smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)O[C@@H]1[C@H](O)C[C@@]2(C)[C@@H](CC[C@@H](C)[C@@]23Cc2c(c4c(cc2[O-])C(=O)NC4)O3)C1(C)C ZINC000229763371 560036248 /nfs/dbraw/zinc/03/62/48/560036248.db2.gz JOLITHWHEFIGDT-CGRAIUPUSA-N -1 3 443.540 3.084 10 0 IGAEHM C[C@@H](O)CCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000077300645 569293457 /nfs/dbraw/zinc/29/34/57/569293457.db2.gz RPKQQYYBEFCTLZ-CQSZACIVSA-N -1 3 438.919 3.238 10 0 in-vitro IGAEHM C[C@@H](O)CCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000077300645 569293459 /nfs/dbraw/zinc/29/34/59/569293459.db2.gz RPKQQYYBEFCTLZ-CQSZACIVSA-N -1 3 438.919 3.238 10 0 in-vitro IGAEHM C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(F)(F)F)C[C@H](C)N1 ZINC000027524871 132225956 /nfs/dbraw/zinc/22/59/56/132225956.db2.gz PMDYOPDUZHOKIT-AOOOYVTPSA-N -1 3 427.398 3.379 10 0 IGAEHM C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4F)c3c2F)CCN1 ZINC000032051894 132226128 /nfs/dbraw/zinc/22/61/28/132226128.db2.gz BOZFMCOZVKUGON-JTQLQIEISA-N -1 3 435.377 3.043 10 0 IGAEHM Cc1ccc2c(c1)N(S(=O)(=O)c1nnc([N-]C(=O)c3ccccc3F)s1)[C@@H](C)C2 ZINC000041085440 526169979 /nfs/dbraw/zinc/16/99/79/526169979.db2.gz UOESCDHOJHODKZ-LBPRGKRZSA-N -1 3 432.502 3.378 10 0 IGAEHM O=C(CSc1nnc2[n-]c(=O)c(-c3ccc(Cl)cc3)nn21)Nc1ccc(F)cc1 ZINC000022720354 527091357 /nfs/dbraw/zinc/09/13/57/527091357.db2.gz QRXIYLTXKZYPCY-UHFFFAOYSA-N -1 3 430.852 3.415 10 0 IGAEHM Cc1c(F)c(N2CCN[C@H](C)C2)cc2c1c(=O)c(C(=O)[O-])cn2-c1ccc(F)cc1F ZINC000003643145 562937263 /nfs/dbraw/zinc/93/72/63/562937263.db2.gz XZNQOBYNPFMFPP-LLVKDONJSA-N -1 3 431.414 3.213 10 0 IGAEHM Cc1cc(F)ccc1-n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C[C@H](C)N[C@@H](C)C3)cc21 ZINC000026746965 563036403 /nfs/dbraw/zinc/03/64/03/563036403.db2.gz YXOXXCCLXWLWBV-KBPBESRZSA-N -1 3 427.451 3.462 10 0 IGAEHM COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3ccc(C)cc3C)[n-]c2=O)cc1 ZINC000022720573 523250533 /nfs/dbraw/zinc/25/05/33/523250533.db2.gz SQNWUQDPYPEBJS-UHFFFAOYSA-N -1 3 436.497 3.248 10 0 IGAEHM Cc1c(F)c(N2CCN[C@@H](C)C2)cc2c1c(=O)c(C(=O)[O-])cn2-c1ccc(F)cc1F ZINC000013649753 132225371 /nfs/dbraw/zinc/22/53/71/132225371.db2.gz XZNQOBYNPFMFPP-NSHDSACASA-N -1 3 431.414 3.213 10 0 IGAEHM CNC(=O)[C@H]1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)c2)C1 ZINC000021710912 524115603 /nfs/dbraw/zinc/11/56/03/524115603.db2.gz BZGRXROYMGOCNQ-IBGZPJMESA-N -1 3 443.569 3.011 10 0 IGAEHM O=C([O-])C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CCN1CCN(c2ccccn2)CC1 ZINC000020463396 527628342 /nfs/dbraw/zinc/62/83/42/527628342.db2.gz NRLAYPDCLSQKDW-VXKWHMMOSA-N -1 3 442.604 3.113 10 0 IGAEHM