smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)c(=O)[nH]c1=O ZINC000514291529 1066267025 /nfs/dbraw/zinc/26/70/25/1066267025.db2.gz FYIJTXBOFBUSAF-UHFFFAOYSA-N 1 2 569.688 2.354 20 0 KEADLO CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)c(=O)[nH]c1=O ZINC000514291529 1066267017 /nfs/dbraw/zinc/26/70/17/1066267017.db2.gz FYIJTXBOFBUSAF-UHFFFAOYSA-N 1 2 569.688 2.354 20 0 KEADLO Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NCC(C)(C)[NH+]3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C ZINC000514292209 1066267532 /nfs/dbraw/zinc/26/75/32/1066267532.db2.gz IJKQMBGALHLUON-UHFFFAOYSA-N 1 2 541.674 2.150 20 0 KEADLO CC[C@@H](c1nnc(SCC(=O)N(C)Cc2cccc(OC)c2OC)n1CCN1CCOCC1)[NH+](C)C ZINC000514292600 1066233533 /nfs/dbraw/zinc/23/35/33/1066233533.db2.gz MGGJEAZQRYVWIW-FQEVSTJZSA-N 1 2 520.700 2.391 20 0 KEADLO CC[C@H](c1nnc(SCC(=O)N(C)Cc2cccc(OC)c2OC)n1CCN1CCOCC1)[NH+](C)C ZINC000514292607 1066233594 /nfs/dbraw/zinc/23/35/94/1066233594.db2.gz MGGJEAZQRYVWIW-HXUWFJFHSA-N 1 2 520.700 2.391 20 0 KEADLO CC[C@H](c1nnc(S[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)n1CCN1CCOCC1)[NH+](C)C ZINC000514292842 1066232762 /nfs/dbraw/zinc/23/27/62/1066232762.db2.gz NBCZTSFXOGBEAI-LEWJYISDSA-N 1 2 531.727 2.475 20 0 KEADLO CC[C@H](c1nnc(S[C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)n1CCN1CCOCC1)[NH+](C)C ZINC000514292851 1066232804 /nfs/dbraw/zinc/23/28/04/1066232804.db2.gz NBCZTSFXOGBEAI-NHCUHLMSSA-N 1 2 531.727 2.475 20 0 KEADLO CC[C@@H](c1nnc(S[C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)n1CCN1CCOCC1)[NH+](C)C ZINC000514292853 1066232999 /nfs/dbraw/zinc/23/29/99/1066232999.db2.gz NBCZTSFXOGBEAI-RTWAWAEBSA-N 1 2 531.727 2.475 20 0 KEADLO CC[C@@H](c1nnc(S[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)n1CCN1CCOCC1)[NH+](C)C ZINC000514292855 1066232859 /nfs/dbraw/zinc/23/28/59/1066232859.db2.gz NBCZTSFXOGBEAI-SFTDATJTSA-N 1 2 531.727 2.475 20 0 KEADLO CC[C@@H](c1nnc(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)n1CCN1CCOCC1)[NH+](C)C ZINC000514293933 1066236094 /nfs/dbraw/zinc/23/60/94/1066236094.db2.gz VEAMKSYJHKSAEQ-IBGZPJMESA-N 1 2 545.131 2.411 20 0 KEADLO CC[C@H](c1nnc(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)n1CCN1CCOCC1)[NH+](C)C ZINC000514293935 1066236350 /nfs/dbraw/zinc/23/63/50/1066236350.db2.gz VEAMKSYJHKSAEQ-LJQANCHMSA-N 1 2 545.131 2.411 20 0 KEADLO CCCCn1c(CCC(=O)NCC(C)(C)[NH+]2CCOCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514294285 1066236901 /nfs/dbraw/zinc/23/69/01/1066236901.db2.gz ZNCSKGWQHHDUTQ-UHFFFAOYSA-N 1 2 535.711 2.017 20 0 KEADLO CC[C@@H](c1nnc(SCC(=O)Nc2ccc(C(=O)N(C)C)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514294396 1066239750 /nfs/dbraw/zinc/23/97/50/1066239750.db2.gz YRBAJYMTPWGTNN-FQEVSTJZSA-N 1 2 503.673 2.056 20 0 KEADLO CC[C@H](c1nnc(SCC(=O)Nc2ccc(C(=O)N(C)C)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514294397 1066239595 /nfs/dbraw/zinc/23/95/95/1066239595.db2.gz YRBAJYMTPWGTNN-HXUWFJFHSA-N 1 2 503.673 2.056 20 0 KEADLO CSCC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000514295743 1066242255 /nfs/dbraw/zinc/24/22/55/1066242255.db2.gz FBOQBONIDUFKJS-KRWDZBQOSA-N 1 2 508.504 2.076 20 0 KEADLO CSCC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000514295750 1066242277 /nfs/dbraw/zinc/24/22/77/1066242277.db2.gz FBOQBONIDUFKJS-QGZVFWFLSA-N 1 2 508.504 2.076 20 0 KEADLO COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C(=O)OC)c1C ZINC000514297884 1066252702 /nfs/dbraw/zinc/25/27/02/1066252702.db2.gz WIIIIUPTULMKDS-IBGZPJMESA-N 1 2 583.754 2.374 20 0 KEADLO COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C(=O)OC)c1C ZINC000514297885 1066252844 /nfs/dbraw/zinc/25/28/44/1066252844.db2.gz WIIIIUPTULMKDS-LJQANCHMSA-N 1 2 583.754 2.374 20 0 KEADLO COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CC(=O)N1CCN(C(=O)c2cccs2)CC1 ZINC000514300029 1066257377 /nfs/dbraw/zinc/25/73/77/1066257377.db2.gz LILRRZFOLONGSL-IBGZPJMESA-N 1 2 501.605 2.212 20 0 KEADLO COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CC(=O)N1CCN(C(=O)c2cccs2)CC1 ZINC000514300029 1066257369 /nfs/dbraw/zinc/25/73/69/1066257369.db2.gz LILRRZFOLONGSL-IBGZPJMESA-N 1 2 501.605 2.212 20 0 KEADLO COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CC(=O)N1CCN(C(=O)c2cccs2)CC1 ZINC000514300030 1066257406 /nfs/dbraw/zinc/25/74/06/1066257406.db2.gz LILRRZFOLONGSL-LJQANCHMSA-N 1 2 501.605 2.212 20 0 KEADLO COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CC(=O)N1CCN(C(=O)c2cccs2)CC1 ZINC000514300030 1066257397 /nfs/dbraw/zinc/25/73/97/1066257397.db2.gz LILRRZFOLONGSL-LJQANCHMSA-N 1 2 501.605 2.212 20 0 KEADLO O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000514300521 1066270969 /nfs/dbraw/zinc/27/09/69/1066270969.db2.gz XXCBNCHZPZIHAZ-UHFFFAOYSA-N 1 2 503.621 2.130 20 0 KEADLO CCn1c(CCC(=O)NCc2ccccc2C[NH+]2CCOCC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514300812 1066264023 /nfs/dbraw/zinc/26/40/23/1066264023.db2.gz RAVBVUTZPUMWMV-UHFFFAOYSA-N 1 2 513.664 2.388 20 0 KEADLO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)NCc2ccccc2C[NH+]2CCOCC2)c(=O)[nH]c1=O ZINC000514300841 1066263015 /nfs/dbraw/zinc/26/30/15/1066263015.db2.gz SDGQICINCATZBM-UHFFFAOYSA-N 1 2 542.681 2.249 20 0 KEADLO COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2C[NH+]2CCOCC2)CC1 ZINC000514301404 1066273797 /nfs/dbraw/zinc/27/37/97/1066273797.db2.gz ZQAKDQYMEOAJNZ-UHFFFAOYSA-N 1 2 515.632 2.023 20 0 KEADLO CC[C@@H](c1nnc(SCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)n1CCN1CCOCC1)[NH+](C)C ZINC000514301900 1066273112 /nfs/dbraw/zinc/27/31/12/1066273112.db2.gz GULUHMQHEJSYME-NRFANRHFSA-N 1 2 531.727 2.395 20 0 KEADLO CC[C@H](c1nnc(SCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)n1CCN1CCOCC1)[NH+](C)C ZINC000514301901 1066273012 /nfs/dbraw/zinc/27/30/12/1066273012.db2.gz GULUHMQHEJSYME-OAQYLSRUSA-N 1 2 531.727 2.395 20 0 KEADLO COc1cc2ncn(CCCC(=O)NC3CC[NH+](CC(=O)Nc4ccccc4)CC3)c(=O)c2cc1OC ZINC000514301955 1066272600 /nfs/dbraw/zinc/27/26/00/1066272600.db2.gz JLWWGYOJORIUKT-UHFFFAOYSA-N 1 2 507.591 2.413 20 0 KEADLO CCCn1c(CCC(=O)N2CCN(c3cccc[nH+]3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514303834 1066269262 /nfs/dbraw/zinc/26/92/62/1066269262.db2.gz OOBJZJSGEFIBQQ-UHFFFAOYSA-N 1 2 526.663 2.144 20 0 KEADLO CCCCCN(C(=O)CCC(=O)N1CCN(c2cccc[nH+]2)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514303959 1066268541 /nfs/dbraw/zinc/26/85/41/1066268541.db2.gz RDDBIKDTUOIXDI-UHFFFAOYSA-N 1 2 513.643 2.378 20 0 KEADLO CCOC(=O)CN(C(=O)CSc1nnc([C@H](CC)[NH+](C)C)n1CCN1CCOCC1)c1ccccc1 ZINC000514374450 1066278800 /nfs/dbraw/zinc/27/88/00/1066278800.db2.gz BWKHEDJFJAAZAK-NRFANRHFSA-N 1 2 518.684 2.311 20 0 KEADLO CCOC(=O)CN(C(=O)CSc1nnc([C@@H](CC)[NH+](C)C)n1CCN1CCOCC1)c1ccccc1 ZINC000514374452 1066279067 /nfs/dbraw/zinc/27/90/67/1066279067.db2.gz BWKHEDJFJAAZAK-OAQYLSRUSA-N 1 2 518.684 2.311 20 0 KEADLO CC[C@H](c1nnc(S[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1CCN1CCOCC1)[NH+](C)C ZINC000514375289 1066277829 /nfs/dbraw/zinc/27/78/29/1066277829.db2.gz MZDGQOVRFVNIAU-CRAIPNDOSA-N 1 2 557.643 2.276 20 0 KEADLO