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)C[N@@H+](CC(=O)[O-])Cc1ccc(OCCCCl)cc1 ZINC001588655728 960409767 /nfs/dbraw/zinc/40/97/67/960409767.db2.gz KOXOAWVDNIJJKV-UHFFFAOYSA-N 0 1 327.852 3.627 20 50 EHGDMN CC(C)(C)[Si](C)(C)O[C@@H]1CC[N@@H+](Cc2occc2C(=O)[O-])C1 ZINC001590451653 990014628 /nfs/dbraw/zinc/01/46/28/990014628.db2.gz PBEJFSWUOZPZNA-GFCCVEGCSA-N 0 1 325.481 3.574 20 50 EHGDMN C[C@H](C(=O)[O-])[N@@H+](Cc1ccc(OCCCCl)cc1)C1CCC1 ZINC001589486305 987026549 /nfs/dbraw/zinc/02/65/49/987026549.db2.gz CQCMUAIETLJPED-CYBMUJFWSA-N 0 1 325.836 3.522 20 50 EHGDMN C#CC[N@H+](CC(=O)[O-])Cc1ccc(CO[Si](C)(C)C(C)(C)C)cc1 ZINC001588424104 958210630 /nfs/dbraw/zinc/21/06/30/958210630.db2.gz JSLBDJLTROKIFE-UHFFFAOYSA-N 0 1 347.531 3.728 20 50 EHGDMN C#CC[N@@H+](CC(=O)[O-])Cc1ccc(CO[Si](C)(C)C(C)(C)C)cc1 ZINC001588424104 958210644 /nfs/dbraw/zinc/21/06/44/958210644.db2.gz JSLBDJLTROKIFE-UHFFFAOYSA-N 0 1 347.531 3.728 20 50 EHGDMN CC(C)(C)[Si](C)(C)O[C@H]1CC[N@@H+](Cc2ccc(C(=O)[O-])o2)C1 ZINC001590451945 990016723 /nfs/dbraw/zinc/01/67/23/990016723.db2.gz WXVSDMDKFGEGCE-ZDUSSCGKSA-N 0 1 325.481 3.574 20 50 EHGDMN C[N@@H+](Cc1ccc(OCCCCl)cc1)[C@H](C(=O)[O-])c1ccccc1 ZINC001598525025 992708443 /nfs/dbraw/zinc/70/84/43/992708443.db2.gz PLWLZFNSFQLNTL-SFHVURJKSA-N 0 1 347.842 3.952 20 50 EHGDMN CC(C)(C)[Si](C)(C)O[C@@H]1CC[N@@H+](CCC2(C(=O)[O-])CCC2)C1 ZINC001588739217 961146274 /nfs/dbraw/zinc/14/62/74/961146274.db2.gz GRMKVQOIVQNBBY-CQSZACIVSA-N 0 1 327.541 3.728 20 50 EHGDMN C[N@H+](CCO[Si](C)(C)C(C)(C)C)Cc1cc(C(=O)[O-])ccc1F ZINC001598497941 992389400 /nfs/dbraw/zinc/38/94/00/992389400.db2.gz KRFOWSYNYCZDJE-UHFFFAOYSA-N 0 1 341.499 3.978 20 50 EHGDMN C[N@@H+](CCO[Si](C)(C)C(C)(C)C)Cc1cc(C(=O)[O-])ccc1F ZINC001598497941 992389404 /nfs/dbraw/zinc/38/94/04/992389404.db2.gz KRFOWSYNYCZDJE-UHFFFAOYSA-N 0 1 341.499 3.978 20 50 EHGDMN CC(C)(C)[Si](C)(C)O[C@@H]1CC[N@@H+](Cc2cc(C(=O)[O-])co2)C1 ZINC001590451502 990013092 /nfs/dbraw/zinc/01/30/92/990013092.db2.gz MGXXDOFJUSCQGT-CYBMUJFWSA-N 0 1 325.481 3.574 20 50 EHGDMN C[N@@H+](CCO[Si](C)(C)C(C)(C)C)Cc1csc(C(=O)[O-])c1 