gz UMSGSJIQAZSBTJ-UHFFFAOYSA-N 1 2 375.787 3.887 1 0 GHAFLO CC(=O)Nc1ccc([C@H]2[NH2+][C@H](C(=O)Nc3nc4ccccc4s3)CS2)cc1 ZINC000045388889 205096583 /nfs/dbraw/zinc/09/65/83/205096583.db2.gz UFCYFWFBRHUKQS-YJBOKZPZSA-N 1 2 398.513 3.597 1 0 GHAFLO COc1cc(C=Cc2nc(=O)c3c(C)csc3[nH]2)ccc1-n1c[nH+]c(C)c1 ZINC000066251482 205240896 /nfs/dbraw/zinc/24/08/96/205240896.db2.gz LUGNTHCVMDLTQG-FNORWQNLSA-N 1 2 378.457 3.966 1 0 GHAFLO c1cn(-c2ccccc2)c2ncnc(OC3CC[NH+](Cc4cscn4)CC3)c12 ZINC000084615151 205395637 /nfs/dbraw/zinc/39/56/37/205395637.db2.gz QNOMNABFDPYVCD-UHFFFAOYSA-N 1 2 391.500 3.920 1 0 GHAFLO Cc1ccc2c([nH+]1)N(Cc1ccccc1F)C[C@@H](C(=O)NC1CCCCC1)[C@H]2O ZINC000195178813 136202648 /nfs/dbraw/zinc/20/26/48/136202648.db2.gz FXSJUTZQWVZGTH-CTNGQTDRSA-N 1 2 397.494 3.648 1 0 GHAFLO Cc1[nH+]c2c(NCc3c(C)cccc3C)cc(-n3ccccc3=O)cn2c1CO ZINC000040976196 205076418 /nfs/dbraw/zinc/07/64/18/205076418.db2.gz TWPYUBYLSOSBJQ-UHFFFAOYSA-N 1 2 388.471 3.515 1 0 GHAFLO COc1cccc(C[N@@H+]2CC[C@]2(C)C(=O)Nc2cccc3cccnc32)c1F ZINC000061898809 205183514 /nfs/dbraw/zinc/18/35/14/205183514.db2.gz HFLMBXQCWSUPNI-JOCHJYFZSA-N 1 2 379.435 3.986 3 0 GHAFLO COc1cccc(C[N@H+]2CC[C@]2(C)C(=O)Nc2cccc3cccnc32)c1F ZINC000061898809 205183516 /nfs/dbraw/zinc/18/35/16/205183516.db2.gz HFLMBXQCWSUPNI-JOCHJYFZSA-N 1 2 379.435 3.986 3 0 GHAFLO CCc1ccc(C[N@H+](C)Cc2c(C(=O)N3CCCCC3)nc3sccn23)nc1 ZINC000055060550 205140896 /nfs/dbraw/zinc/14/08/96/205140896.db2.gz SYHUJHOJOGHDRO-UHFFFAOYSA-N 1 2 397.548 3.611 1 0 GHAFLO CCc1ccc(C[N@@H+](C)Cc2c(C(=O)N3CCCCC3)nc3sccn23)nc1 ZINC000055060550 205140900 /nfs/dbraw/zinc/14/09/00/205140900.db2.gz SYHUJHOJOGHDRO-UHFFFAOYSA-N 1 2 397.548 3.611 1 0 GHAFLO Cn1c2cc(-n3ccc(-c4ccc(F)cn4)cc3=O)ccc2c2c1C[N@@H+](C)CC2 ZINC000064559238 222074136 /nfs/dbraw/zinc/07/41/36/222074136.db2.gz HCKAAUAUOFIPMF-UHFFFAOYSA-N 1 2 388.446 3.518 1 0 GHAFLO Cn1c2cc(-n3ccc(-c4ccc(F)cn4)cc3=O)ccc2c2c1C[N@H+](C)CC2 ZINC000064559238 222074138 /nfs/dbraw/zinc/07/41/38/222074138.db2.gz HCKAAUAUOFIPMF-UHFFFAOYSA-N 1 2 388.446 3.518 1 0 GHAFLO CC[C@@H]1Nc2[nH+]cnc(N3CCCCC3)c2N(Cc2ccc(Cl)cc2)C1=O ZINC000061959809 535926370 /nfs/dbraw/zinc/92/63/70/535926370.db2.gz UTXGNZJIIDYITL-INIZCTEOSA-N 1 2 385.899 3.858 3 0 GHAFLO CC[C@@H]1Nc2nc[nH+]c(N3CCCCC3)c2N(Cc2ccc(Cl)cc2)C1=O ZINC000061959809 535926373 /nfs/dbraw/zinc/92/63/73/535926373.db2.gz UTXGNZJIIDYITL-INIZCTEOSA-N 1 2 385.899 3.858 3 0 GHAFLO CNC1=[NH+]c2ccc(Cl)cc2C(c2ccccc2F)=N[C@H]1CCC(=O)OC ZINC000013860470 207002571 /nfs/dbraw/zinc/00/25/71/207002571.db2.gz GBLHSUPBJDLBCT-KRWDZBQOSA-N 1 2 387.842 3.901 1 0 GHAFLO CCOC(=O)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027093797 207322669 /nfs/dbraw/zinc/32/26/69/207322669.db2.gz MQIRIXQLZCCHDJ-FQEVSTJZSA-N 1 2 385.895 3.697 1 0 GHAFLO CC(C)c1[nH+]cc(CO)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569384 207345060 /nfs/dbraw/zinc/34/50/60/207345060.db2.gz HOFKVRVYUYRLOR-UHFFFAOYSA-N 1 2 382.304 3.800 1 0 GHAFLO COc1cc(-c2ccc3c(c2)SC(=[NH2+])N2CCCN=C32)cc(OC)c1OC ZINC000095574991 208234162 /nfs/dbraw/zinc/23/41/62/208234162.db2.gz XMHMHDRYLITYLT-UHFFFAOYSA-N 1 2 383.473 3.872 1 0 GHAFLO O=C(c1cn(Cc2c[nH]c[nH+]2)cc1-c1cccc2ccccc21)N1CCOCC1 ZINC000026827632 581101863 /nfs/dbraw/zinc/10/18/63/581101863.db2.gz SQEDCVWGIGZFBX-UHFFFAOYSA-N 1 2 386.455 3.552 1 0 GHAFLO C[C@](O)(c1ccc(Cl)cc1)[C@](O)(Cn1cc[nH+]c1)c1ccc(Cl)cc1 ZINC000026006997 206302608 /nfs/dbraw/zinc/30/26/08/206302608.db2.gz ZDWHKJSIKBFIEN-OALUTQOASA-N 1 2 377.271 3.985 1 0 GHAFLO CCOC(=O)N1CCC(c2[nH+]ccn2Cc2ccccn2)(c2ccccc2)CC1 ZINC000028823760 207349647 /nfs/dbraw/zinc/34/96/47/207349647.db2.gz PHGVYKVBWHVXMK-UHFFFAOYSA-N 1 2 390.487 3.865 1 0 GHAFLO COc1cc(C(=O)N[C@H]2COc3ccc(Cl)cc32)ccc1-n1c[nH+]c(C)c1 ZINC000084587760 208093670 /nfs/dbraw/zinc/09/36/70/208093670.db2.gz NACOKEPGPVIORY-INIZCTEOSA-N 1 2 383.835 3.706 1 0 GHAFLO Cc1c(=O)c2ccc(Cl)cc2[nH]c1-c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000084653413 208096187 /nfs/dbraw/zinc/09/61/87/208096187.db2.gz DCGRFDQYRZOUID-UHFFFAOYSA-N 1 2 398.890 3.868 1 0 GHAFLO Nc1nc(N)c2c(Cl)c(CNc3cccc(Br)c3)ccc2[nH+]1 ZINC000013207352 206294684 /nfs/dbraw/zinc/29/46/84/206294684.db2.gz NUPKLSRKYDKFSL-UHFFFAOYSA-N 1 2 378.661 3.822 1 0 GHAFLO C[C@@](O)(c1ccc(Cl)cc1)[C@@](O)(Cn1cc[nH+]c1)c1ccc(Cl)cc1 ZINC000026006979 207308493 /nfs/dbraw/zinc/30/84/93/207308493.db2.gz ZDWHKJSIKBFIEN-RTBURBONSA-N 1 2 377.271 3.985 1 0 GHAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NCc4ccco4)cc[nH]c3=O)[nH]c21 ZINC000028893869 207350689 /nfs/dbraw/zinc/35/06/89/207350689.db2.gz OMHWQUPAJMLLNA-UHFFFAOYSA-N 1 2 386.415 3.617 1 0 GHAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@H]1c1ccncc1)CCCCC3 ZINC000028968792 207352945 /nfs/dbraw/zinc/35/29/45/207352945.db2.gz OEVGVFJCBVDGJQ-SFHVURJKSA-N 1 2 379.460 3.689 1 0 GHAFLO CC(=O)Nc1nc2ccc(-c3nn(C4CCCC4)c4nc[nH+]c(N)c34)cc2s1 ZINC000095564447 208231986 /nfs/dbraw/zinc/23/19/86/208231986.db2.gz VLJBDXXWPQCWCH-UHFFFAOYSA-N 1 2 393.476 3.759 1 0 GHAFLO COc1cc2[nH+]c(N)nc(Nc3cccc(Br)c3)c2cc1OC ZINC000003815348 206493169 /nfs/dbraw/zinc/49/31/69/206493169.db2.gz WYYHXJFKSMRPCR-UHFFFAOYSA-N 1 2 375.226 3.735 1 0 GHAFLO Cc1[nH+]c2c3c(c(C(=O)N4CCOCC4)cn2c1C)CC[C@@H](c1ccccc1)C3 ZINC000013983761 207007199 /nfs/dbraw/zinc/00/71/99/207007199.db2.gz XDTJZTXSODFRQV-LJQANCHMSA-N 1 2 389.499 3.696 1 0 GHAFLO C[C@H]1CCc2ccccc2N1C(=O)CN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000022941321 207266792 /nfs/dbraw/zinc/26/67/92/207266792.db2.gz UFBREGGYAJBGQB-SFHVURJKSA-N 1 2 397.950 3.826 1 0 GHAFLO C[C@H]1CCc2ccccc2N1C(=O)C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000022941321 207266795 /nfs/dbraw/zinc/26/67/95/207266795.db2.gz UFBREGGYAJBGQB-SFHVURJKSA-N 1 2 397.950 3.826 1 0 GHAFLO O[C@](Cn1cc[nH+]c1)(c1ccc(Br)cc1)c1ccc(F)cc1F ZINC000026848713 207320216 /nfs/dbraw/zinc/32/02/16/207320216.db2.gz CWNRDWMRRVRLQR-QGZVFWFLSA-N 1 2 379.204 3.860 1 0 GHAFLO Nc1nc(N)c2c(Cl)c(CN(C=O)c3ccc(Cl)c(Cl)c3)ccc2[nH+]1 ZINC000029470191 207362640 /nfs/dbraw/zinc/36/26/40/207362640.db2.gz OMOPIHPPJADIRG-UHFFFAOYSA-N 1 2 396.665 3.917 1 0 GHAFLO CC(C)[C@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000059813933 535169309 /nfs/dbraw/zinc/16/93/09/535169309.db2.gz AIMFEWLIPNKZOB-QGZVFWFLSA-N 1 2 376.936 3.601 3 0 GHAFLO C[C@H]1c2[nH]c(=O)n3nc(-c4ccccc4F)nc3c2C[N@H+]1Cc1ccccc1 ZINC000013824506 207001423 /nfs/dbraw/zinc/00/14/23/207001423.db2.gz GRDRLYHKRRCXCP-ZDUSSCGKSA-N 1 2 375.407 3.713 1 0 GHAFLO C[C@H]1c2[nH]c(=O)n3nc(-c4ccccc4F)nc3c2C[N@@H+]1Cc1ccccc1 ZINC000013824506 207001427 /nfs/dbraw/zinc/00/14/27/207001427.db2.gz GRDRLYHKRRCXCP-ZDUSSCGKSA-N 1 2 375.407 3.713 1 0 GHAFLO Fc1cccc(C[N@@H+]2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)c1 ZINC000015779146 207061170 /nfs/dbraw/zinc/06/11/70/207061170.db2.gz XWQTXSXLCDGHFH-UHFFFAOYSA-N 1 2 378.407 3.646 1 0 GHAFLO Fc1cccc(C[N@H+]2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)c1 ZINC000015779146 207061175 /nfs/dbraw/zinc/06/11/75/207061175.db2.gz XWQTXSXLCDGHFH-UHFFFAOYSA-N 1 2 378.407 3.646 1 0 GHAFLO COc1cc(C(=O)N[C@H]2COc3cc(Cl)ccc32)ccc1-n1c[nH+]c(C)c1 ZINC000084619063 208093831 /nfs/dbraw/zinc/09/38/31/208093831.db2.gz SOKHUVBJJLABEJ-INIZCTEOSA-N 1 2 383.835 3.706 1 0 GHAFLO COc1ccc([C@@H]2C[C@@](Cn3cc[nH+]c3)(c3ccc(OC)cc3)N(C)O2)cc1 ZINC000026151310 206301282 /nfs/dbraw/zinc/30/12/82/206301282.db2.gz CNYROMOXLMPVQK-FCHUYYIVSA-N 1 2 379.460 3.804 1 0 GHAFLO CC[N@@H+]1CCc2sc3nc(SC)n(-c4ccc(OC)cc4)c(=O)c3c2C1 ZINC000028948977 207350508 /nfs/dbraw/zinc/35/05/08/207350508.db2.gz GDQIPKXFMSWKAZ-UHFFFAOYSA-N 1 2 387.530 3.556 1 0 GHAFLO CC[N@H+]1CCc2sc3nc(SC)n(-c4ccc(OC)cc4)c(=O)c3c2C1 ZINC000028948977 207350512 /nfs/dbraw/zinc/35/05/12/207350512.db2.gz GDQIPKXFMSWKAZ-UHFFFAOYSA-N 1 2 387.530 3.556 1 0 GHAFLO CCOc1cc2[nH]c(=S)n(C[C@@H]3CCC[N@@H+]3CC)c(=O)c2cc1OCC ZINC000253530891 209043176 /nfs/dbraw/zinc/04/31/76/209043176.db2.gz WTVPHGGNFBZSTL-ZDUSSCGKSA-N 1 2 377.510 3.753 3 0 GHAFLO CCOc1cc2[nH]c(=S)n(C[C@@H]3CCC[N@H+]3CC)c(=O)c2cc1OCC ZINC000253530891 209043179 /nfs/dbraw/zinc/04/31/79/209043179.db2.gz WTVPHGGNFBZSTL-ZDUSSCGKSA-N 1 2 377.510 3.753 3 0 GHAFLO Cc1ccc(C(=O)NCCC2CCCCC2)cc1C(=O)Nc1ccc(N)[nH+]c1 ZINC000045497002 581092859 /nfs/dbraw/zinc/09/28/59/581092859.db2.gz WKRGWNGOAPQILF-UHFFFAOYSA-N 1 2 380.492 3.925 1 0 GHAFLO CCOc1ccc(C(=O)c2c(C)n(CC[NH+]3CCOCC3)c3ccccc32)cc1 ZINC000013820998 206297410 /nfs/dbraw/zinc/29/74/10/206297410.db2.gz VFASDAXIYZCLJJ-UHFFFAOYSA-N 1 2 392.499 3.912 1 0 GHAFLO COc1cc2c(cc1OC)C(C)[N+](=O)[C@@H](c1c(F)c(F)c(F)c(F)c1F)N2 ZINC000028766763 207348773 /nfs/dbraw/zinc/34/87/73/207348773.db2.gz MAJVWWZCNAXENQ-KRWDZBQOSA-N 1 2 388.292 3.843 1 0 GHAFLO CCC[NH+]1Cc2cc(OC)c3c(c2-c2c4c(c(OC)cc2C1)OCO4)OCO3 ZINC000084604353 208093904 /nfs/dbraw/zinc/09/39/04/208093904.db2.gz PMFSJWVSOPDBDX-UHFFFAOYSA-N 1 2 385.416 3.554 1 0 GHAFLO O=C(O)c1cn(CC2CC[NH+](Cc3ccccc3)CC2)c2ccccc2c1=O ZINC000096906830 208327884 /nfs/dbraw/zinc/32/78/84/208327884.db2.gz UKRNJCRAGBOTSN-UHFFFAOYSA-N 1 2 376.456 3.612 1 0 GHAFLO Cc1[nH+]cc(-c2ccnc(Nc3ccc(C(=O)NC4CC4)cc3)n2)n1C(C)C ZINC000040423120 581091422 /nfs/dbraw/zinc/09/14/22/581091422.db2.gz AVBAKIPEZOKYCC-UHFFFAOYSA-N 1 2 376.464 3.865 1 0 GHAFLO COc1ccc(C(=O)c2c(C)n(C[C@@H]3COCC[N@@H+]3C)c3ccccc32)cc1 ZINC000026280483 207312058 /nfs/dbraw/zinc/31/20/58/207312058.db2.gz MEORVQBZSDWCMX-GOSISDBHSA-N 1 2 378.472 3.520 1 0 GHAFLO COc1ccc(C(=O)c2c(C)n(C[C@@H]3COCC[N@H+]3C)c3ccccc32)cc1 ZINC000026280483 207312064 /nfs/dbraw/zinc/31/20/64/207312064.db2.gz MEORVQBZSDWCMX-GOSISDBHSA-N 1 2 378.472 3.520 1 0 GHAFLO COc1cc(C(=O)N[C@H]2COc3c2cccc3Cl)ccc1-n1c[nH+]c(C)c1 ZINC000084619065 208092712 /nfs/dbraw/zinc/09/27/12/208092712.db2.gz SONUXIYFBHYTSB-INIZCTEOSA-N 1 2 383.835 3.706 1 0 GHAFLO CS(=O)(=O)c1ccc(-n2c[nH+]cc2-c2ccc(Br)cc2)cc1 ZINC000053298392 222009587 /nfs/dbraw/zinc/00/95/87/222009587.db2.gz XOFTVEWCXLSUBC-UHFFFAOYSA-N 1 2 377.263 3.705 1 0 GHAFLO COCCNC(=O)c1cn2c(C)c(C)[nH+]c2c2c1CC[C@@H](c1ccccc1)C2 ZINC000013983755 207005527 /nfs/dbraw/zinc/00/55/27/207005527.db2.gz KBKZZAJJIHSSAB-GOSISDBHSA-N 1 2 377.488 3.600 1 0 GHAFLO O=C(NCC[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)c1cncs1 ZINC000019795058 207162696 /nfs/dbraw/zinc/16/26/96/207162696.db2.gz UEMFTFMXFTZXPT-IBGZPJMESA-N 1 2 397.475 3.648 1 0 GHAFLO O=C(NCC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)c1cncs1 ZINC000019795058 207162699 /nfs/dbraw/zinc/16/26/99/207162699.db2.gz UEMFTFMXFTZXPT-IBGZPJMESA-N 1 2 397.475 3.648 1 0 GHAFLO Nc1nc(N)c2c(Cl)c(NC(=O)Cc3cccc(C(F)(F)F)c3)ccc2[nH+]1 ZINC000025969814 207307636 /nfs/dbraw/zinc/30/76/36/207307636.db2.gz KHVPEHRXPMOLTO-UHFFFAOYSA-N 1 2 395.772 3.648 1 0 GHAFLO Cc1ccc2[nH]c(=O)n(C3CC[NH+](Cc4cc5c(cc4Cl)OCO5)CC3)c2c1 ZINC000013864302 207003049 /nfs/dbraw/zinc/00/30/49/207003049.db2.gz PAJSQNJPMJTKTN-UHFFFAOYSA-N 1 2 399.878 3.857 1 0 GHAFLO CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(-n2cc[nH+]c2)c1 ZINC000013833147 207001993 /nfs/dbraw/zinc/00/19/93/207001993.db2.gz YUJMKVAXAQYVMU-UHFFFAOYSA-N 1 2 393.443 3.905 1 0 GHAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@@H]1c1ccccc1OC)CCCC3 ZINC000013837595 207002747 /nfs/dbraw/zinc/00/27/47/207002747.db2.gz IJVLAVGYKXWNCB-LJQANCHMSA-N 1 2 394.471 