smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1ncc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1-c1ccccc1 ZINC000826365756 608560768 /nfs/dbraw/zinc/56/07/68/608560768.db2.gz BXKMYOKPSVBJGO-UHFFFAOYSA-N 0 2 395.814 2.073 20 50 GEGDLN CC[C@H](OC1CCCCC1)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825154432 608575516 /nfs/dbraw/zinc/57/55/16/608575516.db2.gz OWCSBVSGSHZOQP-LBPRGKRZSA-N 0 2 379.852 2.486 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cc(Cl)cc([N+](=O)[O-])c1 ZINC000826445676 608579188 /nfs/dbraw/zinc/57/91/88/608579188.db2.gz FIFZULPZPGYUNU-UHFFFAOYSA-N 0 2 395.166 2.234 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cccc([C@H]2CCOC2)c1 ZINC000826445671 608580263 /nfs/dbraw/zinc/58/02/63/608580263.db2.gz FCQIKXMCJVDIGS-LBPRGKRZSA-N 0 2 385.815 2.176 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@@H]1C[C@H]1c1c(F)cccc1F ZINC000826445539 608581776 /nfs/dbraw/zinc/58/17/76/608581776.db2.gz YEAZNNLLWIGAOE-RKDXNWHRSA-N 0 2 391.769 2.440 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1c[nH]c2cc([N+](=O)[O-])ccc12 ZINC000826445883 608628578 /nfs/dbraw/zinc/62/85/78/608628578.db2.gz PHFXHKDHVNNGBJ-UHFFFAOYSA-N 0 2 399.758 2.062 20 50 GEGDLN O=C(C=CSCc1ccco1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826400278 608630605 /nfs/dbraw/zinc/63/06/05/608630605.db2.gz USPHGTVPABYMRA-HYXAFXHYSA-N 0 2 377.817 2.398 20 50 GEGDLN O=C(C[C@@H](O)c1ccc(Cl)cc1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826403741 608277175 /nfs/dbraw/zinc/27/71/75/608277175.db2.gz BCVPSSQZLRUIFL-LLVKDONJSA-N 0 2 394.222 2.135 20 50 GEGDLN C[C@@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1c(F)cccc1F ZINC000824041013 608575518 /nfs/dbraw/zinc/57/55/18/608575518.db2.gz WRYDWALEHIEIJT-SSDOTTSWSA-N 0 2 379.758 2.440 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cccc(-n2cccc2)c1 ZINC000826445665 608576252 /nfs/dbraw/zinc/57/62/52/608576252.db2.gz DXYQQFQDFVKNPR-UHFFFAOYSA-N 0 2 380.799 2.463 20 50 GEGDLN CC(C)(Oc1ccc(C#N)cc1)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824177341 608577031 /nfs/dbraw/zinc/57/70/31/608577031.db2.gz HHKKKYABKGMMFI-UHFFFAOYSA-N 0 2 398.814 2.087 20 50 GEGDLN COc1ccc(SCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000826211411 608578624 /nfs/dbraw/zinc/57/86/24/608578624.db2.gz BLJZZVJWDCLNBP-UHFFFAOYSA-N 0 2 391.844 2.159 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccc(C(F)(F)F)nc1 ZINC000826445661 608578984 /nfs/dbraw/zinc/57/89/84/608578984.db2.gz DOZYNPZGKXIPAX-UHFFFAOYSA-N 0 2 384.709 2.086 20 50 GEGDLN CC[C@@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1c(C)noc1C ZINC000825039276 608627089 /nfs/dbraw/zinc/62/70/89/608627089.db2.gz PDFFISZOMZCTSN-SNVBAGLBSA-N 