CC[C@H](c1nnc(S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1CCN1CCOCC1)[NH+](C)C ZINC000514375290 1066277865 /nfs/dbraw/zinc/27/78/65/1066277865.db2.gz MZDGQOVRFVNIAU-MAUKXSAKSA-N 1 2 557.643 2.276 20 0 KEADLO CC[C@@H](c1nnc(S[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1CCN1CCOCC1)[NH+](C)C ZINC000514375291 1066277712 /nfs/dbraw/zinc/27/77/12/1066277712.db2.gz MZDGQOVRFVNIAU-QAPCUYQASA-N 1 2 557.643 2.276 20 0 KEADLO CC[C@@H](c1nnc(S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1CCN1CCOCC1)[NH+](C)C ZINC000514375292 1066277587 /nfs/dbraw/zinc/27/75/87/1066277587.db2.gz MZDGQOVRFVNIAU-YJBOKZPZSA-N 1 2 557.643 2.276 20 0 KEADLO C[C@@H](c1ccccc1)n1c(SCC(=O)N2CC[NH+](C)CC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514375553 1066280609 /nfs/dbraw/zinc/28/06/09/1066280609.db2.gz SCFACUHAVGXZEM-NRFANRHFSA-N 1 2 570.741 2.441 20 0 KEADLO C[C@H](c1ccccc1)n1c(SCC(=O)N2CC[NH+](C)CC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514375554 1066280685 /nfs/dbraw/zinc/28/06/85/1066280685.db2.gz SCFACUHAVGXZEM-OAQYLSRUSA-N 1 2 570.741 2.441 20 0 KEADLO Cc1c(NC(=O)CSCC(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)c(=O)n(-c2ccccc2)n1C ZINC000514377187 1066281236 /nfs/dbraw/zinc/28/12/36/1066281236.db2.gz MFZPFHRXMAZUCB-HSZRJFAPSA-N 1 2 523.659 2.173 20 0 KEADLO Cc1c(NC(=O)CSCC(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)c(=O)n(-c2ccccc2)n1C ZINC000514377187 1066281227 /nfs/dbraw/zinc/28/12/27/1066281227.db2.gz MFZPFHRXMAZUCB-HSZRJFAPSA-N 1 2 523.659 2.173 20 0 KEADLO Cc1c(NC(=O)CSCC(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)c(=O)n(-c2ccccc2)n1C ZINC000514377188 1066281187 /nfs/dbraw/zinc/28/11/87/1066281187.db2.gz MFZPFHRXMAZUCB-QHCPKHFHSA-N 1 2 523.659 2.173 20 0 KEADLO Cc1c(NC(=O)CSCC(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)c(=O)n(-c2ccccc2)n1C ZINC000514377188 1066281179 /nfs/dbraw/zinc/28/11/79/1066281179.db2.gz MFZPFHRXMAZUCB-QHCPKHFHSA-N 1 2 523.659 2.173 20 0 KEADLO O=C(NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 ZINC000514377497 1066286989 /nfs/dbraw/zinc/28/69/89/1066286989.db2.gz YMOKJXWHQOHGQS-DEOSSOPVSA-N 1 2 542.702 2.329 20 0 KEADLO O=C(NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 ZINC000514377497 1066286978 /nfs/dbraw/zinc/28/69/78/1066286978.db2.gz YMOKJXWHQOHGQS-DEOSSOPVSA-N 1 2 542.702 2.329 20 0 KEADLO O=C(NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 ZINC000514377498 1066286910 /nfs/dbraw/zinc/28/69/10/1066286910.db2.gz YMOKJXWHQOHGQS-XMMPIXPASA-N 1 2 542.702 2.329 20 0 KEADLO O=C(NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 ZINC000514377498 1066286899 /nfs/dbraw/zinc/28/68/99/1066286899.db2.gz YMOKJXWHQOHGQS-XMMPIXPASA-N 1 2 542.702 2.329 20 0 KEADLO CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@@H+](C)Cc1ccc2c(c1)OCCO2 ZINC000514379606 1066294006 /nfs/dbraw/zinc/29/40/06/1066294006.db2.gz ATTHFTVZSKPUAY-UHFFFAOYSA-N 1 2 532.663 2.395 20 0 KEADLO CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@H+](C)Cc1ccc2c(c1)OCCO2 ZINC000514379606 1066293994 /nfs/dbraw/zinc/29/39/94/1066293994.db2.gz ATTHFTVZSKPUAY-UHFFFAOYSA-N 1 2 532.663 2.395 20 0 KEADLO COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](CCOc4ccccc4)CC3)CC2)cc1OC ZINC000514381956 1066324918 /nfs/dbraw/zinc/32/49/18/1066324918.db2.gz CAUWXHXSYMNAJE-UHFFFAOYSA-N 1 2 517.648 2.328 20 0 KEADLO CCOC(=O)[C@H]1CCCN(C(=O)CSc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)C1 ZINC000514383028 1066296642 /nfs/dbraw/zinc/29/66/42/1066296642.db2.gz DZWGKDYVFURJEL-IBGZPJMESA-N 1 2 505.616 2.310 20 0 KEADLO CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)C1 