smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(Cc2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)ccc1O ZINC000001427445 204007229 /nfs/dbraw/zinc/00/72/29/204007229.db2.gz OGCBIGOFBUQONP-CQSZACIVSA-N 0 2 354.362 1.838 50 0 FDAALN COc1cc(Cc2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)ccc1O ZINC000001427445 204007232 /nfs/dbraw/zinc/00/72/32/204007232.db2.gz OGCBIGOFBUQONP-CQSZACIVSA-N 0 2 354.362 1.838 50 0 FDAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnccn3)cc2)no1 ZINC000002818834 204061021 /nfs/dbraw/zinc/06/10/21/204061021.db2.gz ZLMOXBFILBLEBV-UHFFFAOYSA-N 0 2 359.367 1.826 50 0 FDAALN COC(=O)c1sccc1NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 ZINC000009338455 204364531 /nfs/dbraw/zinc/36/45/31/204364531.db2.gz QTLWDQFSFMWQRL-UHFFFAOYSA-N 0 2 354.365 1.770 50 0 FDAALN O=S(=O)(Nc1cnn(C[C@H]2CCCO2)c1)c1cccc2nsnc21 ZINC000036398026 205015559 /nfs/dbraw/zinc/01/55/59/205015559.db2.gz LFRQPOUIZJQTJI-LLVKDONJSA-N 0 2 365.440 1.868 50 0 FDAALN COC(=O)c1ccc(NS(=O)(=O)c2c(C)nc3sc(C)nn32)cc1 ZINC000065183685 205321525 /nfs/dbraw/zinc/32/15/25/205321525.db2.gz UCFWZNIRGJAGOZ-UHFFFAOYSA-N 0 2 366.424 1.995 50 0 FDAALN CN(CCc1ccccn1)c1[nH+]cccc1CNC(=O)c1cc(=O)[nH][n-]1 ZINC000067804433 205392675 /nfs/dbraw/zinc/39/26/75/205392675.db2.gz AFGIGIOEWUCSBG-UHFFFAOYSA-N 0 2 352.398 1.514 50 0 FDAALN Cc1ccccc1-n1nnnc1C1([N@@H+]2C[C@@H](O)C[C@H]2C(=O)[O-])CCCCC1 ZINC000106017844 206232348 /nfs/dbraw/zinc/23/23/48/206232348.db2.gz GMLDUIVPLYJQHJ-HOCLYGCPSA-N 0 2 371.441 1.650 50 0 FDAALN Cc1ccccc1-n1nnnc1C1([N@H+]2C[C@@H](O)C[C@H]2C(=O)[O-])CCCCC1 ZINC000106017844 206232351 /nfs/dbraw/zinc/23/23/51/206232351.db2.gz GMLDUIVPLYJQHJ-HOCLYGCPSA-N 0 2 371.441 1.650 50 0 FDAALN COC(=O)C[C@H](c1cnn(C)c1)c1c(O)nc2ccc(Cl)cn2c1=O ZINC000205970165 206337062 /nfs/dbraw/zinc/33/70/62/206337062.db2.gz IVLBOHHXIHNMQF-LLVKDONJSA-N 0 2 362.773 1.482 50 0 FDAALN Cc1cccn2cc(CNC(=O)CC[C@@]3(CCC(=O)[O-])CCC(=O)N3)[nH+]c12 ZINC000218726362 206373509 /nfs/dbraw/zinc/37/35/09/206373509.db2.gz OKVNGDHIHDYKSA-IBGZPJMESA-N 0 2 372.425 1.553 50 0 FDAALN Cc1cc(CNc2nc(N3CCOCC3)c(C(C)(C)C(=O)[O-])c[nH+]2)n(C)n1 ZINC000096135895 132219790 /nfs/dbraw/zinc/21/97/90/132219790.db2.gz SJISHZDWKWEWIB-UHFFFAOYSA-N 0 