smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CC1CCCCCC1 ZINC000026658898 202147131 /nfs/dbraw/zinc/14/71/31/202147131.db2.gz XJGQWRBLZQDGDM-UHFFFAOYSA-N 4 2 326.573 2.505 1 0 EFAFLP [NH3+][C@H]1C[C@@H]([N@@H+]2Cc3cncnc3C2)CC[C@@H]1c1cc(F)c(F)cc1F ZINC000028822672 202177900 /nfs/dbraw/zinc/17/79/00/202177900.db2.gz QTMJMQHWIYCNRI-JKDFXYPNSA-N 2 2 348.372 2.873 1 0 EFAFLP [NH3+][C@H]1C[C@@H]([N@H+]2Cc3cncnc3C2)CC[C@@H]1c1cc(F)c(F)cc1F ZINC000028822672 202177903 /nfs/dbraw/zinc/17/79/03/202177903.db2.gz QTMJMQHWIYCNRI-JKDFXYPNSA-N 2 2 348.372 2.873 1 0 EFAFLP C=C(c1ccc(Cl)cc1OC[C@H](O)C[NH2+]C(C)C)n1cc[nH+]c1 ZINC000040466281 213309252 /nfs/dbraw/zinc/30/92/52/213309252.db2.gz REWYWAMWWSKDBY-OAHLLOKOSA-N 2 2 335.835 2.793 1 0 EFAFLP Cc1c[nH+]c(NCCC[NH+]2CCOCC2)c2c3c[nH+]ccc3[nH]c21 ZINC000100797088 219107034 /nfs/dbraw/zinc/10/70/34/219107034.db2.gz UFMZMUAGCVUMBW-UHFFFAOYSA-N 3 2 325.416 2.505 1 0 EFAFLP O=C(CC[NH+]1CCC(Cc2c[nH+]c[nH]2)CC1)Nc1cccc(F)c1 ZINC000003919873 210093942 /nfs/dbraw/zinc/09/39/42/210093942.db2.gz XYJMAXNKTLJWRH-UHFFFAOYSA-N 2 2 330.407 2.832 1 0 EFAFLP O=C(CC[NH+]1CCC(Cc2c[nH]c[nH+]2)CC1)Nc1cccc(F)c1 ZINC000003919873 210093941 /nfs/dbraw/zinc/09/39/41/210093941.db2.gz XYJMAXNKTLJWRH-UHFFFAOYSA-N 2 2 330.407 2.832 1 0 EFAFLP C=C(c1cccc(C)c1OC[C@H](O)C[NH2+]C(C)(C)C)n1cc[nH+]c1 ZINC000033886628 212966958 /nfs/dbraw/zinc/96/69/58/212966958.db2.gz XMAYIBYRAZTZSW-MRXNPFEDSA-N 2 2 329.444 2.838 1 0 EFAFLP O=C([C@@H](c1ccc(F)cc1)[NH+]1CCCCC1)N1CCn2c[nH+]cc2C1 ZINC000072129623 216020011 /nfs/dbraw/zinc/02/00/11/216020011.db2.gz GXEGCDYBHDQNEM-GOSISDBHSA-N 2 2 342.418 2.592 1 0 EFAFLP [NH3+]C1CC[NH+](Cc2ccn3ncnc(Nc4cccc(F)c4)c23)CC1 ZINC000066252658 215028345 /nfs/dbraw/zinc/02/83/45/215028345.db2.gz HWTNQKRGLLXUKG-UHFFFAOYSA-N 2 2 340.406 2.535 1 0 EFAFLP COCC[N@@H+]1CCC[C@]2(CC[NH+](Cc3nc4c(s3)CCCC4)C2)C1 ZINC000020212264 202034762 /nfs/dbraw/zinc/03/47/62/202034762.db2.gz MLPLILQUFIEBMQ-IBGZPJMESA-N 2 2 349.544 2.956 1 0 EFAFLP COCC[N@H+]1CCC[C@]2(CC[NH+](Cc3nc4c(s3)CCCC4)C2)C1 