smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2nc3cc(Cl)ccc3c(NCCC[N@H+](C)CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)c2c1 ZINC000028640266 561942743 /nfs/dbraw/zinc/94/27/43/561942743.db2.gz UPJOSXKZMBUKMA-UHFFFAOYSA-N 2 3 628.604 8.649 1 10 KKCFHP COc1ccc2nc3cc(Cl)ccc3c(NCCC[N@@H+](C)CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)c2c1 ZINC000028640266 561942745 /nfs/dbraw/zinc/94/27/45/561942745.db2.gz UPJOSXKZMBUKMA-UHFFFAOYSA-N 2 3 628.604 8.649 1 10 KKCFHP COc1cc(CNc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc3cc(NC(=O)CC[NH+]4CCCC4)ccc32)cc(OC)c1 ZINC000028878736 561976070 /nfs/dbraw/zinc/97/60/70/561976070.db2.gz UMVPOIZDIWBNHW-UHFFFAOYSA-N 2 3 624.786 5.866 1 10 KKCFHP COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)[C@@H](CCCC[NH3+])NC(=O)OC(C)(C)C)c2c1 ZINC000095545463 562758082 /nfs/dbraw/zinc/75/80/82/562758082.db2.gz XXGNVUVMNONZCU-KXQOOQHDSA-N 2 3 842.869 9.569 1 10 KKCFHP COc1ccc2nc3cc(Cl)ccc3c(NCCC[NH2+]CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)c2c1 ZINC000006004455 561701157 /nfs/dbraw/zinc/70/11/57/561701157.db2.gz JXKNOHCXCIJXLN-UHFFFAOYSA-N 2 3 614.577 8.307 1 10 KKCFHP O=C(CC[NH+]1CCCC1)Nc1ccc2c(c1)nc1cc(NC(=O)CC[NH+]3CCCC3)ccc1c2NCC[NH+]1CCCCC1 ZINC000027520683 561863674 /nfs/dbraw/zinc/86/36/74/561863674.db2.gz UFUWKXJFGOPADZ-UHFFFAOYSA-N 3 3 585.797 5.135 1 10 KKCFHP O=C(CC[NH+]1CCCC1)Nc1ccc2c(c1)nc1cc(NC(=O)CC[NH+]3CCCC3)ccc1c2NCc1ccc(F)c(F)c1 ZINC000028878731 561976062 /nfs/dbraw/zinc/97/60/62/561976062.db2.gz NGMQRZIFCCYTRG-UHFFFAOYSA-N 2 3 600.714 6.127 1 10 KKCFHP COc1cc(CNc2c3ccc(NC(=O)CC[NH+]4CCCCC4)cc3nc3cc(NC(=O)CC[NH+]4CCCCC4)ccc32)cc(OC)c1 ZINC000028878764 561976072 /nfs/dbraw/zinc/97/60/72/561976072.db2.gz TXLAEUZIQZZVCN-UHFFFAOYSA-N 2 3 652.840 6.646 1 10 KKCFHP COc1cccc(Nc2c3cc(NC(=O)CC[NH+]4CCCC4)ccc3nc3ccc(NC(=O)CC[NH+]4CCCC4)cc32)c1 ZINC000027519572 561863144 /nfs/dbraw/zinc/86/31/44/561863144.db2.gz QGDWEQNFZAABJR-UHFFFAOYSA-N 2 3 580.733 5.989 1 10 KKCFHP COc1ccc(Nc2c3cc(NC(=O)CC[NH+]4CCCC4)ccc3nc3ccc(NC(=O)CC[NH+]4CCCC4)cc32)cc1 ZINC000027520593 561863713 /nfs/dbraw/zinc/86/37/13/561863713.db2.gz CHAFLPSILAMSNA-UHFFFAOYSA-N 2 3 580.733 5.989 1 10 KKCFHP NC(CC(=O)NCCCNc1c2ccccc2[nH+]c2ccccc21)CC(=O)NCCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000027851611 561886128 /nfs/dbraw/zinc/88/61/28/561886128.db2.gz PGDRCXKBHJYINR-UHFFFAOYSA-N 2 3 613.766 5.734 1 10 KKCFHP CN(C)c1cccc(Nc2c3cc(NC(=O)CC[NH+]4CCCC4)ccc3nc3ccc(NC(=O)CC[NH+]4CCCC4)cc32)c1 ZINC000027518086 561861815 /nfs/dbraw/zinc/86/18/15/561861815.db2.gz