smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCC/C=C\C/C=C\CCCCC[C@@H](O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000096094915 717140927 /nfs/dbraw/zinc/14/09/27/717140927.db2.gz WQYXCASYXUFNSI-WYZDRRKHSA-O 0 0 440.645 4.863 1 0 in-vitro IJAFRN C[C@@]1(O)CCC[C@@H]2c3c(cc4oc(C5(O)CCCC5)cc(=O)c4c3OC3CCCC3)O[C@@H]21 ZINC000085594443 291392619 /nfs/dbraw/zinc/39/26/19/291392619.db2.gz LYGOPYPAIFCGOU-VFRFXQOFSA-N 0 0 440.536 4.656 1 0 biogenic,in-vitro IJAFRN Cc1c(O)cc2c(c1O)C(=O)[C@@H](c1cc3c(cc1O)O[C@@]1(C)CC[C@H]4[C@H]1[C@H]3C4(C)C)CO2 ZINC000095910444 291392853 /nfs/dbraw/zinc/39/28/53/291392853.db2.gz UVHLXFVVOMQROE-OBMROOCUSA-N 0 0 436.504 4.771 1 0 biogenic,in-vitro IJAFRN Cc1oc(-c2ccccc2NC(=O)C2CCC2)nc1CNC(=O)c1c(F)ccc(F)c1F ZINC000012127229 526742962 /nfs/dbraw/zinc/74/29/62/526742962.db2.gz ARTYTAOPMYDGNK-UHFFFAOYSA-N 0 0 443.425 4.736 1 0 IJAFRN Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1 ZINC000000598352 562918499 /nfs/dbraw/zinc/91/84/99/562918499.db2.gz VYNIUBZKEWJOJP-IFMALSPDSA-N 0 0 429.973 4.656 1 0 IJAFRN Cc1c(F)cccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1 ZINC000000838555 562919306 /nfs/dbraw/zinc/91/93/06/562919306.db2.gz MYLORHMOQIOMFF-UHFFFAOYSA-N 0 0 440.478 4.792 1 0 IJAFRN O=C(CNc1ccc(Cl)cc1Cl)Nn1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000001635939 562923443 /nfs/dbraw/zinc/92/34/43/562923443.db2.gz LLUBWJPQTYMTBM-UHFFFAOYSA-N 0 0 439.302 4.553 1 0 IJAFRN O=C1C[C@H](c2ccccc2Cl)C2(C(=O)NC(=S)NC2=O)[C@@H](c2ccccc2Cl)C1 ZINC000001866514 562925158 /nfs/dbraw/zinc/92/51/58/562925158.db2.gz FEPIIKKLJAZGOK-HUUCEWRRSA-N 0 0 447.343 4.581 1 0 IJAFRN Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc2F)c1 ZINC000003031183 562931893 /nfs/dbraw/zinc/93/18/93/562931893.db2.gz MATQHWZQUACECA-UHFFFAOYSA-N 0 0 438.524 4.836 1 0 IJAFRN O=C(CCc1ccc(OCc2ccccc2)cc1)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000003797158 562938118 /nfs/dbraw/zinc/93/81/18/562938118.db2.gz JWBHIIATYJXDFR-DEOSSOPVSA-N 0 0 445.540 4.975 1 0 IJAFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)Oc4c5c(cc(O)c4C[C@@H]32)C(=O)OC5)C1(C)C ZINC000004393205 562943224 /nfs/dbraw/zinc/94/32/24/562943224.db2.gz BOVRDZLKBBUXQQ-BOWIAGTOSA-N 0 0 428.525 4.540 1 0 IJAFRN COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)C[C@@]2(O)CCc3ccccc3C2)cc1 ZINC000005922935 562945356 /nfs/dbraw/zinc/94/53/56/562945356.db2.gz SXPDMOSAXIIXHD-MUUNZHRXSA-N 0 0 445.559 4.543 1 0 IJAFRN CCOc1ccc(OCC)c(Nc2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)c1 ZINC000008600007 562954923 /nfs/dbraw/zinc/95/49/23/562954923.db2.gz ZRNVBCHJPNEIMZ-UHFFFAOYSA-N 0 0 441.553 4.560 1 0 IJAFRN COc1ccccc1[C@H]1CN(Cc2ccc(Sc3nncn3C)o2)Cc2ccccc2O1 ZINC000011979331 562980079 /nfs/dbraw/zinc/98/00/79/562980079.db2.gz ZWDGRGAUGWGZKS-JOCHJYFZSA-N 0 0 448.548 4.704 1 0 IJAFRN COc1cc2[nH]c(-c3ccc4c(c3)[C@@H](OC(=O)N(C)C)CC4)cc(=O)c2cc1-c1cnco1 ZINC000013487611 562989417 /nfs/dbraw/zinc/98/94/17/562989417.db2.gz OZVCYNCMBGLTRB-QFIPXVFZSA-N 0 0 445.475 4.544 1 0 IJAFRN O=C(NCc1ccccc1)c1cc(C(=O)Nc2ccccc2)n(-c2ccc(Cl)cc2)n1 ZINC000013491660 562990465 /nfs/dbraw/zinc/99/04/65/562990465.db2.gz ORDUSEXJZHAYAW-UHFFFAOYSA-N 0 0 430.895 4.708 1 0 IJAFRN CO[C@@H](C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3 ZINC000013530130 562992010 /nfs/dbraw/zinc/99/20/10/562992010.db2.gz AQMQNHMJAJDOKG-HNNXBMFYSA-N 0 0 426.516 4.699 1 0 IJAFRN C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCCC3)n1)c1ccccc1 ZINC000013560987 562994255 /nfs/dbraw/zinc/99/42/55/562994255.db2.gz GZPYMRRCHNCWPW-KRWDZBQOSA-N 0 0 429.499 4.880 1 0 IJAFRN COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1 ZINC000013582687 562994773 /nfs/dbraw/zinc/99/47/73/562994773.db2.gz LKJHBVBZNPEUNP-UHFFFAOYSA-N 0 0 430.418 4.884 1 0 IJAFRN CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(N)c3)[nH]c(=O)c12 ZINC000013585180 562995048 /nfs/dbraw/zinc/99/50/48/562995048.db2.gz SUEYMQKVBANZMC-UHFFFAOYSA-N 0 0 448.741 4.804 1 0 IJAFRN CCOCCn1cc(C2CC[NH+](Cc3ccccc3OCC(=O)[O-])CC2)c2ccccc21 ZINC000013586275 562995269 /nfs/dbraw/zinc/99/52/69/562995269.db2.gz QEABMFNRUQJING-UHFFFAOYSA-N 0 0 436.552 4.521 1 0 IJAFRN Cc1cn(Cc2c(C)noc2C)c2cc(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc12 ZINC000013589730 562996501 /nfs/dbraw/zinc/99/65/01/562996501.db2.gz MZWJIDRFXJVDGC-UHFFFAOYSA-N 0 0 445.306 4.795 1 0 IJAFRN CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4cccnc4)c3)o2)c1 ZINC000013611329 562997885 /nfs/dbraw/zinc/99/78/85/562997885.db2.gz BKGWUUYFDIOKHW-UHFFFAOYSA-N 0 0 435.505 4.949 1 0 IJAFRN CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccccn2)[C@H]1O ZINC000013673059 563000229 /nfs/dbraw/zinc/00/02/29/563000229.db2.gz NRHBFTNUUCRCKA-BJKOFHAPSA-N 0 0 444.641 4.795 1 0 IJAFRN COc1ccc(C2(OCC[N@@H+]3CCC[C@@H](C(=O)[O-])C3)c3ccccc3-c3ccccc32)cc1 ZINC000013737915 563002671 /nfs/dbraw/zinc/00/26/71/563002671.db2.gz PDWYUQWCERDHRZ-HXUWFJFHSA-N 0 0 443.543 4.781 1 0 IJAFRN CC(C)Oc1ccccc1N1CCN([C@H](C)c2cccc(C(=O)N3CCCCC3)c2)CC1 ZINC000013779668 563006199 /nfs/dbraw/zinc/00/61/99/563006199.db2.gz MFZUUTXPCFSYKC-JOCHJYFZSA-N 0 0 435.612 4.983 1 0 IJAFRN Cc1cccc2nc(N3CCN(Cc4ccc(Br)s4)CC3)c3cccn3c12 ZINC000013801524 563007881 /nfs/dbraw/zinc/00/78/81/563007881.db2.gz ZEJUCMNKDYTCFT-UHFFFAOYSA-N 0 0 441.398 4.942 1 0 IJAFRN CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnnn2C)cc1 ZINC000013833594 563011847 /nfs/dbraw/zinc/01/18/47/563011847.db2.gz YDXKLVLFROFBFN-UHFFFAOYSA-N 0 0 442.567 4.788 1 0 IJAFRN CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4[nH]ccc4c3)c(Cl)c2)CC1 ZINC000013862551 563013029 /nfs/dbraw/zinc/01/30/29/563013029.db2.gz SWIQOJQBTDWCRB-XVNBXDOJSA-N 0 0 439.968 4.676 1 0 IJAFRN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000015962375 563020511 /nfs/dbraw/zinc/02/05/11/563020511.db2.gz SPICYFVTCSKASR-QFIPXVFZSA-N 0 0 431.492 4.893 1 0 IJAFRN O=C1CN2C(Cl)(Cl)[C@]2(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F ZINC000017218139 563021744 /nfs/dbraw/zinc/02/17/44/563021744.db2.gz OUFFKFFCHBPRPT-WFFHQLTOSA-N 0 0 435.660 4.940 1 0 IJAFRN CCCCCOP(=O)(OCCCCC)[C@](NC(C)=O)(C(=O)OCC)C(F)(F)F ZINC000017256334 563021898 /nfs/dbraw/zinc/02/18/98/563021898.db2.gz WLJQWIOWMXAGCC-MRXNPFEDSA-N 0 0 433.404 4.551 1 0 IJAFRN O=C(c1ccc(Cl)cc1Cl)[C@](O)(Cn1cnnc1)c1ccc(Cl)cc1Cl ZINC000026009615 563028373 /nfs/dbraw/zinc/02/83/73/563028373.db2.gz FGSWJTGPFPEFJV-KRWDZBQOSA-N 0 0 431.106 4.662 1 0 IJAFRN CCOc1ccc(C[C@@H]2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)cc1 ZINC000026176371 563029558 /nfs/dbraw/zinc/02/95/58/563029558.db2.gz HYAYKPABTLRSLZ-QHCPKHFHSA-N 0 0 439.533 4.809 1 0 IJAFRN O=C(Cc1cccc2sccc21)N[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O ZINC000026377651 563031132 /nfs/dbraw/zinc/03/11/32/563031132.db2.gz CAFYKLIWFRJEES-DEOSSOPVSA-N 0 0 443.503 4.515 1 0 IJAFRN Cc1cc(C)cc(CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1 ZINC000026380026 563031330 /nfs/dbraw/zinc/03/13/30/563031330.db2.gz KWYBCHYLXFETGY-SANMLTNESA-N 0 0 439.559 4.784 1 0 IJAFRN C/C=C/[C@H]1C[C@@H]2C=C[C@H](C)[C@H](/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)CC)C1 ZINC000026385385 563031553 /nfs/dbraw/zinc/03/15/53/563031553.db2.gz WELJUFAEWJIDMN-NHGLKZNXSA-N 0 0 444.612 4.998 1 0 IJAFRN CCCCCC(=O)c1ccc(OCc2cccc(NC(=O)CC(=O)OC)c2)cc1OC ZINC000026393741 563031776 /nfs/dbraw/zinc/03/17/76/563031776.db2.gz NOHRDMKATYRIJX-UHFFFAOYSA-N 0 0 427.497 4.539 1 0 IJAFRN COC(=O)CC/C=C\CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C[C@@](C)(O)/C=C/C1=CCCCC1 ZINC000026670564 563035313 /nfs/dbraw/zinc/03/53/13/563035313.db2.gz HANJUJYWZNWOHU-XUDZKQIYSA-N 0 0 430.585 4.596 1 0 IJAFRN CCOc1ccc(F)c(CCNC(=S)Nc2nc(C(F)(F)F)cs2)c1Cl ZINC000027426367 563042235 /nfs/dbraw/zinc/04/22/35/563042235.db2.gz LZVOJINPOXPCMF-UHFFFAOYSA-N 0 0 427.876 4.882 1 0 IJAFRN COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)OCC(C)C)cc1 ZINC000028004692 563049348 /nfs/dbraw/zinc/04/93/48/563049348.db2.gz SZYXJWQUKNFHBF-NRFANRHFSA-N 0 0 437.602 4.803 1 0 IJAFRN O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(C1CC1)n2Cc1ccccc1 ZINC000028340397 563052876 /nfs/dbraw/zinc/05/28/76/563052876.db2.gz HDRGXDCWQGZPJQ-UHFFFAOYSA-N 0 0 435.524 4.580 1 0 IJAFRN CCCc1c(O[C@@H](C)CC[C@@H](C)Oc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O ZINC000028395445 563054591 /nfs/dbraw/zinc/05/45/91/563054591.db2.gz LZULPCCPFCYJLQ-CVEARBPZSA-N 0 0 438.528 4.742 1 0 IJAFRN O=C(CN1C(=O)CS[C@H]1c1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000028397954 563054710 /nfs/dbraw/zinc/05/47/10/563054710.db2.gz VTOLCEYADAQBLM-KRWDZBQOSA-N 0 0 448.388 4.937 1 0 IJAFRN COCc1ccsc1C(=CCC[N@@H+]1CCCC[C@@H]1C(=O)[O-])c1sccc1COC ZINC000028565529 563058046 /nfs/dbraw/zinc/05/80/46/563058046.db2.gz HADTVGVRRSSNMG-LJQANCHMSA-N 0 0 435.611 4.863 1 0 IJAFRN O=C(N[C@H]1CCCC[C@@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1 ZINC000028702500 563061506 /nfs/dbraw/zinc/06/15/06/563061506.db2.gz YANPAVHFFWLLEL-ICSRJNTNSA-N 0 0 430.335 4.879 1 0 IJAFRN C[C@H]1OC(=O)[C@@H]2C[C@@H]3COCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4F)cn3)[C@H]12 ZINC000028712069 563062890 /nfs/dbraw/zinc/06/28/90/563062890.db2.gz GEHKUISWEDCPHH-OGXOYPHSSA-N 0 0 425.475 4.890 1 0 IJAFRN COc1c2ccoc2c(CN2CCOCC2)c2oc(-c3ccc(Cl)cc3)cc(=O)c12 ZINC000028712682 563062949 /nfs/dbraw/zinc/06/29/49/563062949.db2.gz OGABTYBPIMQGNM-UHFFFAOYSA-N 0 0 425.868 4.700 1 0 IJAFRN Cc1cncc(/C=C/C(=O)N2CCC(NC(=O)[C@H](c3ccccc3)C3CCCCC3)CC2)c1 ZINC000028818807 563065070 /nfs/dbraw/zinc/06/50/70/563065070.db2.gz UDTUOBVREMCEKC-DBQZHCBRSA-N 0 0 445.607 4.875 1 0 IJAFRN C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1=O ZINC000028901027 563069075 /nfs/dbraw/zinc/06/90/75/563069075.db2.gz WHHLLZRMKOCGQQ-JLGHAOBZSA-N 0 0 446.543 4.730 1 0 IJAFRN COC(=O)c1cccc2nc(Cn3c4ccccc4n(C(C)C)c3=O)n(CCC(C)C)c21 ZINC000028952249 563069797 /nfs/dbraw/zinc/06/97/97/563069797.db2.gz CHQXOYCYPAQMAS-UHFFFAOYSA-N 0 0 434.540 4.615 1 0 IJAFRN CCc1nc(Oc2cc(C)ncn2)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF ZINC000028956490 563070353 /nfs/dbraw/zinc/07/03/53/563070353.db2.gz PFCPSCXSKDSMJY-RBBKRZOGSA-N 0 0 437.519 4.556 1 0 IJAFRN O=C(Nc1ccccc1CNc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1 ZINC000029046943 563072604 /nfs/dbraw/zinc/07/26/04/563072604.db2.gz QSDINQHTYUQFSJ-UHFFFAOYSA-N 0 0 430.895 4.750 1 0 IJAFRN Nc1cccc2cccc(NC(=O)CCCCCc3nc(-c4ccccc4)cc(=O)[nH]3)c12 ZINC000029055197 563073404 /nfs/dbraw/zinc/07/34/04/563073404.db2.gz JNMLDLIEXAOVGU-UHFFFAOYSA-N 0 0 426.520 4.914 1 0 IJAFRN O=C(Nc1c2c(nc3ccccc31)N(Cc1ccccc1)CC2)c1c(F)ccc(F)c1F ZINC000029213066 563076583 /nfs/dbraw/zinc/07/65/83/563076583.db2.gz HPAYMJNJUUZFNW-UHFFFAOYSA-N 0 0 433.433 4.889 1 0 IJAFRN CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2cccnc21 ZINC000029469830 563080509 /nfs/dbraw/zinc/08/05/09/563080509.db2.gz PRXDGPJENDUSBX-UHFFFAOYSA-N 0 0 436.523 4.679 1 0 IJAFRN COC(=O)c1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1 ZINC000029482223 563081200 /nfs/dbraw/zinc/08/12/00/563081200.db2.gz MPIJUEYGBAZBPF-ZRDIBKRKSA-N 0 0 435.842 4.530 1 0 IJAFRN CCOC(=O)N1CCC(Nc2nc3cc(Cl)ccc3n2Cc2ccc(F)cc2)CC1 ZINC000029568602 563082798 /nfs/dbraw/zinc/08/27/98/563082798.db2.gz FAZUYZBTSGCVSX-UHFFFAOYSA-N 0 0 430.911 4.910 1 0 IJAFRN COc1ccc2nc3c(c(C)nn3[C@H]3C=C[C@@H](COC(=O)c4ccccc4)O3)c(Cl)c2c1 ZINC000029572005 563083023 /nfs/dbraw/zinc/08/30/23/563083023.db2.gz JMMGEOQYBXWNBZ-FXAWDEMLSA-N 0 0 449.894 4.866 1 0 IJAFRN CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@H]4C[C@H]4[C@@]34CCC(=O)O4)[C@H]12 ZINC000034012212 563085365 /nfs/dbraw/zinc/08/53/65/563085365.db2.gz XOWMGPADTDPJHZ-VGXQIZEBSA-N 0 0 428.594 4.708 1 0 IJAFRN O=C(Cc1c(F)cccc1Cl)Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1 ZINC000035951746 563090420 /nfs/dbraw/zinc/09/04/20/563090420.db2.gz OHMPXDCOVKOOAN-UHFFFAOYSA-N 0 0 426.810 4.911 1 0 IJAFRN CC(C)(c1cc2cccnc2c(-c2cccc(C(=O)Nc3ccncc3)c2)c1)S(C)(=O)=O ZINC000036268792 563092361 /nfs/dbraw/zinc/09/23/61/563092361.db2.gz XVFXPIPTQRSUTA-UHFFFAOYSA-N 0 0 445.544 4.829 1 0 IJAFRN Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)cc4ccccc43)CC2)cc1 ZINC000036381536 563093797 /nfs/dbraw/zinc/09/37/97/563093797.db2.gz CFADZSRDHBILAK-UHFFFAOYSA-N 0 0 449.601 4.783 1 0 IJAFRN CCCC(CCC)C(=O)OC[C@]1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1 ZINC000040379222 563099413 /nfs/dbraw/zinc/09/94/13/563099413.db2.gz PHMDPHKNKUDUOD-DGJFXRHUSA-N 0 0 428.447 4.526 1 0 IJAFRN CCCC(CCC)C(=O)OC[C@@]1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1 ZINC000040379223 563099434 /nfs/dbraw/zinc/09/94/34/563099434.db2.gz PHMDPHKNKUDUOD-LRJKXPEMSA-N 0 0 428.447 4.526 1 0 IJAFRN O=C(NCC1CCOCC1)c1cnc(Nc2cccc(OC(F)(F)F)c2)cc1C1CC1 ZINC000040420967 563102264 /nfs/dbraw/zinc/10/22/64/563102264.db2.gz QMSZYSVYDVBLRN-UHFFFAOYSA-N 0 0 435.446 4.758 1 0 IJAFRN FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4occc43)CC2)nc1 ZINC000040425393 563103064 /nfs/dbraw/zinc/10/30/64/563103064.db2.gz SBGNBKAOBXLSTB-UHFFFAOYSA-N 0 0 439.441 4.554 1 0 IJAFRN CN1c2ccccc2S(=O)(=O)C=C1c1nc(Cc2ccc(F)cc2)c2ccccc2c1O ZINC000040846261 563107398 /nfs/dbraw/zinc/10/73/98/563107398.db2.gz SFKAQDRADCEAMR-UHFFFAOYSA-N 0 0 446.503 4.892 1 0 IJAFRN O=C(NCCCNc1ccnc2cc(Cl)ccc21)c1c(F)c(F)c(F)c(F)c1F ZINC000040862176 563108149 /nfs/dbraw/zinc/10/81/49/563108149.db2.gz OQIOMMZOGWPZDA-UHFFFAOYSA-N 0 0 429.776 4.816 1 0 IJAFRN O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCCc1ccc2c(c1)OCO2 ZINC000040873299 563109096 /nfs/dbraw/zinc/10/90/96/563109096.db2.gz AXLWRBCJXLSOFY-UHFFFAOYSA-N 0 0 435.427 4.798 1 0 IJAFRN CC(C)[C@H](CO)Nc1nc2c(ncn2C(C)C)c(Nc2ccc(-c3ccncc3)cc2)n1 ZINC000040895013 563110318 /nfs/dbraw/zinc/11/03/18/563110318.db2.gz MJXBXQVFBATTQW-FQEVSTJZSA-N 0 0 431.544 4.642 1 0 IJAFRN Cc1ccc(NC(=O)Nc2ccc(-c3cnc4c(Br)cnn4c3N)cc2)cc1 ZINC000040894939 563110342 /nfs/dbraw/zinc/11/03/42/563110342.db2.gz FUIMCYKVVKITGU-UHFFFAOYSA-N 0 0 437.301 4.693 1 0 IJAFRN O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCC(Cc2nc3ccccc3[nH]2)CC1 ZINC000040897481 563110686 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CCCNC(=O)CCCCCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000035191915 563089524 /nfs/dbraw/zinc/08/95/24/563089524.db2.gz BFJHUINQAVXXIF-UHFFFAOYSA-N 0 0 427.545 4.704 1 0 IJAFRN O=c1ccn(CCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 ZINC000035902249 563090312 /nfs/dbraw/zinc/09/03/12/563090312.db2.gz FFLDZAKVEMMCDE-UHFFFAOYSA-N 0 0 440.543 4.716 1 0 IJAFRN Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c21 ZINC000036338831 563093048 /nfs/dbraw/zinc/09/30/48/563093048.db2.gz OBKKJZDGVPLCDU-UHFFFAOYSA-N 0 0 432.337 4.669 1 0 IJAFRN Cc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(C(F)(F)F)c2)on1 ZINC000036384167 563094289 /nfs/dbraw/zinc/09/42/89/563094289.db2.gz KIQGSTRBPSAKIR-UHFFFAOYSA-N 0 0 440.425 4.844 3 0 IJAFRN O=C(CCc1ccccc1)N[C@@]1(Cc2ccccc2)CCN(CCCc2ccccc2)C1=O ZINC000036389149 563094960 /nfs/dbraw/zinc/09/49/60/563094960.db2.gz YELBEXKSHHWQGZ-GDLZYMKVSA-N 0 0 440.587 4.582 3 0 IJAFRN CCC[C@H](c1cccn1CCOC)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 ZINC000038389316 563097592 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CTDJVOWMDSUJER-UHFFFAOYSA-N 0 0 431.355 4.733 1 0 IJAFRN Cc1cc(C)n2nc(S[C@@H](C)c3nnc(SCc4cccc(Cl)c4)o3)nc2n1 ZINC000040917884 563111681 /nfs/dbraw/zinc/11/16/81/563111681.db2.gz UDYCOSUGCKXIMO-LBPRGKRZSA-N 0 0 432.962 4.923 1 0 IJAFRN CC(=O)Nc1nc2c(cccc2Oc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)s1 ZINC000040919299 563112125 /nfs/dbraw/zinc/11/21/25/563112125.db2.gz KEEDTGPFVPAURN-UHFFFAOYSA-N 0 0 431.399 4.918 1 0 IJAFRN COc1cccc2c(C3=C(c4cn(C)c5cc(C(F)(F)F)ccc45)C(=O)NC3=O)coc21 ZINC000040937169 563112966 /nfs/dbraw/zinc/11/29/66/563112966.db2.gz GBIZRUNOWKGRAI-UHFFFAOYSA-N 0 0 440.377 4.519 1 0 IJAFRN CCCCCCOc1ccc(C(=O)CCN2CCN(C(C)=O)CC2)c(Cl)c1Cl ZINC000043120331 563118843 /nfs/dbraw/zinc/11/88/43/563118843.db2.gz YWJJCLHKUWHJCZ-UHFFFAOYSA-N 0 0 429.388 4.689 1 0 IJAFRN CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C)cc1 ZINC000043175391 563119168 /nfs/dbraw/zinc/11/91/68/563119168.db2.gz YVQBKJZIAAENQZ-JYFHCDHNSA-N 0 0 430.596 4.539 1 0 IJAFRN CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[NH2+][C@H]4CC(=O)[O-])no2)cc1Cl ZINC000043206633 563119670 /nfs/dbraw/zinc/11/96/70/563119670.db2.gz NDRMLAKOSVJASB-SFHVURJKSA-N 0 0 427.888 4.506 1 0 IJAFRN Cc1[nH]c(C)c(-c2ccc(OCCSc3ccncc3)cc2)c(=O)c1Br ZINC000045167766 563122452 /nfs/dbraw/zinc/12/24/52/563122452.db2.gz FRTUUDXQFKCIRK-UHFFFAOYSA-N 0 0 431.355 4.987 1 0 IJAFRN COc1cccc(OC2CCN(C(=O)c3cc(C(C)(C)C)nn3Cc3ccccc3)CC2)c1 ZINC000045188746 563123092 /nfs/dbraw/zinc/12/30/92/563123092.db2.gz MXUCYQSSJNLSHC-UHFFFAOYSA-N 0 0 447.579 4.921 1 0 IJAFRN COc1cc(OC)c(OC)cc1/C=C/C(=O)n1ccc(/C(C)=C/C(=O)OC(C)(C)C)c1 ZINC000045291371 563128871 /nfs/dbraw/zinc/12/88/71/563128871.db2.gz VXBWSHPNVWXPMH-LFZNACJFSA-N 0 0 427.497 4.613 1 0 IJAFRN COc1ccc2sc(C[NH2+]CCCNc3cc(=O)c4ccccc4[nH]3)c(Cl)c2c1 ZINC000045325179 563131024 /nfs/dbraw/zinc/13/10/24/563131024.db2.gz QAUVEYPFXVRZKM-UHFFFAOYSA-N 0 0 427.957 4.997 1 0 IJAFRN CC(=O)OCc1cc(COc2cc(C(F)(F)F)nc3c2cccc3C(F)(F)F)on1 ZINC000045337860 563131662 /nfs/dbraw/zinc/13/16/62/563131662.db2.gz WLKFZKHNIORTKH-UHFFFAOYSA-N 0 0 434.292 4.903 1 0 IJAFRN Cc1cc(CNC(=O)CCc2ccc(C(C)(C)C)cc2)cc(Cl)c1NS(C)(=O)=O ZINC000045358791 563132869 /nfs/dbraw/zinc/13/28/69/563132869.db2.gz VOPYKLQFCLCEAE-UHFFFAOYSA-N 0 0 437.005 4.566 1 0 IJAFRN COC(=O)/C=C/[C@H](CCc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O ZINC000045498144 563134613 /nfs/dbraw/zinc/13/46/13/563134613.db2.gz ZUABTEFINXPYNQ-QWYDYZLZSA-N 0 0 446.503 4.500 1 0 IJAFRN O=C(Nc1ncc(CCNc2ncnc3ccsc32)s1)Nc1cccc2cc[nH]c21 ZINC000045498341 563134693 /nfs/dbraw/zinc/13/46/93/563134693.db2.gz UNXQVAHMAHJXJM-UHFFFAOYSA-N 0 0 435.538 4.928 1 0 IJAFRN CC(C)NC(=O)N(C1CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000049014421 563135339 /nfs/dbraw/zinc/13/53/39/563135339.db2.gz RJCUCFWIBLLTTE-LPMWSONSSA-N 0 0 427.633 4.577 1 0 IJAFRN O=C1NN(c2nc(-c3ccccc3)cs2)C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]12 ZINC000049125051 563138828 /nfs/dbraw/zinc/13/88/28/563138828.db2.gz WLTLEJKKHQFWSX-MXXWWZHRSA-N 0 0 449.535 4.711 1 0 IJAFRN CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1cccc(C)c1 ZINC000058512692 563143873 /nfs/dbraw/zinc/14/38/73/563143873.db2.gz GVRHRBWMTIBLNU-ZEQKJWHPSA-N 0 0 430.596 4.539 1 0 IJAFRN COc1cc(F)ccc1-c1cccc(Cn2ccc3ccc(NC(=O)CC(C)(C)O)cc32)n1 ZINC000058590651 563145417 /nfs/dbraw/zinc/14/54/17/563145417.db2.gz KJVMIKLNUFIUIG-UHFFFAOYSA-N 0 0 447.510 4.999 1 0 IJAFRN CC(C)(C)C(=O)Nc1ccc2ncn(Cc3cccc(-c4cccc5c4OCO5)n3)c2c1 ZINC000058592114 563145594 /nfs/dbraw/zinc/14/55/94/563145594.db2.gz ISQHUFAVATYKJC-UHFFFAOYSA-N 0 0 428.492 4.860 1 0 IJAFRN CCc1nc2ccc(C(=O)Nc3cccc(OC)c3)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061906515 563148571 /nfs/dbraw/zinc/14/85/71/563148571.db2.gz OAFWMYHZYQIOQO-UHFFFAOYSA-N 0 0 444.535 4.803 3 0 IJAFRN O=C(C1CCCCC1)N1C[C@@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1 ZINC000061923175 563149488 /nfs/dbraw/zinc/14/94/88/563149488.db2.gz SVYKXKYTDDKNKY-UBFVSLLYSA-N 0 0 448.542 4.540 3 0 IJAFRN COc1cccc(CNc2nc3cc(-c4cccc(Cl)c4)sc3c(=O)n2C)c1OC ZINC000061927097 563150118 /nfs/dbraw/zinc/15/01/18/563150118.db2.gz VUONLWHWSZDJEK-UHFFFAOYSA-N 0 0 441.940 4.945 3 0 IJAFRN Cc1cccc(NC(=O)c2ccc(Cc3ccccc3)o2)c1N1CCC2(CC1)OCCO2 ZINC000062241971 563152180 /nfs/dbraw/zinc/15/21/80/563152180.db2.gz GWNXTVDEGCQLHU-UHFFFAOYSA-N 0 0 432.520 4.774 1 0 IJAFRN CSc1ccc(Cc2nn(CN3CCN(c4cccc(Cl)c4)CC3)c(=S)o2)cc1 ZINC000064436918 563153001 /nfs/dbraw/zinc/15/30/01/563153001.db2.gz INEYBEBAUJJLMO-UHFFFAOYSA-N 0 0 447.029 4.951 1 0 IJAFRN COc1cccc2c(C(=O)N3C[C@]4(C)CSCN4C[C@@H]3C)cn(CC3CCCCC3)c21 ZINC000064539460 563155061 /nfs/dbraw/zinc/15/50/61/563155061.db2.gz JXOFPSXKGPKZBB-AVRWGWEMSA-N 0 0 441.641 4.840 1 0 IJAFRN Cn1c2cc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)ccc2c2c1CN(C)CC2 ZINC000064573302 563156398 /nfs/dbraw/zinc/15/63/98/563156398.db2.gz XOGNUPKCWJCNPG-UHFFFAOYSA-N 0 0 433.939 4.550 1 0 IJAFRN CC[C@H](NC(=O)c1c2ccccc2nc(-c2cscn2)c1[S@](C)=O)c1ccccc1 ZINC000066113354 563159187 /nfs/dbraw/zinc/15/91/87/563159187.db2.gz XFWYDPLHKGMOKG-NOVUIFNWSA-N 0 0 435.574 4.977 1 0 IJAFRN COc1ccc2c(c1)[C@]1(OCCC=C[C@H]1C)C(=O)N2Cc1ccc(Br)cc1 ZINC000066139227 563159530 /nfs/dbraw/zinc/15/95/30/563159530.db2.gz LBJIXLIUXWZHEQ-QRQCRPRQSA-N 0 0 428.326 4.812 1 0 IJAFRN C[C@@]12CO[C@H](c3ccc(O)cc3)O[C@@H]1CC[C@@]1(C)[C@H]2CC[C@H]2C[C@@H]3C[C@@]21CC[C@]3(O)CO ZINC000072179931 563166664 /nfs/dbraw/zinc/16/66/64/563166664.db2.gz QXXWIRGFTIMWGL-WXAIGJAWSA-N 0 0 442.596 4.552 1 0 IJAFRN COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(C)cc3C)[C@H](c3ccncc3)[C@@H]1C2 ZINC000072183511 563167598 /nfs/dbraw/zinc/16/75/98/563167598.db2.gz KUIUWJIDHSFJEX-CJFMBICVSA-N 0 0 442.519 4.881 1 0 IJAFRN O=C([O-])C1C[NH+](Cc2ccc(-c3nc4ccc(Cc5ccccn5)cc4s3)c(F)c2)C1 ZINC000073157136 563169139 /nfs/dbraw/zinc/16/91/39/563169139.db2.gz HQSASLLCQVSOEJ-UHFFFAOYSA-N 0 0 433.508 4.605 1 0 IJAFRN Cc1noc(NC(=O)N2CCC3(C[C@H](c4ccc(OC(F)(F)F)cc4)CO3)CC2)c1C ZINC000073162073 563169534 /nfs/dbraw/zinc/16/95/34/563169534.db2.gz NNJXDRSXOJKIGY-INIZCTEOSA-N 0 0 439.434 4.761 1 0 IJAFRN Cc1ccccc1-n1c(C)nc2cc(N3C(=O)CS[C@H]3c3ccc(F)cc3)ccc2c1=O ZINC000073297809 563172155 /nfs/dbraw/zinc/17/21/55/563172155.db2.gz LZCKQEBARQACRS-VWLOTQADSA-N 0 0 445.519 4.920 1 0 IJAFRN O=C1CSC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(Br)cc2)=N1 ZINC000073315061 563172446 /nfs/dbraw/zinc/17/24/46/563172446.db2.gz BCGJQZHTJZOQHC-INIZCTEOSA-N 0 0 434.746 4.883 1 0 IJAFRN CCCCn1cc(C2=NS(=O)(=O)c3ccccc3N2)c2cc(Br)ccc21 ZINC000073351246 563172554 /nfs/dbraw/zinc/17/25/54/563172554.db2.gz FFFICHQFVVTOKB-UHFFFAOYSA-N 0 0 432.343 4.765 1 0 IJAFRN COc1ccc(Oc2c(Cl)cnn(CC(=O)c3ccc(Cl)cc3Cl)c2=O)cc1 ZINC000073389504 563172729 /nfs/dbraw/zinc/17/27/29/563172729.db2.gz DAIZAQYOXCJXEB-UHFFFAOYSA-N 0 0 439.682 4.887 1 0 IJAFRN CNc1nc2ccc(C)cc2c(NCc2ccc(C(=O)NCCc3ccc(F)cc3)cc2)n1 ZINC000084617923 563174495 /nfs/dbraw/zinc/17/44/95/563174495.db2.gz HNYYTPIJUOUJEA-UHFFFAOYSA-N 0 0 443.526 4.704 1 0 IJAFRN COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)c3ccccc3)cc2C1 ZINC000084653540 563175053 /nfs/dbraw/zinc/17/50/53/563175053.db2.gz PWTQQONBVWCLSR-NRFANRHFSA-N 0 0 441.936 4.893 1 0 IJAFRN COCC(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 ZINC000084707017 563176986 /nfs/dbraw/zinc/17/69/86/563176986.db2.gz ZOEVPGZKQFUFNZ-KRWDZBQOSA-N 0 0 446.334 4.822 1 0 IJAFRN Cn1cc2c(c1)c(OCC1CC[NH+](CCc3ccccc3C(=O)[O-])CC1)nc1ccccc21 ZINC000095575081 563185497 /nfs/dbraw/zinc/18/54/97/563185497.db2.gz DAQIUCFPMNHHQR-UHFFFAOYSA-N 0 0 443.547 4.758 1 0 IJAFRN CC(=O)N1CCC[C@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1 ZINC000095578570 563186784 /nfs/dbraw/zinc/18/67/84/563186784.db2.gz WWFTWZCLJUHLBP-IBGZPJMESA-N 0 0 440.503 4.707 1 0 IJAFRN CCOc1ccc(O)c([C@@H](CC(=O)N2C[C@H](C)C[C@H](C)C2)c2ccc3c(c2)OCO3)c1 ZINC000095593257 563190661 /nfs/dbraw/zinc/19/06/61/563190661.db2.gz WOYXKUQXIVXQOJ-QKLQHJQFSA-N 0 0 425.525 4.546 1 0 IJAFRN Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2(C)CCC2)c1C ZINC000095597231 563191794 /nfs/dbraw/zinc/19/17/94/563191794.db2.gz KRTBFYXJYSKEBY-UHFFFAOYSA-N 0 0 449.555 4.544 1 0 IJAFRN CN(CCOc1ccc([C@@H]2SCCC(=O)N2Cc2ccccc2)cc1)c1ccccn1 ZINC000096906205 563197581 /nfs/dbraw/zinc/19/75/81/563197581.db2.gz GXOXOBCKAMWNEK-VWLOTQADSA-N 0 0 433.577 4.761 1 0 IJAFRN CN(C(=O)c1cc(-c2ccccn2)[nH]n1)c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000096911643 563197825 /nfs/dbraw/zinc/19/78/25/563197825.db2.gz VHZKDDIQMBXKQV-UHFFFAOYSA-N 0 0 435.487 4.876 1 0 IJAFRN COc1cc2c(c(O)c1CC=C(C)C)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)O2 ZINC000014648304 571717398 /nfs/dbraw/zinc/71/73/98/571717398.db2.gz ZRRIYQXQQBEZOK-QGZVFWFLSA-N 0 0 428.481 4.642 1 0 endogenous,in-man IJAFRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 ZINC000118936861 571845021 /nfs/dbraw/zinc/84/50/21/571845021.db2.gz PZNPHSFXILSZTM-HTTQLWOXSA-N 0 0 432.645 4.765 1 0 endogenous,in-man IJAFRN C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 ZINC000118936859 571845064 /nfs/dbraw/zinc/84/50/64/571845064.db2.gz PZNPHSFXILSZTM-GFFAZKOXSA-N 0 0 432.645 4.765 1 0 endogenous,in-man IJAFRN C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000085551942 574416649 /nfs/dbraw/zinc/41/66/49/574416649.db2.gz NTIXPPFPXLYJCT-QBBVWAHGSA-N 0 0 436.677 4.525 1 0 endogenous,in-man IJAFRN CC(C)c1c2c(c(OC3CCCC3)c3c(=O)cc(CO)oc13)[C@H]1CCC[C@@](C)(O)[C@H]1O2 ZINC000085594421 291388235 /nfs/dbraw/zinc/38/82/35/291388235.db2.gz VUFLHAGYXKNOEC-VFRFXQOFSA-N 0 0 428.525 4.510 1 0 biogenic,in-vitro IJAFRN CCC[C@H](CO)[C@@H]1CC[C@](CCc2ccc(O)c(OC3CCCC3)c2)(OC(C)=O)C[C@H]1O ZINC000085627575 291389496 /nfs/dbraw/zinc/38/94/96/291389496.db2.gz VOEHSOIBDDULQV-HSQQEVOMSA-N 0 0 448.600 4.518 1 0 biogenic,in-vitro IJAFRN CC[C@H]1Cc2cc(O)ccc2-c2c(OC)cc3c(c21)C[C@@H](O)[C@@H](c1ccc(O)c(OC)c1)O3 ZINC000085568236 291390144 /nfs/dbraw/zinc/39/01/44/291390144.db2.gz ZOKGSPTXCVIQHH-LXCWDIJASA-N 0 0 448.515 4.869 1 0 biogenic,in-vitro IJAFRN COc1ccc(C(=O)[C@H]2CCCN(Cc3cccn3-c3ccc(Cl)cn3)C2)c(OC)c1 ZINC000012572563 523780149 /nfs/dbraw/zinc/78/01/49/523780149.db2.gz VMPRULWEVWCPNB-KRWDZBQOSA-N 0 0 439.943 4.638 3 0 IJAFRN COc1c(Cl)cc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl ZINC000000592940 562918419 /nfs/dbraw/zinc/91/84/19/562918419.db2.gz IYTBFRVLHPFFOH-UHFFFAOYSA-N 0 0 431.728 4.912 1 0 IJAFRN COc1cc(CCC[C@H](O)COc2cccc3c2[C@@]2(O)CCCCC[C@@H]32)cc(OC)c1 ZINC000001634628 562923374 /nfs/dbraw/zinc/92/33/74/562923374.db2.gz JDKJYJAISDYKKQ-FPDDQMOCSA-N 0 0 426.553 4.715 1 0 IJAFRN CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@@H]2CCCO2)cc1 ZINC000003947704 562939782 /nfs/dbraw/zinc/93/97/82/562939782.db2.gz OOYWJMMDIGXFRM-QFIPXVFZSA-N 0 0 435.568 4.687 1 0 IJAFRN CC1(C)[C@H](O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]3(C)OC(=O)C[C@H]12 ZINC000003978204 562940223 /nfs/dbraw/zinc/94/02/23/562940223.db2.gz NCNXULVCMORARX-JWKXCQPYSA-N 0 0 440.536 4.505 1 0 in-vitro IJAFRN CC(C)c1ccc(S(=O)(=O)c2nnn3c4ccsc4c(NC4CCCC4)nc23)cc1 ZINC000008589366 562951213 /nfs/dbraw/zinc/95/12/13/562951213.db2.gz JBNHYCPCSPBBMQ-UHFFFAOYSA-N 0 0 441.582 4.650 1 0 IJAFRN O=C(CN1C(=O)C(c2ccc(F)cc2)=NC12CCCCCC2)Nc1ccccc1Cl ZINC000008614244 562959575 /nfs/dbraw/zinc/95/95/75/562959575.db2.gz JCWRMNCGNLXZFW-UHFFFAOYSA-N 0 0 427.907 4.800 1 0 IJAFRN Cc1ccccc1CSC[C@@H]1Nc2ccc(C(=O)NCCc3ccccc3)cc2NC1=O ZINC000009490816 562972009 /nfs/dbraw/zinc/97/20/09/562972009.db2.gz QGDYBHBFPSUXNX-DEOSSOPVSA-N 0 0 445.588 4.634 3 0 IJAFRN CC(=O)c1ccc(C(=O)N2CCC[C@H](c3nc(SCc4ccccn4)ncc3C)C2)cc1 ZINC000011840202 562979550 /nfs/dbraw/zinc/97/95/50/562979550.db2.gz BAXFQELJKKZOEB-NRFANRHFSA-N 0 0 446.576 4.695 1 0 IJAFRN COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(Cl)cc32)cc1Cl ZINC000012360817 562981746 /nfs/dbraw/zinc/98/17/46/562981746.db2.gz VQGBWZQRGCCDCA-UHFFFAOYSA-N 0 0 433.339 4.518 1 0 IJAFRN O=C(OCCCc1ccc(F)cc1)[C@@H]1CCCN1C(=S)NC12CC3CC(CC(C3)C1)C2 ZINC000013441730 562986384 /nfs/dbraw/zinc/98/63/84/562986384.db2.gz IHROLJOBBNYECU-LFCNWEHWSA-N 0 0 444.616 4.609 1 0 IJAFRN O=[S@@](Cc1nccc(OCC(F)(F)C(F)(F)F)c1Cl)c1nc2cscc2[nH]1 ZINC000013448668 562987129 /nfs/dbraw/zinc/98/71/29/562987129.db2.gz NVFJSTDSUVGEGT-HHHXNRCGSA-N 0 0 445.822 4.557 1 0 IJAFRN CCCCC1=C(c2nn[nH]n2)[C@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 ZINC000013473496 562988431 /nfs/dbraw/zinc/98/84/31/562988431.db2.gz YIOPPRAUOBSFPG-QHCPKHFHSA-N 0 0 434.496 4.950 1 0 IJAFRN COc1ccc(OC)c(/C=C\c2ccc(OC)c(C(=O)NCCc3ccc(F)cc3)c2)c1 ZINC000013518027 562991146 /nfs/dbraw/zinc/99/11/46/562991146.db2.gz DDYOPFLYJRNNKB-YWEYNIOJSA-N 0 0 435.495 4.994 1 0 IJAFRN CCCOCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3 ZINC000013530091 562991949 /nfs/dbraw/zinc/99/19/49/562991949.db2.gz TUBADQUIXAKXCU-UHFFFAOYSA-N 0 0 440.543 4.918 1 0 IJAFRN CC(=O)Oc1cc2c(cc1Cl)[C@H](c1cccs1)C[C@]1(CC(C)(C)NC(=S)N1)O2 ZINC000013545840 562992796 /nfs/dbraw/zinc/99/27/96/562992796.db2.gz YOFHBVDWFCZESI-ZUOKHONESA-N 0 0 436.986 4.584 3 0 IJAFRN Cc1ccc([C@H](C)Nc2nccc(-c3c(-c4ccc(F)cc4)c(=O)n4n3CCC4)n2)cc1 ZINC000013560991 562994266 /nfs/dbraw/zinc/99/42/66/562994266.db2.gz LSXDMSPDXVTUDM-KRWDZBQOSA-N 0 0 429.499 4.798 1 0 IJAFRN CCN(CC)c1ccc(NC(=O)[C@@]2(NC(=O)OC(C)(C)C)CCc3ccccc3C2)cc1 ZINC000013586593 562995448 /nfs/dbraw/zinc/99/54/48/562995448.db2.gz GMZUGUZSLYBDIX-AREMUKBSSA-N 0 0 437.584 4.924 1 0 IJAFRN CCN(CC)c1ccc(NC(=O)[C@]2(NC(=O)OCC(C)C)CCc3ccccc3C2)cc1 ZINC000013586596 562995487 /nfs/dbraw/zinc/99/54/87/562995487.db2.gz YCQODYDMUXEBFQ-SANMLTNESA-N 0 0 437.584 4.781 1 0 IJAFRN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cc(F)cc(CN(O)C(N)=O)c1 ZINC000013604028 562997052 /nfs/dbraw/zinc/99/70/52/562997052.db2.gz JMMFBHFCUVNGKP-UHFFFAOYSA-N 0 0 439.365 4.657 1 0 IJAFRN O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(Cl)cc1 ZINC000013608784 562997572 /nfs/dbraw/zinc/99/75/72/562997572.db2.gz SKBHXKCNFXTHOX-OWOJBTEDSA-N 0 0 438.786 4.755 1 0 IJAFRN Cc1cccc(NC(=O)Nc2ccc(-c3c(CCCO)sc4ncnc(N)c43)cc2)c1 ZINC000013673674 563000234 /nfs/dbraw/zinc/00/02/34/563000234.db2.gz QFPRMYTURWHCEE-UHFFFAOYSA-N 0 0 433.537 4.818 1 0 IJAFRN O=C([O-])C1C[NH+](Cc2ccc(-c3noc(-c4ccc([C@@H]5CCC(F)(F)C5)cc4)n3)cc2)C1 ZINC000013673906 563000305 /nfs/dbraw/zinc/00/03/05/563000305.db2.gz QIPIWIXFCSCVEI-LJQANCHMSA-N 0 0 439.462 4.823 1 0 IJAFRN O=C(OCc1ccccc1)c1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1 ZINC000013677186 563000632 /nfs/dbraw/zinc/00/06/32/563000632.db2.gz RWNKVYAEUXFBQE-UHFFFAOYSA-N 0 0 441.483 4.654 1 0 IJAFRN COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)C[N@@H+]2Cc2ccc(F)cc2)cc1 ZINC000013746853 563004034 /nfs/dbraw/zinc/00/40/34/563004034.db2.gz FYBWTVIWGXJCAT-GVXSCFBNSA-N 0 0 449.478 4.605 1 0 IJAFRN CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@H](Cc2nn[nH]n2)c2ccccc2)cc1 ZINC000013756131 563004397 /nfs/dbraw/zinc/00/43/97/563004397.db2.gz YKULJYOAFRYMJP-JOCHJYFZSA-N 0 0 437.551 4.547 1 0 IJAFRN COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2CC2CCCCCC2)cc1 ZINC000013761534 563005212 /nfs/dbraw/zinc/00/52/12/563005212.db2.gz VZYMQNGHMAKWDO-SANMLTNESA-N 0 0 436.504 4.940 1 0 IJAFRN COc1ccc(NC(=O)N2CCc3nc(-c4ccccc4)c4c(c3C2)CO[C@@H](C)C4)cc1 ZINC000013817436 563009568 /nfs/dbraw/zinc/00/95/68/563009568.db2.gz OQIIMLZJQCIFFL-KRWDZBQOSA-N 0 0 429.520 4.809 1 0 IJAFRN CCCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)OC)c(C)n1 ZINC000013826899 563010573 /nfs/dbraw/zinc/01/05/73/563010573.db2.gz MUSXBIJEYLWDHR-UHFFFAOYSA-N 0 0 443.507 4.555 1 0 IJAFRN CCCCc1nc(C)nc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn21 ZINC000013861640 563012829 /nfs/dbraw/zinc/01/28/29/563012829.db2.gz JSACDKQIMRTCRZ-UHFFFAOYSA-N 0 0 438.528 4.652 1 0 IJAFRN CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4cc[nH]c4c3)c(Cl)c2)CC1 ZINC000013862552 563013031 /nfs/dbraw/zinc/01/30/31/563013031.db2.gz MSANEFFUSIOKNH-XVNBXDOJSA-N 0 0 439.968 4.676 1 0 IJAFRN FC(F)(F)Oc1cccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)c1 ZINC000014946599 563015455 /nfs/dbraw/zinc/01/54/55/563015455.db2.gz WJXBQYDWJOKVFV-UHFFFAOYSA-N 0 0 427.386 4.954 1 0 IJAFRN COc1ccc(C(=O)c2c3cc(N4CCOCC4)ccc3oc2-c2cccc(C)c2)cn1 ZINC000015934072 563018430 /nfs/dbraw/zinc/01/84/30/563018430.db2.gz OCBAGFKEHPZXCI-UHFFFAOYSA-N 0 0 428.488 4.879 3 0 IJAFRN CC1(C)CCC(=O)N2CC[C@H]3C[C@H](OC(=O)Nc4ccc(Br)cc4)C[C@@H]1[C@H]32 ZINC000015937352 563019212 /nfs/dbraw/zinc/01/92/12/563019212.db2.gz NTAHSNSELTXPHG-KUZCPNRJSA-N 0 0 435.362 4.813 3 0 IJAFRN COc1cccc([C@@H]2c3cc4c(cc3O[C@H](N3CCCC3)[C@H]2c2ccccc2)OCO4)c1O ZINC000017250847 563021842 /nfs/dbraw/zinc/02/18/42/563021842.db2.gz SXAHPUYYJNJKLC-WEWMWRJBSA-N 0 0 445.515 4.860 1 0 IJAFRN O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccs1 ZINC000022927410 563026176 /nfs/dbraw/zinc/02/61/76/563026176.db2.gz HHNUTHAYVBAEAL-UHFFFAOYSA-N 0 0 434.605 4.745 1 0 IJAFRN COC(=O)CC/C=C\CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C[C@@](C)(O)CCC1CCCCC1 ZINC000025966243 563027716 /nfs/dbraw/zinc/02/77/16/563027716.db2.gz VQSHWQPCRVSPCR-JDYIBPAASA-N 0 0 434.617 4.900 1 0 IJAFRN COC(=O)[C@H](Cc1ccccc1)Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1 ZINC000026274447 563030531 /nfs/dbraw/zinc/03/05/31/563030531.db2.gz PCVLQLQJWTZORF-JOCHJYFZSA-N 0 0 444.531 4.917 1 0 IJAFRN CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C(C)C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 ZINC000026379869 563031345 /nfs/dbraw/zinc/03/13/45/563031345.db2.gz DGUFEUXWCGWGJS-VYCKDDRBSA-N 0 0 434.617 4.912 1 0 IJAFRN CCOc1cc2c(cc1OC(C)=O)C(=O)CC[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]21 ZINC000026478885 563032237 /nfs/dbraw/zinc/03/22/37/563032237.db2.gz POGDKUSBXXONQZ-MNWJQDMVSA-N 0 0 428.525 4.829 1 0 IJAFRN COc1ccc(-c2ccc(S(=O)(=O)N(Cc3c[nH]cn3)C(C(C)C)C(C)C)cc2)cc1 ZINC000026643972 563034457 /nfs/dbraw/zinc/03/44/57/563034457.db2.gz HQIYJMKZYLHNIB-UHFFFAOYSA-N 0 0 441.597 4.957 1 0 IJAFRN CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCC(C)(C)[C@@H]1SC(=O)c1ccccc1 ZINC000027414317 563041927 /nfs/dbraw/zinc/04/19/27/563041927.db2.gz QUMQORUHTNABBO-GBESFXJTSA-N 0 0 431.598 4.698 1 0 IJAFRN CCN(CC)c1ccc(NC(=O)[C@@]2(C(=O)NCCC(C)C)CCc3ccccc3C2)cc1 ZINC000028350787 563053211 /nfs/dbraw/zinc/05/32/11/563053211.db2.gz DXWIFVKXTXDEED-MHZLTWQESA-N 0 0 435.612 4.809 1 0 IJAFRN CCCC[C@H](NC(=O)O[C@H](CC)Cc1ccccc1)C(=O)c1nc(C(=O)OCC)cs1 ZINC000028358726 563053457 /nfs/dbraw/zinc/05/34/57/563053457.db2.gz WEZOJXAQMUROHO-MSOLQXFVSA-N 0 0 446.569 4.809 1 0 IJAFRN Cc1nn(Cc2ccccc2)c(=O)c2nc(-c3ccncc3)n3nc(-c4ccccc4)cc3c12 ZINC000028524344 563056443 /nfs/dbraw/zinc/05/64/43/563056443.db2.gz XDKGDLIWXRCMJI-UHFFFAOYSA-N 0 0 444.498 4.525 1 0 IJAFRN COCc1ccsc1C(=CCC[NH+]1CCC(C(=O)[O-])CC1)c1sccc1COC ZINC000028565716 563058114 /nfs/dbraw/zinc/05/81/14/563058114.db2.gz IXRMBKDYRQEOAP-UHFFFAOYSA-N 0 0 435.611 4.721 1 0 IJAFRN CC(=O)Nc1ccc(C2(c3ccc(NC(C)=O)cc3)C(=O)Nc3c2ccc(Cl)c3C)cc1 ZINC000028883960 563067896 /nfs/dbraw/zinc/06/78/96/563067896.db2.gz OMMBSVBYABWIBP-UHFFFAOYSA-N 0 0 447.922 4.852 1 0 IJAFRN CC(=O)Nc1cccc(COc2cccc(-c3nc(C4CCC4)n4ccnc(N)c34)c2)c1 ZINC000028885633 563068059 /nfs/dbraw/zinc/06/80/59/563068059.db2.gz LRDATYQQOZBUTB-UHFFFAOYSA-N 0 0 427.508 4.783 1 0 IJAFRN c1ccc2c(c1)cncc2-c1cnc2n[nH]c(-c3nc4cc(N5CCOCC5)ccc4[nH]3)c2c1 ZINC000028950076 563069534 /nfs/dbraw/zinc/06/95/34/563069534.db2.gz UQABTPYYEALKPO-UHFFFAOYSA-N 0 0 447.502 4.553 1 0 IJAFRN O=c1cc(C(F)(F)F)c2c(ccc3c2OC[C@@H](Cc2ccccc2)N3CC(F)(F)F)[nH]1 ZINC000028953803 563070030 /nfs/dbraw/zinc/07/00/30/563070030.db2.gz OZCWLRIIYUZOSU-CYBMUJFWSA-N 0 0 442.359 4.919 1 0 IJAFRN C[C@]1(c2ccc(I)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O ZINC000028978372 563071463 /nfs/dbraw/zinc/07/14/63/563071463.db2.gz ICQDNANFHUWEGW-MRXNPFEDSA-N 0 0 446.071 4.691 1 0 IJAFRN Cc1cc(NC(=O)O[C@H]2CCOC2)nn1Cc1cc(Cl)ccc1OCc1ccccc1 ZINC000029043459 563072340 /nfs/dbraw/zinc/07/23/40/563072340.db2.gz JANYWEJCJDVQDY-FQEVSTJZSA-N 0 0 441.915 4.810 1 0 IJAFRN COc1ccc(N(C)C(=O)/C=C2\c3nc4ccccc4cc3C(=O)N2c2ccccc2)cc1 ZINC000029058592 563073602 /nfs/dbraw/zinc/07/36/02/563073602.db2.gz OBMGGOPVPIOPKV-JJIBRWJFSA-N 0 0 435.483 4.908 1 0 IJAFRN CCc1ccc(NC(=O)Cc2cs/c(=N\c3ccc(Br)cc3F)n2C)cc1 ZINC000029124802 563074197 /nfs/dbraw/zinc/07/41/97/563074197.db2.gz MCFIJQWSRRVCDK-GFMRDNFCSA-N 0 0 448.361 4.964 1 0 IJAFRN CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c21 ZINC000029128278 563075109 /nfs/dbraw/zinc/07/51/09/563075109.db2.gz DPNUTJPFIIVWDO-UHFFFAOYSA-N 0 0 429.362 4.819 1 0 IJAFRN COC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)n1 ZINC000029136238 563076354 /nfs/dbraw/zinc/07/63/54/563076354.db2.gz TWZQDWXRNXOOPZ-UHFFFAOYSA-N 0 0 442.471 4.918 1 0 IJAFRN CNC(=S)N(O)[C@@H](C)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc21 ZINC000029407532 563079633 /nfs/dbraw/zinc/07/96/33/563079633.db2.gz TXKWHLUEDIEYKP-ZDUSSCGKSA-N 0 0 431.945 4.557 1 0 IJAFRN COc1c2c(c3c(c1OC)CCN(C(=O)C(c1ccccc1)c1ccccc1)C3)CCC2 ZINC000033824238 563084773 /nfs/dbraw/zinc/08/47/73/563084773.db2.gz DVEVVOWKTKHXTA-UHFFFAOYSA-N 0 0 427.544 4.909 1 0 IJAFRN Cn1nc(N)c2c1nccc2-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000034661616 563086861 /nfs/dbraw/zinc/08/68/61/563086861.db2.gz KROLCVQARUUHNV-UHFFFAOYSA-N 0 0 426.402 4.880 1 0 IJAFRN C[NH+](C)CCN1c2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)[O-])cc3n2CC1=O ZINC000035001412 563088714 /nfs/dbraw/zinc/08/87/14/563088714.db2.gz UPBZUQDYPCFXDY-UHFFFAOYSA-N 0 0 445.563 4.962 1 0 IJAFRN C[C@@H]1CC(n2c3ccccc3oc2=O)C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1 ZINC000036286463 563092544 /nfs/dbraw/zinc/09/25/44/563092544.db2.gz QZRRAORQYWPWHA-VXGBXAGGSA-N 0 0 434.323 4.738 1 0 IJAFRN O=C(c1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12)[C@@H]1CS[C@H](c2cccnc2)N1 ZINC000036331913 563092923 /nfs/dbraw/zinc/09/29/23/563092923.db2.gz SWJNPQAXPDRSOX-NZQKXSOJSA-N 0 0 447.947 4.965 1 0 IJAFRN CNC(=O)Nc1snc(S[C@@H](c2ccccc2)c2ccc(Cl)cc2)c1C(N)=O ZINC000036348944 563093087 /nfs/dbraw/zinc/09/30/87/563093087.db2.gz MVNXGVRGJAIDMD-HNNXBMFYSA-N 0 0 432.958 4.528 1 0 IJAFRN CCOC(=O)CC(=O)Nc1ncnc2c1[C@H](c1ccccc1)c1c(ccc3ccccc31)O2 ZINC000036379121 563093601 /nfs/dbraw/zinc/09/36/01/563093601.db2.gz FWBDHQIVHNXWEU-JOCHJYFZSA-N 0 0 439.471 4.807 3 0 IJAFRN O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)[nH]c1=O ZINC000038149584 563096548 /nfs/dbraw/zinc/09/65/48/563096548.db2.gz UVSLDOYFNVIHHP-UHFFFAOYSA-N 0 0 427.304 4.727 1 0 IJAFRN CC1=C(C(=O)NCCc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 ZINC000038449916 563097770 /nfs/dbraw/zinc/09/77/70/563097770.db2.gz ZHRWRCCZDJAUCZ-OAQYLSRUSA-N 0 0 427.335 4.838 1 0 IJAFRN COc1cc(OC)c2c(c1I)CC(C)(C)N(Cc1ccccc1)C2 ZINC000038732688 563098268 /nfs/dbraw/zinc/09/82/68/563098268.db2.gz WUJOBELBJBFXHW-UHFFFAOYSA-N 0 0 437.321 4.645 1 0 IJAFRN C[C@H](NC1=NC(=O)[C@](C)(c2ccc(C(=O)NC3CCCC3)cc2)S1)c1ccc(F)cc1 ZINC000040380575 563099719 /nfs/dbraw/zinc/09/97/19/563099719.db2.gz IMPHNPDXLUQXTE-OWJWWREXSA-N 0 0 439.556 4.694 1 0 IJAFRN COC(=O)[C@](C)([C@@H]1CCCc2c([nH]c3ccc(Cl)cc32)C1)S(=O)(=O)c1ccccc1 ZINC000040391534 563099851 /nfs/dbraw/zinc/09/98/51/563099851.db2.gz FZNDNNQWEAOJGE-CMJOXMDJSA-N 0 0 445.968 4.722 1 0 IJAFRN Cc1c(C(=O)NCCOc2ccccc2F)cnc2c(-c3ccc(C(C)C)cc3)cnn21 ZINC000040422156 563102428 /nfs/dbraw/zinc/10/24/28/563102428.db2.gz HPMAULOMROHVND-UHFFFAOYSA-N 0 0 432.499 4.776 1 0 IJAFRN CCOC(=O)c1sc2c(c1N)S(=O)(=O)c1cc(Cl)ccc1N2c1ccccc1 ZINC000040424220 563102881 /nfs/dbraw/zinc/10/28/81/563102881.db2.gz DWDVMIFHPKLJTG-UHFFFAOYSA-N 0 0 434.926 4.776 1 0 IJAFRN CCC[C@H]1OC(=O)[C@]2(S(=O)(=O)c3ccccc3)C/C=C\CCCCCCOCC[C@H]12 ZINC000040425323 563103042 /nfs/dbraw/zinc/10/30/42/563103042.db2.gz GODWUQFSMDOQGQ-WGYZNAEPSA-N 0 0 434.598 4.858 1 0 IJAFRN O=C(NC(=S)Nc1nc2ccc(Br)cc2s1)c1ccccc1Cl ZINC000040430288 563103367 /nfs/dbraw/zinc/10/33/67/563103367.db2.gz NLBJCEAALVDHNE-UHFFFAOYSA-N 0 0 426.748 4.839 1 0 IJAFRN COc1cc(OCc2ccncc2)c(C(=O)Nc2ccccc2C(F)(F)F)cc1OC ZINC000040766662 563106653 /nfs/dbraw/zinc/10/66/53/563106653.db2.gz VPUGLPFISCVQOW-UHFFFAOYSA-N 0 0 432.398 4.949 1 0 IJAFRN CN(CCF)C(=O)c1cc2ccccc2c(-c2ccccc2I)n1 ZINC000040829323 