smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2nc(NC(=O)[C@H]3C[C@H]3c3cc(F)ccc3F)n[nH]2)o1 ZINC000160210221 455438808 /nfs/dbraw/zinc/43/88/08/455438808.db2.gz ZOUKLZJTKHNNPW-JQWIXIFHSA-N -1 0 344.321 3.394 10 70 EGIERM C[C@@H]1CC[C@H](C(=O)Nc2cc(Cl)cc(Br)c2[O-])O1 ZINC000159875819 455411407 /nfs/dbraw/zinc/41/14/07/455411407.db2.gz AWIBZSXBWMNGQA-LHLIQPBNSA-N -1 0 334.597 3.314 10 70 EGIERM CCCCn1ncc([N-]S(=O)(=O)c2ccc(CC)s2)c1C ZINC000160208413 307886289 /nfs/dbraw/zinc/88/62/89/307886289.db2.gz WOKFLEUPLRLOCA-UHFFFAOYSA-N -1 0 327.475 3.416 10 70 EGIERM Cc1cnc2c(cccc2S(=O)(=O)[N-]c2cc(O)cc(F)c2)c1 ZINC000161307059 455557150 /nfs/dbraw/zinc/55/71/50/455557150.db2.gz QXJYCCIFOPBGNW-UHFFFAOYSA-N -1 0 332.356 3.189 10 70 EGIERM O=C(N[C@H]1CCOC2(CCCCC2)C1)c1c([O-])cc(F)cc1F ZINC000160520509 546947650 /nfs/dbraw/zinc/94/76/50/546947650.db2.gz OOTNOZRHJBSGCP-LBPRGKRZSA-N -1 0 325.355 3.282 10 70 EGIERM CCO[C@H]1C[C@H](N(C)C(=O)c2c([O-])cc(F)cc2F)C12CCC2 ZINC000160529209 546948053 /nfs/dbraw/zinc/94/80/53/546948053.db2.gz KDCIUSIZOZVRAN-KBPBESRZSA-N -1 0 325.355 3.090 10 70 EGIERM Cc1[n-]n(Cc2ccccc2)c(=O)c1C(=O)Nc1cccc(C)c1C ZINC000160091898 455428742 /nfs/dbraw/zinc/42/87/42/455428742.db2.gz SJMMCMFIVJRASM-SFHVURJKSA-N -1 0 335.407 3.276 10 70 EGIERM CCCn1nccc1[N-]S(=O)(=O)c1ccc(C(C)(C)C)s1 ZINC000160323704 455448856 /nfs/dbraw/zinc/44/88/56/455448856.db2.gz FIPMNEPETJLWJJ-UHFFFAOYSA-N -1 0 327.475 3.453 10 70 EGIERM CCOC(=O)[C@@H]1CC[C@H](NC(=O)c2c([O-])cc(Cl)cc2Cl)C1 ZINC000160585405 455477121 /nfs/dbraw/zinc/47/71/21/455477121.db2.gz KVHRILVQRPVAPB-SCZZXKLOSA-N -1 0 346.210 3.161 10 70 EGIERM O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1c([O-])cc(F)cc1F ZINC000217215952 456032418 /nfs/dbraw/zinc/03/24/18/456032418.db2.gz DQWUOOWJMRGJKP-CYBMUJFWSA-N -1 0 332.350 3.069 10 70 EGIERM Cc1ccc(-c2nc(NC(=O)[C@@H]3C[C@@H]3c3cc(F)ccc3F)n[nH]2)o1 ZINC000160209804 455438625 /nfs/dbraw/zinc/43/86/25/455438625.db2.gz ZOUKLZJTKHNNPW-ZYHUDNBSSA-N -1 0 344.321 3.394 10 70 