smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1c2ccccc2/C(=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)C1=O ZINC000000638136 551506608 /nfs/dbraw/zinc/50/66/08/551506608.db2.gz NCWBQYZIGHTWAS-JBCNATCCSA-N 0 0 505.983 2.964 50 30 KFEARN C=CCN1c2ccccc2/C(=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)C1=O ZINC000000638139 551506586 /nfs/dbraw/zinc/50/65/86/551506586.db2.gz NCWBQYZIGHTWAS-MRJHHRETSA-N 0 0 505.983 2.964 50 30 KFEARN CCOc1cc(/C=N/NC(N)=S)cc(I)c1OCC(=O)NCCc1ccccc1 ZINC000000654538 551513687 /nfs/dbraw/zinc/51/36/87/551513687.db2.gz PCEZCROCYRVMEW-WYMPLXKRSA-N 0 0 526.400 2.595 50 30 KFEARN COc1cc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000001099081 551608214 /nfs/dbraw/zinc/60/82/14/551608214.db2.gz CDYVWDBHKCWKSF-DVECYGJZSA-N 0 0 542.610 2.943 50 30 KFEARN COc1cc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000001099082 551608201 /nfs/dbraw/zinc/60/82/01/551608201.db2.gz CDYVWDBHKCWKSF-NTKDMRAZSA-N 0 0 542.610 2.943 50 30 KFEARN COc1cc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000001099083 551608170 /nfs/dbraw/zinc/60/81/70/551608170.db2.gz CDYVWDBHKCWKSF-CYFREDJKSA-N 0 0 542.610 2.943 50 30 KFEARN COc1cc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000001099084 551608189 /nfs/dbraw/zinc/60/81/89/551608189.db2.gz CDYVWDBHKCWKSF-YADARESESA-N 0 0 542.610 2.943 50 30 KFEARN C[C@@H](C(=O)Oc1ccc([C@@H]2C3=C(Nc4[nH]c(=O)n(C)c(=O)c42)c2ccccc2C3=O)cc1)N1C(=O)c2ccccc2C1=O ZINC000001107371 551610553 /nfs/dbraw/zinc/61/05/53/551610553.db2.gz NAYPOEAYVHOLME-OYHNWAKOSA-N 0 0 574.549 2.829 50 30 KFEARN C[C@H](C(=O)Oc1ccc([C@@H]2C3=C(Nc4[nH]c(=O)n(C)c(=O)c42)c2ccccc2C3=O)cc1)N1C(=O)c2ccccc2C1=O ZINC000001107372 551610540 /nfs/dbraw/zinc/61/05/40/551610540.db2.gz NAYPOEAYVHOLME-IVZQSRNASA-N 0 0 574.549 2.829 50 30 KFEARN C[C@@H](C(=O)Oc1ccc([C@H]2C3=C(Nc4[nH]c(=O)n(C)c(=O)c42)c2ccccc2C3=O)cc1)N1C(=O)c2ccccc2C1=O ZINC000001107373 551610567 /nfs/dbraw/zinc/61/05/67/551610567.db2.gz NAYPOEAYVHOLME-NYHFZMIOSA-N 0 0 574.549 2.829 50 30 KFEARN C[C@H](C(=O)Oc1ccc([C@H]2C3=C(Nc4[nH]c(=O)n(C)c(=O)c42)c2ccccc2C3=O)cc1)N1C(=O)c2ccccc2C1=O ZINC000001107374 551610555 /nfs/dbraw/zinc/61/05/55/551610555.db2.gz NAYPOEAYVHOLME-QRQCRPRQSA-N 0 0 574.549 2.829 50 30 KFEARN CN1C(C(=O)c2ccccc2)=C(OC(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2S1(=O)=O ZINC000001120911 551612968 /nfs/dbraw/zinc/61/29/68/551612968.db2.gz CSJPZYQPQALSSV-UHFFFAOYSA-N 0 0 502.504 2.712 50 30 KFEARN CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(I)c1OCC(N)=O ZINC000001126605 551614005 /nfs/dbraw/zinc/61/40/05/551614005.db2.gz SALKGNJJFZNNLU-FQEVSTJZSA-N 0 0 535.338 2.908 50 30 KFEARN CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(I)c1OCC(N)=O ZINC000001126607 551614057 /nfs/dbraw/zinc/61/40/57/551614057.db2.gz SALKGNJJFZNNLU-HXUWFJFHSA-N 0 0 535.338 2.908 50 30 KFEARN COc1ccc(OC[C@H](O)Cn2c(N=NC=C(Br)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000001256112 551633155 /nfs/dbraw/zinc/63/31/55/551633155.db2.gz ARUIFABENFOYJO-PLSKPTCNSA-N 0 0 569.416 2.706 50 30 KFEARN C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2S1(=O)=O ZINC000001405758 551661915 /nfs/dbraw/zinc/66/19/15/551661915.db2.gz AHIDNNNCNWAVAU-UHFFFAOYSA-N 0 0 527.558 2.841 50 30 KFEARN COC(=O)c1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000001451562 552077999 /nfs/dbraw/zinc/07/79/99/552077999.db2.gz YMYFWAIWFKCQGJ-VWLOTQADSA-N 0 0 530.581 2.878 50 30 KFEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000001451563 552078023 /nfs/dbraw/zinc/07/80/23/552078023.db2.gz YMYFWAIWFKCQGJ-RUZDIDTESA-N 0 0 530.581 2.878 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000001748972 551692757 /nfs/dbraw/zinc/69/27/57/551692757.db2.gz OWTWUTYIWKPQLV-LWUPDDLQSA-N 0 0 534.590 2.907 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000001748979 551692709 /nfs/dbraw/zinc/69/27/09/551692709.db2.gz OWTWUTYIWKPQLV-GJFKPFFXSA-N 0 0 534.590 2.907 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000001771023 551696290 /nfs/dbraw/zinc/69/62/90/551696290.db2.gz BKUJWFUQYHTOQE-LWUPDDLQSA-N 0 0 534.590 2.907 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000001771027 551696295 /nfs/dbraw/zinc/69/62/95/551696295.db2.gz BKUJWFUQYHTOQE-GJFKPFFXSA-N 0 0 534.590 2.907 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000001782538 551698496 /nfs/dbraw/zinc/69/84/96/551698496.db2.gz SHHVEIZECJFCTM-CBYYHRJHSA-N 0 0 534.590 2.907 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000001782542 551698550 /nfs/dbraw/zinc/69/85/50/551698550.db2.gz SHHVEIZECJFCTM-PNZYDNNZSA-N 0 0 534.590 2.907 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000001783528 551698739 /nfs/dbraw/zinc/69/87/39/551698739.db2.gz UPMZLJDGBIHEGY-PNZYDNNZSA-N 0 0 536.606 2.999 50 30 KFEARN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1 ZINC000001788900 551701094 /nfs/dbraw/zinc/70/10/94/551701094.db2.gz JLWNGFBKLDCPJK-IGSWSUAKSA-N 0 0 506.580 2.990 50 30 KFEARN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1 ZINC000001788902 551701255 /nfs/dbraw/zinc/70/12/55/551701255.db2.gz JLWNGFBKLDCPJK-YMSBRDKKSA-N 0 0 506.580 2.990 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000001794623 551702357 /nfs/dbraw/zinc/70/23/57/551702357.db2.gz COYJLIKTQABEEY-DLBLZJNESA-N 0 0 534.590 2.907 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000001794626 551702378 /nfs/dbraw/zinc/70/23/78/551702378.db2.gz COYJLIKTQABEEY-FCKOQQNDSA-N 0 0 534.590 2.907 50 30 KFEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCCOC)=C(C)N=3)C1=O ZINC000001813702 551706944 /nfs/dbraw/zinc/70/69/44/551706944.db2.gz FQTVNLKDKUWSET-UGUGFTGJSA-N 0 0 550.036 2.981 50 30 KFEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCCOC)=C(C)N=3)C1=O ZINC000001813704 551706959 /nfs/dbraw/zinc/70/69/59/551706959.db2.gz FQTVNLKDKUWSET-FEYWKWKCSA-N 0 0 550.036 2.981 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000001816996 551707867 /nfs/dbraw/zinc/70/78/67/551707867.db2.gz MRDLEHZVMNYDFB-DLBLZJNESA-N 0 0 506.580 2.990 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000001816998 551707903 /nfs/dbraw/zinc/70/79/03/551707903.db2.gz MRDLEHZVMNYDFB-FCKOQQNDSA-N 0 0 506.580 2.990 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000001818426 551708239 /nfs/dbraw/zinc/70/82/39/551708239.db2.gz PJHKJCPQBXWHFC-QKSFETHESA-N 0 0 517.607 2.956 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000001818428 551708266 /nfs/dbraw/zinc/70/82/66/551708266.db2.gz PJHKJCPQBXWHFC-ZDQFFALBSA-N 0 0 517.607 2.956 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000001824454 551709459 /nfs/dbraw/zinc/70/94/59/551709459.db2.gz MMVGLWBQVWOAOL-LJJBLSSYSA-N 0 0 519.535 2.798 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000001824456 551709532 /nfs/dbraw/zinc/70/95/32/551709532.db2.gz MMVGLWBQVWOAOL-CVGPFBNFSA-N 0 0 519.535 2.798 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000001826576 551710111 /nfs/dbraw/zinc/71/01/11/551710111.db2.gz PYVWJKCECASCHT-CBYYHRJHSA-N 0 0 536.606 2.999 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000001826578 551710186 /nfs/dbraw/zinc/71/01/86/551710186.db2.gz PYVWJKCECASCHT-PNZYDNNZSA-N 0 0 536.606 2.999 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000001829564 551710990 /nfs/dbraw/zinc/71/09/90/551710990.db2.gz DNUKWTKPHHFBQB-IGSWSUAKSA-N 0 0 506.580 2.990 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000001829566 551710991 /nfs/dbraw/zinc/71/09/91/551710991.db2.gz DNUKWTKPHHFBQB-YMSBRDKKSA-N 0 0 506.580 2.990 50 30 KFEARN CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000001868888 551718777 /nfs/dbraw/zinc/71/87/77/551718777.db2.gz ZTKXKIQDGOIIGT-LYJWTBIJSA-N 0 0 501.539 2.707 50 30 KFEARN Cn1c(NN=C2C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C ZINC000001873594 551720579 /nfs/dbraw/zinc/72/05/79/551720579.db2.gz GYKGVENWVDGGIK-UHFFFAOYSA-N 0 0 542.781 2.666 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000001874790 551721501 /nfs/dbraw/zinc/72/15/01/551721501.db2.gz BEISOXARTJIQLN-ZSJKCPIUSA-N 0 0 564.616 2.916 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000001874792 551721504 /nfs/dbraw/zinc/72/15/04/551721504.db2.gz BEISOXARTJIQLN-QARYAGPDSA-N 0 0 564.616 2.916 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000001882464 551724423 /nfs/dbraw/zinc/72/44/23/551724423.db2.gz DOHQNLYSYIRMOV-LWUPDDLQSA-N 0 0 532.574 2.815 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000001882466 551724344 /nfs/dbraw/zinc/72/43/44/551724344.db2.gz DOHQNLYSYIRMOV-GJFKPFFXSA-N 0 0 532.574 2.815 50 30 KFEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000001884218 551724979 /nfs/dbraw/zinc/72/49/79/551724979.db2.gz NPPIXDOHAMFMSM-ULWNEYHBSA-N 0 0 573.627 2.635 50 30 KFEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000001884223 551725029 /nfs/dbraw/zinc/72/50/29/551725029.db2.gz NPPIXDOHAMFMSM-ZCCPQQFYSA-N 0 0 573.627 2.635 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000001887982 551725884 /nfs/dbraw/zinc/72/58/84/551725884.db2.gz DCKQMKAJDJFGDE-DLBLZJNESA-N 0 0 504.564 2.898 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000001887986 551725940 /nfs/dbraw/zinc/72/59/40/551725940.db2.gz DCKQMKAJDJFGDE-FCKOQQNDSA-N 0 0 504.564 2.898 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000001888198 551726082 /nfs/dbraw/zinc/72/60/82/551726082.db2.gz IZWFEXRPBFRDPI-ORVZPOCUSA-N 0 0 592.626 2.832 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000001888206 551726123 /nfs/dbraw/zinc/72/61/23/551726123.db2.gz IZWFEXRPBFRDPI-IYVASWNSSA-N 0 0 592.626 2.832 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000001896084 551728014 /nfs/dbraw/zinc/72/80/14/551728014.db2.gz ITVVMTAZXZRDQR-LMSRTUJASA-N 0 0 562.600 2.824 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000001896090 551728025 /nfs/dbraw/zinc/72/80/25/551728025.db2.gz ITVVMTAZXZRDQR-RISWYLRJSA-N 0 0 562.600 2.824 50 30 KFEARN O=C(Nc1nnc(/N=C/c2ccc([N+](=O)[O-])s2)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000001953362 551735390 /nfs/dbraw/zinc/73/53/90/551735390.db2.gz UDCMZNHCLVXRPV-YBFXNURJSA-N 0 0 508.563 2.532 50 30 KFEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000002058617 551740704 /nfs/dbraw/zinc/74/07/04/551740704.db2.gz KUXRRQROVZQUQQ-FEYWKWKCSA-N 0 0 515.591 2.710 50 30 KFEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000002058619 551740658 /nfs/dbraw/zinc/74/06/58/551740658.db2.gz KUXRRQROVZQUQQ-UGUGFTGJSA-N 0 0 515.591 2.710 50 30 KFEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)C1=O ZINC000002059901 551741659 /nfs/dbraw/zinc/74/16/59/551741659.db2.gz BCRWZOCBYBRYCK-SADKCHQCSA-N 0 0 505.983 2.964 50 30 KFEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)C1=O ZINC000002059903 551741992 /nfs/dbraw/zinc/74/19/92/551741992.db2.gz BCRWZOCBYBRYCK-AGGMBTAESA-N 0 0 505.983 2.964 50 30 KFEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000002063879 551744838 /nfs/dbraw/zinc/74/48/38/551744838.db2.gz XQPTVXCGVHIBHO-MYXKAAJQSA-N 0 0 545.617 2.718 50 30 KFEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000002063881 551744800 /nfs/dbraw/zinc/74/48/00/551744800.db2.gz XQPTVXCGVHIBHO-QQYUXEJHSA-N 0 0 545.617 2.718 50 30 KFEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)cc2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000002071026 551747082 /nfs/dbraw/zinc/74/70/82/551747082.db2.gz XSCLQOYGDJIDGC-MYXKAAJQSA-N 0 0 543.601 2.626 50 30 KFEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)cc2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000002071028 551747125 /nfs/dbraw/zinc/74/71/25/551747125.db2.gz XSCLQOYGDJIDGC-QQYUXEJHSA-N 0 0 543.601 2.626 50 30 KFEARN COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1 ZINC000002188658 551788788 /nfs/dbraw/zinc/78/87/88/551788788.db2.gz OCSPBCDSEDMPTF-OAQYLSRUSA-N 0 0 511.600 2.933 50 30 KFEARN COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000002188659 551788783 /nfs/dbraw/zinc/78/87/83/551788783.db2.gz OCSPBCDSEDMPTF-NRFANRHFSA-N 0 0 511.600 2.933 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000002208869 551793875 /nfs/dbraw/zinc/79/38/75/551793875.db2.gz IERFYHPUFOJJOG-DLBLZJNESA-N 0 0 504.564 2.898 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 ZINC000002208872 551793839 /nfs/dbraw/zinc/79/38/39/551793839.db2.gz IERFYHPUFOJJOG-FCKOQQNDSA-N 0 0 504.564 2.898 50 30 KFEARN COc1ccc2[nH]c3c([nH]c(=O)n(N=Cc4ccc(OC)c(CN5C(=O)c6ccccc6C5=O)c4)c3=O)c2c1 ZINC000002212967 551794492 /nfs/dbraw/zinc/79/44/92/551794492.db2.gz CFCHTQKSKAHVNF-VFLNYLIXSA-N 0 0 523.505 2.867 50 30 KFEARN CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)CN2C(=O)CCC2=O)c2ccccc2S1(=O)=O ZINC000002233604 552082433 /nfs/dbraw/zinc/08/24/33/552082433.db2.gz LPCAYUMOPXQPHC-UHFFFAOYSA-N 0 0 509.584 2.698 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000002248659 551800714 /nfs/dbraw/zinc/80/07/14/551800714.db2.gz PDTWBDGUNAYKJL-LWUPDDLQSA-N 0 0 532.574 2.815 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002248661 551800721 /nfs/dbraw/zinc/80/07/21/551800721.db2.gz PDTWBDGUNAYKJL-GJFKPFFXSA-N 0 0 532.574 2.815 50 30 KFEARN CCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(C(=O)OCC)CC2)SC1=S ZINC000002257115 551803065 /nfs/dbraw/zinc/80/30/65/551803065.db2.gz FSOPPOGYJSGDOO-AQTBWJFISA-N 0 0 503.650 2.845 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002279912 551806062 /nfs/dbraw/zinc/80/60/62/551806062.db2.gz GXEGFCDDLBVSOD-FQWPPLDYSA-N 0 0 506.580 2.990 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002279914 551806073 /nfs/dbraw/zinc/80/60/73/551806073.db2.gz GXEGFCDDLBVSOD-RNHBDSLOSA-N 0 0 506.580 2.990 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002281932 551806212 /nfs/dbraw/zinc/80/62/12/551806212.db2.gz DVVBXGLXGGTJQR-DLBLZJNESA-N 0 0 504.564 2.898 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002281934 551806218 /nfs/dbraw/zinc/80/62/18/551806218.db2.gz DVVBXGLXGGTJQR-FCKOQQNDSA-N 0 0 504.564 2.898 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC=C)C3=O)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002287482 551807069 /nfs/dbraw/zinc/80/70/69/551807069.db2.gz SKMUXEGYEHQXNX-QQYUXEJHSA-N 0 0 527.602 2.876 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC=C)C3=O)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002287483 551807061 /nfs/dbraw/zinc/80/70/61/551807061.db2.gz SKMUXEGYEHQXNX-MYXKAAJQSA-N 0 0 527.602 2.876 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000002301451 551808098 /nfs/dbraw/zinc/80/80/98/551808098.db2.gz MECKMYFEBTXVNT-DLBLZJNESA-N 0 0 504.564 2.898 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002301453 551808055 /nfs/dbraw/zinc/80/80/55/551808055.db2.gz MECKMYFEBTXVNT-FCKOQQNDSA-N 0 0 504.564 2.898 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000002301826 551808104 /nfs/dbraw/zinc/80/81/04/551808104.db2.gz XJDZTQIZFNCFAA-LJJBLSSYSA-N 0 0 519.535 2.798 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002301828 551808138 /nfs/dbraw/zinc/80/81/38/551808138.db2.gz XJDZTQIZFNCFAA-CVGPFBNFSA-N 0 0 519.535 2.798 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000002303715 551808543 /nfs/dbraw/zinc/80/85/43/551808543.db2.gz SKQYQIWYEHQLTJ-LWUPDDLQSA-N 0 0 532.574 2.815 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002303717 551808583 /nfs/dbraw/zinc/80/85/83/551808583.db2.gz SKQYQIWYEHQLTJ-GJFKPFFXSA-N 0 0 532.574 2.815 50 30 KFEARN Cn1c2nc(N=NC=CCc3ccccc3)n(C[C@H](O)COc3ccc(Br)cc3)c2c(=O)[nH]c1=O ZINC000002311321 552090997 /nfs/dbraw/zinc/09/09/97/552090997.db2.gz LGINKHGRIPQZAX-KHPRSMCUSA-N 0 0 539.390 2.737 50 30 KFEARN NC(=S)NN=C1c2cc(S(=O)(=O)N3CCCCC3)ccc2-c2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000002330173 551809432 /nfs/dbraw/zinc/80/94/32/551809432.db2.gz KDLRZUGYZGWBLK-UHFFFAOYSA-N 0 0 547.728 2.602 50 30 KFEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000002341894 552098080 /nfs/dbraw/zinc/09/80/80/552098080.db2.gz FGYRLBJUZJNBEN-VFJWVMJUSA-N 0 0 503.555 2.840 50 30 KFEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000002341897 552098142 /nfs/dbraw/zinc/09/81/42/552098142.db2.gz FGYRLBJUZJNBEN-RKKARLDVSA-N 0 0 503.555 2.840 50 30 KFEARN O=C(CN1C(=O)CCC1=O)NC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21 ZINC000002343523 552098542 /nfs/dbraw/zinc/09/85/42/552098542.db2.gz QMQLYEZNZHCWHJ-UHFFFAOYSA-N 0 0 529.574 2.708 50 30 KFEARN COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002379845 552107182 /nfs/dbraw/zinc/10/71/82/552107182.db2.gz WMWKKBLPMFEYCV-JOCHJYFZSA-N 0 0 541.626 2.942 50 30 KFEARN COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)NCCc3ccccc3)n(-c3ccccc3)c2=O)cc1OC ZINC000002423440 552116132 /nfs/dbraw/zinc/11/61/32/552116132.db2.gz ZSITVOXVWCHPAH-XGGIFQRTSA-N 0 0 511.603 2.778 50 30 KFEARN COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000002573688 552130375 /nfs/dbraw/zinc/13/03/75/552130375.db2.gz OFHWVTKRTPNHHP-OAQYLSRUSA-N 0 0 525.583 2.653 50 30 KFEARN COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002573691 552130341 /nfs/dbraw/zinc/13/03/41/552130341.db2.gz YYNZPRCILPAXBH-HXUWFJFHSA-N 0 0 526.571 2.833 50 30 KFEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)C1=O ZINC000002587516 552131632 /nfs/dbraw/zinc/13/16/32/552131632.db2.gz NCWBQYZIGHTWAS-SADKCHQCSA-N 0 0 505.983 2.964 50 30 KFEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)C1=O ZINC000002587518 552131635 /nfs/dbraw/zinc/13/16/35/552131635.db2.gz NCWBQYZIGHTWAS-AGGMBTAESA-N 0 0 505.983 2.964 50 30 KFEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000002638661 552141811 /nfs/dbraw/zinc/14/18/11/552141811.db2.gz XHNGQHFWEBVPPZ-KRWDZBQOSA-N 0 0 512.588 2.700 50 30 KFEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000002638663 552141837 /nfs/dbraw/zinc/14/18/37/552141837.db2.gz XHNGQHFWEBVPPZ-QGZVFWFLSA-N 0 0 512.588 2.700 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC=C)C3=O)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000002677455 552154065 /nfs/dbraw/zinc/15/40/65/552154065.db2.gz MAVASVDQGHOWER-ZCCPQQFYSA-N 0 0 555.612 2.793 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC=C)C3=O)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002677457 552154060 /nfs/dbraw/zinc/15/40/60/552154060.db2.gz MAVASVDQGHOWER-ULWNEYHBSA-N 0 0 555.612 2.793 50 30 KFEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)Nc2ccc(C)cc2)c1=O ZINC000002688222 552157418 /nfs/dbraw/zinc/15/74/18/552157418.db2.gz NCXXJGGDKRQDIP-UHFFFAOYSA-N 0 0 526.549 2.955 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002704395 552159787 /nfs/dbraw/zinc/15/97/87/552159787.db2.gz SMCBZZZYGTYRNA-IGSWSUAKSA-N 0 0 506.580 2.990 