smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@@H+](Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)Cc1ccccc1 ZINC000004985822 210349618 /nfs/dbraw/zinc/34/96/18/210349618.db2.gz LEFZHNZNCQWAOQ-UHFFFAOYSA-N 1 1 336.391 4.877 50 5 EJBAMO C[C@@H]1[C@H]2CCC[N@H+]2CCN1Cc1c2ccccc2cc2ccccc21 ZINC000023471818 212378076 /nfs/dbraw/zinc/37/80/76/212378076.db2.gz TWQLIIWDBXNQRR-UZUQRXQVSA-N 1 1 330.475 4.662 50 5 EJBAMO C[C@@H]1[C@H]2CCCN2CC[N@@H+]1Cc1c2ccccc2cc2ccccc21 ZINC000023471818 212378077 /nfs/dbraw/zinc/37/80/77/212378077.db2.gz TWQLIIWDBXNQRR-UZUQRXQVSA-N 1 1 330.475 4.662 50 5 EJBAMO C[C@@H]1[C@H]2CCCN2CC[N@H+]1Cc1c2ccccc2cc2ccccc21 ZINC000023471818 212378079 /nfs/dbraw/zinc/37/80/79/212378079.db2.gz TWQLIIWDBXNQRR-UZUQRXQVSA-N 1 1 330.475 4.662 50 5 EJBAMO CC[N@H+](Cc1csc([N+](=O)[O-])c1)[C@@H](C)c1cc2ccccc2o1 ZINC000058378162 564158910 /nfs/dbraw/zinc/15/89/10/564158910.db2.gz NEEZDBJXSDIEFO-LBPRGKRZSA-N 1 1 330.409 4.986 50 5 EJBAMO CC[N@@H+](Cc1csc([N+](=O)[O-])c1)[C@@H](C)c1cc2ccccc2o1 ZINC000058378162 564158911 /nfs/dbraw/zinc/15/89/11/564158911.db2.gz NEEZDBJXSDIEFO-LBPRGKRZSA-N 1 1 330.409 4.986 50 5 EJBAMO COc1cccc(Nc2c3cc([N+](=O)[O-])ccc3[nH+]c3c2CCCC3)c1 ZINC000004192763 210142837 /nfs/dbraw/zinc/14/28/37/210142837.db2.gz KNYXVVFITOCCTA-UHFFFAOYSA-N 1 1 349.390 4.774 50 5 EJBAMO CN1CCC[N@@H+](Cc2ccc3ccc4cccc5ccc2c3c45)CC1 ZINC000019634085 212052965 /nfs/dbraw/zinc/05/29/65/212052965.db2.gz BOVTVVASZNPZCF-UHFFFAOYSA-N 1 1 328.459 4.722 50 5 EJBAMO CCOC(=O)[C@H]1CCCC[N@H+]1Cc1c2ccccc2cc2ccccc21 ZINC000004987349 563517820 /nfs/dbraw/zinc/51/78/20/563517820.db2.gz ZDIZOZCYVOUPAU-JOCHJYFZSA-N 1 1 347.458 4.911 50 5 EJBAMO O=[N+]([O-])c1cc(C[N@H+]2CCC[C@H]2Cc2ccccc2Cl)cs1 ZINC000084502443 564068335 /nfs/dbraw/zinc/06/83/35/564068335.db2.gz RHFABOQKNRUPDE-AWEZNQCLSA-N 1 1 336.844 4.517 50 5 EJBAMO CCOC(=O)[C@@H]1CCCC[N@H+]1Cc1c2ccccc2cc2ccccc21 ZINC000004987345 563517898 /nfs/dbraw/zinc/51/78/98/563517898.db2.gz ZDIZOZCYVOUPAU-QFIPXVFZSA-N 1 1 347.458 4.911 50 5 EJBAMO O=[N+]([O-])c1cc(C[N@H+](CCC(F)(F)F)C2CCCCC2)cs1 ZINC000075108877 564080239 /nfs/dbraw/zinc/08/02/39/564080239.db2.gz WEWOXGSHTBYUCR-UHFFFAOYSA-N 1 1 336.379 4.743 50 5 EJBAMO O=[N+]([O-])c1cc(C[N@@H+](CCC(F)(F)F)C2CCCCC2)cs1 ZINC000075108877 564080240 /nfs/dbraw/zinc/08/02/40/564080240.db2.gz WEWOXGSHTBYUCR-UHFFFAOYSA-N 1 1 336.379 4.743 50 5 EJBAMO O=[N+]([O-])c1ccc2[nH+]c3c(c(Nc4ccccc4F)c2c1)CCCC3 ZINC000004192764 210142030 /nfs/dbraw/zinc/14/20/30/210142030.db2.gz