YAKHEUBJHCASDZ-UHFFFAOYSA-N 2 3 593.776 6.046 1 10 KKCFHP O=C(CC[NH+]1CCCC1)Nc1ccc2c(c1)nc1ccc(NC(=O)CC[NH+]3CCCC3)cc1c2NC1CCCCC1 ZINC000027518434 561862258 /nfs/dbraw/zinc/86/22/58/561862258.db2.gz KOZMBKDPRADOGA-UHFFFAOYSA-N 2 3 556.755 5.981 1 10 KKCFHP Nc1cccc(Nc2c3cc(NC(=O)CC[NH+]4CCCC4)ccc3nc3ccc(NC(=O)CC[NH+]4CCCC4)cc32)c1 ZINC000027518087 561861846 /nfs/dbraw/zinc/86/18/46/561861846.db2.gz RGTBKYPFAIYIQE-UHFFFAOYSA-N 2 3 565.722 5.563 1 10 KKCFHP CN(C)c1ccc(Nc2c3cc(NC(=O)CC[NH+]4CCCC4)ccc3nc3ccc(NC(=O)CC[NH+]4CCCC4)cc32)cc1 ZINC000027520374 561863504 /nfs/dbraw/zinc/86/35/04/561863504.db2.gz INVNMQKEIVCKFW-UHFFFAOYSA-N 2 3 593.776 6.046 1 10 KKCFHP Nc1ccc(Nc2c3cc(NC(=O)CC[NH+]4CCCC4)ccc3nc3ccc(NC(=O)CC[NH+]4CCCC4)cc32)cc1 ZINC000027520376 561863523 /nfs/dbraw/zinc/86/35/23/561863523.db2.gz YQJVVNZTCPSKPO-UHFFFAOYSA-N 2 3 565.722 5.563 1 10 KKCFHP CCCCCC[N@H+](CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc21)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21 ZINC000028640552 561942952 /nfs/dbraw/zinc/94/29/52/561942952.db2.gz UEQPICKVPRUXTO-UHFFFAOYSA-N 2 3 698.739 10.600 1 10 KKCFHP CCCCCC[N@@H+](CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc21)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21 ZINC000028640552 561942954 /nfs/dbraw/zinc/94/29/54/561942954.db2.gz UEQPICKVPRUXTO-UHFFFAOYSA-N 2 3 698.739 10.600 1 10 KKCFHP Cc1cccc(CNc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc3cc(NC(=O)CC[NH+]4CCCC4)ccc32)c1 ZINC000028878740 561976048 /nfs/dbraw/zinc/97/60/48/561976048.db2.gz GEXLSMWQIPHMJU-UHFFFAOYSA-N 2 3 578.761 6.157 1 10 KKCFHP Cc1cccc(CNc2c3ccc(NC(=O)CC[NH+]4CCC(C)CC4)cc3nc3cc(NC(=O)CC[NH+]4CCC(C)CC4)ccc32)c1 ZINC000028878774 561976171 /nfs/dbraw/zinc/97/61/71/561976171.db2.gz URTXCSNQUDVYOC-UHFFFAOYSA-N 2 3 634.869 7.430 1 10 KKCFHP c1ccc2c(c1)[nH+]c1ccccc1c2NCCN1CCN(CCNc2c3ccccc3[nH+]c3ccccc32)CC1 ZINC000029335316 562014194 /nfs/dbraw/zinc/01/41/94/562014194.db2.gz TWRAOHAOFXWIAQ-UHFFFAOYSA-N 2 3 526.688 6.231 1 10 KKCFHP O=C(CC[NH+]1CCCC1)Nc1ccc2nc3ccc(NC(=O)CC[NH+]4CCCC4)cc3c(Nc3ccccc3)c2c1 ZINC000027519574 561863131 /nfs/dbraw/zinc/86/31/31/561863131.db2.gz LHNWVALUXOHYJY-UHFFFAOYSA-N 2 3 550.707 5.980 1 10 KKCFHP O=C(CC[NH+]1CCCC1)Nc1ccc2c(c1)nc1cc(NC(=O)CC[NH+]3CCCC3)ccc1c2NCc1cccnc1 ZINC000027517523 561861303 /nfs/dbraw/zinc/86/13/03/561861303.db2.gz ZMYGHFCQYSJDJS-UHFFFAOYSA-N 2 3 565.722 5.244 1 10 KKCFHP O=C(CC[NH+]1CCCC1)Nc1ccc2nc3ccc(NC(=O)CC[NH+]4CCCC4)cc3c(Nc3ccccc3O)c2c1 ZINC000027517942 561861720 /nfs/dbraw/zinc/86/17/20/561861720.db2.gz QFRLYNKFWLURMD-UHFFFAOYSA-N 2 3 566.706 