EGIERM O=C(c1cc(F)cc(Cl)c1[O-])N1CCO[C@H](c2ccsc2)C1 ZINC000160549073 455473045 /nfs/dbraw/zinc/47/30/45/455473045.db2.gz IYMHOFDFBDVORW-ZDUSSCGKSA-N -1 0 341.791 3.460 10 70 EGIERM CCC(=O)c1cccc(S(=O)(=O)[N-]c2ccnn2[C@H](C)C2CC2)c1 ZINC000159979424 528482151 /nfs/dbraw/zinc/48/21/51/528482151.db2.gz VGSCHAHREDMUKJ-GFCCVEGCSA-N -1 0 347.440 3.248 10 70 EGIERM COc1ccc([N-]S(=O)(=O)c2cccc3ccccc32)c(C)n1 ZINC000160667694 455485577 /nfs/dbraw/zinc/48/55/77/455485577.db2.gz VFUOCPDOOOQZDR-UHFFFAOYSA-N -1 0 328.393 3.353 10 70 EGIERM C[C@H]1CC[C@@H](C(=O)Nc2cc(Cl)cc(Br)c2[O-])O1 ZINC000159876207 455411180 /nfs/dbraw/zinc/41/11/80/455411180.db2.gz AWIBZSXBWMNGQA-WKEGUHRASA-N -1 0 334.597 3.314 10 70 EGIERM C[C@@H]1CCN(C(=O)c2cc(F)cc(Cl)c2[O-])C[C@@H]1n1ccnc1 ZINC000160966115 455518786 /nfs/dbraw/zinc/51/87/86/455518786.db2.gz FWGUGWIBFIKBPO-YGRLFVJLSA-N -1 0 337.782 3.105 10 70 EGIERM Cc1cc(S(=O)(=O)[N-]c2nnc(C3CC3)s2)c(Cl)cc1F ZINC000159789980 455403854 /nfs/dbraw/zinc/40/38/54/455403854.db2.gz WZQRXAPWSXRIPH-UHFFFAOYSA-N -1 0 347.824 3.317 10 70 EGIERM Cc1ccc(-c2nc(NC(=O)[C@H]3C[C@@H]3c3cc(F)ccc3F)n[nH]2)o1 ZINC000160209938 455438735 /nfs/dbraw/zinc/43/87/35/455438735.db2.gz ZOUKLZJTKHNNPW-PWSUYJOCSA-N -1 0 344.321 3.394 10 70 EGIERM CCCn1nccc1[N-]S(=O)(=O)c1cc(C)c(F)cc1Cl ZINC000159557288 455385681 /nfs/dbraw/zinc/38/56/81/455385681.db2.gz ABCVORTXWALAKL-UHFFFAOYSA-N -1 0 331.800 3.195 10 70 EGIERM Cc1cc(S(=O)(=O)[N-]c2ccc(N(C)C)nc2)c(Cl)cc1F ZINC000159598856 455387882 /nfs/dbraw/zinc/38/78/82/455387882.db2.gz HZKFTGVEBPCSJO-UHFFFAOYSA-N -1 0 343.811 3.049 10 70 EGIERM Cc1[n-]n(Cc2ccccc2)c(=O)c1C(=O)Nc1cc(C)cc(C)c1 ZINC000160151748 307885696 /nfs/dbraw/zinc/88/56/96/307885696.db2.gz FRLRAJSFSFEHMH-SFHVURJKSA-N -1 0 335.407 3.276 10 70 EGIERM Cc1[n-]n(Cc2ccccc2)c(=O)c1C(=O)Nc1ccc(C)c(C)c1 ZINC000160135661 455431809 /nfs/dbraw/zinc/43/18/09/455431809.db2.gz NAKULUMTQMDXIF-GOSISDBHSA-N -1 0 335.407 3.276 10 70 EGIERM O=C(N[C@@H]1CCOC2(CCCCC2)C1)c1c([O-])cc(F)cc1F ZINC000160520407 