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002704399 552159807 /nfs/dbraw/zinc/15/98/07/552159807.db2.gz SMCBZZZYGTYRNA-YMSBRDKKSA-N 0 0 506.580 2.990 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002704429 552160022 /nfs/dbraw/zinc/16/00/22/552160022.db2.gz IZVWEBZHKMVWBE-DLBLZJNESA-N 0 0 504.564 2.898 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002704433 552160027 /nfs/dbraw/zinc/16/00/27/552160027.db2.gz IZVWEBZHKMVWBE-FCKOQQNDSA-N 0 0 504.564 2.898 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002708993 552160360 /nfs/dbraw/zinc/16/03/60/552160360.db2.gz 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O=C(c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000002959302 552232959 /nfs/dbraw/zinc/23/29/59/552232959.db2.gz ZARBLTIZGFBGTG-WOJBJXKFSA-N 0 0 509.028 2.931 50 30 KFEARN O=C(c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000002959304 552232983 /nfs/dbraw/zinc/23/29/83/552232983.db2.gz ZARBLTIZGFBGTG-UXHICEINSA-N 0 0 509.028 2.931 50 30 KFEARN COc1cccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=N[C@@H]5CS(=O)(=O)C[C@H]5S4)c3)CC2)c1 ZINC000002959372 552233152 /nfs/dbraw/zinc/23/31/52/552233152.db2.gz KNKGXRPCWHKEMY-NHCUHLMSSA-N 0 0 521.064 2.801 50 30 KFEARN COc1cccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=N[C@@H]5CS(=O)(=O)C[C@@H]5S4)c3)CC2)c1 ZINC000002959375 552233099 /nfs/dbraw/zinc/23/30/99/552233099.db2.gz KNKGXRPCWHKEMY-RTWAWAEBSA-N 0 0 521.064 2.801 50 30 KFEARN CCOc1ccc(CCNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1OCC ZINC000002959481 552233101 /nfs/dbraw/zinc/23/31/01/552233101.db2.gz VPHRVYADHLHMOF-DENIHFKCSA-N 0 0 503.646 2.946 50 30 KFEARN 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CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000006173487 552558979 /nfs/dbraw/zinc/55/89/79/552558979.db2.gz JJVIDOHGICINHC-QHCPKHFHSA-N 0 0 548.061 2.891 50 30 KFEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000006173488 552558934 /nfs/dbraw/zinc/55/89/34/552558934.db2.gz JJVIDOHGICINHC-HSZRJFAPSA-N 0 0 548.061 2.891 50 30 KFEARN NC(=NC(=O)C(=Cc1ccc(Br)cc1)NC(=O)c1ccccc1)Nc1ccc(S(N)(=O)=O)cc1 ZINC000006190208 552563333 /nfs/dbraw/zinc/56/33/33/552563333.db2.gz LUSKOQIBCXKPBN-XSFVSMFZSA-N 0 0 542.415 2.821 50 30 KFEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)N3CCC4(CC3)OCCO4)c(O)c2c1 ZINC000006296460 552578992 /nfs/dbraw/zinc/57/89/92/552578992.db2.gz JCSOKSDRJJXCKX-UHFFFAOYSA-N 0 0 509.584 2.889 50 30 KFEARN Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(C[C@H](O)COc3ccc(Cl)cc3Cl)c2c(=O)[nH]c1=O ZINC000006444796 552587328 /nfs/dbraw/zinc/58/73/28/552587328.db2.gz WOKNFBHZMMIPPV-MEOIJSEFSA-N 0 0 548.343 2.524 50 30 KFEARN Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(C[C@@H](O)COc3ccc(Cl)cc3Cl)c2c(=O)[nH]c1=O ZINC000006444798 552587331 /nfs/dbraw/zinc/58/73/31/552587331.db2.gz WOKNFBHZMMIPPV-MPRHSDCASA-N 0 0 548.343 2.524 50 30 KFEARN Cn1c2nc(NN=C3c4ccccc4NC3=O)n(Cc3ccccc3)c2c(=O)n(Cc2ccccc2)c1=O ZINC000006444965 552587438 /nfs/dbraw/zinc/58/74/38/552587438.db2.gz WGOFAHULVRXIIX-UHFFFAOYSA-N 0 0 505.538 2.762 50 30 KFEARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(OC(C)=O)C3=O)c(=O)n2[C@@H]1/C=C/c1ccccc1 ZINC000006544995 552598074 /nfs/dbraw/zinc/59/80/74/552598074.db2.gz YYESEHPWKDQTGT-JKZHCRLBSA-N 0 0 529.574 2.658 50 30 KFEARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(OC(C)=O)C3=O)c(=O)n2[C@H]1/C=C/c1ccccc1 ZINC000006545000 552598034 /nfs/dbraw/zinc/59/80/34/552598034.db2.gz YYESEHPWKDQTGT-QNMKSDMMSA-N 0 0 529.574 2.658 50 30 KFEARN CCOc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc(C)cc1 ZINC000006600507 552602731 /nfs/dbraw/zinc/60/27/31/552602731.db2.gz CGJIDBOIEOJJGZ-VUTHCHCSSA-N 0 0 547.616 2.917 50 30 KFEARN CCOc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000006600605 552602680 /nfs/dbraw/zinc/60/26/80/552602680.db2.gz VGGDWRIAWXXQAS-MTDXEUNCSA-N 0 0 564.603 2.877 50 30 KFEARN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1cccc(Br)c1 ZINC000006906838 552978670 /nfs/dbraw/zinc/97/86/70/552978670.db2.gz JYJZHHNMCLMXQF-OGLMXYFKSA-N 0 0 598.458 2.981 50 30 KFEARN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccccc1Cl ZINC000006906873 552978674 /nfs/dbraw/zinc/97/86/74/552978674.db2.gz ZJROBHXMMKSSGN-OGLMXYFKSA-N 0 0 554.007 2.872 50 30 KFEARN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000006907003 552978856 /nfs/dbraw/zinc/97/88/56/552978856.db2.gz XKEHWZXGVWXETG-WGOQTCKBSA-N 0 0 581.546 2.608 50 30 KFEARN COc1cc(Br)c(Br)c(C=NN=c2nc(N3CCCC3)[nH]c(N3CCOCC3)n2)c1O ZINC000008386314 552992015 /nfs/dbraw/zinc/99/20/15/552992015.db2.gz CFDGMKBFBBWECN-SSDVNMTOSA-N 0 0 557.247 2.994 50 30 KFEARN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1cccc(I)c1 ZINC000008386605 552992410 /nfs/dbraw/zinc/99/24/10/552992410.db2.gz CVRFRVCPWAHFHD-OGLMXYFKSA-N 0 0 645.458 2.823 50 30 KFEARN O=C(Oc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)c1ccccc1I ZINC000008386611 552992628 /nfs/dbraw/zinc/99/26/28/552992628.db2.gz FWYYPOABTWMCFK-WPWMEQJKSA-N 0 0 615.432 2.815 50 30 KFEARN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccccc1I ZINC000008386615 552992641 /nfs/dbraw/zinc/99/26/41/552992641.db2.gz MTSVRQFRTFSBGT-OGLMXYFKSA-N 0 0 645.458 2.823 50 30 KFEARN CCOc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008386620 552992588 /nfs/dbraw/zinc/99/25/88/552992588.db2.gz LSWZUIMQASIYFG-WPWMEQJKSA-N 0 0 595.573 2.998 50 30 KFEARN CCOC(=O)C(=NNc1ccc(NC(=O)c2ccc(N=NC(C(C)=O)C(=O)OCC)cc2)cc1)C(C)=O ZINC000008398484 552999202 /nfs/dbraw/zinc/99/92/02/552999202.db2.gz GJRRVCHRTVBWEE-CMQILWEHSA-N 0 0 509.519 2.779 50 30 KFEARN COc1cc([N+](=O)[O-])ccc1-c1ccc(C=NN=c2cc(N3CCOCC3)[nH]c(N3CCOCC3)n2)o1 ZINC000008407555 553008552 /nfs/dbraw/zinc/00/85/52/553008552.db2.gz TXHFWXZRMGWOEV-PCLIKHOPSA-N 0 0 509.523 2.773 50 30 KFEARN COc1c(Br)cc(Br)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000008427029 553019406 /nfs/dbraw/zinc/01/94/06/553019406.db2.gz SQNXCXJCTDGNLI-WSDLNYQXSA-N 0 0 557.247 2.524 50 30 KFEARN C=CCN1C(=O)N/C(=C/c2cc(I)c(OC)c(I)c2)C1=O ZINC000008430199 553021044 /nfs/dbraw/zinc/02/10/44/553021044.db2.gz GICKMHFLIUGBRX-YRNVUSSQSA-N 0 0 510.069 2.983 50 30 KFEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008433214 553028243 /nfs/dbraw/zinc/02/82/43/553028243.db2.gz BKCPKYODJAHOAO-SANMLTNESA-N 0 0 563.636 2.917 50 30 KFEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008433215 553028262 /nfs/dbraw/zinc/02/82/62/553028262.db2.gz BKCPKYODJAHOAO-AREMUKBSSA-N 0 0 563.636 2.917 50 30 KFEARN C=CCN1C(=O)C(=c2sc(=C3Sc4ccc(OC)cc4N3CC)c(=O)n2CC=C)SC1=S ZINC000008434760 553028914 /nfs/dbraw/zinc/02/89/14/553028914.db2.gz BKTPUOFRBGMVCD-UHFFFAOYSA-N 0 0 503.696 2.957 50 30 KFEARN O=C(Oc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)c1cccc(I)c1 ZINC000008434805 553029098 /nfs/dbraw/zinc/02/90/98/553029098.db2.gz JWMUEPIAPBPOMF-WPWMEQJKSA-N 0 0 615.432 2.815 50 30 KFEARN C=CCOc1c(I)cc(I)cc1/C=C1\NC(=S)NC1=O ZINC000008435281 553030153 /nfs/dbraw/zinc/03/01/53/553030153.db2.gz WEECNESNXKIZLL-YHYXMXQVSA-N 0 0 512.110 2.806 50 30 KFEARN O=[N+]([O-])c1ccc(-c2ccc(C=NN=c3nc(N4CCOCC4)[nH]c(N4CCOCC4)n3)o2)c(Cl)c1 ZINC000008435482 553030583 /nfs/dbraw/zinc/03/05/83/553030583.db2.gz GJQPIFPGEKKVTM-ZVHZXABRSA-N 0 0 514.930 2.812 50 30 KFEARN O=[N+]([O-])c1cc(-c2ccc(C=NN=c3nc(N4CCOCC4)[nH]c(N4CCOCC4)n3)o2)ccc1Cl ZINC000008445684 553054737 /nfs/dbraw/zinc/05/47/37/553054737.db2.gz LUWMCZVCUYNAHC-ZVHZXABRSA-N 0 0 514.930 2.812 50 30 KFEARN COc1cc(/C=N\c2ccccc2Oc2cc(=O)n(C)c(=O)n2C)cc(I)c1O ZINC000008453927 553067101 /nfs/dbraw/zinc/06/71/01/553067101.db2.gz VHMBFFIOXWVVRS-JJFYIABZSA-N 0 0 507.284 2.946 50 30 KFEARN O=C(c1ccc(C(=O)N2NC(C(F)F)=C[C@@]2(O)C(F)F)cc1)N1NC(C(F)F)=C[C@@]1(O)C(F)F ZINC000008454996 553070376 /nfs/dbraw/zinc/07/03/76/553070376.db2.gz AMQOGJPRQWLGHR-QZTJIDSGSA-N 0 0 502.318 2.528 50 30 KFEARN O=C(c1ccc(C(=O)N2NC(C(F)F)=C[C@]2(O)C(F)F)cc1)N1NC(C(F)F)=C[C@@]1(O)C(F)F ZINC000008454998 553070344 /nfs/dbraw/zinc/07/03/44/553070344.db2.gz AMQOGJPRQWLGHR-HDICACEKSA-N 0 0 502.318 2.528 50 30 KFEARN O=C(c1ccc(C(=O)N2NC(C(F)F)=C[C@]2(O)C(F)F)cc1)N1NC(C(F)F)=C[C@]1(O)C(F)F ZINC000008454999 553070370 /nfs/dbraw/zinc/07/03/70/553070370.db2.gz AMQOGJPRQWLGHR-ROUUACIJSA-N 0 0 502.318 2.528 50 30 KFEARN N#Cc1ccccc1Cn1c2ccsc2c(=O)n(CCCC(=O)NCc2ccc3c(c2)OCO3)c1=O ZINC000008593139 553084891 /nfs/dbraw/zinc/08/48/91/553084891.db2.gz YOHKCGGXEYBWGL-UHFFFAOYSA-N 0 0 502.552 2.970 50 30 KFEARN COc1ccc(NC(=S)NNC(=NS(=O)(=O)c2ccccc2)NNC(=S)Nc2ccc(OC)cc2)cc1 ZINC000008629733 553105019 /nfs/dbraw/zinc/10/50/19/553105019.db2.gz NZHOUAWUYFGUTD-UHFFFAOYSA-N 0 0 559.699 2.731 50 30 KFEARN COc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)cc(OC)c1OC ZINC000008636870 553105669 /nfs/dbraw/zinc/10/56/69/553105669.db2.gz AFVPESGIPDFMLC-RPPGKUMJSA-N 0 0 557.405 2.716 50 30 KFEARN Cn1c2nc(N=NCc3ccc(OC(=O)c4ccco4)cc3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000008683383 553112902 /nfs/dbraw/zinc/11/29/02/553112902.db2.gz YUWHHJMWMQNBJL-CCVNUDIWSA-N 0 0 516.489 2.879 50 30 KFEARN COc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)ccc1OC(=O)c1ccco1 ZINC000008683384 553112835 /nfs/dbraw/zinc/11/28/35/553112835.db2.gz WDJKUQQJJGUWDH-RWPZCVJISA-N 0 0 528.525 2.749 50 30 KFEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 ZINC000008683990 553113133 /nfs/dbraw/zinc/11/31/33/553113133.db2.gz WZHVTTKOXSYOGB-SGEDCAFJSA-N 0 0 566.686 2.866 50 30 KFEARN COc1ccccc1NC(=O)COc1ccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc1OC ZINC000008722648 553130216 /nfs/dbraw/zinc/13/02/16/553130216.db2.gz CMTQUVDJSFNZFJ-CCVNUDIWSA-N 0 0 510.526 2.933 50 30 KFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 ZINC000008744113 553133833 /nfs/dbraw/zinc/13/38/33/553133833.db2.gz DPDGPEHYIAUAIG-AYWGPLOBSA-N 0 0 509.515 2.510 50 30 KFEARN COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC ZINC000008779439 553144189 /nfs/dbraw/zinc/14/41/89/553144189.db2.gz QVQSAFSMHSVZJG-JOCHJYFZSA-N 0 0 500.548 2.914 50 30 KFEARN COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC ZINC000008779440 553144226 /nfs/dbraw/zinc/14/42/26/553144226.db2.gz QVQSAFSMHSVZJG-QFIPXVFZSA-N 0 0 500.548 2.914 50 30 KFEARN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)N1CCOCC1 ZINC000008789004 553145196 /nfs/dbraw/zinc/14/51/96/553145196.db2.gz FSLUFISMHLNHBZ-OKKNSTDLSA-N 0 0 505.702 2.916 50 30 biogenic KFEARN O=[N+]([O-])c1ccc(N2CCOCC2)c(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCC2)c1 ZINC000008809636 553148007 /nfs/dbraw/zinc/14/80/07/553148007.db2.gz FNFFIMNGQJUVTI-XQNSMLJCSA-N 0 0 518.552 2.960 50 30 KFEARN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1cc([N+](=O)[O-])ccc1N1CCN(C)CC1 ZINC000008809744 553148219 /nfs/dbraw/zinc/14/82/19/553148219.db2.gz CUPFPWAYSMTMSQ-XQNSMLJCSA-N 0 0 519.584 2.731 50 30 KFEARN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008809775 553148214 /nfs/dbraw/zinc/14/82/14/553148214.db2.gz AFTIUFQSSGXXIJ-PXLXIMEGSA-N 0 0 506.541 2.816 50 30 KFEARN O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000008809798 553148240 /nfs/dbraw/zinc/14/82/40/553148240.db2.gz NKDKJXWAVBNASD-PXLXIMEGSA-N 0 0 504.525 2.570 50 30 KFEARN COc1cccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCN2CCOCC2)c1OC ZINC000008817119 553152294 /nfs/dbraw/zinc/15/22/94/553152294.db2.gz TVWQGHSSMKBKPX-QHCPKHFHSA-N 0 0 520.586 2.879 50 30 KFEARN COc1cccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCN2CCOCC2)c1OC ZINC000008817120 553152367 /nfs/dbraw/zinc/15/23/67/553152367.db2.gz TVWQGHSSMKBKPX-HSZRJFAPSA-N 0 0 520.586 2.879 50 30 KFEARN COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000008817973 553153411 /nfs/dbraw/zinc/15/34/11/553153411.db2.gz XTZNPVRDYIDPGP-DEOSSOPVSA-N 0 0 518.570 2.730 50 30 KFEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000008817974 553153455 /nfs/dbraw/zinc/15/34/55/553153455.db2.gz XTZNPVRDYIDPGP-XMMPIXPASA-N 0 0 518.570 2.730 50 30 KFEARN COc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000008826928 553156391 /nfs/dbraw/zinc/15/63/91/553156391.db2.gz BBEDQAZQHDQZPU-XMMPIXPASA-N 0 0 506.559 2.570 50 30 KFEARN COc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000008826929 553156376 /nfs/dbraw/zinc/15/63/76/553156376.db2.gz BBEDQAZQHDQZPU-DEOSSOPVSA-N 0 0 506.559 2.570 50 30 KFEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008826992 553156415 /nfs/dbraw/zinc/15/64/15/553156415.db2.gz PZEFEBURIOUSFE-HSZRJFAPSA-N 0 0 518.570 2.648 50 30 KFEARN COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008826993 553156344 /nfs/dbraw/zinc/15/63/44/553156344.db2.gz PZEFEBURIOUSFE-QHCPKHFHSA-N 0 0 518.570 2.648 50 30 KFEARN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008826994 553156389 /nfs/dbraw/zinc/15/63/89/553156389.db2.gz WBENYFHYTJCRJW-JOCHJYFZSA-N 0 0 505.531 2.770 50 30 KFEARN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008826995 553156412 /nfs/dbraw/zinc/15/64/12/553156412.db2.gz WBENYFHYTJCRJW-QFIPXVFZSA-N 0 0 505.531 2.770 50 30 KFEARN COc1cccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN2CCOCC2)c1OC ZINC000008827096 553156386 /nfs/dbraw/zinc/15/63/86/553156386.db2.gz NUDFZVHEAIWCMM-XMMPIXPASA-N 0 0 520.586 2.961 50 30 KFEARN COc1cccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN2CCOCC2)c1OC ZINC000008827097 553156400 /nfs/dbraw/zinc/15/64/00/553156400.db2.gz NUDFZVHEAIWCMM-DEOSSOPVSA-N 0 0 520.586 2.961 50 30 KFEARN COc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000008827098 553156396 /nfs/dbraw/zinc/15/63/96/553156396.db2.gz QGDLEBICGRHQFX-RUZDIDTESA-N 0 0 520.586 2.961 50 30 KFEARN COc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000008827099 553156416 /nfs/dbraw/zinc/15/64/16/553156416.db2.gz QGDLEBICGRHQFX-VWLOTQADSA-N 0 0 520.586 2.961 50 30 KFEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000008827100 553156378 /nfs/dbraw/zinc/15/63/78/553156378.db2.gz RKLJLBKZBMKUSE-RUZDIDTESA-N 0 0 520.586 2.961 50 30 KFEARN COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000008827101 553156408 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CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000009403634 553255354 /nfs/dbraw/zinc/25/53/54/553255354.db2.gz ZTKXKIQDGOIIGT-PWBNPAGMSA-N 0 0 501.539 2.707 50 30 KFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(C)cc1 ZINC000009411208 553257448 /nfs/dbraw/zinc/25/74/48/553257448.db2.gz DAJJKJFMANETMY-HSZRJFAPSA-N 0 0 514.600 2.631 50 30 KFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C)cc1 ZINC000009411209 553257533 /nfs/dbraw/zinc/25/75/33/553257533.db2.gz DAJJKJFMANETMY-QHCPKHFHSA-N 0 0 514.600 2.631 50 30 KFEARN COc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc(OC)c1OC ZINC000009424167 553258458 /nfs/dbraw/zinc/25/84/58/553258458.db2.gz SWXZNWRHUZPDDD-RPPGKUMJSA-N 0 0 512.954 2.607 50 30 KFEARN COc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)cc(OC)c1OC ZINC000009470847 553269790 /nfs/dbraw/zinc/26/97/90/553269790.db2.gz BCKQHVXUSNIMIK-RPPGKUMJSA-N 0 0 512.954 2.607 50 30 KFEARN O=C(c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000009529942 553277350 /nfs/dbraw/zinc/27/73/50/553277350.db2.gz ZARBLTIZGFBGTG-PMACEKPBSA-N 0 0 509.028 2.931 50 30 KFEARN O=C(c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000009529943 553277360 /nfs/dbraw/zinc/27/73/60/553277360.db2.gz ZARBLTIZGFBGTG-VQTJNVASSA-N 0 0 509.028 2.931 50 30 KFEARN COc1cccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=N[C@H]5CS(=O)(=O)C[C@@H]5S4)c3)CC2)c1 ZINC000009529950 553277505 /nfs/dbraw/zinc/27/75/05/553277505.db2.gz KNKGXRPCWHKEMY-SFTDATJTSA-N 0 0 521.064 2.801 50 30 KFEARN COc1cccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=N[C@H]5CS(=O)(=O)C[C@H]5S4)c3)CC2)c1 ZINC000009529951 553277503 /nfs/dbraw/zinc/27/75/03/553277503.db2.gz KNKGXRPCWHKEMY-LEWJYISDSA-N 0 0 521.064 2.801 50 30 KFEARN CCOc1ccc(CCNC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1OCC ZINC000009529982 553277455 /nfs/dbraw/zinc/27/74/55/553277455.db2.gz VPHRVYADHLHMOF-UGKGYDQZSA-N 0 0 503.646 2.946 50 30 KFEARN CCOc1ccc(CCNC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1OCC ZINC000009529983 553277480 /nfs/dbraw/zinc/27/74/80/553277480.db2.gz VPHRVYADHLHMOF-SIKLNZKXSA-N 0 0 503.646 2.946 50 30 KFEARN CCOc1ccc(CCNC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1OCC ZINC000009530036 553277462 /nfs/dbraw/zinc/27/74/62/553277462.db2.gz VZQLQGDRWSSHDF-OFNKIYASSA-N 0 0 517.673 2.875 50 30 KFEARN CCOc1ccc(CCNC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1OCC ZINC000009530037 553277507 /nfs/dbraw/zinc/27/75/07/553277507.db2.gz VZQLQGDRWSSHDF-REWPJTCUSA-N 0 0 517.673 2.875 50 30 KFEARN CCOc1ccc(CCNC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1OCC ZINC000009530038 553277467 /nfs/dbraw/zinc/27/74/67/553277467.db2.gz VZQLQGDRWSSHDF-NFBKMPQASA-N 0 0 517.673 2.875 50 30 KFEARN CCOc1ccc(CCNC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1OCC ZINC000009530039 553277491 /nfs/dbraw/zinc/27/74/91/553277491.db2.gz VZQLQGDRWSSHDF-NZQKXSOJSA-N 0 0 517.673 2.875 50 30 KFEARN CCOc1ccc(CCNC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1OCC ZINC000009530064 553277529 /nfs/dbraw/zinc/27/75/29/553277529.db2.gz BSWJHNFSDMGWFD-KNQAVFIVSA-N 0 0 503.646 2.946 50 30 KFEARN CCOc1ccc(CCNC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1OCC ZINC000009530065 553277472 /nfs/dbraw/zinc/27/74/72/553277472.db2.gz BSWJHNFSDMGWFD-UGKGYDQZSA-N 0 0 503.646 2.946 50 30 KFEARN CCOc1ccc(CCNC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1OCC ZINC000009530066 553277493 /nfs/dbraw/zinc/27/74/93/553277493.db2.gz BSWJHNFSDMGWFD-DENIHFKCSA-N 0 0 503.646 2.946 50 30 KFEARN CCOc1ccc(CCNC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1OCC ZINC000009530067 553277474 /nfs/dbraw/zinc/27/74/74/553277474.db2.gz BSWJHNFSDMGWFD-SIKLNZKXSA-N 0 0 503.646 2.946 50 30 KFEARN COc1ccc(CCNC(=O)Cn2c(=O)c3sccc3n(Cc3ccccc3C#N)c2=O)cc1OC ZINC000009598797 553284826 /nfs/dbraw/zinc/28/48/26/553284826.db2.gz DVYSVKOQDNKURU-UHFFFAOYSA-N 0 0 504.568 2.521 50 30 KFEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)N(CCC)CCC)c1=O ZINC000009692719 553298279 /nfs/dbraw/zinc/29/82/79/553298279.db2.gz QDZUAXLDNGNETD-UHFFFAOYSA-N 0 0 520.586 2.657 50 30 KFEARN C=CCn1cc(C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000009693844 553299079 /nfs/dbraw/zinc/29/90/79/553299079.db2.gz QKDCWAXDKQFHAL-UHFFFAOYSA-N 0 0 506.628 2.934 50 30 KFEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OCCCC)=C(N)OC(CC(=O)OCC)=C2C(=O)OCC ZINC000009695168 553300342 /nfs/dbraw/zinc/30/03/42/553300342.db2.gz QQJVVTWNQSECOY-MHZLTWQESA-N 0 0 512.559 2.771 50 30 KFEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)OCCCC)=C(N)OC(CC(=O)OCC)=C2C(=O)OCC ZINC000009695169 553300340 /nfs/dbraw/zinc/30/03/40/553300340.db2.gz QQJVVTWNQSECOY-HHHXNRCGSA-N 0 0 512.559 2.771 50 30 KFEARN C=CCn1cc(C(=O)N2CCC3(CC2)OCCO3)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000009731257 553302705 /nfs/dbraw/zinc/30/27/05/553302705.db2.gz VHHRNODNCHNSFS-UHFFFAOYSA-N 0 0 515.632 2.731 50 30 KFEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 ZINC000010709051 553338078 /nfs/dbraw/zinc/33/80/78/553338078.db2.gz DBVMRKZFACBHDR-LCUIJRPUSA-N 0 0 546.696 2.678 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000011614311 553339202 /nfs/dbraw/zinc/33/92/02/553339202.db2.gz QCUNQJHYEYMVQG-JDCXBEBJSA-N 0 0 506.580 2.990 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 ZINC000011614312 553339196 /nfs/dbraw/zinc/33/91/96/553339196.db2.gz QCUNQJHYEYMVQG-QFVBLGFASA-N 0 0 506.580 2.990 50 30 KFEARN Cc1ccccc1OC[C@@H](O)Cn1c(N=NC=C(Cl)Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000011852886 553346080 /nfs/dbraw/zinc/34/60/80/553346080.db2.gz GOVSYEBOZNZWPA-BYRUHUISSA-N 0 0 567.990 2.768 50 30 KFEARN Cc1ccccc1OC[C@H](O)Cn1c(N=NC=C(Cl)Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000011852887 553346056 /nfs/dbraw/zinc/34/60/56/553346056.db2.gz GOVSYEBOZNZWPA-JVVJIUFKSA-N 0 0 567.990 2.768 50 30 KFEARN C=C(C)[C@@H]1CC=C(CN2C[C@@H](n3nnc(C(=O)OC)c3C(=O)OC)C[C@H]2C(=O)NCc2ccco2)CC1 ZINC000011974661 553349697 /nfs/dbraw/zinc/34/96/97/553349697.db2.gz KLBALVPTAONOCM-DYXWJJEUSA-N 0 0 511.579 2.679 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000012294021 553356780 /nfs/dbraw/zinc/35/67/80/553356780.db2.gz DCKQMKAJDJFGDE-NLZIUFDSSA-N 0 0 504.564 2.898 50 30 KFEARN CCOC(=O)C1=C(CC)Nc2ccccc2NC1=NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000012524863 553383944 /nfs/dbraw/zinc/38/39/44/553383944.db2.gz LPVJVROGNKPBAT-UHFFFAOYSA-N 0 0 525.631 2.926 50 30 KFEARN COc1cc(OC)c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1OC ZINC000012541057 553389288 /nfs/dbraw/zinc/38/92/88/553389288.db2.gz GHLHCBLHXUHAKY-UHFFFAOYSA-N 0 0 519.576 2.759 50 30 KFEARN O=C1Nc2c(cc(Cl)cc2Cl)C1=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000012561307 553394574 /nfs/dbraw/zinc/39/45/74/553394574.db2.gz JHKFWXDFOHWWNA-UHFFFAOYSA-N 0 0 500.320 2.691 50 30 KFEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F ZINC000012617680 553402936 /nfs/dbraw/zinc/40/29/36/553402936.db2.gz FVMJCDGXOPCHKK-UCQKPKSFSA-N 0 0 502.564 2.884 50 30 KFEARN CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)c1C ZINC000012644430 553408706 /nfs/dbraw/zinc/40/87/06/553408706.db2.gz KMXBBDNSCSAGTO-UHFFFAOYSA-N 0 0 518.592 2.855 50 30 KFEARN Cc1cc(C)nc(NC(=NC(=O)NC2C3CC4CC(C3)CC2C4)NCCc2ccc(S(N)(=O)=O)cc2)n1 ZINC000012652023 553409774 /nfs/dbraw/zinc/40/97/74/553409774.db2.gz XHWBQVPGHZXFNJ-UHFFFAOYSA-N 0 0 525.679 2.875 50 30 KFEARN N#CCCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(F)cc1 ZINC000012825130 553421093 /nfs/dbraw/zinc/42/10/93/553421093.db2.gz DKPGAMATQFTLTB-UHFFFAOYSA-N 0 0 509.943 2.604 50 30 KFEARN Cc1ccc(S(=O)(=O)/N=C(\CN2CCCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 ZINC000012867416 553423840 /nfs/dbraw/zinc/42/38/40/553423840.db2.gz HIWYAHVIFFHTMY-OCOZRVBESA-N 0 0 504.678 2.841 50 30 KFEARN CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COS(C)(=O)=O)O1 ZINC000012875811 553424737 /nfs/dbraw/zinc/42/47/37/553424737.db2.gz UNRWYSJKJKUNPJ-JWUWHIAWSA-N 0 0 508.633 2.701 50 30 biogenic KFEARN CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COS(C)(=O)=O)O1 ZINC000012875818 553424738 /nfs/dbraw/zinc/42/47/38/553424738.db2.gz UNRWYSJKJKUNPJ-MVBDEECLSA-N 0 0 508.633 2.701 50 30 biogenic KFEARN CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)C1=O ZINC000012882604 553425778 /nfs/dbraw/zinc/42/57/78/553425778.db2.gz KXXAMCBAYNHVFA-VWLOTQADSA-N 0 0 511.604 2.733 50 30 KFEARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)C1=O ZINC000012882611 553425776 /nfs/dbraw/zinc/42/57/76/553425776.db2.gz KXXAMCBAYNHVFA-RUZDIDTESA-N 0 0 511.604 2.733 50 30 KFEARN COc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)cc(OC)c1OC ZINC000013129860 553450983 /nfs/dbraw/zinc/45/09/83/553450983.db2.gz NLGJIRFGHLUPOR-UHFFFAOYSA-N 0 0 519.576 2.759 50 30 KFEARN CN(CCOc1ccc(Br)cc1)CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000013135825 553452826 /nfs/dbraw/zinc/45/28/26/553452826.db2.gz MGWZWVKLRCDJKG-UHFFFAOYSA-N 0 0 509.426 2.869 50 30 KFEARN CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000013146528 553455231 /nfs/dbraw/zinc/45/52/31/553455231.db2.gz QUJPLHQJSDQTII-JOCHJYFZSA-N 0 0 518.661 2.653 50 30 KFEARN CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000013146529 553455323 /nfs/dbraw/zinc/45/53/23/553455323.db2.gz QUJPLHQJSDQTII-QFIPXVFZSA-N 0 0 518.661 2.653 50 30 KFEARN COc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1[N+](=O)[O-] ZINC000013148641 553455990 /nfs/dbraw/zinc/45/59/90/553455990.db2.gz SNBGEHHZNZTBBV-UHFFFAOYSA-N 0 0 504.521 2.650 50 30 KFEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1 ZINC000013148967 553456111 /nfs/dbraw/zinc/45/61/11/553456111.db2.gz PRBIJMMQVAYAFT-UHFFFAOYSA-N 0 0 519.608 2.590 50 30 KFEARN CCCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(CC)cc2)cc1 ZINC000013563598 553472015 /nfs/dbraw/zinc/47/20/15/553472015.db2.gz WLWPZDZWDICHBI-HXUWFJFHSA-N 0 0 520.590 2.660 50 30 KFEARN CCCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(CC)cc2)cc1 ZINC000013563601 553472022 /nfs/dbraw/zinc/47/20/22/553472022.db2.gz WLWPZDZWDICHBI-FQEVSTJZSA-N 0 0 520.590 2.660 50 30 KFEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1NC(=O)Cc1ccccc1Cl ZINC000013624464 553478350 /nfs/dbraw/zinc/47/83/50/553478350.db2.gz BYFYVPWSQILYRF-JICHNDPSSA-N 0 0 512.440 2.907 50 30 KFEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1NC(=O)Cc1ccccc1Cl ZINC000013624467 553478235 /nfs/dbraw/zinc/47/82/35/553478235.db2.gz BYFYVPWSQILYRF-SIYQDOFTSA-N 0 0 512.440 2.907 50 30 KFEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1NC(=O)Cc1ccccc1Cl ZINC000013624469 553478250 /nfs/dbraw/zinc/47/82/50/553478250.db2.gz BYFYVPWSQILYRF-LOLMUTCCSA-N 0 0 512.440 2.907 50 30 KFEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1NC(=O)Cc1ccccc1Cl ZINC000013624471 553478247 /nfs/dbraw/zinc/47/82/47/553478247.db2.gz BYFYVPWSQILYRF-ZJHDJANISA-N 0 0 512.440 2.907 50 30 KFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 ZINC000013711632 553486016 /nfs/dbraw/zinc/48/60/16/553486016.db2.gz NNXSTXXJWINBID-QHCPKHFHSA-N 0 0 509.515 2.667 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000013766061 553488896 /nfs/dbraw/zinc/48/88/96/553488896.db2.gz ZPORIFUHMZNOJB-WLGHQHAYSA-N 0 0 504.564 2.898 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000013766064 553488945 /nfs/dbraw/zinc/48/89/45/553488945.db2.gz ZPORIFUHMZNOJB-NLZIUFDSSA-N 0 0 504.564 2.898 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC)C3=O)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000013766294 553489213 /nfs/dbraw/zinc/48/92/13/553489213.db2.gz LDRGYSZLLRWHNZ-UGUGFTGJSA-N 0 0 515.591 2.710 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC)C3=O)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000013766297 553489230 /nfs/dbraw/zinc/48/92/30/553489230.db2.gz LDRGYSZLLRWHNZ-FEYWKWKCSA-N 0 0 515.591 2.710 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000013773925 553489565 /nfs/dbraw/zinc/48/95/65/553489565.db2.gz DVVBXGLXGGTJQR-WLGHQHAYSA-N 0 0 504.564 2.898 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000013773927 553489607 /nfs/dbraw/zinc/48/96/07/553489607.db2.gz DVVBXGLXGGTJQR-NLZIUFDSSA-N 0 0 504.564 2.898 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000013775054 553489828 /nfs/dbraw/zinc/48/98/28/553489828.db2.gz SYMRJBLVBUSFJQ-QCHPHUCNSA-N 0 0 521.551 2.890 50 30 KFEARN NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc32)cc1 ZINC000013881919 553494204 /nfs/dbraw/zinc/49/42/04/553494204.db2.gz LQCOSIPKEXCGEN-UHFFFAOYSA-N 0 0 504.597 2.991 50 30 KFEARN CCn1c(SCC(=O)N2NC(C(F)F)=C[C@@]2(O)C(F)F)nnc1-c1cc(C(F)(F)F)n(C)n1 ZINC000013958373 553497706 /nfs/dbraw/zinc/49/77/06/553497706.db2.gz WIMGLCXHSLMUJC-OAHLLOKOSA-N 0 0 503.404 2.617 50 30 KFEARN CCn1c(SCC(=O)N2NC(C(F)F)=C[C@]2(O)C(F)F)nnc1-c1cc(C(F)(F)F)n(C)n1 ZINC000013958374 553497712 /nfs/dbraw/zinc/49/77/12/553497712.db2.gz WIMGLCXHSLMUJC-HNNXBMFYSA-N 0 0 503.404 2.617 50 30 KFEARN CCn1c(SCC(=O)N2NC(C(F)F)=C[C@@]2(O)C(F)F)nnc1-c1cc(C(F)(F)F)nn1C ZINC000013958382 553497740 /nfs/dbraw/zinc/49/77/40/553497740.db2.gz LNUMZFVIMRQOPI-OAHLLOKOSA-N 0 0 503.404 2.617 50 30 KFEARN CCn1c(SCC(=O)N2NC(C(F)F)=C[C@]2(O)C(F)F)nnc1-c1cc(C(F)(F)F)nn1C ZINC000013958383 553497724 /nfs/dbraw/zinc/49/77/24/553497724.db2.gz LNUMZFVIMRQOPI-HNNXBMFYSA-N 0 0 503.404 2.617 50 30 KFEARN C=CCN1C(=O)N/C(=C\c2cc(I)c(OC)c(I)c2)C1=O ZINC000014009403 553499266 /nfs/dbraw/zinc/49/92/66/553499266.db2.gz GICKMHFLIUGBRX-XFFZJAGNSA-N 0 0 510.069 2.983 50 30 KFEARN CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2sccc2C#N)C(C)C)c1 ZINC000014359100 553513314 /nfs/dbraw/zinc/51/33/14/553513314.db2.gz XRGFYYLFARDKBT-FQEVSTJZSA-N 0 0 520.633 2.587 50 30 KFEARN C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000014359745 553513598 /nfs/dbraw/zinc/51/35/98/553513598.db2.gz ZHTRCDTVRSTHJY-CSFMFCKPSA-N 0 0 507.008 2.792 50 30 KFEARN C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000014359751 553513607 /nfs/dbraw/zinc/51/36/07/553513607.db2.gz ZHTRCDTVRSTHJY-IQTNXWDOSA-N 0 0 507.008 2.792 50 30 KFEARN N#CCCN(Cc1cccnc1)Cn1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)oc1=S ZINC000014360533 553513996 /nfs/dbraw/zinc/51/39/96/553513996.db2.gz FCNAEHAXPVADDQ-UHFFFAOYSA-N 0 0 500.606 2.662 50 30 KFEARN C=CCOc1cccc(C(=O)N2CC(=O)N(Cc3ccc(OC)cc3)C[C@H](OCC(=O)N(CC)CC)C2)c1 ZINC000014535670 553518121 /nfs/dbraw/zinc/51/81/21/553518121.db2.gz OPUQIXOZRFCVJQ-SANMLTNESA-N 0 0 523.630 2.998 50 30 KFEARN C=CCOc1cccc(C(=O)N2CC(=O)N(Cc3ccc(OC)cc3)C[C@@H](OCC(=O)N(CC)CC)C2)c1 ZINC000014535671 553518138 /nfs/dbraw/zinc/51/81/38/553518138.db2.gz OPUQIXOZRFCVJQ-AREMUKBSSA-N 0 0 523.630 2.998 50 30 KFEARN CCN(CC)C(=O)CO[C@H]1CN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC(=O)N(CCc2ccccc2)C1 ZINC000014539912 553518578 /nfs/dbraw/zinc/51/85/78/553518578.db2.gz WMPVJBNQPHJPMD-HHHXNRCGSA-N 0 0 533.669 2.590 50 30 KFEARN CCN(CC)C(=O)CO[C@@H]1CN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC(=O)N(CCc2ccccc2)C1 ZINC000014539913 553518520 /nfs/dbraw/zinc/51/85/20/553518520.db2.gz WMPVJBNQPHJPMD-MHZLTWQESA-N 0 0 533.669 2.590 50 30 KFEARN COc1c(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCN(C)CC3)n2)cccc1[N+](=O)[O-] ZINC000014921271 553521521 /nfs/dbraw/zinc/52/15/21/553521521.db2.gz STZJNLISKVMHRU-OEAKJJBVSA-N 0 0 508.499 2.638 50 30 KFEARN Cc1cccc(C(=O)Oc2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)c1 ZINC000015011530 553525412 /nfs/dbraw/zinc/52/54/12/553525412.db2.gz UJUTZBMMDXQTEC-OVVQPSECSA-N 0 0 503.563 2.518 50 30 KFEARN CCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC)/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@]1(C)O ZINC000015105870 553527858 /nfs/dbraw/zinc/52/78/58/553527858.db2.gz XCHGLPYETUMHLR-JQCRZWANSA-N 0 0 516.616 2.926 50 30 KFEARN CCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](C(=O)OCC)/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@]1(C)O ZINC000015105876 553527871 /nfs/dbraw/zinc/52/78/71/553527871.db2.gz XCHGLPYETUMHLR-MMRWLRQTSA-N 0 0 516.616 2.926 50 30 KFEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000015837202 553537481 /nfs/dbraw/zinc/53/74/81/553537481.db2.gz GEDKEPRDBXBTQE-XDHUDOTRSA-N 0 0 506.555 2.707 50 30 KFEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000015837205 553537411 /nfs/dbraw/zinc/53/74/11/553537411.db2.gz GEDKEPRDBXBTQE-BXKMTCNYSA-N 0 0 506.555 2.707 50 30 KFEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000015837206 553537435 /nfs/dbraw/zinc/53/74/35/553537435.db2.gz GEDKEPRDBXBTQE-OSPHWJPCSA-N 0 0 506.555 2.707 50 30 KFEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000015837209 553537390 /nfs/dbraw/zinc/53/73/90/553537390.db2.gz GEDKEPRDBXBTQE-MZNJEOGPSA-N 0 0 506.555 2.707 50 30 KFEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000015880038 553539932 /nfs/dbraw/zinc/53/99/32/553539932.db2.gz JCZPHVMMSRJVSL-VWLOTQADSA-N 0 0 524.570 2.776 50 30 KFEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000015880039 553539984 /nfs/dbraw/zinc/53/99/84/553539984.db2.gz JCZPHVMMSRJVSL-RUZDIDTESA-N 0 0 524.570 2.776 50 30 KFEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000015952856 553545774 /nfs/dbraw/zinc/54/57/74/553545774.db2.gz DHSQVGWIUXECKE-GKVSMKOHSA-N 0 0 508.571 2.938 50 30 KFEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000015952857 553545766 /nfs/dbraw/zinc/54/57/66/553545766.db2.gz DHSQVGWIUXECKE-SSOJOUAXSA-N 0 0 508.571 2.938 50 30 KFEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000015952858 553545798 /nfs/dbraw/zinc/54/57/98/553545798.db2.gz DHSQVGWIUXECKE-NSYGIPOTSA-N 0 0 508.571 2.938 50 30 KFEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000015952859 553545710 /nfs/dbraw/zinc/54/57/10/553545710.db2.gz DHSQVGWIUXECKE-CRICUBBOSA-N 0 0 508.571 2.938 50 30 KFEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000015978973 553548147 /nfs/dbraw/zinc/54/81/47/553548147.db2.gz YXMBEZZQPDRHPG-KDURUIRLSA-N 0 0 502.589 2.869 50 30 KFEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)c1 ZINC000015978976 553548150 /nfs/dbraw/zinc/54/81/50/553548150.db2.gz YXMBEZZQPDRHPG-OALUTQOASA-N 0 0 502.589 2.869 50 30 KFEARN C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N)c1ccccc1 ZINC000016044361 553553993 /nfs/dbraw/zinc/55/39/93/553553993.db2.gz KTTRVAKBVMKEAN-GOSISDBHSA-N 0 0 520.567 2.509 50 30 KFEARN C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N)c1ccccc1 ZINC000016044362 553553976 /nfs/dbraw/zinc/55/39/76/553553976.db2.gz KTTRVAKBVMKEAN-SFHVURJKSA-N 0 0 520.567 2.509 50 30 KFEARN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1OC ZINC000016286252 553558868 /nfs/dbraw/zinc/55/88/68/553558868.db2.gz MEJRWAHIEUVLMP-BXKMTCNYSA-N 0 0 508.571 2.938 50 30 KFEARN COc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCc1ccccc1 ZINC000016671027 553571425 /nfs/dbraw/zinc/57/14/25/553571425.db2.gz DQCTWIGHZBTKON-OVVQPSECSA-N 0 0 505.579 2.578 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000016676634 553571691 /nfs/dbraw/zinc/57/16/91/553571691.db2.gz DCKQMKAJDJFGDE-WLGHQHAYSA-N 0 0 504.564 2.898 50 30 KFEARN C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1OC ZINC000016700547 553574412 /nfs/dbraw/zinc/57/44/12/553574412.db2.gz QRHPRJOIGNXCIC-WLGHQHAYSA-N 0 0 506.580 2.990 50 30 KFEARN C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1OC ZINC000016700548 553574422 /nfs/dbraw/zinc/57/44/22/553574422.db2.gz QRHPRJOIGNXCIC-NLZIUFDSSA-N 0 0 506.580 2.990 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC=C)C3=O)c(=O)n2[C@@H]1c1cccs1 ZINC000016701253 553574788 /nfs/dbraw/zinc/57/47/88/553574788.db2.gz FIFNBQNZKQVGGC-SADKCHQCSA-N 0 0 503.605 2.929 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC=C)C3=O)c(=O)n2[C@H]1c1cccs1 ZINC000016701255 553574753 /nfs/dbraw/zinc/57/47/53/553574753.db2.gz FIFNBQNZKQVGGC-AGGMBTAESA-N 0 0 503.605 2.929 50 30 KFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1F ZINC000016729126 553575582 /nfs/dbraw/zinc/57/55/82/553575582.db2.gz OJTGWVOSEZPTNG-HSZRJFAPSA-N 0 0 500.523 2.849 50 30 KFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)cc1F ZINC000016729129 553575566 /nfs/dbraw/zinc/57/55/66/553575566.db2.gz OJTGWVOSEZPTNG-QHCPKHFHSA-N 0 0 500.523 2.849 50 30 KFEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000016730980 553576899 /nfs/dbraw/zinc/57/68/99/553576899.db2.gz TYYNRHONODIEDA-QHCPKHFHSA-N 0 0 512.534 2.922 50 30 KFEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000016730983 553576927 /nfs/dbraw/zinc/57/69/27/553576927.db2.gz TYYNRHONODIEDA-HSZRJFAPSA-N 0 0 512.534 2.922 50 30 KFEARN CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000016741239 553579606 /nfs/dbraw/zinc/57/96/06/553579606.db2.gz DOTJSSCZNSJYTP-MUUNZHRXSA-N 0 0 507.562 2.955 50 30 KFEARN CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000016741240 553579594 /nfs/dbraw/zinc/57/95/94/553579594.db2.gz DOTJSSCZNSJYTP-NDEPHWFRSA-N 0 0 507.562 2.955 50 30 KFEARN Cc1c(C#N)c(=O)n(C)c(N2CCC(C(N)=O)CC2)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O ZINC000016750095 553580641 /nfs/dbraw/zinc/58/06/41/553580641.db2.gz JGWQWPZMZWRVKF-STZFKDTASA-N 0 0 521.668 2.711 50 30 KFEARN C=CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000016791076 553582682 /nfs/dbraw/zinc/58/26/82/553582682.db2.gz LXMJZIUUICDSSX-YZSQISJMSA-N 0 0 510.645 2.544 50 30 KFEARN COc1cc(C=NN=c2cc(N(C)C)[nH]c(N(C)C)n2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000016945641 553584577 /nfs/dbraw/zinc/58/45/77/553584577.db2.gz PDZJIEKNBDVURF-OEAKJJBVSA-N 0 0 515.552 2.739 50 30 KFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000016972146 553585618 /nfs/dbraw/zinc/58/56/18/553585618.db2.gz MMWYNZVZKVEZRT-QFIPXVFZSA-N 0 0 518.588 2.569 50 30 KFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000016972151 553585642 /nfs/dbraw/zinc/58/56/42/553585642.db2.gz MMWYNZVZKVEZRT-JOCHJYFZSA-N 0 0 518.588 2.569 50 30 KFEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000017207063 553590637 /nfs/dbraw/zinc/59/06/37/553590637.db2.gz RZPJQMULHMPJNZ-QFIPXVFZSA-N 0 0 500.573 2.726 50 30 KFEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000017207067 553590585 /nfs/dbraw/zinc/59/05/85/553590585.db2.gz RZPJQMULHMPJNZ-JOCHJYFZSA-N 0 0 500.573 2.726 50 30 KFEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000017466174 553596722 /nfs/dbraw/zinc/59/67/22/553596722.db2.gz KZEXODSPXRRDKR-GOSISDBHSA-N 0 0 541.047 2.524 50 30 KFEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1 ZINC000017466178 553596744 /nfs/dbraw/zinc/59/67/44/553596744.db2.gz KZEXODSPXRRDKR-SFHVURJKSA-N 0 0 541.047 2.524 50 30 KFEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000017466424 553596725 /nfs/dbraw/zinc/59/67/25/553596725.db2.gz IFHMKYNCLKFIGB-GOSISDBHSA-N 0 0 541.047 2.524 50 30 KFEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1 ZINC000017466429 553596796 /nfs/dbraw/zinc/59/67/96/553596796.db2.gz IFHMKYNCLKFIGB-SFHVURJKSA-N 0 0 541.047 2.524 50 30 KFEARN C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)ccc1Cl ZINC000017527580 553597115 /nfs/dbraw/zinc/59/71/15/553597115.db2.gz HRNLWFKGRKKECI-LJQANCHMSA-N 0 0 559.037 