smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2noc(Cc3c(C)[nH+]c4ccccc4c3C)n2)cc1OC ZINC000109464120 571013460 /nfs/dbraw/zinc/01/34/60/571013460.db2.gz SCHRNKFOBQPOLV-UHFFFAOYSA-N 1 2 375.428 4.510 20 0 GJADLO Cc1nc2scc(-c3ccccc3)c2c(NCc2ccc(-n3cc[nH+]c3)nc2)n1 ZINC000012777854 210006386 /nfs/dbraw/zinc/00/63/86/210006386.db2.gz ZTPYNNKDZORMLV-UHFFFAOYSA-N 1 2 398.495 4.860 20 0 GJADLO CC(C)Cn1c(=O)c2cc(Cl)ccc2nc1SCc1cn2ccccc2[nH+]1 ZINC000005254485 212065079 /nfs/dbraw/zinc/06/50/79/212065079.db2.gz MAQWMHXLOFBYFM-UHFFFAOYSA-N 1 2 398.919 4.646 20 0 GJADLO CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2c(C)cc(C)[nH+]c2C)CC1=O ZINC000097213765 211362680 /nfs/dbraw/zinc/36/26/80/211362680.db2.gz IYHNBXHAOBXPPK-KDOFPFPSSA-N 1 2 379.504 4.512 20 0 GJADLO CCn1ncc2c1nc(-c1ccccc1)cc2C(=O)Nc1c(C)cc(C)[nH+]c1C ZINC000097214027 211362323 /nfs/dbraw/zinc/36/23/23/211362323.db2.gz HFBGNHFICIUXPD-UHFFFAOYSA-N 1 2 385.471 4.691 20 0 GJADLO COc1ccc([C@H]2CCCCCN2C(=O)c2ccc(Cn3cc[nH+]c3)cc2)cc1 ZINC000071996578 205302059 /nfs/dbraw/zinc/30/20/59/205302059.db2.gz WFEFELXDLRWCSO-HSZRJFAPSA-N 1 2 389.499 4.698 20 0 GJADLO Cc1cc(C)cc(C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)c1 ZINC000016003237 210181067 /nfs/dbraw/zinc/18/10/67/210181067.db2.gz RMLRAMKHUQMJRX-UHFFFAOYSA-N 1 2 377.513 4.571 20 0 GJADLO Cc1cc(C)cc(C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)c1 ZINC000016003237 210181072 /nfs/dbraw/zinc/18/10/72/210181072.db2.gz RMLRAMKHUQMJRX-UHFFFAOYSA-N 1 2 377.513 4.571 20 0 GJADLO O=C(c1ccccc1)C1CC[NH+](Cc2ccc(F)c(Br)c2)CC1 ZINC000071964746 211066547 /nfs/dbraw/zinc/06/65/47/211066547.db2.gz KLJZNTYEDNCCFF-UHFFFAOYSA-N 1 2 376.269 4.683 20 0 GJADLO CC(=O)N(c1nc(CSc2[nH+]cc3ccccn32)cs1)c1ccccc1 ZINC000026370985 210497174 /nfs/dbraw/zinc/49/71/74/210497174.db2.gz APWPUCDRJZKCAG-UHFFFAOYSA-N 1 2 380.498 4.768 20 0 GJADLO O=C(Nc1ccccc1C(F)(F)F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000020494845 570263912 /nfs/dbraw/zinc/26/39/12/570263912.db2.gz QAIOWWJFTBCSJW-UHFFFAOYSA-N 1 2 397.828 4.709 20 0 GJADLO Cc1ccc2[nH+]c(COc3ccc(C(=O)Nc4cccc(F)c4)cc3)cn2c1 ZINC000010366486 209857909 /nfs/dbraw/zinc/85/79/09/209857909.db2.gz UAMLFMGKSJKKMK-UHFFFAOYSA-N 1 2 375.403 4.613 20 0 GJADLO Cn1cc([C@@H]([NH2+]Cc2csc(-c3ccc(F)cc3)n2)c2ccccc2)cn1 ZINC000359898265 209199126 /nfs/dbraw/zinc/19/91/26/209199126.db2.gz LAHKZEHQBHSSKA-FQEVSTJZSA-N 1 2 378.476 4.562 20 0 GJADLO Fc1cccc(C[N@@H+]2CC[C@@]23CCCN(c2c(Cl)ccnc2Cl)C3)c1 