546947829 /nfs/dbraw/zinc/94/78/29/546947829.db2.gz OOTNOZRHJBSGCP-GFCCVEGCSA-N -1 0 325.355 3.282 10 70 EGIERM CCCc1nnc([N-]S(=O)(=O)c2cc(C)c(F)cc2Cl)s1 ZINC000159792114 455404880 /nfs/dbraw/zinc/40/48/80/455404880.db2.gz XPCDJDGRHPLRBS-UHFFFAOYSA-N -1 0 349.840 3.392 10 70 EGIERM C[C@@H]1CCN(C(=O)c2cc(F)cc(Cl)c2[O-])C[C@H]1n1ccnc1 ZINC000160966321 455518730 /nfs/dbraw/zinc/51/87/30/455518730.db2.gz FWGUGWIBFIKBPO-QMTHXVAHSA-N -1 0 337.782 3.105 10 70 EGIERM CC(C)c1csc(NC(=O)c2nn(-c3ccccc3)cc2[O-])n1 ZINC000217481427 280657301 /nfs/dbraw/zinc/65/73/01/280657301.db2.gz LQQVBBVTEOVSEH-UHFFFAOYSA-N -1 0 328.397 3.410 10 70 EGIERM Cc1[n-]n(Cc2ccccc2)c(=O)c1C(=O)Nc1ccc(C)c(C)c1 ZINC000160135519 307885516 /nfs/dbraw/zinc/88/55/16/307885516.db2.gz NAKULUMTQMDXIF-SFHVURJKSA-N -1 0 335.407 3.276 10 70 EGIERM CCc1c([N-]S(=O)(=O)c2ccc(F)cc2C)cnn1CC(C)C ZINC000160412649 546946610 /nfs/dbraw/zinc/94/66/10/546946610.db2.gz SVTIZGFKMPVZBJ-UHFFFAOYSA-N -1 0 339.436 3.350 10 70 EGIERM O=C(N[C@H]1CCCN(c2ccccc2)C1)c1c([O-])cc(F)cc1F ZINC000217215957 456032237 /nfs/dbraw/zinc/03/22/37/456032237.db2.gz DQWUOOWJMRGJKP-ZDUSSCGKSA-N -1 0 332.350 3.069 10 70 EGIERM Cc1cc(S(=O)(=O)[N-]c2ccc3n[nH]cc3c2)c(Cl)cc1F ZINC000159723470 307878495 /nfs/dbraw/zinc/87/84/95/307878495.db2.gz HQJVYOSRCZANDV-UHFFFAOYSA-N -1 0 339.779 3.465 10 70 EGIERM CCc1ccc(S(=O)(=O)[N-]c2cccc(OCCF)c2)s1 ZINC000161200505 307900139 /nfs/dbraw/zinc/90/01/39/307900139.db2.gz KOTCEIUIBSZUJG-UHFFFAOYSA-N -1 0 329.418 3.460 10 70 EGIERM COCc1csc([N-]S(=O)(=O)c2ccc(C(C)(C)C)s2)n1 ZINC000160379753 455452953 /nfs/dbraw/zinc/45/29/53/455452953.db2.gz ALBRSGDUGCGTRQ-UHFFFAOYSA-N -1 0 346.499 3.449 10 70 EGIERM Cc1ccc(-c2nc(NC(=O)[C@@H]3C[C@@H]3c3ccc(F)cc3)n[nH]2)o1 ZINC000160414807 455456489 /nfs/dbraw/zinc/45/64/89/455456489.db2.gz CLJAVYWQMDEBSM-CHWSQXEVSA-N -1 0 326.331 3.254 10 70 EGIERM CCO[C@@H]1C[C@@H](N(C)C(=O)c2c([O-])cc(F)cc2F)C12CCC2 ZINC000160529315 546947366 /nfs/dbraw/zinc/94/73/66/546947366.db2.gz KDCIUSIZOZVRAN-ZIAGYGMSSA-N -1 