smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)Cc1csc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1 ZINC000014332608 1066202817 /nfs/dbraw/zinc/20/28/17/1066202817.db2.gz YWXLXVVJKKZDQG-UHFFFAOYSA-N 0 0 500.002 1.076 20 0 KDADRN CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1 ZINC000105326989 1066347495 /nfs/dbraw/zinc/34/74/95/1066347495.db2.gz XUSCFNRCHHVEOE-LJQANCHMSA-N 0 0 564.686 1.730 20 0 KDADRN CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1 ZINC000105326993 1066347556 /nfs/dbraw/zinc/34/75/56/1066347556.db2.gz XUSCFNRCHHVEOE-IBGZPJMESA-N 0 0 564.686 1.730 20 0 KDADRN CCCCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000106869652 1066347572 /nfs/dbraw/zinc/34/75/72/1066347572.db2.gz WQYFICXACQMYKS-UHFFFAOYSA-N 0 0 549.650 1.534 20 0 KDADRN NC(=[NH2+])NCCC[C@H](NC(=O)c1sccc1[N-]S(=O)(=O)c1cc(-c2ccc(C[NH3+])cc2)cc2c1OCC2)C(=O)[O-] ZINC000205101032 1066435290 /nfs/dbraw/zinc/43/52/90/1066435290.db2.gz SEXUXSMBJLNXIR-FQEVSTJZSA-N 0 0 586.696 1.846 20 0 KDADRN O=C(Nc1cccnc1N1CCOCC1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000480909999 1066347786 /nfs/dbraw/zinc/34/77/86/1066347786.db2.gz CJYNLEKAIUAGNA-UHFFFAOYSA-N 0 0 500.002 1.105 20 0 KDADRN O=C(CSc1nnc(CN2CCCC2=O)o1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000501944122 1066223621 /nfs/dbraw/zinc/22/36/21/1066223621.db2.gz BOSUDARGRIYSHA-UHFFFAOYSA-N 0 0 500.002 1.471 20 0 KDADRN C[C@H](NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccc(Cl)cc1)c1nnc2ccccn21 ZINC000513835969 1066223730 /nfs/dbraw/zinc/22/37/30/1066223730.db2.gz XWGNYNDFCKNNKW-BBRMVZONSA-N 0 0 500.002 1.342 20 0 KDADRN C[C@@H](NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccc(Cl)cc1)c1nnc2ccccn21 ZINC000513835970 1066223715 /nfs/dbraw/zinc/22/37/15/1066223715.db2.gz XWGNYNDFCKNNKW-CJNGLKHVSA-N 0 0 500.002 1.342 20 0 KDADRN C[C@@H](NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccc(Cl)cc1)c1nnc2ccccn21 ZINC000513835971 1066223541 /nfs/dbraw/zinc/22/35/41/1066223541.db2.gz XWGNYNDFCKNNKW-CZUORRHYSA-N 0 0 500.002 1.342 20 0 KDADRN C[C@H](NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccc(Cl)cc1)c1nnc2ccccn21 ZINC000513835972 1066223661 /nfs/dbraw/zinc/22/36/61/1066223661.db2.gz XWGNYNDFCKNNKW-XJKSGUPXSA-N 0 0 500.002 1.342 20 0 KDADRN CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000514290829 1066253218 /nfs/dbraw/zinc/25/32/18/1066253218.db2.gz AMYCJJBGPOVYHW-UHFFFAOYSA-N 0 0 525.605 1.631 20 0 KDADRN CC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)c(=O)n2CC(C)C ZINC000514290913 1066253443 /nfs/dbraw/zinc/25/34/43/1066253443.db2.gz BFBKDAAUYAIAGF-UHFFFAOYSA-N 0 0 504.613 1.561 20 0 KDADRN CCOc1ccccc1-n1nnnc1SCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000514290919 1066253429 /nfs/dbraw/zinc/25/34/29/1066253429.db2.gz CXOHVSOKPVDGGL-NRFANRHFSA-N 0 0 510.576 1.664 20 0 KDADRN C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1N1CCOCC1)C2=O ZINC000514290926 1066253366 /nfs/dbraw/zinc/25/33/66/1066253366.db2.gz BJCUHGPRHMUTPJ-PPHZAIPVSA-N 0 0 577.704 1.619 20 0 KDADRN CCOc1ccccc1-n1nnnc1SCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000514290930 1066253195 /nfs/dbraw/zinc/25/31/95/1066253195.db2.gz CXOHVSOKPVDGGL-OAQYLSRUSA-N 0 0 510.576 1.664 20 0 KDADRN C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1N1CCOCC1)C2=O ZINC000514290948 1066253398 /nfs/dbraw/zinc/25/33/98/1066253398.db2.gz BJCUHGPRHMUTPJ-UZTOHYMASA-N 0 0 577.704 1.619 20 0 KDADRN C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1N1CCOCC1)C2=O ZINC000514290949 1066253246 /nfs/dbraw/zinc/25/32/46/1066253246.db2.gz