smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc([C@@H]2Oc3ccc(OC)cc3C[C@H]2OC([O-])=NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000013815142 562996246 /nfs/dbraw/zinc/99/62/46/562996246.db2.gz AHQFRLVRGMRTIK-RPWUZVMVSA-N -1 1 483.542 4.377 1 30 JIEFMM COc1cccc([C@@H]2Oc3ccc(OC)cc3C[C@H]2OC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000013815142 562996248 /nfs/dbraw/zinc/99/62/48/562996248.db2.gz AHQFRLVRGMRTIK-RPWUZVMVSA-N -1 1 483.542 4.377 1 30 JIEFMM CCOC(=O)CCC(=O)N([O-])[C@H](C)C#Cc1cc(-c2ccc(CC)cc2)n(-c2ccc(OC)cc2)n1 ZINC000028110224 563056391 /nfs/dbraw/zinc/05/63/91/563056391.db2.gz IBHNUXSXSYSDKG-HXUWFJFHSA-N -1 1 489.572 4.411 1 30 JIEFMM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(C(=O)C=Cc3ccc4c(c3)OCO4)cc2)cc1 ZINC000028712219 563076861 /nfs/dbraw/zinc/07/68/61/563076861.db2.gz DQTMZBMTVKQEEL-UUILKARUSA-N -1 1 464.499 4.335 1 30 JIEFMM Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccc(C(=O)C=Cc3ccc4c(c3)OCO4)cc2)cc1 ZINC000028712219 563076862 /nfs/dbraw/zinc/07/68/62/563076862.db2.gz DQTMZBMTVKQEEL-UUILKARUSA-N -1 1 464.499 4.335 1 30 JIEFMM N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCNC(=O)[N-]S(=O)(=O)c3ccc(F)cc3)c2c1 ZINC000029041494 563091703 /nfs/dbraw/zinc/09/17/03/563091703.db2.gz MRJFDMXTGXVYKU-UHFFFAOYSA-N -1 1 480.496 4.420 1 30 JIEFMM N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCNC([O-])=NS(=O)(=O)c3ccc(F)cc3)c2c1 ZINC000029041494 563091704 /nfs/dbraw/zinc/09/17/04/563091704.db2.gz MRJFDMXTGXVYKU-UHFFFAOYSA-N -1 1 480.496 4.420 1 30 JIEFMM COc1cc(CNC(=S)N(O)Cc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O ZINC000028468931 563065151 /nfs/dbraw/zinc/06/51/51/563065151.db2.gz GQYUAQOQXZRNIN-UHFFFAOYSA-N -1 1 451.614 4.041 1 30 JIEFMM Cc1cc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C(=O)NC(C)(C)C)ccc1Br ZINC000038211578 563133164 /nfs/dbraw/zinc/13/31/64/563133164.db2.gz UZMDAFUVBGKSDK-UHFFFAOYSA-N -1 1 485.360 4.400 1 30 JIEFMM Cc1cc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N=C([O-])NC(C)(C)C)ccc1Br ZINC000038211578 563133165 /nfs/dbraw/zinc/13/31/65/563133165.db2.gz UZMDAFUVBGKSDK-UHFFFAOYSA-N -1 1 485.360 4.400 1 30 JIEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(N)=O)cc1 ZINC000003959344 562931005 /nfs/dbraw/zinc/93/10/05/562931005.db2.gz OZZSQRUKIFVOND-UHFFFAOYSA-N -1 1 452.598 4.061 1 30 JIEFMM CC[C@H](C)C(=O)C1=C([O-])[C@@](C)(CC=C(C)C)C(=O)[C@@]2(C[C@H]3[C@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O ZINC000040892082 563153287 /nfs/dbraw/zinc/15/32/87/563153287.db2.gz QCZFZWDBZKCYMB-VOBNJZFISA-N -1 1 460.611 4.237 1 30 JIEFMM CC[C@H](C)C([O-])=C1C(=O)[C@@](C)(CC=C(C)C)C(=O)[C@@]2(C[C@H]3[C@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O