smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NNc1cccc(-c2nn[nH]n2)c1)[C@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000826448353 607714747 /nfs/dbraw/zinc/71/47/47/607714747.db2.gz RLVXWAUWKHJFLP-QGZVFWFLSA-N 1 2 381.415 2.114 20 50 GEGDLO O=C(NNc1cccc(-c2nn[nH]n2)c1)[C@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000826448353 607714749 /nfs/dbraw/zinc/71/47/49/607714749.db2.gz RLVXWAUWKHJFLP-QGZVFWFLSA-N 1 2 381.415 2.114 20 50 GEGDLO CCC[NH+](CCC)CCCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825313649 608575458 /nfs/dbraw/zinc/57/54/58/608575458.db2.gz NEBLEBSGLRRMEZ-UHFFFAOYSA-N 1 2 380.884 2.260 20 50 GEGDLO O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cccc(C[NH+]2CCCC2)c1 ZINC000826445795 608576543 /nfs/dbraw/zinc/57/65/43/608576543.db2.gz KNOXSIQKKRWEHN-UHFFFAOYSA-N 1 2 398.858 2.268 20 50 GEGDLO Cc1ccc2[nH+]c(CSCC(=O)NNc3cccc(-c4nn[nH]n4)c3)cn2c1 ZINC000826295818 607336252 /nfs/dbraw/zinc/33/62/52/607336252.db2.gz YZZCZEGHABVCGH-UHFFFAOYSA-N 1 2 394.464 2.199 20 50 GEGDLO O=C(NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1)c1cccc2[nH+]ccn21 ZINC000826446121 607395320 /nfs/dbraw/zinc/39/53/20/607395320.db2.gz ALQRCAPJSATLGI-UHFFFAOYSA-N 1 2 388.313 2.290 20 50 GEGDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2ncccc2NC(=O)CCl)CC1 ZINC001164917222 721818416 /nfs/dbraw/zinc/81/84/16/721818416.db2.gz DRQGPBFJHFAQRQ-UHFFFAOYSA-N 1 2 388.903 2.205 20 50 GEGDLO O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000826446365 607340896 /nfs/dbraw/zinc/34/08/96/607340896.db2.gz IVPTZWRGJKKXCQ-KRWDZBQOSA-N 1 2 381.415 2.114 20 50 GEGDLO O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000826446365 607340898 /nfs/dbraw/zinc/34/08/98/607340898.db2.gz IVPTZWRGJKKXCQ-KRWDZBQOSA-N 1 2 381.415 2.114 20 50 GEGDLO O=C(NNc1cccc(-c2nn[nH]n2)c1)[C@@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000826448352 607714516 /nfs/dbraw/zinc/71/45/16/607714516.db2.gz RLVXWAUWKHJFLP-KRWDZBQOSA-N 1 2 381.415 2.114 20 50 GEGDLO O=C(NNc1cccc(-c2nn[nH]n2)c1)[C@@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000826448352 607714518 /nfs/dbraw/zinc/71/45/18/607714518.db2.gz RLVXWAUWKHJFLP-KRWDZBQOSA-N 1 2 381.415 2.114 20 50 GEGDLO CC[N@H+](C)[C@@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccccc1 ZINC000825390452 608581206 /nfs/dbraw/zinc/58/12/06/608581206.db2.gz FINSDSAFCMZXJN-OAHLLOKOSA-N 1 2 386.847 2.051 20 50 GEGDLO CC[N@@H+](C)[C@@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccccc1 ZINC000825390452 608581208 /nfs/dbraw/zinc/58/12/08/608581208.db2.gz FINSDSAFCMZXJN-OAHLLOKOSA-N 1 2 386.847 2.051 20 50 GEGDLO O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000826446366 607340961 /nfs/dbraw/zinc/34/09/61/607340961.db2.gz IVPTZWRGJKKXCQ-QGZVFWFLSA-N 1 2 381.415 2.114 20 50 GEGDLO