Cc1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1nnc([N-]C(=O)c2ccccc2F)s1 ZINC000008587885 562950525 /nfs/dbraw/zinc/95/05/25/562950525.db2.gz WUCDUPDORKWNCY-GFCCVEGCSA-N -1 3 432.502 3.378 10 0 IGAEHM C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4F)c3c2F)CCN1 ZINC000032051890 132226225 /nfs/dbraw/zinc/22/62/25/132226225.db2.gz BOZFMCOZVKUGON-SNVBAGLBSA-N -1 3 435.377 3.043 10 0 IGAEHM O=C([O-])CN1CCN(c2cc(-c3ccccn3)nc(-c3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000073685681 527610767 /nfs/dbraw/zinc/61/07/67/527610767.db2.gz CTDALJNUFOBULX-UHFFFAOYSA-N -1 3 443.429 3.431 10 0 IGAEHM C[C@H](O)CCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000077300644 569293450 /nfs/dbraw/zinc/29/34/50/569293450.db2.gz RPKQQYYBEFCTLZ-AWEZNQCLSA-N -1 3 438.919 3.238 10 0 in-vitro IGAEHM C[C@H](O)CCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000077300644 569293452 /nfs/dbraw/zinc/29/34/52/569293452.db2.gz RPKQQYYBEFCTLZ-AWEZNQCLSA-N -1 3 438.919 3.238 10 0 in-vitro IGAEHM COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3cc(C)ccc3C)[n-]c2=O)cc1 ZINC000022720570 523249894 /nfs/dbraw/zinc/24/98/94/523249894.db2.gz PTBVSFZGTCQLMU-UHFFFAOYSA-N -1 3 436.497 3.248 10 0 IGAEHM COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3cc(C)cc(C)c3)[n-]c2=O)cc1 ZINC000022720564 523250121 /nfs/dbraw/zinc/25/01/21/523250121.db2.gz UNLPHGGAVAYVGO-UHFFFAOYSA-N -1 3 436.497 3.248 10 0 IGAEHM CCc1ccc(NC(=O)CSc2nnc3[n-]c(=O)c(-c4ccc(OC)cc4)nn32)cc1 ZINC000022720579 523975608 /nfs/dbraw/zinc/97/56/08/523975608.db2.gz SZVJTINZKDLABH-UHFFFAOYSA-N -1 3 436.497 3.194 10 0 IGAEHM Cc1ccc2c(c1)N(S(=O)(=O)c1nnc([N-]C(=O)c3ccccc3F)s1)[C@H](C)C2 ZINC000041085437 526169810 /nfs/dbraw/zinc/16/98/10/526169810.db2.gz UOESCDHOJHODKZ-GFCCVEGCSA-N -1 3 432.502 3.378 10 0 IGAEHM CCC(=O)N(Cc1ccco1)Cc1nc(COC)c(Cc2cccc(OC)c2)c(=O)[n-]1 ZINC000096317816 557451588 /nfs/dbraw/zinc/45/15/88/557451588.db2.gz IXODHPPSKVDFIH-UHFFFAOYSA-N -1 3 425.485 3.048 10 0 IGAEHM COc1ccc(Nc2cc(NCC[N-]S(=O)(=O)c3ccc(F)cc3F)nc(C)n2)cc1 ZINC000224139039 568906592 /nfs/dbraw/zinc/90/65/92/568906592.db2.gz YULDLYISWKGFHA-UHFFFAOYSA-N -1 3 449.483 3.206 10 0 IGAEHM CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCc3ccccc3Cl)c([O-])c2c1 ZINC000004654443 556855367 /nfs/dbraw/zinc/85/53/67/556855367.db2.gz IIVQHEPFEBPBHN-UHFFFAOYSA-N -1 3 447.944 3.142 10 0 IGAEHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1cccc2ccccc21)NCc1ccco1 ZINC000000756837 557170297 /nfs/dbraw/zinc/17/02/97/557170297.db2.gz DXZDLSWNECMPJR-UHFFFAOYSA-N -1 3 431.477 3.264 10 0 IGAEHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1cccc2ccccc21)NCc1ccco1 ZINC000000756837 557170300 /nfs/dbraw/zinc/17/03/00/557170300.db2.gz