smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1ccccc1C[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2ccnc2)[C@H]1O ZINC000952845043 768910229 /nfs/dbraw/zinc/91/02/29/768910229.db2.gz ZWNXCAAAINEPSF-DGXTUMSLSA-N 1 0 317.345 0.404 40 10 biogenic,in-vitro DCCBRO Nc1nc2c(c(N)n1)C[C@]1(CC[N@H+](Cc3ccccc3O)C1)O2 ZINC000257300326 396045880 /nfs/dbraw/zinc/04/58/80/396045880.db2.gz RTVJFOKPKXKGED-INIZCTEOSA-N 1 0 313.361 0.926 40 10 DCCBRO COc1ccc(N2CC[NH2+][C@@H](C(=O)N3CCC(O)CC3)C2)cc1 ZINC000257272984 203001639 /nfs/dbraw/zinc/00/16/39/203001639.db2.gz NETIVNMRPVHKNH-MRXNPFEDSA-N 1 0 319.405 0.457 40 10 DCCBRO CC[C@@H](C)N1C(=O)C(=CN[C@@H]2CCCC[C@@H]2[NH3+])C(=O)NC1=S ZINC000020292946 280103793 /nfs/dbraw/zinc/10/37/93/280103793.db2.gz GBHDLDQHKWFARI-PWFXBWPFSA-N 1 0 324.450 0.772 40 10 DCCBRO CC1=CC(=O)C2N(C=NN2CC(=O)N=[N+]=Cc2ccccc2)N1 ZINC000408719265 528095372 /nfs/dbraw/zinc/09/53/72/528095372.db2.gz BFMVKDFAVIQLQH-UHFFFAOYSA-P 1 0 312.333 0.303 40 10 DCCBRO Nc1nc2c(c(N)n1)C[C@@]1(CC[N@H+](Cc3ccccc3O)C1)O2 ZINC000257300327 203024721 /nfs/dbraw/zinc/02/47/21/203024721.db2.gz RTVJFOKPKXKGED-MRXNPFEDSA-N 1 0 313.361 0.926 40 10 DCCBRO COC(=O)C[C@H](CC(=O)C[N+]#N)N1C(=O)c2ccccc2C1=O ZINC000017005208 182067796 /nfs/dbraw/zinc/06/77/96/182067796.db2.gz MRXIJZYJDNDQQL-VIFPVBQESA-N 1 0 315.285 0.474 40 10 DCCBRO C[N@@H+]1C[C@@H]2COCCN2C2(CN(Cc3ccccc3O)C2)C1 ZINC000604381223 397639095 /nfs/dbraw/zinc/63/90/95/397639095.db2.gz FWUPROKXUIUWSD-OAHLLOKOSA-N 1 0 303.406 0.593 40 10 biogenic,in-vitro DCCBRO CC(C)NC(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2ccccc2O)[C@@H]1O ZINC000077264895 396216176 /nfs/dbraw/zinc/21/61/76/396216176.db2.gz PKPYERGFXOKKHI-YUELXQCFSA-N 1 0 323.393 0.318 40 10 biogenic,in-vitro DCCBRO CC[C@@H](C)N1C(=O)C(=CNCCC[NH+](C)C)C(=O)NC1=S ZINC000103105782 1176023207 /nfs/dbraw/zinc/02/32/07/1176023207.db2.gz GXPKQCJLMYDTLU-QLWWJYNRSA-N 1 0 312.439 0.865 40 10 DCCBRO O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2ccccc2O)[C@@H]1O)C1CC1 ZINC000077263971 396216631 /nfs/dbraw/zinc/21/66/31/396216631.db2.gz AFYVFMWHQYGAJQ-YUELXQCFSA-N 1 0 306.362 0.136 40 10 biogenic,in-vitro DCCBRO Oc1ccccc1C[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cccn2)[C@H]1O ZINC000952844598 768908649 /nfs/dbraw/zinc/90/86/49/768908649.db2.gz AJVWHRNSQYVLON-DGXTUMSLSA-N 1 0 317.345 0.404 40 10 biogenic,in-vitro DCCBRO C[C@@H]1C[N@@H+]2C[C@H](O)C[C@@H]2CN1Cc1ccc(N(C)CCO)cc1 ZINC000072324840 191123585 /nfs/dbraw/zinc/12/35/85/191123585.db2.gz YPBRTQOQDPYKRD-ZTFGCOKTSA-N 1 0 319.449 0.754 40 10 DCCBRO O=C1NC(=S)N(C2CC2)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000103096799 1176023918 /nfs/dbraw/zinc/02/39/18/1176023918.db2.gz RWHYOBLQGUHWLV-BENRWUELSA-N 1 0 322.434 0.763 40 10 DCCBRO C[C@H]1C[N@@H+]2C[C@H](O)C[C@@H]2CN1Cc1ccc(N(C)CCO)cc1 