smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000001868888 551718778 /nfs/dbraw/zinc/71/87/78/551718778.db2.gz ZTKXKIQDGOIIGT-LYJWTBIJSA-N 1 2 501.539 2.707 50 30 KFEALO CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(Br)cc1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000004395200 552458698 /nfs/dbraw/zinc/45/86/98/552458698.db2.gz RERMUXIDMZSDKJ-SANMLTNESA-N 1 2 540.414 2.880 50 30 KFEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000006173487 552558981 /nfs/dbraw/zinc/55/89/81/552558981.db2.gz JJVIDOHGICINHC-QHCPKHFHSA-N 1 2 548.061 2.891 50 30 KFEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000006173488 552558942 /nfs/dbraw/zinc/55/89/42/552558942.db2.gz JJVIDOHGICINHC-HSZRJFAPSA-N 1 2 548.061 2.891 50 30 KFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 ZINC000008744113 553133838 /nfs/dbraw/zinc/13/38/38/553133838.db2.gz DPDGPEHYIAUAIG-AYWGPLOBSA-N 1 2 509.515 2.510 50 30 KFEALO COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc(OC)c1OC ZINC000008779439 553144190 /nfs/dbraw/zinc/14/41/90/553144190.db2.gz QVQSAFSMHSVZJG-JOCHJYFZSA-N 1 2 500.548 2.914 50 30 KFEALO COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc(OC)c1OC ZINC000008779440 553144229 /nfs/dbraw/zinc/14/42/29/553144229.db2.gz QVQSAFSMHSVZJG-QFIPXVFZSA-N 1 2 500.548 2.914 50 30 KFEALO O=[N+]([O-])c1ccc(N2CCOCC2)c(C=[NH+]Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCC2)c1 ZINC000008809636 553148013 /nfs/dbraw/zinc/14/80/13/553148013.db2.gz FNFFIMNGQJUVTI-XQNSMLJCSA-N 1 2 518.552 2.960 50 30 KFEALO CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N[NH+]=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008809775 553148217 /nfs/dbraw/zinc/14/82/17/553148217.db2.gz AFTIUFQSSGXXIJ-PXLXIMEGSA-N 1 2 506.541 2.816 50 30 KFEALO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000008809798 553148241 /nfs/dbraw/zinc/14/82/41/553148241.db2.gz NKDKJXWAVBNASD-PXLXIMEGSA-N 1 2 504.525 2.570 50 30 KFEALO COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008817973 553153418 /nfs/dbraw/zinc/15/34/18/553153418.db2.gz XTZNPVRDYIDPGP-DEOSSOPVSA-N 1 2 518.570 2.730 50 30 KFEALO COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008817974 553153460 /nfs/dbraw/zinc/15/34/60/553153460.db2.gz XTZNPVRDYIDPGP-XMMPIXPASA-N 1 2 518.570 2.730 50 30 KFEALO COc1cccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC ZINC000008827096 553156388 /nfs/dbraw/zinc/15/63/88/553156388.db2.gz NUDFZVHEAIWCMM-XMMPIXPASA-N 1 2 520.586 2.961 50 30 KFEALO COc1cccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC ZINC000008827097 553156403 /nfs/dbraw/zinc/15/64/03/553156403.db2.gz NUDFZVHEAIWCMM-DEOSSOPVSA-N 1 2 520.586 2.961 50 30 KFEALO COc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000008827098 553156399 /nfs/dbraw/zinc/15/63/99/553156399.db2.gz QGDLEBICGRHQFX-RUZDIDTESA-N 1 2 520.586 2.961 50 30 KFEALO COc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000008827099 553156419 /nfs/dbraw/zinc/15/64/19/553156419.db2.gz QGDLEBICGRHQFX-VWLOTQADSA-N 1 2 520.586 2.961 50 30 KFEALO COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000008827100 553156381 /nfs/dbraw/zinc/15/63/81/553156381.db2.gz RKLJLBKZBMKUSE-RUZDIDTESA-N 1 2 520.586 2.961 50 30 KFEALO COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000008827101 553156410 /nfs/dbraw/zinc/15/64/10/553156410.db2.gz RKLJLBKZBMKUSE-VWLOTQADSA-N 1 2 520.586 2.961 50 30 KFEALO COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008827753 553156953 /nfs/dbraw/zinc/15/69/53/553156953.db2.gz ZNXFOYBXPULUJD-XMMPIXPASA-N 1 2 522.554 2.545 50 30 KFEALO COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008827754 553156904 /nfs/dbraw/zinc/15/69/04/553156904.db2.gz ZNXFOYBXPULUJD-DEOSSOPVSA-N 1 2 522.554 2.545 50 30 KFEALO COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC ZINC000008827755 553156960 /nfs/dbraw/zinc/15/69/60/553156960.db2.gz YAEGXPLQVPJNJK-XMMPIXPASA-N 1 2 524.570 2.776 50 30 KFEALO COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC ZINC000008827756 553156924 /nfs/dbraw/zinc/15/69/24/553156924.db2.gz YAEGXPLQVPJNJK-DEOSSOPVSA-N 1 2 524.570 2.776 50 30 KFEALO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000008827757 553157029 /nfs/dbraw/zinc/15/70/29/553157029.db2.gz MASXLGARJWOYQD-RUZDIDTESA-N 1 2 524.570 2.776 50 30 KFEALO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000008827758 553157003 /nfs/dbraw/zinc/15/70/03/553157003.db2.gz MASXLGARJWOYQD-VWLOTQADSA-N 1 2 524.570 2.776 50 30 KFEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008835854 553162650 /nfs/dbraw/zinc/16/26/50/553162650.db2.gz YUOQGOXFNWDTOY-HSZRJFAPSA-N 1 2 505.531 2.852 50 30 KFEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008835855 553162619 /nfs/dbraw/zinc/16/26/19/553162619.db2.gz YUOQGOXFNWDTOY-QHCPKHFHSA-N 1 2 505.531 2.852 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C ZINC000008838013 553164667 /nfs/dbraw/zinc/16/46/67/553164667.db2.gz FEQASOQJSWKEKV-QFIPXVFZSA-N 1 2 526.546 2.627 50 30 KFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000008858445 553168978 /nfs/dbraw/zinc/16/89/78/553168978.db2.gz FHUWKJASAAPQOW-HSZRJFAPSA-N 1 2 511.531 2.913 50 30 KFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000008858446 553168993 /nfs/dbraw/zinc/16/89/93/553168993.db2.gz FHUWKJASAAPQOW-QHCPKHFHSA-N 1 2 511.531 2.913 50 30 KFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000008858449 553169061 /nfs/dbraw/zinc/16/90/61/553169061.db2.gz GFEVUCPXXRNLGX-HSZRJFAPSA-N 1 2 511.531 2.913 50 30 KFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000008858450 553168971 /nfs/dbraw/zinc/16/89/71/553168971.db2.gz GFEVUCPXXRNLGX-QHCPKHFHSA-N 1 2 511.531 2.913 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C ZINC000008895870 553178089 /nfs/dbraw/zinc/17/80/89/553178089.db2.gz MHKMITYDJKVZOY-JOCHJYFZSA-N 1 2 526.546 2.627 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1C ZINC000008895877 553178237 /nfs/dbraw/zinc/17/82/37/553178237.db2.gz MHKMITYDJKVZOY-QFIPXVFZSA-N 1 2 526.546 2.627 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C ZINC000008895892 553178618 /nfs/dbraw/zinc/17/86/18/553178618.db2.gz FEQASOQJSWKEKV-JOCHJYFZSA-N 1 2 526.546 2.627 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OC)cc2)c1C ZINC000008895909 553178625 /nfs/dbraw/zinc/17/86/25/553178625.db2.gz BAZOKIVVSGVUGY-HSZRJFAPSA-N 1 2 511.575 2.727 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(OC)cc2)c1C ZINC000008895913 553178628 /nfs/dbraw/zinc/17/86/28/553178628.db2.gz BAZOKIVVSGVUGY-QHCPKHFHSA-N 1 2 511.575 2.727 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(OC)c2)c1C ZINC000008895919 553178631 /nfs/dbraw/zinc/17/86/31/553178631.db2.gz UDUKXIBIYZJSTC-HSZRJFAPSA-N 1 2 511.575 2.727 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(OC)c2)c1C ZINC000008895926 553178592 /nfs/dbraw/zinc/17/85/92/553178592.db2.gz UDUKXIBIYZJSTC-QHCPKHFHSA-N 1 2 511.575 2.727 50 30 KFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 ZINC000008896946 553179148 /nfs/dbraw/zinc/17/91/48/553179148.db2.gz NNXSTXXJWINBID-HSZRJFAPSA-N 1 2 509.515 2.667 50 30 KFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2 ZINC000008897029 553179415 /nfs/dbraw/zinc/17/94/15/553179415.db2.gz HXENEXZWLWMURC-HSZRJFAPSA-N 1 2 509.515 2.667 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2OC)c1C ZINC000008897347 553179648 /nfs/dbraw/zinc/17/96/48/553179648.db2.gz UQYXSUBDPMQHQP-HSZRJFAPSA-N 1 2 511.575 2.727 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2OC)c1C ZINC000008897353 553179674 /nfs/dbraw/zinc/17/96/74/553179674.db2.gz UQYXSUBDPMQHQP-QHCPKHFHSA-N 1 2 511.575 2.727 50 30 KFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2 ZINC000008915056 553186125 /nfs/dbraw/zinc/18/61/25/553186125.db2.gz AFNOCHBMPKNGKJ-AYWGPLOBSA-N 1 2 509.515 2.510 50 30 KFEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@]23c2ccccc2N(C)C3=O)cc1 ZINC000009328646 553242016 /nfs/dbraw/zinc/24/20/16/553242016.db2.gz VXXWNMHHBQTPPC-YCRBRLKKSA-N 1 2 519.598 2.750 50 30 KFEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@]23c2ccccc2N(C)C3=O)cc1 ZINC000009328648 553242014 /nfs/dbraw/zinc/24/20/14/553242014.db2.gz VXXWNMHHBQTPPC-QAMYEIQESA-N 1 2 519.598 2.750 50 30 KFEALO CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009334424 553243046 /nfs/dbraw/zinc/24/30/46/553243046.db2.gz DAXZTUWCOFFTRA-UVDRRRQGSA-N 1 2 525.602 2.961 50 30 KFEALO CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009353651 553245540 /nfs/dbraw/zinc/24/55/40/553245540.db2.gz DAXZTUWCOFFTRA-ZZIWUOEGSA-N 1 2 525.602 2.961 50 30 KFEALO COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000009375193 553251143 /nfs/dbraw/zinc/25/11/43/553251143.db2.gz SIQIIUCHWMPUNP-NPJIAGGLSA-N 1 2 524.570 2.619 50 30 KFEALO COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000009375196 553251094 /nfs/dbraw/zinc/25/10/94/553251094.db2.gz SIQIIUCHWMPUNP-IUKMQXEJSA-N 1 2 524.570 2.619 50 30 KFEALO CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000009403634 553255357 /nfs/dbraw/zinc/25/53/57/553255357.db2.gz ZTKXKIQDGOIIGT-PWBNPAGMSA-N 1 2 501.539 2.707 50 30 KFEALO C=C(C)[C@@H]1CC=C(C[N@H+]2C[C@@H](n3nnc(C(=O)OC)c3C(=O)OC)C[C@H]2C(=O)NCc2ccco2)CC1 ZINC000011974661 553349704 /nfs/dbraw/zinc/34/97/04/553349704.db2.gz KLBALVPTAONOCM-DYXWJJEUSA-N 1 2 511.579 2.679 50 30 KFEALO C=C(C)[C@@H]1CC=C(C[N@@H+]2C[C@@H](n3nnc(C(=O)OC)c3C(=O)OC)C[C@H]2C(=O)NCc2ccco2)CC1 ZINC000011974661 553349701 /nfs/dbraw/zinc/34/97/01/553349701.db2.gz KLBALVPTAONOCM-DYXWJJEUSA-N 1 2 511.579 2.679 50 30 KFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 ZINC000013711632 553486017 /nfs/dbraw/zinc/48/60/17/553486017.db2.gz NNXSTXXJWINBID-QHCPKHFHSA-N 1 2 509.515 2.667 50 30 KFEALO COc1c(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CC[NH+](C)CC3)n2)cccc1[N+](=O)[O-] ZINC000014921271 553521527 /nfs/dbraw/zinc/52/15/27/553521527.db2.gz STZJNLISKVMHRU-OEAKJJBVSA-N 1 2 508.499 2.638 50 30 KFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1F ZINC000016729126 553575583 /nfs/dbraw/zinc/57/55/83/553575583.db2.gz OJTGWVOSEZPTNG-HSZRJFAPSA-N 1 2 500.523 2.849 50 30 KFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)cc1F ZINC000016729129 553575567 /nfs/dbraw/zinc/57/55/67/553575567.db2.gz OJTGWVOSEZPTNG-QHCPKHFHSA-N 1 2 500.523 2.849 50 30 KFEALO COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000016730980 553576901 /nfs/dbraw/zinc/57/69/01/553576901.db2.gz TYYNRHONODIEDA-QHCPKHFHSA-N 1 2 512.534 2.922 50 30 KFEALO COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000016730983 553576931 /nfs/dbraw/zinc/57/69/31/553576931.db2.gz TYYNRHONODIEDA-HSZRJFAPSA-N 1 2 512.534 2.922 50 30 KFEALO CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000016741239 553579608 /nfs/dbraw/zinc/57/96/08/553579608.db2.gz DOTJSSCZNSJYTP-MUUNZHRXSA-N 1 2 507.562 2.955 50 30 KFEALO CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000016741240 553579598 /nfs/dbraw/zinc/57/95/98/553579598.db2.gz DOTJSSCZNSJYTP-NDEPHWFRSA-N 1 2 507.562 2.955 50 30 KFEALO COc1ccc2[nH]cc(CCNC(NC(O)=CSc3nnc(N)s3)=[NH+]c3nc(C)cc(C)n3)c2c1 ZINC000018063619 553602782 /nfs/dbraw/zinc/60/27/82/553602782.db2.gz OIOBUFILZAMUCQ-UHFFFAOYSA-N 1 2 511.637 