smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C[C@H](NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)c1cccnc1 ZINC000000838653 562919308 /nfs/dbraw/zinc/91/93/08/562919308.db2.gz SUTFGPKMGSBIER-FQEVSTJZSA-N -1 3 437.500 0.822 1 0 ICAFHM Cc1cc(S(=O)(=O)[N-]C2CCC2)c(N)c(=O)n1CC(=O)NCc1ccc(N)nc1C ZINC000001547520 562922822 /nfs/dbraw/zinc/92/28/22/562922822.db2.gz RAJYQBFEAGRQII-UHFFFAOYSA-N -1 3 434.522 0.172 1 0 ICAFHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncc(-c3ccc(-c4ccccc4)cc3)nc12 ZINC000001857636 562924936 /nfs/dbraw/zinc/92/49/36/562924936.db2.gz ROBMVFWDYLGFQA-WGQQHEPDSA-N -1 3 448.435 0.425 1 0 ICAFHM O=C([O-])[C@H](CNC(=O)c1ccc(N2CCNCC2)cc1)NS(=O)(=O)c1ccccc1 ZINC000001996566 562925505 /nfs/dbraw/zinc/92/55/05/562925505.db2.gz PXSDSRKJCWOYNE-SFHVURJKSA-N -1 3 432.502 0.258 1 0 in-vivo ICAFHM O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1C(OCC(F)(F)F)OCC(F)(F)F ZINC000005812164 562944761 /nfs/dbraw/zinc/94/47/61/562944761.db2.gz QUGIKFHGIQQZFD-CIUDSAMLSA-N -1 3 438.277 0.334 1 0 ICAFHM O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C(OCC(F)(F)F)OCC(F)(F)F ZINC000005812168 562944790 /nfs/dbraw/zinc/94/47/90/562944790.db2.gz QUGIKFHGIQQZFD-VGMNWLOBSA-N -1 3 438.277 0.334 1 0 ICAFHM CC(C)[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000006003711 562945642 /nfs/dbraw/zinc/94/56/42/562945642.db2.gz GGMURINELPSPEF-ANULTFPQSA-N -1 3 441.528 0.870 1 0 in-vitro ICAFHM COc1cc2c(=O)c(-c3ccc([O-])cc3)coc2cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000012495621 560212334 /nfs/dbraw/zinc/21/23/34/560212334.db2.gz OZBAVEKZGSOMOJ-IWTFSIHTSA-N -1 3 446.408 0.353 1 0 endogenous,in-vitro ICAFHM COc1c(O)cc2c(OC)c3c(c([O-])c2c1O)C(=O)C[C@@H]1C[C@](O)([C@@H]2CN2)CC(=O)[C@]31O ZINC000013375238 562985900 /nfs/dbraw/zinc/98/59/00/562985900.db2.gz UYHQCZYRKRLVIT-OTKJEEKGSA-N -1 3 445.424 0.430 1 0 ICAFHM COc1c(O)cc2c(OC)c3c(c([O-])c2c1O)C(=O)C[C@@H]1C[C@](O)([C@@H]2CN2)CC(=O)[C@@]31O ZINC000013375239 562985883 /nfs/dbraw/zinc/98/58/83/562985883.db2.gz UYHQCZYRKRLVIT-ITGFXFETSA-N -1 3 445.424 0.430 1 0 ICAFHM Cc1cc(S(=O)(=O)[N-]CC2CC2)c(N)c(=O)n1CC(=O)NCc1ccc(N)nc1C ZINC000013489227 562989885 /nfs/dbraw/zinc/98/98/85/562989885.db2.gz HSCBDDXIIWYLQX-UHFFFAOYSA-N -1 3 434.522 0.029 1 0 ICAFHM Cc1cc(S(=O)(=O)[N-]CC2CCC2)c(N)c(=O)n1CC(=O)NCc1ccc(N)nc1C ZINC000013489228 562989917 /nfs/dbraw/zinc/98/99/17/562989917.db2.gz OELZFXTXLBIKDS-UHFFFAOYSA-N -1 3 448.549 0.419 1 0 ICAFHM CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000013558638 562993580 /nfs/dbraw/zinc/99/35/80/562993580.db2.gz