smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCc1cc(C(=O)N[C@@](C)(C(=O)[O-])c2cccc(Br)c2)cc(OC)c1OC ZINC000776652413 939099655 /nfs/dbraw/zinc/09/96/55/939099655.db2.gz SJPGFLWURAOMOQ-OAQYLSRUSA-N -1 0 448.313 3.925 20 30 IHEDRM C=CCOc1cccc(NC(=O)N[C@@H](C(=O)[O-])c2ccc(OC)c(Br)c2)c1 ZINC000568586144 939368321 /nfs/dbraw/zinc/36/83/21/939368321.db2.gz LUOZFBVQPDSVLL-QGZVFWFLSA-N -1 0 435.274 3.970 20 30 IHEDRM C=CCc1cc(CNC(=O)N[C@H](C(=O)[O-])c2ccc(Cl)c(F)c2)cc(OC)c1OC ZINC000579668242 939764490 /nfs/dbraw/zinc/76/44/90/939764490.db2.gz NMANUWGGQFXCGI-SFHVURJKSA-N -1 0 436.867 3.850 20 30 IHEDRM C=CCOc1ccc(/C=C\C(=O)N[C@@H](C(=O)[O-])c2ccc(Br)cc2)cc1OC ZINC000766945276 939076155 /nfs/dbraw/zinc/07/61/55/939076155.db2.gz QXAXLQUMRSEVGC-OZVOWOKYSA-N -1 0 446.297 3.978 20 30 IHEDRM C#CCOc1ccc(NC(=O)N[C@H](C(=O)[O-])c2c(C)nn(-c3ccc(F)cc3)c2C)cc1 ZINC000797744384 939206522 /nfs/dbraw/zinc/20/65/22/939206522.db2.gz SPLBSOXIBNEYRT-NRFANRHFSA-N -1 0 436.443 3.588 20 30 IHEDRM C=CCc1ccc(OCC(=O)N[C@@H](C(=O)[O-])c2ccc(Br)cc2)c(OC)c1 ZINC000485216716 939223263 /nfs/dbraw/zinc/22/32/63/939223263.db2.gz IXVFCHILBIILKZ-LJQANCHMSA-N -1 0 434.286 3.507 20 30 IHEDRM C=CCOc1ccccc1CNC(=O)N[C@@H](C(=O)[O-])c1ccc(OC)c(Br)c1 ZINC000555844575 939303876 /nfs/dbraw/zinc/30/38/76/939303876.db2.gz FMVVMMRHCMPNHJ-GOSISDBHSA-N -1 0 449.301 3.648 20 30 IHEDRM C=CCCO[C@H](C)C(=O)N[C@@H](C(=O)[O-])c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C ZINC000237410877 939046361 /nfs/dbraw/zinc/04/63/61/939046361.db2.gz DMBWLWVUBWVTHY-RDTXWAMCSA-N -1 0 439.434 3.731 20 30 IHEDRM C=CCOc1ccccc1CNC(=O)N[C@](C)(C(=O)[O-])c1cccc(Br)c1 ZINC000797722703 939185120 /nfs/dbraw/zinc/18/51/20/939185120.db2.gz YGPVIGVKMJFKIF-FQEVSTJZSA-N -1 0 433.302 3.813 20 30 IHEDRM C=CCOc1ccc(/C=C/C(=O)N[C@H](C(=O)[O-])c2ccc(Br)cc2)cc1OC ZINC000766945275 939076144 /nfs/dbraw/zinc/07/61/44/939076144.db2.gz QXAXLQUMRSEVGC-KKSMZRNKSA-N -1 0 446.297 3.978 20 30 IHEDRM C=CCOc1ccc(/C=C\C(=O)N[C@H](C(=O)[O-])c2ccc(Br)cc2)cc1OC ZINC000766945274 939076158 /nfs/dbraw/zinc/07/61/58/939076158.db2.gz QXAXLQUMRSEVGC-ITJCZCKWSA-N -1 0 446.297 3.978 20 30 IHEDRM C=CCOc1ccccc1CNC(=O)N[C@H](C(=O)[O-])c1ccc(OC)c(Br)c1 ZINC000555844581 