smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(C)c(C)c1CN1CCN(C(=O)c2nc(C)c(C)[nH]c2=O)CC1 ZINC000159400233 488785392 /nfs/dbraw/zinc/78/53/92/488785392.db2.gz LDCXEAUIUKPPLA-UHFFFAOYSA-N 0 0 358.446 0.695 10 70 FCIERN Cc1nn(C)c(Cl)c1S(=O)(=O)N(CCS(C)(=O)=O)C(C)C ZINC000159699929 488786945 /nfs/dbraw/zinc/78/69/45/488786945.db2.gz NELDOYFOHIWWCQ-UHFFFAOYSA-N 0 0 357.885 0.826 10 70 FCIERN CCS(=O)(=O)C[C@@H](C)NC(=O)N[C@@H]1CCc2nc(C(C)C)nn2C1 ZINC000159911869 488788487 /nfs/dbraw/zinc/78/84/87/488788487.db2.gz AQNXECBCZLWNMH-VXGBXAGGSA-N 0 0 357.480 0.839 10 70 FCIERN CCN(CC)C(=O)CN1CCCN(C(=O)c2cnc3c(c2)ncn3C)CC1 ZINC000160493036 488791704 /nfs/dbraw/zinc/79/17/04/488791704.db2.gz ZYRFZPIGBYELND-UHFFFAOYSA-N 0 0 372.473 0.985 10 70 FCIERN Cc1cccc2[nH]c(CNC(=O)CNS(=O)(=O)c3cnn(C)c3)nc21 ZINC000160574681 488792078 /nfs/dbraw/zinc/79/20/78/488792078.db2.gz YTYYCXULZRZBJD-UHFFFAOYSA-N 0 0 362.415 0.200 10 70 FCIERN COCc1nc2n(n1)C[C@H](NC(=O)NC[C@@H](CO)c1ccccc1)CC2 ZINC000160699249 488793050 /nfs/dbraw/zinc/79/30/50/488793050.db2.gz CPDFXTUZZGIARA-LSDHHAIUSA-N 0 0 359.430 0.815 10 70 FCIERN COCc1nc2n(n1)C[C@H](NC(=O)NC[C@H](CO)c1ccccc1)CC2 ZINC000160699450 488793209 /nfs/dbraw/zinc/79/32/09/488793209.db2.gz CPDFXTUZZGIARA-HUUCEWRRSA-N 0 0 359.430 0.815 10 70 FCIERN Cn1cnc2cc(C(=O)NC[C@@H]3CCC[C@H]3NS(C)(=O)=O)cnc21 ZINC000160786893 488793642 /nfs/dbraw/zinc/79/36/42/488793642.db2.gz BIBBTFCZBHGMIZ-CMPLNLGQSA-N 0 0 351.432 0.416 10 70 FCIERN Cc1cc(C(=O)N2CCN(C(=O)N[C@H]3CCc4ncnn4C3)CC2)c(C)o1 ZINC000161021768 488794686 /nfs/dbraw/zinc/79/46/86/488794686.db2.gz LQJGZWULNRVMQA-AWEZNQCLSA-N 0 0 372.429 0.970 10 70 FCIERN Cc1ccn(-c2ccccc2NC(=O)CNS(=O)(=O)c2cnn(C)c2)n1 ZINC000161388195 488796249 /nfs/dbraw/zinc/79/62/49/488796249.db2.gz KQWRZNKTYOZECG-UHFFFAOYSA-N 0 0 374.426 0.831 10 70 FCIERN NC(=O)[C@H]1CC[C@@H](CNC(=O)C(=O)c2ccc(Br)cc2)O1 ZINC000161325387 488796255 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Cn1cc(S(=O)(=O)N2CCN(C[C@@H](O)c3ccccc3)CC2)cn1 ZINC000161373197 208837590 /nfs/dbraw/zinc/83/75/90/208837590.db2.gz JNASQXPGFQSENQ-MRXNPFEDSA-N 0 0 350.444 0.460 10 70 FCIERN NC(=O)[C@H]1CCCN(C(=O)CN2CCO[C@@]3(CCc4ccccc43)C2)C1 ZINC000159624920 488786235 /nfs/dbraw/zinc/78/62/35/488786235.db2.gz XYIINTHCKBGLAL-JXFKEZNVSA-N 0 0 357.454 0.884 10 70 FCIERN CC(C)(C(=O)NCCC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1F ZINC000160184094 488789867 /nfs/dbraw/zinc/78/98/67/488789867.db2.gz LVPKRQJEIVTYCH-GFCCVEGCSA-N 0 0 370.446 0.913 10 70 FCIERN O=C(CN1C(=O)COc2cc(Br)ccc21)NC1(CO)CC1 ZINC000160240389 488789951 /nfs/dbraw/zinc/78/99/51/488789951.db2.gz ABBWDFPZBWARHA-UHFFFAOYSA-N 0 0 355.188 0.816 10 70 FCIERN Cc1nn(C)c2ncc(S(=O)(=O)N[C@H]3CCC[C@H](C(N)=O)C3)cc12 ZINC000160210023 488790020 /nfs/dbraw/zinc/79/00/20/488790020.db2.gz NBHCZOYHGPZUQG-QWRGUYRKSA-N 0 0 351.432 0.599 10 70 FCIERN CC(C)[C@@H](O)CC(=O)N1CCN(C[C@@H](O)COc2ccccc2)CC1 ZINC000160362983 488790943 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O=C(NCCNc1nccc(C(F)(F)F)n1)N[C@@H]1CCc2ncnn2C1 ZINC000161114547 208834857 /nfs/dbraw/zinc/83/48/57/208834857.db2.gz DEFKIBCBDWXYFB-SECBINFHSA-N 0 0 370.339 0.813 10 70 FCIERN Cc1cc(C[C@@H](C)NC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)[nH]n1 ZINC000161357135 208837610 /nfs/dbraw/zinc/83/76/10/208837610.db2.gz KJDNOCUKHBPJSY-BDJLRTHQSA-N 0 0 354.414 0.886 10 70 FCIERN O=C(CC1=CSC2=NCCCN12)N1CCN(c2ncc[nH]c2=O)CC1 ZINC000217859966 488442658 /nfs/dbraw/zinc/44/26/58/488442658.db2.gz MGUXBHQKJZRAKQ-UHFFFAOYSA-N 0 0 360.443 0.459 10 70 FCIERN O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NC[C@]1(O)CCc2ccccc21 ZINC000159370088 488784850 /nfs/dbraw/zinc/78/48/50/488784850.db2.gz VVXUBWLTAGGOHG-HXUWFJFHSA-N 0 0 365.389 0.640 10 70 FCIERN O=C(NCCCN1C(=O)CNC1=O)[C@H]1CCc2[nH]nc(C(F)(F)F)c2C1 ZINC000159456259 488785283 /nfs/dbraw/zinc/78/52/83/488785283.db2.gz OSBLUDAZIFXJLK-QMMMGPOBSA-N 0 0 373.335 0.592 10 70 FCIERN C[C@H](NC(=O)CN1CCS(=O)(=O)CC1)c1ccccc1-n1cccn1 ZINC000159653130 488786903 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