smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1nc(CSCc2c(Cl)cccc2Cl)[n-]c2ccsc21 ZINC000046806602 205138278 /nfs/dbraw/zinc/13/82/78/205138278.db2.gz LJCQNWGLIFORFA-UHFFFAOYSA-N -1 0 357.287 4.725 20 0 FJADRM O=c1nc(CSc2ccc(-c3ccccc3)cc2)[n-]c2ccsc21 ZINC000071962602 221390288 /nfs/dbraw/zinc/39/02/88/221390288.db2.gz SWHQTDQHOPUCEA-UHFFFAOYSA-N -1 0 350.468 4.944 20 0 FJADRM O=C([O-])CC1(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CCCC1 ZINC000198488514 567997512 /nfs/dbraw/zinc/99/75/12/567997512.db2.gz FNLDSTXXVHURIQ-UHFFFAOYSA-N -1 0 363.763 4.723 20 0 FJADRM CC(C)c1c(C(=O)Nc2cccc(Cl)c2[O-])cnn1-c1ccc(F)cc1 ZINC000604266602 568241337 /nfs/dbraw/zinc/24/13/37/568241337.db2.gz DEBLNZPGVIAGMO-UHFFFAOYSA-N -1 0 373.815 4.746 20 0 FJADRM CC(C)(CC(=O)Nc1cc(Cl)ccc1Sc1ccccc1)C(=O)[O-] ZINC000604413569 568278409 /nfs/dbraw/zinc/27/84/09/568278409.db2.gz NAMQGAKTYWVGPK-UHFFFAOYSA-N -1 0 363.866 4.931 20 0 FJADRM Cc1c(Cl)cc(NC(=O)c2cc(F)c(F)c([O-])c2F)cc1Cl ZINC000647743277 568308136 /nfs/dbraw/zinc/30/81/36/568308136.db2.gz KXCFBHQZULBCAU-UHFFFAOYSA-N -1 0 350.123 4.677 20 0 FJADRM CCN(C(=O)N=c1nc(C(C)(C)C)[n-]s1)[C@H](C)c1cc2ccccc2o1 ZINC000604801224 568370887 /nfs/dbraw/zinc/37/08/87/568370887.db2.gz RGTWJYPFLGUZOP-GFCCVEGCSA-N -1 0 372.494 4.619 20 0 FJADRM Cc1ccc(N=c2[n-]nc(S[C@H](C)c3ccncc3)s2)cc1Cl ZINC000605076907 568554830 /nfs/dbraw/zinc/55/48/30/568554830.db2.gz LSITWYLDYDASHM-LLVKDONJSA-N -1 0 362.911 4.914 20 0 FJADRM CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(C)cc2C)C1 ZINC000006429670 210088982 /nfs/dbraw/zinc/08/89/82/210088982.db2.gz SCZOXLIOIKPMJQ-LDADJPATSA-N -1 0 372.468 4.926 20 0 FJADRM CC(=O)c1ccc([N-]S(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)cc1 ZINC000007052399 204288039 /nfs/dbraw/zinc/28/80/39/204288039.db2.gz JPQKYHPHPUUMTM-UHFFFAOYSA-N -1 0 372.273 4.614 20 0 FJADRM Cc1c(-c2ccccc2)sc2[nH]c(-c3ccc([O-])c(Cl)c3)nc(=O)c12 ZINC000115515684 206097067 /nfs/dbraw/zinc/09/70/67/206097067.db2.gz SYRJOSXFWMDPKP-UHFFFAOYSA-N -1 0 368.845 4.986 20 0 FJADRM CC(C)c1ccccc1[N-]S(=O)(=O)c1ccccc1OC(F)(F)F ZINC000105549980 222371230 /nfs/dbraw/zinc/37/12/30/222371230.db2.gz VQDIHYLTJUIDEN-UHFFFAOYSA-N -1 0 359.369 4.509 20 0 FJADRM CC[C@@H](C)c1ccc([C@@H](NC(=O)CC(C)(C)C(=O)[O-])c2cccs2)cc1 ZINC000604413538 568278400 /nfs/dbraw/zinc/27/84/00/568278400.db2.gz JCIGHPXHJVDOQJ-AUUYWEPGSA-N -1 0 373.518 4.968 20 0 FJADRM