NGXQOQNXSGOYOI-BQFCYCMXSA-N -1 3 431.493 0.013 1 0 ICAFHM CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000013585504 562995144 /nfs/dbraw/zinc/99/51/44/562995144.db2.gz KBJQWZIZZYLBKT-WFASDCNBSA-N -1 3 430.461 0.678 1 0 ICAFHM N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)[O-] ZINC000013599994 562996740 /nfs/dbraw/zinc/99/67/40/562996740.db2.gz BNBIQTQPUMEZAM-QMHWVQJVSA-N -1 3 426.514 0.037 1 0 ICAFHM C[C@H](N)C(=O)N[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000013650522 562999071 /nfs/dbraw/zinc/99/90/71/562999071.db2.gz KRUAGQRRASCPIF-IUCAKERBSA-N -1 3 435.431 0.937 1 0 ICAFHM C[C@H](N)C(=O)N[C@@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000013650523 562999129 /nfs/dbraw/zinc/99/91/29/562999129.db2.gz KRUAGQRRASCPIF-DTWKUNHWSA-N -1 3 435.431 0.937 1 0 ICAFHM Nc1nc2c(c(=O)[n-]1)C[C@H](CNc1ccc3c(c1)CN([C@@H](CCC[NH3+])C(=O)[O-])C3=O)CN2 ZINC000013800194 563007682 /nfs/dbraw/zinc/00/76/82/563007682.db2.gz DICBKNYXDPKLRB-BZNIZROVSA-N -1 3 441.492 0.196 1 0 ICAFHM Nc1nc2c(c(=O)[n-]1)C[C@@H](CNc1ccc3c(c1)CN([C@@H](CCC[NH3+])C(=O)[O-])C3=O)CN2 ZINC000013800196 563007723 /nfs/dbraw/zinc/00/77/23/563007723.db2.gz DICBKNYXDPKLRB-ZBEGNZNMSA-N -1 3 441.492 0.196 1 0 ICAFHM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nn[n-]n1 ZINC000013802633 563008100 /nfs/dbraw/zinc/00/81/00/563008100.db2.gz QRTFQSIVRXZABU-OALUTQOASA-N -1 3 435.488 0.984 1 0 ICAFHM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nnn[n-]1 ZINC000013802633 563008099 /nfs/dbraw/zinc/00/80/99/563008099.db2.gz QRTFQSIVRXZABU-OALUTQOASA-N -1 3 435.488 0.984 1 0 ICAFHM C[C@@H](C(=O)NCc1ccc(C(=N)N)nc1)N(C)C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-] ZINC000016051758 563020800 /nfs/dbraw/zinc/02/08/00/563020800.db2.gz XVBUQSSETBYPJB-KBXCAEBGSA-N -1 3 446.552 0.842 1 0 in-vitro ICAFHM O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C(OCC(F)(F)F)OCC(F)(F)F ZINC000017214133 563021757 /nfs/dbraw/zinc/02/17/57/563021757.db2.gz QUGIKFHGIQQZFD-YIZRAAEISA-N -1 3 438.277 0.334 1 0 ICAFHM CCOC(=O)CC[C@@H](NC(=O)N1CCN(c2c(C)nc(C)[n-]c2=O)CC1)C(=O)OCC ZINC000017256911 563021919 /nfs/dbraw/zinc/02/19/19/563021919.db2.gz UCTNMOCCFFBWEJ-OAHLLOKOSA-N -1 3 437.497 0.493 1 0 ICAFHM CCOC(=O)CC[C@H](NC(=O)N1CCN(c2c(C)nc(C)[n-]c2=O)CC1)C(=O)OCC ZINC000017256915 563021905 /nfs/dbraw/zinc/02/19/05/563021905.db2.gz UCTNMOCCFFBWEJ-HNNXBMFYSA-N -1 3 437.497 0.493 1 0 ICAFHM Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@@](=O)CSC1CCCCC1 ZINC000026162524 563029301 /nfs/dbraw/zinc/02/93/01/563029301.db2.gz QPZXFLRROOIKFX-GVQBHOBJSA-N -1 3 429.564 