2 374.445 1.329 50 0 FDAALN O=C([O-])c1ccc(N2CCn3nc(CNC(=O)C4CCCC4)cc3C2)[nH+]c1 ZINC000299797114 132300550 /nfs/dbraw/zinc/30/05/50/132300550.db2.gz PPIQRNRHXGOTMN-UHFFFAOYSA-N 0 2 369.425 1.803 50 0 FDAALN CC1(C)CN(C(=O)CSc2n[nH]c(=O)[nH]2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 ZINC000367243127 260015244 /nfs/dbraw/zinc/01/52/44/260015244.db2.gz HUEFYUSEMPRRNG-GDLVEWKHSA-N 0 2 352.460 1.799 50 0 FDAALN Cc1cc(=O)n2nc(CC(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2n1 ZINC000009304533 518501761 /nfs/dbraw/zinc/50/17/61/518501761.db2.gz GRNMGDNQTXURHP-UHFFFAOYSA-N 0 2 365.437 1.750 50 0 FDAALN CCOC(=O)C=Cc1ccc(NC(=O)CCn2[nH]c(=O)ccc2=O)cc1 ZINC000014114009 518676126 /nfs/dbraw/zinc/67/61/26/518676126.db2.gz BYMQUFSMXAXUBH-BJMVGYQFSA-N 0 2 357.366 1.142 50 0 FDAALN CC(=O)NCc1ccc(C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cc1 ZINC000030031930 519344910 /nfs/dbraw/zinc/34/49/10/519344910.db2.gz OILUNAOTNNRLEC-UHFFFAOYSA-N 0 2 370.434 1.893 50 0 FDAALN CN1c2ccccc2[C@@]2(CCCN(C(=O)CCc3cc(=O)[nH]o3)C2)C1=O ZINC000072154434 522180605 /nfs/dbraw/zinc/18/06/05/522180605.db2.gz NFJIXCVZIOHRBR-IBGZPJMESA-N 0 2 355.394 1.850 50 0 FDAALN COc1ccnc(N2CCC(Oc3ccc(C)[nH+]c3C)(C(=O)[O-])CC2)n1 ZINC000072469363 522289556 /nfs/dbraw/zinc/28/95/56/522289556.db2.gz VLQCTWWBVOLWEM-UHFFFAOYSA-N 0 2 358.398 2.000 50 0 FDAALN O=S(=O)(Nc1ccccn1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000095950220 525110829 /nfs/dbraw/zinc/11/08/29/525110829.db2.gz OUWVCPFXIACLKW-UHFFFAOYSA-N 0 2 367.452 1.667 50 0 FDAALN O=c1[nH]c(O)c(C2=NN[C@H](c3cccs3)C2)c(=O)n1Cc1ccccc1 ZINC000101762500 525252099 /nfs/dbraw/zinc/25/20/99/525252099.db2.gz JWZBSLACWXRMPS-LBPRGKRZSA-N 0 2 368.418 1.791 50 0 FDAALN O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=NN[C@H](c2cccs2)C1 ZINC000101762500 525252110 /nfs/dbraw/zinc/25/21/10/525252110.db2.gz JWZBSLACWXRMPS-LBPRGKRZSA-N 0 2 368.418 1.791 50 0 FDAALN COc1ccc(OC)c([C@@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=NN2)c1 ZINC000101763358 525252616 /nfs/dbraw/zinc/25/26/16/525252616.db2.gz HONNARIPOCCKTR-JTQLQIEISA-N 0 2 362.411 1.604 50 0 FDAALN COc1ccc(OC)c([C@@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=NN2)c1 ZINC000101763358 525252620 /nfs/dbraw/zinc/25/26/20/525252620.db2.gz HONNARIPOCCKTR-JTQLQIEISA-N 0 2 362.411 1.604 50 0 FDAALN CC(C)[C@@H](NC(=O)CCc1n[nH]c(=O)[nH]c1=O)c1nc2ccccc2n1C ZINC000252571675 537251002 /nfs/dbraw/zinc/25/10/02/537251002.db2.gz YHJWQDGKUURRBH-OAHLLOKOSA-N 0 2 370.413 1.616 50 0 FDAALN CN1CC[N@H+](Cc2cc(-c3ccccn3)ccc2OCC(=O)[O-])C[C@H]1CO ZINC000225326408 537544328 /nfs/dbraw/zinc/54/43/28/537544328.db2.gz DLVFNFOXXKDKQC-KRWDZBQOSA-N 0 2 371.437 1.320 50 0 FDAALN CN1CC[N@@H+](Cc2cc(-c3ccccn3)ccc2OCC(=O)[O-])C[C@H]1CO ZINC000225326408 537544331 /nfs/dbraw/zinc/54/43/31/537544331.db2.gz DLVFNFOXXKDKQC-KRWDZBQOSA-N 0 2 371.437 1.320 50 0 FDAALN CCOc1ccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)COC)cc1 ZINC000101802346 570824321 /nfs/dbraw/zinc/82/43/21/570824321.db2.gz QQBMOFKTNJVZMA-UHFFFAOYSA-N 0 2 371.397 1.304 50 0 FDAALN Cc1nn2c(nc(C)c(CCC(=O)N[C@H](CO)Cc3ccccc3)c2=O)[nH]1 ZINC000252539654 571283109 /nfs/dbraw/zinc/28/31/09/571283109.db2.gz OGPOUODLLDDSDG-HNNXBMFYSA-N 0 2 369.425 1.099 50 0 FDAALN NS(=O)(=O)C[C@@H]1CCN(C(=O)c2c[nH]c3cc(Cl)ccc3c2=O)C1 ZINC000299799909 223103328 /nfs/dbraw/zinc/10/33/28/223103328.db2.gz VWFPLLLCBYOHMJ-SECBINFHSA-N 0 2 369.830 1.344 50 0 FDAALN OCCNc1nc([N-]c2nc(-c3ccccc3)cs2)nc(NCCO)[nH+]1 ZINC000003618533 204109121 /nfs/dbraw/zinc/10/91/21/204109121.db2.gz KDDAKAHBWONUMG-UHFFFAOYSA-N 0 2 373.442 1.547 50 0 FDAALN COc1ccccc1-n1c(=O)[nH]c(=O)c([C@H]2OC(=O)c3ccccc32)c1O ZINC000005704423 204222479 /nfs/dbraw/zinc/22/24/79/204222479.db2.gz YVXSYQUIGRJIJC-HNNXBMFYSA-N 0 2 366.329 1.500 50 0 FDAALN CCn1ncc(C[NH+]2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)c1C ZINC000036611032 205016769 /nfs/dbraw/zinc/01/67/69/205016769.db2.gz ZUWQXQUSKVYBMC-DLBZAZTESA-N 0 2 362.474 1.747 50 0 FDAALN COc1cc(-c2nnc(CCC(=O)NC3CC3)c(=O)[nH]2)cc(OC)c1OC ZINC000040426197 205070051 /nfs/dbraw/zinc/07/00/51/205070051.db2.gz WRZDBFDNZQWRAO-UHFFFAOYSA-N 0 2 374.397 1.481 50 0 FDAALN Cc1ccc(O)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1 ZINC000040152685 205059930 /nfs/dbraw/zinc/05/99/30/205059930.db2.gz FBAQSDHVERHLII-UHFFFAOYSA-N 0 2 370.452 1.752 50 0 FDAALN Cc1ccc(OC[C@H]2CCCN(C(=O)Cn3[nH]c(=O)ccc3=O)C2)cc1 ZINC000055212019 205211337 /nfs/dbraw/zinc/21/13/37/205211337.db2.gz