smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@@H](NC(=O)N[C@@H]1CCC[N@H+](Cc2c(F)cccc2F)C1)C1CCCCC1 ZINC000780570744 939134727 /nfs/dbraw/zinc/13/47/27/939134727.db2.gz KUYASGQGSYQDQN-BEFAXECRSA-N 0 2 409.477 3.262 20 0 HGADLN O=C([O-])[C@@H](NC(=O)N[C@@H]1CCC[N@@H+](Cc2c(F)cccc2F)C1)C1CCCCC1 ZINC000780570744 939134728 /nfs/dbraw/zinc/13/47/28/939134728.db2.gz KUYASGQGSYQDQN-BEFAXECRSA-N 0 2 409.477 3.262 20 0 HGADLN Cc1ccc(-c2nc(C[NH2+][C@H](Cc3cn(-c4ccccc4)nn3)C(=O)[O-])cs2)cc1 ZINC000426758533 1126088346 /nfs/dbraw/zinc/08/83/46/1126088346.db2.gz SOEFNXFJTWVACL-HXUWFJFHSA-N 0 2 419.510 3.485 20 0 HGADLN CCc1cc[n+](C(=C(S)NC2CCC2)C([O-])=C2[NH+]=C(C)C(C(=O)[O-])=C2C)cc1 ZINC001597489433 988010769 /nfs/dbraw/zinc/01/07/69/988010769.db2.gz KEIXIOIMTYNFDG-UHFFFAOYSA-O 0 2 400.524 3.380 20 0 HGADLN O=C([O-])[C@H](Cc1cn(-c2ccccc2)nn1)[NH2+]Cc1csc(-c2ccccc2)n1 ZINC000426745997 1126086355 /nfs/dbraw/zinc/08/63/55/1126086355.db2.gz XASUXRYXTBFTID-IBGZPJMESA-N 0 2 405.483 3.176 20 0 HGADLN O=C([O-])[C@H](NC(=O)N[C@@H]1CCC[N@H+](Cc2c(F)cccc2F)C1)C1CCCCC1 ZINC000780570745 939134660 /nfs/dbraw/zinc/13/46/60/939134660.db2.gz KUYASGQGSYQDQN-DNVCBOLYSA-N 0 2 409.477 3.262 20 0 HGADLN O=C([O-])[C@H](NC(=O)N[C@@H]1CCC[N@@H+](Cc2c(F)cccc2F)C1)C1CCCCC1 ZINC000780570745 939134665 /nfs/dbraw/zinc/13/46/65/939134665.db2.gz KUYASGQGSYQDQN-DNVCBOLYSA-N 0 2 409.477 3.262 20 0 HGADLN O=C([O-])[C@H](NC(=O)N[C@H]1CCC[N@H+](Cc2c(F)cccc2F)C1)c1ccccc1 ZINC000780570385 939134695 /nfs/dbraw/zinc/13/46/95/939134695.db2.gz IPUFGYHVJCIVFS-HNAYVOBHSA-N 0 2 403.429 3.054 20 0 HGADLN O=C([O-])[C@H](NC(=O)N[C@H]1CCC[N@@H+](Cc2c(F)cccc2F)C1)c1ccccc1 ZINC000780570385 939134696 /nfs/dbraw/zinc/13/46/96/939134696.db2.gz IPUFGYHVJCIVFS-HNAYVOBHSA-N 0 2 403.429 3.054 20 0 HGADLN O=C([O-])[C@H](Cc1cn(-c2ccccc2)nn1)[NH2+]Cc1ccc(Oc2ccccc2)o1 ZINC000426751640 1126087272 /nfs/dbraw/zinc/08/72/72/1126087272.db2.gz WZIDYLKMGMTRGG-FQEVSTJZSA-N 0 2 404.426 3.438 20 0 HGADLN O=C([O-])[C@@H](NC(=O)N[C@H]1CCC[N@H+](Cc2c(F)cccc2F)C1)C1CCCCC1 ZINC000780570747 939134673 /nfs/dbraw/zinc/13/46/73/939134673.db2.gz KUYASGQGSYQDQN-KXBFYZLASA-N 0 2 409.477 3.262 20 0 HGADLN O=C([O-])[C@@H](NC(=O)N[C@H]1CCC[N@@H+](Cc2c(F)cccc2F)C1)C1CCCCC1 ZINC000780570747 939134675 /nfs/dbraw/zinc/13/46/75/939134675.db2.gz KUYASGQGSYQDQN-KXBFYZLASA-N 0 2 409.477 3.262 20 0 HGADLN O=C([O-])[C@@H](Cc1cn(-c2ccccc2)nn1)[NH2+]Cc1csc(-c2cccs2)n1 ZINC000426755834 1126087854 /nfs/dbraw/zinc/08/78/54/1126087854.db2.gz GEURURZJRXJKPO-MRXNPFEDSA-N 0 2 411.512 3.238 20 0 HGADLN O=C([O-])[C@H](NC(=O)N[C@H]1CCC[N@H+](Cc2c(F)cccc2F)C1)C1CCCCC1 ZINC000780570746 939134802 /nfs/dbraw/zinc/13/48/02/939134802.db2.gz KUYASGQGSYQDQN-HNAYVOBHSA-N 0 2 409.477 3.262 20 0 HGADLN O=C([O-])[C@H](NC(=O)N[C@H]1CCC[N@@H+](Cc2c(F)cccc2F)C1)C1CCCCC1 ZINC000780570746 939134803 /nfs/dbraw/zinc/13/48/03/939134803.db2.gz KUYASGQGSYQDQN-HNAYVOBHSA-N 0 2 409.477 3.262 20 0 HGADLN O=C([O-])[C@H](NC(=O)c1ccc(-n2cc[nH+]c2)cc1)c1ccc(Br)cc1 ZINC000539606526 939286505 /nfs/dbraw/zinc/28/65/05/939286505.db2.gz MXIQBEBDESSFBD-MRXNPFEDSA-N 0 2 400.232 3.191 20 0 HGADLN O=C([O-])[C@H](Cc1cn(-c2ccccc2)nn1)[NH2+]Cc1ncc(-c2ccccc2)s1 ZINC000426741893 1126085645 /nfs/dbraw/zinc/08/56/45/1126085645.db2.gz NGQQSPSTFKZXDZ-SFHVURJKSA-N 0 2 405.483 3.176 20 0 HGADLN O=C([O-])[C@@H](Cc1cn(-c2ccccc2)nn1)[NH2+]Cc1ccc(Oc2ccccc2)o1 ZINC000426751641 1126087235 /nfs/dbraw/zinc/08/72/35/1126087235.db2.gz WZIDYLKMGMTRGG-HXUWFJFHSA-N 0 2 404.426 3.438 20 0 HGADLN CCNC(S)=C(C([O-])=C1[NH+]=C(C)C(C(=O)[O-])=C1C)[n+]1ccc2c(c1)CCCC2 ZINC001596491767 984234053 /nfs/dbraw/zinc/23/40/53/984234053.db2.gz YHQSYELGYPNLBZ-UHFFFAOYSA-O 0 2 400.524 3.164 20 0 HGADLN Cn1c[nH+]cc1[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)[O-] ZINC000725242183 559069493 /nfs/dbraw/zinc/06/94/93/559069493.db2.gz KYADFMQGXRMWPZ-WOJBJXKFSA-N 0 2 417.465 3.469 20 0 HGADLN O=C([O-])[C@@H](Cc1cn(-c2ccccc2)nn1)[NH2+]Cc1csc(-c2ccsc2)n1 ZINC001339024558 1126180968 /nfs/dbraw/zinc/18/09/68/1126180968.db2.gz LDGSRYZRIRLYJD-QGZVFWFLSA-N 0 2 411.512 3.238 20 0 HGADLN O=C([O-])[C@H](Cc1cn(-c2ccccc2)nn1)[NH2+]Cc1nc(-c2ccccc2)cs1 ZINC000426734925 1126084734 /nfs/dbraw/zinc/08/47/34/1126084734.db2.gz BZYWDOCVLOJILD-SFHVURJKSA-N 0 2 405.483 3.176 20 0 HGADLN Cc1ccc(-c2nc(C[NH2+][C@@H](Cc3cn(-c4ccccc4)nn3)C(=O)[O-])cs2)cc1 ZINC000426758532 1126088444 /nfs/dbraw/zinc/08/84/44/1126088444.db2.gz SOEFNXFJTWVACL-FQEVSTJZSA-N 0 2 419.510 3.485 20 0 HGADLN O=C([O-])[C@H](Cc1cn(-c2ccccc2)nn1)[NH2+]Cc1csc(-c2cccs2)n1 ZINC000426755833 1126087912 /nfs/dbraw/zinc/08/79/12/1126087912.db2.gz GEURURZJRXJKPO-INIZCTEOSA-N 0 2 411.512 3.238 20 0 HGADLN O=C([O-])[C@H](NC(=O)N[C@@H]1CCC[N@H+](Cc2c(F)cccc2F)C1)c1ccccc1 ZINC000780570384 939134507 /nfs/dbraw/zinc/13/45/07/939134507.db2.gz IPUFGYHVJCIVFS-DNVCBOLYSA-N 0 2 403.429 3.054 20 0 HGADLN O=C([O-])[C@H](NC(=O)N[C@@H]1CCC[N@@H+](Cc2c(F)cccc2F)C1)c1ccccc1 