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(CSc1n[nH]c(C2CC2)n1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737953731 945164523 /nfs/dbraw/zinc/16/45/23/945164523.db2.gz NVHPWTSISMIKSS-UHFFFAOYSA-N 0 2 385.413 0.416 20 50 GCGDLN C=CCNC(=S)NNC(=O)CCc1c(C)[nH]c(=O)c(-c2nn[nH]n2)c1C ZINC000819750378 945279075 /nfs/dbraw/zinc/27/90/75/945279075.db2.gz DWKWGRLQSKROHT-UHFFFAOYSA-N 0 2 376.446 0.198 20 50 GCGDLN CC(=O)c1ccc(C(=O)NNC(=O)COc2ccc(-c3nn[nH]n3)cc2)s1 ZINC000735496057 944665873 /nfs/dbraw/zinc/66/58/73/944665873.db2.gz UKWSJZIZVHJEBA-UHFFFAOYSA-N 0 2 386.393 0.971 20 50 GCGDLN Cc1[nH]c(=O)c(-c2nn[nH]n2)c(C)c1CCC(=O)NN=c1nc[nH]c2[nH]cnc21 ZINC000737200410 944983646 /nfs/dbraw/zinc/98/36/46/944983646.db2.gz MKWLFRCXWSDCRC-UHFFFAOYSA-N 0 2 395.387 0.326 20 50 GCGDLN Cc1cc(C(=O)NNC(=O)CCc2c(C)[nH]c(=O)c(-c3nn[nH]n3)c2C)[nH]n1 ZINC000822176588 945971278 /nfs/dbraw/zinc/97/12/78/945971278.db2.gz LSJZSEMQWHJNDE-UHFFFAOYSA-N 0 2 385.388 0.009 20 50 GCGDLN Cc1ccc(C(=O)NNC(=O)c2ccc(-n3ncc(-c4nn[nH]n4)c3N)cc2)o1 ZINC000822226079 946003003 /nfs/dbraw/zinc/00/30/03/946003003.db2.gz BNDWRJQPAQKACK-UHFFFAOYSA-N 0 2 393.367 0.611 20 50 GCGDLN O=C(COc1ccc(-c2nn[nH]n2)cc1)NNC(=O)N[C@H]1CCCc2cn[nH]c21 ZINC000823036599 946284797 /nfs/dbraw/zinc/28/47/97/946284797.db2.gz IMPSPVKDICKMKI-ZDUSSCGKSA-N 0 2 397.399 0.377 20 50 GCGDLN Cc1ccn2c(c1)ncc(C(=O)NNc1cc(-c3nn[nH]n3)cc(Cl)n1)c2=O ZINC000826308962 608571847 /nfs/dbraw/zinc/57/18/47/608571847.db2.gz YEYHXRUJVLYLGO-UHFFFAOYSA-N 0 2 397.786 0.988 20 50 GCGDLN CN1C(=O)c2ccc(C(=O)NNc3cc(-c4nn[nH]n4)cc(Cl)n3)cc2C1=O ZINC000826018306 608577260 /nfs/dbraw/zinc/57/72/60/608577260.db2.gz VIUBJVZLXRKVML-UHFFFAOYSA-N 0 2 398.770 0.898 20 50 GCGDLN Cc1nc(C)c(CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c(=O)[nH]1 ZINC000826324378 608578646 /nfs/dbraw/zinc/57/86/46/608578646.db2.gz OSMACAIJNLEIQI-UHFFFAOYSA-N 0 2 375.780 0.713 20 50 GCGDLN NC(=O)COc1ccccc1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826391231 608578923 /nfs/dbraw/zinc/57/89/23/608578923.db2.gz BIXJUWSKJBASSF-UHFFFAOYSA-N 0 2 388.775 0.536 20 50 GCGDLN O=C(CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)NCC(F)(F)F ZINC000826404190 609501783 /nfs/dbraw/zinc/50/17/83/609501783.db2.gz RHJBATIIGFFYBH-UHFFFAOYSA-N 0 2 378.702 0.427 20 50 GCGDLN Cc1[nH]nc(C(F)(F)F)c1C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822009669 945918725 /nfs/dbraw/zinc/91/87/25/945918725.db2.gz AUQHKXAQQFGESY-UHFFFAOYSA-N 0 2 380.290 0.992 20 50 GCGDLN Cc1ccc(NC(=O)C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)s2)cc1C ZINC000822242357 946029216 /nfs/dbraw/zinc/02/92/16/946029216.db2.gz JECBHTQNUPXFPB-UHFFFAOYSA-N 0 2 385.409 