ZINC000040892082 563153288 /nfs/dbraw/zinc/15/32/88/563153288.db2.gz QCZFZWDBZKCYMB-VOBNJZFISA-N -1 1 460.611 4.237 1 30 JIEFMM O=S(=O)([N-]C(=S)Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)c2ccccc2)s1 ZINC000026381223 563026751 /nfs/dbraw/zinc/02/67/51/563026751.db2.gz KDHNPKNPOFUCAB-UHFFFAOYSA-N -1 1 473.022 4.321 1 30 JIEFMM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)N1CCc3ccccc31)CC(C)(C)CC2 ZINC000028565205 563069356 /nfs/dbraw/zinc/06/93/56/563069356.db2.gz RGWPCXBKTMYCIA-UHFFFAOYSA-N -1 1 477.608 4.073 1 30 JIEFMM CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@H]2CCC[C@@H]2C1=O ZINC000100781576 581099094 /nfs/dbraw/zinc/09/90/94/581099094.db2.gz VUQNOBWFSJDGRL-ACRUOGEOSA-N -1 1 452.532 4.390 1 30 JIEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cnnn2)cc1 ZINC000001553882 562921325 /nfs/dbraw/zinc/92/13/25/562921325.db2.gz YEYBCQMOQPDMCY-UHFFFAOYSA-N -1 1 477.612 4.068 1 30 JIEFMM CC(C)(C)NC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Br ZINC000028710462 563076197 /nfs/dbraw/zinc/07/61/97/563076197.db2.gz NWHNWVGKAVYTJD-UHFFFAOYSA-N -1 1 472.317 4.140 1 30 JIEFMM CC(C)(C)NC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Br ZINC000028710462 563076199 /nfs/dbraw/zinc/07/61/99/563076199.db2.gz NWHNWVGKAVYTJD-UHFFFAOYSA-N -1 1 472.317 4.140 1 30 JIEFMM CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(OCC)cc1 ZINC000028710508 563076258 /nfs/dbraw/zinc/07/62/58/563076258.db2.gz IBXAJFMZWUEVIB-UHFFFAOYSA-N -1 1 451.501 4.168 1 30 JIEFMM CCCCCNC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(OCC)cc1 ZINC000028710508 563076260 /nfs/dbraw/zinc/07/62/60/563076260.db2.gz IBXAJFMZWUEVIB-UHFFFAOYSA-N -1 1 451.501 4.168 1 30 JIEFMM CCCC(=O)c1c(O)c(C)c(OC)c(OC2C(=O)C(C)(C)C(=O)C(C(=O)CCC)=C2[O-])c1O ZINC000103584881 560051497 /nfs/dbraw/zinc/05/14/97/560051497.db2.gz OWRIRBVHDQEXQM-UHFFFAOYSA-N -1 1 462.495 4.336 1 30 biogenic,in-vitro JIEFMM CCCC(=O)c1c(O)c(C)c(OC)c(OC2C(=O)C(=C([O-])CCC)C(=O)C(C)(C)C2=O)c1O ZINC000103584881 560051499 /nfs/dbraw/zinc/05/14/99/560051499.db2.gz OWRIRBVHDQEXQM-UHFFFAOYSA-N -1 1 462.495 4.336 1 30 biogenic,in-vitro JIEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(C)=O)cn1 ZINC000028877112 563084477 /nfs/dbraw/zinc/08/44/77/563084477.db2.gz YFRWFYMBMRFZJJ-UHFFFAOYSA-N -1 1 481.640 4.406 1 30 JIEFMM CCCOc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C(=O)NC(C)(C)C)cc1 ZINC000028710503 563076175 /nfs/dbraw/zinc/07/61/75/563076175.db2.gz RVCRRSNIULSEFU-UHFFFAOYSA-N -1 1 451.501 4.167 1 30 JIEFMM CCCOc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N=C([O-])NC(C)(C)C)cc1 