2.663 50 30 KFEARN C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)ccc1Cl ZINC000017527582 553597117 /nfs/dbraw/zinc/59/71/17/553597117.db2.gz HRNLWFKGRKKECI-IBGZPJMESA-N 0 0 559.037 2.663 50 30 KFEARN Nn1c(Cc2ccccc2F)nnc1SCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000017546266 553597727 /nfs/dbraw/zinc/59/77/27/553597727.db2.gz LDUINRXGQZXMPV-UHFFFAOYSA-N 0 0 531.639 2.703 50 30 KFEARN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1OC ZINC000018120737 553605425 /nfs/dbraw/zinc/60/54/25/553605425.db2.gz MEJRWAHIEUVLMP-OSPHWJPCSA-N 0 0 508.571 2.938 50 30 KFEARN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1OC ZINC000018120768 553605353 /nfs/dbraw/zinc/60/53/53/553605353.db2.gz MEJRWAHIEUVLMP-XDHUDOTRSA-N 0 0 508.571 2.938 50 30 KFEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1 ZINC000018163673 553606582 /nfs/dbraw/zinc/60/65/82/553606582.db2.gz ZVDBTDVUSLQNCU-BRJLIKDPSA-N 0 0 512.324 2.978 50 30 KFEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1 ZINC000018163675 553606841 /nfs/dbraw/zinc/60/68/41/553606841.db2.gz ZVDBTDVUSLQNCU-ROTLSHHCSA-N 0 0 512.324 2.978 50 30 KFEARN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1OC ZINC000018168630 553606881 /nfs/dbraw/zinc/60/68/81/553606881.db2.gz MEJRWAHIEUVLMP-MZNJEOGPSA-N 0 0 508.571 2.938 50 30 KFEARN COc1cc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(Br)c1OC(C)=O ZINC000018201149 553610221 /nfs/dbraw/zinc/61/02/21/553610221.db2.gz JFNIGEPJRJEDKV-HNNXBMFYSA-N 0 0 510.300 2.925 50 30 KFEARN COc1cc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(Br)c1OC(C)=O ZINC000018201150 553610217 /nfs/dbraw/zinc/61/02/17/553610217.db2.gz JFNIGEPJRJEDKV-OAHLLOKOSA-N 0 0 510.300 2.925 50 30 KFEARN N#Cc1cc2c(N)c(C(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)sc2nc1N ZINC000018227562 553610779 /nfs/dbraw/zinc/61/07/79/553610779.db2.gz OVIVUMMWZRBTLO-UHFFFAOYSA-N 0 0 501.531 2.782 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000019800529 193885548 /nfs/dbraw/zinc/88/55/48/193885548.db2.gz GXEGFCDDLBVSOD-QFVBLGFASA-N 0 0 506.580 2.990 50 30 KFEARN CCN1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1 ZINC000019891189 553630157 /nfs/dbraw/zinc/63/01/57/553630157.db2.gz AWRKOVBQJOYUJX-UHFFFAOYSA-N 0 0 504.406 2.656 50 30 KFEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020025497 553663485 /nfs/dbraw/zinc/66/34/85/553663485.db2.gz RIZIMAUAJTXEGN-XMMPIXPASA-N 0 0 527.643 2.546 50 30 KFEARN Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020025500 553663504 /nfs/dbraw/zinc/66/35/04/553663504.db2.gz RIZIMAUAJTXEGN-DEOSSOPVSA-N 0 0 527.643 2.546 50 30 KFEARN COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000020057698 553671109 /nfs/dbraw/zinc/67/11/09/553671109.db2.gz LYGXXLIRPCRIMX-QFIPXVFZSA-N 0 0 500.523 2.762 50 30 KFEARN COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000020057699 553671054 /nfs/dbraw/zinc/67/10/54/553671054.db2.gz LYGXXLIRPCRIMX-JOCHJYFZSA-N 0 0 500.523 2.762 50 30 KFEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@]23c2ccccc2N(C)C3=O)cc1 ZINC000020059196 553671705 /nfs/dbraw/zinc/67/17/05/553671705.db2.gz AKJNBAXTTGRUBB-MUUNZHRXSA-N 0 0 505.571 2.517 50 30 KFEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@]23c2ccccc2N(C)C3=O)cc1 ZINC000020059198 553671626 /nfs/dbraw/zinc/67/16/26/553671626.db2.gz AKJNBAXTTGRUBB-NDEPHWFRSA-N 0 0 505.571 2.517 50 30 KFEARN COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc1OC ZINC000020152796 553596835 /nfs/dbraw/zinc/59/68/35/553596835.db2.gz HHKBKHFJMGTJRY-UHFFFAOYSA-N 0 0 512.566 2.849 50 30 KFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000020171509 553601990 /nfs/dbraw/zinc/60/19/90/553601990.db2.gz BFLRJLARRXSQFY-DEOSSOPVSA-N 0 0 512.559 2.632 50 30 KFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000020171511 553602032 /nfs/dbraw/zinc/60/20/32/553602032.db2.gz BFLRJLARRXSQFY-XMMPIXPASA-N 0 0 512.559 2.632 50 30 KFEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000020219302 553614812 /nfs/dbraw/zinc/61/48/12/553614812.db2.gz ZAFQWJIVFNDCME-VWLOTQADSA-N 0 0 524.570 2.776 50 30 KFEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000020219303 553614824 /nfs/dbraw/zinc/61/48/24/553614824.db2.gz ZAFQWJIVFNDCME-RUZDIDTESA-N 0 0 524.570 2.776 50 30 KFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2 ZINC000020229797 553617066 /nfs/dbraw/zinc/61/70/66/553617066.db2.gz HXENEXZWLWMURC-QHCPKHFHSA-N 0 0 509.515 2.667 50 30 KFEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(Cc2cccc([N+](=O)[O-])c2)c1=O ZINC000020237128 553623528 /nfs/dbraw/zinc/62/35/28/553623528.db2.gz XZVULDBWKPGTGD-UHFFFAOYSA-N 0 0 514.494 2.964 50 30 KFEARN C=CCn1cc(C(=O)N(C)CC(OC)OC)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21 ZINC000020240498 553626362 /nfs/dbraw/zinc/62/63/62/553626362.db2.gz BFRCTABKTVOGHY-UHFFFAOYSA-N 0 0 525.627 2.625 50 30 KFEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020267771 553630639 /nfs/dbraw/zinc/63/06/39/553630639.db2.gz OVWKEJKZURVFBD-VWLOTQADSA-N 0 0 507.587 2.824 50 30 KFEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020267773 553630744 /nfs/dbraw/zinc/63/07/44/553630744.db2.gz OVWKEJKZURVFBD-RUZDIDTESA-N 0 0 507.587 2.824 50 30 KFEARN CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020280769 553631009 /nfs/dbraw/zinc/63/10/09/553631009.db2.gz ZSRBTBSMCCFCJI-QHCPKHFHSA-N 0 0 511.575 2.727 50 30 KFEARN CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020280772 553631013 /nfs/dbraw/zinc/63/10/13/553631013.db2.gz ZSRBTBSMCCFCJI-HSZRJFAPSA-N 0 0 511.575 2.727 50 30 KFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cc(OC)c(OC)cc2OC)c([O-])c1 ZINC000020309748 553637166 /nfs/dbraw/zinc/63/71/66/553637166.db2.gz ULCGFSMJVFLKHA-HSZRJFAPSA-N 0 0 500.548 2.957 50 30 KFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cc(OC)c(OC)cc2OC)c([O-])c1 ZINC000020309751 553637085 /nfs/dbraw/zinc/63/70/85/553637085.db2.gz ULCGFSMJVFLKHA-QHCPKHFHSA-N 0 0 500.548 2.957 50 30 KFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2OC)c([O-])c1 ZINC000020309761 553637073 /nfs/dbraw/zinc/63/70/73/553637073.db2.gz KPWVZSCZAXCEEG-OAQYLSRUSA-N 0 0 500.548 2.957 50 30 KFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2OC)c([O-])c1 ZINC000020309763 553637247 /nfs/dbraw/zinc/63/72/47/553637247.db2.gz KPWVZSCZAXCEEG-NRFANRHFSA-N 0 0 500.548 2.957 50 30 KFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c([O-])c1 ZINC000020309797 553637188 /nfs/dbraw/zinc/63/71/88/553637188.db2.gz LEOQHLPRPXUVKZ-JOCHJYFZSA-N 0 0 500.548 2.957 50 30 KFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c([O-])c1 ZINC000020309801 553637202 /nfs/dbraw/zinc/63/72/02/553637202.db2.gz LEOQHLPRPXUVKZ-QFIPXVFZSA-N 0 0 500.548 2.957 50 30 KFEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000020332552 553639782 /nfs/dbraw/zinc/63/97/82/553639782.db2.gz WIMFWUDUIKUWKF-RUZDIDTESA-N 0 0 506.555 2.933 50 30 KFEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000020332556 553639849 /nfs/dbraw/zinc/63/98/49/553639849.db2.gz WIMFWUDUIKUWKF-VWLOTQADSA-N 0 0 506.555 2.933 50 30 KFEARN C=C(C)CN1CCN(C(=O)CCCN(C)S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1 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553649589 /nfs/dbraw/zinc/64/95/89/553649589.db2.gz XGPGOMNGHLFJSE-GDLZYMKVSA-N 0 0 519.598 2.907 50 30 KFEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@]23c2ccccc2N(C)C3=O)cc1 ZINC000020443882 553649571 /nfs/dbraw/zinc/64/95/71/553649571.db2.gz XGPGOMNGHLFJSE-LJAQVGFWSA-N 0 0 519.598 2.907 50 30 KFEARN N#Cc1ccccc1S(=O)(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1 ZINC000020463116 553656362 /nfs/dbraw/zinc/65/63/62/553656362.db2.gz CHJUMWAFZIZKJS-UHFFFAOYSA-N 0 0 509.979 2.656 50 30 KFEARN N#Cc1ccccc1S(=O)(=O)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1 ZINC000020463128 553656449 /nfs/dbraw/zinc/65/64/49/553656449.db2.gz QEGYGMIXNHBIAW-UHFFFAOYSA-N 0 0 509.979 2.656 50 30 KFEARN Cc1nn(C)cc1Cn1c(=O)[nH]c(=O)c2c1NC(c1ccc(F)cc1)=NC2(C(F)(F)F)C(F)(F)F ZINC000020602313 553677677 /nfs/dbraw/zinc/67/76/77/553677677.db2.gz SETGQDSMBDHSRR-UHFFFAOYSA-N 0 0 504.366 2.958 50 30 KFEARN O=C(c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(Cc2ccccc2)CC1 ZINC000020618028 553680668 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/nfs/dbraw/zinc/78/96/59/553789659.db2.gz PIOATSOIOWIIMR-LJAQVGFWSA-N 0 0 501.583 2.982 50 30 KFEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000024147671 553789662 /nfs/dbraw/zinc/78/96/62/553789662.db2.gz NVSXMUGHHNXCLH-GDLZYMKVSA-N 0 0 517.582 2.683 50 30 KFEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000024147675 553789712 /nfs/dbraw/zinc/78/97/12/553789712.db2.gz NVSXMUGHHNXCLH-LJAQVGFWSA-N 0 0 517.582 2.683 50 30 KFEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@]23c2ccccc2N(C)C3=O)cc1 ZINC000024147842 553789709 /nfs/dbraw/zinc/78/97/09/553789709.db2.gz FXUWXUBZCOTCKV-GDLZYMKVSA-N 0 0 517.582 2.683 50 30 KFEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@]23c2ccccc2N(C)C3=O)cc1 ZINC000024147846 553789725 /nfs/dbraw/zinc/78/97/25/553789725.db2.gz FXUWXUBZCOTCKV-LJAQVGFWSA-N 0 0 517.582 2.683 50 30 KFEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@]23c2ccccc2N(C)C3=O)cc1C ZINC000024192891 553789950 /nfs/dbraw/zinc/78/99/50/553789950.db2.gz FYOWFJUVRARYSY-SSEXGKCCSA-N 0 0 531.609 2.991 50 30 KFEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@]23c2ccccc2N(C)C3=O)cc1C ZINC000024192892 553790045 /nfs/dbraw/zinc/79/00/45/553790045.db2.gz FYOWFJUVRARYSY-PMERELPUSA-N 0 0 531.609 2.991 50 30 KFEARN CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000024192893 553789926 /nfs/dbraw/zinc/78/99/26/553789926.db2.gz UALWDMANWYWMPD-WWOZWPLTSA-N 0 0 531.609 2.831 50 30 KFEARN CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000024192894 553789931 /nfs/dbraw/zinc/78/99/31/553789931.db2.gz UALWDMANWYWMPD-ADSBAMQRSA-N 0 0 531.609 2.831 50 30 KFEARN CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000024192895 553790063 /nfs/dbraw/zinc/79/00/63/553790063.db2.gz UALWDMANWYWMPD-HZAQMHFWSA-N 0 0 531.609 2.831 50 30 KFEARN CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000024192896 553789965 /nfs/dbraw/zinc/78/99/65/553789965.db2.gz UALWDMANWYWMPD-QTEAWJPNSA-N 0 0 531.609 2.831 50 30 KFEARN CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OC)c(C)c1)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000024192899 553789994 /nfs/dbraw/zinc/78/99/94/553789994.db2.gz IHYIARNHFRIBFD-GDLZYMKVSA-N 0 0 519.598 2.825 50 30 KFEARN CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OC)c(C)c1)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000024192900 553789978 /nfs/dbraw/zinc/78/99/78/553789978.db2.gz IHYIARNHFRIBFD-LJAQVGFWSA-N 0 0 519.598 2.825 50 30 KFEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@]23c2ccccc2N(C)C3=O)cc1C ZINC000024192927 553789988 /nfs/dbraw/zinc/78/99/88/553789988.db2.gz FSNHYYBOFFEZQG-GDLZYMKVSA-N 0 0 517.582 2.601 50 30 KFEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@]23c2ccccc2N(C)C3=O)cc1C ZINC000024192928 553790056 /nfs/dbraw/zinc/79/00/56/553790056.db2.gz FSNHYYBOFFEZQG-LJAQVGFWSA-N 0 0 517.582 2.601 50 30 KFEARN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000024192986 553789991 /nfs/dbraw/zinc/78/99/91/553789991.db2.gz NVPSBVPRAURMFG-MUUNZHRXSA-N 0 0 505.571 2.517 50 30 KFEARN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000024192987 553790059 /nfs/dbraw/zinc/79/00/59/553790059.db2.gz NVPSBVPRAURMFG-NDEPHWFRSA-N 0 0 505.571 2.517 50 30 KFEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@]23c2ccccc2N(CC)C3=O)cc1C ZINC000024193143 553790267 /nfs/dbraw/zinc/79/02/67/553790267.db2.gz TVRJPXSTPLRUIF-SSEXGKCCSA-N 0 0 531.609 2.991 50 30 KFEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@]23c2ccccc2N(CC)C3=O)cc1C ZINC000024193144 553790307 /nfs/dbraw/zinc/79/03/07/553790307.db2.gz TVRJPXSTPLRUIF-PMERELPUSA-N 0 0 531.609 2.991 50 30 KFEARN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCN1CCOCC1 ZINC000024193189 553790519 /nfs/dbraw/zinc/79/05/19/553790519.db2.gz YDCJSVYLQWEIGX-WWOZWPLTSA-N 0 0 531.609 2.831 50 30 KFEARN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCN1CCOCC1 ZINC000024193190 553790489 /nfs/dbraw/zinc/79/04/89/553790489.db2.gz YDCJSVYLQWEIGX-ADSBAMQRSA-N 0 0 531.609 2.831 50 30 KFEARN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCN1CCOCC1 ZINC000024193191 553790530 /nfs/dbraw/zinc/79/05/30/553790530.db2.gz YDCJSVYLQWEIGX-HZAQMHFWSA-N 0 0 531.609 2.831 50 30 KFEARN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCN1CCOCC1 ZINC000024193192 553790564 /nfs/dbraw/zinc/79/05/64/553790564.db2.gz YDCJSVYLQWEIGX-QTEAWJPNSA-N 0 0 531.609 2.831 50 30 KFEARN Cc1ccc(N(CCC#N)C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000024755651 553791762 /nfs/dbraw/zinc/79/17/62/553791762.db2.gz FVIYEDGDRHVFMJ-UHFFFAOYSA-N 0 0 527.599 2.657 50 30 KFEARN COc1ccc(-c2cnc3ncnn3c2N2CCCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1OC ZINC000025162497 553803208 /nfs/dbraw/zinc/80/32/08/553803208.db2.gz HIXPJNWYIGJRFT-UHFFFAOYSA-N 0 0 519.587 2.581 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000025540334 553809797 /nfs/dbraw/zinc/80/97/97/553809797.db2.gz XJDZTQIZFNCFAA-XOYGFPHKSA-N 0 0 519.535 2.798 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000025540340 553809785 /nfs/dbraw/zinc/80/97/85/553809785.db2.gz XJDZTQIZFNCFAA-YJADQXIJSA-N 0 0 519.535 2.798 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000025581251 553811733 /nfs/dbraw/zinc/81/17/33/553811733.db2.gz PJHKJCPQBXWHFC-OWXSRONMSA-N 0 0 517.607 2.956 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000025581257 553811673 /nfs/dbraw/zinc/81/16/73/553811673.db2.gz PJHKJCPQBXWHFC-ZMIGGIFCSA-N 0 0 517.607 2.956 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000027017419 553823353 /nfs/dbraw/zinc/82/33/53/553823353.db2.gz IERFYHPUFOJJOG-WLGHQHAYSA-N 0 0 504.564 2.898 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 ZINC000027017424 553823447 /nfs/dbraw/zinc/82/34/47/553823447.db2.gz IERFYHPUFOJJOG-NLZIUFDSSA-N 0 0 504.564 2.898 50 30 KFEARN Cc1ccc(S(=O)(=O)/N=C(/CN2CCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C)cc1 ZINC000027570516 553835201 /nfs/dbraw/zinc/83/52/01/553835201.db2.gz BSJKVAINJVPLQO-AGHKFTSRSA-N 0 0 504.678 2.839 50 30 KFEARN Cc1ccc(S(=O)(=O)/N=C(/CN2CCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C)cc1 ZINC000027570520 553835189 /nfs/dbraw/zinc/83/51/89/553835189.db2.gz BSJKVAINJVPLQO-VHAJSEAWSA-N 0 0 504.678 2.839 50 30 KFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1cccc(O)c1 ZINC000027988093 553837093 /nfs/dbraw/zinc/83/70/93/553837093.db2.gz MIFUSTLZFUICFA-QFIPXVFZSA-N 0 0 500.573 2.792 50 30 KFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1cccc(O)c1 ZINC000027988100 553837023 /nfs/dbraw/zinc/83/70/23/553837023.db2.gz MIFUSTLZFUICFA-JOCHJYFZSA-N 0 0 500.573 2.792 50 30 KFEARN CO[C@H]1C2=CC(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](OC)C[C@@H]1C)C2=O ZINC000030727262 553855562 /nfs/dbraw/zinc/85/55/62/553855562.db2.gz MCAHMSDENAOJFZ-BVXDHVRPSA-N 0 0 574.671 2.713 50 30 in-vitro KFEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)c1C#N ZINC000032731994 553874183 /nfs/dbraw/zinc/87/41/83/553874183.db2.gz OCWWNCKDDAOTFR-UHFFFAOYSA-N 0 0 523.571 2.619 50 30 KFEARN COc1cc(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)ccc1OCC(=O)N1CCOCC1 ZINC000032911265 1059452407 /nfs/dbraw/zinc/45/24/07/1059452407.db2.gz NYFAHAWDSBFYJY-XYGWBWBKSA-N 0 0 508.571 2.970 50 30 KFEARN C=CCOc1ccc(C=CC(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1 ZINC000032971957 553883264 /nfs/dbraw/zinc/88/32/64/553883264.db2.gz RZOCWVXEMHCGFA-JLHYYAGUSA-N 0 0 511.623 2.500 50 30 KFEARN N#Cc1cccc(NC(=O)[C@@H]2CCCN(c3ccc4cc(S(=O)(=O)N5CCOCC5)ccc4n3)C2)c1 ZINC000032975511 553884198 /nfs/dbraw/zinc/88/41/98/553884198.db2.gz GZPPTHRNUWSRHA-OAQYLSRUSA-N 0 0 505.600 2.982 50 30 KFEARN N#Cc1cccc(NC(=O)[C@H]2CCCN(c3ccc4cc(S(=O)(=O)N5CCOCC5)ccc4n3)C2)c1 ZINC000032975512 553884256 /nfs/dbraw/zinc/88/42/56/553884256.db2.gz GZPPTHRNUWSRHA-NRFANRHFSA-N 0 0 505.600 2.982 50 30 KFEARN O=C(NC[C@H](c1cccs1)N1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000032999983 553888074 /nfs/dbraw/zinc/88/80/74/553888074.db2.gz AHPUXAPFAHVTOQ-LJQANCHMSA-N 0 0 500.042 2.801 50 30 KFEARN O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000032999984 553888039 /nfs/dbraw/zinc/88/80/39/553888039.db2.gz AHPUXAPFAHVTOQ-IBGZPJMESA-N 0 0 500.042 2.801 50 30 KFEARN C=CCN(CC=C)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2cc(OC)ccc2OC)c1 ZINC000033033239 553892050 /nfs/dbraw/zinc/89/20/50/553892050.db2.gz KLVOZEIYQBVHIZ-UHFFFAOYSA-N 0 0 500.621 2.728 50 30 KFEARN C=CCN(CC=C)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2cc(C)ccc2NC(C)=O)c1 ZINC000033033571 553893085 /nfs/dbraw/zinc/89/30/85/553893085.db2.gz WTIZIRBPDXTLJG-UHFFFAOYSA-N 0 0 511.648 2.978 50 30 KFEARN N#Cc1cc(C#N)c(SCC(=O)Nc2ccc(NC(=O)CSc3nc(N)c(C#N)cc3C#N)cc2)nc1N ZINC000033355552 553935555 /nfs/dbraw/zinc/93/55/55/553935555.db2.gz SXTNATCKXWQLOJ-UHFFFAOYSA-N 0 0 540.594 2.589 50 30 KFEARN CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=N[C@H]5CS(=O)(=O)C[C@@H]5S4)c3)CC2)cc1 ZINC000033357771 553950936 /nfs/dbraw/zinc/95/09/36/553950936.db2.gz NZJDUQVWMXODFI-VXKWHMMOSA-N 0 0 533.075 2.995 50 30 KFEARN CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=N[C@H]5CS(=O)(=O)C[C@H]5S4)c3)CC2)cc1 ZINC000033357772 553950952 /nfs/dbraw/zinc/95/09/52/553950952.db2.gz NZJDUQVWMXODFI-FCHUYYIVSA-N 0 0 533.075 2.995 50 30 KFEARN O=S(=O)(c1ccc2c(c1)C(=NNc1ccccc1)c1cc(S(=O)(=O)N3CCOCC3)ccc1-2)N1CCOCC1 ZINC000033358241 553953918 /nfs/dbraw/zinc/95/39/18/553953918.db2.gz XZTXHTULNGFEGH-UHFFFAOYSA-N 0 0 568.677 2.573 50 30 KFEARN COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCC(=O)N1CCOCC1 ZINC000033358622 553957059 /nfs/dbraw/zinc/95/70/59/553957059.db2.gz NHGOOCHDIYWRAQ-TURZUDJPSA-N 0 0 538.653 2.544 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000033534590 553961975 /nfs/dbraw/zinc/96/19/75/553961975.db2.gz MRUCFGVQHOBARO-WLGHQHAYSA-N 0 0 506.580 2.990 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000033534591 553961965 /nfs/dbraw/zinc/96/19/65/553961965.db2.gz MRUCFGVQHOBARO-NLZIUFDSSA-N 0 0 506.580 2.990 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000033633144 553965232 /nfs/dbraw/zinc/96/52/32/553965232.db2.gz SMCBZZZYGTYRNA-XPCGLTFESA-N 0 0 506.580 2.990 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000033633145 553965254 /nfs/dbraw/zinc/96/52/54/553965254.db2.gz SMCBZZZYGTYRNA-MGSPXPDISA-N 0 0 506.580 2.990 