smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1Cl ZINC000008313427 230370463 /nfs/dbraw/zinc/37/04/63/230370463.db2.gz SZVGAEDOQHDRTN-UHFFFAOYSA-N 0 0 296.713 4.210 50 30 CIEARN N#Cc1ncccc1-c1ccc(OCc2ccccc2)cc1 ZINC000095495526 184999009 /nfs/dbraw/zinc/99/90/09/184999009.db2.gz HYMGWZMAVNDGBY-UHFFFAOYSA-N 0 0 286.334 4.199 50 30 CIEARN S=C(N=Nc1ccccc1)NNc1ccccc1 ZINC000095915047 185030857 /nfs/dbraw/zinc/03/08/57/185030857.db2.gz UOFGSWVZMUXXIY-BMRADRMJSA-N 0 0 256.334 4.083 50 30 in-vitro CIEARN O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(Cl)s1 ZINC000096766588 185112178 /nfs/dbraw/zinc/11/21/78/185112178.db2.gz BQSJOQFSBOPBRZ-IWQZZHSRSA-N 0 0 292.743 4.026 50 30 CIEARN O=C(/C=C\c1cc(Br)cs1)c1ccccc1 ZINC000096766177 185112361 /nfs/dbraw/zinc/11/23/61/185112361.db2.gz YWHJTHSVGZWXKW-SREVYHEPSA-N 0 0 293.185 4.407 50 30 CIEARN Cc1ccccc1C(=O)/C=C\c1ccc(F)c(F)c1 ZINC000096792730 185114478 /nfs/dbraw/zinc/11/44/78/185114478.db2.gz AMRXJMKJOHHRAZ-CLFYSBASSA-N 0 0 258.267 4.169 50 30 CIEARN COc1ccc(/C=C\C(=O)c2ccc(C)cc2)cc1F ZINC000096891307 185124977 /nfs/dbraw/zinc/12/49/77/185124977.db2.gz NFHVHDGWSZYPNA-UITAMQMPSA-N 0 0 270.303 4.039 50 30 CIEARN COc1ccc(Cl)cc1C(=O)/C=C\c1cccs1 ZINC000096920002 185130005 /nfs/dbraw/zinc/13/00/05/185130005.db2.gz JUBZZHVQWOPEMD-WAYWQWQTSA-N 0 0 278.760 4.306 50 30 CIEARN O=C(/C=C\c1cccnc1)c1ccc2cccc3c2c1CC3 ZINC000096930495 185132448 /nfs/dbraw/zinc/13/24/48/185132448.db2.gz YAQIEZPPWCLVIP-WDZFZDKYSA-N 0 0 285.346 4.230 50 30 CIEARN O=C1c2cc(Cl)ccc2SC/C1=C/c1cccnc1 ZINC000096930483 185132545 /nfs/dbraw/zinc/13/25/45/185132545.db2.gz IXYOAYIUCGYWLP-WDZFZDKYSA-N 0 0 287.771 4.107 50 30 CIEARN CCc1ccc(NC2=CC(=O)C[C@H](c3ccco3)C2)cc1 ZINC000006870993 529687743 /nfs/dbraw/zinc/68/77/43/529687743.db2.gz RJWVFJFBDGXFOS-CQSZACIVSA-N 0 0 281.355 4.285 50 30 CIEARN O=C(/C=C\c1csc([N+](=O)[O-])c1)c1cc2ccccc2o1 ZINC000097179514 185556573 /nfs/dbraw/zinc/55/65/73/185556573.db2.gz NXBNNOBFZCDJIT-WAYWQWQTSA-N 0 0 299.307 4.299 50 30 CIEARN CC1=Nc2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C21 ZINC000100128210 185706182 /nfs/dbraw/zinc/70/61/82/185706182.db2.gz LEKOIERNBNTVCP-LBPRGKRZSA-N 0 0 292.338 4.198 50 30 CIEARN Cc1ccc([C@@H]2CC(=O)C=C(NCc3ccccc3)C2)cc1 ZINC000100606918 185721027 /nfs/dbraw/zinc/72/10/27/185721027.db2.gz HBSBPHPQSGPPRW-SFHVURJKSA-N 0 0 291.394 4.115 50 30 CIEARN COc1ccc(NC2=CC(=O)CC(C)(C)C2)c(OC)c1 ZINC000101436063 185740656 /nfs/dbraw/zinc/74/06/56/185740656.db2.gz HHYOSLRGRCUFEK-BOPFTXTBSA-N 0 0 275.348 4.038 50 30 CIEARN Fc1cccc(C(F)(F)F)c1OCCC(F)(F)F ZINC000169725627 188662673 /nfs/dbraw/zinc/66/26/73/188662673.db2.gz MQSANCHZQURZMC-UHFFFAOYSA-N 0 0 276.151 4.176 50 30 CIEARN C[C@]12CCC[C@@H]1[C@@H]1CC[C@@]34O[C@@H]3C(=O)CC[C@]4(C)[C@H]1CC2 ZINC000257345529 190037560 /nfs/dbraw/zinc/03/75/60/190037560.db2.gz ADQAIISRSVBSFL-FYYIFSQDSA-N 0 0 288.431 4.120 50 30 CIEARN Cc1cc(Oc2ccc([N+](=O)[O-])cc2C#N)ccc1Cl ZINC000002644416 169817473 /nfs/dbraw/zinc/81/74/73/169817473.db2.gz GNEWRUZLRNBTSY-UHFFFAOYSA-N 0 0 288.690 4.221 50 30 CIEARN CC1(C)CC(=O)C=C(Nc2cccc(Br)c2)C1 ZINC000000037878 169512986 /nfs/dbraw/zinc/51/29/86/169512986.db2.gz OSXYWSHUXGINPJ-UHFFFAOYSA-N 0 0 294.192 4.134 50 30 CIEARN Cc1c2ccccc2sc1-c1csc(CC#N)n1 ZINC000000113917 169540739 /nfs/dbraw/zinc/54/07/39/169540739.db2.gz OAPNNOZGGDUAAB-UHFFFAOYSA-N 0 0 270.382 4.399 50 30 CIEARN