3.913 1 0 GHAFLO COCCNC(=O)c1cn2c(C)c(C)[nH+]c2c2c1CC[C@H](c1ccccc1)C2 ZINC000013999289 207008421 /nfs/dbraw/zinc/00/84/21/207008421.db2.gz KBKZZAJJIHSSAB-SFHVURJKSA-N 1 2 377.488 3.600 1 0 GHAFLO O=S(=O)(N[C@@H]1[C@H]2CC[C@]1(c1[nH]cc[nH+]1)CCCC2)c1ccc(Cl)s1 ZINC000029129067 207355803 /nfs/dbraw/zinc/35/58/03/207355803.db2.gz RTNOGOZMJZKLLB-DJSGYFEHSA-N 1 2 385.942 3.694 1 0 GHAFLO Cc1[nH+]c2c3c(c(C(=O)N4CCOCC4)cn2c1C)CC[C@H](c1ccccc1)C3 ZINC000013983758 207006989 /nfs/dbraw/zinc/00/69/89/207006989.db2.gz XDTJZTXSODFRQV-IBGZPJMESA-N 1 2 389.499 3.696 1 0 GHAFLO CC(=O)c1ccc(C(=O)N[C@H]2CCC[N@H+](Cc3ccc(Cl)cc3)C2)s1 ZINC000015075829 207045917 /nfs/dbraw/zinc/04/59/17/207045917.db2.gz SWENERJSEKPHBF-INIZCTEOSA-N 1 2 376.909 3.999 3 0 GHAFLO CC(=O)c1ccc(C(=O)N[C@H]2CCC[N@@H+](Cc3ccc(Cl)cc3)C2)s1 ZINC000015075829 207045920 /nfs/dbraw/zinc/04/59/20/207045920.db2.gz SWENERJSEKPHBF-INIZCTEOSA-N 1 2 376.909 3.999 3 0 GHAFLO COc1cc2c(cc1O)[C@H]1CCc3cc(OC)c(OC)c(OC)c3[C@@H](C2)[N@@H+]1C ZINC000084652962 208096306 /nfs/dbraw/zinc/09/63/06/208096306.db2.gz YSWCCSPBYPSJOV-HZPDHXFCSA-N 1 2 385.460 3.643 1 0 GHAFLO COc1cc2c(cc1O)[C@H]1CCc3cc(OC)c(OC)c(OC)c3[C@@H](C2)[N@H+]1C ZINC000084652962 208096312 /nfs/dbraw/zinc/09/63/12/208096312.db2.gz YSWCCSPBYPSJOV-HZPDHXFCSA-N 1 2 385.460 3.643 1 0 GHAFLO O[C@](Cn1cc[nH+]c1)(c1cccc(Br)c1)c1ccc(F)cc1F ZINC000026940823 207321075 /nfs/dbraw/zinc/32/10/75/207321075.db2.gz IVTBRZFDGTULIF-QGZVFWFLSA-N 1 2 379.204 3.860 1 0 GHAFLO COc1cc[nH+]cc1NC(=O)c1ccnc2[nH]c(-c3cccc(Cl)c3)nc21 ZINC000084652575 208096391 /nfs/dbraw/zinc/09/63/91/208096391.db2.gz INWNNIGJNOJZRV-UHFFFAOYSA-N 1 2 379.807 3.934 1 0 GHAFLO CC(C)[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000059813931 136155831 /nfs/dbraw/zinc/15/58/31/136155831.db2.gz AIMFEWLIPNKZOB-KRWDZBQOSA-N 1 2 376.936 3.601 3 0 GHAFLO CCCCn1nnnc1[C@@H](c1ccccc1)[NH+]1CCN(c2ccc(C)cc2)CC1 ZINC000095568360 535183563 /nfs/dbraw/zinc/18/35/63/535183563.db2.gz KTPRUGZPTAIKJT-JOCHJYFZSA-N 1 2 390.535 3.693 3 0 GHAFLO Cc1cccc(Cl)c1Nc1nc2ccc(N3CC[C@H](O)C3)nc2n2c[nH+]cc12 ZINC000013582062 581091974 /nfs/dbraw/zinc/09/19/74/581091974.db2.gz HAQFEVNHDLLLPV-ZDUSSCGKSA-N 1 2 394.866 3.554 1 0 GHAFLO O=C(C1CC1)N1CC[NH+]([C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072186445 211083936 /nfs/dbraw/zinc/08/39/36/211083936.db2.gz TWNBIFROENXQMY-LJQANCHMSA-N 1 2 389.421 3.744 1 0 GHAFLO COC(=O)C1CC[NH+](Cc2coc(-c3ccc(OC(F)(F)F)cc3)n2)CC1 ZINC000072140811 211074273 /nfs/dbraw/zinc/07/42/73/211074273.db2.gz FTCKPBVIZZGBEE-UHFFFAOYSA-N 1 2 384.354 3.625 1 0 GHAFLO CC(C)C[C@H]1Nc2[nH+]cnc(N3CCCCC3)c2N(Cc2ccccc2)C1=O ZINC000036382382 210724009 /nfs/dbraw/zinc/72/40/09/210724009.db2.gz NLZMBYLKAFVWPB-GOSISDBHSA-N 1 2 379.508 3.840 3 0 GHAFLO CC(C)C[C@H]1Nc2nc[nH+]c(N3CCCCC3)c2N(Cc2ccccc2)C1=O ZINC000036382382 210724010 /nfs/dbraw/zinc/72/40/10/210724010.db2.gz NLZMBYLKAFVWPB-GOSISDBHSA-N 1 2 379.508 3.840 3 0 GHAFLO O=c1c2ccccc2c(-c2cccc(C(F)(F)F)c2)nn1CCn1cc[nH+]c1 ZINC000013600487 210070022 /nfs/dbraw/zinc/07/00/22/210070022.db2.gz CCBBJJPOZAMCNI-UHFFFAOYSA-N 1 2 384.361 3.979 1 0 GHAFLO COc1cc(C(=O)N[C@@H]2COc3cccc(Cl)c32)ccc1-n1c[nH+]c(C)c1 ZINC000084634460 211172645 /nfs/dbraw/zinc/17/26/45/211172645.db2.gz IZHHTPLUEWGDDL-OAHLLOKOSA-N 1 2 383.835 3.706 1 0 GHAFLO Clc1ccc2c(c1)COCc1nnc(C3CCN(c4cccc[nH+]4)CC3)n1-2 ZINC000072123100 211071875 /nfs/dbraw/zinc/07/18/75/211071875.db2.gz AQPGHFQMSUAWHT-UHFFFAOYSA-N 1 2 381.867 3.730 1 0 GHAFLO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=S)N3CCCC[C@H]3C)cc12 ZINC000004969795 136194497 /nfs/dbraw/zinc/19/44/97/136194497.db2.gz POSFNCTYWHGORE-MRXNPFEDSA-N 1 2 384.549 3.951 3 0 GHAFLO Cc1ccc2c([nH+]1)N(Cc1ccccc1)C[C@@H](C(=O)NC1CCCCC1)[C@H]2O ZINC000195267172 