smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCNC(=O)[C@@H]1Cn2nccc2CN(C(F)(F)c2ccc(Cl)nc2C#N)C1 ZINC001164695432 719828418 /nfs/dbraw/zinc/82/84/18/719828418.db2.gz CRTSKMSOKIGQPW-LBPRGKRZSA-N 0 0 424.839 1.747 20 30 HDEDRN CNC(=O)CN1CCOC[C@]2(CCCN(c3cc(C#C[Si](C)(C)C)ccn3)C2)C1 ZINC001164724104 720304210 /nfs/dbraw/zinc/30/42/10/720304210.db2.gz QOKYGULYGCXCER-JOCHJYFZSA-N 0 0 414.626 1.975 20 30 HDEDRN Cc1cnc(N2Cc3ncn(C)c3[C@H](COCCN3CCOCC3)C2)c(C=NO)c1 ZINC001164829218 720465302 /nfs/dbraw/zinc/46/53/02/720465302.db2.gz DPQIAPKIBFYXHA-SFHVURJKSA-N 0 0 414.510 1.384 20 30 HDEDRN Cn1cnc2c1[C@H](COCCN1CCOCC1)CN(c1nc3c(cc1C#N)CCC3)C2 ZINC001164831244 720470528 /nfs/dbraw/zinc/47/05/28/720470528.db2.gz NWRAOSMCFGKBJS-IBGZPJMESA-N 0 0 422.533 1.628 20 30 HDEDRN N#Cc1nc(Cl)ccc1C(F)(F)N1CC[C@@H]2O[C@H](C(=O)N3CCOCC3)C[C@@H]21 ZINC001164804931 721595321 /nfs/dbraw/zinc/59/53/21/721595321.db2.gz ZQMMJWWLYRUYSA-KKUMJFAQSA-N 0 0 412.824 1.747 20 30 HDEDRN N#Cc1ccc(C(F)(F)N2C[C@H](NC(=O)c3cnccn3)[C@@H]3COC[C@@H]32)nc1Cl ZINC001164804967 721597572 /nfs/dbraw/zinc/59/75/72/721597572.db2.gz ZXHIHABGJJGMKS-UBHSHLNASA-N 0 0 420.807 1.575 20 30 HDEDRN N#Cc1nc(Cl)ccc1C(F)(F)N1C[C@H](NC(=O)c2cnccn2)[C@H]2COC[C@H]21 ZINC001164796981 721597958 /nfs/dbraw/zinc/59/79/58/721597958.db2.gz FJMYXVNLGPRQRS-WKPIXPDZSA-N 0 0 420.807 1.575 20 30 HDEDRN N#Cc1ccc(Cl)nc1C(F)(F)N1C[C@H](NC(=O)c2cnccn2)[C@H]2COC[C@@H]21 ZINC001164801770 721598406 /nfs/dbraw/zinc/59/84/06/721598406.db2.gz QCQJYHYCOUTSMB-XBFCOCLRSA-N 0 0 420.807 1.575 20 30 HDEDRN Cc1nc(Cl)nc(N2CCO[C@]3(C2)COCCN(Cc2cccnc2)C3)c1C#N ZINC001164917734 721783765 /nfs/dbraw/zinc/78/37/65/721783765.db2.gz YYGROUGAJRGMHC-HXUWFJFHSA-N 0 0 414.897 1.813 20 30 HDEDRN Cc1nc(CN2CCOC[C@@]3(CN(c4ncnc(Cl)c4C#N)CCO3)C2)cs1 ZINC001164922974 721825003 /nfs/dbraw/zinc/82/50/03/721825003.db2.gz IAFLCBOJTYEJMR-SFHVURJKSA-N 0 0 420.926 1.874 20 30 HDEDRN Cc1nc(CN2CCOC[C@]3(CN(c4nccc(F)c4C#N)CCO3)C2)cs1 ZINC001164921806 721829449 /nfs/dbraw/zinc/82/94/49/721829449.db2.gz LCRHPRQFPCEIJN-LJQANCHMSA-N 0 0 403.483 1.965 20 30 HDEDRN COCCN1CCO[C@H]2CN(C(F)(F)c3ccc(Cl)nc3C#N)CC[C@H]2C1=O ZINC001164920285 721842787 /nfs/dbraw/zinc/84/27/87/721842787.db2.gz HRXOZFIZRKFPAG-DOMZBBRYSA-N 0 0 414.840 1.852 20 30 HDEDRN COCCN1CCO[C@H]2CN(C(F)(F)c3cc(Cl)ncc3C#N)CC[C@@H]2C1=O ZINC001164923709 721843140 /nfs/dbraw/zinc/84/31/40/721843140.db2.gz VGKXJCZAXCESBO-ZFWWWQNUSA-N 