2.936 50 30 KFEALO CC[NH+]1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1 ZINC000019891189 553630158 /nfs/dbraw/zinc/63/01/58/553630158.db2.gz AWRKOVBQJOYUJX-UHFFFAOYSA-N 1 2 504.406 2.656 50 30 KFEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020025497 553663491 /nfs/dbraw/zinc/66/34/91/553663491.db2.gz RIZIMAUAJTXEGN-XMMPIXPASA-N 1 2 527.643 2.546 50 30 KFEALO Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020025500 553663507 /nfs/dbraw/zinc/66/35/07/553663507.db2.gz RIZIMAUAJTXEGN-DEOSSOPVSA-N 1 2 527.643 2.546 50 30 KFEALO COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000020219302 553614815 /nfs/dbraw/zinc/61/48/15/553614815.db2.gz ZAFQWJIVFNDCME-VWLOTQADSA-N 1 2 524.570 2.776 50 30 KFEALO COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000020219303 553614825 /nfs/dbraw/zinc/61/48/25/553614825.db2.gz ZAFQWJIVFNDCME-RUZDIDTESA-N 1 2 524.570 2.776 50 30 KFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2 ZINC000020229797 553617069 /nfs/dbraw/zinc/61/70/69/553617069.db2.gz HXENEXZWLWMURC-QHCPKHFHSA-N 1 2 509.515 2.667 50 30 KFEALO CN(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020267771 553630642 /nfs/dbraw/zinc/63/06/42/553630642.db2.gz OVWKEJKZURVFBD-VWLOTQADSA-N 1 2 507.587 2.824 50 30 KFEALO CN(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020267773 553630748 /nfs/dbraw/zinc/63/07/48/553630748.db2.gz OVWKEJKZURVFBD-RUZDIDTESA-N 1 2 507.587 2.824 50 30 KFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c(O)c1 ZINC000020309470 553636813 /nfs/dbraw/zinc/63/68/13/553636813.db2.gz HIXPRDORZFFXSW-XMMPIXPASA-N 1 2 512.559 2.719 50 30 KFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c(O)c1 ZINC000020309472 553636706 /nfs/dbraw/zinc/63/67/06/553636706.db2.gz HIXPRDORZFFXSW-DEOSSOPVSA-N 1 2 512.559 2.719 50 30 KFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c(O)c1 ZINC000020309480 553636893 /nfs/dbraw/zinc/63/68/93/553636893.db2.gz AJXWQYYTUUDVGX-XMMPIXPASA-N 1 2 512.559 2.719 50 30 KFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c(O)c1 ZINC000020309483 553636933 /nfs/dbraw/zinc/63/69/33/553636933.db2.gz AJXWQYYTUUDVGX-DEOSSOPVSA-N 1 2 512.559 2.719 50 30 KFEALO CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000020358883 553642923 /nfs/dbraw/zinc/64/29/23/553642923.db2.gz UCTIJCMZCAQRQK-MUUNZHRXSA-N 1 2 501.539 2.864 50 30 KFEALO CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000020358885 553642950 /nfs/dbraw/zinc/64/29/50/553642950.db2.gz UCTIJCMZCAQRQK-NDEPHWFRSA-N 1 2 501.539 2.864 50 30 KFEALO COc1cccc([C@@H](C[NH+]2CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023447506 553781163 /nfs/dbraw/zinc/78/11/63/553781163.db2.gz QRFYUHXQLQXCFE-RUZDIDTESA-N 1 2 509.632 2.873 50 30 KFEALO COc1cccc([C@H](C[NH+]2CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023447509 553781172 /nfs/dbraw/zinc/78/11/72/553781172.db2.gz QRFYUHXQLQXCFE-VWLOTQADSA-N 1 2 509.632 2.873 50 30 KFEALO C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024147114 553789159 /nfs/dbraw/zinc/78/91/59/553789159.db2.gz HOBMDGYMXFFDOC-MUUNZHRXSA-N 1 2 505.546 2.813 50 30 KFEALO C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024147119 553789043 /nfs/dbraw/zinc/78/90/43/553789043.db2.gz HOBMDGYMXFFDOC-NDEPHWFRSA-N 1 2 505.546 2.813 50 30 KFEALO C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OC)c(C)c1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024147256 553789346 /nfs/dbraw/zinc/78/93/46/553789346.db2.gz CSGXULONNRXZTH-SSEXGKCCSA-N 1 2 531.609 2.991 50 30 KFEALO C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OC)c(C)c1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024147260 553789362 /nfs/dbraw/zinc/78/93/62/553789362.db2.gz CSGXULONNRXZTH-PMERELPUSA-N 1 2 531.609 2.991 50 30 KFEALO CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024147518 553789650 /nfs/dbraw/zinc/78/96/50/553789650.db2.gz PRDFFGTWDYRZGJ-GDLZYMKVSA-N 1 2 519.598 2.907 50 30 KFEALO CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024147522 553789687 /nfs/dbraw/zinc/78/96/87/553789687.db2.gz PRDFFGTWDYRZGJ-LJAQVGFWSA-N 1 2 519.598 2.907 50 30 KFEALO CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024147550 553789702 /nfs/dbraw/zinc/78/97/02/553789702.db2.gz BFXHFCBAWZFZSG-MUUNZHRXSA-N 1 2 505.571 2.517 50 30 KFEALO CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024147554 553789720 /nfs/dbraw/zinc/78/97/20/553789720.db2.gz BFXHFCBAWZFZSG-NDEPHWFRSA-N 1 2 505.571 2.517 50 30 KFEALO C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024147566 553789677 /nfs/dbraw/zinc/78/96/77/553789677.db2.gz PIOATSOIOWIIMR-GDLZYMKVSA-N 1 2 501.583 2.982 50 30 KFEALO C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024147570 553789661 /nfs/dbraw/zinc/78/96/61/553789661.db2.gz PIOATSOIOWIIMR-LJAQVGFWSA-N 1 2 501.583 2.982 50 30 KFEALO C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024147671 553789664 /nfs/dbraw/zinc/78/96/64/553789664.db2.gz NVSXMUGHHNXCLH-GDLZYMKVSA-N 1 2 517.582 2.683 50 30 KFEALO C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024147675 553789715 /nfs/dbraw/zinc/78/97/15/553789715.db2.gz NVSXMUGHHNXCLH-LJAQVGFWSA-N 1 2 517.582 2.683 50 30 KFEALO CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024192893 553789928 /nfs/dbraw/zinc/78/99/28/553789928.db2.gz UALWDMANWYWMPD-WWOZWPLTSA-N 1 2 531.609 2.831 50 30 KFEALO CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024192894 553789934 /nfs/dbraw/zinc/78/99/34/553789934.db2.gz UALWDMANWYWMPD-ADSBAMQRSA-N 1 2 531.609 2.831 50 30 KFEALO CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024192895 553790065 /nfs/dbraw/zinc/79/00/65/553790065.db2.gz UALWDMANWYWMPD-HZAQMHFWSA-N 1 2 531.609 2.831 50 30 KFEALO CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024192896 553789967 /nfs/dbraw/zinc/78/99/67/553789967.db2.gz UALWDMANWYWMPD-QTEAWJPNSA-N 1 2 531.609 2.831 50 30 KFEALO CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OC)c(C)c1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024192899 553789997 /nfs/dbraw/zinc/78/99/97/553789997.db2.gz IHYIARNHFRIBFD-GDLZYMKVSA-N 1 2 519.598 2.825 50 30 KFEALO CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OC)c(C)c1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000024192900 553789981 /nfs/dbraw/zinc/78/99/81/553789981.db2.gz IHYIARNHFRIBFD-LJAQVGFWSA-N 1 2 519.598 2.825 50 30 KFEALO CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccco2)cc1 ZINC000026779479 553820890 /nfs/dbraw/zinc/82/08/90/553820890.db2.gz PUOSVIJKNDZBPF-HSZRJFAPSA-N 1 2 531.631 2.611 50 30 KFEALO CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccco2)cc1 ZINC000026779481 553820816 /nfs/dbraw/zinc/82/08/16/553820816.db2.gz PUOSVIJKNDZBPF-QHCPKHFHSA-N 1 2 531.631 2.611 50 30 KFEALO C=CCN(CC=C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1 ZINC000033033239 553892055 /nfs/dbraw/zinc/89/20/55/553892055.db2.gz KLVOZEIYQBVHIZ-UHFFFAOYSA-N 1 2 500.621 2.728 50 30 KFEALO CN(C)c1nc(N2CCN(c3ccccc3F)CC2)[nH+]c2c1CN(S(=O)(=O)c1ccccc1C#N)CC2 ZINC000034676865 553983249 /nfs/dbraw/zinc/98/32/49/553983249.db2.gz MXWAMYDMZVJELD-UHFFFAOYSA-N 1 2 521.622 2.627 50 30 KFEALO CCN(C)c1nc(N2CCN(c3ccccc3)CC2)[nH+]c2c1CN(S(=O)(=O)c1ccccc1C#N)CC2 ZINC000034676882 553983269 /nfs/dbraw/zinc/98/32/69/553983269.db2.gz MRKVFJJWIZZTGH-UHFFFAOYSA-N 1 2 517.659 2.878 50 30 KFEALO N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@H](C(=O)NCC[NH+]3CCOCC3)[C@@H]2C1 ZINC000035908020 554092329 /nfs/dbraw/zinc/09/23/29/554092329.db2.gz LBLAQDVZEZSNJO-DHLKQENFSA-N 1 2 513.564 2.893 50 30 KFEALO CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1OCC ZINC000036034657 554146301 /nfs/dbraw/zinc/14/63/01/554146301.db2.gz ANAGBVHKJZAQHO-UHFFFAOYSA-N 1 2 502.593 2.553 50 30 KFEALO C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCn1cc[nH+]c1 ZINC000070697573 553613047 /nfs/dbraw/zinc/61/30/47/553613047.db2.gz RYQGATQKZXBYNI-QBRHEHFTSA-N 1 2 569.699 2.516 50 30 biogenic KFEALO CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1O ZINC000070708178 553632262 /nfs/dbraw/zinc/63/22/62/553632262.db2.gz WTQHODYWVQKVNY-KGNAFCFWSA-N 1 2 605.769 2.688 50 30 biogenic KFEALO CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1O ZINC000070708180 553632318 /nfs/dbraw/zinc/63/23/18/553632318.db2.gz WTQHODYWVQKVNY-PHFHZPEPSA-N 1 2 605.769 2.688 50 30 biogenic KFEALO CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O ZINC000070708185 553632320 /nfs/dbraw/zinc/63/23/20/553632320.db2.gz WTQHODYWVQKVNY-DPZIMOFUSA-N 1 2 605.769 2.688 50 30 biogenic KFEALO CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O ZINC000070708188 553632256 /nfs/dbraw/zinc/63/22/56/553632256.db2.gz WTQHODYWVQKVNY-HJIRBWMQSA-N 1 2 605.769 2.688 50 30 biogenic KFEALO CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(Br)cc1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000097939529 553759720 /nfs/dbraw/zinc/75/97/20/553759720.db2.gz RERMUXIDMZSDKJ-AREMUKBSSA-N 1 2 540.414 2.880 50 30 KFEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000097951215 553807744 /nfs/dbraw/zinc/80/77/44/553807744.db2.gz BKJBQDWASQGCBI-HSZRJFAPSA-N 1 2 548.061 2.891 50 30 KFEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000097951216 553807814 /nfs/dbraw/zinc/80/78/14/553807814.db2.gz BKJBQDWASQGCBI-QHCPKHFHSA-N 1 2 548.061 2.891 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c1C ZINC000097952989 553818437 /nfs/dbraw/zinc/81/84/37/553818437.db2.gz OKLUCESKFJNVHM-XMMPIXPASA-N 1 2 541.601 2.736 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c1C ZINC000097952990 553818502 /nfs/dbraw/zinc/81/85/02/553818502.db2.gz OKLUCESKFJNVHM-DEOSSOPVSA-N 1 2 541.601 2.736 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(=O)OC)cc2)c1C ZINC000097953147 553819768 /nfs/dbraw/zinc/81/97/68/553819768.db2.gz QTXJXBQRHITFRA-HSZRJFAPSA-N 1 2 539.585 2.505 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(=O)OC)cc2)c1C ZINC000097953148 553819789 /nfs/dbraw/zinc/81/97/89/553819789.db2.gz QTXJXBQRHITFRA-QHCPKHFHSA-N 1 2 539.585 2.505 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c1C ZINC000097953939 553819995 /nfs/dbraw/zinc/81/99/95/553819995.db2.gz HQWGNAUJFXRFMB-XMMPIXPASA-N 1 2 541.601 2.736 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c1C ZINC000097953940 553819981 /nfs/dbraw/zinc/81/99/81/553819981.db2.gz HQWGNAUJFXRFMB-DEOSSOPVSA-N 1 2 541.601 2.736 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(OC)c2OC)c1C ZINC000097953966 553820462 /nfs/dbraw/zinc/82/04/62/553820462.db2.gz IBPFKDNYPCKFIT-HSZRJFAPSA-N 1 2 541.601 2.736 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(OC)c2OC)c1C ZINC000097953967 553820455 /nfs/dbraw/zinc/82/04/55/553820455.db2.gz IBPFKDNYPCKFIT-QHCPKHFHSA-N 1 2 541.601 2.736 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C ZINC000097967146 553914509 /nfs/dbraw/zinc/91/45/09/553914509.db2.gz DSIVPTVWLWZJQS-DEOSSOPVSA-N 1 2 571.627 2.745 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C ZINC000097967147 553914418 /nfs/dbraw/zinc/91/44/18/553914418.db2.gz DSIVPTVWLWZJQS-XMMPIXPASA-N 1 2 571.627 2.745 50 30 KFEALO COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc(OC)c1OC ZINC000097969598 553942684 /nfs/dbraw/zinc/94/26/84/553942684.db2.gz