smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1c2ccccc2C(C)(C)/C1=C\C=C\C1=[N+](CCC[N+](C)(C)C)c2ccccc2C1(C)C ZINC000299844577 717181292 /nfs/dbraw/zinc/18/12/92/717181292.db2.gz HBVTVHMGVIZTHP-UHFFFAOYSA-N 2 0 443.679 6.027 1 10 IKCFRP Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3cccc(C)c3[nH+]c12 ZINC000026940367 563037991 /nfs/dbraw/zinc/03/79/91/563037991.db2.gz VIBVPFRGKHHCIS-UHFFFAOYSA-N 2 0 448.592 5.229 1 10 IKCFRP CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(C[NH+](CC)CC)c1O ZINC000028007393 563049467 /nfs/dbraw/zinc/04/94/67/563049467.db2.gz KWONJCLDLJEYEX-UHFFFAOYSA-N 2 0 441.019 6.021 1 10 IKCFRP CCC[N@H+](CCCCCC[NH2+]CCc1ccc(Cl)cc1)CCc1ccc(O)c(O)c1 ZINC000045187796 563123029 /nfs/dbraw/zinc/12/30/29/563123029.db2.gz QGDOWKKQYUMPNP-UHFFFAOYSA-N 2 0 433.036 5.398 1 10 IKCFRP Oc1ccc(CC[NH2+]CCCCCC[NH2+]CCc2ccc(Cl)c3ccccc23)cc1O ZINC000045227764 563125601 /nfs/dbraw/zinc/12/56/01/563125601.db2.gz FWCUGYFCMWZQSZ-UHFFFAOYSA-N 2 0 441.015 5.429 1 10 IKCFRP CC[NH+](CC)Cc1cc(Nc2c3ccc(Cl)cc3[nH+]c3cccc(OC)c32)ccc1O ZINC000045322828 563130585 /nfs/dbraw/zinc/13/05/85/563130585.db2.gz YQACLROGKNKFMN-UHFFFAOYSA-N 2 0 435.955 6.341 1 10 IKCFRP CCC[NH+](CCC)[C@H](C)CC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21 ZINC000045190052 563123305 /nfs/dbraw/zinc/12/33/05/563123305.db2.gz IAYWVCABORJZDB-RBUKOAKNSA-N 2 0 442.047 7.141 1 10 IKCFRP CCC[NH+](CCC)[C@@H](C)CC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21 ZINC000045190044 563123388 /nfs/dbraw/zinc/12/33/88/563123388.db2.gz IAYWVCABORJZDB-MOPGFXCFSA-N 2 0 442.047 7.141 1 10 IKCFRP COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(Cc4ccc(F)cc4)ccc23)c1O ZINC000072122706 563163885 /nfs/dbraw/zinc/16/38/85/563163885.db2.gz RREJWKQUZYYVES-UHFFFAOYSA-N 2 0 445.538 5.271 1 10 IKCFRP Oc1ccccc1C[NH2+]CCCCCCNc1c2ccc(Cl)cc2[nH+]c2c1CCCC2 ZINC000095558755 563181926 /nfs/dbraw/zinc/18/19/26/563181926.db2.gz YNMJBNMTGPFCKD-UHFFFAOYSA-N 2 0 438.015 6.235 1 10 IKCFRP Oc1c(C[NH+]2CCCC2)cc(Nc2ccnc3cc(Cl)ccc32)cc1C[NH+]1CCCC1 ZINC000004215032 562942686 /nfs/dbraw/zinc/94/26/86/562942686.db2.gz UNJNCKMZXXZIBE-UHFFFAOYSA-N 2 0 436.987 5.529 1 10 IKCFRP [NH3+]CCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000026839288 563037451 /nfs/dbraw/zinc/03/74/51/563037451.db2.gz UOOQMDHRVUKLLS-UHFFFAOYSA-N 2 0 447.542 6.277 1 10 IKCFRP C[N+](C)(C)Cc1cc2ccccc2c(-c2c(O)c(C[N+](C)(C)C)cc3ccccc32)c1O ZINC000040602209 563105536 /nfs/dbraw/zinc/10/55/36/563105536.db2.gz LZNXUEWROYCPCX-UHFFFAOYSA-P 2 0 430.592 