smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@@H](C(=O)NNc1cccc(C(=O)[O-])c1F)n1cc[nH+]c1 ZINC001591119979 991791328 /nfs/dbraw/zinc/79/13/28/991791328.db2.gz JRYFSTJVOCDROQ-ZDUSSCGKSA-N 0 2 334.351 2.451 20 50 EEGDLN Cc1scc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1C ZINC000826349934 608321961 /nfs/dbraw/zinc/32/19/61/608321961.db2.gz ABYNPMWSFMUPCH-UHFFFAOYSA-N 0 2 349.807 2.350 20 50 EEGDLN Cc1cccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1C ZINC000826296429 608576011 /nfs/dbraw/zinc/57/60/11/608576011.db2.gz WFGNAMJVDQIDKV-UHFFFAOYSA-N 0 2 343.778 2.289 20 50 EEGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)C1CCCCCC1 ZINC000826445071 608578962 /nfs/dbraw/zinc/57/89/62/608578962.db2.gz FYSPGOKCERHLFV-UHFFFAOYSA-N 0 2 335.799 2.329 20 50 EEGDLN Cc1ccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1C ZINC000826281810 608577147 /nfs/dbraw/zinc/57/71/47/608577147.db2.gz KXHDOOFZPKCEOZ-UHFFFAOYSA-N 0 2 343.778 2.289 20 50 EEGDLN CC1(C)C(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)C1(C)C ZINC000824784381 608572853 /nfs/dbraw/zinc/57/28/53/608572853.db2.gz RRBDOBJLYYZKLF-UHFFFAOYSA-N 0 2 335.799 2.040 20 50 EEGDLN CCc1ccccc1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825722748 608578654 /nfs/dbraw/zinc/57/86/54/608578654.db2.gz LROJMDMKTQYWKH-UHFFFAOYSA-N 0 2 343.778 2.234 20 50 EEGDLN O=C(NNc1cccc(-c2nn[nH]n2)c1)c1cc(F)cc(Cl)c1O ZINC000826448897 607464273 /nfs/dbraw/zinc/46/42/73/607464273.db2.gz QZIBEOOKNLDLPV-UHFFFAOYSA-N 0 2 348.725 2.122 20 50 EEGDLN O=C(C=Cc1ccccc1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826401041 608625307 /nfs/dbraw/zinc/62/53/07/608625307.db2.gz NSYMTRZXBXXQHB-VOTSOKGWSA-N 0 2 341.762 2.072 20 50 EEGDLN C[C@@H](CBr)C[N@H+](CCC(=O)[O-])CC(=O)OC(C)(C)C ZINC001592211325 977261380 /nfs/dbraw/zinc/26/13/80/977261380.db2.gz KWSOMDKXOGCCRW-JTQLQIEISA-N 0 2 338.242 2.136 20 50 EEGDLN C[C@@H](CBr)C[N@@H+](CCC(=O)[O-])CC(=O)OC(C)(C)C ZINC001592211325 977261390 /nfs/dbraw/zinc/26/13/90/977261390.db2.gz KWSOMDKXOGCCRW-JTQLQIEISA-N 0 2 338.242 2.136 20 50 EEGDLN C[C@@H]1CCC[C@H](C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)C1 ZINC000824928195 608576650 /nfs/dbraw/zinc/57/66/50/608576650.db2.gz SEHGYBHODDMBFZ-BDAKNGLRSA-N 0 2 335.799 2.185 20 50 EEGDLN C[C@@H]1CCC(=CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)C1 ZINC000824899937 608575404 /nfs/dbraw/zinc/57/54/04/608575404.db2.gz QOOCUDTZCQZODR-CBVZUMJXSA-N 0 2 333.783 2.105 20 50 EEGDLN O=C([O-])CSCC(=O)NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000740485300 955260775 /nfs/dbraw/zinc/26/07/75/955260775.db2.gz JJQIHUJKSOFRLG-UHFFFAOYSA-N 0 2 325.777 2.149 20 50 EEGDLN C[N@@H+]1Cc2ccccc2[C@H]1CNC(=O)NNc1cccc(C(=O)[O-])c1 ZINC001598631378 994179662 /nfs/dbraw/zinc/17/96/62/994179662.db2.gz OGVNTCDKPQVDMM-MRXNPFEDSA-N 0 2 340.383 2.198 20 50 EEGDLN C[N@H+]1Cc2ccccc2[C@H]1CNC(=O)NNc1cccc(C(=O)[O-])c1 ZINC001598631378 994179669 /nfs/dbraw/zinc/17/96/69/994179669.db2.gz OGVNTCDKPQVDMM-MRXNPFEDSA-N 0 2 340.383 2.198 20 50 EEGDLN O=C(C=Cc1ccccc1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826401040 608625270 /nfs/dbraw/zinc/62/52/70/608625270.db2.gz NSYMTRZXBXXQHB-SREVYHEPSA-N 0 2 341.762 