ZINC001164994616 722198772 /nfs/dbraw/zinc/19/87/72/722198772.db2.gz OJDCWRPGEMXGGE-LJQANCHMSA-N 1 2 380.294 4.772 20 0 GJADLO Fc1cccc(C[N@H+]2CC[C@@]23CCCN(c2c(Cl)ccnc2Cl)C3)c1 ZINC001164994616 722198774 /nfs/dbraw/zinc/19/87/74/722198774.db2.gz OJDCWRPGEMXGGE-LJQANCHMSA-N 1 2 380.294 4.772 20 0 GJADLO CC(C)[C@@H](NC(=O)C[N@H+](Cc1ccco1)Cc1cccs1)c1ccccc1 ZINC000011434419 204346900 /nfs/dbraw/zinc/34/69/00/204346900.db2.gz YUNGCBSIUBPGLE-JOCHJYFZSA-N 1 2 382.529 4.857 20 0 GJADLO CC(C)[C@@H](NC(=O)C[N@@H+](Cc1ccco1)Cc1cccs1)c1ccccc1 ZINC000011434419 204346903 /nfs/dbraw/zinc/34/69/03/204346903.db2.gz YUNGCBSIUBPGLE-JOCHJYFZSA-N 1 2 382.529 4.857 20 0 GJADLO Fc1cccc(C[N@@H+]2CC[C@]23CCCN(c2c(Cl)ccnc2Cl)C3)c1 ZINC001164994614 722199249 /nfs/dbraw/zinc/19/92/49/722199249.db2.gz OJDCWRPGEMXGGE-IBGZPJMESA-N 1 2 380.294 4.772 20 0 GJADLO Fc1cccc(C[N@H+]2CC[C@]23CCCN(c2c(Cl)ccnc2Cl)C3)c1 ZINC001164994614 722199251 /nfs/dbraw/zinc/19/92/51/722199251.db2.gz OJDCWRPGEMXGGE-IBGZPJMESA-N 1 2 380.294 4.772 20 0 GJADLO CC(C)(c1ccnc(Cl)c1)[NH+]1CC(c2ncn3cc(-c4ccoc4)ccc23)C1 ZINC001165016407 721767938 /nfs/dbraw/zinc/76/79/38/721767938.db2.gz WQIWLOPCVWARFJ-UHFFFAOYSA-N 1 2 392.890 4.977 20 0 GJADLO O=C(Nc1ccccc1N1CCc2ccccc21)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000071998478 211067967 /nfs/dbraw/zinc/06/79/67/211067967.db2.gz FDEFRUGQYGXHLF-UHFFFAOYSA-N 1 2 394.478 4.878 20 0 GJADLO Cn1cc[nH+]c1[C@H](NC(=O)c1cc(F)c(Cl)cc1Cl)c1ccccc1F ZINC000018237363 210219085 /nfs/dbraw/zinc/21/90/85/210219085.db2.gz NYAHWHKNNITHKC-MRXNPFEDSA-N 1 2 396.224 4.525 20 0 GJADLO CC[N@@H+]1CCc2nc3ccccc3c(C(=O)Nc3cc(Cl)ccc3C)c2C1 ZINC000015992306 210181120 /nfs/dbraw/zinc/18/11/20/210181120.db2.gz PREFADMWAYNJIH-UHFFFAOYSA-N 1 2 379.891 4.827 20 0 GJADLO CC[N@H+]1CCc2nc3ccccc3c(C(=O)Nc3cc(Cl)ccc3C)c2C1 ZINC000015992306 210181125 /nfs/dbraw/zinc/18/11/25/210181125.db2.gz PREFADMWAYNJIH-UHFFFAOYSA-N 1 2 379.891 4.827 20 0 GJADLO Cc1cc(C)c(NC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)c(C)[nH+]1 ZINC000097213832 205587248 /nfs/dbraw/zinc/58/72/48/205587248.db2.gz LOMKUHKGUIZMEE-UHFFFAOYSA-N 1 2 380.469 4.759 20 0 GJADLO Cc1c(C(=O)Nc2c(C)cc(C)[nH+]c2C)cnn1-c1cccc(C(F)(F)F)c1 ZINC000097214054 211361811 /nfs/dbraw/zinc/36/18/11/211361811.db2.gz UCZCATOUUAAMPS-UHFFFAOYSA-N 1 2 388.393 4.772 20 0 GJADLO Brc1csc(-c2noc(C[N@H+](Cc3ccccc3)C3CC3)n2)c1 ZINC000071996695 211067508 /nfs/dbraw/zinc/06/75/08/211067508.db2.gz