0 0 414.840 1.852 20 30 HDEDRN COc1nc(N2CCC3(CC2)COCCN3Cc2ccn(C)n2)c(F)cc1C#N ZINC001164936513 721907632 /nfs/dbraw/zinc/90/76/32/721907632.db2.gz QFZZQAXKGBIVGI-UHFFFAOYSA-N 0 0 400.458 1.706 20 30 HDEDRN CN(C)S(=O)(=O)N1CC[C@H]2CN(C(F)(F)c3cc(Cl)nc(C#N)c3)C[C@H]2C1 ZINC001164946994 721988305 /nfs/dbraw/zinc/98/83/05/721988305.db2.gz BJZMBDAPPVZMOA-RYUDHWBXSA-N 0 0 419.885 1.716 20 30 HDEDRN CN(C)S(=O)(=O)N1CC[C@H]2CN(C(F)(F)c3cc(Cl)ncc3C#N)C[C@H]2C1 ZINC001164954203 721988539 /nfs/dbraw/zinc/98/85/39/721988539.db2.gz UFOQETCIJAKITF-AAEUAGOBSA-N 0 0 419.885 1.716 20 30 HDEDRN COC(=O)[C@H]1Cc2ccccc2CN1C(=O)Cn1cc(C#N)c(=O)c2ccccc21 ZINC000509076042 1073468335 /nfs/dbraw/zinc/46/83/35/1073468335.db2.gz WVEUMCMKJGZXFJ-HXUWFJFHSA-N 0 0 401.422 2.000 20 30 HDEDRN COc1ccc(NC(=O)c2cscc2C#N)cc1S(=O)(=O)N[C@H]1CCOC1 ZINC000509093491 1073510417 /nfs/dbraw/zinc/51/04/17/1073510417.db2.gz IUVLALZMISXIOO-ZDUSSCGKSA-N 0 0 407.473 1.948 20 30 HDEDRN CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)CC1(C#N)CC1 ZINC000766014108 1073571818 /nfs/dbraw/zinc/57/18/18/1073571818.db2.gz CHHFQEXNMOSLPG-UHFFFAOYSA-N 0 0 406.508 1.417 20 30 HDEDRN CCN(CC)S(=O)(=O)c1ccc(OS(=O)(=O)CC2(C#N)CC2)c([N+](=O)[O-])c1 ZINC000766015787 1073574930 /nfs/dbraw/zinc/57/49/30/1073574930.db2.gz MSQGOSNIIQLSEH-UHFFFAOYSA-N 0 0 417.465 1.638 20 30 HDEDRN N#Cc1ccc(O[C@@H]2CCN(S(=O)(=O)c3cnn(CC(F)(F)F)c3)C2)nc1 ZINC000490064986 1073607464 /nfs/dbraw/zinc/60/74/64/1073607464.db2.gz RCIXRYYEKKVVDZ-GFCCVEGCSA-N 0 0 401.370 1.554 20 30 HDEDRN C=CCOc1cn(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)N(C)C)CC1 ZINC000673733867 1073667390 /nfs/dbraw/zinc/66/73/90/1073667390.db2.gz NXGHEQCWOWYGLI-UHFFFAOYSA-N 0 0 419.507 1.001 20 30 HDEDRN COCCNS(=O)(=O)c1cc(NC(=O)c2ccc(C#N)cc2OC)ccc1OC ZINC001128541932 1073741855 /nfs/dbraw/zinc/74/18/55/1073741855.db2.gz ZAGKFFGKAIMVJH-UHFFFAOYSA-N 0 0 419.459 1.752 20 30 HDEDRN COC(=O)[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)c1cccs1 ZINC000509154355 1073776278 /nfs/dbraw/zinc/77/62/78/1073776278.db2.gz PRXOWYVITNWDMG-INIZCTEOSA-N 0 0 407.473 1.271 20 30 HDEDRN Cc1cc(OC(=O)c2ccccc2S(=O)(=O)CCS(C)(=O)=O)ccc1C#N ZINC001128560005 1073890386 /nfs/dbraw/zinc/89/03/86/1073890386.db2.gz QVZPDOVLDBIXCP-UHFFFAOYSA-N 0 0 407.469 1.904 20 30 HDEDRN CN(C[C@H]1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2F)C1)S(C)(=O)=O ZINC000509169461 1073895420 /nfs/dbraw/zinc/89/54/20/1073895420.db2.gz QHHQOGLDJRLWOP-CQSZACIVSA-N 0 0 403.501 1.131 20 30 HDEDRN Cc1ccc(C(=O)NCCC(=O)OCc2ccccc2)cc1S(=O)(=O)NCC#N ZINC000766043762 1073909047 /nfs/dbraw/zinc/90/90/47/1073909047.db2.gz WTTLCXHVFYVAQX-UHFFFAOYSA-N 0 0 415.471 1.660 20 30 HDEDRN C=C(C)[C@@H]1OCCC[C@@H]1C(=O)N1[C@@H]2CC[C@H]1[C@H](NC(=O)c1cn(C)c(=O)cn1)C2 ZINC001004992951 1073955010 /nfs/dbraw/zinc/95/50/10/1073955010.db2.gz DMMYPRVVFJKDIC-KSTXQTNUSA-N 0 0 400.479 1.013 20 30 HDEDRN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Cl)nc2-n2cnc(CN)n2)cc1 ZINC001168751167 1074046213 /nfs/dbraw/zinc/04/62/13/1074046213.db2.gz ZVJIOGKNAUYJFX-AWQFTUOYSA-N 0 0 405.871 1.395 20 30 HDEDRN CC[C@H](C#N)Oc1cc(CNS(=O)(=O)CCCN2CCOCC2)ccc1OC ZINC000766048165 1074048199 /nfs/dbraw/zinc/04/81/99/1074048199.db2.gz ZSHZQTJORNEXEN-QGZVFWFLSA-N 0 0 411.524 1.518 20 30 HDEDRN C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)Nc2ncccc2OCCCC#N)CC1 ZINC000466602246 1074072890 /nfs/dbraw/zinc/07/28/90/1074072890.db2.gz RGPMRGOIHJKSBP-HNNXBMFYSA-N 0 0 400.483 1.581 20 30 HDEDRN C[C@@H](CC#N)N(C)S(=O)(=O)NCc1ccccc1CS(=O)(=O)N1CCCC1 ZINC000509207147 1074102215 /nfs/dbraw/zinc/10/22/15/1074102215.db2.gz AVUAGKLQMPPIRG-HNNXBMFYSA-N 0 0 414.553 1.181 20 30 HDEDRN C[C@H](CC#N)N(C)S(=O)(=O)N[C@@H]1CC(=O)N(C)[C@H]1c1ccc(Cl)c(F)c1 ZINC000509204376 1074103175 /nfs/dbraw/zinc/10/31/75/1074103175.db2.gz DQBBZNQLKYMQIV-HQQWDMGQSA-N 0 0 402.879 1.819 20 30 HDEDRN COCc1nc([C@H]2COCCN2C(=O)Nc2ncccc2OCCCC#N)no1 ZINC000466614054 1074110342 /nfs/dbraw/zinc/11/03/42/1074110342.db2.gz NQHOOIDMYYYLTH-CYBMUJFWSA-N 0 0 402.411 1.899 20 30 HDEDRN Cc1cc(C#N)cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N[C@@H]2CCS(=O)(=O)C2)c1 ZINC001299293749 1074134132 /nfs/dbraw/zinc/13/41/32/1074134132.db2.gz WGTGIJUSSUYPOI-KBAYOESNSA-N 0 0 403.504 1.915 20 30 HDEDRN C#CCC1(C(=O)NC[C@H]2COCCN2C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)CCCCC1 ZINC001061666098 1074252722 /nfs/dbraw/zinc/25/27/22/1074252722.db2.gz DLFQUEWUSPYPJA-ROMHJBHXSA-N 0 0 400.519 1.727 20 30 HDEDRN CCN1C(=O)[C@@H]2CN(CC(=O)NCC#Cc3cccc(C(F)(F)F)c3)CCN2C1=O ZINC000674502407 1074396597 /nfs/dbraw/zinc/39/65/97/1074396597.db2.gz VHUDMHSTNJUWSG-INIZCTEOSA-N 0 0 422.407 1.141 20 30 HDEDRN Cc1cc(C(=O)NC[C@H](Cc2cccc(F)c2)C(=O)N2CCOCC2)ncc1C#N ZINC001128738203 1074415103 /nfs/dbraw/zinc/41/51/03/1074415103.db2.gz YQTANZJTQFKHNH-KRWDZBQOSA-N 0 0 