5.484 1 10 IKCFRP Oc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1C[NH2+]CCC12CCC[NH+]1CCC2 ZINC000040936736 563112867 /nfs/dbraw/zinc/11/28/67/563112867.db2.gz LTCYLRGWJKJLAH-UHFFFAOYSA-N 2 0 436.987 5.446 1 10 IKCFRP CCCC[NH+](CCCC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21 ZINC000045167289 563122297 /nfs/dbraw/zinc/12/22/97/563122297.db2.gz XHSMXVBMXWMYSH-UHFFFAOYSA-N 2 0 442.047 7.144 1 10 IKCFRP Oc1ccccc1C[NH2+]CCCCCCCCCNc1c2ccccc2[nH+]c2c1CCCC2 ZINC000095560078 563182095 /nfs/dbraw/zinc/18/20/95/563182095.db2.gz DHSGJXAHIBZFFJ-UHFFFAOYSA-N 2 0 445.651 6.752 1 10 IKCFRP CC[NH+](CC)CCC[C@H](C)Nc1c2cc(OC)ccc2[nH+]c2cc(Cl)c([N+](=O)[O-])cc21 ZINC000037625978 563095920 /nfs/dbraw/zinc/09/59/20/563095920.db2.gz WTWMCRORZREROG-HNNXBMFYSA-N 2 0 444.963 5.881 1 10 IKCFRP CCC[NH+](CCC)[C@@H](C)CC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21 ZINC000045190049 563123360 /nfs/dbraw/zinc/12/33/60/563123360.db2.gz IAYWVCABORJZDB-OALUTQOASA-N 2 0 442.047 7.141 1 10 IKCFRP C[N@@H+]1C[C@H](c2ccccc2)c2cc(O)c(C[NH+]3CCCCC3)cc2C[C@@H]1Cc1ccccc1 ZINC000045323659 563130795 /nfs/dbraw/zinc/13/07/95/563130795.db2.gz PHNIMNKOWAJGED-LMSSTIIKSA-N 2 0 440.631 5.609 1 10 IKCFRP CC[NH+]1CCN(c2ccc(Nc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)cc2)CC1 ZINC000095572944 563184949 /nfs/dbraw/zinc/18/49/49/563184949.db2.gz MNYIOGRNTCTHGP-UHFFFAOYSA-N 2 0 446.982 5.936 1 10 IKCFRP COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(C[NH+]4CCCCC4)cc3)c2c1 ZINC000095577135 563186197 /nfs/dbraw/zinc/18/61/97/563186197.db2.gz NIVNKMPXQVXFGP-UHFFFAOYSA-N 2 0 431.967 6.780 1 10 IKCFRP CC[NH+](CC)CCC[C@@H](C)Nc1c2cc(OC)ccc2[nH+]c2cc(Cl)c([N+](=O)[O-])cc21 ZINC000037625977 563095846 /nfs/dbraw/zinc/09/58/46/563095846.db2.gz WTWMCRORZREROG-OAHLLOKOSA-N 2 0 444.963 5.881 1 10 IKCFRP CCC[NH+](CCC)[C@H](C)CC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21 ZINC000045190046 563123377 /nfs/dbraw/zinc/12/33/77/563123377.db2.gz IAYWVCABORJZDB-RTBURBONSA-N 2 0 442.047 7.141 1 10 IKCFRP Oc1ccc(CC[NH2+]CCCCCC[NH2+]CCc2ccc(-c3ccccc3)cc2)cc1O ZINC000045202882 563125169 /nfs/dbraw/zinc/12/51/69/563125169.db2.gz CUFKQUPSJUWRJB-UHFFFAOYSA-N 2 0 432.608 5.290 1 10 IKCFRP C[n+]1c2c3ccccc3[nH]c2c(NC2CC[NH+](Cc3ccccc3O)CC2)c2ccccc21 ZINC000064560270 563156181 /nfs/dbraw/zinc/15/61/81/563156181.db2.gz AIPNZVQXIKFIRB-UHFFFAOYSA-O 2 0 437.567 5.081 1 10 IKCFRP CC[NH+](CC)Cc1ccc(Nc2c3[nH]c4ccccc4c3[n+](C)c3ccccc32)cc1O ZINC000064560428 563156308 /nfs/dbraw/zinc/15/63/08/563156308.db2.gz