smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc(S(N)(=O)=O)ccc1N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000749257604 836352619 /nfs/dbraw/zinc/35/26/19/836352619.db2.gz HLCZYPXKBSDZSF-AWEZNQCLSA-N 1 1 350.444 0.507 10 30 FCEEMO N#Cc1ccc(CNC(=O)C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)cc1Cl ZINC001118345361 847392830 /nfs/dbraw/zinc/39/28/30/847392830.db2.gz JEDMBYJOTXZWKJ-UONOGXRCSA-N 1 1 362.817 0.105 10 30 FCEEMO COCCO[C@@H]1C[C@H](CO)C[N@@H+](C[C@@H](O)CC2(C#N)CCOCC2)C1 ZINC001118817229 847590432 /nfs/dbraw/zinc/59/04/32/847590432.db2.gz XCOFPCDJAAVECE-YESZJQIVSA-N 1 1 356.463 0.404 10 30 FCEEMO C=CCn1c([C@@H](O)C=C)nnc1N1CC[NH+](C(COC)COC)CC1 ZINC001121604387 848374898 /nfs/dbraw/zinc/37/48/98/848374898.db2.gz LAAALLIWIDRVNM-HNNXBMFYSA-N 1 1 351.451 0.467 10 30 FCEEMO C#CCN(c1nnc([C@H]2CCC[N@H+](C)C2)n1CC)[C@H]1CCS(=O)(=O)C1 ZINC001121889857 848410130 /nfs/dbraw/zinc/41/01/30/848410130.db2.gz JQLYNAWVQVTUKA-GJZGRUSLSA-N 1 1 365.503 0.734 10 30 FCEEMO C#CCN(c1nnc([C@H]2CCC[N@@H+](C)C2)n1CC)[C@H]1CCS(=O)(=O)C1 ZINC001121889857 848410136 /nfs/dbraw/zinc/41/01/36/848410136.db2.gz JQLYNAWVQVTUKA-GJZGRUSLSA-N 1 1 365.503 0.734 10 30 FCEEMO Cn1c2sc(C(=O)NC3(C#N)CC[NH+](C)CC3)cc2c(=O)n(C)c1=O ZINC001127703185 848733071 /nfs/dbraw/zinc/73/30/71/848733071.db2.gz WYMHOESNKWIBMX-UHFFFAOYSA-N 1 1 361.427 0.016 10 30 FCEEMO COCC#CC[N@@H+]1C[C@H](C(=O)OC)C2(CN(C(=O)OC(C)(C)C)C2)C1 ZINC001176496863 850790702 /nfs/dbraw/zinc/79/07/02/850790702.db2.gz UOFKOWYWZKSYLM-CQSZACIVSA-N 1 1 352.431 0.978 10 30 FCEEMO COCC#CC[N@H+]1C[C@H](C(=O)OC)C2(CN(C(=O)OC(C)(C)C)C2)C1 ZINC001176496863 850790707 /nfs/dbraw/zinc/79/07/07/850790707.db2.gz UOFKOWYWZKSYLM-CQSZACIVSA-N 1 1 352.431 0.978 10 30 FCEEMO C=CCOCC[N@H+]1CC[C@]2(NC(=O)[C@H]3CC[C@@H](C(N)=O)O3)CCC[C@H]12 ZINC001278457928 862334640 /nfs/dbraw/zinc/33/46/40/862334640.db2.gz ACLXTYLGKXCPKZ-JTOWHCCKSA-N 1 1 351.447 0.335 10 30 FCEEMO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N(C)C[C@H](O)C[NH2+]Cc1ncnn1CC ZINC001278817108 862501396 /nfs/dbraw/zinc/50/13/96/862501396.db2.gz MVMAKSYONGZQGU-YCPHGPKFSA-N 1 1 351.451 0.188 10 30 FCEEMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)C(=O)N2CCC(C)(C#N)CC2)C1 