smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)CN1C ZINC001164643162 719235655 /nfs/dbraw/zinc/23/56/55/719235655.db2.gz XRTZWAHKVJNGNR-HUUCEWRRSA-N -1 1 445.976 3.613 20 0 IHADMM CC(C)c1nn(C)c2sc(C(=O)N[C@]3(C(=O)[O-])CCCN(Cc4ccccc4)C3)cc12 ZINC001123372090 939821585 /nfs/dbraw/zinc/82/15/85/939821585.db2.gz IFQGJUAPIUIMSE-HSZRJFAPSA-N -1 1 440.569 3.607 20 0 IHADMM O=C([O-])[C@H](NC(=O)N[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1)C1CCCCC1 ZINC000780575878 939136558 /nfs/dbraw/zinc/13/65/58/939136558.db2.gz SKCGMFQXVJMDMW-ZWKOTPCHSA-N -1 1 427.467 3.612 20 0 IHADMM O=C([O-])[C@H](Cc1ccc2c(c1)OCO2)NCc1csc(COc2ccc(Cl)cc2)n1 ZINC000426774749 1126089950 /nfs/dbraw/zinc/08/99/50/1126089950.db2.gz WDOFHJMOPYKJHL-KRWDZBQOSA-N -1 1 446.912 3.890 20 0 IHADMM O=C([O-])[C@@H](Cn1ccc(C(F)(F)F)n1)NCc1ccc(Cl)cc1Br ZINC000426749648 1126086999 /nfs/dbraw/zinc/08/69/99/1126086999.db2.gz HLAUGVBDAIABBY-LLVKDONJSA-N -1 1 426.620 3.561 20 0 IHADMM O=C([O-])[C@@]1(NC(=O)c2cnc(Cc3ccccc3)s2)CCCN(Cc2ccccc2)C1 ZINC001123372671 939822304 /nfs/dbraw/zinc/82/23/04/939822304.db2.gz ZHMRRAYMNBXXCK-XMMPIXPASA-N -1 1 435.549 3.583 20 0 IHADMM Cc1ccc(OCc2nc(CN[C@@H](Cc3ccc4c(c3)OCO4)C(=O)[O-])cs2)cc1 ZINC000426789734 1126090777 /nfs/dbraw/zinc/09/07/77/1126090777.db2.gz XHXIKRGNCOVFAN-SFHVURJKSA-N -1 1 426.494 3.545 20 0 IHADMM O=C([O-])[C@H](Cn1ccc(C(F)(F)F)n1)NCc1ccc(Cl)cc1Br ZINC000426749649 1126087013 /nfs/dbraw/zinc/08/70/13/1126087013.db2.gz HLAUGVBDAIABBY-NSHDSACASA-N -1 1 426.620 3.561 20 0 IHADMM CN1CC[C@H](CNC(=O)N[C@@H](C(=O)[O-])C2CCCCC2)[C@H]1c1ccc(Cl)c(F)c1 ZINC000780701438 939147235 /nfs/dbraw/zinc/14/72/35/939147235.db2.gz YHUBWTBEHATKTO-ATZDWAIDSA-N -1 1 425.932 3.805 20 0 IHADMM Cc1oc(-c2cccs2)nc1C(=O)N[C@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123268186 939817912 /nfs/dbraw/zinc/81/79/12/939817912.db2.gz PXEYUJZIKRCAHY-JOCHJYFZSA-N -1 1 425.510 3.561 20 0 IHADMM O=C([O-])[C@H](Cc1ccc(F)cc1)NCc1ncc(Br)cc1Br ZINC000426730502 1126084012 /nfs/dbraw/zinc/08/40/12/1126084012.db2.gz LKVGDUIYJNXNKV-ZDUSSCGKSA-N -1 1 432.087 3.531 20 0 IHADMM O=C([O-])[C@@H](Cn1ccc(C(F)(F)F)n1)NCc1cc(Cl)ccc1Br ZINC000426725800 1126083168 /nfs/dbraw/zinc/08/31/68/1126083168.db2.gz FBUCLUFEGPECGE-LLVKDONJSA-N -1 1 426.620 3.561 20 0 IHADMM O=C([N-]c1c2ccccc2oc1C(=O)N1CCOCC1)c1cc(-c2ccc(F)cc2)on1 ZINC000020900578 527094184 /nfs/dbraw/zinc/09/41/84/527094184.db2.gz OHVCRUQKBNUAGA-UHFFFAOYSA-N -1 1 435.411 3.952 20 0 IHADMM O=C([O-])[C@@H](NC(=O)N[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1)C1CCCCC1 ZINC000780575861 939136622 /nfs/dbraw/zinc/13/66/22/939136622.db2.gz SKCGMFQXVJMDMW-MSOLQXFVSA-N -1 1 427.467 3.612 20 0 IHADMM