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000033633687 553965234 /nfs/dbraw/zinc/96/52/34/553965234.db2.gz IZVWEBZHKMVWBE-NLZIUFDSSA-N 0 0 504.564 2.898 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000033633689 553965418 /nfs/dbraw/zinc/96/54/18/553965418.db2.gz IZVWEBZHKMVWBE-WLGHQHAYSA-N 0 0 504.564 2.898 50 30 KFEARN C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1\C(C)=NN(c2cccc([N+](=O)[O-])c2)C1=O ZINC000033907828 553976360 /nfs/dbraw/zinc/97/63/60/553976360.db2.gz HGLBNEZCLXQMNQ-CBAIGBLSSA-N 0 0 505.581 2.885 50 30 KFEARN Cc1cccc(C(=O)Oc2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)c1 ZINC000033908953 553976414 /nfs/dbraw/zinc/97/64/14/553976414.db2.gz UJUTZBMMDXQTEC-IMRQLAEWSA-N 0 0 503.563 2.518 50 30 KFEARN CCCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(CC)cc2)cc1 ZINC000033921352 553976623 /nfs/dbraw/zinc/97/66/23/553976623.db2.gz WLWPZDZWDICHBI-BWHPKIFCSA-N 0 0 520.590 2.660 50 30 KFEARN CCCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(CC)cc2)cc1 ZINC000033921353 553976538 /nfs/dbraw/zinc/97/65/38/553976538.db2.gz WLWPZDZWDICHBI-SSQQOGHWSA-N 0 0 520.590 2.660 50 30 KFEARN CN(C)c1nc(N2CCN(c3ccccc3F)CC2)nc2c1CN(S(=O)(=O)c1ccccc1C#N)CC2 ZINC000034676865 553983245 /nfs/dbraw/zinc/98/32/45/553983245.db2.gz MXWAMYDMZVJELD-UHFFFAOYSA-N 0 0 521.622 2.627 50 30 KFEARN CCN(C)c1nc(N2CCN(c3ccccc3)CC2)nc2c1CN(S(=O)(=O)c1ccccc1C#N)CC2 ZINC000034676882 553983265 /nfs/dbraw/zinc/98/32/65/553983265.db2.gz MRKVFJJWIZZTGH-UHFFFAOYSA-N 0 0 517.659 2.878 50 30 KFEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)sc2C1 ZINC000034853950 554021239 /nfs/dbraw/zinc/02/12/39/554021239.db2.gz IURNHRMTGYQXDH-OAHLLOKOSA-N 0 0 503.606 2.598 50 30 KFEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)sc2C1 ZINC000034853953 554021322 /nfs/dbraw/zinc/02/13/22/554021322.db2.gz IURNHRMTGYQXDH-HNNXBMFYSA-N 0 0 503.606 2.598 50 30 KFEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 ZINC000034935028 554033189 /nfs/dbraw/zinc/03/31/89/554033189.db2.gz IWYGHNJCHLBWAG-QHCPKHFHSA-N 0 0 512.559 2.632 50 30 KFEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 ZINC000034935031 554033269 /nfs/dbraw/zinc/03/32/69/554033269.db2.gz IWYGHNJCHLBWAG-HSZRJFAPSA-N 0 0 512.559 2.632 50 30 KFEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2C[C@@H](C)O[C@H](C)C2)c1 ZINC000035535090 554058091 /nfs/dbraw/zinc/05/80/91/554058091.db2.gz YXMBEZZQPDRHPG-RTBURBONSA-N 0 0 502.589 2.869 50 30 KFEARN N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@H](C(=O)NCCN3CCOCC3)[C@@H]2C1 ZINC000035908020 554092325 /nfs/dbraw/zinc/09/23/25/554092325.db2.gz LBLAQDVZEZSNJO-DHLKQENFSA-N 0 0 513.564 2.893 50 30 KFEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCN(C(C)=O)CC3)C2)[C@H](c2cccc(Oc3ccccc3)c2)NC1=O ZINC000035969693 554113625 /nfs/dbraw/zinc/11/36/25/554113625.db2.gz NCSXJPFKQCIZAI-MHZLTWQESA-N 0 0 529.597 2.518 50 30 KFEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCN(C(C)=O)CC3)C2)[C@@H](c2cccc(Oc3ccccc3)c2)NC1=O ZINC000035969696 554113573 /nfs/dbraw/zinc/11/35/73/554113573.db2.gz NCSXJPFKQCIZAI-HHHXNRCGSA-N 0 0 529.597 2.518 50 30 KFEARN C=CCN1C2=C(C(=O)N(CCC(=O)NN3CCOCC3)C2)[C@H](c2cccc(Oc3ccccc3)c2)NC1=O ZINC000035969699 554113620 /nfs/dbraw/zinc/11/36/20/554113620.db2.gz GJTXQKFTEITWIF-SANMLTNESA-N 0 0 517.586 2.581 50 30 KFEARN C=CCN1C2=C(C(=O)N(CCC(=O)NN3CCOCC3)C2)[C@@H](c2cccc(Oc3ccccc3)c2)NC1=O ZINC000035969704 554113543 /nfs/dbraw/zinc/11/35/43/554113543.db2.gz GJTXQKFTEITWIF-AREMUKBSSA-N 0 0 517.586 2.581 50 30 KFEARN C=CCN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)N3CCOCC3)C2)[C@@H](c2ccc(C)cc2)NC1=O ZINC000035969855 554113627 /nfs/dbraw/zinc/11/36/27/554113627.db2.gz LWZIELNPXRWIFC-JYFHCDHNSA-N 0 0 500.599 2.814 50 30 KFEARN C=CCN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)N3CCOCC3)C2)[C@H](c2ccc(C)cc2)NC1=O ZINC000035969858 554113561 /nfs/dbraw/zinc/11/35/61/554113561.db2.gz LWZIELNPXRWIFC-OZXSUGGESA-N 0 0 500.599 2.814 50 30 KFEARN C=CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)N3CCOCC3)C2)[C@@H](c2ccc(C)cc2)NC1=O ZINC000035969862 554113583 /nfs/dbraw/zinc/11/35/83/554113583.db2.gz LWZIELNPXRWIFC-ZEQKJWHPSA-N 0 0 500.599 2.814 50 30 KFEARN C=CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)N3CCOCC3)C2)[C@H](c2ccc(C)cc2)NC1=O ZINC000035969865 554113614 /nfs/dbraw/zinc/11/36/14/554113614.db2.gz LWZIELNPXRWIFC-BVAGGSTKSA-N 0 0 500.599 2.814 50 30 KFEARN C=CCN1C(=O)N[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C1CN1CCN(C(=O)NC(C)(C)C)CC1 ZINC000036026069 554140511 /nfs/dbraw/zinc/14/05/11/554140511.db2.gz ROLVFNFZIFVCBF-HSZRJFAPSA-N 0 0 513.639 2.890 50 30 KFEARN C=CCN1C(=O)N[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C1CN1CCN(C(=O)NC(C)(C)C)CC1 ZINC000036026071 554140871 /nfs/dbraw/zinc/14/08/71/554140871.db2.gz ROLVFNFZIFVCBF-QHCPKHFHSA-N 0 0 513.639 2.890 50 30 KFEARN C=CCn1c(CN(CCN2CCOCC2)C(=O)C2CCCC2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031098 554144952 /nfs/dbraw/zinc/14/49/52/554144952.db2.gz ZQPXPACWKDWZQO-UHFFFAOYSA-N 0 0 500.665 2.894 50 30 KFEARN C=CCn1c(CN(CCN2CCOCC2)C(=O)Cc2ccccc2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031100 554144928 /nfs/dbraw/zinc/14/49/28/554144928.db2.gz VMIHTUPIIWETMN-UHFFFAOYSA-N 0 0 522.671 2.947 50 30 KFEARN C=CCn1c(CN(CCN2CCOCC2)C(=O)NC(C)(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031865 554145566 /nfs/dbraw/zinc/14/55/66/554145566.db2.gz CDEWDQKAOXIPBT-UHFFFAOYSA-N 0 0 503.669 2.685 50 30 KFEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CCOC)S(=O)(=O)c1ccc(OC)cc1 ZINC000036032444 554146036 /nfs/dbraw/zinc/14/60/36/554146036.db2.gz XXXKPOAYAGXQNY-UHFFFAOYSA-N 0 0 519.645 2.889 50 30 KFEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(OC)c2)n1CCOC)S(=O)(=O)c1ccccc1 ZINC000036032446 554145954 /nfs/dbraw/zinc/14/59/54/554145954.db2.gz QLNRMUXYUDALRX-UHFFFAOYSA-N 0 0 519.645 2.889 50 30 KFEARN CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1OCC ZINC000036034657 554146299 /nfs/dbraw/zinc/14/62/99/554146299.db2.gz ANAGBVHKJZAQHO-UHFFFAOYSA-N 0 0 502.593 2.553 50 30 KFEARN C=CCN(CC(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000036062907 554162273 /nfs/dbraw/zinc/16/22/73/554162273.db2.gz IQIRGCACAYEMEM-UHFFFAOYSA-N 0 0 507.616 2.678 50 30 KFEARN C=CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1ccc2c(c1)OCO2 ZINC000036074115 554172993 /nfs/dbraw/zinc/17/29/93/554172993.db2.gz BREUARYPTXHTSA-UHFFFAOYSA-N 0 0 515.570 2.858 50 30 KFEARN C=CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000036074208 554173321 /nfs/dbraw/zinc/17/33/21/554173321.db2.gz LDFQITDFBCQXSF-UHFFFAOYSA-N 0 0 521.643 2.986 50 30 KFEARN CCOC(=O)[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1 ZINC000036556727 554225572 /nfs/dbraw/zinc/22/55/72/554225572.db2.gz XCHGLPYETUMHLR-QBFCIXHTSA-N 0 0 516.616 2.926 50 30 KFEARN CCOC(=O)[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1 ZINC000036556730 554225559 /nfs/dbraw/zinc/22/55/59/554225559.db2.gz XCHGLPYETUMHLR-HQPWBYKYSA-N 0 0 516.616 2.926 50 30 KFEARN COCCNC(=O)[C@]1(OCc2cccc(C(F)(F)F)c2)C[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2C#N)C1 ZINC000037421656 554243200 /nfs/dbraw/zinc/24/32/00/554243200.db2.gz LARNNYSCIOQZGQ-WBJOIXBTSA-N 0 0 522.520 2.696 50 30 KFEARN COCCNC(=O)[C@]1(OCc2cccc(C(F)(F)F)c2)C[C@@H](O)[C@@H](O)[C@@H](OCc2ccccc2C#N)C1 ZINC000037421658 554243159 /nfs/dbraw/zinc/24/31/59/554243159.db2.gz LARNNYSCIOQZGQ-QENXHYHDSA-N 0 0 522.520 2.696 50 30 KFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000038139749 554261300 /nfs/dbraw/zinc/26/13/00/554261300.db2.gz KKQAOLNLGYUHGF-HSZRJFAPSA-N 0 0 530.599 2.800 50 30 KFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000038139750 554261377 /nfs/dbraw/zinc/26/13/77/554261377.db2.gz KKQAOLNLGYUHGF-QHCPKHFHSA-N 0 0 530.599 2.800 50 30 KFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000038139764 554261386 /nfs/dbraw/zinc/26/13/86/554261386.db2.gz DWMVRFYWSXRRFL-JOCHJYFZSA-N 0 0 535.018 2.976 50 30 KFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000038139765 554261343 /nfs/dbraw/zinc/26/13/43/554261343.db2.gz DWMVRFYWSXRRFL-QFIPXVFZSA-N 0 0 535.018 2.976 50 30 KFEARN CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)c1 ZINC000038139841 554261630 /nfs/dbraw/zinc/26/16/30/554261630.db2.gz WOLWYAPVFPUXJF-UHFFFAOYSA-N 0 0 543.602 2.650 50 30 KFEARN C=CCn1c(SCC(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)nnc1-c1ccc(Cl)cc1 ZINC000038139891 554261749 /nfs/dbraw/zinc/26/17/49/554261749.db2.gz LIYVZPLQPQXPGQ-UHFFFAOYSA-N 0 0 548.069 2.789 50 30 KFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(Cl)c1 ZINC000038140086 554262583 /nfs/dbraw/zinc/26/25/83/554262583.db2.gz JYUYUGRPCTZXOB-JOCHJYFZSA-N 0 0 535.018 2.976 50 30 KFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000038140088 554262565 /nfs/dbraw/zinc/26/25/65/554262565.db2.gz JYUYUGRPCTZXOB-QFIPXVFZSA-N 0 0 535.018 2.976 50 30 KFEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000038140406 554263340 /nfs/dbraw/zinc/26/33/40/554263340.db2.gz AVPLZNYCZADGQH-CRICUBBOSA-N 0 0 538.597 2.946 50 30 KFEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000038140407 554263364 /nfs/dbraw/zinc/26/33/64/554263364.db2.gz AVPLZNYCZADGQH-SSOJOUAXSA-N 0 0 538.597 2.946 50 30 KFEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000038140408 554263350 /nfs/dbraw/zinc/26/33/50/554263350.db2.gz AVPLZNYCZADGQH-NSYGIPOTSA-N 0 0 538.597 2.946 50 30 KFEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000038140409 554263392 /nfs/dbraw/zinc/26/33/92/554263392.db2.gz AVPLZNYCZADGQH-GKVSMKOHSA-N 0 0 538.597 2.946 50 30 KFEARN CCCCCN(C(=O)CCC(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000038140796 554264398 /nfs/dbraw/zinc/26/43/98/554264398.db2.gz AXYCQGOVEVHMJM-SFHVURJKSA-N 0 0 540.621 2.664 50 30 KFEARN CCCCCN(C(=O)CCC(=O)O[C@H](C)C(=O)Nc1cccc(C#N)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000038140797 554264496 /nfs/dbraw/zinc/26/44/96/554264496.db2.gz AXYCQGOVEVHMJM-GOSISDBHSA-N 0 0 540.621 2.664 50 30 KFEARN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)cc1 ZINC000038140854 554264505 /nfs/dbraw/zinc/26/45/05/554264505.db2.gz LZCJFDGCDDYNIX-AAXFWFPKSA-N 0 0 579.690 2.953 50 30 biogenic KFEARN Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000038145837 554268257 /nfs/dbraw/zinc/26/82/57/554268257.db2.gz GOQRBEWALAGXRK-UHFFFAOYSA-N 0 0 534.660 2.519 50 30 KFEARN C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)N=C4CCCCCN4)cc3)c2)C[C@H](C)O1 ZINC000038152347 554272510 /nfs/dbraw/zinc/27/25/10/554272510.db2.gz UKKNJOWJLXUIOS-KDURUIRLSA-N 0 0 548.687 2.988 50 30 KFEARN C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)N=C4CCCCCN4)cc3)c2)C[C@H](C)O1 ZINC000038152348 554272531 /nfs/dbraw/zinc/27/25/31/554272531.db2.gz UKKNJOWJLXUIOS-OALUTQOASA-N 0 0 548.687 2.988 50 30 KFEARN C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)N=C4CCCCCN4)cc3)c2)C[C@@H](C)O1 ZINC000038152349 554272486 /nfs/dbraw/zinc/27/24/86/554272486.db2.gz UKKNJOWJLXUIOS-RTBURBONSA-N 0 0 548.687 2.988 50 30 KFEARN C/C(Cl)=C\Cn1c(NN=C2C(=O)N(Cc3ccccc3)c3ccccc32)nc2c1c(=O)[nH]c(=O)n2C ZINC000038168743 554273617 /nfs/dbraw/zinc/27/36/17/554273617.db2.gz NNIAHRNRAYACFC-CRECPMRHSA-N 0 0 503.950 2.929 50 30 KFEARN N#Cc1cc(C#N)c(SCC(=O)Nc2ccccc2NC(=O)CSc2nc(N)c(C#N)cc2C#N)nc1N ZINC000053277362 554330944 /nfs/dbraw/zinc/33/09/44/554330944.db2.gz BUPKYQANNXWXGX-UHFFFAOYSA-N 0 0 540.594 2.589 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000053305724 554332908 /nfs/dbraw/zinc/33/29/08/554332908.db2.gz UPMZLJDGBIHEGY-CBYYHRJHSA-N 0 0 536.606 2.999 50 30 KFEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O ZINC000053308061 554335503 /nfs/dbraw/zinc/33/55/03/554335503.db2.gz QWZXMMAFZAGPJZ-QFIPXVFZSA-N 0 0 575.412 2.845 50 30 KFEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O ZINC000053308064 554335469 /nfs/dbraw/zinc/33/54/69/554335469.db2.gz QWZXMMAFZAGPJZ-JOCHJYFZSA-N 0 0 575.412 2.845 50 30 KFEARN COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000057063748 554352380 /nfs/dbraw/zinc/35/23/80/554352380.db2.gz GEKQBGNRBCZKSD-ICSRJNTNSA-N 0 0 503.559 2.866 50 30 KFEARN COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000057063749 554352252 /nfs/dbraw/zinc/35/22/52/554352252.db2.gz GEKQBGNRBCZKSD-QUCCMNQESA-N 0 0 503.559 2.866 50 30 KFEARN COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000057063750 554352276 /nfs/dbraw/zinc/35/22/76/554352276.db2.gz GEKQBGNRBCZKSD-AZUAARDMSA-N 0 0 503.559 2.866 50 30 KFEARN COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000057063751 554352213 /nfs/dbraw/zinc/35/22/13/554352213.db2.gz GEKQBGNRBCZKSD-UYAOXDASSA-N 0 0 503.559 2.866 50 30 KFEARN Cc1ccc(S(=O)(=O)N=C(CN2CCCCC2)NCCCNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000057256227 554353339 /nfs/dbraw/zinc/35/33/39/554353339.db2.gz QDDVJXTXFROIQE-UHFFFAOYSA-N 0 0 506.694 2.835 50 30 KFEARN C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000057291675 554353731 /nfs/dbraw/zinc/35/37/31/554353731.db2.gz QZFYAGRQADBDDZ-UHFFFAOYSA-N 0 0 507.576 2.516 50 30 KFEARN C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000059611988 554412119 /nfs/dbraw/zinc/41/21/19/554412119.db2.gz DBWVRQNLUXSMOI-LJQANCHMSA-N 0 0 526.575 2.884 50 30 KFEARN C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000059611992 554412214 /nfs/dbraw/zinc/41/22/14/554412214.db2.gz DBWVRQNLUXSMOI-IBGZPJMESA-N 0 0 526.575 2.884 50 30 KFEARN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)c1C ZINC000059735555 554427222 /nfs/dbraw/zinc/42/72/22/554427222.db2.gz XBYXRCJHCSPKQV-HSZRJFAPSA-N 0 0 541.601 2.736 50 30 KFEARN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)c1C ZINC000059735560 554427414 /nfs/dbraw/zinc/42/74/14/554427414.db2.gz XBYXRCJHCSPKQV-QHCPKHFHSA-N 0 0 541.601 2.736 50 30 KFEARN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(=O)OC)cc2)c1C ZINC000059735578 554427310 /nfs/dbraw/zinc/42/73/10/554427310.db2.gz ZYXQMSADXQQJHI-HSZRJFAPSA-N 0 0 539.585 2.505 50 30 KFEARN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(=O)OC)cc2)c1C ZINC000059735581 554427372 /nfs/dbraw/zinc/42/73/72/554427372.db2.gz ZYXQMSADXQQJHI-QHCPKHFHSA-N 0 0 539.585 2.505 50 30 KFEARN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 ZINC000059758370 554428118 /nfs/dbraw/zinc/42/81/18/554428118.db2.gz UKOQEPGCRBXDDK-UHFFFAOYSA-N 0 0 536.658 2.852 50 30 KFEARN C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)S1 ZINC000059835407 554436828 /nfs/dbraw/zinc/43/68/28/554436828.db2.gz LSXZCABEAROHRS-ZVMZLPNLSA-N 0 0 552.613 2.959 50 30 KFEARN C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)S1 ZINC000059835413 554436877 /nfs/dbraw/zinc/43/68/77/554436877.db2.gz LSXZCABEAROHRS-TUJXVDMFSA-N 0 0 552.613 2.959 50 30 KFEARN C#CCn1c2cc(OC)c(OC)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000060266460 554504573 /nfs/dbraw/zinc/50/45/73/554504573.db2.gz FHYDNGRBLLVAHO-PZLTZHMVSA-N 0 0 529.640 2.892 50 30 KFEARN C#CCn1c2cc(OC)c(OC)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000060266468 554504700 /nfs/dbraw/zinc/50/47/00/554504700.db2.gz FHYDNGRBLLVAHO-KZIUFBKBSA-N 0 0 529.640 2.892 50 30 KFEARN C#CCn1c2cc(OC)c(OC)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000060266472 554504658 /nfs/dbraw/zinc/50/46/58/554504658.db2.gz FHYDNGRBLLVAHO-AUDDJOTCSA-N 0 0 529.640 2.892 50 30 KFEARN COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H]1C(OS(=O)(=O)c3ccc(C)cc3)=CS(=O)(=O)[C@H]12 ZINC000070665014 553595416 /nfs/dbraw/zinc/59/54/16/553595416.db2.gz DCZYXTFPZNWWQB-FEFVXZRJSA-N 0 0 597.711 2.878 50 30 biogenic KFEARN COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H]1C(OS(=O)(=O)c3ccc(C)cc3)=CS(=O)(=O)[C@@H]12 ZINC000070665016 553595534 /nfs/dbraw/zinc/59/55/34/553595534.db2.gz DCZYXTFPZNWWQB-NEPBVAKOSA-N 0 0 597.711 2.878 50 30 biogenic KFEARN COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H]1C(OS(=O)(=O)c3ccc(C)cc3)=CS(=O)(=O)[C@H]12 ZINC000070665018 553595476 /nfs/dbraw/zinc/59/54/76/553595476.db2.gz DCZYXTFPZNWWQB-SAFSCYAJSA-N 0 0 597.711 2.878 50 30 biogenic KFEARN COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H]1C(OS(=O)(=O)c3ccc(C)cc3)=CS(=O)(=O)[C@@H]12 ZINC000070665020 553595504 /nfs/dbraw/zinc/59/55/04/553595504.db2.gz DCZYXTFPZNWWQB-YFHMFROQSA-N 0 0 597.711 2.878 50 30 biogenic KFEARN CO[C@H]1C[C@H](O[C@H]2CC[C@]3(/C=N/O)[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 ZINC000070669839 553599258 /nfs/dbraw/zinc/59/92/58/553599258.db2.gz PEPJAXXSCUKYOD-HMHREVCMSA-N 0 0 563.688 2.694 50 30 biogenic KFEARN CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1Oc1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000070673437 553603629 /nfs/dbraw/zinc/60/36/29/553603629.db2.gz JSSYUFYKKJGNOD-LOGGWFROSA-N 0 0 553.564 2.618 50 30 biogenic KFEARN CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(/C=N/CC#N)[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 ZINC000070673691 553604126 /nfs/dbraw/zinc/60/41/26/553604126.db2.gz LWKAZUCECAEDKN-SCTMSXDFSA-N 0 0 586.726 2.829 50 30 biogenic KFEARN CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(/C=N/CC#N)[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 ZINC000070673692 553604081 /nfs/dbraw/zinc/60/40/81/553604081.db2.gz LWKAZUCECAEDKN-SPGDSJLJSA-N 0 0 586.726 2.829 50 30 biogenic KFEARN CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(/C=N/CC#N)[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 ZINC000070673699 553604109 /nfs/dbraw/zinc/60/41/09/553604109.db2.gz LWKAZUCECAEDKN-NVSMNMNOSA-N 0 0 586.726 2.829 50 30 biogenic KFEARN CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(/C=N/CC#N)[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 ZINC000070673703 553604015 /nfs/dbraw/zinc/60/40/15/553604015.db2.gz LWKAZUCECAEDKN-YBCPDMLGSA-N 0 0 586.726 2.829 50 30 biogenic KFEARN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1 ZINC000070691934 553608809 /nfs/dbraw/zinc/60/88/09/553608809.db2.gz RPCYENFQQJKDTO-QBRHEHFTSA-N 0 0 550.652 2.600 50 30 biogenic KFEARN 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)NCc1ccccn1 ZINC000070692009 553609155 /nfs/dbraw/zinc/60/91/55/553609155.db2.gz UPZGIFPOHKVUEQ-QBRHEHFTSA-N 0 0 552.668 2.824 50 30 biogenic KFEARN 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)NCCc1ccc(O)c(O)c1 ZINC000070692184 553610144 /nfs/dbraw/zinc/61/01/44/553610144.db2.gz KURRBQDJFMJEPP-REFOUDIZSA-N 0 0 597.705 2.883 50 30 biogenic KFEARN CC(C)(C)OC(=O)NCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000070692185 553610145 /nfs/dbraw/zinc/61/01/45/553610145.db2.gz IACALMMWQADCHJ-YYBXSYQRSA-N 0 0 517.619 2.633 50 30 