smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1c(Cl)cc(Cl)cc1C1Nc2cccc3cccc(c32)N1 ZINC000000094435 563223567 /nfs/dbraw/zinc/22/35/67/563223567.db2.gz SVKBFMKMLZRWRS-UHFFFAOYSA-N 0 1 331.202 5.388 50 10 EKCAMN Oc1c(Cl)cc(Cl)cc1[C@@H]1Nc2ccccc2-n2cccc21 ZINC000000137187 209443094 /nfs/dbraw/zinc/44/30/94/209443094.db2.gz TWIGDZGBHDQKOR-INIZCTEOSA-N 0 1 331.202 5.005 50 10 EKCAMN Oc1c(Cl)cc(Cl)cc1[C@H]1Nc2ccccc2-n2cccc21 ZINC000000137189 563240778 /nfs/dbraw/zinc/24/07/78/563240778.db2.gz TWIGDZGBHDQKOR-MRXNPFEDSA-N 0 1 331.202 5.005 50 10 EKCAMN Cc1ccc2c(c1)N[C@@H](c1cc(Cl)cc(Cl)c1O)c1cccn1-2 ZINC000000138118 563241190 /nfs/dbraw/zinc/24/11/90/563241190.db2.gz VWXDPIGSVFCJEV-KRWDZBQOSA-N 0 1 345.229 5.313 50 10 EKCAMN Cc1ccc2c(c1)N[C@H](c1cc(Cl)cc(Cl)c1O)c1cccn1-2 ZINC000000138120 563241265 /nfs/dbraw/zinc/24/12/65/563241265.db2.gz VWXDPIGSVFCJEV-QGZVFWFLSA-N 0 1 345.229 5.313 50 10 EKCAMN [O-]c1ccc2ccccc2c1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000000975742 564012948 /nfs/dbraw/zinc/01/29/48/564012948.db2.gz PRZVBHGCKWIOFQ-UHFFFAOYSA-N 0 1 331.459 5.000 50 10 EKCAMN C[NH+](C)CCC/C=C1/c2ccccc2Sc2c([O-])cc(Cl)cc21 ZINC000002187502 564130268 /nfs/dbraw/zinc/13/02/68/564130268.db2.gz JORLXIPZSUNGJG-AUWJEWJLSA-N 0 1 345.895 5.284 50 10 EKCAMN Cc1ccc(C)c(-c2nc([C@@H]3CC=CCC3)[nH]c2-c2ccccc2)c1 ZINC000002353679 563563718 /nfs/dbraw/zinc/56/37/18/563563718.db2.gz JMWXSMQVINUETP-LJQANCHMSA-N 0 1 328.459 6.184 50 10 EKCAMN CN1CCC(=C2c3ccsc3SCc3ccc(Cl)cc32)CC1 ZINC000003634242 210069312 /nfs/dbraw/zinc/06/93/12/210069312.db2.gz CJIDYOVJWHCQJR-UHFFFAOYSA-N 0 1 347.936 5.535 50 10 EKCAMN CN(C)c1ccc(/C=C/C2=Nc3c(ccc4ccccc34)C2(C)C)cc1 ZINC000004336716 210174325 /nfs/dbraw/zinc/17/43/25/210174325.db2.gz WHDGXNFAEPCCQI-LFIBNONCSA-N 0 1 340.470 5.983 50 10 EKCAMN Cc1ccc(C)c(-c2nc(C3CCCCC3)[nH]c2-c2ccccc2)c1 ZINC000004909589 210319357 /nfs/dbraw/zinc/31/93/57/210319357.db2.gz GTISPKOFSCKIBX-UHFFFAOYSA-N 0 1 330.475 6.408 50 10 EKCAMN CCOc1cccc(OCC)c1N=Nc1c(O)ccc2ccccc21 ZINC000004949262 563515910 /nfs/dbraw/zinc/51/59/10/563515910.db2.gz VIIQWPDZYBKURZ-QURGRASLSA-N 0 1 336.391 5.758 50 10 EKCAMN O=[N+]([O-])c1ccc(N=Nc2c(O)ccc3ccccc32)c(Cl)c1 ZINC000004991262 563517889 /nfs/dbraw/zinc/51/78/89/563517889.db2.gz XLTMWFMRJZDFFD-VHEBQXMUSA-N 0 1 327.727 5.522 50 10 EKCAMN c1ccc(-c2nc(CN3CCCCCC3)[nH]c2-c2ccccc2)cc1 ZINC000005532122 564005096 /nfs/dbraw/zinc/00/50/96/564005096.db2.gz UTWARGQQYVQQKM-UHFFFAOYSA-N 0 1 331.463 5.120 50 10 EKCAMN Clc1ccc(-c2nc(C3CCCCC3)[nH]c2-c2ccccc2)cc1 ZINC000005729594 564024228 /nfs/dbraw/zinc/02/42/28/564024228.db2.gz FKILTKOLPFHQLO-UHFFFAOYSA-N 0 1 336.866 6.445 50 10 EKCAMN