ZINC000514383030 1066296747 /nfs/dbraw/zinc/29/67/47/1066296747.db2.gz DZWGKDYVFURJEL-LJQANCHMSA-N 1 2 505.616 2.310 20 0 KEADLO O=C(CSc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000514383800 1066300672 /nfs/dbraw/zinc/30/06/72/1066300672.db2.gz LTQVSXGQKGOEBC-UHFFFAOYSA-N 1 2 590.703 2.168 20 0 KEADLO O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000514384023 1066300066 /nfs/dbraw/zinc/30/00/66/1066300066.db2.gz JSHWTXLHCKAPIW-UHFFFAOYSA-N 1 2 535.066 2.424 20 0 KEADLO COC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)n1 ZINC000514384518 1066304842 /nfs/dbraw/zinc/30/48/42/1066304842.db2.gz UTDHGMMFRNYACS-UHFFFAOYSA-N 1 2 520.612 2.319 20 0 KEADLO CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)c1 ZINC000514384567 1066304450 /nfs/dbraw/zinc/30/44/50/1066304450.db2.gz VWWRIAYFTWLREY-UHFFFAOYSA-N 1 2 548.666 2.398 20 0 KEADLO CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCc3ccccc3C[NH+]3CCOCC3)CC2=O)cc1 ZINC000514384592 1066304167 /nfs/dbraw/zinc/30/41/67/1066304167.db2.gz WAWREEINGXDEJX-HSZRJFAPSA-N 1 2 528.675 2.219 20 0 KEADLO CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCc3ccccc3C[NH+]3CCOCC3)CC2=O)cc1 ZINC000514384593 1066304322 /nfs/dbraw/zinc/30/43/22/1066304322.db2.gz WAWREEINGXDEJX-QHCPKHFHSA-N 1 2 528.675 2.219 20 0 KEADLO CC[N@H+]1CCc2c(sc3nc(S[C@@H](C)C(=O)c4c(N)n(C)c(=O)n(C)c4=O)n(-c4cccc(OC)c4)c(=O)c23)C1 ZINC000514384836 1066303803 /nfs/dbraw/zinc/30/38/03/1066303803.db2.gz ZGOWYBCCZGHWNE-AWEZNQCLSA-N 1 2 582.708 2.177 20 0 KEADLO CC[N@@H+]1CCc2c(sc3nc(S[C@@H](C)C(=O)c4c(N)n(C)c(=O)n(C)c4=O)n(-c4cccc(OC)c4)c(=O)c23)C1 ZINC000514384836 1066303786 /nfs/dbraw/zinc/30/37/86/1066303786.db2.gz ZGOWYBCCZGHWNE-AWEZNQCLSA-N 1 2 582.708 2.177 20 0 KEADLO CC[N@H+]1CCc2c(sc3nc(S[C@H](C)C(=O)c4c(N)n(C)c(=O)n(C)c4=O)n(-c4cccc(OC)c4)c(=O)c23)C1 ZINC000514384837 1066303730 /nfs/dbraw/zinc/30/37/30/1066303730.db2.gz ZGOWYBCCZGHWNE-CQSZACIVSA-N 1 2 582.708 2.177 20 0 KEADLO CC[N@@H+]1CCc2c(sc3nc(S[C@H](C)C(=O)c4c(N)n(C)c(=O)n(C)c4=O)n(-c4cccc(OC)c4)c(=O)c23)C1 ZINC000514384837 1066303713 /nfs/dbraw/zinc/30/37/13/1066303713.db2.gz ZGOWYBCCZGHWNE-CQSZACIVSA-N 1 2 582.708 2.177 20 0 KEADLO CCCCn1c(N)c(N(CC)C(=O)CSc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)c(=O)[nH]c1=O ZINC000514386074 1066306326 /nfs/dbraw/zinc/30/63/26/1066306326.db2.gz BZRHCZQWMHOHIA-UHFFFAOYSA-N 1 2 574.683 2.206 20 0 KEADLO CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SCC(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000514386286 1066306003 /nfs/dbraw/zinc/30/60/03/1066306003.db2.gz JFKQDSLYQNLCAM-UHFFFAOYSA-N 1 2 573.741 2.318 20 0 KEADLO O=C(CSc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000514386406 1066311116 /nfs/dbraw/zinc/31/11/16/1066311116.db2.gz NVQQEWQASYXACW-UHFFFAOYSA-N 1 2 588.731 2.183 20 0 KEADLO CNS(=O)(=O)c1cc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)ccc1C ZINC000514386531 1066311150 /nfs/dbraw/zinc/31/11/50/1066311150.db2.gz RHLQJEBJLLPRJH-UHFFFAOYSA-N 1 2 548.666 2.364 20 0 KEADLO CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NCc3ccccc3C[NH+]3CCOCC3)nc(C(C)C)nc21 ZINC000514386591 1066310719 /nfs/dbraw/zinc/31/07/19/1066310719.db2.gz ULRQMLFWCTWVAD-UHFFFAOYSA-N 1 2 540.690 2.264 20 0 KEADLO CCNC(=O)c1cccc(NC(=O)CSc2nnc([C@H](CC)[NH+](C)C)n2CCN2CCOCC2)c1 ZINC000514386624 1066310837 /nfs/dbraw/zinc/31/08/37/1066310837.db2.gz VZYVUDVJDHDLSN-FQEVSTJZSA-N 1 2 503.673 2.104 20 0 KEADLO CCNC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](CC)[NH+](C)C)n2CCN2CCOCC2)c1 ZINC000514386625 