smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(C)(C)C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(C(C)(C)C)c1 ZINC000001601730 569031045 /nfs/dbraw/zinc/03/10/45/569031045.db2.gz IVFAZLSPXWREKO-UHFFFAOYSA-N -1 0 421.515 5.537 40 5 HKBBRM O=S(=O)([O-])c1ccc2c(c1)c(-c1ccccc1)c1ccccc1c2-c1ccccc1 ZINC000001608212 557275896 /nfs/dbraw/zinc/27/58/96/557275896.db2.gz FMDKPWHXPJEUGJ-UHFFFAOYSA-N -1 0 410.494 6.574 40 5 HKBBRM COc1ccc(-c2cc(C(=O)[O-])c3cc4ccccc4cc3n2)cc1Br ZINC000001745565 557284335 /nfs/dbraw/zinc/28/43/35/557284335.db2.gz IZHJKSCRFGLQFJ-UHFFFAOYSA-N -1 0 408.251 5.524 40 5 HKBBRM CC(C)c1ccc([C@@H](CC(=O)C(C)(C)C)[C@H](C(=O)[O-])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001859442 569056585 /nfs/dbraw/zinc/05/65/85/569056585.db2.gz PYWQQDWIIBUAEF-IFMALSPDSA-N -1 0 411.498 5.676 40 5 HKBBRM CC(C)c1ccc([C@H](CC(=O)C(C)(C)C)[C@H](C(=O)[O-])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001859444 569056571 /nfs/dbraw/zinc/05/65/71/569056571.db2.gz PYWQQDWIIBUAEF-RBBKRZOGSA-N -1 0 411.498 5.676 40 5 HKBBRM CC(C)c1ccc([C@@H](CC(=O)C(C)(C)C)[C@@H](C(=O)[O-])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001859446 569056581 /nfs/dbraw/zinc/05/65/81/569056581.db2.gz PYWQQDWIIBUAEF-IRLDBZIGSA-N -1 0 411.498 5.676 40 5 HKBBRM CC(C)c1ccc([C@H](CC(=O)C(C)(C)C)[C@@H](C(=O)[O-])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001859448 569056555 /nfs/dbraw/zinc/05/65/55/569056555.db2.gz PYWQQDWIIBUAEF-UNMCSNQZSA-N -1 0 411.498 5.676 40 5 HKBBRM CCNc1ccc2c(c1)[o+]c1cc(N(CC)CC)ccc1c2-c1ccccc1C(=O)[O-] ZINC000003846903 557500464 /nfs/dbraw/zinc/50/04/64/557500464.db2.gz MFHNOOSLQRVHRZ-UHFFFAOYSA-O -1 0 415.513 5.147 40 5 HKBBRM O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005662940 560728977 /nfs/dbraw/zinc/72/89/77/560728977.db2.gz WVYIDHBYTNMLJO-UHFFFAOYSA-N -1 0 424.023 5.159 40 5 HKBBRM CCn1c2ccccc2c2c1cccc2-c1cc(C(=O)[O-])c2c(ccc3ccccc32)n1 ZINC000005797619 557675210 /nfs/dbraw/zinc/67/52/10/557675210.db2.gz CNMAKQPUEOALLL-UHFFFAOYSA-N -1 0 416.480 6.881 40 5 HKBBRM COc1ccc([N+](=O)[O-])cc1-c1[nH]c(-c2ccc(C(=O)[O-])cc2)nc1-c1ccccc1 ZINC000006282489 569037255 /nfs/dbraw/zinc/03/72/55/569037255.db2.gz UCBATIIDFLGOMQ-UHFFFAOYSA-N -1 0 415.405 5.026 40 5 HKBBRM CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)[O-])c-2cc1C ZINC000012405229 558398003 /nfs/dbraw/zinc/39/80/03/558398003.db2.gz ZTKQHJHANLVEBM-SLMZUGIISA-N -1 0 414.505 5.872 40 5 HKBBRM COc1ccc([N-]C(=S)Sc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])cc1 ZINC000016217144 569029924 /nfs/dbraw/zinc/02/99/24/569029924.db2.gz CBVRIAAFXJJCAV-UHFFFAOYSA-N -1 0 424.503 5.324 40 5 HKBBRM O=C(Nc1ccccc1)c1cc(Sc2ccc([N+](=O)[O-])cc2)c2ccccc2c1[O-] ZINC000016489735 