0 2 376.808 2.157 20 50 GEGDLN N#CC1(c2ccc(C(=O)NNc3cc(-c4nn[nH]n4)cc(Cl)n3)cc2)CC1 ZINC000826380170 609261463 /nfs/dbraw/zinc/26/14/63/609261463.db2.gz PXQJCKSMOPFFGE-UHFFFAOYSA-N 0 2 380.799 2.227 20 50 GEGDLN O=C([O-])NC1CC[NH+](CC(=O)NN=C(c2ccccc2)c2ccccc2)CC1 ZINC000832387060 605609620 /nfs/dbraw/zinc/60/96/20/605609620.db2.gz ZAKYMTFMPMAKAH-UHFFFAOYSA-N 0 2 380.448 2.287 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1coc(Br)c1 ZINC000826445625 608572472 /nfs/dbraw/zinc/57/24/72/608572472.db2.gz BVNHIKQKVCUAIO-UHFFFAOYSA-N 0 2 384.581 2.028 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cc(Cl)nc(Cl)c1 ZINC000826445801 608573839 /nfs/dbraw/zinc/57/38/39/608573839.db2.gz KWYMYUBPHURPSZ-UHFFFAOYSA-N 0 2 385.602 2.374 20 50 GEGDLN COc1cccc([C@H]2C[C@H]2C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1 ZINC000826214932 608574592 /nfs/dbraw/zinc/57/45/92/608574592.db2.gz BHFQABPIJZJKRL-CHWSQXEVSA-N 0 2 385.815 2.171 20 50 GEGDLN COc1ccc2cc(C(=O)NNc3cc(-c4nn[nH]n4)cc(Cl)n3)[nH]c2c1 ZINC000826213154 608574608 /nfs/dbraw/zinc/57/46/08/608574608.db2.gz MMJMRAOPEOQZOR-UHFFFAOYSA-N 0 2 384.787 2.162 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@H]1SCCc2sccc21 ZINC000826445851 608580280 /nfs/dbraw/zinc/58/02/80/608580280.db2.gz NOBDQSOKLAONJU-LBPRGKRZSA-N 0 2 393.885 2.450 20 50 GEGDLN O=C(CCSCc1ccccn1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826408277 608628672 /nfs/dbraw/zinc/62/86/72/608628672.db2.gz YOAZIOJCGCKALD-UHFFFAOYSA-N 0 2 390.860 2.077 20 50 GEGDLN CC(C)COc1ncccc1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824270292 608571212 /nfs/dbraw/zinc/57/12/12/608571212.db2.gz APKFYFBJNNCSOL-UHFFFAOYSA-N 0 2 388.819 2.102 20 50 GEGDLN Cc1ccc(SCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000826293080 608571740 /nfs/dbraw/zinc/57/17/40/608571740.db2.gz ZVIAWLOEJXGPSV-UHFFFAOYSA-N 0 2 375.845 2.459 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccccc1OCC1CC1 ZINC000826445809 608572314 /nfs/dbraw/zinc/57/23/14/608572314.db2.gz LRCLWSZJONUIJK-UHFFFAOYSA-N 0 2 385.815 2.461 20 50 GEGDLN O=C(CNc1ccccc1Cl)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826414419 608575242 /nfs/dbraw/zinc/57/52/42/608575242.db2.gz VFOJOJIPXFBXKN-UHFFFAOYSA-N 0 2 379.211 2.124 20 50 GEGDLN O=C(CSc1ccc(F)c(F)c1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826420984 608576378 /nfs/dbraw/zinc/57/63/78/608576378.db2.gz MFOAAWXEYXIDIP-UHFFFAOYSA-N 0 2 397.798 2.429 20 50 GEGDLN CN(C)c1ccc([C@@H]2C[C@@H]2C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000825875245 608577433 /nfs/dbraw/zinc/57/74/33/608577433.db2.gz HBWDGKVCHIYGIU-KBPBESRZSA-N 0 2 398.858 2.228 20 50 GEGDLN