biogenic KFEARN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000070692228 553610353 /nfs/dbraw/zinc/61/03/53/553610353.db2.gz LSBAJWCLHNATOA-YKSMDOFHSA-N 0 0 639.742 2.719 50 30 biogenic KFEARN COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000070692229 553610372 /nfs/dbraw/zinc/61/03/72/553610372.db2.gz LSBAJWCLHNATOA-CJHXIQTOSA-N 0 0 639.742 2.719 50 30 biogenic KFEARN 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)NCc1cccnc1 ZINC000070692362 553611432 /nfs/dbraw/zinc/61/14/32/553611432.db2.gz OSYJQPDGJSDHNJ-QBRHEHFTSA-N 0 0 552.668 2.824 50 30 biogenic KFEARN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1 ZINC000070692403 553611655 /nfs/dbraw/zinc/61/16/55/553611655.db2.gz NLCKTSCVJVRAIX-REFOUDIZSA-N 0 0 595.689 2.659 50 30 biogenic KFEARN C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CNC(=O)OC(C)(C)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000070696854 553611665 /nfs/dbraw/zinc/61/16/65/553611665.db2.gz KFJDXMDKSFHVDG-DHXFVQRASA-N 0 0 531.646 2.879 50 30 biogenic KFEARN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O ZINC000070696873 553611976 /nfs/dbraw/zinc/61/19/76/553611976.db2.gz CBFHDXFEGKQLNJ-YDJYJGKJSA-N 0 0 543.613 2.749 50 30 biogenic KFEARN CC(C)CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000070697085 553612251 /nfs/dbraw/zinc/61/22/51/553612251.db2.gz KOSXVWULRPOZFV-MWRQVSSFSA-N 0 0 517.663 2.885 50 30 biogenic KFEARN COC(=O)[C@H]1C[C@@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000070697097 553612229 /nfs/dbraw/zinc/61/22/29/553612229.db2.gz WSRHHQCMLAXXNM-YOLDSWPWSA-N 0 0 615.720 2.848 50 30 biogenic KFEARN COC(=O)[C@H]1C[C@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000070697101 553612256 /nfs/dbraw/zinc/61/22/56/553612256.db2.gz WSRHHQCMLAXXNM-YFZHPASFSA-N 0 0 615.720 2.848 50 30 biogenic KFEARN COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000070697109 553612254 /nfs/dbraw/zinc/61/22/54/553612254.db2.gz WSRHHQCMLAXXNM-XIACMKBSSA-N 0 0 615.720 2.848 50 30 biogenic KFEARN COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000070697112 553612258 /nfs/dbraw/zinc/61/22/58/553612258.db2.gz WSRHHQCMLAXXNM-YMMWELEISA-N 0 0 615.720 2.848 50 30 biogenic KFEARN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1 ZINC000070697177 553612502 /nfs/dbraw/zinc/61/25/02/553612502.db2.gz ZRRGVFNBIQCWFU-QBRHEHFTSA-N 0 0 550.652 2.600 50 30 biogenic KFEARN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H]1CCCCNC1=O ZINC000070697241 553612445 /nfs/dbraw/zinc/61/24/45/553612445.db2.gz QRXKFDDFOMNQEU-QYGCWDSGSA-N 0 0 556.700 2.927 50 30 biogenic KFEARN 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)NCCCn1ccnc1 ZINC000070697573 553613043 /nfs/dbraw/zinc/61/30/43/553613043.db2.gz RYQGATQKZXBYNI-QBRHEHFTSA-N 0 0 569.699 2.516 50 30 biogenic KFEARN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccco1 ZINC000070697648 553612951 /nfs/dbraw/zinc/61/29/51/553612951.db2.gz KUOIOLIROJEQAC-KZRSSFNRSA-N 0 0 539.625 2.798 50 30 biogenic KFEARN 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)NCc1ccncc1 ZINC000070698278 553614155 /nfs/dbraw/zinc/61/41/55/553614155.db2.gz ROQCYJKALZMEFU-QBRHEHFTSA-N 0 0 552.668 2.824 50 30 biogenic KFEARN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccncc1 ZINC000070698604 553614802 /nfs/dbraw/zinc/61/48/02/553614802.db2.gz XDXIGUCJSZNBRG-QBRHEHFTSA-N 0 0 550.652 2.600 50 30 biogenic KFEARN COC(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)OC ZINC000070698716 553614730 /nfs/dbraw/zinc/61/47/30/553614730.db2.gz HILGGRLSUGSIMC-XOAARHKISA-N 0 0 533.662 2.877 50 30 biogenic KFEARN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000070698729 553614796 /nfs/dbraw/zinc/61/47/96/553614796.db2.gz CRPMXODYUHOEFR-DXFGNNMSSA-N 0 0 637.726 2.927 50 30 biogenic KFEARN COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000070698734 553614809 /nfs/dbraw/zinc/61/48/09/553614809.db2.gz CRPMXODYUHOEFR-LAOVQPNZSA-N 0 0 637.726 2.927 50 30 biogenic KFEARN C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccc2c1OCO2 ZINC000070698980 553615358 /nfs/dbraw/zinc/61/53/58/553615358.db2.gz BLVQLEYJEAAYBR-UCCIMSATSA-N 0 0 593.673 2.934 50 30 biogenic KFEARN CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C#N)[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 ZINC000070708155 553632260 /nfs/dbraw/zinc/63/22/60/553632260.db2.gz PQYWNPQSYWMPGQ-ACLXTEGSSA-N 0 0 545.673 2.758 50 30 biogenic KFEARN CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C#N)[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 ZINC000070708159 553632279 /nfs/dbraw/zinc/63/22/79/553632279.db2.gz PQYWNPQSYWMPGQ-KLMOFONMSA-N 0 0 545.673 2.758 50 30 biogenic KFEARN CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C#N)[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 ZINC000070708161 553632251 /nfs/dbraw/zinc/63/22/51/553632251.db2.gz PQYWNPQSYWMPGQ-OEUIKRKZSA-N 0 0 545.673 2.758 50 30 biogenic KFEARN CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C#N)[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 ZINC000070708164 553632245 /nfs/dbraw/zinc/63/22/45/553632245.db2.gz PQYWNPQSYWMPGQ-FHUITGKVSA-N 0 0 545.673 2.758 50 30 biogenic KFEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@H](O)C[C@@]21C ZINC000071770521 553636505 /nfs/dbraw/zinc/63/65/05/553636505.db2.gz QAEVJNCCRJTPEE-GORJHGIUSA-N 0 0 513.400 2.840 50 30 KFEARN CS(=O)(=O)N1CCN(c2c3cc(C#N)ccc3ncc2S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 ZINC000071775263 553637064 /nfs/dbraw/zinc/63/70/64/553637064.db2.gz OKIKTDUKYMLXHA-UHFFFAOYSA-N 0 0 508.984 2.813 50 30 KFEARN O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1 ZINC000071788228 553638289 /nfs/dbraw/zinc/63/82/89/553638289.db2.gz LHOAUCZIIQFZMI-NRFANRHFSA-N 0 0 511.531 2.985 50 30 KFEARN CCOC(=O)N1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1 ZINC000072138143 553644585 /nfs/dbraw/zinc/64/45/85/553644585.db2.gz OBAZVCYDFSOHQZ-UHFFFAOYSA-N 0 0 548.415 2.792 50 30 KFEARN C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000072191978 553645854 /nfs/dbraw/zinc/64/58/54/553645854.db2.gz OPRAKYPUJYFBHH-QGZVFWFLSA-N 0 0 502.622 2.740 50 30 KFEARN C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000072191980 553646020 /nfs/dbraw/zinc/64/60/20/553646020.db2.gz OPRAKYPUJYFBHH-KRWDZBQOSA-N 0 0 502.622 2.740 50 30 KFEARN CCOC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)[C@H](O)c1ccccc1 ZINC000079216675 553670968 /nfs/dbraw/zinc/67/09/68/553670968.db2.gz DGZOAZONTZPAPL-HCJFPOKNSA-N 0 0 653.769 2.894 50 30 biogenic KFEARN CCOC(=O)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)[C@H](O)c1ccccc1 ZINC000079216677 553670962 /nfs/dbraw/zinc/67/09/62/553670962.db2.gz DGZOAZONTZPAPL-ZFRJVUOWSA-N 0 0 653.769 2.894 50 30 biogenic KFEARN CCOC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)[C@@H](O)c1ccccc1 ZINC000079216679 553670904 /nfs/dbraw/zinc/67/09/04/553670904.db2.gz DGZOAZONTZPAPL-YOLBFKADSA-N 0 0 653.769 2.894 50 30 biogenic KFEARN CCOC(=O)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)[C@@H](O)c1ccccc1 ZINC000079216680 553670881 /nfs/dbraw/zinc/67/08/81/553670881.db2.gz DGZOAZONTZPAPL-LXAGUDLBSA-N 0 0 653.769 2.894 50 30 biogenic KFEARN Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc1 ZINC000083253999 553676355 /nfs/dbraw/zinc/67/63/55/553676355.db2.gz VWGDQEZCDGHEJR-UHFFFAOYSA-N 0 0 520.641 2.515 50 30 KFEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c2c1OCO2 ZINC000085412805 553680667 /nfs/dbraw/zinc/68/06/67/553680667.db2.gz JBCKALSKSCWBLU-VBKZILBWSA-N 0 0 511.483 2.919 50 30 KFEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c2c1OCO2 ZINC000085412809 553680640 /nfs/dbraw/zinc/68/06/40/553680640.db2.gz JBCKALSKSCWBLU-XOBRGWDASA-N 0 0 511.483 2.919 50 30 KFEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c2c1OCO2 ZINC000085412812 553680728 /nfs/dbraw/zinc/68/07/28/553680728.db2.gz JBCKALSKSCWBLU-JLTOFOAXSA-N 0 0 511.483 2.919 50 30 KFEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c2c1OCO2 ZINC000085412816 553680659 /nfs/dbraw/zinc/68/06/59/553680659.db2.gz 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KFEARN O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000096022261 553720415 /nfs/dbraw/zinc/72/04/15/553720415.db2.gz WDMDQNGQMFVQNT-OAHLLOKOSA-N 0 0 516.338 2.841 50 30 KFEARN O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000096022262 553720472 /nfs/dbraw/zinc/72/04/72/553720472.db2.gz WDMDQNGQMFVQNT-HNNXBMFYSA-N 0 0 516.338 2.841 50 30 KFEARN C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000097653163 1059012470 /nfs/dbraw/zinc/01/24/70/1059012470.db2.gz ZHTRCDTVRSTHJY-JEUDGVMESA-N 0 0 507.008 2.792 50 30 KFEARN C=CCOc1ccc(C=CC(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1 ZINC000097675865 1059014861 /nfs/dbraw/zinc/01/48/61/1059014861.db2.gz RZOCWVXEMHCGFA-RAXLEYEMSA-N 0 0 511.623 2.500 50 30 KFEARN CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(Br)cc1)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000097939529 553759718 /nfs/dbraw/zinc/75/97/18/553759718.db2.gz RERMUXIDMZSDKJ-AREMUKBSSA-N 0 0 540.414 2.880 50 30 KFEARN COCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccc(OC)cc3)CC2)SC1=S ZINC000097946803 553781803 /nfs/dbraw/zinc/78/18/03/553781803.db2.gz AMKUFNCQZMCCRM-JCMHNJIXSA-N 0 0 539.683 2.748 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000097947631 553787625 /nfs/dbraw/zinc/78/76/25/553787625.db2.gz SKQYQIWYEHQLTJ-XXMKCSCWSA-N 0 0 532.574 2.815 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000097947632 553787653 /nfs/dbraw/zinc/78/76/53/553787653.db2.gz SKQYQIWYEHQLTJ-XSZPGNIMSA-N 0 0 532.574 2.815 50 30 KFEARN Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000097947764 553788648 /nfs/dbraw/zinc/78/86/48/553788648.db2.gz QYYVGRJXXOLFKL-UHFFFAOYSA-N 0 0 678.819 2.530 50 30 KFEARN Cn1c2nc(NN=C3C(=O)Nc4ccc(Br)cc43)n(Cc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000097949471 553802033 /nfs/dbraw/zinc/80/20/33/553802033.db2.gz GSNAQLUHHXKNLU-UHFFFAOYSA-N 0 0 528.754 2.656 50 30 KFEARN O=C1c2ccccc2C(=O)C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C1NS(=O)(=O)c1ccccc1 ZINC000097951044 553806812 /nfs/dbraw/zinc/80/68/12/553806812.db2.gz CNVRTLBQQZAMNF-UHFFFAOYSA-N 0 0 531.590 2.802 50 30 KFEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000097951215 553807740 /nfs/dbraw/zinc/80/77/40/553807740.db2.gz BKJBQDWASQGCBI-HSZRJFAPSA-N 0 0 548.061 2.891 50 30 KFEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000097951216 553807809 /nfs/dbraw/zinc/80/78/09/553807809.db2.gz BKJBQDWASQGCBI-QHCPKHFHSA-N 0 0 548.061 2.891 50 30 KFEARN CO[C@]1(C)O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@]1(C)OC ZINC000097952929 553817798 /nfs/dbraw/zinc/81/77/98/553817798.db2.gz CIZLVXBAALAMNQ-YCAMKHIRSA-N 0 0 544.644 2.923 50 30 KFEARN CO[C@]1(C)O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](COS(=O)(=O)c2ccc(C)cc2)O[C@]1(C)OC ZINC000097952930 553817680 /nfs/dbraw/zinc/81/76/80/553817680.db2.gz CIZLVXBAALAMNQ-WAPCQROESA-N 0 0 544.644 2.923 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c1C ZINC000097952989 553818434 /nfs/dbraw/zinc/81/84/34/553818434.db2.gz OKLUCESKFJNVHM-XMMPIXPASA-N 0 0 541.601 2.736 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c1C ZINC000097952990 553818501 /nfs/dbraw/zinc/81/85/01/553818501.db2.gz OKLUCESKFJNVHM-DEOSSOPVSA-N 0 0 541.601 2.736 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(=O)OC)cc2)c1C ZINC000097953147 553819762 /nfs/dbraw/zinc/81/97/62/553819762.db2.gz QTXJXBQRHITFRA-HSZRJFAPSA-N 0 0 539.585 2.505 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(=O)OC)cc2)c1C ZINC000097953148 553819782 /nfs/dbraw/zinc/81/97/82/553819782.db2.gz QTXJXBQRHITFRA-QHCPKHFHSA-N 0 0 539.585 2.505 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c1C ZINC000097953939 553819989 /nfs/dbraw/zinc/81/99/89/553819989.db2.gz HQWGNAUJFXRFMB-XMMPIXPASA-N 0 0 541.601 2.736 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c1C ZINC000097953940 553819975 /nfs/dbraw/zinc/81/99/75/553819975.db2.gz HQWGNAUJFXRFMB-DEOSSOPVSA-N 0 0 541.601 2.736 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)c1C ZINC000097953966 553820461 /nfs/dbraw/zinc/82/04/61/553820461.db2.gz IBPFKDNYPCKFIT-HSZRJFAPSA-N 0 0 541.601 2.736 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)c1C ZINC000097953967 553820454 /nfs/dbraw/zinc/82/04/54/553820454.db2.gz IBPFKDNYPCKFIT-QHCPKHFHSA-N 0 0 541.601 2.736 50 30 KFEARN COc1cc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000097954726 553825075 /nfs/dbraw/zinc/82/50/75/553825075.db2.gz GOEIZIGQBDUCIZ-XMMPIXPASA-N 0 0 536.585 2.579 50 30 KFEARN COc1cc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000097954727 553825003 /nfs/dbraw/zinc/82/50/03/553825003.db2.gz GOEIZIGQBDUCIZ-DEOSSOPVSA-N 0 0 536.585 2.579 50 30 KFEARN CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccc(OC)c(OC)c2)CC1 ZINC000097954967 553826753 /nfs/dbraw/zinc/82/67/53/553826753.db2.gz RFYIFVXOFBJPIX-HXUWFJFHSA-N 0 0 532.601 2.892 50 30 KFEARN CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccc(OC)c(OC)c2)CC1 ZINC000097954968 553826719 /nfs/dbraw/zinc/82/67/19/553826719.db2.gz RFYIFVXOFBJPIX-FQEVSTJZSA-N 0 0 532.601 2.892 50 30 KFEARN CCOc1ccc(CNC(=S)N/N=C/c2ccc(O[C@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(OC)c2)cc1 ZINC000097956253 553837345 /nfs/dbraw/zinc/83/73/45/553837345.db2.gz LMEYGSGIHMKOPL-OTLWRKMPSA-N 0 0 689.740 2.554 50 30 KFEARN CCOc1ccc(CNC(=S)N/N=C/c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(OC)c2)cc1 ZINC000097956254 553837348 /nfs/dbraw/zinc/83/73/48/553837348.db2.gz LMEYGSGIHMKOPL-GZVFLTQMSA-N 0 0 689.740 2.554 50 30 KFEARN Cn1c2nc(N=NCc3ccc(Br)cc3)n(C[C@H](O)COc3ccc(Br)cc3)c2c(=O)[nH]c1=O ZINC000097958789 553857778 /nfs/dbraw/zinc/85/77/78/553857778.db2.gz VKIXPDKUHBGWMK-HWYIRHLISA-N 0 0 592.248 2.834 50 30 KFEARN Cn1c2nc(N=NCc3ccc(Br)cc3)n(C[C@@H](O)COc3ccc(Br)cc3)c2c(=O)[nH]c1=O ZINC000097958790 553857680 /nfs/dbraw/zinc/85/76/80/553857680.db2.gz VKIXPDKUHBGWMK-DTKBVBGUSA-N 0 0 592.248 2.834 50 30 KFEARN CCOC(=O)COc1ccc(C=Nn2cnnc2N=NCc2ccc(OCC(=O)OCC)c(OC)c2)cc1OC ZINC000097962900 553886106 /nfs/dbraw/zinc/88/61/06/553886106.db2.gz IINNNPFNZFLJJM-OVBYOEBISA-N 0 0 554.560 2.507 50 30 KFEARN COc1cc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000097966890 553911492 /nfs/dbraw/zinc/91/14/92/553911492.db2.gz QOKPZOHVLHLQQD-DEOSSOPVSA-N 0 0 550.612 2.887 50 30 KFEARN COc1cc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000097966891 553911499 /nfs/dbraw/zinc/91/14/99/553911499.db2.gz QOKPZOHVLHLQQD-XMMPIXPASA-N 0 0 550.612 2.887 50 30 KFEARN COc1ccc(OC[C@@H](O)Cn2c(N=NC=C(Br)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000097967070 553913469 /nfs/dbraw/zinc/91/34/69/553913469.db2.gz ARUIFABENFOYJO-XLNULSCNSA-N 0 0 569.416 2.706 50 30 KFEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000097967133 553913907 /nfs/dbraw/zinc/91/39/07/553913907.db2.gz CMGQDTMXRKDOEA-QFIPXVFZSA-N 0 0 534.034 2.501 50 30 KFEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000097967134 553913953 /nfs/dbraw/zinc/91/39/53/553913953.db2.gz CMGQDTMXRKDOEA-JOCHJYFZSA-N 0 0 534.034 2.501 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C ZINC000097967146 553914507 /nfs/dbraw/zinc/91/45/07/553914507.db2.gz DSIVPTVWLWZJQS-DEOSSOPVSA-N 0 0 571.627 2.745 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C ZINC000097967147 553914414 /nfs/dbraw/zinc/91/44/14/553914414.db2.gz DSIVPTVWLWZJQS-XMMPIXPASA-N 0 0 571.627 2.745 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000097968865 553934635 /nfs/dbraw/zinc/93/46/35/553934635.db2.gz ITVVMTAZXZRDQR-GVMLUORFSA-N 0 0 562.600 2.824 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000097968866 553934614 /nfs/dbraw/zinc/93/46/14/553934614.db2.gz ITVVMTAZXZRDQR-KMBIYUNPSA-N 0 0 562.600 2.824 50 30 KFEARN CCCN1c2ccccc2C(=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc3ccccc3c2)C1=O ZINC000097969334 553939742 /nfs/dbraw/zinc/93/97/42/553939742.db2.gz XOZQQEGOQPDCFW-LISNJYIYSA-N 0 0 567.606 2.589 50 30 KFEARN CCCN1c2ccccc2C(=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc3ccccc3c2)C1=O ZINC000097969335 553939747 /nfs/dbraw/zinc/93/97/47/553939747.db2.gz XOZQQEGOQPDCFW-JVFYOOBISA-N 0 0 567.606 2.589 50 30 KFEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000097969495 553941486 /nfs/dbraw/zinc/94/14/86/553941486.db2.gz XLZVIHAQUOMHJP-QFIPXVFZSA-N 0 0 534.034 2.501 50 30 KFEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000097969496 553941444 /nfs/dbraw/zinc/94/14/44/553941444.db2.gz XLZVIHAQUOMHJP-JOCHJYFZSA-N 0 0 534.034 2.501 50 30 KFEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1 ZINC000097969563 553942291 /nfs/dbraw/zinc/94/22/91/553942291.db2.gz BGRQRLGSYJNRSS-QFIPXVFZSA-N 0 0 578.485 2.610 50 30 KFEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000097969564 553942327 /nfs/dbraw/zinc/94/23/27/553942327.db2.gz BGRQRLGSYJNRSS-JOCHJYFZSA-N 0 0 578.485 2.610 50 30 KFEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC ZINC000097969598 553942681 /nfs/dbraw/zinc/94/26/81/553942681.db2.gz DTYNHPIRBJSNMK-RUZDIDTESA-N 0 0 554.596 2.784 50 30 KFEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC ZINC000097969599 553943006 /nfs/dbraw/zinc/94/30/06/553943006.db2.gz DTYNHPIRBJSNMK-VWLOTQADSA-N 0 0 554.596 2.784 50 30 KFEARN COCCn1c2ccc(OC)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1 ZINC000097972928 553967762 /nfs/dbraw/zinc/96/77/62/553967762.db2.gz UQDJCQROHHKQOV-PNHLSOANSA-N 0 0 527.628 2.917 50 30 KFEARN C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCCNC(=O)COC(=O)/C=C/c2ccc(OCC=C)cc2)cc1 ZINC000097979250 553977487 /nfs/dbraw/zinc/97/74/87/553977487.db2.gz WZEVPUMPDRCMIB-KAVGSWPWSA-N 0 0 548.592 2.862 50 30 KFEARN O=C(COC(=O)c1ccccc1NC=CC(=O)C(F)(F)F)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000097979327 553978044 /nfs/dbraw/zinc/97/80/44/553978044.db2.gz IRNRGGIEDUWICJ-MDZDMXLPSA-N 0 0 541.504 2.560 50 30 KFEARN CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1OCC ZINC000097979339 553978462 /nfs/dbraw/zinc/97/84/62/553978462.db2.gz WAUDTXUGHNVVOF-UHFFFAOYSA-N 0 0 574.656 2.647 50 30 KFEARN COC(Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1)OC ZINC000097979341 553978450 /nfs/dbraw/zinc/97/84/50/553978450.db2.gz YPRQUABHLFGVPI-UHFFFAOYSA-N 0 0 679.847 2.796 50 30 KFEARN O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000097979479 553979732 /nfs/dbraw/zinc/97/97/32/553979732.db2.gz VEZIJGPDDGRJHS-UHFFFAOYSA-N 0 0 582.726 2.582 50 30 KFEARN COc1ccc(S(=O)(=O)N[C@@H](CCSC)C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1 