939303849 /nfs/dbraw/zinc/30/38/49/939303849.db2.gz FMVVMMRHCMPNHJ-SFHVURJKSA-N -1 0 449.301 3.648 20 30 IHEDRM C=CCOc1ccccc1CNC(=O)N[C@@](C)(C(=O)[O-])c1cccc(Br)c1 ZINC000797722705 939185194 /nfs/dbraw/zinc/18/51/94/939185194.db2.gz YGPVIGVKMJFKIF-HXUWFJFHSA-N -1 0 433.302 3.813 20 30 IHEDRM C=CCOc1ccc(C(=O)N[C@@](C)(C(=O)[O-])c2cccc(Br)c2)cc1OC ZINC000776649334 939093433 /nfs/dbraw/zinc/09/34/33/939093433.db2.gz GLZAVLDHLUBLGQ-HXUWFJFHSA-N -1 0 434.286 3.752 20 30 IHEDRM C#CCOc1cccc(NC(=O)N[C@H](C(=O)[O-])c2c(C)nn(-c3ccc(F)cc3)c2C)c1 ZINC000797743705 939205965 /nfs/dbraw/zinc/20/59/65/939205965.db2.gz MBEYGFGYISTCHO-NRFANRHFSA-N -1 0 436.443 3.588 20 30 IHEDRM C=CCc1ccc(OCC(=O)N[C@@](C)(C(=O)[O-])c2cccc(Br)c2)c(OC)c1 ZINC000776649878 939094992 /nfs/dbraw/zinc/09/49/92/939094992.db2.gz ZTYAXSMPAVSAHP-OAQYLSRUSA-N -1 0 448.313 3.681 20 30 IHEDRM C#CCOc1ccc(NC(=O)N[C@@H](C(=O)[O-])c2c(C)nn(-c3ccc(F)cc3)c2C)cc1 ZINC000797744386 939206359 /nfs/dbraw/zinc/20/63/59/939206359.db2.gz SPLBSOXIBNEYRT-OAQYLSRUSA-N -1 0 436.443 3.588 20 30 IHEDRM C=CCc1cc(C(=O)N[C@](C)(C(=O)[O-])c2cccc(Br)c2)cc(OC)c1OC ZINC000776652410 939099649 /nfs/dbraw/zinc/09/96/49/939099649.db2.gz SJPGFLWURAOMOQ-NRFANRHFSA-N -1 0 448.313 3.925 20 30 IHEDRM C=CCOc1cccc(NC(=O)N[C@H](C(=O)[O-])c2ccc(OC)c(Br)c2)c1 ZINC000568586143 939368634 /nfs/dbraw/zinc/36/86/34/939368634.db2.gz LUOZFBVQPDSVLL-KRWDZBQOSA-N -1 0 435.274 3.970 20 30 IHEDRM C=CCOc1ccc(C(=O)N[C@](C)(C(=O)[O-])c2cccc(Br)c2)cc1OC ZINC000776649333 939093246 /nfs/dbraw/zinc/09/32/46/939093246.db2.gz GLZAVLDHLUBLGQ-FQEVSTJZSA-N -1 0 434.286 3.752 20 30 IHEDRM C=CCc1ccc(OCC(=O)N[C@H](C(=O)[O-])c2ccc(Br)cc2)c(OC)c1 ZINC000485216714 939223351 /nfs/dbraw/zinc/22/33/51/939223351.db2.gz IXVFCHILBIILKZ-IBGZPJMESA-N -1 0 434.286 3.507 20 30 IHEDRM C=CCCO[C@H](C)C(=O)N[C@H](C(=O)[O-])c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C ZINC000237411704 939046469 /nfs/dbraw/zinc/04/64/69/939046469.db2.gz DMBWLWVUBWVTHY-KDOFPFPSSA-N -1 0 439.434 3.731 20 30 IHEDRM C=CCOc1ccc(/C=C/C(=O)N[C@@H](C(=O)[O-])c2ccc(Br)cc2)cc1OC ZINC000766945277 939076223 /nfs/dbraw/zinc/07/62/23/939076223.db2.gz QXAXLQUMRSEVGC-XGHQVWIYSA-N -1 0 446.297 3.978 20 30 