O=c1cc(CN[C@@H](Cc2ccccc2)[C@H](O)C(F)(F)F)c2cc(Cl)c([O-])cc2o1 ZINC001473749861 1126198648 /nfs/dbraw/zinc/19/86/48/1126198648.db2.gz KMKPEEHLELAONV-KXBFYZLASA-N -1 1 427.806 3.776 20 0 IHADMM C[C@@H]1CN(C)[C@@H](C)CN1c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC001164643166 719235299 /nfs/dbraw/zinc/23/52/99/719235299.db2.gz XRTZWAHKVJNGNR-LSDHHAIUSA-N -1 1 445.976 3.613 20 0 IHADMM C[C@@H]1CN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc(Cl)c2)[C@@H](C)CN1C ZINC001164635320 719236312 /nfs/dbraw/zinc/23/63/12/719236312.db2.gz PMDKGFMDQQCPHI-CABCVRRESA-N -1 1 445.976 3.613 20 0 IHADMM C[C@H]1CN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc(Cl)c2)[C@@H](C)CN1C ZINC001164635321 719236644 /nfs/dbraw/zinc/23/66/44/719236644.db2.gz PMDKGFMDQQCPHI-GJZGRUSLSA-N -1 1 445.976 3.613 20 0 IHADMM O=C([O-])[C@H](NC(=O)N[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1)C1CCCCC1 ZINC000780575868 939136773 /nfs/dbraw/zinc/13/67/73/939136773.db2.gz SKCGMFQXVJMDMW-QZTJIDSGSA-N -1 1 427.467 3.612 20 0 IHADMM O=C([O-])C1(NC(=O)c2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)CCC1 ZINC000537366298 939265833 /nfs/dbraw/zinc/26/58/33/939265833.db2.gz NSBKSYOGSBAKAW-UHFFFAOYSA-N -1 1 443.308 3.531 20 0 IHADMM CC(C)c1nn(C)c2sc(C(=O)N[C@@]3(C(=O)[O-])CCCN(Cc4ccccc4)C3)cc12 ZINC001123372091 939821424 /nfs/dbraw/zinc/82/14/24/939821424.db2.gz IFQGJUAPIUIMSE-QHCPKHFHSA-N -1 1 440.569 3.607 20 0 IHADMM C[C@@H]1CN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)CN1C ZINC001164643156 719236002 /nfs/dbraw/zinc/23/60/02/719236002.db2.gz XRTZWAHKVJNGNR-CABCVRRESA-N -1 1 445.976 3.613 20 0 IHADMM C[C@@H]1CN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc(Cl)c2)[C@H](C)CN1C ZINC001164635322 719236848 /nfs/dbraw/zinc/23/68/48/719236848.db2.gz PMDKGFMDQQCPHI-HUUCEWRRSA-N -1 1 445.976 3.613 20 0 IHADMM CN1CC[C@H](CNC(=O)N[C@@H](C(=O)[O-])C2CCCCC2)[C@@H]1c1ccc(Cl)c(F)c1 ZINC000780701440 939147223 /nfs/dbraw/zinc/14/72/23/939147223.db2.gz YHUBWTBEHATKTO-LZQZEXGQSA-N -1 1 425.932 3.805 20 0 IHADMM O=C(CSc1nc2ccccc2s1)N[C@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123372546 939822529 /nfs/dbraw/zinc/82/25/29/939822529.db2.gz OZQJPDLPRZHCKK-JOCHJYFZSA-N -1 1 441.578 3.624 20 0 IHADMM O=C(CSc1nc2ccccc2s1)N[C@@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123372548 939822589 /nfs/dbraw/zinc/82/25/89/939822589.db2.gz OZQJPDLPRZHCKK-QFIPXVFZSA-N -1 1 441.578 3.624 20 0 IHADMM O=C([O-])[C@H](Cn1ccc(C(F)(F)F)n1)NCc1cc(Cl)ccc1Br ZINC000426725801 1126083195 /nfs/dbraw/zinc/08/31/95/1126083195.db2.gz FBUCLUFEGPECGE-NSHDSACASA-N -1 1 426.620 3.561 20 0 IHADMM O=C(COC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)NCCC1=CCCCC1 ZINC000003311842 