smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@@H](C)n1cncn1)CC2 ZINC000217706709 376596249 /nfs/dbraw/zinc/59/62/49/376596249.db2.gz AQNFANCDYNAXGK-SECBINFHSA-N 0 0 302.338 -0.142 50 70 DBIARN CCn1cc(S(=O)(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N(C)C)cn1 ZINC000218513899 376608681 /nfs/dbraw/zinc/60/86/81/376608681.db2.gz VYEHHUHQPSXJIK-YVECIDJPSA-N 0 0 314.411 -0.101 50 70 DBIARN O=C(N[C@@H]1CCOC[C@H]1O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000218354606 376606396 /nfs/dbraw/zinc/60/63/96/376606396.db2.gz GVHVBMGERAFHKL-MWLCHTKSSA-N 0 0 305.290 -0.904 50 70 DBIARN O=C(CN1CCNC(=O)C1)NCc1nc2cc(F)ccc2[nH]1 ZINC000216906236 376575292 /nfs/dbraw/zinc/57/52/92/376575292.db2.gz UXLIITUMSPXCOZ-UHFFFAOYSA-N 0 0 305.313 -0.250 50 70 DBIARN O=C(CN1CCOC1=O)N1CCCO[C@@H](Cn2cccn2)C1 ZINC000217203460 376581679 /nfs/dbraw/zinc/58/16/79/376581679.db2.gz GQWSBITUWGJFIQ-GFCCVEGCSA-N 0 0 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/nfs/dbraw/zinc/57/54/98/376575498.db2.gz XEPSURAXRYXHDQ-UHFFFAOYSA-N 0 0 303.326 -0.918 50 70 DBIARN Cc1cc(=O)n(CCN2CCn3nc(CO)cc3C2)c(=O)[nH]1 ZINC000217042367 376577458 /nfs/dbraw/zinc/57/74/58/376577458.db2.gz OZLSMDYEEQIEET-UHFFFAOYSA-N 0 0 305.338 -0.950 50 70 DBIARN Nc1nc(CCCNC(=O)c2c[nH]nc2-n2cnnn2)cs1 ZINC000217087538 376578604 /nfs/dbraw/zinc/57/86/04/376578604.db2.gz FWXSTECOSWKDAF-UHFFFAOYSA-N 0 0 319.354 -0.213 50 70 DBIARN COc1ncc(C(=O)N2CCn3nc(CO)cc3C2)nc1OC ZINC000217209609 376582608 /nfs/dbraw/zinc/58/26/08/376582608.db2.gz SIBITDDHIHFGBM-UHFFFAOYSA-N 0 0 319.321 -0.161 50 70 DBIARN COc1ccnc(N2CCN(C(=O)CCn3cnnn3)CC2)n1 ZINC000217649299 376593352 /nfs/dbraw/zinc/59/33/52/376593352.db2.gz YIHPGNGCKNYIBK-UHFFFAOYSA-N 0 0 318.341 -0.789 50 70 DBIARN COc1c2c(c(S(N)(=O)=O)c3c1C(=O)N(C)CC3)OCO2 ZINC000218052956 294906838 /nfs/dbraw/zinc/90/68/38/294906838.db2.gz CQMFBIQWSFAHIP-UHFFFAOYSA-N 0 0 314.319 -0.301 50 70 biogenic DBIARN Nc1nc(CC(=O)N2CCCn3nc(CO)cc3C2)cc(=O)[nH]1 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O=C(CN1CCn2nc(CO)cc2C1)NCc1ccccn1 ZINC000216920525 376575445 /nfs/dbraw/zinc/57/54/45/376575445.db2.gz KIVLTBUKBNTELW-UHFFFAOYSA-N 0 0 301.350 -0.098 50 70 DBIARN Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N(C)[C@@H](C)c1ccncn1 ZINC000217005308 376577736 /nfs/dbraw/zinc/57/77/36/376577736.db2.gz IMDASISOCJXDPE-VIFPVBQESA-N 0 0 303.322 -0.076 50 70 DBIARN COC[C@@H]1[C@H](NC(=O)c2ccn3nnnc3c2)[C@@H]2CCO[C@H]12 ZINC000218772010 376612211 /nfs/dbraw/zinc/61/22/11/376612211.db2.gz QUVZNLPAUROZQN-YGNMPJRFSA-N 0 0 303.322 -0.096 50 70 DBIARN Cc1nnnn1-c1ccccc1C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000218452044 382644581 /nfs/dbraw/zinc/64/45/81/382644581.db2.gz RPJYRMCUBAOGIK-SNVBAGLBSA-N 0 0 321.362 -0.112 50 70 DBIARN Cc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@H](C)n1cncn1)CC2 ZINC000217706795 376596283 /nfs/dbraw/zinc/59/62/83/376596283.db2.gz AQNFANCDYNAXGK-VIFPVBQESA-N 0 0 302.338 -0.142 50 70 DBIARN Cn1cnc(S(=O)(=O)N2CCCn3nc(CO)cc3C2)c1 ZINC000217954430 376601324 /nfs/dbraw/zinc/60/13/24/376601324.db2.gz 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50 70 DBIARN O=C(c1nnc2n1CCCC2)N1CCn2nc(CO)cc2C1 ZINC000216912901 376575393 /nfs/dbraw/zinc/57/53/93/376575393.db2.gz AERZAKGDHXHSHA-UHFFFAOYSA-N 0 0 302.338 -0.041 50 70 DBIARN COc1ccnc(N2CCN(C(=O)CN3CCOC3=O)CC2)n1 ZINC000217959290 378495118 /nfs/dbraw/zinc/49/51/18/378495118.db2.gz OIHPFDPOSIMTHG-UHFFFAOYSA-N 0 0 321.337 -0.414 50 70 DBIARN Nc1nc2c(c(C(=O)N[C@@H]3CCS(=O)(=O)C3)n1)CCCC2 ZINC000217459653 201517355 /nfs/dbraw/zinc/51/73/55/201517355.db2.gz LLKFKERAYAPMLG-MRVPVSSYSA-N 0 0 310.379 -0.146 50 70 DBIARN CCc1nnsc1C(=O)N[C@@H]1CCOC[C@H]1OCCO ZINC000218046034 201529452 /nfs/dbraw/zinc/52/94/52/201529452.db2.gz RPWNXEBTKSSCID-NXEZZACHSA-N 0 0 301.368 -0.003 50 70 DBIARN NC(=O)CN1CCN(C(=O)Cn2nc3ccccc3n2)CC1 ZINC000218497243 201539864 /nfs/dbraw/zinc/53/98/64/201539864.db2.gz JUEODIOUPOPHCE-UHFFFAOYSA-N 0 0 302.338 -0.939 50 70 DBIARN OC[C@H](O)c1cc2n(n1)CCN(Cc1nc3ncccn3n1)C2 ZINC000217731426 376595488 /nfs/dbraw/zinc/59/54/88/376595488.db2.gz UIUAZJHPZVPAIM-LBPRGKRZSA-N 0 0 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