DXZDLSWNECMPJR-UHFFFAOYSA-N -1 3 431.477 3.264 10 0 IGAEHM C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(F)(F)F)C[C@@H](C)N1 ZINC000027524870 132226052 /nfs/dbraw/zinc/22/60/52/132226052.db2.gz PMDYOPDUZHOKIT-NXEZZACHSA-N -1 3 427.398 3.379 10 0 IGAEHM CCC[C@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[n-]1 ZINC000036206932 568972793 /nfs/dbraw/zinc/97/27/93/568972793.db2.gz NFLXGNOVJKQLKB-INIZCTEOSA-N -1 3 429.542 3.243 10 0 IGAEHM Cc1ccc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4C[C@@H](C)N[C@H](C)C4)cc32)c(F)c1 ZINC000026753259 132225742 /nfs/dbraw/zinc/22/57/42/132225742.db2.gz CXSFFUFHKWSZFZ-ZIAGYGMSSA-N -1 3 427.451 3.462 10 0 IGAEHM COc1ccc(NC(=O)N2CCc3nc(Cc4ccc(F)cc4)[n-]c(=O)c3C2)c(OC)c1 ZINC000016531315 568920639 /nfs/dbraw/zinc/92/06/39/568920639.db2.gz NOPUCDIVOYKRPT-UHFFFAOYSA-N -1 3 438.459 3.107 10 0 IGAEHM CCc1nn2c(nc(COc3ccc([N-]S(=O)(=O)c4ccccc4)cc3)cc2=O)s1 ZINC000009858732 569571705 /nfs/dbraw/zinc/57/17/05/569571705.db2.gz QSCOYGMKAXXABN-UHFFFAOYSA-N -1 3 442.522 3.093 10 0 IGAEHM O=C([O-])CN1CCN(c2cc(-c3ccncc3)nc(-c3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000073685675 527611600 /nfs/dbraw/zinc/61/16/00/527611600.db2.gz QSGIKSASTXDZMH-UHFFFAOYSA-N -1 3 443.429 3.431 10 0 IGAEHM Cc1noc(C)c1S(=O)(=O)[N-]Cc1ccc2c(c1)N(C(=O)c1ccccc1)[C@@H](C)C2 ZINC000065003689 556831760 /nfs/dbraw/zinc/83/17/60/556831760.db2.gz PKYPPCZVMVRFSY-AWEZNQCLSA-N -1 3 425.510 3.361 10 0 IGAEHM COc1ccccc1NC(=O)CSc1nnc2[n-]c(=O)c(-c3ccc(Cl)cc3)nn21 ZINC000022720345 524599023 /nfs/dbraw/zinc/59/90/23/524599023.db2.gz JPGXUYADKLFENA-UHFFFAOYSA-N -1 3 442.888 3.285 10 0 IGAEHM COc1ccc(C(=O)CSc2nnc3[n-]c(=O)c(-c4ccc(C)cc4)nn32)cc1OC ZINC000022720121 523592296 /nfs/dbraw/zinc/59/22/96/523592296.db2.gz SWSUAMOAVXIHOU-UHFFFAOYSA-N -1 3 437.481 3.193 10 0 IGAEHM O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2)ccc1N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000033253725 569584709 /nfs/dbraw/zinc/58/47/09/569584709.db2.gz ZFUYMTFOCHOAEZ-SFHVURJKSA-N -1 3 443.569 3.498 10 0 IGAEHM CCN(CCN(C)C)c1ncc(NC(=O)c2ccc(Br)cc2)cc1C(=O)[O-] ZINC000064978680 569077982 /nfs/dbraw/zinc/07/79/82/569077982.db2.gz TWTZTQUZIVFSIC-UHFFFAOYSA-N -1 3 435.322 3.183 10 0 IGAEHM CC(C)(C)c1nn2c(nnc2SCC(=O)Nc2ccccc2C(F)(F)F)[n-]c1=O ZINC000022721157 519118981 /nfs/dbraw/zinc/11/89/81/519118981.db2.gz DUTLYCZSOVMMML-UHFFFAOYSA-N -1 3 426.424 3.272 10 0 IGAEHM Cc1ccc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4C[C@@H](C)N[C@@H](C)C4)cc32)c(F)c1 ZINC000026753263 132225990 /nfs/dbraw/zinc/22/59/90/132225990.db2.gz CXSFFUFHKWSZFZ-OKILXGFUSA-N -1 3 427.451 3.462 10 0 IGAEHM Cc1ccc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4C[C@H](C)N[C@@H](C)C4)cc32)c(F)c1 