smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000056898755 205232630 /nfs/dbraw/zinc/23/26/30/205232630.db2.gz URRAHSMDPCMOTH-LNLFQRSKSA-N 0 1 373.378 2.887 10 30 in-man FFEEMN C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCC[C@H](Cn2cncn2)C1 ZINC000106174583 250247866 /nfs/dbraw/zinc/24/78/66/250247866.db2.gz XCZJEVUJBXMYNY-KGLIPLIRSA-N 0 1 372.860 2.542 10 30 FFEEMN N#Cc1ccc(CN2CCCN(C(=O)C[C@@H]3CCCCC(=O)N3)CC2)cc1 ZINC000329852064 258148717 /nfs/dbraw/zinc/14/87/17/258148717.db2.gz UJGIIEURMXAWGG-IBGZPJMESA-N 0 1 368.481 2.882 10 30 FFEEMN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(F)cc1)c1ccc(F)cc1 ZINC000015919961 507066448 /nfs/dbraw/zinc/06/64/48/507066448.db2.gz IYGWMZZZSHQTRL-INIZCTEOSA-N 0 1 359.328 2.535 10 30 FFEEMN CCOCCN1CCN(C(=O)Nc2ccccc2O[C@@H](C)C#N)C[C@@H]1CC ZINC000133498458 508407853 /nfs/dbraw/zinc/40/78/53/508407853.db2.gz ACRJYBBJBXBHSI-IRXDYDNUSA-N 0 1 374.485 2.942 10 30 FFEEMN C=CCOc1ccccc1CNC(=O)N1CCN(CCOC)[C@@H](CC)C1 ZINC000117495623 508602980 /nfs/dbraw/zinc/60/29/80/508602980.db2.gz KAZYMZHTYZGCQV-SFHVURJKSA-N 0 1 361.486 2.504 10 30 FFEEMN Cn1nccc1C1CCN([C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)CC1 ZINC000182729552 509397263 /nfs/dbraw/zinc/39/72/63/509397263.db2.gz BEDITZODDXOPFL-HXUWFJFHSA-N 0 1 363.465 2.667 10 30 FFEEMN CN(CCC#N)C(=O)CCN1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000245536472 509989475 /nfs/dbraw/zinc/98/94/75/509989475.db2.gz LHMGUEHMYZHFMC-CVEARBPZSA-N 0 1 369.387 2.575 10 30 FFEEMN C#CCN(C(=O)N[C@@H]1CCN(Cc2ccccn2)C[C@@H]1C)C1CCCC1 ZINC000246532850 510542118 /nfs/dbraw/zinc/54/21/18/510542118.db2.gz UXGFXAUNDJORHS-FXAWDEMLSA-N 0 1 354.498 2.879 10 30 FFEEMN C[C@H](C(=O)N(CCC#N)c1ccccc1)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000247556001 510865509 /nfs/dbraw/zinc/86/55/09/510865509.db2.gz UADBYYYUSACDEP-IAGOWNOFSA-N 0 1 351.454 2.545 10 30 FFEEMN C[C@H](NC(=O)N(C)C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)c1ccccn1 ZINC000330340759 510969927 /nfs/dbraw/zinc/96/99/27/510969927.db2.gz YJPHEXKKOUWCNK-TXPKVOOTSA-N 0 1 370.501 2.805 10 30 FFEEMN CN(CC(=O)Nc1nncs1)C[C@@H]1CCc2nc(C(F)(F)F)cn2C1 ZINC000328634980 511901543 /nfs/dbraw/zinc/90/15/43/511901543.db2.gz NAAOZTMWJMEPFQ-VIFPVBQESA-N 0 1 374.392 2.536 10 30 FFEEMN Cc1cn2c(n1)[C@H](C[NH+]=C([O-])N1CC[C@H](C)[C@H](n3ccnc3)C1)CCC2 ZINC000328692342 511915846 /nfs/dbraw/zinc/91/58/46/511915846.db2.gz FHACNFAEOOXJCL-BHYGNILZSA-N 0 1 356.474 2.763 10 30 FFEEMN CC(C)c1nnc2n1C[C@@H](NC(=O)N1CCC(c3nccs3)CC1)CC2 ZINC000329341440 512030151 /nfs/dbraw/zinc/03/01/51/512030151.db2.gz OZEPPJDPKXKDCR-AWEZNQCLSA-N 0 1 374.514 2.966 10 30 FFEEMN Cc1nc2ccccn2c(=O)c1CCN1CCC[C@H](NC(=O)C(C)C)C1 ZINC000329852768 512104234 /nfs/dbraw/zinc/10/42/34/512104234.db2.gz RRSCVJJGKPFXTG-INIZCTEOSA-N 0 1 356.470 2.622 10 30 FFEEMN [O-]C(NCc1cscn1)=[NH+]C[C@H]1CCc2nc(C(F)(F)F)cn2C1 ZINC000328639295 527586173 /nfs/dbraw/zinc/58/61/73/527586173.db2.gz WWLMOZBLOJZOPP-SECBINFHSA-N 0 1 359.377 2.625 10 30 FFEEMN CN(C)Cc1cc(O[C@@H]2CCN(c3ccc(Cl)c(C#N)n3)C2)ccn1 ZINC000886027999 733741277 /nfs/dbraw/zinc/74/12/77/733741277.db2.gz MEOFHAVGBCGNSE-OAHLLOKOSA-N 0 1 357.845 2.721 10 30 FFEEMN Cn1cnc2c(c1=O)CCN(C(=O)NC1CC(c3cccc(Cl)c3)C1)C2 ZINC000330047149 970245360 /nfs/dbraw/zinc/24/53/60/970245360.db2.gz HMXPGEMXWMAGME-UHFFFAOYSA-N 0 1 372.856 2.652 10 30 FFEEMN Cc1nn(C)c2ncc(C(=O)ONC(=N)c3ccc(C)cc3)c(Cl)c12 ZINC000004286742 204130694 /nfs/dbraw/zinc/13/06/94/204130694.db2.gz CHILMKLUAKMMJM-UHFFFAOYSA-N 0 1 357.801 2.716 10 30 FFEEMN Cc1nc([C@H](NC(=O)[C@@H](C)Oc2ccccc2C#N)c2ccccc2)n[nH]1 ZINC000103281246 250142735 /nfs/dbraw/zinc/14/27/35/250142735.db2.gz KLNPCSGCVDGSFU-FZKQIMNGSA-N 0 1 361.405 2.658 10 30 FFEEMN Cc1cc(N2CC[C@H]3OCCN(C)[C@@H]3C2)n2c3ccccc3nc2c1C#N ZINC000328955290 258125134 /nfs/dbraw/zinc/12/51/34/258125134.db2.gz NFRUUUUFMDQRNZ-RTBURBONSA-N 0 1 361.449 2.577 10 30 FFEEMN CN(C)C[C@@H](NC(=O)C(=O)Nc1ccc(Cl)c(C#N)c1)c1ccccc1 ZINC000049381913 507617437 /nfs/dbraw/zinc/61/74/37/507617437.db2.gz SNQGVHSRDHJCRN-QGZVFWFLSA-N 0 1 370.840 2.569 10 30 FFEEMN Cc1nc(-c2cccc(NS(=O)(=O)c3ccc(F)cc3C#N)c2)n[nH]1 ZINC000131534690 508946438 /nfs/dbraw/zinc/94/64/38/508946438.db2.gz IFWAONDRHUXKKW-UHFFFAOYSA-N 0 1 357.370 2.592 10 30 FFEEMN N#Cc1ccccc1Cn1cccc1CN1CCCN(c2cccnn2)CC1 ZINC000187201019 510119995 /nfs/dbraw/zinc/11/99/95/510119995.db2.gz