smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=CCC[C@@H](C)C1=C([O-])C(=O)C(C)=C(c2c(I)c(=O)n(C)c(=O)n2C)C1=O ZINC000003597232 561682138 /nfs/dbraw/zinc/68/21/38/561682138.db2.gz RWDRBUSKAHPDMC-LLVKDONJSA-N -1 1 512.344 2.809 1 30 KFEFMM O=C(NCCc1ccc(Br)cc1)[C@H](CC#Cc1ccc(F)cc1F)NC[P@@](=O)([O-])O ZINC000013779393 561728744 /nfs/dbraw/zinc/72/87/44/561728744.db2.gz HBVPPCWYEOLLHL-IBGZPJMESA-N -1 1 501.264 2.921 1 30 KFEFMM COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)[O-])c(C#N)c4)cc3o2)cc1 ZINC000014980337 561752848 /nfs/dbraw/zinc/75/28/48/561752848.db2.gz NNFRKDPIXARSJH-UHFFFAOYSA-N -1 1 557.515 2.953 1 30 KFEFMM CC[C@H](C)[C@H]([N-]S(=O)(=O)c1cc(Br)c(Br)s1)C(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(=O)NO ZINC000026501267 561795579 /nfs/dbraw/zinc/79/55/79/561795579.db2.gz JLIGEJJOUUBVBO-NUTKFTJISA-N -1 1 670.402 2.883 1 30 KFEFMM CC[C@H](C)[C@H]([N-]S(=O)(=O)c1cc(Br)c(Br)s1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO ZINC000026569240 561797675 /nfs/dbraw/zinc/79/76/75/561797675.db2.gz YHXYBKTUMVXYMZ-QWRKXWFKSA-N -1 1 604.368 2.656 1 30 KFEFMM CC[C@H](C)[C@H]([N-]S(=O)(=O)c1cc(Br)c(Br)s1)C(=O)N[C@H](Cc1cscn1)C(=O)NO ZINC000026569244 561797757 /nfs/dbraw/zinc/79/77/57/561797757.db2.gz YHXYBKTUMVXYMZ-KDDOJWQBSA-N -1 1 604.368 2.656 1 30 KFEFMM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSC/C(=N/[O-])c1ccccc1)C(=O)NO ZINC000026997164 561833380 /nfs/dbraw/zinc/83/33/80/561833380.db2.gz SRZDPHWYVHVPRF-LOCXMCBZSA-N -1 1 528.675 2.856 1 30 KFEFMM CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSC/C(=N/[O-])c1ccccc1)C(=O)NO ZINC000027088638 561836809 /nfs/dbraw/zinc/83/68/09/561836809.db2.gz ASJSXGQYBOTJQX-AMIWDGMXSA-N -1 1 514.648 2.595 1 30 KFEFMM CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)N[C@@H](CC(=O)Nc3nn[n-]n3)C1=O)C2 ZINC000027322249 561852833 /nfs/dbraw/zinc/85/28/33/561852833.db2.gz LXZVQPDYNODQLZ-LIWGRTDTSA-N -1 1 610.741 2.603 1 30 KFEFMM CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)N[C@@H](CC(=O)Nc3nnn[n-]3)C1=O)C2 ZINC000027322249 561852831 /nfs/dbraw/zinc/85/28/31/561852831.db2.gz LXZVQPDYNODQLZ-LIWGRTDTSA-N -1 1 610.741 2.603 1 30 KFEFMM CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)N[C@H](CC(=O)Nc3nn[n-]n3)C1=O)C2 ZINC000027322254 561852818 /nfs/dbraw/zinc/85/28/18/561852818.db2.gz LXZVQPDYNODQLZ-UFMPZGBOSA-N -1 1 610.741 2.603 1 30 KFEFMM CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)N[C@H](CC(=O)Nc3nnn[n-]3)C1=O)C2 ZINC000027322254 561852816 /nfs/dbraw/zinc/85/28/16/561852816.db2.gz LXZVQPDYNODQLZ-UFMPZGBOSA-N -1 1 610.741 2.603 1 30 KFEFMM COc1ccc(/C(CN2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn5c4c3OC[C@@H]5C)CC2)=N/O)cc1 ZINC000028712706 561953261 /nfs/dbraw/zinc/95/32/61/561953261.db2.gz FLSSAEIBFVPQOT-DIGIQAAXSA-N -1 1 510.522 2.801 1 30 KFEFMM