smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nnnn1N=Cc1cc(Br)c(O)c(Br)c1 ZINC000245227851 537655912 /nfs/dbraw/zinc/65/59/12/537655912.db2.gz RURYNVWYULHYCX-UHFFFAOYSA-N 0 2 361.985 1.368 40 30 FDEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)nn1 ZINC000408535706 570518076 /nfs/dbraw/zinc/51/80/76/570518076.db2.gz OMULXJZCPRZVOW-LLVKDONJSA-N 0 2 373.756 1.740 40 30 FDEBLN O=C(C[C@H]1SC(=O)NC1=O)O/N=C1\NC(=O)C(=Cc2ccco2)S1 ZINC000032597671 527186849 /nfs/dbraw/zinc/18/68/49/527186849.db2.gz RSWGEAYNNXNZFB-RXLGXGPVSA-N 0 2 367.364 1.039 40 30 FDEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)nn1 ZINC000408534070 570515319 /nfs/dbraw/zinc/51/53/19/570515319.db2.gz LBGQTRVQIKEFIW-NSHDSACASA-N 0 2 353.338 1.395 40 30 FDEBLN Nc1nnnn1/N=C/c1cc(Br)c(O)c(Br)c1 ZINC000005567092 204216545 /nfs/dbraw/zinc/21/65/45/204216545.db2.gz RURYNVWYULHYCX-KGVSQERTSA-N 0 2 361.985 1.368 40 30 FDEBLN N#CC=C([O-])[NH+]=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000101314226 525219796 /nfs/dbraw/zinc/21/97/96/525219796.db2.gz PCIKGKFQFOBTCD-WBWGMUNBSA-N 0 2 367.427 1.336 40 30 FDEBLN C#CCOc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OCC ZINC000004568777 206180022 /nfs/dbraw/zinc/18/00/22/206180022.db2.gz ZIVWMELDNIWKFD-FNORWQNLSA-N 0 2 357.322 1.965 40 30 FDEBLN N#CC=C([O-])[NH+]=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000101314231 525220071 /nfs/dbraw/zinc/22/00/71/525220071.db2.gz PCIKGKFQFOBTCD-INGRWJPNSA-N 0 2 367.427 1.336 40 30 FDEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)nn1 ZINC000408535712 570517986 /nfs/dbraw/zinc/51/79/86/570517986.db2.gz OMULXJZCPRZVOW-NSHDSACASA-N 0 2 373.756 1.740 40 30 FDEBLN Oc1c(Br)cc(CN=Nc2nn[nH]n2)cc1Br ZINC000100949459 525217367 /nfs/dbraw/zinc/21/73/67/525217367.db2.gz CKZDWLJGPRACOW-QDEBKDIKSA-N 0 2 361.985 1.876 40 30 FDEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNCc2ccccn2)C1=O ZINC000408537336 570519356 /nfs/dbraw/zinc/51/93/56/570519356.db2.gz VIPWOKPKJSFPTI-OTGIAGGSSA-N 0 2 352.350 1.560 40 30 FDEBLN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)[C@@H]1C=C[C@H]2CC1 ZINC000004188379 207006364 /nfs/dbraw/zinc/00/63/64/207006364.db2.gz JWEYZPHISMAFPP-PKSYHCJJSA-N 0 2 357.322 1.537 40 30 FDEBLN C#CC[N@@H+](C)C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(N(C)C)cc1 ZINC000020503930 263381401 /nfs/dbraw/zinc/38/14/01/263381401.db2.gz WUWMEFUUXGMASM-IRFCIJBXSA-N 0 2 368.525 1.758 40 30 biogenic,in-vitro FDEBLN O=C1NC(=O)C2(O[C@@H]3c4ccccc4C=CN3C3=C2C(=O)CCC3)C(=O)N1 ZINC000001580643 518232813 /nfs/dbraw/zinc/23/28/13/518232813.db2.gz BEJAPPUIZHBRIM-OAHLLOKOSA-N 0 2 365.345 1.114 40 30 FDEBLN O=C(C[C@@H]1SC(=O)NC1=O)O/N=C1\NC(=O)C(=Cc2ccco2)S1 ZINC000032597669 527145431 /nfs/dbraw/zinc/14/54/31/527145431.db2.gz RSWGEAYNNXNZFB-IPWDFOCMSA-N 0 2 367.364 1.039 40 30 FDEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)nn1 ZINC000408534068 570515298 /nfs/dbraw/zinc/51/52/98/570515298.db2.gz LBGQTRVQIKEFIW-LLVKDONJSA-N 0 2 353.338 1.395 40 30 FDEBLN N#C[C@@H]1C(=O)NC(=S)N[C@@H]1c1ccc([C@H]2CC(=O)NC(=S)N2)cc1 ZINC000006536173 207144469 /nfs/dbraw/zinc/14/44/69/207144469.db2.gz UFPFAQLJBNIEIK-HOSYDEDBSA-N 0 2 359.436 1.130 40 30 FDEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)nn1 ZINC000408536863 570518453 /nfs/dbraw/zinc/51/84/53/570518453.db2.gz SVKDYADLMQLHLH-GFCCVEGCSA-N 0 2 353.338 1.395 40 30 FDEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)nn1 ZINC000408533762 570514841 /nfs/dbraw/zinc/51/48/41/570514841.db2.gz KSHTZQJTKRZVDX-JTQLQIEISA-N 0 2 369.337 1.095 40 30 FDEBLN COc1ccc(N2C(=O)NC(=O)C(=CNCc3ccccn3)C2=O)cc1 ZINC000408537356 570519796 /nfs/dbraw/zinc/51/97/96/570519796.db2.gz VMADKPNRYDVZAY-BKQORJHRSA-N 0 2 352.350 1.560 40 30 FDEBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC#N ZINC000006355024 518369986 /nfs/dbraw/zinc/36/99/86/518369986.db2.gz ZIDFBXKHRBMRCM-HWKANZROSA-N 0 2 358.310 1.443 40 30 FDEBLN N#C[C@@H]1C(=O)NC(=S)N[C@@H]1c1ccc([C@@H]2CC(=O)NC(=S)N2)cc1 ZINC000006536093 518375347 /nfs/dbraw/zinc/37/53/47/518375347.db2.gz UFPFAQLJBNIEIK-JBLDHEPKSA-N 0 2 359.436 1.130 40 30 FDEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(OC)nn3)C2=O)c1 ZINC000408536895 570518375 /nfs/dbraw/zinc/51/83/75/570518375.db2.gz TUUCOJZRZHJLOI-GFCCVEGCSA-N 0 2 369.337 1.095 40 30 FDEBLN COc1cccc(N2C(=O)NC(=O)C(=CNCc3ccccn3)C2=O)c1 ZINC000408531318 570512653 /nfs/dbraw/zinc/51/26/53/570512653.db2.gz GRHIJSLVENNQPT-SKCQWOFPSA-N 0 2 352.350 1.560 40 30 FDEBLN C=CCC1(OC(C)=O)Cc2c(O)c(O)c(n2OC(=O)c2ccccc2)C1 ZINC000104215419 222353109 /nfs/dbraw/zinc/35/31/09/222353109.db2.gz HJHJIHHVMPTNQS-HUUCEWRRSA-N 0 2 357.362 1.621 40 30 FDEBLN NC(=S)N/N=C\c1cc(Br)c(O)c(Br)c1O ZINC000006132350 518364112 /nfs/dbraw/zinc/36/41/12/518364112.db2.gz UTJSDBUUDHPLQY-OIXVIMQBSA-N 0 2 369.038 1.790 40 30 FDEBLN N#CC=C([O-])[NH+]=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000101314228 222268532 /nfs/dbraw/zinc/26/85/32/222268532.db2.gz PCIKGKFQFOBTCD-PTTFWAKNSA-N 0 2 367.427 1.336 40 30 FDEBLN O=C1NC(=O)C2(O[C@H]3c4ccccc4C=CN3C3=C2C(=O)CCC3)C(=O)N1 ZINC000006576089 518376852 /nfs/dbraw/zinc/37/68/52/518376852.db2.gz BEJAPPUIZHBRIM-HNNXBMFYSA-N 0 2 365.345 1.114 40 30 FDEBLN COc1ccc(N2C(=O)NC(=O)C(=CNCc3ccccn3)C2=O)cc1 ZINC000408537359 570519735 /nfs/dbraw/zinc/51/97/35/570519735.db2.gz VMADKPNRYDVZAY-VUQQOUJSSA-N 0 2 352.350 1.560 40 30 FDEBLN O=C(CC1S/C(=N/C[C@@H]2CCCO2)NC1=O)Nc1ccc(F)cc1 ZINC000006671666 263346476 /nfs/dbraw/zinc/34/64/76/263346476.db2.gz