0 325.355 3.090 10 70 EGIERM CCCCn1ncc([N-]S(=O)(=O)c2cccc3ncccc32)c1C ZINC000160193801 307886308 /nfs/dbraw/zinc/88/63/08/307886308.db2.gz QADTVDRAXCSBGT-UHFFFAOYSA-N -1 0 344.440 3.341 10 70 EGIERM Cc1ccc(-c2nc(NC(=O)[C@H]3C[C@H]3c3ccc(F)cc3)n[nH]2)o1 ZINC000160415144 455455962 /nfs/dbraw/zinc/45/59/62/455455962.db2.gz CLJAVYWQMDEBSM-STQMWFEESA-N -1 0 326.331 3.254 10 70 EGIERM C[C@H]1CCN(C(=O)c2cc(F)cc(Cl)c2[O-])C[C@@H]1n1ccnc1 ZINC000160966210 455518713 /nfs/dbraw/zinc/51/87/13/455518713.db2.gz FWGUGWIBFIKBPO-HZMBPMFUSA-N -1 0 337.782 3.105 10 70 EGIERM CC(C)Sc1n[nH]c([N-]S(=O)(=O)c2cccc3ccccc32)n1 ZINC000160931231 206319311 /nfs/dbraw/zinc/31/93/11/206319311.db2.gz NDQKUTFGOJTFPB-UHFFFAOYSA-N -1 0 348.453 3.259 10 70 EGIERM C[C@@H]1CC[C@@H](C(=O)Nc2cc(Cl)cc(Br)c2[O-])O1 ZINC000159876086 455411313 /nfs/dbraw/zinc/41/13/13/455411313.db2.gz AWIBZSXBWMNGQA-LDWIPMOCSA-N -1 0 334.597 3.314 10 70 EGIERM CC(=O)N1CCCc2cc(NC(=O)c3c([O-])cc(F)cc3F)ccc21 ZINC000160311120 455447715 /nfs/dbraw/zinc/44/77/15/455447715.db2.gz PSEMSYUISIHIMW-UHFFFAOYSA-N -1 0 346.333 3.222 10 70 EGIERM C[C@H]1CCN(C(=O)c2cc(F)cc(Cl)c2[O-])C[C@H]1n1ccnc1 ZINC000160966420 455518616 /nfs/dbraw/zinc/51/86/16/455518616.db2.gz FWGUGWIBFIKBPO-IINYFYTJSA-N -1 0 337.782 3.105 10 70 EGIERM CCCCc1cc([N-]S(=O)(=O)c2cccc3ncccc32)n[nH]1 ZINC000159944980 455417827 /nfs/dbraw/zinc/41/78/27/455417827.db2.gz VSFOXXZCPMGNQT-UHFFFAOYSA-N -1 0 330.413 3.101 10 70 EGIERM O=C(c1c([O-])cc(F)cc1F)N1CCOC2(C1)CCCCCC2 ZINC000160475893 546946568 /nfs/dbraw/zinc/94/65/68/546946568.db2.gz NNVQJWUPXNIMSJ-UHFFFAOYSA-N -1 0 325.355 3.236 10 70 EGIERM Cc1cc(C[C@H](C)NC(=O)c2ccc(Cl)c(Cl)c2[O-])[nH]n1 ZINC000161287642 455555747 /nfs/dbraw/zinc/55/57/47/455555747.db2.gz IKOBPPQHVJBVSR-ZETCQYMHSA-N -1 0 328.199 3.092 10 70 EGIERM CCO[C@H]1C[C@@H](N(C)C(=O)c2c([O-])cc(F)cc2F)C12CCC2 ZINC000160529455 546947998 /nfs/dbraw/zinc/94/79/98/546947998.db2.gz KDCIUSIZOZVRAN-KGLIPLIRSA-N -1 0 325.355 3.090 10 70 EGIERM Cc1cc(S(=O)(=O)[N-]c2ccc(N(C)C)cn2)c(Cl)cc1F