O=C([O-])C1(CNC(=O)c2sc3cc(Cl)ccc3c2Cl)CCCC1 ZINC000321747057 568307588 /nfs/dbraw/zinc/30/75/88/568307588.db2.gz LIKMMKWKJHBVSV-UHFFFAOYSA-N -1 0 372.273 4.583 20 0 FJADRM O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc([O-])c(Cl)c1 ZINC000314185445 568332155 /nfs/dbraw/zinc/33/21/55/568332155.db2.gz XTCQVOZQHQFGEX-UHFFFAOYSA-N -1 0 350.123 4.970 20 0 FJADRM Cc1cc(OCc2ccccc2)ccc1[N-]S(=O)(=O)c1ccccc1F ZINC000604972254 568464801 /nfs/dbraw/zinc/46/48/01/568464801.db2.gz JHFWQGDUOPAYFU-UHFFFAOYSA-N -1 0 371.433 4.514 20 0 FJADRM O=C(Nc1ccc(NC(=O)c2cc(Cl)ccc2[O-])cc1)c1cccs1 ZINC000109906902 222475232 /nfs/dbraw/zinc/47/52/32/222475232.db2.gz ROLPBKJIMHZNAS-UHFFFAOYSA-N -1 0 372.833 4.612 20 0 FJADRM O=c1nc(CSCc2ccc(Br)cc2)[n-]c2ccsc21 ZINC000603770791 568162092 /nfs/dbraw/zinc/16/20/92/568162092.db2.gz MVSXCZICDUVMOR-UHFFFAOYSA-N -1 0 367.293 4.593 20 0 FJADRM O=C(Nc1cccc(Cl)c1[O-])C1c2ccccc2Oc2ccccc21 ZINC000604266617 568241283 /nfs/dbraw/zinc/24/12/83/568241283.db2.gz WZFWUFPMODWFPT-UHFFFAOYSA-N -1 0 351.789 4.922 20 0 FJADRM CC(=O)c1ccc(-c2ccc(C(=O)Nc3cccc(Cl)c3[O-])o2)cc1 ZINC000604266655 568241330 /nfs/dbraw/zinc/24/13/30/568241330.db2.gz ZNZSSDGCCICENB-UHFFFAOYSA-N -1 0 355.777 4.761 20 0 FJADRM Cc1nc(-c2cccs2)sc1C(=O)Nc1cccc(Cl)c1[O-] ZINC000604267358 568241498 /nfs/dbraw/zinc/24/14/98/568241498.db2.gz OKDJLPFSXHZNRJ-UHFFFAOYSA-N -1 0 350.852 4.791 20 0 FJADRM Cc1cc(OCc2ccccc2)ccc1NC(=O)CC1(C(=O)[O-])CCCC1 ZINC000605007555 568520793 /nfs/dbraw/zinc/52/07/93/568520793.db2.gz CJWUFUMCNDNHSB-UHFFFAOYSA-N -1 0 367.445 4.548 20 0 FJADRM Cc1ccc(N=c2[n-]nc(S[C@@H](C)c3ccncc3)s2)cc1Cl ZINC000605076908 568554806 /nfs/dbraw/zinc/55/48/06/568554806.db2.gz LSITWYLDYDASHM-NSHDSACASA-N -1 0 362.911 4.914 20 0 FJADRM C[C@H](NC(=O)CC1(CC(=O)[O-])CCCC1)c1cccc(Cl)c1Cl ZINC000605165029 568593414 /nfs/dbraw/zinc/59/34/14/568593414.db2.gz DXLBJAHHLUWWOX-NSHDSACASA-N -1 0 358.265 4.596 20 0 FJADRM O=C([O-])[C@@H](CC(=O)Nc1ccc(OC2CCCCC2)cc1)c1ccccc1 ZINC000606149658 568685880 /nfs/dbraw/zinc/68/58/80/568685880.db2.gz QJOCIOQWEHZRJI-FQEVSTJZSA-N -1 0 367.445 4.595 20 0 FJADRM CCC(CC)(CC(=O)Nc1ccc(C(F)(F)F)cc1Cl)C(=O)[O-] ZINC000011263812 206283180 /nfs/dbraw/zinc/28/31/80/206283180.db2.gz URRLRZFDGLKCMU-UHFFFAOYSA-N -1 0 351.752 4.578 20 0 FJADRM CSc1ccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000014871295 211102530 /nfs/dbraw/zinc/10/25/30/211102530.db2.gz ZWHMBPZWCFABKK-UHFFFAOYSA-N -1 0 