SHWVWQOUYILBDO-QWHCGFSZSA-N 0 2 351.403 1.921 40 30 FDEBLN O=C(C[C@H]1S/C(=N/C[C@@H]2CCCO2)NC1=O)Nc1ccc(F)cc1 ZINC000006671666 263346478 /nfs/dbraw/zinc/34/64/78/263346478.db2.gz SHWVWQOUYILBDO-QWHCGFSZSA-N 0 2 351.403 1.921 40 30 FDEBLN O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)C31CC1 ZINC000005007181 518324927 /nfs/dbraw/zinc/32/49/27/518324927.db2.gz AQLAKXNZQADAAK-WIHLHEQOSA-N 0 2 353.334 1.832 40 30 FDEBLN Cc1ccc(S(=O)(=O)N=C(O)N2CCN(c3ccccn3)CC2)cc1 ZINC000019594322 518820441 /nfs/dbraw/zinc/82/04/41/518820441.db2.gz HTHVTUCYOKDXNY-UHFFFAOYSA-N 0 2 360.439 1.815 40 30 FDEBLN N#Cc1nc(CC(=O)c2ccncc2)c(CC(=O)c2ccncc2)nc1C#N ZINC000001588972 518232372 /nfs/dbraw/zinc/23/23/72/518232372.db2.gz KIMLCWMTXAGSNX-UHFFFAOYSA-N 0 2 368.356 1.861 40 30 FDEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)nn1 ZINC000408536864 570518582 /nfs/dbraw/zinc/51/85/82/570518582.db2.gz SVKDYADLMQLHLH-LBPRGKRZSA-N 0 2 353.338 1.395 40 30 FDEBLN N#Cc1c(N)[nH]c2nc(=O)[nH]c(=O)c-2c1-c1cccc(Br)c1 ZINC000014001428 220101721 /nfs/dbraw/zinc/10/17/21/220101721.db2.gz UUMNACOXYQVSMJ-UHFFFAOYSA-N 0 2 358.155 1.907 40 30 FDEBLN O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000017147979 220206971 /nfs/dbraw/zinc/20/69/71/220206971.db2.gz VLVJIQLQZUBUMO-ZSOIEALJSA-N 0 2 366.311 1.521 40 30 FDEBLN N#Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000001097106 518226930 /nfs/dbraw/zinc/22/69/30/518226930.db2.gz NSWIFMPNBMLBKY-VGOFMYFVSA-N 0 2 361.313 1.953 40 30 FDEBLN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)[C@H]1C=C[C@@H]2CC1 ZINC000004188378 518288728 /nfs/dbraw/zinc/28/87/28/518288728.db2.gz JWEYZPHISMAFPP-PKXSSKLBSA-N 0 2 357.322 1.537 40 30 FDEBLN CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/N=C1\NC(=O)C(CC(=O)NC(N)=O)S1)C2 ZINC000004291902 518292748 /nfs/dbraw/zinc/29/27/48/518292748.db2.gz OVPZZMJWZKQGIX-MMYUZVPESA-N 0 2 365.459 1.361 40 30 FDEBLN CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/N=C1\NC(=O)[C@H](CC(=O)NC(N)=O)S1)C2 ZINC000004291902 518292766 /nfs/dbraw/zinc/29/27/66/518292766.db2.gz OVPZZMJWZKQGIX-MMYUZVPESA-N 0 2 365.459 1.361 40 30 FDEBLN C=CCN1C(=O)/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C(=O)NC1=S ZINC000101242064 525218563 /nfs/dbraw/zinc/21/85/63/525218563.db2.gz UGZVIDDNWUNNAQ-WEVVVXLNSA-N 0 2 367.770 1.767 40 30 FDEBLN COc1ccc(S(=O)(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000005496250 518346497 /nfs/dbraw/zinc/34/64/97/518346497.db2.gz DFOYMPGCMOGNON-DHDCSXOGSA-N 0 2 351.340 1.621 40 30 FDEBLN O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)C31CC1 ZINC000005007169 518325519 /nfs/dbraw/zinc/32/55/19/518325519.db2.gz AQLAKXNZQADAAK-LCLFPERTSA-N 0 2 353.334 1.832 40 30 