XSYHNXVRXJWXTA-UHFFFAOYSA-N 1 1 337.354 4.905 50 5 EJBAMO CC[NH+]1CCN(Cc2ccc3ccc4cccc5ccc2c3c45)CC1 ZINC000019634505 212053084 /nfs/dbraw/zinc/05/30/84/212053084.db2.gz MZYWKOAWFPYMTA-UHFFFAOYSA-N 1 1 328.459 4.722 50 5 EJBAMO O=[N+]([O-])c1ccc(C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)cc1 ZINC000057292078 564153487 /nfs/dbraw/zinc/15/34/87/564153487.db2.gz RTPINXTVHBPRKJ-MRXNPFEDSA-N 1 1 339.420 4.542 50 5 EJBAMO O=[N+]([O-])c1ccc(C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)cc1 ZINC000057292078 564153488 /nfs/dbraw/zinc/15/34/88/564153488.db2.gz RTPINXTVHBPRKJ-MRXNPFEDSA-N 1 1 339.420 4.542 50 5 EJBAMO O=[N+]([O-])c1ccc(Cl)cc1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000000207022 209484329 /nfs/dbraw/zinc/48/43/29/209484329.db2.gz SYPOYABLPUZIHW-UHFFFAOYSA-N 1 1 344.842 4.703 50 5 EJBAMO O=[N+]([O-])c1ccc(Cl)c(C[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000004978625 210346736 /nfs/dbraw/zinc/34/67/36/210346736.db2.gz DBYDATAHAAXDFS-UHFFFAOYSA-N 1 1 344.842 4.703 50 5 EJBAMO C[N@H+](Cc1ccccc1F)Cc1cc(=O)oc2ccc3ccccc3c12 ZINC000006652926 564095453 /nfs/dbraw/zinc/09/54/53/564095453.db2.gz MXZNFHARDRAINN-UHFFFAOYSA-N 1 1 347.389 4.717 50 5 EJBAMO C[N@@H+](Cc1ccccc1F)Cc1cc(=O)oc2ccc3ccccc3c12 ZINC000006652926 564095454 /nfs/dbraw/zinc/09/54/54/564095454.db2.gz MXZNFHARDRAINN-UHFFFAOYSA-N 1 1 347.389 4.717 50 5 EJBAMO O=[N+]([O-])c1ccc(C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)cc1 ZINC000057292077 564153503 /nfs/dbraw/zinc/15/35/03/564153503.db2.gz RTPINXTVHBPRKJ-INIZCTEOSA-N 1 1 339.420 4.542 50 5 EJBAMO O=[N+]([O-])c1ccc(C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)cc1 ZINC000057292077 564153504 /nfs/dbraw/zinc/15/35/04/564153504.db2.gz RTPINXTVHBPRKJ-INIZCTEOSA-N 1 1 339.420 4.542 50 5 EJBAMO O=[N+]([O-])c1ccc(C[N@@H+](CCc2ccccc2)Cc2ccccc2)cc1 ZINC000019632845 202015104 /nfs/dbraw/zinc/01/51/04/202015104.db2.gz JTJQIZFGHCUMRE-UHFFFAOYSA-N 1 1 346.430 4.840 50 5 EJBAMO C[C@@H]1[C@@H]2CCC[N@H+]2CCN1Cc1c2ccccc2cc2ccccc21 ZINC000023471814 212378051 /nfs/dbraw/zinc/37/80/51/212378051.db2.gz TWQLIIWDBXNQRR-HXOBKFHXSA-N 1 1 330.475 4.662 50 5 EJBAMO C[C@@H]1[C@@H]2CCCN2CC[N@@H+]1Cc1c2ccccc2cc2ccccc21 ZINC000023471814 212378052 /nfs/dbraw/zinc/37/80/52/212378052.db2.gz TWQLIIWDBXNQRR-HXOBKFHXSA-N 1 1 330.475 4.662 50 5 EJBAMO C[C@@H]1[C@@H]2CCCN2CC[N@H+]1Cc1c2ccccc2cc2ccccc21 ZINC000023471814 212378053 /nfs/dbraw/zinc/37/80/53/212378053.db2.gz TWQLIIWDBXNQRR-HXOBKFHXSA-N 1 1 330.475 4.662 50 5 EJBAMO