562934056 /nfs/dbraw/zinc/93/40/56/562934056.db2.gz WTJJJVBCORXPSM-UHFFFAOYSA-N -1 1 442.537 3.651 20 0 IHADMM C[C@H]1CN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)CN1C ZINC001164643158 719235663 /nfs/dbraw/zinc/23/56/63/719235663.db2.gz XRTZWAHKVJNGNR-GJZGRUSLSA-N -1 1 445.976 3.613 20 0 IHADMM O=C([O-])[C@@H](Cc1ccc2c(c1)OCCCO2)NCc1csc(COc2ccccc2)n1 ZINC000426728016 1126083607 /nfs/dbraw/zinc/08/36/07/1126083607.db2.gz SBUYOTUAPRYYDG-LJQANCHMSA-N -1 1 440.521 3.669 20 0 IHADMM O=C([O-])[C@@H](Cn1cc(Cl)cn1)NCc1csc(-c2ccc(C(F)(F)F)cc2)n1 ZINC001321113703 1126171291 /nfs/dbraw/zinc/17/12/91/1126171291.db2.gz OVSLHMXVWFEERK-CQSZACIVSA-N -1 1 430.839 3.922 20 0 IHADMM O=c1cc(CN[C@H](Cc2ccccc2)[C@@H](O)C(F)(F)F)c2cc(Cl)c([O-])cc2o1 ZINC001473749856 1126198565 /nfs/dbraw/zinc/19/85/65/1126198565.db2.gz KMKPEEHLELAONV-DNVCBOLYSA-N -1 1 427.806 3.776 20 0 IHADMM CN1CC[C@H](CNC(=O)N[C@H](C(=O)[O-])C2CCCCC2)[C@@H]1c1ccc(Cl)c(F)c1 ZINC000780701441 939147099 /nfs/dbraw/zinc/14/70/99/939147099.db2.gz YHUBWTBEHATKTO-MNEFBYGVSA-N -1 1 425.932 3.805 20 0 IHADMM Cc1oc(-c2cccs2)nc1C(=O)N[C@@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123268187 939817618 /nfs/dbraw/zinc/81/76/18/939817618.db2.gz PXEYUJZIKRCAHY-QFIPXVFZSA-N -1 1 425.510 3.561 20 0 IHADMM CN1CC[C@H](CNC(=O)N[C@H](C(=O)[O-])C2CCCCC2)[C@H]1c1ccc(Cl)c(F)c1 ZINC000780701439 939147292 /nfs/dbraw/zinc/14/72/92/939147292.db2.gz YHUBWTBEHATKTO-AYOQOUSVSA-N -1 1 425.932 3.805 20 0 IHADMM O=c1cc(CN[C@H](Cc2ccccc2)[C@H](O)C(F)(F)F)c2cc(Cl)c([O-])cc2o1 ZINC001473749853 1126198581 /nfs/dbraw/zinc/19/85/81/1126198581.db2.gz KMKPEEHLELAONV-BEFAXECRSA-N -1 1 427.806 3.776 20 0 IHADMM Cc1ccc(CN2CCOC3(CCN(c4nc[n-]c5nc(=S)sc4-5)CC3)C2)cc1 ZINC001164940218 721929638 /nfs/dbraw/zinc/92/96/38/721929638.db2.gz SOFKPRKJXIHYLG-UHFFFAOYSA-N -1 1 427.599 3.555 20 0 IHADMM O=C([O-])[C@]1(NC(=O)c2cnc(Cc3ccccc3)s2)CCCN(Cc2ccccc2)C1 ZINC001123372670 939822347 /nfs/dbraw/zinc/82/23/47/939822347.db2.gz ZHMRRAYMNBXXCK-DEOSSOPVSA-N -1 1 435.549 3.583 20 0 IHADMM Cc1ccc(OCc2nc(CN[C@H](Cc3ccc4c(c3)OCO4)C(=O)[O-])cs2)cc1 ZINC000426789733 1126090801 /nfs/dbraw/zinc/09/08/01/1126090801.db2.gz XHXIKRGNCOVFAN-GOSISDBHSA-N -1 1 426.494 3.545 20 0 IHADMM Cc1oc(-c2ccccc2F)nc1C(=O)N[C@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123272366 939818595 /nfs/dbraw/zinc/81/85/95/939818595.db2.gz YVEYAJWHTDMORY-XMMPIXPASA-N -1 1 437.471 3.638 20 0 IHADMM O=c1cc(CN[C@@H](Cc2ccccc2)[C@@H](O)C(F)(F)F)c2cc(Cl)c([O-])cc2o1 ZINC001473749859 1126198635 /nfs/dbraw/zinc/19/86/35/1126198635.db2.gz KMKPEEHLELAONV-HNAYVOBHSA-N -1 1 427.806 3.776 20 0 IHADMM O=C([O-])[C@@H](Cc1ccc2c(c1)OCO2)NCc1csc(COc2ccc(Cl)cc2)n1 