smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC(C#N)CC(=O)c1ccc(Br)cc1 ZINC000011887966 371933450 /nfs/dbraw/zinc/93/34/50/371933450.db2.gz DJIYFSBMBTYKTJ-UHFFFAOYSA-N 0 2 263.094 2.685 40 30 CFEBLN N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccs1 ZINC000020638121 372239375 /nfs/dbraw/zinc/23/93/75/372239375.db2.gz PHHDETKFLNKIQW-RNCFNFMXSA-N 0 2 294.339 2.779 40 30 CFEBLN O=[N+]([O-])c1cc(/C=N\c2ccccc2O)ccc1O ZINC000408905074 380950397 /nfs/dbraw/zinc/95/03/97/380950397.db2.gz SRZZEWICHWPLIE-ZSOIEALJSA-N 0 2 258.233 2.757 40 30 CFEBLN O=C1C(Cl)=C(Cl)C2[C@H]1[C@H]1C=C(Cl)[C@]2(Cl)C1=O ZINC000036370629 393523628 /nfs/dbraw/zinc/52/36/28/393523628.db2.gz RDFNEVSQEPGJFK-CFHHKUALSA-N 0 2 297.952 2.804 40 30 CFEBLN O=[N+]([O-])c1cccc(/C=N\c2cccc(O)c2)c1O ZINC000083331463 393743304 /nfs/dbraw/zinc/74/33/04/393743304.db2.gz PWOWNBMFWIKADH-ZSOIEALJSA-N 0 2 258.233 2.757 40 30 CFEBLN CC(C)c1[nH]c(=O)nc(-c2cccc(F)c2)c1C#N ZINC000257198339 348305950 /nfs/dbraw/zinc/30/59/50/348305950.db2.gz ZLRXNHASKCKKOQ-UHFFFAOYSA-N 0 2 257.268 2.983 40 30 CFEBLN COc1ccc(C(O)=CC(=O)c2ccncc2)cc1 ZINC000103713018 540378509 /nfs/dbraw/zinc/37/85/09/540378509.db2.gz FQLRIKVWMMUKNQ-GDNBJRDFSA-N 0 2 255.273 2.872 40 30 CFEBLN O=[N+]([O-])c1cccc(/N=C\c2cccc([N+](=O)[O-])c2O)c1 ZINC000103287549 375727350 /nfs/dbraw/zinc/72/73/50/375727350.db2.gz NRFOSFBTPOSIJT-ZSOIEALJSA-N 0 2 287.231 2.959 40 30 CFEBLN O=[N+]([O-])c1cc(/C=N\c2cccc(O)c2)ccc1O ZINC000408965330 380951374 /nfs/dbraw/zinc/95/13/74/380951374.db2.gz VVAWHUQDRBGTSS-ZSOIEALJSA-N 0 2 258.233 2.757 40 30 CFEBLN O=C(c1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O ZINC000000358885 371594812 /nfs/dbraw/zinc/59/48/12/371594812.db2.gz PWKVTTYAAUTDHI-MRXNPFEDSA-N 0 2 292.290 2.653 40 30 CFEBLN Cn1c2ccccc2nc1/N=C\c1cccc([N+](=O)[O-])c1O ZINC000013226911 372019721 /nfs/dbraw/zinc/01/97/21/372019721.db2.gz DVYUKEJIVMEQHL-SXGWCWSVSA-N 0 2 296.286 2.938 40 30 CFEBLN COc1ccc(C(O)=CC(=O)c2ccccn2)cc1 ZINC000103713048 540378800 /nfs/dbraw/zinc/37/88/00/540378800.db2.gz IZQRBODDNGHZPF-GDNBJRDFSA-N 0 2 255.273 2.872 40 30 CFEBLN O=C([O-])c1csc(N[NH2+]C2=CC(=O)c3ccccc32)n1 ZINC000025173336 372292602 /nfs/dbraw/zinc/29/26/02/372292602.db2.gz HYSLRTNPVZGCMT-OQLLNIDSSA-N 0 2 287.300 2.570 40 30 CFEBLN COc1cc(/C=N/O)c2c(c1Br)CCCO2 ZINC000016778438 393481177 /nfs/dbraw/zinc/48/11/77/393481177.db2.gz FCWUJGHMYZTHAA-AWNIVKPZSA-N 0 2 286.125 