5.686 1 10 KKCFHP Nc1ccccc1Nc1c2cc(NC(=O)CC[NH+]3CCCC3)ccc2nc2ccc(NC(=O)CC[NH+]3CCCC3)cc21 ZINC000027519329 561863038 /nfs/dbraw/zinc/86/30/38/561863038.db2.gz ZKZZIOIEKVPIQX-UHFFFAOYSA-N 2 3 565.722 5.563 1 10 KKCFHP COc1ccc2nc3cc(Cl)ccc3c(NCCC[NH2+]CCCNc3c4ccccc4[nH+]c4ccccc43)c2c1 ZINC000029251442 562011269 /nfs/dbraw/zinc/01/12/69/562011269.db2.gz SLWBSFDUIHAUMA-UHFFFAOYSA-N 2 3 550.106 7.645 1 10 KKCFHP COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)[C@H](CCCC[NH3+])NC(=O)OC(C)(C)C)c2c1 ZINC000095545462 562758068 /nfs/dbraw/zinc/75/80/68/562758068.db2.gz XXGNVUVMNONZCU-LHEWISCISA-N 2 3 842.869 9.569 1 10 KKCFHP O=C(CC[NH+]1CCCC1)Nc1ccc2c(c1)nc1cc(NC(=O)CC[NH+]3CCCC3)ccc1c2NC1CCCCC1 ZINC000027518782 561862633 /nfs/dbraw/zinc/86/26/33/561862633.db2.gz UGUCYDZIEHMKSK-UHFFFAOYSA-N 2 3 556.755 5.981 1 10 KKCFHP COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)CC[NH+]3CCCCC3)c2c1 ZINC000095544698 562757805 /nfs/dbraw/zinc/75/78/05/562757805.db2.gz XKKOTZAWXHBAFL-UHFFFAOYSA-N 2 3 753.775 9.422 1 10 KKCFHP COc1ccc2nc3cc(Cl)ccc3c(NCCC[NH2+]CCCC[NH2+]CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc43)c2c1 ZINC000095574884 562770163 /nfs/dbraw/zinc/77/01/63/562770163.db2.gz NMKIHZILXGGHHL-UHFFFAOYSA-N 2 3 685.700 8.677 1 10 KKCFHP COc1ccc2nc3cc(Cl)ccc3c(NCCC[NH2+]CCCC[NH2+]CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)c2c1 ZINC000095574884 562770164 /nfs/dbraw/zinc/77/01/64/562770164.db2.gz NMKIHZILXGGHHL-UHFFFAOYSA-N 3 3 685.700 8.677 1 10 KKCFHP O=C(CC[NH+]1CCCC1)Nc1ccc2c(c1)nc1cc(NC(=O)CC[NH+]3CCCC3)ccc1c2Nc1ccc(NC(=O)CN2CCCC2)cc1 ZINC000028567661 561936812 /nfs/dbraw/zinc/93/68/12/561936812.db2.gz SZQZXPJGMMBMEF-UHFFFAOYSA-N 2 3 676.866 6.015 1 10 KKCFHP CCC[N@H+](CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc21)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21 ZINC000028640542 561942859 /nfs/dbraw/zinc/94/28/59/561942859.db2.gz JRSYPYPFGPTVFP-UHFFFAOYSA-N 2 3 656.658 9.430 1 10 KKCFHP CCC[N@@H+](CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc21)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21 ZINC000028640542 561942860 /nfs/dbraw/zinc/94/28/60/561942860.db2.gz JRSYPYPFGPTVFP-UHFFFAOYSA-N 2 3 656.658 9.430 1 10 KKCFHP COc1ccc2c(c1)c1c(ccc3cc[n+](CCN4CCC(C5CC[NH+](CCNc6c7ccc(Cl)cc7nc7ccc(OC)cc76)CC5)CC4)cc13)n2C ZINC000025976629 561763545 /nfs/dbraw/zinc/76/35/45/561763545.db2.gz GLMFHPXAPRIHIF-UHFFFAOYSA-N 2 3 742.388 8.680 1 10 KKCFHP COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)CC[NH+]3CCCC3)c2c1 ZINC000026579948 561805349 /nfs/dbraw/zinc/80/53/49/561805349.db2.gz