smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc2c1nc1c(C)cccc1c2Nc1ccc(NS(=O)(=O)CCCC[NH3+])cc1 ZINC000026940367 563037993 /nfs/dbraw/zinc/03/79/93/563037993.db2.gz VIBVPFRGKHHCIS-UHFFFAOYSA-N 1 3 448.592 5.229 1 10 IKCFHO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(C[NH+](CC)CC)c1[O-] ZINC000028007393 563049469 /nfs/dbraw/zinc/04/94/69/563049469.db2.gz KWONJCLDLJEYEX-UHFFFAOYSA-N 1 3 441.019 6.021 1 10 IKCFHO CCC[NH+](CCC)[C@H](C)CC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc21 ZINC000045190052 563123307 /nfs/dbraw/zinc/12/33/07/563123307.db2.gz IAYWVCABORJZDB-RBUKOAKNSA-N 1 3 442.047 7.141 1 10 IKCFHO CCC[NH+](CCC)[C@@H](C)CC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc21 ZINC000045190044 563123389 /nfs/dbraw/zinc/12/33/89/563123389.db2.gz IAYWVCABORJZDB-MOPGFXCFSA-N 1 3 442.047 7.141 1 10 IKCFHO COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc(F)cc4)ccc32)c1O ZINC000072122706 563163886 /nfs/dbraw/zinc/16/38/86/563163886.db2.gz RREJWKQUZYYVES-UHFFFAOYSA-N 1 3 445.538 5.271 1 10 IKCFHO [O-]c1c(C[NH+]2CCCC2)cc(Nc2ccnc3cc(Cl)ccc32)cc1C[NH+]1CCCC1 ZINC000004215032 562942688 /nfs/dbraw/zinc/94/26/88/562942688.db2.gz UNJNCKMZXXZIBE-UHFFFAOYSA-N 1 3 436.987 5.529 1 10 IKCFHO [NH3+]CCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1 ZINC000026839288 563037453 /nfs/dbraw/zinc/03/74/53/563037453.db2.gz UOOQMDHRVUKLLS-UHFFFAOYSA-N 1 3 447.542 6.277 1 10 IKCFHO C[N+](C)(C)Cc1cc2ccccc2c(-c2c(O)c(C[N+](C)(C)C)cc3ccccc32)c1[O-] ZINC000040602209 563105538 /nfs/dbraw/zinc/10/55/38/563105538.db2.gz LZNXUEWROYCPCX-UHFFFAOYSA-P 1 3 430.592 5.484 1 10 IKCFHO Oc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1CNCCC12CCC[NH+]1CCC2 ZINC000040936736 563112869 /nfs/dbraw/zinc/11/28/69/563112869.db2.gz LTCYLRGWJKJLAH-UHFFFAOYSA-N 1 3 436.987 5.446 1 10 IKCFHO CCCC[NH+](CCCC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc21 ZINC000045167289 563122299 /nfs/dbraw/zinc/12/22/99/563122299.db2.gz XHSMXVBMXWMYSH-UHFFFAOYSA-N 1 3 442.047 7.144 1 10 IKCFHO [O-]c1ccccc1C[NH2+]CCCCCCCCCNc1c2ccccc2[nH+]c2c1CCCC2 ZINC000095560078 563182096 /nfs/dbraw/zinc/18/20/96/563182096.db2.gz DHSGJXAHIBZFFJ-UHFFFAOYSA-N 1 3 445.651 6.752 1 10 IKCFHO CC[NH+](CC)CCC[C@H](C)Nc1c2cc(OC)ccc2nc2cc(Cl)c([N+](=O)[O-])cc21 ZINC000037625978 563095921 /nfs/dbraw/zinc/09/59/21/563095921.db2.gz WTWMCRORZREROG-HNNXBMFYSA-N 1 3 444.963 5.881 1 10 IKCFHO CCC[NH+](CCC)[C@@H](C)CC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc21 ZINC000045190049 563123361 /nfs/dbraw/zinc/12/33/61/563123361.db2.gz IAYWVCABORJZDB-OALUTQOASA-N 1 3 442.047 7.141 1 10 IKCFHO C[N@@H+]1C[C@H](c2ccccc2)c2cc([O-])c(C[NH+]3CCCCC3)cc2C[C@@H]1Cc1ccccc1 ZINC000045323659 563130797 /nfs/dbraw/zinc/13/07/97/563130797.db2.gz PHNIMNKOWAJGED-LMSSTIIKSA-N 1 3 440.631 5.609 1 10 IKCFHO C[N@H+]1C[C@H](c2ccccc2)c2cc([O-])c(C[NH+]3CCCCC3)cc2C[C@@H]1Cc1ccccc1 ZINC000045323659 563130798 /nfs/dbraw/zinc/13/07/98/563130798.db2.gz