smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(-c2cccnc2)[n-]c(=O)c1CC(=O)N[C@H](C(=O)[O-])c1cc(F)ccc1F ZINC000761586922 939067216 /nfs/dbraw/zinc/06/72/16/939067216.db2.gz XDCSHTMTMODOES-KRWDZBQOSA-N -2 3 414.368 2.315 20 0 HEADHL O=C([O-])[C@H](NC(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)s1)C1CCCCC1 ZINC000780695059 939145975 /nfs/dbraw/zinc/14/59/75/939145975.db2.gz MJZKFNVZJJESOQ-CYBMUJFWSA-N -2 3 423.944 2.013 20 0 HEADHL C[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C(=O)[O-])c2ccc3ccccc3c2)c(C)o1 ZINC000431886039 939168989 /nfs/dbraw/zinc/16/89/89/939168989.db2.gz WOFOPZFQCPCMCH-QGZVFWFLSA-N -2 3 402.428 2.205 20 0 HEADHL CCS(=O)(=O)[N-]c1ccc(NC(=O)N[C@@H](C(=O)[O-])c2ccccc2)cc1OC ZINC000575349566 939733423 /nfs/dbraw/zinc/73/34/23/939733423.db2.gz PKLGTBVWEPBUOZ-MRXNPFEDSA-N -2 3 407.448 2.404 20 0 HEADHL CCC[C@H](NC(=O)c1cc(NC(=O)OCC(F)(F)F)ccc1[O-])c1nnn[n-]1 ZINC000769958319 1078652453 /nfs/dbraw/zinc/65/24/53/1078652453.db2.gz VJSZDKXAKIOIHA-JTQLQIEISA-N -2 3 402.333 2.287 20 0 HEADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N[C@@](C)(CO)C2CC2)c1 ZINC000770022190 1078691927 /nfs/dbraw/zinc/69/19/27/1078691927.db2.gz BAUADIHNRFZJSG-FQEVSTJZSA-N -2 3 420.487 2.092 20 0 HEADHL O=C([O-])[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc(F)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000766826198 1079411276 /nfs/dbraw/zinc/41/12/76/1079411276.db2.gz LYBDWFZLCIBXJU-XZJROXQQSA-N -2 3 410.467 2.124 20 0 HEADHL CCOc1ccc(S(=O)(=O)[N-]C(=O)Cc2c(C)nc(C)[n-]c2=O)c2ccccc12 ZINC000744260918 1077353161 /nfs/dbraw/zinc/35/31/61/1077353161.db2.gz RVKRMHOETYMTRE-UHFFFAOYSA-N -2 3 415.471 2.399 20 0 HEADHL Cc1nc(-c2cccnc2)[n-]c(=O)c1CC(=O)N[C@@H](C(=O)[O-])c1cc(F)ccc1F ZINC000761586923 939067330 /nfs/dbraw/zinc/06/73/30/939067330.db2.gz XDCSHTMTMODOES-QGZVFWFLSA-N -2 3 414.368 2.315 20 0 HEADHL O=C([O-])[C@@]1(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3F)cc2)CCSC1 ZINC000539603563 939283489 /nfs/dbraw/zinc/28/34/89/939283489.db2.gz GGCCHLOTEAKRGA-GOSISDBHSA-N -2 3 424.475 2.317 20 0 HEADHL COc1ccc([C@@H](NC(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)C(=O)[O-])cc1Cl ZINC000569301435 939373891 /nfs/dbraw/zinc/37/38/91/939373891.db2.gz ATUYEQYYNXQEHB-CQSZACIVSA-N -2 3 403.778 2.180 20 0 HEADHL O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(N3CCSCC3)cc2)c1 ZINC000741655396 1076577890 /nfs/dbraw/zinc/57/78/90/1076577890.db2.gz XIAFAPGCWGEBGW-UHFFFAOYSA-N -3 3 422.484 2.437 20 0 HEADHL CS(=O)(=O)[N-]c1ccccc1[N-]S(=O)(=O)c1cc(Cl)c(F)c(C(=O)[O-])c1 ZINC000767737987 1080058987 /nfs/dbraw/zinc/05/89/87/1080058987.db2.gz OGCVNYGBJQWMKY-UHFFFAOYSA-N -3 3 422.843 2.350 20 0 HEADHL CCCCCCn1cc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2C)c(=O)[nH]c1=O ZINC000769620967 1081177791 /nfs/dbraw/zinc/17/77/91/1081177791.db2.gz JBXCHOZDUTZBKP-UHFFFAOYSA-N -2 3 409.464 2.337 20 0 HEADHL CC(C)[N-]S(=O)(=O)c1cc(C(=O)N[C@@](C)(C(=O)[O-])c2ccccc2)ccc1F ZINC000766961737 939082587 /nfs/dbraw/zinc/08/25/87/939082587.db2.gz IWCPPKYXCQHKLP-LJQANCHMSA-N -2 3 408.451 2.242 20 0 HEADHL O=C([O-])[C@@H](NC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O)c1ccc(Br)cc1 ZINC000580028455 939766806 /nfs/dbraw/zinc/76/68/06/939766806.db2.gz XJGSZNGJUOIQKG-ZDUSSCGKSA-N -2 3 418.203 2.280 20 0 HEADHL NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)c(C(=O)[O-])c2)c(F)c1 ZINC000745999042 1078726374 /nfs/dbraw/zinc/72/63/74/1078726374.db2.gz YNLRCSKIVOIPKY-UHFFFAOYSA-N -2 3 417.212 2.186 20 0 HEADHL C[C@@H]1COCCN1c1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])c(F)c2)cc1 ZINC000737762129 1075924616 /nfs/dbraw/zinc/92/46/16/1075924616.db2.gz ZTDIZFNUESQYAW-CYBMUJFWSA-N -2 3 424.450 2.315 20 0 HEADHL COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(O)cc2C)cc1N1CCOC1=O ZINC000743266151 1077018921 /nfs/dbraw/zinc/01/89/21/1077018921.db2.gz IVDWZNKOZMDWFC-UHFFFAOYSA-N -2 3 422.415 2.165 20 0 HEADHL O=C([O-])[C@@]1(F)CCN(C(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)C1 ZINC000767219002 1079745257 /nfs/dbraw/zinc/74/52/57/1079745257.db2.gz RTNACHWAGFXRML-GOSISDBHSA-N -2 3 410.398 2.265 20 0 HEADHL Cc1c(Cl)cccc1C(=O)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000786469734 1080613183 /nfs/dbraw/zinc/61/31/83/1080613183.db2.gz CMUVOYNOXSCNTC-UHFFFAOYSA-N -2 3 420.871 2.278 20 0 HEADHL CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)N2CCC[C@H](CC(=O)[O-])C2)ccc1F ZINC000769525788 1081109045 /nfs/dbraw/zinc/10/90/45/1081109045.db2.gz IFZUCRKJXHMQHY-GFCCVEGCSA-N -2 3 400.472 2.229 20 0 HEADHL O=C([O-])[C@]1(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)CCSC1 ZINC000539607867 939286293 /nfs/dbraw/zinc/28/62/93/939286293.db2.gz BTAVNAPOPLJVAH-SFHVURJKSA-N -2 3 424.475 2.317 20 0 HEADHL O=C([O-])[C@H](NC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O)c1ccc(OC(F)F)cc1 ZINC000580394633 939770304 /nfs/dbraw/zinc/77/03/04/939770304.db2.gz YGCPZIFFDOWEDN-CYBMUJFWSA-N -2 3 405.313 2.119 20 0 HEADHL O=C([O-])C1CCN(C(=O)c2cc(S(=O)(=O)[N-]C3CC3)c(Cl)cc2Cl)CC1 ZINC000746337626 1078864264 /nfs/dbraw/zinc/86/42/64/1078864264.db2.gz GMCUSMOLVMFVMW-UHFFFAOYSA-N -2 3 421.302 2.371 20 0 HEADHL C[C@@H](CN(C)C(=O)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl)C(=O)[O-] ZINC000746373742 1078881202 /nfs/dbraw/zinc/88/12/02/1078881202.db2.gz GSWGEBOGLSLVGX-QMMMGPOBSA-N -2 3 409.291 2.227 20 0 HEADHL CC(C)[N-]S(=O)(=O)c1cc(C(=O)N2[C@H](C(=O)[O-])C[C@@H]3CCCC[C@@H]32)ccc1F ZINC000766826188 1079411183 /nfs/dbraw/zinc/41/11/83/1079411183.db2.gz LTPLESZNZTXJRV-RCBQFDQVSA-N -2 3 412.483 2.370 20 0 HEADHL