ZINC000026753268 132226056 /nfs/dbraw/zinc/22/60/56/132226056.db2.gz CXSFFUFHKWSZFZ-KBPBESRZSA-N -1 3 427.451 3.462 10 0 IGAEHM C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(F)(F)F)C[C@H](C)N1 ZINC000027524872 132225976 /nfs/dbraw/zinc/22/59/76/132225976.db2.gz PMDYOPDUZHOKIT-UWVGGRQHSA-N -1 3 427.398 3.379 10 0 IGAEHM O=C([O-])CN1CCN(c2cc(-c3cccnc3)nc(-c3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000073685679 527611896 /nfs/dbraw/zinc/61/18/96/527611896.db2.gz GWSOSQAAURHHMX-UHFFFAOYSA-N -1 3 443.429 3.431 10 0 IGAEHM O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2)ccc1N1CCC[C@H](C[NH+]2CCCC2)C1 ZINC000033253726 569584711 /nfs/dbraw/zinc/58/47/11/569584711.db2.gz ZFUYMTFOCHOAEZ-GOSISDBHSA-N -1 3 443.569 3.498 10 0 IGAEHM O=C(CSc1nnc2[n-]c(=O)c(-c3ccc(Cl)cc3)nn21)Nc1ccccc1F ZINC000022720351 527091766 /nfs/dbraw/zinc/09/17/66/527091766.db2.gz IKTVVENAONSGSX-UHFFFAOYSA-N -1 3 430.852 3.415 10 0 IGAEHM Cc1noc(C)c1S(=O)(=O)[N-]Cc1ccc2c(c1)N(C(=O)c1ccccc1)[C@H](C)C2 ZINC000065003686 556831774 /nfs/dbraw/zinc/83/17/74/556831774.db2.gz PKYPPCZVMVRFSY-CQSZACIVSA-N -1 3 425.510 3.361 10 0 IGAEHM CC(=O)O[C@@H]1[C@H](O)C[C@@]2(C)[C@H](CC[C@@H](C)[C@@]23Cc2c(c4c(cc2[O-])C(=O)NC4)O3)C1(C)C ZINC000229763381 560036254 /nfs/dbraw/zinc/03/62/54/560036254.db2.gz JOLITHWHEFIGDT-PNBSKMIYSA-N -1 3 443.540 3.084 10 0 IGAEHM Cc1cc(F)ccc1-n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C[C@@H](C)N[C@@H](C)C3)cc21 ZINC000026746956 132225753 /nfs/dbraw/zinc/22/57/53/132225753.db2.gz YXOXXCCLXWLWBV-OKILXGFUSA-N -1 3 427.451 3.462 10 0 IGAEHM C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4F)c3c2F)C[C@@H](C)N1 ZINC000032051919 132226214 /nfs/dbraw/zinc/22/62/14/132226214.db2.gz DENFGZRZUOJXKX-GHMZBOCLSA-N -1 3 449.404 3.432 10 0 IGAEHM C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4F)c3c2F)C[C@H](C)N1 ZINC000032051922 132226434 /nfs/dbraw/zinc/22/64/34/132226434.db2.gz DENFGZRZUOJXKX-PHIMTYICSA-N -1 3 449.404 3.432 10 0 IGAEHM CCS(=O)(=O)[N-]c1cc2nc(-c3ccccc3)n(C)c2c(C(=O)NCCSC)c1 ZINC000012151385 521684399 /nfs/dbraw/zinc/68/43/99/521684399.db2.gz JUMGHMLROYRDLX-UHFFFAOYSA-N -1 3 432.571 3.095 10 0 IGAEHM CCC[C@@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[n-]1 ZINC000036206933 568972648 /nfs/dbraw/zinc/97/26/48/568972648.db2.gz NFLXGNOVJKQLKB-MRXNPFEDSA-N -1 3 429.542 3.243 10 0 IGAEHM C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@H](C)N1 ZINC000032016648 132226249 /nfs/dbraw/zinc/22/62/49/132226249.db2.gz CTWGYQIEMLEBCD-TXEJJXNPSA-N -1 3 431.414 3.293 10 0 IGAEHM C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4F)c3c2F)C[C@H](C)N1 ZINC000032051929 132226402 /nfs/dbraw/zinc/22/64/02/132226402.db2.gz DENFGZRZUOJXKX-QWRGUYRKSA-N -1 3 449.404 3.432 10 0 IGAEHM CNC(=O)[C@@H]1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)c2)C1 ZINC000021710909 524081773 /nfs/dbraw/zinc/08/17/73/524081773.db2.gz BZGRXROYMGOCNQ-LJQANCHMSA-N -1 3 443.569 3.011 10 0 IGAEHM CC(=O)O[C@@H]1[C@H](O)C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(c4c(cc2[O-])C(=O)NC4)O3)C1(C)C ZINC000103237887 560052365 /nfs/dbraw/zinc/05/23/65/560052365.db2.gz JOLITHWHEFIGDT-ZNHXSYRVSA-N -1 3 443.540 3.084 10 0 IGAEHM COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3ccccc3Cl)[n-]c2=O)cc1 ZINC000022720558 523250785 /nfs/dbraw/zinc/25/07/85/523250785.db2.gz GKGQDWRMGYNHCM-UHFFFAOYSA-N -1 3 442.888 3.285 10 0 IGAEHM O=C(c1cccc(OC(F)(F)F)c1)N1C[C@H]2C[C@@H]1[C@@H]([N-]S(=O)(=O)c1cccs1)C2 ZINC000096095747 557721074 /nfs/dbraw/zinc/72/10/74/557721074.db2.gz HTODZKCGZWOOLE-BYCMXARLSA-N -1 3 446.472 3.228 10 0 IGAEHM C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@H](C)N1 ZINC000032016649 132226246 /nfs/dbraw/zinc/22/62/46/132226246.db2.gz CTWGYQIEMLEBCD-RYUDHWBXSA-N -1 3 431.414 3.293 10 0 IGAEHM COc1ccc(CSCC2(CSCc3ccc(OC)cc3)NC(=O)[N-]C2=O)cc1 ZINC000027182046 563040279 /nfs/dbraw/zinc/04/02/79/563040279.db2.gz MDARUFYRRIQPHF-UHFFFAOYSA-N -1 3 432.567 3.449 10 0 IGAEHM Cc1cc(F)ccc1-n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C[C@@H](C)N[C@H](C)C3)cc21 ZINC000026746952 132225769 /nfs/dbraw/zinc/22/57/69/132225769.db2.gz YXOXXCCLXWLWBV-ZIAGYGMSSA-N -1 3 427.451 3.462 10 0 IGAEHM C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@@H](C)N1 ZINC000032016647 132226209 /nfs/dbraw/zinc/22/62/09/132226209.db2.gz CTWGYQIEMLEBCD-VXGBXAGGSA-N -1 3 431.414 3.293 10 0 IGAEHM COc1cccc(NC(=O)CSc2nnc3[n-]c(=O)c(-c4ccc(Cl)cc4)nn32)c1 ZINC000022720348 526179383 /nfs/dbraw/zinc/17/93/83/526179383.db2.gz VWFOJAYTGVPBJE-UHFFFAOYSA-N -1 3 442.888 3.285 10 0 IGAEHM O=C(CSc1nnc2[n-]c(=O)c(-c3ccc(F)cc3)nn21)Nc1ccc(Cl)cc1 ZINC000022720695 527091199 /nfs/dbraw/zinc/09/11/99/527091199.db2.gz ZOSXTDLZHUJWFN-UHFFFAOYSA-N -1 3 430.852 3.415 10 0 IGAEHM Cc1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1nnc([N-]C(=O)c2ccccc2F)s1 ZINC000008587884 562950514 /nfs/dbraw/zinc/95/05/14/562950514.db2.gz WUCDUPDORKWNCY-LBPRGKRZSA-N -1 3 432.502 3.378 10 0 IGAEHM CC(=O)O[C@@H]1[C@H](O)C[C@@]2(C)[C@H](CC[C@@H](C)[C@]23Cc2c(c4c(cc2[O-])C(=O)NC4)O3)C1(C)C ZINC000108226021 560045561 /nfs/dbraw/zinc/04/55/61/560045561.db2.gz JOLITHWHEFIGDT-IWIPPIBASA-N -1 3 443.540 3.084 10 0 IGAEHM O=C(c1ccc(C(F)(F)F)s1)N1C[C@@H]2C[C@H]1C[C@@H]2[N-]S(=O)(=O)c1cccs1 ZINC000097077240 569402972 /nfs/dbraw/zinc/40/29/72/569402972.db2.gz SLIIDFQDXZEZKR-DCAQKATOSA-N -1 3 436.502 3.410 10 0 IGAEHM