IOQUQQIJAADKJJ-UHFFFAOYSA-N 0 1 372.476 2.910 10 30 FFEEMN CCN1CCC[C@@H](NC(=O)C(=O)Nc2ccccc2S[C@H](C)CC#N)C1 ZINC000246248584 510387926 /nfs/dbraw/zinc/38/79/26/510387926.db2.gz KWSSAZIOGXICHK-HUUCEWRRSA-N 0 1 374.510 2.620 10 30 FFEEMN C=C(C)COc1cccc(NC(=O)N2CCN(C[C@@H](C)O)[C@@H](CC)C2)c1 ZINC000175367997 510613813 /nfs/dbraw/zinc/61/38/13/510613813.db2.gz ITESGKRUVAINJG-AEFFLSMTSA-N 0 1 361.486 2.950 10 30 FFEEMN C[C@H](CCc1ccc2c(c1)OCO2)NC(=O)N1CCN2CCCC[C@@H]2C1 ZINC000329105015 511984677 /nfs/dbraw/zinc/98/46/77/511984677.db2.gz GWWJQDNWGPMXID-NVXWUHKLSA-N 0 1 359.470 2.821 10 30 FFEEMN CC(C)c1nnc2n1CCN(C(=O)NC[C@@H]1CCOc3ccccc31)C2 ZINC000329424723 512044725 /nfs/dbraw/zinc/04/47/25/512044725.db2.gz GLVOLVGCUYZMET-AWEZNQCLSA-N 0 1 355.442 2.697 10 30 FFEEMN O=C(N[C@@H]1CCc2nc[nH]c2C1)N1CCC[C@H]1c1nc2ccccc2[nH]1 ZINC000329736377 512092015 /nfs/dbraw/zinc/09/20/15/512092015.db2.gz LJNPWFJRZTXXRK-PXAZEXFGSA-N 0 1 350.426 2.894 10 30 FFEEMN C#CCOC[C@@H](O)CN(Cc1ccc(F)cc1)Cc1cccc(OC)c1 ZINC000036098561 518302499 /nfs/dbraw/zinc/30/24/99/518302499.db2.gz NLICGWJAVHFDPU-FQEVSTJZSA-N 0 1 357.425 2.847 10 30 FFEEMN Cc1nnc2n1C[C@H](CNC(=O)N1CC[C@H](c3cccc(F)c3)C1)CC2 ZINC000329670368 967928733 /nfs/dbraw/zinc/92/87/33/967928733.db2.gz SUGBMQBLIDWVTI-HOCLYGCPSA-N 0 1 357.433 2.692 10 30 FFEEMN Cc1nc(C)n(C[C@@H]2CCCN([C@@H](C)C(=O)Nc3ccccc3C#N)C2)n1 ZINC000106179322 250248398 /nfs/dbraw/zinc/24/83/98/250248398.db2.gz JWSMUYHXUUVKEY-WMLDXEAASA-N 0 1 366.469 2.506 10 30 FFEEMN C[C@@H](N[C@@H](C)C(=O)Nc1cccc(C#N)c1)c1ccc(S(C)(=O)=O)cc1 ZINC000163204422 251176730 /nfs/dbraw/zinc/17/67/30/251176730.db2.gz OHQPHBKSVKSTFA-KGLIPLIRSA-N 0 1 371.462 2.640 10 30 FFEEMN Cc1cnn(CC2CCN([C@H]3CCN(c4ccc(C#N)cc4)C3=O)CC2)c1 ZINC000329195988 258132119 /nfs/dbraw/zinc/13/21/19/258132119.db2.gz VORWOFIPUISKMV-FQEVSTJZSA-N 0 1 363.465 2.581 10 30 FFEEMN C[C@H]1CN(Cc2ccccn2)CC[C@@H]1NC(=O)CCc1ccc(C#N)cc1 ZINC000116247859 508491151 /nfs/dbraw/zinc/49/11/51/508491151.db2.gz IRODHWZFZDWGGG-UWJYYQICSA-N 0 1 362.477 2.913 10 30 FFEEMN N#Cc1c(NC(=O)CN2CCN3CCCC[C@@H]3C2)sc2c1CCCCC2 ZINC000172801715 509243324 /nfs/dbraw/zinc/24/33/24/509243324.db2.gz AAOWPGMLDGYNIM-OAHLLOKOSA-N 0 1 372.538 2.997 