PHNIMNKOWAJGED-LMSSTIIKSA-N 1 3 440.631 5.609 1 10 IKCFHO CC[NH+](CC)CCC[C@@H](C)Nc1c2cc(OC)ccc2nc2cc(Cl)c([N+](=O)[O-])cc21 ZINC000037625977 563095850 /nfs/dbraw/zinc/09/58/50/563095850.db2.gz WTWMCRORZREROG-OAHLLOKOSA-N 1 3 444.963 5.881 1 10 IKCFHO CCC[NH+](CCC)[C@H](C)CC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc21 ZINC000045190046 563123378 /nfs/dbraw/zinc/12/33/78/563123378.db2.gz IAYWVCABORJZDB-RTBURBONSA-N 1 3 442.047 7.141 1 10 IKCFHO C[n+]1c2c3ccccc3[nH]c2c(NC2CC[NH+](Cc3ccccc3[O-])CC2)c2ccccc21 ZINC000064560270 563156183 /nfs/dbraw/zinc/15/61/83/563156183.db2.gz AIPNZVQXIKFIRB-UHFFFAOYSA-O 1 3 437.567 5.081 1 10 IKCFHO CC[NH+](CC)Cc1ccc(Nc2c3[nH]c4ccccc4c3[n+](C)c3ccccc32)cc1[O-] ZINC000064560428 563156310 /nfs/dbraw/zinc/15/63/10/563156310.db2.gz SWFIPPPPFHYGSU-UHFFFAOYSA-O 1 3 425.556 5.590 1 10 IKCFHO COc1ccc2nc3cc(Cl)ccc3c(NC3CC[NH+](CCc4ccccc4)CC3)c2c1 ZINC000095573006 563184979 /nfs/dbraw/zinc/18/49/79/563184979.db2.gz WEFNRRYQRFBEGB-UHFFFAOYSA-N 1 3 445.994 6.169 1 10 IKCFHO CCC[NH+](CCC)CCCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc21 ZINC000045193910 563124108 /nfs/dbraw/zinc/12/41/08/563124108.db2.gz ZUJUVPIJKVSMIF-LJQANCHMSA-N 1 3 442.047 7.143 1 10 IKCFHO [NH3+]Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1 ZINC000026836395 563037355 /nfs/dbraw/zinc/03/73/55/563037355.db2.gz ANEFFJLFCWAALP-UHFFFAOYSA-N 1 3 433.515 6.234 1 10 IKCFHO [NH3+]CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000026841754 563037492 /nfs/dbraw/zinc/03/74/92/563037492.db2.gz DOTWBJAKWPEZDQ-UHFFFAOYSA-N 1 3 448.592 5.392 1 10 IKCFHO C[N@@H+]1C[C@@H](c2ccccc2)c2cc([O-])c(C[NH+]3CCCCC3)cc2C[C@@H]1Cc1ccccc1 ZINC000045323662 563130814 /nfs/dbraw/zinc/13/08/14/563130814.db2.gz PHNIMNKOWAJGED-YTMVLYRLSA-N 1 3 440.631 5.609 1 10 IKCFHO C[N@H+]1C[C@@H](c2ccccc2)c2cc([O-])c(C[NH+]3CCCCC3)cc2C[C@@H]1Cc1ccccc1 ZINC000045323662 563130815 /nfs/dbraw/zinc/13/08/15/563130815.db2.gz PHNIMNKOWAJGED-YTMVLYRLSA-N 1 3 440.631 5.609 1 10 IKCFHO [NH3+]CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000026844392 563037616 /nfs/dbraw/zinc/03/76/16/563037616.db2.gz GURXRFIJKVJSRY-UHFFFAOYSA-N 1 3 434.565 5.002 1 10 IKCFHO COc1ccc2nc3cc(Cl)ccc3c(NC3CC[NH+](Cc4ccccc4)CC3)c2c1 ZINC000040893879 563110230 /nfs/dbraw/zinc/11/02/30/563110230.db2.gz JWWJOGIERUQUQJ-UHFFFAOYSA-N 1 3 431.967 6.127 1 10 IKCFHO CCC[NH+](CCC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc21 ZINC000045193913 563124110 /nfs/dbraw/zinc/12/41/10/563124110.db2.gz ZUJUVPIJKVSMIF-IBGZPJMESA-N 1 3 442.047 7.143 1 10 IKCFHO [O-]c1ccccc1C[NH2+]CCCCCCCCNc1c2ccccc2[nH+]c2c1CCCC2 ZINC000071295099 563161588 /nfs/dbraw/zinc/16/15/88/563161588.db2.gz RGFFJLGDSFNWLQ-UHFFFAOYSA-N 1 3 431.624 6.362 1 10 IKCFHO COc1ccc2nc3cc(Cl)ccc3c(NC3CC[NH+](Cc4ccc(C)cc4)CC3)c2c1 ZINC000095578284 563186590 /nfs/dbraw/zinc/18/65/90/563186590.db2.gz MBDMTTGWMFULJN-UHFFFAOYSA-N 1 3 445.994 6.435 1 10 IKCFHO