410.449 1.848 20 30 HDEDRN CN1CCCCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C2CS(=O)(=O)C2)c1 ZINC001626104544 1074509008 /nfs/dbraw/zinc/50/90/08/1074509008.db2.gz ZQKQIRHANOHPIQ-MNDPQUGUSA-N 0 0 413.521 1.263 20 30 HDEDRN C=CCn1c(=S)sc2c1ncn(Cc1nnnn1CC1CCOCC1)c2=O ZINC000766069916 1074569861 /nfs/dbraw/zinc/56/98/61/1074569861.db2.gz YHEBQDQQJGKRGA-UHFFFAOYSA-N 0 0 405.509 1.636 20 30 HDEDRN N#Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2Cc2nc3ccccc3o2)s1 ZINC000509237422 1074650801 /nfs/dbraw/zinc/65/08/01/1074650801.db2.gz USLQHYUBJFUIAC-ZDUSSCGKSA-N 0 0 402.457 1.493 20 30 HDEDRN COC(=O)CCCCNC(=O)C(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1 ZINC000543961954 1074699461 /nfs/dbraw/zinc/69/94/61/1074699461.db2.gz ZPBZRJDKCUYTDU-UHFFFAOYSA-N 0 0 403.826 1.795 20 30 HDEDRN Cc1cc(NC(=O)C(=O)N2CCC(O)(Cc3cccc(F)c3)CC2)nn1CCC#N ZINC000473610498 1074699494 /nfs/dbraw/zinc/69/94/94/1074699494.db2.gz LOPOPAKNNPMCEP-UHFFFAOYSA-N 0 0 413.453 1.779 20 30 HDEDRN CC(C)n1cc(C#N)c(NC(=O)C(=O)N(C)CC(=O)N(C)[C@@H](C)c2ccccc2)n1 ZINC000506714266 1074699890 /nfs/dbraw/zinc/69/98/90/1074699890.db2.gz DJXJDRGBPDWSNE-HNNXBMFYSA-N 0 0 410.478 1.952 20 30 HDEDRN CCN1C(=O)[C@H]2CN(C(=O)NCC#Cc3cccc(C(F)(F)F)c3)CCN2C1=O ZINC000675086051 1074701706 /nfs/dbraw/zinc/70/17/06/1074701706.db2.gz BMZSBOZHEMVNRJ-OAHLLOKOSA-N 0 0 408.380 1.735 20 30 HDEDRN COC1CCC(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1 ZINC000429318689 1074719206 /nfs/dbraw/zinc/71/92/06/1074719206.db2.gz OMGSCJRRJCQCGX-UHFFFAOYSA-N 0 0 420.535 1.779 20 30 HDEDRN CCN1C(=O)[C@H]2CN(C(=O)Nc3cccc(C#Cc4ccccn4)c3)CCN2C1=O ZINC000675139788 1074729908 /nfs/dbraw/zinc/72/99/08/1074729908.db2.gz AVORNAQIYWFLAH-LJQANCHMSA-N 0 0 403.442 1.982 20 30 HDEDRN COC(=O)COc1ccc(NC(=O)C(=O)Nc2ccn(CCC#N)n2)c2ccccc12 ZINC000551180186 1074735426 /nfs/dbraw/zinc/73/54/26/1074735426.db2.gz USBAJNJGQNJJOX-UHFFFAOYSA-N 0 0 421.413 2.079 20 30 HDEDRN COC(=O)C[C@@H](NC(=O)C(=O)Nc1ccn(CCC#N)n1)c1ccc(SC)cc1 ZINC000444569933 1074738454 /nfs/dbraw/zinc/73/84/54/1074738454.db2.gz MLULNHVGAWWKBI-OAHLLOKOSA-N 0 0 415.475 1.878 20 30 HDEDRN Cc1cc(NC(=O)C(=O)NCC(C)(C)c2ccc3c(c2)OCCO3)nn1CCC#N ZINC000504482700 1074739152 /nfs/dbraw/zinc/73/91/52/1074739152.db2.gz RVFOKGKWSWVUNP-UHFFFAOYSA-N 0 0 411.462 1.909 20 30 HDEDRN CC1(C)CCN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)CCS1 ZINC000435248521 1074741267 /nfs/dbraw/zinc/74/12/67/1074741267.db2.gz GZUFTANCFBWABZ-UHFFFAOYSA-N 0 0 401.467 2.566 20 30 HDEDRN Cc1cc(NC(=O)C(=O)NCCC2CCN(CC(F)(F)F)CC2)nn1CCC#N ZINC000505021754 1074742889 /nfs/dbraw/zinc/74/28/89/1074742889.db2.gz WZPZFCIELLZWIV-UHFFFAOYSA-N 0 0 414.432 1.824 20 30 HDEDRN Cc1c(I)cc([N+](=O)[O-])cc1C(=O)N[C@]1(C#N)CCOC1 ZINC000509314881 1074746933 /nfs/dbraw/zinc/74/69/33/1074746933.db2.gz CROGZKXJDNAHTI-ZDUSSCGKSA-N 0 0 401.160 1.920 20 30 HDEDRN Cc1cc(NC(=O)C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)nn1CCC#N ZINC000568570890 1074790032 /nfs/dbraw/zinc/79/00/32/1074790032.db2.gz MWCFUHKPDNFLHM-UHFFFAOYSA-N 0 0 408.462 2.309 20 30 HDEDRN COC(=O)[C@]1(c2ccccc2)CCN(C(=O)C(=O)Nc2nn(C(C)C)cc2C#N)C1 ZINC000571944445 1074793220 /nfs/dbraw/zinc/79/32/20/1074793220.db2.gz CGXHKIGZLHFFJO-OAQYLSRUSA-N 0 0 409.446 1.617 20 30 HDEDRN Cc1cc(NC(=O)C2CCN(C(=O)C(=O)Nc3cc(C#N)ccc3Cl)CC2)no1 ZINC000447257130 1074802859 /nfs/dbraw/zinc/80/28/59/1074802859.db2.gz QTVDDHLZEAWTDN-UHFFFAOYSA-N 0 0 415.837 2.324 20 30 HDEDRN CCc1nnc(NC(=O)[C@H](C)[C@H](C)NC(=O)C(=O)Nc2ccc(C#N)cc2)s1 ZINC000509323412 1074820278 /nfs/dbraw/zinc/82/02/78/1074820278.db2.gz ODHYGKMPRGMERY-MNOVXSKESA-N 0 0 400.464 1.690 20 30 HDEDRN CCCCO[C@H]1C[C@@H](NC(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)C1(C)C ZINC000460713036 1075099379 /nfs/dbraw/zinc/09/93/79/1075099379.db2.gz KLVANDRIQSIKFD-SJORKVTESA-N 0 0 424.505 2.486 20 30 HDEDRN C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@@H](C)C[C@@H]2CCOC2)cc1 ZINC000675412925 1075137085 /nfs/dbraw/zinc/13/70/85/1075137085.db2.gz YZWWTPCAPRJGAP-GJZGRUSLSA-N 0 0 409.508 1.363 20 30 HDEDRN COCCCn1ccc(NC(=O)C(=O)N2CCC(Oc3ccc(C#N)cc3)CC2)n1 ZINC000484857073 1075144300 /nfs/dbraw/zinc/14/43/00/1075144300.db2.gz YPJUKTYQCDODPJ-UHFFFAOYSA-N 0 0 411.462 1.800 20 30 HDEDRN CO[C@]1(C)C[C@@H](NC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1(C)C ZINC000466678195 1075148042 /nfs/dbraw/zinc/14/80/42/1075148042.db2.gz SAWDADBELZGVRI-YLJYHZDGSA-N 0 0 420.535 1.778 20 30 HDEDRN C[C@H](CC#N)N(C)S(=O)(=O)NC[C@@H](CO)Cc1ccc(Br)cc1 ZINC000509248241 1075162413 /nfs/dbraw/zinc/16/24/13/1075162413.db2.gz NPELPUBGHFOZFA-OCCSQVGLSA-N 0 0 404.330 1.668 20 30 HDEDRN C=C[C@@H]1OCC[C@H]1NC(=O)c1ccc(S(=O)(=O)N(C)C)c(Br)c1 ZINC001129009123 1075166906 /nfs/dbraw/zinc/16/69/06/1075166906.db2.gz KVMOZDNXQOFNHD-OLZOCXBDSA-N 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