C[C@H]1COCCN1c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1 ZINC000737761061 1075924599 /nfs/dbraw/zinc/92/45/99/1075924599.db2.gz STJRPWDXPCIIIN-LBPRGKRZSA-N -3 3 420.443 2.109 20 0 HEADHL CS(=O)(=O)c1cc(S(=O)(=O)[N-]c2cc(F)cc(C(=O)[O-])c2F)ccc1F ZINC000740700693 1076226508 /nfs/dbraw/zinc/22/65/08/1076226508.db2.gz AJMMUGMDJGPLSB-UHFFFAOYSA-N -2 3 409.363 2.006 20 0 HEADHL COc1ccc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cc1N1CCOC1=O ZINC000743266716 1077018686 /nfs/dbraw/zinc/01/86/86/1077018686.db2.gz QBQZYIYHPMJMLV-UHFFFAOYSA-N -2 3 410.379 2.290 20 0 HEADHL CCS(=O)(=O)[N-]c1ccc(NC(=O)N[C@H](C(=O)[O-])c2ccccc2)cc1OC ZINC000582505675 939785200 /nfs/dbraw/zinc/78/52/00/939785200.db2.gz PKLGTBVWEPBUOZ-INIZCTEOSA-N -2 3 407.448 2.404 20 0 HEADHL CCOC(=O)c1nc(C2CCN(C(=O)c3ccc4[n-]c(=S)oc4c3)CC2)n[n-]1 ZINC000769765980 1078545848 /nfs/dbraw/zinc/54/58/48/1078545848.db2.gz CQQJRTHJCUNQAV-UHFFFAOYSA-N -2 3 401.448 2.431 20 0 HEADHL CCOC(=O)c1nnc(C2CCN(C(=O)c3ccc4[n-]c(=S)oc4c3)CC2)[n-]1 ZINC000769765980 1078545852 /nfs/dbraw/zinc/54/58/52/1078545852.db2.gz CQQJRTHJCUNQAV-UHFFFAOYSA-N -2 3 401.448 2.431 20 0 HEADHL Cn1cc(S(=O)(=O)[N-][C@H](CC(=O)[O-])c2cccc(Br)c2)nc1Cl ZINC000769823292 1078561676 /nfs/dbraw/zinc/56/16/76/1078561676.db2.gz RLWMFWPUUWNMTL-SNVBAGLBSA-N -2 3 422.688 2.330 20 0 HEADHL C[C@@H]1COCCN1c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1 ZINC000737761058 1075924802 /nfs/dbraw/zinc/92/48/02/1075924802.db2.gz STJRPWDXPCIIIN-GFCCVEGCSA-N -3 3 420.443 2.109 20 0 HEADHL Cc1noc(C)c1C[N-]C(=O)C(F)(F)C(F)(F)C(=O)[N-]Cc1c(C)noc1C ZINC000742584019 1076853417 /nfs/dbraw/zinc/85/34/17/1076853417.db2.gz REHMUOOWZPQLSJ-UHFFFAOYSA-N -2 3 406.336 2.099 20 0 HEADHL O=C([O-])c1cccc(CNC(=O)c2c(F)ccc(S(=O)(=O)[N-]C3CC3)c2F)c1 ZINC000767099119 1079657206 /nfs/dbraw/zinc/65/72/06/1079657206.db2.gz SMWJEEYRTPMMDG-UHFFFAOYSA-N -2 3 410.398 2.034 20 0 HEADHL Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])sc2Br)cn(C)c1=O ZINC000767749931 1080067161 /nfs/dbraw/zinc/06/71/61/1080067161.db2.gz ZSJFGRLOMNQLRN-UHFFFAOYSA-N -2 3 407.267 2.017 20 0 HEADHL CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)OCc3n[nH]c(=O)[n-]3)c2)cc1 ZINC000785487267 1079119031 /nfs/dbraw/zinc/11/90/31/1079119031.db2.gz MIUAVAVTHUKSAD-UHFFFAOYSA-N -2 3 418.431 2.067 20 0 HEADHL CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])ccc1F ZINC000766812957 1079402895 /nfs/dbraw/zinc/40/28/95/1079402895.db2.gz BUHYQZYFABBVGF-MRXNPFEDSA-N -2 3 422.478 2.328 20 0 HEADHL CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)c1 ZINC000768055470 1080297119 /nfs/dbraw/zinc/29/71/19/1080297119.db2.gz LYSRAAJYARLVCZ-UHFFFAOYSA-N -2 3 424.269 2.498 20 0 HEADHL Cn1cc([C@@H](CNC(=O)c2ccc([O-])c(F)c2)NC(=O)c2ccc([O-])c(F)c2)cn1 ZINC000768322673 1080484600 /nfs/dbraw/zinc/48/46/00/1080484600.db2.gz