354.305 4.578 20 0 FJADRM Cc1c(COc2ccccc2)cccc1NC(=O)c1cc(F)c([O-])c(F)c1 ZINC000186845854 567991701 /nfs/dbraw/zinc/99/17/01/567991701.db2.gz SBGYYZJUAOSWNE-UHFFFAOYSA-N -1 0 369.367 4.810 20 0 FJADRM O=c1nc(CSCc2ccco2)[n-]c2cc(-c3ccc(F)cc3)sc21 ZINC000603451861 568099604 /nfs/dbraw/zinc/09/96/04/568099604.db2.gz KGSPYFFJYGNHRQ-UHFFFAOYSA-N -1 0 372.446 4.817 20 0 FJADRM O=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1cccc(Cl)c1[O-] ZINC000604266436 568236867 /nfs/dbraw/zinc/23/68/67/568236867.db2.gz JIOHFTFDWKJTDJ-UHFFFAOYSA-N -1 0 357.837 4.526 20 0 FJADRM Cc1cc(C)c(C(=O)CCCC(=O)Nc2cccc(Cl)c2[O-])c(C)c1 ZINC000604266309 568238603 /nfs/dbraw/zinc/23/86/03/568238603.db2.gz AFEYDCRBJXPRLV-UHFFFAOYSA-N -1 0 359.853 4.963 20 0 FJADRM C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1cccc(Cl)c1[O-] ZINC000604266625 568241312 /nfs/dbraw/zinc/24/13/12/568241312.db2.gz XMGFCEFNNLQCOE-QMMMGPOBSA-N -1 0 360.624 4.758 20 0 FJADRM COc1ccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc1Cl ZINC000020627270 568244835 /nfs/dbraw/zinc/24/48/35/568244835.db2.gz WABBGVKFXRSLDW-UHFFFAOYSA-N -1 0 372.682 4.518 20 0 FJADRM CCSc1ccc(Cl)cc1NC(=O)c1cnc2onc(CC)c2c1 ZINC000303296524 568265172 /nfs/dbraw/zinc/26/51/72/568265172.db2.gz YAJFZWUUYPCCIL-UHFFFAOYSA-N -1 0 361.854 4.803 20 0 FJADRM O=C([O-])CC1(CC(=O)Nc2ccc(OC3CCCCC3)cc2)CCCC1 ZINC000604773465 568363717 /nfs/dbraw/zinc/36/37/17/568363717.db2.gz OVOUJLISSNNMNF-UHFFFAOYSA-N -1 0 359.466 4.762 20 0 FJADRM CCCCN(C(=O)N=c1nc(C(C)(C)C)[n-]s1)[C@H](C)c1ccc(C)o1 ZINC000604801077 568370800 /nfs/dbraw/zinc/37/08/00/568370800.db2.gz XYOLZBLUOXKKQW-CYBMUJFWSA-N -1 0 364.515 4.554 20 0 FJADRM Cc1c(Cl)cccc1N=c1[n-]nc(S[C@@H](C)c2ccncc2)s1 ZINC000605076978 568554780 /nfs/dbraw/zinc/55/47/80/568554780.db2.gz QJEHZNKPXNCJMO-NSHDSACASA-N -1 0 362.911 4.914 20 0 FJADRM O=C([O-])[C@H](CC(=O)Nc1ccc(OC2CCCCC2)cc1)c1ccccc1 ZINC000606149667 568685864 /nfs/dbraw/zinc/68/58/64/568685864.db2.gz QJOCIOQWEHZRJI-HXUWFJFHSA-N -1 0 367.445 4.595 20 0 FJADRM CC[C@@H](Sc1n[n-]c(=NCc2ccco2)s1)c1ccc(F)cc1F ZINC000606151758 568688043 /nfs/dbraw/zinc/68/80/43/568688043.db2.gz OTMRJGPTQACYBN-CQSZACIVSA-N -1 0 367.446 4.687 20 0 FJADRM O=S(=O)([N-]c1ccc(Cl)cc1C(F)(F)F)c1ccccc1Cl ZINC000007405733 210095043 /nfs/dbraw/zinc/09/50/43/210095043.db2.gz XPUSCYUJTLEEOI-UHFFFAOYSA-N -1 0 370.179 4.813 20 0 FJADRM COc1cc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)cc(OC)c1 