ZINC000072324775 191123393 /nfs/dbraw/zinc/12/33/93/191123393.db2.gz YPBRTQOQDPYKRD-BMGDILEWSA-N 1 0 319.449 0.754 40 10 DCCBRO C[C@@H]1C[N@@H+]2C[C@H](O)C[C@H]2CN1Cc1ccc(N(C)CCO)cc1 ZINC000072324844 191123439 /nfs/dbraw/zinc/12/34/39/191123439.db2.gz YPBRTQOQDPYKRD-FHLIZLRMSA-N 1 0 319.449 0.754 40 10 DCCBRO Cc1ccc(NC(=O)C=C2SC(NC(N)=[NH2+])=NC2=O)cc1 ZINC000020799735 415153120 /nfs/dbraw/zinc/15/31/20/415153120.db2.gz GBWRLXBUTJWGGZ-RMKNXTFCSA-N 1 0 303.347 0.930 40 10 DCCBRO CN1[C@@H]2C[N@H+](Cc3ccccc3O)C[C@@H]2OCCS1(=O)=O ZINC001534640225 1011602075 /nfs/dbraw/zinc/60/20/75/1011602075.db2.gz VYBSRAJQZUBMIG-OCCSQVGLSA-N 1 0 312.391 0.237 40 10 DCCBRO C[C@H]1C[N@@H+]2C[C@H](O)C[C@H]2CN1Cc1ccc(N(C)CCO)cc1 ZINC000072324776 191122791 /nfs/dbraw/zinc/12/27/91/191122791.db2.gz YPBRTQOQDPYKRD-JCGIZDLHSA-N 1 0 319.449 0.754 40 10 DCCBRO COC(=O)C[C@@H](CC(=O)C[N+]#N)N1C(=O)c2ccccc2C1=O ZINC000004897397 545641208 /nfs/dbraw/zinc/64/12/08/545641208.db2.gz MRXIJZYJDNDQQL-SECBINFHSA-N 1 0 315.285 0.474 40 10 DCCBRO COC(=O)C[C@@H](C(=O)C[N+]#N)N1C(=O)c2ccccc2C1=O ZINC000008616009 545641750 /nfs/dbraw/zinc/64/17/50/545641750.db2.gz SYFCFVSMESNMHD-JTQLQIEISA-N 1 0 301.258 0.084 40 10 DCCBRO CC[NH+](CC)CCNC=C1C(=O)NC(=S)N(C2CC2)C1=O ZINC000103094003 1176022901 /nfs/dbraw/zinc/02/29/01/1176022901.db2.gz MFPIROHYTLAZRJ-LUAWRHEFSA-N 1 0 310.423 0.619 40 10 DCCBRO CCCCN1C(=O)C(=CNCCC[NH+](C)C)C(=O)NC1=S ZINC000102594367 1176013305 /nfs/dbraw/zinc/01/33/05/1176013305.db2.gz CSSMKNKOQZRWSV-KHPPLWFESA-N 1 0 312.439 0.866 40 10 DCCBRO Oc1ccccc1C[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCCC2)[C@H]1O ZINC000012529646 395687688 /nfs/dbraw/zinc/68/76/88/395687688.db2.gz BPXQXZATAUVMRJ-OVYGPGRDSA-N 1 0 320.389 0.431 40 10 biogenic,in-vitro DCCBRO C[NH+](C)CCCn1c2c(n[n+]1[O-])C(=O)c1ccccc1C2=O ZINC000066088746 184388043 /nfs/dbraw/zinc/38/80/43/184388043.db2.gz ORIMHDAKACZVIL-UHFFFAOYSA-N 1 0 300.318 0.244 40 10 DCCBRO COc1ccc(N2CC[NH2+][C@H](C(=O)N3CCC(O)CC3)C2)cc1 ZINC000257272983 203001108 /nfs/dbraw/zinc/00/11/08/203001108.db2.gz NETIVNMRPVHKNH-INIZCTEOSA-N 1 0 319.405 0.457 40 10 DCCBRO CC[C@@H](C)N1C(=O)C(=CN[C@H]2CCCC[C@@H]2[NH3+])C(=O)NC1=S ZINC000019361650 280104001 /nfs/dbraw/zinc/10/40/01/280104001.db2.gz GBHDLDQHKWFARI-KWADKKRBSA-N 1 0 324.450 0.772 40 10 DCCBRO COC(=O)C[C@H](C(=O)C[N+]#N)N1C(=O)c2ccccc2C1=O ZINC000004758218 545641029 /nfs/dbraw/zinc/64/10/29/545641029.db2.gz SYFCFVSMESNMHD-SNVBAGLBSA-N 1 0 301.258 0.084 40 10 DCCBRO C[NH+](C)CCCn1c2c(n[n+]1[O-])C(=O)c1ccccc1C2=O ZINC000408710515 239275253 /nfs/dbraw/zinc/27/52/53/239275253.db2.gz ORIMHDAKACZVIL-UHFFFAOYSA-O 1 0 301.326 0.458 40 10 DCCBRO CC[C@H](C)N1C(=O)C(=CNCCC[NH+](C)C)C(=O)NC1=S ZINC000103105788 1176023150 /nfs/dbraw/zinc/02/31/50/1176023150.db2.gz GXPKQCJLMYDTLU-RGAIUGGKSA-N 1 0 312.439 0.865 40 10 DCCBRO