ZINC001598497715 992386276 /nfs/dbraw/zinc/38/62/76/992386276.db2.gz CPXRJOYZGGNGFS-UHFFFAOYSA-N 0 1 329.538 3.900 20 50 EHGDMN CC(C)(C)[Si](C)(C)O[C@H]1CCC[N@@H+](Cc2cc(C(=O)[O-])co2)C1 ZINC001590451187 990012099 /nfs/dbraw/zinc/01/20/99/990012099.db2.gz FAACYHJHZVSANK-AWEZNQCLSA-N 0 1 339.508 3.964 20 50 EHGDMN C[N@@H+](CCO[Si](C)(C)C(C)(C)C)C[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC001598498495 992395555 /nfs/dbraw/zinc/39/55/55/992395555.db2.gz ZBYDZAIQNRMJAS-CABCVRRESA-N 0 1 329.557 3.831 20 50 EHGDMN C[N@@H+](Cc1ccc(OCCCCl)cc1)[C@@H](C(=O)[O-])c1ccccc1 ZINC001598525024 992708469 /nfs/dbraw/zinc/70/84/69/992708469.db2.gz PLWLZFNSFQLNTL-GOSISDBHSA-N 0 1 347.842 3.952 20 50 EHGDMN C[N@@H+](CCO[Si](C)(C)C(C)(C)C)C[C@@H]1CCCC[C@H]1C(=O)[O-] ZINC001598498498 992395399 /nfs/dbraw/zinc/39/53/99/992395399.db2.gz ZBYDZAIQNRMJAS-LSDHHAIUSA-N 0 1 329.557 3.831 20 50 EHGDMN CC(C)(C)[Si](C)(C)O[C@H]1CC[N@@H+](Cc2occc2C(=O)[O-])C1 ZINC001590451655 990014277 /nfs/dbraw/zinc/01/42/77/990014277.db2.gz PBEJFSWUOZPZNA-LBPRGKRZSA-N 0 1 325.481 3.574 20 50 EHGDMN C[C@@H](C(=O)[O-])[N@@H+](Cc1ccc(OCCCCl)cc1)C1CCC1 ZINC001589486306 987026927 /nfs/dbraw/zinc/02/69/27/987026927.db2.gz CQCMUAIETLJPED-ZDUSSCGKSA-N 0 1 325.836 3.522 20 50 EHGDMN CCc1oc(C(=O)[O-])cc1C[N@H+](C)CCO[Si](C)(C)C(C)(C)C ZINC001597761846 989193045 /nfs/dbraw/zinc/19/30/45/989193045.db2.gz ZPTNZTNBGWLJPX-UHFFFAOYSA-N 0 1 341.524 3.994 20 50 EHGDMN CCc1oc(C(=O)[O-])cc1C[N@@H+](C)CCO[Si](C)(C)C(C)(C)C ZINC001597761846 989193050 /nfs/dbraw/zinc/19/30/50/989193050.db2.gz ZPTNZTNBGWLJPX-UHFFFAOYSA-N 0 1 341.524 3.994 20 50 EHGDMN CC(C)(C)[Si](C)(C)O[C@H]1CC[N@@H+](Cc2ccccc2CC(=O)[O-])C1 ZINC001590451109 990010966 /nfs/dbraw/zinc/01/09/66/990010966.db2.gz ANPBOBHXJBKATC-KRWDZBQOSA-N 0 1 349.547 3.910 20 50 EHGDMN C[N@@H+](CCO[Si](C)(C)C(C)(C)C)Cc1ccsc1C(=O)[O-] ZINC001598498189 992391625 /nfs/dbraw/zinc/39/16/25/992391625.db2.gz QPVQVBBMEDMGGX-UHFFFAOYSA-N 0 1 329.538 3.900 20 50 EHGDMN CC(C)(C)[Si](C)(C)OC[C@@H]1CCCC[N@H+]1CC1(C(=O)[O-])CC1 ZINC001590451585 990014291 /nfs/dbraw/zinc/01/42/91/990014291.db2.gz