Cc1ccc(-c2[nH]c(C3CCCCC3)nc2-c2ccccc2)cc1C ZINC000006199553 564081980 /nfs/dbraw/zinc/08/19/80/564081980.db2.gz KMCTXMKAOAYBFY-UHFFFAOYSA-N 0 1 330.475 6.408 50 10 EKCAMN CN(C)c1ccc(-c2nc(-c3cccs3)c(-c3ccccc3)[nH]2)cc1 ZINC000006381379 564085386 /nfs/dbraw/zinc/08/53/86/564085386.db2.gz ICAYWZVOQUDCDT-UHFFFAOYSA-N 0 1 345.471 5.538 50 10 EKCAMN Cc1c(Cl)c(C2Sc3ncccc3C2=O)nc2ccccc12 ZINC000006590013 564092426 /nfs/dbraw/zinc/09/24/26/564092426.db2.gz QFJKZXXZXOMXNJ-UHFFFAOYSA-N 0 1 326.808 5.179 50 10 EKCAMN Cc1ccc(-c2[nH]c([C@H]3CC=CCC3)nc2-c2ccccc2)cc1C ZINC000008739056 563638310 /nfs/dbraw/zinc/63/83/10/563638310.db2.gz RPSRISMVDVEWPQ-IBGZPJMESA-N 0 1 328.459 6.184 50 10 EKCAMN Cc1ccc(-c2[nH]c([C@@H]3CC=CCC3)nc2-c2ccccc2)cc1C ZINC000008739057 563638326 /nfs/dbraw/zinc/63/83/26/563638326.db2.gz RPSRISMVDVEWPQ-LJQANCHMSA-N 0 1 328.459 6.184 50 10 EKCAMN COc1ccc(-c2[nH]c([C@@H]3CC=CCC3)nc2-c2ccccc2)cc1 ZINC000008914030 211016554 /nfs/dbraw/zinc/01/65/54/211016554.db2.gz NFKMQXTUJUIJCI-GOSISDBHSA-N 0 1 330.431 5.576 50 10 EKCAMN COc1ccc(-c2[nH]c([C@H]3CC=CCC3)nc2-c2ccccc2)cc1 ZINC000008914978 211016486 /nfs/dbraw/zinc/01/64/86/211016486.db2.gz NFKMQXTUJUIJCI-SFHVURJKSA-N 0 1 330.431 5.576 50 10 EKCAMN C[N@@H+](Cc1ccccc1Cl)Cc1cc(Cl)c2ccccc2c1[O-] ZINC000013074330 563687265 /nfs/dbraw/zinc/68/72/65/563687265.db2.gz WKGYCCIGLVTRFK-UHFFFAOYSA-N 0 1 346.257 5.484 50 10 EKCAMN C[N@H+](Cc1ccccc1Cl)Cc1cc(Cl)c2ccccc2c1[O-] ZINC000013074330 563687263 /nfs/dbraw/zinc/68/72/63/563687263.db2.gz WKGYCCIGLVTRFK-UHFFFAOYSA-N 0 1 346.257 5.484 50 10 EKCAMN C[C@@H]1CCCC[N@H+]1Cc1cc(-c2nc3ccccc3s2)ccc1[O-] ZINC000014995203 563771008 /nfs/dbraw/zinc/77/10/08/563771008.db2.gz DOMWNLXQXNWXRT-CQSZACIVSA-N 0 1 338.476 5.043 50 10 EKCAMN C[C@@H]1CCCC[N@@H+]1Cc1cc(-c2nc3ccccc3s2)ccc1[O-] ZINC000014995203 563771005 /nfs/dbraw/zinc/77/10/05/563771005.db2.gz DOMWNLXQXNWXRT-CQSZACIVSA-N 0 1 338.476 5.043 50 10 EKCAMN C[C@H]1CCCC[N@H+]1Cc1cc(-c2nc3ccccc3s2)ccc1[O-] ZINC000014995205 563770947 /nfs/dbraw/zinc/77/09/47/563770947.db2.gz DOMWNLXQXNWXRT-AWEZNQCLSA-N 0 1 338.476 5.043 50 10 EKCAMN C[C@H]1CCCC[N@@H+]1Cc1cc(-c2nc3ccccc3s2)ccc1[O-] ZINC000014995205 563770946 /nfs/dbraw/zinc/77/09/46/563770946.db2.gz DOMWNLXQXNWXRT-AWEZNQCLSA-N 0 1 338.476 5.043 50 10 EKCAMN CCCC[N@@H+](Cc1ccccc1)Cc1cc(Cl)cc(Cl)c1[O-] ZINC000019632926 212053378 /nfs/dbraw/zinc/05/33/78/212053378.db2.gz OUZSAKCDIKFJFB-UHFFFAOYSA-N 0 1 338.278 5.501 50 10 EKCAMN Cc1ccsc1[C@@H]1CCCCC[N@H+]1Cc1cc(Cl)ccc1[O-] ZINC000033087114 563914920 /nfs/dbraw/zinc/91/49/20/563914920.db2.gz DVJZXESPKWIKAH-INIZCTEOSA-N 0 1 335.900 5.533 50 10 EKCAMN Cc1ccsc1[C@@H]1CCCCC[N@@H+]1Cc1cc(Cl)ccc1[O-] ZINC000033087114 