ZINC000097979584 553980563 /nfs/dbraw/zinc/98/05/63/553980563.db2.gz KAAJUVAFGQWFQH-QHCPKHFHSA-N 0 0 626.779 2.528 50 30 KFEARN COc1ccc(S(=O)(=O)N[C@H](CCSC)C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1 ZINC000097979585 553980863 /nfs/dbraw/zinc/98/08/63/553980863.db2.gz KAAJUVAFGQWFQH-HSZRJFAPSA-N 0 0 626.779 2.528 50 30 KFEARN CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000097981605 553995710 /nfs/dbraw/zinc/99/57/10/553995710.db2.gz GUNFYWMYFWKKDX-UHFFFAOYSA-N 0 0 527.525 2.565 50 30 KFEARN NC(=NC(=O)C(=Cc1cccc(Br)c1)NC(=O)c1ccccc1)Nc1ccc(S(N)(=O)=O)cc1 ZINC000097983621 554010690 /nfs/dbraw/zinc/01/06/90/554010690.db2.gz GNNVAHNUJQXATC-ZHZULCJRSA-N 0 0 542.415 2.821 50 30 KFEARN NC(=NC(=O)C(=Cc1ccc(Br)cc1)NC(=O)c1ccccc1)Nc1ccc(S(N)(=O)=O)cc1 ZINC000097984060 1059752790 /nfs/dbraw/zinc/75/27/90/1059752790.db2.gz LUSKOQIBCXKPBN-ZHZULCJRSA-N 0 0 542.415 2.821 50 30 KFEARN O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000097986822 554025999 /nfs/dbraw/zinc/02/59/99/554025999.db2.gz SJPVXORKBCIOKW-YADHBBJMSA-N 0 0 535.091 2.666 50 30 KFEARN O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000097986823 554026016 /nfs/dbraw/zinc/02/60/16/554026016.db2.gz SJPVXORKBCIOKW-VXKWHMMOSA-N 0 0 535.091 2.666 50 30 KFEARN O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000097986824 554025992 /nfs/dbraw/zinc/02/59/92/554025992.db2.gz SJPVXORKBCIOKW-FGZHOGPDSA-N 0 0 535.091 2.666 50 30 KFEARN O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000097986825 554025990 /nfs/dbraw/zinc/02/59/90/554025990.db2.gz SJPVXORKBCIOKW-FCHUYYIVSA-N 0 0 535.091 2.666 50 30 KFEARN CCOc1cc(Br)c(Br)c(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1O ZINC000097994475 554032059 /nfs/dbraw/zinc/03/20/59/554032059.db2.gz HLHREYZENPGSLK-FSJBWODESA-N 0 0 587.273 2.620 50 30 KFEARN COc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c(Br)c(Br)c1O ZINC000097997772 554040605 /nfs/dbraw/zinc/04/06/05/554040605.db2.gz RPYFCWKNMFUBKP-SSDVNMTOSA-N 0 0 557.247 2.994 50 30 KFEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)Nc2ccc(OC)cc2)c1=O ZINC000097999301 554041788 /nfs/dbraw/zinc/04/17/88/554041788.db2.gz DJVCYLDSJACEBM-UHFFFAOYSA-N 0 0 542.548 2.655 50 30 KFEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)Nc2ccc(F)cc2F)c1=O ZINC000097999313 554041942 /nfs/dbraw/zinc/04/19/42/554041942.db2.gz ZPNRZRCXXNGISE-UHFFFAOYSA-N 0 0 548.502 2.925 50 30 KFEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000098045734 554133576 /nfs/dbraw/zinc/13/35/76/554133576.db2.gz FHWXUAYMMRIMJF-HHHXNRCGSA-N 0 0 597.734 2.916 50 30 KFEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000098045735 554133417 /nfs/dbraw/zinc/13/34/17/554133417.db2.gz FHWXUAYMMRIMJF-MHZLTWQESA-N 0 0 597.734 2.916 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2OC)c1C ZINC000098046629 554141642 /nfs/dbraw/zinc/14/16/42/554141642.db2.gz DNNMEXAZZPBIKM-XMMPIXPASA-N 0 0 541.601 2.736 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2OC)c1C ZINC000098046630 554141612 /nfs/dbraw/zinc/14/16/12/554141612.db2.gz DNNMEXAZZPBIKM-DEOSSOPVSA-N 0 0 541.601 2.736 50 30 KFEARN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000098046827 554144163 /nfs/dbraw/zinc/14/41/63/554144163.db2.gz FSCOEFXFNPAZDZ-PMERELPUSA-N 0 0 547.608 2.669 50 30 KFEARN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000098046828 554143997 /nfs/dbraw/zinc/14/39/97/554143997.db2.gz FSCOEFXFNPAZDZ-SSEXGKCCSA-N 0 0 547.608 2.669 50 30 KFEARN CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046829 554144190 /nfs/dbraw/zinc/14/41/90/554144190.db2.gz ZHICSFUQXRYXDB-PMERELPUSA-N 0 0 547.608 2.669 50 30 KFEARN CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046830 554144214 /nfs/dbraw/zinc/14/42/14/554144214.db2.gz ZHICSFUQXRYXDB-SSEXGKCCSA-N 0 0 547.608 2.669 50 30 KFEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000098047160 554147357 /nfs/dbraw/zinc/14/73/57/554147357.db2.gz XQNCETRQFQQIMP-QJWGWKRISA-N 0 0 543.620 2.997 50 30 KFEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000098047161 554147437 /nfs/dbraw/zinc/14/74/37/554147437.db2.gz XQNCETRQFQQIMP-GEFUHLBYSA-N 0 0 543.620 2.997 50 30 KFEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000098047162 554147363 /nfs/dbraw/zinc/14/73/63/554147363.db2.gz XQNCETRQFQQIMP-PLTNMMHCSA-N 0 0 543.620 2.997 50 30 KFEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000098047163 554147369 /nfs/dbraw/zinc/14/73/69/554147369.db2.gz XQNCETRQFQQIMP-PKHCJMHPSA-N 0 0 543.620 2.997 50 30 KFEARN CSc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000098047190 554147661 /nfs/dbraw/zinc/14/76/61/554147661.db2.gz XHOMTCQMCLWGAE-XMMPIXPASA-N 0 0 559.710 2.959 50 30 KFEARN CSc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000098047191 554147639 /nfs/dbraw/zinc/14/76/39/554147639.db2.gz XHOMTCQMCLWGAE-DEOSSOPVSA-N 0 0 559.710 2.959 50 30 KFEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000098047194 554147689 /nfs/dbraw/zinc/14/76/89/554147689.db2.gz QMOKXHOEMQWLPW-RUZDIDTESA-N 0 0 541.670 2.800 50 30 KFEARN CCc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000098047195 554147681 /nfs/dbraw/zinc/14/76/81/554147681.db2.gz QMOKXHOEMQWLPW-VWLOTQADSA-N 0 0 541.670 2.800 50 30 KFEARN CCc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000098047929 554157650 /nfs/dbraw/zinc/15/76/50/554157650.db2.gz JOYZVCNTTBZIKJ-RUZDIDTESA-N 0 0 541.670 2.800 50 30 KFEARN CCc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000098047930 554157682 /nfs/dbraw/zinc/15/76/82/554157682.db2.gz JOYZVCNTTBZIKJ-VWLOTQADSA-N 0 0 541.670 2.800 50 30 KFEARN COc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000098047949 554158014 /nfs/dbraw/zinc/15/80/14/554158014.db2.gz QXYXBVKWWXUIFP-AREMUKBSSA-N 0 0 569.680 2.780 50 30 KFEARN COc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000098047950 554157971 /nfs/dbraw/zinc/15/79/71/554157971.db2.gz QXYXBVKWWXUIFP-SANMLTNESA-N 0 0 569.680 2.780 50 30 KFEARN CCc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000098047957 554158062 /nfs/dbraw/zinc/15/80/62/554158062.db2.gz ZRBRROGLNVNEIR-HHHXNRCGSA-N 0 0 583.707 2.571 50 30 KFEARN CCc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000098047958 554157982 /nfs/dbraw/zinc/15/79/82/554157982.db2.gz ZRBRROGLNVNEIR-MHZLTWQESA-N 0 0 583.707 2.571 50 30 KFEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000098048202 554160546 /nfs/dbraw/zinc/16/05/46/554160546.db2.gz SZLRCAOLEKDEPJ-DENIHFKCSA-N 0 0 565.069 2.890 50 30 KFEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000098048203 554160519 /nfs/dbraw/zinc/16/05/19/554160519.db2.gz SZLRCAOLEKDEPJ-KNQAVFIVSA-N 0 0 565.069 2.890 50 30 KFEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000098048204 554160552 /nfs/dbraw/zinc/16/05/52/554160552.db2.gz SZLRCAOLEKDEPJ-SIKLNZKXSA-N 0 0 565.069 2.890 50 30 KFEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000098048205 554160482 /nfs/dbraw/zinc/16/04/82/554160482.db2.gz SZLRCAOLEKDEPJ-UGKGYDQZSA-N 0 0 565.069 2.890 50 30 KFEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccccc2F)cc1 ZINC000098048216 554160463 /nfs/dbraw/zinc/16/04/63/554160463.db2.gz DCPOZSFQZFQFDF-VGOFRKELSA-N 0 0 550.630 2.622 50 30 KFEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1 ZINC000098048217 554160476 /nfs/dbraw/zinc/16/04/76/554160476.db2.gz DCPOZSFQZFQFDF-VGSWGCGISA-N 0 0 550.630 2.622 50 30 KFEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccccc2F)cc1 ZINC000098048218 554160728 /nfs/dbraw/zinc/16/07/28/554160728.db2.gz DCPOZSFQZFQFDF-HTAPYJJXSA-N 0 0 550.630 2.622 50 30 KFEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1 ZINC000098048219 554160739 /nfs/dbraw/zinc/16/07/39/554160739.db2.gz DCPOZSFQZFQFDF-JTSKRJEESA-N 0 0 550.630 2.622 50 30 KFEARN CCCCCCCCNC(=O)c1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O ZINC000098050127 554172386 /nfs/dbraw/zinc/17/23/86/554172386.db2.gz ZIKYHQCSKFSCGQ-QPCYKJICSA-N 0 0 578.659 2.812 50 30 biogenic KFEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000098050297 554173702 /nfs/dbraw/zinc/17/37/02/554173702.db2.gz UPQKNNADOAZFCP-HHHXNRCGSA-N 0 0 599.706 2.811 50 30 KFEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000098050298 554173661 /nfs/dbraw/zinc/17/36/61/554173661.db2.gz UPQKNNADOAZFCP-MHZLTWQESA-N 0 0 599.706 2.811 50 30 KFEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000098050301 554173646 /nfs/dbraw/zinc/17/36/46/554173646.db2.gz UHYIBMMWRLDXQE-RUZDIDTESA-N 0 0 557.669 2.636 50 30 KFEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000098050302 554173583 /nfs/dbraw/zinc/17/35/83/554173583.db2.gz UHYIBMMWRLDXQE-VWLOTQADSA-N 0 0 557.669 2.636 50 30 KFEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000098050321 554173555 /nfs/dbraw/zinc/17/35/55/554173555.db2.gz LRJVEHKSSHKNEP-RUZDIDTESA-N 0 0 541.670 2.971 50 30 KFEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000098050322 554173595 /nfs/dbraw/zinc/17/35/95/554173595.db2.gz LRJVEHKSSHKNEP-VWLOTQADSA-N 0 0 541.670 2.971 50 30 KFEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000098050324 554173691 /nfs/dbraw/zinc/17/36/91/554173691.db2.gz SGQCXUAHADSWEA-JOCHJYFZSA-N 0 0 578.485 2.610 50 30 KFEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000098050325 554173537 /nfs/dbraw/zinc/17/35/37/554173537.db2.gz SGQCXUAHADSWEA-QFIPXVFZSA-N 0 0 578.485 2.610 50 30 KFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098050328 554173504 /nfs/dbraw/zinc/17/35/04/554173504.db2.gz PPMAQZBEBIFAEW-RUZDIDTESA-N 0 0 634.549 2.771 50 30 KFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098050329 554173990 /nfs/dbraw/zinc/17/39/90/554173990.db2.gz PPMAQZBEBIFAEW-VWLOTQADSA-N 0 0 634.549 2.771 50 30 KFEARN O=C(CCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O ZINC000100008515 554179808 /nfs/dbraw/zinc/17/98/08/554179808.db2.gz NMCTTZZPHFQEQB-UHFFFAOYSA-N 0 0 584.622 2.589 50 30 KFEARN C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O ZINC000100014666 554181298 /nfs/dbraw/zinc/18/12/98/554181298.db2.gz AYUNIORJHRXIBJ-TXHRRWQRSA-N 0 0 585.698 2.538 50 30 investigational KFEARN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)cc1 ZINC000100056567 554196509 /nfs/dbraw/zinc/19/65/09/554196509.db2.gz BVDWOAPOABTRBJ-ZYQDXHPFSA-N 0 0 526.563 2.911 50 30 KFEARN Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=[NH+]CCN1CCN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000100104977 554220522 /nfs/dbraw/zinc/22/05/22/554220522.db2.gz JTKIHPSWWQMBIS-LCJMQTIFSA-N 0 0 533.545 2.567 50 30 KFEARN NC(=S)N/N=C1\C[C@@H](n2nc(-n3nc(-c4ccccc4)cc3-c3ccccc3)n(N)c2=S)[C@@H]2CO[C@H]1O2 ZINC000100151849 554231790 /nfs/dbraw/zinc/23/17/90/554231790.db2.gz PVVAXQAEUKPXFZ-SESRZCFFSA-N 0 0 533.643 2.523 50 30 KFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000100255238 554264091 /nfs/dbraw/zinc/26/40/91/554264091.db2.gz SGLFZCAXJBMUKK-XMMPIXPASA-N 0 0 542.585 2.640 50 30 KFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000100255243 554264108 /nfs/dbraw/zinc/26/41/08/554264108.db2.gz SGLFZCAXJBMUKK-DEOSSOPVSA-N 0 0 542.585 2.640 50 30 KFEARN Cn1c2nc(N=NC=CCc3ccc([N+](=O)[O-])o3)n(C[C@@H](O)COc3ccc(Cl)cc3Cl)c2c(=O)[nH]c1=O ZINC000100267601 554267679 /nfs/dbraw/zinc/26/76/79/554267679.db2.gz SCKCFARYSOBWBL-BBJXMIBOSA-N 0 0 564.342 2.782 50 30 KFEARN Cn1c2nc(N=NC=CCc3ccc([N+](=O)[O-])o3)n(C[C@H](O)COc3ccc(Cl)cc3Cl)c2c(=O)[nH]c1=O ZINC000100267609 554267635 /nfs/dbraw/zinc/26/76/35/554267635.db2.gz SCKCFARYSOBWBL-PKSYTNGNSA-N 0 0 564.342 2.782 50 30 KFEARN COC(=O)[C@H]1C(=O)C(=CNc2ccc(NC=C3C(=O)CC(C)(C)[C@H](C(=O)OC)C3=O)cc2)C(=O)CC1(C)C ZINC000100318956 554303921 /nfs/dbraw/zinc/30/39/21/554303921.db2.gz ZAGRNSCFOAKBED-XRFMLNKWSA-N 0 0 524.570 2.993 50 30 KFEARN COC(=O)[C@H]1C(=O)C(=CNc2ccc(NC=C3C(=O)CC(C)(C)[C@@H](C(=O)OC)C3=O)cc2)C(=O)CC1(C)C ZINC000100318959 554303906 /nfs/dbraw/zinc/30/39/06/554303906.db2.gz ZAGRNSCFOAKBED-PYEITTPOSA-N 0 0 524.570 2.993 50 30 KFEARN COC(=O)[C@@H]1C(=O)C(=CNc2ccc(NC=C3C(=O)CC(C)(C)[C@H](C(=O)OC)C3=O)cc2)C(=O)CC1(C)C ZINC000100318962 554303939 /nfs/dbraw/zinc/30/39/39/554303939.db2.gz ZAGRNSCFOAKBED-MDBDYUHZSA-N 0 0 524.570 2.993 50 30 KFEARN COc1cc([C@@H]2C3=C(c4ccccc4C3=O)N(C(C)=O)c3c2c(=O)n(C)c(=O)n3C)cc(Br)c1OC(C)=O ZINC000100415658 554381827 /nfs/dbraw/zinc/38/18/27/554381827.db2.gz RIOJQLFZKADBAK-LJQANCHMSA-N 0 0 580.391 2.886 50 30 KFEARN COc1cc([C@H]2C3=C(c4ccccc4C3=O)N(C(C)=O)c3c2c(=O)n(C)c(=O)n3C)cc(Br)c1OC(C)=O ZINC000100415664 554382225 /nfs/dbraw/zinc/38/22/25/554382225.db2.gz RIOJQLFZKADBAK-IBGZPJMESA-N 0 0 580.391 2.886 50 30 KFEARN O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCN(C(=S)NCc2ccc3c(c2)OCO3)CC1 ZINC000100425164 554386404 /nfs/dbraw/zinc/38/64/04/554386404.db2.gz KTXQUPZXHHGYDV-UHFFFAOYSA-N 0 0 520.655 2.597 50 30 KFEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(/C=N\NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1[N+](=O)[O-] ZINC000100490564 554402654 /nfs/dbraw/zinc/40/26/54/554402654.db2.gz JFFGEPUBYZDABG-NQGGHMMCSA-N 0 0 560.570 2.745 50 30 KFEARN NC(=N[N+](=O)[O-])NN=Cc1cc(I)cc(I)c1OCc1ccccc1 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C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000100720182 554455103 /nfs/dbraw/zinc/45/51/03/554455103.db2.gz OWTWUTYIWKPQLV-XSZPGNIMSA-N 0 0 534.590 2.907 50 30 KFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100724385 554456232 /nfs/dbraw/zinc/45/62/32/554456232.db2.gz HRMBXBPRKYRNQN-RUZDIDTESA-N 0 0 590.098 2.662 50 30 KFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100724388 554456198 /nfs/dbraw/zinc/45/61/98/554456198.db2.gz HRMBXBPRKYRNQN-VWLOTQADSA-N 0 0 590.098 2.662 50 30 KFEARN Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C(C)C)cc1 ZINC000100770894 554471134 /nfs/dbraw/zinc/47/11/34/554471134.db2.gz IJFREWFQSUQAAU-ORDRXGECSA-N 0 0 548.731 2.711 50 30 KFEARN Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C(C)C)cc1 ZINC000100770896 554471001 /nfs/dbraw/zinc/47/10/01/554471001.db2.gz IJFREWFQSUQAAU-PIJNJCDPSA-N 0 0 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/nfs/dbraw/zinc/48/57/45/554485745.db2.gz YXZCPVQILITNPA-AQIZGWBQSA-N 0 0 534.590 2.907 50 30 KFEARN C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1OC ZINC000100839309 554487263 /nfs/dbraw/zinc/48/72/63/554487263.db2.gz NEIWSRZRSPMGNG-KEQCBNTKSA-N 0 0 564.616 2.916 50 30 KFEARN C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1OC ZINC000100839311 554487260 /nfs/dbraw/zinc/48/72/60/554487260.db2.gz NEIWSRZRSPMGNG-JAYSWQADSA-N 0 0 564.616 2.916 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000100841633 554489501 /nfs/dbraw/zinc/48/95/01/554489501.db2.gz PLECVCQHPRJNJO-XXMKCSCWSA-N 0 0 534.590 2.907 50 30 KFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000100841635 554489510 /nfs/dbraw/zinc/48/95/10/554489510.db2.gz PLECVCQHPRJNJO-XSZPGNIMSA-N 0 0 534.590 2.907 50 30 KFEARN C=CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1 ZINC000100874249 554503188 /nfs/dbraw/zinc/50/31/88/554503188.db2.gz YSEZGJYUNFFWBT-QPLCGJKRSA-N 0 0 547.655 2.700 50 30 KFEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1 ZINC000100874496 554503058 /nfs/dbraw/zinc/50/30/58/554503058.db2.gz MPXQLHOWWDWBMJ-PNHLSOANSA-N 0 0 557.679 2.851 50 30 KFEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000100874680 554503156 /nfs/dbraw/zinc/50/31/56/554503156.db2.gz KHPCVFLANPSDQS-BZZOAKBMSA-N 0 0 534.685 2.842 50 30 KFEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000100874734 554503415 /nfs/dbraw/zinc/50/34/15/554503415.db2.gz IHLSWYMQFALXIS-PBPKIEIKSA-N 0 0 548.712 2.944 50 30 KFEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000100874736 554503402 /nfs/dbraw/zinc/50/34/02/554503402.db2.gz IHLSWYMQFALXIS-JSOFMQCWSA-N 0 0 548.712 2.944 50 30 KFEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000100874739 554503476 /nfs/dbraw/zinc/50/34/76/554503476.db2.gz IHLSWYMQFALXIS-OONGNWCQSA-N 0 0 548.712 2.944 50 30 KFEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CC=C)cc1 ZINC000100874757 554503460 /nfs/dbraw/zinc/50/34/60/554503460.db2.gz OZLKGHPLMUZCOP-BZZOAKBMSA-N 0 0 532.669 2.640 50 30 KFEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 ZINC000100874786 554503358 /nfs/dbraw/zinc/50/33/58/554503358.db2.gz GIOQIUGSADLOFX-BZZOAKBMSA-N 0 0 534.685 2.698 50 30 KFEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1 ZINC000100874790 554503367 /nfs/dbraw/zinc/50/33/67/554503367.db2.gz UVRZOKIXKFQLOA-IEQXMEILSA-N 0 0 534.685 2.698 50 30 KFEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1 ZINC000100874793 554503409 /nfs/dbraw/zinc/50/34/09/554503409.db2.gz UVRZOKIXKFQLOA-LDWQWDCMSA-N 0 0 534.685 2.698 50 30 KFEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 ZINC000100874798 554503494 /nfs/dbraw/zinc/50/34/94/554503494.db2.gz RFKGOFBDAQHTRM-IEQXMEILSA-N 0 0 534.685 2.840 50 30 KFEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 ZINC000100874801 554503486 /nfs/dbraw/zinc/50/34/86/554503486.db2.gz RFKGOFBDAQHTRM-LDWQWDCMSA-N 0 0 534.685 2.840 50 30 KFEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)CCCC)cc1 ZINC000100874868 554503432 /nfs/dbraw/zinc/50/34/32/554503432.db2.gz UWEBVXFRBKQZDX-GYHWCHFESA-N 0 0 522.674 2.698 50 30 KFEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CCC)CCC)cc1 ZINC000100875593 554503468 /nfs/dbraw/zinc/50/34/68/554503468.db2.gz JIQHRHKARGBFJY-BZZOAKBMSA-N 0 0 534.685 2.535 50 30 KFEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 ZINC000100875737 554503727 /nfs/dbraw/zinc/50/37/27/554503727.db2.gz TXDHDEBCQMAWPR-LCUIJRPUSA-N 0 0 540.648 2.550 50 30 KFEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc(OCC)c(OCC)c(OCC)c1 ZINC000100875760 554503716 /nfs/dbraw/zinc/50/37/16/554503716.db2.gz JULFJRRLDOQZNE-BZZOAKBMSA-N 0 0 503.602 2.921 50 30 KFEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CC)CCCC)cc1 ZINC000100875766 554503805 /nfs/dbraw/zinc/50/38/05/554503805.db2.gz OGUWOOZFJSNIJQ-BZZOAKBMSA-N 0 0 534.685 2.535 50 30 KFEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 ZINC000100875771 554503819 /nfs/dbraw/zinc/50/38/19/554503819.db2.gz TWRBQCAPNKIQQL-RFBIWTDZSA-N 0 0 554.675 2.545 50 30 KFEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CC)Cc2ccccc2)cc1 ZINC000100875773 554503761 /nfs/dbraw/zinc/50/37/61/554503761.db2.gz RGSCNIHPPHTMHJ-SGEDCAFJSA-N 0 0 568.702 2.935 50 30 KFEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1 ZINC000100875785 554503859 /nfs/dbraw/zinc/50/38/59/554503859.db2.gz APBFIRDKMZCGDC-RFBIWTDZSA-N 0 0 554.675 2.940 50 30 KFEARN 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C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1 ZINC000100910120 