2.591 40 30 CFEBLN COc1cccc(NC=C2C(=O)Oc3ccccc3C2=O)c1 ZINC000100561128 375625016 /nfs/dbraw/zinc/62/50/16/375625016.db2.gz MYGAMBRYWGIKDK-GXDHUFHOSA-N 0 2 295.294 2.793 40 30 CFEBLN O=[N+]([O-])c1cc(/C=N\c2ccc3c(c2)OCO3)ccc1O ZINC000408962616 380950887 /nfs/dbraw/zinc/95/08/87/380950887.db2.gz IJEWZDJYCKHQME-CHHVJCJISA-N 0 2 286.243 2.780 40 30 CFEBLN Cc1ccc(C(=O)Cc2cc(C#N)c(C#N)cc2O)cc1 ZINC000078547639 177353053 /nfs/dbraw/zinc/35/30/53/177353053.db2.gz DUUDYYUGLCNUMG-UHFFFAOYSA-N 0 2 276.295 2.869 40 30 CFEBLN ON=Cc1cc(Br)cc(Br)c1O ZINC000254737639 304833070 /nfs/dbraw/zinc/83/30/70/304833070.db2.gz LRNICNSWROUZCF-UHFFFAOYSA-N 0 2 294.930 2.725 40 30 CFEBLN CCC[C@](C)(OC)C(=O)Nc1ccc(OC)c(C#N)c1 ZINC000225796776 189765228 /nfs/dbraw/zinc/76/52/28/189765228.db2.gz HZKMVGHADKPBTO-HNNXBMFYSA-N 0 2 276.336 2.711 40 30 CFEBLN CCCc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCC#N ZINC000014607970 372070231 /nfs/dbraw/zinc/07/02/31/372070231.db2.gz YAZFXCIDHRAMHW-UHFFFAOYSA-N 0 2 295.346 2.863 40 30 CFEBLN O=C(c1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O ZINC000100365026 375619266 /nfs/dbraw/zinc/61/92/66/375619266.db2.gz PWKVTTYAAUTDHI-INIZCTEOSA-N 0 2 292.290 2.653 40 30 CFEBLN CCOc1cc(Cl)c(Cl)c(/C=N/O)c1O ZINC000216783895 382784864 /nfs/dbraw/zinc/78/48/64/382784864.db2.gz HMXZEPJWXKYXLB-UUILKARUSA-N 0 2 250.081 2.906 40 30 CFEBLN CCOC(=O)c1c(C)oc2c1C(=O)/C(=N\O)c1ccccc1-2 ZINC000100501073 393845160 /nfs/dbraw/zinc/84/51/60/393845160.db2.gz WSJJWPDMAHUZIS-LGMDPLHJSA-N 0 2 299.282 2.806 40 30 CFEBLN O=C(Nc1ccccc1)[C@@]12C[C@@H]1C(=NO)c1ccccc1O2 ZINC000299888327 263255121 /nfs/dbraw/zinc/25/51/21/263255121.db2.gz FPXPIEZPAXSELW-CXAGYDPISA-N 0 2 294.310 2.655 40 30 CFEBLN CC/N=C(\C)c1c(O)c2ccccc2n(CC)c1=O ZINC000101156812 375633648 /nfs/dbraw/zinc/63/36/48/375633648.db2.gz YYVXCEAOVFQKCG-MHWRWJLKSA-N 0 2 258.321 2.556 40 30 CFEBLN O=[N+]([O-])c1cc(/C=N/c2ccc(O)cc2)ccc1O ZINC000408965746 380951658 /nfs/dbraw/zinc/95/16/58/380951658.db2.gz XMYOLWVJZBCUKK-RIYZIHGNSA-N 0 2 258.233 2.757 40 30 CFEBLN C[C@H](/C(=N/O)c1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000017141890 372129761 /nfs/dbraw/zinc/12/97/61/372129761.db2.gz OQRWHCYNZKHNHQ-FOTIKMNESA-N 0 2 294.310 2.550 40 30 CFEBLN N=c1[nH]nc(-c2cccc(/N=C/c3ccco3)c2)s1 ZINC000408718469 380947852 /nfs/dbraw/zinc/94/78/52/380947852.db2.gz ZIHBWMPTRCPSQA-OVCLIPMQSA-N 0 2 270.317 2.961 40 30 CFEBLN