563107061 /nfs/dbraw/zinc/10/70/61/563107061.db2.gz LFVJMFQMHNDNDX-UHFFFAOYSA-N 0 0 434.252 4.548 1 0 IJAFRN COc1ccc(N(Cc2csc(-c3ccccc3)n2)S(=O)(=O)c2ccccn2)cc1 ZINC000040859899 563107899 /nfs/dbraw/zinc/10/78/99/563107899.db2.gz YXQWPYONLPPHHE-UHFFFAOYSA-N 0 0 437.546 4.609 1 0 IJAFRN O[C@@H](CN1CCN(C/C=C/c2ccccc2)CC1)CN1c2ccccc2Oc2ccccc21 ZINC000040860675 563107986 /nfs/dbraw/zinc/10/79/86/563107986.db2.gz RYTCLXFCMJDUJD-DDVUFSRBSA-N 0 0 441.575 4.622 1 0 IJAFRN COc1cc([C@H]2SCC(=O)N2CCC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC ZINC000040873329 563109188 /nfs/dbraw/zinc/10/91/88/563109188.db2.gz WMKTXIZTDHHJSP-DJKMCGLWSA-N 0 0 431.598 4.893 1 0 IJAFRN COc1ccc(CSc2nc(Cc3ccccc3Br)c(C)c(=O)[nH]2)cc1 ZINC000040914062 563111207 /nfs/dbraw/zinc/11/12/07/563111207.db2.gz WQCJXNHSDUONRF-UHFFFAOYSA-N 0 0 431.355 4.733 1 0 IJAFRN Cc1cc(C)n2nc(S[C@@H](C)c3nnc(SCc4ccc(Cl)cc4)o3)nc2n1 ZINC000040916185 563111371 /nfs/dbraw/zinc/11/13/71/563111371.db2.gz KSRWOTRRPVBAFF-LBPRGKRZSA-N 0 0 432.962 4.923 1 0 IJAFRN COC(=O)/C(C(=O)Nc1nccs1)=C1/SC=C(c2ccccc2)N1c1ccccc1 ZINC000040918890 563111957 /nfs/dbraw/zinc/11/19/57/563111957.db2.gz VEDDFXAHKSBKRI-CZIZESTLSA-N 0 0 435.530 4.718 1 0 IJAFRN COc1cc(OC)cc([C@@H]2c3ccc(OCc4ccccc4)cc3NC3=COC(=O)C32)c1 ZINC000040938754 563113271 /nfs/dbraw/zinc/11/32/71/563113271.db2.gz BKXVMMGJUGJPIE-XMMPIXPASA-N 0 0 429.472 4.651 1 0 IJAFRN COc1ccc(NC(=O)c2cc3ccc(OCc4ccc(F)cc4)cc3oc2=O)cc1OC ZINC000040940617 563113510 /nfs/dbraw/zinc/11/35/10/563113510.db2.gz ZKGPIRPNFSOEPA-UHFFFAOYSA-N 0 0 449.434 4.781 1 0 IJAFRN CCOC(=O)C[C@@H]1c2cc(-c3cccc4ccccc43)ccc2OC(N)=C1C(=O)OCC ZINC000043023784 563117358 /nfs/dbraw/zinc/11/73/58/563117358.db2.gz CQKIOQRVOQLLHW-OAQYLSRUSA-N 0 0 431.488 4.669 1 0 IJAFRN O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(OCCCN2CCOCC2)c1 ZINC000043075070 563118248 /nfs/dbraw/zinc/11/82/48/563118248.db2.gz WJWOHQXQFPUUDU-UHFFFAOYSA-N 0 0 441.425 4.590 1 0 IJAFRN COc1cc2c(cc1COc1ccccc1)CCN1Cc3cc(OC)c(OC)cc3C[C@H]21 ZINC000045193391 563124049 /nfs/dbraw/zinc/12/40/49/563124049.db2.gz RDDDROIEZBDPPR-XMMPIXPASA-N 0 0 431.532 4.947 1 0 IJAFRN Cc1cccc2[nH]c(-c3ccc(-c4ccc(C(=O)NCCc5cn(C)cn5)cc4)s3)nc21 ZINC000045201672 563124787 /nfs/dbraw/zinc/12/47/87/563124787.db2.gz NHUKQHGGMSKDIU-UHFFFAOYSA-N 0 0 441.560 4.973 1 0 IJAFRN O=C(CONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cccc(Cl)c1 ZINC000045335447 563131288 /nfs/dbraw/zinc/13/12/88/563131288.db2.gz AHPYDNLHWFSPOM-UHFFFAOYSA-N 0 0 440.727 4.678 1 0 IJAFRN COc1ccc(OCCNC(=O)c2cnc3c(-c4ccc(C(C)C)cc4)cnn3c2C)cc1 ZINC000045498673 563134717 /nfs/dbraw/zinc/13/47/17/563134717.db2.gz FTSIUZDOPLPOOA-UHFFFAOYSA-N 0 0 444.535 4.646 1 0 IJAFRN CC[C@H]1Cc2n[nH]cc2[C@@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000049067830 563137362 /nfs/dbraw/zinc/13/73/62/563137362.db2.gz FNVZIUZHHCMTFP-OXJNMPFZSA-N 0 0 436.364 4.832 1 0 IJAFRN CSc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1 ZINC000049073445 563137959 /nfs/dbraw/zinc/13/79/59/563137959.db2.gz CLUSJXSTPWYKAM-NTCAYCPXSA-N 0 0 427.529 4.819 1 0 IJAFRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc2cccc(C)c2nc1Cl ZINC000049785130 563139675 /nfs/dbraw/zinc/13/96/75/563139675.db2.gz ICOWOSVJHHRRFN-UHFFFAOYSA-N 0 0 428.916 4.558 1 0 IJAFRN Cc1cc(=O)oc2c1ccc(OC(C)C)c2[C@H](C)OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000049808066 563140245 /nfs/dbraw/zinc/14/02/45/563140245.db2.gz TVXFFXUXPMKKMK-CZCIIYHRSA-N 0 0 442.508 4.615 1 0 IJAFRN COc1ccc2ncn(-c3cc(O[C@@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2c1 ZINC000056834415 563142706 /nfs/dbraw/zinc/14/27/06/563142706.db2.gz YWNUJKWNTHEOIR-LBPRGKRZSA-N 0 0 427.913 4.988 1 0 IJAFRN CC[C@@H]1CCCCN1C(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 ZINC000058502103 563143671 /nfs/dbraw/zinc/14/36/71/563143671.db2.gz JIKLNGYWLDDBOL-VPHKFGTKSA-N 0 0 436.552 4.589 1 0 IJAFRN COc1cc(F)ccc1-c1cccc(Cn2ccc3ccc(NC(=O)C(C)(C)CO)cc32)n1 ZINC000058590541 563145444 /nfs/dbraw/zinc/14/54/44/563145444.db2.gz KVEBRGSWEKDCPX-UHFFFAOYSA-N 0 0 447.510 4.856 1 0 IJAFRN O=c1cc(Cn2c3nccc(C(F)(F)F)c3nc2C2CCC2)c2ccc(F)c(F)c2[nH]1 ZINC000059097372 563146237 /nfs/dbraw/zinc/14/62/37/563146237.db2.gz NFSSFKOELUCPHD-UHFFFAOYSA-N 0 0 434.368 4.886 1 0 IJAFRN CC(=O)Nc1cc(-c2ccccc2Cl)cn2c(-c3ccc(S(C)(=O)=O)cc3)cnc12 ZINC000061895928 563147260 /nfs/dbraw/zinc/14/72/60/563147260.db2.gz UFWHRRKWNKTEFO-UHFFFAOYSA-N 0 0 439.924 4.684 3 0 IJAFRN CN(C)c1ccc(-c2ccnc3c2C[C@@](C)(C(=O)Nc2ccc(F)c(Cl)c2)O3)cc1 ZINC000061896433 563147417 /nfs/dbraw/zinc/14/74/17/563147417.db2.gz WOSSHACUCCAMSO-QHCPKHFHSA-N 0 0 425.891 4.939 3 0 IJAFRN CC(=O)Nc1cc(-c2cccc(C(=O)N(C)C)c2)cn2c(-c3ccc(C(C)=O)cc3)cnc12 ZINC000061896962 563147489 /nfs/dbraw/zinc/14/74/89/563147489.db2.gz QDECBRRNTIFBRY-UHFFFAOYSA-N 0 0 440.503 4.531 3 0 IJAFRN COc1ccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)C3CCCCC3)on2)c(C)c1 ZINC000061897476 563147595 /nfs/dbraw/zinc/14/75/95/563147595.db2.gz BVZNYNPCTQHQSK-OAQYLSRUSA-N 0 0 425.529 4.878 3 0 IJAFRN O=C(NCc1cccnc1)c1cc([C@@H]2CCCCN2C(=O)c2ccc3ccccc3c2)on1 ZINC000061908560 563149040 /nfs/dbraw/zinc/14/90/40/563149040.db2.gz VRLNKFWPPPWJGE-QHCPKHFHSA-N 0 0 440.503 4.520 3 0 IJAFRN CC(=O)Nc1cccc(-c2cc(NC(C)=O)c3ncc(-c4cccc(C(C)=O)c4)n3c2)c1 ZINC000061927019 563150127 /nfs/dbraw/zinc/15/01/27/563150127.db2.gz NKXVPMODLUWJOD-UHFFFAOYSA-N 0 0 426.476 4.788 3 0 IJAFRN CCOC(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)n(Cc2ccccc2)n1 ZINC000061931516 563150773 /nfs/dbraw/zinc/15/07/73/563150773.db2.gz SFOMKKHGXOBXBO-UHFFFAOYSA-N 0 0 446.532 4.792 3 0 IJAFRN O=C(CSc1nc2cccc(F)c2c(=O)n1-c1ccccc1)Nc1ccc2c(c1)CCC2 ZINC000061945377 563151180 /nfs/dbraw/zinc/15/11/80/563151180.db2.gz QOLRMNYRLYWJNF-UHFFFAOYSA-N 0 0 445.519 4.744 3 0 IJAFRN Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(F)cc3C(=O)N12 ZINC000061958704 563151924 /nfs/dbraw/zinc/15/19/24/563151924.db2.gz JRUAHNWIPRCMJO-MBPYSEENSA-N 0 0 442.490 4.834 3 0 IJAFRN O=C([O-])C1CC[NH+]([C@@H]2CC[C@]3(C2)c2ccccc2Oc2ccc(Cl)cc2C3=O)CC1 ZINC000064390549 563152800 /nfs/dbraw/zinc/15/28/00/563152800.db2.gz OSWDQWCAAIWPDM-OSPHWJPCSA-N 0 0 425.912 4.916 1 0 IJAFRN CCOC(=O)Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000064526956 563154432 /nfs/dbraw/zinc/15/44/32/563154432.db2.gz JRQPINYVBYIBSA-UHFFFAOYSA-N 0 0 428.120 4.896 1 0 IJAFRN O=C(Nc1cccc(Br)c1)Nc1cccn(Cc2ccccc2Cl)c1=O ZINC000064527585 563154597 /nfs/dbraw/zinc/15/45/97/563154597.db2.gz XHKWPBNILHLDFJ-UHFFFAOYSA-N 0 0 432.705 4.957 1 0 IJAFRN O=c1cc(CO)oc([C@H](c2c3ccccc3[nH]c2-c2ccccc2)c2ccccc2O)c1O ZINC000064559543 563156071 /nfs/dbraw/zinc/15/60/71/563156071.db2.gz JYDCZKZXEGBDOI-DEOSSOPVSA-N 0 0 439.467 4.872 1 0 IJAFRN C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000066102752 563158578 /nfs/dbraw/zinc/15/85/78/563158578.db2.gz DYVCWIDNNCVUOG-RLEOXEHWSA-N 0 0 431.661 4.672 1 0 IJAFRN O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)[C@H](c1ccccc1)N1CCOCC1 ZINC000071318900 563162116 /nfs/dbraw/zinc/16/21/16/563162116.db2.gz XDSJAVODDBBULW-QHCPKHFHSA-N 0 0 434.923 4.583 1 0 IJAFRN O=C(NC1CCCCC1)NC1CCN([C@H](c2ccc(Cl)cc2)c2cccnc2)CC1 ZINC000072104500 563162939 /nfs/dbraw/zinc/16/29/39/563162939.db2.gz WTGBDGNJKDGONP-HSZRJFAPSA-N 0 0 426.992 4.921 1 0 IJAFRN COc1ccc(NC(=O)C[C@@H]2C(=O)N(CCc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 ZINC000072137815 563164270 /nfs/dbraw/zinc/16/42/70/563164270.db2.gz GUDDUGPDVORUFR-OZXSUGGESA-N 0 0 442.559 4.584 1 0 IJAFRN COc1ccccc1NC(=O)N1CCC(c2noc(-c3ccc4ccccc4n3)n2)CC1 ZINC000072141251 563164625 /nfs/dbraw/zinc/16/46/25/563164625.db2.gz CHSSTCKOYUYIGC-UHFFFAOYSA-N 0 0 429.480 4.705 1 0 IJAFRN COc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000072175682 563165490 /nfs/dbraw/zinc/16/54/90/563165490.db2.gz WMSPVMIRJJKKEX-UHFFFAOYSA-N 0 0 444.984 4.906 1 0 IJAFRN C[C@@]1([C@H](O)c2ccc(F)cc2)OC(=S)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O ZINC000072177473 563166045 /nfs/dbraw/zinc/16/60/45/563166045.db2.gz AJMHIODQRJCHJZ-PBHICJAKSA-N 0 0 433.810 4.638 1 0 IJAFRN COP(=O)(OC)[C@@H](NC(=O)COc1ccc(Cl)cc1Cl)c1ccc(C)cc1 ZINC000073220171 563170567 /nfs/dbraw/zinc/17/05/67/563170567.db2.gz WLLYCBXJMUNFII-GOSISDBHSA-N 0 0 432.240 4.982 1 0 IJAFRN CC(C)N(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1)S(C)(=O)=O ZINC000072181276 563167110 /nfs/dbraw/zinc/16/71/10/563167110.db2.gz DRDUZQHVFDFHIY-UHFFFAOYSA-N 0 0 442.589 4.640 1 0 IJAFRN O=C(Oc1ccccc1)N1CCN([C@@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 ZINC000072186279 563168310 /nfs/dbraw/zinc/16/83/10/563168310.db2.gz DLRBXZGGFGMISO-QFIPXVFZSA-N 0 0 425.891 4.780 1 0 IJAFRN CCCCN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000073157387 563169227 /nfs/dbraw/zinc/16/92/27/563169227.db2.gz KATLJCLBORPTAD-UHFFFAOYSA-N 0 0 445.581 4.879 1 0 IJAFRN O=C1N[C@@]2(C[C@@H]2c2ccc3cccc(OCc4ccccc4)c3n2)C(=O)N1Cc1ccccc1 ZINC000073223961 563170982 /nfs/dbraw/zinc/17/09/82/563170982.db2.gz DRXHITHUSFVOHU-SKCUWOTOSA-N 0 0 449.510 4.792 1 0 IJAFRN Cc1ccccc1-n1c(C)nc2cc(N3C(=O)CS[C@H]3c3ccccc3)ccc2c1=O ZINC000073297801 563172148 /nfs/dbraw/zinc/17/21/48/563172148.db2.gz WCPKURHPMBIAJA-VWLOTQADSA-N 0 0 427.529 4.781 1 0 IJAFRN O=C([O-])C[NH2+]CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1 ZINC000082155964 563173624 /nfs/dbraw/zinc/17/36/24/563173624.db2.gz VORCSLWLKKFQHC-UHFFFAOYSA-N 0 0 447.535 4.794 1 0 IJAFRN CN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)Cc1ccccc1C(=O)O2 ZINC000084596635 563174136 /nfs/dbraw/zinc/17/41/36/563174136.db2.gz HOYPAJGPUOBEMZ-UHFFFAOYSA-N 0 0 448.498 4.570 1 0 IJAFRN CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc43)cc2OC)n[nH]1 ZINC000084617783 563174438 /nfs/dbraw/zinc/17/44/38/563174438.db2.gz OFGUFFNSCXNTNV-UHFFFAOYSA-N 0 0 432.480 4.511 1 0 IJAFRN CCOC(=O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1 ZINC000084690716 563176544 /nfs/dbraw/zinc/17/65/44/563176544.db2.gz WKPXBRXYHLEYBZ-UHFFFAOYSA-N 0 0 437.525 4.520 1 0 IJAFRN CS(=O)(=O)c1ccc2c(c1)c(Cc1ccc(Cl)cc1)cn2C[C@H](O)CC(F)(F)F ZINC000084705208 563176840 /nfs/dbraw/zinc/17/68/40/563176840.db2.gz LPYNIBMOBYGWDI-MRXNPFEDSA-N 0 0 445.890 4.602 1 0 IJAFRN COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)OCC(C)C)cc2C1 ZINC000084710745 563177316 /nfs/dbraw/zinc/17/73/16/563177316.db2.gz DTHPBRQBWKYZML-IBGZPJMESA-N 0 0 437.945 4.845 1 0 IJAFRN CN(C)C(=O)c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 ZINC000084730812 563178549 /nfs/dbraw/zinc/17/85/49/563178549.db2.gz AMCLGXSTNAYPRR-FQEVSTJZSA-N 0 0 442.519 4.850 1 0 IJAFRN CS(=O)(=O)c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 ZINC000084739712 563179002 /nfs/dbraw/zinc/17/90/02/563179002.db2.gz RJLNLVYAPQUXHT-SFHVURJKSA-N 0 0 449.532 4.551 1 0 IJAFRN O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OC[C@H]2c1ccccc1 ZINC000095552403 563180872 /nfs/dbraw/zinc/18/08/72/563180872.db2.gz BZGHRPJJDHHINJ-NGSVYCESSA-N 0 0 440.543 4.682 1 0 IJAFRN O=C(Nc1cccc(Cl)c1)[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccccc1F ZINC000095563793 563183008 /nfs/dbraw/zinc/18/30/08/563183008.db2.gz IAEHCQDRNLEWLL-FQEVSTJZSA-N 0 0 444.915 4.628 1 0 IJAFRN O=C(c1ccc(F)cc1Cl)N1CCn2c(nnc2-c2cccc(Cl)c2Cl)C1 ZINC000095565223 563183239 /nfs/dbraw/zinc/18/32/39/563183239.db2.gz BFWBGCVCSKBCNO-UHFFFAOYSA-N 0 0 425.678 4.700 1 0 IJAFRN COc1ccc2sc(-c3cccc(OC)c3)c(-c3cnc(N4CCOCC4)nc3)c2c1 ZINC000095568225 563183842 /nfs/dbraw/zinc/18/38/42/563183842.db2.gz VLGFLKBMYNRSSF-UHFFFAOYSA-N 0 0 433.533 4.879 3 0 IJAFRN CSCC[C@@H](c1nc2ccccc2[nH]1)n1c2ccccc2nc(-c2cccnc2)c1=O ZINC000095570435 563184328 /nfs/dbraw/zinc/18/43/28/563184328.db2.gz ZUOULUYOWGHLHE-NRFANRHFSA-N 0 0 427.533 4.677 3 0 IJAFRN CCCCOCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1 ZINC000095585032 563188702 /nfs/dbraw/zinc/18/87/02/563188702.db2.gz JTMKYYIEXXANMQ-YADHBBJMSA-N 0 0 434.577 4.749 1 0 IJAFRN COc1ccc(-c2nnc([C@H](Cc3ccccc3)n3sc4ccccc4c3=O)o2)cc1 ZINC000095594388 563191010 /nfs/dbraw/zinc/19/10/10/563191010.db2.gz ICOXJJSKTITZGO-FQEVSTJZSA-N 0 0 429.501 4.954 1 0 IJAFRN CCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(Cl)cc1 ZINC000095596130 563191476 /nfs/dbraw/zinc/19/14/76/563191476.db2.gz OPDVPIHZSFXKRR-UHFFFAOYSA-N 0 0 441.911 4.846 1 0 IJAFRN COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2ccc(C)cc2)cc1 ZINC000096937818 563199654 /nfs/dbraw/zinc/19/96/54/563199654.db2.gz CYDLLVRGTOAFHG-UHFFFAOYSA-N 0 0 442.544 4.983 1 0 IJAFRN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@@](C)(O)CC[C@@H]2C1(C)C ZINC000100775753 571821021 /nfs/dbraw/zinc/82/10/21/571821021.db2.gz RIPKCRCUFJSKKD-ASMHQJABSA-N 0 0 442.552 4.707 1 0 endogenous,in-man IJAFRN CC1(C)Oc2c3c(c(O)cc2O)-c2oc4c5c(cc(O)c4c(=O)c2C[C@@H]31)OC(C)(C)C=C5 ZINC000013414433 291388213 /nfs/dbraw/zinc/38/82/13/291388213.db2.gz OCZFLOUWXXGBPC-LBPRGKRZSA-N 0 0 434.444 4.572 1 0 biogenic,in-vitro IJAFRN COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@@H]3c2ccc(OCC=C(C)C)c(OC)c2)ccc1O ZINC000014657771 291391170 /nfs/dbraw/zinc/39/11/70/291391170.db2.gz AEUNPKMMYWMUQF-NUQURWJTSA-N 0 0 426.509 4.830 1 0 biogenic,in-vitro IJAFRN CC(C)c1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)n2C)CC1 ZINC000013449400 132346840 /nfs/dbraw/zinc/34/68/40/132346840.db2.gz JZYKCNDXKHXNNL-UHFFFAOYSA-N 0 0 436.644 4.763 1 0 IJAFRN O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 ZINC000035338771 527184289 /nfs/dbraw/zinc/18/42/89/527184289.db2.gz WHGXWNFIVVOAEW-QXUMQBBKSA-N 0 0 427.287 4.557 1 0 IJAFRN Cc1cc(N2CCOCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12 ZINC000003649701 562937391 /nfs/dbraw/zinc/93/73/91/562937391.db2.gz JTQQWRBRIOITIO-UHFFFAOYSA-N 0 0 446.334 4.704 1 0 IJAFRN Cc1cccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3nc(C(F)(F)F)nn32)c1 ZINC000003814529 562938446 /nfs/dbraw/zinc/93/84/46/562938446.db2.gz LZOIEGWIVVWHNS-UHFFFAOYSA-N 0 0 437.468 4.856 1 0 IJAFRN COc1cc2ncnc(Nc3ccc(Br)c(Br)c3)c2cc1OC ZINC000003815032 562938556 /nfs/dbraw/zinc/93/85/56/562938556.db2.gz RCDYQKFTBRQJIS-UHFFFAOYSA-N 0 0 439.107 4.916 1 0 IJAFRN COc1cccc(Nc2ncc3nc(-c4cccs4)c(=O)n(-c4ccccc4)c3n2)c1 ZINC000004239085 562942898 /nfs/dbraw/zinc/94/28/98/562942898.db2.gz WERYAVJDYPSJSO-UHFFFAOYSA-N 0 0 427.489 4.656 1 0 IJAFRN COCCCn1c(SCC(=O)n2c(C)c(C)c3ccccc32)nnc1-c1ccoc1C ZINC000004374463 562943176 /nfs/dbraw/zinc/94/31/76/562943176.db2.gz KSYZFJBSPTXSHY-UHFFFAOYSA-N 0 0 438.553 4.887 3 0 IJAFRN C[C@]12O[C@H](c3ccccc3)[C@H](c3ccccc3)N1C(=O)[C@@]1(C(=O)OCc3ccccc3)C[C@H]12 ZINC000005811178 562944757 /nfs/dbraw/zinc/94/47/57/562944757.db2.gz COQHVGKKFNVPQW-JXYBDUPSSA-N 0 0 439.511 4.807 1 0 IJAFRN COc1cc(CCC[C@H](O)COc2cccc3c2[C@]2(O)CCCCC[C@H]32)cc(OC)c1 ZINC000005847437 562945156 /nfs/dbraw/zinc/94/51/56/562945156.db2.gz JDKJYJAISDYKKQ-CNPGNWEMSA-N 0 0 426.553 4.715 1 0 IJAFRN C[C@@H](OC[C@H](O)C[NH2+]C(C)(C)Cc1ccc2ccccc2c1)c1ccccc1CCC(=O)[O-] ZINC000006717949 562948254 /nfs/dbraw/zinc/94/82/54/562948254.db2.gz ONQLWMQNKPSBHO-CJFMBICVSA-N 0 0 449.591 4.906 1 0 IJAFRN Cc1sc2[nH]c(CN(Cc3cccs3)C(=O)NC3CCCCC3)nc(=O)c2c1C ZINC000008582586 562949648 /nfs/dbraw/zinc/94/96/48/562949648.db2.gz QQPSMMIKUOFMFX-UHFFFAOYSA-N 0 0 430.599 4.707 3 0 IJAFRN Cc1nn(-c2cccc(F)c2)c2c1c(C)cc(=O)n2CC(=O)Nc1cccc(Cl)c1C ZINC000008604650 562956411 /nfs/dbraw/zinc/95/64/11/562956411.db2.gz KOPKEIFESGCOLH-UHFFFAOYSA-N 0 0 438.890 4.544 1 0 IJAFRN O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CC(c2c(Cl)cccc2Cl)=NO1 ZINC000008666535 562960509 /nfs/dbraw/zinc/96/05/09/562960509.db2.gz MSMSBEXGVSSPPH-OAHLLOKOSA-N 0 0 433.213 4.701 3 0 IJAFRN COc1ccc(Cl)cc1N(C)C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2 ZINC000009407530 562970146 /nfs/dbraw/zinc/97/01/46/562970146.db2.gz IRCGNGVWTDEYOC-UHFFFAOYSA-N 0 0 433.938 4.641 1 0 IJAFRN Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)Nc3ncccn3)sc2c1 ZINC000013534068 562992225 /nfs/dbraw/zinc/99/22/25/562992225.db2.gz DMGXEMSNGFFVDM-UHFFFAOYSA-N 0 0 438.900 4.944 1 0 IJAFRN CC(=O)c1cccc(O)c1NC(=O)c1ccc2[nH]c(=NC(=O)OC(C)(C)C)sc2c1 ZINC000013533847 562992260 /nfs/dbraw/zinc/99/22/60/562992260.db2.gz RCTAXOKPKVKECI-UHFFFAOYSA-N 0 0 427.482 4.804 1 0 IJAFRN C[C@H]1CN(c2ncccc2C(F)(F)F)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000013611993 562997959 /nfs/dbraw/zinc/99/79/59/562997959.db2.gz SLZAAONIJRKRLZ-LBPRGKRZSA-N 0 0 432.368 4.862 1 0 IJAFRN O=C([O-])[C@@H]1CCC[N@H+](CCOC2(c3ccccc3)c3ccccc3Oc3ccccc32)C1 ZINC000013737919 563002697 /nfs/dbraw/zinc/00/26/97/563002697.db2.gz RYSSROKKXVCTLY-HXUWFJFHSA-N 0 0 429.516 4.897 1 0 IJAFRN O=C(CC[C@@H](c1ccccc1)C(F)(F)F)N1[C@H](C(=O)N2CCCC2)C[C@@H]2CCCC[C@@H]21 ZINC000013756443 563004445 /nfs/dbraw/zinc/00/44/45/563004445.db2.gz QXEJYPZFGDPVNU-TUFLPTIASA-N 0 0 436.518 4.895 1 0 IJAFRN COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2CC2CCCCCC2)cc1 ZINC000013761533 563005170 /nfs/dbraw/zinc/00/51/70/563005170.db2.gz VZYMQNGHMAKWDO-AREMUKBSSA-N 0 0 436.504 4.940 1 0 IJAFRN COC(=O)[C@@H](NC(=O)c1cc(-c2ccccc2OC)nc2ccccc21)c1ccccc1 ZINC000013762396 563005366 /nfs/dbraw/zinc/00/53/66/563005366.db2.gz HGDYAOUYHUAAAG-DEOSSOPVSA-N 0 0 426.472 4.555 1 0 IJAFRN CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1 ZINC000013779640 563006212 /nfs/dbraw/zinc/00/62/12/563006212.db2.gz BPZZLFFRDZMYDZ-UHFFFAOYSA-N 0 0 435.612 4.812 1 0 IJAFRN COc1ccc(C2(Cc3ccncc3)[C@H](O)c3ccccc3[C@H]2O)cc1OC1CCCC1 ZINC000013781556 563006611 /nfs/dbraw/zinc/00/66/11/563006611.db2.gz LSWNZMZTDGNNNF-CLJLJLNGSA-N 0 0 431.532 4.673 1 0 IJAFRN CCSc1ccnc(C[S@](=O)c2nc3ccccc3n2C(=O)OCC(C)C)c1C ZINC000013820780 563010033 /nfs/dbraw/zinc/01/00/33/563010033.db2.gz HPGYIOQSPVFGSE-GDLZYMKVSA-N 0 0 431.583 4.800 1 0 IJAFRN Cc1nc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c(Cl)c1C ZINC000013861608 563012778 /nfs/dbraw/zinc/01/27/78/563012778.db2.gz QTTFFEKVDXAGRB-UHFFFAOYSA-N 0 0 429.904 4.876 1 0 IJAFRN FC(F)(F)Oc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1 ZINC000014946590 563015386 /nfs/dbraw/zinc/01/53/86/563015386.db2.gz DAEICTYVNLISOG-UHFFFAOYSA-N 0 0 427.386 4.954 1 0 IJAFRN CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1Cl ZINC000026153308 563029055 /nfs/dbraw/zinc/02/90/55/563029055.db2.gz BQGQWMOCPPBKOK-UHFFFAOYSA-N 0 0 434.931 4.759 1 0 IJAFRN Nc1ncnc2nc(-c3ccc(N4CCCC4)nc3)cc(-c3cccc(Br)c3)c12 ZINC000026174957 563029413 /nfs/dbraw/zinc/02/94/13/563029413.db2.gz UFGPDCMTYBWKFF-UHFFFAOYSA-N 0 0 447.340 4.699 1 0 IJAFRN CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(C)=O)cc2)nc(N)n1 ZINC000026380814 563031354 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CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccncc3)n2)cc1 ZINC000043120890 563118904 /nfs/dbraw/zinc/11/89/04/563118904.db2.gz PGYJINWZLJSDIT-UHFFFAOYSA-N 0 0 431.525 4.813 1 0 IJAFRN COc1cc2c(cc1COc1ccccc1)CCN1Cc3cc(OC)c(OC)cc3C[C@@H]21 ZINC000045193388 563124097 /nfs/dbraw/zinc/12/40/97/563124097.db2.gz RDDDROIEZBDPPR-DEOSSOPVSA-N 0 0 431.532 4.947 1 0 IJAFRN Fc1ccc(-c2nc(N3CCN(c4ccccn4)CC3)nc3c2CCc2ccccc2-3)cc1 ZINC000045319849 563130121 /nfs/dbraw/zinc/13/01/21/563130121.db2.gz DRTHRPJYLXCRSD-UHFFFAOYSA-N 0 0 437.522 4.770 1 0 IJAFRN COc1ccc(Oc2cccc(CC[NH2+]C[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)[O-] ZINC000045495629 563134319 /nfs/dbraw/zinc/13/43/19/563134319.db2.gz IRWQJEBYCCPYPX-QFIPXVFZSA-N 0 0 441.911 4.705 1 0 IJAFRN CCCc1ccc(C2=CC[N@H+](CCOc3ccc(C[C@H](OCC)C(=O)[O-])cc3)CC2)cc1 ZINC000045495821 563134412 /nfs/dbraw/zinc/13/44/12/563134412.db2.gz HTOLVGPPGULDBD-SANMLTNESA-N 0 0 437.580 4.839 1 0 IJAFRN O=C(NCc1ccc(-c2ccccc2)nc1N1CCCCC1)Nc1cccc2n[nH]cc21 ZINC000049051709 563136940 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ZINC000028528951 563057291 /nfs/dbraw/zinc/05/72/91/563057291.db2.gz ZCMMWOVFLLUFDU-UHFFFAOYSA-N 0 0 430.842 4.613 1 0 IJAFRN CCN1CCC[C@@H](n2cc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)c3cccnc32)C1 ZINC000028862407 563066870 /nfs/dbraw/zinc/06/68/70/563066870.db2.gz OICGVXLPTHENOI-MRXNPFEDSA-N 0 0 438.380 4.833 1 0 IJAFRN COc1ccc(COCCSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1 ZINC000028863025 563067050 /nfs/dbraw/zinc/06/70/50/563067050.db2.gz ALBYSWLYZLYNNT-CQSZACIVSA-N 0 0 446.519 4.826 1 0 IJAFRN COC(=O)[C@@H](Cc1ccccc1)NC(=O)NC12C[C@@H]3C[C@H](C1)CC(c1ccc(C)cc1)(C3)C2 ZINC000028876637 563067606 /nfs/dbraw/zinc/06/76/06/563067606.db2.gz DSTGIWSTVCFGBY-GVNWLURCSA-N 0 0 446.591 4.669 1 0 IJAFRN Cc1ccc(-c2ncc(C(=O)N[C@H]3Cc4ccccc4[C@H]3O)nc2-c2ccc(C)cc2)cc1 ZINC000028900292 563069019 /nfs/dbraw/zinc/06/90/19/563069019.db2.gz YGAKCSKFGGMSCU-WNCULLNHSA-N 0 0 435.527 4.816 1 0 IJAFRN COc1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)Nc2ccc(O)cc2)cc1 ZINC000029038490 563071707 /nfs/dbraw/zinc/07/17/07/563071707.db2.gz FAJPLCGDOVBFNJ-UHFFFAOYSA-N 0 0 426.432 4.646 1 0 IJAFRN O=C1O[C@H]([C@H](O)COc2ccc(Cl)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 ZINC000029129149 563075407 /nfs/dbraw/zinc/07/54/07/563075407.db2.gz DPEQAJHRCJASTE-YPAWHYETSA-N 0 0 443.858 4.691 1 0 IJAFRN O=C1CN2C(Cl)(Cl)[C@@]2(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F ZINC000031851214 563083538 /nfs/dbraw/zinc/08/35/38/563083538.db2.gz OUFFKFFCHBPRPT-SIHBAMTISA-N 0 0 435.660 4.940 1 0 IJAFRN O=C(c1cccnc1)N1N=C(c2ccccc2)C[C@]1(O)c1cc(F)c(Cl)cc1Cl ZINC000031905826 563083832 /nfs/dbraw/zinc/08/38/32/563083832.db2.gz DORPNFXHJMASRV-NRFANRHFSA-N 0 0 430.266 4.623 1 0 IJAFRN CN(CCCNc1ccnc2cc(Cl)ccc21)S(=O)(=O)c1cccc2cccnc21 ZINC000035190808 563089509 /nfs/dbraw/zinc/08/95/09/563089509.db2.gz XRPFLXMJIDCIGP-UHFFFAOYSA-N 0 0 440.956 4.559 1 0 IJAFRN CCc1ccc(-c2ccc(C(=O)N[C@@H](C)C(=O)N[C@H]3CCc4ccccc4C3)cc2)cc1 ZINC000036425705 563095234 /nfs/dbraw/zinc/09/52/34/563095234.db2.gz YEJRUWIJNCFIQD-SIBVEZHUSA-N 0 0 426.560 4.708 1 0 IJAFRN Cc1sc(C(=O)CCc2cc(C)c(OC[C@H](O)CO)c(C)c2)c2c1CC(C)(C)CC2 ZINC000036478061 563095592 /nfs/dbraw/zinc/09/55/92/563095592.db2.gz MUJDBLGXPNLFCY-LJQANCHMSA-N 0 0 430.610 4.736 1 0 IJAFRN CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCCCC3)n2)cc1 ZINC000038428863 563097780 /nfs/dbraw/zinc/09/77/80/563097780.db2.gz FUIHJVJXGTVUJU-UHFFFAOYSA-N 0 0 437.573 4.742 1 0 IJAFRN C[C@H](NC1=NC(=O)[C@@](C)(c2ccc(C(=O)NC3CCCC3)cc2)S1)c1ccc(F)cc1 ZINC000040380574 563099698 /nfs/dbraw/zinc/09/96/98/563099698.db2.gz IMPHNPDXLUQXTE-IZHWHUGBSA-N 0 0 439.556 4.694 1 0 IJAFRN CC(C)COc1cc(-c2ccc(OCC[NH2+]C[C@H](O)c3ccccc3)cc2)ccc1C(=O)[O-] ZINC000040391462 563099891 /nfs/dbraw/zinc/09/98/91/563099891.db2.gz PTIVEYJZOLHNDF-VWLOTQADSA-N 0 0 449.547 4.789 1 0 IJAFRN CC1(C)C(c2nc3c(cccc3C(N)=O)[nH]2)=C(c2cccc(C(F)(F)F)c2)C(C)(C)N1O ZINC000040406377 563101359 /nfs/dbraw/zinc/10/13/59/563101359.db2.gz NAFNYMPDGMISHZ-UHFFFAOYSA-N 0 0 444.457 4.853 1 0 IJAFRN CCCNC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(Br)cc1 ZINC000040421167 563102203 /nfs/dbraw/zinc/10/22/03/563102203.db2.gz HGBKSBPFQCRYIU-FQEVSTJZSA-N 0 0 433.346 4.533 1 0 IJAFRN CN1c2ccc(Cl)cc2C(=O)N[C@@H](Cc2ccc(-c3cccc(Cl)c3)cc2)C1=O ZINC000040556738 563104584 /nfs/dbraw/zinc/10/45/84/563104584.db2.gz QIEFANBLSUNGBO-FQEVSTJZSA-N 0 0 425.315 4.978 1 0 IJAFRN CC(C)OC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@H]12 ZINC000040719174 563106044 /nfs/dbraw/zinc/10/60/44/563106044.db2.gz AMDFJLKTWCYQHN-BUKOTYMZSA-N 0 0 440.580 4.628 1 0 IJAFRN Cc1cccc(N2C(=O)CS[C@H]2c2c(Br)cccc2Br)n1 ZINC000040835514 563107259 /nfs/dbraw/zinc/10/72/59/563107259.db2.gz VHPFJDMTWBZSOU-HNNXBMFYSA-N 0 0 428.149 4.694 1 0 IJAFRN CC(C)CCn1cccc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc43)c(F)c2)c1=O ZINC000040835474 563107266 /nfs/dbraw/zinc/10/72/66/563107266.db2.gz PNCYPSGYEWPJHO-UHFFFAOYSA-N 0 0 434.471 4.954 1 0 IJAFRN CC(=O)Nc1ccc([C@H]2N[C@H](C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)CS2)cc1 ZINC000040866062 563108801 /nfs/dbraw/zinc/10/88/01/563108801.db2.gz MNZFXNZLXWVKHL-ZCYQVOJMSA-N 0 0 429.545 4.559 1 0 IJAFRN COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1 ZINC000040877952 563109580 /nfs/dbraw/zinc/10/95/80/563109580.db2.gz KMMNRCMXKWDRNS-UHFFFAOYSA-N 0 0 443.853 4.662 1 0 IJAFRN CN1C[C@@H](c2ccc(Cl)cc2)[C@@]2(Cc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000040915362 563111321 /nfs/dbraw/zinc/11/13/21/563111321.db2.gz DHXMOXJYJUQVSS-RMUDUWAUSA-N 0 0 428.919 4.642 1 0 IJAFRN COc1cc(-c2nn(-c3ccccc3)c3nnc(-c4ccccc4)nc23)cc(OC)c1OC ZINC000040918727 563111884 /nfs/dbraw/zinc/11/18/84/563111884.db2.gz CZXDYDMQAAPPBZ-UHFFFAOYSA-N 0 0 439.475 4.570 1 0 IJAFRN Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1 ZINC000040951665 563113989 /nfs/dbraw/zinc/11/39/89/563113989.db2.gz NJXWRFNTEGQAOD-UHFFFAOYSA-N 0 0 443.837 4.912 1 0 IJAFRN O=S1(=O)CC(c2nc(Cc3ccc(F)cc3)c3ccccc3c2O)=Nc2ccccc21 ZINC000040954741 563114458 /nfs/dbraw/zinc/11/44/58/563114458.db2.gz WKVFCTAQABQTIV-UHFFFAOYSA-N 0 0 432.476 4.868 1 0 IJAFRN CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C)c(C)c1 ZINC000043175395 563119161 /nfs/dbraw/zinc/11/91/61/563119161.db2.gz YQPASDXRLJCXAU-RPLLCQBOSA-N 0 0 444.623 4.848 1 0 IJAFRN COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)cc(-c3cncnc3)c1)CC2 ZINC000045228678 563125753 /nfs/dbraw/zinc/12/57/53/563125753.db2.gz ZWZXFYXKXDUFQY-UHFFFAOYSA-N 0 0 432.377 4.905 1 0 IJAFRN O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[C@H]1C1=NC[C@@H](c2ccccc2)O1 ZINC000045254662 563127107 /nfs/dbraw/zinc/12/71/07/563127107.db2.gz BTBRRYLOEDLJFE-AQNXPRMDSA-N 0 0 432.442 4.788 1 0 IJAFRN CNc1nc2ccc(C)cc2c(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)n1 ZINC000045260477 563127735 /nfs/dbraw/zinc/12/77/35/563127735.db2.gz YQPIBQOIIIQHCV-UHFFFAOYSA-N 0 0 432.915 4.893 1 0 IJAFRN CCc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1 ZINC000045288590 563128617 /nfs/dbraw/zinc/12/86/17/563128617.db2.gz PDGBJOHNOOKHMI-HSZRJFAPSA-N 0 0 441.535 4.550 1 0 IJAFRN CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cccc(C)c2n1 ZINC000045300389 563129132 /nfs/dbraw/zinc/12/91/32/563129132.db2.gz QSUMUOAPGNILCM-UHFFFAOYSA-N 0 0 432.915 4.893 1 0 IJAFRN COc1ccc(Cn2cccc2[C@H](NS(=O)(=O)c2ccc(Cl)s2)C(C)C)cc1 ZINC000045300903 563129216 /nfs/dbraw/zinc/12/92/16/563129216.db2.gz PNCQLCWJKFEHSR-HXUWFJFHSA-N 0 0 439.002 4.936 1 0 IJAFRN Cc1cnc(N)c(/C=C/c2cncc(C(=O)NCCc3ccc(Cl)cc3Cl)c2)c1 ZINC000045323041 563130573 /nfs/dbraw/zinc/13/05/73/563130573.db2.gz SMDWWXOIEBDGIP-NSCUHMNNSA-N 0 0 427.335 4.817 1 0 IJAFRN O=C(Nc1nonc1NC(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1 ZINC000045339281 563131854 /nfs/dbraw/zinc/13/18/54/563131854.db2.gz JBPYAMQWNARBRG-UHFFFAOYSA-N 0 0 444.291 4.612 1 0 IJAFRN CC(C)c1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)o1 ZINC000045351770 563132330 /nfs/dbraw/zinc/13/23/30/563132330.db2.gz YXKJYQNCMLUTRH-UHFFFAOYSA-N 0 0 433.434 4.717 1 0 IJAFRN CCCCCOCCCCCCC/C=C1\C[C@](CO)(COC(=O)C(C)(C)C)OC1=O ZINC000045358931 563132909 /nfs/dbraw/zinc/13/29/09/563132909.db2.gz BLWSKYNXCIWAJB-VEWQMQJVSA-N 0 0 426.594 4.728 1 0 IJAFRN CCCNC(=O)N(C1CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049017699 563135423 /nfs/dbraw/zinc/13/54/23/563135423.db2.gz CTGVHCTYDMPYSW-LPMWSONSSA-N 0 0 429.649 4.802 1 0 IJAFRN O=C(Nc1ccc(OCCN2CCOCC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000058564026 563144545 /nfs/dbraw/zinc/14/45/45/563144545.db2.gz CYTGCHOMPXDYOU-UHFFFAOYSA-N 0 0 443.853 4.714 1 0 IJAFRN COc1cc(-c2nc3ccccc3c(Nc3ccc4c(c3)OCO4)n2)cc(OC)c1OC ZINC000058591248 563145525 /nfs/dbraw/zinc/14/55/25/563145525.db2.gz GWRJUUZLBIJTLI-UHFFFAOYSA-N 0 0 431.448 4.795 1 0 IJAFRN CC[C@@H](Cn1cc(C)c2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl ZINC000059081367 563146186 /nfs/dbraw/zinc/14/61/86/563146186.db2.gz HHJSGMINRSKVLO-AWEZNQCLSA-N 0 0 426.369 4.596 1 0 IJAFRN CN(C)c1ccc(-c2ccnc3c2C[C@](C)(C(=O)Nc2ccc(F)c(Cl)c2)O3)cc1 ZINC000061896432 563147352 /nfs/dbraw/zinc/14/73/52/563147352.db2.gz WOSSHACUCCAMSO-HSZRJFAPSA-N 0 0 425.891 4.939 3 0 IJAFRN N[C@@H](c1csc(NC(=O)c2cccc(OC(F)(F)F)c2)n1)c1ccccc1Cl ZINC000061896572 563147427 /nfs/dbraw/zinc/14/74/27/563147427.db2.gz UENGICIUCUYCKC-OAHLLOKOSA-N 0 0 427.835 4.996 3 0 IJAFRN CC(C)(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)NCc2cccc3ccccc32)cc1 ZINC000061908882 563149059 /nfs/dbraw/zinc/14/90/59/563149059.db2.gz UEKVOFVVFJHDAN-MUUNZHRXSA-N 0 0 428.576 4.987 3 0 IJAFRN O=c1c2ccc(F)cc2nc2n1-c1cc3ccccc3cc1C(=O)N[C@@H]2Cc1ccccc1 ZINC000061921355 563149224 /nfs/dbraw/zinc/14/92/24/563149224.db2.gz CHTLMIOKZLFXEF-HSZRJFAPSA-N 0 0 435.458 4.705 3 0 IJAFRN CCN(CC)C(=O)c1cccc(-c2csc([C@@H](NC(C)=O)c3ccc(F)c(F)c3)n2)c1 ZINC000061929740 563150502 /nfs/dbraw/zinc/15/05/02/563150502.db2.gz IPXJZQORNUZJCQ-NRFANRHFSA-N 0 0 443.519 4.796 3 0 IJAFRN C[C@]1(C(=O)NCc2ccccc2Br)CCN1Cc1csc2ccccc12 ZINC000061930859 563150637 /nfs/dbraw/zinc/15/06/37/563150637.db2.gz GONTUEOPFDWJIM-OAQYLSRUSA-N 0 0 429.383 4.945 3 0 IJAFRN COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)cc(Br)c1OC(C)=O ZINC000064447054 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COc1ccc(Br)cc1[C@@H](O)[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O ZINC000040835055 563107183 /nfs/dbraw/zinc/10/71/83/563107183.db2.gz PTNYHHKLZSKCGO-CABCVRRESA-N 0 0 448.260 4.623 1 0 IJAFRN CC(C)C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)O1 ZINC000040845297 563107304 /nfs/dbraw/zinc/10/73/04/563107304.db2.gz BKZYMTNVHYRNDY-NSYTUHEQSA-N 0 0 448.437 4.633 1 0 IJAFRN Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)C)c2O)C(C)(C)C)o1 ZINC000040848876 563107860 /nfs/dbraw/zinc/10/78/60/563107860.db2.gz QPFHUUXBBCZCOF-KRWDZBQOSA-N 0 0 429.546 4.790 1 0 IJAFRN Cc1nc(N2C(=O)CS[C@@H]2c2c(Cl)cccc2Cl)nc(C)c1Br ZINC000040872714 563109045 /nfs/dbraw/zinc/10/90/45/563109045.db2.gz XZZXVTIXFNWICI-CQSZACIVSA-N 0 0 433.158 4.941 1 0 IJAFRN CC(C)(C)OC(=O)NCc1noc(-c2c3ccccc3nn2Cc2cccc(Cl)c2)n1 ZINC000040875779 563109415 /nfs/dbraw/zinc/10/94/15/563109415.db2.gz BBENUWKDKFDICO-UHFFFAOYSA-N 0 0 439.903 4.813 1 0 IJAFRN COC(=O)[C@H](CC(C)C)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2 ZINC000040892037 563109964 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IJAFRN Cc1csc(NC(=O)c2cc(Oc3cccc(S(C)(=O)=O)c3)cc(OC(C)C)c2)n1 ZINC000040939303 563113225 /nfs/dbraw/zinc/11/32/25/563113225.db2.gz CRYYJJWVCVRMJC-UHFFFAOYSA-N 0 0 446.550 4.687 1 0 IJAFRN CC1(C)Oc2ccc(C(=O)c3ccccc3)cc2[C@@H](n2oc3cc(Cl)ccc3c2=O)[C@@H]1O ZINC000040950192 563113775 /nfs/dbraw/zinc/11/37/75/563113775.db2.gz KFIMSPQUMKCRGB-GGAORHGYSA-N 0 0 449.890 4.600 1 0 IJAFRN O=C(N[C@H]1C[C@H]1c1ccccc1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000043016254 563116872 /nfs/dbraw/zinc/11/68/72/563116872.db2.gz YZQWPJWDFKAQSN-REWPJTCUSA-N 0 0 439.519 4.730 1 0 IJAFRN O=C(Nc1cccc(CN2CCN(C(=O)c3cccc(Cl)c3)CC2)c1)c1cccs1 ZINC000045167840 563122432 /nfs/dbraw/zinc/12/24/32/563122432.db2.gz URTPKOJAUUGXHL-UHFFFAOYSA-N 0 0 439.968 4.612 1 0 IJAFRN Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1cccc1 ZINC000045289031 563128647 /nfs/dbraw/zinc/12/86/47/563128647.db2.gz ZJSFTROTILOCEP-UHFFFAOYSA-N 0 0 440.881 4.876 1 0 IJAFRN Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 ZINC000045289749 563128738 /nfs/dbraw/zinc/12/87/38/563128738.db2.gz VGURFJZGZCVPTA-OAQYLSRUSA-N 0 0 447.926 4.641 1 0 IJAFRN NC(=O)c1ccc(-n2cnc3cc(F)ccc32)cc1OCc1ccccc1C(F)(F)F ZINC000045301195 563129227 /nfs/dbraw/zinc/12/92/27/563129227.db2.gz UEBFTRQOFNNXHK-UHFFFAOYSA-N 0 0 429.373 4.861 1 0 IJAFRN C[N@@H+]1CCc2cc(O)c([N-]S(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1 ZINC000045302523 563129455 /nfs/dbraw/zinc/12/94/55/563129455.db2.gz PMJOPOWIMQFDOF-UHFFFAOYSA-N 0 0 442.968 4.544 1 0 IJAFRN COCCCCCCCCCCC/C=C1\C[C@@](CO)(COC(=O)C(C)(C)C)OC1=O ZINC000045357487 563132745 /nfs/dbraw/zinc/13/27/45/563132745.db2.gz HWOTYWFGWFKONL-NAENUDGNSA-N 0 0 426.594 4.728 1 0 IJAFRN COc1cc(/C=C/c2cc3c(c(O)c2)CCO3)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2 ZINC000045366588 563133079 /nfs/dbraw/zinc/13/30/79/563133079.db2.gz NATVWFRMTJXYMF-WPCAQGITSA-N 0 0 436.548 4.997 1 0 IJAFRN O=C(Nc1cc(F)cc(Oc2cccc3[nH]c(=O)[nH]c32)c1)c1cccc(OC(F)(F)F)c1 ZINC000045372162 563133426 /nfs/dbraw/zinc/13/34/26/563133426.db2.gz CDKGIWPJBVQWJK-UHFFFAOYSA-N 0 0 447.344 4.939 1 0 IJAFRN COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)N(C(=O)NC(C)(C)C)CC2 ZINC000045506199 563134923 /nfs/dbraw/zinc/13/49/23/563134923.db2.gz VUSFQNIXNSXQSX-HXUWFJFHSA-N 0 0 447.373 4.922 1 0 IJAFRN CCOC(=O)c1cc(-c2sc(NC(=O)C(C)(C)C)nc2C)nn1Cc1ccccc1 ZINC000049785367 563139806 /nfs/dbraw/zinc/13/98/06/563139806.db2.gz YGBBVYDQOPWHSA-UHFFFAOYSA-N 0 0 426.542 4.525 1 0 IJAFRN C=Cc1ccc(Cn2c(C)c(C(=O)NCc3ccccc3C(F)(F)F)sc2=O)cc1 ZINC000061896776 563147405 /nfs/dbraw/zinc/14/74/05/563147405.db2.gz RSDDNYUNSKCJFO-UHFFFAOYSA-N 0 0 432.467 4.858 3 0 IJAFRN Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)sc(=O)n1Cc1cccc(F)c1 ZINC000061896876 563147519 /nfs/dbraw/zinc/14/75/19/563147519.db2.gz SMVJCZQOGDLTKW-UHFFFAOYSA-N 0 0 425.312 4.642 3 0 IJAFRN CC(=O)Nc1ccc(-c2ccnc3c2C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)O3)cc1 ZINC000061903811 563148011 /nfs/dbraw/zinc/14/80/11/563148011.db2.gz VFSJJNSXOOZGNG-HXUWFJFHSA-N 0 0 441.409 4.668 3 0 IJAFRN Cn1c(=O)c2sc(-c3cccc(C(F)(F)F)c3)cc2nc1NCCc1ccncc1 ZINC000061905414 563148296 /nfs/dbraw/zinc/14/82/96/563148296.db2.gz PCNNGLAQDGBYSQ-UHFFFAOYSA-N 0 0 430.455 4.730 3 0 IJAFRN COc1ccc(Cl)cc1Cn1c(C)c(C(=O)NCc2cccc(Cl)c2)sc1=O ZINC000061906754 563148669 /nfs/dbraw/zinc/14/86/69/563148669.db2.gz ZRSUNHVXLVCJDJ-UHFFFAOYSA-N 0 0 437.348 4.512 3 0 IJAFRN CCc1nc2c(OCCOc3ccccc3)cccn2c1N(C)C(=O)c1ccc(C)cc1 ZINC000061907463 563148810 /nfs/dbraw/zinc/14/88/10/563148810.db2.gz ODQBUCLVDYRONG-UHFFFAOYSA-N 0 0 429.520 4.940 3 0 IJAFRN C[C@@]1(C(=O)Nc2ccc3[nH]cnc3c2)CCN1C(=O)c1ccccc1CCc1ccccc1 ZINC000061907821 563148893 /nfs/dbraw/zinc/14/88/93/563148893.db2.gz IWFCPMOLIHOTFO-MHZLTWQESA-N 0 0 438.531 4.591 3 0 IJAFRN CCc1nc2c(OCCOc3ccccc3)cccn2c1N(C)C(=O)c1ccccc1F ZINC000061908693 563149045 /nfs/dbraw/zinc/14/90/45/563149045.db2.gz NMWWLSQEWURIFM-UHFFFAOYSA-N 0 0 433.483 4.770 3 0 IJAFRN COc1ccc2nc3n(c(=O)c2c1)-c1cc2ccccc2cc1C(=O)N[C@@H]3Cc1ccccc1 ZINC000061921350 563149242 /nfs/dbraw/zinc/14/92/42/563149242.db2.gz STWYZUMJQANYOH-XMMPIXPASA-N 0 0 447.494 4.575 3 0 IJAFRN CCCCCC(=O)N1C[C@@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1 ZINC000061923178 563149478 /nfs/dbraw/zinc/14/94/78/563149478.db2.gz POBHJXZHGKNQPF-WXFUMESZSA-N 0 0 436.531 4.540 3 0 IJAFRN COc1cc(C(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3ccccc3)no2)cc(OC)c1C ZINC000061925790 563149821 /nfs/dbraw/zinc/14/98/21/563149821.db2.gz PCZPRWRZYSCQDI-FQEVSTJZSA-N 0 0 449.507 4.620 3 0 IJAFRN COc1ccc(CN(CCC(C)C)S(=O)(=O)c2ccccc2Br)cc1 ZINC000061944706 563151041 /nfs/dbraw/zinc/15/10/41/563151041.db2.gz KVSWHTYDMXMMQO-UHFFFAOYSA-N 0 0 426.376 4.695 3 0 IJAFRN Cc1nc2c(=O)n(Cc3ccccc3)nc(-c3ccncc3)c2c2cc(-c3ccccc3)nn21 ZINC000064447393 563153227 /nfs/dbraw/zinc/15/32/27/563153227.db2.gz VSILZVWVDRTSER-UHFFFAOYSA-N 0 0 444.498 4.525 1 0 IJAFRN COc1cc2ncnc(Nc3cc(Br)ccc3Br)c2cc1OC ZINC000064448453 563153389 /nfs/dbraw/zinc/15/33/89/563153389.db2.gz FQMCRISRUGBNBV-UHFFFAOYSA-N 0 0 439.107 4.916 1 0 IJAFRN O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F ZINC000064559260 563155988 /nfs/dbraw/zinc/15/59/88/563155988.db2.gz IOKIAXQCMSCAQK-CUVMEAOPSA-N 0 0 434.462 4.835 1 0 IJAFRN O=C([O-])C1C[NH+](Cc2ccc(-c3nc4cnc(Cc5ccccc5)cc4s3)c(F)c2)C1 ZINC000066076914 563157573 /nfs/dbraw/zinc/15/75/73/563157573.db2.gz SZUKHKIGVWYCCX-UHFFFAOYSA-N 0 0 433.508 4.605 1 0 IJAFRN O=C([O-])C1C[NH+](Cc2ccc(-c3nc4nc(Cc5ccccc5)ccc4s3)c(F)c2)C1 ZINC000066112867 563159108 /nfs/dbraw/zinc/15/91/08/563159108.db2.gz WCLORTHIBMHSSY-UHFFFAOYSA-N 0 0 433.508 4.605 1 0 IJAFRN CN(c1cc2ncc(=O)[nH]c2cc1Nc1nc(-c2cccnc2)cs1)C1CCCCC1 ZINC000072108577 563163158 /nfs/dbraw/zinc/16/31/58/563163158.db2.gz NFSPXLXEDOUQIX-UHFFFAOYSA-N 0 0 432.553 4.954 1 0 IJAFRN CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1 ZINC000072110232 563163348 /nfs/dbraw/zinc/16/33/48/563163348.db2.gz QQKBWCGBYVCTHF-INIZCTEOSA-N 0 0 432.343 4.803 1 0 IJAFRN COc1ccc(/C=C2\CCCc3c(-c4ccc(OC)c(OC)c4)nc(N)nc32)cc1OC ZINC000072177777 563166102 /nfs/dbraw/zinc/16/61/02/563166102.db2.gz XYUPKKVDRGQCBC-FOWTUZBSSA-N 0 0 433.508 4.637 1 0 IJAFRN C[C@]1(CCOC(=O)Cc2ccccc2)Cc2ccccc2CN1C(=O)Cc1ccccc1 ZINC000072180343 563166827 /nfs/dbraw/zinc/16/68/27/563166827.db2.gz MEWSXKSTHFMAJX-NDEPHWFRSA-N 0 0 427.544 4.749 1 0 IJAFRN COc1ccc(S(=O)(=O)N(Cc2cnc3ccccc3c2)c2ccccc2)cc1OC ZINC000073157417 563169206 /nfs/dbraw/zinc/16/92/06/563169206.db2.gz PQQFUBIYEHMFBO-UHFFFAOYSA-N 0 0 434.517 4.648 1 0 IJAFRN COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)c(Cl)c3)nn21 ZINC000073157595 563169207 /nfs/dbraw/zinc/16/92/07/563169207.db2.gz JQZXQAHNRZXEAP-UHFFFAOYSA-N 0 0 448.958 4.554 1 0 IJAFRN COCCOc1ccc2cc1CN(C)C/C=C/CCOc1cccc(c1)-c1ccnc(n1)N2 ZINC000073198407 563169991 /nfs/dbraw/zinc/16/99/91/563169991.db2.gz PHIBUDNSTRRWNP-ONEGZZNKSA-N 0 0 446.551 4.683 1 0 IJAFRN O=C1N[C@]2(C[C@@H]2c2ccc3cccc(OCc4ccccc4)c3n2)C(=O)N1Cc1ccccc1 ZINC000073223959 563170984 /nfs/dbraw/zinc/17/09/84/563170984.db2.gz DRXHITHUSFVOHU-DFHRPNOPSA-N 0 0 449.510 4.792 1 0 IJAFRN Nc1scc(CN2CCN(c3cc(F)cc(F)c3)CC2)c1C(=O)c1ccc(Cl)cc1 ZINC000073240263 563171256 /nfs/dbraw/zinc/17/12/56/563171256.db2.gz UFSBQTGZKIHMDQ-UHFFFAOYSA-N 0 0 447.938 4.815 1 0 IJAFRN CC(C)c1c(OC[C@@H](O)CN2CCOCC2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C ZINC000082149713 563173096 /nfs/dbraw/zinc/17/30/96/563173096.db2.gz QLJLMMVPPOKPCF-IUGBQFMMSA-N 0 0 429.645 4.912 1 0 IJAFRN O=C([O-])C[NH2+]Cc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1 ZINC000082156113 563173653 /nfs/dbraw/zinc/17/36/53/563173653.db2.gz VENLOUUVGMBXRA-UHFFFAOYSA-N 0 0 433.508 4.752 1 0 IJAFRN COc1cc(C(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2N)cc(OC)c1OC ZINC000084670031 563175116 /nfs/dbraw/zinc/17/51/16/563175116.db2.gz LGUIJBJHHNUGKV-UHFFFAOYSA-N 0 0 438.427 4.668 1 0 IJAFRN CN(C)[C@@H](c1nnnn1C(C)(C)C)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000084733114 563178786 /nfs/dbraw/zinc/17/87/86/563178786.db2.gz SZMJVGJCALVYFM-OAHLLOKOSA-N 0 0 446.399 4.665 1 0 IJAFRN Cc1nn(Cc2nc3ccccc3s2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl ZINC000095565047 563183250 /nfs/dbraw/zinc/18/32/50/563183250.db2.gz XBIZSAJYDPBPRN-UHFFFAOYSA-N 0 0 442.947 4.809 1 0 IJAFRN CCCCCNC(=O)[C@H](c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21 ZINC000095566457 563183487 /nfs/dbraw/zinc/18/34/87/563183487.db2.gz LJYHCNLGGYSLIW-QHCPKHFHSA-N 0 0 433.483 4.691 3 0 IJAFRN COc1ccc(-c2c(C(=O)c3ccccc3)[nH]c(N)c2C(=O)c2ccccc2)cc1OC ZINC000095569283 563184003 /nfs/dbraw/zinc/18/40/03/563184003.db2.gz ISXGKSMNNHTULE-UHFFFAOYSA-N 0 0 426.472 4.743 3 0 IJAFRN Cc1ccc(C2=NN(C3=NC(=O)CS3)[C@@H](c3ccc(Br)cc3)C2)cc1C ZINC000095572043 563184648 /nfs/dbraw/zinc/18/46/48/563184648.db2.gz PKMJAEQVCSVHGQ-GOSISDBHSA-N 0 0 428.355 4.846 1 0 IJAFRN Nc1cc(NS(=O)(=O)c2ccccc2)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1 ZINC000095574721 563185459 /nfs/dbraw/zinc/18/54/59/563185459.db2.gz SYKRQJDYTBBJQM-UHFFFAOYSA-N 0 0 441.516 4.675 1 0 IJAFRN Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1cccn1)c1cccc(F)c1 ZINC000095579748 563187033 /nfs/dbraw/zinc/18/70/33/563187033.db2.gz PQAFEOISXXEZFN-VWLOTQADSA-N 0 0 448.542 4.554 1 0 IJAFRN O=C1CSC(N2N=C(c3ccccc3F)C[C@H]2c2cc3cc(F)ccc3nc2Cl)=N1 ZINC000095580131 563187161 /nfs/dbraw/zinc/18/71/61/563187161.db2.gz NEEJYLAIVZWZOW-SFHVURJKSA-N 0 0 442.878 4.947 1 0 IJAFRN