ZINC000028710503 563076176 /nfs/dbraw/zinc/07/61/76/563076176.db2.gz RVCRRSNIULSEFU-UHFFFAOYSA-N -1 1 451.501 4.167 1 30 JIEFMM CC(C)(C)NC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Br)c1 ZINC000028710464 563076222 /nfs/dbraw/zinc/07/62/22/563076222.db2.gz DMBLJOXSHMRTPS-UHFFFAOYSA-N -1 1 472.317 4.140 1 30 JIEFMM CC(C)(C)NC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Br)c1 ZINC000028710464 563076224 /nfs/dbraw/zinc/07/62/24/563076224.db2.gz DMBLJOXSHMRTPS-UHFFFAOYSA-N -1 1 472.317 4.140 1 30 JIEFMM Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@]2(c3ccccc3)c3ccccc3N3CC(C)(C)CN=C32)cc1 ZINC000034741347 563114886 /nfs/dbraw/zinc/11/48/86/563114886.db2.gz ALSXBGDAWZTTHK-HHHXNRCGSA-N -1 1 488.613 4.389 1 30 JIEFMM Cc1ccc(S(=O)(=O)N=C([O-])N[C@]2(c3ccccc3)c3ccccc3N3CC(C)(C)CN=C32)cc1 ZINC000034741347 563114887 /nfs/dbraw/zinc/11/48/87/563114887.db2.gz ALSXBGDAWZTTHK-HHHXNRCGSA-N -1 1 488.613 4.389 1 30 JIEFMM CC(C)(C)NC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1 ZINC000028710468 563076271 /nfs/dbraw/zinc/07/62/71/563076271.db2.gz SMYRFJPEZKPXPF-UHFFFAOYSA-N -1 1 472.317 4.140 1 30 JIEFMM CC(C)(C)NC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1 ZINC000028710468 563076274 /nfs/dbraw/zinc/07/62/74/563076274.db2.gz SMYRFJPEZKPXPF-UHFFFAOYSA-N -1 1 472.317 4.140 1 30 JIEFMM CSc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000033396882 525951773 /nfs/dbraw/zinc/95/17/73/525951773.db2.gz MYWXTSYJNKOSOK-XKZIYDEJSA-N -1 1 486.531 4.262 1 30 JIEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CCOC)cc1-c1ccc(Cn2ccnc2)cc1 ZINC000003948035 562930582 /nfs/dbraw/zinc/93/05/82/562930582.db2.gz LBMNAFHGVMWZLF-UHFFFAOYSA-N -1 1 477.608 4.268 1 30 JIEFMM Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@]2(c3ccccc3)c3ccccc3N3CC(C)(C)CN=C32)cc1 ZINC000034741348 563114867 /nfs/dbraw/zinc/11/48/67/563114867.db2.gz ALSXBGDAWZTTHK-MHZLTWQESA-N -1 1 488.613 4.389 1 30 JIEFMM Cc1ccc(S(=O)(=O)N=C([O-])N[C@@]2(c3ccccc3)c3ccccc3N3CC(C)(C)CN=C32)cc1 ZINC000034741348 563114868 /nfs/dbraw/zinc/11/48/68/563114868.db2.gz ALSXBGDAWZTTHK-MHZLTWQESA-N -1 1 488.613 4.389 1 30 JIEFMM COc1ccc(-c2sc(S(=O)(=O)N=C([O-])Nc3ncc(Br)s3)cc2C)cn1 ZINC000045336605 563190318 /nfs/dbraw/zinc/19/03/18/563190318.db2.gz TUQAZFRFRVHOMZ-UHFFFAOYSA-N -1 1 489.398 4.061 1 30 JIEFMM COc1ccc(-c2sc(S(=O)(=O)[N-]C(=O)Nc3ncc(Br)s3)cc2C)cn1 ZINC000045336605 563190319 /nfs/dbraw/zinc/19/03/19/563190319.db2.gz TUQAZFRFRVHOMZ-UHFFFAOYSA-N -1 1 489.398 4.061 1 30 JIEFMM COc1ccc(CC[C@]2(C3CCCC3)CC([O-])=C(Sc3nnnn3C)C(=O)O2)cc1Cl ZINC000038147925 563131870 /nfs/dbraw/zinc/13/18/70/563131870.db2.gz PGNDTIOWVGUQAU-OAQYLSRUSA-N -1 1 464.975 4.243 