smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)COc1ccc(C(C)(C)C)cc1C(C)(C)C ZINC000012767459 523572592 /nfs/dbraw/zinc/57/25/92/523572592.db2.gz SANSMPKWEZYTND-UHFFFAOYSA-N -1 3 441.597 4.617 50 0 IJAAHM Cc1c(C(=O)[O-])sc2ncnc(NCC3CCN(Cc4ccccc4Cl)CC3)c12 ZINC000021715907 525668119 /nfs/dbraw/zinc/66/81/19/525668119.db2.gz RYVRKVMRGJXLAL-UHFFFAOYSA-N -1 3 430.961 4.675 50 0 IJAAHM Cc1oc(-c2ccc(C)cc2)nc1CSc1nc2c(nc[n-]c2=O)n1-c1ccc(C)cc1 ZINC000012462035 526731377 /nfs/dbraw/zinc/73/13/77/526731377.db2.gz FJMIWWZOCSYGKM-UHFFFAOYSA-N -1 3 443.532 4.981 50 0 biogenic,in-vitro IJAAHM O=C1CCCN1c1ccc(NCc2nc(=O)c3c(-c4ccc(F)cc4)csc3[n-]2)cc1 ZINC000012522180 526980268 /nfs/dbraw/zinc/98/02/68/526980268.db2.gz MLHITMUPYWEERQ-UHFFFAOYSA-N -1 3 434.496 4.530 50 0 IJAAHM O=C(CSCc1nc(=O)c2c(-c3cccs3)csc2[n-]1)NC1CCCCCC1 ZINC000012791840 527030553 /nfs/dbraw/zinc/03/05/53/527030553.db2.gz GOWWMSGASNLUIS-UHFFFAOYSA-N -1 3 433.624 4.785 50 0 IJAAHM COc1ccc(C(=O)NC(=S)Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1 ZINC000000882056 555577649 /nfs/dbraw/zinc/57/76/49/555577649.db2.gz WGHUEDDTTDUESP-UHFFFAOYSA-N -1 3 435.530 4.804 50 0 IJAAHM CCCCCSc1nnc2c(n1)O[C@]1([N-]c3ccccc3-2)C(=O)Nc2ccc(F)cc21 ZINC000002095996 555741971 /nfs/dbraw/zinc/74/19/71/555741971.db2.gz LHEAAMCDLYNVAY-QFIPXVFZSA-N -1 3 437.500 4.569 50 0 IJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)COc3cc(C)cc(C)c3)cc2)c(C)c1 ZINC000002852296 555839856 /nfs/dbraw/zinc/83/98/56/555839856.db2.gz SCLVVXYFVVTFQZ-UHFFFAOYSA-N -1 3 438.549 4.739 50 0 IJAAHM CCOC(=O)c1c2cc([O-])c(Br)cc2n(-c2ccc(C)cc2)c1CN(C)C ZINC000008453886 556184689 /nfs/dbraw/zinc/18/46/89/556184689.db2.gz HVHPQMBRWAKQKF-UHFFFAOYSA-N -1 3 431.330 4.645 50 0 IJAAHM Cc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccccc2Br)cc1[O-] ZINC000013941649 556338598 /nfs/dbraw/zinc/33/85/98/556338598.db2.gz RZBQWEDZGWJHSI-UHFFFAOYSA-N -1 3 425.282 4.968 50 0 IJAAHM Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1[N-]S(=O)(=O)Cc1ccccc1 ZINC000032610736 556408637 /nfs/dbraw/zinc/40/86/37/556408637.db2.gz DYLZKOFYEPMQTQ-UHFFFAOYSA-N -1 3 440.352 4.785 50 0 IJAAHM O=c1ccc2cc(S(=O)(=O)[N-]c3ccc(NCc4ccccc4)c(Cl)c3)ccc2o1 ZINC000072275410 556456013 /nfs/dbraw/zinc/45/60/13/556456013.db2.gz OUUVCMGOBZVECX-UHFFFAOYSA-N -1 3 440.908 4.859 50 0 IJAAHM CCSc1nnc([N-]C(=O)c2cc3c(C)nn(Cc4ccc(C)cc4)c3s2)s1 ZINC000013114602 556467085 /nfs/dbraw/zinc/46/70/85/556467085.db2.gz VNQKZKDVWWWKQL-UHFFFAOYSA-N -1 3 429.596 4.979 50 0 IJAAHM COc1cc(C(=O)Nc2cc(C)c([O-])c(-c3nc4ccccc4o3)c2)cc(OC)c1OC ZINC000013568802 556521313 /nfs/dbraw/zinc/52/13/13/556521313.db2.gz VDUVWQJVROJGFZ-UHFFFAOYSA-N -1 3 434.448 4.787 50 0 IJAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NC4CCC(C)CC4)CC3)cc2)cc1 ZINC000033274674 556558666 /nfs/dbraw/zinc/55/86/66/556558666.db2.gz DWBYVMSMPYNEET-UHFFFAOYSA-N -1 3 440.609 4.776 50 0 IJAAHM O=C(C[C@H](c1ccccc1)c1cc(Cl)ccc1[O-])N1CCN(Cc2ccccc2)CC1 ZINC000016361726 556602699 /nfs/dbraw/zinc/60/26/99/556602699.db2.gz LGALQIJNMPNPHA-HSZRJFAPSA-N -1 3 434.967 4.912 50 0 IJAAHM O=c1nc(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)[n-]c2sc(-c3ccccc3)cc21 ZINC000058171264 556768354 /nfs/dbraw/zinc/76/83/54/556768354.db2.gz RESSXRFUOSODBY-LJQANCHMSA-N -1 3 445.544 4.760 50 0 IJAAHM COc1ccc(Oc2cc(C[N-]S(=O)(=O)c3c(Cl)cccc3Cl)ccn2)cc1 ZINC000059829548 556804628 /nfs/dbraw/zinc/80/46/28/556804628.db2.gz UPIDHFIMQKIVTK-UHFFFAOYSA-N -1 3 439.320 4.668 50 0 IJAAHM CCc1ccc(-n2nc(C)c3c2NC(=O)CC3=C([O-])c2ccc(Br)cc2)cc1 ZINC000046057583 557029137 /nfs/dbraw/zinc/02/91/37/557029137.db2.gz BLBKMMMNIVRZHI-GOSISDBHSA-N -1 3 438.325 4.814 50 0 IJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C([O-])=C3ON2c2ccccc2C)cc1 ZINC000017887657 557127571 /nfs/dbraw/zinc/12/75/71/557127571.db2.gz MXDJBYWEIIEIQR-DNVJHFABSA-N -1 3 448.906 4.708 50 0 IJAAHM COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cc(Cl)c([O-])c(OC)c2)c(OC)c1 ZINC000024034238 557132632 /nfs/dbraw/zinc/13/26/32/557132632.db2.gz LEDSENQGCIHDFZ-QFIPXVFZSA-N -1 3 440.883 4.843 50 0 IJAAHM O=C1[C@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@H]2c1cccs1 ZINC000018119221 557238278 /nfs/dbraw/zinc/23/82/78/557238278.db2.gz QJAIQSRXULGGAZ-XPWALMASSA-N -1 3 426.497 4.952 50 0 IJAAHM O=c1c2c(C=Cc3ccccc3)[n-]n(-c3ccccc3)c-2c(O)n1-c1ccc(Cl)cc1 ZINC000102652305 557304835 /nfs/dbraw/zinc/30/48/35/557304835.db2.gz JZODCCJOWSBIEW-JGMYCQGLSA-N -1 3 427.891 4.788 50 0 IJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc3ccccc3c1)ON(c1ccccc1)[C@@H]2c1ccc(O)cc1 ZINC000102722059 557368849 /nfs/dbraw/zinc/36/88/49/557368849.db2.gz NPFRISRZXQKFFD-ISJGIBHGSA-N -1 3 436.467 4.597 50 0 IJAAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cc(OC)cc(OC)c3)C2)cc1 ZINC000102745043 557377566 /nfs/dbraw/zinc/37/75/66/557377566.db2.gz LKHWEYKXPUEDCQ-FPTDNZKUSA-N -1 3 448.479 4.724 50 0 IJAAHM Cc1ccc(C(C)C)c(OCC(=O)N2NC(C3CCCCC3)=C[C@@]2([O-])C(F)(F)F)c1 ZINC000004860225 557398066 /nfs/dbraw/zinc/39/80/66/557398066.db2.gz YVYYYARQMKSIPB-OAQYLSRUSA-N -1 3 426.479 4.917 50 0 IJAAHM C[C@H]1CCc2c(sc3nc(-c4cc5cc(Br)ccc5oc4=O)[n-]c(=O)c32)C1 ZINC000008588374 562950767 /nfs/dbraw/zinc/95/07/67/562950767.db2.gz NPHSFQFAFCJIAJ-VIFPVBQESA-N -1 3 443.322 4.645 50 0 IJAAHM COc1ccc([C@H]2c3c([n-]nc3-c3ccc(F)cc3)C(=O)N2c2ccccc2)cc1OC ZINC000009360579 562969635 /nfs/dbraw/zinc/96/96/35/562969635.db2.gz ROTCUWUVLDPCSI-DEOSSOPVSA-N -1 3 429.451 4.983 50 0 IJAAHM COc1ccc([C@H]2c3c(n[n-]c3-c3ccc(F)cc3)C(=O)N2c2ccccc2)cc1OC ZINC000009360579 562969636 /nfs/dbraw/zinc/96/96/36/562969636.db2.gz ROTCUWUVLDPCSI-DEOSSOPVSA-N -1 3 429.451 4.983 50 0 IJAAHM C[C@H]1CCCC[C@@H]1NC(=O)CSCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000015796833 568838947 /nfs/dbraw/zinc/83/89/47/568838947.db2.gz LAEQCPCQGSLNOC-YOEHRIQHSA-N -1 3 427.595 4.580 50 0 IJAAHM COc1cc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)cc(OC)c1OC ZINC000001518186 568841078 /nfs/dbraw/zinc/84/10/78/568841078.db2.gz SRSKJXGPYLOXOB-UHFFFAOYSA-N -1 3 436.489 4.947 50 0 IJAAHM Cc1cc(-c2ccc(=O)[nH]n2)cc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3)cc2)c1C ZINC000015866607 568850794 /nfs/dbraw/zinc/85/07/94/568850794.db2.gz RIUJYTRXODYGOO-UHFFFAOYSA-N -1 3 447.516 4.647 50 0 IJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C([O-])=C3ON2c2ccccc2C)cc1 ZINC000238901816 568910209 /nfs/dbraw/zinc/91/02/09/568910209.db2.gz MXDJBYWEIIEIQR-ZLNRFVROSA-N -1 3 448.906 4.708 50 0 IJAAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2c1ccccc1 ZINC000239434027 568911665 /nfs/dbraw/zinc/91/16/65/568911665.db2.gz YXEPNMZUECRAEI-NJDAHSKKSA-N -1 3 449.304 4.500 50 0 IJAAHM CC1(C)C[C@]2(CCCN(Cc3nc4c(c(=O)[n-]3)C3(CCCC3)Cc3ccccc3-4)C2)CCO1 ZINC000017057457 568929156 /nfs/dbraw/zinc/92/91/56/568929156.db2.gz UFYFORFRKLSCCV-MHZLTWQESA-N -1 3 447.623 4.976 50 0 biogenic IJAAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1[O-])C[C@H](c1ccc(F)c(Cl)c1)N2 ZINC000065298624 569132121 /nfs/dbraw/zinc/13/21/21/569132121.db2.gz LHWUDZUQOONMAK-LJQANCHMSA-N -1 3 445.922 4.657 50 0 biogenic IJAAHM CCC[C@@H]1CCc2c(sc([N-]C(=O)c3c(F)c(F)c(F)c(F)c3F)c2C(N)=O)C1 ZINC000013322547 569154981 /nfs/dbraw/zinc/15/49/81/569154981.db2.gz WETYXUACUBQISL-SSDOTTSWSA-N -1 3 432.414 4.700 50 0 IJAAHM Cc1cc(C)n2nc(C(=O)[N-]c3nc(-c4cccs4)c(-c4cccs4)s3)nc2n1 ZINC000014625097 569159572 /nfs/dbraw/zinc/15/95/72/569159572.db2.gz UAEKWKKEIUKCLR-UHFFFAOYSA-N -1 3 438.563 4.907 50 0 IJAAHM CCOC(=O)[C@@]([O-])(c1ccc(N(C)C(=O)Nc2ccc3ccccc3c2)cc1)C(F)(F)F ZINC000002256947 569217005 /nfs/dbraw/zinc/21/70/05/569217005.db2.gz JVFHMRADPDBHFM-QFIPXVFZSA-N -1 3 446.425 4.821 50 0 IJAAHM CCOC(=O)[C@]([O-])(c1ccc(N(C)C(=O)Nc2ccc3ccccc3c2)cc1)C(F)(F)F ZINC000002256948 569217016 /nfs/dbraw/zinc/21/70/16/569217016.db2.gz JVFHMRADPDBHFM-JOCHJYFZSA-N -1 3 446.425 4.821 50 0 IJAAHM Cc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1ccc(Nc2ccc(-n3cccn3)nn2)cc1 ZINC000013009971 569306739 /nfs/dbraw/zinc/30/67/39/569306739.db2.gz ZSQXCYGIAPHIKA-UHFFFAOYSA-N -1 3 448.552 4.639 50 0 IJAAHM COc1ccc(Cl)c2c(=O)c3c([n-]c12)CCN(CC(=O)Nc1ccc(C)c(Cl)c1)C3 ZINC000096326898 569396298 /nfs/dbraw/zinc/39/62/98/569396298.db2.gz QUIUFBSUDMPZSG-UHFFFAOYSA-N -1 3 446.334 4.561 50 0 IJAAHM Cc1ccc(C[N-]S(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3)ccc2F)cc1 ZINC000003022339 569435995 /nfs/dbraw/zinc/43/59/95/569435995.db2.gz CGJQRACZCPOFLE-UHFFFAOYSA-N -1 3 432.904 4.518 50 0 IJAAHM C[C@@H]1CCc2c(sc3[n-]c(COC(=O)C4c5ccccc5-c5ccccc54)nc(=O)c23)C1 ZINC000003397816 569449492 /nfs/dbraw/zinc/44/94/92/569449492.db2.gz IBZZHCVYRJAXEL-CQSZACIVSA-N -1 3 442.540 4.965 50 0 IJAAHM O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccco2)c1 ZINC000003450760 569451584 /nfs/dbraw/zinc/45/15/84/569451584.db2.gz PYJOOGFHIVIUOM-UHFFFAOYSA-N -1 3 440.908 4.817 50 0 IJAAHM COC(=O)c1c([N-]C(=O)c2nc(SC(C)C)ncc2Cl)sc2c1CCCC2 ZINC000008916270 569485751 /nfs/dbraw/zinc/48/57/51/569485751.db2.gz FJPDKFORLUZWFM-UHFFFAOYSA-N -1 3 425.963 4.610 50 0 IJAAHM CCCN1c2cc([N-]S(=O)(=O)c3c(C)c(C)cc(C)c3C)ccc2OCC(C)(C)C1=O ZINC000009171808 569509479 /nfs/dbraw/zinc/50/94/79/569509479.db2.gz HRNIGXBXIDPDID-UHFFFAOYSA-N -1 3 444.597 4.883 50 0 IJAAHM O=C(Nc1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)c1ccc(C(F)(F)F)cc1 ZINC000009335550 569523331 /nfs/dbraw/zinc/52/33/31/569523331.db2.gz AWMOTJUOQSEVMW-UHFFFAOYSA-N -1 3 438.402 4.898 50 0 IJAAHM COc1ccc([C@@H]2c3c([n-]nc3-c3ccc(F)cc3)C(=O)N2c2ccccc2)c(OC)c1 ZINC000009380427 569527941 /nfs/dbraw/zinc/52/79/41/569527941.db2.gz FPZZNWRGTJCUFP-XMMPIXPASA-N -1 3 429.451 4.983 50 0 IJAAHM COc1ccc([C@@H]2c3c(n[n-]c3-c3ccc(F)cc3)C(=O)N2c2ccccc2)c(OC)c1 ZINC000009380427 569527942 /nfs/dbraw/zinc/52/79/42/569527942.db2.gz FPZZNWRGTJCUFP-XMMPIXPASA-N -1 3 429.451 4.983 50 0 IJAAHM COc1ccc(S(=O)(=O)[N-]c2cccc(-c3nc4cccnc4s3)c2C)cc1C ZINC000009403981 569529555 /nfs/dbraw/zinc/52/95/55/569529555.db2.gz HXKQGIISWCDXTM-UHFFFAOYSA-N -1 3 425.535 4.785 50 0 IJAAHM COc1ccc2c(CNCc3cccc(OC)c3)c(C(=O)[O-])n(Cc3ccccc3F)c2c1 ZINC000009531963 569545221 /nfs/dbraw/zinc/54/52/21/569545221.db2.gz KRMZCBZXYZCQHA-UHFFFAOYSA-N -1 3 448.494 4.834 50 0 IJAAHM O=C([O-])c1c(CNCc2ccc3c(c2)OCO3)c2ccccc2n1Cc1cccc(F)c1 ZINC000009531620 569545246 /nfs/dbraw/zinc/54/52/46/569545246.db2.gz OYFOSWFQEFAGEM-UHFFFAOYSA-N -1 3 432.451 4.545 50 0 IJAAHM COc1ccc(Cn2c3cc(OC)ccc3c(CNCc3cccs3)c2C(=O)[O-])cc1 ZINC000009532319 569545328 /nfs/dbraw/zinc/54/53/28/569545328.db2.gz KQVCPTOCAUKKLJ-UHFFFAOYSA-N -1 3 436.533 4.756 50 0 IJAAHM CCNc1cc(C)nc(Nc2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)n1 ZINC000009572439 569547748 /nfs/dbraw/zinc/54/77/48/569547748.db2.gz UMWOVRAJSCIJMB-UHFFFAOYSA-N -1 3 433.537 4.914 50 0 IJAAHM O=C(CSc1n[n-]c(-c2cccs2)n1)Nc1ccc2c(c1)OC1(CCCCC1)O2 ZINC000009633691 569554283 /nfs/dbraw/zinc/55/42/83/569554283.db2.gz ZPKRODWXVNVPLP-UHFFFAOYSA-N -1 3 428.539 4.696 50 0 IJAAHM Cc1nc(N2CCN(c3ccc(Cl)cc3)CC2)[n-]c(=O)c1Cc1cccc2ccccc21 ZINC000009483710 132319076 /nfs/dbraw/zinc/31/90/76/132319076.db2.gz HFXYQOAXBCLBIS-UHFFFAOYSA-N -1 3 444.966 4.802 50 0 IJAAHM CCOc1ccc(Br)cc1S(=O)(=O)[N-][C@H](C)C12CC3CC(CC(C3)C1)C2 ZINC000012566016 520863088 /nfs/dbraw/zinc/86/30/88/520863088.db2.gz AADWEOCWSOIPHT-XXWNAHEMSA-N -1 3 442.419 4.731 50 0 IJAAHM CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CCc3ccsc3)ccc2C)cc1 ZINC000022628327 521130412 /nfs/dbraw/zinc/13/04/12/521130412.db2.gz CELJPJIBXBYPKR-UHFFFAOYSA-N -1 3 444.578 4.827 50 0 IJAAHM CCOC(=O)[C@]([N-]c1ccc(Cl)c(Cl)c1)(NC(=O)c1ccccc1)C(F)(F)F ZINC000012412267 521173116 /nfs/dbraw/zinc/17/31/16/521173116.db2.gz IRMSFQRVUKKHPK-KRWDZBQOSA-N -1 3 435.229 4.657 50 0 IJAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1 ZINC000022666419 524017479 /nfs/dbraw/zinc/01/74/79/524017479.db2.gz GPEJTUKXSLLYDO-UHFFFAOYSA-N -1 3 426.563 4.704 50 0 IJAAHM Cc1oc(-c2cccc(C)c2)nc1CSc1nc2c(nc[n-]c2=O)n1-c1ccc(C)cc1 ZINC000012462144 526733917 /nfs/dbraw/zinc/73/39/17/526733917.db2.gz LJYVIIODZASOFE-UHFFFAOYSA-N -1 3 443.532 4.981 50 0 biogenic,in-vitro IJAAHM O=S(=O)(Cc1ccccc1)[N-][C@@H](c1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1 ZINC000020522870 527197236 /nfs/dbraw/zinc/19/72/36/527197236.db2.gz DSEOQVDDXMPKIU-HXUWFJFHSA-N -1 3 439.924 4.599 50 0 IJAAHM O=S(=O)([N-][C@H]1CCCc2ccccc21)c1cc(-c2noc(C3CCCC3)n2)cs1 ZINC000035557525 527243662 /nfs/dbraw/zinc/24/36/62/527243662.db2.gz KKZKAGHSIDACBS-SFHVURJKSA-N -1 3 429.567 4.812 50 0 IJAAHM O=S(=O)([N-]c1cc2c(cc1Cl)OCCO2)c1cc(C(F)(F)F)ccc1Cl ZINC000012601597 527247055 /nfs/dbraw/zinc/24/70/55/527247055.db2.gz FTRCZKINVHAGEO-UHFFFAOYSA-N -1 3 428.215 4.584 50 0 IJAAHM O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000012933264 527333130 /nfs/dbraw/zinc/33/31/30/527333130.db2.gz BPAIDGGCJXDXDV-UHFFFAOYSA-N -1 3 438.402 4.898 50 0 IJAAHM O=c1nc(CSc2nnnn2C2CCCC2)[n-]c2scc(-c3ccccc3Cl)c21 ZINC000012678636 527440623 /nfs/dbraw/zinc/44/06/23/527440623.db2.gz DRBZZLUOWQMNEL-UHFFFAOYSA-N -1 3 444.973 4.699 50 0 IJAAHM COc1c(C(=O)NC(=S)Nc2ccc(C)cc2[O-])cc2ccccc2c1Br ZINC000001065685 555618214 /nfs/dbraw/zinc/61/82/14/555618214.db2.gz PULBIBMQNMXDRM-UHFFFAOYSA-N -1 3 445.338 4.752 50 0 IJAAHM O=C(COc1ccccc1)NC(=S)Nc1ccc([O-])c(-c2nc3ccccc3s2)c1 ZINC000001183544 555673058 /nfs/dbraw/zinc/67/30/58/555673058.db2.gz IELMOULOCCNYLE-UHFFFAOYSA-N -1 3 435.530 4.561 50 0 IJAAHM COc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c([O-])c1 ZINC000001413791 555694675 /nfs/dbraw/zinc/69/46/75/555694675.db2.gz UBQXZUPVOPFFCY-UHFFFAOYSA-N -1 3 435.530 4.804 50 0 IJAAHM CCCCSc1nnc2c(n1)O[C@@]1([N-]c3ccccc3-2)C(=O)Nc2ccc(Cl)cc21 ZINC000002104300 555742931 /nfs/dbraw/zinc/74/29/31/555742931.db2.gz LFFKVPPTDCYJOO-OAQYLSRUSA-N -1 3 439.928 4.694 50 0 IJAAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@H]2c1cccc(Br)c1 ZINC000006142051 556077036 /nfs/dbraw/zinc/07/70/36/556077036.db2.gz GNQZNWLVJIDMTL-QHAWAJNXSA-N -1 3 449.304 4.500 50 0 IJAAHM COc1ccc(OC)c([C@@H]2c3c([n-]nc3-c3ccc(F)cc3)C(=O)N2c2ccccc2)c1 ZINC000009359597 556285435 /nfs/dbraw/zinc/28/54/35/556285435.db2.gz JHDSSZONUOSKPT-XMMPIXPASA-N -1 3 429.451 4.983 50 0 IJAAHM 