Oc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2-c1ccnc(NC2CCOCC2)n1 ZINC000095587181 563189397 /nfs/dbraw/zinc/18/93/97/563189397.db2.gz XOZSAGRTIVKDDL-UHFFFAOYSA-N 0 0 437.503 4.932 1 0 IJAFRN CCOC(=O)C1=CN(c2cccc(Cl)c2)C=C(C(=O)OCC)C1c1ccc(F)cc1 ZINC000095589154 563189604 /nfs/dbraw/zinc/18/96/04/563189604.db2.gz QPFZNYZJZIVTCO-UHFFFAOYSA-N 0 0 429.875 4.977 1 0 IJAFRN CC(C)(C)NC(=O)[C@H](c1cnccn1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1 ZINC000095593700 563190789 /nfs/dbraw/zinc/19/07/89/563190789.db2.gz WLZURSBQLFFPCE-NRFANRHFSA-N 0 0 434.540 4.670 1 0 IJAFRN COC[C@H](C)Oc1cc(/C=C/c2ccc(F)cc2F)cc(C(=O)Nc2ccn(C)n2)c1 ZINC000095595341 563191336 /nfs/dbraw/zinc/19/13/36/563191336.db2.gz FBMJSQROMCFBKR-RGDDUWESSA-N 0 0 427.451 4.535 1 0 IJAFRN COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@H](CO)N3C)c1 ZINC000095600952 563192731 /nfs/dbraw/zinc/19/27/31/563192731.db2.gz JNKMJXQXOOFEEC-QGUKFAFCSA-N 0 0 446.522 4.515 1 0 IJAFRN COCCNc1nc(OCCc2ccc(OC)cc2)c2c(n1)-c1ccccc1CC2(C)C ZINC000095601468 563192822 /nfs/dbraw/zinc/19/28/22/563192822.db2.gz IDWGLPWUGWIJJK-UHFFFAOYSA-N 0 0 433.552 4.666 1 0 IJAFRN O=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12 ZINC000095920688 563195019 /nfs/dbraw/zinc/19/50/19/563195019.db2.gz SWXDHFLZCMRYEP-UHFFFAOYSA-N 0 0 433.336 4.929 1 0 in-vitro IJAFRN Cc1nc2ccccc2nc1N1CCC2(CCCN(Cc3c[nH]c4ccccc34)C2=O)CC1 ZINC000096173209 563195871 /nfs/dbraw/zinc/19/58/71/563195871.db2.gz ASVFNNOBBUVMDZ-UHFFFAOYSA-N 0 0 439.563 4.829 1 0 IJAFRN CCCc1c(C(=O)NC(C)(C)c2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1 ZINC000096273276 563196815 /nfs/dbraw/zinc/19/68/15/563196815.db2.gz GNYINANWMZPXOV-UHFFFAOYSA-N 0 0 446.580 4.712 1 0 IJAFRN C=C(Br)C(=O)Nc1cccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c1 ZINC000096905884 563197585 /nfs/dbraw/zinc/19/75/85/563197585.db2.gz XVXSVROFTSIWHI-BOPFTXTBSA-N 0 0 443.322 4.770 1 0 IJAFRN O=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3ncccc3Br)cc12 ZINC000096927620 563198166 /nfs/dbraw/zinc/19/81/66/563198166.db2.gz OHECBHBHYYGGGA-UHFFFAOYSA-N 0 0 444.235 4.673 1 0 IJAFRN CC(C)[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118937102 571847018 /nfs/dbraw/zinc/84/70/18/571847018.db2.gz SBSXXCCMIWEPEE-YNASIZSQSA-N 0 0 448.688 4.835 1 0 endogenous,in-man IJAFRN CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(C)CCC[C@@](C)(C3CCCC3)[C@H]12 ZINC000085542572 291387449 /nfs/dbraw/zinc/38/74/49/291387449.db2.gz NCUGTTUYUCWMHH-UXKFHKBXSA-N 0 0 432.601 4.955 1 0 biogenic,in-vitro IJAFRN CC(C)=CCc1c2c(c(CO)c3c1O[C@H](c1c(O)cccc1O)CC3=O)C=CC(C)(C)O2 ZINC000059589367 291388229 /nfs/dbraw/zinc/38/82/29/291388229.db2.gz DETUPEBINBOYIC-NRFANRHFSA-N 0 0 436.504 4.990 1 0 biogenic,in-vitro IJAFRN COc1cc(CCC(=O)C[C@@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)ccc1O ZINC000085632488 291390676 /nfs/dbraw/zinc/39/06/76/291390676.db2.gz VGUHZNVEEDMHLB-NRFANRHFSA-N 0 0 442.552 4.703 1 0 biogenic,in-vitro IJAFRN CC(C)CNC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCc2ccccc2C1 ZINC000000746414 562919070 /nfs/dbraw/zinc/91/90/70/562919070.db2.gz SUSDTBUOAUHIBZ-UHFFFAOYSA-N 0 0 433.577 4.949 1 0 IJAFRN CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nc(=O)[nH]o2)cc1 ZINC000001534351 562922466 /nfs/dbraw/zinc/92/24/66/562922466.db2.gz QACLZGHSHKEMJK-UHFFFAOYSA-N 0 0 444.535 4.941 1 0 IJAFRN CCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001533707 562922486 /nfs/dbraw/zinc/92/24/86/562922486.db2.gz JYOGXGMOSXSRMV-UHFFFAOYSA-N 0 0 430.556 4.688 1 0 in-vivo IJAFRN CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(Cl)cc3)c(=O)[nH]c21 ZINC000001548892 562922862 /nfs/dbraw/zinc/92/28/62/562922862.db2.gz KCSUDWWHMBOALW-UHFFFAOYSA-N 0 0 442.943 4.732 1 0 IJAFRN CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)[C@@H]1CCc2ccccc21 ZINC000003810669 562938397 /nfs/dbraw/zinc/93/83/97/562938397.db2.gz LALPTZBNNOBOPF-XMMPIXPASA-N 0 0 438.593 4.993 1 0 IJAFRN CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Br ZINC000003815526 562938528 /nfs/dbraw/zinc/93/85/28/562938528.db2.gz CYJBQAMTIYIBGY-UHFFFAOYSA-N 0 0 449.740 4.610 1 0 IJAFRN CCOC(=O)Nc1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1 ZINC000003819149 562938695 /nfs/dbraw/zinc/93/86/95/562938695.db2.gz MGXUERPTWMNHCA-UHFFFAOYSA-N 0 0 429.480 4.889 1 0 IJAFRN CCOC(=O)Cc1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2C(=O)OCC)cc1 ZINC000005582415 562944310 /nfs/dbraw/zinc/94/43/10/562944310.db2.gz ZSWJNNWIDHHZOA-UHFFFAOYSA-N 0 0 447.413 4.675 1 0 IJAFRN Nc1ccc(SC[C@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1 ZINC000011616879 562978892 /nfs/dbraw/zinc/97/88/92/562978892.db2.gz VYNIUBZKEWJOJP-IRLDBZIGSA-N 0 0 429.973 4.656 1 0 IJAFRN COc1ccc(C2(C(=O)NC[C@H]3Cc4cccc(-c5cccnc5)c4O3)CCCC2)cc1 ZINC000011969765 562979982 /nfs/dbraw/zinc/97/99/82/562979982.db2.gz SPCNUAWQLXYNIV-HSZRJFAPSA-N 0 0 428.532 4.689 1 0 IJAFRN COc1cccc(NC(=O)CN(C)C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c1 ZINC000013010468 562984017 /nfs/dbraw/zinc/98/40/17/562984017.db2.gz XUGSZHRJBCDLFW-UHFFFAOYSA-N 0 0 432.398 4.685 3 0 IJAFRN COc1ccc(CNC(=O)[C@@H]2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)cc1 ZINC000013478557 562989130 /nfs/dbraw/zinc/98/91/30/562989130.db2.gz ANGLVMKBBAMJBM-KRWDZBQOSA-N 0 0 446.347 4.542 3 0 IJAFRN CCOC(=O)C1(c2cc(F)cc(OCc3ccc(-n4ccnc4C)cc3)c2)CCOCC1 ZINC000013559343 562993866 /nfs/dbraw/zinc/99/38/66/562993866.db2.gz SNAQPKWTPCDKQR-UHFFFAOYSA-N 0 0 438.499 4.510 1 0 IJAFRN COc1cc(Cl)ccc1OC[C@@H]1CN(Cc2ccc(Br)cc2)CCCO1 ZINC000013579675 562994464 /nfs/dbraw/zinc/99/44/64/562994464.db2.gz OTUBEIKPCDKCPU-SFHVURJKSA-N 0 0 440.765 4.781 1 0 IJAFRN C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000013611992 562997915 /nfs/dbraw/zinc/99/79/15/562997915.db2.gz SLZAAONIJRKRLZ-GFCCVEGCSA-N 0 0 432.368 4.862 1 0 IJAFRN CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1Sc1cc(OC)c(OC)c(OC)c1 ZINC000013680341 563000890 /nfs/dbraw/zinc/00/08/90/563000890.db2.gz SARJGXFRCJJXEI-UHFFFAOYSA-N 0 0 447.509 4.539 1 0 IJAFRN COc1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1 ZINC000013686013 563001188 /nfs/dbraw/zinc/00/11/88/563001188.db2.gz MOYAAQYNFRRWSY-UHFFFAOYSA-N 0 0 441.535 4.646 1 0 IJAFRN CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@@H](Cc2nn[nH]n2)c2ccccc2)cc1 ZINC000013756130 563004381 /nfs/dbraw/zinc/00/43/81/563004381.db2.gz YKULJYOAFRYMJP-QFIPXVFZSA-N 0 0 437.551 4.547 1 0 IJAFRN O=C(Nc1ccncc1)c1ccc([C@@]2(O)c3ccc(Cl)cc3CCc3cccnc32)cc1 ZINC000013775745 563005716 /nfs/dbraw/zinc/00/57/16/563005716.db2.gz WRHAUCAEQLAEQY-AREMUKBSSA-N 0 0 441.918 4.765 1 0 IJAFRN O=C(Nc1ccncc1)c1ccc([C@]2(O)c3ccc(Cl)cc3CCc3cccnc32)cc1 ZINC000013775744 563005743 /nfs/dbraw/zinc/00/57/43/563005743.db2.gz WRHAUCAEQLAEQY-SANMLTNESA-N 0 0 441.918 4.765 1 0 IJAFRN COc1cc2c(c(OC)c1OC)-c1ccc(-c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000013826220 563010474 /nfs/dbraw/zinc/01/04/74/563010474.db2.gz RPDAMHDKTPJTGR-QFIPXVFZSA-N 0 0 445.515 4.530 1 0 IJAFRN FC(F)(F)Oc1ccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)cc1 ZINC000014946596 563015445 /nfs/dbraw/zinc/01/54/45/563015445.db2.gz HQVZIRMASYHZMH-UHFFFAOYSA-N 0 0 427.386 4.954 1 0 IJAFRN CCCCC[C@H]1CN(CCc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1 ZINC000015937311 563019200 /nfs/dbraw/zinc/01/92/00/563019200.db2.gz CNGDVUAVYSLTQK-UKILVPOCSA-N 0 0 436.596 4.599 3 0 IJAFRN COc1ccc([C@H]2C=CCN(C(=O)CC(C)(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018009241 563022079 /nfs/dbraw/zinc/02/20/79/563022079.db2.gz HZWZDUFWKILHQC-HSZRJFAPSA-N 0 0 438.543 4.739 3 0 IJAFRN CC(C)c1ccc(Cl)cc1CN1CCN(CC(=O)N2c3ccccc3C[C@H]2C)CC1 ZINC000022941510 563026942 /nfs/dbraw/zinc/02/69/42/563026942.db2.gz RLNVMGFHVCHHTP-LJQANCHMSA-N 0 0 426.004 4.559 1 0 IJAFRN COc1cc([C@@H]2c3[nH]c4cc5ccccc5cc4c3C[C@H]3COC(=O)N32)cc(OC)c1O ZINC000026013619 563028451 /nfs/dbraw/zinc/02/84/51/563028451.db2.gz ZGPODDYPAVTIKZ-QMHKHESXSA-N 0 0 430.460 4.510 1 0 IJAFRN CCC[C@@H](OC(=O)c1ccccc1)[C@H](COC(=O)c1ccccc1)NOc1ccccc1 ZINC000026270231 563030447 /nfs/dbraw/zinc/03/04/47/563030447.db2.gz CRZRBNLSYGYUHH-BJKOFHAPSA-N 0 0 433.504 4.821 1 0 IJAFRN COc1ccc(C2=CN3C(=O)C(Cc4ccc(O)cc4)N=C3C(Cc3ccccc3)=N2)cc1 ZINC000026385571 563031536 /nfs/dbraw/zinc/03/15/36/563031536.db2.gz KWJWBUCUQFHPSL-UHFFFAOYSA-N 0 0 437.499 4.998 1 0 IJAFRN CC(C)(C)C(=O)NCc1ccc(NC(=O)NC[C@@H](O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000026640519 563034369 /nfs/dbraw/zinc/03/43/69/563034369.db2.gz KDKXBYSJQJAFFR-GOSISDBHSA-N 0 0 438.355 4.511 1 0 IJAFRN CCCCCC(=O)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl ZINC000026644989 563034445 /nfs/dbraw/zinc/03/44/45/563034445.db2.gz RJQOAWQGFIKKTK-UHFFFAOYSA-N 0 0 435.351 4.884 1 0 IJAFRN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C=C3SC(=O)NC3=O)cc1)O2 ZINC000026960005 563038241 /nfs/dbraw/zinc/03/82/41/563038241.db2.gz KHWHTBDGXPHZMC-RILCYTOFSA-N 0 0 439.533 4.804 1 0 IJAFRN CCc1cc2c(cc1O)CC[C@H]1[C@@H]3C[C@@H](CC(=O)NCc4cccnc4)C(=O)[C@@]3(C)CC[C@H]21 ZINC000028474583 563055645 /nfs/dbraw/zinc/05/56/45/563055645.db2.gz NUVJNTKMOQNMCM-VEOBZSOJSA-N 0 0 446.591 4.707 1 0 IJAFRN O=C(NC(=S)Nc1nc(Cl)cc(Cl)n1)c1ccc(-c2ccccc2Cl)o1 ZINC000028566169 563058228 /nfs/dbraw/zinc/05/82/28/563058228.db2.gz UMZFIMIOFCMJTC-UHFFFAOYSA-N 0 0 427.700 4.824 1 0 IJAFRN Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Cl)c(C(F)(F)F)c2)o1 ZINC000028571094 563059233 /nfs/dbraw/zinc/05/92/33/563059233.db2.gz JVPRKVYXSKAMGM-UHFFFAOYSA-N 0 0 449.824 4.893 1 0 IJAFRN Cc1cc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1cscn1 ZINC000028572214 563059587 /nfs/dbraw/zinc/05/95/87/563059587.db2.gz KHONPSMXBOXBPM-UHFFFAOYSA-N 0 0 446.504 4.707 1 0 IJAFRN C[C@@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1 ZINC000028711964 563062802 /nfs/dbraw/zinc/06/28/02/563062802.db2.gz XMHIXQXMGNDBFX-LLVKDONJSA-N 0 0 447.720 4.569 1 0 IJAFRN COc1ccc2[nH]c(C)c(Cc3nn4c(nnc4-c4cc(OC)ccc4Cl)s3)c2c1 ZINC000028712886 563063049 /nfs/dbraw/zinc/06/30/49/563063049.db2.gz PFYHEOIATWAXLU-UHFFFAOYSA-N 0 0 439.928 4.904 1 0 IJAFRN Cc1ccc([C@@H]2CC(CNN3CCOCC3)=NN2c2ccc(Cl)cc2Cl)s1 ZINC000028866991 563067297 /nfs/dbraw/zinc/06/72/97/563067297.db2.gz ZNLCVJCBPXLHBO-SFHVURJKSA-N 0 0 425.385 4.508 1 0 IJAFRN O=C(Nc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccccc1NCc1ccncc1 ZINC000028951867 563069708 /nfs/dbraw/zinc/06/97/08/563069708.db2.gz DKDIYRYSJHNWTO-UHFFFAOYSA-N 0 0 433.361 4.903 1 0 IJAFRN O=C(Nc1ccn(-c2ccc(F)c(C(F)(F)F)c2)n1)c1ccc(Nc2ccncn2)cc1 ZINC000028953177 563069894 /nfs/dbraw/zinc/06/98/94/563069894.db2.gz FYGMWSWYZJZJRK-UHFFFAOYSA-N 0 0 442.376 4.816 1 0 IJAFRN CCc1nc(Oc2cc(C)ccn2)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O ZINC000028956399 563070321 /nfs/dbraw/zinc/07/03/21/563070321.db2.gz HRDRFPBINRORRQ-JTHBVZDNSA-N 0 0 432.524 4.738 1 0 IJAFRN CCc1ccc(NC(=O)Cc2cs/c(=N\c3ccc(Br)cc3)n2C)cc1 ZINC000029125251 563074215 /nfs/dbraw/zinc/07/42/15/563074215.db2.gz BZGMTNQGNKFCQV-ATJXCDBQSA-N 0 0 430.371 4.825 1 0 IJAFRN C[C@@]12CC[C@@H]3[C@]4(C)CCC[C@]3(COC4=O)[C@H]1CC[C@](C)(O)[C@H]2Cc1cc(O)ccc1O ZINC000029134161 563075989 /nfs/dbraw/zinc/07/59/89/563075989.db2.gz PRLHXGOJZIVTIS-RLECCPAVSA-N 0 0 428.569 4.567 1 0 IJAFRN [O-][n+]1cc([C@@H](Cc2ccncc2)c2ccc(Cl)cc2)cc(OC(F)F)c1OC(F)F ZINC000029240976 563077092 /nfs/dbraw/zinc/07/70/92/563077092.db2.gz WRBBAAICBLTVQL-INIZCTEOSA-N 0 0 442.796 4.946 1 0 IJAFRN CCN(CC)C(=S)S[C@@H](C(=O)Nc1nnc(-c2ccccc2)o1)c1ccccc1 ZINC000031905218 563083780 /nfs/dbraw/zinc/08/37/80/563083780.db2.gz CDPQDKIBQOUTTN-QGZVFWFLSA-N 0 0 426.567 4.776 1 0 IJAFRN O=C1[C@H](Cc2ccccc2)Nc2ncnc(N3CCCCC3)c2N1Cc1ccc(Cl)cc1 ZINC000036382397 563093917 /nfs/dbraw/zinc/09/39/17/563093917.db2.gz SFUDRDOQRAVSOD-NRFANRHFSA-N 0 0 447.970 4.690 3 0 IJAFRN COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C ZINC000036384260 563094320 /nfs/dbraw/zinc/09/43/20/563094320.db2.gz LOLNSXBAUKBQAR-JTHBVZDNSA-N 0 0 436.552 4.528 3 0 IJAFRN O=c1c2cc(Cl)ccc2nc2n1-c1ccc(Cl)cc1C(=O)N[C@@H]2Cc1ccccc1 ZINC000036389182 563094976 /nfs/dbraw/zinc/09/49/76/563094976.db2.gz HIVDGWXIBYHGAZ-LJQANCHMSA-N 0 0 436.298 4.720 3 0 IJAFRN O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ccccc3[C@]12c1ccc(C(F)(F)F)cc1 ZINC000036410449 563095139 /nfs/dbraw/zinc/09/51/39/563095139.db2.gz YBEUYEIWJYUZHN-HSZRJFAPSA-N 0 0 440.396 4.657 1 0 IJAFRN COc1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1-c1c(Br)cnn1C ZINC000038309628 563097328 /nfs/dbraw/zinc/09/73/28/563097328.db2.gz YMVIRCYNRMVMJQ-UHFFFAOYSA-N 0 0 437.244 4.780 1 0 IJAFRN O=C(Nc1nccs1)[C@@H](CC1CCCC1)c1ccc(S(=O)(=O)C(F)(F)F)cc1 ZINC000038853471 563098554 /nfs/dbraw/zinc/09/85/54/563098554.db2.gz XQRKLUWRUXNULG-HNNXBMFYSA-N 0 0 432.489 4.739 1 0 IJAFRN CCCCOc1ccc2[nH]c(-c3ccccc3)c(C3=C(Br)C(=O)NC3=O)c2c1 ZINC000040379283 563099386 /nfs/dbraw/zinc/09/93/86/563099386.db2.gz SVRXSXULNUPEBV-UHFFFAOYSA-N 0 0 439.309 4.776 1 0 IJAFRN Cc1ccccc1NC(=O)Nc1ccc(-c2cnc3c(Br)cnn3c2N)cc1 ZINC000040394514 563100454 /nfs/dbraw/zinc/10/04/54/563100454.db2.gz ZRFXOTCHSYERKM-UHFFFAOYSA-N 0 0 437.301 4.693 1 0 IJAFRN Cc1cc(Cl)ccc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1 ZINC000040394671 563100585 /nfs/dbraw/zinc/10/05/85/563100585.db2.gz OVVYXZVWNGQLQD-UHFFFAOYSA-N 0 0 427.854 4.962 1 0 IJAFRN C[C@H](CC(=O)OC[C@@]1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1)CC(C)(C)C ZINC000040401712 563100937 /nfs/dbraw/zinc/10/09/37/563100937.db2.gz BXISOVMQIGEZCL-KWXPJKNRSA-N 0 0 442.474 4.772 1 0 IJAFRN CN1c2ccc(Cl)cc2C(=O)N[C@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O ZINC000040764048 563106472 /nfs/dbraw/zinc/10/64/72/563106472.db2.gz PJDJUMRQDCMBGD-HXUWFJFHSA-N 0 0 425.315 4.978 1 0 IJAFRN COc1ccc(CSc2nc(Cc3cccc(Br)c3)c(C)c(=O)[nH]2)cc1 ZINC000040845753 563107456 /nfs/dbraw/zinc/10/74/56/563107456.db2.gz FNJVPVOGKISWNI-UHFFFAOYSA-N 0 0 431.355 4.733 1 0 IJAFRN Cc1ccc(CN2C[C@]3(CC(C)(C)Oc4ccc(Br)cc43)OCC2=O)cc1 ZINC000040860395 563108041 /nfs/dbraw/zinc/10/80/41/563108041.db2.gz PILYOTRTILRYIQ-QFIPXVFZSA-N 0 0 430.342 4.573 1 0 IJAFRN CC(C)[C@H](CO)Nc1nc2c(ncn2C(C)C)c(NCc2ccc(-c3cccnc3)cc2)n1 ZINC000040864179 563108621 /nfs/dbraw/zinc/10/86/21/563108621.db2.gz IYXZIWWZTOYESX-NRFANRHFSA-N 0 0 445.571 4.510 1 0 IJAFRN CCCC[C@H](CC)C(=O)OC[C@]1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1 ZINC000040866768 563108881 /nfs/dbraw/zinc/10/88/81/563108881.db2.gz XFEWFVQQGALADA-OSZUCUMASA-N 0 0 428.447 4.526 1 0 IJAFRN Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCC[C@H]3O)CC2)nc1 ZINC000040896686 563110474 /nfs/dbraw/zinc/11/04/74/563110474.db2.gz DVGFVGFAANTCRO-JOCHJYFZSA-N 0 0 448.592 4.776 1 0 IJAFRN Cn1c(=O)[nH]c2c1nccc2Oc1ccc(NC(=O)Nc2cccc(C(C)(C)C)c2)cc1 ZINC000040950941 563113874 /nfs/dbraw/zinc/11/38/74/563113874.db2.gz IAPAAIXZUSADFK-UHFFFAOYSA-N 0 0 431.496 4.995 1 0 IJAFRN Cn1nccc1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc32)CC1 ZINC000040953959 563114362 /nfs/dbraw/zinc/11/43/62/563114362.db2.gz MUYAUANIHANQPU-UHFFFAOYSA-N 0 0 428.584 4.583 1 0 IJAFRN CCOc1ccc2[nH+]c(C)cc(Nc3ccc(S(=O)(=O)[N-]c4cc(C)on4)cc3)c2c1 ZINC000040973297 563115015 /nfs/dbraw/zinc/11/50/15/563115015.db2.gz DALCZTSFQFYNNV-UHFFFAOYSA-N 0 0 438.509 4.783 1 0 IJAFRN 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ZINC000072112020 563163466 /nfs/dbraw/zinc/16/34/66/563163466.db2.gz ZJPDUAPSHUPFNF-UHFFFAOYSA-N 0 0 441.535 4.539 1 0 IJAFRN C[NH+](C)C[C@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(C(=O)[O-])cc4)cc3)ccc2C1 ZINC000072113072 563163553 /nfs/dbraw/zinc/16/35/53/563163553.db2.gz XZVWWFWTYRYEDX-SFHVURJKSA-N 0 0 428.532 4.971 1 0 IJAFRN CCc1c(CN2CCCc3ccccc32)nc(SCC(=O)c2ccc(C)cc2)[nH]c1=O ZINC000072176451 563165715 /nfs/dbraw/zinc/16/57/15/563165715.db2.gz BTOPBLQJAJYHTD-UHFFFAOYSA-N 0 0 433.577 4.569 1 0 IJAFRN COc1ccccc1NC(=O)N1CCC(c2nc(-c3cc4ccccc4cn3)no2)CC1 ZINC000072180723 563166930 /nfs/dbraw/zinc/16/69/30/563166930.db2.gz ZXSJKFQUKOHAAN-UHFFFAOYSA-N 0 0 429.480 4.705 1 0 IJAFRN CCc1sc(-c2ccccc2S(C)(=O)=O)cc1C(=O)Nc1nc2c(s1)CCCC2 ZINC000072181363 563167222 /nfs/dbraw/zinc/16/72/22/563167222.db2.gz FTWDCWOSYLHJLC-UHFFFAOYSA-N 0 0 446.619 4.969 1 0 IJAFRN COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(C)cc3C)[C@@H](c3ccncc3)[C@H]1C2 ZINC000072183514 563167591 /nfs/dbraw/zinc/16/75/91/563167591.db2.gz 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O=C(Nc1ccc(Br)cc1)c1c(=O)oc(-c2ccccc2)cc1N1CCCC1 ZINC000084738965 563178924 /nfs/dbraw/zinc/17/89/24/563178924.db2.gz KKVAJOAMDUFRFJ-UHFFFAOYSA-N 0 0 439.309 4.922 1 0 IJAFRN O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OC[C@@H]2c1ccccc1 ZINC000095552404 563180892 /nfs/dbraw/zinc/18/08/92/563180892.db2.gz BZGHRPJJDHHINJ-XJRHHUCISA-N 0 0 440.543 4.682 1 0 IJAFRN COc1ccc(C2=NN(C(=O)c3ccc4c(c3)OCCO4)[C@@H](c3cccc(F)c3)C2)cc1 ZINC000095563212 563182838 /nfs/dbraw/zinc/18/28/38/563182838.db2.gz HGRZGGJMAVVQFH-JOCHJYFZSA-N 0 0 432.451 4.597 1 0 IJAFRN COc1ccc([C@@H](C(=O)NC(C)(C)C)n2c3ccccc3nc(-c3ccccc3)c2=O)cc1 ZINC000095564427 563183165 /nfs/dbraw/zinc/18/31/65/563183165.db2.gz KADJTQXLXQXLII-DEOSSOPVSA-N 0 0 441.531 4.576 3 0 IJAFRN Cc1cc(C)nc(NC(=S)N2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)c1 ZINC000095569355 563184091 /nfs/dbraw/zinc/18/40/91/563184091.db2.gz GCPCEIVUVCEEAE-UHFFFAOYSA-N 0 0 443.576 4.897 1 0 IJAFRN Cc1cccc(C)c1N1CCN([C@H](c2cc3ccccc3o2)c2nnnn2C(C)(C)C)CC1 ZINC000095569604 563184151 /nfs/dbraw/zinc/18/41/51/563184151.db2.gz KLHCOFNXZPIZQJ-XMMPIXPASA-N 0 0 444.583 4.703 3 0 IJAFRN CC(C)[C@@H](NC(=O)NCCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1 ZINC000095575191 563185604 /nfs/dbraw/zinc/18/56/04/563185604.db2.gz DKCQJLZFCPQSPK-HSZRJFAPSA-N 0 0 442.003 4.613 1 0 IJAFRN O=C1CSC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cc3cc(F)ccc3nc2Cl)=N1 ZINC000095575557 563185729 /nfs/dbraw/zinc/18/57/29/563185729.db2.gz UTEKUXWOQMTIJU-SFHVURJKSA-N 0 0 442.878 4.947 1 0 IJAFRN CC1(C)OC[C@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccccc4N)cc2CC3)O1 ZINC000095577740 563186463 /nfs/dbraw/zinc/18/64/63/563186463.db2.gz XOFVKXUECVHKCQ-NRFANRHFSA-N 0 0 444.531 4.872 1 0 IJAFRN Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)C)N3CCCC4(CCCCC4)C3)cc2c1 ZINC000095580622 563187401 /nfs/dbraw/zinc/18/74/01/563187401.db2.gz ISFJSAHABZWIEI-QFIPXVFZSA-N 0 0 434.588 4.540 1 0 IJAFRN CCCOc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OCC)c(OCCC)c2)ccc1O ZINC000095581494 563187566 /nfs/dbraw/zinc/18/75/66/563187566.db2.gz 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RPXWZKCAHYGWQO-UHFFFAOYSA-N 0 0 431.502 4.654 1 0 IJAFRN CC[C@H](NC(=O)c1c2ccccc2nc(-c2ccccc2)c1OCC(N)=O)c1ccccc1 ZINC000013795712 563007301 /nfs/dbraw/zinc/00/73/01/563007301.db2.gz GPJYDPXEESGYHL-NRFANRHFSA-N 0 0 439.515 4.647 1 0 IJAFRN CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(C)=O)cccn12 ZINC000013801065 563007880 /nfs/dbraw/zinc/00/78/80/563007880.db2.gz UXUSILZWZWKUIH-UHFFFAOYSA-N 0 0 426.948 4.804 1 0 IJAFRN CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CO ZINC000013827821 563010799 /nfs/dbraw/zinc/01/07/99/563010799.db2.gz JKTNFAZWLYKLCM-UHFFFAOYSA-N 0 0 436.556 4.742 1 0 IJAFRN COc1cc(OC)c([C@@H]2CC(=O)c3c(O)cc(OC)c(CC=C(C)C)c3O2)c(OC)c1 ZINC000014648242 563014722 /nfs/dbraw/zinc/01/47/22/563014722.db2.gz CQHDMUSZBYPHBO-NRFANRHFSA-N 0 0 428.481 4.642 1 0 endogenous,in-man IJAFRN Cc1cc(C(=O)N2CCc3c4ccccc4n(Cc4ccc(O)cc4)c3C2)cc(C)c1O ZINC000014946256 563015379 /nfs/dbraw/zinc/01/53/79/563015379.db2.gz RTAXQEFKCLFSDS-UHFFFAOYSA-N 0 0 426.516 4.916 1 0 IJAFRN COc1ccc(-c2nc(-c3ccccc3)[nH]c2CCNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000014978229 563017126 /nfs/dbraw/zinc/01/71/26/563017126.db2.gz DSLOKYMAUNMOMC-UHFFFAOYSA-N 0 0 447.560 4.582 1 0 IJAFRN CCN(CC)c1nc2cc(OC)c(OC)cc2c(Nc2cccc(Br)c2)n1 ZINC000026182738 563029596 /nfs/dbraw/zinc/02/95/96/563029596.db2.gz QBVUQMSIWGXICW-UHFFFAOYSA-N 0 0 431.334 4.999 1 0 IJAFRN CCc1nc2c(nc(C)cc2C)n1Cc1ccc(Oc2ccccc2-c2nn[nH]n2)cc1 ZINC000026186108 563029771 /nfs/dbraw/zinc/02/97/71/563029771.db2.gz HKVMOTGUUWIFJB-UHFFFAOYSA-N 0 0 425.496 4.631 1 0 IJAFRN COc1ccc(C2(Cc3cc(OC)c(OC)c(OC)c3)SCCCS2)cc1OC ZINC000026392502 563031621 /nfs/dbraw/zinc/03/16/21/563031621.db2.gz HKXSAUMGVDJPEE-UHFFFAOYSA-N 0 0 436.595 4.995 1 0 IJAFRN Cc1ccc(C(=O)N/C(C(=O)N2CCCCC2)=C(/Br)c2ccccc2)cc1 ZINC000026637577 563034282 /nfs/dbraw/zinc/03/42/82/563034282.db2.gz YJGRLCCTEFPWHE-FMQUCBEESA-N 0 0 427.342 4.501 1 0 IJAFRN COC(=O)[C@H]1CCC[C@@H](Nc2n[nH]c3cccc(OCc4cnc(Cl)c(Cl)c4)c32)C1 ZINC000026725812 563035734 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4.820 1 0 IJAFRN Cc1nn(Cc2ccccc2)c(=O)c2nc(-c3ccccn3)n3nc(-c4ccccc4)cc3c12 ZINC000028523421 563056270 /nfs/dbraw/zinc/05/62/70/563056270.db2.gz KVDDNKXPTFTLQS-UHFFFAOYSA-N 0 0 444.498 4.525 1 0 IJAFRN C[C@@H]1CC(=O)Nc2c(CCN3CCN(c4nsc5ccccc54)CC3)cc(Cl)cc21 ZINC000028527344 563057042 /nfs/dbraw/zinc/05/70/42/563057042.db2.gz RBLPPBDKZLTTRW-OAHLLOKOSA-N 0 0 441.000 4.760 1 0 IJAFRN COc1ccc(CN2c3cc(C(F)(F)F)ccc3S(=O)(=O)N(C)c3cccnc32)cc1 ZINC000028637291 563059871 /nfs/dbraw/zinc/05/98/71/563059871.db2.gz FJODNRYCXVMLQG-UHFFFAOYSA-N 0 0 449.454 4.586 1 0 IJAFRN COC(=O)C1(c2ccccc2)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1 ZINC000028818979 563065021 /nfs/dbraw/zinc/06/50/21/563065021.db2.gz FCIMYTUSSJXIBY-UHFFFAOYSA-N 0 0 449.473 4.686 1 0 IJAFRN O=c1c(Br)cc2ccccc2n1Cc1nc2ccccc2n1CCCCF ZINC000028824454 563066043 /nfs/dbraw/zinc/06/60/43/563066043.db2.gz SIUOYIGXBSDBID-UHFFFAOYSA-N 0 0 428.305 4.912 1 0 IJAFRN O=C(Nc1ccc(SC(F)(F)F)cc1)c1cc(I)ccc1O ZINC000028863598 563067066 /nfs/dbraw/zinc/06/70/66/563067066.db2.gz FQIZDJKWGLKLJN-UHFFFAOYSA-N 0 0 439.196 4.861 1 0 IJAFRN Cn1ncc(NCc2ccncc2)c1C(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1 ZINC000028889961 563068313 /nfs/dbraw/zinc/06/83/13/563068313.db2.gz CXDIVNNNEZJXQW-UHFFFAOYSA-N 0 0 443.351 4.717 1 0 IJAFRN Cc1ccc(-c2ncc(C(=O)N[C@@H]3Cc4ccccc4[C@H]3O)nc2-c2ccc(C)cc2)cc1 ZINC000028900288 563069033 /nfs/dbraw/zinc/06/90/33/563069033.db2.gz YGAKCSKFGGMSCU-YIXXDRMTSA-N 0 0 435.527 4.816 1 0 IJAFRN CC(C)CCn1c(Cn2c3ccccc3n(C(C)C)c2=O)nc2cc(C(=O)N(C)C)ccc21 ZINC000028952200 563069745 /nfs/dbraw/zinc/06/97/45/563069745.db2.gz PZEUAWRUEZDTIS-UHFFFAOYSA-N 0 0 447.583 4.530 1 0 IJAFRN CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)cc1 ZINC000029045168 563072510 /nfs/dbraw/zinc/07/25/10/563072510.db2.gz TYRFFCXDCSRBCY-UHFFFAOYSA-N 0 0 426.504 4.514 1 0 IJAFRN Nc1ccc(-c2ccc(N3CCN(c4ccccc4)CC3)cc2)cc1NC(=O)c1cccnc1 ZINC000029126956 563074750 /nfs/dbraw/zinc/07/47/50/563074750.db2.gz OCJOBHTXEMUYMU-UHFFFAOYSA-N 0 0 449.558 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COc1ccc(-n2c(=O)c3ccc(C(=O)Nc4cccc(C)c4)cc3[nH]c2=S)cc1OC ZINC000045374871 563133603 /nfs/dbraw/zinc/13/36/03/563133603.db2.gz WBHYTTOQTGEHPI-UHFFFAOYSA-N 0 0 447.516 4.626 1 0 IJAFRN Cc1cc(C)c(C(=O)OC[C@]2(CO)C/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)c(C)c1 ZINC000045497984 563134623 /nfs/dbraw/zinc/13/46/23/563134623.db2.gz HKOBNVXJNNSUJO-IWRBETTQSA-N 0 0 448.437 4.549 1 0 IJAFRN CCO[C@H](Cc1ccc(OCCC[N@H+]2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)[O-] ZINC000045498802 563134745 /nfs/dbraw/zinc/13/47/45/563134745.db2.gz HLXCLAAZYBEHKD-XMMPIXPASA-N 0 0 443.971 4.930 1 0 IJAFRN C[C@H]1CN(C(=O)c2ccc(-c3cccc(F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1 ZINC000049035773 563136328 /nfs/dbraw/zinc/13/63/28/563136328.db2.gz LGKIWGDJKNJYMG-SFHVURJKSA-N 0 0 441.506 4.961 1 0 IJAFRN CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)O)cc2)cc1 ZINC000049052599 563136958 /nfs/dbraw/zinc/13/69/58/563136958.db2.gz VTKKRJPEDJJDSW-UHFFFAOYSA-N 0 0 447.601 4.503 1 0 IJAFRN CCCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c32)cc1 ZINC000049068369 563137508 /nfs/dbraw/zinc/13/75/08/563137508.db2.gz YMYKJEXCZOHXBF-UHFFFAOYSA-N 0 0 449.515 4.592 1 0 IJAFRN Cc1cc(=O)oc2c1ccc(OC(C)C)c2CSC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000049802779 563139934 /nfs/dbraw/zinc/13/99/34/563139934.db2.gz DJFHTZGORKEJNC-BJKOFHAPSA-N 0 0 444.549 4.770 1 0 IJAFRN CCc1nc2c(OCc3ccc(OC)cc3)cccn2c1N(C)C(=O)c1ccc(OC)cc1 ZINC000061895393 563147123 /nfs/dbraw/zinc/14/71/23/563147123.db2.gz QWPLEFBPPMJFGV-UHFFFAOYSA-N 0 0 445.519 4.770 3 0 IJAFRN COc1cccc(-c2cc3nc(NCCOc4ccccc4Cl)n(C)c(=O)c3s2)c1 ZINC000061904623 563148122 /nfs/dbraw/zinc/14/81/22/563148122.db2.gz QCOFXINUPUJPQK-UHFFFAOYSA-N 0 0 441.940 4.815 3 0 IJAFRN O=CNc1cc(-c2ccc(C(=O)NC3CC3)cc2)cn2c(-c3ccc(F)c(Cl)c3)cnc12 ZINC000061904401 563148125 /nfs/dbraw/zinc/14/81/25/563148125.db2.gz HGLGJENHBOYGKQ-UHFFFAOYSA-N 0 0 448.885 4.921 3 0 IJAFRN COc1ccc(NC(=O)C[C@H]2C(=O)N(CCc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 ZINC000061923240 563149502 /nfs/dbraw/zinc/14/95/02/563149502.db2.gz 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/nfs/dbraw/zinc/16/43/45/563164345.db2.gz PSQKROPAUXFMFR-MDZDMXLPSA-N 0 0 434.517 4.606 1 0 IJAFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000072180650 563166959 /nfs/dbraw/zinc/16/69/59/563166959.db2.gz LEGFPQJZUYCADA-SXYRFLAXSA-N 0 0 434.661 4.733 1 0 IJAFRN CN(C)C(=S)Nc1cccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)c1 ZINC000073157465 563169213 /nfs/dbraw/zinc/16/92/13/563169213.db2.gz HBCDDHOGXZEZJX-UHFFFAOYSA-N 0 0 432.958 4.623 1 0 IJAFRN CCCCN(C)C(=O)Cn1c2nc3ccccc3c(C)c2c(=O)n1-c1ccc(Cl)cc1 ZINC000073170170 563169860 /nfs/dbraw/zinc/16/98/60/563169860.db2.gz WJESTVRVMMFKFK-UHFFFAOYSA-N 0 0 436.943 4.561 1 0 IJAFRN COc1ccc([C@H](NC(=O)COc2ccc(Cl)cc2Cl)P(=O)(OC)OC)cc1 ZINC000073222970 563170796 /nfs/dbraw/zinc/17/07/96/563170796.db2.gz IEDHWDUCAZCLRV-GOSISDBHSA-N 0 0 448.239 4.682 1 0 IJAFRN CC(C)c1c(OC[C@H](O)CN2CCOCC2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C ZINC000082149711 563172992 /nfs/dbraw/zinc/17/29/92/563172992.db2.gz QLJLMMVPPOKPCF-WMVAVLGLSA-N 0 0 429.645 4.912 1 0 IJAFRN Nc1ncc(C(=O)Nc2ccccc2)c2sc(-c3ccc(N4CCOCC4)cc3)cc21 ZINC000082157781 563173752 /nfs/dbraw/zinc/17/37/52/563173752.db2.gz JCLVRHLKXKPHHX-UHFFFAOYSA-N 0 0 430.533 4.634 1 0 IJAFRN [NH3+][C@H](CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)[O-] ZINC000082156934 563173778 /nfs/dbraw/zinc/17/37/78/563173778.db2.gz MLIPKGLXHUBXKK-LJQANCHMSA-N 0 0 447.535 4.922 1 0 IJAFRN CCc1cccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)c1 ZINC000084620094 563174667 /nfs/dbraw/zinc/17/46/67/563174667.db2.gz REEVNDMVOWQIPI-QFIPXVFZSA-N 0 0 429.568 4.624 1 0 IJAFRN Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1NC(=O)/C=C/c1cncnc1 ZINC000084687907 563175904 /nfs/dbraw/zinc/17/59/04/563175904.db2.gz BPVOKEATHPELDE-XVNBXDOJSA-N 0 0 427.291 4.996 1 0 IJAFRN CCCN1C(=O)C(=Nc2ccc(Br)cc2)C(C(=O)OCC)[C@@H]1c1ccccc1 ZINC000084724705 563178123 /nfs/dbraw/zinc/17/81/23/563178123.db2.gz DNNPUGDVKUWVJZ-FQEVSTJZSA-N 0 0 443.341 4.672 1 0 IJAFRN COc1ccc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)cc1 ZINC000084740328 563179011 /nfs/dbraw/zinc/17/90/11/563179011.db2.gz IJHZZNGTHXCEFT-UHFFFAOYSA-N 0 0 428.521 4.844 1 0 IJAFRN O=C(CSc1nncnc1-c1ccccc1Cl)Nc1ccccc1Br ZINC000095562583 563182652 /nfs/dbraw/zinc/18/26/52/563182652.db2.gz ORWNMUBNNBCPTD-UHFFFAOYSA-N 0 0 435.734 4.685 1 0 IJAFRN CCCn1cnc2c1nc(N[C@H](CC)CO)nc2NC(c1ccccc1)c1ccccc1 ZINC000095562897 563182776 /nfs/dbraw/zinc/18/27/76/563182776.db2.gz LECODPVGGAGDDA-HXUWFJFHSA-N 0 0 430.556 4.621 1 0 IJAFRN O=C(NCc1ccccc1)[C@@H](C1CC1)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 ZINC000095566757 563183668 /nfs/dbraw/zinc/18/36/68/563183668.db2.gz MQEIHMWHMRXADQ-AREMUKBSSA-N 0 0 448.526 4.812 3 0 IJAFRN CCOC(=O)[C@]12Cc3ccc(C)cc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12 ZINC000095569431 563184066 /nfs/dbraw/zinc/18/40/66/563184066.db2.gz NHXPQRRVWUTAQQ-SQHAQQRYSA-N 0 0 433.548 4.890 3 0 IJAFRN COc1cc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21 ZINC000095571232 563184417 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441.362 4.732 1 0 IJAFRN CCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCC1 ZINC000096172592 563195727 /nfs/dbraw/zinc/19/57/27/563195727.db2.gz IFHDMLBXNGHZNE-UHFFFAOYSA-N 0 0 431.558 4.614 1 0 IJAFRN O=C(NCc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1)c1ccccc1 ZINC000096174032 563196094 /nfs/dbraw/zinc/19/60/94/563196094.db2.gz UJSWKDPVCYFLNR-UHFFFAOYSA-N 0 0 444.498 4.983 1 0 IJAFRN Nc1c2ccccc2oc(=O)c1C(c1ccc(Cl)cc1)c1c(N)c2ccccc2oc1=O ZINC000096932376 563198807 /nfs/dbraw/zinc/19/88/07/563198807.db2.gz PHNXRLIEHDASOC-UHFFFAOYSA-N 0 0 444.874 4.897 1 0 IJAFRN COC(=O)c1cccc2c1NC(=O)[C@@]2(c1ccc(OC)cc1)c1cc(C(C)(C)C)ccc1O ZINC000096937517 563199547 /nfs/dbraw/zinc/19/95/47/563199547.db2.gz FDKCNVRRTKFZQZ-HHHXNRCGSA-N 0 0 445.515 4.771 1 0 IJAFRN C/C(=C\CC/C=C(\C)CC[C@H](O)[C@@](C)(O)CCO)CC/C=C(\C)CC[C@@H](O)C(C)(C)O ZINC000095486035 291386221 /nfs/dbraw/zinc/38/62/21/291386221.db2.gz JGHGYOFUBJGVCB-XXFMFYSOSA-N 0 0 440.665 4.572 1 0 biogenic,in-vitro IJAFRN COc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1 ZINC000000601066 562918590 /nfs/dbraw/zinc/91/85/90/562918590.db2.gz RDVMVFHKIXFZDK-UHFFFAOYSA-N 0 0 439.924 4.516 1 0 IJAFRN C[C@H]1C[C@H](Nc2ccc(Br)cc2)N(C(=O)c2ccc(Br)cc2)O1 ZINC000001636388 562923436 /nfs/dbraw/zinc/92/34/36/562923436.db2.gz MXMGZFYTHNNJMN-MEDUHNTESA-N 0 0 440.135 4.816 1 0 IJAFRN CC(=O)Oc1ccccc1C(=O)N(C(=S)OCCOc1ccccc1)c1ccccc1 ZINC000003648424 562937357 /nfs/dbraw/zinc/93/73/57/562937357.db2.gz BJJFGZYMIPZZFS-UHFFFAOYSA-N 0 0 435.501 4.639 1 0 IJAFRN Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cc(Br)cc(Br)c1 ZINC000003834006 562939107 /nfs/dbraw/zinc/93/91/07/562939107.db2.gz OOWBYEUZEAPDGF-UHFFFAOYSA-N 0 0 430.144 4.887 1 0 IJAFRN O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)c1cc2ccccc2o1 ZINC000004165988 562942437 /nfs/dbraw/zinc/94/24/37/562942437.db2.gz OOOJHZFXPHJLDO-OAHLLOKOSA-N 0 0 425.535 4.907 3 0 aggregator IJAFRN O=c1c(-c2ccc(F)cc2)nc2cnc(Oc3ccccc3)nc2n1Cc1cccs1 ZINC000004238677 562942885 /nfs/dbraw/zinc/94/28/85/562942885.db2.gz UOAWVVUEOGVZLQ-UHFFFAOYSA-N 0 0 430.464 4.895 1 0 IJAFRN COc1ccc(Oc2ncc3nc(-c4cccs4)c(=O)n(-c4ccccc4)c3n2)cc1 ZINC000004238521 562942900 /nfs/dbraw/zinc/94/29/00/562942900.db2.gz VEQFFJFQPUXWKO-UHFFFAOYSA-N 0 0 428.473 4.705 1 0 IJAFRN C/C(=C\c1ccccc1)C(=O)NCc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1 ZINC000006003663 562945677 /nfs/dbraw/zinc/94/56/77/562945677.db2.gz OMTAJWKVMRUJTG-LVZFUZTISA-N 0 0 437.543 4.860 1 0 IJAFRN O=C1C[C@@H](c2ccc(Cl)cc2)C2(C(=O)NC(=S)NC2=O)[C@H](c2ccc(Cl)cc2)C1 ZINC000006041403 562946054 /nfs/dbraw/zinc/94/60/54/562946054.db2.gz XQXNKCUGTQWTRM-IRXDYDNUSA-N 0 0 447.343 4.581 1 0 IJAFRN CCc1cccc(C)c1NC(=O)CCCN1c2ncccc2O[C@@H](c2ccccc2)C1=O ZINC000008588992 562951037 /nfs/dbraw/zinc/95/10/37/562951037.db2.gz SMMMIHGILTVSLZ-DEOSSOPVSA-N 0 0 429.520 4.838 1 0 IJAFRN Cc1nn(-c2ccccc2)c2c1c(C)cc(=O)n2Cc1ccc(Br)cc1F ZINC000008605790 562956875 /nfs/dbraw/zinc/95/68/75/562956875.db2.gz VGVQTDXPZNKTHH-UHFFFAOYSA-N 0 0 426.289 4.754 1 0 IJAFRN O=C(NCc1ccccc1)c1ccc(NC(=O)N2C[C@@H]3CCCN3c3ccccc32)cc1 ZINC000008610235 562958098 /nfs/dbraw/zinc/95/80/98/562958098.db2.gz MJNWRHPCAJXJNN-QFIPXVFZSA-N 0 0 426.520 4.638 1 0 aggregator IJAFRN COc1ccc(CCNC(=O)c2ccc3nc(CCc4ccccc4)oc3c2)cc1OC ZINC000008611666 562958721 /nfs/dbraw/zinc/95/87/21/562958721.db2.gz BLBCJLMZGGPNNL-UHFFFAOYSA-N 0 0 430.504 4.603 1 0 IJAFRN O=C(Cc1cccnc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000011524153 562978805 /nfs/dbraw/zinc/97/88/05/562978805.db2.gz IBAHDARYZDKLAE-UHFFFAOYSA-N 0 0 429.951 4.896 1 0 IJAFRN Cc1oc(-c2cccc(NC(=O)c3ccccn3)c2)nc1CNC(=O)c1cc(C)cc(C)c1 ZINC000011980497 562980096 /nfs/dbraw/zinc/98/00/96/562980096.db2.gz HPVVIOBKLBEUMP-UHFFFAOYSA-N 0 0 440.503 4.844 1 0 IJAFRN O=S(=O)(c1cccc2ccccc21)N1Cc2cc(O)ccc2[C@H](c2ccc(O)cc2)C1 ZINC000012353878 562981180 /nfs/dbraw/zinc/98/11/80/562981180.db2.gz LXRCRKABAIYOCQ-DEOSSOPVSA-N 0 0 431.513 4.587 1 0 IJAFRN CC(C)CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCC(C)C ZINC000012726533 562983088 /nfs/dbraw/zinc/98/30/88/562983088.db2.gz JFXFWIPDKFOJSC-UHFFFAOYSA-N 0 0 435.565 4.658 3 0 IJAFRN CC(C)C(=O)Nc1sc2c(c1C(=O)c1ccccc1Cl)CCN(C(=O)C1CC1)C2 ZINC000013442714 562986561 /nfs/dbraw/zinc/98/65/61/562986561.db2.gz ZUHLYDMKJGHTRI-UHFFFAOYSA-N 0 0 430.957 4.522 1 0 IJAFRN FC(F)(F)c1cc(Br)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1 ZINC000013582601 562994775 /nfs/dbraw/zinc/99/47/75/562994775.db2.gz LVHOFIUXRMSCFN-UHFFFAOYSA-N 0 0 435.207 4.711 1 0 IJAFRN O=C(NCc1ccccc1)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1 ZINC000013656973 562999467 /nfs/dbraw/zinc/99/94/67/562999467.db2.gz MMCVGMMTBXXTBF-AZGAKELHSA-N 0 0 435.564 4.839 3 0 IJAFRN O=C(OCc1ccccc1)c1ccc(-c2ccc3oc(N4CCOCC4)cc(=O)c3c2)cc1 ZINC000013677059 563000611 /nfs/dbraw/zinc/00/06/11/563000611.db2.gz BDWSCGYCIUCUFX-UHFFFAOYSA-N 0 0 441.483 4.654 1 0 IJAFRN Cc1c(=O)[nH]c(SCc2ccc3c(c2)OCO3)nc1Cc1c(Cl)cccc1Cl ZINC000013677589 563000657 /nfs/dbraw/zinc/00/06/57/563000657.db2.gz LUHFWPAJZPMGRW-UHFFFAOYSA-N 0 0 435.332 4.997 1 0 IJAFRN 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ZINC000072183554 563167683 /nfs/dbraw/zinc/16/76/83/563167683.db2.gz GEHMVLFTYSTJHJ-NLFFAJNJSA-N 0 0 442.519 4.881 1 0 IJAFRN O=S(=O)(c1cccc2cccnc21)N1Cc2ccccc2COC[C@@H]1Cc1ccccc1 ZINC000072316530 563168386 /nfs/dbraw/zinc/16/83/86/563168386.db2.gz PXVLWZSQRKDBEM-DEOSSOPVSA-N 0 0 444.556 4.567 1 0 IJAFRN CCCc1ccccc1OC[C@@H](O)COc1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000073199144 563170167 /nfs/dbraw/zinc/17/01/67/563170167.db2.gz KJDYLMKAHXVKSK-BRLDDBHUSA-N 0 0 429.563 4.787 1 0 IJAFRN Nc1nn(-c2ccccc2)c(Nc2ccccc2)c1-c1nnc(NC(=O)c2ccccc2)o1 ZINC000082158249 563174010 /nfs/dbraw/zinc/17/40/10/563174010.db2.gz URKIKBJFBXZPPP-UHFFFAOYSA-N 0 0 437.463 4.500 1 0 IJAFRN COCC(=O)N[C@@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 ZINC000084707015 563177021 /nfs/dbraw/zinc/17/70/21/563177021.db2.gz ZOEVPGZKQFUFNZ-QGZVFWFLSA-N 0 0 446.334 4.822 1 0 IJAFRN CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000084868393 563179982 /nfs/dbraw/zinc/17/99/82/563179982.db2.gz BMTTUHNUPKSNHI-XCTRBCSVSA-N 0 0 434.661 4.733 1 0 IJAFRN CC(C)C[C@H](C(N)=O)N(Cc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095557448 563181653 /nfs/dbraw/zinc/18/16/53/563181653.db2.gz COPIVTLAYAMRME-OAQYLSRUSA-N 0 0 437.005 4.554 1 0 IJAFRN CNC(=O)c1cc2cccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c2[nH]1 ZINC000095562913 563182766 /nfs/dbraw/zinc/18/27/66/563182766.db2.gz YQRJOMYISHUKRA-UHFFFAOYSA-N 0 0 444.539 4.963 1 0 IJAFRN COc1ccc([C@H](C(=O)NC(C)(C)C)n2c3ccccc3nc(-c3ccccc3)c2=O)cc1 ZINC000095564426 563183187 /nfs/dbraw/zinc/18/31/87/563183187.db2.gz KADJTQXLXQXLII-XMMPIXPASA-N 0 0 441.531 4.576 3 0 IJAFRN O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(Br)c(Cl)nc2C1 ZINC000095565172 563183242 /nfs/dbraw/zinc/18/32/42/563183242.db2.gz IZDGERCBGDYNKR-UHFFFAOYSA-N 0 0 443.050 4.627 1 0 IJAFRN CCCCCNC(=O)[C@@H](C1CC1)n1c2ccccc2nc(-c2cc3ccccc3[nH]2)c1=O ZINC000095568072 563183830 /nfs/dbraw/zinc/18/38/30/563183830.db2.gz ICCZNCSGBITDGK-XMMPIXPASA-N 0 0 428.536 4.802 3 0 IJAFRN O=C(NC1CCCCC1)[C@@H](c1ccccc1)n1c(=O)c(-c2ccco2)nc2ccccc21 ZINC000095568565 563183930 /nfs/dbraw/zinc/18/39/30/563183930.db2.gz DIADXCMMNWBETB-XMMPIXPASA-N 0 0 427.504 4.695 3 0 IJAFRN COc1cc(/C=C2\OC[C@@H]3CCC[C@H](c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1 ZINC000095572412 563184771 /nfs/dbraw/zinc/18/47/71/563184771.db2.gz PCYFATWBGYHQBI-BOLJMQTPSA-N 0 0 447.510 4.822 1 0 IJAFRN O=C1CSC(N2N=C(c3cccc(F)c3)C[C@H]2c2cc3cc(F)ccc3nc2Cl)=N1 ZINC000095572558 563184886 /nfs/dbraw/zinc/18/48/86/563184886.db2.gz MWMWNROGRSQSKR-SFHVURJKSA-N 0 0 442.878 4.947 1 0 IJAFRN CC1(C)OC[C@H](COc2ccc3c(c2)CCc2cc(Nc4ccccc4N)ccc2C3=O)O1 ZINC000095576665 563186052 /nfs/dbraw/zinc/18/60/52/563186052.db2.gz HZALJZIIPRDRDR-NRFANRHFSA-N 0 0 444.531 4.872 1 0 IJAFRN O=C(CSc1nnc(-c2cc(Br)c(Br)[nH]2)o1)c1ccccc1 ZINC000095577692 563186490 /nfs/dbraw/zinc/18/64/90/563186490.db2.gz RVKVKBDAACRFAA-UHFFFAOYSA-N 0 0 443.120 4.565 1 0 IJAFRN COc1cc(O)c([C@@H](CC(=O)Nc2ccc(C)cc2)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000095581808 563187667 /nfs/dbraw/zinc/18/76/67/563187667.db2.gz LYCXCEMDNGPEIR-IBGZPJMESA-N 0 0 435.476 4.607 1 0 IJAFRN C[C@@H]1CCCC[C@@H]1Oc1cc(CCc2ccccc2)[nH]c(=O)c1I ZINC000095591389 563190280 /nfs/dbraw/zinc/19/02/80/563190280.db2.gz JOQSOUQPISXBMA-PBHICJAKSA-N 0 0 437.321 4.722 1 0 IJAFRN CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@H]1CO ZINC000095599744 563192526 /nfs/dbraw/zinc/19/25/26/563192526.db2.gz GKEXEEJLCYEBRL-NIJXNBFTSA-N 0 0 434.486 4.646 1 0 IJAFRN CC(C)(C)c1[nH]nc2c1[C@H](c1cccc[n+]1[O-])N(c1ccc(-c3cccs3)cc1)C2=O ZINC000096177172 563196330 /nfs/dbraw/zinc/19/63/30/563196330.db2.gz ZTFNFNRVSHTOCP-NRFANRHFSA-N 0 0 430.533 4.819 1 0 IJAFRN COc1ncccc1[C@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(Br)cc1 ZINC000096177217 563196449 /nfs/dbraw/zinc/19/64/49/563196449.db2.gz JCWBTVPDEBKHMV-KRWDZBQOSA-N 0 0 441.329 4.623 1 0 IJAFRN CC(C)[C@@]1(CC(C)(C)O)CCN([C@@H](C)c2ccc(-c3ccn(C)c(=O)c3)cc2)C(=O)O1 ZINC000096178566 563196486 /nfs/dbraw/zinc/19/64/86/563196486.db2.gz FEQAOIMIVXHADA-BVZFJXPGSA-N 0 0 426.557 4.511 1 0 IJAFRN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(Cl)c1)c1cc(Cl)ccc1O ZINC000096932408 563198810 /nfs/dbraw/zinc/19/88/10/563198810.db2.gz OELLOODSYMMOQI-IBGZPJMESA-N 0 0 429.303 4.679 1 0 IJAFRN CC(=O)N1N=C(c2ccccc2Br)C[C@@H]1c1cc2nc(N)oc2c(Cl)c1 ZINC000096934820 563199401 /nfs/dbraw/zinc/19/94/01/563199401.db2.gz UROKNUHHYBYADL-MRXNPFEDSA-N 0 0 433.693 4.524 1 0 IJAFRN C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000085551939 574416642 /nfs/dbraw/zinc/41/66/42/574416642.db2.gz NTIXPPFPXLYJCT-NGJBGURGSA-N 0 0 436.677 4.525 1 0 endogenous,in-man IJAFRN CCCCC/C=C\C/C=C\CCCCC[C@H](O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000096094914 717141047 /nfs/dbraw/zinc/14/10/47/717141047.db2.gz WQYXCASYXUFNSI-LBDVSKOWSA-O 0 0 440.645 4.863 1 0 in-vitro IJAFRN NC(=O)N(O)Cc1ccc(OCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1 ZINC000000600941 562918594 /nfs/dbraw/zinc/91/85/94/562918594.db2.gz VZVXPCJKZMJSDV-UHFFFAOYSA-N 0 0 437.443 4.720 1 0 IJAFRN COc1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c(C(F)(F)F)n1 ZINC000000601834 562918737 /nfs/dbraw/zinc/91/87/37/562918737.db2.gz VTXIMXSYKSVSGP-UHFFFAOYSA-N 0 0 425.403 4.986 1 0 IJAFRN COc1cc([C@@H]2O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H](C)[C@H]2C)cc(OC)c1OC ZINC000001531912 562922347 /nfs/dbraw/zinc/92/23/47/562922347.db2.gz ZPINJJOPURFFNV-LPINMEDASA-N 0 0 432.513 4.823 1 0 biogenic,in-vitro IJAFRN Cn1c2ccccc2c2c1CN(CCCCN1CCc3c4ccccc4n(C)c3C1=O)CC2 ZINC000001623029 562923230 /nfs/dbraw/zinc/92/32/30/562923230.db2.gz ITTVONNXYCIBME-UHFFFAOYSA-N 0 0 440.591 4.507 1 0 IJAFRN O=C(c1ccccc1)[C@H]1C[C@]2(CC[C@]1(O)c1ccccc1)CC(=O)Nc1ccccc1C2=O ZINC000001648839 562923788 /nfs/dbraw/zinc/92/37/88/562923788.db2.gz UUFJIGUPTRGAKK-OFEZKSIWSA-N 0 0 439.511 4.769 1 0 IJAFRN COc1ccc(NC(=O)c2cc(NC(=O)/C=C/c3ccccc3)c(OC)c(OC)c2)cc1 ZINC000001662004 562924289 /nfs/dbraw/zinc/92/42/89/562924289.db2.gz CMPPFKJTLMRARR-NTEUORMPSA-N 0 0 432.476 4.617 1 0 IJAFRN CCN1c2ncc(CSc3nc(C)cc(C)n3)cc2C(=O)Nc2c(C)cc(Cl)nc21 ZINC000003611240 562936752 /nfs/dbraw/zinc/93/67/52/562936752.db2.gz PKICVKLKMOBLLB-UHFFFAOYSA-N 0 0 440.960 4.861 1 0 IJAFRN CNc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl ZINC000003814599 562938461 /nfs/dbraw/zinc/93/84/61/562938461.db2.gz AYXIMYXGBUQQHM-UHFFFAOYSA-N 