0.634 1 0 ICAFHM Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@](=O)CSC1CCCCC1 ZINC000026162532 563029288 /nfs/dbraw/zinc/02/92/88/563029288.db2.gz QPZXFLRROOIKFX-JNMRSRNXSA-N -1 3 429.564 0.634 1 0 ICAFHM N[C@H](CCCC[NH3+])C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)[O-] ZINC000026481717 563032313 /nfs/dbraw/zinc/03/23/13/563032313.db2.gz BNBIQTQPUMEZAM-OTJKEOIZSA-N -1 3 426.514 0.037 1 0 ICAFHM CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](COCc1ccccc1)[N-]S(C)(=O)=O ZINC000026579086 563034117 /nfs/dbraw/zinc/03/41/17/563034117.db2.gz VSWYRBQRVXKMOY-VQTJNVASSA-N -1 3 447.557 0.985 1 0 ICAFHM N[C@@H](CCC(=O)[O-])C(=O)NCCCCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O ZINC000026729663 563035935 /nfs/dbraw/zinc/03/59/35/563035935.db2.gz DMUBFFHXYNTSRV-AWEZNQCLSA-N -1 3 441.488 0.604 1 0 ICAFHM N[C@H](CCC(=O)[O-])C(=O)NCCCCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O ZINC000026729668 563035966 /nfs/dbraw/zinc/03/59/66/563035966.db2.gz DMUBFFHXYNTSRV-CQSZACIVSA-N -1 3 441.488 0.604 1 0 ICAFHM Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@@](=O)CSCc1ccccc1 ZINC000026989095 563038713 /nfs/dbraw/zinc/03/87/13/563038713.db2.gz LISFXLDCCAMYLI-QJUWSGFNSA-N -1 3 437.543 0.502 1 0 ICAFHM Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@H](CO)C[S@@](=O)CSCc1ccccc1 ZINC000026989103 563038674 /nfs/dbraw/zinc/03/86/74/563038674.db2.gz LISFXLDCCAMYLI-BLJYPOIVSA-N -1 3 437.543 0.502 1 0 ICAFHM Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@](=O)CSCc1ccccc1 ZINC000026989110 563038677 /nfs/dbraw/zinc/03/86/77/563038677.db2.gz LISFXLDCCAMYLI-MOCLICLISA-N -1 3 437.543 0.502 1 0 ICAFHM Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@H](CO)C[S@](=O)CSCc1ccccc1 ZINC000026989117 563038672 /nfs/dbraw/zinc/03/86/72/563038672.db2.gz LISFXLDCCAMYLI-OHOHPROISA-N -1 3 437.543 0.502 1 0 ICAFHM CCC[C@H](NC(=O)[C@H](CCC)NC(=O)[C@@H]([NH2+]C)C(C)C)C(=O)N[C@H](C)P(=O)([O-])[O-] ZINC000027319564 563041580 /nfs/dbraw/zinc/04/15/80/563041580.db2.gz ILTBIGOPQQJDSC-AJNGGQMLSA-N -1 3 436.490 0.440 1 0 ICAFHM CCC[C@H](NC(=O)[C@H](CCC)NC(=O)[C@H](CCC)[NH2+]C)C(=O)N[C@H](C)P(=O)([O-])[O-] ZINC000027319581 563041567 /nfs/dbraw/zinc/04/15/67/563041567.db2.gz GKMYXDCQHPQPAM-AJNGGQMLSA-N -1 3 436.490 0.584 1 0 ICAFHM CC(=O)OC[C@H]1O[C@@H](n2cc(C(F)(F)C(F)(F)F)c(=O)[n-]c2=O)C[C@H]1OC(C)=O ZINC000027657363 563045333 /nfs/dbraw/zinc/04/53/33/563045333.db2.gz RHPJLJHDAUNHOH-GMTAPVOTSA-N -1 3 430.282 0.973 1 0 ICAFHM CC(=O)OC[C@H]1O[C@H](n2cc(C(F)(F)C(F)(F)F)c(=O)[n-]c2=O)C[C@H]1OC(C)=O ZINC000027657365 563045327 /nfs/dbraw/zinc/04/53/27/563045327.db2.gz RHPJLJHDAUNHOH-MXWKQRLJSA-N -1 3 430.282 0.973 1 0 ICAFHM CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000028228047 563051804 /nfs/dbraw/zinc/05/18/04/563051804.db2.gz PLFHULVBMVWWBP-NIFZNCRKSA-N -1 3 430.571 0.178 1 0 ICAFHM CO[P@@]1(=O)OC[C@H]2O[C@@H](n3cc(I)c(=O)[n-]c3=O)C[C@@H]2O1 ZINC000028246899 563052261 /nfs/dbraw/zinc/05/22/61/563052261.db2.gz XMHMOPBDNAQNDJ-YUSKMRADSA-N -1 3 430.091 0.599 1 0 ICAFHM CO[P@]1(=O)OC[C@H]2O[C@@H](n3cc(I)c(=O)[n-]c3=O)C[C@@H]2O1 ZINC000028246906 563052227 /nfs/dbraw/zinc/05/22/27/563052227.db2.gz XMHMOPBDNAQNDJ-KDXKXDGGSA-N -1 3 430.091 0.599 1 0 ICAFHM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)[C@@H]5CCCN5)c4s3)[C@H](C)[C@H]12 ZINC000028640063 563060090 /nfs/dbraw/zinc/06/00/90/563060090.db2.gz HROHRMLRRMHIHZ-COJLNKHHSA-N -1 3 430.486 0.984 1 0 ICAFHM CC(=O)O[C@H]1O[C@H]([C@@H]2c3cccc([O-])c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@H]1O ZINC000028652340 291310855 /nfs/dbraw/zinc/31/08/55/291310855.db2.gz ANCSMTDJGPZSRP-MGOVIWOVSA-N -1 3 430.409 0.453 1 0 biogenic,in-vitro ICAFHM CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000028714533 563063332 /nfs/dbraw/zinc/06/33/32/563063332.db2.gz XUBVKHIPJRETSS-DKIMLUQUSA-N -1 3 432.521 0.278 1 0 ICAFHM O=C([O-])CCCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)C([C@H]1O)[C@H](O)[C@@H]1O[C@@H]12 ZINC000028974166 563071314 /nfs/dbraw/zinc/07/13/14/563071314.db2.gz GCOQLRRFBKJAPF-DBGSMAKUSA-N -1 3 425.478 0.056 1 0 ICAFHM Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)NCCC(=O)NCc1ccc(Br)cc1 ZINC000029339832 563078350 /nfs/dbraw/zinc/07/83/50/563078350.db2.gz BAAYHIWYKKDWHJ-VOTSOKGWSA-N -1 3 435.278 0.970 1 0 ICAFHM CC(=O)OC[C@@H]1C[C@@H](n2cc(I)c(=O)[n-]c2=O)C[C@@H]1OC(C)=O ZINC000029341911 563078580 /nfs/dbraw/zinc/07/85/80/563078580.db2.gz HGMGCNDUOVUOLD-UMNHJUIQSA-N -1 3 436.202 0.587 1 0 ICAFHM CC(=O)OC[C@@H]1C[C@H](n2cc(I)c(=O)[n-]c2=O)C[C@@H]1OC(C)=O ZINC000029341916 563078537 /nfs/dbraw/zinc/07/85/37/563078537.db2.gz HGMGCNDUOVUOLD-NHCYSSNCSA-N -1 3 436.202 0.587 1 0 ICAFHM CC(C)[C@@H](N)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029408231 563079751 /nfs/dbraw/zinc/07/97/51/563079751.db2.gz AFIMUUSGRZSMCR-HRJXPNSYSA-N -1 3 441.550 0.130 1 0 ICAFHM CC(C)[C@@H](N)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029408236 563079721 /nfs/dbraw/zinc/07/97/21/563079721.db2.gz AFIMUUSGRZSMCR-GTJZFRISSA-N -1 3 441.550 0.130 1 0 ICAFHM CC(=O)O[C@@H]1[C@@H](OC(C)=O)C=C2c3cc4c(c([O-])c3C(=O)N[C@H]2[C@@H]1OC(C)=O)OCO4 ZINC000031820174 563083543 /nfs/dbraw/zinc/08/35/43/563083543.db2.gz