smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([C@H](CNC(=O)C[C@H]2CCCCC(=O)N2)N2CCCC2)cc1 ZINC000328671486 1104530420 /nfs/dbraw/zinc/53/04/20/1104530420.db2.gz NKKRQOJLWIJISZ-MOPGFXCFSA-N 0 3 357.498 4.378 10 30 FIEEHN C=CCC[C@H](O)CN(Cc1ccc(F)cc1)Cc1ccc(OC)c(OC)c1 ZINC000036096023 518725207 /nfs/dbraw/zinc/72/52/07/518725207.db2.gz IRWVCLPQIHHDPQ-FQEVSTJZSA-N 0 3 373.468 4.172 10 30 FIEEHN CCc1cccc(CC)c1NC(=O)[C@@H](C)N[C@H]1CCC(=O)NC12CCC2 ZINC000328684754 1104537117 /nfs/dbraw/zinc/53/71/17/1104537117.db2.gz FFFQTSCFSAWRAM-PBHICJAKSA-N 0 3 357.498 4.419 10 30 FIEEHN O=C(N[C@@H]1CCC(=O)NC12CCC2)[C@H]1CCCN(Cc2cccc(F)c2)C1 ZINC000328722412 1104533887 /nfs/dbraw/zinc/53/38/87/1104533887.db2.gz XMJXMUKZNLIHEO-FUHWJXTLSA-N 0 3 373.472 4.036 10 30 FIEEHN CN1CCc2nc(SCc3ccco3)c(C#N)c(-c3ccccc3)c2C1 ZINC000040570075 205072674 /nfs/dbraw/zinc/07/26/74/205072674.db2.gz WFVOIQYHACQXTI-UHFFFAOYSA-N 0 3 361.470 4.493 10 30 FIEEHN C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1ccc(CSC)cn1 ZINC000072431981 571053596 /nfs/dbraw/zinc/05/35/96/571053596.db2.gz BQDATFXFFQEUIU-IBGZPJMESA-N 0 3 357.523 4.185 10 30 FIEEHN C=CCC[C@@H](O)CN(Cc1ccc(F)cc1)Cc1ccc(OC)c(OC)c1 ZINC000036096021 518717946 /nfs/dbraw/zinc/71/79/46/518717946.db2.gz IRWVCLPQIHHDPQ-HXUWFJFHSA-N 0 3 373.468 4.172 10 30 FIEEHN C[C@H](NC(=O)NC[C@H]1CCc2nccn2C1)c1ccc(Cl)c(Cl)c1 ZINC000329912318 1083694115 /nfs/dbraw/zinc/69/41/15/1083694115.db2.gz OGZSUNPKVXLYBO-NWDGAFQWSA-N 0 3 367.280 4.017 10 30 FIEEHN CC(=O)Nc1c[nH]nc1[C@@H]1CCCN(C[C@@H]2CCC3(CCCCC3)O2)C1 ZINC000329844082 1095290636 /nfs/dbraw/zinc/29/06/36/1095290636.db2.gz PQEGPXNBLFELOO-SJORKVTESA-N 0 3 360.502 4.079 10 30 FIEEHN O=C(CCN1CCCCC1)Nc1nnc(-c2ccccc2Cl)s1 ZINC000047155912 208372611 /nfs/dbraw/zinc/37/26/11/208372611.db2.gz YQRDXKPCZWHWCP-UHFFFAOYSA-N 0 3 350.875 4.323 10 30 FIEEHN COc1ccc(CN2CCC[C@@H](c3nccs3)C2)cc1OCCCC#N ZINC000092788914 1102532372 /nfs/dbraw/zinc/53/23/72/1102532372.db2.gz RLNZGNZYURXLHG-QGZVFWFLSA-N 0 3 371.506 4.214 10 30 FIEEHN C[C@H](N[C@H]1CCC(=O)NC12CCC2)C(=O)Nc1ccc(F)cc1Cl ZINC000328701986 1104539731 /nfs/dbraw/zinc/53/97/31/1104539731.db2.gz