1 30 JIEFMM O=C([N-]S(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)ccc2=O)cc1)NC1CCCCC1 ZINC000042964242 563163738 /nfs/dbraw/zinc/16/37/38/563163738.db2.gz RERUOXMONZITCM-UHFFFAOYSA-N -1 1 486.981 4.078 1 30 JIEFMM O=c1ccc(-c2ccc(Cl)cc2)nn1-c1ccc(S(=O)(=O)N=C([O-])NC2CCCCC2)cc1 ZINC000042964242 563163740 /nfs/dbraw/zinc/16/37/40/563163740.db2.gz RERUOXMONZITCM-UHFFFAOYSA-N -1 1 486.981 4.078 1 30 JIEFMM CCOC(=O)CCC(=O)N([O-])[C@@H](C)C#Cc1cc(-c2ccc(CC)cc2)n(-c2ccc(OC)cc2)n1 ZINC000028110219 563056411 /nfs/dbraw/zinc/05/64/11/563056411.db2.gz IBHNUXSXSYSDKG-FQEVSTJZSA-N -1 1 489.572 4.411 1 30 JIEFMM O=C(Nc1nn[n-]n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000044202153 563171970 /nfs/dbraw/zinc/17/19/70/563171970.db2.gz VRGPKDLPIUMGTL-UHFFFAOYSA-N -1 1 481.119 4.162 1 30 JIEFMM CCC[C@H](CO)CC[C@@H]1CC#C[C@@H](c2ccccc2)c2cc(O)c(OC)cc2CCC([O-])=C(O)C1=O ZINC000085631566 560067756 /nfs/dbraw/zinc/06/77/56/560067756.db2.gz UNXJTXDPHDJTRL-DZANHBGZSA-N -1 1 492.612 4.177 1 30 biogenic,in-vitro JIEFMM COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC([O-])=NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000013815145 562996217 /nfs/dbraw/zinc/99/62/17/562996217.db2.gz JOMFZGFUHNEYJM-BJKOFHAPSA-N -1 1 497.525 4.017 1 30 JIEFMM COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000013815145 562996219 /nfs/dbraw/zinc/99/62/19/562996219.db2.gz JOMFZGFUHNEYJM-BJKOFHAPSA-N -1 1 497.525 4.017 1 30 JIEFMM N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCNC(=O)[N-]S(=O)(=O)c3ccccc3)c2c1 ZINC000029041496 563091740 /nfs/dbraw/zinc/09/17/40/563091740.db2.gz DIFZTTKFHZJISC-UHFFFAOYSA-N -1 1 462.506 4.281 1 30 JIEFMM N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCNC([O-])=NS(=O)(=O)c3ccccc3)c2c1 ZINC000029041496 563091742 /nfs/dbraw/zinc/09/17/42/563091742.db2.gz DIFZTTKFHZJISC-UHFFFAOYSA-N -1 1 462.506 4.281 1 30 JIEFMM CC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@H]2CCC[C@@H]2C1=O ZINC000100781582 581099305 /nfs/dbraw/zinc/09/93/05/581099305.db2.gz VUQNOBWFSJDGRL-HKBOAZHASA-N -1 1 452.532 4.390 1 30 JIEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ncnn2)cc1 ZINC000001553881 562921344 /nfs/dbraw/zinc/92/13/44/562921344.db2.gz BOAVWPQXLAYBQX-UHFFFAOYSA-N -1 1 477.612 4.068 1 30 JIEFMM CCOC(=O)CCC(=O)N([O-])[C@@H](C)C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1 ZINC000028111232 563056462 /nfs/dbraw/zinc/05/64/62/563056462.db2.gz CVGOKAWWDAOMPM-FQEVSTJZSA-N -1 1 475.545 4.157 1 30 JIEFMM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)N1CCc3ccccc3C1)CC(C)(C)CC2 ZINC000028565622 563069512 /nfs/dbraw/zinc/06/95/12/563069512.db2.gz WVYQOPABODMAJM-UHFFFAOYSA-N -1 1 