smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)[NH2+]Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(C2CCCCC2)c1O ZINC000026654868 563034753 /nfs/dbraw/zinc/03/47/53/563034753.db2.gz ZRLZARKCRDMQSG-UHFFFAOYSA-N 2 2 438.015 7.273 1 10 IKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(C[NH+](CC)CC)c1O ZINC000028007393 563049468 /nfs/dbraw/zinc/04/94/68/563049468.db2.gz KWONJCLDLJEYEX-UHFFFAOYSA-N 3 2 441.019 6.021 1 10 IKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccccc2F)c1O ZINC000028006430 563049482 /nfs/dbraw/zinc/04/94/82/563049482.db2.gz MLJFPXIRHQYODJ-UHFFFAOYSA-N 2 2 449.957 6.985 1 10 IKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2cccnc2)c1O ZINC000028009499 563049585 /nfs/dbraw/zinc/04/95/85/563049585.db2.gz INVSNUIOOQTKRO-UHFFFAOYSA-N 2 2 432.955 6.241 1 10 IKCFLP CC(C)(C)[NH2+]Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccc(F)cc2)c1O ZINC000028017225 563049926 /nfs/dbraw/zinc/04/99/26/563049926.db2.gz RKSSFHZUOOKLRO-UHFFFAOYSA-N 2 2 449.957 7.032 1 10 IKCFLP COc1ccc(-n2c[nH+]c3cc(NCc4ccc(C[NH+]5CCCCC5)cc4)ccc32)cc1 ZINC000095583558 563188346 /nfs/dbraw/zinc/18/83/46/563188346.db2.gz BEDAOIMFFKBIDJ-UHFFFAOYSA-N 2 2 426.564 5.632 1 10 IKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(C2CCCCC2)c1O ZINC000028010266 563049694 /nfs/dbraw/zinc/04/96/94/563049694.db2.gz FYJNURZTCHFWIY-UHFFFAOYSA-N 2 2 438.015 7.227 1 10 IKCFLP Cc1ccc(-c2cc(Nc3ccc(O)c(C[NH+]4CCN(C)CC4)c3)c3ccccc3[nH+]2)cc1 ZINC000028244527 563052126 /nfs/dbraw/zinc/05/21/26/563052126.db2.gz PHZGTXBOMBLHIH-UHFFFAOYSA-N 2 2 438.575 5.407 1 10 IKCFLP S=C(NNc1c2ccccc2[nH+]c2ccccc21)Nc1c2ccccc2[nH+]c2ccccc21 ZINC000095579613 563187053 /nfs/dbraw/zinc/18/70/53/563187053.db2.gz VQIATTQAOICZLJ-UHFFFAOYSA-N 2 2 445.551 6.403 1 10 IKCFLP Oc1c(C[NH+]2CCCC2)cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1C[NH+]1CCCC1 ZINC000004215032 562942687 /nfs/dbraw/zinc/94/26/87/562942687.db2.gz UNJNCKMZXXZIBE-UHFFFAOYSA-N 3 2 436.987 5.529 1 10 IKCFLP C[NH+](C)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O ZINC000028004016 563049402 /nfs/dbraw/zinc/04/94/02/563049402.db2.gz YUFCNMYEHQBUMA-UHFFFAOYSA-N 2 2 438.358 6.719 1 10 IKCFLP CC(C)(C)[NH2+]Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccccc2)c1O ZINC000028018590 563049963 /nfs/dbraw/zinc/04/99/63/563049963.db2.gz SPXOACNJYBCXEX-UHFFFAOYSA-N 2 2 431.967 6.893 1 10 IKCFLP Oc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1C[NH2+]CCC12CCC[NH+]1CCC2 ZINC000040936736 563112868 /nfs/dbraw/zinc/11/28/68/563112868.db2.gz LTCYLRGWJKJLAH-UHFFFAOYSA-N 3 2 436.987 5.446 1 10 IKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2cccc(F)c2)c1O ZINC000028017559 563049982 /nfs/dbraw/zinc/04/99/82/563049982.db2.gz CVMBIFWUFRKISX-UHFFFAOYSA-N 2 2 449.957 6.985 1 10 IKCFLP CCCCCC[NH2+]c1ccc(Nc2c3ccc(Cl)cc3[nH+]c3ccc(OC)cc32)cc1 