smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(N=C(C)C(C)=O)c(=O)[nH]1 ZINC000005545612 526215413 /nfs/dbraw/zinc/21/54/13/526215413.db2.gz BHIGAJQJWPZXJF-YCIAMONTSA-N 0 1 498.514 0.737 40 30 JCEBMN CSc1nc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(N=C(C)C(C)=O)c(=O)[nH]1 ZINC000005545614 526213882 /nfs/dbraw/zinc/21/38/82/526213882.db2.gz BHIGAJQJWPZXJF-VJOPXJPKSA-N 0 1 498.514 0.737 40 30 JCEBMN CC(=[NH+][N-]c1nncn1N)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000006014652 554499389 /nfs/dbraw/zinc/49/93/89/554499389.db2.gz IKGJGIGNVBFGAX-MBTHVWNTSA-N 0 1 480.537 0.430 40 30 JCEBMN Nc1ncnc2c1nc(NN=Cc1ccc(Br)cc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000008740493 554642559 /nfs/dbraw/zinc/64/25/59/554642559.db2.gz NURMOILNLGAJAV-VZBWILMLSA-N 0 1 464.280 0.229 40 30 JCEBMN Nc1ncnc2c1nc(NN=Cc1ccc(Br)cc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000008740494 554642632 /nfs/dbraw/zinc/64/26/32/554642632.db2.gz NURMOILNLGAJAV-ZHEUILPTSA-N 0 1 464.280 0.229 40 30 JCEBMN Nc1ncnc2c1nc(NN=Cc1ccc(Br)cc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000008740495 554642690 /nfs/dbraw/zinc/64/26/90/554642690.db2.gz NURMOILNLGAJAV-IGXVVOMFSA-N 0 1 464.280 0.229 40 30 JCEBMN Nc1ncnc2c1nc(NN=Cc1ccc(Br)cc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000008740497 554642624 /nfs/dbraw/zinc/64/26/24/554642624.db2.gz NURMOILNLGAJAV-AAJUCBQPSA-N 0 1 464.280 0.229 40 30 JCEBMN Cc1nnc(N=NC(C)c2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)n1N ZINC000013549170 555490806 /nfs/dbraw/zinc/49/08/06/555490806.db2.gz DNFOAOXSWQUPJX-RWPZCVJISA-N 0 1 494.564 0.738 40 30 JCEBMN Nc1nc2c(nc(N=NCc3ccc(Cl)cc3Cl)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000016384857 527559943 /nfs/dbraw/zinc/55/99/43/527559943.db2.gz QJCCTNWLCPVYAP-TZAGHHAKSA-N 0 1 470.273 0.066 40 30 JCEBMN Nc1nc2c(nc(N=NCc3ccc(Cl)cc3Cl)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000016384860 527560229 /nfs/dbraw/zinc/56/02/29/527560229.db2.gz QJCCTNWLCPVYAP-KQGMUBKPSA-N 0 1 470.273 0.066 40 30 JCEBMN Nc1nc2c(nc(N=NCc3ccc(Cl)cc3Cl)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000016384863 556136871 /nfs/dbraw/zinc/13/68/71/556136871.db2.gz QJCCTNWLCPVYAP-JTKWWINWSA-N 0 1 470.273 0.066 40 30 JCEBMN O=c1[nH]cnc2c1nc(N=NCc1c(O)ccc3ccccc31)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000016525799 527445723 /nfs/dbraw/zinc/44/57/23/527445723.db2.gz MUMPZMXJWHYAFO-PKIFEXMUSA-N 0 1 452.427 0.036 40 30 JCEBMN COC(=O)[C@@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O ZINC000017125198 523572257 /nfs/dbraw/zinc/57/22/57/523572257.db2.gz LJMCDFPVUNBDPZ-OAHLLOKOSA-N 0 1 483.437 0.315 40 30 JCEBMN COC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O