1066310611 /nfs/dbraw/zinc/31/06/11/1066310611.db2.gz VZYVUDVJDHDLSN-HXUWFJFHSA-N 1 2 503.673 2.104 20 0 KEADLO O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000514386737 1066309988 /nfs/dbraw/zinc/30/99/88/1066309988.db2.gz AGSMBGFKHGMJPK-UHFFFAOYSA-N 1 2 537.064 2.157 20 0 KEADLO O=C(CN1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000514386780 1066310299 /nfs/dbraw/zinc/31/02/99/1066310299.db2.gz BVYIPKSDDZRURI-UHFFFAOYSA-N 1 2 541.501 2.448 20 0 KEADLO O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000514386827 1066309647 /nfs/dbraw/zinc/30/96/47/1066309647.db2.gz DLDZFLJZZGUPTD-UHFFFAOYSA-N 1 2 549.093 2.102 20 0 KEADLO O=C(CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000514386880 1066310015 /nfs/dbraw/zinc/31/00/15/1066310015.db2.gz HKIGEPDMNAYACY-UHFFFAOYSA-N 1 2 533.595 2.410 20 0 KEADLO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000514387027 1066309503 /nfs/dbraw/zinc/30/95/03/1066309503.db2.gz CUQLTFYQKYUETM-UHFFFAOYSA-N 1 2 501.584 2.051 20 0 KEADLO O=C(CN1CCN(C(=O)C[NH+]2CCN(c3cccc(O)c3)CC2)CC1)Nc1ccccc1C(F)(F)F ZINC000514387308 1066308284 /nfs/dbraw/zinc/30/82/84/1066308284.db2.gz GKHRTRAIBZQEKK-UHFFFAOYSA-N 1 2 505.541 2.316 20 0 KEADLO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000514387315 1066308225 /nfs/dbraw/zinc/30/82/25/1066308225.db2.gz GSRIDFDOAWELGJ-UHFFFAOYSA-N 1 2 501.584 2.051 20 0 KEADLO COc1cccc(CN(C)C(=O)CN2CCC[N@H+](CC(=O)N(C)Cc3cccc(OC)c3OC)CC2)c1OC ZINC000514387573 1066313956 /nfs/dbraw/zinc/31/39/56/1066313956.db2.gz PAHMRSNZYCFUKH-UHFFFAOYSA-N 1 2 542.677 2.346 20 0 KEADLO COc1cccc(CN(C)C(=O)CN2CCC[N@@H+](CC(=O)N(C)Cc3cccc(OC)c3OC)CC2)c1OC ZINC000514387573 1066313941 /nfs/dbraw/zinc/31/39/41/1066313941.db2.gz PAHMRSNZYCFUKH-UHFFFAOYSA-N 1 2 542.677 2.346 20 0 KEADLO O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000514388056 1066312303 /nfs/dbraw/zinc/31/23/03/1066312303.db2.gz UEJCGUURJUIZOG-UHFFFAOYSA-N 1 2 541.501 2.448 20 0 KEADLO O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1C[NH+]1CCOCC1 ZINC000514388106 1066312772 /nfs/dbraw/zinc/31/27/72/1066312772.db2.gz UWQRJERQUMGTMC-UHFFFAOYSA-N 1 2 517.648 2.445 20 0 KEADLO CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)cc1 ZINC000514388376 1066317121 /nfs/dbraw/zinc/31/71/21/1066317121.db2.gz SAQMSVZCTOUISN-UHFFFAOYSA-N 1 2 516.668 2.018 20 0 KEADLO CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000514388421 1066316523 /nfs/dbraw/zinc/31/65/23/1066316523.db2.gz YHAFNSZPHBWYPJ-NRFANRHFSA-N 1 2 538.464 2.453 20 0 KEADLO CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000514388422 1066316969 /nfs/dbraw/zinc/31/69/69/1066316969.db2.gz YHAFNSZPHBWYPJ-OAQYLSRUSA-N 1 2 538.464 2.453 20 0 KEADLO Cc1cc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000514388482 1066316869 /nfs/dbraw/zinc/31/68/69/1066316869.db2.gz UZWFZYDBPUMQMY-UHFFFAOYSA-N 1 2 501.653 2.211 20 0 KEADLO CC[N@@H+](CC(=O)Nc1sc(C(=O)OC)c(CC(=O)OC)c1C(=O)OC)Cc1ccc2c(c1)OCO2 ZINC000514389407 1066317620 /nfs/dbraw/zinc/31/76/20/1066317620.db2.gz GCSVVSGXRVVSHB-UHFFFAOYSA-N 1 2 506.533 2.226 20 0 KEADLO CC[N@H+](CC(=O)Nc1sc(C(=O)OC)c(CC(=O)OC)c1C(=O)OC)Cc1ccc2c(c1)OCO2 ZINC000514389407 1066317602 /nfs/dbraw/zinc/31/76/02/1066317602.db2.gz GCSVVSGXRVVSHB-UHFFFAOYSA-N 1 2 506.533 2.226 20 0 KEADLO Cc1cc(N2CCN(C(=O)CCCNS(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc(C(C)C)[nH+]1 ZINC000514389563 1066319279 /nfs/dbraw/zinc/31/92/79/1066319279.db2.gz JPNZJBSEUNOVGB-UHFFFAOYSA-N 1 2 503.625 2.087 20 0 KEADLO CNS(=O)(=O)c1cc(C(=O)N2CC[NH+](CCCc3nc(-c4cccs4)no3)CC2)ccc1OC