0 0 429.851 4.657 1 0 IJAFRN COc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1C(=O)c1cccnc1 ZINC000004142151 562942270 /nfs/dbraw/zinc/94/22/70/562942270.db2.gz FRQIEXKCFLSKIF-FQEVSTJZSA-N 0 0 436.309 4.844 3 0 IJAFRN O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1cc2ccccc2o1 ZINC000004165973 562942464 /nfs/dbraw/zinc/94/24/64/562942464.db2.gz OOOJHZFXPHJLDO-HNNXBMFYSA-N 0 0 425.535 4.907 3 0 aggregator IJAFRN O=c1c(-c2ccc(F)cc2)nc2cnc(Nc3ccccc3)nc2n1Cc1cccs1 ZINC000004238351 562942837 /nfs/dbraw/zinc/94/28/37/562942837.db2.gz TVRSESIXTBIQCB-UHFFFAOYSA-N 0 0 429.480 4.846 1 0 IJAFRN CC(C)C[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)C=CCN1C(=O)c1ccccc1 ZINC000008829497 562964610 /nfs/dbraw/zinc/96/46/10/562964610.db2.gz WFCXMVMEKAHDJA-QHCPKHFHSA-N 0 0 448.460 4.958 3 0 IJAFRN O=C(Nc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1)c1ccco1 ZINC000009764729 562976658 /nfs/dbraw/zinc/97/66/58/562976658.db2.gz PKHDTILXYNYSRO-FQEVSTJZSA-N 0 0 432.476 4.671 1 0 IJAFRN O=S(=O)(c1cccc2ccccc21)N1Cc2cc(O)ccc2[C@@H](c2ccc(O)cc2)C1 ZINC000012353879 562981234 /nfs/dbraw/zinc/98/12/34/562981234.db2.gz LXRCRKABAIYOCQ-XMMPIXPASA-N 0 0 431.513 4.587 1 0 IJAFRN O=C(NCc1ccccc1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1 ZINC000012482180 562982441 /nfs/dbraw/zinc/98/24/41/562982441.db2.gz KHVGLDBWSRKCQA-SIKLNZKXSA-N 0 0 449.469 4.525 3 0 IJAFRN O=C(NCc1ccccc1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1 ZINC000012482402 562982456 /nfs/dbraw/zinc/98/24/56/562982456.db2.gz KHVGLDBWSRKCQA-KNQAVFIVSA-N 0 0 449.469 4.525 3 0 IJAFRN Cc1[nH]nc2c1cc(NS(=O)(=O)c1cccc(-c3ccncc3)c1)cc2NCC(C)C ZINC000013531400 562992178 /nfs/dbraw/zinc/99/21/78/562992178.db2.gz BDHXGZJGAYRSPJ-UHFFFAOYSA-N 0 0 435.553 4.802 1 0 IJAFRN CC(=O)Oc1cc2c(cc1Cl)[C@H](c1cccs1)C[C@@]1(CC(C)(C)NC(=S)N1)O2 ZINC000013545838 562992823 /nfs/dbraw/zinc/99/28/23/562992823.db2.gz YOFHBVDWFCZESI-XCLFUZPHSA-N 0 0 436.986 4.584 3 0 IJAFRN CCCC(CCC)n1c(CC)nc2c1c(=O)n(C)c(=O)n2-c1ccc(Cl)cc1Cl ZINC000013582777 562994805 /nfs/dbraw/zinc/99/48/05/562994805.db2.gz KCQUHNXNSVFBQX-UHFFFAOYSA-N 0 0 437.371 4.896 1 0 IJAFRN COc1ncccc1NC(=O)c1cccnc1[S@](=O)C(c1ccccc1)c1ccccc1 ZINC000013605269 562997183 /nfs/dbraw/zinc/99/71/83/562997183.db2.gz BIMOSZQXBVWQPL-YTTGMZPUSA-N 0 0 443.528 4.635 1 0 IJAFRN O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1C1CCCC1 ZINC000013641475 562998457 /nfs/dbraw/zinc/99/84/57/562998457.db2.gz XMFLYAAMACXUHD-UHFFFAOYSA-N 0 0 447.583 4.639 1 0 IJAFRN O=C(COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1)Nc1ccc(Cl)nc1 ZINC000013679741 563000798 /nfs/dbraw/zinc/00/07/98/563000798.db2.gz HMFATUVSGNYXMG-UHFFFAOYSA-N 0 0 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ZINC000014945521 563015313 /nfs/dbraw/zinc/01/53/13/563015313.db2.gz BGJBDXJLUSKBDD-UHFFFAOYSA-N 0 0 425.275 4.715 1 0 IJAFRN O=C(c1ccc(Cl)cc1O)N1CCc2c3ccccc3n(Cc3ccc(O)cc3)c2C1 ZINC000014946252 563015394 /nfs/dbraw/zinc/01/53/94/563015394.db2.gz BATDWBFOHSRWLI-UHFFFAOYSA-N 0 0 432.907 4.953 1 0 IJAFRN COc1ccccc1[C@](O)(c1ccccc1)[C@](O)(c1ccccc1)c1ccccc1OC ZINC000017210480 563021660 /nfs/dbraw/zinc/02/16/60/563021660.db2.gz CHYBDRLMZGZGPI-HNRBIFIRSA-N 0 0 426.512 4.876 1 0 IJAFRN C[C@]12CC[C@]3(C1)[C@@H](C[C@@H](OC(=O)c1ccccc1)[C@@H]1[C@](C)(CO)CCC[C@@]13C)C[C@@H]2O ZINC000025989480 563028078 /nfs/dbraw/zinc/02/80/78/563028078.db2.gz GRHQTTJLYWYUIY-FYYDMWDQSA-N 0 0 426.597 4.978 1 0 IJAFRN CCCCc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C=O ZINC000027735213 563046304 /nfs/dbraw/zinc/04/63/04/563046304.db2.gz RIKJXEDLXCKABA-UHFFFAOYSA-N 0 0 428.540 4.886 1 0 IJAFRN COc1ccc2c(c1)CC[C@@H]([C@@H]1CC[C@H](OC(C)=O)[C@@]1(C)CC(=O)NC1CCCCC1)C2 ZINC000028337860 563052782 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563109343 /nfs/dbraw/zinc/10/93/43/563109343.db2.gz VSHSHQBOKMRLDF-UHFFFAOYSA-N 0 0 439.903 4.813 1 0 IJAFRN O=C(Nc1ccc2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c2c1)OCc1ccccc1 ZINC000040876515 563109464 /nfs/dbraw/zinc/10/94/64/563109464.db2.gz LDXYQWNHOVBYJK-UHFFFAOYSA-N 0 0 437.858 4.986 1 0 IJAFRN CCOC(=O)C1=C(NC2C3CC4CC(C3)CC2C4)CCN(Cc2ccc(Cl)cc2F)C1 ZINC000040893314 563110168 /nfs/dbraw/zinc/11/01/68/563110168.db2.gz QEILGDYHSVOETD-UHFFFAOYSA-N 0 0 446.994 4.916 1 0 IJAFRN CCO[C@H](Cc1ccc(OCC[N@H+]2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)[O-] ZINC000040917830 563111702 /nfs/dbraw/zinc/11/17/02/563111702.db2.gz SBLZEXLDNURADT-HSZRJFAPSA-N 0 0 429.944 4.540 1 0 IJAFRN COc1cc(OC)nc(Oc2ccc(Br)cc2C(=O)c2ccc(Cl)cc2)n1 ZINC000040918143 563111737 /nfs/dbraw/zinc/11/17/37/563111737.db2.gz VEZRSTDFZAMEIR-UHFFFAOYSA-N 0 0 449.688 4.933 1 0 IJAFRN COc1ccc(CCc2cc3c(nc(N)nc3Nc3cccc(Br)c3)[nH]2)cc1 ZINC000040943057 563113549 /nfs/dbraw/zinc/11/35/49/563113549.db2.gz DDJCWGVPCKUJIU-UHFFFAOYSA-N 0 0 438.329 4.840 1 0 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4.676 1 0 IJAFRN C[C@H](C(=O)NCc1ccc(C2CCCCC2)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000073240453 563171228 /nfs/dbraw/zinc/17/12/28/563171228.db2.gz BIUPXCVGRCQZHA-INIZCTEOSA-N 0 0 432.561 4.665 1 0 IJAFRN C=Cc1ccc(C(=O)OC)cc1-c1c(=O)ccn2nc(Oc3ccc(F)cc3F)ccc12 ZINC000084731515 563178632 /nfs/dbraw/zinc/17/86/32/563178632.db2.gz RBYNQDHNKOAONN-UHFFFAOYSA-N 0 0 434.398 4.862 1 0 IJAFRN COc1cc(OC)c([C@@H]2[C@@H](C)O[C@H](c3cc(OC)c(OC)cc3OC)[C@@H]2C)cc1OC ZINC000084739900 563179017 /nfs/dbraw/zinc/17/90/17/563179017.db2.gz XCWBENSTFQIQNV-LHEXPUQLSA-N 0 0 432.513 4.618 1 0 IJAFRN CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(N(Cc2ccccc2)Cc2ccccc2)n1 ZINC000095561075 563182354 /nfs/dbraw/zinc/18/23/54/563182354.db2.gz HRUSKTBHNPVSTC-JOCHJYFZSA-N 0 0 444.583 4.797 1 0 IJAFRN CCOC(=O)CCCOc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 ZINC000095563954 563183078 /nfs/dbraw/zinc/18/30/78/563183078.db2.gz KMEOONIHZOEENT-UHFFFAOYSA-N 0 0 426.296 4.733 1 0 IJAFRN CCOC(=O)[C@]12Cc3cc(OC)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12 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432.549 4.985 1 0 IJAFRN Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC[C@H]1c1nccn1C ZINC000095592143 563190432 /nfs/dbraw/zinc/19/04/32/563190432.db2.gz MPFLJARLVCMCTE-HNNXBMFYSA-N 0 0 448.354 4.929 1 0 IJAFRN O=C(Nc1ccc(Cl)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2CC1CCCC1 ZINC000095893445 563194933 /nfs/dbraw/zinc/19/49/33/563194933.db2.gz IRHQHVPJGSHBFU-RJGXRXQPSA-N 0 0 425.960 4.711 1 0 IJAFRN O=C1N(Cc2cccc3cccnc32)CCCC12CCN(c1cnc3ccccc3n1)CC2 ZINC000096173059 563195722 /nfs/dbraw/zinc/19/57/22/563195722.db2.gz JSRKOBGHJZTKOT-UHFFFAOYSA-N 0 0 437.547 4.587 1 0 IJAFRN COc1ncccc1[C@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cc(C)no2)cc1 ZINC000096177199 563196362 /nfs/dbraw/zinc/19/63/62/563196362.db2.gz QDQNBHXVLBPGGG-NRFANRHFSA-N 0 0 443.507 4.824 1 0 IJAFRN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1)c1cc(Cl)ccc1O ZINC000096932407 563198826 /nfs/dbraw/zinc/19/88/26/563198826.db2.gz VDXPOMCEKWAGSX-IBGZPJMESA-N 0 0 429.303 4.679 1 0 IJAFRN CC(C)Sc1nnc(-c2c(CN3CCOCC3)c3ccccc3n2C)n1-c1ccccc1 ZINC000096933324 563199055 /nfs/dbraw/zinc/19/90/55/563199055.db2.gz CFAYHNJPBDSKHX-UHFFFAOYSA-N 0 0 447.608 4.759 1 0 IJAFRN O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2cccnc2)cc1 ZINC000096940052 563200136 /nfs/dbraw/zinc/20/01/36/563200136.db2.gz LHBIUOYHJIXRST-UHFFFAOYSA-N 0 0 425.517 4.788 1 0 IJAFRN COc1cc2c(c(O)c1CC=C(C)C)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)O2 ZINC000014648306 571717330 /nfs/dbraw/zinc/71/73/30/571717330.db2.gz ZRRIYQXQQBEZOK-KRWDZBQOSA-N 0 0 428.481 4.642 1 0 endogenous,in-man IJAFRN COc1cc([C@H]2[C@H](C)[C@H](C)[C@H]2c2cc(OC)c(OC)cc2OC)c(OC)c2c1OCO2 ZINC000014610331 291390677 /nfs/dbraw/zinc/39/06/77/291390677.db2.gz JBJQHNMYAWPHMI-WVGOSAFVSA-N 0 0 430.497 4.612 1 0 biogenic,in-vitro IJAFRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@H](C)CO2 ZINC000085532024 291392611 /nfs/dbraw/zinc/39/26/11/291392611.db2.gz NCLLSOCDVMFDSK-NMLFMCQHSA-N 0 0 432.645 4.765 1 0 biogenic,in-vitro IJAFRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@]12CC[C@@H](C)CO2 ZINC000095911686 291392856 /nfs/dbraw/zinc/39/28/56/291392856.db2.gz QOLRLLFJMZLYQJ-XNAZPWNRSA-N 0 0 430.629 4.973 1 0 biogenic,in-vitro IJAFRN O=C1N(Cc2ccc(F)cc2)c2ccccc2[C@]12SCCC(=O)N2c1cccc(F)c1 ZINC000008597466 132285542 /nfs/dbraw/zinc/28/55/42/132285542.db2.gz ZRKZUPVOSFKWKT-DEOSSOPVSA-N 0 0 436.483 4.835 1 0 IJAFRN CC[C@H]1CN(S(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)c2cc(Cl)ccc2O1 ZINC000008600187 132286128 /nfs/dbraw/zinc/28/61/28/132286128.db2.gz KNDNGARMXITKNP-INIZCTEOSA-N 0 0 448.928 4.678 1 0 IJAFRN COc1cc(O)c2c3c1OC(C)(C)[C@H]3Cc1c(=O)c3c(O)cc4c(c3oc1-2)C=CC(C)(C)O4 ZINC000013414448 571701520 /nfs/dbraw/zinc/70/15/20/571701520.db2.gz HKEMUQOOVFTSNA-ZDUSSCGKSA-N 0 0 448.471 4.875 1 0 endogenous,in-man IJAFRN CCCCc1nc2ccccc2[n+]([O-])c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001540859 562922635 /nfs/dbraw/zinc/92/26/35/562922635.db2.gz SLYOLFSAKCXCAM-UHFFFAOYSA-N 0 0 436.519 4.649 1 0 IJAFRN O=c1c2cc(I)ccc2nc(-c2cccs2)n1Nc1ccccc1 ZINC000001663528 562924362 /nfs/dbraw/zinc/92/43/62/562924362.db2.gz BKWSKDPJKODCJX-UHFFFAOYSA-N 0 0 445.285 4.605 1 0 IJAFRN COC(=O)c1c2c(cc3c1CCCC3)CC1(Cc3cc4c(c(C(=O)OC)c3C1)CCCC4)C2 ZINC000001855662 562924981 /nfs/dbraw/zinc/92/49/81/562924981.db2.gz BMILKYGZWIJPNH-UHFFFAOYSA-N 0 0 444.571 4.901 1 0 IJAFRN C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NN1C(=O)CS[C@H]1c1ccc(Cl)cc1 ZINC000001863301 562925141 /nfs/dbraw/zinc/92/51/41/562925141.db2.gz HZCQMBRMJMLBOO-YPMLDQLKSA-N 0 0 445.755 4.720 1 0 IJAFRN CC(=O)O[C@@H]1[C@H](n2ccnc2)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000005543072 562944115 /nfs/dbraw/zinc/94/41/15/562944115.db2.gz RHUJAWUQNIMUDL-BITUOTITSA-N 0 0 440.584 4.860 1 0 IJAFRN CCOc1cc2c(cc1OC(C)=O)C(=O)CC[C@H]1[C@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@H]21 ZINC000006004674 562945721 /nfs/dbraw/zinc/94/57/21/562945721.db2.gz POGDKUSBXXONQZ-IFUGTNPZSA-N 0 0 428.525 4.829 1 0 IJAFRN Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2[C@@H](C)C(=O)Nc1c(C)cc(C)cc1C ZINC000008605144 562956601 /nfs/dbraw/zinc/95/66/01/562956601.db2.gz LBCQTZAXYKPFOM-IBGZPJMESA-N 0 0 428.536 4.835 1 0 IJAFRN COc1cc(CNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc(OC)c1OC ZINC000009887615 562977712 /nfs/dbraw/zinc/97/77/12/562977712.db2.gz RZIDZKSIJWEENX-UHFFFAOYSA-N 0 0 435.398 4.921 1 0 IJAFRN CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3occc3C)CC2)cc1 ZINC000013444612 562986745 /nfs/dbraw/zinc/98/67/45/562986745.db2.gz KUPWVSPABUWQQB-UHFFFAOYSA-N 0 0 426.557 4.578 1 0 IJAFRN CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCCC3=O)cs2)CC1 ZINC000013445411 562986907 /nfs/dbraw/zinc/98/69/07/562986907.db2.gz GNTLDZVFSGMZMM-UHFFFAOYSA-N 0 0 441.641 4.760 1 0 IJAFRN Cc1sc(C)c2[nH]c([S@@](=O)Cc3cc(OCC(F)(F)C(F)(F)F)ccn3)nc12 ZINC000013448873 562987155 /nfs/dbraw/zinc/98/71/55/562987155.db2.gz YLHWTZIMDHCCKB-MUUNZHRXSA-N 0 0 439.431 4.520 1 0 IJAFRN NS(=O)(=O)c1ccc(-c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1 ZINC000013477383 562989040 /nfs/dbraw/zinc/98/90/40/562989040.db2.gz BKVFZJIRCUBYGE-UHFFFAOYSA-N 0 0 427.323 4.912 1 0 IJAFRN CC(C)CCNC(=O)c1ccccc1-c1ccccc1CNS(=O)(=O)c1ccccc1 ZINC000013493167 562990840 /nfs/dbraw/zinc/99/08/40/562990840.db2.gz BNULFSVIEDFQPK-UHFFFAOYSA-N 0 0 436.577 4.608 1 0 IJAFRN CO[C@H](C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3 ZINC000013530133 562992099 /nfs/dbraw/zinc/99/20/99/562992099.db2.gz AQMQNHMJAJDOKG-OAHLLOKOSA-N 0 0 426.516 4.699 1 0 IJAFRN C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C(CO)[C@H](O)C3)CCC[C@@]21C ZINC000013556092 562993141 /nfs/dbraw/zinc/99/31/41/562993141.db2.gz HLHLJFDURNATDT-JWOICCSYSA-N 0 0 434.661 4.757 1 0 IJAFRN CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccnc3)[nH]c(=O)c12 ZINC000013585182 562995050 /nfs/dbraw/zinc/99/50/50/562995050.db2.gz RVQZIDJAMAEGLG-UHFFFAOYSA-N 0 0 434.714 4.617 1 0 IJAFRN CC(=O)Nc1ccc(-c2nc3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)ccc3[nH]2)cc1 ZINC000013586370 562995331 /nfs/dbraw/zinc/99/53/31/562995331.db2.gz QYUXSINMERBBPJ-UHFFFAOYSA-N 0 0 428.536 4.887 1 0 IJAFRN CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccnc2)[C@H]1O ZINC000013673061 563000216 /nfs/dbraw/zinc/00/02/16/563000216.db2.gz HLVLUZFPSKJSEK-DNQXCXABSA-N 0 0 444.641 4.795 1 0 IJAFRN Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1N ZINC000013679572 563000800 /nfs/dbraw/zinc/00/08/00/563000800.db2.gz DKYRHGSPAUMYSV-UHFFFAOYSA-N 0 0 444.366 4.867 1 0 IJAFRN Nc1nc(N)c(-c2ccc(NCc3ccnc(Cl)c3)cc2)c(COCc2ccccc2)n1 ZINC000013685995 563001185 /nfs/dbraw/zinc/00/11/85/563001185.db2.gz HVKOXQJDFNUOSJ-UHFFFAOYSA-N 0 0 446.942 4.685 1 0 IJAFRN Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(c(-c4ccccc4)nn3C)NC(=O)C2)cc1 ZINC000013743174 563003607 /nfs/dbraw/zinc/00/36/07/563003607.db2.gz NJBWAXLBPCZGDT-UHFFFAOYSA-N 0 0 447.502 4.592 1 0 IJAFRN CCOC(=O)[C@H](c1ccc(OC)c(OC)c1)[C@@H]1c2ccccc2C=C(C)N1C(=O)OC ZINC000013817820 563009623 /nfs/dbraw/zinc/00/96/23/563009623.db2.gz LFEUIJUMHRQECF-YADHBBJMSA-N 0 0 425.481 4.535 1 0 IJAFRN CCSc1ccnc(C[S@@](=O)c2nc3ccccc3n2C(=O)OCC(C)C)c1C ZINC000013820778 563010053 /nfs/dbraw/zinc/01/00/53/563010053.db2.gz HPGYIOQSPVFGSE-LJAQVGFWSA-N 0 0 431.583 4.800 1 0 IJAFRN CC(C)c1c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)c2cc(F)ccc2[n+]1[O-] ZINC000013861032 563012617 /nfs/dbraw/zinc/01/26/17/563012617.db2.gz FUVIHYPTVRWEBX-TYFAACHXSA-N 0 0 439.458 4.622 1 0 IJAFRN COCCOc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c1C(=O)NC2 ZINC000014945249 563015224 /nfs/dbraw/zinc/01/52/24/563015224.db2.gz GULMNVJVAFUDLL-UHFFFAOYSA-N 0 0 431.492 4.575 1 0 IJAFRN FC(F)(F)Oc1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1 ZINC000014946593 563015353 /nfs/dbraw/zinc/01/53/53/563015353.db2.gz BOANLQPPFKZUBL-UHFFFAOYSA-N 0 0 427.386 4.954 1 0 IJAFRN Cc1c2cc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)ccc2oc1C(=O)Nc1ccc(F)cc1 ZINC000018032388 563022188 /nfs/dbraw/zinc/02/21/88/563022188.db2.gz XBFIAXVQEBQLNV-GASCZTMLSA-N 0 0 444.528 4.799 3 0 IJAFRN COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(Cc1ccc(O)c(OC)c1)CC2 ZINC000023337980 563027138 /nfs/dbraw/zinc/02/71/38/563027138.db2.gz RWIDZELWUSQQKZ-UHFFFAOYSA-N 0 0 446.547 4.539 3 0 IJAFRN COc1cc([C@@H]2c3[nH]c4ccc5ccccc5c4c3C[C@H]3COC(=O)N32)cc(OC)c1O ZINC000026012767 563028483 /nfs/dbraw/zinc/02/84/83/563028483.db2.gz KECGMHPGLTYUAC-NPMXOYFQSA-N 0 0 430.460 4.510 1 0 IJAFRN COc1ccc(-c2cc(=O)n(Cc3ccc(F)c(F)c3)nc2-c2ccc(OC)cc2)cc1 ZINC000026468282 563031995 /nfs/dbraw/zinc/03/19/95/563031995.db2.gz SRZYHDXKYGVKNZ-UHFFFAOYSA-N 0 0 434.442 4.921 1 0 IJAFRN COC(=O)c1ccc(C[S@](=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1 ZINC000026957431 563038252 /nfs/dbraw/zinc/03/82/52/563038252.db2.gz YJNUYVIFARPTCL-SSEXGKCCSA-N 0 0 438.936 4.832 1 0 IJAFRN CC[C@H](C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc32)OC(C)(C)[C@@H]1OC(=O)[C@@H](C)CC ZINC000027314750 563041452 /nfs/dbraw/zinc/04/14/52/563041452.db2.gz CAVRWRXTYNDIPD-BMHXQBNDSA-N 0 0 430.497 4.552 1 0 IJAFRN COCCOCCOCCSc1cccc(CSc2nc3ccccc3[nH]2)c1C ZINC000027429781 563042304 /nfs/dbraw/zinc/04/23/04/563042304.db2.gz BMCJSNFNOXKQHG-UHFFFAOYSA-N 0 0 432.611 4.935 1 0 IJAFRN O=[S@](Cc1cc(OCC(F)(F)C(F)(F)F)c(Cl)cn1)c1nc2cscc2[nH]1 ZINC000027520346 563042680 /nfs/dbraw/zinc/04/26/80/563042680.db2.gz RUPLPXJXUFCIFU-MHZLTWQESA-N 0 0 445.822 4.557 1 0 IJAFRN CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1 ZINC000027552575 563043474 /nfs/dbraw/zinc/04/34/74/563043474.db2.gz AUWLUCGWNSMPSW-GCBKXLPISA-N 0 0 438.605 4.792 1 0 IJAFRN COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)C2CCCC2)cc1 ZINC000028005367 563049381 /nfs/dbraw/zinc/04/93/81/563049381.db2.gz BPEYIOCYFULLJL-QFIPXVFZSA-N 0 0 433.614 4.727 1 0 IJAFRN COc1cc(-c2nn[nH]n2)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1 ZINC000028218677 563051621 /nfs/dbraw/zinc/05/16/21/563051621.db2.gz CHXQCLMOLYROJP-UHFFFAOYSA-N 0 0 439.475 4.582 1 0 IJAFRN CC[C@@H](c1ccc(Br)c(Br)c1)n1c(C(=O)OC)c[nH]c1=S ZINC000028346888 563053071 /nfs/dbraw/zinc/05/30/71/563053071.db2.gz ADOHGRGMYXJIMQ-NSHDSACASA-N 0 0 434.153 4.857 1 0 IJAFRN CC[C@H](c1ccc(Br)c(Br)c1)n1c(C(=O)OC)c[nH]c1=S ZINC000028346894 563053053 /nfs/dbraw/zinc/05/30/53/563053053.db2.gz ADOHGRGMYXJIMQ-LLVKDONJSA-N 0 0 434.153 4.857 1 0 IJAFRN CCCC[C@H](NC(=O)OC(C)(C)Cc1ccccc1)C(=O)C(=O)N[C@H](C)c1ccccc1 ZINC000028390315 563054347 /nfs/dbraw/zinc/05/43/47/563054347.db2.gz LOYMJBJWIDFKAB-KNQAVFIVSA-N 0 0 438.568 4.739 1 0 IJAFRN O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2nnc(Cl)c3ccccc32)CC1 ZINC000028396564 563054715 /nfs/dbraw/zinc/05/47/15/563054715.db2.gz NXJLAIQXGMCIOD-UHFFFAOYSA-N 0 0 435.837 4.656 1 0 IJAFRN O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2Cl)nc1C(F)(F)F ZINC000028645357 563060691 /nfs/dbraw/zinc/06/06/91/563060691.db2.gz DVXXUVPPWJCRPF-UHFFFAOYSA-N 0 0 449.260 4.702 1 0 IJAFRN O=C1CS[C@H](C23CC4CC(CC(C4)C2)C3)N1c1ccc(I)cc1 ZINC000028713239 563063072 /nfs/dbraw/zinc/06/30/72/563063072.db2.gz GINOOWDOMZKHHC-HPXCNGPASA-N 0 0 439.362 4.914 1 0 IJAFRN O=C(/C=C/c1cccnc1)N1CCC(NC(=O)[C@@H](c2ccccc2)C2CCCCC2)CC1 ZINC000028818804 563065004 /nfs/dbraw/zinc/06/50/04/563065004.db2.gz CENVSZJSDHGUKD-ODUIWNOOSA-N 0 0 431.580 4.566 1 0 IJAFRN COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)cc(Br)c1O ZINC000028881883 563067870 /nfs/dbraw/zinc/06/78/70/563067870.db2.gz WWGOQQDXKPUFNS-UHFFFAOYSA-N 0 0 437.403 4.625 1 0 IJAFRN COc1ccc(NC(=O)Nc2ccc(/C=C3/C(=O)Nc4cc(OC)c(OC)cc43)cc2)cc1 ZINC000028900534 563069006 /nfs/dbraw/zinc/06/90/06/563069006.db2.gz HOUACFMRDZQBJS-UDWIEESQSA-N 0 0 445.475 4.849 1 0 IJAFRN Cc1ccc(-c2ncc(C(=O)N[C@@H]3Cc4ccccc4[C@@H]3O)nc2-c2ccc(C)cc2)cc1 ZINC000028900281 563069032 /nfs/dbraw/zinc/06/90/32/563069032.db2.gz YGAKCSKFGGMSCU-KCWPFWIISA-N 0 0 435.527 4.816 1 0 IJAFRN O=C(Nc1ccn(-c2cccc(C(F)(F)F)c2F)n1)c1ccc(Nc2ccncn2)cc1 ZINC000028953175 563069893 /nfs/dbraw/zinc/06/98/93/563069893.db2.gz OPRMIXAWPIWXLN-UHFFFAOYSA-N 0 0 442.376 4.816 1 0 IJAFRN C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C3=CC(=O)C4=C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000028972225 563071237 /nfs/dbraw/zinc/07/12/37/563071237.db2.gz NKTPHQGGTBBIOB-LDEZCDJPSA-N 0 0 430.629 4.574 1 0 IJAFRN CCNC(=O)O[C@H](C)[C@H]1c2ccccc2-c2c3c(c4c5ccccc5[nH]c4c21)CNC3=O ZINC000029043606 563072319 /nfs/dbraw/zinc/07/23/19/563072319.db2.gz HLFAQOKXVIJWBD-YJYMSZOUSA-N 0 0 425.488 4.811 1 0 IJAFRN CNC(=O)c1cccc(NC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)c1 ZINC000029131330 563075600 /nfs/dbraw/zinc/07/56/00/563075600.db2.gz YYOOAVJLTXUPEE-UHFFFAOYSA-N 0 0 426.476 4.632 1 0 IJAFRN Cc1ccsc1CNc1cc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)n1 ZINC000029131960 563075668 /nfs/dbraw/zinc/07/56/68/563075668.db2.gz INFDEZHSLNCPHC-UHFFFAOYSA-N 0 0 427.473 4.548 1 0 IJAFRN CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccccc2)n2c1SCC2 ZINC000029218603 563076818 /nfs/dbraw/zinc/07/68/18/563076818.db2.gz SXYWDXWTTQJBLF-UHFFFAOYSA-N 0 0 431.558 4.530 1 0 IJAFRN Cc1ncccc1Oc1ccc(NC(=O)N2CCc3c2cccc3Br)cn1 ZINC000029485604 563081276 /nfs/dbraw/zinc/08/12/76/563081276.db2.gz RGCDNHUOXKLDSY-UHFFFAOYSA-N 0 0 425.286 4.934 1 0 IJAFRN COc1ccc(CN2CCN([C@H](c3ccccc3Cl)[C@H](O)c3ccccc3)CC2)cc1 ZINC000033868104 563084958 /nfs/dbraw/zinc/08/49/58/563084958.db2.gz IGFBDYAADYLYDQ-CLJLJLNGSA-N 0 0 436.983 4.941 1 0 IJAFRN CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(OC)cc1)C(=O)CC ZINC000035229151 563089507 /nfs/dbraw/zinc/08/95/07/563089507.db2.gz QRXQVUIAEDXIOU-HHHXNRCGSA-N 0 0 445.563 4.961 1 0 IJAFRN COc1ccc([C@@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)cc1C1CCCC1 ZINC000035801398 563090009 /nfs/dbraw/zinc/09/00/09/563090009.db2.gz LBTDLQNIKCPSHI-HHHXNRCGSA-N 0 0 440.547 4.655 1 0 IJAFRN COc1ccc2c(c1)oc(-c1ccc(OC)nc1)c2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000035971614 563090612 /nfs/dbraw/zinc/09/06/12/563090612.db2.gz ZHJUOQLTCPXPAS-UHFFFAOYSA-N 0 0 449.459 4.769 1 0 IJAFRN O=C(NCCCCN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1)C1CCCCC1 ZINC000036089514 563090978 /nfs/dbraw/zinc/09/09/78/563090978.db2.gz ICQQTHRTTLKFKA-HHHXNRCGSA-N 0 0 431.624 4.931 1 0 IJAFRN O=C1CC[C@H](O)CCN1[C@H](CSc1ccc(Br)cc1)Cc1ccccc1 ZINC000036382943 563094136 /nfs/dbraw/zinc/09/41/36/563094136.db2.gz FGMHNEXNAXAUEX-OALUTQOASA-N 0 0 434.399 4.526 3 0 IJAFRN O=c1c2cc(Cl)ccc2nc2n1-c1ccc(Cl)cc1C(=O)N[C@H]2Cc1ccccc1 ZINC000036389183 563094947 /nfs/dbraw/zinc/09/49/47/563094947.db2.gz HIVDGWXIBYHGAZ-IBGZPJMESA-N 0 0 436.298 4.720 3 0 IJAFRN Cn1cnc(-c2cccc(NC(=O)Nc3ccccc3)c2)c1-c1cc2c(ncnc2N)s1 ZINC000036403257 563095136 /nfs/dbraw/zinc/09/51/36/563095136.db2.gz XENVUQNDKCYZLP-UHFFFAOYSA-N 0 0 441.520 4.985 1 0 IJAFRN COc1c(C)c(C[C@@H](C)OC(C)=O)c2[nH]c3ccc(Br)cc3c2c1OC(C)=O ZINC000038300248 563097346 /nfs/dbraw/zinc/09/73/46/563097346.db2.gz CGPQOTRFSNPERF-SNVBAGLBSA-N 0 0 448.313 4.820 1 0 IJAFRN CSc1ccc(-c2cccc(-n3cc(C(=O)NC(C)C)c(=O)c4cccnc43)c2)cc1 ZINC000038450137 563097761 /nfs/dbraw/zinc/09/77/61/563097761.db2.gz PSUSMJVQHFLIDF-UHFFFAOYSA-N 0 0 429.545 4.913 1 0 IJAFRN COc1cccc(CCNc2nc3cc(OC)c(OC)cc3c(NCc3ccccc3)n2)c1 ZINC000038451840 563097878 /nfs/dbraw/zinc/09/78/78/563097878.db2.gz JQXXGZCNNKFGTR-UHFFFAOYSA-N 0 0 444.535 4.922 1 0 IJAFRN O=C(Nc1nccs1)[C@H](CC1CCCC1)c1ccc(S(=O)(=O)C(F)(F)F)cc1 ZINC000038853469 563098507 /nfs/dbraw/zinc/09/85/07/563098507.db2.gz XQRKLUWRUXNULG-OAHLLOKOSA-N 0 0 432.489 4.739 1 0 IJAFRN CCCC(CCC)C(=O)OC[C@]1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1 ZINC000040835161 563107115 /nfs/dbraw/zinc/10/71/15/563107115.db2.gz DTHLMXROKZFFLP-SYEXPRJDSA-N 0 0 428.447 4.526 1 0 IJAFRN O[C@H](CN1CCN(C/C=C/c2ccccc2)CC1)CN1c2ccccc2Oc2ccccc21 ZINC000040860677 563107996 /nfs/dbraw/zinc/10/79/96/563107996.db2.gz RYTCLXFCMJDUJD-NOENIZQJSA-N 0 0 441.575 4.622 1 0 IJAFRN CCCOc1cc(-c2ccc(OCC[NH2+]C[C@H](O)c3ccccc3)cc2)ccc1C(=O)[O-] ZINC000040861215 563108089 /nfs/dbraw/zinc/10/80/89/563108089.db2.gz RISDTHGFRSSXLG-DEOSSOPVSA-N 0 0 435.520 4.543 1 0 IJAFRN CCCc1c2ncnc(NCc3ccc(OC)c(Cl)c3)c2cc(NC(C)=O)c1OC ZINC000040897286 563110586 /nfs/dbraw/zinc/11/05/86/563110586.db2.gz JOGFZFCSLPUFNN-UHFFFAOYSA-N 0 0 428.920 4.823 1 0 IJAFRN O=C1c2ccccc2CCCN1CCCN1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000040916694 563111431 /nfs/dbraw/zinc/11/14/31/563111431.db2.gz LVXZELAZCGYHRC-UHFFFAOYSA-N 0 0 432.395 4.594 1 0 IJAFRN Cc1cc(NC(=O)c2ccccc2CO)nn1Cc1cc(Cl)ccc1OCC(C)C ZINC000040933950 563112308 /nfs/dbraw/zinc/11/23/08/563112308.db2.gz FLMOBAKOGSJPQD-UHFFFAOYSA-N 0 0 427.932 4.673 1 0 IJAFRN O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c32)cc1F ZINC000040974040 563115099 /nfs/dbraw/zinc/11/50/99/563115099.db2.gz ZQKYUYORIGHALD-UHFFFAOYSA-N 0 0 447.348 4.845 1 0 IJAFRN Cc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4o3)C[C@@H]2Cc2ccccc2)cc1 ZINC000043009197 563116338 /nfs/dbraw/zinc/11/63/38/563116338.db2.gz AUWNHKXYVROESW-DEOSSOPVSA-N 0 0 438.527 4.837 1 0 IJAFRN O=C(NCc1cccs1)[C@H](Cc1ccccc1)Nc1ccnc(NCC2CCCCC2)n1 ZINC000045169062 563122693 /nfs/dbraw/zinc/12/26/93/563122693.db2.gz AMDIMXYPXYCGSH-QFIPXVFZSA-N 0 0 449.624 4.870 1 0 IJAFRN Cc1cccc2[nH]c(-c3cccc(-c4cccc(C(=O)NCCc5cn(C)cn5)c4)c3)nc21 ZINC000045194145 563124158 /nfs/dbraw/zinc/12/41/58/563124158.db2.gz NLGLRDDZNAOTJN-UHFFFAOYSA-N 0 0 435.531 4.911 1 0 IJAFRN CC(C)(CNC(=O)C=Cc1ccc(C(F)(F)F)cc1)CNc1cc(=O)c2ccccc2[nH]1 ZINC000045202257 563124898 /nfs/dbraw/zinc/12/48/98/563124898.db2.gz OCOLRXGDGBSPPX-FMIVXFBMSA-N 0 0 443.469 4.815 1 0 IJAFRN COc1cccc([C@@H](O)CNc2ccnc(Nc3cccc(-c4csc(C)n4)c3)n2)c1 ZINC000045229097 563125860 /nfs/dbraw/zinc/12/58/60/563125860.db2.gz ZIZIJGNXLBSXIY-NRFANRHFSA-N 0 0 433.537 4.806 1 0 IJAFRN O=C(Nc1ccc(Br)cc1)Nn1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000045245021 563126300 /nfs/dbraw/zinc/12/63/00/563126300.db2.gz NODXHNZKMQIFAD-UHFFFAOYSA-N 0 0 435.281 4.602 1 0 IJAFRN O=C(/C=C/c1ccc(F)cc1)Nc1ccc(-c2nc3ccc(-n4ccnc4)cc3n2O)cc1 ZINC000045289517 563128654 /nfs/dbraw/zinc/12/86/54/563128654.db2.gz LNVLMDNWYCBCNC-KGVSQERTSA-N 0 0 439.450 4.917 1 0 IJAFRN CC(=O)Nc1ccc(OC(=O)Cc2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1 ZINC000045355746 563132587 /nfs/dbraw/zinc/13/25/87/563132587.db2.gz YEDRBFDVJFLNJB-UHFFFAOYSA-N 0 0 429.398 4.951 1 0 IJAFRN O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c32)c1)c1cccc(OC(F)(F)F)c1 ZINC000045358292 563132911 /nfs/dbraw/zinc/13/29/11/563132911.db2.gz LGWOEEPFXDCEFZ-UHFFFAOYSA-N 0 0 429.354 4.799 1 0 IJAFRN Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCC(n3ccnc3)CC2)nc2ncn(C)c21 ZINC000049072423 563137864 /nfs/dbraw/zinc/13/78/64/563137864.db2.gz XUNQCMHYYUOYNR-UHFFFAOYSA-N 0 0 444.587 4.751 1 0 IJAFRN CCCCCc1nc2c(n[nH]c2-c2ccc(Cl)cc2)c(=O)n1NC(=O)c1cccc(C)c1 ZINC000049112020 563138323 /nfs/dbraw/zinc/13/83/23/563138323.db2.gz UAHRCHPBPLEMRS-UHFFFAOYSA-N 0 0 449.942 4.865 1 0 IJAFRN CC(C)Oc1ccccc1N1CCN(Cc2cc(C(=O)N3CCCCCC3)cs2)CC1 ZINC000053046165 563140949 /nfs/dbraw/zinc/14/09/49/563140949.db2.gz MLVIALUSOLQJGR-UHFFFAOYSA-N 0 0 441.641 4.874 1 0 IJAFRN CC(C)(C)n1nnnc1[C@@H](c1cccs1)N(Cc1ccc(Cl)cc1)C[C@@H]1CCCO1 ZINC000057614187 563143201 /nfs/dbraw/zinc/14/32/01/563143201.db2.gz PKDQPZHGBXEAQY-AZUAARDMSA-N 0 0 446.020 4.914 3 0 IJAFRN CC1(C)Oc2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 ZINC000058541145 563144193 /nfs/dbraw/zinc/14/41/93/563144193.db2.gz OSQRZXJNNIYCQD-FVTWXQEKSA-N 0 0 425.569 4.506 1 0 IJAFRN CCc1nc2c(OCC(=O)c3ccc(F)cc3)cccn2c1N(C)C(=O)c1cccs1 ZINC000061903126 563147834 /nfs/dbraw/zinc/14/78/34/563147834.db2.gz ZJSOQTFVKKBWRE-UHFFFAOYSA-N 0 0 437.496 4.636 3 0 IJAFRN CCc1nc2c(OCCOc3ccccc3)cccn2c1N(C=O)Cc1ccc(OC)cc1 ZINC000061903792 563148010 /nfs/dbraw/zinc/14/80/10/563148010.db2.gz ZQDKTJIVPNFZER-UHFFFAOYSA-N 0 0 445.519 4.526 3 0 IJAFRN CCc1nc2c(OCCOc3ccc(F)cc3)cccn2c1N(C)C(=O)c1cccs1 ZINC000061905052 563148270 /nfs/dbraw/zinc/14/82/70/563148270.db2.gz RKLARZKBCWVYQF-UHFFFAOYSA-N 0 0 439.512 4.832 3 0 IJAFRN Cc1c(C(=O)N(C)Cc2ccc(F)cc2)sc(=O)n1Cc1ccc(Cl)c(Cl)c1 ZINC000061905830 563148413 /nfs/dbraw/zinc/14/84/13/563148413.db2.gz XETTWDXILVAWCB-UHFFFAOYSA-N 0 0 439.339 4.985 3 0 IJAFRN C[C@]1(C(=O)Nc2ccc3c(c2)OCO3)Cc2c(nccc2-c2cccc(C(F)(F)F)c2)O1 ZINC000061906329 563148557 /nfs/dbraw/zinc/14/85/57/563148557.db2.gz GJBRKVIYYBTVRW-JOCHJYFZSA-N 0 0 442.393 4.828 3 0 IJAFRN C[C@@]1(C(=O)Nc2ccc3n[nH]cc3c2)CCN1C(=O)CC(c1ccccc1)c1ccccc1 ZINC000061906456 563148568 /nfs/dbraw/zinc/14/85/68/563148568.db2.gz NCJJENUHENYDFN-MHZLTWQESA-N 0 0 438.531 4.715 3 0 IJAFRN O=c1c2cc(F)ccc2nc2n1-c1cc3ccccc3cc1C(=O)N[C@H]2Cc1ccccc1 ZINC000061921354 563149210 /nfs/dbraw/zinc/14/92/10/563149210.db2.gz VICUXKPDBZNBBH-QHCPKHFHSA-N 0 0 435.458 4.705 3 0 IJAFRN CC(=O)c1cccc(-c2ccnc3c2C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)O3)c1 ZINC000061928052 563150265 /nfs/dbraw/zinc/15/02/65/563150265.db2.gz GEQJNWGLLJRBFW-FQEVSTJZSA-N 0 0 426.394 4.912 3 0 IJAFRN CC(C)c1ccc(C(=O)N2CCC[C@H](c3cc(C(=O)NCc4ccccc4)no3)C2)cc1 ZINC000061929844 563150512 /nfs/dbraw/zinc/15/05/12/563150512.db2.gz OVQKAISDDICPRR-QFIPXVFZSA-N 0 0 431.536 4.748 3 0 IJAFRN O=C1CC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@@H]42)Nc1cc(Cl)ccc1NC3=NC1CCCCC1 ZINC000061958537 563151859 /nfs/dbraw/zinc/15/18/59/563151859.db2.gz SZFLAQFQKNZMMT-CYLLCJIISA-N 0 0 426.992 4.878 3 0 IJAFRN Cc1cccc(NC(=O)c2ccc(Nc3ccccc3)o2)c1N1CCC2(CC1)OCCO2 ZINC000062241987 563152181 /nfs/dbraw/zinc/15/21/81/563152181.db2.gz OVXXGHJEWKPOTH-UHFFFAOYSA-N 0 0 433.508 4.927 1 0 IJAFRN S=C1N=NC(Cc2nc(-c3ccccc3)no2)N1Cc1ccccc1-c1ccccc1 ZINC000064527035 563154472 /nfs/dbraw/zinc/15/44/72/563154472.db2.gz YMAVPWYILVPRCX-UHFFFAOYSA-N 0 0 425.517 4.923 1 0 IJAFRN Cc1ncccc1N1CC2(CCC(CNc3cnn(-c4ccccc4F)c3)CC2)OC1=O ZINC000064548564 563155417 /nfs/dbraw/zinc/15/54/17/563155417.db2.gz PKFQIEMWIJWVSK-UHFFFAOYSA-N 0 0 435.503 4.713 1 0 IJAFRN CC(C)(C)NC(=O)[C@H](c1ccccn1)n1ccc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21 ZINC000066099601 563158106 /nfs/dbraw/zinc/15/81/06/563158106.db2.gz WBRMXFKTCZLINW-QFIPXVFZSA-N 0 0 448.611 4.733 1 0 IJAFRN O=C([O-])C1C[NH+](Cc2ccc(-c3nc4cc(Cc5ccccc5)cnc4s3)c(F)c2)C1 ZINC000066113247 563159110 /nfs/dbraw/zinc/15/91/10/563159110.db2.gz QMNUVBHTCZWIBM-UHFFFAOYSA-N 0 0 433.508 4.605 1 0 IJAFRN Cc1ccc(-c2c(C[NH3+])c(CC(C)C)nc(C)c2CC(=O)Nc2cccc(C(=O)[O-])c2)cc1 ZINC000066156769 563159675 /nfs/dbraw/zinc/15/96/75/563159675.db2.gz HMBXJQNBIGLIMD-UHFFFAOYSA-N 0 0 445.563 4.902 1 0 IJAFRN COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1 ZINC000068205922 563161348 /nfs/dbraw/zinc/16/13/48/563161348.db2.gz IQTCDSQBHHTVBN-GAISBVLPSA-N 0 0 432.499 4.893 1 0 IJAFRN O=C(NC1CCCCC1)NC1CCN([C@@H](c2ccc(Cl)cc2)c2cccnc2)CC1 ZINC000072104501 563162898 /nfs/dbraw/zinc/16/28/98/563162898.db2.gz WTGBDGNJKDGONP-QHCPKHFHSA-N 0 0 426.992 4.921 1 0 IJAFRN COc1ccc(CN[C@@H](CC(C)C)c2nc(Cc3ccccc3)c(N3CCOCC3)o2)cc1 ZINC000072140985 563164545 /nfs/dbraw/zinc/16/45/45/563164545.db2.gz LTXRUALOQWIFJT-DEOSSOPVSA-N 0 0 449.595 4.988 1 0 IJAFRN CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000072141053 563164574 /nfs/dbraw/zinc/16/45/74/563164574.db2.gz PVNZSOJFFALZBU-IBGZPJMESA-N 0 0 440.348 4.537 3 0 IJAFRN COc1ccccc1NC(=O)N1CCC(c2nc(-c3nccc4ccccc43)no2)CC1 ZINC000072180985 563167058 /nfs/dbraw/zinc/16/70/58/563167058.db2.gz MEJADWMTJGGABG-UHFFFAOYSA-N 0 0 429.480 4.705 1 0 IJAFRN [NH3+][C@@H](CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)[O-] ZINC000082150281 563173121 /nfs/dbraw/zinc/17/31/21/563173121.db2.gz MLIPKGLXHUBXKK-IBGZPJMESA-N 0 0 447.535 4.922 1 0 IJAFRN CCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000084709908 563177209 /nfs/dbraw/zinc/17/72/09/563177209.db2.gz LCBNIARBTLHOQE-SFHVURJKSA-N 0 0 434.323 4.573 1 0 IJAFRN Cc1c(C(=O)NCCOc2ccccc2)cnc2c(-c3ccc(C(C)(C)C)cc3)cnn21 ZINC000084725569 563178103 /nfs/dbraw/zinc/17/81/03/563178103.db2.gz ISCQIBYJJVAECC-UHFFFAOYSA-N 0 0 428.536 4.811 1 0 IJAFRN Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(Cl)cc4)c3)c12 ZINC000084727138 563178244 /nfs/dbraw/zinc/17/82/44/563178244.db2.gz DCGHMEHENRBEDS-UHFFFAOYSA-N 0 0 435.871 4.637 1 0 IJAFRN O=C(Nc1ccc(OC(F)(F)F)cc1-c1nc2ccccc2[nH]c1=O)c1cccs1 ZINC000095559966 563182071 /nfs/dbraw/zinc/18/20/71/563182071.db2.gz DQLBJFFLDLQHEF-UHFFFAOYSA-N 0 0 431.395 4.803 3 0 IJAFRN COC(=O)C(C)(C)[C@@H](c1ccc(Nc2ccc(Br)nc2)cc1)n1ccnc1 ZINC000095563911 563182980 /nfs/dbraw/zinc/18/29/80/563182980.db2.gz JQSWLMPVRLFMRL-GOSISDBHSA-N 0 0 429.318 4.573 1 0 IJAFRN CCOC(=O)[C@]12Cc3ccccc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(F)c(F)cc12 ZINC000095570057 563184248 /nfs/dbraw/zinc/18/42/48/563184248.db2.gz KUCRDRUSGKZSTH-BVAGGSTKSA-N 0 0 433.454 4.719 3 0 IJAFRN COc1ccc2c(c1)[C@@]1(COC(=N)N1)c1cc(-c3cccc(OC(F)(F)F)c3)ccc1O2 ZINC000095577481 563186252 /nfs/dbraw/zinc/18/62/52/563186252.db2.gz LHGYIKYEZVLFIW-JOCHJYFZSA-N 0 0 442.393 4.955 1 0 IJAFRN CN(C)c1ccc(C(=O)N[C@@H]2CC23CCN(c2cc(F)cc(F)c2)CC3)c2ccccc21 ZINC000095578278 563186624 /nfs/dbraw/zinc/18/66/24/563186624.db2.gz ZJTBVMKNLKPCIQ-XMMPIXPASA-N 0 0 435.518 4.973 1 0 IJAFRN NC(=O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O ZINC000095579666 563187114 /nfs/dbraw/zinc/18/71/14/563187114.db2.gz DZWDWMPZRDOZSQ-NQSCKRDGSA-N 0 0 431.363 4.952 1 0 IJAFRN O=C1CSC(N2N=C(c3ccccc3F)C[C@@H]2c2cc3cc(F)ccc3nc2Cl)=N1 ZINC000095580132 563187158 /nfs/dbraw/zinc/18/71/58/563187158.db2.gz NEEJYLAIVZWZOW-GOSISDBHSA-N 0 0 442.878 4.947 1 0 IJAFRN OCCc1cn(C[C@H](OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)nn1 ZINC000095580139 563187209 /nfs/dbraw/zinc/18/72/09/563187209.db2.gz SNOBNQGDBUPIEK-IBGZPJMESA-N 0 0 426.731 4.731 1 0 IJAFRN CCOC(=O)C1=CN(Cc2ccccc2Cl)C=C(C(=O)OCC)C1c1ccccc1 ZINC000095598226 563192038 /nfs/dbraw/zinc/19/20/38/563192038.db2.gz ZBOOSEOPELDNMB-UHFFFAOYSA-N 0 0 425.912 4.833 1 0 IJAFRN COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@@H](CO)N3C)c1 ZINC000095869169 563194643 /nfs/dbraw/zinc/19/46/43/563194643.db2.gz MXKYDAPAVVDVMX-DFCKQENNSA-N 0 0 449.595 4.578 1 0 IJAFRN CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C ZINC000096014869 563195068 /nfs/dbraw/zinc/19/50/68/563195068.db2.gz FGMDCYOFHYPQLK-BDLUGEFISA-N 0 0 430.629 4.960 1 0 IJAFRN Cn1cc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c2ccccc21 ZINC000096173168 563195810 /nfs/dbraw/zinc/19/58/10/563195810.db2.gz NEMITPZPAUHBCI-UHFFFAOYSA-N 0 0 439.563 4.531 1 0 IJAFRN CS(=O)(=O)c1ccc(C2=C(c3ccccc3Cl)C(=O)O/C2=C\c2ccco2)cc1 ZINC000096929033 563198434 /nfs/dbraw/zinc/19/84/34/563198434.db2.gz SEGPPMBNMVTWGU-UYRXBGFRSA-N 0 0 426.877 4.845 1 0 IJAFRN CC(C)C[C@H]1CC(=O)N([C@]2(C(=O)NC3CCCC3)CC[C@H]3Cc4ccccc4C[C@H]3C2)C1 ZINC000248272881 569207697 /nfs/dbraw/zinc/20/76/97/569207697.db2.gz QXIPICBQAYJCPL-SVLHTNQCSA-N 0 0 436.640 4.894 2 0 IJAFRN C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000118936749 571844371 /nfs/dbraw/zinc/84/43/71/571844371.db2.gz NTIXPPFPXLYJCT-KMFCZGNESA-N 0 0 436.677 4.525 1 0 endogenous,in-man IJAFRN C[C@@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 ZINC000118936858 571845015 /nfs/dbraw/zinc/84/50/15/571845015.db2.gz PZNPHSFXILSZTM-PKGQBZHWSA-N 0 0 432.645 4.765 1 0 endogenous,in-man IJAFRN C[C@@H](CO)CCC(=O)[C@@H](C)[C@@H]1C(=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000256416878 571857871 /nfs/dbraw/zinc/85/78/71/571857871.db2.gz GDKGOXUWEBGZBY-FXPUEHDUSA-N 0 0 430.629 4.719 1 0 endogenous,in-man IJAFRN CC/C=C\C/C=C\C/C=C\CCCCC[C@@H](O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000096094959 717140957 /nfs/dbraw/zinc/14/09/57/717140957.db2.gz ZJZLUQLCVQGASB-KUMHSUHWSA-O 0 0 438.629 4.639 1 0 in-vitro IJAFRN CC1(C)CCC[C@]2(C)[C@H]3Cc4occc4[C@@](C)(O)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]12O ZINC000014884035 291388341 /nfs/dbraw/zinc/38/83/41/291388341.db2.gz AJGZFQDMKBTWTH-GGUBNDNLSA-N 0 0 438.564 4.852 1 0 biogenic,in-vitro IJAFRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 ZINC000008143450 560206808 /nfs/dbraw/zinc/20/68/08/560206808.db2.gz QOLRLLFJMZLYQJ-VPHKEBNASA-N 0 0 430.629 4.973 1 0 in-vitro IJAFRN C[C@H](OC(=O)NCc1ccccc1-c1cccnc1C(=O)NCC1CC1)c1ccccc1 ZINC000000603801 562918804 /nfs/dbraw/zinc/91/88/04/562918804.db2.gz XDJDZSJJFQIPAM-SFHVURJKSA-N 0 0 429.520 4.876 1 0 IJAFRN COc1cc(/C=C/C(=O)Oc2ccc(NC(C)=O)cc2)ccc1C(=O)OCc1ccccc1 ZINC000001618787 562923210 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CC[C@]1(c2cccc(I)c2)Oc2ccccc2-n2cccc2C1=O ZINC000013675302 563000402 /nfs/dbraw/zinc/00/04/02/563000402.db2.gz YUEDDVRGRFFUOC-HXUWFJFHSA-N 0 0 429.257 4.963 1 0 IJAFRN CN(C(=O)n1cc(C(=O)[C@@H]2CS[C@H](c3cccnc3)N2)c2ccccc21)c1ccccc1 ZINC000013737478 563002574 /nfs/dbraw/zinc/00/25/74/563002574.db2.gz QCQJKCIAEVNGSS-XUZZJYLKSA-N 0 0 442.544 4.727 1 0 IJAFRN O=C(c1c[nH]c2cc(OCc3ccc(F)cc3)ccc21)[C@@H]1CS[C@@H](c2cccnc2)N1 ZINC000013737457 563002577 /nfs/dbraw/zinc/00/25/77/563002577.db2.gz DQNZOASLTKPJHJ-UPVQGACJSA-N 0 0 433.508 4.868 1 0 IJAFRN O=C(OCc1ccccc1)n1cc(C(=O)[C@@H]2CS[C@H](c3cccnc3)N2)c2ccccc21 ZINC000013737511 563002579 /nfs/dbraw/zinc/00/25/79/563002579.db2.gz BOQGBGXXEKCWEY-XUZZJYLKSA-N 0 0 443.528 4.808 1 0 IJAFRN CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)[C@H]1N2Cc1ccccc1 ZINC000013779938 563006231 /nfs/dbraw/zinc/00/62/31/563006231.db2.gz YSZQKPILONCHJM-BDYUSTAISA-N 0 0 427.548 4.915 1 0 IJAFRN CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(Cc3ccccc3)[C@H]1N2Cc1ccccc1 ZINC000013779940 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CCCC[C@@H](NC(=O)Nc1cccc(C)c1)C(=O)N1CCC(C(=O)c2ccccc2)CC1 ZINC000026825033 563037017 /nfs/dbraw/zinc/03/70/17/563037017.db2.gz ASLCFRWVLZGOAR-HSZRJFAPSA-N 0 0 435.568 4.797 1 0 IJAFRN CN1c2ccc(Cl)cc2C(c2ccc(O)cc2)=N[C@H](Cc2ccc(F)c(F)c2)C1=O ZINC000026993761 563038786 /nfs/dbraw/zinc/03/87/86/563038786.db2.gz LJJOUJDXOHPAGX-HXUWFJFHSA-N 0 0 426.850 4.749 1 0 IJAFRN CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1ccc(C(F)(F)F)cc1 ZINC000027101833 563039672 /nfs/dbraw/zinc/03/96/72/563039672.db2.gz ADZXGGCHGTYWKD-KRWDZBQOSA-N 0 0 443.531 4.894 1 0 IJAFRN NC(=O)Oc1cccc(Cl)c1N1C(=O)NCc2nc(Sc3ccc(F)cc3)ccc21 ZINC000027327588 563041636 /nfs/dbraw/zinc/04/16/36/563041636.db2.gz WDJJKAPSQLPOSI-UHFFFAOYSA-N 0 0 444.875 4.844 1 0 IJAFRN COc1cc([C@H]2CN=C(c3ccc4c(ccn4CC(F)(F)F)c3)O2)cc(OC)c1OC ZINC000027524700 563043061 /nfs/dbraw/zinc/04/30/61/563043061.db2.gz VJEKHHIHEAYQCU-LJQANCHMSA-N 0 0 434.414 4.748 1 0 IJAFRN O=C1c2sc3ccccc3c2N(Cc2ccccc2)S(=O)(=O)N1Cc1ccccc1 ZINC000027761724 563047012 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/nfs/dbraw/zinc/14/38/97/563143897.db2.gz BUFFIBMYZIZXSJ-LSDHHAIUSA-N 0 0 428.336 4.525 1 0 IJAFRN CCCn1[nH]c(=O)c2cc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)ccc21 ZINC000059049516 563146057 /nfs/dbraw/zinc/14/60/57/563146057.db2.gz OUMKAVGLHVITRR-UHFFFAOYSA-N 0 0 430.386 4.666 1 0 IJAFRN Cc1c(Br)cccc1NC(=O)[C@]1(C)CCN1Cc1ccccc1OC(F)F ZINC000061907590 563148821 /nfs/dbraw/zinc/14/88/21/563148821.db2.gz NCTPMMICFIZDBO-FQEVSTJZSA-N 0 0 439.300 4.962 3 0 IJAFRN COc1ccc(-c2cc(NC(C)=O)c3ncc(-c4cccc(C(C)=O)c4)n3c2)cc1OC ZINC000061908244 563148981 /nfs/dbraw/zinc/14/89/81/563148981.db2.gz NMNJPZJWOGBRBF-UHFFFAOYSA-N 0 0 429.476 4.847 3 0 IJAFRN O=C(CCCc1ccccc1)N1CCCC[C@H]1c1cc(C(=O)NCc2ccc(F)cc2)no1 ZINC000061926277 563149877 /nfs/dbraw/zinc/14/98/77/563149877.db2.gz UWYMNRQWXYYDSW-QHCPKHFHSA-N 0 0 449.526 4.820 3 0 IJAFRN COc1cc2c(cc1OC)[C@@H](NC(=O)CCc1ccccc1)[C@H](OCc1ccccc1)C2 ZINC000061959108 563151997 /nfs/dbraw/zinc/15/19/97/563151997.db2.gz JXUNGYBWSKSLLH-XNMGPUDCSA-N 0 0 431.532 4.635 3 0 IJAFRN Nc1nsc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)c12 ZINC000063539352 563152274 /nfs/dbraw/zinc/15/22/74/563152274.db2.gz ZQXHCYUUGYPWJB-UHFFFAOYSA-N 0 0 435.484 4.592 1 0 IJAFRN O=C([O-])[C@@H]1CCC[N@@H+]([C@@H]2CC[C@]3(C2)c2ccccc2Oc2ccc(Cl)cc2C3=O)C1 ZINC000064446724 563153139 /nfs/dbraw/zinc/15/31/39/563153139.db2.gz AOSLQNBDHSOLAE-NZEOALSQSA-N 0 0 425.912 4.916 1 0 IJAFRN COc1cc(-c2nnc3n2CCCN3[C@@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1 ZINC000066100838 563158193 /nfs/dbraw/zinc/15/81/93/563158193.db2.gz SHMRTJSDPKVTCQ-KRWDZBQOSA-N 0 0 432.503 4.558 1 0 IJAFRN CCOC(=O)C1=C[C@@H](CC)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1cccc(Cl)c1 ZINC000072141100 563164503 /nfs/dbraw/zinc/16/45/03/563164503.db2.gz ASDKDSQDNXQZBX-NQIIRXRSSA-N 0 0 433.957 4.662 3 0 IJAFRN CC(C)Oc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccccc1 ZINC000072177241 563165934 /nfs/dbraw/zinc/16/59/34/563165934.db2.gz DOXISHUNTFXPQC-UHFFFAOYSA-N 0 0 430.957 4.561 1 0 IJAFRN Brc1ccc(-c2nc(CN3CCN(C/C=C/c4ccccc4)CC3)co2)cc1 ZINC000072184252 563167756 /nfs/dbraw/zinc/16/77/56/563167756.db2.gz VPORUNIAJMEWIJ-QPJJXVBHSA-N 0 0 438.369 4.935 1 0 IJAFRN O=C(Oc1ccccc1)N1CCN([C@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 ZINC000072186280 563168308 /nfs/dbraw/zinc/16/83/08/563168308.db2.gz DLRBXZGGFGMISO-JOCHJYFZSA-N 0 0 425.891 4.780 1 0 IJAFRN CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)OC(CO)CO)c1 ZINC000073170230 563169857 /nfs/dbraw/zinc/16/98/57/563169857.db2.gz UEKCIEBQEGMSKG-UHFFFAOYSA-N 0 0 438.605 4.911 1 0 IJAFRN COc1cccc(CC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc43)cc2)c1 ZINC000073219577 563170419 /nfs/dbraw/zinc/17/04/19/563170419.db2.gz OVTHZKRCTBBAOW-UHFFFAOYSA-N 0 0 445.475 4.629 1 0 IJAFRN