ZINC000031959644 556411932 /nfs/dbraw/zinc/41/19/32/556411932.db2.gz LJMCDFPVUNBDPZ-HNNXBMFYSA-N 0 1 483.437 0.315 40 30 JCEBMN O=[N+]([O-])c1cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)ccc1SCCO ZINC000032124825 556427887 /nfs/dbraw/zinc/42/78/87/556427887.db2.gz LDXQYKOSHIIGPG-STZFKDTASA-N 0 1 490.546 0.983 40 30 JCEBMN Nc1nc2c(nc(N=NCc3ccc(Cl)cc3Cl)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000033777568 569634376 /nfs/dbraw/zinc/63/43/76/569634376.db2.gz QJCCTNWLCPVYAP-VPFDMNRUSA-N 0 1 470.273 0.066 40 30 JCEBMN Nc1nc2c(nc(N=NCc3ccc(Cl)cc3Cl)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000033777570 569634426 /nfs/dbraw/zinc/63/44/26/569634426.db2.gz QJCCTNWLCPVYAP-ZLFYPZKNSA-N 0 1 470.273 0.066 40 30 JCEBMN COc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(I)c1O ZINC000059488837 569605632 /nfs/dbraw/zinc/60/56/32/569605632.db2.gz YPUNCERJTRLUHC-CNHKJKLMSA-N 0 1 484.254 0.736 40 30 JCEBMN Nc1nc2c(nc(N=NCc3ccc(Cl)cc3Cl)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000257346800 570151952 /nfs/dbraw/zinc/15/19/52/570151952.db2.gz QJCCTNWLCPVYAP-NIMUYYHBSA-N 0 1 470.273 0.478 40 30 JCEBMN Nc1nc2c(nc(N=NCc3ccc(Cl)cc3Cl)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000257346801 570151993 /nfs/dbraw/zinc/15/19/93/570151993.db2.gz QJCCTNWLCPVYAP-ORVVPLSJSA-N 0 1 470.273 0.478 40 30 JCEBMN Nc1nc2c(nc(N=NCc3ccc(Cl)cc3Cl)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000257346802 570151991 /nfs/dbraw/zinc/15/19/91/570151991.db2.gz QJCCTNWLCPVYAP-PDAPJSKLSA-N 0 1 470.273 0.478 40 30 JCEBMN COc1ccc(C=NN2CN([C@H](C)C(=O)[O-])P(N(CCO)CCO)[NH+]=C2N)cc1OC ZINC000301054423 570177914 /nfs/dbraw/zinc/17/79/14/570177914.db2.gz JTAMQRCOGMZAPN-BWFPZVSSSA-N 0 1 456.440 0.124 40 30 JCEBMN COc1ccc(C=NN2CN([C@H](CC(N)=O)C(=O)[O-])P(Nc3ncccn3)[NH+]=C2N)cc1OC ZINC000301054450 570177964 /nfs/dbraw/zinc/17/79/64/570177964.db2.gz OUXRYEGHFLCGKY-BCTWOLBCSA-N 0 1 489.433 0.595 40 30 JCEBMN N#Cc1cccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)c1 ZINC000575421428 1069728832 /nfs/dbraw/zinc/72/88/32/1069728832.db2.gz ICJPHFIVCFZUSA-GHMZBOCLSA-N 0 1 460.748 0.489 40 30 JCEBMN N#Cc1cccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)c1 ZINC000575421429 1069728851 /nfs/dbraw/zinc/72/88/51/1069728851.db2.gz ICJPHFIVCFZUSA-MNOVXSKESA-N 0 1 460.748 0.489 40 30 JCEBMN N#Cc1cccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)c1 ZINC000575421430 1069728890 /nfs/dbraw/zinc/72/88/90/1069728890.db2.gz ICJPHFIVCFZUSA-QWRGUYRKSA-N 0 1 460.748 0.489 40 30 JCEBMN N#Cc1cccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)c1 ZINC000575421431 1069728868 /nfs/dbraw/zinc/72/88/68/1069728868.db2.gz ICJPHFIVCFZUSA-WDEREUQCSA-N 0 1 460.748 0.489 40 30 JCEBMN