ZINC001256886402 858104164 /nfs/dbraw/zinc/10/41/64/858104164.db2.gz RNIGXOOXHSTYAN-OAHLLOKOSA-N 1 1 350.463 0.612 10 30 FCEEMO COCCN(CC[NH+](C)C)C(=O)c1cc(S(=O)(=O)CC#N)ccc1F ZINC001263727485 859197425 /nfs/dbraw/zinc/19/74/25/859197425.db2.gz NTROXBBPXTVDNB-UHFFFAOYSA-N 1 1 371.434 0.773 10 30 FCEEMO CC[C@@H]1[C@@H](NC(=O)CSCC#N)CC[N@H+]1CCCN1C(=O)CNC1=O ZINC001264045458 859283099 /nfs/dbraw/zinc/28/30/99/859283099.db2.gz CXOBAMSNOFTSRB-QWHCGFSZSA-N 1 1 367.475 0.154 10 30 FCEEMO C=CCNC(=O)NC(=O)C[N@H+]1CC[C@H](NC(=O)CC(F)(F)F)[C@H]1CC ZINC001264046279 859284471 /nfs/dbraw/zinc/28/44/71/859284471.db2.gz DXGAOTBQPMEWHY-WDEREUQCSA-N 1 1 364.368 0.920 10 30 FCEEMO C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@H](NC(=O)CC(F)(F)F)[C@H]1CC ZINC001264046279 859284481 /nfs/dbraw/zinc/28/44/81/859284481.db2.gz DXGAOTBQPMEWHY-WDEREUQCSA-N 1 1 364.368 0.920 10 30 FCEEMO CC[C@@H]1[C@@H](NC(=O)CSCC#N)CC[N@@H+]1CC(=O)NC[C@@H]1CCCO1 ZINC001264045946 859284899 /nfs/dbraw/zinc/28/48/99/859284899.db2.gz VQBLKUNCUWMQTK-SOUVJXGZSA-N 1 1 368.503 0.507 10 30 FCEEMO CC[C@@H]1[C@@H](NC(=O)CSCC#N)CC[N@H+]1CC(=O)NC[C@@H]1CCCO1 ZINC001264045946 859284911 /nfs/dbraw/zinc/28/49/11/859284911.db2.gz VQBLKUNCUWMQTK-SOUVJXGZSA-N 1 1 368.503 0.507 10 30 FCEEMO C=CCNC(=O)[C@@H](C)[N@H+]1CC[C@@H]2CN(C(=O)CSCC#N)C[C@@H]2C1 ZINC001264083485 859303644 /nfs/dbraw/zinc/30/36/44/859303644.db2.gz XUZRZRUSGZQXCA-KFWWJZLASA-N 1 1 350.488 0.714 10 30 FCEEMO C#CCNC(=O)[C@H](C)[N@H+]1CC[C@@H]2CN(C(=O)Cc3cncs3)C[C@@H]2C1 ZINC001264091144 859307372 /nfs/dbraw/zinc/30/73/72/859307372.db2.gz RBKBCDKVGBJORS-ZNMIVQPWSA-N 1 1 360.483 0.604 10 30 FCEEMO C=C(C)CN(CC)C(=O)C[N@@H+]1CC[C@H](NC(=O)C2(C(N)=O)CC2)[C@H]1C ZINC001264159337 859333501 /nfs/dbraw/zinc/33/35/01/859333501.db2.gz WXCFAUYWVVWZQZ-KGLIPLIRSA-N 1 1 350.463 0.256 10 30 FCEEMO C=C(C)CN(CC)C(=O)C[N@H+]1CC[C@H](NC(=O)C2(C(N)=O)CC2)[C@H]1C ZINC001264159337 859333509 /nfs/dbraw/zinc/33/35/09/859333509.db2.gz WXCFAUYWVVWZQZ-KGLIPLIRSA-N 1 1 350.463 0.256 10 30 FCEEMO CC#CC[N@@H+]1C[C@@H](c2ccccc2)[C@H](NC(=O)CCCS(N)(=O)=O)C1 ZINC001264447018 859352808 /nfs/dbraw/zinc/35/28/08/859352808.db2.gz UMILOWSMFSIXHQ-DLBZAZTESA-N 1 1 363.483 0.663 10 30 