C[C@H]1[C@@H]2CCC[N@H+]2CCN1Cc1c2ccccc2cc2ccccc21 ZINC000023471816 212378446 /nfs/dbraw/zinc/37/84/46/212378446.db2.gz TWQLIIWDBXNQRR-SBUREZEXSA-N 1 1 330.475 4.662 50 5 EJBAMO C[C@H]1[C@@H]2CCCN2CC[N@@H+]1Cc1c2ccccc2cc2ccccc21 ZINC000023471816 212378449 /nfs/dbraw/zinc/37/84/49/212378449.db2.gz TWQLIIWDBXNQRR-SBUREZEXSA-N 1 1 330.475 4.662 50 5 EJBAMO C[C@H]1[C@@H]2CCCN2CC[N@H+]1Cc1c2ccccc2cc2ccccc21 ZINC000023471816 212378451 /nfs/dbraw/zinc/37/84/51/212378451.db2.gz TWQLIIWDBXNQRR-SBUREZEXSA-N 1 1 330.475 4.662 50 5 EJBAMO CCN1CC[NH+](Cc2c3ccccc3c(Cl)c3ccccc32)CC1 ZINC000019634837 202015411 /nfs/dbraw/zinc/01/54/11/202015411.db2.gz RRAUFWWBPNNBHI-UHFFFAOYSA-N 1 1 338.882 4.784 50 5 EJBAMO O=[N+]([O-])c1ccc(C[NH2+][C@H](c2ccccc2)c2ccc(F)cc2)cc1 ZINC000048038883 564029855 /nfs/dbraw/zinc/02/98/55/564029855.db2.gz SVBKAAMYJVDUTR-HXUWFJFHSA-N 1 1 336.366 4.613 50 5 EJBAMO C[N@@H+](Cc1ccc(F)cc1)Cc1cc(=O)oc2ccc3ccccc3c12 ZINC000057553162 564154930 /nfs/dbraw/zinc/15/49/30/564154930.db2.gz GPWSGGWYYHQEEY-UHFFFAOYSA-N 1 1 347.389 4.717 50 5 EJBAMO C[C@H]1[C@H]2CCC[N@H+]2CCN1Cc1c2ccccc2cc2ccccc21 ZINC000023471821 212378869 /nfs/dbraw/zinc/37/88/69/212378869.db2.gz TWQLIIWDBXNQRR-GAJHUEQPSA-N 1 1 330.475 4.662 50 5 EJBAMO C[C@H]1[C@H]2CCCN2CC[N@@H+]1Cc1c2ccccc2cc2ccccc21 ZINC000023471821 212378872 /nfs/dbraw/zinc/37/88/72/212378872.db2.gz TWQLIIWDBXNQRR-GAJHUEQPSA-N 1 1 330.475 4.662 50 5 EJBAMO C[C@H]1[C@H]2CCCN2CC[N@H+]1Cc1c2ccccc2cc2ccccc21 ZINC000023471821 212378874 /nfs/dbraw/zinc/37/88/74/212378874.db2.gz TWQLIIWDBXNQRR-GAJHUEQPSA-N 1 1 330.475 4.662 50 5 EJBAMO CC[N@H+](Cc1csc([N+](=O)[O-])c1)[C@H](C)c1cc2ccccc2o1 ZINC000058378163 564158917 /nfs/dbraw/zinc/15/89/17/564158917.db2.gz NEEZDBJXSDIEFO-GFCCVEGCSA-N 1 1 330.409 4.986 50 5 EJBAMO CC[N@@H+](Cc1csc([N+](=O)[O-])c1)[C@H](C)c1cc2ccccc2o1 ZINC000058378163 564158918 /nfs/dbraw/zinc/15/89/18/564158918.db2.gz NEEZDBJXSDIEFO-GFCCVEGCSA-N 1 1 330.409 4.986 50 5 EJBAMO O=[N+]([O-])c1ccc(C[NH2+][C@@H](c2ccccc2)c2ccc(F)cc2)cc1 ZINC000048038879 204341114 /nfs/dbraw/zinc/34/11/14/204341114.db2.gz SVBKAAMYJVDUTR-FQEVSTJZSA-N 1 1 336.366 4.613 50 5 EJBAMO O=[N+]([O-])c1ccccc1/C=C/C[N@@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000004985430 210349181 /nfs/dbraw/zinc/34/91/81/210349181.db2.gz DBLYOLDMIPAFHM-HWKANZROSA-N 1 1 338.382 4.536 50 5 EJBAMO CC(C)[N@@H+](Cc1ccccc1)Cc1ccc([N+](=O)[O-])c2cccnc12 ZINC000012768418 564068410 /nfs/dbraw/zinc/06/84/10/564068410.db2.gz MDKFNRNFBHAFAH-UHFFFAOYSA-N 1 1 335.407 4.554 50 5 EJBAMO