136202689 /nfs/dbraw/zinc/20/26/89/136202689.db2.gz WVCDDLORMKFNDV-RTWAWAEBSA-N 1 2 379.504 3.509 1 0 GHAFLO Cc1c(CO)[nH+]c2c(NCc3c(C)cccc3C)cc(-n3ccccc3=O)cn12 ZINC000040976851 221936653 /nfs/dbraw/zinc/93/66/53/221936653.db2.gz VWDYNTDMLRLDHF-UHFFFAOYSA-N 1 2 388.471 3.515 1 0 GHAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@H]1c1ccccc1OC)CCC3 ZINC000013837592 210093403 /nfs/dbraw/zinc/09/34/03/210093403.db2.gz HFZKPMATXQMMMA-SFHVURJKSA-N 1 2 380.444 3.523 1 0 GHAFLO CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4cccc[nH+]4)CC3)CC2)cc1 ZINC000071341838 211047294 /nfs/dbraw/zinc/04/72/94/211047294.db2.gz DHWMMRYZGBZJHY-UHFFFAOYSA-N 1 2 399.560 3.618 1 0 GHAFLO COc1cc(OC)cc(-c2cc3c[nH+]c(N)cc3nc2NC(=O)NC(C)(C)C)c1 ZINC000021289462 210379986 /nfs/dbraw/zinc/37/99/86/210379986.db2.gz MCZADMNBTWSHHB-UHFFFAOYSA-N 1 2 395.463 3.816 1 0 GHAFLO CC[C@@H](COC)Nc1cc(C)nc2c(-c3c[nH+]c(N(C)C)cc3C)c(C)nn21 ZINC000013583144 210070237 /nfs/dbraw/zinc/07/02/37/210070237.db2.gz VBTQWXMQOWUBAX-INIZCTEOSA-N 1 2 382.512 3.619 1 0 GHAFLO COC1CCC2(Cc3ccc(-c4cncnc4)cc3[C@@]23C=C(F)C(=[NH2+])N3)CC1 ZINC000096916937 211351436 /nfs/dbraw/zinc/35/14/36/211351436.db2.gz XCPNTAGKJZPLCP-IVXJCAOYSA-N 1 2 378.451 3.904 1 0 GHAFLO Cc1c(=O)c2cc(Cl)ccc2[nH]c1-c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000084653412 211173334 /nfs/dbraw/zinc/17/33/34/211173334.db2.gz XHYDRVKYVMAERX-UHFFFAOYSA-N 1 2 398.890 3.868 1 0 GHAFLO CC[C@H]1Nc2[nH+]cnc(N3CCCCC3)c2N(Cc2ccc(Cl)cc2)C1=O ZINC000061959807 136156207 /nfs/dbraw/zinc/15/62/07/136156207.db2.gz UTXGNZJIIDYITL-MRXNPFEDSA-N 1 2 385.899 3.858 3 0 GHAFLO CC[C@H]1Nc2nc[nH+]c(N3CCCCC3)c2N(Cc2ccc(Cl)cc2)C1=O ZINC000061959807 136156208 /nfs/dbraw/zinc/15/62/08/136156208.db2.gz UTXGNZJIIDYITL-MRXNPFEDSA-N 1 2 385.899 3.858 3 0 GHAFLO Cn1c[nH+]cc1-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1 ZINC000043020868 581098760 /nfs/dbraw/zinc/09/87/60/581098760.db2.gz YAAQLVDLWFOXTP-UHFFFAOYSA-N 1 2 381.379 3.845 1 0 GHAFLO C[C@@H](O[C@H]1CCC[N@H+](Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1ccccc1 ZINC000096901655 211350266 /nfs/dbraw/zinc/35/02/66/211350266.db2.gz UZNPNDSNOQSVTD-PBEJRMEISA-N 1 2 378.476 3.994 1 0 GHAFLO C[C@@H](O[C@H]1CCC[N@@H+](Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1ccccc1 ZINC000096901655 211350270 /nfs/dbraw/zinc/35/02/70/211350270.db2.gz UZNPNDSNOQSVTD-PBEJRMEISA-N 1 2 378.476 3.994 1 0 GHAFLO O=C1N[C@](c2ccc(Cl)cc2)(C2CC2)C(=O)N1C[N@@H+]1CCc2ccccc2C1 ZINC000072125961 211070865 /nfs/dbraw/zinc/07/08/65/211070865.db2.gz GGMDYTQUPZSKPZ-QFIPXVFZSA-N 1 2 395.890 3.513 1 0 GHAFLO O=C1N[C@](c2ccc(Cl)cc2)(C2CC2)C(=O)N1C[N@H+]1CCc2ccccc2C1 ZINC000072125961 211070869 /nfs/dbraw/zinc/07/08/69/211070869.db2.gz GGMDYTQUPZSKPZ-QFIPXVFZSA-N 1 2 395.890 3.513 1 0 GHAFLO CCCn1ccc2cc(-c3ccc(N4CCOCC4)[nH+]c3)cc(Cl)c2c1=O ZINC000066077730 136164297 /nfs/dbraw/zinc/16/42/97/136164297.db2.gz ACSHXOLSUYKZPQ-UHFFFAOYSA-N 1 2 383.879 3.964 1 0 GHAFLO CS(=O)(=O)c1ccc(-c2c[nH+]c(N)c(-c3ccc(-n4cccn4)cc3)c2)cc1 ZINC000084712004 211174392 /nfs/dbraw/zinc/17/43/92/211174392.db2.gz XDLRIGFEAQZOOK-UHFFFAOYSA-N 1 2 390.468 3.587 1 0 GHAFLO COc1ccc2nccc([C@H](c3nnnn3C(C)(C)C)[NH+]3CCCCC3)c2c1 ZINC000084671800 211172684 /nfs/dbraw/zinc/17/26/84/211172684.db2.gz OKVBRNZRFUMIDQ-LJQANCHMSA-N 1 2 380.496 3.560 1 0 GHAFLO Cc1cc(C)nc(NC(=S)N2CCN(c3cc4ccccc4c[nH+]3)CC2)c1 ZINC000095568842 136182133 /nfs/dbraw/zinc/18/21/33/136182133.db2.gz PLEHOFPBCLFYAH-UHFFFAOYSA-N 1 2 377.517 3.766 1 0 GHAFLO Fc1ccc(C[N@@H+]2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)cc1 ZINC000015779237 210168859 /nfs/dbraw/zinc/16/88/59/210168859.db2.gz VOCQHBKZXDCDKQ-UHFFFAOYSA-N 1 2 392.434 3.689 1 0 GHAFLO Fc1ccc(C[N@H+]2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)cc1 