FCEEMO C=CCNC(=O)NC(=O)C[N@H+]1CC[C@H](NC(=O)CC(F)(F)F)[C@H]1C ZINC001264691210 859420577 /nfs/dbraw/zinc/42/05/77/859420577.db2.gz IHRWGALGMAEMSW-ZJUUUORDSA-N 1 1 350.341 0.530 10 30 FCEEMO C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@H](NC(=O)CC(F)(F)F)[C@H]1C ZINC001264691210 859420587 /nfs/dbraw/zinc/42/05/87/859420587.db2.gz IHRWGALGMAEMSW-ZJUUUORDSA-N 1 1 350.341 0.530 10 30 FCEEMO C=CCN1CC[C@H]([N@@H+](C)CCCNC(=O)[C@H]2CC[C@@H](C(N)=O)C2)C1=O ZINC001265037092 859452131 /nfs/dbraw/zinc/45/21/31/859452131.db2.gz PKRYIRFKVMTIMI-ILXRZTDVSA-N 1 1 350.463 0.113 10 30 FCEEMO C=C[C@@H]1OCC[C@H]1C(=O)NCC[N@@H+]([C@H](C)C(=O)NC(=O)NC)C1CC1 ZINC001266611470 859485990 /nfs/dbraw/zinc/48/59/90/859485990.db2.gz KQWDVRQWHOAYBN-BNOWGMLFSA-N 1 1 352.435 0.002 10 30 FCEEMO C=C[C@@H]1OCC[C@H]1C(=O)NCC[N@H+]([C@H](C)C(=O)NC(=O)NC)C1CC1 ZINC001266611470 859485996 /nfs/dbraw/zinc/48/59/96/859485996.db2.gz KQWDVRQWHOAYBN-BNOWGMLFSA-N 1 1 352.435 0.002 10 30 FCEEMO C=C[C@@H]1OCC[C@H]1C(=O)NC[C@@H]1CCC[N@@H+]1CCNC(=O)NC(C)C ZINC001267274920 859502373 /nfs/dbraw/zinc/50/23/73/859502373.db2.gz AUERNTFAWLHLDW-XHSDSOJGSA-N 1 1 352.479 0.866 10 30 FCEEMO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCC[N@@H+](CCN1CCNC1=O)C1CC1 ZINC001267335116 859504218 /nfs/dbraw/zinc/50/42/18/859504218.db2.gz NSDWZJXFMKUTLJ-HOTGVXAUSA-N 1 1 350.463 0.573 10 30 FCEEMO C=CC[N@H+](C)C[C@@H]1CCN(C(=O)[C@@H]2CC[C@H](CN3CCOCC3)O2)C1 ZINC001267588284 859510420 /nfs/dbraw/zinc/51/04/20/859510420.db2.gz VTGSKGWMDDXMBO-KSZLIROESA-N 1 1 351.491 0.833 10 30 FCEEMO C[C@@H](C[N@H+](C)Cc1ccc(C#N)s1)NC(=O)[C@H]1CC[C@@H](C(N)=O)O1 ZINC001268747380 859542111 /nfs/dbraw/zinc/54/21/11/859542111.db2.gz RPWFTTCOBSUAAQ-LEWSCRJBSA-N 1 1 350.444 0.589 10 30 FCEEMO C[C@@H](C[N@@H+](C)Cc1ccc(C#N)s1)NC(=O)[C@H]1CC[C@@H](C(N)=O)O1 ZINC001268747380 859542114 /nfs/dbraw/zinc/54/21/14/859542114.db2.gz RPWFTTCOBSUAAQ-LEWSCRJBSA-N 1 1 350.444 0.589 10 30 FCEEMO C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H](C)C[N@H+](C)CC1(CS(C)(=O)=O)CC1 ZINC001275659185 861149411 /nfs/dbraw/zinc/14/94/11/861149411.db2.gz NMPWCJGKWCKGNK-ZNMIVQPWSA-N 1 1 358.504 0.839 10 30 FCEEMO C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H](C)C[N@@H+](C)CC1(CS(C)(=O)=O)CC1 