BJCUHGPRHMUTPJ-WINIVTDRSA-N 0 0 577.704 1.619 20 0 KDADRN C[C@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1N1CCOCC1)C2=O ZINC000514290950 1066253268 /nfs/dbraw/zinc/25/32/68/1066253268.db2.gz BJCUHGPRHMUTPJ-XHCCPWGMSA-N 0 0 577.704 1.619 20 0 KDADRN Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000514290970 1066223597 /nfs/dbraw/zinc/22/35/97/1066223597.db2.gz CFMPKIHXZCONIK-UHFFFAOYSA-N 0 0 502.014 1.929 20 0 KDADRN O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000514290975 1066224297 /nfs/dbraw/zinc/22/42/97/1066224297.db2.gz ASZFNBSULJIMGD-UHFFFAOYSA-N 0 0 578.713 1.971 20 0 KDADRN CCCOc1ccc(N2C(=O)C(=O)N(CC(=O)N(CC)[C@H]3CCS(=O)(=O)C3)C2=O)cc1OCCC ZINC000514291023 1066224414 /nfs/dbraw/zinc/22/44/14/1066224414.db2.gz CNGNVCLSDDJNOS-KRWDZBQOSA-N 0 0 509.581 1.595 20 0 KDADRN CCCOc1ccc(N2C(=O)C(=O)N(CC(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1OCCC ZINC000514291029 1066224396 /nfs/dbraw/zinc/22/43/96/1066224396.db2.gz CNGNVCLSDDJNOS-QGZVFWFLSA-N 0 0 509.581 1.595 20 0 KDADRN O=C(CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)NCc1ccc(CNC(=O)CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1 ZINC000514291061 1066223704 /nfs/dbraw/zinc/22/37/04/1066223704.db2.gz CWWPFARENQRQCH-COPRSSIGSA-N 0 0 522.602 1.269 20 0 KDADRN O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NCc1ccc(CNC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 ZINC000514291064 1066223646 /nfs/dbraw/zinc/22/36/46/1066223646.db2.gz CWWPFARENQRQCH-GXRSIYKFSA-N 0 0 522.602 1.269 20 0 KDADRN O=C(CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)NCc1ccc(CNC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 ZINC000514291067 1066223511 /nfs/dbraw/zinc/22/35/11/1066223511.db2.gz CWWPFARENQRQCH-MYGLTJDJSA-N 0 0 522.602 1.269 20 0 KDADRN O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NCc1ccc(CNC(=O)CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1 ZINC000514291068 1066223744 /nfs/dbraw/zinc/22/37/44/1066223744.db2.gz CWWPFARENQRQCH-YSFYHYPLSA-N 0 0 522.602 1.269 20 0 KDADRN CCCn1c(CCC(=O)N2CCN(c3ncccn3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514291087 1066223687 /nfs/dbraw/zinc/22/36/87/1066223687.db2.gz DFCVCZOMYBVATD-UHFFFAOYSA-N 0 0 527.651 1.539 20 0 KDADRN CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000514291166 1066253924 /nfs/dbraw/zinc/25/39/24/1066253924.db2.gz DEVHNDJZOGGBDC-UHFFFAOYSA-N 0 0 581.717 1.771 20 0 KDADRN Cn1c(CCC(=O)N2CCN(Cc3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514291178 1066253890 /nfs/dbraw/zinc/25/38/90/1066253890.db2.gz AAGQWXXMTPJCHX-UHFFFAOYSA-N 0 0 511.648 1.871 20 0 KDADRN CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1 ZINC000514291215 1066253857 /nfs/dbraw/zinc/25/38/57/1066253857.db2.gz BAKNGQKSCRZNKA-UHFFFAOYSA-N 0 0 550.703 1.291 20 0 KDADRN CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1 ZINC000514291225 1066254047 /nfs/dbraw/zinc/25/40/47/1066254047.db2.gz BMYKCSIMBDSPBJ-UHFFFAOYSA-N 0 0 531.635 1.577 20 0 KDADRN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C ZINC000514291264 1066223608 /nfs/dbraw/zinc/22/36/08/1066223608.db2.gz COTXHWFHJXHCHH-UHFFFAOYSA-N 0 0 539.632 1.298 20 0 KDADRN COC(=O)[C@H]1CN(C(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)c2ccccc2O1 ZINC000514291272 1066223773 /nfs/dbraw/zinc/22/37/73/1066223773.db2.gz CTSYGQJJVSKMLX-JOCHJYFZSA-N 0 0 528.587 1.494 20 0 KDADRN COC(=O)[C@@H]1CN(C(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)c2ccccc2O1 ZINC000514291273 1066223674 /nfs/dbraw/zinc/22/36/74/1066223674.db2.gz CTSYGQJJVSKMLX-QFIPXVFZSA-N 0 0 528.587 1.494 20 0 KDADRN