AXGHORNACDBNJQ-UHFFFAOYSA-N 2 3 739.748 9.032 1 10 KKCFHP COc1ccc2nc3cc(Cl)ccc3c(NCCC[N@H+](CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)CC3CC3)c2c1 ZINC000028640548 561942852 /nfs/dbraw/zinc/94/28/52/561942852.db2.gz NGZWXDCMMSEYRD-UHFFFAOYSA-N 2 3 668.669 9.430 1 10 KKCFHP COc1ccc2nc3cc(Cl)ccc3c(NCCC[N@@H+](CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)CC3CC3)c2c1 ZINC000028640548 561942853 /nfs/dbraw/zinc/94/28/53/561942853.db2.gz NGZWXDCMMSEYRD-UHFFFAOYSA-N 2 3 668.669 9.430 1 10 KKCFHP COc1ccc2nc3cc(Cl)ccc3c(NCCC[N@@H+](CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)CCc3ccccc3)c2c1 ZINC000028640785 561942942 /nfs/dbraw/zinc/94/29/42/561942942.db2.gz FBTZNLNWUXVVSS-UHFFFAOYSA-N 2 3 718.729 10.262 1 10 KKCFHP COc1ccc2nc3cc(Cl)ccc3c(NCCC[N@H+](CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)CCc3ccccc3)c2c1 ZINC000028640785 561942944 /nfs/dbraw/zinc/94/29/44/561942944.db2.gz FBTZNLNWUXVVSS-UHFFFAOYSA-N 2 3 718.729 10.262 1 10 KKCFHP O=C(CC[NH+]1CCCC1)Nc1ccc2c(c1)nc1cc(NC(=O)CC[NH+]3CCCC3)ccc1c2NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000028878752 561976040 /nfs/dbraw/zinc/97/60/40/561976040.db2.gz QVFJDOKSLHDBFS-UHFFFAOYSA-N 2 3 700.728 7.887 1 10 KKCFHP CC[N@H+](CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc21)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21 ZINC000028640545 561942895 /nfs/dbraw/zinc/94/28/95/561942895.db2.gz YJUDLZHUJCFVOG-UHFFFAOYSA-N 2 3 642.631 9.040 1 10 KKCFHP CC[N@@H+](CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc21)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21 ZINC000028640545 561942897 /nfs/dbraw/zinc/94/28/97/561942897.db2.gz YJUDLZHUJCFVOG-UHFFFAOYSA-N 2 3 642.631 9.040 1 10 KKCFHP Cc1cccc(CNc2c3ccc(NC(=O)CC[NH+]4CCCCC4)cc3nc3cc(NC(=O)CC[NH+]4CCCCC4)ccc32)c1 ZINC000028878769 561976016 /nfs/dbraw/zinc/97/60/16/561976016.db2.gz PEDZNNNSLZTSSI-UHFFFAOYSA-N 2 3 606.815 6.938 1 10 KKCFHP O=C(CC[NH+]1CCCCC1)Nc1ccc2c(c1)nc1cc(NC(=O)CC[NH+]3CCCCC3)ccc1c2NCc1ccc(F)c(F)c1 ZINC000028878758 561976042 /nfs/dbraw/zinc/97/60/42/561976042.db2.gz MZELJHIWLXJCCZ-UHFFFAOYSA-N 2 3 628.768 6.907 1 10 KKCFHP O=C(CC[NH+]1CCCC1)Nc1ccc2c(c1)nc1cc(NC(=O)CC[NH+]3CCCC3)ccc1c2NCc1cc(F)cc(C(F)(F)F)c1 ZINC000028878746 561976060 /nfs/dbraw/zinc/97/60/60/561976060.db2.gz UYTKVSAJFVLONJ-UHFFFAOYSA-N 2 3 650.721 7.007 1 10 KKCFHP CN(CCCNc1ccc2c3c(nn2CCC[NH+](C)C)-c2cnccc2C(=O)c31)CCCNc1ccc2c3c(nn2CCC[NH+](C)C)-c2cnccc2C(=O)c31 ZINC000095608111 562783359 /nfs/dbraw/zinc/78/33/59/562783359.db2.gz GWVJNXNFRFCESU-UHFFFAOYSA-N 2 3 753.956 5.738 1 10 KKCFHP