Cc1nc(C(F)(F)F)ccc1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826323605 608579768 /nfs/dbraw/zinc/57/97/68/608579768.db2.gz KLODXJQCQFXVOA-UHFFFAOYSA-N 0 2 398.736 2.394 20 50 GEGDLN CCOCCC1(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)CCCC1 ZINC000825590253 608627295 /nfs/dbraw/zinc/62/72/95/608627295.db2.gz RMGXKYLSPPFPBC-UHFFFAOYSA-N 0 2 379.852 2.345 20 50 GEGDLN Cc1ccc(C(=O)NNC(=O)C[N@@H+]2C[C@H](C3CCCCC3)C[C@H]2C(=O)[O-])cc1 ZINC000832912288 601539780 /nfs/dbraw/zinc/53/97/80/601539780.db2.gz ZOYPMRRFNDYRQJ-MSOLQXFVSA-N 0 2 387.480 2.111 20 50 GEGDLN Cc1ccc(C(=O)NNC(=O)C[N@H+]2C[C@H](C3CCCCC3)C[C@H]2C(=O)[O-])cc1 ZINC000832912288 601539782 /nfs/dbraw/zinc/53/97/82/601539782.db2.gz ZOYPMRRFNDYRQJ-MSOLQXFVSA-N 0 2 387.480 2.111 20 50 GEGDLN O=C([O-])N1CCC[C@@H](OCC(=O)NNc2cc[nH+]c3cc(Cl)ccc23)C1 ZINC000831516794 605249057 /nfs/dbraw/zinc/24/90/57/605249057.db2.gz JAFYOCXSMLBJFZ-GFCCVEGCSA-N 0 2 378.816 2.490 20 50 GEGDLN O=C(NN=c1[nH]c(C(F)(F)F)cs1)c1c(F)cc(-c2nn[nH]n2)cc1F ZINC000823285074 606699069 /nfs/dbraw/zinc/69/90/69/606699069.db2.gz MXQCSRKFPIVJCW-UHFFFAOYSA-N 0 2 391.285 2.377 20 50 GEGDLN O=C(CCCc1nc2ccccc2[nH]1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826406654 608573886 /nfs/dbraw/zinc/57/38/86/608573886.db2.gz HHZJYWFMIOENDK-UHFFFAOYSA-N 0 2 397.830 2.257 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@@H]1C[C@]12CCOc1ccccc12 ZINC000826445015 608575231 /nfs/dbraw/zinc/57/52/31/608575231.db2.gz CRPCWWLQPRBPBE-SGTLLEGYSA-N 0 2 397.826 2.099 20 50 GEGDLN CC[C@@H](Oc1ccccc1F)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825159926 608576922 /nfs/dbraw/zinc/57/69/22/608576922.db2.gz UYRLWNZBHKWKSQ-LLVKDONJSA-N 0 2 391.794 2.355 20 50 GEGDLN COc1ccc(CCCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000826191322 608578537 /nfs/dbraw/zinc/57/85/37/608578537.db2.gz CUXGJFYZUYRPNA-UHFFFAOYSA-N 0 2 387.831 2.390 20 50 GEGDLN COc1ccc(Cl)cc1CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826208468 608579995 /nfs/dbraw/zinc/57/99/95/608579995.db2.gz LYNGJTSFGMCHMM-UHFFFAOYSA-N 0 2 394.222 2.263 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cccc(OC(F)F)c1 ZINC000826445819 608580447 /nfs/dbraw/zinc/58/04/47/608580447.db2.gz MBZKBBJFUGCCGK-UHFFFAOYSA-N 0 2 381.730 2.273 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cnc(-c2ccncc2)s1 ZINC000826446002 608581037 /nfs/dbraw/zinc/58/10/37/608581037.db2.gz UUPGXQUQPGNHFS-UHFFFAOYSA-N 0 2 399.827 2.191 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1c(Cl)cccc1[N+](=O)[O-] ZINC000826445791 608630621 /nfs/dbraw/zinc/63/06/21/608630621.db2.gz KDMHGFMRYUGDPD-UHFFFAOYSA-N 0 2 395.166 2.234 20 50 GEGDLN COc1cccc(SCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1 ZINC000826217294 