BYYSKSZGUOGMHS-UHFFFAOYSA-N 1 2 390.306 4.725 20 0 GJADLO Brc1csc(-c2noc(C[N@@H+](Cc3ccccc3)C3CC3)n2)c1 ZINC000071996695 211067511 /nfs/dbraw/zinc/06/75/11/211067511.db2.gz BYYSKSZGUOGMHS-UHFFFAOYSA-N 1 2 390.306 4.725 20 0 GJADLO Cc1cc(C)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Br)c(C)[nH+]1 ZINC000097214133 208344504 /nfs/dbraw/zinc/34/45/04/208344504.db2.gz NPXVJGUFACTUKA-LBPRGKRZSA-N 1 2 397.700 4.829 20 0 GJADLO Cn1cc([C@H]([NH2+]Cc2csc(-c3ccc(F)cc3)n2)c2ccccc2)cn1 ZINC000359898274 212123216 /nfs/dbraw/zinc/12/32/16/212123216.db2.gz LAHKZEHQBHSSKA-HXUWFJFHSA-N 1 2 378.476 4.562 20 0 GJADLO Cc1cc(C)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Br)c(C)[nH+]1 ZINC000097214132 208344718 /nfs/dbraw/zinc/34/47/18/208344718.db2.gz NPXVJGUFACTUKA-GFCCVEGCSA-N 1 2 397.700 4.829 20 0 GJADLO Cc1c2cc(Cl)ccc2oc1C(=O)N[C@H](c1[nH+]ccn1C)c1ccc(F)cc1 ZINC000010656523 221106081 /nfs/dbraw/zinc/10/60/81/221106081.db2.gz BSOKWZDWJTYBMU-SFHVURJKSA-N 1 2 397.837 4.787 20 0 GJADLO O=C(Cc1cccc2cccnc21)Nc1cccc(-c2cn3c([nH+]2)CCCC3)c1 ZINC000053547172 222011365 /nfs/dbraw/zinc/01/13/65/222011365.db2.gz WHTBFURWXRTOEN-UHFFFAOYSA-N 1 2 382.467 4.616 20 0 GJADLO Cc1cccc(N2CCC[C@]3(C2)C[N@@H+](C(C)(C)c2ccnc(Cl)c2)CCO3)c1 ZINC001164775310 721305648 /nfs/dbraw/zinc/30/56/48/721305648.db2.gz VBJBVXPPUNRHMX-QHCPKHFHSA-N 1 2 399.966 4.650 20 0 GJADLO Cc1cccc(N2CCC[C@]3(C2)C[N@H+](C(C)(C)c2ccnc(Cl)c2)CCO3)c1 ZINC001164775310 721305651 /nfs/dbraw/zinc/30/56/51/721305651.db2.gz VBJBVXPPUNRHMX-QHCPKHFHSA-N 1 2 399.966 4.650 20 0 GJADLO CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2c(C)cc(C)[nH+]c2C)CC1=O ZINC000097213766 208343653 /nfs/dbraw/zinc/34/36/53/208343653.db2.gz IYHNBXHAOBXPPK-KSSFIOAISA-N 1 2 379.504 4.512 20 0 GJADLO CCCCCN(Cc1ccc(F)cc1)C(=O)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000071997876 222203419 /nfs/dbraw/zinc/20/34/19/222203419.db2.gz XIIJOSOJRVICEU-UHFFFAOYSA-N 1 2 379.479 4.903 20 0 GJADLO Cc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)s1 ZINC000021898607 207241941 /nfs/dbraw/zinc/24/19/41/207241941.db2.gz BYVMPVQLMOYBQY-UHFFFAOYSA-N 1 2 376.525 4.604 20 0 GJADLO Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)Nc3c(C)cc(C)[nH+]c3C)c12 ZINC000097214056 222441573 /nfs/dbraw/zinc/44/15/73/222441573.db2.gz LPTPLHXABWYBIB-UHFFFAOYSA-N 1 2 391.500 4.578 20 0 GJADLO CC[C@H](C)c1ccccc1N1C[C@H](C(=O)Nc2c(C)cc(C)[nH+]c2C)CC1=O ZINC000097213764 208342944 /nfs/dbraw/zinc/34/29/44/208342944.db2.gz