C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC)c2nn[nH]n2)C(=O)[O-])cc1)[C@@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000029562128 562033495 /nfs/dbraw/zinc/03/34/95/562033495.db2.gz CNEZQNRZOPCDHP-CMTIAEDTSA-N -1 1 625.690 2.905 1 30 KFEFMM C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC)c2nn[nH]n2)C(=O)[O-])cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000029562133 562033450 /nfs/dbraw/zinc/03/34/50/562033450.db2.gz CNEZQNRZOPCDHP-OBDYRVMHSA-N -1 1 625.690 2.905 1 30 KFEFMM CCOC(=O)c1cc(C#N)c(N2CCN(C([O-])=NS(=O)(=O)c3ccc(Cl)s3)C[C@@H]2C)nc1C ZINC000038228800 562070633 /nfs/dbraw/zinc/07/06/33/562070633.db2.gz CSJGQSBCSQFHSP-LBPRGKRZSA-N -1 1 512.013 2.967 1 30 KFEFMM CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)[N-]S(=O)(=O)c3ccc(Cl)s3)C[C@@H]2C)nc1C ZINC000038228800 562070632 /nfs/dbraw/zinc/07/06/32/562070632.db2.gz CSJGQSBCSQFHSP-LBPRGKRZSA-N -1 1 512.013 2.967 1 30 KFEFMM CCOC(=O)c1cc(C#N)c(N2CCN(C([O-])=NS(=O)(=O)c3ccc(Cl)s3)C[C@H]2C)nc1C ZINC000038228802 562070657 /nfs/dbraw/zinc/07/06/57/562070657.db2.gz CSJGQSBCSQFHSP-GFCCVEGCSA-N -1 1 512.013 2.967 1 30 KFEFMM CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)[N-]S(=O)(=O)c3ccc(Cl)s3)C[C@H]2C)nc1C ZINC000038228802 562070655 /nfs/dbraw/zinc/07/06/55/562070655.db2.gz CSJGQSBCSQFHSP-GFCCVEGCSA-N -1 1 512.013 2.967 1 30 KFEFMM CCOC(=O)c1cc(C#N)c(N2CCN(C([O-])=NS(=O)(=O)c3ccccc3)CC2)nc1C(F)(F)F ZINC000038246507 562070640 /nfs/dbraw/zinc/07/06/40/562070640.db2.gz RVOZZBFXTUFWAQ-UHFFFAOYSA-N -1 1 511.482 2.574 1 30 KFEFMM CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)[N-]S(=O)(=O)c3ccccc3)CC2)nc1C(F)(F)F ZINC000038246507 562070639 /nfs/dbraw/zinc/07/06/39/562070639.db2.gz RVOZZBFXTUFWAQ-UHFFFAOYSA-N -1 1 511.482 2.574 1 30 KFEFMM C/C=C/C=C/c1cc2cc3c(c([O-])c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C2=C(C1=O)C(=O)c1c(O)c(OCCN(C)C)cc(O)c1C2=O ZINC000043524543 562649080 /nfs/dbraw/zinc/64/90/80/562649080.db2.gz AZWRTFYUATVFHX-NIHAGLRWSA-N -1 1 596.592 2.886 1 30 KFEFMM C/C=C/C=C/c1cc2cc3c(c([O-])c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C2=C(C1=O)C(=O)c1c(O)c(N3CCOCC3)cc(O)c1C2=O ZINC000044052500 562651796 /nfs/dbraw/zinc/65/17/96/562651796.db2.gz MTDIGGNCCXONEH-GMQUUGCISA-N -1 1 594.576 2.782 1 30 KFEFMM Cc1cc(O)c2c(c1)[C@H](O)[C@]13CC4=CC(=O)c5c(O)c6c(cc5=C4[C@H]1C=C[C@@H](O)[C@H]3OC2=O)C(=O)C=CC=6[O-] ZINC000044405455 562656642 /nfs/dbraw/zinc/65/66/42/562656642.db2.gz WGEIKMSFUNZLPG-IHHAGJFESA-N -1 1 526.497 2.766 1 30 KFEFMM COc1cc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N=C([O-])NC3CCC(C)CC3)cc2)ccc1NC(C)=O ZINC000049878317 562690548 /nfs/dbraw/zinc/69/05/48/562690548.db2.gz ACXJGFDVHGRMNG-UHFFFAOYSA-N -1 1 566.702 2.946 1 30 KFEFMM COc1cc(S(=O)(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCC(C)CC3)cc2)ccc1NC(C)=O