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CCc1csc(-c2csc(S(=O)(=O)[N-]Cc3ccc(C(F)(F)F)cc3)c2)n1 ZINC000065116826 569107536 /nfs/dbraw/zinc/10/75/36/569107536.db2.gz VKMJCBWDFKQMFB-UHFFFAOYSA-N -1 3 432.514 4.931 50 0 IJAAHM CCc1cc2c(CSc3nnc(C4CC4)n3Cc3ccccc3)cc(=O)oc2cc1[O-] ZINC000036819045 569138230 /nfs/dbraw/zinc/13/82/30/569138230.db2.gz ADOGKEQDVPOOFU-UHFFFAOYSA-N -1 3 433.533 4.871 50 0 IJAAHM O=c1nc(CSc2nnc3n2CCCCC3)[n-]c2scc(-c3ccc(Cl)cc3)c21 ZINC000009882710 569149814 /nfs/dbraw/zinc/14/98/14/569149814.db2.gz ZVAFCAVWRQUYOA-UHFFFAOYSA-N -1 3 443.985 4.915 50 0 IJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Oc3cccc(C)c3)cc2)cc1NC(C)=O ZINC000089677852 569161282 /nfs/dbraw/zinc/16/12/82/569161282.db2.gz AXAKCUXPQFUIOB-UHFFFAOYSA-N -1 3 426.494 4.555 50 0 IJAAHM CC1(C)C[C@@H](n2[n-]c(=O)c3c2NC(=O)CS[C@@H]3c2ccc(Cl)cc2Cl)CCO1 ZINC000002235466 569212049 /nfs/dbraw/zinc/21/20/49/569212049.db2.gz TYGWRLZAQLXBAN-MEDUHNTESA-N -1 3 442.368 4.800 50 0 IJAAHM CCOC(=O)[C@@]([N-]c1cccc(C(F)(F)F)c1)(NC(=O)Nc1ccccc1)C(F)(F)F ZINC000002317217 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CCc1ccccc1-n1c(=O)c2c[n-]nc2nc1SCc1cccc(Br)c1 ZINC000009490240 569540129 /nfs/dbraw/zinc/54/01/29/569540129.db2.gz AWEGBELJYWLERJ-UHFFFAOYSA-N -1 3 441.354 4.726 50 0 IJAAHM COc1ccc2c(CNCc3cccc(OC)c3)c(C(=O)[O-])n(Cc3ccc(F)cc3)c2c1 ZINC000009532509 569545395 /nfs/dbraw/zinc/54/53/95/569545395.db2.gz ZUSIOXPQIRDWHM-UHFFFAOYSA-N -1 3 448.494 4.834 50 0 IJAAHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)C[C@H](C)c3ccccc3)ccc2C)cc1 ZINC000009545463 569546152 /nfs/dbraw/zinc/54/61/52/569546152.db2.gz DGQKKYZRMFBZPO-SFHVURJKSA-N -1 3 438.549 4.937 50 0 IJAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(Nc3nc(C)cc(N(CC)CC)n3)cc2)cc1 ZINC000009572523 569547827 /nfs/dbraw/zinc/54/78/27/569547827.db2.gz BCWKHDWMOPLYLB-UHFFFAOYSA-N -1 3 439.585 4.738 50 0 IJAAHM C[C@H](Nc1ccc(N2CCOCC2)cc1)c1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000009632302 132323952 /nfs/dbraw/zinc/32/39/52/132323952.db2.gz OUXZFKBEHRUNLE-INIZCTEOSA-N -1 3 432.549 4.661 50 0 IJAAHM CCOc1ccc(-c2cc([N-]C(=O)c3noc4c3COc3ccccc3-4)on2)cc1OCC ZINC000020484805 520807413 /nfs/dbraw/zinc/80/74/13/520807413.db2.gz IDVMFBOGZALQMF-UHFFFAOYSA-N -1 3 447.447 4.939 50 0 IJAAHM Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)cc1 ZINC000012292597 525467553 /nfs/dbraw/zinc/46/75/53/525467553.db2.gz QDUHCOHSFYVOAO-LJQANCHMSA-N -1 3 438.549 4.819 50 0 IJAAHM C[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1cccc(Cl)c1Cl ZINC000012380886 525573661 /nfs/dbraw/zinc/57/36/61/525573661.db2.gz CUBYDPDYQIGGSQ-MRVPVSSYSA-N -1 3 442.151 4.606 50 0 IJAAHM O=C([O-])[C@H](c1c[nH]c2ccc(Cl)cc21)N1CCN(Cc2cccc3ccccc32)CC1 ZINC000020738743 526315399 /nfs/dbraw/zinc/31/53/99/526315399.db2.gz ILWZBQMRNKDFCE-DEOSSOPVSA-N -1 3 433.939 4.918 50 0 IJAAHM Cc1nc(N2CCCCC2)ncc1-c1cc(=O)[n-]c(Nc2ccc(Cl)cc2Cl)n1 ZINC000035655390 526964839 /nfs/dbraw/zinc/96/48/39/526964839.db2.gz AGDCANLGZCXYOR-UHFFFAOYSA-N -1 3 431.327 4.576 50 0 IJAAHM Cc1nc2sc([C@H](c3ccccc3F)N3CCC(Cc4ccccc4)CC3)c([O-])n2n1 ZINC000022626378 527206278 /nfs/dbraw/zinc/20/62/78/527206278.db2.gz 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O=C(CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[n-]1)c1ccc(Cl)cc1 ZINC000002717810 556131250 /nfs/dbraw/zinc/13/12/50/556131250.db2.gz PEQMKZFMVHUORC-UHFFFAOYSA-N -1 3 431.304 4.803 50 0 IJAAHM O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)[N-]C3=O)c1)c1ccc(Cl)cc1Cl ZINC000009225145 556259256 /nfs/dbraw/zinc/25/92/56/556259256.db2.gz TZYWBTKUSQSGDX-UHFFFAOYSA-N -1 3 427.243 4.922 50 0 IJAAHM CCSc1nnc2c(n1)O[C@H](c1cc([O-])ccc1Br)Nc1ccccc1-2 ZINC000009601793 556302791 /nfs/dbraw/zinc/30/27/91/556302791.db2.gz BBUDAMUOXNGHLU-MRXNPFEDSA-N -1 3 431.315 4.622 50 0 IJAAHM O=C(Nc1ccnn1C1CCN(Cc2ccc([O-])c(Cl)c2)CC1)c1ccccc1Cl ZINC000014958757 556463412 /nfs/dbraw/zinc/46/34/12/556463412.db2.gz UAVFQPVJBKZFNS-UHFFFAOYSA-N -1 3 445.350 4.985 50 0 IJAAHM O=C1[C@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@H]2c1ccc(O)cc1 ZINC000013661781 556546904 /nfs/dbraw/zinc/54/69/04/556546904.db2.gz HESACCWOPXDZNE-DSNGMDLFSA-N -1 3 436.467 4.597 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NC4CCCCCC4)CC3)cc2)c(C)c1 ZINC000033115391 556554996 /nfs/dbraw/zinc/55/49/96/556554996.db2.gz MQHFGPVDULRFLC-UHFFFAOYSA-N -1 3 440.609 4.975 50 0 IJAAHM O=C(C[C@@H](c1ccccc1)c1cc(Cl)ccc1[O-])N1CCN(Cc2ccccc2)CC1 ZINC000016361724 556602600 /nfs/dbraw/zinc/60/26/00/556602600.db2.gz LGALQIJNMPNPHA-QHCPKHFHSA-N -1 3 434.967 4.912 50 0 IJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@@H]2c1ccc(F)c(F)c1 ZINC000136602464 556690221 /nfs/dbraw/zinc/69/02/21/556690221.db2.gz KRABEFAWQGNOTJ-PWRODBHTSA-N -1 3 440.833 4.669 50 0 IJAAHM Cc1nc(-c2ccncc2)[n-]c(=O)c1CCC(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1 ZINC000058084228 556757086 /nfs/dbraw/zinc/75/70/86/556757086.db2.gz MYHJVYKBPYHLLR-GOSISDBHSA-N -1 3 438.531 4.617 50 0 IJAAHM Cc1ccc(-n2ncc3c4nnc(-c5cc6ccccc6cc5[O-])n4cnc32)cc1Cl ZINC000002360681 556760795 /nfs/dbraw/zinc/76/07/95/556760795.db2.gz ILQFWTRWNGXBMA-UHFFFAOYSA-N -1 3 426.867 4.951 50 0 IJAAHM COc1cc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3C2CCCCCC2)cc(OC)c1OC ZINC000017195654 557036316 /nfs/dbraw/zinc/03/63/16/557036316.db2.gz HMRUWJQEVADTQJ-FQEVSTJZSA-N -1 3 447.557 4.522 50 0 IJAAHM CC(C)Cc1csc(-c2csc(S(=O)(=O)[N-]Cc3ccc(F)cc3F)c2)n1 ZINC000033297750 557073256 /nfs/dbraw/zinc/07/32/56/557073256.db2.gz MHQJORFHLJWKDN-UHFFFAOYSA-N -1 3 428.551 4.827 50 0 IJAAHM Cc1ccc(NCc2cc(=O)n3nc(NCc4ccc(C(C)C)cc4)[n-]c3n2)cc1Cl ZINC000101796922 557298565 /nfs/dbraw/zinc/29/85/65/557298565.db2.gz AASFNIRWDBBHPS-UHFFFAOYSA-N -1 3 436.947 4.727 50 0 IJAAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccs2)cc1 ZINC000102720167 557375563 /nfs/dbraw/zinc/37/55/63/557375563.db2.gz WZGPSKSACMITHU-BHIFYINESA-N -1 3 434.517 4.588 50 0 IJAAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c1 ZINC000102739059 557380234 /nfs/dbraw/zinc/38/02/34/557380234.db2.gz WTGWVVNWSIZOJE-DNVJHFABSA-N -1 3 448.906 4.708 50 0 IJAAHM O=C1[C@H]2C(c3ccc(Cl)cc3Cl)=NOC2=C([O-])N1c1ccc(Cl)cc1Cl ZINC000104119726 557450628 /nfs/dbraw/zinc/45/06/28/557450628.db2.gz AAFNWWDSESGDRD-DZGCQCFKSA-N -1 3 430.074 4.593 50 0 IJAAHM Cc1[nH]c2ccccc2c1[C@@H]1[C@@H]2C(=O)N(c3cccc(C)c3)C([O-])=C2ON1c1ccccc1 ZINC000226909624 557811060 /nfs/dbraw/zinc/81/10/60/557811060.db2.gz JLBMDPCAVYQBTR-ISJGIBHGSA-N -1 3 437.499 4.836 50 0 IJAAHM CCOC(=O)c1ccc([N-]c2nnc(-c3cc4cccc(OCC)c4oc3=O)s2)cc1 ZINC000000856300 557831452 /nfs/dbraw/zinc/83/14/52/557831452.db2.gz CVBIVCXQEWTLKO-UHFFFAOYSA-N -1 3 437.477 4.631 50 0 IJAAHM Cc1cc(N(C)C)nc(Nc2ccc([N-]S(=O)(=O)c3cc(C(C)C)ccc3C)cc2)n1 ZINC000017121373 563021343 /nfs/dbraw/zinc/02/13/43/563021343.db2.gz BJYRWEIRCNUCMI-UHFFFAOYSA-N -1 3 439.585 4.827 50 0 IJAAHM COc1cc(Cl)c(S(=O)(=O)[N-]CCc2c(C)[nH]c3ccc(C)cc32)cc1Cl ZINC000001072103 568654956 /nfs/dbraw/zinc/65/49/56/568654956.db2.gz RERPSZLGMDKZOM-UHFFFAOYSA-N -1 3 427.353 4.621 50 0 IJAAHM O=S(=O)([N-]c1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccccc1 ZINC000001431703 568794855 /nfs/dbraw/zinc/79/48/55/568794855.db2.gz BUWFHWWMDLYXET-UHFFFAOYSA-N -1 3 435.349 4.711 50 0 IJAAHM O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccc([O-])c(Br)c1 ZINC000016386278 568886528 /nfs/dbraw/zinc/88/65/28/568886528.db2.gz DADSCROUWVKDHG-YRNVUSSQSA-N -1 3 437.215 4.828 50 0 IJAAHM CCNc1nc(C)cc(Nc2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)n1 ZINC000064801731 568961563 /nfs/dbraw/zinc/96/15/63/568961563.db2.gz OOBCYWSLJOAGOT-UHFFFAOYSA-N -1 3 433.537 4.914 50 0 IJAAHM CCC[C@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[n-]1 ZINC000036206594 568973064 /nfs/dbraw/zinc/97/30/64/568973064.db2.gz NPYDZYQSRNQMPA-KRWDZBQOSA-N -1 3 443.613 4.669 50 0 IJAAHM CCCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccccc3C)cc2)nc1 ZINC000065063561 569097621 /nfs/dbraw/zinc/09/76/21/569097621.db2.gz OSGMKQKVMYWGSR-UHFFFAOYSA-N -1 3 439.537 4.513 50 0 IJAAHM O=S(=O)([N-]CCC1=CCCCC1)c1cc(-c2nc(-c3cccc(F)c3)no2)cs1 ZINC000065098020 569104539 /nfs/dbraw/zinc/10/45/39/569104539.db2.gz DJEKZVWGOVYRED-UHFFFAOYSA-N -1 3 433.530 4.773 50 0 IJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc3nc(-c4ccc(F)cc4)cc(OC)c3c2)cc1 ZINC000065114709 569106645 /nfs/dbraw/zinc/10/66/45/569106645.db2.gz KDCMICXCLATVOT-UHFFFAOYSA-N -1 3 438.480 4.859 50 0 IJAAHM CCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1[O-])C[C@H](c1ccc(C)cc1)N2 ZINC000065298493 569132040 /nfs/dbraw/zinc/13/20/40/569132040.db2.gz DPEUMEDDJUUTRB-HXUWFJFHSA-N -1 3 441.959 4.826 50 0 biogenic IJAAHM COc1cccc(-c2nc3ccccc3c(=O)n2[N-]C(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000027527450 569263249 /nfs/dbraw/zinc/26/32/49/569263249.db2.gz GPMULXCJGPYWFR-UHFFFAOYSA-N -1 3 440.286 4.763 50 0 IJAAHM CCOC(=O)[C@]([N-]c1cccc(C(F)(F)F)c1)(NC(=O)Nc1ccccc1)C(F)(F)F ZINC000002317218 569272445 /nfs/dbraw/zinc/27/24/45/569272445.db2.gz GZMWBDGSXZAWQK-KRWDZBQOSA-N -1 3 449.351 4.761 50 0 IJAAHM CCCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@H]2CCOC(C)(C)C2)cc1 ZINC000002369915 569288838 /nfs/dbraw/zinc/28/88/38/569288838.db2.gz DCUTXYJFDIFGER-JXFKEZNVSA-N -1 3 445.585 4.672 50 0 IJAAHM O=C(C(=Cc1cccs1)c1nc(=O)c2c(-c3ccccc3)csc2[n-]1)N1CCCC1 ZINC000009609309 569297482 /nfs/dbraw/zinc/29/74/82/569297482.db2.gz LDWUXJJLKTXLHK-GHRIWEEISA-N -1 3 433.558 4.876 50 0 IJAAHM COc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)c(OC)c1 ZINC000096221177 569386853 /nfs/dbraw/zinc/38/68/53/569386853.db2.gz NBDRTDKZCYFVDR-IBGZPJMESA-N -1 3 444.439 4.624 50 0 biogenic IJAAHM CSc1cc(-c2ccccc2)c2c(=O)[n-]c(SCC(=O)Nc3ccccc3)nc2n1 ZINC000032093538 569459707 /nfs/dbraw/zinc/45/97/07/569459707.db2.gz QHUALGMOZGKPIU-UHFFFAOYSA-N -1 3 434.546 4.850 50 0 IJAAHM CCCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)cc1 ZINC000008961335 569490973 /nfs/dbraw/zinc/49/09/73/569490973.db2.gz PPMMUEUIIDXWPZ-UHFFFAOYSA-N -1 3 438.505 4.943 50 0 IJAAHM Cc1cc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)ccc1F ZINC000008961407 569491055 /nfs/dbraw/zinc/49/10/55/569491055.db2.gz FCLUEIRTAUUWQM-UHFFFAOYSA-N -1 3 432.860 4.946 50 0 IJAAHM COc1ccc2c(C)cc(SCc3nc(=O)c4c(C)c(C(C)=O)sc4[n-]3)nc2c1 ZINC000009128396 569505377 /nfs/dbraw/zinc/50/53/77/569505377.db2.gz LAIQLZIQBFLUSN-UHFFFAOYSA-N -1 3 425.535 4.653 50 0 IJAAHM CN(Cc1ccccc1N1CCCC1)Cc1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000009217881 569512324 /nfs/dbraw/zinc/51/23/24/569512324.db2.gz UNGVGJLFRAEEAZ-UHFFFAOYSA-N -1 3 430.577 4.884 50 0 IJAAHM CCOc1ccc(S(=O)(=O)[N-]c2cc(-c3nc4cccnc4s3)ccc2C)cc1 ZINC000009403991 569529557 /nfs/dbraw/zinc/52/95/57/569529557.db2.gz WVZIYDNUCAGJLZ-UHFFFAOYSA-N -1 3 425.535 4.866 50 0 IJAAHM Cc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000009412548 569531583 /nfs/dbraw/zinc/53/15/83/569531583.db2.gz PDRFRMGYTHVKHG-UHFFFAOYSA-N -1 3 437.496 4.679 50 0 IJAAHM O=C(NC1CCCCCC1)c1cc(S(=O)(=O)[N-]Cc2ccco2)c(Cl)cc1Cl ZINC000009460343 569536917 /nfs/dbraw/zinc/53/69/17/569536917.db2.gz QGZCUVPPFGAJSD-UHFFFAOYSA-N -1 3 445.368 4.518 50 0 IJAAHM COc1ccc(Cn2c3cc(OC)ccc3c(CNCc3cccc(F)c3)c2C(=O)[O-])cc1 ZINC000009532280 569545268 /nfs/dbraw/zinc/54/52/68/569545268.db2.gz DUAWHTHHHOZMMF-UHFFFAOYSA-N -1 3 448.494 4.834 50 0 IJAAHM CCN(CC)c1cc(C)nc(Nc2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)n1 ZINC000009572551 569547796 /nfs/dbraw/zinc/54/77/96/569547796.db2.gz BTPDMWWLYBSLFQ-UHFFFAOYSA-N -1 3 439.585 4.792 50 0 IJAAHM Cc1ccccc1-c1nc2cc(=O)[n-]n2c(SCCOc2ccc(C(C)(C)C)cc2)n1 ZINC000009640618 569555417 /nfs/dbraw/zinc/55/54/17/569555417.db2.gz CVWFXGHANXMIJE-UHFFFAOYSA-N -1 3 434.565 4.862 50 0 IJAAHM CCOC(=O)c1ccc(N2C(=O)c3[n-]nc(-c4ccc(C)cc4)c3[C@H]2c2ccccn2)cc1 ZINC000009679297 569559881 /nfs/dbraw/zinc/55/98/81/569559881.db2.gz XLOAFHFXXUXQNV-XMMPIXPASA-N -1 3 438.487 4.707 50 0 IJAAHM CCOC(=O)c1ccc(N2C(=O)c3n[n-]c(-c4ccc(C)cc4)c3[C@H]2c2ccccn2)cc1 ZINC000009679297 569559882 /nfs/dbraw/zinc/55/98/82/569559882.db2.gz XLOAFHFXXUXQNV-XMMPIXPASA-N -1 3 438.487 4.707 50 0 IJAAHM Cc1ccc(-c2cc([N-]C(=O)CN3CCC[C@@H]3c3ccc4c(c3)OCCCO4)on2)cc1 ZINC000009780826 569567533 /nfs/dbraw/zinc/56/75/33/569567533.db2.gz VTZQZJUHIIVXTH-OAQYLSRUSA-N -1 3 433.508 4.587 50 0 IJAAHM O=S(=O)([N-]CCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(F)cc1F ZINC000010166160 569578237 /nfs/dbraw/zinc/57/82/37/569578237.db2.gz QNGFMJDWZQVGQT-UHFFFAOYSA-N -1 3 448.438 4.628 50 0 IJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2cccc(-c3ccc(N4CCCCC4)nn3)c2)cc1C ZINC000009529549 132320617 /nfs/dbraw/zinc/32/06/17/132320617.db2.gz RWXIUMBIAROPIM-UHFFFAOYSA-N -1 3 436.581 4.860 50 0 IJAAHM CCCOc1cc(Nc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)nc(C)n1 ZINC000012226402 520314866 /nfs/dbraw/zinc/31/48/66/520314866.db2.gz GRBBACHYWSFCLU-UHFFFAOYSA-N -1 3 432.933 4.772 50 0 IJAAHM COc1ccc(CN[C@H](C)c2nc(=O)c3c(-c4cccs4)csc3[n-]2)cc1OC ZINC000012795583 524090842 /nfs/dbraw/zinc/09/08/42/524090842.db2.gz RSKZMIHIBXQZJU-GFCCVEGCSA-N -1 3 427.551 4.581 50 0 IJAAHM Cc1cc(C([O-])=C2CC(=O)Nc3c2c(C)nn3-c2ccc(Br)cc2)c(C)s1 ZINC000035511547 524198743 /nfs/dbraw/zinc/19/87/43/524198743.db2.gz QMADSJMKGGNDKE-INIZCTEOSA-N -1 3 444.354 4.930 50 0 IJAAHM COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cc(Cl)c([O-])c(OC)c2)c(OC)c1 ZINC000024034240 524401169 /nfs/dbraw/zinc/40/11/69/524401169.db2.gz LEDSENQGCIHDFZ-JOCHJYFZSA-N -1 3 440.883 4.843 50 0 IJAAHM Cc1sc2[n-]c(CN(C)CC(=O)Nc3ccc(C)cc3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000012812803 526891114 /nfs/dbraw/zinc/89/11/14/526891114.db2.gz QBOXHNFMHBNQJN-UHFFFAOYSA-N -1 3 446.576 4.647 50 0 IJAAHM Cn1c(CCc2ccc(NC(=O)c3[n-]nc4c3COc3ccccc3-4)cc2)nc2ccccc21 ZINC000035528835 527050315 /nfs/dbraw/zinc/05/03/15/527050315.db2.gz XYVJWIOLXXOTLI-UHFFFAOYSA-N -1 3 449.514 4.893 50 0 IJAAHM Cn1c(CCc2ccc(NC(=O)c3n[n-]c4c3COc3ccccc3-4)cc2)nc2ccccc21 ZINC000035528835 527050326 /nfs/dbraw/zinc/05/03/26/527050326.db2.gz XYVJWIOLXXOTLI-UHFFFAOYSA-N -1 3 449.514 4.893 50 0 IJAAHM