smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000006041278 562936708 /nfs/dbraw/zinc/93/67/08/562936708.db2.gz OULQVXGBZGDFAX-OJLHZMCKSA-N 0 1 484.509 -0.778 1 30 JBEFMN COC(=O)[C@H](COC(=O)c1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C ZINC000013442638 562963654 /nfs/dbraw/zinc/96/36/54/562963654.db2.gz ZFWVTISCNPYKJU-JYJNAYRXSA-N 0 1 455.533 -0.092 1 30 JBEFMN CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3N)[C@H](O)[C@@H]1O ZINC000013488354 562968262 /nfs/dbraw/zinc/96/82/62/562968262.db2.gz PYUYIZYUXZOCPF-PQHYIPPWSA-N 0 1 493.930 -0.728 1 30 JBEFMN CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000013558643 562974395 /nfs/dbraw/zinc/97/43/95/562974395.db2.gz MBLJBGZWLHTJBH-SZMVWBNQSA-N 0 1 459.551 -0.199 1 30 JBEFMN CC(C)[C@H]([NH2+]C[C@@H](N)CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000026395351 563027358 /nfs/dbraw/zinc/02/73/58/563027358.db2.gz MKBLXGDJNNPVJQ-VXNCWWDNSA-N 0 1 479.603 -0.744 1 30 JBEFMN CC(C)[C@H]([NH2+]C[C@@H](N)CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000026399391 563027507 /nfs/dbraw/zinc/02/75/07/563027507.db2.gz NCOZXTAQUOCINN-XSYGEPLQSA-N 0 1 493.630 -0.354 1 30 JBEFMN NC(=[NH2+])[C@@H]1CCC[C@H](NC(=O)CN2CCC[C@H](NC([O-])=NS(=O)(=O)c3ccccc3)C2=O)[C@@H]1O ZINC000027520813 563044945 /nfs/dbraw/zinc/04/49/45/563044945.db2.gz TYERXHFSWSFYBL-MUQADHOPSA-N 0 1 494.574 -0.548 1 30 JBEFMN NC(=[NH2+])[C@@H]1CCC[C@H](NC(=O)CN2CCC[C@H](NC(=O)[N-]S(=O)(=O)c3ccccc3)C2=O)[C@@H]1O ZINC000027520813 563044944 /nfs/dbraw/zinc/04/49/44/563044944.db2.gz TYERXHFSWSFYBL-MUQADHOPSA-N 0 1 494.574 -0.548 1 30 JBEFMN NC(=[NH2+])[C@H]1CCC[C@H](NC(=O)CN2CCC[C@H](NC([O-])=NS(=O)(=O)c3ccccc3)C2=O)[C@@H]1O ZINC000027520816 563044965 /nfs/dbraw/zinc/04/49/65/563044965.db2.gz TYERXHFSWSFYBL-NBOOPKSLSA-N 0 1 494.574 -0.548 1 30 JBEFMN NC(=[NH2+])[C@H]1CCC[C@H](NC(=O)CN2CCC[C@H](NC(=O)[N-]S(=O)(=O)c3ccccc3)C2=O)[C@@H]1O ZINC000027520816 563044964 /nfs/dbraw/zinc/04/49/64/563044964.db2.gz TYERXHFSWSFYBL-NBOOPKSLSA-N 0 1 494.574 -0.548 1 30 JBEFMN C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NO ZINC000027865507 563052316 /nfs/dbraw/zinc/05/23/16/563052316.db2.gz WQQXUBKIAFYSHU-CCKFTAQKSA-N 0 1 471.514 -0.884 1 30 JBEFMN C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)NC(=O)CC(=O)NO ZINC000027867456 563052445 /nfs/dbraw/zinc/05/24/45/563052445.db2.gz RZFBBVHHCGRVRQ-CCKFTAQKSA-N 0 1 471.514 -0.537 1 30 JBEFMN CSCC[C@H]([NH3+])C(=O)N([O-])C[C@H]1O[C@@H](CCn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O ZINC000028091336 563055674 /nfs/dbraw/zinc/05/56/74/563055674.db2.gz ZXYHDDBYHYKLSF-ZOFXXKQRSA-N 0 1 452.537 -0.482 1 30 JBEFMN COC1=C(OC)[C@@](CCn2cnc3c2ncnc3N)(/[S+]=C/C(NC(C)=O)C(=O)[O-])OC1=O ZINC000028634650 563071677 /nfs/dbraw/zinc/07/16/77/563071677.db2.gz KMUSVFFHIRFMKW-MLCYQJTMSA-O 0 1 465.468 -0.970 1 30 JBEFMN COC1=C(OC)[C@](CCn2cnc3c2ncnc3N)(/[S+]=C/C(NC(C)=O)C(=O)[O-])OC1=O ZINC000028634653 563071645 /nfs/dbraw/zinc/07/16/45/563071645.db2.gz