smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCCOCCOc1ccccc1 ZINC000020228362 555719067 /nfs/dbraw/zinc/71/90/67/555719067.db2.gz QZZBTAOLCAOEIA-QGOAFFKASA-N -1 1 465.980 5.152 10 0 JKAEMM CSc1ccc(Nc2nc3cc(C(=O)[O-])ccc3n2Cc2ccccc2C(F)(F)F)cc1 ZINC000043074674 563166614 /nfs/dbraw/zinc/16/66/14/563166614.db2.gz ZXLCWBVSUWKBBU-UHFFFAOYSA-N -1 1 457.477 6.267 10 0 JKAEMM Cc1ccc(C(=O)CC(=CC(=C2SC(=S)[N-]C2=O)c2ccc(C)cc2)c2ccccc2)cc1 ZINC000033863661 569636608 /nfs/dbraw/zinc/63/66/08/569636608.db2.gz AXRZAHONIACUAZ-ODRMNHSDSA-N -1 1 469.631 7.359 10 0 JKAEMM CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)c1O ZINC000101151209 569784772 /nfs/dbraw/zinc/78/47/72/569784772.db2.gz WPROLIAXVJPKCX-XBPZWBIKSA-N -1 1 492.612 6.959 10 0 biogenic JKAEMM COc1cc(C=C2C(=O)[N-]C(=S)N2C=C(C#N)C(=O)c2ccc3ccccc3c2)cc(OC)c1OC ZINC000048547843 569846469 /nfs/dbraw/zinc/84/64/69/569846469.db2.gz VKDCNTBIOLEJRQ-NNDQNKQOSA-N -1 1 499.548 5.054 10 0 JKAEMM O=C(Nc1ccc(Br)cc1)c1ccc(C2=C([O-])[C@@H]3CC(Cl)=CC[C@@H]3C2=O)cc1 ZINC000253495792 570100129 /nfs/dbraw/zinc/10/01/29/570100129.db2.gz QXVMWUASYUSIHD-IPMKNSEASA-N -1 1 458.739 5.086 10 0 JKAEMM Cc1ccc(N2C[C@@H](c3nnc([N-]C(=O)c4sc5ccccc5c4Cl)s3)CC2=O)cc1C ZINC000020582092 555835197 /nfs/dbraw/zinc/83/51/97/555835197.db2.gz LARGYPGJVQVYNZ-AWEZNQCLSA-N -1 1 483.018 5.796 10 0 JKAEMM COc1ccc(Nc2nc3cc(C(=O)[O-])ccc3n2Cc2ccccc2C(F)(F)F)cc1F ZINC000043059113 563165566 /nfs/dbraw/zinc/16/55/66/563165566.db2.gz KSDBWRGNYBMBEZ-UHFFFAOYSA-N -1 1 459.399 5.693 10 0 in-vitro JKAEMM O=C(Nc1ccc(Br)cc1)c1ccc(C2=C([O-])[C@H]3CC(Cl)=CC[C@H]3C2=O)cc1 ZINC000058965559 569602291 /nfs/dbraw/zinc/60/22/91/569602291.db2.gz QXVMWUASYUSIHD-QYZOEREBSA-N -1 1 458.739 5.086 10 0 JKAEMM O=C([O-])C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1 ZINC000245240199 570057964 /nfs/dbraw/zinc/05/79/64/570057964.db2.gz NGEBYTLALFOQKI-HDJSIYSDSA-N -1 1 456.449 5.092 10 0 in-vitro JKAEMM CCn1c(CCc2ccccc2[N-]S(=O)(=O)c2ccc(NC(C)=O)c(Cl)c2)nc2ccccc21 ZINC000033275362 523184815 /nfs/dbraw/zinc/18/48/15/523184815.db2.gz YRIVGOUNVHWDNQ-UHFFFAOYSA-N -1 1 497.020 5.254 10 0 JKAEMM O=C1[N-]C(=S)SC1=Cc1cc(Br)ccc1OCCOCCOc1ccccc1 ZINC000020530003 555796074 /nfs/dbraw/zinc/79/60/74/555796074.db2.gz MGIXRCMHBUHITM-AQTBWJFISA-N -1 1 480.405 5.253 10 0 JKAEMM O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Br)cc(Cc2ccccc2)c1[O-] ZINC000048546742 569846411 /nfs/dbraw/zinc/84/64/11/569846411.db2.gz OFFJSEWHRVNNLX-UHFFFAOYSA-N -1 1 451.147 6.305 10 0 JKAEMM Cc1cc(Oc2ccc3nc(COc4ccc(C[C@H]5SC(=O)[N-]C5=O)cc4)[nH]c3c2)cc(C)c1N ZINC000096330711 130071462 /nfs/dbraw/zinc/07/14/62/130071462.db2.gz