O=C(Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000012740905 527233696 /nfs/dbraw/zinc/23/36/96/527233696.db2.gz IJDUKKVFORUUMO-UHFFFAOYSA-N -1 3 428.529 4.781 50 0 IJAAHM O=c1nc(CN(Cc2cccs2)C[C@@H]2CCCO2)[n-]c2sc(-c3ccccc3)cc21 ZINC000022385849 527436393 /nfs/dbraw/zinc/43/63/93/527436393.db2.gz BAIWJDOZHFTHPU-KRWDZBQOSA-N -1 3 437.590 4.894 50 0 IJAAHM Cc1cc(C(=O)CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)[n-]2)ccc1Cl ZINC000001043139 555610135 /nfs/dbraw/zinc/61/01/35/555610135.db2.gz VSJOSNCHEGKMKO-UHFFFAOYSA-N -1 3 428.876 4.597 50 0 IJAAHM CCOc1ccccc1C(=O)NC([N-]c1ccc(OC)cc1)(C(F)(F)F)C(F)(F)F ZINC000001044154 555610705 /nfs/dbraw/zinc/61/07/05/555610705.db2.gz GGSGGGCPGIMLIS-UHFFFAOYSA-N -1 3 436.352 4.757 50 0 IJAAHM CCOC(=O)c1c(C)c(C(C)=O)sc1[N-]C(=O)c1cc(-c2cccc(Cl)c2)on1 ZINC000008592772 556189316 /nfs/dbraw/zinc/18/93/16/556189316.db2.gz JJBKMRIAQXROCG-UHFFFAOYSA-N -1 3 432.885 4.997 50 0 IJAAHM O=c1c2c(C=Cc3ccccc3)[n-]n(-c3ccccc3)c-2c(O)n1-c1ccc(Cl)cc1 ZINC000097475224 556216739 /nfs/dbraw/zinc/21/67/39/556216739.db2.gz JZODCCJOWSBIEW-SSWFKZEUSA-N -1 3 427.891 4.788 50 0 IJAAHM COc1ccc([C@H]2C[C@@H](c3ccccc3Cl)n3nc([N-]C(=O)c4ccco4)nc3N2)cc1 ZINC000013811071 556312307 /nfs/dbraw/zinc/31/23/07/556312307.db2.gz NMAKJCSTXJIZLA-MOPGFXCFSA-N -1 3 449.898 4.932 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3cccc(Br)c3)cc2)cc1 ZINC000013953770 556344468 /nfs/dbraw/zinc/34/44/68/556344468.db2.gz NZDSWUXDQCOZIH-UHFFFAOYSA-N -1 3 445.338 4.811 50 0 IJAAHM 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Cc1cc(Nc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)nc(N2CCCC2)n1 ZINC000064801813 568961557 /nfs/dbraw/zinc/96/15/57/568961557.db2.gz JVLULMXWOKNDAQ-UHFFFAOYSA-N -1 3 443.960 4.583 50 0 IJAAHM CCNc1nc(C)cc(Nc2ccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2)n1 ZINC000064802059 568961860 /nfs/dbraw/zinc/96/18/60/568961860.db2.gz BLSOAYIUWRSQOY-UHFFFAOYSA-N -1 3 425.558 4.686 50 0 IJAAHM Cc1sc(C)c(S(=O)(=O)[N-]c2ccc(C)cc2Br)c1-c1ccno1 ZINC000064845102 568971987 /nfs/dbraw/zinc/97/19/87/568971987.db2.gz OCBXITDYXQQIPS-UHFFFAOYSA-N -1 3 427.345 4.892 50 0 IJAAHM COc1ccc([C@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1COc1ccccc1C ZINC000002118284 569182598 /nfs/dbraw/zinc/18/25/98/569182598.db2.gz RRHIZLCOQXUPFO-RCZVLFRGSA-N -1 3 442.515 4.752 50 0 biogenic IJAAHM CC(=O)CC[C@H]1C(=O)c2c([O-])cc(O[C@H](C)CCCc3ccccc3)cc2N(C=O)[C@@H]1C ZINC000071769538 569258593 /nfs/dbraw/zinc/25/85/93/569258593.db2.gz RJCHLQZXSWIIAI-WOIUINJBSA-N -1 3 437.536 4.715 50 0 IJAAHM CCCN(Cc1ccc(Cl)cc1)Cc1cc(=O)n2[n-]c(-c3ccc(OC)cc3)cc2n1 ZINC000013347382 569313107 /nfs/dbraw/zinc/31/31/07/569313107.db2.gz IUVZTQNWEKTVRU-UHFFFAOYSA-N -1 3 436.943 4.764 50 0 IJAAHM C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c([O-])c2C(=O)O1)[C@H](c1ccco1)CC(=O)O3 ZINC000079192321 569328108 /nfs/dbraw/zinc/32/81/08/569328108.db2.gz RWCVMLCYBFWAQS-FQTAWFPPSA-N -1 3 438.476 4.908 50 0 IJAAHM O=C(CSCc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[n-]1)N1CCCCCC1 ZINC000002639039 569413404 /nfs/dbraw/zinc/41/34/04/569413404.db2.gz MLIJSFBOAWDQJG-UHFFFAOYSA-N -1 3 448.013 4.941 50 0 IJAAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc(F)c2)cc1 ZINC000230045410 569418815 /nfs/dbraw/zinc/41/88/15/569418815.db2.gz WMNHFELYSHGHNV-RBZQAINGSA-N -1 3 446.478 4.666 50 0 IJAAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1[O-])C[C@H](c1ccc(SC)cc1)N2 ZINC000015830049 569457010 /nfs/dbraw/zinc/45/70/10/569457010.db2.gz CZBQDDBSIAHIKR-HXUWFJFHSA-N -1 3 439.581 4.586 50 0 IJAAHM Cc1cc(N2CCN([C@@H](C(=O)[O-])c3c[nH]c4cc(Cl)ccc43)CC2)nc2ccccc12 ZINC000031809465 569457725 /nfs/dbraw/zinc/45/77/25/569457725.db2.gz XYFAUCPBIRTXPA-HSZRJFAPSA-N -1 3 434.927 4.626 50 0 IJAAHM COc1ccc([C@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1CSc1ccccn1 ZINC000008740437 569472866 /nfs/dbraw/zinc/47/28/66/569472866.db2.gz QEUTXHSKPGWBQK-NZQKXSOJSA-N -1 3 445.544 4.552 50 0 biogenic IJAAHM Cc1sc2[n-]c([C@@H](C)OC(=O)c3[nH]c4ccccc4c3Br)nc(=O)c2c1C ZINC000040106443 569488419 /nfs/dbraw/zinc/48/84/19/569488419.db2.gz PZAONTJTWNRHCZ-SECBINFHSA-N -1 3 446.326 4.763 50 0 IJAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)cc1C ZINC000008961320 569491022 /nfs/dbraw/zinc/49/10/22/569491022.db2.gz ONOCANDESKAXBD-UHFFFAOYSA-N -1 3 438.505 4.861 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)cc1C ZINC000009172579 569509522 /nfs/dbraw/zinc/50/95/22/569509522.db2.gz DUDRMNUZSQTLLL-UHFFFAOYSA-N -1 3 430.570 4.512 50 0 IJAAHM COc1ccc([C@@H]2N(c3ccccc3)OC3=C([O-])N(c4ccc(Cl)cc4)C(=O)[C@@]32C)cc1 ZINC000009272582 569517959 /nfs/dbraw/zinc/51/79/59/569517959.db2.gz FGXUFWKNTABFFK-SGIRGMQISA-N -1 3 448.906 4.790 50 0 IJAAHM COc1ccc(S(=O)(=O)[N-]c2cc(-c3nc4cccnc4s3)ccc2C)cc1C ZINC000009403993 569529523 /nfs/dbraw/zinc/52/95/23/569529523.db2.gz MQIYWFROWQFBFL-UHFFFAOYSA-N -1 3 425.535 4.785 50 0 IJAAHM O=c1c2c[n-]nc2nc(SCc2ccccc2Cl)n1-c1ccc(Br)cc1 ZINC000009495585 569541053 /nfs/dbraw/zinc/54/10/53/569541053.db2.gz UWIFNAVSLBBICM-UHFFFAOYSA-N -1 3 447.745 4.817 50 0 IJAAHM O=c1c2cn[n-]c2nc(SCc2ccccc2Cl)n1-c1ccc(Br)cc1 ZINC000009495585 569541054 /nfs/dbraw/zinc/54/10/54/569541054.db2.gz UWIFNAVSLBBICM-UHFFFAOYSA-N -1 3 447.745 4.817 50 0 IJAAHM CCOC(=O)c1ccc(N2C(=O)c3[n-]nc(-c4ccc(C)cc4)c3[C@@H]2c2cccnc2)cc1 ZINC000009679305 569559994 /nfs/dbraw/zinc/55/99/94/569559994.db2.gz LNFFEGLEOLLZEK-DEOSSOPVSA-N -1 3 438.487 4.707 50 0 IJAAHM CCOC(=O)c1ccc(N2C(=O)c3n[n-]c(-c4ccc(C)cc4)c3[C@@H]2c2cccnc2)cc1 ZINC000009679305 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ZINC000009344684 569524002 /nfs/dbraw/zinc/52/40/02/569524002.db2.gz NMAKJCSTXJIZLA-RTBURBONSA-N -1 3 449.898 4.932 50 0 IJAAHM CCNc1cc(C)nc(Nc2ccc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2)n1 ZINC000009572441 569547743 /nfs/dbraw/zinc/54/77/43/569547743.db2.gz FGFGCMQSAJMMOO-UHFFFAOYSA-N -1 3 425.558 4.686 50 0 IJAAHM O=C(CSc1n[n-]c(-c2cccs2)n1)N[C@@H](c1cccs1)c1ccc(F)cc1 ZINC000009951180 569574464 /nfs/dbraw/zinc/57/44/64/569574464.db2.gz ODVIFSPKPJDFEH-QGZVFWFLSA-N -1 3 430.555 4.732 50 0 IJAAHM CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003784334 132268126 /nfs/dbraw/zinc/26/81/26/132268126.db2.gz BFVNEYDCFJNLGN-UHFFFAOYSA-N -1 3 438.535 4.533 50 0 investigational IJAAHM CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003784334 132268129 /nfs/dbraw/zinc/26/81/29/132268129.db2.gz BFVNEYDCFJNLGN-UHFFFAOYSA-N -1 3 438.535 4.533 50 0 investigational IJAAHM CCCCc1nnc(NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(C)cc3)ccc2C)s1 ZINC000012748544 521327371 /nfs/dbraw/zinc/32/73/71/521327371.db2.gz LNUVTKZYLZODQN-UHFFFAOYSA-N -1 3 444.582 4.551 50 0 IJAAHM Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)c(C)c1 ZINC000012772361 524302099 /nfs/dbraw/zinc/30/20/99/524302099.db2.gz LETOJIGULPNSIO-MRXNPFEDSA-N -1 3 433.537 4.566 50 0 IJAAHM COc1ccc(OC)c(Nc2c(-c3cc(Br)ccc3[O-])nc3cnccn32)c1 ZINC000035616442 524871228 /nfs/dbraw/zinc/87/12/28/524871228.db2.gz NPQGYKURSMRLFL-UHFFFAOYSA-N -1 3 441.285 4.625 50 0 IJAAHM C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000001088929 524932002 /nfs/dbraw/zinc/93/20/02/524932002.db2.gz KCIJVZDZECUOJA-JTSKRJEESA-N -1 3 435.549 4.650 50 0 IJAAHM C[C@H](c1nc(=O)c2c(-c3cccs3)csc2[n-]1)N(C)Cc1ccc2c(c1)OCCO2 ZINC000012913579 526182779 /nfs/dbraw/zinc/18/27/79/526182779.db2.gz QNMQBNKPYKPMDI-CYBMUJFWSA-N -1 3 439.562 4.677 50 0 IJAAHM O=S(=O)([N-][C@@H]1CCCc2ccccc21)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000020977734 527238068 /nfs/dbraw/zinc/23/80/68/527238068.db2.gz ADSPKGJDNDMYAF-CYBMUJFWSA-N -1 3 428.457 4.778 50 0 IJAAHM O=S(=O)([N-]c1cc(-c2nnc3n2CCCCC3)ccc1F)c1ccc2ccccc2c1 ZINC000012897541 527244863 /nfs/dbraw/zinc/24/48/63/527244863.db2.gz YSNYCRWLRJTKCQ-UHFFFAOYSA-N -1 3 436.512 4.765 50 0 IJAAHM COC(=O)c1c([N-]C(=O)NCc2cccs2)onc1-c1c(Cl)cccc1Cl ZINC000001042797 555610220 /nfs/dbraw/zinc/61/02/20/555610220.db2.gz RCRMZZBWZVUOAY-UHFFFAOYSA-N -1 3 426.281 4.818 50 0 IJAAHM Cc1ccc(-n2c(SCC(=O)NC3CCCCC3)nnc2-c2ccccc2[O-])c(C)c1 ZINC000002884830 555857573 /nfs/dbraw/zinc/85/75/73/555857573.db2.gz RJYNZQAAPCKUTH-UHFFFAOYSA-N -1 3 436.581 4.798 50 0 IJAAHM C[C@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000002988979 555874522 /nfs/dbraw/zinc/87/45/22/555874522.db2.gz JYVGCJPIZXPWBX-HNNXBMFYSA-N -1 3 430.526 4.746 50 0 IJAAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F ZINC000003103333 555886998 /nfs/dbraw/zinc/88/69/98/555886998.db2.gz OJNAVZCWIDOPQT-QGZVFWFLSA-N -1 3 436.213 4.559 50 0 IJAAHM CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003872931 555949908 /nfs/dbraw/zinc/94/99/08/555949908.db2.gz YOSHYTLCDANDAN-UHFFFAOYSA-N -1 3 428.540 4.777 50 0 fda IJAAHM CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003872931 555949912 /nfs/dbraw/zinc/94/99/12/555949912.db2.gz YOSHYTLCDANDAN-UHFFFAOYSA-N -1 3 428.540 4.777 50 0 fda IJAAHM CCOC(=O)[C@@]([O-])(c1ccc(NC(=O)Nc2cccc(Cl)c2)c(C)c1)C(F)(F)F ZINC000004208063 555976351 /nfs/dbraw/zinc/97/63/51/555976351.db2.gz JSAUVDMPCCUOHO-SFHVURJKSA-N -1 3 430.810 4.605 50 0 IJAAHM Cc1[nH]nc(-c2ccc(OCC(=O)Nc3cc(C)ccn3)cc2[O-])c1Oc1ccccc1 ZINC000013736113 556297759 /nfs/dbraw/zinc/29/77/59/556297759.db2.gz QMQOZRQFKZUKSX-UHFFFAOYSA-N -1 3 430.464 4.604 50 0 IJAAHM Cc1ccc(S(=O)(=O)C(CC(=O)c2ccccc2)=C([O-])c2ccc(Cl)cc2)cc1 ZINC000009581426 556300691 /nfs/dbraw/zinc/30/06/91/556300691.db2.gz JEOXVWTUIRCGEZ-JOCHJYFZSA-N -1 3 426.921 4.947 50 0 IJAAHM Cc1ccc(-c2nnc([C@@H](C)Sc3nc4c(cnn4-c4ccccc4)c(=O)[n-]3)o2)cc1 ZINC000032752772 556313846 /nfs/dbraw/zinc/31/38/46/556313846.db2.gz WFPQFUKRMBGKSE-CQSZACIVSA-N -1 3 430.493 4.733 50 0 IJAAHM COc1ccccc1N(C(C)=O)c1nc(CSc2n[n-]c(-c3cccs3)n2)cs1 ZINC000014077446 556362403 /nfs/dbraw/zinc/36/24/03/556362403.db2.gz JHVZGGPEXIJEFF-UHFFFAOYSA-N -1 3 443.579 4.975 50 0 IJAAHM O=C(CSc1n[n-]c(-c2cccs2)n1)N1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000014120384 556371947 /nfs/dbraw/zinc/37/19/47/556371947.db2.gz XSGAPSSEUPKBMY-ZDUSSCGKSA-N -1 3 441.607 4.641 50 0 IJAAHM Cc1ccc(-c2nnc(Sc3c([O-])cc(N4CCN(C)CC4)c4ccccc43)n2C)cc1 ZINC000015108617 556504619 /nfs/dbraw/zinc/50/46/19/556504619.db2.gz CVAPSVYDLWZVCF-UHFFFAOYSA-N -1 3 445.592 4.552 50 0 IJAAHM CCCCC(=O)Nc1ccc2nc(N3CCN(C4CCCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033010359 556658073 /nfs/dbraw/zinc/65/80/73/556658073.db2.gz PUJQFQGNFVKMPY-UHFFFAOYSA-N -1 3 438.572 4.516 50 0 IJAAHM Cc1c([O-])ccc2c(C)c(CCC(=O)N[C@@H]3CCCc4c5cc(F)ccc5[nH]c43)c(=O)oc12 ZINC000252488426 556690128 /nfs/dbraw/zinc/69/01/28/556690128.db2.gz IRQUGDVLCARSNJ-OAQYLSRUSA-N -1 3 448.494 4.862 50 0 IJAAHM O=c1nc(CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)[n-]c2scc(-c3ccco3)c21 ZINC000058172502 556768577 /nfs/dbraw/zinc/76/85/77/556768577.db2.gz DGFLCDTVBVAUAM-KRWDZBQOSA-N -1 3 449.532 4.743 50 0 IJAAHM CCC[C@@H](C)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2C(=O)[O-])CC1 ZINC000033078694 556853710 /nfs/dbraw/zinc/85/37/10/556853710.db2.gz RHDZOEOYNQOLNO-MRXNPFEDSA-N -1 3 429.948 4.601 50 0 IJAAHM Cc1c([O-])ccc2c(CSc3cc(C(=O)NC4CC4)c4ccccc4n3)cc(=O)oc12 ZINC000023107380 557063393 /nfs/dbraw/zinc/06/33/93/557063393.db2.gz AZNMFJTWMWFAKA-UHFFFAOYSA-N -1 3 432.501 4.540 50 0 IJAAHM CCN(CC)c1cc(Nc2ccc([N-]S(=O)(=O)c3cc(F)ccc3C)cc2)nc(C)n1 ZINC000033326882 557108866 /nfs/dbraw/zinc/10/88/66/557108866.db2.gz ZVJGTOMANRSTIE-UHFFFAOYSA-N -1 3 443.548 4.623 50 0 IJAAHM CCOC(=O)c1c([N-]C(=O)c2cc(-c3ccc(OCC)cc3)on2)sc2c1CCC2 ZINC000027744738 557272471 /nfs/dbraw/zinc/27/24/71/557272471.db2.gz ILHJQKIXXBWXGX-UHFFFAOYSA-N -1 3 426.494 4.720 50 0 IJAAHM COc1cc(OC)c([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000102680119 557368185 /nfs/dbraw/zinc/36/81/85/557368185.db2.gz HZGYOKGRMQUJSN-OAQYLSRUSA-N -1 3 447.491 4.818 50 0 IJAAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)cc(OC)c3)C2)cc1 ZINC000102745052 557377670 /nfs/dbraw/zinc/37/76/70/557377670.db2.gz LKHWEYKXPUEDCQ-JLCFBVMHSA-N -1 3 448.479 4.724 50 0 IJAAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccc(OC)c(OC)c3)C2)cc1 ZINC000102737531 557379937 /nfs/dbraw/zinc/37/99/37/557379937.db2.gz MKQVRACFRHRUGC-NYHFZMIOSA-N -1 3 448.479 4.724 50 0 IJAAHM Cc1[nH]c2ccccc2c1[C@@H]1[C@H]2C(=O)N(c3ccc(C)cc3)C([O-])=C2ON1c1ccccc1 ZINC000226828124 557809702 /nfs/dbraw/zinc/80/97/02/557809702.db2.gz IMAMIZIOEHBMBJ-UBFVSLLYSA-N -1 3 437.499 4.836 50 0 IJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OC)c(NC(=O)CCC3CCCCC3)c2)cc1 ZINC000008686575 562962821 /nfs/dbraw/zinc/96/28/21/562962821.db2.gz OUMDQOXLJOJALL-UHFFFAOYSA-N -1 3 446.569 4.804 50 0 IJAAHM Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1 ZINC000001099419 568659055 /nfs/dbraw/zinc/65/90/55/568659055.db2.gz KNCIKEMRCFMVDS-UHFFFAOYSA-N -1 3 430.526 4.666 50 0 IJAAHM COc1ccc(Cn2c(C)c(CNCc3ccc(OC(C)C)cc3)c(C(=O)[O-])c2C)cc1 ZINC000015777218 568823855 /nfs/dbraw/zinc/82/38/55/568823855.db2.gz BEIGIWXHBXJDSN-UHFFFAOYSA-N -1 3 436.552 4.937 50 0 IJAAHM Cc1oc(-c2ccc(C)cc2)nc1CSc1nc2c(nc[n-]c2=O)n1-c1ccccc1 ZINC000085703913 568835358 /nfs/dbraw/zinc/83/53/58/568835358.db2.gz IQOXKQBMUVZJEG-UHFFFAOYSA-N -1 3 429.505 4.673 50 0 IJAAHM Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[N-]c4cc(F)ccc4F)nc3n2)cc1 ZINC000015868192 568851143 /nfs/dbraw/zinc/85/11/43/568851143.db2.gz PPAPLKPATZYCLZ-UHFFFAOYSA-N -1 3 433.340 4.649 50 0 IJAAHM O=S(=O)([N-]Cc1cccs1)c1cc(-c2nc(-c3ccc(Cl)cc3)no2)cs1 ZINC000065097999 569104344 /nfs/dbraw/zinc/10/43/44/569104344.db2.gz HVLOEZOXVOZMJV-UHFFFAOYSA-N -1 3 437.955 4.659 50 0 IJAAHM CCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1[O-])C[C@H](c1ccc(F)cc1)N2 ZINC000065298529 569132014 /nfs/dbraw/zinc/13/20/14/569132014.db2.gz VHFWVCTWJHHXPX-LJQANCHMSA-N -1 3 445.922 4.657 50 0 biogenic IJAAHM CN(Cc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000014054630 569157698 /nfs/dbraw/zinc/15/76/98/569157698.db2.gz XEOKUBLKRTURQT-UHFFFAOYSA-N -1 3 432.904 4.552 50 0 IJAAHM COc1ccc([C@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1COc1ccccc1C ZINC000002118281 569182533 /nfs/dbraw/zinc/18/25/33/569182533.db2.gz RRHIZLCOQXUPFO-WIOPSUGQSA-N -1 3 