NPCODMLOYBBDMJ-HZMBPMFUSA-N 0 3 353.825 4.087 10 30 FIEEHN C[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCCN2[C@H](C(=O)NC2CC2)c2ccc(F)cc2)C1 ZINC000328789029 1104568054 /nfs/dbraw/zinc/56/80/54/1104568054.db2.gz KLGAFLIWQPYODW-NIJGLQITSA-N 0 3 374.500 4.247 10 30 FIEEHN CN1CCc2nc(SCc3ccccc3)c(C#N)c(-c3ccco3)c2C1 ZINC000040569922 208257477 /nfs/dbraw/zinc/25/74/77/208257477.db2.gz QQFHRSMPBXNCEB-UHFFFAOYSA-N 0 3 361.470 4.493 10 30 FIEEHN C[C@H](NC(=O)[C@@H]1CCCCN1C1CCCC1)c1ccc2c(c1)OCCO2 ZINC000330313259 568231728 /nfs/dbraw/zinc/23/17/28/568231728.db2.gz XBJTVGIICBNISH-YJBOKZPZSA-N 0 3 358.482 4.272 10 30 FIEEHN O=C(N[C@@H]1CCC(=O)NC12CCC2)[C@@H]1CCCN(Cc2cccc(F)c2)C1 ZINC000328722413 1104533116 /nfs/dbraw/zinc/53/31/16/1104533116.db2.gz XMJXMUKZNLIHEO-SJLPKXTDSA-N 0 3 373.472 4.036 10 30 FIEEHN C[C@H](NC(=O)CN[C@@H]1CCC(=O)N[C@@H]1C1CC1)c1ccc2c(c1)CCCC2 ZINC000328902741 1104582515 /nfs/dbraw/zinc/58/25/15/1104582515.db2.gz GYMQZTKWKJIDEM-BPSNYSSFSA-N 0 3 369.509 4.070 10 30 FIEEHN C[C@@H](N[C@@H]1CCC(=O)NC12CCC2)C(=O)Nc1ccc(F)cc1Cl ZINC000328701988 1104540161 /nfs/dbraw/zinc/54/01/61/1104540161.db2.gz NPCODMLOYBBDMJ-QMTHXVAHSA-N 0 3 353.825 4.087 10 30 FIEEHN C[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCCN2[C@@H](C(=O)NC2CC2)c2ccc(F)cc2)C1 ZINC000328789018 1104568234 /nfs/dbraw/zinc/56/82/34/1104568234.db2.gz KLGAFLIWQPYODW-ANXJSTTESA-N 0 3 374.500 4.247 10 30 FIEEHN C[C@H](NC(=O)[C@H]1CCCCN1C1CCCC1)c1ccc2c(c1)OCCO2 ZINC000330313256 568231713 /nfs/dbraw/zinc/23/17/13/568231713.db2.gz XBJTVGIICBNISH-MAUKXSAKSA-N 0 3 358.482 4.272 10 30 FIEEHN Cc1ccc([C@H](CNC(=O)C[C@@H]2CCCCC(=O)N2)N2CCCC2)cc1 ZINC000328671487 1104529910 /nfs/dbraw/zinc/52/99/10/1104529910.db2.gz NKKRQOJLWIJISZ-OALUTQOASA-N 0 3 357.498 4.378 10 30 FIEEHN C[C@@H](N[C@H]1CCC(=O)NC12CCC2)C(=O)Nc1ccc(F)cc1Cl ZINC000328701989 1104540526 /nfs/dbraw/zinc/54/05/26/1104540526.db2.gz NPCODMLOYBBDMJ-YGRLFVJLSA-N 0 3 353.825 4.087 10 30 FIEEHN CN(C)CC1(OC(=O)c2ccccc2)CCC(C#N)(c2cccs2)CC1 ZINC000225494506 571039587 /nfs/dbraw/zinc/03/95/87/571039587.db2.gz FNUJALRQDVZHGZ-UHFFFAOYSA-N 0 3 368.502 