FDEBLN N#C[C@@H]1C(=O)NC(=S)N[C@H]1c1ccc([C@H]2CC(=O)NC(=S)N2)cc1 ZINC000006536174 518374439 /nfs/dbraw/zinc/37/44/39/518374439.db2.gz UFPFAQLJBNIEIK-UMNHJUIQSA-N 0 2 359.436 1.130 40 30 FDEBLN COc1cccc(N2C(=O)NC(=O)C(=CNCc3ccccn3)C2=O)c1 ZINC000408531319 570512775 /nfs/dbraw/zinc/51/27/75/570512775.db2.gz GRHIJSLVENNQPT-VUQQOUJSSA-N 0 2 352.350 1.560 40 30 FDEBLN N#C[C@@H]1C(=O)NC(=S)N[C@H]1c1ccc([C@@H]2CC(=O)NC(=S)N2)cc1 ZINC000006536095 204252211 /nfs/dbraw/zinc/25/22/11/204252211.db2.gz UFPFAQLJBNIEIK-NHCYSSNCSA-N 0 2 359.436 1.130 40 30 FDEBLN C/C(=N\C[C@H](O)CO)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000100370372 525213406 /nfs/dbraw/zinc/21/34/06/525213406.db2.gz LFCDDBGLJOXGGZ-PCXKXAPESA-N 0 2 352.390 1.859 40 30 FDEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNCc2ccccn2)C1=O ZINC000408537333 570519370 /nfs/dbraw/zinc/51/93/70/570519370.db2.gz VIPWOKPKJSFPTI-LPXFMOJISA-N 0 2 352.350 1.560 40 30 FDEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(OC)nn3)C2=O)cc1 ZINC000408536474 570520193 /nfs/dbraw/zinc/52/01/93/570520193.db2.gz ROLFSEXOTDYFBU-GFCCVEGCSA-N 0 2 369.337 1.095 40 30 FDEBLN COC(=O)C1=C(C)N[C@@H]2CC=CC(=O)[C@H]2[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000575083830 550423107 /nfs/dbraw/zinc/42/31/07/550423107.db2.gz WBQZTNXTTZOSLT-NVGVWMPQSA-N 0 2 358.350 1.948 40 30 FDEBLN COc1ccc(N2C(=O)NC(=O)C(=CNCc3ccccn3)C2=O)cc1 ZINC000408537357 570519643 /nfs/dbraw/zinc/51/96/43/570519643.db2.gz VMADKPNRYDVZAY-MXDDHBLUSA-N 0 2 352.350 1.560 40 30 FDEBLN COc1ccc(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2O)cc1 ZINC000001581990 204013046 /nfs/dbraw/zinc/01/30/46/204013046.db2.gz AKNZPQJWRNKNMU-OQLLNIDSSA-N 0 2 351.340 1.621 40 30 FDEBLN Nc1nonc1/C(=N/O)N1CCN(c2cc(Cl)ccc2[N+](=O)[O-])CC1 ZINC000408723507 570677498 /nfs/dbraw/zinc/67/74/98/570677498.db2.gz XKARYJIYNYQVLT-SSZFMOIBSA-N 0 2 367.753 1.171 40 30 FDEBLN COC(=O)C1=C(C)N[C@@H]2CC=CC(=O)[C@@H]2[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000575083831 550423038 /nfs/dbraw/zinc/42/30/38/550423038.db2.gz WBQZTNXTTZOSLT-ZTFRIQLXSA-N 0 2 358.350 1.948 40 30 FDEBLN C=CCN1C(=O)C(=Cc2c(C)[nH]n(-c3ccccc3)c2=O)C(=O)NC1=S ZINC000408901797 570696219 /nfs/dbraw/zinc/69/62/19/570696219.db2.gz CKTYWYYHUZVBJJ-PCRWRXJSSA-N 0 2 368.418 1.381 40 30 FDEBLN C[C@H](CNc1ccc([N+](=O)[O-])cc1Cl)N/C(=N/O)c1nonc1N ZINC000059381680 522337331 /nfs/dbraw/zinc/33/73/31/522337331.db2.gz HKDNREBZAWAJMY-ZCFIWIBFSA-N 0 2 355.742 1.439 40 30 FDEBLN N#CC=C([O-])[NH+]=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000101314229 209224452 /nfs/dbraw/zinc/22/44/52/209224452.db2.gz PCIKGKFQFOBTCD-BHQQRDBZSA-N 0 2 367.427 1.336 40 30 FDEBLN Nc1nnnn1/N=C\c1cc(Br)c(O)c(Br)c1 ZINC000035189325 