442.515 4.752 50 0 biogenic IJAAHM CCCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@@H]2CCOC(C)(C)C2)cc1 ZINC000002369917 569288843 /nfs/dbraw/zinc/28/88/43/569288843.db2.gz DCUTXYJFDIFGER-UZLBHIALSA-N -1 3 445.585 4.672 50 0 IJAAHM Cc1[nH]nc(-c2ccc(OCCN3C[C@@H](C)O[C@H](C)C3)cc2[O-])c1-c1ccc(Cl)cc1 ZINC000020412688 569364220 /nfs/dbraw/zinc/36/42/20/569364220.db2.gz WCUOFPDUYJZKGE-HZPDHXFCSA-N -1 3 441.959 4.899 50 0 IJAAHM O=c1[n-]c(SCc2nc(-c3ccccc3Cl)no2)nc2c(-c3ccccc3)c[nH]c21 ZINC000096445819 569400825 /nfs/dbraw/zinc/40/08/25/569400825.db2.gz WEYKYEILDBXTMC-UHFFFAOYSA-N -1 3 435.896 4.914 50 0 IJAAHM O=C(CSc1n[n-]c(COc2ccc(Cl)cc2)n1)Nc1ccc(Cl)cc1F ZINC000002625485 569411596 /nfs/dbraw/zinc/41/15/96/569411596.db2.gz UEKNGVILKFMGCO-UHFFFAOYSA-N -1 3 427.288 4.560 50 0 IJAAHM Cc1ccccc1OCc1nc(SCC(=O)N[C@@H](C)c2cccc3ccccc32)n[n-]1 ZINC000008723731 569471876 /nfs/dbraw/zinc/47/18/76/569471876.db2.gz GMKVVSIZVCSBND-KRWDZBQOSA-N -1 3 432.549 4.815 50 0 IJAAHM COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@@]([O-])(C(F)(F)F)C2)c(OC)c1 ZINC000008753860 569473753 /nfs/dbraw/zinc/47/37/53/569473753.db2.gz NSQQRUPFFNXVNF-FQEVSTJZSA-N -1 3 449.454 4.693 50 0 IJAAHM CCCCN1c2ccc([N-]S(=O)(=O)c3ccc(OCC(C)C)cc3)cc2CCC1=O ZINC000008840787 569478416 /nfs/dbraw/zinc/47/84/16/569478416.db2.gz IWHHYGJULJENNK-UHFFFAOYSA-N -1 3 430.570 4.602 50 0 IJAAHM O=C(Nc1cc(Cl)ccc1[O-])C1CCN(C(=O)Nc2ccccc2N2CCCC2)CC1 ZINC000040150572 569493143 /nfs/dbraw/zinc/49/31/43/569493143.db2.gz WXOWQXRUDFYHDL-UHFFFAOYSA-N -1 3 442.947 4.528 50 0 IJAAHM CCOc1ccc(S(=O)(=O)[N-]c2cccc(-c3nc4cccnc4s3)c2C)cc1 ZINC000009403979 569529521 /nfs/dbraw/zinc/52/95/21/569529521.db2.gz NQXQKVVBRXPHAZ-UHFFFAOYSA-N -1 3 425.535 4.866 50 0 IJAAHM O=c1nc(Cn2cc(C(F)(F)F)cc(Cl)c2=O)[n-]c2scc(-c3ccccc3)c21 ZINC000009981881 569576522 /nfs/dbraw/zinc/57/65/22/569576522.db2.gz CTVRYUBAYIUBRQ-UHFFFAOYSA-N -1 3 437.830 4.534 50 0 IJAAHM O=C(Nc1ccc(N2CCCCC2)c(S(=O)(=O)[N-]c2ccccc2Cl)c1)C1CCC1 ZINC000009220391 132309424 /nfs/dbraw/zinc/30/94/24/132309424.db2.gz USDDPSJTBVFNRJ-UHFFFAOYSA-N -1 3 447.988 4.870 50 0 IJAAHM CC(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(Cl)cc2)cc1 ZINC000035239848 519839645 /nfs/dbraw/zinc/83/96/45/519839645.db2.gz GUXHSSDEXOEKQB-UWVAXJGDSA-N -1 3 440.849 4.567 50 0 IJAAHM CCc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(C)cc3Br)c(C)s2)no1 ZINC000035539296 522142348 /nfs/dbraw/zinc/14/23/48/522142348.db2.gz DCUPWSWMQQJECT-UHFFFAOYSA-N -1 3 442.360 4.541 50 0 IJAAHM COc1cc(Cl)c([N-]S(=O)(=O)c2cc(-c3onc(C)c3C)ccc2C)c(OC)c1 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/nfs/dbraw/zinc/58/31/73/525583173.db2.gz PXGMVGDGQDTRTQ-NSHDSACASA-N -1 3 444.301 4.542 50 0 IJAAHM Cc1c(C(=O)[N-]c2cc(-c3cccc(F)c3)no2)sc2nc3n(c(=O)c12)CCCCC3 ZINC000020489126 525651255 /nfs/dbraw/zinc/65/12/55/525651255.db2.gz MDGAUCSPIZAJPL-UHFFFAOYSA-N -1 3 438.484 4.539 50 0 IJAAHM Cc1oc(-c2ccccc2)nc1CSc1nc2c(nc[n-]c2=O)n1-c1ccc(C)cc1 ZINC000012462146 526741894 /nfs/dbraw/zinc/74/18/94/526741894.db2.gz VDEOAKXYARPZEU-UHFFFAOYSA-N -1 3 429.505 4.673 50 0 biogenic,in-vitro IJAAHM O=S(=O)([N-][C@@H](c1ccccc1)c1ccccn1)c1cc(C(F)(F)F)ccc1Cl ZINC000012557653 527235360 /nfs/dbraw/zinc/23/53/60/527235360.db2.gz VRIXWDGEULGIPJ-SFHVURJKSA-N -1 3 426.847 4.822 50 0 IJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)cc1C ZINC000001147509 555654294 /nfs/dbraw/zinc/65/42/94/555654294.db2.gz QRTPHFABRUVZPX-UHFFFAOYSA-N -1 3 444.940 4.775 50 0 IJAAHM CC(C)CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc([O-])cc2)C3=O)cc1 ZINC000001175666 555669510 /nfs/dbraw/zinc/66/95/10/555669510.db2.gz 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CCOC(=O)c1sc2[n-]c([C@@H](C)SCc3ccccc3OCC)nc(=O)c2c1C ZINC000013018218 556438948 /nfs/dbraw/zinc/43/89/48/556438948.db2.gz FJNWGVCJYRHSNP-CYBMUJFWSA-N -1 3 432.567 4.863 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCC4CCCCC4)CC3)cc2)cc1C ZINC000033274769 556559137 /nfs/dbraw/zinc/55/91/37/556559137.db2.gz HMKCQTGWKZUGAI-UHFFFAOYSA-N -1 3 440.609 4.832 50 0 IJAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCC4CCCCC4)CC3)cc2)cc1 ZINC000033274771 556559213 /nfs/dbraw/zinc/55/92/13/556559213.db2.gz WTQCLAPUGQUZHC-UHFFFAOYSA-N -1 3 440.609 4.778 50 0 IJAAHM O=C([N-]c1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)o1)c1sc2ccccc2c1Cl ZINC000062022978 556766516 /nfs/dbraw/zinc/76/65/16/556766516.db2.gz USEGMQRTWGPAMJ-GFCCVEGCSA-N -1 3 438.896 4.711 50 0 IJAAHM CCOc1ccc([N-]S(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)ccc2C)cc1 ZINC000033173382 556883302 /nfs/dbraw/zinc/88/33/02/556883302.db2.gz SBZOPBFTBBRSFV-UHFFFAOYSA-N -1 3 426.416 4.868 50 0 IJAAHM Cc1cccc(NC(=O)[C@@H](C)Sc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[n-]2)c1 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/nfs/dbraw/zinc/27/41/91/557274191.db2.gz JVDBONVIJXGUPD-GFCCVEGCSA-N -1 3 438.505 4.644 50 0 IJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc3ccccc3c1)ON(c1ccccc1)[C@H]2c1ccc(O)cc1 ZINC000102722061 557368873 /nfs/dbraw/zinc/36/88/73/557368873.db2.gz NPFRISRZXQKFFD-CCDWMCETSA-N -1 3 436.467 4.597 50 0 IJAAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc(F)c2)cc1 ZINC000102764074 557381344 /nfs/dbraw/zinc/38/13/44/557381344.db2.gz WMNHFELYSHGHNV-TZRRMPRUSA-N -1 3 446.478 4.666 50 0 IJAAHM O=C([N-]c1snnc1C(=O)N1CCCC[C@H]1c1cccnc1)Nc1ccccc1Cl ZINC000033436085 557397657 /nfs/dbraw/zinc/39/76/57/557397657.db2.gz MHLAHUYIBJKKMR-INIZCTEOSA-N -1 3 442.932 4.598 50 0 IJAAHM CCOC(=O)C(=C([O-])CSc1nccn1-c1ccccc1C(C)C)c1nc(C)cs1 ZINC000103076391 557418471 /nfs/dbraw/zinc/41/84/71/557418471.db2.gz SEUFRPCLZNNXGQ-LJQANCHMSA-N -1 3 443.594 4.769 50 0 IJAAHM O=c1oc2ccccc2c(NCc2ccccc2)c1[N-]S(=O)(=O)c1ccccc1Cl ZINC000045961949 557556992 /nfs/dbraw/zinc/55/69/92/557556992.db2.gz QNFBCHQDALPVSB-UHFFFAOYSA-N -1 3 440.908 4.859 50 0 IJAAHM CC(C)N(C[C@@H]1CCCN(Cn2nc(-c3ccccc3)[n-]c2=S)C1)C(=O)OC(C)(C)C ZINC000040155462 557705906 /nfs/dbraw/zinc/70/59/06/557705906.db2.gz WFIBUBMOUONKCN-GOSISDBHSA-N -1 3 445.633 4.923 50 0 IJAAHM O=C(Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)C1(c2ccc(F)cc2)CCC1 ZINC000024989055 557829982 /nfs/dbraw/zinc/82/99/82/557829982.db2.gz NPQYKDNKYHWHJG-UHFFFAOYSA-N -1 3 442.487 4.826 50 0 IJAAHM CCOC(=O)c1c([N-]C(=O)c2nc(SC(C)C)ncc2Cl)sc2c1CCCC2 ZINC000008613782 562959402 /nfs/dbraw/zinc/95/94/02/562959402.db2.gz ZRBSLVWZCCEOKE-UHFFFAOYSA-N -1 3 439.990 5.000 50 0 IJAAHM Cc1cc(C)[n-]c(=NNC(=O)c2ccc(Oc3ccc(Br)cc3)c(F)c2)n1 ZINC000084114528 568793408 /nfs/dbraw/zinc/79/34/08/568793408.db2.gz FSBYEBIFXVWGSX-UHFFFAOYSA-N -1 3 431.265 4.544 50 0 IJAAHM COc1cccc(Cn2c(C)c(CNCc3ccc(OC(C)C)cc3)c(C(=O)[O-])c2C)c1 ZINC000015777104 568823751 /nfs/dbraw/zinc/82/37/51/568823751.db2.gz VKZWGOQAVMQIHQ-UHFFFAOYSA-N -1 3 436.552 4.937 50 0 IJAAHM CCCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)nc1 ZINC000065063432 569098063 /nfs/dbraw/zinc/09/80/63/569098063.db2.gz BVVTXMGDJOLICJ-UHFFFAOYSA-N -1 3 439.537 4.513 50 0 IJAAHM CCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1[O-])C[C@@H](c1ccccc1)N2 ZINC000065298510 569131992 /nfs/dbraw/zinc/13/19/92/569131992.db2.gz CMTNBRUOHZKURO-IBGZPJMESA-N -1 3 427.932 4.518 50 0 biogenic IJAAHM CCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1[O-])C[C@@H](c1ccc(C)cc1)N2 ZINC000065298492 569132022 /nfs/dbraw/zinc/13/20/22/569132022.db2.gz DPEUMEDDJUUTRB-FQEVSTJZSA-N -1 3 441.959 4.826 50 0 biogenic IJAAHM Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1Cl ZINC000002876672 569177578 /nfs/dbraw/zinc/17/75/78/569177578.db2.gz NEEHHBCUWCXKCW-UHFFFAOYSA-N -1 3 448.903 4.606 50 0 IJAAHM CC(C)(C)OC(=O)N1CCC(c2csc([N-]C(=O)c3scnc3Cl)n2)CC1 ZINC000253427422 569267361 /nfs/dbraw/zinc/26/73/61/569267361.db2.gz UAGROCSANDSRMO-UHFFFAOYSA-N -1 3 428.967 4.620 50 0 IJAAHM COc1cc(CNC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc(Br)c1[O-] ZINC000095946548 569376097 /nfs/dbraw/zinc/37/60/97/569376097.db2.gz FHLWBTVKIFOZPE-VIFPVBQESA-N -1 3 449.128 4.554 50 0 IJAAHM CC1=Nc2c(c(=O)[n-]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2cccnc2N2CCCCC2)S1 ZINC000096116936 569384014 /nfs/dbraw/zinc/38/40/14/569384014.db2.gz RMSMDNHMMCJBEC-VQIMIIECSA-N -1 3 441.601 4.578 50 0 IJAAHM O=c1c2c[n-]nc2nc(SCc2c(F)cccc2F)n1-c1cccc(C(F)(F)F)c1 ZINC000003014314 569435436 /nfs/dbraw/zinc/43/54/36/569435436.db2.gz JBYLEFIUIBRDPA-UHFFFAOYSA-N -1 3 438.381 4.698 50 0 IJAAHM O=c1c2cn[n-]c2nc(SCc2c(F)cccc2F)n1-c1cccc(C(F)(F)F)c1 ZINC000003014314 569435437 /nfs/dbraw/zinc/43/54/37/569435437.db2.gz JBYLEFIUIBRDPA-UHFFFAOYSA-N -1 3 438.381 4.698 50 0 IJAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2)cc1 ZINC000003434574 569450977 /nfs/dbraw/zinc/45/09/77/569450977.db2.gz NMUQDYDFMJIYII-UHFFFAOYSA-N -1 3 429.473 4.669 50 0 IJAAHM CCOC(=O)[C@@]([O-])(c1ccc(N(CC)C(=O)Nc2ccc(Cl)cc2)cc1)C(F)(F)F ZINC000004015598 569458121 /nfs/dbraw/zinc/45/81/21/569458121.db2.gz 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COC(=O)C[C@H](c1ccc(F)cc1)c1oc(CSc2ccc(F)cc2)cc(=O)c1[O-] ZINC000096335862 569396623 /nfs/dbraw/zinc/39/66/23/569396623.db2.gz AJWVXZBQWDYRHQ-GOSISDBHSA-N -1 3 432.444 4.611 50 0 IJAAHM C[C@@H](SCC(=O)N1CCCCCC1)c1nc(=O)c2c(-c3cccs3)csc2[n-]1 ZINC000002655139 569415341 /nfs/dbraw/zinc/41/53/41/569415341.db2.gz DJHZJHJUQSURBW-CYBMUJFWSA-N -1 3 433.624 4.910 50 0 IJAAHM C[C@@H](OC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1)C(=O)c1ccccc1 ZINC000003338855 569446779 /nfs/dbraw/zinc/44/67/79/569446779.db2.gz UOHTXPHALYYYSZ-OAHLLOKOSA-N -1 3 443.908 4.569 50 0 IJAAHM COc1ccc(-c2nc3c(s2)CN([C@H](C(=O)[O-])c2c[nH]c4cc(F)ccc42)CC3)cc1 ZINC000031816042 569457969 /nfs/dbraw/zinc/45/79/69/569457969.db2.gz DIHRHVSXHMRTDR-NRFANRHFSA-N -1 3 437.496 4.623 50 0 IJAAHM CCOC(=O)[C@]([O-])(c1ccc(N(CC)C(=O)Nc2ccc(Cl)cc2)cc1)C(F)(F)F ZINC000004015597 569458141 /nfs/dbraw/zinc/45/81/41/569458141.db2.gz BADLSTJEMOKFDI-LJQANCHMSA-N -1 3 444.837 4.711 50 0 IJAAHM 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O=C1[C@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@@H]2c1ccc(O)cc1 ZINC000009348899 569524624 /nfs/dbraw/zinc/52/46/24/569524624.db2.gz HESACCWOPXDZNE-UBFVSLLYSA-N -1 3 436.467 4.597 50 0 IJAAHM Cc1cccc(NC(=O)CSc2nnc([N-]C(=O)c3c(F)cccc3Cl)s2)c1 ZINC000009368255 569526634 /nfs/dbraw/zinc/52/66/34/569526634.db2.gz BPIFQQCTRGFTSX-UHFFFAOYSA-N -1 3 436.921 4.622 50 0 IJAAHM CCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@@H]2CCOC(C)(C)C2)cc1 ZINC000009432020 569534339 /nfs/dbraw/zinc/53/43/39/569534339.db2.gz OFSPTIZNBJFQIP-BEFAXECRSA-N -1 3 431.558 4.520 50 0 IJAAHM O=C(Nc1ccc2c(c1)OCO2)c1oc2ccccc2c1[N-]C(=O)c1ccc(F)c(F)c1 ZINC000009518471 569544111 /nfs/dbraw/zinc/54/41/11/569544111.db2.gz WUECGKTWPWXNRC-UHFFFAOYSA-N -1 3 436.370 4.944 50 0 IJAAHM COc1ccc(Cn2c3ccccc3c(CNCc3cccc(OC)c3)c2C(=O)[O-])cc1 ZINC000009531460 569545133 /nfs/dbraw/zinc/54/51/33/569545133.db2.gz VWPAZXNIUZCWNY-UHFFFAOYSA-N -1 3 430.504 4.695 50 0 IJAAHM COc1ccc2c(CNCc3ccccc3F)c(C(=O)[O-])n(Cc3ccccc3F)c2c1 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CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1 ZINC000008608633 535401441 /nfs/dbraw/zinc/40/14/41/535401441.db2.gz MTLDBEKFRGSEOY-UHFFFAOYSA-N -1 3 442.562 4.541 50 0 IJAAHM Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)c1 ZINC000000677112 555535423 /nfs/dbraw/zinc/53/54/23/555535423.db2.gz QCUQJIIISCECHE-UHFFFAOYSA-N -1 3 438.549 4.739 50 0 IJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000000696108 555542929 /nfs/dbraw/zinc/54/29/29/555542929.db2.gz KRLRBOKCZVYWBT-UHFFFAOYSA-N -1 3 431.901 4.793 50 0 IJAAHM COc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C(C)C)cc1I ZINC000001077918 555625326 /nfs/dbraw/zinc/62/53/26/555625326.db2.gz LUZQGZMIZGNHOQ-UHFFFAOYSA-N -1 3 445.322 4.532 50 0 IJAAHM CC(C)(C)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc([O-])cc2)C3=O)cc1 ZINC000001164101 555663257 /nfs/dbraw/zinc/66/32/57/555663257.db2.gz AXPFXXATVAGGEH-UHFFFAOYSA-N -1 3 430.460 4.970 50 0 IJAAHM COc1cc(NC(C)=O)c(Cl)cc1C(=O)[N-]c1nnc(C[C@H](C)c2ccccc2)s1 ZINC000009196953 556254715 /nfs/dbraw/zinc/25/47/15/556254715.db2.gz MMCBSUWDVDCBLT-LBPRGKRZSA-N -1 3 444.944 4.757 50 0 IJAAHM O=C(NC(=S)Nc1ccc([O-])c(-c2nc3ccccc3s2)c1)c1ccc2c(c1)OCO2 ZINC000009962567 556318979 /nfs/dbraw/zinc/31/89/79/556318979.db2.gz CSAZYWPGQZEBOQ-UHFFFAOYSA-N -1 3 449.513 4.524 50 0 IJAAHM C[C@@H]1CCc2cc(F)cc3c(=O)c(-c4n[n-]c(=S)n4-c4ccc(F)c(Cl)c4)cn1c23 ZINC000032578932 556406079 /nfs/dbraw/zinc/40/60/79/556406079.db2.gz ORBJHLQPIZOADT-SNVBAGLBSA-N -1 3 444.894 4.977 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)N1CCC[C@H]1c1cccs1 ZINC000013072942 556454056 /nfs/dbraw/zinc/45/40/56/556454056.db2.gz ACHCLOAEIFKPLR-FQEVSTJZSA-N -1 3 444.553 4.974 50 0 IJAAHM Cc1ccccc1OCc1nc2c3c(ncn2n1)Oc1cc([O-])ccc1[C@@H]3c1ccco1 ZINC000013573593 556524117 /nfs/dbraw/zinc/52/41/17/556524117.db2.gz JKEVFVJHGYDXNW-OAQYLSRUSA-N -1 3 426.432 4.596 50 0 IJAAHM COc1cc(C=C2SC(=O)[N-]C2=O)cc(Cl)c1OCCOc1ccc(C)cc1C ZINC000015800328 556552787 /nfs/dbraw/zinc/55/27/87/556552787.db2.gz ZCFWJEDZVYLQFZ-WQRHYEAKSA-N -1 3 433.913 4.747 50 0 IJAAHM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NC4CCCC4)CC3)cc2)cc1 ZINC000033115415 556555007 /nfs/dbraw/zinc/55/50/07/556555007.db2.gz NDDDXIPNFJALNQ-UHFFFAOYSA-N -1 3 426.582 4.701 50 0 IJAAHM Cc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[n-]c(=O)c1CCC(C)C ZINC000019991306 556957151 /nfs/dbraw/zinc/95/71/51/556957151.db2.gz RJDRPTRHANXEHK-UHFFFAOYSA-N -1 3 430.596 4.579 50 0 IJAAHM Cc1nc2sc([C@@H](c3cccc(F)c3)N3CCC(Cc4ccccc4)CC3)c([O-])n2n1 ZINC000023157367 557030513 /nfs/dbraw/zinc/03/05/13/557030513.db2.gz CQUGXLRUFZDQCO-OAQYLSRUSA-N -1 3 436.556 4.988 50 0 IJAAHM Cc1ccc(-c2csc(N3NC4=C(COc5ccccc54)[C@@]3([O-])C(F)(F)F)n2)cc1 ZINC000016957636 557159244 /nfs/dbraw/zinc/15/92/44/557159244.db2.gz IZUYGJHIILAGJL-MGPUTAFESA-N -1 3 431.439 4.602 50 0 IJAAHM O=C1[C@@H]2C(c3ccc(Cl)cc3Cl)=NOC2=C([O-])N1c1ccc(Cl)cc1Cl ZINC000101045038 557216596 /nfs/dbraw/zinc/21/65/96/557216596.db2.gz AAFNWWDSESGDRD-HIFRSBDPSA-N -1 3 430.074 4.593 50 0 IJAAHM