ZINC000006429769 210088070 /nfs/dbraw/zinc/08/80/70/210088070.db2.gz LSGREDUYRXZXEE-NTEUORMPSA-N -1 0 369.442 4.719 20 0 FJADRM O=C([O-])c1cccc(-c2nc(-c3sccc3Br)cs2)c1 ZINC000048640409 205165834 /nfs/dbraw/zinc/16/58/34/205165834.db2.gz BHZQQJIUHVNFCD-UHFFFAOYSA-N -1 0 366.261 4.999 20 0 FJADRM Cc1nc(-c2cccs2)c(Cc2nc(-c3ccc(O)cc3)no2)s1 ZINC000603631375 568127978 /nfs/dbraw/zinc/12/79/78/568127978.db2.gz OLCKJSOJZOWFHH-UHFFFAOYSA-N -1 0 355.444 4.526 20 0 FJADRM CCOc1ccc(-c2nc(C(=O)Nc3cccc(Cl)c3[O-])cs2)cc1 ZINC000604266375 568238953 /nfs/dbraw/zinc/23/89/53/568238953.db2.gz DWYNWQVYYBYSJG-UHFFFAOYSA-N -1 0 374.849 4.820 20 0 FJADRM Cc1ccc2cccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2n1 ZINC000303165284 568254652 /nfs/dbraw/zinc/25/46/52/568254652.db2.gz IHEOAJDISSXHFJ-UHFFFAOYSA-N -1 0 367.257 4.651 20 0 FJADRM CC[C@@H](C)c1ccc([C@H](NC(=O)CC(C)(C)C(=O)[O-])c2cccs2)cc1 ZINC000604413540 568278421 /nfs/dbraw/zinc/27/84/21/568278421.db2.gz JCIGHPXHJVDOQJ-KUHUBIRLSA-N -1 0 373.518 4.968 20 0 FJADRM CCN(C(=O)N=c1nc(C(C)(C)C)[n-]s1)[C@@H](C)c1cc2ccccc2o1 ZINC000604801225 568370825 /nfs/dbraw/zinc/37/08/25/568370825.db2.gz RGTWJYPFLGUZOP-LBPRGKRZSA-N -1 0 372.494 4.619 20 0 FJADRM O=C(Nc1nc(/C=C/c2ccccc2)cs1)c1cc(-c2cccnc2)on1 ZINC000604962972 568428564 /nfs/dbraw/zinc/42/85/64/568428564.db2.gz VDGCNWHXTPBOKK-CMDGGOBGSA-N -1 0 374.425 4.616 20 0 FJADRM C[C@@H](NC(=O)CC1(CC(=O)[O-])CCCC1)c1cccc(Cl)c1Cl ZINC000605165028 568593350 /nfs/dbraw/zinc/59/33/50/568593350.db2.gz DXLBJAHHLUWWOX-LLVKDONJSA-N -1 0 358.265 4.596 20 0 FJADRM O=C([O-])C/C(=C/c1cnc2ccc(Cl)cn12)c1nc2ccccc2s1 ZINC000606157004 568676921 /nfs/dbraw/zinc/67/69/21/568676921.db2.gz JZZXWVOYKGYDBC-XFFZJAGNSA-N -1 0 369.833 4.613 20 0 FJADRM CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(C)c(C)c2)C1 ZINC000044024058 205105042 /nfs/dbraw/zinc/10/50/42/205105042.db2.gz OISNJWWKFQWLBF-PDGQHHTCSA-N -1 0 372.468 4.926 20 0 FJADRM Cc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2C)c(Cl)c1 ZINC000022514025 211352999 /nfs/dbraw/zinc/35/29/99/211352999.db2.gz JKIGHRJQPINZKJ-UHFFFAOYSA-N -1 0 374.687 4.520 20 0 FJADRM O=c1nc(C(F)(F)c2ccc(F)cc2)[n-]c2sc3c(c21)CCCCC3 ZINC000521419708 567976690 /nfs/dbraw/zinc/97/66/90/567976690.db2.gz RNDSACDYNDQFFR-UHFFFAOYSA-N -1 0 364.392 4.945 20 0 FJADRM O=C(Nc1ccc(COCc2ccccc2)cc1)c1cc(F)c([O-])c(F)c1 ZINC000186833027 567986924 /nfs/dbraw/zinc/98/69/24/567986924.db2.gz