608630664 /nfs/dbraw/zinc/63/06/64/608630664.db2.gz GSMYUDBWYGHYNE-UHFFFAOYSA-N 0 2 391.844 2.159 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cnc(-c2ccco2)s1 ZINC000826445687 608572609 /nfs/dbraw/zinc/57/26/09/608572609.db2.gz FXNQALYDYRQTPM-UHFFFAOYSA-N 0 2 388.800 2.389 20 50 GEGDLN O=C(Cc1coc2cc(F)ccc12)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826423999 608575010 /nfs/dbraw/zinc/57/50/10/608575010.db2.gz QZWQJZIRCHWNJX-UHFFFAOYSA-N 0 2 387.762 2.486 20 50 GEGDLN CC[C@@H](OC1CCCCC1)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825154431 608575488 /nfs/dbraw/zinc/57/54/88/608575488.db2.gz OWCSBVSGSHZOQP-GFCCVEGCSA-N 0 2 379.852 2.486 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cccc(NC(=O)C2CC2)c1 ZINC000826445978 608576350 /nfs/dbraw/zinc/57/63/50/608576350.db2.gz TXIMWJVGSFYYIU-UHFFFAOYSA-N 0 2 398.814 2.021 20 50 GEGDLN CN(C)c1ccc([C@H]2C[C@H]2C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000825875248 608577491 /nfs/dbraw/zinc/57/74/91/608577491.db2.gz HBWDGKVCHIYGIU-ZIAGYGMSSA-N 0 2 398.858 2.228 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cnc(-c2ccccc2)nc1 ZINC000826445593 608579015 /nfs/dbraw/zinc/57/90/15/608579015.db2.gz AJDGNNCCIHKJDK-UHFFFAOYSA-N 0 2 393.798 2.129 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cnc(-c2cccnc2)s1 ZINC000826446103 608579395 /nfs/dbraw/zinc/57/93/95/608579395.db2.gz ZNIVWQIMTVPBEB-UHFFFAOYSA-N 0 2 399.827 2.191 20 50 GEGDLN CC(C)c1nn(C)c(Cl)c1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824364567 608580617 /nfs/dbraw/zinc/58/06/17/608580617.db2.gz LVSSGLUHOXIUGL-UHFFFAOYSA-N 0 2 396.242 2.182 20 50 GEGDLN Cc1cccc(OCCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1C ZINC000826300238 608628067 /nfs/dbraw/zinc/62/80/67/608628067.db2.gz NGCZVUUFNYHGBX-UHFFFAOYSA-N 0 2 387.831 2.444 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cc(F)c(F)c(F)c1F ZINC000826445778 608628491 /nfs/dbraw/zinc/62/84/91/608628491.db2.gz JKKCJWDYTOAQBI-UHFFFAOYSA-N 0 2 387.684 2.228 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000826445995 608628647 /nfs/dbraw/zinc/62/86/47/608628647.db2.gz UNKDDVGMJNUKRT-UHFFFAOYSA-N 0 2 395.166 2.234 20 50 GEGDLN CN(C)c1nc(NNC(=O)c2cc(NC(=O)[O-])cc(C(F)(F)F)c2)cc[nH+]1 ZINC000830650889 602142293 /nfs/dbraw/zinc/14/22/93/602142293.db2.gz CHYOCQITHRTZEO-UHFFFAOYSA-N 0 2 384.318 2.408 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccc(NC(=O)C2CC2)cc1 ZINC000826445916 608572390 /nfs/dbraw/zinc/57/23/90/608572390.db2.gz QPRYYGOOPMJWQU-UHFFFAOYSA-N 0 2 398.814 2.021 20 50 GEGDLN Cn1cc(-c2cccc(C(=O)NNc3cc(-c4nn[nH]n4)cc(Cl)n3)c2)cn1 ZINC000826356404 608573668 /nfs/dbraw/zinc/57/36/68/608573668.db2.gz PAICOYKCNSTIAP-UHFFFAOYSA-N 