Cc1c(Cl)cccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(F)cc1 ZINC000102723825 557369205 /nfs/dbraw/zinc/36/92/05/557369205.db2.gz UZHWSKWLWRXIMO-YPAWHYETSA-N -1 3 436.870 4.839 50 0 IJAAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(F)cc2)cc1 ZINC000102749216 557379071 /nfs/dbraw/zinc/37/90/71/557379071.db2.gz GXKIREHZUOTFOE-TZRRMPRUSA-N -1 3 446.478 4.666 50 0 IJAAHM COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000102894184 557405961 /nfs/dbraw/zinc/40/59/61/557405961.db2.gz DUVXBGRAFMOTKL-IBGZPJMESA-N -1 3 447.491 4.818 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2cccc(-c3ccc(N4CCCCCC4)nn3)c2)c(C)c1 ZINC000015941575 563019538 /nfs/dbraw/zinc/01/95/38/563019538.db2.gz NZAPQTVNUDGFHX-UHFFFAOYSA-N -1 3 436.581 4.942 50 0 IJAAHM Cc1cccc(S(=O)(=O)[N-]c2ccc(Nc3cc(N4CCCCC4)nc(C)n3)cc2)c1 ZINC000015671345 568803004 /nfs/dbraw/zinc/80/30/04/568803004.db2.gz ZHDJCQUOOYTZNP-UHFFFAOYSA-N -1 3 437.569 4.628 50 0 IJAAHM O=S(=O)([N-]c1ccc(F)cc1Cl)c1ccc(-c2cc(C(F)(F)F)n[nH]2)s1 ZINC000085664775 568833874 /nfs/dbraw/zinc/83/38/74/568833874.db2.gz YGFOOUHBJWDHFE-UHFFFAOYSA-N -1 3 425.816 4.750 50 0 IJAAHM CCCCc1nnc([N-]C(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)s1 ZINC000026096307 568839180 /nfs/dbraw/zinc/83/91/80/568839180.db2.gz VFTSAHDLOCXSJP-UHFFFAOYSA-N -1 3 429.855 4.991 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1 ZINC000001516349 568839569 /nfs/dbraw/zinc/83/95/69/568839569.db2.gz UTJMYPDBFKSTMP-UHFFFAOYSA-N -1 3 445.338 4.811 50 0 IJAAHM CCOc1ccc(S(=O)(=O)[N-]c2cccc(CCc3nc4ccccc4n3C)c2)cc1 ZINC000015870557 568851943 /nfs/dbraw/zinc/85/19/43/568851943.db2.gz NYJKPVONKFGXFV-UHFFFAOYSA-N -1 3 435.549 4.558 50 0 IJAAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C)cc2C)cc1 ZINC000245310359 568914643 /nfs/dbraw/zinc/91/46/43/568914643.db2.gz ILHSREBFKREXTF-UBFVSLLYSA-N -1 3 442.515 4.753 50 0 IJAAHM CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)Cc1cc(=O)oc2c(C)c([O-])ccc12 ZINC000016627693 568926766 /nfs/dbraw/zinc/92/67/66/568926766.db2.gz RVTYDQOIEPGQLP-UHFFFAOYSA-N -1 3 449.334 4.965 50 0 IJAAHM Cc1nc(-c2ccncc2)[n-]c(=O)c1CCC(=O)N1CCC[C@H]1c1cccc2ccccc21 ZINC000089499577 568927739 /nfs/dbraw/zinc/92/77/39/568927739.db2.gz YJHRTTGQLCMMOE-DEOSSOPVSA-N -1 3 438.531 4.590 50 0 IJAAHM CC[C@H](C)NC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000065074539 569098970 /nfs/dbraw/zinc/09/89/70/569098970.db2.gz WMZBEVKBZPUEES-KRWDZBQOSA-N -1 3 439.537 4.511 50 0 IJAAHM O=S(=O)([N-]C[C@H](Nc1ccc(F)c(F)c1)c1ccccc1)c1ccc(Cl)s1 ZINC000013131875 569125423 /nfs/dbraw/zinc/12/54/23/569125423.db2.gz NALKSBJIICUNRW-INIZCTEOSA-N -1 3 428.913 4.811 50 0 IJAAHM O=C([N-]c1nc(-c2ccccc2)c(Br)s1)c1cc(-c2cccnc2)on1 ZINC000089851078 569166244 /nfs/dbraw/zinc/16/62/44/569166244.db2.gz FMIJXAQOKLBVCB-UHFFFAOYSA-N -1 3 427.283 4.875 50 0 IJAAHM C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c([O-])c2C(=O)O1)[C@@H](c1ccco1)CC(=O)O3 ZINC000079192334 569328102 /nfs/dbraw/zinc/32/81/02/569328102.db2.gz RWCVMLCYBFWAQS-KQRAEAMJSA-N -1 3 438.476 4.908 50 0 IJAAHM C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c([O-])c2C(=O)O1)[C@H](c1cccnc1)CC(=O)O3 ZINC000079193370 569328288 /nfs/dbraw/zinc/32/82/88/569328288.db2.gz NQPLFOMDCWKAHF-WIUCGSSGSA-N -1 3 449.503 4.710 50 0 IJAAHM COc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)c(OC)c1 ZINC000096221178 569386909 /nfs/dbraw/zinc/38/69/09/569386909.db2.gz NBDRTDKZCYFVDR-LJQANCHMSA-N -1 3 444.439 4.624 50 0 biogenic IJAAHM COc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)cc1OC ZINC000096222763 569387134 /nfs/dbraw/zinc/38/71/34/569387134.db2.gz YNQKSEQWHUMSCZ-SFHVURJKSA-N -1 3 444.439 4.624 50 0 biogenic IJAAHM CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-]CCC3=CCCCC3)c2)cc1 ZINC000003022149 569436021 /nfs/dbraw/zinc/43/60/21/569436021.db2.gz RSXPXFXAGVZMNI-UHFFFAOYSA-N -1 3 430.545 4.809 50 0 IJAAHM O=C([O-])[C@@H](c1c[nH]c2cc(Cl)ccc21)N1CCN(Cc2cccc3ccccc32)CC1 ZINC000032093163 569459715 /nfs/dbraw/zinc/45/97/15/569459715.db2.gz 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Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1C ZINC000008608628 132287636 /nfs/dbraw/zinc/28/76/36/132287636.db2.gz WNPVGYPZOZHSMJ-UHFFFAOYSA-N -1 3 426.563 4.759 50 0 IJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(-c3ccc(N4CCCCC4)nn3)cc2)c(C)c1 ZINC000008610206 132288119 /nfs/dbraw/zinc/28/81/19/132288119.db2.gz UPOFFZVCEJWCGP-UHFFFAOYSA-N -1 3 436.581 4.860 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3C(=O)c2cccs2)c(C)c1 ZINC000009569253 132321846 /nfs/dbraw/zinc/32/18/46/132321846.db2.gz OUFLFRHGSVKZSB-UHFFFAOYSA-N -1 3 426.563 4.759 50 0 IJAAHM CC1CCC(NC(=O)CSCc2nc(=O)c3c(-c4cccs4)csc3[n-]2)CC1 ZINC000012754712 520948180 /nfs/dbraw/zinc/94/81/80/520948180.db2.gz FVTPKODYAJLGSN-UHFFFAOYSA-N -1 3 433.624 4.641 50 0 IJAAHM COc1cc(Nc2ccc([N-]S(=O)(=O)c3cc(C(C)C)ccc3C)cc2)nc(C)n1 ZINC000012226158 522766034 /nfs/dbraw/zinc/76/60/34/522766034.db2.gz VUVPFACHOULIEX-UHFFFAOYSA-N -1 3 426.542 4.770 50 0 IJAAHM C[C@@H](Nc1ccc2c(c1)NC(=O)[C@H](C)O2)c1nc(=O)c2c(-c3cccs3)csc2[n-]1 ZINC000012783149 525713632 /nfs/dbraw/zinc/71/36/32/525713632.db2.gz BKXJBSIOVKFBJR-MNOVXSKESA-N -1 3 438.534 4.606 50 0 IJAAHM CCCCSc1nnc2c(n1)O[C@]1([N-]c3ccccc3-2)C(=O)Nc2ccc(Cl)cc21 ZINC000002104301 555742962 /nfs/dbraw/zinc/74/29/62/555742962.db2.gz LFFKVPPTDCYJOO-NRFANRHFSA-N -1 3 439.928 4.694 50 0 IJAAHM CCOC(=O)c1c([N-]C(=O)c2c(F)c(F)c(OC)c(F)c2F)sc2c1CCCC2 ZINC000002884460 555857220 /nfs/dbraw/zinc/85/72/20/555857220.db2.gz JZVGVNHYVOVUSP-UHFFFAOYSA-N -1 3 431.407 4.621 50 0 IJAAHM C[C@@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000002988980 555874628 /nfs/dbraw/zinc/87/46/28/555874628.db2.gz JYVGCJPIZXPWBX-OAHLLOKOSA-N -1 3 430.526 4.746 50 0 IJAAHM CCOC(=O)[C@@]([O-])(c1ccc(NC(=O)Nc2ccc(Cl)cc2)c(C)c1)C(F)(F)F ZINC000008637080 556195019 /nfs/dbraw/zinc/19/50/19/556195019.db2.gz KXOOURGKDRUYFU-SFHVURJKSA-N -1 3 430.810 4.605 50 0 IJAAHM CCOc1ccc(N2C(=O)[C@@]3(C)C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2)cc1 ZINC000008737872 556204840 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ZINC000021032624 527215750 /nfs/dbraw/zinc/21/57/50/527215750.db2.gz RTOGTHONWYYKQZ-UHFFFAOYSA-N -1 3 425.279 4.661 50 0 IJAAHM O=C(Nc1cccc(CCc2nc3ccccc3[nH]2)c1)c1[n-]nc2c1COc1ccccc1-2 ZINC000021886256 527336404 /nfs/dbraw/zinc/33/64/04/527336404.db2.gz VZTOIBKLVPMBIY-UHFFFAOYSA-N -1 3 435.487 4.883 50 0 IJAAHM O=C(Nc1cccc(CCc2nc3ccccc3[nH]2)c1)c1n[n-]c2c1COc1ccccc1-2 ZINC000021886256 527336410 /nfs/dbraw/zinc/33/64/10/527336410.db2.gz VZTOIBKLVPMBIY-UHFFFAOYSA-N -1 3 435.487 4.883 50 0 IJAAHM O=c1nc(CN(Cc2cccs2)C[C@H]2CCCO2)[n-]c2sc(-c3ccccc3)cc21 ZINC000022385854 527436141 /nfs/dbraw/zinc/43/61/41/527436141.db2.gz BAIWJDOZHFTHPU-QGZVFWFLSA-N -1 3 437.590 4.894 50 0 IJAAHM CC(C)(C)c1ccc(-c2n[nH]c([N-]S(=O)(=O)c3ccccc3)c2Br)cc1 ZINC000001037332 555608385 /nfs/dbraw/zinc/60/83/85/555608385.db2.gz RCLIFWCYMQCFAV-UHFFFAOYSA-N -1 3 434.359 4.938 50 0 IJAAHM CCOC(=O)c1c(C)c(C(N)=O)sc1[N-]C(=O)c1sc2cc(C)ccc2c1Cl ZINC000002082028 555738370 /nfs/dbraw/zinc/73/83/70/555738370.db2.gz NRQBHRBWPKZMJP-UHFFFAOYSA-N -1 3 436.942 4.761 50 0 IJAAHM COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000002848081 555838446 /nfs/dbraw/zinc/83/84/46/555838446.db2.gz YRUBPPGJGYDNTR-UHFFFAOYSA-N -1 3 430.913 4.710 50 0 IJAAHM COc1ccc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)c(I)c1[O-] ZINC000002882843 555856294 /nfs/dbraw/zinc/85/62/94/555856294.db2.gz NFDBSFYCIWIRHQ-AWEZNQCLSA-N -1 3 445.256 4.633 50 0 IJAAHM CCOC(=O)[C@]([N-]c1cccc(Cl)c1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F ZINC000003138073 555891191 /nfs/dbraw/zinc/89/11/91/555891191.db2.gz GYXWWZDSCWFVJN-KRWDZBQOSA-N -1 3 435.229 4.657 50 0 IJAAHM COc1ccc(Cl)cc1-n1c(Cn2c3ccccc3nc2-c2ccccn2)n[n-]c1=S ZINC000009059478 556243473 /nfs/dbraw/zinc/24/34/73/556243473.db2.gz QLKDZJIVKUQGHQ-UHFFFAOYSA-N -1 3 448.939 4.678 50 0 IJAAHM CCCSc1nnc([N-]C(=O)c2sc3nc4c(cc3c2N)C[C@H](CC)CC4)s1 ZINC000009088350 556245913 /nfs/dbraw/zinc/24/59/13/556245913.db2.gz GFOFDXBLNCCJNZ-SNVBAGLBSA-N -1 3 433.628 4.999 50 0 IJAAHM COc1ccc([C@@H]2C[C@@H](c3ccccc3Cl)n3nc([N-]C(=O)c4ccco4)nc3N2)cc1 ZINC000013811070 556312221 /nfs/dbraw/zinc/31/22/21/556312221.db2.gz NMAKJCSTXJIZLA-OALUTQOASA-N -1 3 449.898 4.932 50 0 IJAAHM O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccc([O-])cc2)C3=O)c1)c1ccco1 ZINC000013942702 556340028 /nfs/dbraw/zinc/34/00/28/556340028.db2.gz ZEARZRPAUZXVTE-UHFFFAOYSA-N -1 3 440.411 4.830 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NC4CCCCCC4)CC3)cc2)cc1 ZINC000033115383 556554933 /nfs/dbraw/zinc/55/49/33/556554933.db2.gz LMIOZQVMRYLNHD-UHFFFAOYSA-N -1 3 426.582 4.666 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NC4CCCCC4)CC3)cc2)cc1C ZINC000033115554 556555473 /nfs/dbraw/zinc/55/54/73/556555473.db2.gz IGWAKVWUOLYSMW-UHFFFAOYSA-N -1 3 426.582 4.585 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCC4CCCCC4)CC3)cc2)c(C)c1 ZINC000033274768 556559252 /nfs/dbraw/zinc/55/92/52/556559252.db2.gz YKTYJBPTZODHHT-UHFFFAOYSA-N -1 3 440.609 4.832 50 0 IJAAHM O=c1nc(N2CCN(Cc3ccccc3)CC2)[n-]c2c(-c3ccc(Cl)cc3)csc21 ZINC000044169355 556666392 /nfs/dbraw/zinc/66/63/92/556666392.db2.gz SJJASNQAZTURBP-UHFFFAOYSA-N -1 3 436.968 4.627 50 0 IJAAHM COc1ccc(-c2nc(-n3cccc3)sc2C(=O)[N-]c2nnc(CC(C)C)s2)cc1 ZINC000061718770 556725534 /nfs/dbraw/zinc/72/55/34/556725534.db2.gz GTFJHTYQQLBFAU-UHFFFAOYSA-N -1 3 439.566 4.912 50 0 IJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)N[C@@H]3CCC[C@H](C)[C@@H]3C)cc2)cc1 ZINC000019646512 556840449 /nfs/dbraw/zinc/84/04/49/556840449.db2.gz YAJYPWFLDBNJMO-CKJXQJPGSA-N -1 3 447.626 4.607 50 0 IJAAHM CC(=O)Nc1c(C)noc1/C=C\c1ccc(C)c(S(=O)(=O)[N-]c2ccc(C)c(C)c2)c1 ZINC000033170574 556886162 /nfs/dbraw/zinc/88/61/62/556886162.db2.gz LCYGWLKMQAXJDL-LUAWRHEFSA-N -1 3 439.537 4.838 50 0 IJAAHM CCOc1ccc2nc([N-]C(=O)c3cc(-c4ccc(OC)c(OC)c4)on3)sc2c1 ZINC000046086076 557035995 /nfs/dbraw/zinc/03/59/95/557035995.db2.gz MCPUXZLTWXPAJO-UHFFFAOYSA-N -1 3 425.466 4.620 50 0 IJAAHM Cc1sc2[n-]c(CN(C)C[C@H]3COc4ccccc4O3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000023955888 557127693 /nfs/dbraw/zinc/12/76/93/557127693.db2.gz LXTQZGWCNFJXDI-SFHVURJKSA-N -1 3 447.560 4.540 50 0 IJAAHM COc1ccc2c(c1)CC[C@@H]1C2=NN(c2nc(-c3ccccc3)cs2)[C@]1([O-])C(F)(F)F ZINC000016957589 557159152 /nfs/dbraw/zinc/15/91/52/557159152.db2.gz WHSPSQBXFFKVHF-DYESRHJHSA-N -1 3 445.466 4.856 50 0 IJAAHM O=C1[C@@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@H]2c1ccc(O)cc1 ZINC000102709765 557367595 /nfs/dbraw/zinc/36/75/95/557367595.db2.gz HESACCWOPXDZNE-CCDWMCETSA-N -1 3 436.467 4.597 50 0 IJAAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccs2)cc1 ZINC000102720164 557375713 /nfs/dbraw/zinc/37/57/13/557375713.db2.gz WZGPSKSACMITHU-FDFHNCONSA-N -1 3 434.517 4.588 50 0 IJAAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccs2)cc1 ZINC000229975238 557834544 /nfs/dbraw/zinc/83/45/44/557834544.db2.gz WZGPSKSACMITHU-BHDDXSALSA-N -1 3 434.517 4.588 50 0 IJAAHM C[C@@H]1CCc2c(sc3nc(-c4cc5cc(Br)ccc5oc4=O)[n-]c(=O)c32)C1 ZINC000008588373 562950668 /nfs/dbraw/zinc/95/06/68/562950668.db2.gz NPHSFQFAFCJIAJ-SECBINFHSA-N -1 3 443.322 4.645 50 0 IJAAHM Cc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@H](C)Oc3ccccc3)ccc2C)c(C)c1 ZINC000008686959 562962874 /nfs/dbraw/zinc/96/28/74/562962874.db2.gz MLPIZABXQXCIMW-IBGZPJMESA-N -1 3 438.549 4.819 50 0 IJAAHM CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-][C@@H]3CCC[C@H](C)[C@@H]3C)c2)cc1 ZINC000009490265 562971958 /nfs/dbraw/zinc/97/19/58/562971958.db2.gz AWJCTTYJUCZIFN-CKJXQJPGSA-N -1 3 448.560 4.580 50 0 IJAAHM CCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102758648 568621574 /nfs/dbraw/zinc/62/15/74/568621574.db2.gz GIVHQZBGYVLNFQ-DNVJHFABSA-N -1 3 448.906 4.790 50 0 IJAAHM O=C(Nc1ccccc1[N-]S(=O)(=O)Cc1ccccc1)c1ccc(C(F)(F)F)cc1 ZINC000001080295 568656892 /nfs/dbraw/zinc/65/68/92/568656892.db2.gz QRJLOJMKTIVKFG-UHFFFAOYSA-N -1 3 434.439 4.900 50 0 IJAAHM Cc1[nH]c2ccccc2c1[C@H](C(=O)[O-])N1CCN(Cc2ccc(Cl)cc2Cl)CC1 ZINC000032104065 568781022 /nfs/dbraw/zinc/78/10/22/568781022.db2.gz LYZBNGSPGLUSMG-OAQYLSRUSA-N -1 3 432.351 4.727 50 0 IJAAHM Cc1nc([N-]C(=O)c2ccc(Br)o2)sc1-c1nc(-c2cccs2)no1 ZINC000032103963 568781084 /nfs/dbraw/zinc/78/10/84/568781084.db2.gz SBBJCTLEEQTTLV-UHFFFAOYSA-N -1 3 437.300 4.838 50 0 IJAAHM CCCN(CC)c1ccc(C(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3[O-])CC2)cc1 ZINC000084755161 568801135 /nfs/dbraw/zinc/80/11/35/568801135.db2.gz JCPGALOFPWXVDA-UHFFFAOYSA-N -1 3 443.975 4.773 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(N4CCCCC4)nc(C)n3)cc2)cc1 ZINC000015671346 568802924 /nfs/dbraw/zinc/80/29/24/568802924.db2.gz RMAMZDYGDZOBED-UHFFFAOYSA-N -1 3 437.569 4.628 50 0 IJAAHM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(Nc3cc(C)nc(N4CCCC4)n3)cc2)c1 ZINC000064802084 568961805 /nfs/dbraw/zinc/96/18/05/568961805.db2.gz MTTPGNKMVGTSIN-UHFFFAOYSA-N -1 3 437.569 4.546 50 0 IJAAHM CCNc1nc(C)cc(Nc2ccc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2)n1 ZINC000064802063 568961838 /nfs/dbraw/zinc/96/18/38/568961838.db2.gz MHVPTYKBEYHSSW-UHFFFAOYSA-N -1 3 425.558 4.686 50 0 IJAAHM Cc1cc([O-])c2c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(=O)oc2c1 ZINC000019371670 568989459 /nfs/dbraw/zinc/98/94/59/568989459.db2.gz YOPRYQJHRBSDJV-UHFFFAOYSA-N -1 3 440.543 4.714 50 0 IJAAHM Cc1ccc([O-])c(C(=O)Nc2nc(CC(=O)Nc3cc(F)ccc3OC(C)C)cs2)c1 ZINC000096004315 569379147 /nfs/dbraw/zinc/37/91/47/569379147.db2.gz GASBQARPZZHLIA-UHFFFAOYSA-N -1 3 443.500 4.517 50 0 IJAAHM COc1cccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)c1OC ZINC000096222896 569387321 /nfs/dbraw/zinc/38/73/21/569387321.db2.gz XFDBJXJREGDSKC-GOSISDBHSA-N -1 3 444.439 4.624 50 0 biogenic IJAAHM CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-]Cc3ccccc3Cl)c2)cc1 ZINC000003022223 569436019 /nfs/dbraw/zinc/43/60/19/569436019.db2.gz JHVIXQGUXUKGDF-UHFFFAOYSA-N -1 3 446.931 4.772 50 0 IJAAHM CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc([N-]c2ccccc2F)s1 ZINC000003315324 