ZINC000020212264 202034766 /nfs/dbraw/zinc/03/47/66/202034766.db2.gz MLPLILQUFIEBMQ-IBGZPJMESA-N 2 2 349.544 2.956 1 0 EFAFLP COCC[NH+]1CCC[C@]2(CC[N@H+](Cc3nc4c(s3)CCCC4)C2)C1 ZINC000020212264 202034769 /nfs/dbraw/zinc/03/47/69/202034769.db2.gz MLPLILQUFIEBMQ-IBGZPJMESA-N 2 2 349.544 2.956 1 0 EFAFLP COCC[NH+]1CCC[C@]2(CC[N@@H+](Cc3nc4c(s3)CCCC4)C2)C1 ZINC000020212264 202034771 /nfs/dbraw/zinc/03/47/71/202034771.db2.gz MLPLILQUFIEBMQ-IBGZPJMESA-N 2 2 349.544 2.956 1 0 EFAFLP Cc1ccc(Nc2ncnn3ccc(C[NH+]4CCC([NH3+])CC4)c23)cc1 ZINC000066252657 215028495 /nfs/dbraw/zinc/02/84/95/215028495.db2.gz DNUXMLXSNBBBRZ-UHFFFAOYSA-N 2 2 336.443 2.704 1 0 EFAFLP C[C@H](c1cccc(N)[nH+]1)N(CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066076153 215007010 /nfs/dbraw/zinc/00/70/10/215007010.db2.gz PVNOQBSJJFCQGF-CQSZACIVSA-N 2 2 338.459 2.842 1 0 EFAFLP C=C(c1cc(Cl)ccc1OC[C@@H](O)C[NH2+]C(C)C)n1cc[nH+]c1 ZINC000040466598 213310146 /nfs/dbraw/zinc/31/01/46/213310146.db2.gz KUXZXMUDNXFJNC-HNNXBMFYSA-N 2 2 335.835 2.793 1 0 EFAFLP CC[C@@H](C[C@H]([NH3+])C(=O)N1CCCCC1)[NH2+]Cc1ccc(Cl)cc1 ZINC000036351235 213087632 /nfs/dbraw/zinc/08/76/32/213087632.db2.gz JNNGCIXRTQNRGM-IRXDYDNUSA-N 2 2 337.895 2.938 1 0 EFAFLP COCC[N@@H+]1CCC[C@@]2(CC[NH+](Cc3nc4c(s3)CCCC4)C2)C1 ZINC000020212260 202035114 /nfs/dbraw/zinc/03/51/14/202035114.db2.gz MLPLILQUFIEBMQ-LJQANCHMSA-N 2 2 349.544 2.956 1 0 EFAFLP COCC[N@H+]1CCC[C@@]2(CC[NH+](Cc3nc4c(s3)CCCC4)C2)C1 ZINC000020212260 202035115 /nfs/dbraw/zinc/03/51/15/202035115.db2.gz MLPLILQUFIEBMQ-LJQANCHMSA-N 2 2 349.544 2.956 1 0 EFAFLP COCC[NH+]1CCC[C@@]2(CC[N@H+](Cc3nc4c(s3)CCCC4)C2)C1 ZINC000020212260 202035118 /nfs/dbraw/zinc/03/51/18/202035118.db2.gz MLPLILQUFIEBMQ-LJQANCHMSA-N 2 2 349.544 2.956 1 0 EFAFLP COCC[NH+]1CCC[C@@]2(CC[N@@H+](Cc3nc4c(s3)CCCC4)C2)C1 ZINC000020212260 202035120 /nfs/dbraw/zinc/03/51/20/202035120.db2.gz MLPLILQUFIEBMQ-LJQANCHMSA-N 2 2 349.544 2.956 1 0 EFAFLP CN(C(=O)/C=C/C[NH+](C)C)c1ccc2nc(Cl)c3c[nH+]cn3c2c1 ZINC000073164573 203258619 /nfs/dbraw/zinc/25/86/19/203258619.db2.gz AECWUIGFVNZNGR-SNAWJCMRSA-N 2 2 343.818 2.617 1 0 EFAFLP CCCc1c[nH]c([C@@H]2Cc3cc(Cl)ccc3N2C(=O)[C@H](C)[NH3+])[nH+]1 ZINC000004626781 210234748 /nfs/dbraw/zinc/23/47/48/210234748.db2.gz IOJGOMBPHWQRHH-BONVTDFDSA-N 2 2 332.835 2.993 1 0 EFAFLP c1ccc(N2CCC(c3nnc4n3-c3ccccc3C[NH2+]C4)CC2)[nH+]c1 ZINC000072123451 216014809 /nfs/dbraw/zinc/01/48/09/216014809.db2.gz UFNVTSRFWHPLTQ-UHFFFAOYSA-N 2 2 346.438 2.650 1 0 EFAFLP Cc1cccc(Nc2ncnn3ccc(C[NH+]4CCC([NH3+])CC4)c23)c1 ZINC000066259015 215027749 /nfs/dbraw/zinc/02/77/49/215027749.db2.gz LXGQRZKYRSBDJV-UHFFFAOYSA-N 2 2 336.443 2.704 1 0 EFAFLP CNc1cc(C)[nH+]c(-c2cc(NC3CC[NH2+]CC3)nc3[nH]ccc32)n1 ZINC000072159235 216049420 /nfs/dbraw/zinc/04/94/20/216049420.db2.gz XZSDPMYHPPGZTG-UHFFFAOYSA-N 2 2 337.431 2.534 1 0 EFAFLP COc1ccc(-c2ccc3c(c2)[nH+]c(N)nc3N2CC[NH+](C)CC2)cc1 ZINC000073223156 216366635 /nfs/dbraw/zinc/36/66/35/216366635.db2.gz CPQXBQUJESTPCP-UHFFFAOYSA-N 2 2 349.438 2.639 1 0 EFAFLP C/C=C(\c1ccccc1OC[C@@H](O)C[NH2+]C(C)(C)C)n1cc[nH+]c1 ZINC000040503493 213324934 /nfs/dbraw/zinc/32/49/34/213324934.db2.gz NJUGSWVOMJYGDX-YQYCVOEHSA-N 2 2 329.444 2.920 1 0 EFAFLP C[NH+](C)CCCn1cc(C[NH2+]CC[NH+]2CCCC2)c2ccccc21 ZINC000095593742 218443741 /nfs/dbraw/zinc/44/37/41/218443741.db2.gz ZBZLNNICIZYUIQ-UHFFFAOYSA-N 3 2 328.504 2.778 1 0 EFAFLP C[NH+](C)CCc1nnc2n1-c1ccccc1C(c1ccccc1)=[NH+]C2 ZINC000027323387 202153761 /nfs/dbraw/zinc/15/37/61/202153761.db2.gz YIBGSUCSGGBWFF-UHFFFAOYSA-N 2 2 331.423 2.722 1 0 EFAFLP COc1ccc(NC(=O)CC[NH+]2CCC(Cc3c[nH]c[nH+]3)CC2)cc1 ZINC000028564031 202172253 /nfs/dbraw/zinc/17/22/53/202172253.db2.gz HUTGFKUTTGDNOK-UHFFFAOYSA-N 2 2 342.443 2.702 1 0 EFAFLP COc1ccc(NC(=O)CC[NH+]2CCC(Cc3c[nH+]c[nH]3)CC2)cc1 ZINC000028564031 202172256 /nfs/dbraw/zinc/17/22/56/202172256.db2.gz HUTGFKUTTGDNOK-UHFFFAOYSA-N 2 2 342.443 2.702 1 0 EFAFLP Cc1[nH+]c2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CC[NH2+]C2)cc1 ZINC000072142726 203168352 /nfs/dbraw/zinc/16/83/52/203168352.db2.gz