SWFIPPPPFHYGSU-UHFFFAOYSA-O 2 0 425.556 5.590 1 10 IKCFRP COc1ccc2[nH+]c3cc(Cl)ccc3c(NC3CC[NH+](CCc4ccccc4)CC3)c2c1 ZINC000095573006 563184977 /nfs/dbraw/zinc/18/49/77/563184977.db2.gz WEFNRRYQRFBEGB-UHFFFAOYSA-N 2 0 445.994 6.169 1 10 IKCFRP COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3cccc(N4CC[NH+](C)CC4)c3)c2c1 ZINC000040895562 563110359 /nfs/dbraw/zinc/11/03/59/563110359.db2.gz ZONHGCWWESPZLG-UHFFFAOYSA-N 2 0 432.955 5.545 1 10 IKCFRP [NH3+]Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000026836395 563037353 /nfs/dbraw/zinc/03/73/53/563037353.db2.gz ANEFFJLFCWAALP-UHFFFAOYSA-N 2 0 433.515 6.234 1 10 IKCFRP [NH3+]CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026841754 563037491 /nfs/dbraw/zinc/03/74/91/563037491.db2.gz DOTWBJAKWPEZDQ-UHFFFAOYSA-N 2 0 448.592 5.392 1 10 IKCFRP C[N@@H+]1C[C@@H](c2ccccc2)c2cc(O)c(C[NH+]3CCCCC3)cc2C[C@@H]1Cc1ccccc1 ZINC000045323662 563130812 /nfs/dbraw/zinc/13/08/12/563130812.db2.gz PHNIMNKOWAJGED-YTMVLYRLSA-N 2 0 440.631 5.609 1 10 IKCFRP COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(N4CC[NH+](C)CC4)cc3)c2c1 ZINC000053190760 563141164 /nfs/dbraw/zinc/14/11/64/563141164.db2.gz NMDDEXFRYBASBH-UHFFFAOYSA-N 2 0 432.955 5.545 1 10 IKCFRP c1ccc2c(c1)[nH+]c1ccccc1c2NCCCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000005208884 562943897 /nfs/dbraw/zinc/94/38/97/562943897.db2.gz MKFRLGCMWOIRSO-UHFFFAOYSA-N 2 0 442.566 7.394 1 10 IKCFRP [NH3+]CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026844392 563037615 /nfs/dbraw/zinc/03/76/15/563037615.db2.gz GURXRFIJKVJSRY-UHFFFAOYSA-N 2 0 434.565 5.002 1 10 IKCFRP CCC[NH+](CCC)CCCNc1c2ccc(OC)cc2[nH+]c2ccc(C(F)(F)F)cc21 ZINC000034892349 563088464 /nfs/dbraw/zinc/08/84/64/563088464.db2.gz BXANIHGEDROJPY-UHFFFAOYSA-N 2 0 433.518 6.339 1 10 IKCFRP COc1ccc2[nH+]c3cc(Cl)ccc3c(NC3CC[NH+](Cc4ccccc4)CC3)c2c1 ZINC000040893879 563110228 /nfs/dbraw/zinc/11/02/28/563110228.db2.gz JWWJOGIERUQUQJ-UHFFFAOYSA-N 2 0 431.967 6.127 1 10 IKCFRP Oc1ccccc1C[NH2+]CCCCCCCCNc1c2ccccc2[nH+]c2c1CCCC2 ZINC000071295099 563161586 /nfs/dbraw/zinc/16/15/86/563161586.db2.gz RGFFJLGDSFNWLQ-UHFFFAOYSA-N 2 0 431.624 6.362 1 10 IKCFRP COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(CCc4ccccc4)ccc23)c1O ZINC000072122707 563163904 /nfs/dbraw/zinc/16/39/04/563163904.db2.gz NKWGVUVGLZPYRG-UHFFFAOYSA-N 2 0 441.575 5.326 1 10 IKCFRP COc1ccc2[nH+]c3cc(Cl)ccc3c(NC3CC[NH+](Cc4ccc(C)cc4)CC3)c2c1 ZINC000095578284 563186589 /nfs/dbraw/zinc/18/65/89/563186589.db2.gz MBDMTTGWMFULJN-UHFFFAOYSA-N 2 0 445.994 6.435 1 10 IKCFRP