ZINC000514390223 1066318331 /nfs/dbraw/zinc/31/83/31/1066318331.db2.gz CCZMDAACCSTZKD-UHFFFAOYSA-N 1 2 505.622 2.105 20 0 KEADLO CC[C@H](c1nnc(SCC(=O)NCCCN(C)c2ccccc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514390760 1066320485 /nfs/dbraw/zinc/32/04/85/1066320485.db2.gz BNOMIWYVHAPVIP-JOCHJYFZSA-N 1 2 503.717 2.358 20 0 KEADLO CC[C@@H](c1nnc(SCC(=O)NCCCN(C)c2ccccc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514390761 1066320347 /nfs/dbraw/zinc/32/03/47/1066320347.db2.gz BNOMIWYVHAPVIP-QFIPXVFZSA-N 1 2 503.717 2.358 20 0 KEADLO COCCN(C(=O)CCC(=O)Nc1nc(C[N@H+]2CCC[C@H](C)C2)cs1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514391294 1066321926 /nfs/dbraw/zinc/32/19/26/1066321926.db2.gz GFYVQYFNGRXTNX-KRWDZBQOSA-N 1 2 549.698 2.274 20 0 KEADLO COCCN(C(=O)CCC(=O)Nc1nc(C[N@@H+]2CCC[C@H](C)C2)cs1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514391294 1066321911 /nfs/dbraw/zinc/32/19/11/1066321911.db2.gz GFYVQYFNGRXTNX-KRWDZBQOSA-N 1 2 549.698 2.274 20 0 KEADLO COCCN(C(=O)CCC(=O)Nc1nc(C[N@H+]2CCC[C@@H](C)C2)cs1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514391296 1066322013 /nfs/dbraw/zinc/32/20/13/1066322013.db2.gz GFYVQYFNGRXTNX-QGZVFWFLSA-N 1 2 549.698 2.274 20 0 KEADLO COCCN(C(=O)CCC(=O)Nc1nc(C[N@@H+]2CCC[C@@H](C)C2)cs1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514391296 1066321998 /nfs/dbraw/zinc/32/19/98/1066321998.db2.gz GFYVQYFNGRXTNX-QGZVFWFLSA-N 1 2 549.698 2.274 20 0 KEADLO CCOc1ccc(C[NH+]2CCN(CC(=O)Nc3sc(C(=O)OC)c(CC(=O)OC)c3C(=O)OC)CC2)cc1 ZINC000514391751 1066337709 /nfs/dbraw/zinc/33/77/09/1066337709.db2.gz PZRCYMNATODEKQ-UHFFFAOYSA-N 1 2 547.630 2.192 20 0 KEADLO CC[C@@H](c1nnc(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)n1CCN1CCOCC1)[NH+](C)C ZINC000514392106 1066323667 /nfs/dbraw/zinc/32/36/67/1066323667.db2.gz UBFLPZXEGXFMLT-NRFANRHFSA-N 1 2 532.711 2.317 20 0 KEADLO CC[C@H](c1nnc(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)n1CCN1CCOCC1)[NH+](C)C ZINC000514392107 1066323474 /nfs/dbraw/zinc/32/34/74/1066323474.db2.gz UBFLPZXEGXFMLT-OAQYLSRUSA-N 1 2 532.711 2.317 20 0 KEADLO O=c1c(Cl)c(N2CC[NH+](CCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cnn1-c1ccccc1 ZINC000514392165 1066323613 /nfs/dbraw/zinc/32/36/13/1066323613.db2.gz VERYNQOPKPOINS-UHFFFAOYSA-N 1 2 560.076 2.108 20 0 KEADLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1 ZINC000514392777 1066339722 /nfs/dbraw/zinc/33/97/22/1066339722.db2.gz BKHINTCNNZTEFU-UHFFFAOYSA-N 1 2 519.631 2.266 20 0 KEADLO CCCCn1c(N)c(N(CCOC)C(=O)C[N@H+]2CCCN(Cc3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O ZINC000514393522 1066344926 /nfs/dbraw/zinc/34/49/26/1066344926.db2.gz DHOBFVNEWCPFKK-UHFFFAOYSA-N 1 2 521.062 2.172 20 0 KEADLO CCCCn1c(N)c(N(CCOC)C(=O)C[N@@H+]2CCCN(Cc3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O ZINC000514393522 1066344914 /nfs/dbraw/zinc/34/49/14/1066344914.db2.gz DHOBFVNEWCPFKK-UHFFFAOYSA-N 1 2 521.062 2.172 20 0 KEADLO CCn1c(CCC(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514393934 1066342917 /nfs/dbraw/zinc/34/29/17/1066342917.db2.gz BWJCAWWWIVKZFI-UHFFFAOYSA-N 1 2 582.727 2.229 20 0 KEADLO Cc1c(NC(=O)CSCC(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000514394011 1066342440 /nfs/dbraw/zinc/34/24/40/1066342440.db2.gz FIMSTUIZJINJHP-UHFFFAOYSA-N 1 2 550.685 2.375 20 0 KEADLO CSCC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000514394244 1066341861 /nfs/dbraw/zinc/34/18/61/1066341861.db2.gz KNGKJYTZJMJWEB-JOCHJYFZSA-N 1 2 539.687 2.265 20 0 KEADLO CSCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000514394245 