TURZTJPQDFCHMU-QGZVFWFLSA-N 2 2 334.423 2.768 1 0 EFAFLP O=C1CC[N@H+](CCc2ccc(N3CCC([NH+]4CCCC4)CC3)cc2)C1 ZINC000103298451 204072951 /nfs/dbraw/zinc/07/29/51/204072951.db2.gz XPRMMXSSYNEQNJ-UHFFFAOYSA-N 2 2 341.499 2.569 1 0 EFAFLP O=C1CC[N@@H+](CCc2ccc(N3CCC([NH+]4CCCC4)CC3)cc2)C1 ZINC000103298451 204072954 /nfs/dbraw/zinc/07/29/54/204072954.db2.gz XPRMMXSSYNEQNJ-UHFFFAOYSA-N 2 2 341.499 2.569 1 0 EFAFLP C[NH+]1CCN(c2nc(N)[nH+]c3cc(-c4ccsc4)ccc32)CC1 ZINC000073223162 216366677 /nfs/dbraw/zinc/36/66/77/216366677.db2.gz PRWLDKKWXOINJS-UHFFFAOYSA-N 2 2 325.441 2.692 1 0 EFAFLP Cc1[nH+]ccc2c3ccc(NS(C)(=O)=O)cc3n(CCCC[NH3+])c21 ZINC000101500537 219129163 /nfs/dbraw/zinc/12/91/63/219129163.db2.gz RIYODNJHOSJJLJ-UHFFFAOYSA-N 2 2 346.456 2.608 1 0 EFAFLP C=C(c1ccc(Cl)cc1OC[C@@H](O)C[NH2+]C(C)C)n1cc[nH+]c1 ZINC000040466279 213309172 /nfs/dbraw/zinc/30/91/72/213309172.db2.gz REWYWAMWWSKDBY-HNNXBMFYSA-N 2 2 335.835 2.793 1 0 EFAFLP O=C([C@H](c1ccc(F)cc1)[NH+]1CCCCC1)N1CCn2c[nH+]cc2C1 ZINC000072129622 280123326 /nfs/dbraw/zinc/12/33/26/280123326.db2.gz GXEGCDYBHDQNEM-SFHVURJKSA-N 2 2 342.418 2.592 1 0 EFAFLP Cc1cc(C[N@@H+]2CC[C@H](C3CC[NH+](Cc4cccnc4)CC3)C2)n[nH]1 ZINC000011664144 211232081 /nfs/dbraw/zinc/23/20/81/211232081.db2.gz GMZMENAODCWIKL-IBGZPJMESA-N 2 2 339.487 2.847 1 0 EFAFLP Cc1cc(C[N@H+]2CC[C@H](C3CC[NH+](Cc4cccnc4)CC3)C2)n[nH]1 ZINC000011664144 211232084 /nfs/dbraw/zinc/23/20/84/211232084.db2.gz GMZMENAODCWIKL-IBGZPJMESA-N 2 2 339.487 2.847 1 0 EFAFLP Cc1cc(C[N@@H+]2CC[C@@H](C3CC[NH+](Cc4cccnc4)CC3)C2)n[nH]1 ZINC000011664145 211231140 /nfs/dbraw/zinc/23/11/40/211231140.db2.gz GMZMENAODCWIKL-LJQANCHMSA-N 2 2 339.487 2.847 1 0 EFAFLP Cc1cc(C[N@H+]2CC[C@@H](C3CC[NH+](Cc4cccnc4)CC3)C2)n[nH]1 ZINC000011664145 211231146 /nfs/dbraw/zinc/23/11/46/211231146.db2.gz GMZMENAODCWIKL-LJQANCHMSA-N 2 2 339.487 2.847 1 0 EFAFLP COc1cccc(Cc2[nH]c3ccc(N4CC[NH+](C)CC4)cc3[nH+]2)c1 ZINC000587932017 1316555986 /nfs/dbraw/zinc/55/59/86/1316555986.db2.gz TYZFOSKMYRUOMS-UHFFFAOYSA-N 2 2 336.439 2.914 1 0 EFAFLP