smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc(N)c(NC(=O)CNc2ccc(C(=O)[O-])cc2)c(N)[nH+]1 ZINC000001719693 412543776 /nfs/dbraw/zinc/54/37/76/412543776.db2.gz LMRVFOSWNYQAEH-UHFFFAOYSA-N 0 2 317.309 -0.028 40 0 DBABLN CN1C(=O)CO[C@H]2CN(C(=O)c3cnn4cccnc34)C[C@@H]21 ZINC000257230351 202963452 /nfs/dbraw/zinc/96/34/52/202963452.db2.gz GBXMWWBMOFDFLO-QWRGUYRKSA-N 0 2 301.306 -0.589 40 0 DBABLN O=C(NC(CO)(CO)CO)c1c(F)c(F)c(F)c(F)c1F ZINC000005479794 181247992 /nfs/dbraw/zinc/24/79/92/181247992.db2.gz XPQDVDZVDOJIHT-UHFFFAOYSA-N 0 2 315.194 -0.172 40 0 DBABLN CC(C)Cn1c(=O)[nH]c(C(=O)[O-])c(C[NH+]2CCOCC2)c1=O ZINC000222653340 376710689 /nfs/dbraw/zinc/71/06/89/376710689.db2.gz QLEZDWTUWRQFHD-UHFFFAOYSA-N 0 2 311.338 -0.277 40 0 DBABLN NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1 ZINC000004194731 181084018 /nfs/dbraw/zinc/08/40/18/181084018.db2.gz PWDGTQXZLNDOKS-UHFFFAOYSA-N 0 2 320.377 -0.014 40 0 in-vivo DBABLN O=c1cc(O)[nH]c(=S)n1Cn1c(=O)cc(O)[nH]c1=S ZINC000005413087 181240226 /nfs/dbraw/zinc/24/02/26/181240226.db2.gz XFEASWYSFYJUSH-UHFFFAOYSA-N 0 2 300.321 -0.967 40 0 DBABLN CCOC(=O)c1[nH]c(=O)[nH]c1CSc1nc(O)cc(=O)[nH]1 ZINC000036615464 374370954 /nfs/dbraw/zinc/37/09/54/374370954.db2.gz GPDCPRSLJIKYOD-UHFFFAOYSA-N 0 2 312.307 -0.039 40 0 DBABLN C[C@@H]1CCN(S(=O)(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])C1 ZINC000547870591 381499554 /nfs/dbraw/zinc/49/95/54/381499554.db2.gz YXQCBKJMRJVPJP-SCZZXKLOSA-N 0 2 302.356 -0.418 40 0 DBABLN C[C@@H]1CCN(S(=O)(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])C1 ZINC000547870591 381499561 /nfs/dbraw/zinc/49/95/61/381499561.db2.gz YXQCBKJMRJVPJP-SCZZXKLOSA-N 0 2 302.356 -0.418 40 0 DBABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000072369546 191140000 /nfs/dbraw/zinc/14/00/00/191140000.db2.gz XOGXRAAPEPLZKM-MRVPVSSYSA-N 0 2 307.397 -0.048 40 0 DBABLN CCCCn1c(=O)[nH]c(C(=O)[O-])c(C[NH+]2CCOCC2)c1=O ZINC000222652898 376709313 /nfs/dbraw/zinc/70/93/13/376709313.db2.gz QXEJGNCPAXIDLG-UHFFFAOYSA-N 0 2 311.338 -0.133 40 0 DBABLN O=c1[nH]c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1 ZINC000255189002 382497153 /nfs/dbraw/zinc/49/71/53/382497153.db2.gz NBIBPPMKZHCBRW-UHFFFAOYSA-N 0 2 303.683 -0.060 40 0 DBABLN O=C(Cc1nn2c(nc3c(c2=O)CCCC3)[nH]1)N1CCOCC1 ZINC000016138112 392798943 /nfs/dbraw/zinc/79/89/43/392798943.db2.gz FYGLKOSYBBOSSP-UHFFFAOYSA-N 0 2 317.349 -0.302 40 0 DBABLN C[C@H]1CCN(S(=O)(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])C1 ZINC000547558561 381485002 /nfs/dbraw/zinc/48/50/02/381485002.db2.gz YXQCBKJMRJVPJP-WCBMZHEXSA-N 0 2 302.356 -0.418 40 0 DBABLN C[C@H]1CCN(S(=O)(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])C1 ZINC000547558561 381485006 /nfs/dbraw/zinc/48/50/06/381485006.db2.gz YXQCBKJMRJVPJP-WCBMZHEXSA-N 0 2 302.356 -0.418 40 0 DBABLN Cc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)NC(=O)NC1=O ZINC000227173511 375091541 /nfs/dbraw/zinc/09/15/41/375091541.db2.gz MZSSLFVISVXVFZ-UHFFFAOYSA-N 0 2 315.289 -0.683 40 0 DBABLN COC(=O)CC(=Nc1cccc(OCCO)c1)C(=O)NCCO ZINC000256055615 202923749 /nfs/dbraw/zinc/92/37/49/202923749.db2.gz NFZDOLHEMZNPCH-RAXLEYEMSA-N 0 2 324.333 -0.365 40 0 DBABLN CCN(C[C@]1(C)Cc2c([nH+]c(N)nc2N)O1)C(=O)/C=C/C(=O)[O-] ZINC000257296497 203020506 /nfs/dbraw/zinc/02/05/06/203020506.db2.gz RDCPTMNICZUTIT-NNTXTVRGSA-N 0 2 321.337 -0.176 40 0 DBABLN CCN(C[C@]1(C)Cc2c(nc(N)[nH+]c2N)O1)C(=O)/C=C/C(=O)[O-] ZINC000257296497 203020508 /nfs/dbraw/zinc/02/05/08/203020508.db2.gz RDCPTMNICZUTIT-NNTXTVRGSA-N 0 2 321.337 -0.176 40 0 DBABLN O=c1c([O-])nnc2n1C[C@@]1(CC[N@H+](Cc3nccs3)C1)OC2 ZINC000306141557 231091168 /nfs/dbraw/zinc/09/11/68/231091168.db2.gz WAMRIJNREBZZHM-ZDUSSCGKSA-N 0 2 321.362 -0.437 40 0 DBABLN O=c1c([O-])nnc2n1C[C@@]1(CC[N@@H+](Cc3nccs3)C1)OC2 ZINC000306141557 231091170 /nfs/dbraw/zinc/09/11/70/231091170.db2.gz WAMRIJNREBZZHM-ZDUSSCGKSA-N 0 2 321.362 -0.437 40 0 DBABLN COCC(=O)NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCOCC1 ZINC000020503793 182224775 /nfs/dbraw/zinc/22/47/75/182224775.db2.gz IVQNNBUAHNOOPB-SOUVJXGZSA-N 0 2 311.426 -0.208 40 0 biogenic,in-vitro DBABLN O=C([O-])c1ccc2c(c1)[nH]c(=O)n(CC[NH+]1CCOCC1)c2=O ZINC000070460613 374478271 /nfs/dbraw/zinc/47/82/71/374478271.db2.gz ZWSBLVLVRWDROI-UHFFFAOYSA-N 0 2 319.317 -0.280 40 0 DBABLN C[C@@H]1CCN(S(=O)(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])C1 ZINC000547558560 381485286 /nfs/dbraw/zinc/48/52/86/381485286.db2.gz YXQCBKJMRJVPJP-PSASIEDQSA-N 0 2 302.356 -0.418 40 0 DBABLN C[C@@H]1CCN(S(=O)(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])C1 ZINC000547558560 381485293 /nfs/dbraw/zinc/48/52/93/381485293.db2.gz YXQCBKJMRJVPJP-PSASIEDQSA-N 0 2 302.356 -0.418 40 0 DBABLN Cn1c2c(ncn2CCc2n[nH]c(=S)o2)c(=O)n(C)c1=O ZINC000685936361 544681652 /nfs/dbraw/zinc/68/16/52/544681652.db2.gz SRLAKZRZNZPOLN-UHFFFAOYSA-N 0 2 308.323 -0.652 40 0 DBABLN CNC(=O)[C@@H]1CN(C(=O)COc2cccnc2)CCN1C(C)=O ZINC000257229771 202963398 /nfs/dbraw/zinc/96/33/98/202963398.db2.gz FZKSPYCZIHNQLD-ZDUSSCGKSA-N 0 2 320.349 -0.734 40 0 DBABLN CCN(C[C@@]1(C)Cc2c([nH+]c(N)nc2N)O1)C(=O)/C=C/C(=O)[O-] ZINC000257296496 203021902 /nfs/dbraw/zinc/02/19/02/203021902.db2.gz RDCPTMNICZUTIT-ISZGNANSSA-N 0 2 321.337 -0.176 40 0 DBABLN CCN(C[C@@]1(C)Cc2c(nc(N)[nH+]c2N)O1)C(=O)/C=C/C(=O)[O-] ZINC000257296496 203021905 /nfs/dbraw/zinc/02/19/05/203021905.db2.gz RDCPTMNICZUTIT-ISZGNANSSA-N 0 2 321.337 -0.176 40 0 DBABLN Nc1nc(N)c2c([nH+]1)O[C@@]1(CCN(C(=O)/C=C/C(=O)[O-])C1)C2 