DTYNHPIRBJSNMK-RUZDIDTESA-N 1 2 554.596 2.784 50 30 KFEALO COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc(OC)c1OC ZINC000097969599 553943009 /nfs/dbraw/zinc/94/30/09/553943009.db2.gz DTYNHPIRBJSNMK-VWLOTQADSA-N 1 2 554.596 2.784 50 30 KFEALO O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000097986822 554026000 /nfs/dbraw/zinc/02/60/00/554026000.db2.gz SJPVXORKBCIOKW-YADHBBJMSA-N 1 2 535.091 2.666 50 30 KFEALO O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000097986823 554026018 /nfs/dbraw/zinc/02/60/18/554026018.db2.gz SJPVXORKBCIOKW-VXKWHMMOSA-N 1 2 535.091 2.666 50 30 KFEALO O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000097986824 554025993 /nfs/dbraw/zinc/02/59/93/554025993.db2.gz SJPVXORKBCIOKW-FGZHOGPDSA-N 1 2 535.091 2.666 50 30 KFEALO O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000097986825 554025991 /nfs/dbraw/zinc/02/59/91/554025991.db2.gz SJPVXORKBCIOKW-FCHUYYIVSA-N 1 2 535.091 2.666 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OC)cc2OC)c1C ZINC000098046629 554141644 /nfs/dbraw/zinc/14/16/44/554141644.db2.gz DNNMEXAZZPBIKM-XMMPIXPASA-N 1 2 541.601 2.736 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(OC)cc2OC)c1C ZINC000098046630 554141615 /nfs/dbraw/zinc/14/16/15/554141615.db2.gz DNNMEXAZZPBIKM-DEOSSOPVSA-N 1 2 541.601 2.736 50 30 KFEALO CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000098046827 554144165 /nfs/dbraw/zinc/14/41/65/554144165.db2.gz FSCOEFXFNPAZDZ-PMERELPUSA-N 1 2 547.608 2.669 50 30 KFEALO CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000098046828 554144004 /nfs/dbraw/zinc/14/40/04/554144004.db2.gz FSCOEFXFNPAZDZ-SSEXGKCCSA-N 1 2 547.608 2.669 50 30 KFEALO C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000098047160 554147360 /nfs/dbraw/zinc/14/73/60/554147360.db2.gz XQNCETRQFQQIMP-QJWGWKRISA-N 1 2 543.620 2.997 50 30 KFEALO C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000098047161 554147440 /nfs/dbraw/zinc/14/74/40/554147440.db2.gz XQNCETRQFQQIMP-GEFUHLBYSA-N 1 2 543.620 2.997 50 30 KFEALO C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000098047162 554147366 /nfs/dbraw/zinc/14/73/66/554147366.db2.gz XQNCETRQFQQIMP-PLTNMMHCSA-N 1 2 543.620 2.997 50 30 KFEALO C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000098047163 554147372 /nfs/dbraw/zinc/14/73/72/554147372.db2.gz XQNCETRQFQQIMP-PKHCJMHPSA-N 1 2 543.620 2.997 50 30 KFEALO CSc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000098047190 554147662 /nfs/dbraw/zinc/14/76/62/554147662.db2.gz XHOMTCQMCLWGAE-XMMPIXPASA-N 1 2 559.710 2.959 50 30 KFEALO CSc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000098047191 554147641 /nfs/dbraw/zinc/14/76/41/554147641.db2.gz XHOMTCQMCLWGAE-DEOSSOPVSA-N 1 2 559.710 2.959 50 30 KFEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000098047194 554147695 /nfs/dbraw/zinc/14/76/95/554147695.db2.gz QMOKXHOEMQWLPW-RUZDIDTESA-N 1 2 541.670 2.800 50 30 KFEALO CCc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000098047195 554147687 /nfs/dbraw/zinc/14/76/87/554147687.db2.gz QMOKXHOEMQWLPW-VWLOTQADSA-N 1 2 541.670 2.800 50 30 KFEALO CCc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000098047929 554157652 /nfs/dbraw/zinc/15/76/52/554157652.db2.gz JOYZVCNTTBZIKJ-RUZDIDTESA-N 1 2 541.670 2.800 50 30 KFEALO CCc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000098047930 554157684 /nfs/dbraw/zinc/15/76/84/554157684.db2.gz JOYZVCNTTBZIKJ-VWLOTQADSA-N 1 2 541.670 2.800 50 30 KFEALO CCc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000098047957 554158068 /nfs/dbraw/zinc/15/80/68/554158068.db2.gz ZRBRROGLNVNEIR-HHHXNRCGSA-N 1 2 583.707 2.571 50 30 KFEALO CCc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000098047958 554157987 /nfs/dbraw/zinc/15/79/87/554157987.db2.gz ZRBRROGLNVNEIR-MHZLTWQESA-N 1 2 583.707 2.571 50 30 KFEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000098050297 554173706 /nfs/dbraw/zinc/17/37/06/554173706.db2.gz UPQKNNADOAZFCP-HHHXNRCGSA-N 1 2 599.706 2.811 50 30 KFEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000098050298 554173664 /nfs/dbraw/zinc/17/36/64/554173664.db2.gz UPQKNNADOAZFCP-MHZLTWQESA-N 1 2 599.706 2.811 50 30 KFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098050328 554173514 /nfs/dbraw/zinc/17/35/14/554173514.db2.gz PPMAQZBEBIFAEW-RUZDIDTESA-N 1 2 634.549 2.771 50 30 KFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098050329 554173997 /nfs/dbraw/zinc/17/39/97/554173997.db2.gz PPMAQZBEBIFAEW-VWLOTQADSA-N 1 2 634.549 2.771 50 30 KFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100724385 554456245 /nfs/dbraw/zinc/45/62/45/554456245.db2.gz HRMBXBPRKYRNQN-RUZDIDTESA-N 1 2 590.098 2.662 50 30 KFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100724388 554456209 /nfs/dbraw/zinc/45/62/09/554456209.db2.gz HRMBXBPRKYRNQN-VWLOTQADSA-N 1 2 590.098 2.662 50 30 KFEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Br)c2)cc1 ZINC000101101132 554588052 /nfs/dbraw/zinc/58/80/52/554588052.db2.gz DFLHEUULMFXPDC-AYWGPLOBSA-N 1 2 592.512 2.843 50 30 KFEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000101101133 554588069 /nfs/dbraw/zinc/58/80/69/554588069.db2.gz DFLHEUULMFXPDC-ZHHPLPSFSA-N 1 2 592.512 2.843 50 30 KFEALO C=CCN1C(=O)N[C@H](c2ccc(C(F)(F)F)cc2)C(C(=O)OCC)=C1C[N@H+]1CCCN(C(=O)COC)CC1 ZINC000101236329 554690880 /nfs/dbraw/zinc/69/08/80/554690880.db2.gz PNABRGAUMZCSIF-HSZRJFAPSA-N 1 2 538.567 2.956 50 30 KFEALO C=CCN1C(=O)N[C@H](c2ccc(C(F)(F)F)cc2)C(C(=O)OCC)=C1C[N@@H+]1CCCN(C(=O)COC)CC1 ZINC000101236329 554690878 /nfs/dbraw/zinc/69/08/78/554690878.db2.gz PNABRGAUMZCSIF-HSZRJFAPSA-N 1 