ZINC000015779237 210168864 /nfs/dbraw/zinc/16/88/64/210168864.db2.gz VOCQHBKZXDCDKQ-UHFFFAOYSA-N 1 2 392.434 3.689 1 0 GHAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@H]1c1ccc(OC)cc1)CCCC3 ZINC000013837582 210094143 /nfs/dbraw/zinc/09/41/43/210094143.db2.gz NJPVUJVNAWTZJX-IBGZPJMESA-N 1 2 394.471 3.913 1 0 GHAFLO Cc1cc2nc(-c3cscn3)n(-c3ccc4c(N)nc(N)[nH+]c4c3)c2cc1C ZINC000098208038 211379866 /nfs/dbraw/zinc/37/98/66/211379866.db2.gz LTVJIDPPWFXVJV-UHFFFAOYSA-N 1 2 387.472 3.873 1 0 in-vitro GHAFLO Clc1ccc2c(c1)-n1c(nnc1C1CCN(c3cccc[nH+]3)CC1)COC2 ZINC000072123510 211070761 /nfs/dbraw/zinc/07/07/61/211070761.db2.gz XBTIZEVGBVKGFT-UHFFFAOYSA-N 1 2 381.867 3.730 1 0 GHAFLO Cc1cccc(Cl)c1Nc1nc2ccc(N3CCOCC3)nc2n2c[nH+]cc12 ZINC000013582041 210068803 /nfs/dbraw/zinc/06/88/03/210068803.db2.gz DJXLBUYCYJCWHY-UHFFFAOYSA-N 1 2 394.866 3.820 1 0 GHAFLO Clc1ccc(-c2nc(C[NH+]3CCN(c4ncccn4)CC3)co2)c(Cl)c1 ZINC000072184118 136167501 /nfs/dbraw/zinc/16/75/01/136167501.db2.gz CPQOPINYGJRKAK-UHFFFAOYSA-N 1 2 390.274 3.761 1 0 GHAFLO COc1ccc(C(=O)c2c(C)n(CC[NH+]3CCOCC3)c3cc(C)ccc32)cc1 ZINC000013742507 210087448 /nfs/dbraw/zinc/08/74/48/210087448.db2.gz ZZZYPDPSUIAZGL-UHFFFAOYSA-N 1 2 392.499 3.830 1 0 GHAFLO O=C1c2ccccc2N(O)[C@@]1(c1ccccc1)[C@@H]1CCCC=C1[NH+]1CCOCC1 ZINC000005843313 209618341 /nfs/dbraw/zinc/61/83/41/209618341.db2.gz DTQWPAJNCXFQHJ-YKSBVNFPSA-N 1 2 390.483 3.990 1 0 GHAFLO CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3[nH]cc[nH+]3)ccc1-2 ZINC000096269661 211328927 /nfs/dbraw/zinc/32/89/27/211328927.db2.gz DYIDODGTFZZZOS-UHFFFAOYSA-N 1 2 378.461 3.975 1 0 GHAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@H]1c1ccccc1OC)CCCC3 ZINC000013837597 210093761 /nfs/dbraw/zinc/09/37/61/210093761.db2.gz IJVLAVGYKXWNCB-IBGZPJMESA-N 1 2 394.471 3.913 1 0 GHAFLO [NH2+]=C1N[C@@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21 ZINC000095578171 211278110 /nfs/dbraw/zinc/27/81/10/211278110.db2.gz JTYGZAPMRYLRCN-QHCPKHFHSA-N 1 2 381.414 3.689 1 0 GHAFLO O=c1nc2ccccc2c2[nH]c(C[NH+]3CCN(c4ccccc4Cl)CC3)cn21 ZINC000100807417 136189372 /nfs/dbraw/zinc/18/93/72/136189372.db2.gz KCVHAIFLJARPKW-UHFFFAOYSA-N 1 2 393.878 3.564 1 0 GHAFLO Fc1ccccc1C[N@@H+]1CCc2nc(Nc3ccc4c(c3)OCCO4)ncc2C1 ZINC000015779221 210169829 /nfs/dbraw/zinc/16/98/29/210169829.db2.gz HFWDWMYQYZNANE-UHFFFAOYSA-N 1 2 392.434 3.689 1 0 GHAFLO Fc1ccccc1C[N@H+]1CCc2nc(Nc3ccc4c(c3)OCCO4)ncc2C1 ZINC000015779221 210169832 /nfs/dbraw/zinc/16/98/32/210169832.db2.gz HFWDWMYQYZNANE-UHFFFAOYSA-N 1 2 392.434 3.689 1 0 GHAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@@H]1c1ccccc1OC)CCC3 ZINC000013837590 210094481 /nfs/dbraw/zinc/09/44/81/210094481.db2.gz HFZKPMATXQMMMA-GOSISDBHSA-N 1 2 380.444 3.523 1 0 GHAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@H]1c1cccc(OC)c1)CCC3 ZINC000013837606 210093493 /nfs/dbraw/zinc/09/34/93/210093493.db2.gz CELUBGDHQLHVFE-SFHVURJKSA-N 1 2 380.444 3.523 1 0 GHAFLO COc1cc(C(=O)c2c3ccccc3[nH]c2-n2cc[nH+]c2)cc(OC)c1OC ZINC000095597563 211281991 /nfs/dbraw/zinc/28/19/91/211281991.db2.gz BGLXHFRSYGZHOZ-UHFFFAOYSA-N 1 2 377.400 3.610 1 0 GHAFLO O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000095557783 211277166 /nfs/dbraw/zinc/27/71/66/211277166.db2.gz GYYJOGKYMRDFFT-UYRXBGFRSA-N 1 2 384.863 3.544 1 0 GHAFLO COc1ccc(NC(=O)N[C@@H]2CC[N@H+](C)[C@@H](c3nc4ccccc4[nH]3)C2)cc1 ZINC000084704317 211174190 /nfs/dbraw/zinc/17/41/90/211174190.db2.gz WAMGMBQXLMDUCU-DNVCBOLYSA-N 1 2 379.464 3.529 1 0 GHAFLO COc1ccc(NC(=O)N[C@@H]2CC[N@@H+](C)[C@@H](c3nc4ccccc4[nH]3)C2)cc1 ZINC000084704317 211174192 /nfs/dbraw/zinc/17/41/92/211174192.db2.gz WAMGMBQXLMDUCU-DNVCBOLYSA-N 1 2 379.464 3.529 1 0 GHAFLO O=C1c2cccc3c(Br)ccc(c32)C(=O)N1CCCCn1cc[nH+]c1 