IHEDRM C#CCCCCNC(=O)N[C@@H](C(=O)[O-])c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C ZINC000797723121 939185530 /nfs/dbraw/zinc/18/55/30/939185530.db2.gz ANCYOMGHDWLKGR-GOSISDBHSA-N -1 0 436.434 3.736 20 30 IHEDRM C#CCCCCNC(=O)N[C@H](C(=O)[O-])c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C ZINC000797723126 939185479 /nfs/dbraw/zinc/18/54/79/939185479.db2.gz ANCYOMGHDWLKGR-SFHVURJKSA-N -1 0 436.434 3.736 20 30 IHEDRM C=CCc1ccc(OCC(=O)N[C@](C)(C(=O)[O-])c2cccc(Br)c2)c(OC)c1 ZINC000776649877 939095022 /nfs/dbraw/zinc/09/50/22/939095022.db2.gz ZTYAXSMPAVSAHP-NRFANRHFSA-N -1 0 448.313 3.681 20 30 IHEDRM C=CCCO[C@@H](C)C(=O)N[C@@H](C(=O)[O-])c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C ZINC000237572563 939047009 /nfs/dbraw/zinc/04/70/09/939047009.db2.gz DMBWLWVUBWVTHY-KBXCAEBGSA-N -1 0 439.434 3.731 20 30 IHEDRM C=CCCO[C@@H](C)C(=O)N[C@H](C(=O)[O-])c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C ZINC000237573180 939047025 /nfs/dbraw/zinc/04/70/25/939047025.db2.gz DMBWLWVUBWVTHY-KSSFIOAISA-N -1 0 439.434 3.731 20 30 IHEDRM C=CCc1cc(CNC(=O)N[C@@H](C(=O)[O-])c2ccc(OC)c(Cl)c2)cc(OC)c1OC ZINC000570780330 939386300 /nfs/dbraw/zinc/38/63/00/939386300.db2.gz BDWIIJGTOCYQFE-LJQANCHMSA-N -1 0 448.903 3.719 20 30 IHEDRM C=CCc1cc(CNC(=O)N[C@@H](C(=O)[O-])c2ccc(Cl)c(F)c2)cc(OC)c1OC ZINC000579668241 939764507 /nfs/dbraw/zinc/76/45/07/939764507.db2.gz NMANUWGGQFXCGI-GOSISDBHSA-N -1 0 436.867 3.850 20 30 IHEDRM C=CCc1cc(C(=O)N[C@H](C(=O)[O-])c2ccc(Br)cc2)cc(OC)c1OC ZINC000766944804 939075901 /nfs/dbraw/zinc/07/59/01/939075901.db2.gz MKXAFFWCZNSGBT-KRWDZBQOSA-N -1 0 434.286 3.751 20 30 IHEDRM C=CCc1cc(CNC(=O)N[C@H](C(=O)[O-])c2ccc(OC)c(Cl)c2)cc(OC)c1OC ZINC000570780329 939386334 /nfs/dbraw/zinc/38/63/34/939386334.db2.gz BDWIIJGTOCYQFE-IBGZPJMESA-N -1 0 448.903 3.719 20 30 IHEDRM C#CCOc1cccc(NC(=O)N[C@@H](C(=O)[O-])c2c(C)nn(-c3ccc(F)cc3)c2C)c1 ZINC000797743707 939205877 /nfs/dbraw/zinc/20/58/77/939205877.db2.gz MBEYGFGYISTCHO-OAQYLSRUSA-N -1 0 436.443 3.588 20 30 IHEDRM C=CCc1cc(C(=O)N[C@@H](C(=O)[O-])c2ccc(Br)cc2)cc(OC)c1OC ZINC000766944806 939075963 /nfs/dbraw/zinc/07/59/63/939075963.db2.gz MKXAFFWCZNSGBT-QGZVFWFLSA-N -1 0 434.286 3.751 20 30 IHEDRM