2 538.567 2.956 50 30 KFEALO C=CCN1C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)C(C(=O)OCC)=C1C[N@H+]1CCCN(C(=O)COC)CC1 ZINC000101236331 554690924 /nfs/dbraw/zinc/69/09/24/554690924.db2.gz PNABRGAUMZCSIF-QHCPKHFHSA-N 1 2 538.567 2.956 50 30 KFEALO C=CCN1C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)C(C(=O)OCC)=C1C[N@@H+]1CCCN(C(=O)COC)CC1 ZINC000101236331 554690922 /nfs/dbraw/zinc/69/09/22/554690922.db2.gz PNABRGAUMZCSIF-QHCPKHFHSA-N 1 2 538.567 2.956 50 30 KFEALO C=CCOc1ccccc1C[N@H+]1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000101320015 1059003736 /nfs/dbraw/zinc/00/37/36/1059003736.db2.gz JXCBBBZZMVRFDM-RSXGOPAZSA-N 1 2 530.629 2.794 50 30 KFEALO C=CCOc1ccccc1C[N@@H+]1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000101320015 1059003718 /nfs/dbraw/zinc/00/37/18/1059003718.db2.gz JXCBBBZZMVRFDM-RSXGOPAZSA-N 1 2 530.629 2.794 50 30 KFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000101337318 554734328 /nfs/dbraw/zinc/73/43/28/554734328.db2.gz FNQYAIDQMZFGJC-RUZDIDTESA-N 1 2 557.644 2.911 50 30 KFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1F)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000101337321 554734272 /nfs/dbraw/zinc/73/42/72/554734272.db2.gz FNQYAIDQMZFGJC-VWLOTQADSA-N 1 2 557.644 2.911 50 30 KFEALO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@H]1c1cc(OC)cc(OC)c1 ZINC000102034966 554869128 /nfs/dbraw/zinc/86/91/28/554869128.db2.gz KKIXDNMKQQZDLL-VWLOTQADSA-N 1 2 542.658 2.846 50 30 KFEALO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@@H]1c1cc(OC)cc(OC)c1 ZINC000102034969 554869030 /nfs/dbraw/zinc/86/90/30/554869030.db2.gz KKIXDNMKQQZDLL-RUZDIDTESA-N 1 2 542.658 2.846 50 30 KFEALO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@H]1c1cc(OC)ccc1OC ZINC000102042261 554869801 /nfs/dbraw/zinc/86/98/01/554869801.db2.gz QPVHRHPCNFJCPM-VWLOTQADSA-N 1 2 542.658 2.846 50 30 KFEALO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@@H]1c1cc(OC)ccc1OC ZINC000102042264 554869734 /nfs/dbraw/zinc/86/97/34/554869734.db2.gz QPVHRHPCNFJCPM-RUZDIDTESA-N 1 2 542.658 2.846 50 30 KFEALO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@H]1c1ccc(OC)c(OC)c1 ZINC000102042272 554869815 /nfs/dbraw/zinc/86/98/15/554869815.db2.gz SHFWULMBJZOFNB-VWLOTQADSA-N 1 2 542.658 2.846 50 30 KFEALO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102042277 554869795 /nfs/dbraw/zinc/86/97/95/554869795.db2.gz SHFWULMBJZOFNB-RUZDIDTESA-N 1 2 542.658 2.846 50 30 KFEALO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@H]1c1ccc(OC)cc1OC ZINC000102042342 554869830 /nfs/dbraw/zinc/86/98/30/554869830.db2.gz CUKIZLSOVKCXKF-VWLOTQADSA-N 1 2 542.658 2.846 50 30 KFEALO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@@H]1c1ccc(OC)cc1OC ZINC000102042346 554869741 /nfs/dbraw/zinc/86/97/41/554869741.db2.gz CUKIZLSOVKCXKF-RUZDIDTESA-N 1 2 542.658 2.846 50 30 KFEALO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@H]1c1cccc(OC)c1OC ZINC000102042446 554869701 /nfs/dbraw/zinc/86/97/01/554869701.db2.gz IJYGANMPISOMSA-DEOSSOPVSA-N 1 2 542.658 2.846 50 30 KFEALO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@@H]1c1cccc(OC)c1OC ZINC000102042451 554869834 /nfs/dbraw/zinc/86/98/34/554869834.db2.gz IJYGANMPISOMSA-XMMPIXPASA-N 1 2 542.658 2.846 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(OC)c2OC)c1C ZINC000102490883 554939079 /nfs/dbraw/zinc/93/90/79/554939079.db2.gz HKQLUNSASHGGBW-BUANBSPESA-N 1 2 541.601 2.579 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(OC)c2OC)c1C ZINC000102490892 554939175 /nfs/dbraw/zinc/93/91/75/554939175.db2.gz HKQLUNSASHGGBW-COUQNMRISA-N 1 2 541.601 2.579 50 30 KFEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102499747 554942319 /nfs/dbraw/zinc/94/23/19/554942319.db2.gz AAHFQEFVAXVDAV-BUANBSPESA-N 1 2 505.531 2.695 50 30 KFEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102499757 554942190 /nfs/dbraw/zinc/94/21/90/554942190.db2.gz AAHFQEFVAXVDAV-COUQNMRISA-N 1 2 505.531 2.695 50 30 KFEALO COc1cccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC ZINC000102508574 554945560 /nfs/dbraw/zinc/94/55/60/554945560.db2.gz OCTLVRGHRPHAAO-UVDRRRQGSA-N 1 2 520.586 2.804 50 30 KFEALO COc1cccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC ZINC000102508583 554945526 /nfs/dbraw/zinc/94/55/26/554945526.db2.gz OCTLVRGHRPHAAO-ZZIWUOEGSA-N 1 2 520.586 2.804 50 30 KFEALO COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000102514194 554947213 /nfs/dbraw/zinc/94/72/13/554947213.db2.gz CVAOCSMYEQTDCC-QKJBWNOYSA-N 1 2 520.586 2.804 50 30 KFEALO COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000102514204 554947279 /nfs/dbraw/zinc/94/72/79/554947279.db2.gz CVAOCSMYEQTDCC-KQAPWQHSSA-N 1 2 520.586 2.804 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(OC)cc2)c1C ZINC000102517781 554948776 /nfs/dbraw/zinc/94/87/76/554948776.db2.gz JMUAMRXDRRZERS-BUANBSPESA-N 1 2 511.575 2.571 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OC)cc2)c1C ZINC000102517791 554948725 /nfs/dbraw/zinc/94/87/25/554948725.db2.gz JMUAMRXDRRZERS-COUQNMRISA-N 1 2 511.575 2.571 50 30 KFEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(OC)c2)c1C ZINC000102519935 554949369 /nfs/dbraw/zinc/94/93/69/554949369.db2.gz MAXNRGIRISNCPM-UVDRRRQGSA-N 1 2 525.602 2.961 50 30 KFEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(OC)c2)c1C ZINC000102519942 554949352 /nfs/dbraw/zinc/94/93/52/554949352.db2.gz MAXNRGIRISNCPM-ZZIWUOEGSA-N 1 2 525.602 2.961 50 30 KFEALO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@H]1c1ccccc1OC ZINC000102531273 554953904 /nfs/dbraw/zinc/95/39/04/554953904.db2.gz