ZINC000426774750 1126089873 /nfs/dbraw/zinc/08/98/73/1126089873.db2.gz WDOFHJMOPYKJHL-QGZVFWFLSA-N -1 1 446.912 3.890 20 0 IHADMM O=C(Nc1nccs1)c1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1 ZINC000016641401 563020937 /nfs/dbraw/zinc/02/09/37/563020937.db2.gz KYTUWQYWJJBRSA-UHFFFAOYSA-N -1 1 438.328 3.959 20 0 IHADMM O=C(Nc1nc[nH]n1)c1cc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)ccc1Cl ZINC000012508182 527529278 /nfs/dbraw/zinc/52/92/78/527529278.db2.gz ZHKRTFOLXZJSJY-UHFFFAOYSA-N -1 1 445.810 3.530 20 0 IHADMM O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC(c2ncn3cc(-c4ccoc4)ccc23)C1 ZINC001165015246 721768375 /nfs/dbraw/zinc/76/83/75/721768375.db2.gz JIDUDJRIUFQTND-UHFFFAOYSA-N -1 1 445.813 3.885 20 0 IHADMM Cc1ccc(-c2nc(C(=O)N[C@@]3(C(=O)[O-])CCCN(Cc4ccccc4)C3)cs2)o1 ZINC001123269508 939818950 /nfs/dbraw/zinc/81/89/50/939818950.db2.gz ZDCAZOMOYRCREY-QFIPXVFZSA-N -1 1 425.510 3.561 20 0 IHADMM O=C([O-])[C@H](Cc1ccc2c(c1)OCCCO2)NCc1csc(COc2ccccc2)n1 ZINC000426728015 1126083629 /nfs/dbraw/zinc/08/36/29/1126083629.db2.gz SBUYOTUAPRYYDG-IBGZPJMESA-N -1 1 440.521 3.669 20 0 IHADMM O=C([O-])[C@@H](Cc1ccc(F)cc1)NCc1ncc(Br)cc1Br ZINC000426730500 1126084099 /nfs/dbraw/zinc/08/40/99/1126084099.db2.gz LKVGDUIYJNXNKV-CYBMUJFWSA-N -1 1 432.087 3.531 20 0 IHADMM O=C([O-])[C@@H](NC(=O)N[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1)C1CCCCC1 ZINC000780575873 939136806 /nfs/dbraw/zinc/13/68/06/939136806.db2.gz SKCGMFQXVJMDMW-ROUUACIJSA-N -1 1 427.467 3.612 20 0 IHADMM COc1cccc(S(=O)(=O)Nc2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)c1 ZINC000061947370 563151427 /nfs/dbraw/zinc/15/14/27/563151427.db2.gz BAQORPODJXBEJX-UHFFFAOYSA-N -1 1 429.338 3.808 20 0 IHADMM Cc1oc(-c2ccccc2F)nc1C(=O)N[C@@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123272365 939818663 /nfs/dbraw/zinc/81/86/63/939818663.db2.gz YVEYAJWHTDMORY-DEOSSOPVSA-N -1 1 437.471 3.638 20 0 IHADMM C[C@@H]1CN(C)[C@@H](C)CN1c1nc2ccccc2nc1[N-]S(=O)(=O)c1cccc(Cl)c1 ZINC001164635324 719236545 /nfs/dbraw/zinc/23/65/45/719236545.db2.gz PMDKGFMDQQCPHI-LSDHHAIUSA-N -1 1 445.976 3.613 20 0 IHADMM Cc1ccc(-c2nc(C(=O)N[C@]3(C(=O)[O-])CCCN(Cc4ccccc4)C3)cs2)o1 ZINC001123269506 939818396 /nfs/dbraw/zinc/81/83/96/939818396.db2.gz ZDCAZOMOYRCREY-JOCHJYFZSA-N -1 1 425.510 3.561 20 0 IHADMM O=C([O-])C1(NC(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)CCC1 ZINC000537366219 939265638 /nfs/dbraw/zinc/26/56/38/939265638.db2.gz LQNDPCNHRGQRKF-UHFFFAOYSA-N -1 1 443.308 3.531 20 0 IHADMM O=C([O-])[C@H](Cn1cc(Cl)cn1)NCc1csc(-c2ccc(C(F)(F)F)cc2)n1 ZINC001321113702 1126171192 /nfs/dbraw/zinc/17/11/92/1126171192.db2.gz OVSLHMXVWFEERK-AWEZNQCLSA-N -1 1 430.839 3.922 20 0 IHADMM