smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Cn1cnc(-c2nn[nH]n2)n1)NNc1ccccc1F ZINC000826425682 607339411 /nfs/dbraw/zinc/33/94/11/607339411.db2.gz OLHHITKVECGNON-UHFFFAOYSA-N 0 1 303.261 -0.259 20 50 DBGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NNc1c(F)cccc1F ZINC000826425696 607358535 /nfs/dbraw/zinc/35/85/35/607358535.db2.gz PCRDRAPNFAOHSU-UHFFFAOYSA-N 0 1 321.251 -0.120 20 50 DBGDMN C[NH+](C)CC(=O)NNC(=O)C[C@@H](Cc1ccccc1)NC(=O)[O-] ZINC000828010051 603559628 /nfs/dbraw/zinc/55/96/28/603559628.db2.gz QWCUOULMFGZJHY-GFCCVEGCSA-N 0 1 322.365 -0.036 20 50 DBGDMN C[C@H](NC(=O)[O-])[C@H]1CCC[N@H+](CC(=O)NNC(=O)C2CC2)C1 ZINC000825264338 604185195 /nfs/dbraw/zinc/18/51/95/604185195.db2.gz JJWZDHUCKMLQHE-ONGXEEELSA-N 0 1 312.370 -0.088 20 50 DBGDMN C[C@H](NC(=O)[O-])[C@H]1CCC[N@@H+](CC(=O)NNC(=O)C2CC2)C1 ZINC000825264338 604185197 /nfs/dbraw/zinc/18/51/97/604185197.db2.gz JJWZDHUCKMLQHE-ONGXEEELSA-N 0 1 312.370 -0.088 20 50 DBGDMN O=C([O-])N[C@@H]1CCC[C@@H]2C[N@@H+](CC(=O)NNC(=O)C3CC3)C[C@@H]21 ZINC000834191021 605459931 /nfs/dbraw/zinc/45/99/31/605459931.db2.gz YMOPGLFYMBCFAN-GRYCIOLGSA-N 0 1 324.381 -0.088 20 50 DBGDMN Cc1ncc(C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)[nH]1 ZINC000737467329 945072817 /nfs/dbraw/zinc/07/28/17/945072817.db2.gz ANAKKHCLQBRJNH-UHFFFAOYSA-N 0 1 312.293 -0.027 20 50 DBGDMN CC(C)N(C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000735857233 944706793 /nfs/dbraw/zinc/70/67/93/944706793.db2.gz PSOVGNPFOJDUAR-UHFFFAOYSA-N 0 1 317.353 -0.032 20 50 DBGDMN CC[C@@H](C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)N(C)C ZINC000820842271 945567677 /nfs/dbraw/zinc/56/76/77/945567677.db2.gz LJCXHUVUZRQJSM-NSHDSACASA-N 0 1 317.353 -0.032 20 50 DBGDMN CC[C@H](C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)N(C)C ZINC000820842135 945567895 /nfs/dbraw/zinc/56/78/95/945567895.db2.gz KFSQZZFQQBBVRU-LLVKDONJSA-N 0 1 317.353 -0.032 20 50 DBGDMN Cc1cc(C)[nH]c(=NNC(=O)Cn2cnc(-c3nn[nH]n3)n2)n1 ZINC000822198737 945982645 /nfs/dbraw/zinc/98/26/45/945982645.db2.gz IKBFYYZBQOVYJX-UHFFFAOYSA-N 0 1 315.301 -0.992 20 50 DBGDMN O=C(NNC(=O)[C@H]1COCCO1)c1cc(-c2nn[nH]n2)cs1 ZINC000823273142 946375604 /nfs/dbraw/zinc/37/56/04/946375604.db2.gz