smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2C(N)=C(C(=O)OCC)[C@H]1c1ccc(N(C)C)cc1 ZINC000001579467 551684939 /nfs/dbraw/zinc/68/49/39/551684939.db2.gz WTHWDXBCKLXVSF-IYTCMIDZSA-N 0 0 562.692 2.072 40 10 KECBRN CCOC(=O)C1=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2C(N)=C(C(=O)OCC)[C@@H]1c1ccc(N(C)C)cc1 ZINC000001579469 551684978 /nfs/dbraw/zinc/68/49/78/551684978.db2.gz WTHWDXBCKLXVSF-RJYQMNAMSA-N 0 0 562.692 2.072 40 10 KECBRN Nc1nc(N)c(/N=N/c2ccc(S(=O)(=O)c3ccc(/N=N/c4c(N)nc(N)nc4N)cc3)cc2)c(N)n1 ZINC000004879403 552488390 /nfs/dbraw/zinc/48/83/90/552488390.db2.gz IMYGGQZTJCAMTR-FMWAKIAMSA-N 0 0 520.543 2.423 40 10 KECBRN COC(=O)c1c(C)ccc2c(O)c3c(cc21)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@H](O)[C@H](N(C)C)[C@@H]1O ZINC000004897156 552489075 /nfs/dbraw/zinc/48/90/75/552489075.db2.gz OBRZWGUUEBAZNK-PLMPJQJCSA-N 0 0 563.559 2.127 40 10 in-vitro KECBRN COC(=O)c1c(C)ccc2c(O)c3c(cc21)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@@H](O)[C@H](N(C)C)[C@@H]1O ZINC000004897157 552489108 /nfs/dbraw/zinc/48/91/08/552489108.db2.gz OBRZWGUUEBAZNK-OBEFGQGQSA-N 0 0 563.559 2.127 40 10 in-vitro KECBRN CCCCNC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000005085480 552493717 /nfs/dbraw/zinc/49/37/17/552493717.db2.gz YHVAULYTZDSSAS-WWJCFFEBSA-N 0 0 626.659 2.170 40 10 KECBRN CCCCNC(=O)N[C@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000005085481 552493740 /nfs/dbraw/zinc/49/37/40/552493740.db2.gz YHVAULYTZDSSAS-SEVDWLGESA-N 0 0 626.659 2.170 40 10 KECBRN CCCCNC(=O)N[C@@H]1C[C@@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000005085482 552493699 /nfs/dbraw/zinc/49/36/99/552493699.db2.gz YHVAULYTZDSSAS-LFMWRZOGSA-N 0 0 626.659 2.170 40 10 KECBRN CCCCNC(=O)N[C@H]1C[C@@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000005085483 552493684 /nfs/dbraw/zinc/49/36/84/552493684.db2.gz YHVAULYTZDSSAS-BQBIFEHRSA-N 0 0 626.659 2.170 40 10 KECBRN COc1ccc(NC(C)=O)c2c(O)c3c(nc12)C(=O)c1c(O)c2c(NC(C)=O)ccc(OC)c2nc1C3=O ZINC000005386037 552500348 /nfs/dbraw/zinc/50/03/48/552500348.db2.gz BMBSQPCJMGWUPA-UHFFFAOYSA-N 0 0 516.466 2.079 40 10 KECBRN CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C/c3ccc(N(C)C)cc3)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005389614 552500237 /nfs/dbraw/zinc/50/02/37/552500237.db2.gz UHSVLDFPQDSUBH-ILEYYCPXSA-N 0 0 594.664 2.037 40 10 KECBRN CC(=O)OC[C@@H]1O[C@@H](N2C(=O)/C(=C/c3ccc(N(C)C)cc3)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005389615 552500320 /nfs/dbraw/zinc/50/03/20/552500320.db2.gz UHSVLDFPQDSUBH-GMVFXENBSA-N 0 0 594.664 2.037 40 10 KECBRN CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C/c3cccs3)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005396030 552500838 /nfs/dbraw/zinc/50/08/38/552500838.db2.gz FWWBZKSEAXZRPH-LFVMEKCESA-N 0 0 557.624 2.032 40 10 KECBRN CC(=O)OC[C@@H]1O[C@@H](N2C(=O)/C(=C/c3cccs3)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005396031 552500911 /nfs/dbraw/zinc/50/09/11/552500911.db2.gz FWWBZKSEAXZRPH-KJCGRFQNSA-N 0 0 557.624 2.032 40 10 KECBRN CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C/c3c[nH]c4ccccc34)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005430507 552501720 /nfs/dbraw/zinc/50/17/20/552501720.db2.gz GJAXGDNZOGJJTG-CBWHMWEASA-N 0 0 590.632 2.452 40 10 KECBRN CC(=O)OC[C@@H]1O[C@@H](N2C(=O)/C(=C/c3c[nH]c4ccccc34)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005430508 552501663 /nfs/dbraw/zinc/50/16/63/552501663.db2.gz GJAXGDNZOGJJTG-DQCNGCFPSA-N 0 0 590.632 2.452 40 10 KECBRN CCOC(=O)C1=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2C(N)=C(C(=O)OCC)[C@@H]1c1ccc(N(C)C)cc1 ZINC000005459852 552502237 /nfs/dbraw/zinc/50/22/37/552502237.db2.gz WTHWDXBCKLXVSF-UCPLLFFYSA-N 0 0 562.692 2.072 40 10 KECBRN CCOC(=O)C1=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2C(N)=C(C(=O)OCC)[C@H]1c1ccc(N(C)C)cc1 ZINC000005459854 552502249 /nfs/dbraw/zinc/50/22/49/552502249.db2.gz WTHWDXBCKLXVSF-YHBLIXGUSA-N 0 0 562.692 2.072 40 10 KECBRN CC(=O)OC[C@H]1O[C@@H](SC2=NC(=O)/C(=C/c3ccccc3)S2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005540692 552504449 /nfs/dbraw/zinc/50/44/49/552504449.db2.gz KTZQLOLSIQEJGZ-MCJBBDNPSA-N 0 0 551.595 2.473 40 10 KECBRN CC(=O)OC[C@@H]1O[C@@H](SC2=NC(=O)/C(=C/c3ccccc3)S2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005540693 552504413 /nfs/dbraw/zinc/50/44/13/552504413.db2.gz KTZQLOLSIQEJGZ-ZMZSEJJESA-N 0 0 551.595 2.473 40 10 KECBRN COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccc(NS(C)(=O)=O)cc4)n3C)CC2)cc1 ZINC000006088966 552531017 /nfs/dbraw/zinc/53/10/17/552531017.db2.gz JQPNTTFCPWVSDF-UHFFFAOYSA-N 0 0 516.649 2.303 40 10 KECBRN CCOC(=O)CNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1 ZINC000006089330 552531265 /nfs/dbraw/zinc/53/12/65/552531265.db2.gz DTIQIUIDSAWDKX-JOCHJYFZSA-N 0 0 538.630 2.266 40 10 KECBRN CCOC(=O)CNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 ZINC000006089331 552531236 /nfs/dbraw/zinc/53/12/36/552531236.db2.gz MCDDMFOKWXJGAX-OAQYLSRUSA-N 0 0 542.593 2.097 40 10 KECBRN CCOC(=O)CNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1 ZINC000006089333 552531217 /nfs/dbraw/zinc/53/12/17/552531217.db2.gz PZTBPLPDVNGGRU-JOCHJYFZSA-N 0 0 538.630 2.266 40 10 KECBRN CCOC(=O)CNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1 ZINC000006089334 552531291 /nfs/dbraw/zinc/53/12/91/552531291.db2.gz DGICTLUGEUMWKN-OAQYLSRUSA-N 0 0 542.593 2.097 40 10 KECBRN CCOC(=O)CNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1C ZINC000006089339 552531239 /nfs/dbraw/zinc/53/12/39/552531239.db2.gz KWIBTPWWXKMPJL-JOCHJYFZSA-N 0 0 538.630 2.266 40 10 KECBRN CCOC(=O)CNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F ZINC000006089340 552531656 /nfs/dbraw/zinc/53/16/56/552531656.db2.gz IARHKPVSEDWNDY-OAQYLSRUSA-N 0 0 542.593 2.097 40 10 KECBRN CCOC(=O)CNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1 ZINC000006089354 552531665 /nfs/dbraw/zinc/53/16/65/552531665.db2.gz DTIQIUIDSAWDKX-QFIPXVFZSA-N 0 0 538.630 2.266 40 10 KECBRN CCOC(=O)CNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 ZINC000006089355 552531660 /nfs/dbraw/zinc/53/16/60/552531660.db2.gz MCDDMFOKWXJGAX-NRFANRHFSA-N 0 0 542.593 2.097 40 10 KECBRN