SNETWQBXQADBNS-JOCHJYFZSA-N -1 1 488.569 5.027 10 0 JKAEMM [O-]c1c(Oc2ccc(Cl)cc2Cl)c(Cl)cc(Cl)c1-c1cc(Cl)cc(Cl)c1O ZINC000013312540 562962042 /nfs/dbraw/zinc/96/20/42/562962042.db2.gz AHLSIYMTIQLHAO-UHFFFAOYSA-N -1 1 484.977 8.478 10 0 JKAEMM CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)c(CC=C(C)C)c([O-])cc3O2)cc(CC=C(C)C)c1O ZINC000014821548 563006373 /nfs/dbraw/zinc/00/63/73/563006373.db2.gz DEOQQHCFRLUMMX-SANMLTNESA-N -1 1 476.613 7.036 10 0 in-vivo JKAEMM CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)cc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)c1O ZINC000101151211 569784768 /nfs/dbraw/zinc/78/47/68/569784768.db2.gz WPROLIAXVJPKCX-TUDJENALSA-N -1 1 492.612 6.959 10 0 biogenic JKAEMM O=S(=O)([N-]c1ccc2c(c1)C(N1CCCCC1)=Nc1ccccc1O2)c1ccc(Cl)cc1 ZINC000101372753 569794646 /nfs/dbraw/zinc/79/46/46/569794646.db2.gz ZZSARVZYVVSHHC-UHFFFAOYSA-N -1 1 467.978 5.811 10 0 JKAEMM Cc1cc(Oc2ccc3nc(COc4ccc(C[C@@H]5SC(=O)[N-]C5=O)cc4)[nH]c3c2)cc(C)c1N ZINC000096330712 130071486 /nfs/dbraw/zinc/07/14/86/130071486.db2.gz SNETWQBXQADBNS-QFIPXVFZSA-N -1 1 488.569 5.027 10 0 JKAEMM CCOc1cccc(CNCc2ccc(C(=O)[O-])cc2)c1OCc1ccc(Cl)cc1Cl ZINC000013730103 555603204 /nfs/dbraw/zinc/60/32/04/555603204.db2.gz QWOXBOQVVWBIJX-UHFFFAOYSA-N -1 1 460.357 5.959 10 0 JKAEMM O=C([O-])c1ccc(CNCc2ccc(-c3ccc(Br)cc3Br)o2)cc1 ZINC000013730722 555603408 /nfs/dbraw/zinc/60/34/08/555603408.db2.gz IROWJPGCTBVSJV-UHFFFAOYSA-N -1 1 465.141 5.460 10 0 JKAEMM O=C([N-]n1c(=O)c2ccccc2nc1C1CCCCC1)c1cc(Br)ccc1Cl ZINC000027528065 556289906 /nfs/dbraw/zinc/28/99/06/556289906.db2.gz ATPQLKGWECMKRV-UHFFFAOYSA-N -1 1 460.759 5.244 10 0 JKAEMM CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc([O-])c(CC=C(C)C)c3O2)cc(CC=C(C)C)c1O ZINC000004097753 562932351 /nfs/dbraw/zinc/93/23/51/562932351.db2.gz IORSRBKNYXPSDO-NDEPHWFRSA-N -1 1 460.614 7.330 10 0 biogenic,in-vitro JKAEMM O=C(NC(=S)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000013981817 563005266 /nfs/dbraw/zinc/00/52/66/563005266.db2.gz VFFXUCXUGNMFGM-UHFFFAOYSA-N -1 1 487.606 5.281 10 0 JKAEMM O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(I)ccc1[O-] ZINC000038348149 563133970 /nfs/dbraw/zinc/13/39/70/563133970.db2.gz IDHKPQMGFBRISI-UHFFFAOYSA-N -1 1 475.126 5.287 10 0 JKAEMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000020394931 555787365 /nfs/dbraw/zinc/78/73/65/555787365.db2.gz HABYYQHIMIISHD-WQRHYEAKSA-N -1 1 494.432 5.861 10 0 JKAEMM Cc1ccc(N2C[C@H](c3nnc([N-]C(=O)c4sc5ccccc5c4Cl)s3)CC2=O)cc1C ZINC000020582096 555835181 /nfs/dbraw/zinc/83/51/81/555835181.db2.gz LARGYPGJVQVYNZ-CQSZACIVSA-N -1 1 483.018 5.796 10 0 JKAEMM