0 2 395.814 2.073 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cc2c(cc1O)CCCC2 ZINC000826445793 608573789 /nfs/dbraw/zinc/57/37/89/608573789.db2.gz KLHDMMXKVXAZDF-UHFFFAOYSA-N 0 2 385.815 2.256 20 50 GEGDLN O=C(COc1ccc2c(c1)CCCC2)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826417759 608573871 /nfs/dbraw/zinc/57/38/71/608573871.db2.gz DBJKLFCTOLKIDG-UHFFFAOYSA-N 0 2 399.842 2.316 20 50 GEGDLN CC(C)(C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccccc1F ZINC000824065399 608574107 /nfs/dbraw/zinc/57/41/07/608574107.db2.gz ZXQXEFUDTNQEBK-UHFFFAOYSA-N 0 2 375.795 2.475 20 50 GEGDLN COc1cccc([C@H]2C[C@@H]2C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1 ZINC000826214933 608574795 /nfs/dbraw/zinc/57/47/95/608574795.db2.gz BHFQABPIJZJKRL-OLZOCXBDSA-N 0 2 385.815 2.171 20 50 GEGDLN CN(C)c1ccc([C@H]2C[C@@H]2C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000825875246 608577273 /nfs/dbraw/zinc/57/72/73/608577273.db2.gz HBWDGKVCHIYGIU-KGLIPLIRSA-N 0 2 398.858 2.228 20 50 GEGDLN Cc1ccnn1-c1ccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000826315833 608577394 /nfs/dbraw/zinc/57/73/94/608577394.db2.gz VSNQTVMOTUOMBZ-UHFFFAOYSA-N 0 2 395.814 2.166 20 50 GEGDLN Cn1c(Cl)c(Cl)cc1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826355145 608577408 /nfs/dbraw/zinc/57/74/08/608577408.db2.gz LYXPPXOYVQEAJF-UHFFFAOYSA-N 0 2 387.618 2.317 20 50 GEGDLN CS[C@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccccc1 ZINC000826224419 608579961 /nfs/dbraw/zinc/57/99/61/608579961.db2.gz CUSCSNAENPIQHH-ZDUSSCGKSA-N 0 2 375.845 2.463 20 50 GEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@H]1C[C@@H]1c1cccc(F)c1F ZINC000826445032 608580334 /nfs/dbraw/zinc/58/03/34/608580334.db2.gz DFRUFRADWCBOSA-ZJUUUORDSA-N 0 2 391.769 2.440 20 50 GEGDLN Cc1cccc(C)c1OCCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826296825 608627883 /nfs/dbraw/zinc/62/78/83/608627883.db2.gz KFMYTDFDDVQFCV-UHFFFAOYSA-N 0 2 387.831 2.444 20 50 GEGDLN CC[C@H](C)Oc1cc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)ccn1 ZINC000825075842 609261211 /nfs/dbraw/zinc/26/12/11/609261211.db2.gz RHDLGLZWZKAAAP-VIFPVBQESA-N 0 2 388.819 2.244 20 50 GEGDLN CC1=NN(c2ccc(C(=O)NNc3cc(-c4nn[nH]n4)cc(Cl)n3)cc2)CC1 ZINC000824860293 608574103 /nfs/dbraw/zinc/57/41/03/608574103.db2.gz TVNWMZSBVLVHFL-UHFFFAOYSA-N 0 2 397.830 2.258 20 50 GEGDLN Cc1cc(OCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)ccc1Cl ZINC000826272230 608576032 /nfs/dbraw/zinc/57/60/32/608576032.db2.gz ZNZCHHAQEMAEPA-UHFFFAOYSA-N 0 2 394.222 2.399 20 50 GEGDLN CC[C@H](Oc1ccccc1F)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825159927 608577036 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