ZINC001275659185 861149427 /nfs/dbraw/zinc/14/94/27/861149427.db2.gz NMPWCJGKWCKGNK-ZNMIVQPWSA-N 1 1 358.504 0.839 10 30 FCEEMO C=C[C@@H]1OCC[C@H]1C(=O)N1CCC[C@@]2(CC[N@H+](CCOCCO)C2)C1 ZINC001281089150 863476677 /nfs/dbraw/zinc/47/66/77/863476677.db2.gz ZIZFIMNWWWHFEI-AOIWGVFYSA-N 1 1 352.475 0.901 10 30 FCEEMO C[C@@H]1[C@@H](NC(=O)c2cc(C[NH+](C)C)on2)CCN1C(=O)CSCC#N ZINC001282361005 864219989 /nfs/dbraw/zinc/21/99/89/864219989.db2.gz NCBHDPKXMBFMGN-YPMHNXCESA-N 1 1 365.459 0.712 10 30 FCEEMO C[C@@H]1CN(C(=O)[C@H]2CC[N@@H+](C)C2)C[C@H]1CCNC(=O)CSCC#N ZINC001282524617 864325105 /nfs/dbraw/zinc/32/51/05/864325105.db2.gz XEKCJEVCOVMXDA-KFWWJZLASA-N 1 1 352.504 0.796 10 30 FCEEMO C=C[C@@H]1OCC[C@H]1C(=O)NCCCN(C)C(=O)[C@H]1C[N@H+](CC)CCO1 ZINC001283660392 864511129 /nfs/dbraw/zinc/51/11/29/864511129.db2.gz OHNMVKMEOVJQFQ-OWCLPIDISA-N 1 1 353.463 0.263 10 30 FCEEMO C=C[C@@H]1OCC[C@H]1C(=O)NCCCN(C)C(=O)[C@H]1C[N@@H+](CC)CCO1 ZINC001283660392 864511135 /nfs/dbraw/zinc/51/11/35/864511135.db2.gz OHNMVKMEOVJQFQ-OWCLPIDISA-N 1 1 353.463 0.263 10 30 FCEEMO C=CCCO[C@H](C)C(=O)N1C[C@@H](O)[C@H](NC(=O)C[N@@H+](C)C2CCC2)C1 ZINC001289103451 864919916 /nfs/dbraw/zinc/91/99/16/864919916.db2.gz AXOXZOIVVRCBPI-FVQBIDKESA-N 1 1 353.463 0.140 10 30 FCEEMO C=CCO[C@@H](C)C(=O)N1C[C@@H](NC(=O)Cn2cc[nH+]c2C)[C@H](OC)C1 ZINC001289486885 865093974 /nfs/dbraw/zinc/09/39/74/865093974.db2.gz GIHUGSQOEMOPGC-NWANDNLSSA-N 1 1 350.419 0.125 10 30 FCEEMO C#CC[N@H+]1CCCN(C(=O)c2[nH]ncc2I)CC1 ZINC001293715942 865803467 /nfs/dbraw/zinc/80/34/67/865803467.db2.gz OYIWMTZYSFMDJE-UHFFFAOYSA-N 1 1 358.183 0.795 10 30 FCEEMO C#CC[N@@H+]1CCCN(C(=O)c2[nH]ncc2I)CC1 ZINC001293715942 865803474 /nfs/dbraw/zinc/80/34/74/865803474.db2.gz OYIWMTZYSFMDJE-UHFFFAOYSA-N 1 1 358.183 0.795 10 30 FCEEMO C=CCS(=O)(=O)CCNC(=O)[C@]1(O)CCC[N@H+](Cc2ccccc2)C1 ZINC001295457445 865899460 /nfs/dbraw/zinc/89/94/60/865899460.db2.gz QQYVMFYLTIJKNU-SFHVURJKSA-N 1 1 366.483 0.731 10 30 FCEEMO C=CCS(=O)(=O)CCNC(=O)[C@]1(O)CCC[N@@H+](Cc2ccccc2)C1 ZINC001295457445 865899476 /nfs/dbraw/zinc/89/94/76/865899476.db2.gz QQYVMFYLTIJKNU-SFHVURJKSA-N 1 1 366.483 0.731 10 30 FCEEMO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N(CC)CCNC(=O)[C@H]1C[N@H+](C)CCO1 