CCOC(=O)CNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1 ZINC000006089357 552531673 /nfs/dbraw/zinc/53/16/73/552531673.db2.gz PZTBPLPDVNGGRU-QFIPXVFZSA-N 0 0 538.630 2.266 40 10 KECBRN CCOC(=O)CNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1 ZINC000006089358 552531693 /nfs/dbraw/zinc/53/16/93/552531693.db2.gz DGICTLUGEUMWKN-NRFANRHFSA-N 0 0 542.593 2.097 40 10 KECBRN CCOC(=O)CNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1C ZINC000006089362 552531705 /nfs/dbraw/zinc/53/17/05/552531705.db2.gz KWIBTPWWXKMPJL-QFIPXVFZSA-N 0 0 538.630 2.266 40 10 KECBRN CCOC(=O)CNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F ZINC000006089363 552531711 /nfs/dbraw/zinc/53/17/11/552531711.db2.gz IARHKPVSEDWNDY-NRFANRHFSA-N 0 0 542.593 2.097 40 10 KECBRN CCOC(=O)CNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1OCC ZINC000006134415 552537343 /nfs/dbraw/zinc/53/73/43/552537343.db2.gz XQKZZOGTEVCSSJ-QHCPKHFHSA-N 0 0 568.656 2.356 40 10 KECBRN CCOC(=O)CNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1OCC ZINC000006134433 552537520 /nfs/dbraw/zinc/53/75/20/552537520.db2.gz XQKZZOGTEVCSSJ-HSZRJFAPSA-N 0 0 568.656 2.356 40 10 KECBRN COCCN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCCC1)c1ccc(N(C)C)cc1 ZINC000006135838 552539835 /nfs/dbraw/zinc/53/98/35/552539835.db2.gz IGQRJKGIMSIOTG-FQEVSTJZSA-N 0 0 502.641 2.169 40 10 KECBRN COCCNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 ZINC000006135855 552540130 /nfs/dbraw/zinc/54/01/30/552540130.db2.gz LVSVHYYKUGKDKQ-FQEVSTJZSA-N 0 0 514.583 2.180 40 10 KECBRN COCCNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1 ZINC000006135856 552540161 /nfs/dbraw/zinc/54/01/61/552540161.db2.gz JPLYAYMXZJWEDA-NRFANRHFSA-N 0 0 526.619 2.050 40 10 KECBRN COCCNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1 ZINC000006135859 552540171 /nfs/dbraw/zinc/54/01/71/552540171.db2.gz FGFGRVNOJQBVHM-FQEVSTJZSA-N 0 0 514.583 2.180 40 10 KECBRN COCCNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1 ZINC000006135860 552540127 /nfs/dbraw/zinc/54/01/27/552540127.db2.gz YCXHMHFCJQPDFH-NRFANRHFSA-N 0 0 526.619 2.050 40 10 KECBRN COCCNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F ZINC000006135862 552540174 /nfs/dbraw/zinc/54/01/74/552540174.db2.gz XLEHESZRKXHIEZ-FQEVSTJZSA-N 0 0 514.583 2.180 40 10 KECBRN COCCNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1OC ZINC000006135863 552540192 /nfs/dbraw/zinc/54/01/92/552540192.db2.gz BMCAMKIEAAPGJQ-NRFANRHFSA-N 0 0 526.619 2.050 40 10 KECBRN CN(C)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1 ZINC000006135868 552540104 /nfs/dbraw/zinc/54/01/04/552540104.db2.gz PKAMZUDAXLUNNA-MBSDFSHPSA-N 0 0 566.640 2.302 40 10 KECBRN CN(C)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1 ZINC000006135877 552540133 /nfs/dbraw/zinc/54/01/33/552540133.db2.gz PKAMZUDAXLUNNA-JPYJTQIMSA-N 0 0 566.640 2.302 40 10 KECBRN COCCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCCC1)c1ccc(N(C)C)cc1 ZINC000006135929 552540321 /nfs/dbraw/zinc/54/03/21/552540321.db2.gz IGQRJKGIMSIOTG-HXUWFJFHSA-N 0 0 502.641 2.169 40 10 KECBRN COCCNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 ZINC000006135946 552540665 /nfs/dbraw/zinc/54/06/65/552540665.db2.gz LVSVHYYKUGKDKQ-HXUWFJFHSA-N 0 0 514.583 2.180 40 10 KECBRN COCCNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1 ZINC000006135947 552540638 /nfs/dbraw/zinc/54/06/38/552540638.db2.gz JPLYAYMXZJWEDA-OAQYLSRUSA-N 0 0 526.619 2.050 40 10 KECBRN COCCNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1 ZINC000006135950 552540570 /nfs/dbraw/zinc/54/05/70/552540570.db2.gz FGFGRVNOJQBVHM-HXUWFJFHSA-N 0 0 514.583 2.180 40 10 KECBRN COCCNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1 ZINC000006135951 552540622 /nfs/dbraw/zinc/54/06/22/552540622.db2.gz YCXHMHFCJQPDFH-OAQYLSRUSA-N 0 0 526.619 2.050 40 10 KECBRN COCCNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F ZINC000006135953 552540626 /nfs/dbraw/zinc/54/06/26/552540626.db2.gz XLEHESZRKXHIEZ-HXUWFJFHSA-N 0 0 514.583 2.180 40 10 KECBRN COCCNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1OC ZINC000006135954 552540677 /nfs/dbraw/zinc/54/06/77/552540677.db2.gz BMCAMKIEAAPGJQ-OAQYLSRUSA-N 0 0 526.619 2.050 40 10 KECBRN CN(C)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1 ZINC000006135959 552540588 /nfs/dbraw/zinc/54/05/88/552540588.db2.gz PKAMZUDAXLUNNA-FDDCHVKYSA-N 0 0 566.640 2.302 40 10 KECBRN CN(C)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1 ZINC000006135968 552540592 /nfs/dbraw/zinc/54/05/92/552540592.db2.gz PKAMZUDAXLUNNA-WZONZLPQSA-N 0 0 566.640 2.302 40 10 KECBRN COCCn1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000006136239 552541432 /nfs/dbraw/zinc/54/14/32/552541432.db2.gz UQGIJJXXAQFGQZ-RUZDIDTESA-N 0 0 535.605 2.098 40 10 KECBRN COCCn1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000006136277 552541451 /nfs/dbraw/zinc/54/14/51/552541451.db2.gz UQGIJJXXAQFGQZ-VWLOTQADSA-N 0 0 535.605 2.098 40 10 KECBRN COc1ccc(N2CCN([C@H](c3nnnn3C[C@@H]3CCCO3)c3cc4cc5c(cc4[nH]c3=O)OCO5)CC2)cc1 ZINC000006136637 552542480 /nfs/dbraw/zinc/54/24/80/552542480.db2.gz DRSFBWTUTLIQKQ-LVXARBLLSA-N 0 0 545.600 2.343 40 10 KECBRN COc1ccc(N2CCN([C@H](c3nnnn3C[C@H]3CCCO3)c3cc4cc5c(cc4[nH]c3=O)OCO5)CC2)cc1 ZINC000006136638 552542446 /nfs/dbraw/zinc/54/24/46/552542446.db2.gz DRSFBWTUTLIQKQ-RLWLMLJZSA-N 0 0 545.600 2.343 40 10 KECBRN COc1ccc(N2CCN([C@@H](c3nnnn3C[C@@H]3CCCO3)c3cc4cc5c(cc4[nH]c3=O)OCO5)CC2)cc1 ZINC000006136653 552542467 /nfs/dbraw/zinc/54/24/67/552542467.db2.gz DRSFBWTUTLIQKQ-HFZDXXHNSA-N 0 0 545.600 2.343 40 10 KECBRN COc1ccc(N2CCN([C@@H](c3nnnn3C[C@H]3CCCO3)c3cc4cc5c(cc4[nH]c3=O)OCO5)CC2)cc1 ZINC000006136654 552542606 /nfs/dbraw/zinc/54/26/06/552542606.db2.gz DRSFBWTUTLIQKQ-QFQXNSOFSA-N 0 0 545.600 2.343 40 10 KECBRN COCCNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1 ZINC000006245089 552573666 /nfs/dbraw/zinc/57/36/66/552573666.db2.gz NIOTYANHIZGURZ-NRFANRHFSA-N 0 0 510.620 2.349 40 10 KECBRN COCCNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1 ZINC000006245117 193876044 /nfs/dbraw/zinc/87/60/44/193876044.db2.gz NIOTYANHIZGURZ-OAQYLSRUSA-N 0 0 510.620 2.349 40 10 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