569055572 /nfs/dbraw/zinc/05/55/72/569055572.db2.gz SGOIADBDWBYXGU-UHFFFAOYSA-N -1 0 416.458 5.857 40 5 HKBBRM O=C([O-])c1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000016492260 558794764 /nfs/dbraw/zinc/79/47/64/558794764.db2.gz MXXNRVXQHOFXPD-UHFFFAOYSA-N -1 0 418.430 5.766 40 5 HKBBRM O=C([O-])c1ccc(Cl)c(NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)c1 ZINC000020139591 568590255 /nfs/dbraw/zinc/59/02/55/568590255.db2.gz LUUXYDWDBOFBTA-UHFFFAOYSA-N -1 0 411.222 5.067 40 5 HKBBRM O=C([O-])c1cc(NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)ccc1Cl ZINC000020139595 526351056 /nfs/dbraw/zinc/35/10/56/526351056.db2.gz NVBJTYBKUZIBFC-UHFFFAOYSA-N -1 0 411.222 5.067 40 5 HKBBRM O=C([O-])c1ccc(NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)cc1Cl ZINC000020139611 568590176 /nfs/dbraw/zinc/59/01/76/568590176.db2.gz HUWPTKDNOKCNOZ-UHFFFAOYSA-N -1 0 411.222 5.067 40 5 HKBBRM O=C([O-])c1cc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(Cl)cc1Cl ZINC000020140427 568590173 /nfs/dbraw/zinc/59/01/73/568590173.db2.gz XPWVBQOHDGPILU-UHFFFAOYSA-N -1 0 421.192 5.112 40 5 HKBBRM O=C([O-])c1cc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(Cl)cc1Cl ZINC000020140488 568590265 /nfs/dbraw/zinc/59/02/65/568590265.db2.gz SEWAXWXSORLULH-UHFFFAOYSA-N -1 0 421.192 5.112 40 5 HKBBRM O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(Oc3ccc(O)cc3)ccc21 ZINC000022309211 558477512 /nfs/dbraw/zinc/47/75/12/558477512.db2.gz PJVNNUVJKCWFRU-UHFFFAOYSA-N -1 0 424.408 5.761 40 5 in-vitro HKBBRM O=C([O-])c1ccc(CSc2ncnc3c4cc5ccccc5nc4sc32)cc1 ZINC000035314706 569031257 /nfs/dbraw/zinc/03/12/57/569031257.db2.gz MNDYQLKTCZKNLU-UHFFFAOYSA-N -1 0 403.488 5.383 40 5 HKBBRM Cc1cc(C)c2c(n1)sc1c2nc(-c2ccccc2C(=O)[O-])n2c3ccccc3nc12 ZINC000035326199 569027793 /nfs/dbraw/zinc/02/77/93/569027793.db2.gz RJGGPDBDVRHBBV-UHFFFAOYSA-N -1 0 424.485 5.627 40 5 HKBBRM COc1cc2sc([N-]c3nc4cc(-c5ccccc5)ccc4o3)nc2c([N+](=O)[O-])c1 ZINC000057352606 568827343 /nfs/dbraw/zinc/82/73/43/568827343.db2.gz NNNQOXPEESGCNO-UHFFFAOYSA-N -1 0 418.434 5.765 40 5 HKBBRM Cc1cc2sc([N-]c3nc4cc(-c5ccccc5)ccc4o3)nc2c([N+](=O)[O-])c1 ZINC000057352608 568827287 /nfs/dbraw/zinc/82/72/87/568827287.db2.gz WRUWMDCOPAKZGT-UHFFFAOYSA-N -1 0 402.435 6.065 40 5 HKBBRM COc1cc([N+](=O)[O-])cc2sc([N-]c3nc4cc(-c5ccccc5)ccc4o3)nc21 ZINC000057352688 568827296 /nfs/dbraw/zinc/82/72/96/568827296.db2.gz PQVIPBBNKVLDFT-UHFFFAOYSA-N -1 0 418.434 5.765 40 5 HKBBRM Cc1cc([N+](=O)[O-])cc2sc([N-]c3nc4cc(-c5ccccc5)ccc4o3)nc21 ZINC000057352717 568827290 /nfs/dbraw/zinc/82/72/90/568827290.db2.gz RHLLCGDYJNHEQM-UHFFFAOYSA-N -1 0 402.435 6.065 40 5 HKBBRM