IJPJXYQEXSJLIC-UHFFFAOYSA-N -1 0 369.367 4.640 20 0 FJADRM CC(C)(C(=O)[O-])c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1 ZINC000390842571 568318374 /nfs/dbraw/zinc/31/83/74/568318374.db2.gz DKWDCULHYZJDAN-UHFFFAOYSA-N -1 0 352.217 4.608 20 0 FJADRM COc1cc(Oc2ccccc2)ccc1NC(=O)c1cc(F)c([O-])c(F)c1 ZINC000186895104 568002991 /nfs/dbraw/zinc/00/29/91/568002991.db2.gz MYBIMVHVKCYQBQ-UHFFFAOYSA-N -1 0 371.339 4.724 20 0 FJADRM CSc1ccccc1[N-]S(=O)(=O)c1cc(Cl)sc1Cl ZINC000020627259 568244855 /nfs/dbraw/zinc/24/48/55/568244855.db2.gz UFBBVHPNLQIOEM-UHFFFAOYSA-N -1 0 354.305 4.578 20 0 FJADRM Cc1sc(NC(=O)c2ccc([O-])c(Cl)c2)nc1-c1ccc(F)cc1 ZINC000006994169 568414129 /nfs/dbraw/zinc/41/41/29/568414129.db2.gz PZYAQHWAFUJNNL-UHFFFAOYSA-N -1 0 362.813 4.869 20 0 FJADRM CCCOc1cc(/C=C(\CC(=O)[O-])c2nc3ccccc3o2)ccc1OC ZINC000007001023 568416461 /nfs/dbraw/zinc/41/64/61/568416461.db2.gz ZMYLBAIKTXIEAV-RVDMUPIBSA-N -1 0 367.401 4.641 20 0 FJADRM Cc1c(Cl)cccc1N=c1[n-]nc(S[C@H](C)c2ccncc2)s1 ZINC000605076977 568554737 /nfs/dbraw/zinc/55/47/37/568554737.db2.gz QJEHZNKPXNCJMO-LLVKDONJSA-N -1 0 362.911 4.914 20 0 FJADRM C[C@H](NC(=O)CC1(CC(=O)[O-])CCCCC1)c1cccc(Cl)c1Cl ZINC000605165136 568593615 /nfs/dbraw/zinc/59/36/15/568593615.db2.gz NALLXXKIYSCYQM-LBPRGKRZSA-N -1 0 372.292 4.986 20 0 FJADRM O=S(=O)([N-]c1ccc(Cl)cc1C(F)(F)F)c1cccc(Cl)c1 ZINC000007405719 210094966 /nfs/dbraw/zinc/09/49/66/210094966.db2.gz WYROYDAXPCAMQA-UHFFFAOYSA-N -1 0 370.179 4.813 20 0 FJADRM COc1ccc(-c2nc(-c3cccc(C(=O)[O-])c3)sc2C)cc1OC ZINC000058471864 212012467 /nfs/dbraw/zinc/01/24/67/212012467.db2.gz XAAMMSJBZILUAG-UHFFFAOYSA-N -1 0 355.415 4.501 20 0 FJADRM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(Br)cc1Cl ZINC000016149058 206319510 /nfs/dbraw/zinc/31/95/10/206319510.db2.gz VZIJLQCLAPUYAH-UHFFFAOYSA-N -1 0 374.687 4.520 20 0 FJADRM O=C(Nc1cccc(Oc2ccncc2)c1)c1cn[nH]c1-c1ccsc1 ZINC000186846241 567991847 /nfs/dbraw/zinc/99/18/47/567991847.db2.gz OERWLEJZZUPVHO-UHFFFAOYSA-N -1 0 362.414 4.578 20 0 FJADRM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000016101611 568136200 /nfs/dbraw/zinc/13/62/00/568136200.db2.gz YRECZVTXHGCEJV-UHFFFAOYSA-N -1 0 350.654 4.756 20 0 FJADRM CCCOc1c(Cl)cc(C(=O)Nc2cccc(Cl)c2[O-])cc1OC ZINC000604266640 568241301 /nfs/dbraw/zinc/24/13/01/568241301.db2.gz GCSDAVDANOANTP-UHFFFAOYSA-N -1 0 370.232 4.749 20 0 FJADRM 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