491.635 4.069 1 30 JIEFMM CCCCCCCCCCCCC(=O)N[C@H](COCCC)CO[P@](=O)([O-])OCCO ZINC000036144477 563122863 /nfs/dbraw/zinc/12/28/63/563122863.db2.gz OXDXVQQINVTLHO-HXUWFJFHSA-N -1 1 453.557 4.335 1 30 JIEFMM Cn1cnc(CC(=O)N2CCC(c3ccc(NC(=O)c4nc(C#N)c[n-]4)c(C4=CCCCC4)c3)CC2)c1 ZINC000035821798 563120604 /nfs/dbraw/zinc/12/06/04/563120604.db2.gz YVQZJJDQRBMAQM-UHFFFAOYSA-N -1 1 497.603 4.173 1 30 JIEFMM CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@@H]2CCC[C@@H]2C1=O ZINC000100781564 581099154 /nfs/dbraw/zinc/09/91/54/581099154.db2.gz VUQNOBWFSJDGRL-PCCBWWKXSA-N -1 1 452.532 4.390 1 30 JIEFMM CC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@@H]2CCC[C@@H]2C1=O ZINC000100781570 581099263 /nfs/dbraw/zinc/09/92/63/581099263.db2.gz VUQNOBWFSJDGRL-QHAWAJNXSA-N -1 1 452.532 4.390 1 30 JIEFMM CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1ccc(F)cc1)CC(C)(C)CC2 ZINC000028565589 563069374 /nfs/dbraw/zinc/06/93/74/563069374.db2.gz GVAGJAAONUPELO-UHFFFAOYSA-N -1 1 454.545 4.294 1 30 JIEFMM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccc(F)cc1)CC(C)(C)CC2 ZINC000028565589 563069375 /nfs/dbraw/zinc/06/93/75/563069375.db2.gz GVAGJAAONUPELO-UHFFFAOYSA-N -1 1 454.545 4.294 1 30 JIEFMM CN(C)S(=O)(=O)c1ccc(-c2ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCCCC3)c2)cc1 ZINC000053296058 563205672 /nfs/dbraw/zinc/20/56/72/563205672.db2.gz XIZZKVZLFMDEDB-UHFFFAOYSA-N -1 1 475.574 4.408 1 30 JIEFMM CCOC(=O)CCC(=O)N([O-])[C@H](C)C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1 ZINC000028111236 563056525 /nfs/dbraw/zinc/05/65/25/563056525.db2.gz CVGOKAWWDAOMPM-HXUWFJFHSA-N -1 1 475.545 4.157 1 30 JIEFMM CC(C)c1cccc(C(C)C)c1NC(=O)[N-]S(=O)(=O)N(C[C@@H]1CCCO1)C[C@@H]1CCCO1 ZINC000013747407 562988342 /nfs/dbraw/zinc/98/83/42/562988342.db2.gz DHXMNCNMFKLDSV-OALUTQOASA-N -1 1 467.632 4.164 1 30 JIEFMM C=CC(C)(C)c1[nH]c2c(cc(CC=C(C)C)cc2CC=C(C)C)c1/C=c1\[nH]c(=O)c(=C)[n-]c1=O ZINC000014722653 563006352 /nfs/dbraw/zinc/00/63/52/563006352.db2.gz VSBQPALPNZDMGB-JLPGSUDCSA-N -1 1 457.618 4.265 1 30 JIEFMM CCCCCCCCCCCCC(=O)N[C@@H](COCCC)CO[P@](=O)([O-])OCCO ZINC000036144475 563122796 /nfs/dbraw/zinc/12/27/96/563122796.db2.gz OXDXVQQINVTLHO-FQEVSTJZSA-N -1 1 453.557 4.335 1 30 JIEFMM CC[C@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@]1(C)C([O-])=C1C(=O)CNC1=O ZINC000040682922 563147391 /nfs/dbraw/zinc/14/73/91/563147391.db2.gz UMKOZLXBYGWNCI-OYDRVIEISA-N -1 1 485.665 4.259 1 30 JIEFMM Cc1cc(S(=O)(=O)N=C([O-])Nc2ncc(Br)s2)sc1-c1ccc(F)nc1 ZINC000045336340 563190242 /nfs/dbraw/zinc/19/02/42/563190242.db2.gz GFHDZJKEYHPWMJ-UHFFFAOYSA-N -1 1 477.362 4.191 1 30 JIEFMM 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