CCOc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1 ZINC000514291301 1066253880 /nfs/dbraw/zinc/25/38/80/1066253880.db2.gz CXFAPHMKLWUCOP-UHFFFAOYSA-N 0 0 505.593 1.960 20 0 KDADRN COCCN(C(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000514291345 1066255259 /nfs/dbraw/zinc/25/52/59/1066255259.db2.gz FEZKTQKWYUEAMI-CBZJRKILSA-N 0 0 540.621 1.696 20 0 KDADRN COCCN(C(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000514291346 1066255184 /nfs/dbraw/zinc/25/51/84/1066255184.db2.gz FEZKTQKWYUEAMI-CRYYWNKWSA-N 0 0 540.621 1.696 20 0 KDADRN COCCN(C(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000514291348 1066255309 /nfs/dbraw/zinc/25/53/09/1066255309.db2.gz FEZKTQKWYUEAMI-SOKVYYICSA-N 0 0 540.621 1.696 20 0 KDADRN COCCN(C(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000514291351 1066255281 /nfs/dbraw/zinc/25/52/81/1066255281.db2.gz FEZKTQKWYUEAMI-XGCWNURASA-N 0 0 540.621 1.696 20 0 KDADRN NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000514291359 1066255381 /nfs/dbraw/zinc/25/53/81/1066255381.db2.gz FFYNKJWZRGQSSD-UHFFFAOYSA-N 0 0 536.632 1.372 20 0 KDADRN CC[C@@H](c1nnc(SCC(=O)Nc2nc(CC(=O)OC)cs2)n1CCN1CCOCC1)N(C)C ZINC000514291382 1066255424 /nfs/dbraw/zinc/25/54/24/1066255424.db2.gz DUZGZXCQYMHOHZ-INIZCTEOSA-N 0 0 511.674 1.526 20 0 KDADRN CC[C@H](c1nnc(SCC(=O)Nc2nc(CC(=O)OC)cs2)n1CCN1CCOCC1)N(C)C ZINC000514291384 1066255199 /nfs/dbraw/zinc/25/51/99/1066255199.db2.gz DUZGZXCQYMHOHZ-MRXNPFEDSA-N 0 0 511.674 1.526 20 0 KDADRN COc1ccc(-n2nnnc2SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1 ZINC000514291422 1066255413 /nfs/dbraw/zinc/25/54/13/1066255413.db2.gz FXAJNKVGRAVIAA-UHFFFAOYSA-N 0 0 502.601 1.953 20 0 KDADRN COCCN(C(=O)CCC(=O)NCc1ccc(OC)c(OC)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514291441 1066255365 /nfs/dbraw/zinc/25/53/65/1066255365.db2.gz GBYKOTGPEILWSS-UHFFFAOYSA-N 0 0 505.572 1.280 20 0 KDADRN COc1ccccc1-n1nnnc1SCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514291450 1066255296 /nfs/dbraw/zinc/25/52/96/1066255296.db2.gz GDCYKZQOLDXZLL-UHFFFAOYSA-N 0 0 502.601 1.953 20 0 KDADRN CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCN(c2ccccn2)CC1 ZINC000514291475 1066255165 /nfs/dbraw/zinc/25/51/65/1066255165.db2.gz FBEJYFKGKMIMHO-JOCHJYFZSA-N 0 0 547.703 1.303 20 0 KDADRN CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCN(c2ccccn2)CC1 ZINC000514291479 1066255346 /nfs/dbraw/zinc/25/53/46/1066255346.db2.gz FBEJYFKGKMIMHO-QFIPXVFZSA-N 0 0 547.703 1.303 20 0 KDADRN Cc1ccc(NC(=O)CN2C(=O)N[C@@H](CCc3ccccc3)C2=O)cc1S(=O)(=O)N1CCOCC1 ZINC000514291515 1066255269 /nfs/dbraw/zinc/25/52/69/1066255269.db2.gz FVSBQULZHOVWIX-FQEVSTJZSA-N 0 0 500.577 1.508 20 0 KDADRN Cc1ccc(NC(=O)CN2C(=O)N[C@H](CCc3ccccc3)C2=O)cc1S(=O)(=O)N1CCOCC1 ZINC000514291522 1066255401 /nfs/dbraw/zinc/25/54/01/1066255401.db2.gz FVSBQULZHOVWIX-HXUWFJFHSA-N 0 0 500.577 1.508 20 0 KDADRN COCCCN1C(=O)N=NC1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000514291534 1066255244 /nfs/dbraw/zinc/25/52/44/1066255244.db2.gz GULWFGABDDFFKX-UHFFFAOYSA-N 0 0 505.622 1.799 20 0 KDADRN CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000514291572 1066255149 /nfs/dbraw/zinc/25/51/49/1066255149.db2.gz GITDTYYDOBJWTA-UHFFFAOYSA-N 0 0 567.686 1.698 20 0 KDADRN Cc1cc(C)n2c(nnc2SCC(=O)N2CCN(C(=O)CSc3nnc4nc(C)cc(C)n43)CC2)n1 ZINC000514291619 1066254529 /nfs/dbraw/zinc/25/45/29/1066254529.db2.gz HOLVVZSTAGWBDB-UHFFFAOYSA-N 0 0 526.652 1.351 20 0 KDADRN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(CC)[C@H]3CCS(=O)(=O)C3)n2C)c1 ZINC000514291639 1066254634 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