COc1ccc(S(=O)(=O)[N-]c2cccc(-c3nc(CNC(=O)C4(C)CCCCC4)c(C)o3)c2)cc1 ZINC000012183132 555935684 /nfs/dbraw/zinc/93/56/84/555935684.db2.gz LPCMKRIZBQXNJO-UHFFFAOYSA-N -1 1 497.617 5.046 10 0 JKAEMM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000020175680 555681553 /nfs/dbraw/zinc/68/15/53/555681553.db2.gz ZRBGTOSDRAMIRT-ATVHPVEESA-N -1 1 480.405 5.635 10 0 JKAEMM Cc1ccc(OCCOCCOc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)cc1C ZINC000020394918 555787418 /nfs/dbraw/zinc/78/74/18/555787418.db2.gz MQUHFVUVOVMIKO-MOSHPQCFSA-N -1 1 464.008 5.760 10 0 JKAEMM CC(C)=CCc1cc([C@H]2CC(=O)c3c(O)c(CC=C(C)C)c([O-])cc3O2)cc(CC=C(C)C)c1O ZINC000014821550 563006369 /nfs/dbraw/zinc/00/63/69/563006369.db2.gz DEOQQHCFRLUMMX-AREMUKBSSA-N -1 1 476.613 7.036 10 0 in-vivo JKAEMM O=C(Nc1ccc(Br)cc1)c1ccc(C2=C([O-])[C@H]3CC(Cl)=CC[C@@H]3C2=O)cc1 ZINC000058965569 569602334 /nfs/dbraw/zinc/60/23/34/569602334.db2.gz QXVMWUASYUSIHD-FHWLQOOXSA-N -1 1 458.739 5.086 10 0 JKAEMM O=C(Nc1ccc(Br)cc1)c1ccc(C2=C([O-])[C@H]3CC(Cl)=CC[C@@H]3C2=O)cc1 ZINC000035974000 569739992 /nfs/dbraw/zinc/73/99/92/569739992.db2.gz QXVMWUASYUSIHD-GBESFXJTSA-N -1 1 458.739 5.086 10 0 JKAEMM O=C(Nc1ccc(Br)cc1)c1ccc(C2=C([O-])[C@@H]3CC(Cl)=CC[C@H]3C2=O)cc1 ZINC000253495791 570100091 /nfs/dbraw/zinc/10/00/91/570100091.db2.gz QXVMWUASYUSIHD-GUDVDZBRSA-N -1 1 458.739 5.086 10 0 JKAEMM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000020175713 555681599 /nfs/dbraw/zinc/68/15/99/555681599.db2.gz IQCLVWPHCFAJCZ-CXUHLZMHSA-N -1 1 484.824 6.409 10 0 JKAEMM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000020175699 555681660 /nfs/dbraw/zinc/68/16/60/555681660.db2.gz HTKKRWUDQTYWRP-UDWIEESQSA-N -1 1 455.988 6.800 10 0 JKAEMM COc1cc(Br)cc(CNCc2ccc(C(=O)[O-])cc2)c1OCc1ccccc1 ZINC000010475225 555718870 /nfs/dbraw/zinc/71/88/70/555718870.db2.gz KGGBNOQRJACDLM-UHFFFAOYSA-N -1 1 456.336 5.025 10 0 JKAEMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OC(=O)c1ccc(C)cc1 ZINC000020366773 555787457 /nfs/dbraw/zinc/78/74/57/555787457.db2.gz WRBFNWUUPIYXSE-DHDCSXOGSA-N -1 1 464.362 5.314 10 0 JKAEMM Cc1ccccc1OCCOCCOc1ccc(Br)cc1C=C1SC(=S)[N-]C1=O ZINC000020419043 555791092 /nfs/dbraw/zinc/79/10/92/555791092.db2.gz AHGDGTCEAJSBIL-UYRXBGFRSA-N -1 1 494.432 5.561 10 0 JKAEMM CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)c(CC=C(C)C)c([O-])c(CC=C(C)C)c3O2)ccc1O ZINC000014821555 563006365 /nfs/dbraw/zinc/00/63/65/563006365.db2.gz DZDSXIHHFCPPHL-SANMLTNESA-N -1 1 476.613 7.036 10 0 JKAEMM O=C(Nc1ccc(Br)cc1)c1ccc(C2=C([O-])[C@H]3CC(Cl)=CC[C@H]3C2=O)cc1 ZINC000058965555 569602338 /nfs/dbraw/zinc/60/23/38/569602338.db2.gz QXVMWUASYUSIHD-CEXWTWQISA-N -1 1 458.739 5.086 10 0 JKAEMM