0.945 20 50 GCGDLN O=C(Cn1ncc2ccccc2c1=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826425847 948274468 /nfs/dbraw/zinc/27/44/68/948274468.db2.gz WMNDGPWXWULRFI-UHFFFAOYSA-N 0 2 397.786 0.768 20 50 GCGDLN Cc1csc(CC(=O)NNC(=O)C[NH2+][C@H](C(=O)[O-])c2cccc(C)c2)n1 ZINC001605329970 973203962 /nfs/dbraw/zinc/20/39/62/973203962.db2.gz MRTKHQPTTSHOTG-INIZCTEOSA-N 0 2 376.438 0.865 20 50 GCGDLN Cc1csc(CC(=O)NNC(=O)C[NH2+][C@@](C)(C(=O)[O-])c2ccccc2)n1 ZINC001605380209 973337147 /nfs/dbraw/zinc/33/71/47/973337147.db2.gz DCFPTKBQTYZDQI-QGZVFWFLSA-N 0 2 376.438 0.731 20 50 GCGDLN COc1ccc(C(=O)NNC(=O)C[N@H+](CC(=O)[O-])CC(C)(C)C)cc1OC ZINC001604763787 973981359 /nfs/dbraw/zinc/98/13/59/973981359.db2.gz BPKXSVLWWOUDFB-UHFFFAOYSA-N 0 2 381.429 0.898 20 50 GCGDLN COc1ccc(C(=O)NNC(=O)C[N@@H+](CC(=O)[O-])CC(C)(C)C)cc1OC ZINC001604763787 973981365 /nfs/dbraw/zinc/98/13/65/973981365.db2.gz BPKXSVLWWOUDFB-UHFFFAOYSA-N 0 2 381.429 0.898 20 50 GCGDLN C[C@](Cn1cccn1)([NH2+]CC(=O)NNC(=O)c1cccc(Cl)c1)C(=O)[O-] ZINC001592924549 979932688 /nfs/dbraw/zinc/93/26/88/979932688.db2.gz WZLSIFYVDICEDW-MRXNPFEDSA-N 0 2 379.804 0.431 20 50 GCGDLN Cc1nc([N+](=O)[O-])cn1CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826327313 608573719 /nfs/dbraw/zinc/57/37/19/608573719.db2.gz CGUHVASTDLZZHK-UHFFFAOYSA-N 0 2 378.740 0.472 20 50 GCGDLN Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826232722 608576086 /nfs/dbraw/zinc/57/60/86/608576086.db2.gz FXEVWPKRMAWATH-UHFFFAOYSA-N 0 2 391.779 0.501 20 50 GCGDLN NC(=O)c1ccc(OCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000826393404 608576230 /nfs/dbraw/zinc/57/62/30/608576230.db2.gz QOXKKMJBJMLZBY-UHFFFAOYSA-N 0 2 388.775 0.536 20 50 GCGDLN O=C(CNC(=O)c1ccc(F)cc1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826412646 608577760 /nfs/dbraw/zinc/57/77/60/608577760.db2.gz WXHOBQWBTMGOQB-UHFFFAOYSA-N 0 2 390.766 0.927 20 50 GCGDLN CN1CC(=O)N(CCCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)C1=O ZINC000826018242 608578573 /nfs/dbraw/zinc/57/85/73/608578573.db2.gz SPOQTFPSJZNBDV-UHFFFAOYSA-N 0 2 393.795 0.032 20 50 GCGDLN O=C(CCCN1C(=O)CCC1=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826406059 608579944 /nfs/dbraw/zinc/57/99/44/608579944.db2.gz GETFWKOBNMXKAG-UHFFFAOYSA-N 0 2 378.780 0.287 20 50 GCGDLN C[C@]12CCC(=O)N1[C@@H](C(=O)NNc1cc(-c3nn[nH]n3)cc(Cl)n1)CS2 ZINC000824851707 608627362 /nfs/dbraw/zinc/62/73/62/608627362.db2.gz DDNDUIKKGLIDBP-CLAHSXSESA-N 0 2 394.848 0.812 20 50 GCGDLN Cc1ccn2ncc(C(=O)NNC(=O)COc3ccc(-c4nn[nH]n4)cc3)c2n1 ZINC000737437869 945067345 /nfs/dbraw/zinc/06/73/45/945067345.db2.gz ZOHNJXOFFZKARH-UHFFFAOYSA-N 0 2 393.367 0.058 20 50 GCGDLN