1066341975 /nfs/dbraw/zinc/34/19/75/1066341975.db2.gz KNGKJYTZJMJWEB-QFIPXVFZSA-N 1 2 539.687 2.265 20 0 KEADLO COc1ccc(-c2noc(CN3CCN(CC(=O)Nc4ccc(C[NH+]5CCOCC5)cc4)CC3)n2)cc1 ZINC000514394337 1066340820 /nfs/dbraw/zinc/34/08/20/1066340820.db2.gz UIHFRMNLPVWMRL-UHFFFAOYSA-N 1 2 506.607 2.334 20 0 KEADLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000514394396 1066344748 /nfs/dbraw/zinc/34/47/48/1066344748.db2.gz MCOAHJIPAYHMLQ-UHFFFAOYSA-N 1 2 552.705 2.491 20 0 KEADLO COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)CC1 ZINC000514394572 1066347413 /nfs/dbraw/zinc/34/74/13/1066347413.db2.gz OJVVZCRXEUBSFE-UHFFFAOYSA-N 1 2 542.658 2.093 20 0 KEADLO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NC3CC[NH+](CC(=O)Nc4ccccc4)CC3)c2)C[C@H](C)O1 ZINC000514394624 1066346865 /nfs/dbraw/zinc/34/68/65/1066346865.db2.gz PNTVXRSURYTCGM-BGYRXZFFSA-N 1 2 514.648 2.317 20 0 KEADLO C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NC3CC[NH+](CC(=O)Nc4ccccc4)CC3)c2)C[C@H](C)O1 ZINC000514394625 1066346728 /nfs/dbraw/zinc/34/67/28/1066346728.db2.gz PNTVXRSURYTCGM-PMACEKPBSA-N 1 2 514.648 2.317 20 0 KEADLO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NC3CC[NH+](CC(=O)Nc4ccccc4)CC3)c2)C[C@@H](C)O1 ZINC000514394626 1066346818 /nfs/dbraw/zinc/34/68/18/1066346818.db2.gz PNTVXRSURYTCGM-WOJBJXKFSA-N 1 2 514.648 2.317 20 0 KEADLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 ZINC000514394989 1066345730 /nfs/dbraw/zinc/34/57/30/1066345730.db2.gz ZONGHVYMZVQULG-UHFFFAOYSA-N 1 2 511.652 2.209 20 0 KEADLO O=C(CC[NH+]1CCN(S(=O)(=O)c2cccc3nsnc32)CC1)Nc1ccc(N2CCCC2=O)cc1 ZINC000514400821 1066328030 /nfs/dbraw/zinc/32/80/30/1066328030.db2.gz BLACGFVRQZHVAW-UHFFFAOYSA-N 1 2 514.633 2.153 20 0 KEADLO O=C(CCCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000514400940 1066327434 /nfs/dbraw/zinc/32/74/34/1066327434.db2.gz FYSMQHSQJIAHRN-UHFFFAOYSA-N 1 2 592.784 2.458 20 0 KEADLO COc1ccc(CN(C)C(=O)CN2CCC[N@@H+](CC(=O)N(C)Cc3ccc(OC)c(OC)c3)CC2)cc1OC ZINC000514401122 1066327187 /nfs/dbraw/zinc/32/71/87/1066327187.db2.gz MXKFHSWVJSBDAX-UHFFFAOYSA-N 1 2 542.677 2.346 20 0 KEADLO COc1ccc(CN(C)C(=O)CN2CCC[N@H+](CC(=O)N(C)Cc3ccc(OC)c(OC)c3)CC2)cc1OC ZINC000514401122 1066327170 /nfs/dbraw/zinc/32/71/70/1066327170.db2.gz MXKFHSWVJSBDAX-UHFFFAOYSA-N 1 2 542.677 2.346 20 0 KEADLO CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1Br)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000514401354 1066326370 /nfs/dbraw/zinc/32/63/70/1066326370.db2.gz VCMLQIVHKZFXBX-JOCHJYFZSA-N 1 2 552.491 2.131 20 0 KEADLO CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1Br)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000514401355 1066326541 /nfs/dbraw/zinc/32/65/41/1066326541.db2.gz VCMLQIVHKZFXBX-QFIPXVFZSA-N 1 2 552.491 2.131 20 0 KEADLO C[C@H](Sc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1)C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000514401704 1066330947 /nfs/dbraw/zinc/33/09/47/1066330947.db2.gz CHBBTSZZBPUEAO-IBGZPJMESA-N 1 2 542.637 2.475 20 0 KEADLO C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1)C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000514401709 1066330870 /nfs/dbraw/zinc/33/08/70/1066330870.db2.gz CHBBTSZZBPUEAO-LJQANCHMSA-N 1 2 542.637 2.475 20 0 KEADLO O=C(C[NH+]1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1)Nc1ccccc1 ZINC000514401846 1066330414 /nfs/dbraw/zinc/33/04/14/1066330414.db2.gz GOIRYUUVRLMEOW-UHFFFAOYSA-N 1 2 556.685 2.468 20 0 KEADLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CCC(=O)c2ccc(I)cc2)CC1 ZINC000514402156 