2.072 20 50 EEGDLN O=C(C=Cc1cccs1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826402889 608627889 /nfs/dbraw/zinc/62/78/89/608627889.db2.gz FETYRFQIQZNZPS-ONEGZZNKSA-N 0 2 347.791 2.133 20 50 EEGDLN Cc1cc[nH+]c(NNC(=O)c2cc(C)c(OCC(=O)[O-])c(C)c2)c1 ZINC000832984531 601799367 /nfs/dbraw/zinc/79/93/67/601799367.db2.gz VPGXLZNMKWNXQF-UHFFFAOYSA-N 0 2 329.356 2.227 20 50 EEGDLN O=C(C=Cc1cccs1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826402888 608627986 /nfs/dbraw/zinc/62/79/86/608627986.db2.gz FETYRFQIQZNZPS-ARJAWSKDSA-N 0 2 347.791 2.133 20 50 EEGDLN C=CCC(CC=C)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000823887940 608575462 /nfs/dbraw/zinc/57/54/62/608575462.db2.gz BGSNJUYAFXPFNV-UHFFFAOYSA-N 0 2 333.783 2.127 20 50 EEGDLN O=C(NN=Cc1cc(-c2nn[nH]n2)cs1)c1ccc(O)c(Cl)c1 ZINC000823273805 946392280 /nfs/dbraw/zinc/39/22/80/946392280.db2.gz YPSAQDDRKCJECB-UHFFFAOYSA-N 0 2 348.775 2.051 20 50 EEGDLN Cc1cscc1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826320973 608581943 /nfs/dbraw/zinc/58/19/43/608581943.db2.gz MHODPFHNZHYTKL-UHFFFAOYSA-N 0 2 335.780 2.042 20 50 EEGDLN O=C(CCCC(F)(F)F)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826405350 608168799 /nfs/dbraw/zinc/16/87/99/608168799.db2.gz CIJQWFGNTKKUPI-UHFFFAOYSA-N 0 2 349.704 2.091 20 50 EEGDLN C[C@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cccs1 ZINC000824040485 608577040 /nfs/dbraw/zinc/57/70/40/608577040.db2.gz QPMGETUXBCZNOJ-ZETCQYMHSA-N 0 2 349.807 2.223 20 50 EEGDLN C[C@H]1CC(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)C[C@H](C)C1 ZINC000824874241 609165995 /nfs/dbraw/zinc/16/59/95/609165995.db2.gz BJASLOIFGUQYRR-RKDXNWHRSA-N 0 2 349.826 2.431 20 50 EEGDLN C[C@H]1CCC(=CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)C1 ZINC000824899939 608575533 /nfs/dbraw/zinc/57/55/33/608575533.db2.gz QOOCUDTZCQZODR-HXOPTJOXSA-N 0 2 333.783 2.105 20 50 EEGDLN C[C@H]1CC[C@H](CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)C1 ZINC000824906416 608581133 /nfs/dbraw/zinc/58/11/33/608581133.db2.gz BEYYUTQOOYXOMP-IUCAKERBSA-N 0 2 335.799 2.185 20 50 EEGDLN O=C(CC1=CCCCC1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826403779 608574902 /nfs/dbraw/zinc/57/49/02/608574902.db2.gz CGEWMHZBXALRLC-UHFFFAOYSA-N 0 2 333.783 2.249 20 50 EEGDLN O=C(CCc1ccsc1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826409052 948244102 /nfs/dbraw/zinc/24/41/02/948244102.db2.gz GOAKGHOEFLRXJL-UHFFFAOYSA-N 0 2 349.807 2.053 20 50 EEGDLN CC(C)CC(C)(C)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824229043 608572708 /nfs/dbraw/zinc/57/27/08/608572708.db2.gz MSECTBYENKYRQM-UHFFFAOYSA-N 0 2 337.815 2.431 20 50 EEGDLN C[C@H]1CCC(=CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)C1 ZINC000824899940 608575543 /nfs/dbraw/zinc/57/55/43/608575543.db2.gz QOOCUDTZCQZODR-MOIHINDBSA-N 0 2 333.783 2.105 20 50 EEGDLN Cc1ccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c(C)c1 ZINC000826281708 608573307 /nfs/dbraw/zinc/57/33/07/608573307.db2.gz GPOYOHAGPAPWAW-UHFFFAOYSA-N 0 2 343.778 2.289 20 50 EEGDLN O=C([O-])c1cccnc1NNC(=O)c1c[nH+]ccc1Nc1ccccc1 ZINC001594781725 953635709 /nfs/dbraw/zinc/63/57/09/953635709.db2.gz TWCHSGSMMALJRJ-UHFFFAOYSA-N 0 2 349.350 