569445683 /nfs/dbraw/zinc/44/56/83/569445683.db2.gz HNAZBOGEVONFHL-UHFFFAOYSA-N -1 3 434.518 4.517 50 0 IJAAHM CC(C)c1ccc(NC(=O)CSc2nc3ccc([N-]S(C)(=O)=O)cc3s2)cc1 ZINC000059489652 569461663 /nfs/dbraw/zinc/46/16/63/569461663.db2.gz RXLYGQWZYXAOFR-UHFFFAOYSA-N -1 3 435.596 4.522 50 0 IJAAHM C[C@@H](Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)c1nnc(-c2cccs2)o1 ZINC000008725666 569472162 /nfs/dbraw/zinc/47/21/62/569472162.db2.gz BBAHXBPCDOQVEG-CYBMUJFWSA-N -1 3 444.513 4.911 50 0 IJAAHM CCOc1ccc(CNCc2c(C)n(Cc3ccc(C)cc3)c(C)c2C(=O)[O-])cc1OC ZINC000008932719 569487684 /nfs/dbraw/zinc/48/76/84/569487684.db2.gz QLSLBTSCDCYCOE-UHFFFAOYSA-N -1 3 436.552 4.857 50 0 IJAAHM O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2[O-])n1-c1ccc(O)cc1 ZINC000009043803 569497905 /nfs/dbraw/zinc/49/79/05/569497905.db2.gz SLRHVYJUCLGAGS-LFYBBSHMSA-N -1 3 435.277 4.730 50 0 IJAAHM Cc1ccc(C2=NN(C(=O)CSc3n[n-]c(-c4cccs4)n3)[C@H](c3ccco3)C2)cc1 ZINC000009056829 569499139 /nfs/dbraw/zinc/49/91/39/569499139.db2.gz IRNMSRHFUYRLPD-KRWDZBQOSA-N -1 3 449.561 4.905 50 0 IJAAHM CCCc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(CCC)C(=O)C(C)(C)CO3)cc1 ZINC000009171815 569509441 /nfs/dbraw/zinc/50/94/41/569509441.db2.gz UUOCYKCCWOQRMX-UHFFFAOYSA-N -1 3 430.570 4.602 50 0 IJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)c(C)c1 ZINC000009172498 569509556 /nfs/dbraw/zinc/50/95/56/569509556.db2.gz WEBMTEHJLHNZBV-UHFFFAOYSA-N -1 3 444.597 4.820 50 0 IJAAHM COc1ccc2c(CNCc3ccccc3OC)c(C(=O)[O-])n(Cc3cccc(F)c3)c2c1 ZINC000009274780 569518251 /nfs/dbraw/zinc/51/82/51/569518251.db2.gz AMMSZLMYCCGXIH-UHFFFAOYSA-N -1 3 448.494 4.834 50 0 IJAAHM Cc1c([O-])ccc2c(C)c(CCC(=O)NCCc3c[nH]c4ccc(Cl)cc34)c(=O)oc12 ZINC000009410112 569531274 /nfs/dbraw/zinc/53/12/74/569531274.db2.gz DTUFWOMOIQMVSR-UHFFFAOYSA-N -1 3 438.911 4.542 50 0 IJAAHM CCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@H]2CCOC(C)(C)C2)cc1 ZINC000009432022 569534351 /nfs/dbraw/zinc/53/43/51/569534351.db2.gz OFSPTIZNBJFQIP-KXBFYZLASA-N -1 3 431.558 4.520 50 0 IJAAHM Cc1ccc(-c2csc(NC(=S)[N-]C(=O)COc3ccc(Cl)cc3C)n2)cc1 ZINC000010035183 569577416 /nfs/dbraw/zinc/57/74/16/569577416.db2.gz KKCCELPAKLBMEF-UHFFFAOYSA-N -1 3 431.970 4.972 50 0 IJAAHM CCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)[O-])C2)=C3C)c(OC)c1 ZINC000043130789 569588135 /nfs/dbraw/zinc/58/81/35/569588135.db2.gz QDDQIPUKAXBMBX-UHFFFAOYSA-N -1 3 435.564 4.963 50 0 IJAAHM Cc1cc(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3C(=O)c2cccs2)ccc1F ZINC000009569255 132321813 /nfs/dbraw/zinc/32/18/13/132321813.db2.gz ANZPNLOXTAWXCV-UHFFFAOYSA-N -1 3 430.526 4.589 50 0 IJAAHM COc1cc(Cl)c([N-]S(=O)(=O)c2cc(-c3cnc(C4CC4)o3)ccc2C)c(OC)c1 ZINC000021034310 522531633 /nfs/dbraw/zinc/53/16/33/522531633.db2.gz VAHTWANDHNWJBQ-UHFFFAOYSA-N -1 3 448.928 4.999 50 0 IJAAHM COc1ccc(CNCc2c(C)n(-c3ccc(Cl)cc3)c(C)c2C(=O)[O-])cc1OC ZINC000021025055 524072436 /nfs/dbraw/zinc/07/24/36/524072436.db2.gz FLSBJNWGWDIWSN-UHFFFAOYSA-N -1 3 428.916 4.753 50 0 IJAAHM COc1ccc(CN[C@@H](C)c2nc(=O)c3c(-c4cccs4)csc3[n-]2)cc1OC ZINC000012795578 524083609 /nfs/dbraw/zinc/08/36/09/524083609.db2.gz RSKZMIHIBXQZJU-LBPRGKRZSA-N -1 3 427.551 4.581 50 0 IJAAHM COc1ccc(N2C(=O)c3[n-]nc(-c4ccc(F)cc4)c3[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000012323947 524401721 /nfs/dbraw/zinc/40/17/21/524401721.db2.gz CRLKLMDOYUJMOR-XMMPIXPASA-N -1 3 445.450 4.688 50 0 IJAAHM COc1ccc(N2C(=O)c3n[n-]c(-c4ccc(F)cc4)c3[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000012323947 524401731 /nfs/dbraw/zinc/40/17/31/524401731.db2.gz CRLKLMDOYUJMOR-XMMPIXPASA-N -1 3 445.450 4.688 50 0 IJAAHM COc1ccc([C@@H]2N(c3ccccc3)OC3=C([O-])N(c4ccc(Cl)cc4)C(=O)[C@]32C)cc1 ZINC000036006859 525265849 /nfs/dbraw/zinc/26/58/49/525265849.db2.gz FGXUFWKNTABFFK-FBLLAGFSSA-N -1 3 448.906 4.790 50 0 IJAAHM O=C(CSCc1nc(=O)c2c(-c3cccs3)csc2[n-]1)N1CCc2ccccc21 ZINC000012773815 527031089 /nfs/dbraw/zinc/03/10/89/527031089.db2.gz JNWDPVYWDLGAIB-UHFFFAOYSA-N -1 3 439.587 4.536 50 0 IJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)c(C)c1 ZINC000000675250 555534012 /nfs/dbraw/zinc/53/40/12/555534012.db2.gz HWINAOKDVGDUDF-UHFFFAOYSA-N -1 3 444.940 4.775 50 0 IJAAHM Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2)cc1 ZINC000006296156 556084119 /nfs/dbraw/zinc/08/41/19/556084119.db2.gz YCNQMDNAXWFROW-IBGZPJMESA-N -1 3 438.549 4.819 50 0 IJAAHM COc1ccc(OC)c([C@@H]2CCCN2Cc2nc(=O)c3c(-c4ccco4)csc3[n-]2)c1 ZINC000013128146 556477525 /nfs/dbraw/zinc/47/75/25/556477525.db2.gz GFVAKOMMEMHCHN-KRWDZBQOSA-N -1 3 437.521 4.599 50 0 IJAAHM O=c1[n-]c(SCCOc2ccc(Br)cc2)nc2sc3c(c21)CCCC3 ZINC000013145458 556487582 /nfs/dbraw/zinc/48/75/82/556487582.db2.gz CZKYWSSEMYTSJB-UHFFFAOYSA-N -1 3 437.384 4.797 50 0 IJAAHM [O-][C@@]1(C(F)(F)F)CC(c2ccccc2)=NN1c1nc(-c2ccco2)cc(C(F)(F)F)n1 ZINC000013642910 556543007 /nfs/dbraw/zinc/54/30/07/556543007.db2.gz LYDAENUMVOYUOD-QGZVFWFLSA-N -1 3 442.319 4.621 50 0 IJAAHM CCCc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCc4ccccc4)CC3)cc2)cc1 ZINC000033274536 556558579 /nfs/dbraw/zinc/55/85/79/556558579.db2.gz XTTFQAGQZDHERZ-UHFFFAOYSA-N -1 3 448.588 4.788 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)CCn3ccc4ccccc43)cc2)cc1 ZINC000071804539 556627064 /nfs/dbraw/zinc/62/70/64/556627064.db2.gz XCCAUBKKQYGIDT-UHFFFAOYSA-N -1 3 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CCCn1nc(C)c(-c2nc3cc(S(=O)(=O)[N-]c4ccccc4Cl)ccc3[nH]2)c1C ZINC000089960644 569169030 /nfs/dbraw/zinc/16/90/30/569169030.db2.gz OQZHSNOITJRJEC-UHFFFAOYSA-N -1 3 443.960 4.907 50 0 IJAAHM Cc1cc(N(C)C)nc(Nc2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)n1 ZINC000017013860 569170820 /nfs/dbraw/zinc/17/08/20/569170820.db2.gz LNJFDCSJGVQEQB-UHFFFAOYSA-N -1 3 433.537 4.549 50 0 IJAAHM O=S(=O)([N-]C[C@H](NCc1ccccc1Cl)c1ccccc1)c1ccc(Cl)s1 ZINC000013149385 569312241 /nfs/dbraw/zinc/31/22/41/569312241.db2.gz AWXOQVDCLGUAAK-KRWDZBQOSA-N -1 3 441.405 4.864 50 0 IJAAHM O=S(=O)([N-]c1ccccc1Br)c1ccc2[nH]c(-c3ccccc3)nc2c1 ZINC000002467918 569403954 /nfs/dbraw/zinc/40/39/54/569403954.db2.gz GDCMUBQIVGDHIH-UHFFFAOYSA-N -1 3 428.311 4.793 50 0 IJAAHM Cc1cc(C(=O)CSc2n[n-]c(COc3ccccc3C)n2)c(C)n1Cc1ccco1 ZINC000002650040 569414694 /nfs/dbraw/zinc/41/46/94/569414694.db2.gz PSTVDUDSNBCQTP-UHFFFAOYSA-N -1 3 436.537 4.727 50 0 IJAAHM CC(C)c1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-]Cc3ccc(F)cc3)c2)cc1 ZINC000003022693 569436049 /nfs/dbraw/zinc/43/60/49/569436049.db2.gz FZGFSJQQALQLGA-UHFFFAOYSA-N -1 3 444.503 4.819 50 0 IJAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc4ccccc4n3)cc2)cc1 ZINC000003357273 569447723 /nfs/dbraw/zinc/44/77/23/569447723.db2.gz VTZQHUJTAACOOE-UHFFFAOYSA-N -1 3 447.516 4.687 50 0 IJAAHM COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@]([O-])(C(F)(F)F)C2)cc1OC ZINC000008753846 569473718 /nfs/dbraw/zinc/47/37/18/569473718.db2.gz BHQLXJBASVDSSO-HXUWFJFHSA-N -1 3 449.454 4.693 50 0 IJAAHM CCCCN1c2ccc([N-]S(=O)(=O)c3cc(C)c(OCC)c(C)c3)cc2CCC1=O ZINC000008840789 569478379 /nfs/dbraw/zinc/47/83/79/569478379.db2.gz JOPWUIUKDIEWSG-UHFFFAOYSA-N -1 3 430.570 4.582 50 0 IJAAHM COc1ccc(CNCc2c(C)n(Cc3ccc(F)cc3Cl)c(C)c2C(=O)[O-])cc1 ZINC000008932519 569487688 /nfs/dbraw/zinc/48/76/88/569487688.db2.gz PBLWCNMKYFXRNE-UHFFFAOYSA-N -1 3 430.907 4.942 50 0 IJAAHM Cc1ccc(C2=NN(C(=O)CSc3n[n-]c(-c4cccs4)n3)[C@@H](c3ccco3)C2)cc1 ZINC000009056831 569499175 /nfs/dbraw/zinc/49/91/75/569499175.db2.gz IRNMSRHFUYRLPD-QGZVFWFLSA-N 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Cc1cc(S(=O)(=O)[N-]c2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)ccc1F ZINC000009174294 569509592 /nfs/dbraw/zinc/50/95/92/569509592.db2.gz FFCKWENSRQQPSD-UHFFFAOYSA-N -1 3 448.560 4.733 50 0 IJAAHM Cc1c([O-])ccc2c(C)c(CC(=O)N3CCC(c4nc5ccccc5s4)CC3)c(=O)oc12 ZINC000009304220 569521157 /nfs/dbraw/zinc/52/11/57/569521157.db2.gz DXYPYENBGMBIEE-UHFFFAOYSA-N -1 3 448.544 4.674 50 0 IJAAHM Cc1c([O-])ccc2c(C)c(CCC(=O)Nc3ccc(N4CCC(C)CC4)cc3)c(=O)oc12 ZINC000009340317 569523873 /nfs/dbraw/zinc/52/38/73/569523873.db2.gz NALYJQXAXSVMNJ-UHFFFAOYSA-N -1 3 434.536 4.923 50 0 IJAAHM COc1ccc(OC)c(CNCc2c3ccccc3n(Cc3ccc(F)cc3)c2C(=O)[O-])c1 ZINC000009531343 569545139 /nfs/dbraw/zinc/54/51/39/569545139.db2.gz YCXMTIZQSCVOLE-UHFFFAOYSA-N -1 3 448.494 4.834 50 0 IJAAHM Cc1ccc(-c2nc3cc(=O)[n-]n3c(SCCOc3ccc(C(C)(C)C)cc3)n2)cc1 ZINC000009640682 569555487 /nfs/dbraw/zinc/55/54/87/569555487.db2.gz TXHIABOPDNMEKK-UHFFFAOYSA-N -1 3 434.565 4.862 50 0 IJAAHM CCOC(=O)c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@@H]2c2cccc(O)c2)cc1 ZINC000009679256 569559900 /nfs/dbraw/zinc/55/99/00/569559900.db2.gz NEXSJYUDFAYPQF-DEOSSOPVSA-N -1 3 439.471 4.709 50 0 IJAAHM CCOC(=O)c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@@H]2c2cccc(O)c2)cc1 ZINC000009679256 569559901 /nfs/dbraw/zinc/55/99/01/569559901.db2.gz NEXSJYUDFAYPQF-DEOSSOPVSA-N -1 3 439.471 4.709 50 0 IJAAHM C[C@H]1Oc2c(cccc2C(=O)Nc2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)[C@@H]1C ZINC000009744515 569565585 /nfs/dbraw/zinc/56/55/85/569565585.db2.gz PFSHLICEUJLCDA-HUUCEWRRSA-N -1 3 440.496 4.763 50 0 IJAAHM C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000010224899 569579234 /nfs/dbraw/zinc/57/92/34/569579234.db2.gz XYPVZJGGCJXXJL-IBGZPJMESA-N -1 3 443.547 4.737 50 0 IJAAHM CCc1cccc(-n2nc(C)c3c2NC(=O)CC3=C([O-])c2ccc(Br)cc2)c1 ZINC000035170897 524061697 /nfs/dbraw/zinc/06/16/97/524061697.db2.gz VHAQSFWFXQBCPF-SFHVURJKSA-N -1 3 438.325 4.814 50 0 IJAAHM Cc1ccccc1NC(=O)N1CCC(c2nnc(C(=O)[N-]c3ccccc3F)s2)CC1 ZINC000033273162 525249814 /nfs/dbraw/zinc/24/98/14/525249814.db2.gz BVLRPQLMRZHNPF-UHFFFAOYSA-N -1 3 439.516 4.649 50 0 IJAAHM C[C@@H](Nc1ccc(N2CCOCC2)cc1)c1nc(=O)c2c(-c3cccs3)csc2[n-]1 ZINC000012790139 525708369 /nfs/dbraw/zinc/70/83/69/525708369.db2.gz UMDTYZLJAOKVRN-CQSZACIVSA-N -1 3 438.578 4.723 50 0 IJAAHM C[C@H](c1nc(=O)c2c(-c3ccccc3)csc2[n-]1)N1CCN(Cc2cccs2)CC1 ZINC000022787798 526183619 /nfs/dbraw/zinc/18/36/19/526183619.db2.gz QRADHDUTTPGSCC-MRXNPFEDSA-N -1 3 436.606 4.592 50 0 IJAAHM O=C(Nc1ccc(Br)cc1)N1[N-]C(=O)[C@@H](c2ccccc2)[C@@H]1c1ccccc1 ZINC000000598730 555510795 /nfs/dbraw/zinc/51/07/95/555510795.db2.gz LMUQHXHWJWQXSD-PMACEKPBSA-N -1 3 436.309 4.853 50 0 in-vitro IJAAHM O=c1oc2ccccc2cc1-c1nnc([N-]c2ccccc2I)s1 ZINC000001183616 555673036 /nfs/dbraw/zinc/67/30/36/555673036.db2.gz YWPWOWBAUBELOK-UHFFFAOYSA-N -1 3 447.257 4.660 50 0 IJAAHM CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)cc(Cl)c1[O-] ZINC000002745951 555808827 /nfs/dbraw/zinc/80/88/27/555808827.db2.gz BKLQMZBFKJKPDD-GOSISDBHSA-N -1 3 430.917 4.911 50 0 IJAAHM CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000002773971 555816760 /nfs/dbraw/zinc/81/67/60/555816760.db2.gz XAZSVFVEKCQKHB-FQEVSTJZSA-N -1 3 444.915 4.548 50 0 IJAAHM CCCN(Cc1cc([N-]S(=O)(=O)c2ccccc2)ccc1N(C)C)C(=O)C(CC)CC ZINC000034921863 555932401 /nfs/dbraw/zinc/93/24/01/555932401.db2.gz VXALNBVDLDRPJT-UHFFFAOYSA-N -1 3 445.629 4.728 50 0 IJAAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@@H]2c1cccc(Br)c1 ZINC000011582351 556342318 /nfs/dbraw/zinc/34/23/18/556342318.db2.gz GNQZNWLVJIDMTL-NJDAHSKKSA-N -1 3 449.304 4.500 50 0 IJAAHM Cc1c(C(=O)Nc2nc3ccccc3s2)sc2[n-]c(Cc3ccccc3)nc(=O)c12 ZINC000028839248 556462447 /nfs/dbraw/zinc/46/24/47/556462447.db2.gz MOCHXRLFLUFZFL-UHFFFAOYSA-N -1 3 432.530 4.746 50 0 IJAAHM COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc([N-]C(=O)c4ccco4)nn32)cc1 ZINC000013127183 556475743 /nfs/dbraw/zinc/47/57/43/556475743.db2.gz TVHKAQHCZSRLDN-MOPGFXCFSA-N -1 3 449.898 4.932 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCC4CCCCC4)CC3)cc2)cc1 ZINC000033115520 556555364 /nfs/dbraw/zinc/55/53/64/556555364.db2.gz WHGSLDWEJXTIJA-UHFFFAOYSA-N -1 3 426.582 4.524 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NC4CCC(C)CC4)CC3)cc2)cc1C ZINC000033274671 556558753 /nfs/dbraw/zinc/55/87/53/556558753.db2.gz CJSZLNGACWOXHD-UHFFFAOYSA-N -1 3 440.609 4.831 50 0 IJAAHM Cc1nc(N2CCC(C)CC2)ncc1-c1cc(=O)[n-]c(Nc2cccc(C(F)(F)F)c2)n1 ZINC000039383678 556628518 /nfs/dbraw/zinc/62/85/18/556628518.db2.gz DJDAEUKWYPPOSK-UHFFFAOYSA-N -1 3 444.461 4.534 50 0 IJAAHM Cc1ccc(C[N-]S(=O)(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)no3)sc2C)o1 ZINC000046141340 556692700 /nfs/dbraw/zinc/69/27/00/556692700.db2.gz OFVQKTIOXMRGPR-UHFFFAOYSA-N -1 3 449.941 4.807 50 0 IJAAHM CCCCOc1ccc(S(=O)(=O)[N-]c2cccc(-c3ccc(OCC)nn3)c2)cc1 ZINC000017271048 557048874 /nfs/dbraw/zinc/04/88/74/557048874.db2.gz JKBPOUORQFAJLU-UHFFFAOYSA-N -1 3 427.526 4.522 50 0 IJAAHM Cc1nc(Nc2ccc([N-]S(=O)(=O)c3ccccc3Cl)cc2)cc(N2CCCC2)n1 ZINC000033318483 557100089 /nfs/dbraw/zinc/10/00/89/557100089.db2.gz WETMRLSDBSIPBP-UHFFFAOYSA-N -1 3 443.960 4.583 50 0 IJAAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2cccc(COc3ccc4ccccc4c3)c2)N1 ZINC000000652600 557129409 /nfs/dbraw/zinc/12/94/09/557129409.db2.gz SVJPEGLCJVRWLW-QFIPXVFZSA-N -1 3 428.410 4.892 50 0 IJAAHM CCCN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)c1ccc(COc2ccc(C)cc2)o1 ZINC000024839059 557172943 /nfs/dbraw/zinc/17/29/43/557172943.db2.gz NPTIVVUFSPINMP-UHFFFAOYSA-N -1 3 437.521 4.517 50 0 IJAAHM O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[n-]1)C(F)(F)F ZINC000018054950 557234019 /nfs/dbraw/zinc/23/40/19/557234019.db2.gz VGSSUGVTWKIAMW-UHFFFAOYSA-N -1 3 439.362 4.701 50 0 IJAAHM Cc1cc([O-])c(-c2n[nH]c3c2[C@H](c2cccc(O)c2)N(Cc2cccnc2)C3=O)cc1Cl ZINC000018190305 557246426 /nfs/dbraw/zinc/24/64/26/557246426.db2.gz JINUOYVBKLCCIQ-QHCPKHFHSA-N -1 3 446.894 4.590 50 0 IJAAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c1 ZINC000101096890 557254516 /nfs/dbraw/zinc/25/45/16/557254516.db2.gz 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O=C(COCc1cc(-c2ccc(F)cc2)on1)[N-]c1cc(-c2ccccc2Cl)no1 ZINC000021868286 526937992 /nfs/dbraw/zinc/93/79/92/526937992.db2.gz VOOSMKCTOOVKDS-UHFFFAOYSA-N -1 3 427.819 4.944 50 0 IJAAHM O=C(CSCc1nc(=O)c2c(-c3cccs3)csc2[n-]1)NCCC1=CCCCC1 ZINC000012777183 527030854 /nfs/dbraw/zinc/03/08/54/527030854.db2.gz MAKKATFPCUCREZ-UHFFFAOYSA-N -1 3 445.635 4.953 50 0 IJAAHM O=S(=O)(/C=C/c1ccccc1)Nc1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000012536237 