KMUSVFFHIRFMKW-MGNBDDOMSA-O 0 1 465.468 -0.970 1 30 JBEFMN COC1=C(OC)[C@@](CCn2cnc3c2ncnc3N)(/[S+]=C/C(NC(C)=O)C(=O)[O-])OC1=O ZINC000028634661 563071701 /nfs/dbraw/zinc/07/17/01/563071701.db2.gz KMUSVFFHIRFMKW-XTZNXHDOSA-O 0 1 465.468 -0.970 1 30 JBEFMN COC1=C(OC)[C@](CCn2cnc3c2ncnc3N)(/[S+]=C/C(NC(C)=O)C(=O)[O-])OC1=O ZINC000028634667 563071627 /nfs/dbraw/zinc/07/16/27/563071627.db2.gz KMUSVFFHIRFMKW-YPMLDQLKSA-O 0 1 465.468 -0.970 1 30 JBEFMN C[C@@]1(O)c2cccc(O)c2C(=O)[C@@H]2[C@H]1C[C@@H]1[C@H]([N+](C)(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]1(O)[C@H]2O ZINC000028765962 717115678 /nfs/dbraw/zinc/11/56/78/717115678.db2.gz NCMAQBNAYWAPBH-UEAUAUHLSA-O 0 1 461.491 -0.905 1 30 JBEFMN C[C@@]1(O)c2cccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@H]3C[C@@H]21 ZINC000028765964 563078683 /nfs/dbraw/zinc/07/86/83/563078683.db2.gz NCMAQBNAYWAPBH-HUQPXZNSSA-O 0 1 461.491 -0.905 1 30 JBEFMN C[C@@]1(O)c2cccc(O)c2C(=O)[C@@H]2[C@H]1C[C@H]1[C@H]([N+](C)(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]1(O)[C@H]2O ZINC000028765965 717115611 /nfs/dbraw/zinc/11/56/11/717115611.db2.gz NCMAQBNAYWAPBH-ZQGHXBOLSA-O 0 1 461.491 -0.905 1 30 JBEFMN C[C@@]1(O)c2cccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21 ZINC000028765968 563078659 /nfs/dbraw/zinc/07/86/59/563078659.db2.gz NCMAQBNAYWAPBH-MTPPIPFMSA-O 0 1 461.491 -0.905 1 30 JBEFMN COC(=O)N1c2c(ccc(OC)c2O)[C@@]23CCN4C[C@@H]5O[C@@H]5[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000029042209 563091858 /nfs/dbraw/zinc/09/18/58/563091858.db2.gz GXDHEFQHGXMJAL-JXFMMCSMSA-N 0 1 488.493 -0.122 1 30 JBEFMN COC(=O)N1c2c(cccc2O)[C@@]23CCN4C[C@@H]5O[C@@H]5[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000029042213 563091880 /nfs/dbraw/zinc/09/18/80/563091880.db2.gz SNYWZYAYAZZSTH-XOVVLEAVSA-N 0 1 458.467 -0.131 1 30 JBEFMN COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CCN4C[C@@H]5O[C@@H]5[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000029042215 563091865 /nfs/dbraw/zinc/09/18/65/563091865.db2.gz QWMLWRHZSYYKIR-JXFMMCSMSA-N 0 1 486.477 -0.108 1 30 JBEFMN C[C@@]1(O)c2cccc(O)c2C(=O)[C@H]2[C@@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@H]3C[C@@H]21 ZINC000038140652 563131231 /nfs/dbraw/zinc/13/12/31/563131231.db2.gz NCMAQBNAYWAPBH-ABDAQVSMSA-O 0 1 461.491 -0.905 1 30 JBEFMN Nc1[nH+]cnc2c1ccn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O ZINC000040380057 563137424 /nfs/dbraw/zinc/13/74/24/563137424.db2.gz SOQZLCFVRXTYMA-UHQDVWGKSA-N 0 1 465.444 -0.396 1 30 JBEFMN CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1OC[C@@H](n2cnc3c2ncnc3N)C[C@@H]1O ZINC000040429042 563143283 /nfs/dbraw/zinc/14/32/83/563143283.db2.gz XMUQAOCJKOXRIO-ZDEQEGDKSA-N 0 1 457.513 -0.309 1 30 JBEFMN NC(=[NH2+])[C@H]1CCC[C@H](NC(=O)CN2CCC[C@H](NC([O-])=NS(=O)(=O)c3ccccc3)C2=O)[C@H]1O ZINC000040498085 563144729 /nfs/dbraw/zinc/14/47/29/563144729.db2.gz TYERXHFSWSFYBL-OVWQWFNUSA-N 0 1 494.574 -0.548 1 30 JBEFMN NC(=[NH2+])[C@H]1CCC[C@H](NC(=O)CN2CCC[C@H](NC(=O)[N-]S(=O)(=O)c3ccccc3)C2=O)[C@H]1O