IYHNBXHAOBXPPK-KBXCAEBGSA-N 1 2 379.504 4.512 20 0 GJADLO CC[N@@H+]1CCc2nc3ccccc3c(C(=O)Nc3cccc(Cl)c3C)c2C1 ZINC000014495289 221310775 /nfs/dbraw/zinc/31/07/75/221310775.db2.gz YENSXRFGABYFDE-UHFFFAOYSA-N 1 2 379.891 4.827 20 0 GJADLO CC[N@H+]1CCc2nc3ccccc3c(C(=O)Nc3cccc(Cl)c3C)c2C1 ZINC000014495289 221310779 /nfs/dbraw/zinc/31/07/79/221310779.db2.gz YENSXRFGABYFDE-UHFFFAOYSA-N 1 2 379.891 4.827 20 0 GJADLO Cn1cc[nH+]c1[C@@H](NC(=O)c1cc(F)c(Cl)cc1Cl)c1ccccc1F ZINC000018237362 207097343 /nfs/dbraw/zinc/09/73/43/207097343.db2.gz NYAHWHKNNITHKC-INIZCTEOSA-N 1 2 396.224 4.525 20 0 GJADLO Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000053617546 222011146 /nfs/dbraw/zinc/01/11/46/222011146.db2.gz PEPKVGZFVHVXQZ-UHFFFAOYSA-N 1 2 396.450 4.685 20 0 GJADLO FC(F)(F)c1cccc(N2CC[NH+](Cc3coc(-c4ccccc4)n3)CC2)c1 ZINC000072184589 209110791 /nfs/dbraw/zinc/11/07/91/209110791.db2.gz ZOJMYZXEPQIJPZ-UHFFFAOYSA-N 1 2 387.405 4.683 20 0 GJADLO Cc1ccc2[nH+]c(COc3ccc(C(=O)Nc4ccc(F)cc4)cc3)cn2c1 ZINC000010894987 221108540 /nfs/dbraw/zinc/10/85/40/221108540.db2.gz NGNUATQLIDVCGZ-UHFFFAOYSA-N 1 2 375.403 4.613 20 0 GJADLO CC[N@@H+]1CCc2nc3ccccc3c(C(=O)Nc3cccc(C(F)(F)F)c3)c2C1 ZINC000014430003 221310851 /nfs/dbraw/zinc/31/08/51/221310851.db2.gz XADQDKASHTTXGG-UHFFFAOYSA-N 1 2 399.416 4.884 20 0 GJADLO CC[N@H+]1CCc2nc3ccccc3c(C(=O)Nc3cccc(C(F)(F)F)c3)c2C1 ZINC000014430003 221310854 /nfs/dbraw/zinc/31/08/54/221310854.db2.gz XADQDKASHTTXGG-UHFFFAOYSA-N 1 2 399.416 4.884 20 0 GJADLO O=C(CSc1[nH+]cc2ccccn21)Nc1c(Cl)cccc1C(F)(F)F ZINC000026407301 207313613 /nfs/dbraw/zinc/31/36/13/207313613.db2.gz LPJSVKQKBFPVRB-UHFFFAOYSA-N 1 2 385.798 4.737 20 0 GJADLO Cc1cccc(N2CCC[C@@]3(C2)C[N@@H+](C(C)(C)c2ccnc(Cl)c2)CCO3)c1 ZINC001164775309 721305622 /nfs/dbraw/zinc/30/56/22/721305622.db2.gz VBJBVXPPUNRHMX-HSZRJFAPSA-N 1 2 399.966 4.650 20 0 GJADLO Cc1cccc(N2CCC[C@@]3(C2)C[N@H+](C(C)(C)c2ccnc(Cl)c2)CCO3)c1 ZINC001164775309 721305625 /nfs/dbraw/zinc/30/56/25/721305625.db2.gz VBJBVXPPUNRHMX-HSZRJFAPSA-N 1 2 399.966 4.650 20 0 GJADLO COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(Cn3cc[nH+]c3)cc2)cc1 ZINC000071996577 222202467 /nfs/dbraw/zinc/20/24/67/222202467.db2.gz WFEFELXDLRWCSO-QHCPKHFHSA-N 1 2 389.499 4.698 20 0 GJADLO Cc1cc(C)c(NC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)c(C)[nH+]1 ZINC000097214061 208344436 /nfs/dbraw/zinc/34/44/36/208344436.db2.gz OEQRZNKPCZTMMH-UHFFFAOYSA-N 1 2 389.484 4.568 20 0 GJADLO