smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c2cc(C)ccc2[nH]c1C(=O)Nc1cccc(-c2nc(=O)o[nH]2)c1 ZINC000161397790 546955400 /nfs/dbraw/zinc/95/54/00/546955400.db2.gz NFKPZOQXAXKGMP-UHFFFAOYSA-N 0 2 348.362 3.380 10 70 EGIELN CCCCn1ncc(NS(=O)(=O)c2ccc(CC)s2)c1C ZINC000160208413 307886290 /nfs/dbraw/zinc/88/62/90/307886290.db2.gz WOKFLEUPLRLOCA-UHFFFAOYSA-N 0 2 327.475 3.416 10 70 EGIELN Cc1cnc2c(cccc2S(=O)(=O)Nc2cc(O)cc(F)c2)c1 ZINC000161307059 455557155 /nfs/dbraw/zinc/55/71/55/455557155.db2.gz QXJYCCIFOPBGNW-UHFFFAOYSA-N 0 2 332.356 3.189 10 70 EGIELN O=C(N[C@H]1CCOC2(CCCCC2)C1)c1c(O)cc(F)cc1F ZINC000160520509 546947656 /nfs/dbraw/zinc/94/76/56/546947656.db2.gz OOTNOZRHJBSGCP-LBPRGKRZSA-N 0 2 325.355 3.282 10 70 EGIELN CCO[C@H]1C[C@H](N(C)C(=O)c2c(O)cc(F)cc2F)C12CCC2 ZINC000160529209 546948059 /nfs/dbraw/zinc/94/80/59/546948059.db2.gz KDCIUSIZOZVRAN-KBPBESRZSA-N 0 2 325.355 3.090 10 70 EGIELN CCCn1nccc1NS(=O)(=O)c1ccc(C(C)(C)C)s1 ZINC000160323704 455448866 /nfs/dbraw/zinc/44/88/66/455448866.db2.gz FIPMNEPETJLWJJ-UHFFFAOYSA-N 0 2 327.475 3.453 10 70 EGIELN O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1c(O)cc(F)cc1F ZINC000217215952 456032427 /nfs/dbraw/zinc/03/24/27/456032427.db2.gz DQWUOOWJMRGJKP-CYBMUJFWSA-N 0 2 332.350 3.069 10 70 EGIELN O=C(c1cc(F)cc(Cl)c1O)N1CCO[C@H](c2ccsc2)C1 ZINC000160549073 455473049 /nfs/dbraw/zinc/47/30/49/455473049.db2.gz IYMHOFDFBDVORW-ZDUSSCGKSA-N 0 2 341.791 3.460 10 70 EGIELN CCC(=O)c1cccc(S(=O)(=O)Nc2ccnn2[C@H](C)C2CC2)c1 ZINC000159979424 528482156 /nfs/dbraw/zinc/48/21/56/528482156.db2.gz VGSCHAHREDMUKJ-GFCCVEGCSA-N 0 2 347.440 3.248 10 70 EGIELN C[C@@H]1CCN(C(=O)c2cc(F)cc(Cl)c2[O-])C[C@@H]1n1cc[nH+]c1 ZINC000160966115 455518794 /nfs/dbraw/zinc/51/87/94/455518794.db2.gz FWGUGWIBFIKBPO-YGRLFVJLSA-N 0 2 337.782 3.105 10 70 EGIELN Cc1cc(S(=O)(=O)Nc2nnc(C3CC3)s2)c(Cl)cc1F ZINC000159789980 455403860 /nfs/dbraw/zinc/40/38/60/455403860.db2.gz WZQRXAPWSXRIPH-UHFFFAOYSA-N 0 2 347.824 3.317 10 70 EGIELN CCCn1nccc1NS(=O)(=O)c1cc(C)c(F)cc1Cl ZINC000159557288 455385683 /nfs/dbraw/zinc/38/56/83/455385683.db2.gz ABCVORTXWALAKL-UHFFFAOYSA-N 0 2 331.800 3.195 10 70 EGIELN O=C(N[C@@H]1CCOC2(CCCCC2)C1)c1c(O)cc(F)cc1F ZINC000160520407 546947837 /nfs/dbraw/zinc/94/78/37/546947837.db2.gz OOTNOZRHJBSGCP-GFCCVEGCSA-N 0 2 325.355 3.282 10 70 EGIELN