ZINC000049878317 562690547 /nfs/dbraw/zinc/69/05/47/562690547.db2.gz ACXJGFDVHGRMNG-UHFFFAOYSA-N -1 1 566.702 2.946 1 30 KFEFMM COc1c(N2CCC[C@H](N(C)CCN3c4ccccc4/C(=N/NC(N)=S)C3=O)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000058650162 562701307 /nfs/dbraw/zinc/70/13/07/562701307.db2.gz PAMSOSARJJQNEZ-WHPBYYJBSA-N -1 1 617.732 2.528 1 30 KFEFMM COc1c(N2CCC[C@@H](N(C)CCN3c4ccccc4/C(=N/NC(N)=S)C3=O)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000064436552 562705197 /nfs/dbraw/zinc/70/51/97/562705197.db2.gz PAMSOSARJJQNEZ-ULHHHGMTSA-N -1 1 617.732 2.528 1 30 KFEFMM CNC(=O)Nc1cc(Br)cc(NC(=O)[N-]S(=O)(=O)c2cc(C)c(CCOC)s2)n1 ZINC000071410826 562720130 /nfs/dbraw/zinc/72/01/30/562720130.db2.gz OKYOPMCSUZGIPB-UHFFFAOYSA-N -1 1 506.404 2.869 1 30 in-vitro KFEFMM CNC(=O)Nc1cc(Br)cc(NC([O-])=NS(=O)(=O)c2cc(C)c(CCOC)s2)n1 ZINC000071410826 562720129 /nfs/dbraw/zinc/72/01/29/562720129.db2.gz OKYOPMCSUZGIPB-UHFFFAOYSA-N -1 1 506.404 2.869 1 30 in-vitro KFEFMM COc1c(N2CCC[C@@H](N(C)CCN3c4ccc(F)cc4/C(=N/NC(N)=S)C3=O)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000072130117 562726649 /nfs/dbraw/zinc/72/66/49/562726649.db2.gz JAOUUWGCFHMXAV-JQMITJAESA-N -1 1 635.722 2.667 1 30 KFEFMM CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(N3CCC3)C(=C[C@@H](C)C[C@H](OC)[C@H](OC(=O)[N-]S(=O)(=O)NC(C)C)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000095542363 562756708 /nfs/dbraw/zinc/75/67/08/562756708.db2.gz DMJMHHVFUKGLHI-KLYMKXHCSA-N -1 1 749.884 2.649 1 30 KFEFMM C[C@H]1O[C@@H](c2ccc3c(c2[O-])C(=O)C2=C(C3=O)[C@@]3(O)C(=O)C[C@](C)(O[C@H]4CC[C@H](O[C@H]5CCC(=O)[C@H](C)O5)[C@H](C)O4)C[C@@]3(O)C=C2)C[C@@H](O)[C@@H]1O[C@H]1C=CC(=O)[C@H](C)O1 ZINC000095551706 562760402 /nfs/dbraw/zinc/76/04/02/562760402.db2.gz VWFXKMIXHGVTNY-USAPNZCCSA-N -1 1 822.857 2.708 1 30 KFEFMM C[C@H]1O[C@@H](c2ccc3c(c2[O-])C(=O)C2=C(C3=O)[C@@]3(O)C(=O)C[C@](C)(O[C@H]4CC[C@H](O[C@H]5C=CC(=O)[C@H](C)O5)[C@H](C)O4)C[C@@]3(O)C=C2)C[C@@H](O)[C@@H]1O[C@H]1CCC(=O)[C@H](C)O1 ZINC000095551714 562760417 /nfs/dbraw/zinc/76/04/17/562760417.db2.gz IPDYHZBTJPZFHQ-USAPNZCCSA-N -1 1 822.857 2.708 1 30 KFEFMM CCOc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C(=O)[O-])cc(OCC)c1OCC ZINC000095560417 562763033 /nfs/dbraw/zinc/76/30/33/562763033.db2.gz MFCFAFTVODTYQZ-FDVSRXAVSA-N -1 1 564.599 2.822 1 30 KFEFMM COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000095562514 562763731 /nfs/dbraw/zinc/76/37/31/562763731.db2.gz OCLASTRUWMWJRA-UHFFFAOYSA-N -1 1 533.628 2.625 1 30 KFEFMM NC(=O)CNC(=NS(=O)(=O)c1ccc([O-])cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000095574764 562770056 /nfs/dbraw/zinc/77/00/56/562770056.db2.gz XRAAIAQPAUFUOM-NRFANRHFSA-N -1 1 511.991 2.669 1 30 KFEFMM NC(=O)CNC(=NS(=O)(=O)c1ccc([O-])cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000095574765 562770103 /nfs/dbraw/zinc/77/01/03/562770103.db2.gz XRAAIAQPAUFUOM-OAQYLSRUSA-N -1 1 511.991 2.669 1 30 KFEFMM CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3[O-])n2/N=C/c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095601020 562779447 /nfs/dbraw/zinc/77/94/47/562779447.db2.gz FPHGLMXSEUYOOG-MPHLVIKTSA-N -1 1 626.644 2.708 1 30 KFEFMM CC(C)CC[C@]1(O)c2ccccc2C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O ZINC000101829390 562812234 /nfs/dbraw/zinc/81/22/34/562812234.db2.gz XOHVPLMTZQHMGI-QHCPKHFHSA-N -1 1 519.601 2.747 1 30 KFEFMM CC[C@H](C)C=CC=CC=CC(O)=CC(=O)C1=C2C=C(C[C@H](O)CO)C(=CNCCCC[C@H](NC(C)=O)C(=O)[O-])C(=O)[C@]2(C)OC1=O ZINC000102017888 562812560 /nfs/dbraw/zinc/81/25/60/562812560.db2.gz VHONSWWTUKSODR-VHDDIKGVSA-N -1 1 640.730 2.810 1 30 KFEFMM CC[C@H](C)C=CC=CC=CC(O)=CC(=O)C1=C2C=C(C[C@H](O)CO)C(=CNCCCC[C@@H](NC(C)=O)C(=O)[O-])C(=O)[C@]2(C)OC1=O ZINC000102017896 562812571 /nfs/dbraw/zinc/81/25/71/562812571.db2.gz VHONSWWTUKSODR-LQVSAOCGSA-N -1 1 640.730 2.810 1 30 KFEFMM CO[C@H]1C2=CC(=O)C([O-])=C(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](OC)C[C@@H]1C)C2=O ZINC000103137239 562814442 /nfs/dbraw/zinc/81/44/42/562814442.db2.gz JPFKXBRAIMKSHO-PVMVKREDSA-N -1 1 590.670 2.599 1 30 KFEFMM CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](Cc3ccc(O)cc3)C(=O)[O-])C1=O)O2 ZINC000103147029 562814526 /nfs/dbraw/zinc/81/45/26/562814526.db2.gz KCWNMJQGECLZFR-FRQJJYFTSA-N -1 1 507.495 2.560 1 30 KFEFMM COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](Cc3cnc[nH]3)C(=O)[O-])OC(C)=O)ccc2c1 ZINC000150609906 562848303 /nfs/dbraw/zinc/84/83/03/562848303.db2.gz KXTYAXXZOFHNIV-NHEAKNKASA-N -1 1 697.694 2.712 1 30 KFEFMM CCN1CCN(C2=C([N-]S(=O)(=O)c3ccc(Br)s3)C(=O)c3ccccc3C2=O)CC1 ZINC000169303359 562853190 /nfs/dbraw/zinc/85/31/90/562853190.db2.gz XQLGGRPNCOTNRT-UHFFFAOYSA-N -1 1 510.435 2.717 1 30 KFEFMM CC[C@H](C)C=CC=CC=CC(O)=CC(=O)C1=C2C=C(C[C@@H](O)CO)C(=CNCCCC[C@@H](NC(C)=O)C(=O)[O-])C(=O)[C@]2(C)OC1=O ZINC000169332042 562859070 /nfs/dbraw/zinc/85/90/70/562859070.db2.gz VHONSWWTUKSODR-VTEOHYQASA-N -1 1 640.730 2.810 1 30 KFEFMM C[C@H]1O[C@@H](c2ccc3c(c2[O-])C(=O)C2=C(C3=O)[C@@]3(O)C(=O)C[C@](C)(O[C@H]4CC[C@H](O[C@H]5C=CC(=O)[C@H](C)O5)[C@H](C)O4)C[C@@]3(O)C=C2)C[C@H]2O[C@H]3CC(=O)[C@H](C)O[C@H]3O[C@H]12 ZINC000169368971 562864648 /nfs/dbraw/zinc/86/46/48/562864648.db2.gz WUQKUPKWGZHYBN-NIVOMPQSSA-N -1 1 820.841 2.725 1 30 KFEFMM CC(=O)O[C@@H]1CO[C@@H](CC(=O)C=Cc2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000299832194 562885775 /nfs/dbraw/zinc/88/57/75/562885775.db2.gz SPPMAOINVZDYLY-NZLOHFDFSA-N -1 1 573.620 2.962 1 30 KFEFMM COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](Cc3cnc[nH]3)C(=O)[O-])OC(C)=O)ccc2c1 ZINC000299847499 562889957 /nfs/dbraw/zinc/88/99/57/562889957.db2.gz KXTYAXXZOFHNIV-NQHOVJETSA-N -1 1 697.694 2.712 1 30 KFEFMM