Cc1ccccc1-n1c(C)nc2cc(N3C(=O)CS[C@@H]3c3ccc(F)cc3)ccc2c1=O ZINC000073297811 563172146 /nfs/dbraw/zinc/17/21/46/563172146.db2.gz LZCKQEBARQACRS-RUZDIDTESA-N 0 0 445.519 4.920 1 0 IJAFRN Cc1ccccc1-n1c(C)nc2cc(N3C(=O)CS[C@@H]3c3ccccc3)ccc2c1=O ZINC000073297804 563172159 /nfs/dbraw/zinc/17/21/59/563172159.db2.gz WCPKURHPMBIAJA-RUZDIDTESA-N 0 0 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4.958 1 0 IJAFRN C[C@]12CC[C@]3(C1)[C@@H](C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@](C)(CO)CCC[C@@]13C)C[C@@H]2O ZINC000025989486 563028041 /nfs/dbraw/zinc/02/80/41/563028041.db2.gz GRHQTTJLYWYUIY-HFCWVSNDSA-N 0 0 426.597 4.978 1 0 IJAFRN CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)[C@@H](Cc1nn[nH]n1)c1ccccc1-2 ZINC000026502554 563032759 /nfs/dbraw/zinc/03/27/59/563032759.db2.gz MCLFUORIBBLQQZ-FQEVSTJZSA-N 0 0 446.942 4.608 1 0 IJAFRN O=C(c1ccccc1NCc1ccccc1)N1CCN(Cc2c[nH]cn2)c2ccccc2C1 ZINC000027563594 563044388 /nfs/dbraw/zinc/04/43/88/563044388.db2.gz KVXDVYMBNIQWBD-UHFFFAOYSA-N 0 0 437.547 4.684 1 0 IJAFRN COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)OC(C)(C)C)cc1 ZINC000028014435 563049868 /nfs/dbraw/zinc/04/98/68/563049868.db2.gz KJQOPUIKTTWPLJ-FQEVSTJZSA-N 0 0 437.602 4.945 1 0 IJAFRN CS(=O)(=O)c1ccc(N(Cc2cccs2)C(=O)Nc2ncc(Cl)s2)cc1 ZINC000028130568 563051397 /nfs/dbraw/zinc/05/13/97/563051397.db2.gz MGLWWYZPJXNNMY-UHFFFAOYSA-N 0 0 427.960 4.500 1 0 IJAFRN 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ISKPPKYBLBEHBE-UHFFFAOYSA-N 0 0 444.716 4.682 1 0 IJAFRN O=c1cc(-c2ccccc2)oc2cc(OCCN3CCN(c4ccccc4)CC3)ccc12 ZINC000066077302 563157668 /nfs/dbraw/zinc/15/76/68/563157668.db2.gz DCNYEYQEMFZQFU-UHFFFAOYSA-N 0 0 426.516 4.661 1 0 IJAFRN CC[C@H](C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCc1ccccc1)c1ccccc1 ZINC000066104821 563158740 /nfs/dbraw/zinc/15/87/40/563158740.db2.gz IAJGGCXCYVPYCQ-OYDLWJJNSA-N 0 0 435.564 4.900 1 0 IJAFRN COc1cc2ncnc(N3CCC[C@H](c4ccccc4)C3)c2cc1OCc1ccncc1 ZINC000072113198 563163522 /nfs/dbraw/zinc/16/35/22/563163522.db2.gz OLIOKUJREAEWGP-NRFANRHFSA-N 0 0 426.520 4.996 1 0 IJAFRN CCCCCC(=O)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@@H]1c1ccccc1 ZINC000072136465 563164148 /nfs/dbraw/zinc/16/41/48/563164148.db2.gz YHHDQFXDFSRTRW-TZRRMPRUSA-N 0 0 436.531 4.540 1 0 IJAFRN COc1ccc(NC(=O)C[C@@H]2C(=O)N(CCc3ccccc3)C[C@H]2Cc2ccccc2)cc1 ZINC000072137814 563164304 /nfs/dbraw/zinc/16/43/04/563164304.db2.gz GUDDUGPDVORUFR-BVAGGSTKSA-N 0 0 442.559 4.584 1 0 IJAFRN CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2 ZINC000072175091 563165270 /nfs/dbraw/zinc/16/52/70/563165270.db2.gz MAUSGNVMOUOQFG-UHFFFAOYSA-N 0 0 426.925 4.640 1 0 IJAFRN CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc(C(F)(F)F)ccc3F)cc2)ccn1 ZINC000072175467 563165383 /nfs/dbraw/zinc/16/53/83/563165383.db2.gz AVPDXGZHGXZDPK-UHFFFAOYSA-N 0 0 433.361 4.644 1 0 IJAFRN O=C(Cc1ccc(C(F)(F)F)c2ncccc12)Nc1scc(Cl)c1-c1nc[nH]n1 ZINC000072179065 563166377 /nfs/dbraw/zinc/16/63/77/563166377.db2.gz RLMPNZZDUJOQQE-UHFFFAOYSA-N 0 0 437.834 4.935 1 0 IJAFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000072180301 563166826 /nfs/dbraw/zinc/16/68/26/563166826.db2.gz XOUZTYUNBKJPDT-HTYANLOZSA-N 0 0 436.677 4.525 1 0 IJAFRN Cc1nnsc1C1=NNC(=O)C1=Cc1cn(C)c2cccc(OCc3ccccc3)c12 ZINC000073169182 563169792 /nfs/dbraw/zinc/16/97/92/563169792.db2.gz CJDIETIPXQZFNG-BOPFTXTBSA-N 0 0 429.505 4.675 1 0 IJAFRN Nc1scc(CN2CCN(c3cccc(F)c3F)CC2)c1C(=O)c1ccc(Cl)cc1 ZINC000073221733 563170650 /nfs/dbraw/zinc/17/06/50/563170650.db2.gz SKVYUUPKEQJOOR-UHFFFAOYSA-N 0 0 447.938 4.815 1 0 IJAFRN Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1 ZINC000082149934 563173083 /nfs/dbraw/zinc/17/30/83/563173083.db2.gz RXXUAHOWBRHSLY-VAFBSOEGSA-N 0 0 425.594 4.904 1 0 IJAFRN O=C(Nc1ccc(-c2nnc(NCCC[NH+]3CCCCC3)o2)c(F)c1)c1ccccc1F ZINC000084620063 563174714 /nfs/dbraw/zinc/17/47/14/563174714.db2.gz NCQMWVKUWZGXIY-UHFFFAOYSA-N 0 0 441.482 4.555 1 0 IJAFRN COc1ccc2c(c1)nccc2Oc1ccc(CC(=O)Nc2noc(C)c2C)c(OC)c1 ZINC000084635910 563174796 /nfs/dbraw/zinc/17/47/96/563174796.db2.gz OQLVVMGCNQOROZ-UHFFFAOYSA-N 0 0 433.464 4.830 1 0 IJAFRN CCOC(=O)c1cn(CP(=O)(OC(C)C)OC(C)C)c2cc(Cl)ccc2c1=O ZINC000084689493 563176238 /nfs/dbraw/zinc/17/62/38/563176238.db2.gz QTPFWJSIDIHZQQ-UHFFFAOYSA-N 0 0 429.837 4.832 1 0 IJAFRN COc1ccc(C2=NN(C(=O)c3ccc4c(c3)OCCO4)[C@H](c3ccccc3F)C2)cc1 ZINC000095558738 563181773 /nfs/dbraw/zinc/18/17/73/563181773.db2.gz AVIHQYAKLQHOJJ-QFIPXVFZSA-N 0 0 432.451 4.597 1 0 IJAFRN Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1 ZINC000095558311 563181795 /nfs/dbraw/zinc/18/17/95/563181795.db2.gz PRXYAJBCJTZMEX-DRUWVYPFSA-N 0 0 425.532 4.611 1 0 IJAFRN Cc1ccnc(NC(=S)N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1 ZINC000095566266 563183483 /nfs/dbraw/zinc/18/34/83/563183483.db2.gz SJPYTQKLSCURNK-UHFFFAOYSA-N 0 0 448.436 4.947 1 0 IJAFRN CCCCCNC(=O)[C@H](C1CC1)n1c2ccccc2nc(-c2cc3ccccc3[nH]2)c1=O ZINC000095568073 563183855 /nfs/dbraw/zinc/18/38/55/563183855.db2.gz ICCZNCSGBITDGK-DEOSSOPVSA-N 0 0 428.536 4.802 3 0 IJAFRN O=C(NC1CCCCC1)[C@H](C1CC1)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 ZINC000095570624 563184351 /nfs/dbraw/zinc/18/43/51/563184351.db2.gz FVNMLLHLTHAGNS-VWLOTQADSA-N 0 0 440.547 4.945 3 0 IJAFRN O=C(n1cc(-c2ccc(OC(F)(F)F)cc2)nn1)N1CCCC[C@@H]1Cc1ccccc1 ZINC000095571088 563184431 /nfs/dbraw/zinc/18/44/31/563184431.db2.gz MVFCXWZBDBIASL-GOSISDBHSA-N 0 0 430.430 4.909 3 0 IJAFRN OCCc1cn(C[C@@H](OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)nn1 ZINC000095580140 563187179 /nfs/dbraw/zinc/18/71/79/563187179.db2.gz SNOBNQGDBUPIEK-LJQANCHMSA-N 0 0 426.731 4.731 1 0 IJAFRN COc1cc(C(=O)c2nc(-c3ccccc3)cn2Cc2ccccc2)cc(OC)c1OC ZINC000095585558 563188939 /nfs/dbraw/zinc/18/89/39/563188939.db2.gz UCLFOJXOEHSHIB-UHFFFAOYSA-N 0 0 428.488 4.855 1 0 IJAFRN Cc1nc2ccc(C(=O)NCCc3ccccc3)cc2n2c1nnc2-c1ccccc1Cl ZINC000095596144 563191453 /nfs/dbraw/zinc/19/14/53/563191453.db2.gz XNYYCWIPILCSBL-UHFFFAOYSA-N 0 0 441.922 4.879 1 0 IJAFRN CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ncco1)c1ccc(C(C)(C)C)cc1 ZINC000095596199 563191464 /nfs/dbraw/zinc/19/14/64/563191464.db2.gz DHFSVLXJSGMOHT-HXUWFJFHSA-N 0 0 434.540 4.670 1 0 IJAFRN COc1ccc(/C=C/C(=O)NCCCCNc2ccnc3cc(Cl)ccc32)cc1OC ZINC000095598086 563192074 /nfs/dbraw/zinc/19/20/74/563192074.db2.gz DBHYMUPALBAOKW-UXBLZVDNSA-N 0 0 439.943 4.927 1 0 IJAFRN CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Oc3ccc(Cl)cc3O)s2)CC1 ZINC000095601104 563192724 /nfs/dbraw/zinc/19/27/24/563192724.db2.gz SCLMNRGNCLBCLI-UHFFFAOYSA-N 0 0 438.933 4.592 1 0 IJAFRN O=c1c(-c2ccccc2)nc2ccccc2n1[C@H](c1nc2ccccc2[nH]1)c1ccccn1 ZINC000095601695 563192900 /nfs/dbraw/zinc/19/29/00/563192900.db2.gz DAVLQZGTNRLFKR-VWLOTQADSA-N 0 0 429.483 4.973 3 0 IJAFRN CC1(C)C[C@]2(NC(=N)N(CC(F)(F)F)C2=O)c2cc(-c3cccc(Cl)c3)ccc2O1 ZINC000095601886 563192956 /nfs/dbraw/zinc/19/29/56/563192956.db2.gz GHARMVZBQPOGLS-FQEVSTJZSA-N 0 0 437.849 4.692 1 0 IJAFRN O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000095602010 563193049 /nfs/dbraw/zinc/19/30/49/563193049.db2.gz UPNRNXUGDWDXTN-JOCHJYFZSA-N 0 0 430.951 4.563 3 0 IJAFRN COc1ncccc1-c1nc2ccccc2nc1OC1CN(c2ccc3ccccc3n2)C1 ZINC000096168856 563195352 /nfs/dbraw/zinc/19/53/52/563195352.db2.gz DFPRAYGZWDJSLE-UHFFFAOYSA-N 0 0 435.487 4.516 1 0 IJAFRN C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O ZINC000096178576 563196524 /nfs/dbraw/zinc/19/65/24/563196524.db2.gz BUIPWQYAVGFZFQ-CCLHPLFOSA-N 0 0 446.547 4.624 1 0 IJAFRN CCOc1nc2c3c(ncc(Br)c3c1Br)-c1ccccc1C2=O ZINC000096934748 563199393 /nfs/dbraw/zinc/19/93/93/563199393.db2.gz PTRXUFHHBZBHEH-UHFFFAOYSA-N 0 0 434.087 4.765 1 0 IJAFRN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@@](C)(O)CC[C@@H]2C1(C)C ZINC000100775757 571821094 /nfs/dbraw/zinc/82/10/94/571821094.db2.gz RIPKCRCUFJSKKD-QYGAUKOWSA-N 0 0 442.552 4.707 1 0 endogenous,in-man IJAFRN C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000040164262 574414510 /nfs/dbraw/zinc/41/45/10/574414510.db2.gz NTIXPPFPXLYJCT-RNUSRIHUSA-N 0 0 436.677 4.525 1 0 endogenous,in-man IJAFRN O=C1N(Cc2ccc(F)cc2)c2ccccc2[C@@]12SCCC(=O)N2c1cccc(F)c1 ZINC000008597464 132285529 /nfs/dbraw/zinc/28/55/29/132285529.db2.gz ZRKZUPVOSFKWKT-XMMPIXPASA-N 0 0 436.483 4.835 1 0 IJAFRN COc1cc(O)c2c3c1OC(C)(C)[C@@H]3Cc1c(=O)c3c(O)cc4c(c3oc1-2)C=CC(C)(C)O4 ZINC000013414445 571701491 /nfs/dbraw/zinc/70/14/91/571701491.db2.gz HKEMUQOOVFTSNA-CYBMUJFWSA-N 0 0 448.471 4.875 1 0 endogenous,in-man IJAFRN CSc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl ZINC000003814512 562938504 /nfs/dbraw/zinc/93/85/04/562938504.db2.gz UATKBDIWWOKIJQ-UHFFFAOYSA-N 0 0 447.891 4.581 1 0 IJAFRN C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1C[C@H]1O[C@@H](c3ccco3)O[C@]12C(=O)CF ZINC000003932055 562939420 /nfs/dbraw/zinc/93/94/20/562939420.db2.gz VJKRBRUNEOHPBS-BUPULCDWSA-N 0 0 428.500 4.723 1 0 IJAFRN COc1cc(CCC[C@H](O)COc2cccc3c2[C@@]2(O)CCCCC[C@H]32)cc(OC)c1 ZINC000005847415 562945175 /nfs/dbraw/zinc/94/51/75/562945175.db2.gz JDKJYJAISDYKKQ-RQADYFSKSA-N 0 0 426.553 4.715 1 0 IJAFRN COc1ccc(N2C(=O)[C@@H]3c4[nH]c5ccccc5c4[C@@H]4c5ccccc5C[C@@H]4[C@@H]3C2=O)cc1 ZINC000006001904 562945621 /nfs/dbraw/zinc/94/56/21/562945621.db2.gz NOUHXKFGLHBKDC-OZTAZYLFSA-N 0 0 434.495 4.768 1 0 IJAFRN COc1ccc(OC)c2sc(N3C(=O)/C(=C/Cc4ccco4)N=C3c3ccccc3)nc21 ZINC000006019443 562945855 /nfs/dbraw/zinc/94/58/55/562945855.db2.gz YAYLWRSUKZPICH-BOPFTXTBSA-N 0 0 445.500 4.827 1 0 IJAFRN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)N(C(=O)c2ccccc2O)N1 ZINC000006019094 562945868 /nfs/dbraw/zinc/94/58/68/562945868.db2.gz SJCIYTOVYYJUNN-YADHBBJMSA-N 0 0 433.895 4.874 1 0 IJAFRN O=C1C[C@H](c2ccc(Cl)cc2)C2(C(=O)NC(=S)NC2=O)[C@H](c2ccc(Cl)cc2)C1 ZINC000006041402 562946050 /nfs/dbraw/zinc/94/60/50/562946050.db2.gz XQXNKCUGTQWTRM-CALCHBBNSA-N 0 0 447.343 4.581 1 0 IJAFRN CCCc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4cccc(C)c4)o3)CC2)cc1 ZINC000006737493 562948305 /nfs/dbraw/zinc/94/83/05/562948305.db2.gz DRJOQDYMTOSHST-UHFFFAOYSA-N 0 0 425.554 4.566 1 0 IJAFRN Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2[C@@H](C)C(=O)Nc1cccc(Cl)c1C ZINC000008605136 562956597 /nfs/dbraw/zinc/95/65/97/562956597.db2.gz CWUYJAQTXZPVCA-INIZCTEOSA-N 0 0 434.927 4.872 1 0 IJAFRN Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2Cc1ccc(Br)cc1F ZINC000008605742 562956870 /nfs/dbraw/zinc/95/68/70/562956870.db2.gz GFDFZUDKTDPZCQ-UHFFFAOYSA-N 0 0 426.289 4.660 1 0 IJAFRN CCn1nc(C)c(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)c1C ZINC000012306664 562981082 /nfs/dbraw/zinc/98/10/82/562981082.db2.gz DCZWHELFSBZJJC-XMMPIXPASA-N 0 0 433.556 4.700 3 0 IJAFRN Cc1nc(C)c(C(=O)N(c2ccc(C)cc2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)s1 ZINC000012645547 562982882 /nfs/dbraw/zinc/98/28/82/562982882.db2.gz AAGQCZZVRMYKAD-FQEVSTJZSA-N 0 0 436.581 4.766 3 0 IJAFRN COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(=O)C(F)(F)F)cc2)cc1 ZINC000013557945 562993555 /nfs/dbraw/zinc/99/35/55/562993555.db2.gz HGKYIIKICVDDTF-UHFFFAOYSA-N 0 0 442.393 4.945 1 0 IJAFRN CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1 ZINC000013559133 562993693 /nfs/dbraw/zinc/99/36/93/562993693.db2.gz DCSWPRCIUSJRHW-SFHVURJKSA-N 0 0 442.560 4.550 1 0 IJAFRN CC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(OCc2ccccc2)c1OC(C)=O ZINC000013584575 562994938 /nfs/dbraw/zinc/99/49/38/562994938.db2.gz HPQQZUXBSMBOJP-UHFFFAOYSA-N 0 0 444.439 4.890 1 0 IJAFRN CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccncc3)[nH]c(=O)c12 ZINC000013585184 562995028 /nfs/dbraw/zinc/99/50/28/562995028.db2.gz RAUGKKGXYWWHFL-UHFFFAOYSA-N 0 0 434.714 4.617 1 0 IJAFRN CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(Cc2nc(-c3cccs3)oc2C)CC1 ZINC000013596929 562996661 /nfs/dbraw/zinc/99/66/61/562996661.db2.gz IDIUMHIAZOKSET-SFHVURJKSA-N 0 0 432.586 4.816 3 0 IJAFRN O=c1c2c([nH]c3ccccc31)[C@H](c1ccc3c(c1)CCO3)N(c1ccc(-n3ccnc3)cc1)C2 ZINC000013613007 562998085 /nfs/dbraw/zinc/99/80/85/562998085.db2.gz ZCEJGYXDDZGNNQ-MHZLTWQESA-N 0 0 446.510 4.758 1 0 IJAFRN CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccncc2)[C@H]1O ZINC000013673063 563000239 /nfs/dbraw/zinc/00/02/39/563000239.db2.gz VEYQDMDMWBCHGI-DNQXCXABSA-N 0 0 444.641 4.795 1 0 IJAFRN O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cccc(Cl)c1)c1ccccc1 ZINC000013736211 563002349 /nfs/dbraw/zinc/00/23/49/563002349.db2.gz CMVKWSMUPSXKPB-QHCPKHFHSA-N 0 0 432.907 4.906 1 0 IJAFRN O=C([O-])[C@H]1CCC[N@H+](CCOC2(c3ccccc3)c3ccccc3Oc3ccccc32)C1 ZINC000013737920 563002719 /nfs/dbraw/zinc/00/27/19/563002719.db2.gz RYSSROKKXVCTLY-FQEVSTJZSA-N 0 0 429.516 4.897 1 0 IJAFRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N1CCCc2ccccc21 ZINC000013742739 563003537 /nfs/dbraw/zinc/00/35/37/563003537.db2.gz RRUPVLIBPJJDSA-LSCUTIGGSA-N 0 0 432.608 4.879 1 0 IJAFRN Cc1sc2nc(SCCCN3CCN(c4ccccc4Cl)CC3)[nH]c(=O)c2c1C ZINC000013761015 563005003 /nfs/dbraw/zinc/00/50/03/563005003.db2.gz QHHGYNKBCBHEBR-UHFFFAOYSA-N 0 0 449.045 4.559 1 0 IJAFRN COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl ZINC000013762126 563005408 /nfs/dbraw/zinc/00/54/08/563005408.db2.gz VXMHCTQEVQJYCY-UHFFFAOYSA-N 0 0 430.835 4.624 1 0 IJAFRN CCOCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C ZINC000013827697 563010845 /nfs/dbraw/zinc/01/08/45/563010845.db2.gz DSXMXEUNKNMUCL-UHFFFAOYSA-N 0 0 436.556 4.794 1 0 IJAFRN C[C@]12C(=O)N(c3ccc(F)cc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1 ZINC000015936696 563018985 /nfs/dbraw/zinc/01/89/85/563018985.db2.gz FSXLMLPLWNKEFS-DNRBGDKYSA-N 0 0 428.463 4.900 3 0 IJAFRN O=C(COc1ccccc1Cl)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)c1ccccc1 ZINC000017198273 563021647 /nfs/dbraw/zinc/02/16/47/563021647.db2.gz ALRVIBJQTOPFIZ-QHCPKHFHSA-N 0 0 441.314 4.854 1 0 IJAFRN Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCn3ccnc3)cc21 ZINC000021289538 563025304 /nfs/dbraw/zinc/02/53/04/563025304.db2.gz BSMKGOSXJLCJOB-UHFFFAOYSA-N 0 0 428.323 4.606 1 0 IJAFRN O=C(c1ccccc1)[C@H]1C[C@]2(CC[C@@]1(O)c1ccccc1)CC(=O)Nc1ccccc1C2=O ZINC000022347372 563025490 /nfs/dbraw/zinc/02/54/90/563025490.db2.gz UUFJIGUPTRGAKK-MWVDVNALSA-N 0 0 439.511 4.769 1 0 IJAFRN O=C1c2ccccc2N(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)N1Cc1ccccc1 ZINC000026944947 563038068 /nfs/dbraw/zinc/03/80/68/563038068.db2.gz CYZLBXSUXFXMPY-UHFFFAOYSA-N 0 0 446.450 4.613 1 0 IJAFRN O=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)c(F)cc1n2O ZINC000027082776 563039132 /nfs/dbraw/zinc/03/91/32/563039132.db2.gz XZEPRJXQYBESHB-SNVBAGLBSA-N 0 0 425.765 4.963 1 0 IJAFRN Cc1ccc2c(c1)[C@H](SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2 ZINC000027091464 563039376 /nfs/dbraw/zinc/03/93/76/563039376.db2.gz DJWBDUUGCJUQLF-HSZRJFAPSA-N 0 0 425.575 4.689 1 0 IJAFRN COc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc(-c2nn[nH]n2)c1 ZINC000028220651 563051724 /nfs/dbraw/zinc/05/17/24/563051724.db2.gz HFGOVEVZKVGHAL-UHFFFAOYSA-N 0 0 439.475 4.582 1 0 IJAFRN CC(C)(C)CNC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn32)c1 ZINC000028337333 563052765 /nfs/dbraw/zinc/05/27/65/563052765.db2.gz XWBQCFOWBDOPSH-UHFFFAOYSA-N 0 0 433.537 4.856 1 0 IJAFRN COc1ccc2c(c1)CC[C@H]([C@H]1CC[C@H](OC(C)=O)[C@@]1(C)CC(=O)NC1CCCCC1)C2 ZINC000028337868 563052790 /nfs/dbraw/zinc/05/27/90/563052790.db2.gz YSHCTFCXGCDPCR-GUFCLIDSSA-N 0 0 441.612 4.987 1 0 IJAFRN O=C1N(CCOCCOc2ccc(-c3ccc(Cl)cc3)cc2)CCN1c1ccncc1 ZINC000028476459 563055735 /nfs/dbraw/zinc/05/57/35/563055735.db2.gz LBSXSEXFCNECKK-UHFFFAOYSA-N 0 0 437.927 4.740 1 0 IJAFRN COc1ccccc1[C@H](CNC(=O)Nc1ccc(C)cc1)N1CCN(c2ccccc2)CC1 ZINC000028522858 563056088 /nfs/dbraw/zinc/05/60/88/563056088.db2.gz UFFBLRLCUOZSBD-VWLOTQADSA-N 0 0 444.579 4.689 1 0 IJAFRN C[C@](CO)(CCCCS(=O)CCCC[C@](C)(CO)c1ccccc1)c1ccccc1 ZINC000028567102 563058248 /nfs/dbraw/zinc/05/82/48/563058248.db2.gz OUDQFSIFGNXYLD-CLJLJLNGSA-N 0 0 430.654 4.976 1 0 IJAFRN O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1N1CCCCC1 ZINC000028568942 563058652 /nfs/dbraw/zinc/05/86/52/563058652.db2.gz SQMGMTABGQYJDL-UHFFFAOYSA-N 0 0 440.334 4.678 1 0 IJAFRN COc1ccc2c(c1)nc([S@@](=O)Cc1nc3ccccc3n3cccc13)c1cccn12 ZINC000028637212 563059866 /nfs/dbraw/zinc/05/98/66/563059866.db2.gz QZWNUHDDSHDORE-WJOKGBTCSA-N 0 0 426.501 4.605 1 0 IJAFRN COc1ccccc1CNC(=O)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F ZINC000028645307 563060684 /nfs/dbraw/zinc/06/06/84/563060684.db2.gz FZABMASTLFDQOL-UHFFFAOYSA-N 0 0 436.821 4.831 1 0 IJAFRN Cc1cncc(/C=C/C(=O)N2CCC(NC(=O)[C@@H](c3ccccc3)C3CCCCC3)CC2)c1 ZINC000028818810 563065018 /nfs/dbraw/zinc/06/50/18/563065018.db2.gz UDTUOBVREMCEKC-QSRYBZNWSA-N 0 0 445.607 4.875 1 0 IJAFRN O=C(CCc1cccnc1)N1CCC(NC(=O)[C@H](c2ccsc2)C2CCCCC2)CC1 ZINC000028821886 563065588 /nfs/dbraw/zinc/06/55/88/563065588.db2.gz MDTOMNUAYIKKBL-DEOSSOPVSA-N 0 0 439.625 4.547 1 0 IJAFRN CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Br)cc1 ZINC000028823166 563065858 /nfs/dbraw/zinc/06/58/58/563065858.db2.gz FIBNDASOWKUFPL-CYBMUJFWSA-N 0 0 446.794 4.979 1 0 IJAFRN CCc1ccccc1N(Cc1nnc(Cc2ccccc2)o1)S(=O)(=O)c1ccc(C)cc1 ZINC000028823306 563065954 /nfs/dbraw/zinc/06/59/54/563065954.db2.gz IMRDMWUNRYPSCM-UHFFFAOYSA-N 0 0 447.560 4.927 1 0 IJAFRN CCCCCCn1cc2c3c1ccc(Cl)c3N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)CC2 ZINC000028966266 563070996 /nfs/dbraw/zinc/07/09/96/563070996.db2.gz MDFMVRGIIXLMLC-AVRDEDQJSA-N 0 0 434.024 4.759 1 0 IJAFRN O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](Cc1ccccc1)N3CC(F)(F)F ZINC000029046087 563072600 /nfs/dbraw/zinc/07/26/00/563072600.db2.gz RJQQBUCAUJOLTN-CYBMUJFWSA-N 0 0 442.359 4.919 1 0 IJAFRN COCCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc43)ccc21 ZINC000029133909 563075974 /nfs/dbraw/zinc/07/59/74/563075974.db2.gz VGXCATLWCWFSPS-UHFFFAOYSA-N 0 0 446.503 4.964 1 0 IJAFRN CCC(=O)O[C@H](CC)c1nc2c(cccc2C(F)(F)F)c(O)c1C(=O)Nc1ccccn1 ZINC000029240832 563077088 /nfs/dbraw/zinc/07/70/88/563077088.db2.gz CFKYFFDMJGRDOR-CQSZACIVSA-N 0 0 447.413 4.599 1 0 IJAFRN Cc1cc(NC(=O)C(=O)c2cn(Cc3cc(-c4ccccc4)no3)c3ccccc23)sn1 ZINC000029416269 563080101 /nfs/dbraw/zinc/08/01/01/563080101.db2.gz ZSIATSWILOZFJB-UHFFFAOYSA-N 0 0 442.500 4.931 1 0 IJAFRN CCN(CC)C(=O)[C@H]1C=C2c3cccc4[nH]cc(c43)C[C@H]2N(C(=O)Nc2ccccc2)C1 ZINC000034837614 563088160 /nfs/dbraw/zinc/08/81/60/563088160.db2.gz QIPWTYSOANVUKJ-FDDCHVKYSA-N 0 0 428.536 4.508 1 0 IJAFRN CON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOC)cc3)c(C(F)(F)F)c2)cc1 ZINC000036476206 563095522 /nfs/dbraw/zinc/09/55/22/563095522.db2.gz IWUXMVBNXZXYGF-UHFFFAOYSA-N 0 0 442.441 4.992 1 0 IJAFRN COc1cc2c(cc1OC)Oc1ncnc(Oc3cccc(Br)c3)c1NC2 ZINC000038149520 563096492 /nfs/dbraw/zinc/09/64/92/563096492.db2.gz KUIZDOBZXZUKOL-UHFFFAOYSA-N 0 0 430.258 4.766 1 0 IJAFRN COC(=O)[C@]1(c2ccccc2)CCCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000038149615 563096502 /nfs/dbraw/zinc/09/65/02/563096502.db2.gz AVLKVXRYNFBRCI-GOSISDBHSA-N 0 0 447.375 4.668 1 0 IJAFRN CON1c2ccccc2[C@@]2(CN=C(SC)S2)[C@@H]1Nc1ccc(Br)cc1 ZINC000040395356 563100757 /nfs/dbraw/zinc/10/07/57/563100757.db2.gz BHHMHIUWEYEQOJ-AEFFLSMTSA-N 0 0 436.400 4.930 1 0 IJAFRN CCO[C@@H](Cc1ccc(OCC[N@H+]2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)[O-] ZINC000040404981 563101223 /nfs/dbraw/zinc/10/12/23/563101223.db2.gz SBLZEXLDNURADT-QHCPKHFHSA-N 0 0 429.944 4.540 1 0 IJAFRN COc1ccncc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1 ZINC000040414349 563102043 /nfs/dbraw/zinc/10/20/43/563102043.db2.gz CVRUIJHJCDBILQ-UHFFFAOYSA-N 0 0 430.308 4.566 1 0 IJAFRN Oc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1 ZINC000040565012 563104785 /nfs/dbraw/zinc/10/47/85/563104785.db2.gz YSVCQFYCUWODIY-RBBKRZOGSA-N 0 0 430.957 4.779 1 0 IJAFRN CC(C)(C)OC(=O)C1=C(N2CCCC2)[C@@H]2c3ccccc3S[C@@]12C(=O)OC(C)(C)C ZINC000040764001 563106513 /nfs/dbraw/zinc/10/65/13/563106513.db2.gz GRPTXKXXBXTROF-BXKMTCNYSA-N 0 0 429.582 4.662 1 0 IJAFRN O[C@@H](CN(c1ccccc1)c1ccccc1)CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000040847550 563107720 /nfs/dbraw/zinc/10/77/20/563107720.db2.gz GDXVAAPMNSBRSS-OXIVNLASSA-N 0 0 427.592 4.517 1 0 IJAFRN CCCC[C@H](CC)C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1 ZINC000040866772 563108890 /nfs/dbraw/zinc/10/88/90/563108890.db2.gz XFEWFVQQGALADA-UKIQDEFRSA-N 0 0 428.447 4.526 1 0 IJAFRN COc1cc([C@@H]2SCC(=O)N2CCC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC ZINC000040873330 563109189 /nfs/dbraw/zinc/10/91/89/563109189.db2.gz WMKTXIZTDHHJSP-RGHJJJJLSA-N 0 0 431.598 4.893 1 0 IJAFRN CCCC[C@@H](/C=C1/C[C@@](CO)(COC(=O)c2ccc(C(F)(F)F)cc2)OC1=O)CC ZINC000040891690 563109932 /nfs/dbraw/zinc/10/99/32/563109932.db2.gz DFKOVQVZRMOBBJ-FGTRLDIDSA-N 0 0 428.447 4.683 1 0 IJAFRN CC[C@H](C(=O)OC[C@@]1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1)c1ccccc1 ZINC000040893841 563110232 /nfs/dbraw/zinc/11/02/32/563110232.db2.gz RGAHVFHIOCJMLU-IKQKIHAWSA-N 0 0 448.437 4.504 1 0 IJAFRN 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ZINC000066113358 563159188 /nfs/dbraw/zinc/15/91/88/563159188.db2.gz DBPMHJFMDAHVQT-NOVUIFNWSA-N 0 0 435.574 4.977 1 0 IJAFRN O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCc1cccs1 ZINC000066166976 563159787 /nfs/dbraw/zinc/15/97/87/563159787.db2.gz ZRDLPGBSBSRKBH-UHFFFAOYSA-N 0 0 427.473 4.658 1 0 IJAFRN COc1ccc([C@@H]2[C@@H](c3ccc(F)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000066259058 563160419 /nfs/dbraw/zinc/16/04/19/563160419.db2.gz HIFGAEXFMMTOKQ-DHIUTWEWSA-N 0 0 437.467 4.732 1 0 IJAFRN COc1ccc([C@@H]2[C@@H](c3ccc(C)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000066259172 563160491 /nfs/dbraw/zinc/16/04/91/563160491.db2.gz NXRXTCCGSYQIFC-DNQXCXABSA-N 0 0 433.504 4.901 1 0 IJAFRN COc1ccc(CN[C@H](CC(C)C)c2nc(Cc3ccccc3)c(N3CCOCC3)o2)cc1 ZINC000072140986 563164571 /nfs/dbraw/zinc/16/45/71/563164571.db2.gz LTXRUALOQWIFJT-XMMPIXPASA-N 0 0 449.595 4.988 1 0 IJAFRN Cc1onc(-c2c(Cl)cncc2Cl)c1NC(=O)NCc1ccc(OC(C)C)nc1 ZINC000072173333 563165184 /nfs/dbraw/zinc/16/51/84/563165184.db2.gz LNGDCWJHLCMDDN-UHFFFAOYSA-N 0 0 436.299 4.856 1 0 IJAFRN C[C@@]1([C@@H](O)c2ccc(F)cc2)OC(=S)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O ZINC000072177475 563166025 /nfs/dbraw/zinc/16/60/25/563166025.db2.gz AJMHIODQRJCHJZ-YOEHRIQHSA-N 0 0 433.810 4.638 1 0 IJAFRN COc1cc2c(cc1OC)C1=NN(C(=O)Nc3c(C)cccc3C)[C@H](c3ccncc3)[C@@H]1C2 ZINC000072183553 563167646 /nfs/dbraw/zinc/16/76/46/563167646.db2.gz GEHMVLFTYSTJHJ-CJFMBICVSA-N 0 0 442.519 4.881 1 0 IJAFRN CC(C)c1ccc(S(=O)(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)cc1 ZINC000072185325 563168092 /nfs/dbraw/zinc/16/80/92/563168092.db2.gz GHHDSZGLPDWTBK-FQEVSTJZSA-N 0 0 435.471 4.687 1 0 IJAFRN Nc1scc(CN2CCN(c3ccc(F)c(F)c3)CC2)c1C(=O)c1ccc(Cl)cc1 ZINC000073240259 563171284 /nfs/dbraw/zinc/17/12/84/563171284.db2.gz RQMCCXLNHOFIBT-UHFFFAOYSA-N 0 0 447.938 4.815 1 0 IJAFRN O=C(Nc1ccc(-c2ccnc3[nH]cnc32)cc1)Nc1cccc(C(=O)N2CCCCC2)c1 ZINC000073258744 563171483 /nfs/dbraw/zinc/17/14/83/563171483.db2.gz BCHDNCPTPUSOHL-UHFFFAOYSA-N 0 0 440.507 4.895 1 0 IJAFRN CCc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c12 ZINC000073276968 563171677 /nfs/dbraw/zinc/17/16/77/563171677.db2.gz QXOYUYUTBFDIFD-UHFFFAOYSA-N 0 0 442.523 4.970 1 0 IJAFRN C[C@@](O)(c1ccc(N(C2CCC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F ZINC000084711947 563177484 /nfs/dbraw/zinc/17/74/84/563177484.db2.gz DYTOJDIQEJWLBE-GOSISDBHSA-N 0 0 433.879 4.858 1 0 IJAFRN COc1ccc(C2=NN(C(=O)c3ccc4c(c3)OCCO4)[C@@H](c3ccccc3F)C2)cc1 ZINC000095558739 563181790 /nfs/dbraw/zinc/18/17/90/563181790.db2.gz AVIHQYAKLQHOJJ-JOCHJYFZSA-N 0 0 432.451 4.597 1 0 IJAFRN O=C1CSC(N2N=C(c3cccc(F)c3)C[C@@H]2c2cc3cc(F)ccc3nc2Cl)=N1 ZINC000095572559 563184838 /nfs/dbraw/zinc/18/48/38/563184838.db2.gz MWMWNROGRSQSKR-GOSISDBHSA-N 0 0 442.878 4.947 1 0 IJAFRN CC(=O)Nc1cccc(-c2ccc(CNC(=O)CCCc3ccc4cccnc4n3)cc2)c1 ZINC000095578822 563186892 /nfs/dbraw/zinc/18/68/92/563186892.db2.gz GOOBDACVUMQGFL-UHFFFAOYSA-N 0 0 438.531 4.894 1 0 IJAFRN CC(C)C[C@H](NC(N)=O)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 ZINC000095580503 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CCOc1ccc(OC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1 ZINC000002920012 562930550 /nfs/dbraw/zinc/93/05/50/562930550.db2.gz XZMCAIBSWFWXDZ-UHFFFAOYSA-N 0 0 438.480 4.572 1 0 IJAFRN Cc1[nH]c(C)c(-c2ccc(Oc3ccc([S@@](C)=O)cc3)cc2)c(=O)c1Br ZINC000003801196 562938199 /nfs/dbraw/zinc/93/81/99/562938199.db2.gz JRRTVUXKLILSCG-SANMLTNESA-N 0 0 432.339 4.951 1 0 IJAFRN NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2Cl)cc1 ZINC000003814690 562938540 /nfs/dbraw/zinc/93/85/40/562938540.db2.gz VKCVJTXXANYFGD-UHFFFAOYSA-N 0 0 436.242 4.512 1 0 IJAFRN COc1cc(-c2cncc(N[C@H](C)c3cccc(NC(=O)c4cccnc4)c3)n2)ccc1O ZINC000003819676 562938721 /nfs/dbraw/zinc/93/87/21/562938721.db2.gz OGUXIIVNLOQWIC-MRXNPFEDSA-N 0 0 441.491 4.678 1 0 IJAFRN COc1cc(C(=O)O[C@H]2CC(C)=CC[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc(OC)c1OC ZINC000004073990 562941484 /nfs/dbraw/zinc/94/14/84/562941484.db2.gz YGZDRXIVHPDDOW-HYLPIGKTSA-N 0 0 432.557 4.781 1 0 IJAFRN CC1(C)[C@H](O)C=C[C@@]2(C)[C@H]1CC(=O)O[C@@]1(C)C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@H]12 ZINC000004175501 562942533 /nfs/dbraw/zinc/94/25/33/562942533.db2.gz NCNXULVCMORARX-IYKWLBBZSA-N 0 0 440.536 4.505 1 0 in-vitro IJAFRN Cc1[nH]c(C)c(-c2ccc(Oc3ccc([S@](C)=O)cc3)cc2)c(=O)c1Br ZINC000004640381 562943484 /nfs/dbraw/zinc/94/34/84/562943484.db2.gz JRRTVUXKLILSCG-AREMUKBSSA-N 0 0 432.339 4.951 1 0 IJAFRN COC[C@H]1N=C(c2ccc(OC)c(OCc3ccccc3)c2OC)O[C@H]1c1ccccc1 ZINC000005809746 562944715 /nfs/dbraw/zinc/94/47/15/562944715.db2.gz WNYYUDHVWAAPOH-GGAORHGYSA-N 0 0 433.504 4.816 1 0 IJAFRN Cc1ccc(O[C@@H]2C[C@H](n3cnc4ncnc(Cl)c43)O[C@@H]2Oc2ccc(C)cc2)cc1 ZINC000005833782 562944926 /nfs/dbraw/zinc/94/49/26/562944926.db2.gz CSDLBWYBGLSQRE-PWHSHALESA-N 0 0 436.899 4.868 1 0 IJAFRN C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]32C)O[C@@]12CC[C@H](C)CO2 ZINC000008035254 562948989 /nfs/dbraw/zinc/94/89/89/562948989.db2.gz QOLRLLFJMZLYQJ-OPKNIHNFSA-N 0 0 430.629 4.973 1 0 IJAFRN O=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1 ZINC000013118624 562984597 /nfs/dbraw/zinc/98/45/97/562984597.db2.gz YGVRVVBTSVYPJF-RSXGOPAZSA-N 0 0 435.564 4.902 3 0 IJAFRN O=C(Cc1cccs1)N(Cc1cccnc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1 ZINC000013151184 562985401 /nfs/dbraw/zinc/98/54/01/562985401.db2.gz ATLHUTYGYPMRIZ-XMMPIXPASA-N 0 0 433.577 4.515 3 0 IJAFRN Cn1cc(C2=C(c3cn(Cc4ccccc4)c4ccccc34)C(=O)NC2=O)c2ccccc21 ZINC000013447690 562987029 /nfs/dbraw/zinc/98/70/29/562987029.db2.gz HSFXDRBLOFSTNL-UHFFFAOYSA-N 0 0 431.495 4.749 1 0 IJAFRN CS(=O)(=O)c1ccc(-c2cnn(CC3CCCCC3)c(=O)c2-c2ccc(F)cc2)cc1 ZINC000013487666 562989430 /nfs/dbraw/zinc/98/94/30/562989430.db2.gz VSFNTSQLLVIKMG-UHFFFAOYSA-N 0 0 440.540 4.700 1 0 IJAFRN CCOCCn1cc(C2CC[NH+](CCOc3cccc(C(=O)[O-])c3)CC2)c2ccccc21 ZINC000013586271 562995239 /nfs/dbraw/zinc/99/52/39/562995239.db2.gz LONHPJBHRJQJHT-UHFFFAOYSA-N 0 0 436.552 4.634 1 0 IJAFRN C[C@@H]1CN(c2ccc(C(=O)Nc3ccccc3C(=O)[O-])cc2Oc2ccccc2)C[C@H](C)[NH2+]1 ZINC000013611179 562997835 /nfs/dbraw/zinc/99/78/35/562997835.db2.gz UGRVOQTWOUGIQD-HDICACEKSA-N 0 0 445.519 4.616 1 0 IJAFRN CCCCCCO[C@]1(c2ccc(Br)cc2)SC=C(C)n2c(=O)onc21 ZINC000013641979 562998571 /nfs/dbraw/zinc/99/85/71/562998571.db2.gz CFETYXCQYLRJLD-GOSISDBHSA-N 0 0 425.348 4.962 1 0 IJAFRN O=C([O-])C1C[NH+](Cc2ccc(-c3noc(-c4ccc([C@H]5CCC(F)(F)C5)cc4)n3)cc2)C1 ZINC000013673904 563000286 /nfs/dbraw/zinc/00/02/86/563000286.db2.gz QIPIWIXFCSCVEI-IBGZPJMESA-N 0 0 439.462 4.823 1 0 IJAFRN COC(=O)CCC/C=C(/c1ccc(OC)c(OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1 ZINC000013673827 563000310 /nfs/dbraw/zinc/00/03/10/563000310.db2.gz WNKWNLLPIAKZAB-OCKHKDLRSA-N 0 0 442.508 4.582 1 0 IJAFRN Cc1nnc2n1-c1cc(C)c(C)cc1N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)C2 ZINC000013743152 563003599 /nfs/dbraw/zinc/00/35/99/563003599.db2.gz YMTDURRLQQIESF-UHFFFAOYSA-N 0 0 433.519 4.912 1 0 IJAFRN COC(=O)c1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c43)cc2)c1 ZINC000014946258 563015403 /nfs/dbraw/zinc/01/54/03/563015403.db2.gz JAUMZCPURODLNC-UHFFFAOYSA-N 0 0 433.493 4.680 1 0 IJAFRN COc1ccc(-c2cn(CCC(=O)NCc3ccc(C)cc3)c(-c3ccncc3)n2)cc1 ZINC000015934839 563018505 /nfs/dbraw/zinc/01/85/05/563018505.db2.gz LMXFEOAOHLFRFL-UHFFFAOYSA-N 0 0 426.520 4.636 3 0 IJAFRN Brc1cncc(-c2cc(NCCCn3ccnc3)nc(-c3ccccc3)n2)c1 ZINC000016079481 563020918 /nfs/dbraw/zinc/02/09/18/563020918.db2.gz KOVRKEORCJCTNU-UHFFFAOYSA-N 0 0 435.329 4.667 1 0 IJAFRN COc1ccc([C@H]2C=CCN(C(=O)c3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018126972 563022256 /nfs/dbraw/zinc/02/22/56/563022256.db2.gz ZIQYJOMMLGKHMO-RUZDIDTESA-N 0 0 444.506 4.616 3 0 IJAFRN C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc2cc(Br)ccc2c1 ZINC000023883408 563027324 /nfs/dbraw/zinc/02/73/24/563027324.db2.gz XHYQRKSEPIPXOY-AWEZNQCLSA-N 0 0 439.309 4.745 3 0 IJAFRN O[C@H](c1ccc(Cl)cc1Cl)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000026010071 563028382 /nfs/dbraw/zinc/02/83/82/563028382.db2.gz PXKAVCFCMOQTOO-SJORKVTESA-N 0 0 433.122 4.513 1 0 IJAFRN Clc1ccc(-c2ccc(-c3cc(-n4cnnn4)nn3-c3ccccn3)cc2)c(Cl)c1 ZINC000026288967 563030865 /nfs/dbraw/zinc/03/08/65/563030865.db2.gz XSQZDTHEDIJOJK-UHFFFAOYSA-N 0 0 434.290 4.884 1 0 IJAFRN Cc1cccc(NC(=O)N[C@H](CC(C)C)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1 ZINC000026818473 563036785 /nfs/dbraw/zinc/03/67/85/563036785.db2.gz MKSXYEGXLQLQEF-HSZRJFAPSA-N 0 0 435.568 4.653 1 0 IJAFRN CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)Cc1ccccc1OC ZINC000026975491 563038405 /nfs/dbraw/zinc/03/84/05/563038405.db2.gz RNUUBPZBFUJPOR-UHFFFAOYSA-N 0 0 442.581 4.515 1 0 IJAFRN CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)Cc1ccccc1C ZINC000026982706 563038536 /nfs/dbraw/zinc/03/85/36/563038536.db2.gz DJYCHIVFEYCSOS-UHFFFAOYSA-N 0 0 426.582 4.814 1 0 IJAFRN Cc1cc(C(=O)Nc2ccc(C(=O)N(C)C)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1 ZINC000028233806 563051905 /nfs/dbraw/zinc/05/19/05/563051905.db2.gz BFORJFFPGBVZEW-UHFFFAOYSA-N 0 0 432.911 4.941 1 0 IJAFRN COc1ccc2c(c1)CC[C@@H]([C@H]1CC[C@H](OC(C)=O)[C@@]1(C)CC(=O)NC1CCCCC1)C2 ZINC000028337874 563052771 /nfs/dbraw/zinc/05/27/71/563052771.db2.gz YSHCTFCXGCDPCR-FBCJSKMCSA-N 0 0 441.612 4.987 1 0 IJAFRN COc1ccc(CCC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)cnc21 ZINC000028566221 563058222 /nfs/dbraw/zinc/05/82/22/563058222.db2.gz RDMYZWYVPIZIKZ-UHFFFAOYSA-N 0 0 439.466 4.754 1 0 IJAFRN O=S(=O)(NC[C@@H]1CCC[C@H]1[C@H](O)CCc1ccccc1)c1cc(Cl)cc(Cl)c1 ZINC000028571573 563059373 /nfs/dbraw/zinc/05/93/73/563059373.db2.gz UJXFAXMESIFTQX-ZLGUVYLKSA-N 0 0 442.408 4.682 1 0 IJAFRN CCC(=O)N(c1ccccc1)C1CCN(C(=O)CCc2cccc(Br)c2)CC1 ZINC000028703175 563061621 /nfs/dbraw/zinc/06/16/21/563061621.db2.gz SQDQMRFDYRZVKK-UHFFFAOYSA-N 0 0 443.385 4.816 1 0 IJAFRN S=C(N1N=C(c2ccccc2)C[C@@H]1c1ccccc1)N1CCN(c2ccccc2)CC1 ZINC000028709454 563062348 /nfs/dbraw/zinc/06/23/48/563062348.db2.gz RNFFFLXJPFAJMW-RUZDIDTESA-N 0 0 426.589 4.945 1 0 IJAFRN CS(=O)(=O)c1ccc(Cn2c3cc(Cl)c(Cl)cc3nc2CC(F)(F)F)cc1 ZINC000028817634 563064694 /nfs/dbraw/zinc/06/46/94/563064694.db2.gz DXUFHJCEPQNUFQ-UHFFFAOYSA-N 0 0 437.270 4.900 1 0 IJAFRN Cc1ccc([C@@H](C(=O)NC2CCN(C(=O)CCc3cccnc3)CC2)C2CCCCC2)cc1 ZINC000028818661 563065019 /nfs/dbraw/zinc/06/50/19/563065019.db2.gz MGXOJHNGMQFIDT-MHZLTWQESA-N 0 0 447.623 4.794 1 0 IJAFRN Cc1ccccc1[C@H](C(=O)NC1CCN(C(=O)CCc2cccnc2)CC1)C1CCCCC1 ZINC000028818698 563065039 /nfs/dbraw/zinc/06/50/39/563065039.db2.gz CGPXBIDWYHMTGS-HHHXNRCGSA-N 0 0 447.623 4.794 1 0 IJAFRN O=C(/C=C/c1cccnc1)N1CCC(NC(=O)[C@H](c2ccccc2)C2CCCCC2)CC1 ZINC000028818802 563065051 /nfs/dbraw/zinc/06/50/51/563065051.db2.gz CENVSZJSDHGUKD-JBXKERDYSA-N 0 0 431.580 4.566 1 0 IJAFRN CC1(C)CC(=O)c2cc(N3CCOCC3)c(N3CC=C(c4ccc(F)cc4)CC3)nc2C1 ZINC000028967944 563071111 /nfs/dbraw/zinc/07/11/11/563071111.db2.gz LGQKUNYRSABRGL-UHFFFAOYSA-N 0 0 435.543 4.506 1 0 IJAFRN Cc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc43)c2)c[n+]1[O-] ZINC000029037757 563071530 /nfs/dbraw/zinc/07/15/30/563071530.db2.gz VPEWVGXHPXIZAO-UHFFFAOYSA-N 0 0 432.545 4.790 1 0 IJAFRN CC(=O)N(CCCCF)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn32)c1 ZINC000029124105 563074137 /nfs/dbraw/zinc/07/41/37/563074137.db2.gz NWABGIRCBKAIMB-UHFFFAOYSA-N 0 0 436.512 4.791 1 0 IJAFRN NC(=O)c1cccc(CNc2nc(-c3ccc4nccnc4c3)c(-c3ccccn3)s2)c1 ZINC000029127096 563074870 /nfs/dbraw/zinc/07/48/70/563074870.db2.gz SHFCIWVVZITSOJ-UHFFFAOYSA-N 0 0 438.516 4.526 1 0 IJAFRN O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(I)o1 ZINC000029135706 563076284 /nfs/dbraw/zinc/07/62/84/563076284.db2.gz QZPWTLHYARLRIF-UHFFFAOYSA-N 0 0 433.245 4.674 1 0 IJAFRN CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn(C)n3)cc1)CCCCC2=O ZINC000029345291 563078675 /nfs/dbraw/zinc/07/86/75/563078675.db2.gz WDWWNDMFIJUAJU-UHFFFAOYSA-N 0 0 440.551 4.651 1 0 IJAFRN CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(OC)cc1)C(C)=O ZINC000033534384 563084604 /nfs/dbraw/zinc/08/46/04/563084604.db2.gz CQSNSJRRVQAFSH-AREMUKBSSA-N 0 0 431.536 4.571 1 0 IJAFRN CC(C)(C[C@](O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1cccc2c1OCC2 ZINC000034633699 563086600 /nfs/dbraw/zinc/08/66/00/563086600.db2.gz DKFBPHVUBSXDJB-QHCPKHFHSA-N 0 0 431.454 4.598 1 0 IJAFRN O=C(NCc1ccccc1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1 ZINC000034636613 563086677 /nfs/dbraw/zinc/08/66/77/563086677.db2.gz VOAWRHMVGZZBPH-UHFFFAOYSA-N 0 0 433.512 4.963 1 0 IJAFRN CC(C)(C)OC(=O)C1=C(N2CCCC2)[C@H]2c3ccccc3S[C@@]12C(=O)OC(C)(C)C ZINC000034819607 563087974 /nfs/dbraw/zinc/08/79/74/563087974.db2.gz GRPTXKXXBXTROF-MZNJEOGPSA-N 0 0 429.582 4.662 1 0 IJAFRN CC(C)CCc1c(-c2ccc(OCc3ccccc3)cc2)cnc2c(-c3nn[nH]n3)cnn21 ZINC000034820081 563088048 /nfs/dbraw/zinc/08/80/48/563088048.db2.gz BAUMYZYNVBGKCY-UHFFFAOYSA-N 0 0 439.523 4.744 1 0 IJAFRN CC(C)N(c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C1CC1 ZINC000034891683 563088462 /nfs/dbraw/zinc/08/84/62/563088462.db2.gz HREWKBJAZORBQC-HXUWFJFHSA-N 0 0 427.488 4.938 1 0 IJAFRN COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)cc1C1CCCC1 ZINC000035801399 563090031 /nfs/dbraw/zinc/09/00/31/563090031.db2.gz LBTDLQNIKCPSHI-MHZLTWQESA-N 0 0 440.547 4.655 1 0 IJAFRN Cc1nc(N2CCCC2)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12 ZINC000036351903 563093507 /nfs/dbraw/zinc/09/35/07/563093507.db2.gz UPUPELYLRJEQHO-UHFFFAOYSA-N 0 0 430.430 4.575 1 0 in-vivo IJAFRN CC(=O)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 ZINC000036382085 563093818 /nfs/dbraw/zinc/09/38/18/563093818.db2.gz BFWSZUQLLLTVRD-UHFFFAOYSA-N 0 0 431.161 4.684 1 0 IJAFRN CC(C)(C[C@](O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(Cl)cc2c1OCC2 ZINC000038269223 563097314 /nfs/dbraw/zinc/09/73/14/563097314.db2.gz AZYGKDQZZHOKOM-HXUWFJFHSA-N 0 0 439.865 4.750 1 0 IJAFRN Cc1ccc(C(=O)N(Cc2cc3cccc(C)c3nc2N2CCC(O)CC2)C2CC2)cc1 ZINC000039353571 563099188 /nfs/dbraw/zinc/09/91/88/563099188.db2.gz JIQLDJWROBVMSX-UHFFFAOYSA-N 0 0 429.564 4.618 1 0 IJAFRN COC(=O)c1sc(N(Cc2ccc(C(C)=O)cc2)Cc2ccc(C(C)=O)cc2)nc1C ZINC000040406226 563101373 /nfs/dbraw/zinc/10/13/73/563101373.db2.gz PWWAZXJDKAGHCJ-UHFFFAOYSA-N 0 0 436.533 4.850 1 0 IJAFRN CCn1c2nc(Oc3c(F)cccc3F)ncc2nc1[S@@](=O)c1ccccc1Cl ZINC000040567422 563105036 /nfs/dbraw/zinc/10/50/36/563105036.db2.gz DGZLTMOQIZELRD-GDLZYMKVSA-N 0 0 434.855 4.737 1 0 IJAFRN C[C@H](CCCCCOCCc1ccccc1)[NH2+]CCc1ccc([O-])c2[nH]c(=O)sc21 ZINC000040698693 563105909 /nfs/dbraw/zinc/10/59/09/563105909.db2.gz XFRSYMLGHQXUTC-GOSISDBHSA-N 0 0 428.598 4.636 1 0 IJAFRN Cc1cccc(N2C(=O)CS[C@@H]2c2c(Br)cccc2Br)n1 ZINC000040835516 563107281 /nfs/dbraw/zinc/10/72/81/563107281.db2.gz VHPFJDMTWBZSOU-OAHLLOKOSA-N 0 0 428.149 4.694 1 0 IJAFRN CC(=O)OCc1ccc2oc(=O)c(C(=O)Sc3cccc(Br)c3)cc2c1 ZINC000040848382 563107780 /nfs/dbraw/zinc/10/77/80/563107780.db2.gz ABYICJVCPWRGOD-UHFFFAOYSA-N 0 0 433.279 4.551 1 0 IJAFRN CC(C)CN1CCN(c2nc3c(cccc3S(=O)(=O)c3cccc4ccccc43)o2)CC1 ZINC000040862828 563108375 /nfs/dbraw/zinc/10/83/75/563108375.db2.gz PSKTXQVQPWLKEY-UHFFFAOYSA-N 0 0 449.576 4.592 1 0 IJAFRN C[C@@H](CC(=O)OC[C@]1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1)CC(C)(C)C ZINC000040866299 563108790 /nfs/dbraw/zinc/10/87/90/563108790.db2.gz VFIBVURZVVUFSM-OTHJUGFGSA-N 0 0 426.912 4.546 1 0 IJAFRN CCn1c2ccccc2c2cc(NC(=O)CCn3nnc(-c4ccccc4F)n3)ccc21 ZINC000040975575 563115300 /nfs/dbraw/zinc/11/53/00/563115300.db2.gz HMRUGQIFAQWKBQ-UHFFFAOYSA-N 0 0 428.471 4.636 1 0 IJAFRN Cc1ccc(CN2C(=O)CN(C(=O)c3ccc(C)cc3)C[C@@H]2CCc2ccccc2)cc1 ZINC000043013130 563116625 /nfs/dbraw/zinc/11/66/25/563116625.db2.gz YVKRAPANJWZGFO-SANMLTNESA-N 0 0 426.560 4.789 1 0 IJAFRN O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000043016260 563116841 /nfs/dbraw/zinc/11/68/41/563116841.db2.gz YZQWPJWDFKAQSN-NZQKXSOJSA-N 0 0 439.519 4.730 1 0 IJAFRN COc1ccc([C@H]2Oc3c(CC=C(C)C)c4c(c(O)c3C(=O)[C@H]2O)C=CC(C)(C)O4)cc1 ZINC000043023816 563117340 /nfs/dbraw/zinc/11/73/40/563117340.db2.gz ACXXSEDDPWHZAU-DHIUTWEWSA-N 0 0 436.504 4.771 1 0 IJAFRN COc1cccc(NC(=O)c2cccc(Cc3c(C)nn(CCO)c3-c3ccccc3)c2)c1 ZINC000043075334 563118226 /nfs/dbraw/zinc/11/82/26/563118226.db2.gz GVIQKWLMPCWEFN-UHFFFAOYSA-N 0 0 441.531 4.703 1 0 IJAFRN Oc1ccc(Br)cc1[C@H](O)C[NH2+]Cc1ccccc1OCc1ccccc1 ZINC000045194458 563124183 /nfs/dbraw/zinc/12/41/83/563124183.db2.gz WXRCWZYCAIMTPJ-OAQYLSRUSA-N 0 0 428.326 4.557 1 0 IJAFRN CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c43)C[C@H]2N(C(=O)Nc2cccc(C)c2)C1 ZINC000045320419 563130184 /nfs/dbraw/zinc/13/01/84/563130184.db2.gz XQFSXHZCPXWBLA-NTKDMRAZSA-N 0 0 442.563 4.817 1 0 IJAFRN O=C(Nc1nonc1NCc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 ZINC000045337130 563131609 /nfs/dbraw/zinc/13/16/09/563131609.db2.gz PWTGEUJARMSQJL-UHFFFAOYSA-N 0 0 430.308 4.972 1 0 IJAFRN O=C(c1ccc(F)cc1)N(Cc1cccc(Oc2ccccc2)c1)[C@@H]1CCCCNC1=O ZINC000045373702 563133525 /nfs/dbraw/zinc/13/35/25/563133525.db2.gz CRLOHKYMGUEUNW-XMMPIXPASA-N 0 0 432.495 4.929 1 0 IJAFRN Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1ccccc1Cl ZINC000045498847 563134828 /nfs/dbraw/zinc/13/48/28/563134828.db2.gz PBACZNNCRUWDOK-UHFFFAOYSA-N 0 0 427.888 4.933 1 0 IJAFRN C[C@H]1CN(C(=O)c2ccc(-c3ccccc3)cc2F)CCN1C(=O)c1ccc2cc[nH]c2c1 ZINC000049032776 563135818 /nfs/dbraw/zinc/13/58/18/563135818.db2.gz ZHYKRLFGIKQQAJ-SFHVURJKSA-N 0 0 441.506 4.961 1 0 IJAFRN CCc1ccc(CC[C@H]2c3c(C)nn(CC)c3CCN2[C@@H](C(=O)NC)c2ccccc2)cc1 ZINC000049034029 563136014 /nfs/dbraw/zinc/13/60/14/563136014.db2.gz PPAKYKQRBNRNGC-RPLLCQBOSA-N 0 0 444.623 4.793 1 0 IJAFRN CCCC[N@H+](CC(=O)Nc1ccc(C)cc1C)Cc1ccc(OC(C)(C)C(=O)[O-])cc1 ZINC000049054833 563137135 /nfs/dbraw/zinc/13/71/35/563137135.db2.gz OOYXWGZCUHJLKA-UHFFFAOYSA-N 0 0 426.557 4.786 1 0 IJAFRN COC[C@H](C1CC1)n1nc(C)nc(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c1=O ZINC000049054420 563137161 /nfs/dbraw/zinc/13/71/61/563137161.db2.gz AOLKGXWFXWMNJO-CYBMUJFWSA-N 0 0 437.249 4.613 1 0 IJAFRN O=C(Nc1cccc(Oc2ccnc3ncc(=O)[nH]c32)c1)c1cccc(OC(F)(F)F)c1 ZINC000058554813 563144449 /nfs/dbraw/zinc/14/44/49/563144449.db2.gz GABDCTLWHFPPNH-UHFFFAOYSA-N 0 0 442.353 4.674 1 0 IJAFRN COc1cc(-c2nc3ccccc3c(Cc3ccc4n[nH]cc4c3)n2)cc(OC)c1OC ZINC000058583282 563145232 /nfs/dbraw/zinc/14/52/32/563145232.db2.gz APWNULBAQGKXNC-UHFFFAOYSA-N 0 0 426.476 4.790 1 0 IJAFRN COc1ccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)C3CCCCC3)on2)c(C)c1 ZINC000061897473 