KZTAAYHJXSVVMV-MRXNPFEDSA-N -2 3 416.384 2.011 20 0 HEADHL CC(C)C[N-]S(=O)(=O)c1cc(C(=O)N2CC[C@H](C(=O)[O-])C2)c(Cl)cc1Cl ZINC000769511647 1081103132 /nfs/dbraw/zinc/10/31/32/1081103132.db2.gz JXAMWXHTTMRQOT-JTQLQIEISA-N -2 3 423.318 2.474 20 0 HEADHL C[N-]S(=O)(=O)c1cc(C(=O)N[C@H](C(=O)[O-])c2ccc3ccccc3c2)c(C)o1 ZINC000431886038 939169253 /nfs/dbraw/zinc/16/92/53/939169253.db2.gz WOFOPZFQCPCMCH-KRWDZBQOSA-N -2 3 402.428 2.205 20 0 HEADHL CCS(=O)(=O)[N-]c1ccc(NC(=O)N[C@@H](C(=O)[O-])c2cccs2)cc1OC ZINC000570048818 939380210 /nfs/dbraw/zinc/38/02/10/939380210.db2.gz PITUWSRKEZYWPG-CQSZACIVSA-N -2 3 413.477 2.466 20 0 HEADHL CCS(=O)(=O)[N-]c1ccc(NC(=O)N[C@@H](C(=O)[O-])c2ccc(O)cc2)cc1OC ZINC000577273505 939746048 /nfs/dbraw/zinc/74/60/48/939746048.db2.gz VZUNFIKXGZPXJN-MRXNPFEDSA-N -2 3 423.447 2.110 20 0 HEADHL O=C(Nc1ccc([O-])c(C(=O)NC2(c3nnn[n-]3)CCCC2)c1)OCC(F)(F)F ZINC000769871634 1078638020 /nfs/dbraw/zinc/63/80/20/1078638020.db2.gz KVYXNJZQKVHBKW-UHFFFAOYSA-N -2 3 414.344 2.215 20 0 HEADHL COc1cccc([N-]S(=O)(=O)c2ccc(N3C[C@@H](C(=O)[O-])CC3=O)cc2)c1F ZINC000769889879 1078645214 /nfs/dbraw/zinc/64/52/14/1078645214.db2.gz KUCFBIXRKRTUAK-NSHDSACASA-N -2 3 408.407 2.073 20 0 HEADHL Cc1ccc(N2CCOC2=O)cc1[N-]S(=O)(=O)c1ccc(OCC(=O)[O-])cc1 ZINC000743268151 1077019528 /nfs/dbraw/zinc/01/95/28/1077019528.db2.gz FTUZSXRXPGFZAP-UHFFFAOYSA-N -2 3 406.416 2.216 20 0 HEADHL CCCCCCn1cc(S(=O)(=O)[N-]c2ccc(C)cc2C(=O)[O-])c(=O)[nH]c1=O ZINC000772568729 1079968858 /nfs/dbraw/zinc/96/88/58/1079968858.db2.gz MWTZNRZONKPMHT-UHFFFAOYSA-N -2 3 409.464 2.337 20 0 HEADHL Cc1cc([N-]S(=O)(=O)c2cc(Cl)c(F)c(C(=O)[O-])c2)ccc1-n1cnnn1 ZINC000767736590 1080059002 /nfs/dbraw/zinc/05/90/02/1080059002.db2.gz KYLAIKUJORQLIA-UHFFFAOYSA-N -2 3 411.802 2.262 20 0 HEADHL C[C@@H](CC(=O)Nc1ccccc1CC(=O)[O-])[N-]S(=O)(=O)c1cccnc1Cl ZINC000769504387 1081100038 /nfs/dbraw/zinc/10/00/38/1081100038.db2.gz XJWTXLXSFKOSIA-NSHDSACASA-N -2 3 411.867 2.058 20 0 HEADHL CS(=O)(=O)[N-]c1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1Cl ZINC000746351709 1078870031 /nfs/dbraw/zinc/87/00/31/1078870031.db2.gz YXQFTHWQKYAUQK-UHFFFAOYSA-N -3 3 422.843 2.350 20 0 HEADHL Cc1cc(C(=O)NC2CCN(c3ccc(N(C)C)cc3)CC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000746303939 1079139283 /nfs/dbraw/zinc/13/92/83/1079139283.db2.gz DSWLEAIPBRYJSJ-UHFFFAOYSA-N -2 3 422.489 2.209 20 0 HEADHL Cn1cnc(S(=O)(=O)[N-]c2ccc(F)c(S(=O)(=O)[N-]C(C)(C)C)c2)c1Cl ZINC000740813142 1076261737 /nfs/dbraw/zinc/26/17/37/1076261737.db2.gz UXPDOBYSQZOUHQ-UHFFFAOYSA-N -2 3 424.907 2.090 20 0 HEADHL CC(C)(C)OC(=O)CC[C@@H]([N-]S(=O)(=O)c1cnc(Cl)c(Cl)c1)C(=O)[O-] ZINC000772197363 1079757301 /nfs/dbraw/zinc/75/73/01/1079757301.db2.gz DEVAXNNYHLKPAL-SNVBAGLBSA-N -2 3 413.279 2.242 20 0 HEADHL 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