NRLFDXMAYHSRNH-AWEZNQCLSA-N 0 1 327.541 3.728 20 50 EHGDMN O=C([O-])C[N@@H+](Cc1ccc(OCCCCl)cc1)C1CCCC1 ZINC000902039637 980710690 /nfs/dbraw/zinc/71/06/90/980710690.db2.gz JADOQRNSHOKGDW-UHFFFAOYSA-N 0 1 325.836 3.524 20 50 EHGDMN CC(C)(C)[Si](C)(C)O[C@@H]1CC[N@@H+](Cc2ccccc2CC(=O)[O-])C1 ZINC001590451111 990010847 /nfs/dbraw/zinc/01/08/47/990010847.db2.gz ANPBOBHXJBKATC-QGZVFWFLSA-N 0 1 349.547 3.910 20 50 EHGDMN CC(C)(C)[Si](C)(C)OC[C@H]1CCCC[N@H+]1CC1(C(=O)[O-])CC1 ZINC001590451591 990014572 /nfs/dbraw/zinc/01/45/72/990014572.db2.gz NRLFDXMAYHSRNH-CQSZACIVSA-N 0 1 327.541 3.728 20 50 EHGDMN CC(C)(C)[Si](C)(C)O[C@@H]1CC[N@@H+](Cc2ccc(C(=O)[O-])o2)C1 ZINC001590451944 990016338 /nfs/dbraw/zinc/01/63/38/990016338.db2.gz WXVSDMDKFGEGCE-CYBMUJFWSA-N 0 1 325.481 3.574 20 50 EHGDMN CC(C)(C)[Si](C)(C)O[C@H]1CC[N@@H+](CCC2(C(=O)[O-])CCC2)C1 ZINC001588739216 961146713 /nfs/dbraw/zinc/14/67/13/961146713.db2.gz GRMKVQOIVQNBBY-AWEZNQCLSA-N 0 1 327.541 3.728 20 50 EHGDMN C[N@@H+](CCO[Si](C)(C)C(C)(C)C)C[C@H]1CCCC[C@H]1C(=O)[O-] ZINC001598498497 992395003 /nfs/dbraw/zinc/39/50/03/992395003.db2.gz ZBYDZAIQNRMJAS-HUUCEWRRSA-N 0 1 329.557 3.831 20 50 EHGDMN C[N@@H+](CCO[Si](C)(C)C(C)(C)C)C[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC001598498496 992395358 /nfs/dbraw/zinc/39/53/58/992395358.db2.gz ZBYDZAIQNRMJAS-GJZGRUSLSA-N 0 1 329.557 3.831 20 50 EHGDMN CC(C)(C)[Si](C)(C)O[C@H]1CC[N@@H+](Cc2cc(C(=O)[O-])co2)C1 ZINC001590451503 990013261 /nfs/dbraw/zinc/01/32/61/990013261.db2.gz MGXXDOFJUSCQGT-ZDUSSCGKSA-N 0 1 325.481 3.574 20 50 EHGDMN C[N@H+](CCC(=O)[O-])Cc1nc(CO[Si](C)(C)C(C)(C)C)cs1 ZINC001574004937 961890166 /nfs/dbraw/zinc/89/01/66/961890166.db2.gz PQQURBGGKRVCIW-UHFFFAOYSA-N 0 1 344.553 3.571 20 50 EHGDMN C[N@@H+](CCC(=O)[O-])Cc1nc(CO[Si](C)(C)C(C)(C)C)cs1 ZINC001574004937 961890190 /nfs/dbraw/zinc/89/01/90/961890190.db2.gz PQQURBGGKRVCIW-UHFFFAOYSA-N 0 1 344.553 3.571 20 50 EHGDMN CC(C)(C)[Si](C)(C)O[C@@H]1CCC[N@@H+](Cc2cc(C(=O)[O-])co2)C1 ZINC001590451188 990011939 /nfs/dbraw/zinc/01/19/39/990011939.db2.gz FAACYHJHZVSANK-CQSZACIVSA-N 0 1 339.508 3.964 20 50 EHGDMN