4.241 10 30 FIEEHN CC(=O)Nc1c[nH]nc1[C@H]1CCCN(C[C@H]2CCC3(CCCCC3)O2)C1 ZINC000329844079 1095289658 /nfs/dbraw/zinc/28/96/58/1095289658.db2.gz PQEGPXNBLFELOO-DLBZAZTESA-N 0 3 360.502 4.079 10 30 FIEEHN CC(=O)Nc1c[nH]nc1[C@@H]1CCCN(C[C@H]2CCC3(CCCCC3)O2)C1 ZINC000329844080 1095290397 /nfs/dbraw/zinc/29/03/97/1095290397.db2.gz PQEGPXNBLFELOO-IAGOWNOFSA-N 0 3 360.502 4.079 10 30 FIEEHN Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(Cl)c2)C1 ZINC000008623903 526276355 /nfs/dbraw/zinc/27/63/55/526276355.db2.gz MNAPDYFTWGRXFB-IEBWSBKVSA-N 0 3 354.885 4.269 10 30 FIEEHN CCc1cccc(CC)c1NC(=O)[C@@H](C)N[C@@H]1CCC(=O)NC12CCC2 ZINC000328684755 1104537602 /nfs/dbraw/zinc/53/76/02/1104537602.db2.gz FFFQTSCFSAWRAM-RHSMWYFYSA-N 0 3 357.498 4.419 10 30 FIEEHN C[C@@H](N[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2)[C@@H]1CCCO1 ZINC000329698303 1087201606 /nfs/dbraw/zinc/20/16/06/1087201606.db2.gz YTYOHWXOWWBKFE-WWGRRREGSA-N 0 3 361.511 4.022 10 30 FIEEHN CC(=O)Nc1c[nH]nc1[C@H]1CCCN(C[C@@H]2CCC3(CCCCC3)O2)C1 ZINC000329844081 1095290858 /nfs/dbraw/zinc/29/08/58/1095290858.db2.gz PQEGPXNBLFELOO-IRXDYDNUSA-N 0 3 360.502 4.079 10 30 FIEEHN C[C@H](N[C@@H]1CCC(=O)NC12CCC2)C(=O)Nc1ccc(F)cc1Cl ZINC000328701987 1104540480 /nfs/dbraw/zinc/54/04/80/1104540480.db2.gz NPCODMLOYBBDMJ-IINYFYTJSA-N 0 3 353.825 4.087 10 30 FIEEHN C=CCNCc1cc(Br)c(OCCC)c(Br)c1 ZINC000020926837 518950409 /nfs/dbraw/zinc/95/04/09/518950409.db2.gz KZXOSBCZSCMAIR-UHFFFAOYSA-N 0 3 363.093 4.276 10 30 FIEEHN C=CCOc1ccccc1CN(CC)Cc1cc2ccccc2n(C)c1=O ZINC000055054190 519067198 /nfs/dbraw/zinc/06/71/98/519067198.db2.gz TUTMEJIXBXQNPK-UHFFFAOYSA-N 0 3 362.473 4.125 10 30 FIEEHN CN(C)CCNc1cc(-c2ccc(F)cc2)c(C#N)c2nc3ccccc3n21 ZINC000072108616 221405957 /nfs/dbraw/zinc/40/59/57/221405957.db2.gz AFJHKIIBTSRTTA-UHFFFAOYSA-N 0 3 373.435 4.139 10 30 FIEEHN C=CCCC(=O)N1CCC([C@H]2CCN(Cc3ccc(Cl)cc3)C2)CC1 ZINC000012057341 210140682 /nfs/dbraw/zinc/14/06/82/210140682.db2.gz PEGKLGZYJUHEQT-IBGZPJMESA-N 0 3 360.929 4.367 10 30 FIEEHN C[C@H](N[C@@H](C)[C@H]1CCCO1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000329698302 1087201355 /nfs/dbraw/zinc/20/13/55/1087201355.db2.gz YTYOHWXOWWBKFE-HEHGZKQESA-N 0 3 361.511 4.022 10 30 FIEEHN CCc1cccc(CC)c1NC(=O)[C@H](C)N[C@@H]1CCC(=O)NC12CCC2 ZINC000328684756 1104537822 /nfs/dbraw/zinc/53/78/22/1104537822.db2.gz FFFQTSCFSAWRAM-WMLDXEAASA-N 0 3 357.498 4.419 10 30 FIEEHN C[C@H](N[C@@H](C)[C@@H]1CCCO1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000329698304 1087201739 /nfs/dbraw/zinc/20/17/39/1087201739.db2.gz YTYOHWXOWWBKFE-XEZPLFJOSA-N 0 3 361.511 4.022 10 30 FIEEHN CC1CCC(N2CCN(C(=O)Nc3ccc(C(C)(C)C#N)cc3)CC2)CC1 ZINC000115755511 1090262952 /nfs/dbraw/zinc/26/29/52/1090262952.db2.gz SNQXMIDJYPSEOM-UHFFFAOYSA-N 0 3 368.525 4.216 10 30 FIEEHN C=CCC[C@H](CN(C)Cc1cccnc1)Oc1ccc(CSC)cn1 ZINC000072431980 571053830 /nfs/dbraw/zinc/05/38/30/571053830.db2.gz BQDATFXFFQEUIU-LJQANCHMSA-N 0 3 357.523 4.185 10 30 FIEEHN C[C@H](NC(=O)NC[C@@H]1CCc2nccn2C1)c1ccc(Cl)c(Cl)c1 ZINC000329912319 1083694673 /nfs/dbraw/zinc/69/46/73/1083694673.db2.gz OGZSUNPKVXLYBO-RYUDHWBXSA-N 0 3 367.280 4.017 10 30 FIEEHN C[C@@H](N[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2)[C@H]1CCCO1 ZINC000329698301 1087201043 /nfs/dbraw/zinc/20/10/43/1087201043.db2.gz YTYOHWXOWWBKFE-DVOMOZLQSA-N 0 3 361.511 4.022 10 30 FIEEHN COc1ccc(CN2CCC[C@H](c3nccs3)C2)cc1OCCCC#N ZINC000092788913 1102532428 /nfs/dbraw/zinc/53/24/28/1102532428.db2.gz RLNZGNZYURXLHG-KRWDZBQOSA-N 0 3 371.506 4.214 10 30 FIEEHN CCc1cccc(CC)c1NC(=O)[C@H](C)N[C@H]1CCC(=O)NC12CCC2 ZINC000328684757 1104537282 /nfs/dbraw/zinc/53/72/82/1104537282.db2.gz FFFQTSCFSAWRAM-YOEHRIQHSA-N 0 3 357.498 4.419 10 30 FIEEHN C[C@H](NC(=O)CN[C@@H]1CCC(=O)N[C@H]1C1CC1)c1ccc2c(c1)CCCC2 ZINC000328902740 1104583160 /nfs/dbraw/zinc/58/31/60/1104583160.db2.gz GYMQZTKWKJIDEM-BANJIEJESA-N 0 3 369.509 4.070 10 30 FIEEHN Cc1ccc([C@H](CNC(=O)C[C@@H]2CCCCNC2=O)N2CCCC2)cc1 ZINC000328785766 1104568121 /nfs/dbraw/zinc/56/81/21/1104568121.db2.gz OJTFWZUXPHUMCA-OALUTQOASA-N 0 3 357.498 4.235 10 30 FIEEHN Cc1ccc([C@H](CNC(=O)C[C@H]2CCCCNC2=O)N2CCCC2)cc1 ZINC000328785764 1104567833 /nfs/dbraw/zinc/56/78/33/1104567833.db2.gz OJTFWZUXPHUMCA-MOPGFXCFSA-N 0 3 357.498 4.235 10 30 FIEEHN