O=C1C=C(Nc2ccccc2)C[C@@H](c2ccccc2)C1 ZINC000000287655 169597751 /nfs/dbraw/zinc/59/77/51/169597751.db2.gz TWQANWHARNYQGO-OAHLLOKOSA-N 0 0 263.340 4.129 50 30 CIEARN Cc1sc(/N=C/c2ccc(N(C)C)cc2)c(C#N)c1C ZINC000000295489 169600158 /nfs/dbraw/zinc/60/01/58/169600158.db2.gz QNJAIDRHIUPXOC-VCHYOVAHSA-N 0 0 283.400 4.053 50 30 CIEARN CC(C)(C)c1ccc2c(c1)C(=O)C(C(C)(C)C)=CC2=O ZINC000000325866 169608661 /nfs/dbraw/zinc/60/86/61/169608661.db2.gz SCNIHHSZHHPWDN-UHFFFAOYSA-N 0 0 270.372 4.336 50 30 CIEARN CC(C)N=Nc1nc(-c2c[nH]c3ccccc23)cs1 ZINC000000495351 169656133 /nfs/dbraw/zinc/65/61/33/169656133.db2.gz YVSQGYZGGGKLQG-UHFFFAOYSA-N 0 0 270.361 4.099 50 30 CIEARN C=C(C)Cn1c(Cc2ccc(OC)cc2)nc2ccccc21 ZINC000000572482 169670805 /nfs/dbraw/zinc/67/08/05/169670805.db2.gz ZDNIYFOQVQVBKE-UHFFFAOYSA-N 0 0 292.382 4.212 50 30 CIEARN COc1ccc(/C=N/c2ccc(C)c(C)c2)cc1OC ZINC000000575193 169671365 /nfs/dbraw/zinc/67/13/65/169671365.db2.gz QREALJWGNZFXDM-WOJGMQOQSA-N 0 0 269.344 4.071 50 30 CIEARN CC(=O)/C=C/c1ccccc1Oc1ccc(F)c(F)c1 ZINC000001389790 169699020 /nfs/dbraw/zinc/69/90/20/169699020.db2.gz FXVAEMUGIDZNDG-VOTSOKGWSA-N 0 0 274.266 4.359 50 30 CIEARN N#C[C@@H](c1ccccc1)c1ccc(C(F)(F)F)c(Cl)n1 ZINC000001396665 169701361 /nfs/dbraw/zinc/70/13/61/169701361.db2.gz WLRHOIHJYAPIMF-JTQLQIEISA-N 0 0 296.679 4.409 50 30 CIEARN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C ZINC000254556964 131144563 /nfs/dbraw/zinc/14/45/63/131144563.db2.gz YNVGQYHLRCDXFQ-SFUSBHMVSA-N 0 0 284.443 4.314 50 30 CIEARN Oc1ccccc1/C=N/n1c2ccccc2c2ccccc21 ZINC000001954744 169765160 /nfs/dbraw/zinc/76/51/60/169765160.db2.gz QHQJGFQRVILUJG-DEDYPNTBSA-N 0 0 286.334 4.382 50 30 CIEARN Cc1ccc(/C=C2\C(=O)[C@]3(C)CC[C@H]2C3(C)C)cc1 ZINC000002008310 169767211 /nfs/dbraw/zinc/76/72/11/169767211.db2.gz HEOCBCNFKCOKBX-LBONJMQPSA-N 0 0 254.373 4.404 50 30 fda CIEARN C=CCSc1nnc(-c2ccc(Cl)cc2Cl)o1 ZINC000002069186 169773410 /nfs/dbraw/zinc/77/34/10/169773410.db2.gz KXMZHKSMSJHVKB-UHFFFAOYSA-N 0 0 287.171 4.322 50 30 CIEARN O=C1c2ccccc2CC/C1=C\C=C\c1ccccc1 ZINC000002163443 169778217 /nfs/dbraw/zinc/77/82/17/169778217.db2.gz OQYGAUAQOPHTES-OEMBIGBOSA-N 0 0 260.336 4.455 50 30 CIEARN CCOc1cc(C#N)cc(Cl)c1OCc1ccccc1 ZINC000002760946 169826816 /nfs/dbraw/zinc/82/68/16/169826816.db2.gz ROANGAYSIFGXMF-UHFFFAOYSA-N 0 0 287.746 4.189 50 30 CIEARN CC1(C)CC(=O)C=C(/C=C/c2ccc(N3N=N3)cc2)C1 ZINC000002837464 169836315 /nfs/dbraw/zinc/83/63/15/169836315.db2.gz DTEMMFZSXNLHHE-ONEGZZNKSA-N 0 0 267.332 4.118 50 30 CIEARN C(#Cc1ccccc1C#Cc1ccccc1)c1ccccc1 ZINC000003091490 169854571 /nfs/dbraw/zinc/85/45/71/169854571.db2.gz XOJSMLDMLXWRMT-UHFFFAOYSA-N 0 0 278.354 4.486 50 30 CIEARN CC1=CC(=NSc2ccc(Cl)cc2)C=C(C)C1=O ZINC000003203237 169867929 /nfs/dbraw/zinc/86/79/29/169867929.db2.gz HGTXDKQPTNXXMP-UHFFFAOYSA-N 0 0 277.776 4.263 50 30 CIEARN C=CCSc1nnc(-c2ccco2)n1-c1cccc(C)c1 ZINC000004144471 169938135 /nfs/dbraw/zinc/93/81/35/169938135.db2.gz WCHGRROTHGQONI-UHFFFAOYSA-N 0 0 297.383 4.114 50 30 CIEARN O[C@@H](C#CC12CC3CC(CC(C3)C1)C2)c1cccs1 ZINC000004174102 169941009 /nfs/dbraw/zinc/94/10/09/169941009.db2.gz IWGTZDMCLMUFAF-RDVIWEACSA-N 0 0 272.413 4.001 50 30 CIEARN COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 ZINC000004252526 169949514 /nfs/dbraw/zinc/94/95/14/169949514.db2.gz KGKFNDADSPFRCJ-NYYWCZLTSA-N 0 0 272.731 4.245 50 30 CIEARN C/C(=N\c1cccc(C)c1)c1cc2ccccc2oc1=O ZINC000004268110 169951443 /nfs/dbraw/zinc/95/14/43/169951443.db2.gz ODVAXHQVRYXKRE-CPNJWEJPSA-N 0 0 277.323 4.242 50 30 CIEARN Cc1c2ccccc2n2c1C(=NNc1ccccc1)CC2 ZINC000004363171 169961981 /nfs/dbraw/zinc/96/19/81/169961981.db2.gz JGDSIUQAAXZRGH-CAPFRKAQSA-N 0 0 275.355 4.170 50 30 CIEARN CC(=NN=c1[nH]c2ccccc2s1)c1ccc(C)cc1 ZINC000004474899 169970295 /nfs/dbraw/zinc/97/02/95/169970295.db2.gz YORUQFAJOBESTQ-LDADJPATSA-N 0 0 281.384 4.441 50 30 CIEARN CN1c2ccccc2S/C1=C\C(=O)CCc1ccccc1 ZINC000004482859 169971243 /nfs/dbraw/zinc/97/12/43/169971243.db2.gz YFKHHGZZMSSGFS-AQTBWJFISA-N 0 0 295.407 4.272 50 30 CIEARN COc1ccc2c(c1)CC/C(=C\c1ccc(F)cc1)C2=O ZINC000004709452 170003098 /nfs/dbraw/zinc/00/30/98/170003098.db2.gz IUKMHNGSODTMIV-GXDHUFHOSA-N 0 0 282.314 4.047 50 30 CIEARN Cc1cc(NC=CC(=O)c2ccc(Cl)c(Cl)c2)no1 ZINC000004724410 170006115 /nfs/dbraw/zinc/00/61/15/170006115.db2.gz ZNNZMMAPRUIHJV-PLNGDYQASA-N 0 0 297.141 4.098 50 30 aggregator CIEARN C=CCn1c2ccccc2nc1NCc1ccc(C)cc1 ZINC000004741729 170008953 /nfs/dbraw/zinc/00/89/53/170008953.db2.gz DSFJFMLYDPNHDZ-UHFFFAOYSA-N 0 0 277.371 4.143 50 30 CIEARN CC(C)C/C=C1\CC/C(=C\c2ccc(N(C)C)cc2)C1=O ZINC000004762472 170013463 /nfs/dbraw/zinc/01/34/63/170013463.db2.gz CRURTFNTFPLUJN-IUIJUMGXSA-N 0 0 283.415 4.471 50 30 CIEARN CC1=NN([C@@H](C#N)c2ccc(F)cc2)[C@H](c2ccccc2)C1 ZINC000004783668 170016155 /nfs/dbraw/zinc/01/61/55/170016155.db2.gz VINDNHHXSSRBLW-ROUUACIJSA-N 0 0 293.345 4.213 50 30 CIEARN COc1ccc(Cl)cc1NC(=O)ON=C1CCCCC1 ZINC000004793241 170018386 /nfs/dbraw/zinc/01/83/86/170018386.db2.gz YHCFBJROXHKQCI-UHFFFAOYSA-N 0 0 296.754 4.217 50 30 CIEARN C[C@@H](C#N)Sc1nc2ccccc2n1-c1ccccc1 ZINC000004829492 170025641 /nfs/dbraw/zinc/02/56/41/170025641.db2.gz LSQRCXHWQLETAX-LBPRGKRZSA-N 0 0 279.368 4.030 50 30 CIEARN COc1ccc(C(=O)C=C(C)Nc2cccc(F)c2)cc1 ZINC000004833281 170026063 /nfs/dbraw/zinc/02/60/63/170026063.db2.gz RHLGHYFHHYOXEK-ZRDIBKRKSA-N 0 0 285.318 4.033 50 30 CIEARN CC(C)c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1 ZINC000004838412 170026886 /nfs/dbraw/zinc/02/68/86/170026886.db2.gz WCRDQLQTTLHYNE-UHFFFAOYSA-N 0 0 282.318 4.073 50 30 CIEARN 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C=CCn1c(SCc2ccccc2)nnc1-c1ccco1 ZINC000000533474 519243089 /nfs/dbraw/zinc/24/30/89/519243089.db2.gz YWXWDVYWKZOGCU-UHFFFAOYSA-N 0 0 297.383 4.016 50 30 CIEARN CCCCCCCC(=O)Nc1ccc(N(C)C)cc1 ZINC000008450731 519965094 /nfs/dbraw/zinc/96/50/94/519965094.db2.gz WFQQAPVHDKMNBY-UHFFFAOYSA-N 0 0 262.397 4.052 50 30 CIEARN CCCCCCCCCN1C(=O)c2ccc(F)cc2C1=O ZINC000003188531 520027669 /nfs/dbraw/zinc/02/76/69/520027669.db2.gz PRZPELWUUYCLPD-UHFFFAOYSA-N 0 0 291.366 4.172 50 30 CIEARN CCCCCCCn1c2ccccc2nc1[C@@H](C)O ZINC000050704853 520071568 /nfs/dbraw/zinc/07/15/68/520071568.db2.gz UZNPLHOAJAAIII-CYBMUJFWSA-N 0 0 260.381 4.060 50 30 CIEARN CCOc1ccc(C(=O)C=CNc2ccc(C)cc2F)cc1 ZINC000051318881 520871702 /nfs/dbraw/zinc/87/17/02/520871702.db2.gz LRLGOIJYOIUMOM-ZHACJKMWSA-N 0 0 299.345 4.341 50 30 CIEARN CCOc1cccc(/C=N/c2cccc(SC)c2)c1O ZINC000005286783 521316106 /nfs/dbraw/zinc/31/61/06/521316106.db2.gz RAWWXQIDMIZMEJ-GZTJUZNOSA-N 0 0 287.384 4.263 50 30 CIEARN CCC(CC)[C@@](O)(C#Cc1ccccc1)c1ccccc1 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ZINC000000523549 567942446 /nfs/dbraw/zinc/94/24/46/567942446.db2.gz BITICULAPVWRKE-KRWDZBQOSA-N 0 0 299.414 4.191 50 30 CIEARN N#Cc1nc(-c2ccc(F)cc2)oc1NC1CCCCC1 ZINC000000544749 567942994 /nfs/dbraw/zinc/94/29/94/567942994.db2.gz MZCSFDLDDSHYDO-UHFFFAOYSA-N 0 0 285.322 4.097 50 30 CIEARN O=C(C=CNc1ccccc1O)c1ccc2ccccc2c1 ZINC000104223929 567943499 /nfs/dbraw/zinc/94/34/99/567943499.db2.gz ZEKSASIGDNUASK-VAWYXSNFSA-N 0 0 289.334 4.354 50 30 CIEARN Cc1sc(NC(=O)N[C@@H](C)c2ccccc2)c(C#N)c1C ZINC000024562109 567943531 /nfs/dbraw/zinc/94/35/31/567943531.db2.gz DLDAXDBGDKMFHR-NSHDSACASA-N 0 0 299.399 4.119 50 30 CIEARN CC(C)c1ccc(C(=O)C=CNc2cccc(C#N)c2)cc1 ZINC000051318649 567944186 /nfs/dbraw/zinc/94/41/86/567944186.db2.gz CBBUCBSDZOERKJ-ZHACJKMWSA-N 0 0 290.366 4.490 50 30 CIEARN N#C[C@]1(c2nc3ccccc3[nH]2)C[C@H]1c1ccccc1Cl ZINC000051330266 567944830 /nfs/dbraw/zinc/94/48/30/567944830.db2.gz UBBDDVLLRXIWEE-YVEFUNNKSA-N 0 0 293.757 4.165 50 30 CIEARN Cc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000025666746 567945709 /nfs/dbraw/zinc/94/57/09/567945709.db2.gz JRMZXICDERFSPK-VQHVLOKHSA-N 0 0 281.311 4.108 50 30 CIEARN Cc1ccc(NC=CC(=O)c2cc(C)ccc2C)cc1 ZINC000044844313 567946003 /nfs/dbraw/zinc/94/60/03/567946003.db2.gz YHQUMTAKJNFAPK-ZHACJKMWSA-N 0 0 265.356 4.420 50 30 CIEARN COc1ccccc1NC=CC(=O)c1cc(C)ccc1C ZINC000044844372 567946103 /nfs/dbraw/zinc/94/61/03/567946103.db2.gz UJQHCDZENCCBCL-ZHACJKMWSA-N 0 0 281.355 4.121 50 30 CIEARN N#C[C@H](C(=O)C=Cc1cccc2ccccc12)c1ccccn1 ZINC000049457331 567946754 /nfs/dbraw/zinc/94/67/54/567946754.db2.gz YOFOOQSYQCZHAZ-JYBLJSLWSA-N 0 0 298.345 4.124 50 30 CIEARN C=CCNc1nc(-c2ccc(Cl)cc2)cs1 ZINC000002676597 567947003 /nfs/dbraw/zinc/94/70/03/567947003.db2.gz CFLBYLQUMHJCFH-UHFFFAOYSA-N 0 0 250.754 4.061 50 30 CIEARN C=CCOc1ccccc1CNc1ccccc1C ZINC000002894106 567948572 /nfs/dbraw/zinc/94/85/72/567948572.db2.gz QLUOVWRGTFFWCM-UHFFFAOYSA-N 0 0 253.345 4.172 50 30 CIEARN Fc1ccc(/C=N/c2ccc3ncccc3c2)cc1 ZINC000000484664 567955861 /nfs/dbraw/zinc/95/58/61/567955861.db2.gz MTFCYMKHZZAOIQ-YBFXNURJSA-N 0 0 250.276 4.125 50 30 CIEARN N#Cc1cccc(/N=C/c2ccc(Br)s2)c1 ZINC000000095282 570218512 /nfs/dbraw/zinc/21/85/12/570218512.db2.gz VAFLJSRNVRKKQM-OVCLIPMQSA-N 0 0 291.173 4.133 50 30 CIEARN CCN1c2cc(OC)ccc2O/C1=C/C=N/c1ccccc1 ZINC000003062575 570219276 /nfs/dbraw/zinc/21/92/76/570219276.db2.gz SGHGCSZUPVKCKO-GDAWTGGTSA-N 0 0 294.354 4.158 50 30 CIEARN C[C@](C#N)(Cc1ccccc1)c1ccc(Cl)cc1 ZINC000036108796 570233282 /nfs/dbraw/zinc/23/32/82/570233282.db2.gz NZUCINLJYFEEOO-MRXNPFEDSA-N 0 0 255.748 4.364 50 30 CIEARN C[C@@H](C#N)Sc1nc(-c2cccs2)nc2ccccc21 ZINC000004601645 570237519 /nfs/dbraw/zinc/23/75/19/570237519.db2.gz RYCOVIUSIJEIMR-JTQLQIEISA-N 0 0 297.408 4.362 50 30 CIEARN O=C1c2ccccc2C/C1=C/c1cccc(Cl)c1 ZINC000000084727 570254494 /nfs/dbraw/zinc/25/44/94/570254494.db2.gz KLAHLAAXUZQNTH-JYRVWZFOSA-N 0 0 254.716 4.162 50 30 CIEARN N#CCc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1 ZINC000000358158 570264958 /nfs/dbraw/zinc/26/49/58/570264958.db2.gz WJRORFSLXVSYQH-UHFFFAOYSA-N 0 0 288.375 4.447 50 30 CIEARN C=C(C)[C@H]1CC=C(C)C(=NNC(=O)c2ccc(C)cc2)C1 ZINC000017146231 570274427 /nfs/dbraw/zinc/27/44/27/570274427.db2.gz ZOEVVXCTJDPPRV-INIZCTEOSA-N 0 0 282.387 4.013 50 30 CIEARN Cc1sc(NC(=O)c2ccccc2Cl)c(C#N)c1C ZINC000000788223 570308947 /nfs/dbraw/zinc/30/89/47/570308947.db2.gz ZTNXUYDVTUGPAC-UHFFFAOYSA-N 0 0 290.775 4.142 50 30 CIEARN CCc1ccc(/C=C2/CCc3cc(OC)ccc3C2=O)cc1 ZINC000033502517 570312548 /nfs/dbraw/zinc/31/25/48/570312548.db2.gz RAWQWKAHUOZUFJ-ATVHPVEESA-N 0 0 292.378 4.470 50 30 