smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+](C)(C)c1ccc(CC2c3ccccc3-c3ccccc32)cc1 ZINC000001608844 563287321 /nfs/dbraw/zinc/28/73/21/563287321.db2.gz UZCFXTBZWUQGJG-UHFFFAOYSA-N 1 0 314.452 5.238 40 5 DKBBRO Cc1cc([C@@H](O)C[NH+](C)C)cc2c1ccc1cc(C(C)C)ccc12 ZINC000001644115 563288668 /nfs/dbraw/zinc/28/86/68/563288668.db2.gz VVDKHDUSICKBSW-QFIPXVFZSA-N 1 0 321.464 5.020 40 5 DKBBRO c1sc2c3ccccc3c3ccccc3[n+]2c1-c1ccccc1 ZINC000001653696 563289222 /nfs/dbraw/zinc/28/92/22/563289222.db2.gz FWFOTZNMZIOPMK-UHFFFAOYSA-N 1 0 312.417 5.460 40 5 DKBBRO C[N+](C)(Cc1ccccc1)C1c2ccccc2-c2ccccc21 ZINC000001664116 563289892 /nfs/dbraw/zinc/28/98/92/563289892.db2.gz RNQFHOHDEFQIND-UHFFFAOYSA-N 1 0 300.425 5.033 40 5 DKBBRO c1cc[n+](Cc2c3ccccc3cc3c4ccccc4ccc32)cc1 ZINC000001664715 563289954 /nfs/dbraw/zinc/28/99/54/563289954.db2.gz HZJGXVNPXWIVSE-UHFFFAOYSA-N 1 0 320.415 5.482 40 5 DKBBRO C[N+](C)(Cc1ccc(F)cc1)C1c2ccccc2-c2ccccc21 ZINC000001729981 563293960 /nfs/dbraw/zinc/29/39/60/563293960.db2.gz MPSXYCPBSABHAC-UHFFFAOYSA-N 1 0 318.415 5.172 40 5 DKBBRO CCCC[N+](C)(CCCC)CCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000001819904 568413903 /nfs/dbraw/zinc/41/39/03/568413903.db2.gz XFNHRHOOVQMBOI-DYXWJJEUSA-N 1 0 324.573 5.265 40 5 DKBBRO CCCC[N+](C)(CCCC)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000002290751 180918371 /nfs/dbraw/zinc/91/83/71/180918371.db2.gz XFNHRHOOVQMBOI-SBHAEUEKSA-N 1 0 324.573 5.265 40 5 DKBBRO CCCC[N+](C)(CCCC)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000002290752 563621346 /nfs/dbraw/zinc/62/13/46/563621346.db2.gz XFNHRHOOVQMBOI-IRFCIJBXSA-N 1 0 324.573 5.265 40 5 DKBBRO CCCC[N+](C)(CCCC)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000002290753 262510556 /nfs/dbraw/zinc/51/05/56/262510556.db2.gz XFNHRHOOVQMBOI-QKNQBKEWSA-N 1 0 324.573 5.265 40 5 DKBBRO CCC[N+]1(CCC)CC2=Cc3c(ccc4ccccc43)C[C@H]2C1 ZINC000004610679 181129420 /nfs/dbraw/zinc/12/94/20/181129420.db2.gz CXWXYLLRVJKTJB-IBGZPJMESA-N 1 0 306.473 5.046 40 5 DKBBRO CCC[N+]1(CCC)CC2=Cc3c(ccc4ccccc43)C[C@@H]2C1 ZINC000004610680 181129433 /nfs/dbraw/zinc/12/94/33/181129433.db2.gz CXWXYLLRVJKTJB-LJQANCHMSA-N 1 0 306.473 5.046 40 5 DKBBRO Cc1ccc2ccccc2c1C[N+](C)(C)C/C=C\c1ccccc1 ZINC000005364197 181235374 /nfs/dbraw/zinc/23/53/74/181235374.db2.gz BRIZLTKAQJWMFR-XFXZXTDPSA-N 1 0 316.468 5.438 40 5 DKBBRO CC1=C(c2ccccc2)[N+](C)(C2CCCCC2)SC1=S ZINC000005416234 181240871 /nfs/dbraw/zinc/24/08/71/181240871.db2.gz ZNWFECPDARROOZ-UHFFFAOYSA-N 1 0 304.504 5.186 40 5 DKBBRO C[C@@H](c1ccc(Cl)cc1)[N+]1(C)SC(=S)C2=C1CCCC2 ZINC000005515677 181252663 /nfs/dbraw/zinc/25/26/63/181252663.db2.gz IOAUBFXICORTSF-FAQQKDIKSA-N 1 0 324.922 5.665 40 5 DKBBRO C[C@H](c1ccc(Cl)cc1)[N+]1(C)SC(=S)C2=C1CCCC2 ZINC000005532771 181254299 /nfs/dbraw/zinc/25/42/99/181254299.db2.gz IOAUBFXICORTSF-SSJGJQFISA-N 1 0 324.922 5.665 40 5 DKBBRO