ICRVJAKKSDGMPW-HNNXBMFYSA-N 0 2 357.410 1.575 50 0 FDAALN Cc1nn2c(ncc(C(=O)NCCc3nc4c(s3)CCCC4)c2=O)[nH]1 ZINC000222369847 205365340 /nfs/dbraw/zinc/36/53/40/205365340.db2.gz NKYJOIYDPXVGRH-UHFFFAOYSA-N 0 2 358.427 1.034 50 0 FDAALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C(=O)N[C@@H](C)c1nncn1C ZINC000155528006 206221858 /nfs/dbraw/zinc/22/18/58/206221858.db2.gz RVSPZULTMDGXSP-GXFFZTMASA-N 0 2 360.805 1.685 50 0 FDAALN Cc1nc2sc([C@H](c3ccccc3)N3CC[NH+](CCO)CC3)c([O-])n2n1 ZINC000022458764 206378608 /nfs/dbraw/zinc/37/86/08/206378608.db2.gz SKFIRZNFQIBLAS-HNNXBMFYSA-N 0 2 373.482 1.504 50 0 FDAALN CN(Cc1cnn(C)c1)c1nc(N2CCOCC2)c(C(C)(C)C(=O)[O-])c[nH+]1 ZINC000096164801 132221394 /nfs/dbraw/zinc/22/13/94/132221394.db2.gz GBTJQAIQYUEJAK-UHFFFAOYSA-N 0 2 374.445 1.045 50 0 FDAALN O=C([O-])c1cnn2cc(C[NH+]3CCN(c4ccccc4F)CC3)cnc12 ZINC000252481336 132292113 /nfs/dbraw/zinc/29/21/13/132292113.db2.gz CJEBPENWDUVHFR-UHFFFAOYSA-N 0 2 355.373 1.889 50 0 FDAALN O=C([O-])c1cccnc1SCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000010434331 518536436 /nfs/dbraw/zinc/53/64/36/518536436.db2.gz LVNIOHIHFRCMRK-UHFFFAOYSA-N 0 2 358.423 1.616 50 0 FDAALN CCCOc1cccc(-c2nnc(CCC(=O)NCCOC)c(=O)[nH]2)c1 ZINC000034765289 519596466 /nfs/dbraw/zinc/59/64/66/519596466.db2.gz LHOHBBASNLUVND-UHFFFAOYSA-N 0 2 360.414 1.728 50 0 FDAALN Cc1csc(S(=O)(=O)N2CCC(C(=O)[O-])(n3cc[nH+]c3)CC2)c1 ZINC000072432457 522268599 /nfs/dbraw/zinc/26/85/99/522268599.db2.gz PWSJCZAIBABZLQ-UHFFFAOYSA-N 0 2 355.441 1.518 50 0 FDAALN COc1ccc2c(cc(C(=O)N3Cc4[nH+]c[nH]c4C[C@H]3C(=O)[O-])n2C)c1 ZINC000095522805 525101610 /nfs/dbraw/zinc/10/16/10/525101610.db2.gz OPZSMEWBDFVSLI-INIZCTEOSA-N 0 2 354.366 1.562 50 0 FDAALN COc1ccc2c(cc(C(=O)N3Cc4[nH]c[nH+]c4C[C@H]3C(=O)[O-])n2C)c1 ZINC000095522805 525101617 /nfs/dbraw/zinc/10/16/17/525101617.db2.gz OPZSMEWBDFVSLI-INIZCTEOSA-N 0 2 354.366 1.562 50 0 FDAALN O=S(=O)(Nc1nc2ccc(Br)cn2n1)c1cccnc1 ZINC000097164866 525177634 /nfs/dbraw/zinc/17/76/34/525177634.db2.gz DHRRQZXHAAXMJM-UHFFFAOYSA-N 0 2 354.189 1.688 50 0 FDAALN Cc1cc(C)c2[nH]c(C[N@@H+]3Cc4[nH]cnc4C[C@@H]3C(=O)[O-])cc(=O)c2c1 ZINC000097527407 525186575 /nfs/dbraw/zinc/18/65/75/525186575.db2.gz UNPNYAVERULOPM-MRXNPFEDSA-N 0 2 352.394 1.880 50 0 FDAALN