563147611 /nfs/dbraw/zinc/14/76/11/563147611.db2.gz BVZNYNPCTQHQSK-NRFANRHFSA-N 0 0 425.529 4.878 3 0 IJAFRN COc1ccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)c3cccs3)on2)c(C)c1 ZINC000061905050 563148198 /nfs/dbraw/zinc/14/81/98/563148198.db2.gz YAKKYKRQOKUMED-SFHVURJKSA-N 0 0 425.510 4.673 3 0 IJAFRN Cn1nc(C(C)(C)C)cc1NC(=O)[C@]1(C)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000061927078 563150113 /nfs/dbraw/zinc/15/01/13/563150113.db2.gz ZYYFOIIZMSUEJN-MHZLTWQESA-N 0 0 444.579 4.557 3 0 IJAFRN COc1cc(-c2cnc3c(NC=O)cc(-c4ccccc4Cl)cn23)cc(OC)c1OC ZINC000061927132 563150145 /nfs/dbraw/zinc/15/01/45/563150145.db2.gz BNQLYJOEVHRPEZ-UHFFFAOYSA-N 0 0 437.883 4.916 3 0 IJAFRN CCc1nc2c(OCc3cccc(OC)c3)cccn2c1N(C)C(=O)c1ccccc1F ZINC000061928871 563150435 /nfs/dbraw/zinc/15/04/35/563150435.db2.gz PRXJRSNCKLXSCB-UHFFFAOYSA-N 0 0 433.483 4.900 3 0 IJAFRN COc1ccc([C@@H]2C=CCN(C(=O)c3ccccc3)CC(=O)N2Cc2cccc(F)c2)cc1 ZINC000061945334 563151160 /nfs/dbraw/zinc/15/11/60/563151160.db2.gz BVXNMGHOAICPGL-VWLOTQADSA-N 0 0 444.506 4.616 3 0 IJAFRN Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3cc(F)ccc3C(=O)N12 ZINC000061959436 563151987 /nfs/dbraw/zinc/15/19/87/563151987.db2.gz FDTMRUICLWMEGO-MBPYSEENSA-N 0 0 442.490 4.834 3 0 IJAFRN C[S@@](=O)c1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1ccncc1)C1CC1 ZINC000066077045 563157692 /nfs/dbraw/zinc/15/76/92/563157692.db2.gz INEHHKCWNRGOMY-UDNBHOFDSA-N 0 0 441.556 4.915 1 0 IJAFRN C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000066099758 563158099 /nfs/dbraw/zinc/15/80/99/563158099.db2.gz YGFZJJLIMKONHD-WPCHVMELSA-N 0 0 431.661 4.672 1 0 IJAFRN Cn1cc2c(c1)c(OCC1CC[NH+](CCc3ccc(C(=O)[O-])cc3)CC1)nc1ccccc21 ZINC000068199248 563161086 /nfs/dbraw/zinc/16/10/86/563161086.db2.gz IFTYDPUNZQSRIR-UHFFFAOYSA-N 0 0 443.547 4.758 1 0 IJAFRN Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](COc3ccc(F)c(C)c3)CCC[C@H]2C)c1 ZINC000068205305 563161184 /nfs/dbraw/zinc/16/11/84/563161184.db2.gz OITUCHMEBOXSHW-UXHICEINSA-N 0 0 436.531 4.733 1 0 IJAFRN COc1cc(/C=C2\CCCN3C[C@@H](c4ccc(F)cc4)CON=C23)ccc1-n1cnc(C)c1 ZINC000068205890 563161296 /nfs/dbraw/zinc/16/12/96/563161296.db2.gz NODMPVOFKZYCDL-UHSICZIDSA-N 0 0 446.526 4.935 1 0 IJAFRN CC(C)OCCCNC(=O)c1cccc([C@](O)(c2ccc(Cl)cc2)c2cccnc2)c1 ZINC000072101643 563162767 /nfs/dbraw/zinc/16/27/67/563162767.db2.gz XWBJCAQETNKAQU-RUZDIDTESA-N 0 0 438.955 4.564 1 0 IJAFRN COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C[C@H]2Cc2ccccc2)cc1 ZINC000072139744 563164457 /nfs/dbraw/zinc/16/44/57/563164457.db2.gz CDKNJCTWOIKHJC-RCZVLFRGSA-N 0 0 428.532 4.541 1 0 IJAFRN Clc1ccc([C@@](NCCN2CCOCC2)(c2cccnc2)c2ccccc2Cl)cc1 ZINC000072141528 563164673 /nfs/dbraw/zinc/16/46/73/563164673.db2.gz ODOYMNSITQNBIB-XMMPIXPASA-N 0 0 442.390 4.602 1 0 IJAFRN COc1ccccc1NC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072179473 563166572 /nfs/dbraw/zinc/16/65/72/563166572.db2.gz VTAUALAGSKPTHG-UHFFFAOYSA-N 0 0 429.480 4.705 1 0 IJAFRN COc1ccc(S(=O)(=O)N(Cc2cc3c(cn2)OC(C)(C)C=C3)c2ccccc2)cc1 ZINC000073219618 563170438 /nfs/dbraw/zinc/17/04/38/563170438.db2.gz LGEJEPMOCNSYHR-UHFFFAOYSA-N 0 0 436.533 4.670 1 0 IJAFRN COP(=O)(OC)[C@H](NC(=O)COc1ccc(Cl)cc1Cl)c1ccc(C)cc1 ZINC000073220168 563170561 /nfs/dbraw/zinc/17/05/61/563170561.db2.gz WLLYCBXJMUNFII-SFHVURJKSA-N 0 0 432.240 4.982 1 0 IJAFRN O=C1/C(=C/c2ccc(O)c(Br)c2)OC(=S)N1c1ccc(C(F)(F)F)cc1 ZINC000084596745 563174099 /nfs/dbraw/zinc/17/40/99/563174099.db2.gz XGPSLGUQAVLQGM-ZSOIEALJSA-N 0 0 444.228 4.863 1 0 IJAFRN COc1ccc(C2=NN(C(=O)c3ccc4c(c3)OCCO4)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000095561224 563182331 /nfs/dbraw/zinc/18/23/31/563182331.db2.gz JCXNSCQOFRFQDQ-QFIPXVFZSA-N 0 0 432.451 4.597 1 0 IJAFRN COc1ccc(C2=NN(C(=O)c3ccc4c(c3)OCCO4)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000095561225 563182384 /nfs/dbraw/zinc/18/23/84/563182384.db2.gz JCXNSCQOFRFQDQ-JOCHJYFZSA-N 0 0 432.451 4.597 1 0 IJAFRN CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(OC)ccc12 ZINC000095567682 563183757 /nfs/dbraw/zinc/18/37/57/563183757.db2.gz BGCUTGOJSQFHGY-NAKRPHOHSA-N 0 0 441.527 4.758 3 0 IJAFRN O=C(n1cc(-c2ccc(OC(F)(F)F)cc2)nn1)N1CCCC[C@H]1Cc1ccccc1 ZINC000095571087 563184418 /nfs/dbraw/zinc/18/44/18/563184418.db2.gz MVFCXWZBDBIASL-SFHVURJKSA-N 0 0 430.430 4.909 3 0 IJAFRN CC(C)[C@@H](NC(=O)Cc1cccc(F)c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1 ZINC000095572116 563184663 /nfs/dbraw/zinc/18/46/63/563184663.db2.gz VMSWIVPXQFNVHA-HSZRJFAPSA-N 0 0 430.951 4.569 1 0 IJAFRN Nc1ccc(NS(=O)(=O)c2ccccc2)c(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1 ZINC000095578939 563186856 /nfs/dbraw/zinc/18/68/56/563186856.db2.gz POKMFTRMOKZDQD-UHFFFAOYSA-N 0 0 441.516 4.675 1 0 IJAFRN C[C@@H]1CCCC[C@H]1Oc1cc(CCc2ccccc2)[nH]c(=O)c1I ZINC000095591391 563190279 /nfs/dbraw/zinc/19/02/79/563190279.db2.gz JOQSOUQPISXBMA-RHSMWYFYSA-N 0 0 437.321 4.722 1 0 IJAFRN COc1ccc(Cl)cc1-c1ccnc(Nc2ccc(N3CCOCC3)c(OC)c2)c1 ZINC000095594074 563190976 /nfs/dbraw/zinc/19/09/76/563190976.db2.gz GGIBPOCMZCLEEG-UHFFFAOYSA-N 0 0 425.916 4.999 1 0 IJAFRN O[C@@H]1COC[C@H]1Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1-c1ccc(F)cc1 ZINC000095596733 563191608 /nfs/dbraw/zinc/19/16/08/563191608.db2.gz SILARZJSHLLLPY-QZTJIDSGSA-N 0 0 435.286 4.505 1 0 IJAFRN Cc1cccc(N2CCN([C@@H](C(=O)NCc3ccccc3)c3ccc(F)cc3)CC2)c1C ZINC000095603786 563193544 /nfs/dbraw/zinc/19/35/44/563193544.db2.gz WIGVFFXJYBMGDN-AREMUKBSSA-N 0 0 431.555 4.622 3 0 IJAFRN Cn1ccc2c1cccc2CN1C(=O)CCCC12CCN(c1cnc3ccccc3n1)CC2 ZINC000096173082 563195755 /nfs/dbraw/zinc/19/57/55/563195755.db2.gz ITYCFGYDQTYTHU-UHFFFAOYSA-N 0 0 439.563 4.673 1 0 IJAFRN COc1ccccc1[C@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccco2)cc1 ZINC000096177222 563196441 /nfs/dbraw/zinc/19/64/41/563196441.db2.gz LMQYOZHEGQIRAZ-QHCPKHFHSA-N 0 0 443.503 4.698 1 0 IJAFRN O=C(Nc1nnc(-c2ccncc2)s1)Nc1ccc(-c2cn[nH]c2)c(C(F)(F)F)c1 ZINC000096284286 563197253 /nfs/dbraw/zinc/19/72/53/563197253.db2.gz VILVOUXTNLPORY-UHFFFAOYSA-N 0 0 431.403 4.653 1 0 IJAFRN CCCCC/C=C\C/C=C\CCCCC[C@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000096094912 717140949 /nfs/dbraw/zinc/14/09/49/717140949.db2.gz WQYXCASYXUFNSI-BRYXEFRHSA-O 0 0 440.645 4.863 1 0 in-vitro IJAFRN CC(C)C[C@H]1CC(=O)N([C@]2(C(=O)NC3CCCC3)CC[C@@H]3Cc4ccccc4C[C@@H]3C2)C1 ZINC000033436035 519404330 /nfs/dbraw/zinc/40/43/30/519404330.db2.gz QXIPICBQAYJCPL-SLGSNKHJSA-N 0 0 436.640 4.894 2 0 IJAFRN Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nn1)CC2 ZINC000000579014 562918146 /nfs/dbraw/zinc/91/81/46/562918146.db2.gz DIYDTCOAMMYNOV-UHFFFAOYSA-N 0 0 429.402 4.894 1 0 IJAFRN COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=O)N32)cc1 ZINC000000590952 562918354 /nfs/dbraw/zinc/91/83/54/562918354.db2.gz PUNODUJDNCINSB-ISKFKSNPSA-N 0 0 429.520 4.788 1 0 IJAFRN Cn1cc2c(n1)-c1sccc1N(C(=O)c1ccc(NC(=O)C3CCCCC3)cc1)CC2 ZINC000000838594 562919319 /nfs/dbraw/zinc/91/93/19/562919319.db2.gz MATNAGUVHYFKBR-UHFFFAOYSA-N 0 0 434.565 4.870 1 0 IJAFRN CCCCc1nc(-c2cnccn2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001543148 562922740 /nfs/dbraw/zinc/92/27/40/562922740.db2.gz HSZKOTDGDKPKSS-UHFFFAOYSA-N 0 0 436.523 4.578 1 0 IJAFRN COC(=O)[C@](NC(=O)OCc1ccccc1)([C@@H](C)Sc1ccc(C)cc1)C(F)(F)F ZINC000001658897 562924171 /nfs/dbraw/zinc/92/41/71/562924171.db2.gz QLPLLHZDUUKMOT-FOIQADDNSA-N 0 0 441.471 4.876 1 0 IJAFRN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NN1C(=O)CS[C@H]1c1ccc(Cl)cc1 ZINC000001863303 562925176 /nfs/dbraw/zinc/92/51/76/562925176.db2.gz HZCQMBRMJMLBOO-MGNBDDOMSA-N 0 0 445.755 4.720 1 0 IJAFRN Cc1c2cc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)ccc2oc1C(=O)Nc1ccc(F)cc1 ZINC000003047884 562932169 /nfs/dbraw/zinc/93/21/69/562932169.db2.gz XBFIAXVQEBQLNV-HUUCEWRRSA-N 0 0 444.528 4.799 3 0 IJAFRN O=[S@](Cc1cc(OCc2ccc(C(F)(F)F)cc2)ccn1)c1nc2cscc2[nH]1 ZINC000003796064 562938150 /nfs/dbraw/zinc/93/81/50/562938150.db2.gz OHBGPJICBZJSJW-LJAQVGFWSA-N 0 0 437.468 4.925 1 0 IJAFRN COc1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)ccc1Cl ZINC000003814603 562938444 /nfs/dbraw/zinc/93/84/44/562938444.db2.gz XPQLISBQIKHNNH-UHFFFAOYSA-N 0 0 430.835 4.624 1 0 IJAFRN COc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1C(=O)c1cccnc1 ZINC000004142152 562942260 /nfs/dbraw/zinc/94/22/60/562942260.db2.gz FRQIEXKCFLSKIF-HXUWFJFHSA-N 0 0 436.309 4.844 3 0 IJAFRN O=c1c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1 ZINC000004238260 562942844 /nfs/dbraw/zinc/94/28/44/562942844.db2.gz OPANDORMLSDZSX-OAHLLOKOSA-N 0 0 440.912 4.540 1 0 IJAFRN COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21 ZINC000004238849 562942911 /nfs/dbraw/zinc/94/29/11/562942911.db2.gz DMTGXSOZMQBNQF-UHFFFAOYSA-N 0 0 443.290 4.599 1 0 IJAFRN COc1cccc(Nc2ncc3nc(-c4cccs4)c(=O)n(Cc4cccs4)c3n2)c1 ZINC000004239013 562942914 /nfs/dbraw/zinc/94/29/14/562942914.db2.gz PJOVOTBXXZDMEG-UHFFFAOYSA-N 0 0 447.545 4.777 1 0 IJAFRN COc1cc([C@H]2S/C(=C/c3ccccc3)C(=O)N2c2ccccn2)cc(OC)c1OC ZINC000005582741 562944278 /nfs/dbraw/zinc/94/42/78/562944278.db2.gz MHKQDHBBJPROAR-WKDXJHLXSA-N 0 0 434.517 4.927 1 0 IJAFRN CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](C[C@H]5CCCC[C@@]54C(C)=O)[C@@H]3CC(=O)[C@@]2(O)C1 ZINC000008035496 562949016 /nfs/dbraw/zinc/94/90/16/562949016.db2.gz DMAXEADUOQCSHM-QWCAXILQSA-N 0 0 444.612 4.630 1 0 IJAFRN Cc1nn(-c2ccccc2)c2c1c(C)cc(=O)n2[C@@H](C)C(=O)Nc1c(C)cc(C)cc1C ZINC000008605011 562956487 /nfs/dbraw/zinc/95/64/87/562956487.db2.gz UPGUWOGKGKUMEB-FQEVSTJZSA-N 0 0 428.536 4.929 1 0 IJAFRN COc1cccc(-n2c([S-])c(C(=O)Nc3ccc(C(F)(F)F)cc3)[n+]3ccccc23)c1 ZINC000009562919 562973297 /nfs/dbraw/zinc/97/32/97/562973297.db2.gz UHHSMCNGQOBHPD-UHFFFAOYSA-O 0 0 444.458 4.784 3 0 IJAFRN Cc1cnc(C)c(-c2cccc3c2O[C@@H](CNC(=O)C2(c4ccc(Cl)cc4)CC2)C3)n1 ZINC000011976370 562980109 /nfs/dbraw/zinc/98/01/09/562980109.db2.gz UBZKESDABXLPSW-HXUWFJFHSA-N 0 0 433.939 4.565 1 0 IJAFRN CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000013444600 562986768 /nfs/dbraw/zinc/98/67/68/562986768.db2.gz XIDMFZPTPXURCO-UHFFFAOYSA-N 0 0 428.598 4.738 1 0 IJAFRN COc1ccc(-c2scc3[nH]c([S@@](=O)Cc4ncc(C)c(OC)c4C)nc32)cc1 ZINC000013448903 562987144 /nfs/dbraw/zinc/98/71/44/562987144.db2.gz FKGWLMFXZDTKAN-GDLZYMKVSA-N 0 0 427.551 4.628 1 0 IJAFRN Cc1c(C(=O)NCCCO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 ZINC000013474262 562988677 /nfs/dbraw/zinc/98/86/77/562988677.db2.gz NLXMPBZCLYDHPG-UHFFFAOYSA-N 0 0 438.742 4.920 1 0 IJAFRN Cc1cn(CCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O ZINC000013491294 562990345 /nfs/dbraw/zinc/99/03/45/562990345.db2.gz USPUJYKLLCVTLC-UHFFFAOYSA-N 0 0 440.543 4.634 1 0 IJAFRN O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1 ZINC000013492668 562990742 /nfs/dbraw/zinc/99/07/42/562990742.db2.gz WIYPXJWKJSYBKF-UHFFFAOYSA-N 0 0 445.394 4.807 1 0 IJAFRN CC(C)CCNC(=O)c1cccnc1-c1ccccc1CNC(=O)OCc1ccccc1 ZINC000013493178 562990806 /nfs/dbraw/zinc/99/08/06/562990806.db2.gz JTDGLJYOAPIGTA-UHFFFAOYSA-N 0 0 431.536 4.951 1 0 IJAFRN CC(=O)Oc1c(OCc2ccccc2)cc2oc(-c3ccccc3)cc(=O)c2c1OC(C)=O ZINC000013584580 562994936 /nfs/dbraw/zinc/99/49/36/562994936.db2.gz JQUCDFUJMVWQOK-UHFFFAOYSA-N 0 0 444.439 4.890 1 0 IJAFRN CCOCCn1cc(C2CC[NH+](Cc3ccc(OCC(=O)[O-])cc3)CC2)c2ccccc21 ZINC000013586277 562995216 /nfs/dbraw/zinc/99/52/16/562995216.db2.gz SKBJEXJAGCSGRL-UHFFFAOYSA-N 0 0 436.552 4.521 1 0 IJAFRN O=C(Nc1ccc2ccn(CCc3ccncc3)c2c1)c1cc(F)cc(N2CCOCC2)c1 ZINC000013607796 562997568 /nfs/dbraw/zinc/99/75/68/562997568.db2.gz CPFBZMFUCGHBAP-UHFFFAOYSA-N 0 0 444.510 4.507 1 0 in-vivo IJAFRN O=C(NCc1ccccc1)C1=C[C@@H](c2csc3ccccc32)C[C@@H](OCCCCO)O1 ZINC000013656975 562999495 /nfs/dbraw/zinc/99/94/95/562999495.db2.gz VTBDOHYDJABJRC-DVECYGJZSA-N 0 0 437.561 4.721 3 0 IJAFRN O=C(Nc1nc2sc3c(c2c(=O)s1)CCN(Cc1ccccc1)C3)c1ccccc1 ZINC000013678184 563000614 /nfs/dbraw/zinc/00/06/14/563000614.db2.gz QDDVJCPULGTTAC-UHFFFAOYSA-N 0 0 433.558 4.529 1 0 IJAFRN COc1cc2ncnc(Nc3ccc(I)cc3Cl)c2cc1OC ZINC000013803342 563008076 /nfs/dbraw/zinc/00/80/76/563008076.db2.gz JFYMXKZGOAIKRE-UHFFFAOYSA-N 0 0 441.656 4.649 1 0 IJAFRN CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2ccccc2[n+]1[O-] ZINC000013832522 563011339 /nfs/dbraw/zinc/01/13/39/563011339.db2.gz SRAFLNLMKHUVQK-UHFFFAOYSA-N 0 0 438.491 4.850 1 0 IJAFRN CC1=C(C(=O)Nc2cc3c[nH]nc3c(Cl)c2)[C@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1 ZINC000014954400 563015831 /nfs/dbraw/zinc/01/58/31/563015831.db2.gz OYNBTBJATZVIGH-HNNXBMFYSA-N 0 0 448.832 4.751 1 0 IJAFRN O=C(COc1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)c1ccccc1 ZINC000017198268 563021674 /nfs/dbraw/zinc/02/16/74/563021674.db2.gz ZZBKQACBUAMRNJ-QHCPKHFHSA-N 0 0 441.314 4.854 1 0 IJAFRN COc1cc([C@@H]2c3[nH]c4c(ccc5ccccc45)c3C[C@H]3COC(=O)N32)cc(OC)c1O ZINC000026013796 563028473 /nfs/dbraw/zinc/02/84/73/563028473.db2.gz KXRKKHSCVLBQRD-NPMXOYFQSA-N 0 0 430.460 4.510 1 0 IJAFRN COc1ccc(-c2cc(=O)n(Cc3ccc(F)cc3F)nc2-c2ccc(OC)cc2)cc1 ZINC000026400414 563031805 /nfs/dbraw/zinc/03/18/05/563031805.db2.gz HYSKZBIPFYPECW-UHFFFAOYSA-N 0 0 434.442 4.921 1 0 IJAFRN CC(C)n1cnc2c1nc(N1CCCC[C@H]1CCO)nc2NCc1ccc2ccccc2c1 ZINC000026404960 563031912 /nfs/dbraw/zinc/03/19/12/563031912.db2.gz WIWQGZFRTDZKMC-QFIPXVFZSA-N 0 0 444.583 4.914 1 0 IJAFRN Cc1cccc(NC(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1 ZINC000026830101 563037190 /nfs/dbraw/zinc/03/71/90/563037190.db2.gz MKSXYEGXLQLQEF-QHCPKHFHSA-N 0 0 435.568 4.653 1 0 IJAFRN O=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1cccc(OC2CCCCC2)c1 ZINC000026839026 563037416 /nfs/dbraw/zinc/03/74/16/563037416.db2.gz NLJIBRZHMWGSMN-UHFFFAOYSA-N 0 0 428.476 4.692 1 0 IJAFRN CCC[C@@H]1O[C@@H]2C[C@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1 ZINC000027550557 563043458 /nfs/dbraw/zinc/04/34/58/563043458.db2.gz PZHXKGXMKZOJAJ-PSDDEMKSSA-N 0 0 436.589 4.568 1 0 IJAFRN O=C(Nc1ccccc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000028007190 563049486 /nfs/dbraw/zinc/04/94/86/563049486.db2.gz KVNYSYUUCAMQCO-DEOSSOPVSA-N 0 0 432.955 4.773 1 0 IJAFRN CC(C)c1ccc([C@H](c2ccc(N)cc2)c2ccc(C(C)C)cc(=O)c2O)c(=O)c(O)c1 ZINC000028222557 563051683 /nfs/dbraw/zinc/05/16/83/563051683.db2.gz HHUNRCLLLJANIW-UHFFFAOYSA-N 0 0 431.532 4.827 1 0 IJAFRN C[C@@H]([C@@H](c1ccc2cc(OCc3ccc(CC(=O)[O-])cc3)ccc2c1)n1ccnc1)[NH+](C)C ZINC000028335764 563052707 /nfs/dbraw/zinc/05/27/07/563052707.db2.gz ZCFKCDRXDKIAQV-PPHZAIPVSA-N 0 0 443.547 4.782 1 0 IJAFRN CCCCOC(=O)N[C@]1(C(=O)Nc2ccc(N(CC)CC)cc2)CCc2ccccc2C1 ZINC000028350764 563053197 /nfs/dbraw/zinc/05/31/97/563053197.db2.gz OIQFWDZECLEUDS-AREMUKBSSA-N 0 0 437.584 4.925 1 0 IJAFRN COc1cc2cccnc2c(N[C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)NC2(C)C)c1 ZINC000028476927 563055834 /nfs/dbraw/zinc/05/58/34/563055834.db2.gz MGVINWJWAYADAY-DVECYGJZSA-N 0 0 446.595 4.603 1 0 IJAFRN COCc1ccsc1C(=CCC[N@@H+]1CCCC[C@H]1C(=O)[O-])c1sccc1COC ZINC000028565531 563058019 /nfs/dbraw/zinc/05/80/19/563058019.db2.gz HADTVGVRRSSNMG-IBGZPJMESA-N 0 0 435.611 4.863 1 0 IJAFRN COc1ccc2c(c1)nc([S@](=O)Cc1nc3ccccc3n3cccc13)c1cccn12 ZINC000028637215 563059886 /nfs/dbraw/zinc/05/98/86/563059886.db2.gz QZWNUHDDSHDORE-HKBQPEDESA-N 0 0 426.501 4.605 1 0 IJAFRN Cc1c(NCc2ccc(F)cc2)nc(-c2ccc(S(C)(=O)=O)cc2)nc1C(F)(F)F ZINC000029131956 563075710 /nfs/dbraw/zinc/07/57/10/563075710.db2.gz LUQJBJOLCWRJMQ-UHFFFAOYSA-N 0 0 439.434 4.626 1 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UTIXWCYZIWQAAW-UHFFFAOYSA-N 0 0 433.537 4.508 1 0 IJAFRN c1nn2c(ncc(-c3ccc(OCc4ccccc4)cc3)c2-c2ccccc2)c1-c1nn[nH]n1 ZINC000034819872 563087979 /nfs/dbraw/zinc/08/79/79/563087979.db2.gz XURMEZUDHPYADJ-UHFFFAOYSA-N 0 0 445.486 4.822 1 0 IJAFRN CCCCCCC(=O)C(=O)N1[C@H](C(=O)OCCc2ccccc2Cl)CSC1(C)C ZINC000035920494 563090383 /nfs/dbraw/zinc/09/03/83/563090383.db2.gz OAKYXWZIPHOBJO-SFHVURJKSA-N 0 0 440.005 4.645 1 0 IJAFRN Cc1sc(C(=O)CCc2cc(C)c(OCC(CO)CO)c(C)c2)c2c1[C@H]1[C@@H](C2)C1(C)C ZINC000035970998 563090653 /nfs/dbraw/zinc/09/06/53/563090653.db2.gz FMQLRTFZDROBJI-NFBKMPQASA-N 0 0 442.621 4.764 1 0 IJAFRN Cn1c2cc(Br)sc2c2cnn(Cc3c(F)cccc3Cl)c(=O)c21 ZINC000036380686 563093666 /nfs/dbraw/zinc/09/36/66/563093666.db2.gz UKHOTCUVWGHQDN-UHFFFAOYSA-N 0 0 426.698 4.553 3 0 IJAFRN COC(=O)[C@@]1(c2ccccc2)CCCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000038149616 563096459 /nfs/dbraw/zinc/09/64/59/563096459.db2.gz AVLKVXRYNFBRCI-SFHVURJKSA-N 0 0 447.375 4.668 1 0 IJAFRN CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@](C)(C(=O)OC)c1ccccc1 ZINC000038149623 563096510 /nfs/dbraw/zinc/09/65/10/563096510.db2.gz GXMQHNQBWIJYMO-SFHVURJKSA-N 0 0 449.391 4.914 1 0 IJAFRN Cc1cccc(Nc2nccc(Nc3cccc(C(=O)N(C)CCc4ccccn4)c3)n2)c1 ZINC000039301544 563099199 /nfs/dbraw/zinc/09/91/99/563099199.db2.gz LXCHLFKMPZBNPL-UHFFFAOYSA-N 0 0 438.535 4.982 1 0 IJAFRN Cc1cc(NC(=O)c2ccc(CO)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C ZINC000040379390 563099347 /nfs/dbraw/zinc/09/93/47/563099347.db2.gz FPNVACRGKKELKU-UHFFFAOYSA-N 0 0 427.932 4.673 1 0 IJAFRN O=C(CNC(=O)c1ccc(F)cc1)NC[C@@H]1c2ccccc2Sc2ccc(Cl)cc21 ZINC000040406324 563101337 /nfs/dbraw/zinc/10/13/37/563101337.db2.gz QLHPJXQAKQNIOE-LJQANCHMSA-N 0 0 440.927 4.622 1 0 IJAFRN CCc1ccc(Oc2ccc(Cn3c4cc(OCC(=O)OC)ccc4oc3=O)cc2)cc1 ZINC000040422868 563102448 /nfs/dbraw/zinc/10/24/48/563102448.db2.gz DEDLDPWKZAWHDU-UHFFFAOYSA-N 0 0 433.460 4.549 1 0 IJAFRN CCn1c2nc(Oc3c(F)cccc3F)ncc2nc1[S@](=O)c1ccccc1Cl ZINC000040567424 563105032 /nfs/dbraw/zinc/10/50/32/563105032.db2.gz DGZLTMOQIZELRD-LJAQVGFWSA-N 0 0 434.855 4.737 1 0 IJAFRN CSc1ccc(-c2nc(-c3cccc(NS(C)(=O)=O)c3)c(-c3ccncc3)[nH]2)cc1 ZINC000040641392 563105768 /nfs/dbraw/zinc/10/57/68/563105768.db2.gz WOYFMFDGABTFNI-UHFFFAOYSA-N 0 0 436.562 4.899 1 0 IJAFRN CC[C@@H](C(=O)OC[C@@]1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1)c1ccccc1 ZINC000040893844 563110196 /nfs/dbraw/zinc/11/01/96/563110196.db2.gz RGAHVFHIOCJMLU-ZPBKRPAFSA-N 0 0 448.437 4.504 1 0 IJAFRN CC[C@H](C(=O)OC[C@]1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1)c1ccccc1 ZINC000040893835 563110211 /nfs/dbraw/zinc/11/02/11/563110211.db2.gz RGAHVFHIOCJMLU-NVXUGEICSA-N 0 0 448.437 4.504 1 0 IJAFRN C[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)c2cncc(Br)c2)c1 ZINC000040898394 563110738 /nfs/dbraw/zinc/11/07/38/563110738.db2.gz YNVAWUXFMSZUHQ-NSHDSACASA-N 0 0 432.709 4.713 1 0 IJAFRN CCO[C@@H](Cc1ccc(OCC[N@H+]2CC=C(c3cccc(Cl)c3)CC2)cc1)C(=O)[O-] ZINC000040917966 563111721 /nfs/dbraw/zinc/11/17/21/563111721.db2.gz IAJDNXGICCSUAS-QHCPKHFHSA-N 0 0 429.944 4.540 1 0 IJAFRN COc1cc(OC)cc([C@H]2c3ccc(OCc4ccccc4)cc3NC3=COC(=O)C32)c1 ZINC000040938756 563113190 /nfs/dbraw/zinc/11/31/90/563113190.db2.gz BKXVMMGJUGJPIE-DEOSSOPVSA-N 0 0 429.472 4.651 1 0 IJAFRN COc1cc(NC(=O)c2cc3ccc(OCc4ccc(F)cc4)cc3oc2=O)cc(OC)c1 ZINC000040940619 563113483 /nfs/dbraw/zinc/11/34/83/563113483.db2.gz DSFHWERIAUUWGU-UHFFFAOYSA-N 0 0 449.434 4.781 1 0 IJAFRN Cc1c(C(=O)NCCOc2ccc(F)cc2)cnc2c(-c3ccc(C(C)C)cc3)cnn21 ZINC000040949834 563113828 /nfs/dbraw/zinc/11/38/28/563113828.db2.gz OBELDXAPABKCRQ-UHFFFAOYSA-N 0 0 432.499 4.776 1 0 IJAFRN O=C(Nc1ccc(O)cc1)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1 ZINC000040949795 563113830 /nfs/dbraw/zinc/11/38/30/563113830.db2.gz NTVMMWOPXWEEBI-UHFFFAOYSA-N 0 0 431.427 4.766 1 0 IJAFRN COC[C@@H](Cc1ccccc1)NC(=O)c1cnc2c(-c3ccc(C(C)C)cc3)cnn2c1C ZINC000040950493 563113916 /nfs/dbraw/zinc/11/39/16/563113916.db2.gz CKMVPHVWDXGMBF-HSZRJFAPSA-N 0 0 442.563 4.816 1 0 IJAFRN Cc1cccc(OCCNC(=O)c2cnc3c(-c4ccc(C(C)C)cc4)cnn3c2C)c1 ZINC000040951895 563114093 /nfs/dbraw/zinc/11/40/93/563114093.db2.gz SBTMRBIZIQSRDV-UHFFFAOYSA-N 0 0 428.536 4.945 1 0 IJAFRN COc1cccc(C(=O)N(CCc2ccc(Cl)cc2)C2CCC3(CC2)OCCO3)c1 ZINC000042922425 563116162 /nfs/dbraw/zinc/11/61/62/563116162.db2.gz RANPWJKTEZRPDX-UHFFFAOYSA-N 0 0 429.944 4.719 1 0 IJAFRN CC[C@@H]1CN(C(=O)c2cc3ccccc3o2)CC(=O)N1Cc1cccc(C(F)(F)F)c1 ZINC000043023060 563117240 /nfs/dbraw/zinc/11/72/40/563117240.db2.gz NGFKCWKFEQBOMP-GOSISDBHSA-N 0 0 430.426 4.715 1 0 IJAFRN COc1ccc(-n2c(C)nnc2-c2cnc(Oc3ccc(Cl)cc3Cl)cn2)cn1 ZINC000043076306 563118289 /nfs/dbraw/zinc/11/82/89/563118289.db2.gz ZXTYVJMQUUGAGW-UHFFFAOYSA-N 0 0 429.267 4.535 1 0 IJAFRN CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2ccccc2c1C1CCCCCC1 ZINC000043075985 563118290 /nfs/dbraw/zinc/11/82/90/563118290.db2.gz UZBTYZVTPYTUJR-MHZLTWQESA-N 0 0 444.531 4.517 1 0 IJAFRN COc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1OCC1CC1 ZINC000043077415 563118409 /nfs/dbraw/zinc/11/84/09/563118409.db2.gz UEKKLXKPDPZNIT-UHFFFAOYSA-N 0 0 426.929 4.754 3 0 IJAFRN CCCCOc1ccc(NC(=O)Cn2nc(C)cc(Cc3ccc(Cl)cc3)c2=O)cc1 ZINC000043120356 563118833 /nfs/dbraw/zinc/11/88/33/563118833.db2.gz HYLJIKNMBYKEMV-UHFFFAOYSA-N 0 0 439.943 4.614 1 0 IJAFRN C[C@H](CCC[C@H](C)CO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000044386419 563121987 /nfs/dbraw/zinc/12/19/87/563121987.db2.gz PFYSRSDOSXYIFG-QRZLYFCUSA-N 0 0 436.677 4.527 1 0 IJAFRN COc1cc2nc(NCCc3ccccc3)nc(NCCc3ccccc3)c2cc1OC ZINC000045227418 563125522 /nfs/dbraw/zinc/12/55/22/563125522.db2.gz YJHUEDYKUFDDJF-UHFFFAOYSA-N 0 0 428.536 4.956 1 0 IJAFRN COC(=O)c1ccsc1NC(=O)CSc1snnc1-c1ccc2ccccc2c1 ZINC000045261414 563127833 /nfs/dbraw/zinc/12/78/33/563127833.db2.gz FYZMCSSDOQSOHN-UHFFFAOYSA-N 0 0 441.559 4.937 1 0 IJAFRN CN(C)c1nc2cc(C=O)ccc2c(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)n1 ZINC000045320310 563130196 /nfs/dbraw/zinc/13/01/96/563130196.db2.gz VALDLJHSDBHIOB-UHFFFAOYSA-N 0 0 443.482 4.512 1 0 IJAFRN O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c32)c1)c1ccccc1OC(F)(F)F ZINC000045357001 563132716 /nfs/dbraw/zinc/13/27/16/563132716.db2.gz XDXDUJSPCAOGCV-UHFFFAOYSA-N 0 0 429.354 4.799 1 0 IJAFRN O=c1c2nc(-c3cccs3)[nH]c2n(CC2CCCCC2)c(=O)n1CC1CCCCC1 ZINC000045358596 563132881 /nfs/dbraw/zinc/13/28/81/563132881.db2.gz RMHDSQSPTKYFJL-UHFFFAOYSA-N 0 0 426.586 4.775 1 0 IJAFRN CC(C)CCOCCCCCCC/C=C1\C[C@@](CO)(COC(=O)C(C)(C)C)OC1=O ZINC000045387518 563133927 /nfs/dbraw/zinc/13/39/27/563133927.db2.gz XRKYTTJRFDFHSZ-GWZGDKMZSA-N 0 0 426.594 4.583 1 0 IJAFRN COC[C@@H](NC(=O)c1cnc2c(-c3ccc(C(C)C)cc3)cnn2c1C)c1ccccc1 ZINC000045496031 563134399 /nfs/dbraw/zinc/13/43/99/563134399.db2.gz WZNPDANXKTZOLY-XMMPIXPASA-N 0 0 428.536 4.946 1 0 IJAFRN COc1ccc([C@@H]2ON=C(c3ccc(C4=NO[C@@H](c5ccc(OC)cc5)O4)cc3)O2)cc1 ZINC000048998887 563135062 /nfs/dbraw/zinc/13/50/62/563135062.db2.gz RSJUVIQBXCXTMO-ZEQRLZLVSA-N 0 0 432.432 4.518 1 0 IJAFRN COc1ccc([C@H]2ON=C(c3ccc(C4=NO[C@@H](c5ccc(OC)cc5)O4)cc3)O2)cc1 ZINC000048998885 563135105 /nfs/dbraw/zinc/13/51/05/563135105.db2.gz RSJUVIQBXCXTMO-PSWAGMNNSA-N 0 0 432.432 4.518 1 0 IJAFRN COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3nn(CCc4ccccc4)cc32)cc1 ZINC000049087959 563137966 /nfs/dbraw/zinc/13/79/66/563137966.db2.gz CKKXZLPWXCLBDA-UHFFFAOYSA-N 0 0 449.514 4.997 1 0 IJAFRN O=C1NN(c2nc(-c3ccccc3)cs2)C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12 ZINC000049125057 563138852 /nfs/dbraw/zinc/13/88/52/563138852.db2.gz WLTLEJKKHQFWSX-ZQHBMWIYSA-N 0 0 449.535 4.711 1 0 IJAFRN COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3nn(Cc4ccccc4)cc32)cc1 ZINC000049792466 563139891 /nfs/dbraw/zinc/13/98/91/563139891.db2.gz HFGJPIOXWBEPKI-UHFFFAOYSA-N 0 0 435.487 4.803 1 0 IJAFRN CCc1nc2c(OCc3cccc(OC)c3)cccn2c1N(C)C(=O)c1ccc(OC)cc1 ZINC000061896043 563147242 /nfs/dbraw/zinc/14/72/42/563147242.db2.gz LSXAHVAEBFRTGL-UHFFFAOYSA-N 0 0 445.519 4.770 3 0 IJAFRN COc1ccc(CN2CC[C@@]2(C)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc12 ZINC000061898045 563147604 /nfs/dbraw/zinc/14/76/04/563147604.db2.gz XCFLDOOMAKUPIK-MHZLTWQESA-N 0 0 427.548 4.653 3 0 IJAFRN COc1ccc(NC(=O)[C@H]2Cc3c(nccc3-c3ccccc3Oc3ccccc3)O2)cn1 ZINC000061904471 563148119 /nfs/dbraw/zinc/14/81/19/563148119.db2.gz MHEDQTSFARXPKE-HSZRJFAPSA-N 0 0 439.471 4.887 3 0 IJAFRN COCCNc1nc2cc(-c3ccccc3)sc2c(NCc2ccc(NC(C)=O)cc2)n1 ZINC000061926587 563149960 /nfs/dbraw/zinc/14/99/60/563149960.db2.gz FKVMNTWQPKEOQW-UHFFFAOYSA-N 0 0 447.564 4.987 3 0 IJAFRN COc1ccc(-c2cnc3c(NC(C)=O)cc(-c4cc(F)ccc4OC)cn23)cc1OC ZINC000061929020 563150442 /nfs/dbraw/zinc/15/04/42/563150442.db2.gz YJZQESKOKSOFQC-UHFFFAOYSA-N 0 0 435.455 4.792 3 0 IJAFRN Cc1ncccc1C(=O)N1CCC[C@@H](c2cc(C(=O)Nc3ccc(C(C)(C)C)cc3)no2)C1 ZINC000061930727 563150633 /nfs/dbraw/zinc/15/06/33/563150633.db2.gz HKBUOVAMJROSPD-GOSISDBHSA-N 0 0 446.551 4.948 3 0 IJAFRN O=C([O-])C1CC[NH+]([C@H]2CC[C@@]3(C2)c2ccccc2Oc2ccc(Cl)cc2C3=O)CC1 ZINC000064390546 563152806 /nfs/dbraw/zinc/15/28/06/563152806.db2.gz OSWDQWCAAIWPDM-BXKMTCNYSA-N 0 0 425.912 4.916 1 0 IJAFRN Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(-c4cccs4)s3)CC2)nc1 ZINC000064548757 563155522 /nfs/dbraw/zinc/15/55/22/563155522.db2.gz ZJNMJFSCDVMFJE-UHFFFAOYSA-N 0 0 429.586 4.914 1 0 IJAFRN CCOC(=O)C1=C(N)Oc2cc(N(CC)CC)ccc2[C@@H]1c1ccc(Br)cc1 ZINC000066102198 563158454 /nfs/dbraw/zinc/15/84/54/563158454.db2.gz PVBPBIVINMGKQI-IBGZPJMESA-N 0 0 445.357 4.553 1 0 IJAFRN Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccnc2)cc1 ZINC000066112356 563158987 /nfs/dbraw/zinc/15/89/87/563158987.db2.gz UBCSCPAWALENRY-UHFFFAOYSA-N 0 0 438.354 4.838 1 0 IJAFRN O=C1c2ccccc2[C@](O)(c2ccc(Cl)cc2)N1Cc1cccc(Br)c1 ZINC000066124459 563159448 /nfs/dbraw/zinc/15/94/48/563159448.db2.gz XXDWIKWXHIEZMQ-OAQYLSRUSA-N 0 0 428.713 4.952 1 0 IJAFRN O=C1c2ccccc2[C@@](O)(c2ccc(Cl)cc2)N1Cc1cccc(Br)c1 ZINC000066124458 563159458 /nfs/dbraw/zinc/15/94/58/563159458.db2.gz XXDWIKWXHIEZMQ-NRFANRHFSA-N 0 0 428.713 4.952 1 0 IJAFRN COc1cc(C(=O)N2c3ccccc3[S@](=O)c3ccc(Cl)cc32)cc(OC)c1OC ZINC000072110053 563163355 /nfs/dbraw/zinc/16/33/55/563163355.db2.gz XRVNNJFZUAVRDZ-SSEXGKCCSA-N 0 0 443.908 4.824 1 0 IJAFRN COc1cc2ncnc(N3CCC[C@@H](c4ccccc4)C3)c2cc1OCc1ccncc1 ZINC000072113199 563163548 /nfs/dbraw/zinc/16/35/48/563163548.db2.gz OLIOKUJREAEWGP-OAQYLSRUSA-N 0 0 426.520 4.996 1 0 IJAFRN CCOC(=O)C[C@H]1c2cc(-c3cc(OC)cc(OC)c3)ccc2OC(C)=C1C(=O)OCC ZINC000072113861 563163673 /nfs/dbraw/zinc/16/36/73/563163673.db2.gz NTMDRQXIZIKHIA-NRFANRHFSA-N 0 0 440.492 4.637 1 0 IJAFRN CC(C)c1ccc(S(=O)(=O)N[C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)cc1 ZINC000072185326 563168072 /nfs/dbraw/zinc/16/80/72/563168072.db2.gz GHHDSZGLPDWTBK-HXUWFJFHSA-N 0 0 435.471 4.687 1 0 IJAFRN O=C1CCCN1CCCNc1cc(-c2ccccc2)nc2cc(-c3cccc(F)c3)nn21 ZINC000072186274 563168188 /nfs/dbraw/zinc/16/81/88/563168188.db2.gz QKVPACWEOVKDGN-UHFFFAOYSA-N 0 0 429.499 4.627 1 0 IJAFRN CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)OC[C@@H](O)CO)c1 ZINC000073168848 563169774 /nfs/dbraw/zinc/16/97/74/563169774.db2.gz WLFGLGDDDYUWMO-QHCPKHFHSA-N 0 0 438.605 4.911 1 0 IJAFRN Nc1scc(CN2CCN(Cc3ccc(F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1 ZINC000073220778 563170523 /nfs/dbraw/zinc/17/05/23/563170523.db2.gz DZGCVGMLWHAEKM-UHFFFAOYSA-N 0 0 443.975 4.672 1 0 IJAFRN O=C([O-])C1C[NH+](Cc2cc(-c3noc(-c4ccc(OCc5ccccc5)cc4)n3)cs2)C1 ZINC000073258522 563171530 /nfs/dbraw/zinc/17/15/30/563171530.db2.gz XSVCVRMNJKLDBH-UHFFFAOYSA-N 0 0 447.516 4.561 1 0 IJAFRN CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(-c5cccnc5)cc4)ncc3c2)ccn1 ZINC000073292713 563171895 /nfs/dbraw/zinc/17/18/95/563171895.db2.gz GKKSHWWDZSJINW-UHFFFAOYSA-N 0 0 448.486 4.982 1 0 IJAFRN CC(C)CN(c1ccc([C@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl ZINC000084723458 563177981 /nfs/dbraw/zinc/17/79/81/563177981.db2.gz GAHMHZXCJGOAMF-SFHVURJKSA-N 0 0 435.895 4.961 1 0 IJAFRN O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCC(F)(F)C2)c1ccccc1Cl ZINC000095562665 563182767 /nfs/dbraw/zinc/18/27/67/563182767.db2.gz NUORWOXMGSJBRH-UHFFFAOYSA-N 0 0 446.853 4.869 1 0 IJAFRN Cc1ccc(NC(=O)CSc2nncnc2-c2ccccc2Cl)c(Br)c1 ZINC000095563877 563182993 /nfs/dbraw/zinc/18/29/93/563182993.db2.gz SLUYTXOFGDKBQV-UHFFFAOYSA-N 0 0 449.761 4.994 1 0 IJAFRN CCCCCNC(=O)[C@@H](c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21 ZINC000095566456 563183485 /nfs/dbraw/zinc/18/34/85/563183485.db2.gz LJYHCNLGGYSLIW-HSZRJFAPSA-N 0 0 433.483 4.691 3 0 IJAFRN O=C(NCc1ccccc1)[C@@H](c1ccccc1)n1c(=O)c(-c2ccco2)nc2ccccc21 ZINC000095567166 563183663 /nfs/dbraw/zinc/18/36/63/563183663.db2.gz UNGGSKKLRRXJRQ-RUZDIDTESA-N 0 0 435.483 4.562 3 0 IJAFRN CC(C)[C@@H](NC(=O)CCc1ccccc1F)C(=O)N1CCC(c2ccc(Cl)cc2)CC1 ZINC000095574419 563185337 /nfs/dbraw/zinc/18/53/37/563185337.db2.gz YWJJKEPBYDLZKV-XMMPIXPASA-N 0 0 444.978 4.959 1 0 IJAFRN Cc1cc(OCc2cnnn2/C=C/c2ccccc2)c(C)c2c1CC[C@@H]1[C@H]2OC(=O)[C@H]1C ZINC000095595649 563191369 /nfs/dbraw/zinc/19/13/69/563191369.db2.gz VMFOPAUXTXNXDC-UNGKZGOGSA-N 0 0 429.520 4.898 1 0 IJAFRN CC(C)n1cc(-c2ccc(CN3c4ccccc4[C@](O)(C(F)(F)F)C3=O)c(F)c2)cn1 ZINC000095597932 563191967 /nfs/dbraw/zinc/19/19/67/563191967.db2.gz UIYSHYLVGOZGES-OAQYLSRUSA-N 0 0 433.405 4.567 1 0 IJAFRN CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)[C@@H]1CCCO1)c1ccc(C(C)(C)C)cc1 ZINC000095598173 563192072 /nfs/dbraw/zinc/19/20/72/563192072.db2.gz RPCLJHSMJZUTQO-FCHUYYIVSA-N 0 0 437.584 4.547 1 0 IJAFRN CSCC[C@@H](C(=O)NC(C)(C)C)n1c2ccccc2nc1-c1ccc2c(c1)OCO2 ZINC000095602689 563193283 /nfs/dbraw/zinc/19/32/83/563193283.db2.gz AHQFVBHMQVBYJH-SFHVURJKSA-N 0 0 425.554 4.641 3 0 IJAFRN CCCC[C@@H]1OC(=O)c2cc(NC(=O)c3ccc(OCCCCO[N+](=O)[O-])cc3)ccc21 ZINC000095604179 563193651 /nfs/dbraw/zinc/19/36/51/563193651.db2.gz KHYOIWLYVUHOQP-NRFANRHFSA-N 0 0 442.468 4.708 1 0 IJAFRN Cc1nnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)c2ccccc12 ZINC000096173195 563195890 /nfs/dbraw/zinc/19/58/90/563195890.db2.gz LHBMNHBCDMSAEI-UHFFFAOYSA-N 0 0 439.563 4.829 1 0 IJAFRN CN(CCCCc1ccccc1)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1 ZINC000096258192 563196520 /nfs/dbraw/zinc/19/65/20/563196520.db2.gz SGPVVHIANGEMSB-UHFFFAOYSA-N 0 0 425.536 4.854 1 0 IJAFRN CC(C)(C)[C@H](NC(=O)c1cc(Cl)ccc1O)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000096932390 563198786 /nfs/dbraw/zinc/19/87/86/563198786.db2.gz BLSAEMJLBUGXBF-MRXNPFEDSA-N 0 0 428.838 4.848 1 0 IJAFRN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1O ZINC000096932398 563198788 /nfs/dbraw/zinc/19/87/88/563198788.db2.gz QBKIWIGIOXZEFM-IBGZPJMESA-N 0 0 429.303 4.679 1 0 IJAFRN O=C(N[C@H](Cc1ccccc1)C(=O)Nc1cccc(Cl)c1)c1cc(Cl)ccc1O ZINC000096932409 563198922 /nfs/dbraw/zinc/19/89/22/563198922.db2.gz OELLOODSYMMOQI-LJQANCHMSA-N 0 0 429.303 4.679 1 0 IJAFRN CCSc1nc(-c2cc(OC)c(OC)c(OC)c2)c(-c2cccc(OC)c2OC)[nH]1 ZINC000096942031 563200386 /nfs/dbraw/zinc/20/03/86/563200386.db2.gz BLEKNZZVEVOUET-UHFFFAOYSA-N 0 0 430.526 4.899 1 0 IJAFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@@](C)(O)CC[C@@H]2C1(C)C ZINC000100775755 571821070 /nfs/dbraw/zinc/82/10/70/571821070.db2.gz RIPKCRCUFJSKKD-QITSPOGCSA-N 0 0 442.552 4.707 1 0 endogenous,in-man IJAFRN C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000118936751 571844446 /nfs/dbraw/zinc/84/44/46/571844446.db2.gz NTIXPPFPXLYJCT-ACBHKDAHSA-N 0 0 436.677 4.525 1 0 endogenous,in-man IJAFRN C[C@@H](C(=O)CC[C@H](C)CO)[C@@H]1C(=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000256416885 571858037 /nfs/dbraw/zinc/85/80/37/571858037.db2.gz GDKGOXUWEBGZBY-IVPMUTKUSA-N 0 0 430.629 4.719 1 0 endogenous,in-man IJAFRN CCCCC[C@H](C[C@H](CCc1ccc(O)c(OC)c1)OC(=O)CCCOC)OC(C)=O ZINC000085596894 291389490 /nfs/dbraw/zinc/38/94/90/291389490.db2.gz SASKAGPMIYISCZ-RTWAWAEBSA-N 0 0 438.561 4.574 1 0 biogenic,in-vitro IJAFRN C[C@H](CO)CCC(=O)[C@@H](C)[C@@H]1C(=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000256416893 574422364 /nfs/dbraw/zinc/42/23/64/574422364.db2.gz GDKGOXUWEBGZBY-ZIHJTBKKSA-N 0 0 430.629 4.719 1 0 endogenous,in-man IJAFRN O=c1oc(Nc2ccccc2I)nc2cc(C(F)(F)F)ccc12 ZINC000001485518 562922152 /nfs/dbraw/zinc/92/21/52/562922152.db2.gz PBKSJCYTPFAFGU-UHFFFAOYSA-N 0 0 432.139 4.555 1 0 IJAFRN COC(=O)c1c(C(=O)OC)c(-c2ccccc2)n(-c2ccccc2)c(=O)c1-c1ccccc1 ZINC000001619619 562923181 /nfs/dbraw/zinc/92/31/81/562923181.db2.gz ZGAUAHFFLCGERF-UHFFFAOYSA-N 0 0 439.467 4.745 1 0 IJAFRN Cc1ccc(S[C@@H](C)[C@@](O)(CF)CN(Cc2ccccc2)C(=O)C(F)(F)F)cc1 ZINC000001658738 562924150 /nfs/dbraw/zinc/92/41/50/562924150.db2.gz FEPXLINFDLCAMN-OXJNMPFZSA-N 0 0 429.479 4.767 1 0 IJAFRN Cn1c(C(=O)N2CCC[C@@H](C(=O)NCCCSC3CCCCC3)C2)cc2sccc21 ZINC000003959076 562940068 /nfs/dbraw/zinc/94/00/68/562940068.db2.gz YAQLJXYAOXJXGI-QGZVFWFLSA-N 0 0 447.670 4.664 3 0 IJAFRN CC[C@@H]1CCCCN1C(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000004799947 562943625 /nfs/dbraw/zinc/94/36/25/562943625.db2.gz JIKLNGYWLDDBOL-HFRGRHLUSA-N 0 0 436.552 4.589 1 0 IJAFRN O=C(Nc1ccc(Cl)c(COc2cccnc2)c1)c1cc(F)cc(N2CCOCC2)c1 ZINC000012365511 562981817 /nfs/dbraw/zinc/98/18/17/562981817.db2.gz WDYHPKURZUGMIN-UHFFFAOYSA-N 0 0 441.890 4.542 1 0 IJAFRN O=C(Nc1ccccc1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1 ZINC000012482445 562982493 /nfs/dbraw/zinc/98/24/93/562982493.db2.gz AJYKLACDXRYGQD-UTKZUKDTSA-N 0 0 435.442 4.847 3 0 IJAFRN COc1cc(/C=C/c2ccc3ccccc3n2)cc(Br)c1OCC(=O)N(C)C ZINC000012534701 562982668 /nfs/dbraw/zinc/98/26/68/562982668.db2.gz CVFXFFLRZALKQQ-CSKARUKUSA-N 0 0 441.325 4.643 1 0 IJAFRN COc1ccc(-c2scc3[nH]c([S@](=O)Cc4ncc(C)c(OC)c4C)nc32)cc1 ZINC000013448906 562987100 /nfs/dbraw/zinc/98/71/00/562987100.db2.gz FKGWLMFXZDTKAN-LJAQVGFWSA-N 0 0 427.551 4.628 1 0 IJAFRN CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)NCCC(c1ccccc1)c1ccccc1 ZINC000013475356 562988854 /nfs/dbraw/zinc/98/88/54/562988854.db2.gz BSZHHQAWHNWNHZ-DEOSSOPVSA-N 0 0 448.607 4.711 1 0 IJAFRN NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(Br)cc2)cc1 ZINC000013477349 562989092 /nfs/dbraw/zinc/98/90/92/562989092.db2.gz OZKGCBBELCSUAA-UHFFFAOYSA-N 0 0 427.323 4.912 1 0 IJAFRN O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3ccc(F)cc32)CC1 ZINC000013538337 562992628 /nfs/dbraw/zinc/99/26/28/562992628.db2.gz QSDJSMXNMTWOCH-UHFFFAOYSA-N 0 0 443.482 4.915 1 0 IJAFRN CCC[C@H](COC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1Cl ZINC000013582796 562994894 /nfs/dbraw/zinc/99/48/94/562994894.db2.gz WUGHUPVRXDBFKH-CQSZACIVSA-N 0 0 425.360 4.921 1 0 IJAFRN CCOCCn1cc(C2CC[NH+](Cc3cccc(OCC(=O)[O-])c3)CC2)c2ccccc21 ZINC000013586276 562995250 /nfs/dbraw/zinc/99/52/50/562995250.db2.gz JZRHKTJJMJCAGM-UHFFFAOYSA-N 0 0 436.552 4.521 1 0 IJAFRN COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc32)c2ccccc12 ZINC000013742583 563003412 /nfs/dbraw/zinc/00/34/12/563003412.db2.gz DGDLOOOSQHMUGT-UHFFFAOYSA-N 0 0 428.532 4.675 1 0 IJAFRN CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)NC3CCCCC3)c2)CC1 ZINC000013779653 563006253 /nfs/dbraw/zinc/00/62/53/563006253.db2.gz QFEOODXDJUNLCP-UHFFFAOYSA-N 0 0 435.612 4.859 1 0 IJAFRN O=C([C@H]1[C@H](c2ccccc2)C(c2cccc(Cl)c2)=NN1c1ccccc1)N1CCOC1=O ZINC000013813529 563009034 /nfs/dbraw/zinc/00/90/34/563009034.db2.gz NKSHKCKWVAZTJV-FYYLOGMGSA-N 0 0 445.906 4.696 3 0 aggregator IJAFRN O=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c(Cl)c1)N(CCO)CCO ZINC000013814801 563009189 /nfs/dbraw/zinc/00/91/89/563009189.db2.gz XZXXUNSFXFQLLU-QHHAFSJGSA-N 0 0 446.783 4.624 1 0 IJAFRN CCCc1nc(C)cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)OC ZINC000013826890 563010592 /nfs/dbraw/zinc/01/05/92/563010592.db2.gz QYIWQDZBBVGRJX-UHFFFAOYSA-N 0 0 443.507 4.555 1 0 IJAFRN COC(=O)CC/C=C\CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C[C@](C)(O)CCC1CCCCC1 ZINC000025966249 563027713 /nfs/dbraw/zinc/02/77/13/563027713.db2.gz VQSHWQPCRVSPCR-BLMGWOGMSA-N 0 0 434.617 4.900 1 0 IJAFRN CCCCOc1ccc(S(=O)(=O)N(CCCCc2ccccc2)Cc2c[nH]cn2)cc1 ZINC000026274758 563030554 /nfs/dbraw/zinc/03/05/54/563030554.db2.gz LBYCZWXXPMDCMI-UHFFFAOYSA-N 0 0 441.597 4.802 1 0 IJAFRN O=c1ccc(-c2ccccc2)nn1CCCCNC(=S)Nc1cccc2ccccc21 ZINC000027215198 563041153 /nfs/dbraw/zinc/04/11/53/563041153.db2.gz KFCRSRHBZOHABI-UHFFFAOYSA-N 0 0 428.561 4.830 1 0 IJAFRN CS(=O)(=O)c1ccc(-c2sc3nc(C(F)(F)F)nn3c2-c2cccc(F)c2)cc1 ZINC000027709509 563045563 /nfs/dbraw/zinc/04/55/63/563045563.db2.gz URVFTJFHMOWIBI-UHFFFAOYSA-N 0 0 441.431 4.686 1 0 IJAFRN CCc1nc2n(c1C(=O)N(CC1CC1)CC(F)(F)F)CCN2c1c(C)cc(C)cc1C ZINC000028119150 563051025 /nfs/dbraw/zinc/05/10/25/563051025.db2.gz SRAFZFCZXHFJIO-UHFFFAOYSA-N 0 0 434.506 4.937 1 0 IJAFRN O=C(Nc1ccc2nccnc2c1Br)c1ccc(C(=O)c2ccccc2)cc1 ZINC000028568283 563058551 /nfs/dbraw/zinc/05/85/51/563058551.db2.gz RCIRXMZFSPJHOX-UHFFFAOYSA-N 0 0 432.277 4.876 1 0 IJAFRN Fc1ccc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCCO4)o2)cc1F ZINC000028569566 563058937 /nfs/dbraw/zinc/05/89/37/563058937.db2.gz VUPHBSBQESCJKC-UHFFFAOYSA-N 0 0 437.406 4.537 1 0 IJAFRN CCC(=O)N(c1ccccc1)C1CCN(C(=O)CCc2ccc(OC)c(Cl)c2)CC1 ZINC000028703177 563061578 /nfs/dbraw/zinc/06/15/78/563061578.db2.gz MDMFCHIVVINCMF-UHFFFAOYSA-N 0 0 428.960 4.715 1 0 IJAFRN CCN1CCC[C@H](n2cc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)c3cccnc32)C1 ZINC000028862409 563066836 /nfs/dbraw/zinc/06/68/36/563066836.db2.gz OICGVXLPTHENOI-INIZCTEOSA-N 0 0 438.380 4.833 1 0 IJAFRN COC(=O)c1ccc2c(c1)nc(Cn1c3ccccc3n(C(C)C)c1=O)n2CCC(C)C ZINC000028952197 563069793 /nfs/dbraw/zinc/06/97/93/563069793.db2.gz PDYFJHUIKOKZPK-UHFFFAOYSA-N 0 0 434.540 4.615 1 0 IJAFRN COC(=O)N/C=C/CC[C@@H](C)c1cc(O)c(C(=O)NC/C=C(\C)CCC=C(C)C)c(=O)o1 ZINC000028952584 563069875 /nfs/dbraw/zinc/06/98/75/563069875.db2.gz ANZRWERSHDYRCR-YLYBGLGESA-N 0 0 446.544 4.521 1 0 IJAFRN O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cc1)c1ccc(-n2ccccc2=O)cc1 ZINC000029046953 563072594 /nfs/dbraw/zinc/07/25/94/563072594.db2.gz SKRZXXNVXDYSIK-UHFFFAOYSA-N 0 0 443.890 4.996 1 0 IJAFRN CCc1cc(-c2ccc(C(=O)CC(C)(C)C(=O)NCCc3cccnc3)cc2)ccc1O ZINC000029123264 563073897 /nfs/dbraw/zinc/07/38/97/563073897.db2.gz BHNXUBOAGIKXEN-UHFFFAOYSA-N 0 0 430.548 4.975 1 0 IJAFRN CS(=O)(=O)c1ccc(-c2nc(SCc3cccs3)cc(C(F)(F)F)n2)cc1 ZINC000029132825 563075814 /nfs/dbraw/zinc/07/58/14/563075814.db2.gz SAHDFXJZEQLAHV-UHFFFAOYSA-N 0 0 430.498 4.920 1 0 IJAFRN O=S(=O)(c1ccccc1)n1ccc([C@@H](c2ccc(Cl)cc2Cl)n2ccnc2)c1 ZINC000029562689 563082372 /nfs/dbraw/zinc/08/23/72/563082372.db2.gz NNXINYCSCJUTLO-FQEVSTJZSA-N 0 0 432.332 4.866 1 0 IJAFRN COc1ccc(/C=C2\c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1OC ZINC000031862189 563083622 /nfs/dbraw/zinc/08/36/22/563083622.db2.gz GMKYVBRSWLJBBE-HYARGMPZSA-N 0 0 445.515 4.918 1 0 IJAFRN CN1C(=O)C=C[C@@]2(C)[C@H]1CC[C@H]1[C@@H]3C/C(=C\c4cc(F)cc(F)c4)[C@H](O)[C@@]3(C)CC[C@@H]12 ZINC000034271140 563085926 /nfs/dbraw/zinc/08/59/26/563085926.db2.gz OGKTZPPCIHRDMM-NTSMHBIDSA-N 0 0 427.535 4.958 1 0 IJAFRN COc1ccccc1-n1c(=O)c2ccccc2nc1[C@@H](C)N(C)C(=O)Nc1ccccc1F ZINC000035072439 563089170 /nfs/dbraw/zinc/08/91/70/563089170.db2.gz VWDQONXSWSXZKC-MRXNPFEDSA-N 0 0 446.482 4.758 1 0 IJAFRN Cc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1[C@H]1[C@@H](C2)C1(C)C ZINC000035827358 563089987 /nfs/dbraw/zinc/08/99/87/563089987.db2.gz SFKPJILZOMUVFB-LRXVAGHRSA-N 0 0 428.594 4.517 1 0 IJAFRN Cc1c[nH]c2ncnc(N3CCC(C(=O)Nc4cccc(Oc5ccccc5)c4)CC3)c12 ZINC000035879352 563090233 /nfs/dbraw/zinc/09/02/33/563090233.db2.gz SLUWFPJROQKLET-UHFFFAOYSA-N 0 0 427.508 4.914 1 0 IJAFRN CCC[C@@H]1N(C)c2ccccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000036222150 563092239 /nfs/dbraw/zinc/09/22/39/563092239.db2.gz GTNGNNPKRUCYMV-XMMPIXPASA-N 0 0 438.535 4.752 1 0 IJAFRN CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)cc2)nc1 ZINC000036338756 563093002 /nfs/dbraw/zinc/09/30/02/563093002.db2.gz HCLGXDHCVCVCTP-UHFFFAOYSA-N 0 0 433.411 4.617 1 0 IJAFRN CC(=O)CCCCC[C@H](NC(C)=O)C(=O)NCCc1c2ccccc2[nH]c1-c1ccccc1 ZINC000036338714 563093018 /nfs/dbraw/zinc/09/30/18/563093018.db2.gz UEGWDPZGBSMNFF-VWLOTQADSA-N 0 0 