ZINC000072110022 211069984 /nfs/dbraw/zinc/06/99/84/211069984.db2.gz UVFCZEQBYKVKAY-UHFFFAOYSA-N 1 2 398.260 3.875 1 0 GHAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@H]1c1cccc(OC)c1)CCCC3 ZINC000013837611 210094413 /nfs/dbraw/zinc/09/44/13/210094413.db2.gz TZRRDDHROFLVMK-IBGZPJMESA-N 1 2 394.471 3.913 1 0 GHAFLO O=C(Nc1ccc(N2CC[NH2+]CC2=O)cc1)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000084616900 136175022 /nfs/dbraw/zinc/17/50/22/136175022.db2.gz YVHSGWHHBUBSBO-UHFFFAOYSA-N 1 2 395.846 3.789 1 0 GHAFLO CCc1[nH+]c2ccccc2n1[C@@H]1CCN(C(=O)c2nc3cc(OC)ccc3[nH]2)C1 ZINC000014976968 210138330 /nfs/dbraw/zinc/13/83/30/210138330.db2.gz VTSVIVIZRMTHNK-CQSZACIVSA-N 1 2 389.459 3.571 1 0 GHAFLO O=Cc1cc2cc(C3=C[NH+]4CCC3CC4)oc2c(I)c1 ZINC000013757459 210088339 /nfs/dbraw/zinc/08/83/39/210088339.db2.gz HPXSCBIGYJMQQH-UHFFFAOYSA-N 1 2 379.197 3.916 1 0 GHAFLO COc1cc(C(=O)N[C@@H]2COc3cc(Cl)ccc32)ccc1-n1c[nH+]c(C)c1 ZINC000084619061 211171659 /nfs/dbraw/zinc/17/16/59/211171659.db2.gz SOKHUVBJJLABEJ-MRXNPFEDSA-N 1 2 383.835 3.706 1 0 GHAFLO O=S(=O)(c1ccccc1)C1(CCC[NH+]2CCN(c3ccccc3)CC2)CCC1 ZINC000028571511 212157977 /nfs/dbraw/zinc/15/79/77/212157977.db2.gz MUBDCWIYWTUMEO-UHFFFAOYSA-N 1 2 398.572 3.985 1 0 GHAFLO O=C(NCC[N@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)c1cncs1 ZINC000011910028 221136520 /nfs/dbraw/zinc/13/65/20/221136520.db2.gz QVDJTJVDQLMOTC-KRWDZBQOSA-N 1 2 385.514 3.570 1 0 GHAFLO O=C(NCC[N@@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)c1cncs1 ZINC000011910028 221136523 /nfs/dbraw/zinc/13/65/23/221136523.db2.gz QVDJTJVDQLMOTC-KRWDZBQOSA-N 1 2 385.514 3.570 1 0 GHAFLO O=C1CC2(CCCC2)CCN1CC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000013560180 221272859 /nfs/dbraw/zinc/27/28/59/221272859.db2.gz BYHQOSOPNSLUAD-UHFFFAOYSA-N 1 2 375.944 3.645 1 0 GHAFLO COc1ccc(C(=O)c2c(C)n(CC[N@@H+]3CCOC[C@@H]3C)c3ccccc32)cc1 ZINC000013742532 221287471 /nfs/dbraw/zinc/28/74/71/221287471.db2.gz XCNBUFRXWGLDCX-KRWDZBQOSA-N 1 2 392.499 3.910 1 0 GHAFLO COc1ccc(C(=O)c2c(C)n(CC[N@H+]3CCOC[C@@H]3C)c3ccccc32)cc1 ZINC000013742532 221287472 /nfs/dbraw/zinc/28/74/72/221287472.db2.gz XCNBUFRXWGLDCX-KRWDZBQOSA-N 1 2 392.499 3.910 1 0 GHAFLO CS(=O)(=O)c1ccc(-c2c[nH+]cn2-c2ccc(Br)cc2)cc1 ZINC000053297684 222010113 /nfs/dbraw/zinc/01/01/13/222010113.db2.gz KBPJYNOYWPSPLL-UHFFFAOYSA-N 1 2 377.263 3.705 1 0 GHAFLO COc1ccc(COC[C@H](Cn2cc[nH+]c2)OCc2ccc(OC)cc2)cc1 ZINC000005115760 212146625 /nfs/dbraw/zinc/14/66/25/212146625.db2.gz ZLIIQVXHJXBQEO-QFIPXVFZSA-N 1 2 382.460 3.703 1 0 GHAFLO CC[NH+]1CCN(c2cc3[nH]c(C(=O)[C@@]4(C)CC[C@@](C)(O)CC4)nc3cc2C)CC1 ZINC000101790837 136189973 /nfs/dbraw/zinc/18/99/73/136189973.db2.gz VFJSIUCAFBFZLS-YHBQERECSA-N 1 2 398.551 3.527 1 0 GHAFLO CCOc1cc[nH+]cc1NC(=O)c1ccnc2[nH]c(-c3ccc(F)cc3)nc21 ZINC000084668647 222320202 /nfs/dbraw/zinc/32/02/02/222320202.db2.gz KONUVNNRPCDKBD-UHFFFAOYSA-N 1 2 377.379 3.810 1 0 GHAFLO COc1ccccc1C(=O)c1c(C)n(CC[NH+]2CCOCC2)c2ccccc21 ZINC000013742503 212149358 /nfs/dbraw/zinc/14/93/58/212149358.db2.gz VBIWOMKMKKGIHH-UHFFFAOYSA-N 1 2 378.472 3.522 1 0 GHAFLO COc1ccc(COC[C@@H](Cn2cc[nH+]c2)OCc2ccc(OC)cc2)cc1 ZINC000000596723 212143192 /nfs/dbraw/zinc/14/31/92/212143192.db2.gz ZLIIQVXHJXBQEO-JOCHJYFZSA-N 1 2 382.460 3.703 1 0 GHAFLO CC(=O)Nc1ccccc1Nc1ccc(C(=O)c2c(F)cccc2F)c(N)[nH+]1 ZINC000014945639 221318677 /nfs/dbraw/zinc/31/86/77/221318677.db2.gz YGGYRUQXYWATOD-UHFFFAOYSA-N 1 2 382.370 3.875 1 0 GHAFLO COc1cc(C(=O)N[C@H]2COc3cccc(Cl)c32)ccc1-n1c[nH+]c(C)c1 ZINC000084634462 222318142 /nfs/dbraw/zinc/31/81/42/222318142.db2.gz IZHHTPLUEWGDDL-HNNXBMFYSA-N 1 2 383.835 3.706 1 0 GHAFLO CCn1c2cccnc2n(-c2ccc(N3CCn4c5ccccc5[nH+]c43)cc2)c1=O ZINC000095572828 222356325 /nfs/dbraw/zinc/35/63/25/222356325.db2.gz