ZINC000257300011 377244616 /nfs/dbraw/zinc/24/46/16/377244616.db2.gz RSOFAQVJAUVBNV-AORQRIRUSA-N 0 2 305.294 -0.812 40 0 DBABLN Nc1nc2c(c(N)[nH+]1)C[C@]1(CCN(C(=O)/C=C/C(=O)[O-])C1)O2 ZINC000257300011 377244621 /nfs/dbraw/zinc/24/46/21/377244621.db2.gz RSOFAQVJAUVBNV-AORQRIRUSA-N 0 2 305.294 -0.812 40 0 DBABLN CS(=O)(=O)c1cn[nH]c1[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000072369547 191139882 /nfs/dbraw/zinc/13/98/82/191139882.db2.gz XOGXRAAPEPLZKM-QMMMGPOBSA-N 0 2 307.397 -0.048 40 0 DBABLN CC(=O)N1CCN(C(=O)COc2ccccc2)[C@H](C(N)=O)C1 ZINC000257229182 202962940 /nfs/dbraw/zinc/96/29/40/202962940.db2.gz FWZZMDVKZBYWDB-ZDUSSCGKSA-N 0 2 305.334 -0.390 40 0 DBABLN CCS(=O)(=O)N1CC[C@H](c2[nH]ncc2S(C)(=O)=O)C1 ZINC000257341515 203063192 /nfs/dbraw/zinc/06/31/92/203063192.db2.gz ZKRLBFFGTNIRGA-QMMMGPOBSA-N 0 2 307.397 -0.048 40 0 DBABLN O=c1c([O-])nnc2n1C[C@]1(CC[N@H+](Cc3nccs3)C1)OC2 ZINC000306141556 231091040 /nfs/dbraw/zinc/09/10/40/231091040.db2.gz WAMRIJNREBZZHM-CYBMUJFWSA-N 0 2 321.362 -0.437 40 0 DBABLN O=c1c([O-])nnc2n1C[C@]1(CC[N@@H+](Cc3nccs3)C1)OC2 ZINC000306141556 231091042 /nfs/dbraw/zinc/09/10/42/231091042.db2.gz WAMRIJNREBZZHM-CYBMUJFWSA-N 0 2 321.362 -0.437 40 0 DBABLN CCS(=O)(=O)N1CC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1 ZINC000257341514 203062852 /nfs/dbraw/zinc/06/28/52/203062852.db2.gz ZKRLBFFGTNIRGA-MRVPVSSYSA-N 0 2 307.397 -0.048 40 0 DBABLN O=c1cc(O)nc(NNS(=O)(=O)c2ccc(Cl)cc2)[nH]1 ZINC000001651118 374241415 /nfs/dbraw/zinc/24/14/15/374241415.db2.gz MSVUIFJLFKHHEV-UHFFFAOYSA-N 0 2 316.726 -0.475 40 0 DBABLN O=C1CC(=O)NC(NNS(=O)(=O)c2ccc(Cl)cc2)=N1 ZINC000001651118 374241424 /nfs/dbraw/zinc/24/14/24/374241424.db2.gz MSVUIFJLFKHHEV-UHFFFAOYSA-N 0 2 316.726 -0.475 40 0 DBABLN Nc1nc(N)c2c([nH+]1)O[C@]1(CCN(C(=O)/C=C/C(=O)[O-])C1)C2 ZINC000257300012 377244147 /nfs/dbraw/zinc/24/41/47/377244147.db2.gz RSOFAQVJAUVBNV-ZIYVKSGCSA-N 0 2 305.294 -0.812 40 0 DBABLN Nc1nc2c(c(N)[nH+]1)C[C@@]1(CCN(C(=O)/C=C/C(=O)[O-])C1)O2 ZINC000257300012 377244157 /nfs/dbraw/zinc/24/41/57/377244157.db2.gz RSOFAQVJAUVBNV-ZIYVKSGCSA-N 0 2 305.294 -0.812 40 0 DBABLN O=C([O-])CCc1ccc(NC(=O)C[NH+](CCO)CCO)cc1 ZINC000001665879 374241773 /nfs/dbraw/zinc/24/17/73/374241773.db2.gz FEVPSMDZNPRBDD-UHFFFAOYSA-N 0 2 310.350 -0.071 40 0 DBABLN C[C@H]1CCN(S(=O)(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])C1 ZINC000547870599 381500712 /nfs/dbraw/zinc/50/07/12/381500712.db2.gz YXQCBKJMRJVPJP-WPRPVWTQSA-N 0 2 302.356 -0.418 40 0 DBABLN C[C@H]1CCN(S(=O)(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])C1 ZINC000547870599 381500714 /nfs/dbraw/zinc/50/07/14/381500714.db2.gz YXQCBKJMRJVPJP-WPRPVWTQSA-N 0 2 302.356 -0.418 40 0 DBABLN