CIEARN Cc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1Cl ZINC000003117550 570320058 /nfs/dbraw/zinc/32/00/58/570320058.db2.gz CURCSJLUQMLJGL-CYVLTUHYSA-N 0 0 297.741 4.407 50 30 CIEARN Fc1ccccc1C=NNc1ccc(Br)cc1 ZINC000004017776 570330439 /nfs/dbraw/zinc/33/04/39/570330439.db2.gz AOBNMXJHAAPODP-CXUHLZMHSA-N 0 0 293.139 4.034 50 30 CIEARN COc1ccc2ccc(OCc3cccc(C#N)c3)cc2c1 ZINC000012757006 570336586 /nfs/dbraw/zinc/33/65/86/570336586.db2.gz RXTRYKUSIJNFCE-UHFFFAOYSA-N 0 0 289.334 4.299 50 30 CIEARN C=C(CC(C)(C)c1ccc(O)cc1)c1ccc(O)cc1 ZINC000000397930 570342935 /nfs/dbraw/zinc/34/29/35/570342935.db2.gz MZLYLGGRVAFGBY-UHFFFAOYSA-N 0 0 268.356 4.479 50 30 in-vitro CIEARN Cc1cc(-c2ccccc2)c2c(n1)CC(C)(C)CC2=NO ZINC000252589360 570375740 /nfs/dbraw/zinc/37/57/40/570375740.db2.gz AJQPNUIOJXDJJH-UHFFFAOYSA-N 0 0 280.371 4.208 50 30 CIEARN Cc1ccccc1N=C/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000252631995 570376409 /nfs/dbraw/zinc/37/64/09/570376409.db2.gz VNVKHBXBYCACOA-VYHDKECDSA-N 0 0 266.300 4.319 50 30 CIEARN Clc1ccc(C=Nc2ccc(Br)cn2)cc1 ZINC000252641859 570377933 /nfs/dbraw/zinc/37/79/33/570377933.db2.gz ZHBMZUOGCVYGCM-UHFFFAOYSA-N 0 0 295.567 4.248 50 30 CIEARN N#Cc1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 ZINC000000093457 570386506 /nfs/dbraw/zinc/38/65/06/570386506.db2.gz WEYGMQKYVNIHJT-UHFFFAOYSA-N 0 0 290.731 4.271 50 30 CIEARN CSc1ccc(C=NNc2ccc3ccccc3n2)cc1 ZINC000253531702 570387175 /nfs/dbraw/zinc/38/71/75/570387175.db2.gz IDMSLNNTVKEYRN-UHFFFAOYSA-N 0 0 293.395 4.403 50 30 CIEARN N#Cc1cc(C(=O)c2ccccc2)n2ccc3ccccc3c12 ZINC000000338552 570387974 /nfs/dbraw/zinc/38/79/74/570387974.db2.gz GFIVCLWPBANGQF-UHFFFAOYSA-N 0 0 296.329 4.195 50 30 CIEARN CSc1nc(Cl)c(C#N)c(-c2cccc(Cl)c2)n1 ZINC000019651517 570396622 /nfs/dbraw/zinc/39/66/22/570396622.db2.gz VGQOTTOHZKWPEO-UHFFFAOYSA-N 0 0 296.182 4.044 50 30 CIEARN COc1ccc(C(=O)/C=C\c2cc(C)ccc2C)cc1OC ZINC000096766927 230386123 /nfs/dbraw/zinc/38/61/23/230386123.db2.gz HOXHZSYASVNUHY-CLFYSBASSA-N 0 0 296.366 4.217 50 30 CIEARN O=C(/C=C\c1csc([N+](=O)[O-])c1)c1cccc(Cl)c1 ZINC000098008832 230389472 /nfs/dbraw/zinc/38/94/72/230389472.db2.gz WJOBZZBFWDEDSM-PLNGDYQASA-N 0 0 293.731 4.206 50 30 CIEARN COc1ccc(-c2ccc(/C=C/C(=O)c3ccco3)o2)cc1 ZINC000004076154 230368513 /nfs/dbraw/zinc/36/85/13/230368513.db2.gz XOTUUEWJCIDKJP-CSKARUKUSA-N 0 0 294.306 4.444 50 30 CIEARN O=C1c2cc(F)ccc2SC/C1=C/c1cccc(F)c1 ZINC000096765591 185111728 /nfs/dbraw/zinc/11/17/28/185111728.db2.gz CWNBLNSDIQJNAB-WDZFZDKYSA-N 0 0 288.318 4.337 50 30 CIEARN Cc1cc(/C=C2/CCc3ccccc3C2=O)cc(C)c1O ZINC000096766582 185112461 /nfs/dbraw/zinc/11/24/61/185112461.db2.gz DRJLGOJVMUEAMY-WJDWOHSUSA-N 0 0 278.351 4.222 50 30 CIEARN COc1ccc2nc(/C=C\c3ccc(C#N)cc3)sc2c1 ZINC000096792648 185114468 /nfs/dbraw/zinc/11/44/68/185114468.db2.gz GRHUQWZWURZVFP-TWGQIWQCSA-N 0 0 292.363 4.347 50 30 CIEARN CCCCCCC[C@H]1CC(=O)C=C(C)[C@@H]1C(=O)OCC ZINC000096902128 185128437 /nfs/dbraw/zinc/12/84/37/185128437.db2.gz YCUJKPOBGRFMCA-HOCLYGCPSA-N 0 0 280.408 4.062 50 30 CIEARN CC[C@@H](C)c1ccc(NC(=S)NCc2cccnc2)cc1 ZINC000008682715 529429903 /nfs/dbraw/zinc/42/99/03/529429903.db2.gz IFPNYWCLSNACNP-CYBMUJFWSA-N 0 0 299.443 4.493 50 30 CIEARN CC(C)[C@@H]1CC[C@@H](C)/C(=C\c2ccc(N(C)C)cc2)C1=O ZINC000100082928 185704181 /nfs/dbraw/zinc/70/41/81/185704181.db2.gz WOUXIPVDQBXMCH-UUFXGUJGSA-N 0 0 285.431 4.407 50 30 CIEARN