ZINC001296281481 865953523 /nfs/dbraw/zinc/95/35/23/865953523.db2.gz DHMUUYXBRNKLQT-XHSDSOJGSA-N 1 1 353.463 0.263 10 30 FCEEMO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N(CC)CCNC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC001296281481 865953531 /nfs/dbraw/zinc/95/35/31/865953531.db2.gz DHMUUYXBRNKLQT-XHSDSOJGSA-N 1 1 353.463 0.263 10 30 FCEEMO C#CC[N@@H+](C)CCCNC(=O)Cc1csc([C@H]2CCS(=O)(=O)C2)n1 ZINC001350733079 866671944 /nfs/dbraw/zinc/67/19/44/866671944.db2.gz UERWIWUDVUASNQ-ZDUSSCGKSA-N 1 1 369.512 0.659 10 30 FCEEMO C=CCn1c(C[C@H]2SCCNC2=O)nnc1N1CC[N@H+](CC)[C@H](C)C1 ZINC001351761240 866961953 /nfs/dbraw/zinc/96/19/53/866961953.db2.gz SWMONECYJCWCSL-ZIAGYGMSSA-N 1 1 364.519 0.769 10 30 FCEEMO CC[C@@H]1[C@@H](NC(=O)c2c[nH]c(C#N)c2)CC[N@@H+]1CCNS(=O)(=O)CC ZINC001316729559 867421414 /nfs/dbraw/zinc/42/14/14/867421414.db2.gz ONIBQWNCQXTRLZ-LSDHHAIUSA-N 1 1 367.475 0.408 10 30 FCEEMO CC[C@@H]1[C@@H](NC(=O)c2c[nH]c(C#N)c2)CC[N@H+]1CCNS(=O)(=O)CC ZINC001316729559 867421432 /nfs/dbraw/zinc/42/14/32/867421432.db2.gz ONIBQWNCQXTRLZ-LSDHHAIUSA-N 1 1 367.475 0.408 10 30 FCEEMO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H]1CC[N@H+](CCNS(C)(=O)=O)[C@@H]1CC ZINC001316738599 867434286 /nfs/dbraw/zinc/43/42/86/867434286.db2.gz QIPPLWTUXDCOSH-JONQDZQNSA-N 1 1 373.519 0.486 10 30 FCEEMO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H]1CC[N@@H+](CCNS(C)(=O)=O)[C@@H]1CC ZINC001316738599 867434292 /nfs/dbraw/zinc/43/42/92/867434292.db2.gz QIPPLWTUXDCOSH-JONQDZQNSA-N 1 1 373.519 0.486 10 30 FCEEMO CC[C@@H]1[C@@H](NC(=O)[C@H](NC(N)=O)C(C)(C)C)CC[N@H+]1CC#CCOC ZINC001316738896 867434419 /nfs/dbraw/zinc/43/44/19/867434419.db2.gz KULQBFQTLFAURT-ZNMIVQPWSA-N 1 1 352.479 0.688 10 30 FCEEMO CC[C@@H]1[C@@H](NC(=O)[C@@H](NC(N)=O)C(C)(C)C)CC[N@H+]1CC#CCOC ZINC001316738890 867435678 /nfs/dbraw/zinc/43/56/78/867435678.db2.gz KULQBFQTLFAURT-RRFJBIMHSA-N 1 1 352.479 0.688 10 30 FCEEMO C=C[C@@H]1OCC[C@H]1C(=O)NC[C@@H](O)C[NH2+]Cc1cn(C(C)(C)C)nn1 ZINC001320283272 868131568 /nfs/dbraw/zinc/13/15/68/868131568.db2.gz WVFHXNNOBKAYKC-ZNMIVQPWSA-N 1 1 351.451 0.191 10 30 FCEEMO 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