2.097 20 50 EEGDLN Cc1cccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1F ZINC000826296042 608582160 /nfs/dbraw/zinc/58/21/60/608582160.db2.gz HOWFQLNBJKGMNO-UHFFFAOYSA-N 0 2 347.741 2.120 20 50 EEGDLN C[N@@H+]1Cc2ccccc2[C@@H]1CNC(=O)NNc1cccc(C(=O)[O-])c1 ZINC001598631376 994179691 /nfs/dbraw/zinc/17/96/91/994179691.db2.gz OGVNTCDKPQVDMM-INIZCTEOSA-N 0 2 340.383 2.198 20 50 EEGDLN C[N@H+]1Cc2ccccc2[C@@H]1CNC(=O)NNc1cccc(C(=O)[O-])c1 ZINC001598631376 994179695 /nfs/dbraw/zinc/17/96/95/994179695.db2.gz OGVNTCDKPQVDMM-INIZCTEOSA-N 0 2 340.383 2.198 20 50 EEGDLN COc1cc(C(=O)[O-])ccc1NNC(=O)[C@H](CC(C)C)n1cc[nH+]c1 ZINC001599376806 998500280 /nfs/dbraw/zinc/50/02/80/998500280.db2.gz ZWVUAAHALZUPFQ-AWEZNQCLSA-N 0 2 346.387 2.320 20 50 EEGDLN CC(C)C[C@H](C)CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824229295 608578032 /nfs/dbraw/zinc/57/80/32/608578032.db2.gz OUKORPNHIFYADK-VIFPVBQESA-N 0 2 337.815 2.431 20 50 EEGDLN C[C@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)C1CCCC1 ZINC000824039770 608580940 /nfs/dbraw/zinc/58/09/40/608580940.db2.gz HHSRHCPDLFEIRZ-QMMMGPOBSA-N 0 2 335.799 2.185 20 50 EEGDLN Cc1cc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c(C)s1 ZINC000826259741 608579942 /nfs/dbraw/zinc/57/99/42/608579942.db2.gz CTJJGNZNXUENOV-UHFFFAOYSA-N 0 2 349.807 2.350 20 50 EEGDLN COc1cc(C(=O)[O-])ccc1NNC(=O)[C@@H](CC(C)C)n1cc[nH+]c1 ZINC001599376808 998499591 /nfs/dbraw/zinc/49/95/91/998499591.db2.gz ZWVUAAHALZUPFQ-CQSZACIVSA-N 0 2 346.387 2.320 20 50 EEGDLN Cc1ccc(F)c(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1 ZINC000826289220 608572134 /nfs/dbraw/zinc/57/21/34/608572134.db2.gz QIBZMUHKEWBKNW-UHFFFAOYSA-N 0 2 347.741 2.120 20 50 EEGDLN Cc1ccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1F ZINC000826281741 608575967 /nfs/dbraw/zinc/57/59/67/608575967.db2.gz IJLAEXYHAKCMQY-UHFFFAOYSA-N 0 2 347.741 2.120 20 50 EEGDLN Cc1cc(F)ccc1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826268226 608579911 /nfs/dbraw/zinc/57/99/11/608579911.db2.gz OYSDITQVBHBBTR-UHFFFAOYSA-N 0 2 347.741 2.120 20 50 EEGDLN O=C(C=CC1CCCCC1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826400040 608628113 /nfs/dbraw/zinc/62/81/13/608628113.db2.gz NLVBJPNVCYNDNS-VOTSOKGWSA-N 0 2 347.810 2.495 20 50 EEGDLN CC(C)C[C@H](C(=O)NNc1cccc(F)c1C(=O)[O-])n1cc[nH+]c1 ZINC001591119811 991789552 /nfs/dbraw/zinc/78/95/52/991789552.db2.gz HIERBTXUBRDWRL-CYBMUJFWSA-N 0 2 334.351 2.451 20 50 EEGDLN O=C(C=Cc1ccsc1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826402728 608572275 /nfs/dbraw/zinc/57/22/75/608572275.db2.gz AIOPFFJPHDZZCG-OWOJBTEDSA-N 0 2 347.791 2.133 20 50 EEGDLN CC[C@@H](CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)C(C)C ZINC000825080890 608571114 /nfs/dbraw/zinc/57/11/14/608571114.db2.gz CUZCHWGPFRBGLF-VIFPVBQESA-N 0 2 337.815 2.431 20 50 EEGDLN O=C(CCc1cccs1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826409337 608576340 /nfs/dbraw/zinc/57/63/40/608576340.db2.gz SNSYAPPBAQNORG-UHFFFAOYSA-N 0 2 349.807 2.053 20 50 EEGDLN C[C@@H]1CC[C@H](CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)C1 ZINC000824906414 608581558 /nfs/dbraw/zinc/58/15/58/608581558.db2.gz BEYYUTQOOYXOMP-BDAKNGLRSA-N 0 2 335.799 