C[N+]1(Cc2ccccc2)CCCC[C@@H]1c1c[nH]c2ccccc21 ZINC000005535291 181254756 /nfs/dbraw/zinc/25/47/56/181254756.db2.gz CASFNYGDAWOYFW-FKHAVUOCSA-N 1 0 305.445 5.040 40 5 DKBBRO C[N+]1(Cc2ccccc2)CCCC[C@H]1c1c[nH]c2ccccc21 ZINC000005535296 181254363 /nfs/dbraw/zinc/25/43/63/181254363.db2.gz CASFNYGDAWOYFW-BBQAJUCSSA-N 1 0 305.445 5.040 40 5 DKBBRO Cc1cc([C@H](O)C[NH+](C)C)cc2c1ccc1cc(C(C)C)ccc12 ZINC000006521999 181348538 /nfs/dbraw/zinc/34/85/38/181348538.db2.gz VVDKHDUSICKBSW-JOCHJYFZSA-N 1 0 321.464 5.020 40 5 DKBBRO c1ccc(-[n+]2c3ccccc3cc3c4ccccc4ccc32)cc1 ZINC000016491727 182047780 /nfs/dbraw/zinc/04/77/80/182047780.db2.gz MGWRHTFELMZYEY-UHFFFAOYSA-N 1 0 306.388 5.423 40 5 DKBBRO CCCCCC[N+](CCCC)(CCCC)Cc1ccccc1 ZINC000016638400 182054693 /nfs/dbraw/zinc/05/46/93/182054693.db2.gz JVOJRSAGDNQCTC-UHFFFAOYSA-N 1 0 304.542 6.184 40 5 DKBBRO CC1=C(C)[N@@+](C)(Cc2ccccc2)c2ccc3ccccc3c21 ZINC000245204851 717163904 /nfs/dbraw/zinc/16/39/04/717163904.db2.gz IDRQVNHQOOHUTC-HSZRJFAPSA-N 1 0 300.425 5.742 40 5 DKBBRO CC1=C(C)[N@+](C)(Cc2ccccc2)c2ccc3ccccc3c21 ZINC000245204852 717163881 /nfs/dbraw/zinc/16/38/81/717163881.db2.gz IDRQVNHQOOHUTC-QHCPKHFHSA-N 1 0 300.425 5.742 40 5 DKBBRO C[N@+]1(Cc2ccccc2)CCCC[C@@H]1c1c[nH]c2ccccc21 ZINC000253589314 563925915 /nfs/dbraw/zinc/92/59/15/563925915.db2.gz CASFNYGDAWOYFW-FYYLOGMGSA-N 1 0 305.445 5.040 40 5 DKBBRO C[N@@+]1(Cc2ccccc2)CCCC[C@@H]1c1c[nH]c2ccccc21 ZINC000253589316 563926001 /nfs/dbraw/zinc/92/60/01/563926001.db2.gz CASFNYGDAWOYFW-GGAORHGYSA-N 1 0 305.445 5.040 40 5 DKBBRO C[N@@+]1(Cc2ccccc2)CCCC[C@H]1c1c[nH]c2ccccc21 ZINC000253589318 563926031 /nfs/dbraw/zinc/92/60/31/563926031.db2.gz CASFNYGDAWOYFW-GMAHTHKFSA-N 1 0 305.445 5.040 40 5 DKBBRO C[N@+]1(Cc2ccccc2)CCCC[C@H]1c1c[nH]c2ccccc21 ZINC000253589320 563925944 /nfs/dbraw/zinc/92/59/44/563925944.db2.gz CASFNYGDAWOYFW-JTHBVZDNSA-N 1 0 305.445 5.040 40 5 DKBBRO C[C@H](c1ccc(Cl)cc1)[N@@+]1(C)SC(=S)C2=C1CCCC2 ZINC000254403170 341478358 /nfs/dbraw/zinc/47/83/58/341478358.db2.gz IOAUBFXICORTSF-ADLMAVQZSA-N 1 0 324.922 5.665 40 5 DKBBRO C[C@@H](c1ccc(Cl)cc1)[N@@+]1(C)SC(=S)C2=C1CCCC2 ZINC000254403173 563925919 /nfs/dbraw/zinc/92/59/19/563925919.db2.gz IOAUBFXICORTSF-BBATYDOGSA-N 1 0 324.922 5.665 40 5 DKBBRO C[C@@H](c1ccc(Cl)cc1)[N@+]1(C)SC(=S)C2=C1CCCC2 ZINC000254403176 563926002 /nfs/dbraw/zinc/92/60/02/563926002.db2.gz IOAUBFXICORTSF-VOJFVSQTSA-N 1 0 324.922 5.665 40 5 DKBBRO C[C@H](c1ccc(Cl)cc1)[N@+]1(C)SC(=S)C2=C1CCCC2 ZINC000254403177 341478317 /nfs/dbraw/zinc/47/83/17/341478317.db2.gz IOAUBFXICORTSF-ZMZPIMSZSA-N 1 0 324.922 5.665 40 5 DKBBRO CC1=C(c2ccccc2)[N@@+](C)(C2CCCCC2)SC1=S ZINC000254594912 341485545 /nfs/dbraw/zinc/48/55/45/341485545.db2.gz ZNWFECPDARROOZ-GOSISDBHSA-N 1 0 304.504 5.186 40 5 DKBBRO CC1=C(c2ccccc2)[N@+](C)(C2CCCCC2)SC1=S ZINC000254594914 341485608 /nfs/dbraw/zinc/48/56/08/341485608.db2.gz ZNWFECPDARROOZ-SFHVURJKSA-N 1 0 304.504 5.186 40 5 DKBBRO