O=C(C=Cc1c(=O)[nH]c2ncccc2c1O)c1ccccc1 ZINC000006382997 170196670 /nfs/dbraw/zinc/19/66/70/170196670.db2.gz SGZFWUNIXGFYHK-CMDGGOBGSA-N 0 2 292.294 2.525 40 30 CFEBLN Cc1cc(N=CC2C(=O)N(c3ccccc3)N=C2C)no1 ZINC000006826198 170247036 /nfs/dbraw/zinc/24/70/36/170247036.db2.gz IXUNGWYMJJBWFV-CXUHLZMHSA-N 0 2 282.303 2.933 40 30 CFEBLN ON=Cc1cc(Br)c(Br)o1 ZINC000252440487 334380011 /nfs/dbraw/zinc/38/00/11/334380011.db2.gz MRHRSWWMJUYJRQ-UHFFFAOYSA-N 0 2 268.892 2.613 40 30 CFEBLN O=C(Nc1ccccc1)[C@]12C[C@H]1C(=NO)c1ccccc1O2 ZINC000299888329 263255062 /nfs/dbraw/zinc/25/50/62/263255062.db2.gz FPXPIEZPAXSELW-GUYCJALGSA-N 0 2 294.310 2.655 40 30 CFEBLN O=C1c2ccccc2-c2ccc([N+](=O)[O-])cc2/C1=N\O ZINC000102890600 275031303 /nfs/dbraw/zinc/03/13/03/275031303.db2.gz TUEQZRCRIQYWSK-FYWRMAATSA-N 0 2 268.228 2.636 40 30 CFEBLN CCCC/N=C/c1c(O)c2ccccc2n(CC)c1=O ZINC000100177134 375614368 /nfs/dbraw/zinc/61/43/68/375614368.db2.gz RIICENBWXTVOOH-GZTJUZNOSA-N 0 2 272.348 2.946 40 30 CFEBLN O=[N+]([O-])c1cccc(/N=C\c2cc([N+](=O)[O-])ccc2O)c1 ZINC000095938570 185035405 /nfs/dbraw/zinc/03/54/05/185035405.db2.gz FGXDZXGCBPLPOT-ZSOIEALJSA-N 0 2 287.231 2.959 40 30 CFEBLN O=[N+]([O-])c1ccc(O)c(/C=N\c2ccc3c(c2)OCO3)c1 ZINC000013126357 372017318 /nfs/dbraw/zinc/01/73/18/372017318.db2.gz MSRJULONYPRVFP-CHHVJCJISA-N 0 2 286.243 2.780 40 30 CFEBLN CO/[NH+]=C(/C(=O)[O-])c1csc(/N=C/c2ccco2)c1 ZINC000000097142 169534760 /nfs/dbraw/zinc/53/47/60/169534760.db2.gz HMSAUOOCXSOYIU-IRBLODBNSA-N 0 2 278.289 2.527 40 30 CFEBLN COC(=O)NC(=O)c1ccccc1N=C1CCCC1 ZINC000013999049 372056334 /nfs/dbraw/zinc/05/63/34/372056334.db2.gz BQMWFZMODAGDBZ-UHFFFAOYSA-N 0 2 260.293 2.829 40 30 CFEBLN N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccs1 ZINC000020638114 372239258 /nfs/dbraw/zinc/23/92/58/372239258.db2.gz PHHDETKFLNKIQW-ZANVPECISA-N 0 2 294.339 2.779 40 30 CFEBLN Cn1c2ccccc2nc1/N=C/c1cccc([N+](=O)[O-])c1O ZINC000101132335 375633895 /nfs/dbraw/zinc/63/38/95/375633895.db2.gz DVYUKEJIVMEQHL-CXUHLZMHSA-N 0 2 296.286 2.938 40 30 CFEBLN O=[N+]([O-])c1cccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000408965195 380951734 /nfs/dbraw/zinc/95/17/34/380951734.db2.gz ULZQTPOUFSKNBB-ZSOIEALJSA-N 0 2 287.231 2.959 40 30 CFEBLN O/N=C\c1cccc(Oc2nc(Cl)ncc2F)c1 ZINC000409064902 380952672 /nfs/dbraw/zinc/95/26/72/380952672.db2.gz QTRWYDWBNZEHQM-WCSRMQSCSA-N 0 2 267.647 2.870 40 30 CFEBLN N#Cc1ccc(NS(=O)(=O)c2ccc(F)s2)cc1 