FUASNMGISRCDIC-SSDOTTSWSA-N 0 1 324.322 -0.895 20 50 DBGDMN C[C@@H]1C[N@H+](CCC(=O)NNC(=O)C(C)(C)C(=O)[O-])C[C@H](C)O1 ZINC001589394892 954357875 /nfs/dbraw/zinc/35/78/75/954357875.db2.gz CTPGOVDOQVMICV-AOOOYVTPSA-N 0 1 315.370 -0.256 20 50 DBGDMN CCC(=O)NNC(=O)[C@@H](C)[N@H+]1CC[C@@](COC)(C(=O)[O-])C1 ZINC001603486269 973409415 /nfs/dbraw/zinc/40/94/15/973409415.db2.gz ITYBGZRDRAQELC-NOZJJQNGSA-N 0 1 301.343 -0.645 20 50 DBGDMN O=C([O-])[C@@H]1C[C@@H](O)C[N@@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000401839380 973438570 /nfs/dbraw/zinc/43/85/70/973438570.db2.gz SEVYHRVVNSFYOH-VXGBXAGGSA-N 0 1 321.333 -0.785 20 50 DBGDMN O=C([O-])[C@@H]1C[C@@H](O)C[N@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000401839380 973438577 /nfs/dbraw/zinc/43/85/77/973438577.db2.gz SEVYHRVVNSFYOH-VXGBXAGGSA-N 0 1 321.333 -0.785 20 50 DBGDMN COC[C@]1(C(=O)[O-])CC[N@@H+](CC(=O)NNC(=O)C(C)C)C1 ZINC001604541918 973528302 /nfs/dbraw/zinc/52/83/02/973528302.db2.gz MPEUFWBMGYCAHW-ZDUSSCGKSA-N 0 1 301.343 -0.787 20 50 DBGDMN CCC(=O)NNC(=O)[C@H](C)[NH2+][C@H](Cc1cncs1)C(=O)[O-] ZINC001594712538 987177198 /nfs/dbraw/zinc/17/71/98/987177198.db2.gz QPSJIDISDHXXTD-IONNQARKSA-N 0 1 314.367 -0.326 20 50 DBGDMN C[NH+]1CCN(C(=O)NNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1 ZINC001598610551 993762996 /nfs/dbraw/zinc/76/29/96/993762996.db2.gz QXQNKTOSKXZNHL-WDEREUQCSA-N 0 1 312.370 -0.134 20 50 DBGDMN C[C@@H]1C[N@@H+](CCC(=O)[O-])CCN1CC(=O)NNC(=O)C1CC1 ZINC000833629557 605198458 /nfs/dbraw/zinc/19/84/58/605198458.db2.gz WXDNDOCGUREGAO-SNVBAGLBSA-N 0 1 312.370 -0.975 20 50 DBGDMN Cc1ncc(C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)[nH]1 ZINC000737467701 945073129 /nfs/dbraw/zinc/07/31/29/945073129.db2.gz ILQFORXSBKKEPZ-UHFFFAOYSA-N 0 1 312.293 -0.027 20 50 DBGDMN C[C@@H](C(=O)NN=c1ccc(-c2nn[nH]n2)c[nH]1)S(C)(=O)=O ZINC001573729052 948565241 /nfs/dbraw/zinc/56/52/41/948565241.db2.gz FNYHIITZFFIAKB-LURJTMIESA-N 0 1 311.327 -0.862 20 50 DBGDMN O=C([O-])CN1CC[C@H]([N@@H+]2C[C@@H]3[C@@H](Br)[C@@H]3C2)C1=O ZINC001595073582 951614977 /nfs/dbraw/zinc/61/49/77/951614977.db2.gz APGUPXXPAKWLRR-PYHGXSLLSA-N 0 1 303.156 -0.003 20 50 DBGDMN C[NH+]1CCN(C(=O)NNC(=O)c2coc(C=CC(=O)[O-])c2)CC1 ZINC001593780635 954652294 /nfs/dbraw/zinc/65/22/94/954652294.db2.gz AGCFGDNHAFVFBI-IHWYPQMZSA-N 0 1 322.321 -0.021 20 50 DBGDMN CC(C)C(=O)NNC(=O)CN1CC[N@@H+](CCC(=O)[O-])C[C@@H]1C ZINC001590939533 990975887 /nfs/dbraw/zinc/97/58/87/990975887.db2.gz YQPPIDHNARGKJV-NSHDSACASA-N 0 1 314.386 -0.729 20 50 DBGDMN CS(=O)(=O)CC(=O)NN=C1CC[NH+](CCC(=O)[O-])CC1 ZINC001599747258 991945337 /nfs/dbraw/zinc/94/53/37/991945337.db2.gz MSGRWFQJLJRBKA-UHFFFAOYSA-N 0 1 305.356 -0.926 20 50 DBGDMN C[NH+]1CCN(C(=O)NNC(=O)c2ccc(C(=O)[O-])cc2)CC1 ZINC001598609035 993732427 /nfs/dbraw/zinc/73/24/27/993732427.db2.gz JQDRQYRJSXRHKB-UHFFFAOYSA-N 0 1 306.322 -0.013 20 50 DBGDMN C[NH+]1CCN(C(=O)NNC(=O)C=Cc2ccc(C(=O)[O-])o2)CC1 ZINC001598611580 993783110 /nfs/dbraw/zinc/78/31/10/993783110.db2.gz YHPWEGHPLSEFQL-HWKANZROSA-N 0 1 322.321 -0.021 20 50 DBGDMN C[N@H+]1CCN(CC(=O)NNC(=O)C(C)(C)C)C[C@@H](C(=O)[O-])C1 ZINC001598614637 993856486 /nfs/dbraw/zinc/85/64/86/993856486.db2.gz ASNMQIILPLIIOA-JTQLQIEISA-N 0 1 314.386 -0.872 20 50 DBGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NNc1ccc(F)cc1F ZINC000826425492 607374187 /nfs/dbraw/zinc/37/41/87/607374187.db2.gz GPYMPLVCMSGWAC-UHFFFAOYSA-N 0 1 321.251 -0.120 20 50 DBGDMN CC(C)(C)C(=O)NNC(=O)C[N@@H+]1CC[C@H](CNC(=O)[O-])C1 ZINC000823754939 603556019 /nfs/dbraw/zinc/55/60/19/603556019.db2.gz UTORPHWBNCAGNK-SECBINFHSA-N 0 1 300.359 -0.231 20 50 DBGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+]1CC[C@H](CNC(=O)[O-])C1 ZINC000823754939 603556025 /nfs/dbraw/zinc/55/60/25/603556025.db2.gz UTORPHWBNCAGNK-SECBINFHSA-N 0 1 300.359 -0.231 20 50 DBGDMN O=C([O-])N[C@@H]1CCC[C@H]2C[N@@H+](CC(=O)NNC(=O)C3CC3)C[C@H]21 ZINC000834191025 605460424 /nfs/dbraw/zinc/46/04/24/605460424.db2.gz YMOPGLFYMBCFAN-QJPTWQEYSA-N 0 1 324.381 -0.088 20 50 DBGDMN O=C([O-])CN1CC[C@@H]([N@@H+]2C[C@@H]3[C@@H](Br)[C@@H]3C2)C1=O ZINC001595073581 951614185 /nfs/dbraw/zinc/61/41/85/951614185.db2.gz APGUPXXPAKWLRR-JIOCBJNQSA-N 0 1 303.156 -0.003 20 50 DBGDMN C[NH+](C)CC(=O)NNC(=O)Nc1ccn(C(C)(C)C(=O)[O-])n1 ZINC001593691831 954041539 /nfs/dbraw/zinc/04/15/39/954041539.db2.gz AYCYMRUFHSURDS-UHFFFAOYSA-N 0 1 312.330 -0.583 20 50 DBGDMN C[NH+](C)CC(=O)NNC(=O)C(=O)Nc1ccccc1C(=O)[O-] ZINC001593692056 954046393 /nfs/dbraw/zinc/04/63/93/954046393.db2.gz