smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)nn1 ZINC000003096988 552287250 /nfs/dbraw/zinc/28/72/50/552287250.db2.gz CRFGFNCQUOKTOJ-UUILKARUSA-N 0 2 514.545 2.721 40 5 KFBBLN COc1c(O)c2c(=O)cc3c4c5c(cc(=O)c6c(O)c(OC)c(C[C@H](C)O)c(c(c1C[C@@H](C)O)c24)c65)OCO3 ZINC000004536345 552464162 /nfs/dbraw/zinc/46/41/62/552464162.db2.gz MXLWQNCWIIZUQT-PHIMTYICSA-N 0 2 534.517 2.899 40 5 KFBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000101579966 554799803 /nfs/dbraw/zinc/79/98/03/554799803.db2.gz YYTFYGXYAYLOAF-ACEGTKJHSA-N 0 2 545.957 2.780 40 5 KFBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000101579973 554799791 /nfs/dbraw/zinc/79/97/91/554799791.db2.gz YYTFYGXYAYLOAF-CYEGBWLXSA-N 0 2 545.957 2.780 40 5 KFBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc(I)cc(I)c2O)[nH]1 ZINC000104926835 571388001 /nfs/dbraw/zinc/38/80/01/571388001.db2.gz CFVAWKCMSDPGRU-OWOJBTEDSA-N 0 2 527.012 2.881 40 5 KFBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000105501020 571406658 /nfs/dbraw/zinc/40/66/58/571406658.db2.gz UNQBWZNSLQZNDO-RTXJXEIKSA-N 0 2 588.392 2.903 40 5 KFBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000105501024 571406637 /nfs/dbraw/zinc/40/66/37/571406637.db2.gz UNQBWZNSLQZNDO-FFMVHGEESA-N 0 2 588.392 2.903 40 5 KFBBLN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)S(C)(=O)=O ZINC000113622336 571441130 /nfs/dbraw/zinc/44/11/30/571441130.db2.gz BDHGOZLOBQPOHC-UHFFFAOYSA-N 0 2 525.590 2.565 40 5 KFBBLN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(Br)c(Cl)c1 ZINC000138792071 571452130 /nfs/dbraw/zinc/45/21/30/571452130.db2.gz IMCRIZQDVXTYBW-LLVKDONJSA-N 0 2 539.726 2.686 40 5 KFBBLN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(Br)c(Cl)c1 ZINC000138792200 571452071 /nfs/dbraw/zinc/45/20/71/571452071.db2.gz IMCRIZQDVXTYBW-NSHDSACASA-N 0 2 539.726 2.686 40 5 KFBBLN CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000138904172 571452411 /nfs/dbraw/zinc/45/24/11/571452411.db2.gz CBIJTTHOPRBYAB-CQSZACIVSA-N 0 2 533.335 2.595 40 5 KFBBLN CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000138904288 571452424 /nfs/dbraw/zinc/45/24/24/571452424.db2.gz CBIJTTHOPRBYAB-AWEZNQCLSA-N 0 2 533.335 2.595 40 5 KFBBLN CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(O)c([N+](=O)[O-])c3)n2C)cc1 ZINC000143125653 571456231 /nfs/dbraw/zinc/45/62/31/571456231.db2.gz NVSMQSIHBXFEJR-AWEZNQCLSA-N 0 2 514.564 2.806 40 5 KFBBLN CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(O)c([N+](=O)[O-])c3)n2C)cc1 ZINC000143125882 571456165 /nfs/dbraw/zinc/45/61/65/571456165.db2.gz NVSMQSIHBXFEJR-CQSZACIVSA-N 0 2 514.564 2.806 40 5 KFBBLN Cc1nn([C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](COC(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O ZINC000195767668 1059455212 /nfs/dbraw/zinc/45/52/12/1059455212.db2.gz MIFXJGYIGLJNNL-CQJMVLFOSA-N 0 2 720.560 2.560 40 5 KFBBLN Cc1nn([C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](COC(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O ZINC000256695250 572305771 /nfs/dbraw/zinc/30/57/71/572305771.db2.gz MIFXJGYIGLJNNL-ASDGIDEWSA-N 0 2 720.560 2.973 40 5 KFBBLN Cc1nn([C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](COC(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O ZINC000256695262 572305800 /nfs/dbraw/zinc/30/58/00/572305800.db2.gz MIFXJGYIGLJNNL-QYOOZWMWSA-N 0 2 720.560 2.973 40 5 KFBBLN Cc1nn([C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](COC(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O ZINC000256695269 572305743 /nfs/dbraw/zinc/30/57/43/572305743.db2.gz MIFXJGYIGLJNNL-ROXDYWFKSA-N 0 2 720.560 2.973 40 5 KFBBLN Cn1c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c(N3CCN(c4ccccc4)CC3)cc2n(C)c1=O ZINC000408529856 572169842 /nfs/dbraw/zinc/16/98/42/572169842.db2.gz IDHFHLYYXFVFNA-UHFFFAOYSA-N 0 2 522.587 2.913 40 5 KFBBLN COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(NC(=O)c4ccccc4[N+](=O)[O-])C3)cc2)c1 ZINC000408637023 572293953 /nfs/dbraw/zinc/29/39/53/572293953.db2.gz FMRUPFPGEBQBNO-IBGZPJMESA-N 0 2 561.503 2.742 40 5 KFBBLN COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(NC(=O)c4ccccc4[N+](=O)[O-])C3)cc2)c1 ZINC000408637024 572293966 /nfs/dbraw/zinc/29/39/66/572293966.db2.gz FMRUPFPGEBQBNO-LJQANCHMSA-N 0 2 561.503 2.742 40 5 KFBBLN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2cccs2)cc1 ZINC000408638275 572294935 /nfs/dbraw/zinc/29/49/35/572294935.db2.gz QOVINYOUWLUIQO-INIZCTEOSA-N 0 2 537.506 2.795 40 5 KFBBLN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2cccs2)cc1 ZINC000408638276 572294946 /nfs/dbraw/zinc/29/49/46/572294946.db2.gz QOVINYOUWLUIQO-MRXNPFEDSA-N 0 2 537.506 2.795 40 5 KFBBLN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000408638546 572295144 /nfs/dbraw/zinc/29/51/44/572295144.db2.gz RRPUGIVYLMKXAD-GOSISDBHSA-N 0 2 576.474 2.642 40 5 KFBBLN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000408638547 572295126 /nfs/dbraw/zinc/29/51/26/572295126.db2.gz RRPUGIVYLMKXAD-SFHVURJKSA-N 0 2 576.474 2.642 40 5 KFBBLN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2ccccc2)cc1 ZINC000408639776 572296027 /nfs/dbraw/zinc/29/60/27/572296027.db2.gz ZCYGLYWCTWHOFM-IBGZPJMESA-N 0 2 531.477 2.733 40 5 KFBBLN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2ccccc2)cc1 ZINC000408639777 572296054 /nfs/dbraw/zinc/29/60/54/572296054.db2.gz ZCYGLYWCTWHOFM-LJQANCHMSA-N 0 2 531.477 2.733 40 5 KFBBLN Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(NC(=O)c4ccccc4[N+](=O)[O-])C3)cc2)cc1 ZINC000408639805 572296067 /nfs/dbraw/zinc/29/60/67/572296067.db2.gz ZTUBCVBTJLPTHQ-IBGZPJMESA-N 0 2 581.559 2.590 40 5 KFBBLN Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(NC(=O)c4ccccc4[N+](=O)[O-])C3)cc2)cc1 ZINC000408639806 572296078 /nfs/dbraw/zinc/29/60/78/572296078.db2.gz ZTUBCVBTJLPTHQ-LJQANCHMSA-N 0 2 581.559 2.590 40 5 KFBBLN Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000408651416 572303204 /nfs/dbraw/zinc/30/32/04/572303204.db2.gz AXUNWNJFNAQBJU-GFCCVEGCSA-N 0 2 553.753 2.994 40 5 KFBBLN Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000408651419 572303217 /nfs/dbraw/zinc/30/32/17/572303217.db2.gz AXUNWNJFNAQBJU-LBPRGKRZSA-N 0 2 553.753 2.994 40 5 KFBBLN Cc1c(Cl)c(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000408656021 572305876 /nfs/dbraw/zinc/30/58/76/572305876.db2.gz IGELWEAJBBBIOP-GFCCVEGCSA-N 0 2 553.753 2.994 40 5 KFBBLN Cc1c(Cl)c(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000408656023 572305833 /nfs/dbraw/zinc/30/58/33/572305833.db2.gz IGELWEAJBBBIOP-LBPRGKRZSA-N 0 2 553.753 2.994 40 5 KFBBLN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000408656383 572306021 /nfs/dbraw/zinc/30/60/21/572306021.db2.gz NMTZTJLGJQTCEN-LLVKDONJSA-N 0 2 528.827 2.942 40 5 KFBBLN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000408656384 572306051 /nfs/dbraw/zinc/30/60/51/572306051.db2.gz NMTZTJLGJQTCEN-NSHDSACASA-N 0 2 528.827 2.942 40 5 KFBBLN Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c(C)cc1Br ZINC000408662830 572309841 /nfs/dbraw/zinc/30/98/41/572309841.db2.gz PQWIVMOGQHGIRD-AWEZNQCLSA-N 0 2 533.335 2.649 40 5 KFBBLN Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c(C)cc1Br ZINC000408662832 572309851 /nfs/dbraw/zinc/30/98/51/572309851.db2.gz PQWIVMOGQHGIRD-CQSZACIVSA-N 0 2 533.335 2.649 40 5 KFBBLN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(Br)cc1Cl ZINC000408666793 572312278 /nfs/dbraw/zinc/31/22/78/572312278.db2.gz SNAYHUNQNMCJTM-LLVKDONJSA-N 0 2 539.726 2.686 40 5 KFBBLN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(Br)cc1Cl ZINC000408666794 572312316 /nfs/dbraw/zinc/31/23/16/572312316.db2.gz SNAYHUNQNMCJTM-NSHDSACASA-N 0 2 539.726 2.686 40 5 KFBBLN Cc1c(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)ccc1Br