2.185 20 50 EEGDLN CCc1ccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)s1 ZINC000825705069 608576993 /nfs/dbraw/zinc/57/69/93/608576993.db2.gz VNZOMELTBBTLQS-UHFFFAOYSA-N 0 2 349.807 2.296 20 50 EEGDLN O=C(CCC1CCCC1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826405667 608577799 /nfs/dbraw/zinc/57/77/99/608577799.db2.gz OMVAAFIPGHPRIT-UHFFFAOYSA-N 0 2 335.799 2.329 20 50 EEGDLN CC(C)C[C@@H](C(=O)NNc1cccc(F)c1C(=O)[O-])n1cc[nH+]c1 ZINC001591119813 991789606 /nfs/dbraw/zinc/78/96/06/991789606.db2.gz HIERBTXUBRDWRL-ZDUSSCGKSA-N 0 2 334.351 2.451 20 50 EEGDLN C[C@H]1CC[C@@H](CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)C1 ZINC000824906415 608581651 /nfs/dbraw/zinc/58/16/51/608581651.db2.gz BEYYUTQOOYXOMP-DTWKUNHWSA-N 0 2 335.799 2.185 20 50 EEGDLN CCC[C@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)C(C)C ZINC000825225419 608573331 /nfs/dbraw/zinc/57/33/31/608573331.db2.gz SERFRUNEUWUXKR-JTQLQIEISA-N 0 2 337.815 2.431 20 50 EEGDLN CCC1(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)CCCC1 ZINC000825164923 608624242 /nfs/dbraw/zinc/62/42/42/608624242.db2.gz MWWPLOHRICIDOM-UHFFFAOYSA-N 0 2 335.799 2.329 20 50 EEGDLN C[C@@H]1CCC(=CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)C1 ZINC000824899938 608575421 /nfs/dbraw/zinc/57/54/21/608575421.db2.gz QOOCUDTZCQZODR-CPJBWDMUSA-N 0 2 333.783 2.105 20 50 EEGDLN CC(C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)=C1CCCC1 ZINC000824039056 608626054 /nfs/dbraw/zinc/62/60/54/608626054.db2.gz CGKQRRGIVZYQNL-UHFFFAOYSA-N 0 2 333.783 2.249 20 50 EEGDLN Cc1ccc(F)cc1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826289845 608575983 /nfs/dbraw/zinc/57/59/83/608575983.db2.gz PCDRXBCCSQKJFO-UHFFFAOYSA-N 0 2 347.741 2.120 20 50 EEGDLN CC(C)C[C@@H](C)CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824229293 608578052 /nfs/dbraw/zinc/57/80/52/608578052.db2.gz OUKORPNHIFYADK-SECBINFHSA-N 0 2 337.815 2.431 20 50 EEGDLN Cc1ccc(C)c(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1 ZINC000826284016 947816018 /nfs/dbraw/zinc/81/60/18/947816018.db2.gz HRKFSFFTAISQDE-UHFFFAOYSA-N 0 2 343.778 2.289 20 50 EEGDLN CC[C@H](CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)C(C)C ZINC000825080889 608571183 /nfs/dbraw/zinc/57/11/83/608571183.db2.gz CUZCHWGPFRBGLF-SECBINFHSA-N 0 2 337.815 2.431 20 50 EEGDLN O=C(C=CC1CCCCC1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826400039 608628043 /nfs/dbraw/zinc/62/80/43/608628043.db2.gz NLVBJPNVCYNDNS-SREVYHEPSA-N 0 2 347.810 2.495 20 50 EEGDLN CCc1ccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000825704849 947295609 /nfs/dbraw/zinc/29/56/09/947295609.db2.gz OKPQVVZZKYOIPZ-UHFFFAOYSA-N 0 2 343.778 2.234 20 50 EEGDLN C[C@@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)C1CCCC1 ZINC000824039769 608580817 /nfs/dbraw/zinc/58/08/17/608580817.db2.gz HHSRHCPDLFEIRZ-MRVPVSSYSA-N 0 2 335.799 2.185 20 50 EEGDLN CCOc1cc(C(=O)NNc2cc(C)cc[nH+]2)ccc1OCC(=O)[O-] ZINC000830038561 601799214 /nfs/dbraw/zinc/79/92/14/601799214.db2.gz OZZBEXLEEQCMRC-UHFFFAOYSA-N 0 2 345.355 2.009 20 50 EEGDLN Cc1cc(F)cc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1 ZINC000826268350 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