ZINC000159728262 307878434 /nfs/dbraw/zinc/87/84/34/307878434.db2.gz RHSJVZOCJDNMEN-UHFFFAOYSA-N -1 0 343.811 3.049 10 70 EGIERM CCc1nnc([N-]S(=O)(=O)c2cc(C)c(F)cc2Cl)s1 ZINC000159768794 455402017 /nfs/dbraw/zinc/40/20/17/455402017.db2.gz VMOIIFRFCDYHBS-UHFFFAOYSA-N -1 0 335.813 3.002 10 70 EGIERM COc1ccc([N-]S(=O)(=O)c2cc(C)c(F)cc2Cl)c(C)n1 ZINC000159890397 455413657 /nfs/dbraw/zinc/41/36/57/455413657.db2.gz DMWFCMBJXDNXKO-UHFFFAOYSA-N -1 0 344.795 3.300 10 70 EGIERM Cc1ccc(-c2nc(NC(=O)[C@H]3C[C@@H]3c3ccc(F)cc3)n[nH]2)o1 ZINC000160414921 455456281 /nfs/dbraw/zinc/45/62/81/455456281.db2.gz CLJAVYWQMDEBSM-OLZOCXBDSA-N -1 0 326.331 3.254 10 70 EGIERM COc1ccc(C)nc1[N-]S(=O)(=O)c1cc(C)c(F)cc1Cl ZINC000159761998 307879182 /nfs/dbraw/zinc/87/91/82/307879182.db2.gz FGHVYBQEQPNYBW-UHFFFAOYSA-N -1 0 344.795 3.300 10 70 EGIERM Cc1[n-]n(Cc2ccccc2)c(=O)c1C(=O)Nc1cccc(C)c1C ZINC000160092034 455428837 /nfs/dbraw/zinc/42/88/37/455428837.db2.gz SJMMCMFIVJRASM-GOSISDBHSA-N -1 0 335.407 3.276 10 70 EGIERM CCCCn1ncc([N-]S(=O)(=O)c2ccc(F)cc2C)c1C ZINC000160143858 455432155 /nfs/dbraw/zinc/43/21/55/455432155.db2.gz MARZQBPULVWVDX-UHFFFAOYSA-N -1 0 325.409 3.240 10 70 EGIERM C[C@H]1CC[C@H](C(=O)Nc2cc(Cl)cc(Br)c2[O-])O1 ZINC000159875949 455411015 /nfs/dbraw/zinc/41/10/15/455411015.db2.gz AWIBZSXBWMNGQA-QUBYGPBYSA-N -1 0 334.597 3.314 10 70 EGIERM Cc1cc(S(=O)(=O)[N-]c2cc(C(C)C)[nH]n2)c(Cl)cc1F ZINC000159828955 455408392 /nfs/dbraw/zinc/40/83/92/455408392.db2.gz WYLRFIMGJLSDDN-UHFFFAOYSA-N -1 0 331.800 3.435 10 70 EGIERM O=C(NCc1csc(-c2ccco2)n1)c1c([O-])cc(F)cc1F ZINC000160516927 546947966 /nfs/dbraw/zinc/94/79/66/546947966.db2.gz CCUZJFALAHSUSV-UHFFFAOYSA-N -1 0 336.319 3.317 10 70 EGIERM COc1cc(C(=O)N[C@H]2CCCc3ccccc32)cc(OC)c1O ZINC000160363452 225396499 /nfs/dbraw/zinc/39/64/99/225396499.db2.gz HLYVJMTWVBKASS-HNNXBMFYSA-N -1 0 327.380 3.217 10 70 EGIERM CCCCn1ncc([N-]S(=O)(=O)c2cc(C)sc2C)c1C ZINC000160202110 307886356 /nfs/dbraw/zinc/88/63/56/307886356.db2.gz JYRRMPLWRXABJC-UHFFFAOYSA-N -1 0 327.475 3.471 10 70 EGIERM Cc1[n-]n(Cc2ccccc2)c(=O)c1C(=O)Nc1cc(C)cc(C)c1 ZINC000160151887 455433129 /nfs/dbraw/zinc/43/31/29/455433129.db2.gz FRLRAJSFSFEHMH-GOSISDBHSA-N -1 0 335.407 3.276 10 70 EGIERM Cc1ccc(-c2nc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)n[nH]2)o1 ZINC000160415021 455456168 /nfs/dbraw/zinc/45/61/68/455456168.db2.gz CLJAVYWQMDEBSM-QWHCGFSZSA-N -1 0 326.331 3.254 10 70 EGIERM Cc1cc(Cl)cc(NC(=O)Cn2cc(-c3ccccc3)nn2)c1O ZINC000160937869 455515713 /nfs/dbraw/zinc/51/57/13/455515713.db2.gz RJKYSQPLIHYKIA-UHFFFAOYSA-N -1 0 342.786 3.251 10 70 EGIERM CC(C)c1cccc(S(=O)(=O)[N-]c2ccn(CC(F)(F)F)n2)c1 ZINC000160238118 455441179 /nfs/dbraw/zinc/44/11/79/455441179.db2.gz OPWODOZJOQWYMK-UHFFFAOYSA-N -1 0 347.362 3.370 10 70 EGIERM Cc1ccc(-c2nc(NC(=O)[C@@H]3C[C@H]3c3cc(F)ccc3F)n[nH]2)o1 ZINC000160210091 455438468 /nfs/dbraw/zinc/43/84/68/455438468.db2.gz ZOUKLZJTKHNNPW-CMPLNLGQSA-N -1 0 344.321 3.394 10 70 EGIERM CN(Cc1nc(-c2ccccc2)c[nH]1)C(=O)c1c([O-])cc(F)cc1F ZINC000160509776 546947842 /nfs/dbraw/zinc/94/78/42/546947842.db2.gz DWYFTGNYVNTRFG-UHFFFAOYSA-N -1 0 343.333 3.333 10 70 EGIERM CCO[C@@H]1C[C@H](N(C)C(=O)c2c([O-])cc(F)cc2F)C12CCC2 ZINC000160529082 546947328 /nfs/dbraw/zinc/94/73/28/546947328.db2.gz KDCIUSIZOZVRAN-UONOGXRCSA-N -1 0 325.355 3.090 10 70 EGIERM Cc1cc(C[C@@H](C)NC(=O)c2ccc(Cl)c(Cl)c2[O-])[nH]n1 ZINC000161287525 455555557 /nfs/dbraw/zinc/55/55/57/455555557.db2.gz IKOBPPQHVJBVSR-SSDOTTSWSA-N -1 0 328.199 3.092 10 70 EGIERM Cc1cc(S(=O)(=O)[N-]c2ccnn2C(C)C)c(Cl)cc1F ZINC000159514243 307875073 /nfs/dbraw/zinc/87/50/73/307875073.db2.gz NWLLOHKBPRPBPT-UHFFFAOYSA-N -1 0 331.800 3.366 10 70 EGIERM CCC(=O)c1cccc(S(=O)(=O)[N-]c2ccnn2[C@@H](C)C2CC2)c1 ZINC000159979289 528482291 /nfs/dbraw/zinc/48/22/91/528482291.db2.gz VGSCHAHREDMUKJ-LBPRGKRZSA-N -1 0 347.440 3.248 10 70 EGIERM O=C(c1cc(F)cc(Cl)c1[O-])N1CCO[C@@H](c2ccsc2)C1 ZINC000160549194 455472845 /nfs/dbraw/zinc/47/28/45/455472845.db2.gz IYMHOFDFBDVORW-CYBMUJFWSA-N -1 0 341.791 3.460 10 70 EGIERM