smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCOc1ccc(N2CCN(CCn3ncc(C#N)c3N)CC2)cc1 ZINC000139063249 524275015 /nfs/dbraw/zinc/27/50/15/524275015.db2.gz SYZCNFKPMDOBKM-UHFFFAOYSA-N 0 1 370.457 1.184 10 30 FDEEMN CCc1nc([C@@H]2CN(S(=O)(=O)c3ccc(F)cc3C#N)CCO2)n[nH]1 ZINC000123113128 524681933 /nfs/dbraw/zinc/68/19/33/524681933.db2.gz TXGFTMKLYRSXKR-LBPRGKRZSA-N 0 1 365.390 1.140 10 30 FDEEMN C=CCOc1ccc(C(=O)NC2CC([N@@H+](CC)CC(=O)[O-])C2)cc1OC ZINC000262857782 536921878 /nfs/dbraw/zinc/92/18/78/536921878.db2.gz YKXXTDADCQTYSS-UHFFFAOYSA-N 0 1 362.426 1.927 10 30 FDEEMN C=C[C@](C)(CCOC)C(=O)N1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC000188887123 536965187 /nfs/dbraw/zinc/96/51/87/536965187.db2.gz VXQAXTBPSGOLDD-UYAOXDASSA-N 0 1 367.534 1.469 10 30 FDEEMN Cc1cc(N2CC[C@@H](N(C)Cc3cc(=O)[nH]c(N)n3)C2)c(C#N)c(C)n1 ZINC000328624828 571138263 /nfs/dbraw/zinc/13/82/63/571138263.db2.gz CQIKQILSEXCLQO-CQSZACIVSA-N 0 1 353.430 1.359 10 30 FDEEMN CC[N@@H+]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000125641572 671750078 /nfs/dbraw/zinc/75/00/78/671750078.db2.gz YKCZRACZFVRVEH-CQSZACIVSA-N 0 1 355.847 1.891 10 30 FDEEMN CC[N@H+]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000125641572 671750080 /nfs/dbraw/zinc/75/00/80/671750080.db2.gz YKCZRACZFVRVEH-CQSZACIVSA-N 0 1 355.847 1.891 10 30 FDEEMN C[C@@H](NCC(=O)Nc1ccc(C#N)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000192843789 672359941 /nfs/dbraw/zinc/35/99/41/672359941.db2.gz OVRRBNKDVITIPS-GFCCVEGCSA-N 0 1 358.423 1.495 10 30 FDEEMN C[N@H+](CC(=O)[O-])C[C@@H]1CN(c2ccc(Br)cc2C#N)CCO1 ZINC000262187425 672742970 /nfs/dbraw/zinc/74/29/70/672742970.db2.gz XWHZMCARIXEUCX-CYBMUJFWSA-N 0 1 368.231 1.542 10 30 FDEEMN Cc1nc([C@H]2CN(S(=O)(=O)c3c(F)cc(C#N)cc3F)CCO2)n[nH]1 ZINC000125749641 173017233 /nfs/dbraw/zinc/01/72/33/173017233.db2.gz HAUAZSJNFHWOSY-GFCCVEGCSA-N 0 1 369.353 1.025 10 30 FDEEMN CCc1nc([C@H]2CN(C(=O)[C@@H](C)Oc3ccccc3C#N)CCO2)n[nH]1 ZINC000173561635 258303109 /nfs/dbraw/zinc/30/31/09/258303109.db2.gz ZLYVYANNFIOMLE-IUODEOHRSA-N 0 1 355.398 1.606 10 30 FDEEMN Cc1cc(C)cc(N(CCC#N)C(=O)[C@@H](C)NC[C@H]2CN(C)CCO2)c1 ZINC000113438987 524684792 /nfs/dbraw/zinc/68/47/92/524684792.db2.gz FVAPWSQKFLSUJY-MJGOQNOKSA-N 0 1 358.486 1.859 10 30 FDEEMN COc1ccccc1N(CCC#N)C(=O)[C@H](C)NC[C@H]1CN(C)CCO1 ZINC000113438882 524685418 /nfs/dbraw/zinc/68/54/18/524685418.db2.gz VHWUEVADSVGCCG-HOTGVXAUSA-N 0 1 360.458 1.251 10 30 FDEEMN CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC[C@H](n3cccn3)C2)CC1 ZINC000091554141 524723823 /nfs/dbraw/zinc/72/38/23/524723823.db2.gz UOQVIPYANXHFJD-ZWKOTPCHSA-N 0 1 358.490 1.212 10 30 FDEEMN CN(C)C[C@@H](NC(=O)C(=O)Nc1ccn(CCC#N)n1)c1ccccc1 ZINC000123580404 524782497 /nfs/dbraw/zinc/78/24/97/524782497.db2.gz NQQFOCLBKVNFDV-OAHLLOKOSA-N 0 1 354.414 1.154 10 30 FDEEMN C=CCNC(=O)c1ccc(NC(=O)N2CCN(C[C@@H](C)O)[C@H](CC)C2)cc1 ZINC000175350661 524951536 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Cc1cc(C)cc(N(CCC#N)C(=O)[C@H](C)NC[C@H]2CN(C)CCO2)c1 ZINC000113438989 