Cn1cc(-c2ncc(C(=O)NNC(=O)c3cccc(-c4nn[nH]n4)c3)s2)cn1 ZINC000737592219 945099108 /nfs/dbraw/zinc/09/91/08/945099108.db2.gz LYTFAQKZQWLYIG-UHFFFAOYSA-N 0 2 395.408 0.799 20 50 GCGDLN Cn1cc(-c2nc(C(=O)NNC(=O)c3cccc(-c4nn[nH]n4)c3)cs2)cn1 ZINC000737591557 945098382 /nfs/dbraw/zinc/09/83/82/945098382.db2.gz GZDCMMVPGHCQNC-UHFFFAOYSA-N 0 2 395.408 0.799 20 50 GCGDLN O=C(NNC(=O)c1cc(-n2cccn2)ccn1)c1cccc(-c2nn[nH]n2)c1 ZINC000738136078 945229430 /nfs/dbraw/zinc/22/94/30/945229430.db2.gz FEPDHPZHIZZQGX-UHFFFAOYSA-N 0 2 375.352 0.522 20 50 GCGDLN O=C(NNC(=O)c1ccc(-c2nn[nH]n2)nc1)c1cc(-c2ccccc2)on1 ZINC000738137335 945244563 /nfs/dbraw/zinc/24/45/63/945244563.db2.gz UHGYMXXQTWOVIF-UHFFFAOYSA-N 0 2 376.336 0.992 20 50 GCGDLN COc1cc(C)[nH]c(=NNC(=O)c2cc(-c3nn[nH]n3)c(SC)[nH]c2=O)n1 ZINC000821713253 945845290 /nfs/dbraw/zinc/84/52/90/945845290.db2.gz SYMBWYPXTAZUQA-UHFFFAOYSA-N 0 2 389.401 0.553 20 50 GCGDLN Cc1cc(O)cc(=O)n1CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826272065 947788787 /nfs/dbraw/zinc/78/87/87/947788787.db2.gz SKZSWKCANQBARK-UHFFFAOYSA-N 0 2 376.764 0.234 20 50 GCGDLN Nc1cn[nH+]c(NNC(=O)C2=NN(c3ccccc3)[C@H](C(=O)[O-])C2)c1Cl ZINC001594666823 956583651 /nfs/dbraw/zinc/58/36/51/956583651.db2.gz YQVHBGOAUWDTLL-NSHDSACASA-N 0 2 375.776 0.875 20 50 GCGDLN C[C@](Cn1cccn1)([NH2+]CC(=O)NNC(=O)c1ccccc1Cl)C(=O)[O-] ZINC001592923036 979919883 /nfs/dbraw/zinc/91/98/83/979919883.db2.gz HCNQVSCPBWTUEH-MRXNPFEDSA-N 0 2 379.804 0.431 20 50 GCGDLN CN(C)c1nc(NNC(=O)C(=O)Nc2cc(F)c(F)cc2C(=O)[O-])cc[nH+]1 ZINC001598348957 991441362 /nfs/dbraw/zinc/44/13/62/991441362.db2.gz NSYLYGZSIMPFAY-UHFFFAOYSA-N 0 2 380.311 0.601 20 50 GCGDLN O=C(CSc1nnnn1C1CC1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826421303 608576430 /nfs/dbraw/zinc/57/64/30/608576430.db2.gz AVUFHRVSLCZGDY-UHFFFAOYSA-N 0 2 393.824 0.472 20 50 GCGDLN Cc1sc(=O)n(CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1C ZINC000826349862 608578917 /nfs/dbraw/zinc/57/89/17/608578917.db2.gz XQKZXQNPVCKCLZ-UHFFFAOYSA-N 0 2 380.821 0.898 20 50 GCGDLN CC(C)CN1C[C@H](C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)CC1=O ZINC000824261350 608579463 /nfs/dbraw/zinc/57/94/63/608579463.db2.gz IPDGPDRAHUMQOX-SNVBAGLBSA-N 0 2 378.824 0.863 20 50 GCGDLN CCOC(=O)c1cnc(=NNC(=O)Cc2noc(C)c2-c2nn[nH]n2)[nH]c1C ZINC000825565278 609471966 /nfs/dbraw/zinc/47/19/66/609471966.db2.gz PTMSTWPIHZTUSA-UHFFFAOYSA-N 0 2 387.360 0.124 20 50 GCGDLN Cc1n[nH]cc1C(=O)NNC(=O)CCc1c(C)[nH]c(=O)c(-c2nn[nH]n2)c1C ZINC000737452715 945071050 /nfs/dbraw/zinc/07/10/50/945071050.db2.gz JRBMNLLLJFAKBB-UHFFFAOYSA-N 0 2 385.388 0.009 20 50 GCGDLN Cc1nn2c(nc(C)cc2C)c1C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737255665 945021430 /nfs/dbraw/zinc/02/14/30/945021430.db2.gz BQRWKDUJRBKASM-UHFFFAOYSA-N 0 2 391.395 0.909 20 50 GCGDLN Cc1[nH]c(=O)c(-c2nn[nH]n2)c(C)c1CCC(=O)NNC(=S)NC(C)(C)C ZINC000822005904 945917325 /nfs/dbraw/zinc/91/73/25/945917325.db2.gz VJJOTBUZPHDWKK-UHFFFAOYSA-N 0 2 392.489 0.811 20 50 GCGDLN COCCn1cc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c(C)n1 ZINC000826164078 947518475 /nfs/dbraw/zinc/51/84/75/947518475.db2.gz YKCNBKHYELQXAD-UHFFFAOYSA-N 0 2 377.796 0.823 20 50 GCGDLN Nc1cccc([N+](=O)[O-])c1C(=O)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1 ZINC000826396278 948208635 /nfs/dbraw/zinc/20/86/35/948208635.db2.gz POTBQAPLHHUDNE-UHFFFAOYSA-N 0 2 398.339 0.197 20 50 GCGDLN O=C(Cn1nnc2ccccc2c1=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826425807 948273593 /nfs/dbraw/zinc/27/35/93/948273593.db2.gz UTCHZRQAFRJCLL-UHFFFAOYSA-N 0 2 398.774 0.163 20 50 GCGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)C1(N2CCOCC2)CCC1 ZINC000826445217 948309284 /nfs/dbraw/zinc/30/92/84/948309284.db2.gz LDJIPBLOHMQWDC-UHFFFAOYSA-N 0 2 378.824 0.613 20 50 GCGDLN Cc1cc[nH+]c(NNC(=O)[C@@]2(C(=O)[O-])CN(C(=O)OC(C)(C)C)CCO2)c1 ZINC001605360107 973289715 /nfs/dbraw/zinc/28/97/15/973289715.db2.gz YJYTVDKBGJNQNL-QGZVFWFLSA-N 0 2 380.401 0.924 20 50 GCGDLN CCc1sc(C(=O)NNC(=O)C[NH2+][C@](C)(Cn2cccn2)C(=O)[O-])cc1C ZINC001597818303 989452989 /nfs/dbraw/zinc/45/29/89/989452989.db2.gz OZRRHYRIFPKCKC-QGZVFWFLSA-N 0 2 393.469 0.710 20 50 GCGDLN Cc1noc(C2CC2)c1C(=O)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1 ZINC000826339340 608143290 /nfs/dbraw/zinc/14/32/90/608143290.db2.gz AFPBAUBKWAPHRX-UHFFFAOYSA-N 0 2 383.368 0.881 20 50 GCGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cnc2c(c1)NC(=O)CO2 ZINC000826482027 608169465 /nfs/dbraw/zinc/16/94/65/608169465.db2.gz PQFDXYNEDPZHJK-UHFFFAOYSA-N 0 2 387.747 0.398 20 50 GCGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccccc1-n1cnnn1 ZINC000826446076 608576289 /nfs/dbraw/zinc/57/62/89/608576289.db2.gz YXMSDDVEWDEPEL-UHFFFAOYSA-N 0 2 383.763 0.648 20 50 GCGDLN NC(=O)COc1ccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000826391463 608576539 /nfs/dbraw/zinc/57/65/39/608576539.db2.gz MLMJMGCEMNXHHG-UHFFFAOYSA-N 0 2 388.775 0.536 20 50 GCGDLN C[C@@]1(CCCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)NC(=O)NC1=O ZINC000824816499 608576859 /nfs/dbraw/zinc/57/68/59/608576859.db2.gz FJANTLZDYBEONH-AWEZNQCLSA-N 0 2 393.795 0.127 20 50 GCGDLN O=C(CNC(=O)c1cccs1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826412519 608577576 /nfs/dbraw/zinc/57/75/76/608577576.db2.gz RFTBPXJBCRQAGM-UHFFFAOYSA-N 0 2 378.805 0.850 20 50 GCGDLN C[C@H](Sc1nncn1C)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824764786 