554517001 /nfs/dbraw/zinc/51/70/01/554517001.db2.gz NEIIFPRPXLBYOF-PNHLSOANSA-N 0 0 507.597 2.904 50 30 KFEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cc1 ZINC000100910244 554516999 /nfs/dbraw/zinc/51/69/99/554516999.db2.gz FWUOOKPAKCRFKT-LCUIJRPUSA-N 0 0 542.639 2.549 50 30 KFEARN C#CCn1c2cc(C)cc(C)c2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1 ZINC000100910459 554517345 /nfs/dbraw/zinc/51/73/45/554517345.db2.gz BWFDWZFTYJFQGT-QPLCGJKRSA-N 0 0 515.657 2.977 50 30 KFEARN C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1 ZINC000100910463 554517302 /nfs/dbraw/zinc/51/73/02/554517302.db2.gz LRCOWFAWAQIBQF-QPLCGJKRSA-N 0 0 531.656 2.759 50 30 KFEARN C#CCn1c2c(cccc2C)s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1 ZINC000100910464 554517308 /nfs/dbraw/zinc/51/73/08/554517308.db2.gz SKHYUVDYDPHDPK-IZHYLOQSSA-N 0 0 501.630 2.669 50 30 KFEARN 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/nfs/dbraw/zinc/90/77/57/554907757.db2.gz ARUIFABENFOYJO-CZZSTVBPSA-N 0 0 569.416 2.706 50 30 KFEARN COc1ccc(OC[C@@H](O)Cn2c(N=NC=C(Br)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000102296284 554907753 /nfs/dbraw/zinc/90/77/53/554907753.db2.gz ARUIFABENFOYJO-VZPCBWHFSA-N 0 0 569.416 2.706 50 30 KFEARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(OC(C)=O)C3=O)c(=O)n2[C@@H]1/C=C\c1ccccc1 ZINC000102298155 554907979 /nfs/dbraw/zinc/90/79/79/554907979.db2.gz YYESEHPWKDQTGT-POEQHJCASA-N 0 0 529.574 2.658 50 30 KFEARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(OC(C)=O)C3=O)c(=O)n2[C@H]1/C=C\c1ccccc1 ZINC000102298158 554908012 /nfs/dbraw/zinc/90/80/12/554908012.db2.gz YYESEHPWKDQTGT-ZZEMNZJSSA-N 0 0 529.574 2.658 50 30 KFEARN CCCC#C[C@](C)(O)C[NH2+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-] ZINC000102321958 1059425665 /nfs/dbraw/zinc/42/56/65/1059425665.db2.gz CTCHSIJLRUXWJU-YOEHRIQHSA-N 0 0 557.166 2.741 50 30 KFEARN CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1Oc1ccccc1/C=C/C(=O)c1ccccc1 ZINC000102325685 1059548572 /nfs/dbraw/zinc/54/85/72/1059548572.db2.gz ILINQWHEYARYON-LILZYHJWSA-N 0 0 553.564 2.618 50 30 KFEARN Cn1c2nc(N=NC=CCc3ccccc3)n(C[C@@H](O)COc3ccc(Br)cc3)c2c(=O)[nH]c1=O ZINC000102469186 554936183 /nfs/dbraw/zinc/93/61/83/554936183.db2.gz LGINKHGRIPQZAX-NWECEJEVSA-N 0 0 539.390 2.737 50 30 KFEARN COc1cc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000102485560 554938265 /nfs/dbraw/zinc/93/82/65/554938265.db2.gz RZCFMXLXFLVIKR-NHFXJNLRSA-N 0 0 517.604 2.540 50 30 KFEARN COc1cc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000102485568 554938323 /nfs/dbraw/zinc/93/83/23/554938323.db2.gz RZCFMXLXFLVIKR-YDJIHCHBSA-N 0 0 517.604 2.540 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)c1C ZINC000102490883 554939076 /nfs/dbraw/zinc/93/90/76/554939076.db2.gz HKQLUNSASHGGBW-BUANBSPESA-N 0 0 541.601 2.579 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)c1C ZINC000102490892 554939173 /nfs/dbraw/zinc/93/91/73/554939173.db2.gz HKQLUNSASHGGBW-COUQNMRISA-N 0 0 541.601 2.579 50 30 KFEARN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102499747 554942316 /nfs/dbraw/zinc/94/23/16/554942316.db2.gz AAHFQEFVAXVDAV-BUANBSPESA-N 0 0 505.531 2.695 50 30 KFEARN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102499757 554942185 /nfs/dbraw/zinc/94/21/85/554942185.db2.gz AAHFQEFVAXVDAV-COUQNMRISA-N 0 0 505.531 2.695 50 30 KFEARN COC(=O)c1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102501146 554943071 /nfs/dbraw/zinc/94/30/71/554943071.db2.gz PPJPHPIUJWVWLK-IUKMQXEJSA-N 0 0 530.581 2.721 50 30 KFEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102501158 554943058 /nfs/dbraw/zinc/94/30/58/554943058.db2.gz PPJPHPIUJWVWLK-NPJIAGGLSA-N 0 0 530.581 2.721 50 30 KFEARN COc1cc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000102502786 554943695 /nfs/dbraw/zinc/94/36/95/554943695.db2.gz PMYPYKLEOZBFEH-UVDRRRQGSA-N 0 0 550.612 2.731 50 30 KFEARN COc1cc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000102502794 554943692 /nfs/dbraw/zinc/94/36/92/554943692.db2.gz PMYPYKLEOZBFEH-ZZIWUOEGSA-N 0 0 550.612 2.731 50 30 KFEARN COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000102507510 554944864 /nfs/dbraw/zinc/94/48/64/554944864.db2.gz ICULGDYKABEGRY-IUKMQXEJSA-N 0 0 502.571 2.943 50 30 KFEARN COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000102507518 554944921 /nfs/dbraw/zinc/94/49/21/554944921.db2.gz ICULGDYKABEGRY-NPJIAGGLSA-N 0 0 502.571 2.943 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c1C ZINC000102508407 554945429 /nfs/dbraw/zinc/94/54/29/554945429.db2.gz OGJAXFSYDLISIK-PGVNHDJNSA-N 0 0 501.967 2.825 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c1C ZINC000102508420 554945569 /nfs/dbraw/zinc/94/55/69/554945569.db2.gz OGJAXFSYDLISIK-OBVHCKHUSA-N 0 0 501.967 2.825 50 30 KFEARN COc1cccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN2CCOCC2)c1OC ZINC000102508574 554945555 /nfs/dbraw/zinc/94/55/55/554945555.db2.gz OCTLVRGHRPHAAO-UVDRRRQGSA-N 0 0 520.586 2.804 50 30 KFEARN COc1cccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN2CCOCC2)c1OC ZINC000102508583 554945521 /nfs/dbraw/zinc/94/55/21/554945521.db2.gz OCTLVRGHRPHAAO-ZZIWUOEGSA-N 0 0 520.586 2.804 50 30 KFEARN COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000102510670 554946287 /nfs/dbraw/zinc/94/62/87/554946287.db2.gz RCDIUFKAHONCAL-HOGKFDNTSA-N 0 0 500.523 2.605 50 30 KFEARN COc1cccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCN2CCOCC2)c1OC ZINC000102512144 554946592 /nfs/dbraw/zinc/94/65/92/554946592.db2.gz REMIPRWEYUCJGU-BUANBSPESA-N 0 0 520.586 2.722 50 30 KFEARN COc1cccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCN2CCOCC2)c1OC ZINC000102512151 554946492 /nfs/dbraw/zinc/94/64/92/554946492.db2.gz REMIPRWEYUCJGU-COUQNMRISA-N 0 0 520.586 2.722 50 30 KFEARN COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000102514194 554947208 /nfs/dbraw/zinc/94/72/08/554947208.db2.gz CVAOCSMYEQTDCC-QKJBWNOYSA-N 0 0 520.586 2.804 50 30 KFEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000102514204 554947273 /nfs/dbraw/zinc/94/72/73/554947273.db2.gz CVAOCSMYEQTDCC-KQAPWQHSSA-N 0 0 520.586 2.804 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)c1C ZINC000102517781 554948772 /nfs/dbraw/zinc/94/87/72/554948772.db2.gz JMUAMRXDRRZERS-BUANBSPESA-N 0 0 511.575 2.571 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)c1C ZINC000102517791 554948722 /nfs/dbraw/zinc/94/87/22/554948722.db2.gz JMUAMRXDRRZERS-COUQNMRISA-N 0 0 511.575 2.571 50 30 KFEARN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)c1C ZINC000102519935 554949367 /nfs/dbraw/zinc/94/93/67/554949367.db2.gz MAXNRGIRISNCPM-UVDRRRQGSA-N 0 0 525.602 2.961 50 30 KFEARN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)c1C ZINC000102519942 554949348 /nfs/dbraw/zinc/94/93/48/554949348.db2.gz MAXNRGIRISNCPM-ZZIWUOEGSA-N 0 0 525.602 2.961 50 30 KFEARN COc1cc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000102526835 554952166 /nfs/dbraw/zinc/95/21/66/554952166.db2.gz RFRYPZZRTNDTQG-CZNAVJSXSA-N 0 0 562.623 2.960 50 30 KFEARN COc1cc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000102526841 554952154 /nfs/dbraw/zinc/95/21/54/554952154.db2.gz RFRYPZZRTNDTQG-CJJGVWJISA-N 0 0 562.623 2.960 50 30 KFEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102530067 554953459 /nfs/dbraw/zinc/95/34/59/554953459.db2.gz KYFQSNGWTWOCPM-JBCNATCCSA-N 0 0 529.387 2.990 50 30 KFEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102530077 554953483 /nfs/dbraw/zinc/95/34/83/554953483.db2.gz KYFQSNGWTWOCPM-MRJHHRETSA-N 0 0 529.387 2.990 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c1C ZINC000102530802 554953906 /nfs/dbraw/zinc/95/39/06/554953906.db2.gz ADSZQWHAHDLDIP-PGVNHDJNSA-N 0 0 501.967 2.825 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c1C ZINC000102530811 554953942 /nfs/dbraw/zinc/95/39/42/554953942.db2.gz ADSZQWHAHDLDIP-OBVHCKHUSA-N 0 0 501.967 2.825 50 30 KFEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCOCC3)N2[C@H]1c1ccccc1OC ZINC000102531273 554953902 /nfs/dbraw/zinc/95/39/02/554953902.db2.gz ZDBKBFOZSTYEID-DEOSSOPVSA-N 0 0 512.632 2.838 50 30 KFEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCOCC3)N2[C@@H]1c1ccccc1OC ZINC000102531275 554953932 /nfs/dbraw/zinc/95/39/32/554953932.db2.gz ZDBKBFOZSTYEID-XMMPIXPASA-N 0 0 512.632 2.838 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C ZINC000102534149 554955082 /nfs/dbraw/zinc/95/50/82/554955082.db2.gz JVTFBHMVPZODEE-UVDRRRQGSA-N 0 0 571.627 2.588 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C ZINC000102534154 554955053 /nfs/dbraw/zinc/95/50/53/554955053.db2.gz JVTFBHMVPZODEE-ZZIWUOEGSA-N 0 0 571.627 2.588 50 30 KFEARN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102538358 554956497 /nfs/dbraw/zinc/95/64/97/554956497.db2.gz QJXIWYAMRQGMFF-HFEWCJDKSA-N 0 0 505.531 2.613 50 30 KFEARN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102538368 554956557 /nfs/dbraw/zinc/95/65/57/554956557.db2.gz QJXIWYAMRQGMFF-IAMBOQNYSA-N 0 0 505.531 2.613 50 30 KFEARN COc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000102539871 554956976 /nfs/dbraw/zinc/95/69/76/554956976.db2.gz WQRUZVJLBRWEDL-QKJBWNOYSA-N 0 0 520.586 2.804 50 30 KFEARN COc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000102539879 554957033 /nfs/dbraw/zinc/95/70/33/554957033.db2.gz WQRUZVJLBRWEDL-KQAPWQHSSA-N 0 0 520.586 2.804 50 30 KFEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102540068 554956994 /nfs/dbraw/zinc/95/69/94/554956994.db2.gz AFTDNBKGIQVZAS-WZLGSTDNSA-N 0 0 506.555 2.551 50 30 KFEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102540074 554957019 /nfs/dbraw/zinc/95/70/19/554957019.db2.gz AFTDNBKGIQVZAS-VAGBDARLSA-N 0 0 506.555 2.551 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)c1C ZINC000102540640 554957428 /nfs/dbraw/zinc/95/74/28/554957428.db2.gz RVPZLTINXYTTCV-PGVNHDJNSA-N 0 0 546.418 2.935 50 30 KFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)c1C ZINC000102540647 554957423 /nfs/dbraw/zinc/95/74/23/554957423.db2.gz RVPZLTINXYTTCV-OBVHCKHUSA-N 0 0 546.418 2.935 50 30 KFEARN COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102542688 554958075 /nfs/dbraw/zinc/95/80/75/554958075.db2.gz RDLBYTGVDFDLLE-IUKMQXEJSA-N 0 0 502.571 2.943 50 30 KFEARN COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102542697 554958208 /nfs/dbraw/zinc/95/82/08/554958208.db2.gz RDLBYTGVDFDLLE-NPJIAGGLSA-N 0 0 502.571 2.943 50 30 KFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1cccc(OC)c1 ZINC000102546094 554959055 /nfs/dbraw/zinc/95/90/55/554959055.db2.gz TVXMYCSKKIRTOA-ZHHPLPSFSA-N 0 0 514.600 2.938 50 30 KFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1cccc(OC)c1 ZINC000102546104 554959084 /nfs/dbraw/zinc/95/90/84/554959084.db2.gz TVXMYCSKKIRTOA-AYWGPLOBSA-N 0 0 514.600 2.938 50 30 KFEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O ZINC000102550401 554961338 /nfs/dbraw/zinc/96/13/38/554961338.db2.gz JWHUMJSOOGMNAI-HOGKFDNTSA-N 0 0 575.412 2.688 50 30 KFEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O ZINC000102550408 554961267 /nfs/dbraw/zinc/96/12/67/554961267.db2.gz JWHUMJSOOGMNAI-MOBKVPTQSA-N 0 0 575.412 2.688 50 30 KFEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102551123 554961950 /nfs/dbraw/zinc/96/19/50/554961950.db2.gz ZASUBYWYPQBWAZ-ZHHPLPSFSA-N 0 0 503.511 2.953 50 30 KFEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102551128 554962010 /nfs/dbraw/zinc/96/20/10/554962010.db2.gz ZASUBYWYPQBWAZ-AYWGPLOBSA-N 0 0 503.511 2.953 50 30 KFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102552926 554962824 /nfs/dbraw/zinc/96/28/24/554962824.db2.gz KBEBQWKYUJQNGD-ZHHPLPSFSA-N 0 0 530.599 2.644 50 30 KFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102552933 554962868 /nfs/dbraw/zinc/96/28/68/554962868.db2.gz 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532.597 2.952 50 30 KFEARN COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000102932950 555160211 /nfs/dbraw/zinc/16/02/11/555160211.db2.gz IZHYBQVRBMNUCI-CJJGVWJISA-N 0 0 532.597 2.952 50 30 KFEARN CC(C)[C@H](NS(=O)(=O)c1cccc2c1N=S=N2)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000102933781 555160865 /nfs/dbraw/zinc/16/08/65/555160865.db2.gz VZEZTIHYWABBAO-SFHVURJKSA-N 0 0 518.533 2.678 50 30 KFEARN CC(C)[C@@H](NS(=O)(=O)c1cccc2c1N=S=N2)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000102933786 555161068 /nfs/dbraw/zinc/16/10/68/555161068.db2.gz VZEZTIHYWABBAO-GOSISDBHSA-N 0 0 518.533 2.678 50 30 KFEARN COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000103024709 555215073 /nfs/dbraw/zinc/21/50/73/555215073.db2.gz RVMMJBGPHHDSOH-UHFFFAOYSA-N 0 0 612.730 2.842 50 30 KFEARN CCOc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccccc5C#N)CC4)cc3C2=O)cc1 ZINC000103041306 555225245 /nfs/dbraw/zinc/22/52/45/555225245.db2.gz 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C[C@@H](C(=O)Oc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1)N1C(=O)c2ccccc2C1=O ZINC000103748106 555467053 /nfs/dbraw/zinc/46/70/53/555467053.db2.gz DSGYFQFOIMTABC-HJPURHCSSA-N 0 0 588.576 2.839 50 30 KFEARN C[C@H](C(=O)Oc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1)N1C(=O)c2ccccc2C1=O ZINC000103748112 555466927 /nfs/dbraw/zinc/46/69/27/555466927.db2.gz DSGYFQFOIMTABC-MWTRTKDXSA-N 0 0 588.576 2.839 50 30 KFEARN C[C@@H](C(=O)Oc1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1)N1C(=O)c2ccccc2C1=O ZINC000103748116 555467027 /nfs/dbraw/zinc/46/70/27/555467027.db2.gz DSGYFQFOIMTABC-QMHKHESXSA-N 0 0 588.576 2.839 50 30 KFEARN C[C@H](C(=O)Oc1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1)N1C(=O)c2ccccc2C1=O ZINC000103748119 555467058 /nfs/dbraw/zinc/46/70/58/555467058.db2.gz DSGYFQFOIMTABC-WAIKUNEKSA-N 0 0 588.576 2.839 50 30 KFEARN C=CCOc1c(I)cc(I)cc1/C=C1/NC(=S)NC1=O ZINC000103862109 571367568 /nfs/dbraw/zinc/36/75/68/571367568.db2.gz 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NC(N)=NS(=O)(=O)c1ccc(NC(=O)C(=Cc2ccccc2[N+](=O)[O-])NC(=O)c2cccc(Br)c2)cc1 ZINC000138107037 571450995 /nfs/dbraw/zinc/45/09/95/571450995.db2.gz HEHFGXGQVBHCRK-UYRXBGFRSA-N 0 0 587.412 2.729 50 30 KFEARN O=C1OS(=O)(=O)c2c1c(I)c(I)c(I)c2I ZINC000150344684 571459362 /nfs/dbraw/zinc/45/93/62/571459362.db2.gz UQDQTEHMZFWZSX-UHFFFAOYSA-N 0 0 687.756 2.964 50 30 KFEARN Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000150357549 571463353 /nfs/dbraw/zinc/46/33/53/571463353.db2.gz SIKNYSIQTXQRSQ-UHFFFAOYSA-N 0 0 722.872 2.547 50 30 KFEARN C=CCNc1nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])n1 ZINC000150360813 571463690 /nfs/dbraw/zinc/46/36/90/571463690.db2.gz USENYOYQFPAMHA-UHFFFAOYSA-N 0 0 654.674 2.780 50 30 KFEARN O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 ZINC000150365682 571464663 /nfs/dbraw/zinc/46/46/63/571464663.db2.gz LNHSQAOQVNHUGL-QRBHCBQLSA-N 0 0 749.931 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COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NCc2nc(N)n[nH]2)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC000824596244 1059474337 /nfs/dbraw/zinc/47/43/37/1059474337.db2.gz OWAQPGUAJTXSDL-WGUCQXFTSA-N 0 0 628.038 2.997 50 30 KFEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NCc2nc(N)n[nH]2)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC000824596266 1059475425 /nfs/dbraw/zinc/47/54/25/1059475425.db2.gz OWAQPGUAJTXSDL-ZLLLFYEHSA-N 0 0 628.038 2.997 50 30 KFEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NCCN=c2nc[nH]n2C)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC000824596448 1059475378 /nfs/dbraw/zinc/47/53/78/1059475378.db2.gz REMRYLQEDLSBBT-RPPAHSPXSA-N 0 0 656.092 2.759 50 30 KFEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NCCN=c2nc[nH]n2C)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC000824596449 1059475488 /nfs/dbraw/zinc/47/54/88/1059475488.db2.gz REMRYLQEDLSBBT-VFWVNOCMSA-N 0 0 656.092 2.759 50 30 KFEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)N[C@@H](C)C(N)=O)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC000824596491 1059475520 /nfs/dbraw/zinc/47/55/20/1059475520.db2.gz YCXVWUDAOBHSPM-IEIXDFGESA-N 0 0 603.024 2.970 50 30 KFEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)N[C@@H](C)C(N)=O)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC000824596492 1059475407 /nfs/dbraw/zinc/47/54/07/1059475407.db2.gz YCXVWUDAOBHSPM-SKJNLEQESA-N 0 0 603.024 2.970 50 30 KFEARN CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccccc3Cc3nn[nH]n3)C1=O)O2 ZINC000828237930 1059554571 /nfs/dbraw/zinc/55/45/71/1059554571.db2.gz DNXFFNAFKVPFIS-CTSWPSOHSA-N 0 0 501.499 2.785 50 30 KFEARN CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccc(CCc4nn[nH]n4)cc3)C1=O)O2 ZINC000828237951 1059554956 /nfs/dbraw/zinc/55/49/56/1059554956.db2.gz HQVYTCQVANIOBS-PGSXWIQSSA-N 0 0 515.526 2.979 50 30 KFEARN CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3cc(-n4cnnc4)ccc3NCCO)C1=O)O2 ZINC000828767799 1059554727 /nfs/dbraw/zinc/55/47/27/1059554727.db2.gz VFFCTIVBCHNENZ-BSKIJULFSA-N 0 0 545.552 2.666 50 30 KFEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2ccc3c(c2)[nH]c(=O)c(=O)n3C)C[C@@H]1C ZINC000888090417 1059077459 /nfs/dbraw/zinc/07/74/59/1059077459.db2.gz XPNDUGOPYPKRGT-FTJNGKRUSA-N 0 0 511.918 2.816 50 30 KFEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C(=O)C=C(Nc2ccc3c(c2)[nH]c(=O)c(=O)n3C)C[C@@H]1C ZINC000888090418 1059077479 /nfs/dbraw/zinc/07/74/79/1059077479.db2.gz XPNDUGOPYPKRGT-JPQMIFPKSA-N 0 0 511.918 2.816 50 30 KFEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C(=O)C=C(Nc2ccc3c(c2)[nH]c(=O)c(=O)n3C)C[C@H]1C ZINC000888090419 1059077595 /nfs/dbraw/zinc/07/75/95/1059077595.db2.gz XPNDUGOPYPKRGT-SSINHNECSA-N 0 0 511.918 2.816 50 30 KFEARN N#Cc1ccc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4ccc(cc4)CCC(=O)N(CCCO)CC(=O)N[C@H]3C2)cn1 ZINC000952855958 1059491729 /nfs/dbraw/zinc/49/17/29/1059491729.db2.gz WFBKKHMMVQJGRL-KYJUHHDHSA-N 0 0 597.672 2.819 50 30 KFEARN COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3cc(C#N)n(C)c3)C[C@@H]1OCc1cccc(c1)O2 ZINC000952857205 1059502789 /nfs/dbraw/zinc/50/27/89/1059502789.db2.gz AVLBTKHHWPMIJP-KYJUHHDHSA-N 0 0 602.692 2.917 50 30 KFEARN CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=C[C@@H](C)C[C@@H](OC)[C@H](O)[C@H](C)C=C(C)[C@H]1OC(N)=O)C2=O ZINC000958528386 1059751441 /nfs/dbraw/zinc/75/14/41/1059751441.db2.gz QTQAWLPCGQOSGP-HNYHPJPCSA-N 0 0 560.644 2.822 50 30 KFEARN CO[C@@H]1C[C@H](C)C=C2C(=O)C(=CC(=O)C2OC)NC(=O)C(C)=CC=C[C@H](OC)[C@H](OC(N)=O)C(C)=C[C@@H](C)[C@@H]1O ZINC001481404788 1059075714 /nfs/dbraw/zinc/07/57/14/1059075714.db2.gz QTQAWLPCGQOSGP-SBYYFQRLSA-N 0 0 560.644 2.822 50 30 KFEARN