524684126 /nfs/dbraw/zinc/68/41/26/524684126.db2.gz FVAPWSQKFLSUJY-HKUYNNGSSA-N 0 1 358.486 1.859 10 30 FDEEMN C#Cc1cccc(NC(=O)N2CCN(C[C@H]3CN(C(C)C)CCO3)CC2)c1 ZINC000117440133 525338964 /nfs/dbraw/zinc/33/89/64/525338964.db2.gz SIMBJFREGAVQBY-FQEVSTJZSA-N 0 1 370.497 1.927 10 30 FDEEMN Cc1cc(C#N)ccc1S(=O)(=O)N1CCC[C@H]([N@@H+](C)CC(=O)[O-])CC1 ZINC000263066284 536968867 /nfs/dbraw/zinc/96/88/67/536968867.db2.gz YWTHBPWOPCPUQK-HNNXBMFYSA-N 0 1 365.455 1.426 10 30 FDEEMN Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000246649431 536996747 /nfs/dbraw/zinc/99/67/47/536996747.db2.gz GGZXMKOYHQUKRL-GJZGRUSLSA-N 0 1 361.490 1.260 10 30 FDEEMN C#CCNC(=O)[C@@H](C)[N@H+]1CCC[C@@H](N(C)CC(=O)OC(C)(C)C)CC1 ZINC000248984337 537223895 /nfs/dbraw/zinc/22/38/95/537223895.db2.gz GCOIMHRQRLTGLD-HZPDHXFCSA-N 0 1 351.491 1.252 10 30 FDEEMN COc1ccc(CN2CCN(C[C@H]3CN(C(C)C)CCO3)CC2)cc1C#N ZINC000135051131 173337847 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CCc1nc2n(n1)CCC[C@H]2NS(=O)(=O)c1c(F)cc(C#N)cc1F ZINC000126274011 173035179 /nfs/dbraw/zinc/03/51/79/173035179.db2.gz FFIITSPTWLNZFG-GFCCVEGCSA-N 0 1 367.381 1.804 10 30 FDEEMN CCOc1ccc(C#N)cc1NC(=O)C(=O)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000176752282 174086293 /nfs/dbraw/zinc/08/62/93/174086293.db2.gz WYGVWVCHHJNTFI-XJKSGUPXSA-N 0 1 358.442 1.740 10 30 FDEEMN Cc1nc([C@H]2CN([C@@H](C)C(=O)N(CCC#N)c3ccccc3)CCO2)n[nH]1 ZINC000173357613 524373936 /nfs/dbraw/zinc/37/39/36/524373936.db2.gz HXFMHYPESWSHPA-WMLDXEAASA-N 0 1 368.441 1.822 10 30 FDEEMN C#CCNC(=O)c1ccc(N2CCC[N@H+](Cc3cnn(CC)c3)CC2)nc1 ZINC000112695447 524536843 /nfs/dbraw/zinc/53/68/43/524536843.db2.gz FOAKJWXOSPFHSE-UHFFFAOYSA-N 0 1 366.469 1.373 10 30 FDEEMN C#CCNC(=O)c1ccc(N2CCCN(Cc3cnn(CC)c3)CC2)nc1 ZINC000112695447 524536847 /nfs/dbraw/zinc/53/68/47/524536847.db2.gz FOAKJWXOSPFHSE-UHFFFAOYSA-N 0 1 366.469 1.373 10 30 FDEEMN CC[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000175042343 524847937 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CC(C)N1CCO[C@@H](CN2CCN(Cc3ccc(F)cc3C#N)CC2)C1 ZINC000106120375 525613405 /nfs/dbraw/zinc/61/34/05/525613405.db2.gz IFQZYETUFUJKKZ-FQEVSTJZSA-N 0 1 360.477 1.924 10 30 FDEEMN CCOc1cc(C)nc(N2CCN(CCC(=O)N(C)CCC#N)CC2)n1 ZINC000181563517 525873270 /nfs/dbraw/zinc/87/32/70/525873270.db2.gz SXOLVCFPFQIKNS-UHFFFAOYSA-N 0 1 360.462 1.068 10 30 FDEEMN N#Cc1cccnc1-n1cc(NC(=O)N2CCN3CCCC[C@H]3C2)cn1 ZINC000184576840 536165849 /nfs/dbraw/zinc/16/58/49/536165849.db2.gz RNEVVDPLOLNGHB-INIZCTEOSA-N 0 1 351.414 1.841 10 30 FDEEMN C[NH+](C)Cc1ccc(N2CCN(C(=O)c3ccc(C#N)c([O-])c3)CC2)nc1 ZINC000188408324 536292355 /nfs/dbraw/zinc/29/23/55/536292355.db2.gz BRKYXCDKRPXCIS-UHFFFAOYSA-N 0 1 365.437 1.683 10 30 FDEEMN C=CCNC(=O)c1ccc(NC(=O)N2CCN(C[C@H](C)O)[C@H](CC)C2)cc1 ZINC000246868620 537042308 /nfs/dbraw/zinc/04/23/08/537042308.db2.gz CXQDOZIRPIOOEB-MAUKXSAKSA-N 0 1 374.485 1.911 10 30 FDEEMN C=CCNC(=O)c1ccc(NC(=O)N2CCN(C[C@H](C)O)[C@@H](CC)C2)cc1 ZINC000246868660 537042450 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