608624500 /nfs/dbraw/zinc/62/45/00/608624500.db2.gz YPWJVLWADSRZEK-LURJTMIESA-N 0 2 380.825 0.668 20 50 GCGDLN C[C@@]12CCC(=O)N1[C@H](C(=O)NNc1cc(-c3nn[nH]n3)cc(Cl)n1)CS2 ZINC000824851708 608626871 /nfs/dbraw/zinc/62/68/71/608626871.db2.gz DDNDUIKKGLIDBP-RMLUDKJBSA-N 0 2 394.848 0.812 20 50 GCGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cccc(-n2cnnn2)c1 ZINC000826445597 608628517 /nfs/dbraw/zinc/62/85/17/608628517.db2.gz ARBBIWYKAKVVDI-UHFFFAOYSA-N 0 2 383.763 0.648 20 50 GCGDLN O=C(CNC(=O)NCc1ccco1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826411794 608630733 /nfs/dbraw/zinc/63/07/33/608630733.db2.gz NUOIXXDIZWMXNG-UHFFFAOYSA-N 0 2 391.779 0.451 20 50 GCGDLN Nc1c(-c2nn[nH]n2)cnn1-c1ccc(C(=O)NNC(=O)c2ccccn2)cc1 ZINC000737776408 945123939 /nfs/dbraw/zinc/12/39/39/945123939.db2.gz MEZVFIUNZSZFLU-UHFFFAOYSA-N 0 2 390.367 0.104 20 50 GCGDLN Cc1[nH]c(=O)c(-c2nn[nH]n2)c(C)c1CCC(=O)NNc1ncccc1[N+](=O)[O-] ZINC000822004400 945918208 /nfs/dbraw/zinc/91/82/08/945918208.db2.gz GUWCUPCFZYENHJ-UHFFFAOYSA-N 0 2 399.371 0.963 20 50 GCGDLN Cc1csc(CC(=O)NNC(=O)C[NH2+][C@](C)(C(=O)[O-])c2ccccc2)n1 ZINC001605380207 973336444 /nfs/dbraw/zinc/33/64/44/973336444.db2.gz DCFPTKBQTYZDQI-KRWDZBQOSA-N 0 2 376.438 0.731 20 50 GCGDLN CN(C)c1nc(NNC(=O)C(=O)Nc2cc(C(=O)[O-])ccc2Cl)cc[nH+]1 ZINC001598348887 991440123 /nfs/dbraw/zinc/44/01/23/991440123.db2.gz JVRDMOPLQAJKTR-UHFFFAOYSA-N 0 2 378.776 0.976 20 50 GCGDLN O=C(CC[C@H]1NC(=O)NC1=O)NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1 ZINC000826405271 607394756 /nfs/dbraw/zinc/39/47/56/607394756.db2.gz AIBLNKZXIGSTBY-SECBINFHSA-N 0 2 398.305 0.317 20 50 GCGDLN Cc1occc1C(=O)NCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826342191 608573905 /nfs/dbraw/zinc/57/39/05/608573905.db2.gz ACJMSNKTRSVFRY-UHFFFAOYSA-N 0 2 376.764 0.690 20 50 GCGDLN O=C(CN1C(=O)c2ccccc2C1=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826409653 608579071 /nfs/dbraw/zinc/57/90/71/608579071.db2.gz JKAJKLJVMVRNGF-UHFFFAOYSA-N 0 2 398.770 0.654 20 50 GCGDLN CC(C)(C)NS(=O)(=O)CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824094441 608579401 /nfs/dbraw/zinc/57/94/01/608579401.db2.gz VDWYUAYVWBFTSV-UHFFFAOYSA-N 0 2 388.841 0.076 20 50 GCGDLN O=C(NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1csc(-c2cnccn2)n1 ZINC000738134437 945220937 /nfs/dbraw/zinc/22/09/37/945220937.db2.gz MRUGGDJYQVJGBM-UHFFFAOYSA-N 0 2 393.392 0.855 20 50 GCGDLN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)CCCCN2CCOCC2)o1 ZINC000735938911 944717067 /nfs/dbraw/zinc/71/70/67/944717067.db2.gz HRPDZDGTGNUMOA-UHFFFAOYSA-N 0 2 378.437 0.924 20 50 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