ZDBKBFOZSTYEID-DEOSSOPVSA-N 1 2 512.632 2.838 50 30 KFEALO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@@H]1c1ccccc1OC ZINC000102531275 554953933 /nfs/dbraw/zinc/95/39/33/554953933.db2.gz ZDBKBFOZSTYEID-XMMPIXPASA-N 1 2 512.632 2.838 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C ZINC000102534149 554955085 /nfs/dbraw/zinc/95/50/85/554955085.db2.gz JVTFBHMVPZODEE-UVDRRRQGSA-N 1 2 571.627 2.588 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C ZINC000102534154 554955057 /nfs/dbraw/zinc/95/50/57/554955057.db2.gz JVTFBHMVPZODEE-ZZIWUOEGSA-N 1 2 571.627 2.588 50 30 KFEALO COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000102539587 554957064 /nfs/dbraw/zinc/95/70/64/554957064.db2.gz XRGABPIROGJINW-MRJHHRETSA-N 1 2 501.605 2.921 50 30 KFEALO COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000102539596 554957042 /nfs/dbraw/zinc/95/70/42/554957042.db2.gz XRGABPIROGJINW-JBCNATCCSA-N 1 2 501.605 2.921 50 30 KFEALO COc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000102539871 554956980 /nfs/dbraw/zinc/95/69/80/554956980.db2.gz WQRUZVJLBRWEDL-QKJBWNOYSA-N 1 2 520.586 2.804 50 30 KFEALO COc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000102539879 554957037 /nfs/dbraw/zinc/95/70/37/554957037.db2.gz WQRUZVJLBRWEDL-KQAPWQHSSA-N 1 2 520.586 2.804 50 30 KFEALO COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102551123 554961952 /nfs/dbraw/zinc/96/19/52/554961952.db2.gz ZASUBYWYPQBWAZ-ZHHPLPSFSA-N 1 2 503.511 2.953 50 30 KFEALO COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102551128 554962013 /nfs/dbraw/zinc/96/20/13/554962013.db2.gz ZASUBYWYPQBWAZ-AYWGPLOBSA-N 1 2 503.511 2.953 50 30 KFEALO COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC ZINC000102696908 555011379 /nfs/dbraw/zinc/01/13/79/555011379.db2.gz LRSRVHWDTQFOMU-SBXHHDGASA-N 1 2 524.570 2.619 50 30 KFEALO COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC ZINC000102696915 555011299 /nfs/dbraw/zinc/01/12/99/555011299.db2.gz LRSRVHWDTQFOMU-NXLSWJSLSA-N 1 2 524.570 2.619 50 30 KFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 ZINC000102702793 555013336 /nfs/dbraw/zinc/01/33/36/555013336.db2.gz DPDGPEHYIAUAIG-ZHHPLPSFSA-N 1 2 509.515 2.510 50 30 KFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2 ZINC000102708729 555015932 /nfs/dbraw/zinc/01/59/32/555015932.db2.gz AFNOCHBMPKNGKJ-ZHHPLPSFSA-N 1 2 509.515 2.510 50 30 KFEALO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000102726574 555021877 /nfs/dbraw/zinc/02/18/77/555021877.db2.gz BIQHZXRXILYCCW-NPJIAGGLSA-N 1 2 524.570 2.619 50 30 KFEALO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000102726577 555021851 /nfs/dbraw/zinc/02/18/51/555021851.db2.gz BIQHZXRXILYCCW-IUKMQXEJSA-N 1 2 524.570 2.619 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2OC)c1C ZINC000102860636 555090914 /nfs/dbraw/zinc/09/09/14/555090914.db2.gz ACIJGAAUQROBDK-BUANBSPESA-N 1 2 511.575 2.571 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2OC)c1C ZINC000102860639 555090827 /nfs/dbraw/zinc/09/08/27/555090827.db2.gz ACIJGAAUQROBDK-COUQNMRISA-N 1 2 511.575 2.571 50 30 KFEALO COc1cc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc(OC)c1OC ZINC000102861176 555091227 /nfs/dbraw/zinc/09/12/27/555091227.db2.gz DRDMKQHKKXUPJB-MRJHHRETSA-N 1 2 531.631 2.930 50 30 KFEALO COc1cc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc(OC)c1OC ZINC000102861179 555091280 /nfs/dbraw/zinc/09/12/80/555091280.db2.gz DRDMKQHKKXUPJB-JBCNATCCSA-N 1 2 531.631 2.930 50 30 KFEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c1C ZINC000102864104 555093860 /nfs/dbraw/zinc/09/38/60/555093860.db2.gz DAQVHXOTYAVCJO-QKJBWNOYSA-N 1 2 555.628 2.969 50 30 KFEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c1C ZINC000102864106 555093839 /nfs/dbraw/zinc/09/38/39/555093839.db2.gz DAQVHXOTYAVCJO-KQAPWQHSSA-N 1 2 555.628 2.969 50 30 KFEALO COc1ccc(OC)c([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000102865275 555094844 /nfs/dbraw/zinc/09/48/44/555094844.db2.gz DLRHUVIKHARJPU-MRJHHRETSA-N 1 2 501.605 2.921 50 30 KFEALO COc1ccc(OC)c([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000102865280 555094949 /nfs/dbraw/zinc/09/49/49/555094949.db2.gz DLRHUVIKHARJPU-JBCNATCCSA-N 1 2 501.605 2.921 50 30 KFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000102874695 555104935 /nfs/dbraw/zinc/10/49/35/555104935.db2.gz KWRMWEKOIICDBH-AYWGPLOBSA-N 1 2 511.531 2.756 50 30 KFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000102874699 555104906 /nfs/dbraw/zinc/10/49/06/555104906.db2.gz KWRMWEKOIICDBH-ZHHPLPSFSA-N 1 2 511.531 2.756 50 30 KFEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(OC)c2OC)c1C ZINC000102875967 555105947 /nfs/dbraw/zinc/10/59/47/555105947.db2.gz QSODEOVUHIDZHK-UVDRRRQGSA-N 1 2 555.628 2.969 50 30 KFEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(OC)c2OC)c1C ZINC000102875970 555105965 /nfs/dbraw/zinc/10/59/65/555105965.db2.gz QSODEOVUHIDZHK-ZZIWUOEGSA-N 1 2 555.628 2.969 50 30 KFEALO COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102876046 555105915 /nfs/dbraw/zinc/10/59/15/555105915.db2.gz GNFNRUNLILKCRG-UVDRRRQGSA-N 1 2 518.570 2.573 50 30 KFEALO COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102876048 555105887 /nfs/dbraw/zinc/10/58/87/555105887.db2.gz GNFNRUNLILKCRG-ZZIWUOEGSA-N 1 2 518.570 2.573 50 30 KFEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102877506 555106915 /nfs/dbraw/zinc/10/69/15/555106915.db2.gz LUHWWTWVMMEAAC-AYWGPLOBSA-N 1 2 548.061 2.734 50 30 KFEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102877509 555106925 /nfs/dbraw/zinc/10/69/25/555106925.db2.gz