10 30 FFEEMN CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2C[N@@H+](C[C@H](O)c3ccc(C#N)cc3)C[C@@H]12 ZINC000248628951 509399931 /nfs/dbraw/zinc/39/99/31/509399931.db2.gz VWOKFLXVJVKQFT-MKXGPGLRSA-N 0 1 371.481 2.827 10 30 FFEEMN Cn1cnnc1C1CCN(Cc2cccn2Cc2ccccc2C#N)CC1 ZINC000189719724 509719687 /nfs/dbraw/zinc/71/96/87/509719687.db2.gz SKVJMFNNHRXHNN-UHFFFAOYSA-N 0 1 360.465 2.916 10 30 FFEEMN N#CCSCCCN1CCN(Cc2cnn(-c3ccccc3)c2)CC1 ZINC000173886123 509833726 /nfs/dbraw/zinc/83/37/26/509833726.db2.gz DARLSELPLFDEHW-UHFFFAOYSA-N 0 1 355.511 2.637 10 30 FFEEMN CC[C@@H]1CN(c2c(C#N)cnc3c(F)cc(F)cc32)CCN1CCOC ZINC000174737411 510281085 /nfs/dbraw/zinc/28/10/85/510281085.db2.gz UQJRLRBJUREETP-OAHLLOKOSA-N 0 1 360.408 2.932 10 30 FFEEMN C[C@@H](C(=O)N(CCC#N)c1ccccc1)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000247555993 510865523 /nfs/dbraw/zinc/86/55/23/510865523.db2.gz UADBYYYUSACDEP-DLBZAZTESA-N 0 1 351.454 2.545 10 30 FFEEMN C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCC[C@@H](Cn2cncn2)C1 ZINC000247868196 510871803 /nfs/dbraw/zinc/87/18/03/510871803.db2.gz XCZJEVUJBXMYNY-UONOGXRCSA-N 0 1 372.860 2.542 10 30 FFEEMN O=C(N[C@@H]1CCC(=O)NC12CCC2)N1CCC[C@@H](c2n[nH]c(C3CC3)n2)C1 ZINC000328696696 511916325 /nfs/dbraw/zinc/91/63/25/511916325.db2.gz KYRWIVFNXYOWMO-ZIAGYGMSSA-N 0 1 372.473 2.817 10 30 FFEEMN CCc1nc2n(n1)C[C@H]([NH+]=C([O-])N1CC[C@@H](c3ccccc3C)C1)CC2 ZINC000329332276 967647373 /nfs/dbraw/zinc/64/73/73/967647373.db2.gz ZUKNQWRGQSPYBJ-HZPDHXFCSA-N 0 1 353.470 2.867 10 30 FFEEMN CN(C(=O)N[C@@H]1CCc2ccccc2C1)[C@@H]1CCCN(c2cccnn2)C1 ZINC000329697396 967951403 /nfs/dbraw/zinc/95/14/03/967951403.db2.gz YHTFLSGHACCPMU-RTBURBONSA-N 0 1 365.481 2.849 10 30 FFEEMN CCN1CCN(c2ccc(CNc3cc(C)nc(C)c3C#N)cn2)CC1 ZINC000301789844 258067977 /nfs/dbraw/zinc/06/79/77/258067977.db2.gz QFOVAKVFNMHVGN-UHFFFAOYSA-N 0 1 350.470 2.719 10 30 FFEEMN C=CCC[C@H](CN(C)Cc1cccnc1)Oc1nc(OC)cc(OC)n1 ZINC000072428286 507788902 /nfs/dbraw/zinc/78/89/02/507788902.db2.gz SSPVXPHNGJZIKV-MRXNPFEDSA-N 0 1 358.442 2.734 10 30 FFEEMN C[C@H](N[C@@H]1CCN(c2sccc2C#N)C1=O)c1ccc2c(c1)OCCO2 ZINC000176710185 509652521 /nfs/dbraw/zinc/65/25/21/509652521.db2.gz