O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000826446366 607340964 /nfs/dbraw/zinc/34/09/64/607340964.db2.gz IVPTZWRGJKKXCQ-QGZVFWFLSA-N 1 2 381.415 2.114 20 50 GEGDLO ICCC[N@@H+]1CCO[C@@H](c2cccc(-c3nn[nH]n3)c2)C1 ZINC000826379166 609296925 /nfs/dbraw/zinc/29/69/25/609296925.db2.gz KTDYODFCQGIHGF-CYBMUJFWSA-N 1 2 399.236 2.065 20 50 GEGDLO ICCC[N@H+]1CCO[C@@H](c2cccc(-c3nn[nH]n3)c2)C1 ZINC000826379166 609296926 /nfs/dbraw/zinc/29/69/26/609296926.db2.gz KTDYODFCQGIHGF-CYBMUJFWSA-N 1 2 399.236 2.065 20 50 GEGDLO O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000826445741 608628680 /nfs/dbraw/zinc/62/86/80/608628680.db2.gz HWSLHRGYCPFIDI-UHFFFAOYSA-N 1 2 398.858 2.268 20 50 GEGDLO Cc1ccc2[nH+]c(CSCC(=O)NNc3ccc(-c4nn[nH]n4)cc3)cn2c1 ZINC000826295840 607355580 /nfs/dbraw/zinc/35/55/80/607355580.db2.gz ZZGBWYDJMHSLQB-UHFFFAOYSA-N 1 2 394.464 2.199 20 50 GEGDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2ccc(NC(=O)CCl)cn2)CC1 ZINC001164919110 721820655 /nfs/dbraw/zinc/82/06/55/721820655.db2.gz MMVMQDIFTFQQPD-UHFFFAOYSA-N 1 2 388.903 2.205 20 50 GEGDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1ncccc1NC(=O)CCl)C2 ZINC001165009986 721712227 /nfs/dbraw/zinc/71/22/27/721712227.db2.gz XNRJZSUUDXQCRV-UHFFFAOYSA-N 1 2 391.907 2.101 20 50 GEGDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1ncccc1NC(=O)CCl)C2 ZINC001165009986 721712233 /nfs/dbraw/zinc/71/22/33/721712233.db2.gz XNRJZSUUDXQCRV-UHFFFAOYSA-N 1 2 391.907 2.101 20 50 GEGDLO O=C(NNc1ccc(-c2nn[nH]n2)cc1)Nc1nc(C[NH+]2CCCCC2)cs1 ZINC000826446320 607672494 /nfs/dbraw/zinc/67/24/94/607672494.db2.gz HNZQSZKVPZVXIN-UHFFFAOYSA-N 1 2 399.484 2.458 20 50 GEGDLO CC[N@H+](C)[C@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccccc1 ZINC000825390451 608581717 /nfs/dbraw/zinc/58/17/17/608581717.db2.gz FINSDSAFCMZXJN-HNNXBMFYSA-N 1 2 386.847 2.051 20 50 GEGDLO CC[N@@H+](C)[C@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccccc1 ZINC000825390451 608581719 /nfs/dbraw/zinc/58/17/19/608581719.db2.gz FINSDSAFCMZXJN-HNNXBMFYSA-N 1 2 386.847 2.051 20 50 GEGDLO ICCC[N@@H+]1CCO[C@H](c2cccc(-c3nn[nH]n3)c2)C1 ZINC000826379167 609296734 /nfs/dbraw/zinc/29/67/34/609296734.db2.gz KTDYODFCQGIHGF-ZDUSSCGKSA-N 1 2 399.236 2.065 20 50 GEGDLO ICCC[N@H+]1CCO[C@H](c2cccc(-c3nn[nH]n3)c2)C1 ZINC000826379167 609296736 /nfs/dbraw/zinc/29/67/36/609296736.db2.gz KTDYODFCQGIHGF-ZDUSSCGKSA-N 1 2 399.236 2.065 20 50 GEGDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1ccc(NC(=O)CCl)cn1)C2 ZINC001165011789 721718174 /nfs/dbraw/zinc/71/81/74/721718174.db2.gz UWIXSIFHCVJUAL-UHFFFAOYSA-N 1 2 391.907 2.101 20 50 GEGDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1ccc(NC(=O)CCl)cn1)C2 ZINC001165011789 721718176 /nfs/dbraw/zinc/71/81/76/721718176.db2.gz UWIXSIFHCVJUAL-UHFFFAOYSA-N 1 2 391.907 2.101 20 50 GEGDLO