208120057 /nfs/dbraw/zinc/12/00/57/208120057.db2.gz RURYNVWYULHYCX-BASWHVEKSA-N 0 2 361.985 1.368 40 30 FDEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)nn1 ZINC000408532528 570512594 /nfs/dbraw/zinc/51/25/94/570512594.db2.gz IHWPZQLFSJUKDI-LBPRGKRZSA-N 0 2 353.338 1.395 40 30 FDEBLN COc1cccc(N2C(=O)NC(=O)C(=CNCc3ccccn3)C2=O)c1 ZINC000408531315 570512722 /nfs/dbraw/zinc/51/27/22/570512722.db2.gz GRHIJSLVENNQPT-MXDDHBLUSA-N 0 2 352.350 1.560 40 30 FDEBLN COc1ccc(N2C(=O)NC(=O)C(=CNCc3ccccn3)C2=O)cc1 ZINC000408537358 570519532 /nfs/dbraw/zinc/51/95/32/570519532.db2.gz VMADKPNRYDVZAY-SKCQWOFPSA-N 0 2 352.350 1.560 40 30 FDEBLN COc1ccc(S(=O)(=O)N/N=C\c2cccc([N+](=O)[O-])c2O)cc1 ZINC000005496254 525017774 /nfs/dbraw/zinc/01/77/74/525017774.db2.gz AKNZPQJWRNKNMU-DHDCSXOGSA-N 0 2 351.340 1.621 40 30 FDEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(OC)nn3)C2=O)c1 ZINC000408536896 570518340 /nfs/dbraw/zinc/51/83/40/570518340.db2.gz TUUCOJZRZHJLOI-LBPRGKRZSA-N 0 2 369.337 1.095 40 30 FDEBLN CCc1nnc(NN=Cc2cc(Cl)cc(Br)c2O)n1N ZINC000408720598 571134543 /nfs/dbraw/zinc/13/45/43/571134543.db2.gz WJDIPHMGVZAUHZ-PJQLUOCWSA-N 0 2 359.615 2.122 40 30 FDEBLN COc1cc(O)c2c(c1)CCC[C@@H](O)C(=O)C(=O)CCC[C@H](C)OC2=O ZINC000003982130 518282962 /nfs/dbraw/zinc/28/29/62/518282962.db2.gz QXPNJMHRUZCEAP-OVOCMQAOSA-N 0 2 364.394 1.520 40 30 biogenic,in-vitro FDEBLN C[C@@H](CNc1ccc([N+](=O)[O-])cc1Cl)N/C(=N/O)c1nonc1N ZINC000059381679 522336406 /nfs/dbraw/zinc/33/64/06/522336406.db2.gz HKDNREBZAWAJMY-LURJTMIESA-N 0 2 355.742 1.439 40 30 FDEBLN C=CCN1C(=O)C(=Cc2c(C)[nH]n(-c3ccccc3)c2=O)C(=O)NC1=S ZINC000408901796 570695992 /nfs/dbraw/zinc/69/59/92/570695992.db2.gz CKTYWYYHUZVBJJ-LFGHMXSPSA-N 0 2 368.418 1.381 40 30 FDEBLN O=C(CC1S/C(=N\C[C@H]2CCCO2)NC1=O)Nc1ccc(F)cc1 ZINC000006671669 263346383 /nfs/dbraw/zinc/34/63/83/263346383.db2.gz SHWVWQOUYILBDO-CHWSQXEVSA-N 0 2 351.403 1.921 40 30 FDEBLN O=C(C[C@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)Nc1ccc(F)cc1 ZINC000006671669 263346385 /nfs/dbraw/zinc/34/63/85/263346385.db2.gz SHWVWQOUYILBDO-CHWSQXEVSA-N 0 2 351.403 1.921 40 30 FDEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(OC)nn3)C2=O)cc1 ZINC000408536476 570519995 /nfs/dbraw/zinc/51/99/95/570519995.db2.gz ROLFSEXOTDYFBU-LBPRGKRZSA-N 0 2 369.337 1.095 40 30 FDEBLN Oc1c(Br)cc(CN=Nc2nn[nH]n2)cc1Br ZINC000100949455 222257301 /nfs/dbraw/zinc/25/73/01/222257301.db2.gz CKZDWLJGPRACOW-JYOAFUTRSA-N 0 2 361.985 1.876 40 30 FDEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)nn1 ZINC000408537063 570518796 /nfs/dbraw/zinc/51/87/96/570518796.db2.gz ULZSUUAHZXMADL-SECBINFHSA-N 0 2 357.301 1.226 40 30 FDEBLN CC1CC[NH+](CC(=O)N=C2C=CC(=S(=O)([O-])NC3CC3)C=C2)CC1 ZINC000409415998 570759204 /nfs/dbraw/zinc/75/92/04/570759204.db2.gz SLHIZFXVBKJEDP-UHFFFAOYSA-N 0 2 351.472 1.409 40 30 FDEBLN C=CCC1(OC(C)=O)Cc2c(O)c(O)c(n2OC(=O)c2ccccc2)C1 ZINC000017126720 211180931 /nfs/dbraw/zinc/18/09/31/211180931.db2.gz HJHJIHHVMPTNQS-RTHVDDQRSA-N 0 2 357.362 1.621 40 30 FDEBLN C=CCc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(OC)c1OC ZINC000008109944 518454593 /nfs/dbraw/zinc/45/45/93/518454593.db2.gz UUKNSAWIKWSYRJ-VOTSOKGWSA-N 0 2 359.338 1.888 40 30 FDEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)nn1 ZINC000408532524 570512680 /nfs/dbraw/zinc/51/26/80/570512680.db2.gz IHWPZQLFSJUKDI-GFCCVEGCSA-N 0 2 353.338 1.395 40 30 FDEBLN O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)C31CC1 ZINC000019202555 211207598 /nfs/dbraw/zinc/20/75/98/211207598.db2.gz RFANXZJDXURZHL-ZQZLKBNMSA-N 0 2 369.333 1.537 40 30 FDEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)nn1 ZINC000408537069 570518778 /nfs/dbraw/zinc/51/87/78/570518778.db2.gz ULZSUUAHZXMADL-VIFPVBQESA-N 0 2 357.301 1.226 40 30 FDEBLN C/C(=N\C[C@@H](O)CO)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000100370374 222243163 /nfs/dbraw/zinc/24/31/63/222243163.db2.gz LFCDDBGLJOXGGZ-NWGMWSOJSA-N 0 2 352.390 1.859 40 30 FDEBLN O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)C31CC1 ZINC000005008720 518325954 /nfs/dbraw/zinc/32/59/54/518325954.db2.gz RFANXZJDXURZHL-NDZIQZMESA-N 0 2 369.333 1.537 40 30 FDEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNCc2ccccn2)C1=O ZINC000408537332 570519189 /nfs/dbraw/zinc/51/91/89/570519189.db2.gz VIPWOKPKJSFPTI-JFENUBAZSA-N 0 2 352.350 1.560 40 30 FDEBLN COc1cccc(N2C(=O)NC(=O)C(=CNCc3ccccn3)C2=O)c1 ZINC000408531310 570512711 /nfs/dbraw/zinc/51/27/11/570512711.db2.gz GRHIJSLVENNQPT-BKQORJHRSA-N 0 2 352.350 1.560 40 30 FDEBLN COc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000001581984 518233360 /nfs/dbraw/zinc/23/33/60/518233360.db2.gz DFOYMPGCMOGNON-OQLLNIDSSA-N 0 2 351.340 1.621 40 30 FDEBLN O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000001758577 518234586 /nfs/dbraw/zinc/23/45/86/518234586.db2.gz VLVJIQLQZUBUMO-RIYZIHGNSA-N 0 2 366.311 1.521 40 30 FDEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNCc2ccccn2)C1=O ZINC000408537335 570519300 /nfs/dbraw/zinc/51/93/00/570519300.db2.gz VIPWOKPKJSFPTI-MDBUFAAASA-N 0 2 352.350 1.560 40 30 FDEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)nn1 ZINC000408533777 570514804 /nfs/dbraw/zinc/51/48/04/570514804.db2.gz KSHTZQJTKRZVDX-SNVBAGLBSA-N 0 2 369.337 1.095 40 30 FDEBLN C#CC[NH+](C)C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1 ZINC000020503934 518851138 /nfs/dbraw/zinc/85/11/38/518851138.db2.gz JPPKBHSVXPZWRP-OKZBNKHCSA-N 0 2 361.511 1.240 40 30 biogenic,in-vitro FDEBLN