1066328850 /nfs/dbraw/zinc/32/88/50/1066328850.db2.gz GQTNSUFIUUBOMX-UHFFFAOYSA-N 1 2 504.332 2.280 20 0 KEADLO COCCn1cnc2c1c(=O)n(CC(=O)Nc1nc(C[N@H+]3CCC[C@H](C)C3)cs1)c(=O)n2Cc1ccccc1 ZINC000514402456 1066334248 /nfs/dbraw/zinc/33/42/48/1066334248.db2.gz JHQIRGILIJENGP-IBGZPJMESA-N 1 2 551.673 2.382 20 0 KEADLO COCCn1cnc2c1c(=O)n(CC(=O)Nc1nc(C[N@@H+]3CCC[C@H](C)C3)cs1)c(=O)n2Cc1ccccc1 ZINC000514402456 1066334231 /nfs/dbraw/zinc/33/42/31/1066334231.db2.gz JHQIRGILIJENGP-IBGZPJMESA-N 1 2 551.673 2.382 20 0 KEADLO COCCn1cnc2c1c(=O)n(CC(=O)Nc1nc(C[N@H+]3CCC[C@@H](C)C3)cs1)c(=O)n2Cc1ccccc1 ZINC000514402457 1066334451 /nfs/dbraw/zinc/33/44/51/1066334451.db2.gz JHQIRGILIJENGP-LJQANCHMSA-N 1 2 551.673 2.382 20 0 KEADLO COCCn1cnc2c1c(=O)n(CC(=O)Nc1nc(C[N@@H+]3CCC[C@@H](C)C3)cs1)c(=O)n2Cc1ccccc1 ZINC000514402457 1066334434 /nfs/dbraw/zinc/33/44/34/1066334434.db2.gz JHQIRGILIJENGP-LJQANCHMSA-N 1 2 551.673 2.382 20 0 KEADLO CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)c2)CC1 ZINC000514403084 1066332477 /nfs/dbraw/zinc/33/24/77/1066332477.db2.gz RHFNYZCDFFAPLT-UHFFFAOYSA-N 1 2 535.066 2.030 20 0 KEADLO O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000514403958 1066336355 /nfs/dbraw/zinc/33/63/55/1066336355.db2.gz UXYUWCSYGJEDKU-UHFFFAOYSA-N 1 2 576.119 2.172 20 0 KEADLO CC[C@@H](c1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514404088 1066335988 /nfs/dbraw/zinc/33/59/88/1066335988.db2.gz YGABMJFCINZVLU-NRFANRHFSA-N 1 2 517.700 2.121 20 0 KEADLO CC[C@H](c1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514404089 1066335746 /nfs/dbraw/zinc/33/57/46/1066335746.db2.gz YGABMJFCINZVLU-OAQYLSRUSA-N 1 2 517.700 2.121 20 0 KEADLO C[C@@H](c1nnc(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514404559 1066350768 /nfs/dbraw/zinc/35/07/68/1066350768.db2.gz IIGWVGGSMLCAJT-AWEZNQCLSA-N 1 2 503.032 2.473 20 0 KEADLO C[C@H](c1nnc(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514404560 1066350983 /nfs/dbraw/zinc/35/09/83/1066350983.db2.gz IIGWVGGSMLCAJT-CQSZACIVSA-N 1 2 503.032 2.473 20 0 KEADLO CCCCN(C(=O)CN1CC[NH+](Cc2ccc(OCC)cc2)CC1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000514404864 1066350402 /nfs/dbraw/zinc/35/04/02/1066350402.db2.gz LPBKFVDPDXYJOO-UHFFFAOYSA-N 1 2 500.644 2.291 20 0 KEADLO Cc1cc(C(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)cc(S(=O)(=O)N2CCC(C)CC2)c1C ZINC000514405382 1066338023 /nfs/dbraw/zinc/33/80/23/1066338023.db2.gz UUNFOLFSIILZFI-UHFFFAOYSA-N 1 2 511.652 2.363 20 0 KEADLO CC[C@@H](c1nnc(SCC(=O)NCC(=O)Nc2ccccc2Br)n1CCN1CCOCC1)[NH+](C)C ZINC000514405768 1066351945 /nfs/dbraw/zinc/35/19/45/1066351945.db2.gz ZBHRECKXZOHHJI-IBGZPJMESA-N 1 2 568.542 2.233 20 0 KEADLO CC[C@H](c1nnc(SCC(=O)NCC(=O)Nc2ccccc2Br)n1CCN1CCOCC1)[NH+](C)C ZINC000514405771 1066351912 /nfs/dbraw/zinc/35/19/12/1066351912.db2.gz ZBHRECKXZOHHJI-LJQANCHMSA-N 1 2 568.542 2.233 20 0 KEADLO O=C(CCNC(=O)N1CCC(C(=O)Nc2ccc(Cl)cn2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000522123161 1066352568 /nfs/dbraw/zinc/35/25/68/1066352568.db2.gz PIMBRUAKBSWDNV-UHFFFAOYSA-N 1 2 500.003 2.229 20 0 KEADLO O=C(CCNC(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)cn2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000523311952 1066354655 /nfs/dbraw/zinc/35/46/55/1066354655.db2.gz ULEHZLYVHMSRKC-GOSISDBHSA-N 1 2 500.003 2.229 20 0 KEADLO O=C(CCNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)cn2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000523311953 1066354474 /nfs/dbraw/zinc/35/44/74/1066354474.db2.gz ULEHZLYVHMSRKC-SFHVURJKSA-N 1 2 500.003 2.229 20 0 KEADLO