563914918 /nfs/dbraw/zinc/91/49/18/563914918.db2.gz DVJZXESPKWIKAH-INIZCTEOSA-N 0 1 335.900 5.533 50 10 EKCAMN Cc1ccsc1[C@H]1CCCCC[N@H+]1Cc1cc(Cl)ccc1[O-] ZINC000033087115 563914895 /nfs/dbraw/zinc/91/48/95/563914895.db2.gz DVJZXESPKWIKAH-MRXNPFEDSA-N 0 1 335.900 5.533 50 10 EKCAMN Cc1ccsc1[C@H]1CCCCC[N@@H+]1Cc1cc(Cl)ccc1[O-] ZINC000033087115 563914894 /nfs/dbraw/zinc/91/48/94/563914894.db2.gz DVJZXESPKWIKAH-MRXNPFEDSA-N 0 1 335.900 5.533 50 10 EKCAMN Cc1ccc([C@@H]2CCCCC[N@H+]2Cc2cc(Cl)ccc2[O-])s1 ZINC000033087116 563915016 /nfs/dbraw/zinc/91/50/16/563915016.db2.gz XKEBPOPQDZZNDE-INIZCTEOSA-N 0 1 335.900 5.533 50 10 EKCAMN Cc1ccc([C@@H]2CCCCC[N@@H+]2Cc2cc(Cl)ccc2[O-])s1 ZINC000033087116 563915015 /nfs/dbraw/zinc/91/50/15/563915015.db2.gz XKEBPOPQDZZNDE-INIZCTEOSA-N 0 1 335.900 5.533 50 10 EKCAMN Cc1ccc([C@H]2CCCCC[N@H+]2Cc2cc(Cl)ccc2[O-])s1 ZINC000033087117 563915001 /nfs/dbraw/zinc/91/50/01/563915001.db2.gz XKEBPOPQDZZNDE-MRXNPFEDSA-N 0 1 335.900 5.533 50 10 EKCAMN Cc1ccc([C@H]2CCCCC[N@@H+]2Cc2cc(Cl)ccc2[O-])s1 ZINC000033087117 563915000 /nfs/dbraw/zinc/91/50/00/563915000.db2.gz XKEBPOPQDZZNDE-MRXNPFEDSA-N 0 1 335.900 5.533 50 10 EKCAMN C[NH+](C)CCC/C=C1\c2ccccc2Sc2c([O-])cc(Cl)cc21 ZINC000033349932 563974819 /nfs/dbraw/zinc/97/48/19/563974819.db2.gz JORLXIPZSUNGJG-VGOFMYFVSA-N 0 1 345.895 5.284 50 10 EKCAMN [O-]c1cc2c(cc1C[N@H+]1CCC[C@H](C(F)(F)F)C1)oc1ccccc12 ZINC000057535377 564154837 /nfs/dbraw/zinc/15/48/37/564154837.db2.gz CWAIJMMWEOSQDA-ZDUSSCGKSA-N 0 1 349.352 5.066 50 10 EKCAMN [O-]c1cc2c(cc1C[N@@H+]1CCC[C@H](C(F)(F)F)C1)oc1ccccc12 ZINC000057535377 564154836 /nfs/dbraw/zinc/15/48/36/564154836.db2.gz CWAIJMMWEOSQDA-ZDUSSCGKSA-N 0 1 349.352 5.066 50 10 EKCAMN [O-]c1cc2c(cc1C[N@H+]1CCC[C@@H](C(F)(F)F)C1)oc1ccccc12 ZINC000057535379 564154832 /nfs/dbraw/zinc/15/48/32/564154832.db2.gz CWAIJMMWEOSQDA-CYBMUJFWSA-N 0 1 349.352 5.066 50 10 EKCAMN [O-]c1cc2c(cc1C[N@@H+]1CCC[C@@H](C(F)(F)F)C1)oc1ccccc12 ZINC000057535379 564154831 /nfs/dbraw/zinc/15/48/31/564154831.db2.gz CWAIJMMWEOSQDA-CYBMUJFWSA-N 0 1 349.352 5.066 50 10 EKCAMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N)cc3)c2c1 ZINC000072107677 216009500 /nfs/dbraw/zinc/00/95/00/216009500.db2.gz RJCVPTNTFHHQJG-UHFFFAOYSA-N 0 1 349.821 5.376 50 10 EKCAMN Oc1ccccc1N=Nc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 ZINC000101708884 219158612 /nfs/dbraw/zinc/15/86/12/219158612.db2.gz ATEQMZYYZRYXHI-OCOZRVBESA-N 0 1 340.386 5.865 50 10 EKCAMN Oc1ccccc1N=Nc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 ZINC000252590546 564120845 /nfs/dbraw/zinc/12/08/45/564120845.db2.gz ATEQMZYYZRYXHI-UHFFFAOYSA-N 0 1 340.386 5.865 50 10 aggregator EKCAMN