447.579 4.538 1 0 IJAFRN CCOC(=O)CC(=O)Nc1ncnc2c1[C@@H](c1ccccc1)c1c(ccc3ccccc31)O2 ZINC000036379120 563093614 /nfs/dbraw/zinc/09/36/14/563093614.db2.gz FWBDHQIVHNXWEU-QFIPXVFZSA-N 0 0 439.471 4.807 3 0 IJAFRN Cc1c[nH]c2ncnc(N[C@H](C)c3nc4cccc(C)c4c(=O)n3-c3cccc(F)c3)c12 ZINC000038253894 563097221 /nfs/dbraw/zinc/09/72/21/563097221.db2.gz ZWCUNRDFHRJPJI-OAHLLOKOSA-N 0 0 428.471 4.586 1 0 IJAFRN O=C1NCc2c3c4ccccc4n(CCO)c3c3c(c21)-c1ccc(OCC2CC2)cc1CC3 ZINC000040392447 563099920 /nfs/dbraw/zinc/09/99/20/563099920.db2.gz TWAIKDOGVLLCMV-UHFFFAOYSA-N 0 0 438.527 4.585 1 0 IJAFRN COc1ccc(-c2ccnc3c(C(=O)c4cccs4)cnn32)cc1NC(=O)CC(C)C ZINC000040392346 563099970 /nfs/dbraw/zinc/09/99/70/563099970.db2.gz VACUYRWHUHUDPM-UHFFFAOYSA-N 0 0 434.521 4.682 1 0 IJAFRN COc1cccc(CCc2ccccc2OCC[NH+]2CCN(c3ccccc3OC)CC2)c1 ZINC000040863969 563108570 /nfs/dbraw/zinc/10/85/70/563108570.db2.gz XSDFRRJDAYISQR-UHFFFAOYSA-N 0 0 446.591 4.690 1 0 in-vitro IJAFRN C[C@@H](CC(=O)OC[C@]1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1)CC(C)(C)C ZINC000040874374 563109282 /nfs/dbraw/zinc/10/92/82/563109282.db2.gz XQXQQBOUXDFWOM-XHDPTINRSA-N 0 0 442.474 4.772 1 0 IJAFRN CCc1c(Cc2ccccc2Br)nc(SCc2ccc(OC)cc2)[nH]c1=O ZINC000040897452 563110684 /nfs/dbraw/zinc/11/06/84/563110684.db2.gz BBBITLBRIOUZQN-UHFFFAOYSA-N 0 0 445.382 4.987 1 0 IJAFRN Cc1ncsc1C(=O)N(Cc1c[n+]([O-])cc2c(F)cccc12)c1cccc(Cl)c1 ZINC000040950113 563113774 /nfs/dbraw/zinc/11/37/74/563113774.db2.gz QCWKLZHMHUIADI-UHFFFAOYSA-N 0 0 427.888 4.878 1 0 IJAFRN Cc1cc(C(=O)Nc2ccc(CO)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C ZINC000040954953 563114557 /nfs/dbraw/zinc/11/45/57/563114557.db2.gz OKKQLAKSDOFDHZ-UHFFFAOYSA-N 0 0 427.932 4.673 1 0 IJAFRN O=c1c2c(ccnc2C(F)(F)F)nc(-c2ccccc2O)n1CCc1ccccc1F ZINC000043074186 563118154 /nfs/dbraw/zinc/11/81/54/563118154.db2.gz UXVNEVFBPDJYJO-UHFFFAOYSA-N 0 0 429.373 4.565 1 0 IJAFRN CCCc1cc(=O)oc2cc(-c3ccc(NS(C)(=O)=O)cc3)c3c(c12)OC(C)(C)C=C3 ZINC000043122247 563119000 /nfs/dbraw/zinc/11/90/00/563119000.db2.gz ZVWJRUQJVYTMRA-UHFFFAOYSA-N 0 0 439.533 4.968 1 0 IJAFRN CC(C)Oc1ccc(-c2nc(-c3cccc4c3C[N@H+](CCC(=O)[O-])C4)no2)cc1Cl ZINC000043206616 563119650 /nfs/dbraw/zinc/11/96/50/563119650.db2.gz OHZHEQVHDAJUDZ-UHFFFAOYSA-N 0 0 427.888 4.635 1 0 IJAFRN CCC(CC)[C@@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1-c1ccc(O)cc1 ZINC000045283694 563127954 /nfs/dbraw/zinc/12/79/54/563127954.db2.gz 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CCCCNC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(Br)cc1 ZINC000045498716 563134702 /nfs/dbraw/zinc/13/47/02/563134702.db2.gz GXBKFDSPOYVHTA-OAQYLSRUSA-N 0 0 447.373 4.924 1 0 IJAFRN C[C@H]1CN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1 ZINC000049032774 563135837 /nfs/dbraw/zinc/13/58/37/563135837.db2.gz KFUNLUIORXHBPH-SFHVURJKSA-N 0 0 441.506 4.961 1 0 IJAFRN COc1cc(-c2nc3ccccc3c(Nc3ccc4c(c3)NCN4)n2)cc(OC)c1OC ZINC000058591043 563145518 /nfs/dbraw/zinc/14/55/18/563145518.db2.gz STYIHNGMUWTAHL-UHFFFAOYSA-N 0 0 429.480 4.861 1 0 IJAFRN O=C(NCCC(F)(F)F)[C@@H]1Cc2c(nccc2-c2ccccc2Oc2ccccc2)O1 ZINC000061902897 563147854 /nfs/dbraw/zinc/14/78/54/563147854.db2.gz KMOCZSULNVPEOP-FQEVSTJZSA-N 0 0 428.410 4.913 3 0 IJAFRN O=C(NCCC(F)(F)F)[C@H]1Cc2c(nccc2-c2ccccc2Oc2ccccc2)O1 ZINC000061902896 563147857 /nfs/dbraw/zinc/14/78/57/563147857.db2.gz KMOCZSULNVPEOP-HXUWFJFHSA-N 0 0 428.410 4.913 3 0 IJAFRN CC(=O)Nc1ccc(-c2ccnc3c2C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)O3)cc1 ZINC000061903812 563148001 /nfs/dbraw/zinc/14/80/01/563148001.db2.gz VFSJJNSXOOZGNG-FQEVSTJZSA-N 0 0 441.409 4.668 3 0 IJAFRN CN(C)Cc1ncccc1Oc1nc2cc(-c3cccc(Cl)c3)sc2c(=O)n1C ZINC000061905399 563148303 /nfs/dbraw/zinc/14/83/03/563148303.db2.gz YEQFSFUGGNLJQQ-UHFFFAOYSA-N 0 0 426.929 4.564 3 0 IJAFRN O=C(C1CCCCC1)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1 ZINC000061923118 563149472 /nfs/dbraw/zinc/14/94/72/563149472.db2.gz SVYKXKYTDDKNKY-DSITVLBTSA-N 0 0 448.542 4.540 3 0 IJAFRN COc1cccc(CC(=O)Nc2ccc3c(c2)c(=O)n(C)n3-c2ccc(C(C)(C)C)cc2)c1 ZINC000061927250 563150122 /nfs/dbraw/zinc/15/01/22/563150122.db2.gz HGTGQIKAAQMYIY-UHFFFAOYSA-N 0 0 443.547 4.817 3 0 IJAFRN Cc1ncccc1C(=O)N1CCC[C@H](c2cc(C(=O)Nc3ccc(C(C)(C)C)cc3)no2)C1 ZINC000061930726 563150663 /nfs/dbraw/zinc/15/06/63/563150663.db2.gz HKBUOVAMJROSPD-SFHVURJKSA-N 0 0 446.551 4.948 3 0 IJAFRN Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@@H](C)[C@H]2CC(=O)c2ccccc2)cc1 ZINC000061958996 563152014 /nfs/dbraw/zinc/15/20/14/563152014.db2.gz SNOAMEVYSAFJAC-KWHFWUMXSA-N 0 0 437.605 4.939 3 0 IJAFRN Cc1cc(C)cc(NC(=O)Nc2ccc(NC(=O)c3csc4ncnc(N)c34)cc2)c1 ZINC000063298226 563152265 /nfs/dbraw/zinc/15/22/65/563152265.db2.gz IAKGNUWZPSPEKU-UHFFFAOYSA-N 0 0 432.509 4.787 1 0 IJAFRN Cc1ccc(CNCC2(F)CCN(C(=O)C34CC5C[C@@](C)(C3)C[C@](C)(C5)C4)CC2)nc1 ZINC000064548640 563155512 /nfs/dbraw/zinc/15/55/12/563155512.db2.gz PCIHQJPKRHDBHB-CDRNTZKQSA-N 0 0 427.608 4.807 1 0 IJAFRN O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1cccnc1)C[C@@H]2C(F)(F)F ZINC000064559261 563155967 /nfs/dbraw/zinc/15/59/67/563155967.db2.gz VBKRXAWTMUAUFL-RJDNYWAMSA-N 0 0 445.489 4.637 1 0 IJAFRN O=C([O-])C1C[NH+](Cc2ccc(-c3nc4ncc(Cc5ccccc5)cc4s3)c(F)c2)C1 ZINC000066066283 563157108 /nfs/dbraw/zinc/15/71/08/563157108.db2.gz PEGAKMVCMGOLBB-UHFFFAOYSA-N 0 0 433.508 4.605 1 0 IJAFRN CC(C)Cc1ccc(C2=NN(C3N=NC(=S)N3c3ccc(Cl)cc3)C(=O)CC2)cc1 ZINC000066104397 563158638 /nfs/dbraw/zinc/15/86/38/563158638.db2.gz WPMPFJYRCVTWQT-UHFFFAOYSA-N 0 0 439.972 4.939 1 0 IJAFRN CC[C@H](C)C(=O)C(=O)N1CCCC[C@@H]1C(=O)O[C@@H](CCc1ccccc1)c1ccccc1 ZINC000066104817 563158755 /nfs/dbraw/zinc/15/87/55/563158755.db2.gz IAJGGCXCYVPYCQ-ZTCOLXNVSA-N 0 0 435.564 4.900 1 0 IJAFRN CCOc1ccc(Oc2cccc(C=C3CCN(C(=O)Nc4cccnn4)CC3)c2)nc1 ZINC000066112312 563159030 /nfs/dbraw/zinc/15/90/30/563159030.db2.gz UIUIPMAMSSEHND-UHFFFAOYSA-N 0 0 431.496 4.774 1 0 IJAFRN COc1ccc([C@H]2C(=O)N(c3cc(OC)c(OC)c(OC)c3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000066259797 563160598 /nfs/dbraw/zinc/16/05/98/563160598.db2.gz ZSYCHLZMUNRADI-DNQXCXABSA-N 0 0 449.503 4.601 1 0 IJAFRN O=C(c1cccs1)[C@H]1[C@H](c2ccc(F)cc2)[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12 ZINC000066262062 563160778 /nfs/dbraw/zinc/16/07/78/563160778.db2.gz PAOSFSJYLIWVMJ-DYZUWXGSSA-N 0 0 432.520 4.796 1 0 IJAFRN O=C(NCc1ccccc1)c1cccc([C@](O)(c2ccc(Cl)cc2)c2cccnc2)c1 ZINC000072104503 563162918 /nfs/dbraw/zinc/16/29/18/563162918.db2.gz SLKLBTNSQAAKHF-AREMUKBSSA-N 0 0 428.919 4.949 1 0 IJAFRN CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(F)cc3Cl)sc1-2 ZINC000072173521 563165189 /nfs/dbraw/zinc/16/51/89/563165189.db2.gz AOLHYWDPJBHYLW-UHFFFAOYSA-N 0 0 444.915 4.779 1 0 IJAFRN Cc1onc(-c2c(Cl)cccc2Cl)c1CC(=O)NCc1ccc(OC(C)C)nc1 ZINC000072173253 563165238 /nfs/dbraw/zinc/16/52/38/563165238.db2.gz OTVBTSKBMHVGBT-UHFFFAOYSA-N 0 0 434.323 4.998 1 0 IJAFRN O=S(=O)(c1cccc2cccnc21)N1Cc2ccccc2COC[C@H]1Cc1ccccc1 ZINC000072316529 563168380 /nfs/dbraw/zinc/16/83/80/563168380.db2.gz PXVLWZSQRKDBEM-XMMPIXPASA-N 0 0 444.556 4.567 1 0 IJAFRN O=C(O[C@@H]1CCCC[C@@H]1n1cc(CN2CCC(c3ccccc3)CC2)nn1)c1ccccc1 ZINC000082151182 563173242 /nfs/dbraw/zinc/17/32/42/563173242.db2.gz HSXSEWKZOOQTOG-IZZNHLLZSA-N 0 0 444.579 4.998 1 0 IJAFRN COc1ccc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCc1cscn1 ZINC000084672086 563175475 /nfs/dbraw/zinc/17/54/75/563175475.db2.gz JPBHIEUPWCNYJD-QHCPKHFHSA-N 0 0 444.560 4.553 1 0 IJAFRN O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)o1 ZINC000095559987 563182092 /nfs/dbraw/zinc/18/20/92/563182092.db2.gz XYCSIEWRCRKHOQ-CXUHLZMHSA-N 0 0 439.254 4.809 1 0 IJAFRN COc1ccc(C2=NN(C(=O)c3ccc4c(c3)OCCO4)[C@H](c3cccc(F)c3)C2)cc1 ZINC000095563211 563182832 /nfs/dbraw/zinc/18/28/32/563182832.db2.gz HGRZGGJMAVVQFH-QFIPXVFZSA-N 0 0 432.451 4.597 1 0 IJAFRN Cc1nn(-c2ncccc2C(F)(F)F)c(C)c1CC(=O)NCc1ccc(F)cc1Cl ZINC000095565553 563183329 /nfs/dbraw/zinc/18/33/29/563183329.db2.gz FOWATKCNPWMPIV-UHFFFAOYSA-N 0 0 440.828 4.554 1 0 IJAFRN O=c1cc2n(-c3ccccc3)nc(-c3ccccc3)nc-2cc1N1CCc2ccccc2C1 ZINC000095571845 563184569 /nfs/dbraw/zinc/18/45/69/563184569.db2.gz QZFVTNCBYLFTJX-UHFFFAOYSA-N 0 0 430.511 4.962 1 0 IJAFRN COc1cccc(OC)c1-c1cnnc(N2CCCC[C@H]2c2nc3ccccc3s2)n1 ZINC000095580982 563187468 /nfs/dbraw/zinc/18/74/68/563187468.db2.gz QSAJEYUTHAEALO-KRWDZBQOSA-N 0 0 433.537 4.897 1 0 IJAFRN Cc1c(Br)cccc1C(=O)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1 ZINC000095588904 563189496 /nfs/dbraw/zinc/18/94/96/563189496.db2.gz QBLRDVXTHLZUBT-INIZCTEOSA-N 0 0 426.314 4.827 1 0 IJAFRN Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC[C@@H]1c1nccn1C ZINC000095592142 563190428 /nfs/dbraw/zinc/19/04/28/563190428.db2.gz MPFLJARLVCMCTE-OAHLLOKOSA-N 0 0 448.354 4.929 1 0 IJAFRN CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)[C@@H]1CCCO1)c1ccc(C(C)(C)C)cc1 ZINC000095598172 563192086 /nfs/dbraw/zinc/19/20/86/563192086.db2.gz RPCLJHSMJZUTQO-VXKWHMMOSA-N 0 0 437.584 4.547 1 0 IJAFRN COc1ccccc1[C@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccoc2)cc1 ZINC000096177226 563196426 /nfs/dbraw/zinc/19/64/26/563196426.db2.gz WERHYZDXUWDKJM-QHCPKHFHSA-N 0 0 443.503 4.698 1 0 IJAFRN CN(C(=O)c1cc(-c2cccnc2)[nH]n1)c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000096911642 563197854 /nfs/dbraw/zinc/19/78/54/563197854.db2.gz FZMHOVFBMKBANK-UHFFFAOYSA-N 0 0 435.487 4.876 1 0 IJAFRN CCCCCc1c2cc(Cl)ccc2[nH]c1C(=O)N[C@@H](CO)Cc1ccc(N(C)C)cc1 ZINC000096933919 563199139 /nfs/dbraw/zinc/19/91/39/563199139.db2.gz UWWRWKAKDGEMGT-LJQANCHMSA-N 0 0 442.003 4.953 1 0 IJAFRN CC(=O)N1N=C(c2ccccc2Br)C[C@H]1c1cc2nc(N)oc2c(Cl)c1 ZINC000096934819 563199374 /nfs/dbraw/zinc/19/93/74/563199374.db2.gz UROKNUHHYBYADL-INIZCTEOSA-N 0 0 433.693 4.524 1 0 IJAFRN COc1ccc(-c2[nH]c3cc(O)ccc3c2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O ZINC000096938036 563199703 /nfs/dbraw/zinc/19/97/03/563199703.db2.gz XODRCLVUYBXYQP-UHFFFAOYSA-N 0 0 449.459 4.512 1 0 IJAFRN CO[C@@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12CN=C(N(C)c1ccccc1)S2 ZINC000096938417 563199856 /nfs/dbraw/zinc/19/98/56/563199856.db2.gz NPMAVUUMJVXNNL-CVDCTZTESA-N 0 0 425.554 4.849 1 0 IJAFRN COc1ccc2cc([C@@H](C)C(=O)N3CCC[C@@H]3C(=O)OCCCc3cccnc3)ccc2c1 ZINC000098082552 563200633 /nfs/dbraw/zinc/20/06/33/563200633.db2.gz SIFGGZSMLIDCCD-KBMIEXCESA-N 0 0 446.547 4.514 1 0 IJAFRN CC(=O)O[C@H]1CC[C@]2(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@@](C)(O)CC[C@@H]2C1(C)C ZINC000100775760 571821089 /nfs/dbraw/zinc/82/10/89/571821089.db2.gz RIPKCRCUFJSKKD-CYAFDCGGSA-N 0 0 442.552 4.707 1 0 endogenous,in-man IJAFRN C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000261497407 571862723 /nfs/dbraw/zinc/86/27/23/571862723.db2.gz NTIXPPFPXLYJCT-UMGOVDIWSA-N 0 0 436.677 4.525 1 0 endogenous,in-man IJAFRN CCOC(=O)C1=C/C(=C\CC(C)C)c2c(cc3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1 ZINC000085595039 291389500 /nfs/dbraw/zinc/38/95/00/291389500.db2.gz CUZGGBCCHHOTCE-MQWQRYLQSA-N 0 0 426.509 4.520 1 0 biogenic,in-vitro IJAFRN CCc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1F ZINC000003024460 132260578 /nfs/dbraw/zinc/26/05/78/132260578.db2.gz HCCRSLXXHUUQNY-UHFFFAOYSA-N 0 0 438.524 4.782 1 0 IJAFRN COc1cccc2cc([C@H](C)N(CCCN3CCOCC3)C(=O)Nc3ccccc3)oc21 ZINC000020730247 524262770 /nfs/dbraw/zinc/26/27/70/524262770.db2.gz ZPINVZYIFKJWAW-IBGZPJMESA-N 0 0 437.540 4.759 3 0 IJAFRN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 ZINC000000876707 562919452 /nfs/dbraw/zinc/91/94/52/562919452.db2.gz GYQHBFWUZXAGAG-QHCPKHFHSA-N 0 0 432.476 4.871 1 0 IJAFRN O=C(CSc1nc(Cc2ccccc2)nc2ccccc21)Nc1ccc2c(c1)OCCO2 ZINC000001342621 562921279 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IJAFRN COc1ccc(-n2c3cssc-3c(NC(=O)c3cc(F)cc(F)c3)c2=O)c(OC)c1 ZINC000003817912 562938680 /nfs/dbraw/zinc/93/86/80/562938680.db2.gz DCKFWTDOICMFOY-UHFFFAOYSA-N 0 0 448.472 4.613 1 0 IJAFRN COc1ccc(CNc2nc(-c3ccc(C(=O)N(C)C)cc3)nc3ccccc32)c(OC)c1 ZINC000004268411 562942932 /nfs/dbraw/zinc/94/29/32/562942932.db2.gz LATAUOIADSTLRG-UHFFFAOYSA-N 0 0 442.519 4.628 1 0 IJAFRN C[C@H](CCc1ccccc1)NC(=O)C1CCN(C(=O)c2sccc2-n2cccc2)CC1 ZINC000006577177 562947459 /nfs/dbraw/zinc/94/74/59/562947459.db2.gz PRFQRDUDVUNYHY-LJQANCHMSA-N 0 0 435.593 4.529 3 0 IJAFRN O=C(N[C@@H]1CCCc2ccccc21)C1CCN(C(=O)c2sccc2-n2cccc2)CC1 ZINC000006577485 562947670 /nfs/dbraw/zinc/94/76/70/562947670.db2.gz YPJGUJIGDCUKPC-OAQYLSRUSA-N 0 0 433.577 4.585 3 0 IJAFRN CCc1cccc(C)c1NC(=O)CCCN1c2ncccc2O[C@H](c2ccccc2)C1=O ZINC000008588991 562951017 /nfs/dbraw/zinc/95/10/17/562951017.db2.gz SMMMIHGILTVSLZ-XMMPIXPASA-N 0 0 429.520 4.838 1 0 IJAFRN O=C(c1ccco1)N1CCCN(Cc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)CC1 ZINC000011935654 562979914 /nfs/dbraw/zinc/97/99/14/562979914.db2.gz LSDPXAYIFVEZKE-UHFFFAOYSA-N 0 0 426.520 4.685 3 0 IJAFRN O=C(NC[C@H]1Cc2cc(F)cc(-c3cnccn3)c2O1)c1cccc(-c2ccccc2F)c1 ZINC000012028052 562980418 /nfs/dbraw/zinc/98/04/18/562980418.db2.gz XCDRQFWAOQFUJO-HXUWFJFHSA-N 0 0 443.453 4.822 1 0 IJAFRN COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc21 ZINC000012479677 562982449 /nfs/dbraw/zinc/98/24/49/562982449.db2.gz LYBPJPLZMGTXJN-XUZZJYLKSA-N 0 0 426.516 4.913 3 0 IJAFRN COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1 ZINC000012480038 562982451 /nfs/dbraw/zinc/98/24/51/562982451.db2.gz FXWUQNLNINRMNL-AZUAARDMSA-N 0 0 432.545 4.974 3 0 IJAFRN CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2ccc(Cl)s2)CC1)c1ccccc1 ZINC000012574784 562982768 /nfs/dbraw/zinc/98/27/68/562982768.db2.gz YHHWRCUVRRWXGB-OAQYLSRUSA-N 0 0 444.988 4.761 3 0 IJAFRN Cc1nc(C)c(C(=O)N(c2ccc(C)cc2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)s1 ZINC000012645542 562982903 /nfs/dbraw/zinc/98/29/03/562982903.db2.gz AAGQCZZVRMYKAD-HXUWFJFHSA-N 0 0 436.581 4.766 3 0 IJAFRN CCCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1 ZINC000012725696 562983007 /nfs/dbraw/zinc/98/30/07/562983007.db2.gz YJNUKHZFGYFSQA-UHFFFAOYSA-N 0 0 443.956 4.690 3 0 IJAFRN CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccc2ccccc2n1 ZINC000013559112 562993643 /nfs/dbraw/zinc/99/36/43/562993643.db2.gz SBZGKSBBPDWLIK-IBGZPJMESA-N 0 0 427.545 4.708 1 0 IJAFRN CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccccc3O)[nH]c(=O)c12 ZINC000013585168 562995030 /nfs/dbraw/zinc/99/50/30/562995030.db2.gz NUKDMFKMSMVIDV-UHFFFAOYSA-N 0 0 449.725 4.928 1 0 IJAFRN O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(Cl)c1 ZINC000013608782 562997622 /nfs/dbraw/zinc/99/76/22/562997622.db2.gz DVZPUKBLSGGLOX-OWOJBTEDSA-N 0 0 438.786 4.755 1 0 IJAFRN Cc1ccc(-c2c3cccnc3c(=O)n(C)c2C(=O)N(C)Cc2cc(C)cc(C)c2)cc1 ZINC000013742641 563003515 /nfs/dbraw/zinc/00/35/15/563003515.db2.gz WURNQCAQSFGZBA-UHFFFAOYSA-N 0 0 425.532 4.798 1 0 IJAFRN CCOC(=O)[C@@]1(c2ccccc2)Oc2ccccc2C(c2ccc(OC)cc2)=C1C(=O)OC ZINC000013813365 563009005 /nfs/dbraw/zinc/00/90/05/563009005.db2.gz DPKFTGRPXKVELC-MHZLTWQESA-N 0 0 444.483 4.521 3 0 IJAFRN CCOC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1cccc(Br)c1 ZINC000013812923 563009006 /nfs/dbraw/zinc/00/90/06/563009006.db2.gz JTCMPRGLTUXNFT-UHFFFAOYSA-N 0 0 431.286 4.935 1 0 IJAFRN CCCC(=O)c1cnc2c(cccc2[C@@H](O)CN2CCOCC2)c1Nc1ccccc1C ZINC000013892055 563013865 /nfs/dbraw/zinc/01/38/65/563013865.db2.gz RYPSGLBHHPRMTQ-DEOSSOPVSA-N 0 0 433.552 4.635 1 0 IJAFRN COc1ccc(-c2coc3cc(OC/C=C(\C)CC[C@@H](O)C(C)(C)O)ccc3c2=O)cc1 ZINC000014488289 563014536 /nfs/dbraw/zinc/01/45/36/563014536.db2.gz AQMCMECFWIVQQR-VTUIFRMYSA-N 0 0 438.520 4.706 1 0 IJAFRN C[C@]12CC[C@]3(C1)[C@H](C[C@H]2O)C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@](C)(CO)CCC[C@@]13C ZINC000025989961 563028057 /nfs/dbraw/zinc/02/80/57/563028057.db2.gz GRHQTTJLYWYUIY-XDZPFWESSA-N 0 0 426.597 4.978 1 0 IJAFRN O=C(c1ccc(Cl)cc1Cl)[C@@](O)(Cn1cnnc1)c1ccc(Cl)cc1Cl ZINC000026009608 563028407 /nfs/dbraw/zinc/02/84/07/563028407.db2.gz FGSWJTGPFPEFJV-QGZVFWFLSA-N 0 0 431.106 4.662 1 0 IJAFRN COc1ccc2c(ccc3c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c(C)n32)c1 ZINC000026183057 563029777 /nfs/dbraw/zinc/02/97/77/563029777.db2.gz XCTCIBXAMHDNLW-UHFFFAOYSA-N 0 0 441.528 4.679 1 0 IJAFRN CN(C)C(=O)Oc1ccc2c(c1)oc(=O)c(Cc1ccccc1)c2C[C@@H](O)C1CCCCC1 ZINC000026484083 563032347 /nfs/dbraw/zinc/03/23/47/563032347.db2.gz CLRPLVZZVJBPCO-XMMPIXPASA-N 0 0 449.547 4.928 1 0 IJAFRN CCCC(=O)c1cnc2c(OCCOCCO)cccc2c1Nc1ccc(F)cc1C ZINC000026659960 563034970 /nfs/dbraw/zinc/03/49/70/563034970.db2.gz XOMOQJRCUFEINN-UHFFFAOYSA-N 0 0 426.488 4.796 1 0 IJAFRN CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1 ZINC000027550550 563043440 /nfs/dbraw/zinc/04/34/40/563043440.db2.gz PZHXKGXMKZOJAJ-CMWHORQMSA-N 0 0 436.589 4.568 1 0 IJAFRN FC(F)(F)c1cc(COC[C@@H](NCc2nc[nH]n2)c2ccccc2)cc(C(F)(F)F)c1 ZINC000027640452 563044986 /nfs/dbraw/zinc/04/49/86/563044986.db2.gz DJOMTTZOLFQUNF-QGZVFWFLSA-N 0 0 444.379 4.890 1 0 IJAFRN CC(C)(C)c1ccc(Oc2cccc([C@@H]3SCC(=O)N3[C@@H](CCC[NH3+])C(=O)[O-])c2)cc1 ZINC000027765593 563047070 /nfs/dbraw/zinc/04/70/70/563047070.db2.gz MNVWQMPWGSHTHZ-UNMCSNQZSA-N 0 0 442.581 4.543 1 0 IJAFRN Nc1ccccc1SC[C@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1 ZINC000028127486 563051260 /nfs/dbraw/zinc/05/12/60/563051260.db2.gz WOBSVVYLPWQEIY-KNQAVFIVSA-N 0 0 429.973 4.656 1 0 IJAFRN CSCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21 ZINC000028356636 563053381 /nfs/dbraw/zinc/05/33/81/563053381.db2.gz TXLFSFLKQOGDBV-UHFFFAOYSA-N 0 0 426.373 4.572 1 0 IJAFRN Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Cc3ccccc3)cc2)o1 ZINC000028571785 563059377 /nfs/dbraw/zinc/05/93/77/563059377.db2.gz YISGFDLHKCIHAA-UHFFFAOYSA-N 0 0 437.507 4.812 1 0 IJAFRN CCCN(C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1)C(=O)c1ccccc1 ZINC000028635900 563059728 /nfs/dbraw/zinc/05/97/28/563059728.db2.gz MPXNGMKBHHFOKP-DEOSSOPVSA-N 0 0 445.559 4.794 1 0 IJAFRN CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2Cl)c(Cl)c1 ZINC000028705109 563061984 /nfs/dbraw/zinc/06/19/84/563061984.db2.gz NTHVCZKCKUIOIO-UHFFFAOYSA-N 0 0 436.368 4.997 1 0 IJAFRN O=C([O-])C1CC[NH+](Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1 ZINC000028822116 563065586 /nfs/dbraw/zinc/06/55/86/563065586.db2.gz ZBUQBWRLYSPOJF-UHFFFAOYSA-N 0 0 438.749 4.978 1 0 IJAFRN O=C(CCc1cccnc1)N1CCC(NC(=O)[C@@H](c2ccsc2)C2CCCCC2)CC1 ZINC000028821887 563065589 /nfs/dbraw/zinc/06/55/89/563065589.db2.gz MDTOMNUAYIKKBL-XMMPIXPASA-N 0 0 439.625 4.547 1 0 IJAFRN CC(C)(C)SCCNC(=S)c1cccc(C(=S)NCCSC(C)(C)C)n1 ZINC000029128655 563075206 /nfs/dbraw/zinc/07/52/06/563075206.db2.gz JFUQLHSMAKQEMR-UHFFFAOYSA-N 0 0 429.746 4.675 1 0 IJAFRN CCCc1nc2c(n1COc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CCCC2 ZINC000029345288 563078658 /nfs/dbraw/zinc/07/86/58/563078658.db2.gz KSUHUULTTOWAAY-UHFFFAOYSA-N 0 0 442.523 4.628 1 0 IJAFRN CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnnn3C)cc1)CCCCC2=O ZINC000029345882 563078677 /nfs/dbraw/zinc/07/86/77/563078677.db2.gz IDQOBGDQYKNMMG-UHFFFAOYSA-N 0 0 440.551 4.651 1 0 IJAFRN NC(=O)N1C(=O)/C(=C(\OC(=O)c2ccccc2)c2cccs2)c2cc(F)c(Cl)cc21 ZINC000029470570 563080620 /nfs/dbraw/zinc/08/06/20/563080620.db2.gz GOJPBABEVVZFCO-ZCXUNETKSA-N 0 0 442.855 4.691 1 0 IJAFRN CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1cccc(OCc2ccccc2)c1 ZINC000029475379 563080792 /nfs/dbraw/zinc/08/07/92/563080792.db2.gz PXQPLLMRWSRGDS-UHFFFAOYSA-N 0 0 427.430 4.538 1 0 IJAFRN CC[C@@H]1CN2CCc3c([nH]c4cccc(OC(C)C)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000029566605 563082686 /nfs/dbraw/zinc/08/26/86/563082686.db2.gz RATRMFFXHMSPAB-OQXYHWGWSA-N 0 0 426.557 4.604 1 0 IJAFRN CCc1nc2ccccc2c(=O)n1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000032037681 563084024 /nfs/dbraw/zinc/08/40/24/563084024.db2.gz YFJINCTYYDQOHS-UHFFFAOYSA-N 0 0 444.335 4.772 1 0 IJAFRN O=C(Nc1nccs1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 ZINC000036383017 563094115 /nfs/dbraw/zinc/09/41/15/563094115.db2.gz GLTTWDWOMDBLNF-CPUCHLNUSA-N 0 0 436.364 4.629 1 0 IJAFRN CCc1cc(CNC(=S)CCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O ZINC000036487241 563095644 /nfs/dbraw/zinc/09/56/44/563095644.db2.gz QOEJKJWIERPKMF-UHFFFAOYSA-N 0 0 432.655 4.968 1 0 IJAFRN Cc1ccc(NC(=O)c2ccnc(N(C)C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1 ZINC000040403665 563101072 /nfs/dbraw/zinc/10/10/72/563101072.db2.gz YLBUBQKOEADWHN-UHFFFAOYSA-N 0 0 428.536 4.515 1 0 IJAFRN O=C(CSc1snnc1-c1ccc(F)cc1F)Nc1ccccc1Br ZINC000040411091 563101669 /nfs/dbraw/zinc/10/16/69/563101669.db2.gz HSKSNCXSEJBELI-UHFFFAOYSA-N 0 0 442.310 4.977 1 0 IJAFRN CCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(C3=C(Br)C(=O)NC3=O)c2c1 ZINC000040411171 563101734 /nfs/dbraw/zinc/10/17/34/563101734.db2.gz GELZVGNBCKFKDZ-UHFFFAOYSA-N 0 0 439.309 4.558 1 0 IJAFRN CCSC(=S)SCC(=O)c1ccc(CC(=O)NCc2ccc(OC)cc2)s1 ZINC000040413777 563101930 /nfs/dbraw/zinc/10/19/30/563101930.db2.gz QUEZOCXDBQVCED-UHFFFAOYSA-N 0 0 439.649 4.570 1 0 IJAFRN CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@@H](C)[C@@H](O)C[C@H](O)/C=C/C=C\c1cccc(O)c1Cl ZINC000040421989 563102280 /nfs/dbraw/zinc/10/22/80/563102280.db2.gz 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/nfs/dbraw/zinc/12/69/14/563126914.db2.gz QHIIPPXFQFLLFE-UHFFFAOYSA-N 0 0 431.805 4.927 1 0 IJAFRN O=C(c1cc(-c2cccc(Cl)c2Cl)cnc1N1CCCCCC1)N1CCOCC1 ZINC000045258809 563127573 /nfs/dbraw/zinc/12/75/73/563127573.db2.gz FNXATJYWFMMICK-UHFFFAOYSA-N 0 0 434.367 4.908 1 0 IJAFRN Cc1ccc(C)c(COc2cc(NC(=O)c3ccccc3)ccc2N(C)S(C)(=O)=O)c1 ZINC000045285887 563128271 /nfs/dbraw/zinc/12/82/71/563128271.db2.gz XNRKYRYZUZBJDQ-UHFFFAOYSA-N 0 0 438.549 4.531 1 0 IJAFRN Nc1nc2ccnc(-c3[nH]c(Br)c(Cc4ccccc4)c3Br)c2[nH]1 ZINC000045286906 563128435 /nfs/dbraw/zinc/12/84/35/563128435.db2.gz KSFLWTASFFBCNA-UHFFFAOYSA-N 0 0 447.134 4.651 1 0 IJAFRN O=C(CO[C@@H](c1ccccc1)c1c(Cl)cncc1Cl)N1CC[C@H](c2ccccn2)C1 ZINC000045384456 563133708 /nfs/dbraw/zinc/13/37/08/563133708.db2.gz NKVKGRYIZBXLPJ-SBUREZEXSA-N 0 0 442.346 4.906 1 0 IJAFRN Cc1cccc2c1ncc(C(N)=O)c2-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1 ZINC000045390939 563134054 /nfs/dbraw/zinc/13/40/54/563134054.db2.gz XBDCCVVGSIGGTL-UHFFFAOYSA-N 0 0 432.501 4.505 1 0 IJAFRN 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/nfs/dbraw/zinc/14/84/63/563148463.db2.gz IESPOPYDUJCXSN-UHFFFAOYSA-N 0 0 441.434 4.947 3 0 IJAFRN COc1ccccc1CNc1nc2ccsc2c(NCc2cccc(OC)c2OC)n1 ZINC000061906304 563148556 /nfs/dbraw/zinc/14/85/56/563148556.db2.gz RMMVLAGQYXDCRC-UHFFFAOYSA-N 0 0 436.537 4.941 3 0 IJAFRN Cc1ccc2c(c1)nc1n(c2=O)-c2cc3ccccc3cc2C(=O)N[C@H]1Cc1ccc(O)cc1 ZINC000061921338 563149244 /nfs/dbraw/zinc/14/92/44/563149244.db2.gz KBKGMGIJPABBLH-DEOSSOPVSA-N 0 0 447.494 4.580 3 0 IJAFRN CCCCCC(=O)N1C[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@@H]1c1ccccc1 ZINC000061923066 563149494 /nfs/dbraw/zinc/14/94/94/563149494.db2.gz YHHDQFXDFSRTRW-WXFUMESZSA-N 0 0 436.531 4.540 3 0 IJAFRN COC(=O)c1ccc(COc2cccn3c2nc(C)c3N(C)C(=O)CCC2CCCC2)cc1 ZINC000061928275 563150370 /nfs/dbraw/zinc/15/03/70/563150370.db2.gz TWGDVLAHODNNIM-UHFFFAOYSA-N 0 0 449.551 4.942 3 0 IJAFRN O=C(NCc1ccc(F)cc1)c1cc([C@H]2CCCCN2C(=O)c2ccc(Cl)cc2)on1 ZINC000061929457 563150491 /nfs/dbraw/zinc/15/04/91/563150491.db2.gz PWAGPGLTMHKYAX-HXUWFJFHSA-N 0 0 441.890 4.765 3 0 IJAFRN CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)csc21 ZINC000063298099 563152260 /nfs/dbraw/zinc/15/22/60/563152260.db2.gz ULHGAQSVFPOUDY-UHFFFAOYSA-N 0 0 449.511 4.997 1 0 IJAFRN Cc1nn(-c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)c(=O)c2ccccc12 ZINC000064235740 563152468 /nfs/dbraw/zinc/15/24/68/563152468.db2.gz CYKTYQCRBDDMGH-UHFFFAOYSA-N 0 0 437.543 4.917 1 0 IJAFRN Cc1ccccc1Cc1cc2c(nc(N)nc2N(C)c2cccc(Br)c2)n1C ZINC000064256495 563152585 /nfs/dbraw/zinc/15/25/85/563152585.db2.gz UMMAWYSEGOHGJX-UHFFFAOYSA-N 0 0 436.357 4.980 1 0 IJAFRN O=C([O-])C1CC[NH+]([C@@H]2CC[C@@]3(C2)c2ccccc2Oc2ccc(Cl)cc2C3=O)CC1 ZINC000064390552 563152819 /nfs/dbraw/zinc/15/28/19/563152819.db2.gz OSWDQWCAAIWPDM-MZNJEOGPSA-N 0 0 425.912 4.916 1 0 IJAFRN O=C(c1cnc(-c2ccc(Cl)cc2)n1S(=O)(=O)c1ccccc1)c1ccc(F)cc1 ZINC000064528258 563154764 /nfs/dbraw/zinc/15/47/64/563154764.db2.gz BTVMGJUCUDJBLU-UHFFFAOYSA-N 0 0 440.883 4.811 1 0 IJAFRN O=C1c2ccccc2[C@](O)(c2ccc(Cl)cc2)N1Cc1ccc(Br)cc1 ZINC000066111890 563158931 /nfs/dbraw/zinc/15/89/31/563158931.db2.gz QAMBGJZBFAREOH-OAQYLSRUSA-N 0 0 428.713 4.952 1 0 IJAFRN Cc1ccc(Nc2nn3c(nnc3-c3ccc(S(=O)(=O)c4ccccc4)cc3)s2)cc1 ZINC000066258838 563160350 /nfs/dbraw/zinc/16/03/50/563160350.db2.gz HUUNTESROWVRKH-UHFFFAOYSA-N 0 0 447.545 4.738 1 0 IJAFRN COC(=O)c1ccc2nc(-c3ccc(OC)c(OC)c3)c(Cc3ccc(OC)cc3C)n2c1 ZINC000072139604 563164480 /nfs/dbraw/zinc/16/44/80/563164480.db2.gz GJFIABPWHPWQOW-UHFFFAOYSA-N 0 0 446.503 4.713 3 0 IJAFRN CCc1sc(-c2ccccc2S(C)(=O)=O)cc1C(=O)Nc1nc2c(s1)CCC2 ZINC000072181627 563167258 /nfs/dbraw/zinc/16/72/58/563167258.db2.gz GVEMGTNDSQTUIX-UHFFFAOYSA-N 0 0 432.592 4.579 1 0 IJAFRN COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(C)cc3C)[C@@H](c3ccncc3)[C@@H]1C2 ZINC000072183512 563167587 /nfs/dbraw/zinc/16/75/87/563167587.db2.gz KUIUWJIDHSFJEX-NLFFAJNJSA-N 0 0 442.519 4.881 1 0 IJAFRN CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)OC[C@H](O)CO)c1 ZINC000073168846 563169759 /nfs/dbraw/zinc/16/97/59/563169759.db2.gz WLFGLGDDDYUWMO-HSZRJFAPSA-N 0 0 438.605 4.911 1 0 IJAFRN Cc1ccc(N2CC[C@@]3(C2)CN(C(=O)c2cc4cc(F)ccc4[nH]2)c2ccccc23)cn1 ZINC000073240428 563171242 /nfs/dbraw/zinc/17/12/42/563171242.db2.gz HFQQCQMPMIYINM-AREMUKBSSA-N 0 0 426.495 4.819 1 0 IJAFRN Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c12 ZINC000073276965 563171644 /nfs/dbraw/zinc/17/16/44/563171644.db2.gz DFFVLCZIIWJVNO-UHFFFAOYSA-N 0 0 428.496 4.716 1 0 IJAFRN CN(C)c1nccc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1 ZINC000082152240 563173335 /nfs/dbraw/zinc/17/33/35/563173335.db2.gz GWPKTXHQSLPSBD-UHFFFAOYSA-N 0 0 441.869 4.654 1 0 IJAFRN Nc1scc(CN2CCN(c3ccc(F)cc3F)CC2)c1C(=O)c1ccc(Cl)cc1 ZINC000082157848 563173740 /nfs/dbraw/zinc/17/37/40/563173740.db2.gz VUSWZWCZLQPKBC-UHFFFAOYSA-N 0 0 447.938 4.815 1 0 IJAFRN COc1cc2c(cc1-c1c(C)noc1C)ncc(C(N)=O)c2Nc1cccc2cccnc21 ZINC000084619500 563174594 /nfs/dbraw/zinc/17/45/94/563174594.db2.gz UJPOOIUOVCPCTL-UHFFFAOYSA-N 0 0 439.475 4.906 1 0 IJAFRN CCC1C[C@H]2C(=O)[C@@H](C1)[C@@H](c1cc(OC)ccc1OC)N[C@@H]2c1cc(OC)ccc1OC ZINC000084688087 563175989 /nfs/dbraw/zinc/17/59/89/563175989.db2.gz LRCBRQMTKMCJDD-VSNIETKNSA-N 0 0 439.552 4.728 1 0 IJAFRN CS(=O)(=O)c1ccc2c(c1)c(Cc1ccc(Cl)cc1)cn2C[C@@H](O)CC(F)(F)F ZINC000084705211 563176843 /nfs/dbraw/zinc/17/68/43/563176843.db2.gz LPYNIBMOBYGWDI-INIZCTEOSA-N 0 0 445.890 4.602 1 0 IJAFRN CC(C)CN(c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl ZINC000084723461 563178006 /nfs/dbraw/zinc/17/80/06/563178006.db2.gz GAHMHZXCJGOAMF-GOSISDBHSA-N 0 0 435.895 4.961 1 0 IJAFRN Cc1ccc2nc(C(F)(F)F)c(C(=O)NCc3ncc(C(F)(F)F)cc3Cl)n2c1 ZINC000084739187 563178850 /nfs/dbraw/zinc/17/88/50/563178850.db2.gz ADZBSGJBPPHHGO-UHFFFAOYSA-N 0 0 436.743 4.659 1 0 IJAFRN FC(F)(F)c1cccc(N2CCN(C(=S)Nc3cc(C(F)(F)F)ccn3)CC2)c1 ZINC000095567379 563183744 /nfs/dbraw/zinc/18/37/44/563183744.db2.gz JJUVEBJPSVIRCD-UHFFFAOYSA-N 0 0 434.409 4.638 1 0 IJAFRN COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3Cc2ccccc2)ccc1-n1cnc(C)c1 ZINC000095576449 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563062763 /nfs/dbraw/zinc/06/27/63/563062763.db2.gz AKZISGMMHANGBU-UHFFFAOYSA-N 0 0 429.495 4.595 1 0 IJAFRN O=C(CCc1cccnc1)N1CCC(NC(=O)/C(=C/C2CCCCC2)c2ccccc2)CC1 ZINC000028818643 563064929 /nfs/dbraw/zinc/06/49/29/563064929.db2.gz CQJHTWQUBNDJEJ-LHLOQNFPSA-N 0 0 445.607 4.785 1 0 IJAFRN COc1cc(-c2csc3c2c(N)ncc3N)ccc1NC(=O)c1cc2ccccc2n1C ZINC000028822570 563065745 /nfs/dbraw/zinc/06/57/45/563065745.db2.gz NXOHQIMOLIIQMG-UHFFFAOYSA-N 0 0 443.532 4.880 1 0 IJAFRN Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2scc(-c3ccc(F)c(Cl)c3)c21 ZINC000028884841 563068065 /nfs/dbraw/zinc/06/80/65/563068065.db2.gz PILHXMMEJPSZLL-UHFFFAOYSA-N 0 0 433.917 4.652 1 0 IJAFRN C[N@H+](CCOc1ccc(-c2ccc(Cl)cc2)cc1C(=O)c1cccs1)CC(=O)[O-] ZINC000028958285 563070531 /nfs/dbraw/zinc/07/05/31/563070531.db2.gz RYOSBPSDNKVABZ-UHFFFAOYSA-N 0 0 429.925 4.695 1 0 IJAFRN Clc1ccccc1-c1cc(NCOc2cccnc2)n2ncc(Br)c2n1 ZINC000028959114 563070638 /nfs/dbraw/zinc/07/06/38/563070638.db2.gz QGUUCHXMALEGPB-UHFFFAOYSA-N 0 0 430.693 4.656 1 0 IJAFRN O=C(Nc1ccc(Cl)cn1)c1ccccc1NCc1ccc(-n2ccccc2=O)cc1 ZINC000029046800 563072592 /nfs/dbraw/zinc/07/25/92/563072592.db2.gz HXFGOIVKTYTKDI-UHFFFAOYSA-N 0 0 430.895 4.750 1 0 IJAFRN CC1CCN(C(=O)c2cccc(CS(=O)(=O)c3c(Cl)cccc3Cl)c2)CC1 ZINC000029048396 563072804 /nfs/dbraw/zinc/07/28/04/563072804.db2.gz RYTDASYOJLITPX-UHFFFAOYSA-N 0 0 426.365 4.839 1 0 IJAFRN Cn1c(CC(=O)Nc2ccc(Cl)cc2)cs/c1=N\c1cccc(Br)c1 ZINC000029125254 563074270 /nfs/dbraw/zinc/07/42/70/563074270.db2.gz NALBUNXMJDHHMQ-PYCFMQQDSA-N 0 0 436.762 4.916 1 0 IJAFRN O=c1c(-c2ccc(Br)cc2)c(-c2ccccc2)c(-c2ccccc2)nn1CCO ZINC000029208172 563076533 /nfs/dbraw/zinc/07/65/33/563076533.db2.gz RHFOZLNEMXQTOT-UHFFFAOYSA-N 0 0 447.332 4.999 1 0 IJAFRN CC(C)(C)[C@@H](O)c1nc2c(cccc2C(F)(F)F)c(O)c1C(=O)Nc1nccs1 ZINC000029229641 563076922 /nfs/dbraw/zinc/07/69/22/563076922.db2.gz BXSRUDNNNKMNFU-HNNXBMFYSA-N 0 0 425.432 4.748 1 0 IJAFRN Cc1ccc(/C=C2\CS(=O)(=O)C[C@H]3C2=NN(CC(F)(F)F)[C@H]3c2ccc(C)cc2)cc1 ZINC000029254287 563077414 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COC(=O)c1cccc(-c2cnc(C(=O)[C@@H]3Cc4ccc(Oc5ccccc5)cc4C3)o2)n1 ZINC000071296756 563161771 /nfs/dbraw/zinc/16/17/71/563161771.db2.gz GWAJIQORYKFYFE-GOSISDBHSA-N 0 0 440.455 4.913 1 0 IJAFRN COc1ccc([C@@H]2[C@H](c3ccc(C)s3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000071316229 563162000 /nfs/dbraw/zinc/16/20/00/563162000.db2.gz ABENTDOOTSMZSP-FCHUYYIVSA-N 0 0 439.533 4.963 1 0 IJAFRN CC(C)OCCCNC(=O)c1cccc([C@@](O)(c2ccc(Cl)cc2)c2cccnc2)c1 ZINC000072101642 563162709 /nfs/dbraw/zinc/16/27/09/563162709.db2.gz XWBJCAQETNKAQU-VWLOTQADSA-N 0 0 438.955 4.564 1 0 IJAFRN Clc1ccc(-c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)co2)c(Cl)c1 ZINC000072101510 563162740 /nfs/dbraw/zinc/16/27/40/563162740.db2.gz CUAVEDMDHZUUGW-UHFFFAOYSA-N 0 0 446.334 4.695 1 0 IJAFRN O=C(Nc1ccc(Cl)cc1)N1CCN([C@@H](c2ccc(Cl)cc2)c2cncnc2)CC1 ZINC000072102327 563162778 /nfs/dbraw/zinc/16/27/78/563162778.db2.gz DADLNOHKJYKRLL-NRFANRHFSA-N 0 0 442.350 4.723 1 0 IJAFRN COc1cc(C(=O)N2c3ccccc3[S@@](=O)c3ccc(Cl)cc32)cc(OC)c1OC ZINC000072110052 563163308 /nfs/dbraw/zinc/16/33/08/563163308.db2.gz XRVNNJFZUAVRDZ-PMERELPUSA-N 0 0 443.908 4.824 1 0 IJAFRN CSCC[C@H](C(=O)Nc1c(C)cccc1C)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000072139773 563164475 /nfs/dbraw/zinc/16/44/75/563164475.db2.gz HQDWUXLVQHLQTG-PXRHPAFUSA-N 0 0 437.653 4.695 3 0 IJAFRN COc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(Cl)cc2)cc1 ZINC000072141067 563164523 /nfs/dbraw/zinc/16/45/23/563164523.db2.gz NTVJNJGMTAPQFB-UHFFFAOYSA-N 0 0 425.897 4.868 1 0 IJAFRN CCOc1ccc([C@@H]2[C@@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000072142641 563164812 /nfs/dbraw/zinc/16/48/12/563164812.db2.gz UXGMWOMOIXQARM-DNQXCXABSA-N 0 0 433.504 4.983 1 0 IJAFRN CCCCCc1ccc(S(=O)(=O)NCCc2c(C)[nH]nc2-c2ccc(OC)cc2)cc1 ZINC000072173302 563165206 /nfs/dbraw/zinc/16/52/06/563165206.db2.gz ASWWVLXHCVZUCZ-UHFFFAOYSA-N 0 0 441.597 4.647 1 0 IJAFRN O=C(c1ccc(Br)cc1)N1CCC(c2ccccc2)=C1C(=O)N1CCCCC1 ZINC000072176072 563165616 /nfs/dbraw/zinc/16/56/16/563165616.db2.gz QZRWYIWDULHNGV-UHFFFAOYSA-N 0 0 439.353 4.719 1 0 IJAFRN Cn1c2ccccc2nc1-c1noc(C2CCN(C(=O)Nc3ccccc3Cl)CC2)n1 ZINC000072179464 563166540 /nfs/dbraw/zinc/16/65/40/563166540.db2.gz IQXSYOGKVODARC-UHFFFAOYSA-N 0 0 436.903 4.688 1 0 IJAFRN COc1ccc(OC)c(Cc2cc3c(nc(N)nc3Nc3ccc(Cl)cc3F)[nH]2)c1 ZINC000082151032 563173248 /nfs/dbraw/zinc/17/32/48/563173248.db2.gz KSAQJLKGTOUMMC-UHFFFAOYSA-N 0 0 427.867 4.684 1 0 IJAFRN O=C(NC1CCCC1)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1 ZINC000082152741 563173365 /nfs/dbraw/zinc/17/33/65/563173365.db2.gz FFZVYDXVTYFQQL-UHFFFAOYSA-N 0 0 447.926 4.708 1 0 IJAFRN O=C(NC1CCCCC1)[C@@H](c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21 ZINC000095566558 563183565 /nfs/dbraw/zinc/18/35/65/563183565.db2.gz CPSOQYORCQMPAY-XMMPIXPASA-N 0 0 445.494 4.834 3 0 IJAFRN Cc1c(CO)cccc1NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1 ZINC000095583276 563188222 /nfs/dbraw/zinc/18/82/22/563188222.db2.gz GRXSAJHUYACZFJ-UHFFFAOYSA-N 0 0 432.339 4.718 1 0 IJAFRN CCCCCn1cc(C(=O)NC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c(=O)c2c(C)nn(C)c21 ZINC000095594329 563191045 /nfs/dbraw/zinc/19/10/45/563191045.db2.gz JGJAHDJMUVNSEP-WNPZUFKQSA-N 0 0 438.616 4.712 1 0 IJAFRN CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1cnco1)c1ccc(C(C)(C)C)cc1 ZINC000095596141 563191450 /nfs/dbraw/zinc/19/14/50/563191450.db2.gz MRJDBDRLINRLIW-OAQYLSRUSA-N 0 0 434.540 4.670 3 0 IJAFRN COc1ccc([C@]2(O)C[C@@H](C(=O)[O-])[N@H+](CCC=C(c3ccccc3)c3ccccc3)C2)cc1 ZINC000095597326 563191891 /nfs/dbraw/zinc/19/18/91/563191891.db2.gz CNCPOKNNPOQCFV-XCZPVHLTSA-N 0 0 443.543 4.564 1 0 IJAFRN CC(C)n1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 ZINC000096167398 563195138 /nfs/dbraw/zinc/19/51/38/563195138.db2.gz CWCFYTWMYNKYGR-UHFFFAOYSA-N 0 0 440.511 4.584 1 0 IJAFRN CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc43)CC2)cc1 ZINC000096929398 563198561 /nfs/dbraw/zinc/19/85/61/563198561.db2.gz JNHHGXCTUXTLQS-UHFFFAOYSA-N 0 0 444.000 4.697 1 0 IJAFRN O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccncc2)cc1 ZINC000096940047 563200155 /nfs/dbraw/zinc/20/01/55/563200155.db2.gz ZFYLJRHNLKAHPV-UHFFFAOYSA-N 0 0 425.517 4.788 1 0 IJAFRN COc1ccc2cc([C@@H](C)C(=O)N3CCC[C@H]3C(=O)OCCCc3cccnc3)ccc2c1 ZINC000098082554 563200637 /nfs/dbraw/zinc/20/06/37/563200637.db2.gz SIFGGZSMLIDCCD-CLOONOSVSA-N 0 0 446.547 4.514 1 0 IJAFRN CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1c(O)cc(O)cc1O)O2 ZINC000014641685 291387817 /nfs/dbraw/zinc/38/78/17/291387817.db2.gz IHBZIMVYBKLCGV-FQEVSTJZSA-N 0 0 440.492 4.939 1 0 biogenic,in-vitro IJAFRN COc1cc(CCC(=O)C[C@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)ccc1O ZINC000085626760 291390674 /nfs/dbraw/zinc/39/06/74/291390674.db2.gz VGUHZNVEEDMHLB-OAQYLSRUSA-N 0 0 442.552 4.703 1 0 biogenic,in-vitro IJAFRN Cc1c(C(=O)N(C)C2CCCCC2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12 ZINC000002931375 132259247 /nfs/dbraw/zinc/25/92/47/132259247.db2.gz GPNHUHAVTBNRMH-UHFFFAOYSA-N 0 0 449.624 4.731 3 0 IJAFRN CC(C)c1cccc(C(C)C)c1OC(=O)CC(=O)Nc1c(N(C)C)cccc1N(C)C ZINC000000599732 562918653 /nfs/dbraw/zinc/91/86/53/562918653.db2.gz DBAZMVZJGJPOCS-UHFFFAOYSA-N 0 0 425.573 5.000 1 0 IJAFRN Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Cl)c(Cl)cc3C(=O)NC2)cc1 ZINC000000604352 562918810 /nfs/dbraw/zinc/91/88/10/562918810.db2.gz HTGJLPLFDGFCBG-UHFFFAOYSA-N 0 0 436.302 4.900 1 0 IJAFRN Cc1cc(C)nc(NC(=O)c2c(F)c(F)c(F)c(C(=O)Nc3cc(C)cc(C)n3)c2F)c1 ZINC000000973517 562919813 /nfs/dbraw/zinc/91/98/13/562919813.db2.gz XPXLFJOCGUZQRS-UHFFFAOYSA-N 0 0 446.404 4.771 3 0 IJAFRN CCN(CC)C(=O)Oc1ccc(Br)cc1C(=O)Nc1ccc(F)cc1F ZINC000001048802 562920192 /nfs/dbraw/zinc/92/01/92/562920192.db2.gz MUJVLJLPPQHBLV-UHFFFAOYSA-N 0 0 427.245 4.820 3 0 IJAFRN COc1ccc(OCCCCOc2ccc3c(c2NC(=O)C(C)(C)C)OCCC3=O)cc1 ZINC000001540190 562922659 /nfs/dbraw/zinc/92/26/59/562922659.db2.gz HUBUAZXYSMUKKH-UHFFFAOYSA-N 0 0 441.524 4.883 1 0 IJAFRN CCOC(=O)c1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)OCC)cc1 ZINC000001856555 562924953 /nfs/dbraw/zinc/92/49/53/562924953.db2.gz FHBIQBXTQKGVLO-UHFFFAOYSA-N 0 0 433.386 4.746 1 0 IJAFRN C/C=C/[C@H]1C[C@@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)[C@@H](C)CC)C1 ZINC000003925402 562939365 /nfs/dbraw/zinc/93/93/65/562939365.db2.gz CUCZESZCSRJKHQ-ZQLHKXBASA-N 0 0 432.601 4.832 1 0 IJAFRN Cn1c(C(=O)N2CCC[C@H](C(=O)NCCCSC3CCCCC3)C2)cc2sccc21 ZINC000003959074 562940021 /nfs/dbraw/zinc/94/00/21/562940021.db2.gz YAQLJXYAOXJXGI-KRWDZBQOSA-N 0 0 447.670 4.664 3 0 IJAFRN CC1(C)[C@H](O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]3(C)OC(=O)C[C@@H]12 ZINC000003978203 562940275 /nfs/dbraw/zinc/94/02/75/562940275.db2.gz NCNXULVCMORARX-WOQNHRMDSA-N 0 0 440.536 4.505 1 0 in-vitro IJAFRN COc1cccc(Nc2ncc3nc(-c4ccccc4)c(=O)n(Cc4cccs4)c3n2)c1 ZINC000004239195 562942973 /nfs/dbraw/zinc/94/29/73/562942973.db2.gz GMLKDFLNOCMUGV-UHFFFAOYSA-N 0 0 441.516 4.716 1 0 IJAFRN CC(=O)Oc1cc(OC(C)=O)c2c(c1C)CC[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@H]21 ZINC000005539380 562944036 /nfs/dbraw/zinc/94/40/36/562944036.db2.gz LAUVHTWXNNJJDJ-PPIKLBLRSA-N 0 0 428.525 4.633 1 0 IJAFRN O=C(N[C@H]1CCCc2ccccc21)C1CCN(C(=O)c2sccc2-n2cccc2)CC1 ZINC000006577484 562947669 /nfs/dbraw/zinc/94/76/69/562947669.db2.gz YPJGUJIGDCUKPC-NRFANRHFSA-N 0 0 433.577 4.585 3 0 IJAFRN CCCOc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2C2CCCCC2)cc1OC ZINC000008583336 562949757 /nfs/dbraw/zinc/94/97/57/562949757.db2.gz GUINWRIKLZDSLP-VWLOTQADSA-N 0 0 442.600 4.861 1 0 IJAFRN CCOc1ccc(CCNC(=O)c2ccc(C[S@@](=O)Cc3cccc(Cl)c3)o2)cc1 ZINC000008589256 562951169 /nfs/dbraw/zinc/95/11/69/562951169.db2.gz KFHDFGDGPBDKQN-SSEXGKCCSA-N 0 0 445.968 4.753 3 0 IJAFRN CCc1ccc(-n2nc(C)c3c2n(CC(=O)Nc2cc(C)ccc2C)c(=O)cc3C)cc1 ZINC000008604345 562956352 /nfs/dbraw/zinc/95/63/52/562956352.db2.gz YQRLXGDRJDCXPI-UHFFFAOYSA-N 0 0 428.536 4.622 1 0 IJAFRN Cc1nn(-c2ccc(C)cc2)c2c1c(C)cc(=O)n2CC(=O)Nc1ccc(C(C)C)cc1 ZINC000008604551 562956362 /nfs/dbraw/zinc/95/63/62/562956362.db2.gz ORRUSQGMXHVSMN-UHFFFAOYSA-N 0 0 428.536 4.875 1 0 IJAFRN O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccc1)Nc1ccc(F)cc1 ZINC000011141438 562978786 /nfs/dbraw/zinc/97/87/86/562978786.db2.gz CUMJRJMMVRSXKK-UHFFFAOYSA-N 0 0 433.508 4.509 1 0 IJAFRN COc1ccc(C2(C(=O)NC[C@@H]3Cc4cccc(-c5cccnc5)c4O3)CCCC2)cc1 ZINC000011969755 562980009 /nfs/dbraw/zinc/98/00/09/562980009.db2.gz SPCNUAWQLXYNIV-QHCPKHFHSA-N 0 0 428.532 4.689 1 0 IJAFRN O=C(C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1 ZINC000013118594 562984588 /nfs/dbraw/zinc/98/45/88/562984588.db2.gz YGVRVVBTSVYPJF-AZGAKELHSA-N 0 0 435.564 4.902 3 0 IJAFRN COc1ccc2c(c1)CN(C(=O)Cc1ccccc1)N=C2Cc1c(Cl)cncc1Cl ZINC000013436012 562985959 /nfs/dbraw/zinc/98/59/59/562985959.db2.gz ZJWBPIDGEVCEHP-UHFFFAOYSA-N 0 0 440.330 4.929 1 0 IJAFRN CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000013470531 562987804 /nfs/dbraw/zinc/98/78/04/562987804.db2.gz OETDRVYVOIBIRN-RUDMXATFSA-N 0 0 435.376 4.849 1 0 IJAFRN Cc1c(C(=O)N[C@@H](C)CO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 ZINC000013474264 562988685 /nfs/dbraw/zinc/98/86/85/562988685.db2.gz GERDYTNXUBOSJO-NSHDSACASA-N 0 0 438.742 4.919 1 0 IJAFRN Nc1ccccc1NC(=O)/C=C/c1ccc(NS(=O)(=O)c2cccc3ccccc32)cc1 ZINC000013493392 562990925 /nfs/dbraw/zinc/99/09/25/562990925.db2.gz ZAJUYUXIVKTGNR-SAPNQHFASA-N 0 0 443.528 4.875 1 0 IJAFRN CC(=O)Oc1cc2c(cc1Cl)[C@@H](c1cccs1)C[C@@]1(CC(C)(C)NC(=S)N1)O2 ZINC000013545842 562992784 /nfs/dbraw/zinc/99/27/84/562992784.db2.gz YOFHBVDWFCZESI-RBZFPXEDSA-N 0 0 436.986 4.584 3 0 IJAFRN CCOC(=O)NCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013582106 562994702 /nfs/dbraw/zinc/99/47/02/562994702.db2.gz HTMXEXWJBFVUFS-YVEZZMRHSA-N 0 0 435.649 4.749 1 0 IJAFRN CCOCCn1cc(C2CC[NH+](CCOc3ccccc3C(=O)[O-])CC2)c2ccccc21 ZINC000013586246 562995230 /nfs/dbraw/zinc/99/52/30/562995230.db2.gz QSOACFIAXDGTQW-UHFFFAOYSA-N 0 0 436.552 4.634 1 0 IJAFRN CC1=CS[C@](OCc2ccccc2)(c2ccc(Br)cc2)c2noc(=O)n21 ZINC000013642036 562998511 /nfs/dbraw/zinc/99/85/11/562998511.db2.gz