ZINC000780570384 939134510 /nfs/dbraw/zinc/13/45/10/939134510.db2.gz IPUFGYHVJCIVFS-DNVCBOLYSA-N 0 2 403.429 3.054 20 0 HGADLN O=C([O-])[C@@H](Cc1cn(-c2ccccc2)nn1)[NH2+]Cc1csc(-c2ccc(F)cc2)n1 ZINC000426741652 1126085678 /nfs/dbraw/zinc/08/56/78/1126085678.db2.gz GRAOSEYRAHEFCF-LJQANCHMSA-N 0 2 423.473 3.315 20 0 HGADLN O=C([O-])[C@H](Cc1cn(-c2ccccc2)nn1)[NH2+]Cc1csc(-c2ccc(F)cc2)n1 ZINC000426741651 1126085567 /nfs/dbraw/zinc/08/55/67/1126085567.db2.gz GRAOSEYRAHEFCF-IBGZPJMESA-N 0 2 423.473 3.315 20 0 HGADLN O=C([O-])[C@@H](Cc1cn(-c2ccccc2)nn1)[NH2+]Cc1ncc(-c2ccccc2)s1 ZINC000426741892 1126085618 /nfs/dbraw/zinc/08/56/18/1126085618.db2.gz NGQQSPSTFKZXDZ-GOSISDBHSA-N 0 2 405.483 3.176 20 0 HGADLN O=C([O-])[C@@H](Cc1cn(-c2ccccc2)nn1)[NH2+]Cc1nc(-c2ccccc2)cs1 ZINC000426734923 1126084656 /nfs/dbraw/zinc/08/46/56/1126084656.db2.gz BZYWDOCVLOJILD-GOSISDBHSA-N 0 2 405.483 3.176 20 0 HGADLN O=C([O-])[C@@H](NC(=O)N[C@@H]1CCC[N@H+](Cc2c(F)cccc2F)C1)c1ccccc1 ZINC000780570383 939134797 /nfs/dbraw/zinc/13/47/97/939134797.db2.gz IPUFGYHVJCIVFS-BEFAXECRSA-N 0 2 403.429 3.054 20 0 HGADLN O=C([O-])[C@@H](NC(=O)N[C@@H]1CCC[N@@H+](Cc2c(F)cccc2F)C1)c1ccccc1 ZINC000780570383 939134798 /nfs/dbraw/zinc/13/47/98/939134798.db2.gz IPUFGYHVJCIVFS-BEFAXECRSA-N 0 2 403.429 3.054 20 0 HGADLN O=C([O-])[C@@H](Cc1cn(-c2ccccc2)nn1)[NH2+]Cc1csc(-c2ccccc2)n1 ZINC000426745998 1126086242 /nfs/dbraw/zinc/08/62/42/1126086242.db2.gz XASUXRYXTBFTID-LJQANCHMSA-N 0 2 405.483 3.176 20 0 HGADLN O=C([O-])[C@@H](NC(=O)c1ccc(-n2cc[nH+]c2)cc1)c1ccc(Br)cc1 ZINC000539606525 939286398 /nfs/dbraw/zinc/28/63/98/939286398.db2.gz MXIQBEBDESSFBD-INIZCTEOSA-N 0 2 400.232 3.191 20 0 HGADLN O=C([O-])[C@@H](NC(=O)N[C@H]1CCC[N@H+](Cc2c(F)cccc2F)C1)c1ccccc1 ZINC000780570386 939134722 /nfs/dbraw/zinc/13/47/22/939134722.db2.gz IPUFGYHVJCIVFS-KXBFYZLASA-N 0 2 403.429 3.054 20 0 HGADLN O=C([O-])[C@@H](NC(=O)N[C@H]1CCC[N@@H+](Cc2c(F)cccc2F)C1)c1ccccc1 ZINC000780570386 939134723 /nfs/dbraw/zinc/13/47/23/939134723.db2.gz IPUFGYHVJCIVFS-KXBFYZLASA-N 0 2 403.429 3.054 20 0 HGADLN O=C([O-])COC/C=C/CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000043197293 571314174 /nfs/dbraw/zinc/31/41/74/571314174.db2.gz PXQVDRLCSQHQTO-OWOJBTEDSA-N 0 2 416.468 3.329 20 0 HGADLN O=C([O-])[C@H](Cc1cn(-c2ccccc2)nn1)[NH2+]Cc1csc(-c2ccsc2)n1 ZINC001339024557 1126181058 /nfs/dbraw/zinc/18/10/58/1126181058.db2.gz LDGSRYZRIRLYJD-KRWDZBQOSA-N 0 2 411.512 3.238 20 0 HGADLN