OCBMVGCBTMVZEP-LZBRWLDZSA-N -1 3 433.369 0.425 1 0 ICAFHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncc(-c3ccc(-c4ccccc4)cc3)nc12 ZINC000031870791 563083612 /nfs/dbraw/zinc/08/36/12/563083612.db2.gz ROBMVFWDYLGFQA-NSAZKJPHSA-N -1 3 448.435 0.838 1 0 ICAFHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2nc(-c3ccc(-c4ccccc4)cc3)cnc12 ZINC000031870795 563083632 /nfs/dbraw/zinc/08/36/32/563083632.db2.gz IUMAVLBFWDFTEU-NSAZKJPHSA-N -1 3 448.435 0.838 1 0 ICAFHM CC(C)(NC(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C(=O)NCc1ccc(C(=N)N)nc1 ZINC000036107668 563091042 /nfs/dbraw/zinc/09/10/42/563091042.db2.gz XKEQRRKYLKTJNF-QGZVFWFLSA-N -1 3 446.552 0.890 1 0 ICAFHM C[C@H](NC(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C(=O)NCc1ccc(C(=N)N)nc1 ZINC000036107685 563091124 /nfs/dbraw/zinc/09/11/24/563091124.db2.gz HENQDYITXADQME-SUMWQHHRSA-N -1 3 432.525 0.500 1 0 ICAFHM N=C(N)c1ccoc1CNC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-] ZINC000036107698 563091095 /nfs/dbraw/zinc/09/10/95/563091095.db2.gz KMYOQANYFZASJL-SJORKVTESA-N -1 3 445.520 0.960 1 0 ICAFHM N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)[O-])CC2)cn1 ZINC000036107713 563091079 /nfs/dbraw/zinc/09/10/79/563091079.db2.gz RSPXXOXOIPMFSE-QGZVFWFLSA-N -1 3 444.536 0.644 1 0 ICAFHM CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2CCN1Cc1c[nH]nn1 ZINC000036519989 563095719 /nfs/dbraw/zinc/09/57/19/563095719.db2.gz ZHXKMYZORWGULJ-UHFFFAOYSA-N -1 3 427.440 0.887 1 0 ICAFHM Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)[nH]1 ZINC000036925337 563095815 /nfs/dbraw/zinc/09/58/15/563095815.db2.gz JCPFQCVHVNAMDF-UHFFFAOYSA-N -1 3 443.439 0.647 1 0 ICAFHM CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[n-]c1=O)S(=O)(=O)c1ccc(N)cc1 ZINC000040402292 563101033 /nfs/dbraw/zinc/10/10/33/563101033.db2.gz XTLYBZCPCSUVAU-UHFFFAOYSA-N -1 3 442.469 0.496 1 0 ICAFHM CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[n-]c1=O)S(=O)(=O)c1ccccc1N ZINC000040413662 563101936 /nfs/dbraw/zinc/10/19/36/563101936.db2.gz ZDCMTSPAWXDYFY-UHFFFAOYSA-N -1 3 442.469 0.496 1 0 ICAFHM C[C@@H](NC(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C(=O)NCc1ccc(C(=N)N)nc1 ZINC000040762413 563106326 /nfs/dbraw/zinc/10/63/26/563106326.db2.gz HENQDYITXADQME-CXAGYDPISA-N -1 3 432.525 0.500 1 0 ICAFHM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4nc(N)nc(N)n4)CC3)cc21 ZINC000040866249 563108784 /nfs/dbraw/zinc/10/87/84/563108784.db2.gz YHGAZOKTGTXGQB-UHFFFAOYSA-N -1 3 428.428 0.535 1 0 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