527158275 /nfs/dbraw/zinc/15/82/75/527158275.db2.gz CXRDYMYFOICHDT-BUHFOSPRSA-N -1 3 448.953 4.553 50 0 IJAAHM O=C(Nc1nc2ccc(Cl)cc2s1)c1cc(=O)c(OCc2ccc(F)cc2)c[n-]1 ZINC000012169120 527513681 /nfs/dbraw/zinc/51/36/81/527513681.db2.gz KXHJPCUWNUQIFF-UHFFFAOYSA-N -1 3 429.860 4.608 50 0 IJAAHM COc1ccccc1C(=O)NC(=S)Nc1ccc([O-])c(-c2nc3ccccc3s2)c1 ZINC000000669827 555530214 /nfs/dbraw/zinc/53/02/14/555530214.db2.gz DOTLXTWSJSVKTD-UHFFFAOYSA-N -1 3 435.530 4.804 50 0 IJAAHM COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3c(C)cc(C)cc3C)cc2)cc1 ZINC000000673809 555532445 /nfs/dbraw/zinc/53/24/45/555532445.db2.gz QPHVNNAMVSNVNO-UHFFFAOYSA-N -1 3 438.549 4.602 50 0 IJAAHM Cc1cc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccccc3C)cc2)c(C)c1 ZINC000000673802 555532527 /nfs/dbraw/zinc/53/25/27/555532527.db2.gz QCKWUYBHJMPNCS-UHFFFAOYSA-N -1 3 438.549 4.739 50 0 IJAAHM COC(=O)c1c(-c2ccc(OC)cc2)csc1[N-]C(=O)c1ccc(Br)o1 ZINC000000676360 555534594 /nfs/dbraw/zinc/53/45/94/555534594.db2.gz QDKXDJJDKVWUHQ-UHFFFAOYSA-N -1 3 436.283 4.818 50 0 IJAAHM CCCSc1nnc2c(n1)O[C@H](c1cc(Cl)c([O-])c(OC)c1)Nc1ccccc1-2 ZINC000002085597 555739808 /nfs/dbraw/zinc/73/98/08/555739808.db2.gz SWMUSYWEOLQXRR-GOSISDBHSA-N -1 3 430.917 4.911 50 0 IJAAHM COc1ccccc1NC(=N)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[n-]1 ZINC000009009720 556240535 /nfs/dbraw/zinc/24/05/35/556240535.db2.gz RAGSFLFWRDMTQY-UHFFFAOYSA-N -1 3 438.538 4.552 50 0 aggregator IJAAHM CC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)c1 ZINC000013936255 556336306 /nfs/dbraw/zinc/33/63/06/556336306.db2.gz HOFKHGFWLDSBOJ-UHFFFAOYSA-N -1 3 439.562 4.807 50 0 IJAAHM CCOC(=O)c1ccc(-c2ccc(/C=C3/[N-]C(=O)N(c4cccc(Cl)c4)C3=O)o2)cc1 ZINC000013943736 556341062 /nfs/dbraw/zinc/34/10/62/556341062.db2.gz LBIHWEODLQDWSX-CPNJWEJPSA-N -1 3 436.851 4.874 50 0 IJAAHM CC[C@@H](C)NC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(CC(C)C)cc3)cc2)CC1 ZINC000033274545 556558428 /nfs/dbraw/zinc/55/84/28/556558428.db2.gz VODOOMZEROIZRJ-GOSISDBHSA-N -1 3 428.598 4.632 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NC4CCC(C)CC4)CC3)cc2)c(C)c1 ZINC000033274670 556558656 /nfs/dbraw/zinc/55/86/56/556558656.db2.gz JORRWCXHNHKWBO-UHFFFAOYSA-N -1 3 440.609 4.831 50 0 IJAAHM CC(=O)CC[C@H]1C(=O)c2c([O-])cc(O[C@@H](C)CCCc3ccccc3)cc2N(C=O)[C@@H]1C ZINC000039335233 556627612 /nfs/dbraw/zinc/62/76/12/556627612.db2.gz RJCHLQZXSWIIAI-NNMXDRDESA-N -1 3 437.536 4.715 50 0 IJAAHM CCCN(Cc1nnc(-c2ccco2)o1)Cc1nc(=O)c2cc(-c3ccccc3)sc2[n-]1 ZINC000019536610 556794163 /nfs/dbraw/zinc/79/41/63/556794163.db2.gz KSKXPANDGRCXPQ-UHFFFAOYSA-N -1 3 447.520 4.707 50 0 IJAAHM CCOc1ccc(CN(Cc2cc(=O)n3[n-]c(-c4ccccc4)cc3n2)CC(C)C)cc1 ZINC000033126307 556867055 /nfs/dbraw/zinc/86/70/55/556867055.db2.gz QSSRZWSGOOBPOU-UHFFFAOYSA-N -1 3 430.552 4.747 50 0 IJAAHM Cc1nc2sc([C@H](c3ccc(Br)cc3)N3C[C@@H](C)C[C@H](C)C3)c([O-])n2n1 ZINC000023157029 557029768 /nfs/dbraw/zinc/02/97/68/557029768.db2.gz BFGPWIUEHZHZRY-MKBNYLNASA-N -1 3 435.391 4.635 50 0 IJAAHM Cc1nc2sc([C@H](c3ccc(F)cc3)N3CCC(Cc4ccccc4)CC3)c([O-])n2n1 ZINC000023157484 557030488 /nfs/dbraw/zinc/03/04/88/557030488.db2.gz HCLNNFZJHPFTKT-NRFANRHFSA-N -1 3 436.556 4.988 50 0 IJAAHM Cc1sc2[n-]c(-c3cnn4c3nccc4C(F)(F)F)nc(=O)c2c1-c1ccc(C)cc1 ZINC000048274165 557051524 /nfs/dbraw/zinc/05/15/24/557051524.db2.gz COARMKIDYMKUKA-UHFFFAOYSA-N -1 3 441.438 4.997 50 0 IJAAHM O=S(=O)([N-]c1ccc(Br)cc1Cl)c1ccc(Br)c(F)c1 ZINC000095067898 557156059 /nfs/dbraw/zinc/15/60/59/557156059.db2.gz RAXULYBVWVTITR-UHFFFAOYSA-N -1 3 443.519 4.805 50 0 IJAAHM CCOC(=O)c1c(C)c(C(C)=O)sc1[N-]C(=O)c1cc(-c2ccc(C)c(C)c2)on1 ZINC000027663790 557269982 /nfs/dbraw/zinc/26/99/82/557269982.db2.gz GRLRDFPTDWMKMG-UHFFFAOYSA-N -1 3 426.494 4.960 50 0 IJAAHM Cc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3Cl)c2)cn1 ZINC000032904769 557317043 /nfs/dbraw/zinc/31/70/43/557317043.db2.gz LUYXILNJWXSUSG-UHFFFAOYSA-N -1 3 436.320 4.750 50 0 IJAAHM C[C@@H]1c2cc(S(=O)(=O)[N-]c3cc(C(F)(F)F)ccc3Cl)cc3c2N(CCC3)C1=O ZINC000102655040 557361600 /nfs/dbraw/zinc/36/16/00/557361600.db2.gz YVGNZLRLTDYINE-SNVBAGLBSA-N -1 3 444.862 4.556 50 0 IJAAHM C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000023507676 557364512 /nfs/dbraw/zinc/36/45/12/557364512.db2.gz RZVJPGOLEMTDMI-AWEZNQCLSA-N -1 3 448.466 4.738 50 0 IJAAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C([O-])=C3ON2c2ccccc2)c1 ZINC000102707319 557367312 /nfs/dbraw/zinc/36/73/12/557367312.db2.gz UXQUZXKOZPXCFG-DNVJHFABSA-N -1 3 448.906 4.708 50 0 IJAAHM Cc1ccc([C@@H]2[C@H]3C(=O)N(c4c(C)cc(C)cc4C)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102720209 557375956 /nfs/dbraw/zinc/37/59/56/557375956.db2.gz PRWRJGNDJHHWEO-QLBJFCOMSA-N -1 3 426.516 4.971 50 0 IJAAHM COc1cccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)c1OC ZINC000102835094 557394333 /nfs/dbraw/zinc/39/43/33/557394333.db2.gz OLDGUXXTAJSRNM-RNODOKPDSA-N -1 3 436.443 4.855 50 0 IJAAHM CCOC(=O)C(=C([O-])CSc1ncc(-c2ccccc2)n1C1CC1)c1nc(C)cs1 ZINC000103035076 557416320 /nfs/dbraw/zinc/41/63/20/557416320.db2.gz MDROEQAFHRMYKC-IBGZPJMESA-N -1 3 441.578 4.658 50 0 IJAAHM Cc1[nH]c2ccccc2c1[C@@H]1[C@@H]2C(=O)N(c3ccc(C)cc3)C([O-])=C2ON1c1ccccc1 ZINC000226828112 557809689 /nfs/dbraw/zinc/80/96/89/557809689.db2.gz IMAMIZIOEHBMBJ-ISJGIBHGSA-N -1 3 437.499 4.836 50 0 IJAAHM CCOc1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000001422287 562921773 /nfs/dbraw/zinc/92/17/73/562921773.db2.gz QDZROIKYSULIQJ-VWLOTQADSA-N -1 3 441.487 4.939 50 0 IJAAHM CCOc1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000001422287 562921774 /nfs/dbraw/zinc/92/17/74/562921774.db2.gz QDZROIKYSULIQJ-VWLOTQADSA-N -1 3 441.487 4.939 50 0 IJAAHM O=c1c2c[n-]nc2nc(SCc2cccc(Br)c2)n1-c1ccc(Cl)cc1 ZINC000008583187 562949761 /nfs/dbraw/zinc/94/97/61/562949761.db2.gz VZJMJRVXQWCYEX-UHFFFAOYSA-N -1 3 447.745 4.817 50 0 IJAAHM O=c1c2cn[n-]c2nc(SCc2cccc(Br)c2)n1-c1ccc(Cl)cc1 ZINC000008583187 562949762 /nfs/dbraw/zinc/94/97/62/562949762.db2.gz VZJMJRVXQWCYEX-UHFFFAOYSA-N -1 3 447.745 4.817 50 0 IJAAHM COc1cc(Cl)c([N-]S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c(OC)c1 ZINC000008608535 562957507 /nfs/dbraw/zinc/95/75/07/562957507.db2.gz PJAQQCBPKJDALF-UHFFFAOYSA-N -1 3 434.901 4.690 50 0 IJAAHM CCOC(=O)c1c([N-]C(=O)c2nc(SCC)ncc2Cl)sc2c1CCCC2 ZINC000008614296 562959654 /nfs/dbraw/zinc/95/96/54/562959654.db2.gz KEPBJAAYVOVNDW-UHFFFAOYSA-N -1 3 425.963 4.611 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(N4CCCC4)nc(C)n3)cc2)c(C)c1 ZINC000015671334 568803063 /nfs/dbraw/zinc/80/30/63/568803063.db2.gz AXWYAYBJUVYXIG-UHFFFAOYSA-N -1 3 437.569 4.546 50 0 IJAAHM Cc1c(Cl)cccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(F)cc1 ZINC000137798435 568909272 /nfs/dbraw/zinc/90/92/72/568909272.db2.gz UZHWSKWLWRXIMO-FDFHNCONSA-N -1 3 436.870 4.839 50 0 IJAAHM O=S(=O)([N-]Cc1cccc(Br)c1)c1ccc(-c2cnc(C3CC3)o2)s1 ZINC000065004210 569087015 /nfs/dbraw/zinc/08/70/15/569087015.db2.gz ARTTXLFLXBPSGH-UHFFFAOYSA-N -1 3 439.356 4.522 50 0 IJAAHM CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)[N-]c2ccc(CC)cc2)c1 ZINC000065116280 569107284 /nfs/dbraw/zinc/10/72/84/569107284.db2.gz HCLQQLKLZZTBRR-UHFFFAOYSA-N -1 3 427.526 4.534 50 0 IJAAHM CC(C)Cn1cc(CC[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c2cccnc21 ZINC000065163361 569112448 /nfs/dbraw/zinc/11/24/48/569112448.db2.gz OPOGKGICXHRRFJ-UHFFFAOYSA-N -1 3 426.369 4.520 50 0 IJAAHM CCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1[O-])C[C@@H](c1ccc(F)cc1)N2 ZINC000065298527 569131981 /nfs/dbraw/zinc/13/19/81/569131981.db2.gz VHFWVCTWJHHXPX-IBGZPJMESA-N -1 3 445.922 4.657 50 0 biogenic IJAAHM CCC[C@H]1CCc2c(sc([N-]C(=O)c3c(F)c(F)c(F)c(F)c3F)c2C(N)=O)C1 ZINC000013322549 569154992 /nfs/dbraw/zinc/15/49/92/569154992.db2.gz WETYXUACUBQISL-ZETCQYMHSA-N -1 3 432.414 4.700 50 0 IJAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c(C)c1 ZINC000017025994 569171138 /nfs/dbraw/zinc/17/11/38/569171138.db2.gz WEQUKQOUJZIUCG-UHFFFAOYSA-N -1 3 437.569 4.546 50 0 IJAAHM CC1(C)C[C@H](n2[n-]c(=O)c3c2NC(=O)CS[C@H]3c2ccc(Cl)cc2Cl)CCO1 ZINC000002235472 569212081 /nfs/dbraw/zinc/21/20/81/569212081.db2.gz TYGWRLZAQLXBAN-BZNIZROVSA-N -1 3 442.368 4.800 50 0 IJAAHM Cc1cccc(-c2nc3ccccc3c(=O)n2[N-]C(=O)c2ccccc2Br)c1 ZINC000027527505 569263254 /nfs/dbraw/zinc/26/32/54/569263254.db2.gz BBPPIMRWVCXLEC-UHFFFAOYSA-N -1 3 434.293 4.518 50 0 IJAAHM O=C([O-])c1cccc2c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c[nH]c21 ZINC000019313163 569318001 /nfs/dbraw/zinc/31/80/01/569318001.db2.gz RLEQWCPSRFQKGF-UHFFFAOYSA-N -1 3 425.532 4.773 50 0 biogenic IJAAHM CCN1C(=O)c2cccc3cc(S(=O)(=O)[N-]c4cc(Cl)ccc4Cl)cc(c32)C1=O ZINC000019943958 569332118 /nfs/dbraw/zinc/33/21/18/569332118.db2.gz HIOPMIFZOSTXKG-UHFFFAOYSA-N -1 3 449.315 4.563 50 0 IJAAHM O=S(=O)([N-]c1ccc(-c2nc(C3CC3)no2)cc1Cl)c1ccc(F)c2ncccc12 ZINC000096005697 569379337 /nfs/dbraw/zinc/37/93/37/569379337.db2.gz JNVYZAGWTNQBOV-UHFFFAOYSA-N -1 3 444.875 4.756 50 0 IJAAHM Cc1nc(-c2ccccc2C)sc1C[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000096096725 569381343 /nfs/dbraw/zinc/38/13/43/569381343.db2.gz GZIKXBUKCDCISB-UHFFFAOYSA-N -1 3 426.485 4.924 50 0 IJAAHM COC(=O)c1ccc(CSc2nnc([N-]C(=O)c3ccc(F)cc3Cl)s2)cc1 ZINC000002656684 569415479 /nfs/dbraw/zinc/41/54/79/569415479.db2.gz FOLLSKFZXNLRTR-UHFFFAOYSA-N -1 3 437.905 4.662 50 0 IJAAHM O=S(=O)([N-]c1ccccc1Cl)c1cc(Br)ccc1Br ZINC000003342003 569446941 /nfs/dbraw/zinc/44/69/41/569446941.db2.gz LFRVEBWQSBAKOI-UHFFFAOYSA-N -1 3 425.529 4.666 50 0 IJAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCC(=O)N3CCC(C)C)cc1C ZINC000008840961 569478426 /nfs/dbraw/zinc/47/84/26/569478426.db2.gz KTIGDSCAAVAAAE-UHFFFAOYSA-N -1 3 430.570 4.520 50 0 IJAAHM CCN1c2ccccc2Oc2ccc([N-]S(=O)(=O)c3ccc(OC)c(C)c3)cc2C1=O ZINC000008961118 569490929 /nfs/dbraw/zinc/49/09/29/569490929.db2.gz XJDSRRFJCHHIST-UHFFFAOYSA-N -1 3 438.505 4.577 50 0 IJAAHM Cc1ccc(-c2nc([N-]C(=O)c3csc(COc4ccc(Cl)cc4)n3)n[nH]2)s1 ZINC000040158559 569494557 /nfs/dbraw/zinc/49/45/57/569494557.db2.gz OHYYUCAGXTVZQY-UHFFFAOYSA-N -1 3 431.930 4.783 50 0 IJAAHM CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-][C@@H]3CCC[C@@H](C)[C@H]3C)c2)cc1 ZINC000245342988 569504337 /nfs/dbraw/zinc/50/43/37/569504337.db2.gz AWJCTTYJUCZIFN-WHSLLNHNSA-N -1 3 448.560 4.580 50 0 IJAAHM COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)n3nc([N-]C(=O)c4ccco4)nc3N2)cc1 ZINC000009291859 569519871 /nfs/dbraw/zinc/51/98/71/569519871.db2.gz FDYFVRRXFIMSNS-RTBURBONSA-N -1 3 449.898 4.932 50 0 IJAAHM Cc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)c(C)c1 ZINC000009349141 569524678 /nfs/dbraw/zinc/52/46/78/569524678.db2.gz ODGZAUZXJGFEFY-UHFFFAOYSA-N -1 3 437.565 4.731 50 0 IJAAHM CCc1ccc(-n2c(=O)c3cn[n-]c3nc2SCc2cccc(Br)c2)cc1 ZINC000009503934 569541761 /nfs/dbraw/zinc/54/17/61/569541761.db2.gz QFNPJOHPTWKCEE-UHFFFAOYSA-N -1 3 441.354 4.726 50 0 IJAAHM CCc1ccc(-n2c(=O)c3c[n-]nc3nc2SCc2cccc(Br)c2)cc1 ZINC000009503934 569541762 /nfs/dbraw/zinc/54/17/62/569541762.db2.gz QFNPJOHPTWKCEE-UHFFFAOYSA-N -1 3 441.354 4.726 50 0 IJAAHM O=C([O-])c1c(CNCc2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccc(F)cc1 ZINC000009531317 569545137 /nfs/dbraw/zinc/54/51/37/569545137.db2.gz GMZDBFYBPYLGSD-UHFFFAOYSA-N -1 3 432.451 4.545 50 0 IJAAHM Cc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(N(C)C)cc3)ccc2C)c(C)c1 ZINC000009642710 569555860 /nfs/dbraw/zinc/55/58/60/569555860.db2.gz DEOJUVZPGAGSAP-UHFFFAOYSA-N -1 3 437.565 4.731 50 0 IJAAHM CC(C)(C)c1cc(NC(=O)CSc2n[n-]c(-c3cccs3)n2)n(-c2ccccc2)n1 ZINC000009872260 569572452 /nfs/dbraw/zinc/57/24/52/569572452.db2.gz SHIJZJLBZKPTNK-UHFFFAOYSA-N -1 3 438.582 4.747 50 0 IJAAHM CCOC(=O)c1ccc2nc([N-]C(=O)c3cc(-c4ccc(OCC)cc4)on3)sc2c1 ZINC000010232774 569579364 /nfs/dbraw/zinc/57/93/64/569579364.db2.gz IFKGANMLGZZENN-UHFFFAOYSA-N -1 3 437.477 4.779 50 0 IJAAHM CC(C)(C)c1ccc(C(=O)[N-]C(=O)CCSc2nnc(C3CC3)n2-c2ccccc2)cc1 ZINC000012755610 519016425 /nfs/dbraw/zinc/01/64/25/519016425.db2.gz UZLMDHWSLWQJLN-UHFFFAOYSA-N -1 3 448.592 4.881 50 0 IJAAHM Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2n[n-]c(-c3cccs3)n2)c1 ZINC000012620146 524661850 /nfs/dbraw/zinc/66/18/50/524661850.db2.gz QYJZLQLZVKDOEH-UHFFFAOYSA-N -1 3 449.561 4.825 50 0 IJAAHM Cc1ccc(-c2csc3[n-]c(CNc4cccc(N5CCCC5=O)c4)nc(=O)c23)s1 ZINC000012798121 525786079 /nfs/dbraw/zinc/78/60/79/525786079.db2.gz CVOOPRFWYJQRDG-UHFFFAOYSA-N -1 3 436.562 4.760 50 0 IJAAHM CSc1nncn1-c1cccc([N-]S(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)c1 ZINC000012525959 526229815 /nfs/dbraw/zinc/22/98/15/526229815.db2.gz DMHCSDWWMIBQGS-UHFFFAOYSA-N -1 3 430.599 4.704 50 0 IJAAHM O=S(=O)([N-][C@@H](c1nnc(-c2ccccc2)o1)c1ccccc1Cl)c1cccs1 ZINC000021038208 527236177 /nfs/dbraw/zinc/23/61/77/527236177.db2.gz LUPWNCLXJXOOHR-QGZVFWFLSA-N -1 3 431.926 4.519 50 0 IJAAHM O=C([O-])[C@@H](c1c2ccccc2[nH]c1-c1ccccc1)N1CCN(Cc2ccccc2)CC1 ZINC000020676241 527656985 /nfs/dbraw/zinc/65/69/85/527656985.db2.gz WLZZSNUSSFDBDD-AREMUKBSSA-N -1 3 425.532 4.778 50 0 IJAAHM Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3c(C)cc(C)cc3C)cc2)c1 ZINC000000673798 555532619 /nfs/dbraw/zinc/53/26/19/555532619.db2.gz HNTVRGDHPVJQOH-UHFFFAOYSA-N -1 3 438.549 4.739 50 0 IJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)c(C)c1 ZINC000002850311 555839013 /nfs/dbraw/zinc/83/90/13/555839013.db2.gz DJVOYIHDOIAWDB-UHFFFAOYSA-N -1 3 449.326 4.712 50 0 IJAAHM CC(=O)c1cccc(NC(=S)Nc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000002857742 555842772 /nfs/dbraw/zinc/84/27/72/555842772.db2.gz STOWQOLJLMAGQY-UHFFFAOYSA-N -1 3 439.562 4.807 50 0 IJAAHM CC(=O)Cc1nsc([N-]C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)n1 ZINC000002874537 555851371 /nfs/dbraw/zinc/85/13/71/555851371.db2.gz KRERKQFYBYIUKO-UHFFFAOYSA-N -1 3 429.807 4.854 50 0 IJAAHM COc1ccc([C@H]2CC(=O)Nc3ccc4ccccc4c32)c(I)c1[O-] ZINC000002882842 555856321 /nfs/dbraw/zinc/85/63/21/555856321.db2.gz NFDBSFYCIWIRHQ-CQSZACIVSA-N -1 3 445.256 4.633 50 0 IJAAHM COc1cc([C@H]2c3c(-c4ccc(C)cc4)n[n-]c3C(=O)N2c2ccc(F)cc2)ccc1O ZINC000008590021 556188590 /nfs/dbraw/zinc/18/85/90/556188590.db2.gz