LUHWWTWVMMEAAC-ZHHPLPSFSA-N 1 2 548.061 2.734 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(OC)c2)c1C ZINC000102878219 555107515 /nfs/dbraw/zinc/10/75/15/555107515.db2.gz JMWKKSYSLRVEQU-BUANBSPESA-N 1 2 511.575 2.571 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(OC)c2)c1C ZINC000102878222 555107563 /nfs/dbraw/zinc/10/75/63/555107563.db2.gz JMWKKSYSLRVEQU-COUQNMRISA-N 1 2 511.575 2.571 50 30 KFEALO COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC ZINC000102880395 555109336 /nfs/dbraw/zinc/10/93/36/555109336.db2.gz JNNSNMFNWPOWAY-NHFXJNLRSA-N 1 2 501.605 2.921 50 30 KFEALO COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC ZINC000102880400 555109289 /nfs/dbraw/zinc/10/92/89/555109289.db2.gz JNNSNMFNWPOWAY-YDJIHCHBSA-N 1 2 501.605 2.921 50 30 KFEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2OC)c1C ZINC000102881661 555110124 /nfs/dbraw/zinc/11/01/24/555110124.db2.gz REUBWDBSDUTUJR-UVDRRRQGSA-N 1 2 525.602 2.961 50 30 KFEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2OC)c1C ZINC000102881663 555110077 /nfs/dbraw/zinc/11/00/77/555110077.db2.gz REUBWDBSDUTUJR-ZZIWUOEGSA-N 1 2 525.602 2.961 50 30 KFEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(OC)cc2)c1C ZINC000102881837 555110411 /nfs/dbraw/zinc/11/04/11/555110411.db2.gz ZGSTXVHECDQKOQ-UVDRRRQGSA-N 1 2 525.602 2.961 50 30 KFEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OC)cc2)c1C ZINC000102881840 555110463 /nfs/dbraw/zinc/11/04/63/555110463.db2.gz ZGSTXVHECDQKOQ-ZZIWUOEGSA-N 1 2 525.602 2.961 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c1C ZINC000102882143 555110432 /nfs/dbraw/zinc/11/04/32/555110432.db2.gz BDUVGIAOYSUKEN-UVDRRRQGSA-N 1 2 541.601 2.579 50 30 KFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c1C ZINC000102882144 555110428 /nfs/dbraw/zinc/11/04/28/555110428.db2.gz BDUVGIAOYSUKEN-ZZIWUOEGSA-N 1 2 541.601 2.579 50 30 KFEALO COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102882826 555111018 /nfs/dbraw/zinc/11/10/18/555111018.db2.gz OPFZEINYGNKVGT-FYPOKDMHSA-N 1 2 520.582 2.941 50 30 KFEALO COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102882829 555111110 /nfs/dbraw/zinc/11/11/10/555111110.db2.gz OPFZEINYGNKVGT-ONDFOOFZSA-N 1 2 520.582 2.941 50 30 KFEALO COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102882831 555111126 /nfs/dbraw/zinc/11/11/26/555111126.db2.gz OPFZEINYGNKVGT-YJBPAFNHSA-N 1 2 520.582 2.941 50 30 KFEALO COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102882834 555111081 /nfs/dbraw/zinc/11/10/81/555111081.db2.gz OPFZEINYGNKVGT-CRJQIMHWSA-N 1 2 520.582 2.941 50 30 KFEALO COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc(OC)c1OC ZINC000102883678 555112231 /nfs/dbraw/zinc/11/22/31/555112231.db2.gz VSFJXMQNDUQXOD-NPJIAGGLSA-N 1 2 554.596 2.628 50 30 KFEALO COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc(OC)c1OC ZINC000102883680 555112347 /nfs/dbraw/zinc/11/23/47/555112347.db2.gz VSFJXMQNDUQXOD-IUKMQXEJSA-N 1 2 554.596 2.628 50 30 KFEALO C=CC[N@@H+](CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccc(Br)s1 ZINC000102888223 555121099 /nfs/dbraw/zinc/12/10/99/555121099.db2.gz AXZZVVADBSCOOZ-UHFFFAOYSA-N 1 2 528.494 2.836 50 30 KFEALO C=CC[N@H+](CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccc(Br)s1 ZINC000102888223 555121097 /nfs/dbraw/zinc/12/10/97/555121097.db2.gz AXZZVVADBSCOOZ-UHFFFAOYSA-N 1 2 528.494 2.836 50 30 KFEALO CN(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102888606 555121920 /nfs/dbraw/zinc/12/19/20/555121920.db2.gz WHOOIWMKOFRHGI-NPJIAGGLSA-N 1 2 507.587 2.668 50 30 KFEALO CN(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102888607 555121896 /nfs/dbraw/zinc/12/18/96/555121896.db2.gz WHOOIWMKOFRHGI-IUKMQXEJSA-N 1 2 507.587 2.668 50 30 KFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000102924999 555149169 /nfs/dbraw/zinc/14/91/69/555149169.db2.gz 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573.727 2.837 50 30 KFEALO C=CC/[NH+]=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O ZINC000253499101 572293179 /nfs/dbraw/zinc/29/31/79/572293179.db2.gz OCOPISHUWCHCIR-LVVQEPAXSA-N 1 2 573.727 2.837 50 30 KFEALO C=CC/[NH+]=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@@H](O)[C@@H](C)O3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O ZINC000253499103 572293155 /nfs/dbraw/zinc/29/31/55/572293155.db2.gz OCOPISHUWCHCIR-UUYWQILXSA-N 1 2 573.727 2.837 50 30 KFEALO C=CC/[NH+]=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O ZINC000253502269 572295436 /nfs/dbraw/zinc/29/54/36/572295436.db2.gz OCOPISHUWCHCIR-BMHRQYDQSA-N 1 2 573.727 2.837 50 30 KFEALO C=CC/[NH+]=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O ZINC000253502279 572295432 /nfs/dbraw/zinc/29/54/32/572295432.db2.gz OCOPISHUWCHCIR-DIUFPDGSSA-N 1 2 573.727 2.837 50 30 KFEALO C=CC/[NH+]=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O ZINC000253502283 572295394 /nfs/dbraw/zinc/29/53/94/572295394.db2.gz OCOPISHUWCHCIR-IOUISPENSA-N 1 2 573.727 2.837 50 30 KFEALO C=CC/[NH+]=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O ZINC000253502290 572295397 /nfs/dbraw/zinc/29/53/97/572295397.db2.gz OCOPISHUWCHCIR-JSYDAEODSA-N 1 2 573.727 2.837 50 30 KFEALO C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCn1cc[nH+]c1 ZINC000253502715 572295682 /nfs/dbraw/zinc/29/56/82/572295682.db2.gz RYQGATQKZXBYNI-FCVZPYESSA-N 1 2 569.699 2.516 50 30 KFEALO C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCn1cc[nH+]c1 ZINC000253502716 572295700 /nfs/dbraw/zinc/29/57/00/572295700.db2.gz RYQGATQKZXBYNI-OFOBMMRMSA-N 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