NTSUWQGRLGSGML-UHFFFAOYSA-N 0 1 308.294 -0.968 20 50 DBGDMN N#Cc1cccc(C(=O)NNC(=O)C[N@H+]2CC[C@H](C(=O)[O-])C2)c1 ZINC000819106409 955433378 /nfs/dbraw/zinc/43/33/78/955433378.db2.gz OLPKSRZQCPXSQM-LBPRGKRZSA-N 0 1 316.317 -0.274 20 50 DBGDMN N#Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CC[C@H](C(=O)[O-])C2)c1 ZINC000819106409 955433383 /nfs/dbraw/zinc/43/33/83/955433383.db2.gz OLPKSRZQCPXSQM-LBPRGKRZSA-N 0 1 316.317 -0.274 20 50 DBGDMN CCC(=O)NNC(=O)[C@H](C)[N@H+]1CC[C@@](COC)(C(=O)[O-])C1 ZINC001603486271 973409928 /nfs/dbraw/zinc/40/99/28/973409928.db2.gz ITYBGZRDRAQELC-TVQRCGJNSA-N 0 1 301.343 -0.645 20 50 DBGDMN C[C@H](NC(=O)[O-])C(=O)NNC(=O)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000739180944 978620124 /nfs/dbraw/zinc/62/01/24/978620124.db2.gz HHJAMWJZUZQHMM-AEJSXWLSSA-N 0 1 316.358 -0.711 20 50 DBGDMN C[NH+](C)CC(=O)NNC(=O)Nc1nnc(CCC(=O)[O-])s1 ZINC001598196772 990802810 /nfs/dbraw/zinc/80/28/10/990802810.db2.gz KOHYJMXVAHCNNV-UHFFFAOYSA-N 0 1 316.343 -0.730 20 50 DBGDMN CC(C)C(=O)NNC(=O)C[NH2+][C@H](C[C@H]1CCCO1)C(=O)[O-] ZINC001590939549 990976038 /nfs/dbraw/zinc/97/60/38/990976038.db2.gz ZKTWNDYQMDZNBK-NXEZZACHSA-N 0 1 301.343 -0.598 20 50 DBGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1C[C@H](O)C[C@@H](C(=O)[O-])C1 ZINC001591111444 991770749 /nfs/dbraw/zinc/77/07/49/991770749.db2.gz NKXJUVLTSFSBRZ-HBNTYKKESA-N 0 1 315.370 -0.664 20 50 DBGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@H](O)C[C@@H](C(=O)[O-])C1 ZINC001591111444 991770759 /nfs/dbraw/zinc/77/07/59/991770759.db2.gz NKXJUVLTSFSBRZ-HBNTYKKESA-N 0 1 315.370 -0.664 20 50 DBGDMN C[NH+]1CCN(C(=O)NNC(=O)[C@H]2CCC[C@@H](C(=O)[O-])C2)CC1 ZINC001598606393 993667930 /nfs/dbraw/zinc/66/79/30/993667930.db2.gz CJYWSKZJXZCILP-WDEREUQCSA-N 0 1 312.370 -0.134 20 50 DBGDMN C[NH+]1CCN(C(=O)NNC(=O)c2ccnc(C(=O)[O-])c2)CC1 ZINC001598609757 993745102 /nfs/dbraw/zinc/74/51/02/993745102.db2.gz NCAMTDZQUYYBIE-UHFFFAOYSA-N 0 1 307.310 -0.618 20 50 DBGDMN C[C@H](C[N@@H+](C)CC(=O)NNC(=O)c1cccc(C#N)c1)C(=O)[O-] ZINC000827442247 601010768 /nfs/dbraw/zinc/01/07/68/601010768.db2.gz HEDLHXCVHNXQBR-SNVBAGLBSA-N 0 1 318.333 -0.028 20 50 DBGDMN N#Cc1cccc(NNC(=O)Cn2cnc(-c3nn[nH]n3)n2)c1 ZINC000826387130 607728039 /nfs/dbraw/zinc/72/80/39/607728039.db2.gz HPJLLCUGGBFCGW-UHFFFAOYSA-N 0 1 310.281 -0.527 20 50 DBGDMN C[NH+](C)CC(=O)NNC(=O)C[C@H]1CSCCN1C(=O)[O-] ZINC000828010050 605897881 /nfs/dbraw/zinc/89/78/81/605897881.db2.gz QVWSUWQXMCOLHT-QMMMGPOBSA-N 0 1 304.372 -0.819 20 50 DBGDMN O=C([O-])[C@H]1C[C@H](O)C[N@@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000401839379 973438118 /nfs/dbraw/zinc/43/81/18/973438118.db2.gz SEVYHRVVNSFYOH-RYUDHWBXSA-N 0 1 321.333 -0.785 20 50 DBGDMN O=C([O-])[C@H]1C[C@H](O)C[N@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000401839379 973438122 /nfs/dbraw/zinc/43/81/22/973438122.db2.gz SEVYHRVVNSFYOH-RYUDHWBXSA-N 0 1 321.333 -0.785 20 50 DBGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@H](C(=O)[O-])C[C@H](O)C1 ZINC001591111438 991770638 /nfs/dbraw/zinc/77/06/38/991770638.db2.gz NKXJUVLTSFSBRZ-AXFHLTTASA-N 0 1 315.370 -0.664 20 50 DBGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1C[C@H](C(=O)[O-])C[C@H](O)C1 ZINC001591111438 991770648 /nfs/dbraw/zinc/77/06/48/991770648.db2.gz NKXJUVLTSFSBRZ-AXFHLTTASA-N 0 1 315.370 -0.664 20 50 DBGDMN C[NH+]1CCN(C(=O)NNC(=O)[C@@H]2CCC[C@@H](C(=O)[O-])C2)CC1 ZINC001598606390 993668087 /nfs/dbraw/zinc/66/80/87/993668087.db2.gz CJYWSKZJXZCILP-GHMZBOCLSA-N 0 1 312.370 -0.134 20 50 DBGDMN C[N@H+]1CCN(CC(=O)NNC(=O)C(C)(C)C)C[C@H](C(=O)[O-])C1 ZINC001598614639 993856028 /nfs/dbraw/zinc/85/60/28/993856028.db2.gz ASNMQIILPLIIOA-SNVBAGLBSA-N 0 1 314.386 -0.872 20 50 DBGDMN C[N@H+]1C[C@@H](CNC(=O)NNC(=O)C(=O)[O-])[C@H](c2ccccc2)C1 ZINC001598628534 994138111 /nfs/dbraw/zinc/13/81/11/994138111.db2.gz GVYWLWSTRFWCOM-NEPJUHHUSA-N 0 1 320.349 -0.253 20 50 DBGDMN N#Cc1ccc(NNC(=O)Cn2cnc(-c3nn[nH]n3)n2)cc1 ZINC000826386265 607350526 /nfs/dbraw/zinc/35/05/26/607350526.db2.gz WRUMLAZCXBVTNS-UHFFFAOYSA-N 0 1 310.281 -0.527 20 50 DBGDMN C[C@@H]1CC[C@H](C)[N@@H+]1CC(=O)NNC(=O)NCCNC(=O)[O-] ZINC000825873254 603803064 /nfs/dbraw/zinc/80/30/64/603803064.db2.gz SRDNYHKKKFSBNU-DTORHVGOSA-N 0 1 301.347 -0.543 20 50 DBGDMN C[C@@H](C(=O)NNC(=O)NC1CCN(C(=O)[O-])CC1)[NH+](C)C ZINC000829784537 604154882 /nfs/dbraw/zinc/15/48/82/604154882.db2.gz WPLLDPJWCQAXIY-QMMMGPOBSA-N 0 1 301.347 -0.591 20 50 DBGDMN 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