O=C1C[C@H](c2ccccc2)CC2=Nc3ccccc3N=CC12 ZINC000100096811 185704848 /nfs/dbraw/zinc/70/48/48/185704848.db2.gz AVZHPRSGDWHVBF-CQSZACIVSA-N 0 0 288.350 4.215 50 30 CIEARN COc1cc(/N=C/c2ccc(F)cc2)c(OC)cc1Cl ZINC000086040468 179222067 /nfs/dbraw/zinc/22/20/67/179222067.db2.gz FNROYMSFJVMEMM-GIJQJNRQSA-N 0 0 293.725 4.247 50 30 CIEARN CCCCC#CC#CC#CCCCCCCCC(=O)OC ZINC000087493002 179435406 /nfs/dbraw/zinc/43/54/06/179435406.db2.gz XFTLWECBXNPDPU-UHFFFAOYSA-N 0 0 286.415 4.091 50 30 CIEARN N#Cc1ccc(NC(=O)c2ccccc2Cl)cc1Cl ZINC000000030304 169509395 /nfs/dbraw/zinc/50/93/95/169509395.db2.gz IQRBWOGNYFEYKS-UHFFFAOYSA-N 0 0 291.137 4.117 50 30 CIEARN Cc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)o1 ZINC000000037108 169512722 /nfs/dbraw/zinc/51/27/22/169512722.db2.gz KZHMWLKTQPBDKG-RQZCQDPDSA-N 0 0 270.357 4.151 50 30 CIEARN COc1ccc(/C=N/c2ccc(Br)cc2)cc1 ZINC000000061149 169522393 /nfs/dbraw/zinc/52/23/93/169522393.db2.gz PFCQHODEXOZPOX-MHWRWJLKSA-N 0 0 290.160 4.208 50 30 CIEARN N#CCc1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000000092404 169533520 /nfs/dbraw/zinc/53/35/20/169533520.db2.gz IMYWPHZDFVUXGJ-UHFFFAOYSA-N 0 0 275.710 4.124 50 30 CIEARN COc1ccc(/C=N/c2ccc(C#N)cc2)c2ccccc12 ZINC000000095364 169534601 /nfs/dbraw/zinc/53/46/01/169534601.db2.gz SLSSDYPRBLDZOI-FYJGNVAPSA-N 0 0 286.334 4.471 50 30 CIEARN N#Cc1ccc(OCc2cccc(C(F)(F)F)c2)cc1 ZINC000000108623 169539050 /nfs/dbraw/zinc/53/90/50/169539050.db2.gz XYSTVRVOZCXCTB-UHFFFAOYSA-N 0 0 277.245 4.156 50 30 CIEARN Cc1ccccc1/C=C1/Sc2ccccc2C1=O ZINC000000161066 169558763 /nfs/dbraw/zinc/55/87/63/169558763.db2.gz DIXZHKWHXDWLHK-XNTDXEJSSA-N 0 0 252.338 4.325 50 30 CIEARN CCOc1ccc(NC2=CC(=O)C[C@@H](c3ccco3)C2)cc1 ZINC000000194350 169570268 /nfs/dbraw/zinc/57/02/68/169570268.db2.gz OIUZPGQBYTWZHJ-ZDUSSCGKSA-N 0 0 297.354 4.121 50 30 CIEARN Cc1cc(C)c(C#N)c(Nc2cccc(C(F)(F)F)c2)n1 ZINC000000198402 169571430 /nfs/dbraw/zinc/57/14/30/169571430.db2.gz QWTKKFHPGHQVIY-UHFFFAOYSA-N 0 0 291.276 4.333 50 30 CIEARN COc1ccc(/C=C2\CC[C@@H](C3CCCC3)C2=O)cc1 ZINC000000247199 169586231 /nfs/dbraw/zinc/58/62/31/169586231.db2.gz QQBUTKKMPKUTTA-VMEIHUARSA-N 0 0 270.372 4.248 50 30 CIEARN COc1ccc(/C=C/C(=O)Sc2ccc(C)cc2)cc1 ZINC000000301950 169602317 /nfs/dbraw/zinc/60/23/17/169602317.db2.gz IFYPCCIWGIPICI-KPKJPENVSA-N 0 0 284.380 4.336 50 30 CIEARN COc1ccc2ccccc2c1/C=N/c1ccc(O)cc1 ZINC000000297725 169600799 /nfs/dbraw/zinc/60/07/99/169600799.db2.gz IYXFSAQHSMGCGO-XDHOZWIPSA-N 0 0 277.323 4.305 50 30 CIEARN Cc1ccc(C(=O)O/N=C2\C[C@@H]3CC[C@@]2(C)C3(C)C)cc1 ZINC000000358131 169616278 /nfs/dbraw/zinc/61/62/78/169616278.db2.gz NXAITCVPAUWQJG-POJSKFFVSA-N 0 0 285.387 4.354 50 30 CIEARN CCC[C@@H]1CCc2c(C#N)c(NC(=O)OCC)sc2C1 ZINC000000371932 169621055 /nfs/dbraw/zinc/62/10/55/169621055.db2.gz WHEFQRIANOUFIG-SNVBAGLBSA-N 0 0 292.404 4.093 50 30 CIEARN C=C(C1CC1)N(C(=O)c1ccc(F)cc1)c1ccccc1 ZINC000000392705 169628255 /nfs/dbraw/zinc/62/82/55/169628255.db2.gz SJGKNSLRVZUCFT-UHFFFAOYSA-N 0 0 281.330 4.396 50 30 CIEARN Cc1cccc(NC=CC(=O)C(C)(C)C)c1Cl ZINC000000463564 169647061 /nfs/dbraw/zinc/64/70/61/169647061.db2.gz GUROIEAQOYHEOV-CMDGGOBGSA-N 0 0 251.757 4.189 50 30 CIEARN CC(C)(C#N)[C@@H](OC(=O)c1ccccc1)c1ccccc1 ZINC000000501261 169657601 /nfs/dbraw/zinc/65/76/01/169657601.db2.gz BNJQVPUJEJITJL-INIZCTEOSA-N 0 0 279.339 4.134 50 30 CIEARN C[C@@H]1CCCc2sc(NC(=O)c3ccccc3)c(C#N)c21 ZINC000000507971 169658943 /nfs/dbraw/zinc/65/89/43/169658943.db2.gz VHLBUYMJJTUEMR-LLVKDONJSA-N 0 0 296.395 4.312 50 30 CIEARN CCCCCCCCCCCC1N=NC(=S)N1 ZINC000002306680 260008986 /nfs/dbraw/zinc/00/89/86/260008986.db2.gz CGWFNPDDDJTNOK-UHFFFAOYSA-N 0 0 255.431 4.167 50 30 CIEARN CC1=C(C)C[C@](C#N)(C(F)(F)F)[C@](C#N)(C(F)(F)F)C1 ZINC000075260455 256702943 /nfs/dbraw/zinc/70/29/43/256702943.db2.gz SFGPPXMQDSSDRM-AOOOYVTPSA-N 0 0 296.214 4.261 50 30 CIEARN Cc1cc(C)c(C)c(OCCCCCCS)c1 ZINC000003876729 256776663 /nfs/dbraw/zinc/77/66/63/256776663.db2.gz JHKZXTMLMRIMJU-UHFFFAOYSA-N 0 0 252.423 4.481 50 30 CIEARN CCOc1ccc(/C=N/c2cc(C)ccc2C)cc1 ZINC000000587491 169673331 /nfs/dbraw/zinc/67/33/31/169673331.db2.gz JWIAZCXBIWUWQB-LDADJPATSA-N 0 0 253.345 4.453 50 30 CIEARN Cc1cccc(CSc2nc3c(cc2C#N)CCC3)c1 ZINC000000968920 169683108 /nfs/dbraw/zinc/68/31/08/169683108.db2.gz BDVITLAXEORYNX-UHFFFAOYSA-N 0 0 280.396 4.043 50 30 CIEARN N#C[C@H]1C=Cc2ccccc2[C@@H]1C(=O)C=Cc1ccccc1 ZINC000000977106 169684018 /nfs/dbraw/zinc/68/40/18/169684018.db2.gz DTXPWFHCBJNIKB-GFAXEHQMSA-N 0 0 285.346 4.219 50 30 CIEARN Cn1nc(-c2ccccc2)c(C#N)c1Sc1ccccc1 ZINC000001387617 169698495 /nfs/dbraw/zinc/69/84/95/169698495.db2.gz JLLJSGKLOUWOBK-UHFFFAOYSA-N 0 0 291.379 4.110 50 30 CIEARN COc1ccnc(Nc2cc(Cl)cc(Cl)c2)c1C#N ZINC000001387767 169698697 /nfs/dbraw/zinc/69/86/97/169698697.db2.gz GDPXDBMCRDLMJG-UHFFFAOYSA-N 0 0 294.141 4.012 50 30 CIEARN O=C(O/N=C1\CCCc2ccccc21)c1cccc(Cl)c1 ZINC000001396236 169700899 /nfs/dbraw/zinc/70/08/99/169700899.db2.gz LAMHKUBSEMGAIF-KNTRCKAVSA-N 0 0 299.757 4.237 50 30 CIEARN N#C[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000001397562 169701253 /nfs/dbraw/zinc/70/12/53/169701253.db2.gz MLVQTZJXXMILIV-CQSZACIVSA-N 0 0 269.731 4.220 50 30 CIEARN C/C(=N\OC(C)C)c1sc2nc3ccccc3n2c1C ZINC000001398743 169701507 /nfs/dbraw/zinc/70/15/07/169701507.db2.gz LAXQFHOHQCUXBY-LICLKQGHSA-N 0 0 287.388 4.006 50 30 CIEARN CCCCCCCCOc1ccc(N(C)C(N)=S)cc1 ZINC000001606130 169723708 /nfs/dbraw/zinc/72/37/08/169723708.db2.gz ATBAJWHXPPLZNK-UHFFFAOYSA-N 0 0 294.464 4.106 50 30 CIEARN N#Cc1cccc(/C=C\C(=O)C23CC4CC(CC(C4)C2)C3)c1 ZINC000222054601 130787493 /nfs/dbraw/zinc/78/74/93/130787493.db2.gz LJDDBDHZEKJUJZ-PLNGDYQASA-N 0 0 291.394 4.357 50 30 CIEARN C=C(C)CON=C(c1ccccc1)c1ccccc1 ZINC000001697516 169744548 /nfs/dbraw/zinc/74/45/48/169744548.db2.gz OQSITXOGJNUQEO-UHFFFAOYSA-N 0 0 251.329 4.032 50 30 CIEARN COc1ccc(CC=CN=Nc2ccc(C)cc2)cc1 ZINC000002546336 169806627 /nfs/dbraw/zinc/80/66/27/169806627.db2.gz BCOVMBOYHRVGTC-FLXMTRENSA-N 0 0 266.344 4.115 50 30 CIEARN CC(=CC(=O)c1ccc(C)cc1)Nc1ccccc1 ZINC000002993421 169848206 /nfs/dbraw/zinc/84/82/06/169848206.db2.gz RLOWCVNQLJYDSL-WYMLVPIESA-N 0 0 251.329 4.194 50 30 CIEARN CSc1sc(=S)sc1SCCC#N ZINC000004185700 169942198 /nfs/dbraw/zinc/94/21/98/169942198.db2.gz PAYMBFHSLAITNH-UHFFFAOYSA-N 0 0 265.475 4.267 50 30 CIEARN Cc1ccc(C)c(C(=O)/C=C/c2cccc(F)c2)c1 ZINC000004317046 169956854 /nfs/dbraw/zinc/95/68/54/169956854.db2.gz FUDNAYOICGHTBT-CMDGGOBGSA-N 0 0 254.304 4.339 50 30 CIEARN C[C@H]1C[C@H](/N=C/c2ccc([N+](=O)[O-])s2)CC(C)(C)C1 ZINC000004377393 169963093 /nfs/dbraw/zinc/96/30/93/169963093.db2.gz NHZDQPALARMRCB-BVLLQVSASA-N 0 0 280.393 4.290 50 30 CIEARN Cc1ccc(C(=O)O/N=C2\C[C@H]3CC[C@]2(C)C3(C)C)cc1 ZINC000004505772 169975083 /nfs/dbraw/zinc/97/50/83/169975083.db2.gz NXAITCVPAUWQJG-NTSHNEJPSA-N 0 0 285.387 4.354 50 30 CIEARN