GDLXZDVSCFVARG-SWLSCSKDSA-N 0 1 369.446 2.847 10 30 FFEEMN COC(=O)[C@@H](c1cccc(C#N)c1)N1CC[C@H](CNc2cccc(C)n2)C1 ZINC000246341539 510436546 /nfs/dbraw/zinc/43/65/46/510436546.db2.gz FJIFHPILWWPMHW-YLJYHZDGSA-N 0 1 364.449 2.910 10 30 FFEEMN C[C@@H](N[C@H]1CCN(c2ccc(C#N)cc2)C1=O)c1ccc2c(c1)OCCO2 ZINC000172183293 510587122 /nfs/dbraw/zinc/58/71/22/510587122.db2.gz CYBFTIPGQCGTMM-KDOFPFPSSA-N 0 1 363.417 2.786 10 30 FFEEMN CC[C@@H]1CN(C(=O)N[C@@H](CCC#N)c2ccccc2)CCN1C[C@@H](C)O ZINC000182030382 510719377 /nfs/dbraw/zinc/71/93/77/510719377.db2.gz OFBIBGVRLDOPAZ-QRQLOZEOSA-N 0 1 358.486 2.518 10 30 FFEEMN C[C@@H](NC(=O)N(C)C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)c1cccnc1 ZINC000330282410 510957289 /nfs/dbraw/zinc/95/72/89/510957289.db2.gz AOTCMCDVGSNNKD-HHXXYDBFSA-N 0 1 370.501 2.805 10 30 FFEEMN Cc1cc(C#N)ccc1S(=O)(=O)N[C@@H](C)CN(C)Cc1ccccc1 ZINC000311050460 511774588 /nfs/dbraw/zinc/77/45/88/511774588.db2.gz USDIQQZAVPQNHL-INIZCTEOSA-N 0 1 357.479 2.666 10 30 FFEEMN CC(=O)N(Cc1cncnc1)[C@@H]1CCCN(Cc2ccc(C#N)s2)CC1 ZINC000328631206 511900848 /nfs/dbraw/zinc/90/08/48/511900848.db2.gz KGEKTCZNSIBEFI-QGZVFWFLSA-N 0 1 369.494 2.813 10 30 FFEEMN CC(=O)N1C[C@H](CCC(=O)NC[C@H](C)N2CCN(C)CC2)c2ccccc21 ZINC000329619237 512078446 /nfs/dbraw/zinc/07/84/46/512078446.db2.gz MFPFLDYEXUTPEC-WMZOPIPTSA-N 0 1 372.513 2.509 10 30 FFEEMN CCc1nccn1[C@@H]1CCCN(C(=O)NC[C@@H]2COc3ccccc3O2)C1 ZINC000329638794 512080153 /nfs/dbraw/zinc/08/01/53/512080153.db2.gz YWXMUPMOTVONLK-HZPDHXFCSA-N 0 1 370.453 2.836 10 30 FFEEMN O=C(Nc1nc(-c2ccco2)n[nH]1)[C@H]1CC(=O)N(CCc2ccccc2)C1 ZINC000073973172 507972908 /nfs/dbraw/zinc/97/29/08/507972908.db2.gz JMZNLLMUVRZBCV-AWEZNQCLSA-N 0 1 365.393 2.744 10 30 FFEEMN CC(=O)N[C@H]1CCC[N@@H+](Cc2cn(CCC#N)nc2-c2ccccc2)C1 ZINC000153832836 508658663 /nfs/dbraw/zinc/65/86/63/508658663.db2.gz SHRCVRMECZHCKU-IBGZPJMESA-N 0 1 351.454 2.564 10 30 FFEEMN CC(=O)N[C@H]1CCCN(Cc2cn(CCC#N)nc2-c2ccccc2)C1 ZINC000153832836 508658668 /nfs/dbraw/zinc/65/86/68/508658668.db2.gz SHRCVRMECZHCKU-IBGZPJMESA-N 0 1 351.454 2.564 10 30 FFEEMN C#CCN(C(=O)N[C@H]1CCN(Cc2ccccn2)C[C@@H]1C)C1CCCC1 ZINC000121703768 509180733 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