ZINC000225386744 382814918 /nfs/dbraw/zinc/81/49/18/382814918.db2.gz FIZQNLFPBLPJQS-UHFFFAOYSA-N 0 2 282.321 2.560 40 30 CFEBLN O=[N+]([O-])c1ccc(O)c(/C=N\c2cccc(O)c2)c1 ZINC000083331469 393742939 /nfs/dbraw/zinc/74/29/39/393742939.db2.gz UXUOJZYQLWPXPR-ZSOIEALJSA-N 0 2 258.233 2.757 40 30 CFEBLN C/C(=N\O)c1c2sc(=O)oc2c2ccccc2c1O ZINC000016137229 277731921 /nfs/dbraw/zinc/73/19/21/277731921.db2.gz FCEPLMQWSDDYRG-MKMNVTDBSA-N 0 2 275.285 2.912 40 30 CFEBLN O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/O)c1O ZINC000030714776 372398039 /nfs/dbraw/zinc/39/80/39/372398039.db2.gz JPHIFASRHWHUGW-OQLLNIDSSA-N 0 2 272.260 2.699 40 30 CFEBLN N=c1[nH]nc(-c2cccc(/N=C/c3ccncc3)c2)s1 ZINC000408718291 260028010 /nfs/dbraw/zinc/02/80/10/260028010.db2.gz HNSHDWGJMQLDHN-RQZCQDPDSA-N 0 2 281.344 2.763 40 30 CFEBLN CCn1nc(C)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1C ZINC000005557315 346211904 /nfs/dbraw/zinc/21/19/04/346211904.db2.gz MIBGJHLSTYPBDA-OVCLIPMQSA-N 0 2 288.307 2.884 40 30 CFEBLN CCOc1ccc(NC(=O)C(C)(C)OCC)c(C#N)c1 ZINC000225814171 189765141 /nfs/dbraw/zinc/76/51/41/189765141.db2.gz XETJFWUXLFZPFE-UHFFFAOYSA-N 0 2 276.336 2.711 40 30 CFEBLN O=[N+]([O-])c1ccc(O)c(/C=N\c2nc3ccccc3[nH]2)c1 ZINC000036166807 372564211 /nfs/dbraw/zinc/56/42/11/372564211.db2.gz ZCLFUISNDXTDOR-NVNXTCNLSA-N 0 2 282.259 2.927 40 30 CFEBLN COc1ccc(C(=O)Cc2cc(C#N)c(C#N)cc2O)cc1 ZINC000066087413 373912597 /nfs/dbraw/zinc/91/25/97/373912597.db2.gz NJKUZVSRRQVOEM-UHFFFAOYSA-N 0 2 292.294 2.570 40 30 CFEBLN O=[N+]([O-])c1cccc(/C=N/c2ccc(O)cc2)c1O ZINC000409103277 261137249 /nfs/dbraw/zinc/13/72/49/261137249.db2.gz VSYIDBXDLCTZFP-RIYZIHGNSA-N 0 2 258.233 2.757 40 30 CFEBLN CCCCCCCCCC[C@@H]([NH3+])[P@@](=O)([O-])O ZINC000001720868 371702227 /nfs/dbraw/zinc/70/22/27/371702227.db2.gz DFXYEKJCPVOHIO-NSHDSACASA-N 0 2 251.307 2.980 40 30 CFEBLN CCCCCCCCCC[C@@H]([NH3+])[P@](=O)([O-])O ZINC000001720868 371702232 /nfs/dbraw/zinc/70/22/32/371702232.db2.gz DFXYEKJCPVOHIO-NSHDSACASA-N 0 2 251.307 2.980 40 30 CFEBLN Cc1cccc2c1N(CCc1ccccc1)C(=O)/C2=N\O ZINC000100897580 375629672 /nfs/dbraw/zinc/62/96/72/375629672.db2.gz ZEXATKRLZHYNMS-SDXDJHTJSA-N 0 2 280.327 2.763 40 30 CFEBLN Cc1cc(/C=[NH+]/Cc2ccc(C(=O)[O-])cc2)c(C)n1C ZINC000408767198 380947985 /nfs/dbraw/zinc/94/79/85/380947985.db2.gz JUYBTQVVIIGEPZ-LICLKQGHSA-N 0 2 270.332 2.959 40 30 CFEBLN C=CCOc1sc(C(=O)OC)c(O)c1Br ZINC000096511004 393835996 /nfs/dbraw/zinc/83/59/96/393835996.db2.gz BBDFFXAULUZHKS-UHFFFAOYSA-N 0 2 293.138 2.568 40 30 CFEBLN COc1ccc(OC)c(/C(=N/O)c2cccs2)c1 ZINC000005916181 170155080 /nfs/dbraw/zinc/15/50/80/170155080.db2.gz GOGABPPMBGDZDD-YPKPFQOOSA-N 0 2 263.318 2.992 40 30 CFEBLN O=[N+]([O-])c1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000083328262 304802042 /nfs/dbraw/zinc/80/20/42/304802042.db2.gz HCJNPFBSKRVERC-ZSOIEALJSA-N 0 2 287.231 2.959 40 30 CFEBLN O=C(Nc1ccccc1)[C@]12C=C1C(=NO)c1ccccc1O2 ZINC000604938311 351230776 /nfs/dbraw/zinc/23/07/76/351230776.db2.gz JEVOHVSEDXBGND-KRWDZBQOSA-N 0 2 292.294 2.575 40 30 CFEBLN O=[N+]([O-])c1ccc(O)c(/C=N\c2ccccc2O)c1 ZINC000033849787 372500647 /nfs/dbraw/zinc/50/06/47/372500647.db2.gz IVLAJZAWUQXYSU-ZSOIEALJSA-N 0 2 258.233 2.757 40 30 CFEBLN CC(C)(C)c1[nH]c(=O)c(Br)cc1C#N ZINC000096510627 393834558 /nfs/dbraw/zinc/83/45/58/393834558.db2.gz RWVBMVSLENBLGJ-UHFFFAOYSA-N 0 2 255.115 2.719 40 30 CFEBLN CCC/N=C/c1c(O)c2ccccc2n(CC)c1=O ZINC000100182206 375615874 /nfs/dbraw/zinc/61/58/74/375615874.db2.gz TZMADPBJWMOQBO-MHWRWJLKSA-N 0 2 258.321 2.556 40 30 CFEBLN CCCC/N=C(\C)c1c(O)c2ccccc2n(C)c1=O ZINC000100362693 375619735 /nfs/dbraw/zinc/61/97/35/375619735.db2.gz WBEJYHDMVVRSLZ-GZTJUZNOSA-N 0 2 272.348 2.853 40 30 CFEBLN O=C1Oc2ccccc2C(=O)C1=CNc1cccc(F)c1 ZINC000101502117 375635775 /nfs/dbraw/zinc/63/57/75/375635775.db2.gz LHSKJILKUUVNPV-UKTHLTGXSA-N 0 2 283.258 2.923 40 30 CFEBLN O=[N+]([O-])c1cccc(/C=N\c2ccc3c(c2)OCO3)c1O ZINC000409071505 380953348 /nfs/dbraw/zinc/95/33/48/380953348.db2.gz PCSASUYTNMJQFC-CHHVJCJISA-N 0 2 286.243 2.780 40 30 CFEBLN CCNC(=S)N/N=C/c1cc(Cl)c(O)c(Cl)c1 ZINC000058822351 285581649 /nfs/dbraw/zinc/58/16/49/285581649.db2.gz HIPJYFOLUGCNKZ-LHHJGKSTSA-N 0 2 292.191 2.517 40 30 CFEBLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1CC#N ZINC000014607818 372071331 /nfs/dbraw/zinc/07/13/31/372071331.db2.gz FOLQYJDLUHYPGV-UHFFFAOYSA-N 0 2 270.317 2.562 40 30 CFEBLN CCCCCCCCCC[C@H]([NH3+])[P@@](=O)([O-])O ZINC000100301955 375618179 /nfs/dbraw/zinc/61/81/79/375618179.db2.gz DFXYEKJCPVOHIO-LLVKDONJSA-N 0 2 251.307 2.980 40 30 CFEBLN CCCCCCCCCC[C@H]([NH3+])[P@](=O)([O-])O ZINC000100301955 375618183 /nfs/dbraw/zinc/61/81/83/375618183.db2.gz DFXYEKJCPVOHIO-LLVKDONJSA-N 0 2 251.307 2.980 40 30 CFEBLN O=[N+]([O-])c1cccc(/C=N\c2ccccc2O)c1O ZINC000103287234 375728185 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