O=C(/C=C\c1cccc(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000004582720 169987015 /nfs/dbraw/zinc/98/70/15/169987015.db2.gz HNIRTLPJDDPNFR-WTKPLQERSA-N 0 0 287.702 4.144 50 30 CIEARN 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CIEARN Cc1sc(NC(=O)c2ccc(Cl)cc2)c(C#N)c1C ZINC000000557858 567106646 /nfs/dbraw/zinc/10/66/46/567106646.db2.gz GKGGUIHPBGRVOT-UHFFFAOYSA-N 0 0 290.775 4.142 50 30 CIEARN N#Cc1ccccc1CC(=O)c1ccccc1C(F)(F)F ZINC000002393056 567111905 /nfs/dbraw/zinc/11/19/05/567111905.db2.gz MFZDCVQWJXWBJL-UHFFFAOYSA-N 0 0 289.256 4.002 50 30 CIEARN Cc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=S)[nH]2)c1 ZINC000068590652 567114615 /nfs/dbraw/zinc/11/46/15/567114615.db2.gz UZCDJVMVAXKOOB-UHFFFAOYSA-N 0 0 294.301 4.236 50 30 CIEARN C[C@H](Nc1cccc(C#N)c1)c1cccc(OC(F)F)c1 ZINC000020090137 567116944 /nfs/dbraw/zinc/11/69/44/567116944.db2.gz VJIQVLSMDVGQQU-NSHDSACASA-N 0 0 288.297 4.333 50 30 CIEARN CSc1ccccc1CCC(=O)c1ccc(C#N)cc1 ZINC000002516601 567121171 /nfs/dbraw/zinc/12/11/71/567121171.db2.gz YFWMEYWHTLUEAM-UHFFFAOYSA-N 0 0 281.380 4.096 50 30 CIEARN CCc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccccc1 ZINC000019832448 567122120 /nfs/dbraw/zinc/12/21/20/567122120.db2.gz IUSVQQNIYFXILW-UHFFFAOYSA-N 0 0 299.377 4.432 50 30 CIEARN CCCCc1nc(N)c(C#N)c(-c2ccco2)c1CCC ZINC000019805971 567122143 /nfs/dbraw/zinc/12/21/43/567122143.db2.gz ODUTVJJQPXCZDR-UHFFFAOYSA-N 0 0 283.375 4.091 50 30 aggregator CIEARN CN(C)c1cccc(-c2ccc3c(C#N)cccc3c2N)c1 ZINC000095100024 567129349 /nfs/dbraw/zinc/12/93/49/567129349.db2.gz XGQKLDDHNLZJRK-UHFFFAOYSA-N 0 0 287.366 4.027 50 30 CIEARN CC(C)c1nnc(CSc2ccc(C#N)cc2Cl)o1 ZINC000095437152 567134663 /nfs/dbraw/zinc/13/46/63/567134663.db2.gz SGDZFAITXHCVRL-UHFFFAOYSA-N 0 0 293.779 4.010 50 30 CIEARN C=CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095631380 567135650 /nfs/dbraw/zinc/13/56/50/567135650.db2.gz XUCDULLDZOZAAA-UHFFFAOYSA-N 0 0 254.173 4.453 50 30 CIEARN N#Cc1cccc(C(=O)CCc2cc(F)cc(Cl)c2)c1 ZINC000002517739 567146102 /nfs/dbraw/zinc/14/61/02/567146102.db2.gz GUUBEFBRCSMWRI-UHFFFAOYSA-N 0 0 287.721 4.166 50 30 CIEARN Cc1nc(-c2cc(F)cc3cccnc32)c(C#N)c(C)c1C ZINC000216267889 567154723 /nfs/dbraw/zinc/15/47/23/567154723.db2.gz DSQHAWYWVPZXDV-UHFFFAOYSA-N 0 0 291.329 4.233 50 30 CIEARN 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Oc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1O ZINC000000046050 567816842 /nfs/dbraw/zinc/81/68/42/567816842.db2.gz HFQBYKCWNUQDAX-FRKPEAEDSA-N 0 0 282.126 4.155 50 30 CIEARN N#Cc1ccccc1/N=C/c1ccc(Br)s1 ZINC000000046289 567816881 /nfs/dbraw/zinc/81/68/81/567816881.db2.gz JKFBVDHAXVLVRZ-OVCLIPMQSA-N 0 0 291.173 4.133 50 30 CIEARN Cc1ccc(C(=O)C[C@H](c2ccccc2)C(C#N)C#N)cc1 ZINC000000051693 567817081 /nfs/dbraw/zinc/81/70/81/567817081.db2.gz SZRLNEYBTZVYLT-GOSISDBHSA-N 0 0 288.350 4.015 50 30 CIEARN Cc1oc(/N=C/c2cccc(Cl)c2)c(C#N)c1C ZINC000000062217 567817441 /nfs/dbraw/zinc/81/74/41/567817441.db2.gz KWJOQCNMGFTHAN-CAOOACKPSA-N 0 0 258.708 4.172 50 30 CIEARN Cc1ccc([N+](=O)[O-])cc1/N=C/c1c[nH]c2ccccc12 ZINC000000062768 567817481 /nfs/dbraw/zinc/81/74/81/567817481.db2.gz IGEMHBGBZMCGBH-VCHYOVAHSA-N 0 0 279.299 4.135 50 30 CIEARN Cc1ccc(C)c(/N=C/c2ccc([N+](=O)[O-])s2)c1 ZINC000000065929 567817706 /nfs/dbraw/zinc/81/77/06/567817706.db2.gz OGBLXSUDVCQVLP-RIYZIHGNSA-N 0 0 260.318 4.024 50 30 CIEARN 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