CCCc1nnc(NS(=O)(=O)c2cc(C)c(F)cc2Cl)s1 ZINC000159792114 455404886 /nfs/dbraw/zinc/40/48/86/455404886.db2.gz XPCDJDGRHPLRBS-UHFFFAOYSA-N 0 2 349.840 3.392 10 70 EGIELN C[C@@H]1CCN(C(=O)c2cc(F)cc(Cl)c2[O-])C[C@H]1n1cc[nH+]c1 ZINC000160966321 455518736 /nfs/dbraw/zinc/51/87/36/455518736.db2.gz FWGUGWIBFIKBPO-QMTHXVAHSA-N 0 2 337.782 3.105 10 70 EGIELN CC(C)c1csc(NC(=O)C2=NN(c3ccccc3)CC2=O)n1 ZINC000217481427 280657304 /nfs/dbraw/zinc/65/73/04/280657304.db2.gz LQQVBBVTEOVSEH-UHFFFAOYSA-N 0 2 328.397 3.410 10 70 EGIELN O=C(N[C@H]1CCCN(c2ccccc2)C1)c1c(O)cc(F)cc1F ZINC000217215957 456032243 /nfs/dbraw/zinc/03/22/43/456032243.db2.gz DQWUOOWJMRGJKP-ZDUSSCGKSA-N 0 2 332.350 3.069 10 70 EGIELN CCc1ccc(S(=O)(=O)Nc2cccc(OCCF)c2)s1 ZINC000161200505 307900141 /nfs/dbraw/zinc/90/01/41/307900141.db2.gz KOTCEIUIBSZUJG-UHFFFAOYSA-N 0 2 329.418 3.460 10 70 EGIELN COCc1csc(NS(=O)(=O)c2ccc(C(C)(C)C)s2)n1 ZINC000160379753 455452958 /nfs/dbraw/zinc/45/29/58/455452958.db2.gz ALBRSGDUGCGTRQ-UHFFFAOYSA-N 0 2 346.499 3.449 10 70 EGIELN CCO[C@@H]1C[C@@H](N(C)C(=O)c2c(O)cc(F)cc2F)C12CCC2 ZINC000160529315 546947377 /nfs/dbraw/zinc/94/73/77/546947377.db2.gz KDCIUSIZOZVRAN-ZIAGYGMSSA-N 0 2 325.355 3.090 10 70 EGIELN CCCCn1ncc(NS(=O)(=O)c2cccc3ncccc32)c1C ZINC000160193801 307886309 /nfs/dbraw/zinc/88/63/09/307886309.db2.gz QADTVDRAXCSBGT-UHFFFAOYSA-N 0 2 344.440 3.341 10 70 EGIELN C[C@H]1CCN(C(=O)c2cc(F)cc(Cl)c2[O-])C[C@@H]1n1cc[nH+]c1 ZINC000160966210 455518718 /nfs/dbraw/zinc/51/87/18/455518718.db2.gz FWGUGWIBFIKBPO-HZMBPMFUSA-N 0 2 337.782 3.105 10 70 EGIELN CC(=O)N1CCCc2cc(NC(=O)c3c(O)cc(F)cc3F)ccc21 ZINC000160311120 455447721 /nfs/dbraw/zinc/44/77/21/455447721.db2.gz PSEMSYUISIHIMW-UHFFFAOYSA-N 0 2 346.333 3.222 10 70 EGIELN C[C@H]1CCN(C(=O)c2cc(F)cc(Cl)c2[O-])C[C@H]1n1cc[nH+]c1 ZINC000160966420 455518622 /nfs/dbraw/zinc/51/86/22/455518622.db2.gz FWGUGWIBFIKBPO-IINYFYTJSA-N 0 2 337.782 3.105 10 70 EGIELN CCCCc1cc(NS(=O)(=O)c2cccc3ncccc32)[nH]n1 ZINC000159944980 455417840 /nfs/dbraw/zinc/41/78/40/455417840.db2.gz VSFOXXZCPMGNQT-UHFFFAOYSA-N 0 2 330.413 3.101 10 70 EGIELN O=C(c1c(O)cc(F)cc1F)N1CCOC2(C1)CCCCCC2 ZINC000160475893 546946579 /nfs/dbraw/zinc/94/65/79/546946579.db2.gz NNVQJWUPXNIMSJ-UHFFFAOYSA-N 0 2 325.355 3.236 10 70 EGIELN Cc1cc(C[C@H](C)NC(=O)c2ccc(Cl)c(Cl)c2O)[nH]n1 ZINC000161287642 455555758 /nfs/dbraw/zinc/55/57/58/455555758.db2.gz IKOBPPQHVJBVSR-ZETCQYMHSA-N 0 2 328.199 3.092 10 70 EGIELN CCO[C@H]1C[C@@H](N(C)C(=O)c2c(O)cc(F)cc2F)C12CCC2 ZINC000160529455 546948004 /nfs/dbraw/zinc/94/80/04/546948004.db2.gz KDCIUSIZOZVRAN-KGLIPLIRSA-N 0 2 325.355 3.090 10 70 EGIELN Cc1cc(S(=O)(=O)Nc2ccc(N(C)C)cn2)c(Cl)cc1F ZINC000159728262 307878436 /nfs/dbraw/zinc/87/84/36/307878436.db2.gz RHSJVZOCJDNMEN-UHFFFAOYSA-N 0 2 343.811 3.049 10 70 EGIELN CCc1nnc(NS(=O)(=O)c2cc(C)c(F)cc2Cl)s1 ZINC000159768794 455402024 /nfs/dbraw/zinc/40/20/24/455402024.db2.gz VMOIIFRFCDYHBS-UHFFFAOYSA-N 0 2 335.813 3.002 10 70 EGIELN Cc1cc(S(=O)(=O)Nc2cc(C(C)C)n[nH]2)c(Cl)cc1F ZINC000159828955 455408409 /nfs/dbraw/zinc/40/84/09/455408409.db2.gz WYLRFIMGJLSDDN-UHFFFAOYSA-N 0 2 331.800 3.435 10 70 EGIELN O=C(NCc1csc(-c2ccco2)n1)c1c(O)cc(F)cc1F ZINC000160516927 546947974 /nfs/dbraw/zinc/94/79/74/546947974.db2.gz CCUZJFALAHSUSV-UHFFFAOYSA-N 0 2 336.319 3.317 10 70 EGIELN CCCCn1ncc(NS(=O)(=O)c2cc(C)sc2C)c1C ZINC000160202110 307886359 /nfs/dbraw/zinc/88/63/59/307886359.db2.gz JYRRMPLWRXABJC-UHFFFAOYSA-N 0 2 327.475 3.471 10 70 EGIELN CC(C)c1cccc(S(=O)(=O)Nc2ccn(CC(F)(F)F)n2)c1 ZINC000160238118 455441185 /nfs/dbraw/zinc/44/11/85/455441185.db2.gz OPWODOZJOQWYMK-UHFFFAOYSA-N 0 2 347.362 3.370 10 70 EGIELN CN(Cc1nc(-c2ccccc2)c[nH]1)C(=O)c1c(O)cc(F)cc1F ZINC000160509776 546947851 /nfs/dbraw/zinc/94/78/51/546947851.db2.gz DWYFTGNYVNTRFG-UHFFFAOYSA-N 0 2 343.333 3.333 10 70 EGIELN CCO[C@@H]1C[C@H](N(C)C(=O)c2c(O)cc(F)cc2F)C12CCC2 ZINC000160529082 546947337 /nfs/dbraw/zinc/94/73/37/546947337.db2.gz KDCIUSIZOZVRAN-UONOGXRCSA-N 0 2 325.355 3.090 10 70 EGIELN Cc1cc(C[C@@H](C)NC(=O)c2ccc(Cl)c(Cl)c2O)[nH]n1 ZINC000161287525 455555565 /nfs/dbraw/zinc/55/55/65/455555565.db2.gz IKOBPPQHVJBVSR-SSDOTTSWSA-N 0 2 328.199 3.092 10 70 EGIELN Cc1cc(S(=O)(=O)Nc2ccnn2C(C)C)c(Cl)cc1F ZINC000159514243 307875075 /nfs/dbraw/zinc/87/50/75/307875075.db2.gz NWLLOHKBPRPBPT-UHFFFAOYSA-N 0 2 331.800 3.366 10 70 EGIELN CCC(=O)c1cccc(S(=O)(=O)Nc2ccnn2[C@@H](C)C2CC2)c1 ZINC000159979289 528482295 /nfs/dbraw/zinc/48/22/95/528482295.db2.gz VGSCHAHREDMUKJ-LBPRGKRZSA-N 0 2 347.440 3.248 10 70 EGIELN O=C(c1cc(F)cc(Cl)c1O)N1CCO[C@@H](c2ccsc2)C1 ZINC000160549194 455472848 /nfs/dbraw/zinc/47/28/48/455472848.db2.gz IYMHOFDFBDVORW-CYBMUJFWSA-N 0 2 341.791 3.460 10 70 EGIELN