O=C([O-])/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Sc1nc2ccccc2o1 ZINC000211499958 568886129 /nfs/dbraw/zinc/88/61/29/568886129.db2.gz OBTRDXRNANCQTK-WQRHYEAKSA-N -1 0 408.391 5.214 40 5 HKBBRM O=C([O-])/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)Sc1nc2ccccc2o1 ZINC000211500594 568886081 /nfs/dbraw/zinc/88/60/81/568886081.db2.gz SBZLJMPZNPBCNF-WQRHYEAKSA-N -1 0 408.391 5.214 40 5 HKBBRM Cc1c(C(=O)[O-])c2ccccc2n1C(=O)c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000226767448 568823515 /nfs/dbraw/zinc/82/35/15/568823515.db2.gz GFWDYICARWCOFW-UHFFFAOYSA-N -1 0 424.796 5.158 40 5 HKBBRM Cc1c(C(=O)[O-])c2ccccc2n1C(=O)c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000226768867 568823514 /nfs/dbraw/zinc/82/35/14/568823514.db2.gz PPWHSBMGBYFRKA-UHFFFAOYSA-N -1 0 424.796 5.158 40 5 HKBBRM CCN=c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N(CC)CC)cc3oc-2c1 ZINC000367758884 569387266 /nfs/dbraw/zinc/38/72/66/569387266.db2.gz MFHNOOSLQRVHRZ-UHFFFAOYSA-N -1 0 414.505 5.670 40 5 HKBBRM O=C([O-])c1cccc(NCc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)c1 ZINC000408604574 559221017 /nfs/dbraw/zinc/22/10/17/559221017.db2.gz DXMWSNYQQCOJDS-UHFFFAOYSA-N -1 0 412.829 5.138 40 5 HKBBRM O=C([O-])c1cccc(NCc2cc(Cl)ccc2OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000408609225 558540261 /nfs/dbraw/zinc/54/02/61/558540261.db2.gz MLBPMOOCFQDYJO-UHFFFAOYSA-N -1 0 412.829 5.138 40 5 HKBBRM Cc1ccc(-c2ccc(/C=C(\Sc3nc4ccccc4o3)C(=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000408632072 558542712 /nfs/dbraw/zinc/54/27/12/558542712.db2.gz DBRYCACMMSRACG-ODLFYWEKSA-N -1 0 422.418 5.522 40 5 HKBBRM Cc1ccc(-c2ccc(/C=C(\Sc3nc4ccccc4o3)C(=O)[O-])o2)cc1[N+](=O)[O-] ZINC000408633252 558547526 /nfs/dbraw/zinc/54/75/26/558547526.db2.gz JKQGPIRYPBQYRB-ODLFYWEKSA-N -1 0 422.418 5.522 40 5 HKBBRM Cc1c(-c2ccc(/C=C(\Sc3nc4ccccc4[nH]3)C(=O)[O-])o2)cccc1[N+](=O)[O-] ZINC000408633597 558547689 /nfs/dbraw/zinc/54/76/89/558547689.db2.gz KSBIDCOITSOFGX-ODLFYWEKSA-N -1 0 421.434 5.257 40 5 HKBBRM Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])o1 ZINC000408633618 558547910 /nfs/dbraw/zinc/54/79/10/558547910.db2.gz KXGHSRMQZCRULF-ODLFYWEKSA-N -1 0 421.434 5.257 40 5 HKBBRM Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])o1 ZINC000408633841 558547936 /nfs/dbraw/zinc/54/79/36/558547936.db2.gz MJJNQMBZGQDQPY-ODLFYWEKSA-N -1 0 422.418 5.522 40 5 HKBBRM Cc1ccc(-c2ccc(/C=C(\Sc3nc4ccccc4[nH]3)C(=O)[O-])o2)cc1[N+](=O)[O-] ZINC000408633859 558547857 /nfs/dbraw/zinc/54/78/57/558547857.db2.gz MOBNRAOXOIFTDP-ODLFYWEKSA-N -1 0 421.434 5.257 40 5 HKBBRM Cc1c(-c2ccc(/C=C(\Sc3nc4ccccc4o3)C(=O)[O-])o2)cccc1[N+](=O)[O-] ZINC000408634647 558545184 /nfs/dbraw/zinc/54/51/84/558545184.db2.gz TWPVGETZOQOZPM-ODLFYWEKSA-N -1 0 422.418 5.522 40 5 HKBBRM Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])o1 ZINC000408634788 558545158 /nfs/dbraw/zinc/54/51/58/558545158.db2.gz UOTNPVDFIVSWOL-ODLFYWEKSA-N -1 0 421.434 5.257 40 5 HKBBRM Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])o1 ZINC000408635020 558545471 /nfs/dbraw/zinc/54/54/71/558545471.db2.gz WQKLZKXHZIQXPB-ODLFYWEKSA-N -1 0 422.418 5.522 40 5 HKBBRM Cc1ccc(-c2ccc(/C=C(\Sc3nc4ccccc4[nH]3)C(=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000408635025 559222611 /nfs/dbraw/zinc/22/26/11/559222611.db2.gz WSVAKLYASMTKRB-ODLFYWEKSA-N -1 0 421.434 5.257 40 5 HKBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc(Cl)ccc1Oc1ccccc1 ZINC000408706273 559225181 /nfs/dbraw/zinc/22/51/81/559225181.db2.gz YZLGOFAACXUEFD-UHFFFAOYSA-N -1 0 418.858 5.150 40 5 HKBBRM Cc1ccc2nc(-c3ccc(Nc4ccc([N+](=O)[O-])cc4C(=O)[O-])cc3)sc2c1 ZINC000408712744 558585393 /nfs/dbraw/zinc/58/53/93/558585393.db2.gz MWFOCBGMGGBURQ-UHFFFAOYSA-N -1 0 405.435 5.622 40 5 HKBBRM O=C([O-])c1cccc2c1N[C@H](c1cc([N+](=O)[O-])ccc1Cl)[C@H]1Cc3ccccc3[C@H]21 ZINC000408993462 559235966 /nfs/dbraw/zinc/23/59/66/559235966.db2.gz DEXLCALDBKXAFA-CZTZKLFOSA-N -1 0 420.852 5.417 40 5 HKBBRM O=C([O-])c1cccc2c1N[C@H](c1cc([N+](=O)[O-])ccc1Cl)[C@@H]1Cc3ccccc3[C@@H]21 ZINC000408993463 558852587 /nfs/dbraw/zinc/85/25/87/558852587.db2.gz DEXLCALDBKXAFA-KAGYGMCKSA-N -1 0 420.852 5.417 40 5 HKBBRM O=C([O-])c1cccc2c1N[C@H](c1cc([N+](=O)[O-])ccc1Cl)[C@H]1Cc3ccccc3[C@@H]21 ZINC000408993464 560663052 /nfs/dbraw/zinc/66/30/52/560663052.db2.gz DEXLCALDBKXAFA-RCZSKKKRSA-N -1 0 420.852 5.417 40 5 HKBBRM O=C([O-])c1cccc2c1N[C@H](c1cc([N+](=O)[O-])ccc1Cl)[C@@H]1Cc3ccccc3[C@H]21 ZINC000408993465 558852585 /nfs/dbraw/zinc/85/25/85/558852585.db2.gz DEXLCALDBKXAFA-SYYKKAFVSA-N -1 0 420.852 5.417 40 5 HKBBRM O=c1[nH]c(-c2ccc(Br)c([N+](=O)[O-])c2)nc2sc3c(c21)CCCCC3 ZINC000408994054 558852707 /nfs/dbraw/zinc/85/27/07/558852707.db2.gz YEHJKIUUMPRYNK-UHFFFAOYSA-N -1 0 420.288 5.004 40 5 HKBBRM Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1[N+](=O)[O-] ZINC000409254510 560703104 /nfs/dbraw/zinc/70/31/04/560703104.db2.gz DXUCFOKTJBNZRT-UHFFFAOYSA-N -1 0 418.858 5.150 40 5 HKBBRM O=C([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1cc([N+](=O)[O-])ccc1Cl)N2 ZINC000409337285 559062064 /nfs/dbraw/zinc/06/20/64/559062064.db2.gz TUSXZTCDJYJYBO-COPCDDAFSA-N -1 0 420.852 5.417 40 5 HKBBRM O=C([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@@H]1[C@H](c1cc([N+](=O)[O-])ccc1Cl)N2 ZINC000409337290 560712466 /nfs/dbraw/zinc/71/24/66/560712466.db2.gz TUSXZTCDJYJYBO-NYVOZVTQSA-N -1 0 420.852 5.417 40 5 HKBBRM