ZINC000040498085 563144728 /nfs/dbraw/zinc/14/47/28/563144728.db2.gz TYERXHFSWSFYBL-OVWQWFNUSA-N 0 1 494.574 -0.548 1 30 JBEFMN NC(=[NH2+])[C@@H]1CCC[C@H](NC(=O)CN2CCC[C@H](NC([O-])=NS(=O)(=O)c3ccccc3)C2=O)[C@H]1O ZINC000040498087 563144718 /nfs/dbraw/zinc/14/47/18/563144718.db2.gz TYERXHFSWSFYBL-CVYDXHPNSA-N 0 1 494.574 -0.548 1 30 JBEFMN NC(=[NH2+])[C@@H]1CCC[C@H](NC(=O)CN2CCC[C@H](NC(=O)[N-]S(=O)(=O)c3ccccc3)C2=O)[C@H]1O ZINC000040498087 563144717 /nfs/dbraw/zinc/14/47/17/563144717.db2.gz TYERXHFSWSFYBL-CVYDXHPNSA-N 0 1 494.574 -0.548 1 30 JBEFMN CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](F)[C@@H]1O ZINC000040953420 563160220 /nfs/dbraw/zinc/16/02/20/563160220.db2.gz JRYGHZKTVCOEEO-GBPQWNHNSA-N 0 1 461.476 -0.404 1 30 JBEFMN C=C1[C@H]2[C@@H](C[C@@H]1O)C(=C)C[C@H](OC(=O)[C@](C)(O)CO)[C@H]1[C@H](C[N@H+]3CCC[C@H]3C(=O)[O-])C(=O)O[C@H]21 ZINC000044388206 563172434 /nfs/dbraw/zinc/17/24/34/563172434.db2.gz KWZLUCYNSJBNBE-WXORYLPPSA-N 0 1 479.526 -0.139 1 30 JBEFMN C=C1[C@H]2[C@@H](C[C@@H]1O)C(=C)C[C@H](OC(=O)[C@@](C)(O)CO)[C@H]1[C@H](C[N@H+]3CCC[C@H]3C(=O)[O-])C(=O)O[C@H]21 ZINC000044388209 563172447 /nfs/dbraw/zinc/17/24/47/563172447.db2.gz KWZLUCYNSJBNBE-CBLNLZIKSA-N 0 1 479.526 -0.139 1 30 JBEFMN C#CCOc1ccc(C(=O)c2ccc(C(=O)NCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc1 ZINC000045337622 563190631 /nfs/dbraw/zinc/19/06/31/563190631.db2.gz ISWDTKRAKJESLP-PEISPCAHSA-N 0 1 482.533 -0.191 1 30 in-vivo JBEFMN CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)NO ZINC000045364567 563192817 /nfs/dbraw/zinc/19/28/17/563192817.db2.gz VAIXJDVUSNCVHE-ULQDDVLXSA-N 0 1 494.553 -0.837 1 30 JBEFMN CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@H](n2cnc3c2nc(Cl)nc3N)[C@H](O)[C@@H]1O ZINC000048998481 563196717 /nfs/dbraw/zinc/19/67/17/563196717.db2.gz PYUYIZYUXZOCPF-XEJYCEAISA-N 0 1 493.930 -0.728 1 30 JBEFMN N=C(N)Nc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000060247431 563209427 /nfs/dbraw/zinc/20/94/27/563209427.db2.gz RDUQRAUYJHCRJD-NVQRDWNXSA-N 0 1 468.474 -0.555 1 30 JBEFMN C[C@@]1(O)c2cccc(O)c2C(=O)[C@H]2[C@@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@H]21 ZINC000169302310 717155001 /nfs/dbraw/zinc/15/50/01/717155001.db2.gz NCMAQBNAYWAPBH-RODLEQSVSA-O 0 1 461.491 -0.905 1 30 JBEFMN C[C@@]1(O)c2cccc(O)c2C(=O)[C@H]2[C@H]1C[C@H]1[C@H]([N+](C)(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]1(O)[C@H]2O ZINC000169302312 717154984 /nfs/dbraw/zinc/15/49/84/717154984.db2.gz NCMAQBNAYWAPBH-PCKIRXOFSA-O 0 1 461.491 -0.905 1 30 JBEFMN C[C@@]1(O)c2cccc(O)c2C(=O)[C@@H]2[C@@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@H]21 ZINC000169302314 717155040 /nfs/dbraw/zinc/15/50/40/717155040.db2.gz NCMAQBNAYWAPBH-LYZPPGKVSA-O 0 1 461.491 -0.905 1 30 JBEFMN C[C@@]1(O)c2cccc(O)c2C(=O)[C@H]2[C@@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21 ZINC000253635978 717166426 /nfs/dbraw/zinc/16/64/26/717166426.db2.gz NCMAQBNAYWAPBH-CXXIQRFZSA-O 0 1 461.491 -0.905 1 30 JBEFMN