ZINC000053228126 563141307 /nfs/dbraw/zinc/14/13/07/563141307.db2.gz MWKSDFGLOSJJTG-UHFFFAOYSA-N 2 2 433.983 7.786 1 10 IKCFLP COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(CN4CC[NH+](C)CC4)cc3)c2c1 ZINC000095577268 563186271 /nfs/dbraw/zinc/18/62/71/563186271.db2.gz LMHFMSSXSUQOKY-UHFFFAOYSA-N 2 2 446.982 5.541 1 10 IKCFLP COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(C[NH+]4CCN(C)CC4)cc3)c2c1 ZINC000095577268 563186273 /nfs/dbraw/zinc/18/62/73/563186273.db2.gz LMHFMSSXSUQOKY-UHFFFAOYSA-N 2 2 446.982 5.541 1 10 IKCFLP CCCCCC[N@H+](C)c1ccc(Nc2c3ccc(Cl)cc3[nH+]c3ccc(OC)cc32)cc1 ZINC000026580044 563034192 /nfs/dbraw/zinc/03/41/92/563034192.db2.gz YSRCDJHAIFTVJC-UHFFFAOYSA-N 2 2 448.010 7.810 1 10 IKCFLP CCCCCC[N@@H+](C)c1ccc(Nc2c3ccc(Cl)cc3[nH+]c3ccc(OC)cc32)cc1 ZINC000026580044 563034193 /nfs/dbraw/zinc/03/41/93/563034193.db2.gz YSRCDJHAIFTVJC-UHFFFAOYSA-N 2 2 448.010 7.810 1 10 IKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccc(O)cc2)c1O ZINC000028014189 563049763 /nfs/dbraw/zinc/04/97/63/563049763.db2.gz NHUBEYBLLGHEFH-UHFFFAOYSA-N 2 2 447.966 6.552 1 10 IKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccncc2)c1O ZINC000028014448 563049895 /nfs/dbraw/zinc/04/98/95/563049895.db2.gz XHDPMXQCUROVIG-UHFFFAOYSA-N 2 2 432.955 6.241 1 10 IKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccc(C)cc2)c1O ZINC000028022304 563050141 /nfs/dbraw/zinc/05/01/41/563050141.db2.gz IYWJTTOYGJYIRZ-UHFFFAOYSA-N 2 2 445.994 7.155 1 10 IKCFLP CN1CC[NH+](Cc2cc(Nc3cc(-c4ccc(F)cc4)[nH+]c4ccccc34)ccc2O)CC1 ZINC000028246430 563052136 /nfs/dbraw/zinc/05/21/36/563052136.db2.gz DLNAFUCSQOMWRU-UHFFFAOYSA-N 2 2 442.538 5.238 1 10 IKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccc(F)cc2)c1O ZINC000028006303 563049498 /nfs/dbraw/zinc/04/94/98/563049498.db2.gz ZPIGIVRLGJTVFP-UHFFFAOYSA-N 2 2 449.957 6.985 1 10 IKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccccn2)c1O ZINC000028091492 563050330 /nfs/dbraw/zinc/05/03/30/563050330.db2.gz YDBJRFRWHOFDPE-UHFFFAOYSA-N 2 2 432.955 6.241 1 10 IKCFLP Oc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000045300105 563129034 /nfs/dbraw/zinc/12/90/34/563129034.db2.gz LHHZVWQBZDCQSP-UHFFFAOYSA-N 2 2 444.966 5.660 1 10 IKCFLP Oc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1C[NH+]1CCN(c2ccccn2)CC1 ZINC000045300899 563129210 /nfs/dbraw/zinc/12/92/10/563129210.db2.gz OJNJFVOXUIQDPE-UHFFFAOYSA-N 2 2 445.954 5.055 1 10 IKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(-c2ccccc2)c1O ZINC000028007695 563049566 /nfs/dbraw/zinc/04/95/66/563049566.db2.gz RPPQWHAYNOGHIT-UHFFFAOYSA-N 2 2 431.967 6.846 1 10 IKCFLP CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(Cc2ccccc2)c1O ZINC000028012709 563049796 /nfs/dbraw/zinc/04/97/96/563049796.db2.gz RMJUOEQCLKFUBV-UHFFFAOYSA-N 2 2 445.994 6.770 1 10 IKCFLP