QZINTYDNAUQPGJ-DEOSSOPVSA-N -1 3 429.451 4.988 50 0 IJAAHM COc1cc([C@H]2c3c(n[n-]c3-c3ccc(C)cc3)C(=O)N2c2ccc(F)cc2)ccc1O ZINC000008590021 556188593 /nfs/dbraw/zinc/18/85/93/556188593.db2.gz QZINTYDNAUQPGJ-DEOSSOPVSA-N -1 3 429.451 4.988 50 0 IJAAHM COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)n3nc([N-]C(=O)c4ccco4)nc3N2)cc1 ZINC000013810910 556312312 /nfs/dbraw/zinc/31/23/12/556312312.db2.gz FDYFVRRXFIMSNS-OALUTQOASA-N -1 3 449.898 4.932 50 0 IJAAHM COc1ccc(C)cc1NC(=S)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000013936250 556336043 /nfs/dbraw/zinc/33/60/43/556336043.db2.gz LKKOXGZGJRTWRJ-UHFFFAOYSA-N -1 3 441.578 4.922 50 0 IJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)Nc3cc(C)ccc3C)cc2)cc1 ZINC000013936390 556336252 /nfs/dbraw/zinc/33/62/52/556336252.db2.gz KWJYWMKPCQINJG-UHFFFAOYSA-N -1 3 441.578 4.922 50 0 IJAAHM O=S(=O)([N-]c1ccccc1Cl)c1ccc2nc(SC[C@H]3CCCCO3)oc2c1 ZINC000029904091 556486316 /nfs/dbraw/zinc/48/63/16/556486316.db2.gz DBLNQDYLNZQIEX-CYBMUJFWSA-N -1 3 438.958 4.943 50 0 IJAAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C([O-])=C3ON2c2ccccc2)c1 ZINC000013658991 556546600 /nfs/dbraw/zinc/54/66/00/556546600.db2.gz UXQUZXKOZPXCFG-ZRBLBEILSA-N -1 3 448.906 4.708 50 0 IJAAHM Cc1cc([N-]S(=O)(=O)Cc2ccccc2)cc2sc(NC(=O)c3ccccc3)nc21 ZINC000033007824 556656846 /nfs/dbraw/zinc/65/68/46/556656846.db2.gz IXQNRWMLPBPFRQ-UHFFFAOYSA-N -1 3 437.546 4.799 50 0 IJAAHM O=c1nc(CNc2ccc(Cl)cc2)[n-]c2sc3c(c21)CCN(Cc1ccccc1)C3 ZINC000019926504 556944963 /nfs/dbraw/zinc/94/49/63/556944963.db2.gz MYANNGOENYPEGW-UHFFFAOYSA-N -1 3 436.968 4.808 50 0 IJAAHM Cc1ccc(S(=O)(=O)Cc2nc(=O)c3c(-c4ccc(Cl)cc4)csc3[n-]2)cc1 ZINC000019926616 556944999 /nfs/dbraw/zinc/94/49/99/556944999.db2.gz 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IJAAHM Cc1oc(-c2ccccc2C)nc1CSc1nc2c(nc[n-]c2=O)n1-c1ccc(C)cc1 ZINC000012462147 526741663 /nfs/dbraw/zinc/74/16/63/526741663.db2.gz LXEWYMPPPMUOJG-UHFFFAOYSA-N -1 3 443.532 4.981 50 0 biogenic,in-vitro IJAAHM Cc1nc2sc([C@H](c3cccc(Br)c3)N3C[C@H](C)C[C@@H](C)C3)c([O-])n2n1 ZINC000022626444 527206708 /nfs/dbraw/zinc/20/67/08/527206708.db2.gz WYPPPDHNUJGYLT-HSMVNMDESA-N -1 3 435.391 4.635 50 0 IJAAHM Cc1nc2sc([C@H](c3cccc(Br)c3)N3C[C@@H](C)C[C@H](C)C3)c([O-])n2n1 ZINC000022626456 527207225 /nfs/dbraw/zinc/20/72/25/527207225.db2.gz WYPPPDHNUJGYLT-MKBNYLNASA-N -1 3 435.391 4.635 50 0 IJAAHM C[C@H](NC(=O)CSc1nnc(-c2ccccc2[O-])n1-c1ccccc1)c1ccccc1 ZINC000001063108 555616967 /nfs/dbraw/zinc/61/69/67/555616967.db2.gz BWLXZVAGDLAKBY-KRWDZBQOSA-N -1 3 430.533 4.609 50 0 IJAAHM COc1ccc(Cl)cc1C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001113788 555633264 /nfs/dbraw/zinc/63/32/64/555633264.db2.gz PYWIXGIPEKTBAV-UHFFFAOYSA-N -1 3 430.913 4.710 50 0 IJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)COc3c(C)cccc3C)cc2)c(C)c1 ZINC000001120150 555637235 /nfs/dbraw/zinc/63/72/35/555637235.db2.gz HMZLKQXOYLQPPE-UHFFFAOYSA-N -1 3 438.549 4.739 50 0 IJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3ccc(C)cc3)cc2)cc1 ZINC000001146682 555653843 /nfs/dbraw/zinc/65/38/43/555653843.db2.gz AAXQCNJZTZXIBN-UHFFFAOYSA-N -1 3 442.562 4.535 50 0 IJAAHM CCOC(=O)[C@@]([N-]c1ccc(Cl)cc1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F ZINC000003138670 555891487 /nfs/dbraw/zinc/89/14/87/555891487.db2.gz OTZHEGSEMXJUIX-QGZVFWFLSA-N -1 3 435.229 4.657 50 0 IJAAHM Cc1[nH]nc(-c2ccc(OCC(=O)N(C)Cc3ccccc3)cc2[O-])c1Oc1ccccc1 ZINC000013689351 556278738 /nfs/dbraw/zinc/27/87/38/556278738.db2.gz QWQURQGGXZGIDQ-UHFFFAOYSA-N -1 3 443.503 4.920 50 0 IJAAHM Cc1[nH]nc(-c2ccc(OCC(=O)Nc3ccc(O)cc3C)cc2[O-])c1-c1ccccc1 ZINC000013722348 556290899 /nfs/dbraw/zinc/29/08/99/556290899.db2.gz AEOATSWANVTVHF-UHFFFAOYSA-N -1 3 429.476 4.789 50 0 IJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)Nc3cccc(C)c3)cc2)cc1 ZINC000013936360 556336234 /nfs/dbraw/zinc/33/62/34/556336234.db2.gz NIJJUBWKWIIZQD-UHFFFAOYSA-N -1 3 427.551 4.613 50 0 IJAAHM Cc1sc2[n-]c(CNc3ccc4c(c3)NC(=O)[C@H](C)O4)nc(=O)c2c1-c1ccc(C)cc1 ZINC000032814876 556400637 /nfs/dbraw/zinc/40/06/37/556400637.db2.gz BSJBEAJVNVQHDU-ZDUSSCGKSA-N -1 3 446.532 4.600 50 0 IJAAHM C[C@H](Sc1nnc2n1CCCCC2)c1nc(=O)c2c(-c3cccs3)csc2[n-]1 ZINC000013120789 556472944 /nfs/dbraw/zinc/47/29/44/556472944.db2.gz YPDFIGQBRXPSJL-NSHDSACASA-N -1 3 429.596 4.884 50 0 IJAAHM COc1ccc([N-]S(=O)(=O)c2ccc(Oc3ncnc4sc(C)c(C)c43)cc2)cc1 ZINC000015210716 556511409 /nfs/dbraw/zinc/51/14/09/556511409.db2.gz OAOUBFQKMNAUQH-UHFFFAOYSA-N -1 3 441.534 4.910 50 0 IJAAHM O=S(=O)([N-]c1cc(-n2nnnc2C2CC2)ccc1F)c1ccc(C2CCCCC2)cc1 ZINC000072301054 556524142 /nfs/dbraw/zinc/52/41/42/556524142.db2.gz JFULBVCKPGBJSH-UHFFFAOYSA-N -1 3 441.532 4.527 50 0 IJAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NC4CCCCCC4)CC3)cc2)cc1 ZINC000033115396 556555015 /nfs/dbraw/zinc/55/50/15/556555015.db2.gz PQDBHXLGPZCZGU-UHFFFAOYSA-N -1 3 440.609 4.920 50 0 IJAAHM CCCCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(CC(C)C)cc3)cc2)CC1 ZINC000033274833 556559379 /nfs/dbraw/zinc/55/93/79/556559379.db2.gz RJMOAQKNAMWILU-UHFFFAOYSA-N -1 3 428.598 4.634 50 0 IJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000017823668 556679670 /nfs/dbraw/zinc/67/96/70/556679670.db2.gz ZTJMXKJXJKCFMB-ZLNRFVROSA-N -1 3 448.906 4.708 50 0 IJAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(-n3ccnc3C(C)C)cc2)c2c1CCCC2 ZINC000072242365 556901730 /nfs/dbraw/zinc/90/17/30/556901730.db2.gz YFNGSKWIQRIJGI-UHFFFAOYSA-N -1 3 425.554 4.684 50 0 IJAAHM O=C(CSc1ccc(Cl)cc1)Nc1cccc(Oc2ccc3c(c2)C(=O)[N-]C3=O)c1 ZINC000020103041 556980724 /nfs/dbraw/zinc/98/07/24/556980724.db2.gz CGLFIVLYGAOLJS-UHFFFAOYSA-N -1 3 438.892 4.747 50 0 IJAAHM Cc1nn(-c2ccc(F)cc2F)c2c1C(=C([O-])c1ccc(Br)cc1)CC(=O)N2 ZINC000046057127 557028713 /nfs/dbraw/zinc/02/87/13/557028713.db2.gz AVDYHTOCISYWBR-AWEZNQCLSA-N -1 3 446.251 4.530 50 0 IJAAHM Cc1nn(-c2ccc(C)cc2C)c2c1C(=C([O-])c1ccc(Br)cc1)CC(=O)N2 ZINC000046056898 557028806 /nfs/dbraw/zinc/02/88/06/557028806.db2.gz GLZSFUALYMFNCN-QGZVFWFLSA-N -1 3 438.325 4.869 50 0 IJAAHM Cc1nc2sc([C@H](c3cccc(F)c3)N3CCC(Cc4ccccc4)CC3)c([O-])n2n1 ZINC000023157364 557030576 /nfs/dbraw/zinc/03/05/76/557030576.db2.gz CQUGXLRUFZDQCO-NRFANRHFSA-N -1 3 436.556 4.988 50 0 IJAAHM Cc1ccc(NC(=O)N2CCC(c3nnc(C(=O)[N-]c4ccccc4F)s3)CC2)cc1 ZINC000033273137 557051148 /nfs/dbraw/zinc/05/11/48/557051148.db2.gz CWSTZXQJARXVMB-UHFFFAOYSA-N -1 3 439.516 4.649 50 0 IJAAHM CCC(=O)Nc1c(C)noc1/C=C\c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2F)cc1 ZINC000033297874 557073515 /nfs/dbraw/zinc/07/35/15/557073515.db2.gz ZPNKTRRHFHZURR-WDZFZDKYSA-N -1 3 447.463 4.581 50 0 IJAAHM CCc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(Cl)cc2)cc1 ZINC000102719177 557375231 /nfs/dbraw/zinc/37/52/31/557375231.db2.gz KRQORUMZGUNJPE-DNVJHFABSA-N -1 3 432.907 4.954 50 0 IJAAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cccc(OC)c3OC)C2)cc1 ZINC000102738891 557380307 /nfs/dbraw/zinc/38/03/07/557380307.db2.gz GKMTWSNGBRALMJ-SPLOXXLWSA-N -1 3 448.479 4.724 50 0 IJAAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C)cc2C)cc1 ZINC000102766432 557381274 /nfs/dbraw/zinc/38/12/74/557381274.db2.gz ILHSREBFKREXTF-DSNGMDLFSA-N -1 3 442.515 4.753 50 0 IJAAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)ccc3OC)C2)cc1 ZINC000102753066 557383420 /nfs/dbraw/zinc/38/34/20/557383420.db2.gz OPKCENXLSILZCK-RCDICMHDSA-N -1 3 448.479 4.724 50 0 IJAAHM CCCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2)cc1 ZINC000102758935 557384285 /nfs/dbraw/zinc/38/42/85/557384285.db2.gz GHKRNQYQZXZPOV-DSNGMDLFSA-N -1 3 442.515 4.917 50 0 IJAAHM COc1cc(OC)c([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccccc4)CC(=O)C32)cc1OC ZINC000102832988 557394364 /nfs/dbraw/zinc/39/43/64/557394364.db2.gz ZIRQMJOMGXZTBH-RCDICMHDSA-N -1 3 448.479 4.724 50 0 IJAAHM CCCSc1ncc(Cl)c(C(=O)[N-]c2sc(C(C)=O)c(C)c2C(=O)OCC)n1 ZINC000008612093 562959013 /nfs/dbraw/zinc/95/90/13/562959013.db2.gz BORDBOFYXUHCCE-UHFFFAOYSA-N -1 3 441.962 4.634 50 0 IJAAHM COc1cc2c(cc1NC(=O)[C@H](C)Sc1nc3ccccc3c(=O)[n-]1)oc1ccccc12 ZINC000003358867 568747225 /nfs/dbraw/zinc/74/72/25/568747225.db2.gz RNVINOXBZQELCG-ZDUSSCGKSA-N -1 3 445.500 4.950 50 0 IJAAHM O=c1c2ccccc2nc(/C=C\c2cc(Br)ccc2[O-])n1-c1ccc(O)cc1 ZINC000083330934 568780303 /nfs/dbraw/zinc/78/03/03/568780303.db2.gz SLRHVYJUCLGAGS-XGICHPGQSA-N -1 3 435.277 4.730 50 0 IJAAHM CCOc1cc(-c2nnc([N-]C(=O)c3ccc(Cl)s3)o2)cc(OCC)c1OCC ZINC000016047590 568869160 /nfs/dbraw/zinc/86/91/60/568869160.db2.gz NWBXHMYJVZGCBK-UHFFFAOYSA-N -1 3 437.905 4.900 50 0 IJAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(C(F)(F)F)cc1)ON(c1ccccc1)[C@H]2c1ccccc1 ZINC000138934674 568909404 /nfs/dbraw/zinc/90/94/04/568909404.db2.gz MPNFCRMMSSJXAV-PCCBWWKXSA-N -1 3 438.405 4.757 50 0 IJAAHM Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-][C@@H]3CCC[C@@H](C)[C@@H]3C)c2)cc1F ZINC000036188981 568970813 /nfs/dbraw/zinc/97/08/13/568970813.db2.gz NKJTVXICTYNITH-IAMHBRQHSA-N -1 3 436.524 4.629 50 0 IJAAHM Cc1ccc(-c2nc3ccccc3n2CC[N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000064888032 568979204 /nfs/dbraw/zinc/97/92/04/568979204.db2.gz TZYLIZYETAIHDU-UHFFFAOYSA-N -1 3 431.970 4.705 50 0 IJAAHM CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)[N-]c2ccc(C)c(C)c2)c1 ZINC000065116329 569107307 /nfs/dbraw/zinc/10/73/07/569107307.db2.gz BYDHPUFIKJCHKT-UHFFFAOYSA-N -1 3 427.526 4.588 50 0 IJAAHM CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000065116389 569107344 /nfs/dbraw/zinc/10/73/44/569107344.db2.gz MLFYIJKGRZCFAY-UHFFFAOYSA-N -1 3 433.917 4.625 50 0 IJAAHM Cc1ccc(NC(=O)c2n[nH]c3ccccc32)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000009870789 569149431 /nfs/dbraw/zinc/14/94/31/569149431.db2.gz AWPLUSJOLYMNKU-UHFFFAOYSA-N -1 3 440.912 4.578 50 0 IJAAHM COC(=O)[C@@]([O-])(c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F ZINC000002322790 569274140 /nfs/dbraw/zinc/27/41/40/569274140.db2.gz JFVJSYGTSHAJNU-INIZCTEOSA-N -1 3 437.201 4.560 50 0 IJAAHM Cc1ccc(Cl)cc1-n1ncc2c3nc(-c4cc5ccccc5cc4[O-])nn3cnc21 ZINC000002327822 569274411 /nfs/dbraw/zinc/27/44/11/569274411.db2.gz IZRJAAGAKADBQE-UHFFFAOYSA-N -1 3 426.867 4.951 50 0 IJAAHM C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c([O-])c2C(=O)O1)[C@@H](c1cccnc1)CC(=O)O3 ZINC000079193380 569328211 /nfs/dbraw/zinc/32/82/11/569328211.db2.gz NQPLFOMDCWKAHF-MNOABWKSSA-N -1 3 449.503 4.710 50 0 IJAAHM O=c1nc(CN2CCN(c3cccc(Cl)c3)CC2)[n-]c2scc(-c3cccs3)c21 ZINC000095949724 569376537 /nfs/dbraw/zinc/37/65/37/569376537.db2.gz ROOYEORHIDCFTL-UHFFFAOYSA-N -1 3 442.997 4.689 50 0 IJAAHM O=S(=O)([N-][C@@H](c1ccc(F)cc1)[C@H]1CCCO1)c1ccc(Cl)cc1C(F)(F)F ZINC000095953834 569376865 /nfs/dbraw/zinc/37/68/65/569376865.db2.gz MJEZNMIOCCMIBI-WBVHZDCISA-N -1 3 437.842 4.697 50 0 IJAAHM Cc1cccc(NC(=O)CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[n-]2)c1C ZINC000002717854 569417943 /nfs/dbraw/zinc/41/79/43/569417943.db2.gz WJHFPMFLZANBNI-UHFFFAOYSA-N -1 3 439.928 4.522 50 0 IJAAHM COc1cccc(CN(C)Cc2nc(=O)c3c(-c4ccccc4Cl)csc3[n-]2)c1 ZINC000003565068 569454064 /nfs/dbraw/zinc/45/40/64/569454064.db2.gz YJLCLSJDEBPYPD-UHFFFAOYSA-N -1 3 425.941 4.946 50 0 IJAAHM CCCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1C ZINC000008961241 569491008 /nfs/dbraw/zinc/49/10/08/569491008.db2.gz LWJKMQHWTQZTKA-UHFFFAOYSA-N -1 3 438.505 4.943 50 0 IJAAHM Cc1c(C(=O)Nc2ccc(C)cc2C)sc2[n-]c(CN3CCc4ccccc43)nc(=O)c12 ZINC000009220773 569512643 /nfs/dbraw/zinc/51/26/43/569512643.db2.gz LLDURIGIMVJKHF-UHFFFAOYSA-N -1 3 444.560 4.725 50 0 IJAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1NC(=O)c1cccc(Cl)c1 ZINC000009288459 569519428 /nfs/dbraw/zinc/51/94/28/569519428.db2.gz AYIVBKZDLRCSIP-UHFFFAOYSA-N -1 3 448.903 4.931 50 0 IJAAHM COc1ccc([C@@H]2C[C@H](c3ccccc3Cl)n3nc([N-]C(=O)c4ccco4)nc3N2)cc1 ZINC000009344681 569524031 /nfs/dbraw/zinc/52/40/31/569524031.db2.gz NMAKJCSTXJIZLA-RBUKOAKNSA-N -1 3 449.898 4.932 50 0 IJAAHM O=c1[n-]nc(SC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)n1C[C@H]1CCCO1 ZINC000070014784 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CCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000101185156 557262620 /nfs/dbraw/zinc/26/26/20/557262620.db2.gz YHWRGPPHBFCXQM-ZLNRFVROSA-N -1 3 448.906 4.790 50 0 IJAAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2)cc1 ZINC000102739953 557380538 /nfs/dbraw/zinc/38/05/38/557380538.db2.gz SMQPALBQOAGWGP-KMDXXIMOSA-N -1 3 428.488 4.527 50 0 IJAAHM COc1ccc(OC)c([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)c1 ZINC000102753345 557383488 /nfs/dbraw/zinc/38/34/88/557383488.db2.gz UOKCEFADCNHZRQ-LRTDBIEQSA-N -1 3 436.443 4.855 50 0 IJAAHM Cc1[nH]c2ccccc2c1[C@@H]1[C@H]2C(=O)N(c3cccc(C)c3)C([O-])=C2ON1c1ccccc1 ZINC000226909635 557811006 /nfs/dbraw/zinc/81/10/06/557811006.db2.gz JLBMDPCAVYQBTR-UBFVSLLYSA-N -1 3 437.499 4.836 50 0 IJAAHM Cc1cc(N2CCCC2)nc(Nc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)n1 ZINC000017013721 563021210 /nfs/dbraw/zinc/02/12/10/563021210.db2.gz VZBFPHQTBLTMAI-UHFFFAOYSA-N -1 3 443.960 4.583 50 0 IJAAHM Cc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1ccc(Nc2cc(N(C)C)nc(C)n2)cc1 ZINC000015671324 568803045 /nfs/dbraw/zinc/80/30/45/568803045.db2.gz GSIMWZVXLNGFDV-UHFFFAOYSA-N -1 3 439.585 4.827 50 0 IJAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2C)cc1 ZINC000238900001 568910218 /nfs/dbraw/zinc/91/02/18/568910218.db2.gz HPEUIIQOVQZUHQ-ZLNRFVROSA-N -1 3 448.906 4.708 50 0 IJAAHM Cc1ccc(N2OC3=C([O-])N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@H]3[C@H]2c2ccco2)cc1 ZINC000238923543 568910285 /nfs/dbraw/zinc/91/02/85/568910285.db2.gz OSIPTGSIYCIGGH-AQNXPRMDSA-N -1 3 442.393 4.658 50 0 IJAAHM O=C([N-]c1ccccc1F)c1nnc([C@H]2CCCN2C(=O)Nc2ccccc2Cl)s1 ZINC000064930797 568989274 /nfs/dbraw/zinc/98/92/74/568989274.db2.gz JTLJWDPQTYDJFN-MRXNPFEDSA-N -1 3 445.907 4.952 50 0 IJAAHM CCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1[O-])C[C@H](c1ccccc1)N2 ZINC000065298512 569132046 /nfs/dbraw/zinc/13/20/46/569132046.db2.gz CMTNBRUOHZKURO-LJQANCHMSA-N -1 3 427.932 4.518 50 0 biogenic IJAAHM 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