ZINC000408666837 572312290 /nfs/dbraw/zinc/31/22/90/572312290.db2.gz SVOWBVMCYLVTEF-AWEZNQCLSA-N 0 2 533.335 2.649 40 5 KFBBLN Cc1c(C)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)ccc1Br ZINC000408666838 572312321 /nfs/dbraw/zinc/31/23/21/572312321.db2.gz SVOWBVMCYLVTEF-CQSZACIVSA-N 0 2 533.335 2.649 40 5 KFBBLN Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc(C)c1Br ZINC000408671471 572315436 /nfs/dbraw/zinc/31/54/36/572315436.db2.gz YFNNTTZKQOPIPM-AWEZNQCLSA-N 0 2 533.335 2.649 40 5 KFBBLN Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc(C)c1Br ZINC000408671473 572315479 /nfs/dbraw/zinc/31/54/79/572315479.db2.gz YFNNTTZKQOPIPM-CQSZACIVSA-N 0 2 533.335 2.649 40 5 KFBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OCC ZINC000408738000 1059569189 /nfs/dbraw/zinc/56/91/89/1059569189.db2.gz HPSVWOFZZVIFTJ-VLOXRPPESA-N 0 2 509.540 2.811 40 5 KFBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OCC ZINC000408738001 1059569424 /nfs/dbraw/zinc/56/94/24/1059569424.db2.gz HPSVWOFZZVIFTJ-WLJFKGHSSA-N 0 2 509.540 2.811 40 5 KFBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC ZINC000408912328 1059582315 /nfs/dbraw/zinc/58/23/15/1059582315.db2.gz PUKSSYGDOMZRAS-IMEWXKHHSA-N 0 2 539.566 2.819 40 5 KFBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC ZINC000408912332 1059018507 /nfs/dbraw/zinc/01/85/07/1059018507.db2.gz PUKSSYGDOMZRAS-WVWKGNOCSA-N 0 2 539.566 2.819 40 5 KFBBLN COC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC ZINC000408956248 1059027549 /nfs/dbraw/zinc/02/75/49/1059027549.db2.gz ZFLFRCWCDJUZMY-BFHGZXLWSA-N 0 2 515.931 2.684 40 5 KFBBLN COC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1cc(Cl)ccc1OC ZINC000408956250 1059607328 /nfs/dbraw/zinc/60/73/28/1059607328.db2.gz ZFLFRCWCDJUZMY-FUJWGRRUSA-N 0 2 515.931 2.684 40 5 KFBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 ZINC000408982444 1059629616 /nfs/dbraw/zinc/62/96/16/1059629616.db2.gz DPEALMGECPNWAY-JUTHHCEFSA-N 0 2 539.566 2.819 40 5 KFBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 ZINC000408982448 1059629655 /nfs/dbraw/zinc/62/96/55/1059629655.db2.gz DPEALMGECPNWAY-VVOOWDFBSA-N 0 2 539.566 2.819 40 5 KFBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 ZINC000408991301 1059631679 /nfs/dbraw/zinc/63/16/79/1059631679.db2.gz ZSVUXNITOZNADH-QCHPHUCNSA-N 0 2 539.566 2.819 40 5 KFBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 ZINC000408991303 1059631592 /nfs/dbraw/zinc/63/15/92/1059631592.db2.gz ZSVUXNITOZNADH-VZIOXZNFSA-N 0 2 539.566 2.819 40 5 KFBBLN COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000409012886 1059635925 /nfs/dbraw/zinc/63/59/25/1059635925.db2.gz JDDYYDPRQKSKRI-MGSPXPDISA-N 0 2 553.593 2.826 40 5 KFBBLN COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000409012890 1059636821 /nfs/dbraw/zinc/63/68/21/1059636821.db2.gz JDDYYDPRQKSKRI-XPCGLTFESA-N 0 2 553.593 2.826 40 5 KFBBLN CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n21 ZINC000409013551 1059635975 /nfs/dbraw/zinc/63/59/75/1059635975.db2.gz KSMKVCPKZKPKDT-NLZIUFDSSA-N 0 2 583.619 2.836 40 5 KFBBLN CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n21 ZINC000409013553 1059635774 /nfs/dbraw/zinc/63/57/74/1059635774.db2.gz KSMKVCPKZKPKDT-WLGHQHAYSA-N 0 2 583.619 2.836 40 5 KFBBLN CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n21 ZINC000409014191 1059030358 /nfs/dbraw/zinc/03/03/58/1059030358.db2.gz MLTBXLRZNMFKPZ-NLZIUFDSSA-N 0 2 553.593 2.827 40 5 KFBBLN CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n21 ZINC000409014193 1059635856 /nfs/dbraw/zinc/63/58/56/1059635856.db2.gz MLTBXLRZNMFKPZ-WLGHQHAYSA-N 0 2 553.593 2.827 40 5 KFBBLN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccccc1OC ZINC000409099828 1059676571 /nfs/dbraw/zinc/67/65/71/1059676571.db2.gz 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