CXZVGMSIVNXGER-UHFFFAOYSA-N 1 2 396.454 3.709 1 0 GHAFLO COc1ccc2nccc([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCCCC3)c2c1 ZINC000084671801 222320233 /nfs/dbraw/zinc/32/02/33/222320233.db2.gz OKVBRNZRFUMIDQ-IBGZPJMESA-N 1 2 380.496 3.560 1 0 GHAFLO O=C(NC1CC[NH+]([C@@H](c2cccnc2)c2ccc(Cl)cc2F)CC1)C1CC1 ZINC000072103154 222205205 /nfs/dbraw/zinc/20/52/05/222205205.db2.gz PXUBVGLRPJSVPE-FQEVSTJZSA-N 1 2 387.886 3.954 1 0 GHAFLO CS(=O)(=O)c1ccc(-c2c[nH+]c(N)c(-c3ccnc(C(F)(F)F)c3)c2)cc1 ZINC000084725682 222321640 /nfs/dbraw/zinc/32/16/40/222321640.db2.gz IEJRGOMPDLFNEO-UHFFFAOYSA-N 1 2 393.390 3.815 1 0 GHAFLO O=C1c2ccccc2N(O)[C@]1(c1ccccc1)[C@@H]1CCCC=C1[NH+]1CCOCC1 ZINC000001633318 212252828 /nfs/dbraw/zinc/25/28/28/212252828.db2.gz DTQWPAJNCXFQHJ-HYBUGGRVSA-N 1 2 390.483 3.990 1 0 GHAFLO CC(=O)N1CC[NH+](Cc2ccnc(Nc3ncc(-c4ccccc4)s3)c2)CC1 ZINC000013586290 221275636 /nfs/dbraw/zinc/27/56/36/221275636.db2.gz FQJJCPJSVFSADI-UHFFFAOYSA-N 1 2 393.516 3.613 1 0 GHAFLO CC(C)C[C@H]1n2c[nH+]cc2CN(C2(c3ccc(Cl)cc3)CC2)S1(=O)=O ZINC000058506757 222053482 /nfs/dbraw/zinc/05/34/82/222053482.db2.gz RRWFXLNFEFJMRB-KRWDZBQOSA-N 1 2 379.913 3.916 1 0 GHAFLO CNc1nc(NCc2ccc(NC(=O)c3ccncc3)cc2)c2ccccc2[nH+]1 ZINC000084618980 222317583 /nfs/dbraw/zinc/31/75/83/222317583.db2.gz QKSCWIQFUWFIOY-UHFFFAOYSA-N 1 2 384.443 3.931 1 0 GHAFLO CCc1cccc(CC)c1Nc1[nH]c2ccc3c(c2[nH+]1)C(=O)NC(=O)C3(C)C ZINC000013475186 221269412 /nfs/dbraw/zinc/26/94/12/221269412.db2.gz APIWFJGMTYDZBT-UHFFFAOYSA-N 1 2 376.460 3.979 1 0 GHAFLO COc1ccc(C(=O)c2c(C)n(CC[NH+]3CCOCC3)c3c2cccc3F)cc1 ZINC000013742512 221286325 /nfs/dbraw/zinc/28/63/25/221286325.db2.gz OTGOWJVUHCAESM-UHFFFAOYSA-N 1 2 396.462 3.661 1 0 GHAFLO C[C@]1(C(=O)Nc2cnc3ccccc3c2)CC[N@@H+]1Cc1ccc2c(c1)OCCO2 ZINC000061895630 222063278 /nfs/dbraw/zinc/06/32/78/222063278.db2.gz ZTRDCRUMSGQMDQ-HSZRJFAPSA-N 1 2 389.455 3.609 3 0 GHAFLO C[C@]1(C(=O)Nc2cnc3ccccc3c2)CC[N@H+]1Cc1ccc2c(c1)OCCO2 ZINC000061895630 222063280 /nfs/dbraw/zinc/06/32/80/222063280.db2.gz ZTRDCRUMSGQMDQ-HSZRJFAPSA-N 1 2 389.455 3.609 3 0 GHAFLO O=S1(=O)c2ccccc2CCC12CC[NH+](CCc1ccc(F)cc1F)CC2 ZINC000013472070 221269038 /nfs/dbraw/zinc/26/90/38/221269038.db2.gz MWKPULBVVRSUJC-UHFFFAOYSA-N 1 2 391.483 3.762 1 0 GHAFLO COc1ccc(C(=O)c2c(C)n(CC[N@@H+]3CCO[C@H](C)C3)c3ccccc32)cc1 ZINC000013742531 221287231 /nfs/dbraw/zinc/28/72/31/221287231.db2.gz DVZHRZUVKNZRGD-QGZVFWFLSA-N 1 2 392.499 3.910 1 0 GHAFLO COc1ccc(C(=O)c2c(C)n(CC[N@H+]3CCO[C@H](C)C3)c3ccccc32)cc1 ZINC000013742531 221287235 /nfs/dbraw/zinc/28/72/35/221287235.db2.gz DVZHRZUVKNZRGD-QGZVFWFLSA-N 1 2 392.499 3.910 1 0 GHAFLO COc1ccc(C(=O)c2c(C)n(CC[NH+]3CCOCC3)c3cccc(C)c32)cc1 ZINC000013742505 221287302 /nfs/dbraw/zinc/28/73/02/221287302.db2.gz HBUYSSLHHINVDP-UHFFFAOYSA-N 1 2 392.499 3.830 1 0 GHAFLO COCCOc1cc2[nH+]ncc(Nc3cc(O)c(Cl)cc3F)c2cc1OC ZINC000001895417 212258367 /nfs/dbraw/zinc/25/83/67/212258367.db2.gz JDPAKZCGVWMFFH-UHFFFAOYSA-N 1 2 393.802 3.905 1 0 GHAFLO O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCC[NH2+]3)c2c1)c1ccc(F)cc1F ZINC000013607646 221276514 /nfs/dbraw/zinc/27/65/14/221276514.db2.gz HVHSZVFAMQRUIS-CQSZACIVSA-N 1 2 391.443 3.541 1 0 GHAFLO [O-][n+]1ccc(C[NH+]2CCC(=C3c4ccccc4CCc4cccnc43)CC2)cc1 ZINC000011495135 221116002 /nfs/dbraw/zinc/11/60/02/221116002.db2.gz YSZYBNMWFQQCAK-UHFFFAOYSA-N 1 2 383.495 3.912 1 0 GHAFLO O=S(=O)(c1ccc(F)cc1)C1CC[NH+](CCc2ccc(F)cc2F)CC1 ZINC000013472089 221268919 /nfs/dbraw/zinc/26/89/19/221268919.db2.gz RFHWREWMZPGWCN-UHFFFAOYSA-N 1 2 383.435 3.585 1 0 GHAFLO COC(C)(C)C[C@H]1n2c[nH+]cc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O ZINC000062224249 222066084 /nfs/dbraw/zinc/06/60/84/222066084.db2.gz GHGFTZSRECGLSO-GUYCJALGSA-N 1 2 397.928 3.757 1 0 GHAFLO