Cc1cc(C)c2[nH]c(C[N@H+]3Cc4[nH]cnc4C[C@@H]3C(=O)[O-])cc(=O)c2c1 ZINC000097527407 525186579 /nfs/dbraw/zinc/18/65/79/525186579.db2.gz UNPNYAVERULOPM-MRXNPFEDSA-N 0 2 352.394 1.880 50 0 FDAALN COCCCN1C(=O)NC(=O)C(=C(O)C=Cc2ccc(OC)cc2)C1=O ZINC000101378496 525221189 /nfs/dbraw/zinc/22/11/89/525221189.db2.gz NCIMJPOSHPTNQD-XOYPXTSZSA-N 0 2 360.366 1.635 50 0 FDAALN C[NH+]1CCN(c2c(F)cc3c(c2F)N(CCF)C[C@@H](C(=O)[O-])C3=O)CC1 ZINC000021985219 536417772 /nfs/dbraw/zinc/41/77/72/536417772.db2.gz NXMDNIYZQTTZFR-LLVKDONJSA-N 0 2 371.359 1.390 50 0 FDAALN O=C1[C@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC2=C(O)N1c1ccccc1 ZINC000618257479 555600350 /nfs/dbraw/zinc/60/03/50/555600350.db2.gz XIXUVUSILNNJTF-JSGCOSHPSA-N 0 2 365.393 1.624 50 0 FDAALN O=c1c2c(nc3cc[nH]n31)CCN(S(=O)(=O)c1ccc3c(c1)CCC3)C2 ZINC000102990753 570861527 /nfs/dbraw/zinc/86/15/27/570861527.db2.gz UVIMQQKJVALGPE-UHFFFAOYSA-N 0 2 370.434 1.258 50 0 FDAALN COc1ccc(N2CC(=O)C(C(=O)N3CCC[C@]4(CNC(=O)O4)C3)=N2)cc1 ZINC000372708969 571150128 /nfs/dbraw/zinc/15/01/28/571150128.db2.gz YFKMMYCPRXLPPZ-SFHVURJKSA-N 0 2 372.381 1.301 50 0 FDAALN COc1ccc(-c2nc(S(=O)(=O)Cc3nnc(C)n3C3CC3)n[nH]2)cc1 ZINC000195120972 788308799 /nfs/dbraw/zinc/30/87/99/788308799.db2.gz QLGRPQBPJILWKK-UHFFFAOYSA-N 0 2 374.426 1.689 50 0 FDAALN C[C@@H](Oc1ccccc1C[NH+]1CCN(Cc2nccn2C)CC1)C(=O)[O-] ZINC000828445695 924893947 /nfs/dbraw/zinc/89/39/47/924893947.db2.gz RBESQHMYCHGHJF-OAHLLOKOSA-N 0 2 358.442 1.590 50 0 FDAALN C[C@@H](c1nnnn1C)S(=O)(=O)c1n[nH]c(-c2ccc3c(c2)CCC3)n1 ZINC000195210811 178247683 /nfs/dbraw/zinc/24/76/83/178247683.db2.gz YBCJYPPANVPUHS-VIFPVBQESA-N 0 2 359.415 1.019 50 0 FDAALN O=C(CSc1nc(O)c(-c2ccccc2)c(=O)[nH]1)Nc1nncs1 ZINC000002971508 204071285 /nfs/dbraw/zinc/07/12/85/204071285.db2.gz GYFASDYUFCNCRG-UHFFFAOYSA-N 0 2 361.408 1.006 50 0 FDAALN O=C(CSC1=NC(=O)[C@@H](c2ccccc2)C(=O)N1)Nc1nncs1 ZINC000002971508 204071290 /nfs/dbraw/zinc/07/12/90/204071290.db2.gz GYFASDYUFCNCRG-UHFFFAOYSA-N 0 2 361.408 1.006 50 0 FDAALN O=C([O-])[C@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000005351018 204204306 /nfs/dbraw/zinc/20/43/06/204204306.db2.gz PHECOESRCLEZGF-HOTGVXAUSA-N 0 2 374.437 1.951 50 0 FDAALN 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