QTCSCUGBDSLKLG-LJQANCHMSA-N 0 0 431.311 4.582 1 0 IJAFRN C=Cc1c(C2CCCCC2)c2ccc(C(=O)[O-])cc2n1CC(=O)N1CCC([NH+](C)C)CC1 ZINC000013646665 562998750 /nfs/dbraw/zinc/99/87/50/562998750.db2.gz ZXFKERPRIISMJM-UHFFFAOYSA-N 0 0 437.584 4.583 1 0 IJAFRN O=C(NCc1ccccc1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1 ZINC000013656952 562999465 /nfs/dbraw/zinc/99/94/65/562999465.db2.gz MMCVGMMTBXXTBF-RSXGOPAZSA-N 0 0 435.564 4.839 3 0 IJAFRN CCCC[C@]1(CC)CS(=O)(=O)c2ccc(NC(C)=O)cc2[C@@H](c2ccccc2)[C@H]1O ZINC000013672960 563000141 /nfs/dbraw/zinc/00/01/41/563000141.db2.gz SHUGDPRPQYUJLK-WXFUMESZSA-N 0 0 429.582 4.512 1 0 IJAFRN O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(Cl)cc1)c1ccccc1 ZINC000013736214 563002320 /nfs/dbraw/zinc/00/23/20/563002320.db2.gz JYTLTYKPVLVMNT-QHCPKHFHSA-N 0 0 432.907 4.906 1 0 IJAFRN Ic1nc2c(ncn2C2CCCCC2)c(NCc2ccccc2)n1 ZINC000013834615 563012095 /nfs/dbraw/zinc/01/20/95/563012095.db2.gz PMLGWQLPNQHQLP-UHFFFAOYSA-N 0 0 433.297 4.548 1 0 IJAFRN Cc1c(C(F)(F)F)cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn21 ZINC000013861614 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XLZMWXAZZOGNEO-OAQYLSRUSA-N 0 0 446.908 4.829 1 0 IJAFRN Cc1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc43)CC2)nn1C ZINC000040430386 563103384 /nfs/dbraw/zinc/10/33/84/563103384.db2.gz QQDIVKOKWFCMGV-UHFFFAOYSA-N 0 0 442.611 4.892 1 0 IJAFRN O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccc(Cl)cc3Cl)CC2)C(=O)N1 ZINC000040431245 563103552 /nfs/dbraw/zinc/10/35/52/563103552.db2.gz IKYLVMYXHDETHS-HSZRJFAPSA-N 0 0 431.363 4.580 1 0 IJAFRN C[C@@H](CCCCCOCCc1ccccc1)[NH2+]CCc1ccc([O-])c2[nH]c(=O)sc21 ZINC000040698691 563105930 /nfs/dbraw/zinc/10/59/30/563105930.db2.gz XFRSYMLGHQXUTC-SFHVURJKSA-N 0 0 428.598 4.636 1 0 IJAFRN O=C1OCC2=C1[C@H](c1cc(C(F)(F)F)cc(Cl)c1F)c1cc3c(cc1N2)OCO3 ZINC000040849088 563107854 /nfs/dbraw/zinc/10/78/54/563107854.db2.gz SPBZDJZDZJDAOU-HNNXBMFYSA-N 0 0 427.737 4.595 1 0 IJAFRN O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1cccc(Cl)c1 ZINC000040861506 563108110 /nfs/dbraw/zinc/10/81/10/563108110.db2.gz DWSSDDOBIRRPOT-UHFFFAOYSA-N 0 0 440.894 4.842 1 0 IJAFRN 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ZINC000066262087 563160756 /nfs/dbraw/zinc/16/07/56/563160756.db2.gz AJTNQWYDVXRPPP-DNRBGDKYSA-N 0 0 444.556 4.665 1 0 IJAFRN O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)[C@@H](c1ccccc1)N1CCOCC1 ZINC000071318901 563162210 /nfs/dbraw/zinc/16/22/10/563162210.db2.gz XDSJAVODDBBULW-HSZRJFAPSA-N 0 0 434.923 4.583 1 0 IJAFRN CC(=O)N(C1=NN(C(C)=O)[C@H](c2cc3ccccc3nc2Cl)S1)C1CCCCC1 ZINC000072109277 563163237 /nfs/dbraw/zinc/16/32/37/563163237.db2.gz ZMYBWZRVIKHLGU-FQEVSTJZSA-N 0 0 430.961 4.934 1 0 IJAFRN C[C@]1([C@H](O)c2ccc(F)cc2)OC(=S)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O ZINC000072177474 563166044 /nfs/dbraw/zinc/16/60/44/563166044.db2.gz AJMHIODQRJCHJZ-RHSMWYFYSA-N 0 0 433.810 4.638 1 0 IJAFRN COc1cc2c(cc1OC)C1=NN(C(=O)Nc3c(C)cccc3C)[C@H](c3ccncc3)[C@H]1C2 ZINC000072183555 563167682 /nfs/dbraw/zinc/16/76/82/563167682.db2.gz GEHMVLFTYSTJHJ-NBGIEHNGSA-N 0 0 442.519 4.881 1 0 IJAFRN O=C([O-])C1C[NH+](Cc2csc(-c3noc(-c4ccc(Oc5ccccc5)cc4)n3)c2)C1 ZINC000073258525 563171528 /nfs/dbraw/zinc/17/15/28/563171528.db2.gz 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CC(=O)Nc1ccc(OC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000084758321 563179631 /nfs/dbraw/zinc/17/96/31/563179631.db2.gz KKJGZQLDZLEPDF-UHFFFAOYSA-N 0 0 444.531 4.792 1 0 IJAFRN COC(=O)C(C)(C)[C@H](c1ccc(Nc2ccc(Br)nc2)cc1)n1ccnc1 ZINC000095563912 563183094 /nfs/dbraw/zinc/18/30/94/563183094.db2.gz JQSWLMPVRLFMRL-SFHVURJKSA-N 0 0 429.318 4.573 1 0 IJAFRN COc1ccc(NC(=O)[C@@H](C2CC2)n2c3ccccc3nc(-c3ccccc3)c2=O)cc1 ZINC000095566748 563183599 /nfs/dbraw/zinc/18/35/99/563183599.db2.gz NIUCVBJREMBXKV-XMMPIXPASA-N 0 0 425.488 4.662 3 0 IJAFRN Cc1cc(C)nc(NC(=S)N2CCN(c3cc(C(F)(F)F)nc4ccccc43)CC2)c1 ZINC000095566833 563183648 /nfs/dbraw/zinc/18/36/48/563183648.db2.gz KZFHCEFEJNGUPX-UHFFFAOYSA-N 0 0 445.514 4.784 1 0 IJAFRN OCCNc1ccc(Nc2ncc3nc(Nc4ccccc4)n(C4CCCC4)c3n2)cc1 ZINC000095571621 563184553 /nfs/dbraw/zinc/18/45/53/563184553.db2.gz VGPCXENHZQEBCB-UHFFFAOYSA-N 0 0 429.528 4.833 1 0 IJAFRN COc1cc(/C=C2\CCCN3C[C@@H](Cc4ccccc4)ON=C23)ccc1-n1cnc(C)c1 ZINC000095577635 563186350 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CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1F ZINC000003031077 562931934 /nfs/dbraw/zinc/93/19/34/562931934.db2.gz AXFFTRVEQCPYTD-UHFFFAOYSA-N 0 0 434.439 4.571 3 0 IJAFRN COc1cc(CCc2ccc(C3=Cc4oc(C)cc4C4=NCCN43)cc2)cc(OC)c1OC ZINC000003800844 562938207 /nfs/dbraw/zinc/93/82/07/562938207.db2.gz QQVLNGXUFWKFIG-UHFFFAOYSA-N 0 0 444.531 4.973 1 0 IJAFRN CCOCCn1cc(C2CC[NH+](Cc3ccc(OC)c(C(=O)[O-])c3)CC2)c2ccccc21 ZINC000003819753 562938827 /nfs/dbraw/zinc/93/88/27/562938827.db2.gz UVOPLTUACIQBLB-UHFFFAOYSA-N 0 0 436.552 4.764 1 0 IJAFRN COc1ccccc1OCCN1C[C@H](COc2cccc3[nH]c4ccccc4c32)OC1=O ZINC000004352901 562943170 /nfs/dbraw/zinc/94/31/70/562943170.db2.gz WBCHXQLSBZVRIS-QGZVFWFLSA-N 0 0 432.476 4.608 1 0 IJAFRN CC(C)CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc32)OC(C)(C)[C@H]1OC(=O)CC(C)C ZINC000004391818 562943227 /nfs/dbraw/zinc/94/32/27/562943227.db2.gz LJYPJWICCCIAKW-GOTSBHOMSA-N 0 0 430.497 4.552 1 0 IJAFRN CCOC(=O)OC[C@@H]1O[C@@H](c2ccccc2)C=C[C@@H]1Oc1ccc2oc(=O)cc(C)c2c1 ZINC000008019249 562948938 /nfs/dbraw/zinc/94/89/38/562948938.db2.gz SPJFYKLOOCXPLT-PUHATCMVSA-N 0 0 436.460 4.718 1 0 IJAFRN Cc1nn(CCCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2c3ccccc3sc21 ZINC000008587811 562950444 /nfs/dbraw/zinc/95/04/44/562950444.db2.gz XRUORBDFLYDBEV-UHFFFAOYSA-N 0 0 439.968 4.712 1 0 IJAFRN Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2[C@H](C)C(=O)Nc1c(C)cc(C)cc1C ZINC000008605141 562956614 /nfs/dbraw/zinc/95/66/14/562956614.db2.gz LBCQTZAXYKPFOM-LJQANCHMSA-N 0 0 428.536 4.835 1 0 IJAFRN CCn1nc(C)c(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)c1C ZINC000012306666 562981057 /nfs/dbraw/zinc/98/10/57/562981057.db2.gz DCZWHELFSBZJJC-DEOSSOPVSA-N 0 0 433.556 4.700 3 0 IJAFRN O=C(OCCCc1ccc(Cl)cc1)[C@@H]1CCCN1C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000013441717 562986379 /nfs/dbraw/zinc/98/63/79/562986379.db2.gz HYLQSQKXEPXKBJ-LFCNWEHWSA-N 0 0 445.003 4.959 1 0 IJAFRN O=[S@@](Cc1cc(OCc2ccc(C(F)(F)F)cc2)ccn1)c1nc2cscc2[nH]1 ZINC000013448771 562987116 /nfs/dbraw/zinc/98/71/16/562987116.db2.gz OHBGPJICBZJSJW-GDLZYMKVSA-N 0 0 437.468 4.925 1 0 IJAFRN CC(C)CCNC(=O)c1ncccc1-c1ccccc1CNC(=O)OCc1ccccc1 ZINC000013493176 562990815 /nfs/dbraw/zinc/99/08/15/562990815.db2.gz LABFGCRULVUXPF-UHFFFAOYSA-N 0 0 431.536 4.951 1 0 IJAFRN COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)C(=O)N32)cc1 ZINC000013527964 562991898 /nfs/dbraw/zinc/99/18/98/562991898.db2.gz FALMIRZKFPINQZ-ILBGXUMGSA-N 0 0 437.499 4.655 1 0 IJAFRN COc1ccc2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)C(C(=O)Nc1ccccc1)=C2 ZINC000013553856 562993004 /nfs/dbraw/zinc/99/30/04/562993004.db2.gz VCYRJUZQWWFYFZ-XMMPIXPASA-N 0 0 447.487 4.877 1 0 IJAFRN O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(-c2ccccc2)cc1 ZINC000013601651 562996811 /nfs/dbraw/zinc/99/68/11/562996811.db2.gz POHUVCDEBXYNHX-AREMUKBSSA-N 0 0 431.495 4.899 1 0 IJAFRN COc1ncccc1NC(=O)c1cccnc1[S@@](=O)C(c1ccccc1)c1ccccc1 ZINC000013605267 562997178 /nfs/dbraw/zinc/99/71/78/562997178.db2.gz BIMOSZQXBVWQPL-JGCGQSQUSA-N 0 0 443.528 4.635 1 0 IJAFRN O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1ccc2c(c1)OCCO2 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AEZSTVRHWTURDU-UHFFFAOYSA-N 0 0 443.931 4.665 1 0 IJAFRN NC(=O)c1ccc(Oc2ccc3c(c2)nccc3-c2c3n(nc2-c2ccccn2)CCC3)cc1 ZINC000014976420 563017011 /nfs/dbraw/zinc/01/70/11/563017011.db2.gz AGGKJZJGTURGMI-UHFFFAOYSA-N 0 0 447.498 4.998 1 0 IJAFRN C[C@@]12C(=O)N(c3ccc(F)cc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1 ZINC000015935632 563018723 /nfs/dbraw/zinc/01/87/23/563018723.db2.gz FSXLMLPLWNKEFS-HUBRGWSESA-N 0 0 428.463 4.900 3 0 IJAFRN COc1ccc([C@@H]2C=CCN(Cc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000017920837 563022105 /nfs/dbraw/zinc/02/21/05/563022105.db2.gz XNPGXORRLFJLCC-SANMLTNESA-N 0 0 430.523 4.976 1 0 IJAFRN O=C([C@@H]1C[C@@H]1c1cccc(C(F)(F)F)c1)N1[C@H](C(=O)N2CCCC2)C[C@@H]2CCCC[C@@H]21 ZINC000026404209 563031958 /nfs/dbraw/zinc/03/19/58/563031958.db2.gz VLIWPGHSXRUDNJ-MYGYKHERSA-N 0 0 434.502 4.591 1 0 IJAFRN CN(C(=O)CNC(=O)c1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl ZINC000026644965 563034446 /nfs/dbraw/zinc/03/44/46/563034446.db2.gz IVIVDMNECPFHTJ-UHFFFAOYSA-N 0 0 441.314 4.617 1 0 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563054565 /nfs/dbraw/zinc/05/45/65/563054565.db2.gz IBQYRXYCFSSWTP-UHFFFAOYSA-N 0 0 447.535 4.607 1 0 IJAFRN O=C(CN1C(=O)CS[C@@H]1c1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000028397949 563054657 /nfs/dbraw/zinc/05/46/57/563054657.db2.gz VTOLCEYADAQBLM-QGZVFWFLSA-N 0 0 448.388 4.937 1 0 IJAFRN C[C@@](CO)(CCCCS(=O)CCCC[C@@](C)(CO)c1ccccc1)c1ccccc1 ZINC000028567097 563058302 /nfs/dbraw/zinc/05/83/02/563058302.db2.gz OUDQFSIFGNXYLD-UIOOFZCWSA-N 0 0 430.654 4.976 1 0 IJAFRN Clc1ccccc1OC1CCN(c2ccc(-c3nnc(Cc4ccccc4)o3)nn2)CC1 ZINC000028655435 563061289 /nfs/dbraw/zinc/06/12/89/563061289.db2.gz YSNYCALDTOEUGV-UHFFFAOYSA-N 0 0 447.926 4.819 1 0 IJAFRN O=C(/C=C/c1ccc(C(F)(F)F)cc1Br)Nc1ccc2c(c1)OCCO2 ZINC000028863858 563067169 /nfs/dbraw/zinc/06/71/69/563067169.db2.gz PQKCYJJZDXIKPF-QHHAFSJGSA-N 0 0 428.204 4.891 1 0 IJAFRN COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)c(Br)cc1O ZINC000028881916 563067781 /nfs/dbraw/zinc/06/77/81/563067781.db2.gz MBYKQGZGQVBHMQ-UHFFFAOYSA-N 0 0 437.403 4.625 1 0 IJAFRN O=C1NC(=S)SC1=Cc1ccc2c(c1)N(CCc1ccc(Cl)cc1)C(=O)CO2 ZINC000028883336 563067914 /nfs/dbraw/zinc/06/79/14/563067914.db2.gz KIJKAPANAPPVBR-YVLHZVERSA-N 0 0 430.938 4.637 1 0 IJAFRN CCCOc1ccc2c(C)cc(=O)oc2c1CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000029061635 563073719 /nfs/dbraw/zinc/07/37/19/563073719.db2.gz DSLKASRUFQOCAM-JXMROGBWSA-N 0 0 432.564 4.721 1 0 IJAFRN NC(=O)c1ccc(CNc2nc(-c3ccc4nccnc4c3)c(-c3ccccn3)s2)cc1 ZINC000029127059 563074799 /nfs/dbraw/zinc/07/47/99/563074799.db2.gz VGSWKILKUBXHOS-UHFFFAOYSA-N 0 0 438.516 4.526 1 0 IJAFRN COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc43)ccc21 ZINC000029133907 563076036 /nfs/dbraw/zinc/07/60/36/563076036.db2.gz LYFBDMFXIXDJSD-UHFFFAOYSA-N 0 0 432.476 4.574 1 0 IJAFRN COc1cc2c(cc1OC)-c1cc(Nc3ccc(C)c(Cl)c3Cl)nc(=O)n1CC2 ZINC000029246840 563077233 /nfs/dbraw/zinc/07/72/33/563077233.db2.gz CXEJKNDLFXHTHR-UHFFFAOYSA-N 0 0 432.307 4.842 1 0 IJAFRN Cc1c(C(=O)c2ccc3ccccc3c2)c2cccc3c2n1[C@H](CN1CCOCC1)CO3 ZINC000031356833 563083206 /nfs/dbraw/zinc/08/32/06/563083206.db2.gz YIZIGGXNFRIVFS-JOCHJYFZSA-N 0 0 426.516 4.600 1 0 IJAFRN CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]2(C)C2=C1COC2=O ZINC000033835435 563084890 /nfs/dbraw/zinc/08/48/90/563084890.db2.gz LOCDSBKFSVHNIV-XPSVZDKBSA-N 0 0 444.612 4.811 1 0 IJAFRN COc1ccc(F)cc1C(C)(C)C[C@@](O)(CN1CCOc2ccccc21)C(F)(F)F ZINC000034633700 563086630 /nfs/dbraw/zinc/08/66/30/563086630.db2.gz IDCRMONFSJJBMN-OAQYLSRUSA-N 0 0 427.438 4.694 1 0 IJAFRN O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCc1ccc2no[n+]([O-])c2c1 ZINC000034642817 563086800 /nfs/dbraw/zinc/08/68/00/563086800.db2.gz MVHUGLMCRAZOGV-UHFFFAOYSA-N 0 0 444.274 4.798 1 0 IJAFRN COc1ccccc1-n1c(=O)c2ccccc2nc1[C@H](C)N(C)C(=O)Nc1ccccc1F ZINC000035072438 563089169 /nfs/dbraw/zinc/08/91/69/563089169.db2.gz VWDQONXSWSXZKC-INIZCTEOSA-N 0 0 446.482 4.758 1 0 IJAFRN CCc1nc(Cl)c(C2C(C(=O)OC(C)(C)C)=C(C)NC(C)=C2C(=O)OC(C)(C)C)[nH]1 ZINC000035861623 563090182 /nfs/dbraw/zinc/09/01/82/563090182.db2.gz BCQJXPFAFQSNHF-UHFFFAOYSA-N 0 0 437.968 4.544 1 0 IJAFRN CCc1ccc(-n2cnc3c(sc4nccc(N(C)CCc5ccccn5)c43)c2=O)cc1 ZINC000036159447 563091376 /nfs/dbraw/zinc/09/13/76/563091376.db2.gz HXMIBQAMESFQGX-UHFFFAOYSA-N 0 0 441.560 4.632 1 0 IJAFRN CN(c1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1)S(C)(=O)=O ZINC000038149548 563096485 /nfs/dbraw/zinc/09/64/85/563096485.db2.gz HRBRCSKTQVXFPJ-UHFFFAOYSA-N 0 0 437.565 4.694 1 0 IJAFRN Cc1cccc(Nc2ncnc3c2CN(C(=O)c2ccc(N(C)C)c4ccccc24)CC3)c1 ZINC000039267392 563099072 /nfs/dbraw/zinc/09/90/72/563099072.db2.gz NLZNBHHZQRBJRU-UHFFFAOYSA-N 0 0 437.547 4.946 1 0 IJAFRN COc1cccc(CN2CCO[C@]3(C2)CC(C)(C)Oc2ccc(Br)cc23)c1 ZINC000040380494 563099684 /nfs/dbraw/zinc/09/96/84/563099684.db2.gz LZOKTHFWRLBESP-QFIPXVFZSA-N 0 0 432.358 4.747 1 0 IJAFRN COc1cc(/C=C/C(=O)O[C@H]2CC(C)=CC[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc(OC)c1O ZINC000040392889 563100029 /nfs/dbraw/zinc/10/00/29/563100029.db2.gz QMGDIQQBIFYYLY-YTVZXFBLSA-N 0 0 444.568 4.878 1 0 IJAFRN COc1ccc(-c2c(C(=O)NN3CCCCC3)cnn2-c2ccc(Cl)cc2Cl)cc1 ZINC000040404427 563101158 /nfs/dbraw/zinc/10/11/58/563101158.db2.gz OJZYJSOKAVJRNE-UHFFFAOYSA-N 0 0 445.350 4.985 1 0 IJAFRN CN1c2ccc(Cl)cc2C(=O)N[C@H](Cc2ccc(-c3ccccc3Cl)cc2)C1=O ZINC000040565136 563104792 /nfs/dbraw/zinc/10/47/92/563104792.db2.gz VKQFLDDOVDHRTP-HXUWFJFHSA-N 0 0 425.315 4.978 1 0 IJAFRN CCCC(CCC)C(=O)OC[C@@]1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1 ZINC000040835163 563107166 /nfs/dbraw/zinc/10/71/66/563107166.db2.gz DTHLMXROKZFFLP-OIOSCTRGSA-N 0 0 428.447 4.526 1 0 IJAFRN CC(C)Oc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3cccc(F)c3)cc2)ccc1C(=O)[O-] ZINC000040862223 563108291 /nfs/dbraw/zinc/10/82/91/563108291.db2.gz AQZDSTWRVHDELC-DEOSSOPVSA-N 0 0 437.511 4.844 1 0 IJAFRN C[C@@H](CC(=O)OC[C@@]1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1)CC(C)(C)C ZINC000040866303 563108800 /nfs/dbraw/zinc/10/88/00/563108800.db2.gz VFIBVURZVVUFSM-XLWCSTDLSA-N 0 0 426.912 4.546 1 0 IJAFRN C[C@H](CC(=O)OC[C@@]1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1)CC(C)(C)C ZINC000040872605 563109036 /nfs/dbraw/zinc/10/90/36/563109036.db2.gz KQBXPHLAUJPGBA-KUQRYWDXSA-N 0 0 426.912 4.546 1 0 IJAFRN CC[C@@H](Nc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)c1cc(F)cc(F)c1 ZINC000040873647 563109209 /nfs/dbraw/zinc/10/92/09/563109209.db2.gz VYNNVKYGDFKCFE-OAHLLOKOSA-N 0 0 433.484 4.531 1 0 IJAFRN CCCC[C@H](/C=C1/C[C@@](CO)(COC(=O)c2ccc(C(F)(F)F)cc2)OC1=O)CC ZINC000040891689 563109886 /nfs/dbraw/zinc/10/98/86/563109886.db2.gz DFKOVQVZRMOBBJ-CTXCMQQJSA-N 0 0 428.447 4.683 1 0 IJAFRN COc1ccc(NC(=O)c2cc3ccc(OCc4ccccc4)c(C)c3oc2=O)cc1OC ZINC000040893405 563110172 /nfs/dbraw/zinc/11/01/72/563110172.db2.gz YOIOPTJWYLETKR-UHFFFAOYSA-N 0 0 445.471 4.950 1 0 IJAFRN O=C([O-])c1cc(Oc2cccc(CC[NH2+]C[C@H](O)c3cccc(Cl)c3)c2)ccc1F ZINC000040952120 563114098 /nfs/dbraw/zinc/11/40/98/563114098.db2.gz HJLPBBXICRRIRP-QFIPXVFZSA-N 0 0 429.875 4.835 1 0 IJAFRN O=c1c2c(ccnc2C(F)(F)F)nc(-c2cccc(F)c2O)n1CCc1ccccc1 ZINC000043014188 563116728 /nfs/dbraw/zinc/11/67/28/563116728.db2.gz 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COc1cccc([C@H](O)CNc2ccnc(Nc3cccc(-c4csc(C)n4)c3)n2)c1 ZINC000045229100 563125865 /nfs/dbraw/zinc/12/58/65/563125865.db2.gz ZIZIJGNXLBSXIY-OAQYLSRUSA-N 0 0 433.537 4.806 1 0 IJAFRN CC(C)c1ccc(Nc2nc(NCCc3c[nH]cn3)nc(NCc3ccccc3)n2)cc1 ZINC000045230362 563126106 /nfs/dbraw/zinc/12/61/06/563126106.db2.gz YLBGNDZYDLAMNI-UHFFFAOYSA-N 0 0 428.544 4.728 1 0 IJAFRN COc1ccc(-c2nc(-c3cccnc3)oc2Sc2nnc(C)s2)c(OC)c1OC ZINC000045287459 563128471 /nfs/dbraw/zinc/12/84/71/563128471.db2.gz LOUPOJTZBIVJMQ-UHFFFAOYSA-N 0 0 442.522 4.741 1 0 IJAFRN CNc1nc2cc(C)ccc2c(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)n1 ZINC000045316051 563129871 /nfs/dbraw/zinc/12/98/71/563129871.db2.gz GXJWTRQQFNHPOC-UHFFFAOYSA-N 0 0 432.915 4.893 1 0 IJAFRN C[C@@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NC1CCCCC1 ZINC000045323437 563130678 /nfs/dbraw/zinc/13/06/78/563130678.db2.gz GPQAPRCUBPGOJW-CYBMUJFWSA-N 0 0 435.351 4.933 1 0 IJAFRN O=C(Nc1nonc1NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 ZINC000045374769 563133615 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CCCC[C@H](CC)C(=O)OC[C@]1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1 ZINC000040872778 563109035 /nfs/dbraw/zinc/10/90/35/563109035.db2.gz DEHXPTHBXHHSTK-FGTRLDIDSA-N 0 0 428.447 4.526 1 0 IJAFRN CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)Nc1cccc2ccccc21 ZINC000040876948 563109469 /nfs/dbraw/zinc/10/94/69/563109469.db2.gz UNRXGNOJIBIVKP-JOCHJYFZSA-N 0 0 444.491 4.591 1 0 IJAFRN COc1cc2cccnc2c(N[C@@H](C)CCCN2C(=O)[C@@H](Cc3ccccc3)NC2(C)C)c1 ZINC000043010822 563116469 /nfs/dbraw/zinc/11/64/69/563116469.db2.gz MGVINWJWAYADAY-YADARESESA-N 0 0 446.595 4.603 1 0 IJAFRN COc1ccc(-n2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)c3ccc(OC)cc32)cc1 ZINC000043071187 563118063 /nfs/dbraw/zinc/11/80/63/563118063.db2.gz ZZLPTNJZACSKDT-UHFFFAOYSA-N 0 0 447.487 4.905 1 0 IJAFRN CCOC(=O)c1cnn2c1nccc2-c1cccc(NC(=O)Nc2cccc(Cl)c2)c1 ZINC000043079762 563118490 /nfs/dbraw/zinc/11/84/90/563118490.db2.gz HHIARXWMNWOFMV-UHFFFAOYSA-N 0 0 435.871 4.870 1 0 IJAFRN CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)CC1 ZINC000043193893 563119272 /nfs/dbraw/zinc/11/92/72/563119272.db2.gz JNDKXAHVDASAGF-UHFFFAOYSA-N 0 0 434.462 4.516 1 0 IJAFRN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(Nc2ccccc2)n1 ZINC000045189832 563123336 /nfs/dbraw/zinc/12/33/36/563123336.db2.gz LFDZCMKRRBUVJO-QFIPXVFZSA-N 0 0 443.576 4.930 1 0 IJAFRN Oc1ccc(Br)cc1[C@@H](O)C[NH2+]Cc1ccccc1OCc1ccccc1 ZINC000045194454 563124173 /nfs/dbraw/zinc/12/41/73/563124173.db2.gz WXRCWZYCAIMTPJ-NRFANRHFSA-N 0 0 428.326 4.557 1 0 IJAFRN C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000045245453 563126550 /nfs/dbraw/zinc/12/65/50/563126550.db2.gz QPKLPSPOUSTGLV-RBUKOAKNSA-N 0 0 441.539 4.560 1 0 IJAFRN O=C(/C=C/c1ccc(F)cc1)Nc1ccc(-c2nc3ccc(-n4cccn4)cc3n2O)cc1 ZINC000045284894 563128106 /nfs/dbraw/zinc/12/81/06/563128106.db2.gz XYPKFUFRMDKWJA-YIXHJXPBSA-N 0 0 439.450 4.917 1 0 IJAFRN Cn1cnc(CCNC(=O)c2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)c1 ZINC000045335066 563131199 /nfs/dbraw/zinc/13/11/99/563131199.db2.gz AJPUXQKGXWLEHH-UHFFFAOYSA-N 0 0 427.533 4.664 1 0 IJAFRN CCCCNC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(Br)cc1 ZINC000045498714 563134743 /nfs/dbraw/zinc/13/47/43/563134743.db2.gz GXBKFDSPOYVHTA-NRFANRHFSA-N 0 0 447.373 4.924 1 0 IJAFRN O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c32)cc1)Nc1cccc(OC(F)(F)F)c1 ZINC000045506164 563134819 /nfs/dbraw/zinc/13/48/19/563134819.db2.gz YGLRBKJUBLFROV-UHFFFAOYSA-N 0 0 445.357 4.586 1 0 IJAFRN C[C@H]1CN(C(=O)c2ccc(-c3ccccc3F)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1 ZINC000049033744 563136043 /nfs/dbraw/zinc/13/60/43/563136043.db2.gz MESZSUFNQDICOD-SFHVURJKSA-N 0 0 441.506 4.961 1 0 IJAFRN O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2ccccc2Cl)c1 ZINC000049048442 563136759 /nfs/dbraw/zinc/13/67/59/563136759.db2.gz UPQPUHQJXSUQIV-UHFFFAOYSA-N 0 0 439.306 4.758 1 0 IJAFRN COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 ZINC000061923238 563149495 /nfs/dbraw/zinc/14/94/95/563149495.db2.gz CDKNJCTWOIKHJC-WIOPSUGQSA-N 0 0 428.532 4.541 3 0 IJAFRN COc1ccccc1CNc1nc2ccsc2c(NCc2ccc(NC(C)=O)cc2)n1 ZINC000061925676 563149733 /nfs/dbraw/zinc/14/97/33/563149733.db2.gz KKVLVOBZXAQBIA-UHFFFAOYSA-N 0 0 433.537 4.883 3 0 IJAFRN [NH3+][C@@H](Cc1ccc(C(F)(F)F)cc1)c1csc([N-]c2nccc(C(F)(F)F)n2)n1 ZINC000061926243 563149898 /nfs/dbraw/zinc/14/98/98/563149898.db2.gz DRDVQMIHMJPJLH-NSHDSACASA-N 0 0 433.381 4.957 3 0 IJAFRN COc1cc(/C=C/c2cc(/C=C/c3ccc(OC(C)=O)c(OC)c3)on2)ccc1OC(C)=O ZINC000064415751 563152891 /nfs/dbraw/zinc/15/28/91/563152891.db2.gz QMPKXTXVAYPJAK-NXZHAISVSA-N 0 0 449.459 4.883 1 0 IJAFRN COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)c(Br)cc1OC(C)=O ZINC000064447787 563153342 /nfs/dbraw/zinc/15/33/42/563153342.db2.gz SWISDCZTOHILMB-UHFFFAOYSA-N 0 0 448.357 4.539 1 0 IJAFRN O=C1OC2(CN1c1ccccn1)CCC(CNc1ccc(-c3ccccc3F)nn1)CC2 ZINC000064528344 563154762 /nfs/dbraw/zinc/15/47/62/563154762.db2.gz BYWYZNWKQNNHKX-UHFFFAOYSA-N 0 0 433.487 4.675 1 0 IJAFRN Cc1ccccc1N1CCN(CCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)CC1 ZINC000066079975 563157944 /nfs/dbraw/zinc/15/79/44/563157944.db2.gz YGEGSZWSZAAQKM-UHFFFAOYSA-N 0 0 440.543 4.969 1 0 IJAFRN CN(C)c1ccc(-c2nnc(Nc3nc4ccccc4c(=O)n3-c3ccccc3)s2)cc1 ZINC000066252047 563160114 /nfs/dbraw/zinc/16/01/14/563160114.db2.gz JOPGQLFAQSKJIC-UHFFFAOYSA-N 0 0 440.532 4.714 1 0 IJAFRN Cc1ccc(C)n1-c1c(C)c(C(=O)NCCCCCO)nn1-c1ccc(Cl)cc1Cl ZINC000066259436 563160480 /nfs/dbraw/zinc/16/04/80/563160480.db2.gz RRKHFMZRDDPEFW-UHFFFAOYSA-N 0 0 449.382 4.787 1 0 IJAFRN COc1cc(/C=C2\CCCN3C[C@H](c4ccc(F)cc4)CON=C23)ccc1-n1cnc(C)c1 ZINC000068205892 563161331 /nfs/dbraw/zinc/16/13/31/563161331.db2.gz NODMPVOFKZYCDL-ATEMXAKRSA-N 0 0 446.526 4.935 1 0 IJAFRN COc1cc(Br)cc([C@H]2c3ccc4ccccc4c3NC3=COC(=O)C32)c1O ZINC000071295249 563161603 /nfs/dbraw/zinc/16/16/03/563161603.db2.gz QJLZLUDWPKBHKU-GOSISDBHSA-N 0 0 438.277 4.685 1 0 IJAFRN COc1ccc(COc2ccc(CCC(=O)C[C@@H](O)CCc3cccnc3)cc2OC)cc1 ZINC000071341609 563162626 /nfs/dbraw/zinc/16/26/26/563162626.db2.gz GBPCKYFGEYQGEZ-DEOSSOPVSA-N 0 0 449.547 4.563 1 0 IJAFRN O=S1(=O)c2ccc(Br)cc2OC[C@@H](c2ccccc2)N1Cc1ccccc1 ZINC000072136694 563164189 /nfs/dbraw/zinc/16/41/89/563164189.db2.gz DTXGNYDCLVTHTM-IBGZPJMESA-N 0 0 444.350 4.774 1 0 IJAFRN O=C(Nc1ccccc1)N1C[C@H](C(=O)N2C=CCCC2)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072176178 563165581 /nfs/dbraw/zinc/16/55/81/563165581.db2.gz HRNWSAWUOFZVFE-NTKDMRAZSA-N 0 0 438.531 4.776 1 0 IJAFRN CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(C(F)(F)F)cc4)ncc3c2)ccn1 ZINC000082149104 563172985 /nfs/dbraw/zinc/17/29/85/563172985.db2.gz TVMDXCWYKITPSK-UHFFFAOYSA-N 0 0 439.397 4.939 1 0 IJAFRN O=C(CC1CCC2(CC1)Cc1ccccc1C(=O)O2)Nc1cnc(-c2ccccc2)cn1 ZINC000084631980 563174691 /nfs/dbraw/zinc/17/46/91/563174691.db2.gz KQQQQQJZYKEBPJ-UHFFFAOYSA-N 0 0 427.504 4.814 1 0 IJAFRN C[C@](O)(c1ccc(N(C2CCC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F ZINC000084711949 563177551 /nfs/dbraw/zinc/17/75/51/563177551.db2.gz DYTOJDIQEJWLBE-SFHVURJKSA-N 0 0 433.879 4.858 1 0 IJAFRN COc1cccc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)c1 ZINC000084730218 563178535 /nfs/dbraw/zinc/17/85/35/563178535.db2.gz ZJHPTJJPYYJHCT-UHFFFAOYSA-N 0 0 428.521 4.844 1 0 IJAFRN CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000084868399 563179992 /nfs/dbraw/zinc/17/99/92/563179992.db2.gz WLTFEENGLHNKSP-CHUJWHAUSA-N 0 0 436.677 4.525 1 0 IJAFRN O=C(Cc1cnn(-c2ccc(F)cc2)c1C(F)(F)F)NCc1ccc(F)cc1Cl ZINC000095565197 563183254 /nfs/dbraw/zinc/18/32/54/563183254.db2.gz YBRDBJZFAOYWET-UHFFFAOYSA-N 0 0 429.776 4.682 1 0 IJAFRN O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2ccc(F)cc2F)C1 ZINC000095565495 563183333 /nfs/dbraw/zinc/18/33/33/563183333.db2.gz KJYPXKJCSRFKKY-UHFFFAOYSA-N 0 0 442.775 4.552 1 0 IJAFRN O=C(NCc1ccccc1)[C@H](c1ccccc1)n1c(=O)c(-c2ccco2)nc2ccccc21 ZINC000095567167 563183651 /nfs/dbraw/zinc/18/36/51/563183651.db2.gz UNGGSKKLRRXJRQ-VWLOTQADSA-N 0 0 435.483 4.562 3 0 IJAFRN Cc1ccc(-c2cc3nc(-c4ccco4)cc(N4CCN(Cc5ccoc5)CC4)n3n2)cc1 ZINC000095567433 563183762 /nfs/dbraw/zinc/18/37/62/563183762.db2.gz DJLHRZNYEFTLQE-UHFFFAOYSA-N 0 0 439.519 4.880 3 0 IJAFRN Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1 ZINC000095571191 563184425 /nfs/dbraw/zinc/18/44/25/563184425.db2.gz MBCAGCKCHMKKHL-UHFFFAOYSA-N 0 0 428.911 4.890 1 0 IJAFRN COc1ccc(C(=O)Nc2ccc(C(C)=O)cc2)cc1C(=O)Nc1ccc(C(C)=O)cc1 ZINC000095573735 563185139 /nfs/dbraw/zinc/18/51/39/563185139.db2.gz RCFYDOTWXGDJDU-UHFFFAOYSA-N 0 0 430.460 4.605 1 0 IJAFRN COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@H](CO)N3C)cc1 ZINC000095600586 563192665 /nfs/dbraw/zinc/19/26/65/563192665.db2.gz SWNPATJGLZBUQO-HRNNMHKYSA-N 0 0 449.595 4.578 1 0 IJAFRN CC(C)c1cc(Cn2c3ccccc3c(=O)n2[C@@H](C)Cn2cc(C3=CCCCC3)nn2)on1 ZINC000095600979 563192746 /nfs/dbraw/zinc/19/27/46/563192746.db2.gz HJCQUVVRSYXCAA-SFHVURJKSA-N 0 0 446.555 4.773 3 0 IJAFRN CC(C)(C)NC(=O)[C@@H](c1ccccc1F)n1c2ccccc2nc(-c2ccccc2)c1=O ZINC000095605156 563193875 /nfs/dbraw/zinc/19/38/75/563193875.db2.gz CJHULAXGNZAVBE-HSZRJFAPSA-N 0 0 429.495 4.707 3 0 IJAFRN CC[C@H](C)c1c(C(=O)NCc2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1 ZINC000096273286 563196855 /nfs/dbraw/zinc/19/68/55/563196855.db2.gz VCRKYFADLRBTDQ-HNNXBMFYSA-N 0 0 432.553 4.538 1 0 IJAFRN CN(CCOc1ccc([C@H]2SCCC(=O)N2Cc2ccccc2)cc1)c1ccccn1 ZINC000096906204 563197568 /nfs/dbraw/zinc/19/75/68/563197568.db2.gz GXOXOBCKAMWNEK-RUZDIDTESA-N 0 0 433.577 4.761 1 0 IJAFRN CC(C)C[C@H]1CC(=O)N([C@]2(C(=O)NC3CCCC3)CC[C@@H]3Cc4ccccc4C[C@H]3C2)C1 ZINC000248272877 569207634 /nfs/dbraw/zinc/20/76/34/569207634.db2.gz QXIPICBQAYJCPL-GXCDUKDASA-N 0 0 436.640 4.894 2 0 IJAFRN C[C@@H](CO)CCC(=O)[C@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118928399 571844354 /nfs/dbraw/zinc/84/43/54/571844354.db2.gz GDKGOXUWEBGZBY-ARAJKJRCSA-N 0 0 430.629 4.719 1 0 endogenous,in-man IJAFRN CC/C=C\C/C=C\C/C=C\CCCCC[C@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000096094956 717141011 /nfs/dbraw/zinc/14/10/11/717141011.db2.gz ZJZLUQLCVQGASB-QXOLUSHHSA-O 0 0 438.629 4.639 1 0 in-vitro IJAFRN CCCOc1c2c(cc3c1/C(=C/CC(C)C)C=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2 ZINC000085595054 291389488 /nfs/dbraw/zinc/38/94/88/291389488.db2.gz SOBGBCFVXHCSQK-DCINASHKSA-N 0 0 430.541 4.819 1 0 biogenic,in-vitro IJAFRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 ZINC000095914934 291392861 /nfs/dbraw/zinc/39/28/61/291392861.db2.gz PZNPHSFXILSZTM-OERKBYOGSA-N 0 0 432.645 4.765 1 0 biogenic,in-vitro IJAFRN O=C(NCc1ccccc1)c1ccc(NC(=O)N2C[C@H]3CCCN3c3ccccc32)cc1 ZINC000008610237 132288028 /nfs/dbraw/zinc/28/80/28/132288028.db2.gz MJNWRHPCAJXJNN-JOCHJYFZSA-N 0 0 426.520 4.638 1 0 aggregator IJAFRN O=C(Cc1cccs1)N(Cc1ccco1)[C@H](C(=O)NC1CCCC1)c1ccsc1 ZINC000001333664 562921286 /nfs/dbraw/zinc/92/12/86/562921286.db2.gz CDQOAKSOJDBCLO-NRFANRHFSA-N 0 0 428.579 4.774 3 0 IJAFRN CCCCc1nc(-c2cncnc2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001543146 562922765 /nfs/dbraw/zinc/92/27/65/562922765.db2.gz OUTDEZDKZPHSNQ-UHFFFAOYSA-N 0 0 436.523 4.578 1 0 IJAFRN C[C@@H]1C[C@H](Nc2ccc(Br)cc2)N(C(=O)c2ccc(Br)cc2)O1 ZINC000001636389 562923475 /nfs/dbraw/zinc/92/34/75/562923475.db2.gz MXMGZFYTHNNJMN-BDJLRTHQSA-N 0 0 440.135 4.816 1 0 IJAFRN O=C(Nc1ccc2[nH]cc(CCc3ccncc3)c2c1)c1cc(F)cc(N2CCOCC2)c1 ZINC000003818635 562938674 /nfs/dbraw/zinc/93/86/74/562938674.db2.gz HIUFYIOMUILESI-UHFFFAOYSA-N 0 0 444.510 4.576 1 0 in-vivo IJAFRN COc1ccccc1OCCN1C[C@@H](COc2cccc3[nH]c4ccccc4c32)OC1=O ZINC000004352902 562943174 /nfs/dbraw/zinc/94/31/74/562943174.db2.gz WBCHXQLSBZVRIS-KRWDZBQOSA-N 0 0 432.476 4.608 1 0 IJAFRN COc1ccc2c(c1)c(N1CCCC1=O)c(C(=O)Nc1ccccc1C(F)(F)F)n2C ZINC000008592031 562952205 /nfs/dbraw/zinc/95/22/05/562952205.db2.gz IRSUYVVYZYKVIZ-UHFFFAOYSA-N 0 0 431.414 4.585 1 0 IJAFRN Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2[C@H](C)C(=O)Nc1cccc(Cl)c1C ZINC000008605135 562956642 /nfs/dbraw/zinc/95/66/42/562956642.db2.gz CWUYJAQTXZPVCA-MRXNPFEDSA-N 0 0 434.927 4.872 1 0 IJAFRN Nc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1 ZINC000011616878 562978869 /nfs/dbraw/zinc/97/88/69/562978869.db2.gz VYNIUBZKEWJOJP-RBBKRZOGSA-N 0 0 429.973 4.656 1 0 IJAFRN Cc1cnc(C)c(-c2cccc3c2O[C@H](CNC(=O)C2(c4ccc(Cl)cc4)CC2)C3)n1 ZINC000011976364 562980070 /nfs/dbraw/zinc/98/00/70/562980070.db2.gz UBZKESDABXLPSW-FQEVSTJZSA-N 0 0 433.939 4.565 1 0 IJAFRN CCCCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccc(Br)cc1 ZINC000013472859 562988134 /nfs/dbraw/zinc/98/81/34/562988134.db2.gz FORZBZGLKHGUCF-UHFFFAOYSA-N 0 0 433.394 4.942 1 0 IJAFRN CCCc1c(C(=O)OCC)c2c(ccc3c2CN2CCc4cc(OC)ccc4[C@H]2O3)n1C ZINC000013474848 562988817 /nfs/dbraw/zinc/98/88/17/562988817.db2.gz QHLINTGFIHRERO-RUZDIDTESA-N 0 0 434.536 4.765 1 0 IJAFRN COc1cc2[nH]c(-c3ccc4c(c3)[C@H](OC(=O)N(C)C)CC4)cc(=O)c2cc1-c1cnco1 ZINC000013487610 562989435 /nfs/dbraw/zinc/98/94/35/562989435.db2.gz OZVCYNCMBGLTRB-JOCHJYFZSA-N 0 0 445.475 4.544 1 0 IJAFRN CC(C)CCNC(=O)c1ccccc1-c1ccncc1CNC(=O)OCc1ccccc1 ZINC000013493177 562990832 /nfs/dbraw/zinc/99/08/32/562990832.db2.gz STJSBYJNUJPZHM-UHFFFAOYSA-N 0 0 431.536 4.951 1 0 IJAFRN COc1cccc(OC)c1NC(=O)c1ccc2[nH]c(=NC(=O)OC(C)(C)C)sc2c1 ZINC000013533870 562992259 /nfs/dbraw/zinc/99/22/59/562992259.db2.gz ZRLIOQZNBZXXDN-UHFFFAOYSA-N 0 0 429.498 4.913 1 0 IJAFRN CC(C)C(OC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1cccs1)C(C)C ZINC000013559106 562993654 /nfs/dbraw/zinc/99/36/54/562993654.db2.gz OYZIOIXOBKMGNB-IBGZPJMESA-N 0 0 436.618 4.679 1 0 IJAFRN CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C1CCCCC1 ZINC000013559126 562993704 /nfs/dbraw/zinc/99/37/04/562993704.db2.gz LZWUQKXHVUHBBN-IBGZPJMESA-N 0 0 448.608 4.862 1 0 IJAFRN Cc1cc(=O)c(Oc2ccc(OC(F)(F)F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1 ZINC000013581203 562994566 /nfs/dbraw/zinc/99/45/66/562994566.db2.gz KKQSTHNEWWOUJM-UHFFFAOYSA-N 0 0 440.395 4.710 1 0 IJAFRN CCC[C@@H](COC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1Cl ZINC000013582793 562994792 /nfs/dbraw/zinc/99/47/92/562994792.db2.gz WUGHUPVRXDBFKH-AWEZNQCLSA-N 0 0 425.360 4.921 1 0 IJAFRN COc1ccc(-c2c(Cl)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1Cl ZINC000013588366 562995880 /nfs/dbraw/zinc/99/58/80/562995880.db2.gz DDYVVYNBYUKCPR-UHFFFAOYSA-N 0 0 448.278 4.591 1 0 IJAFRN O=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1 ZINC000013601718 562996823 /nfs/dbraw/zinc/99/68/23/562996823.db2.gz NVGAHZIIMBGMBF-JOCHJYFZSA-N 0 0 446.869 4.506 1 0 IJAFRN c1nc2cc(-c3c4n(nc3-c3ccccn3)CCC4)ccc2n1CCCO[C@@H]1CCCCO1 ZINC000013684208 563001116 /nfs/dbraw/zinc/00/11/16/563001116.db2.gz VTPAYYPWGCIXCD-XMMPIXPASA-N 0 0 443.551 4.841 1 0 IJAFRN O=C(CC[C@H](c1ccccc1)C(F)(F)F)N1[C@H](C(=O)N2CCCC2)C[C@@H]2CCCC[C@@H]21 ZINC000013756446 563004493 /nfs/dbraw/zinc/00/44/93/563004493.db2.gz QXEJYPZFGDPVNU-WOZUAGRISA-N 0 0 436.518 4.895 1 0 IJAFRN CCCC(=O)O[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 ZINC000013761344 563005107 /nfs/dbraw/zinc/00/51/07/563005107.db2.gz LYTDMCVOIIYDML-SFHVURJKSA-N 0 0 444.549 4.792 1 0 IJAFRN CCOC(=O)OC[C@@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc2oc(=O)cc(C)c2c1 ZINC000013783041 563006950 /nfs/dbraw/zinc/00/69/50/563006950.db2.gz SPJFYKLOOCXPLT-PMVMPFDFSA-N 0 0 436.460 4.718 1 0 IJAFRN O=C(Cc1ccccc1Oc1ccccc1)N1CCN(Cc2c[nH]cn2)c2ccccc2C1 ZINC000013803050 563008069 /nfs/dbraw/zinc/00/80/69/563008069.db2.gz XATUCUFFSFYWEE-UHFFFAOYSA-N 0 0 438.531 4.794 1 0 IJAFRN COc1cc(CCc2ccc(C3=Nc4ccccc4C4=NCCN43)cc2)cc(OC)c1OC ZINC000013833383 563011782 /nfs/dbraw/zinc/01/17/82/563011782.db2.gz CCPSTUWAXIXYDR-UHFFFAOYSA-N 0 0 441.531 4.652 1 0 IJAFRN CC(C)O[P@](=O)([O-])COc1ccc(C[C@@H](C)[NH2+]C[C@H](O)c2cccc(Cl)c2)cc1 ZINC000013907855 563013919 /nfs/dbraw/zinc/01/39/19/563013919.db2.gz SXCAXFFQCFPMNM-IERDGZPVSA-N 0 0 441.892 4.541 1 0 IJAFRN CC(=O)Nc1nc2c(cccc2Oc2cc(N3CCC(C(F)(F)F)CC3)ncn2)s1 ZINC000014974152 563016712 /nfs/dbraw/zinc/01/67/12/563016712.db2.gz DIEWRDPAJIXNPT-UHFFFAOYSA-N 0 0 437.447 4.616 1 0 IJAFRN CCCCCc1ccc(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1 ZINC000026293459 563030962 /nfs/dbraw/zinc/03/09/62/563030962.db2.gz QUXRVQIJSVAHFA-SANMLTNESA-N 0 0 439.559 4.989 1 0 IJAFRN CC(C)n1cnc2c1nc(N1CCCC[C@@H]1CCO)nc2NCc1ccc2ccccc2c1 ZINC000026404957 563031926 /nfs/dbraw/zinc/03/19/26/563031926.db2.gz WIWQGZFRTDZKMC-JOCHJYFZSA-N 0 0 444.583 4.914 1 0 IJAFRN O=C1NC(=O)C(=Cc2ccc(OC[C@@H]3CCCN3c3ccc4ccccc4n3)cc2)S1 ZINC000026576324 563033645 /nfs/dbraw/zinc/03/36/45/563033645.db2.gz JIBLNZSJYOASMR-SBGXLDQMSA-N 0 0 431.517 4.607 1 0 IJAFRN Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)[O-])[NH+]2CCCCC2)cc1 ZINC000026838479 563037439 /nfs/dbraw/zinc/03/74/39/563037439.db2.gz OOIAMNFVAVSNRP-DEOSSOPVSA-N 0 0 434.536 4.753 1 0 IJAFRN CN1c2ccc(Cl)cc2C(c2ccc(O)cc2)=N[C@@H](Cc2ccc(F)c(F)c2)C1=O ZINC000026993766 563038819 /nfs/dbraw/zinc/03/88/19/563038819.db2.gz LJJOUJDXOHPAGX-FQEVSTJZSA-N 0 0 426.850 4.749 1 0 IJAFRN C[C@]12CC[C@H]3[C@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1C[C@H]1O[C@@H](c3ccco3)O[C@]12C(=O)CF ZINC000026997506 563038901 /nfs/dbraw/zinc/03/89/01/563038901.db2.gz VJKRBRUNEOHPBS-DOACURFCSA-N 0 0 428.500 4.723 1 0 IJAFRN C[C@]1(c2ccco2)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@@H]4CC[C@]3(C)[C@]2(C(=O)CF)O1 ZINC000027074619 563038963 /nfs/dbraw/zinc/03/89/63/563038963.db2.gz FYEMQBVLVLEODL-WXHORGIDSA-N 0 0 442.527 4.897 1 0 IJAFRN CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(C)(C)[C@@H]1SC(=O)c1ccccc1 ZINC000027411045 563041895 /nfs/dbraw/zinc/04/18/95/563041895.db2.gz QUMQORUHTNABBO-CEXWTWQISA-N 0 0 431.598 4.698 1 0 IJAFRN O=C1CCc2ccc(OCCCCN3CCN(c4c(Cl)cccc4Cl)CC3)cc2N1 ZINC000027731756 563046233 /nfs/dbraw/zinc/04/62/33/563046233.db2.gz WXSXFICUGLNVOM-UHFFFAOYSA-N 0 0 448.394 4.859 1 0 IJAFRN CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)[C@@H](Cc1nn[nH]n1)c1ccccc1-2 ZINC000027743519 563046626 /nfs/dbraw/zinc/04/66/26/563046626.db2.gz DYYWUYUUDYPWON-QFIPXVFZSA-N 0 0 435.535 4.527 1 0 IJAFRN O=C(COc1ccc(C(=O)Nc2cccc(F)c2)c2ccccc12)Nc1ccc(O)cc1 ZINC000028360976 563053474 /nfs/dbraw/zinc/05/34/74/563053474.db2.gz YZHFFFVVOANGLQ-UHFFFAOYSA-N 0 0 430.435 4.954 1 0 IJAFRN c1ccc(CO[C@H]2OC[C@H](Cc3ccc4c(c3)OCO4)[C@@H]2Cc2ccc3c(c2)OCO3)cc1 ZINC000028369920 563053777 /nfs/dbraw/zinc/05/37/77/563053777.db2.gz XOAMOIWHAXNEGT-BERHBOFZSA-N 0 0 446.499 4.735 1 0 IJAFRN COc1cc2cccnc2c(N[C@@H](C)CCCN2C(=O)[C@H](C(C)C)NC23CCCCC3)c1 ZINC000028521291 563056004 /nfs/dbraw/zinc/05/60/04/563056004.db2.gz QFPIRWJIBKHXNV-CVDCTZTESA-N 0 0 438.616 4.941 1 0 IJAFRN CC(C)(C[C@](O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1 ZINC000028525197 563056701 /nfs/dbraw/zinc/05/67/01/563056701.db2.gz OZBSREXZWADXQE-HHHXNRCGSA-N 0 0 429.516 4.637 1 0 IJAFRN O=c1c2c([O-])nsc2n(C2CC2)c2cc(-c3cncc([C@@H]4CCCC[NH2+]4)c3)c(F)cc12 ZINC000028569582 563058876 /nfs/dbraw/zinc/05/88/76/563058876.db2.gz JWMUMIGYFFWLMX-SFHVURJKSA-N 0 0 436.512 4.667 1 0 IJAFRN CC(=O)NCc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F ZINC000028711194 563062730 /nfs/dbraw/zinc/06/27/30/563062730.db2.gz QSBVMKCHOMJCFO-UHFFFAOYSA-N 0 0 427.401 4.944 1 0 IJAFRN COc1ccc2[nH]cc(Cc3nn4c(nnc4-c4cc(OC)ccc4Cl)s3)c2c1 ZINC000028712882 563062986 /nfs/dbraw/zinc/06/29/86/563062986.db2.gz WOPKVYPFNJYBCM-UHFFFAOYSA-N 0 0 425.901 4.596 1 0 IJAFRN O=C(CCc1cccnc1)N1CCC(NC(=O)C(C2CCCCC2)C2CCCCC2)CC1 ZINC000028818782 563065083 /nfs/dbraw/zinc/06/50/83/563065083.db2.gz WDBBNPOSDKAYQZ-UHFFFAOYSA-N 0 0 439.644 4.898 1 0 IJAFRN CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCc3ccccc3)cc2)c1 ZINC000028822747 563065737 /nfs/dbraw/zinc/06/57/37/563065737.db2.gz SEAZTZMUWJVBFD-UHFFFAOYSA-N 0 0 425.488 4.821 1 0 IJAFRN COc1ccc2c(OC)c(NC(=O)c3ccc(OC)c(CC=C(C)C)c3)c(=O)oc2c1C ZINC000028868723 563067387 /nfs/dbraw/zinc/06/73/87/563067387.db2.gz ZQBLAZUHYBGNPK-UHFFFAOYSA-N 0 0 437.492 4.888 1 0 IJAFRN COc1ccc(CNc2nc3c(ncn3Cc3ccc(OC)cc3)c(-c3ccco3)n2)cc1 ZINC000028877735 563067683 /nfs/dbraw/zinc/06/76/83/563067683.db2.gz GBVKSIZZRUIVNM-UHFFFAOYSA-N 0 0 441.491 4.764 1 0 IJAFRN C[N@H+](CCOc1ccc(-c2cccc(Cl)c2)cc1C(=O)c1cccs1)CC(=O)[O-] ZINC000028958283 563070534 /nfs/dbraw/zinc/07/05/34/563070534.db2.gz XPLJBOAKCDPYPJ-UHFFFAOYSA-N 0 0 429.925 4.695 1 0 IJAFRN CC(C)Cc1ccc(CN2CC[C@@H](NS(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 ZINC000028959595 563070647 /nfs/dbraw/zinc/07/06/47/563070647.db2.gz GQIBVADLCVTCPJ-LJQANCHMSA-N 0 0 441.424 4.745 1 0 IJAFRN Cc1cc(NC(=O)C2CCOCC2)nn1Cc1cc(Cl)ccc1OCc1ccccc1 ZINC000029042616 563072259 /nfs/dbraw/zinc/07/22/59/563072259.db2.gz RYQLRSPJKFCAKB-UHFFFAOYSA-N 0 0 439.943 4.837 1 0 IJAFRN CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(F)cc2)n2c1SCC2 ZINC000029218080 563076821 /nfs/dbraw/zinc/07/68/21/563076821.db2.gz NJBLAABALXHECX-UHFFFAOYSA-N 0 0 449.548 4.669 1 0 IJAFRN Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCN(C(=O)OCc1ccccc1)C2 ZINC000029568485 563082821 /nfs/dbraw/zinc/08/28/21/563082821.db2.gz GULCAVRIFKAGBA-UHFFFAOYSA-N 0 0 426.925 4.910 1 0 IJAFRN CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12 ZINC000034025198 563085352 /nfs/dbraw/zinc/08/53/52/563085352.db2.gz XOWMGPADTDPJHZ-RGJOZELMSA-N 0 0 428.594 4.708 1 0 IJAFRN 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C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O ZINC000040566947 563104989 /nfs/dbraw/zinc/10/49/89/563104989.db2.gz HTBCIOACXYNFLJ-KNQFCDCNSA-N 0 0 448.559 4.522 1 0 IJAFRN CC(C)(C)OC(=O)C1=C(N2CCCC2)[C@@H]2c3ccccc3S[C@]12C(=O)OC(C)(C)C ZINC000040764000 563106499 /nfs/dbraw/zinc/10/64/99/563106499.db2.gz GRPTXKXXBXTROF-XDHUDOTRSA-N 0 0 429.582 4.662 1 0 IJAFRN CC(C)Oc1cc(-c2ccc(OCC[NH2+]C[C@H](O)c3ccccc3)cc2)ccc1C(=O)[O-] ZINC000040862754 563108418 /nfs/dbraw/zinc/10/84/18/563108418.db2.gz HNRGQQGBWULWOO-DEOSSOPVSA-N 0 0 435.520 4.541 1 0 IJAFRN CCCCN1CCN(c2nc3c(cccc3S(=O)(=O)c3cccc4ccccc43)o2)CC1 ZINC000040863424 563108475 /nfs/dbraw/zinc/10/84/75/563108475.db2.gz SSPHHUZKUKGDFC-UHFFFAOYSA-N 0 0 449.576 4.736 1 0 IJAFRN C[C@H](CC(=O)OC[C@]1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1)CC(C)(C)C ZINC000040872601 563109022 /nfs/dbraw/zinc/10/90/22/563109022.db2.gz KQBXPHLAUJPGBA-YIIXJSOISA-N 0 0 426.912 4.546 1 0 IJAFRN CC(=O)Nc1cccc2c(Oc3cncc(Nc4ccc5c(c4)C(=O)OC5)n3)cccc12 ZINC000040977321 563115500 /nfs/dbraw/zinc/11/55/00/563115500.db2.gz ZGVRPYHMLAOXSC-UHFFFAOYSA-N 0 0 426.432 4.795 1 0 IJAFRN CC(C)c1c(Cc2c(F)cccc2F)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O ZINC000040980239 563115578 /nfs/dbraw/zinc/11/55/78/563115578.db2.gz FIWRPHRLXMMZEM-UHFFFAOYSA-N 0 0 432.467 4.876 1 0 IJAFRN CC(C)(C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccccc1 ZINC000043066399 563117870 /nfs/dbraw/zinc/11/78/70/563117870.db2.gz CQCWQIFPBGCQQM-UHFFFAOYSA-N 0 0 427.548 4.565 1 0 IJAFRN O=C1C=C(OCc2cccc(Cl)c2)C=C2OC(c3ccc4c(c3)OCO4)C(=O)C(O)=C12 ZINC000043120081 563118744 /nfs/dbraw/zinc/11/87/44/563118744.db2.gz RLDACGCZSLOROC-UHFFFAOYSA-N 0 0 438.819 4.832 1 0 IJAFRN Cc1ccc(-c2ncnc3[nH]cnc32)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 ZINC000043203319 563119563 /nfs/dbraw/zinc/11/95/63/563119563.db2.gz UGRDXUPKHPRFPG-UHFFFAOYSA-N 0 0 436.475 4.555 1 0 IJAFRN C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000045245456 563126560 /nfs/dbraw/zinc/12/65/60/563126560.db2.gz 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4.801 1 0 IJAFRN O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3ccco3)n2)CC1 ZINC000052584411 563140801 /nfs/dbraw/zinc/14/08/01/563140801.db2.gz CCUGUSMEABKPDB-UHFFFAOYSA-N 0 0 445.897 4.868 1 0 IJAFRN COc1cc([C@H]2N3CCC[C@@H]3C(=O)N2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC ZINC000058046470 563143237 /nfs/dbraw/zinc/14/32/37/563143237.db2.gz DWJWRXXUKHHESZ-UZLBHIALSA-N 0 0 437.323 4.529 3 0 IJAFRN COc1ccc(NC(=O)[C@]2(C)Cc3c(nccc3-c3cccc(C(F)(F)F)c3)O2)cn1 ZINC000061906090 563148491 /nfs/dbraw/zinc/14/84/91/563148491.db2.gz IIHNYQXFLQRCAS-NRFANRHFSA-N 0 0 429.398 4.503 3 0 IJAFRN Cc1ccc2nc3n(c(=O)c2c1)-c1cc2ccccc2cc1C(=O)N[C@H]3Cc1ccccc1 ZINC000061921357 563149221 /nfs/dbraw/zinc/14/92/21/563149221.db2.gz RFWPURPFRGJVFL-DEOSSOPVSA-N 0 0 431.495 4.875 3 0 IJAFRN CCC[C@H]1CN(c2ccc(Br)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OC)cc1 ZINC000061923250 563149475 /nfs/dbraw/zinc/14/94/75/563149475.db2.gz JZIPSMDGCLFCIG-MGPUTAFESA-N 0 0 445.357 4.866 3 0 IJAFRN O=C(C1CCCCC1)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccccc1 ZINC000061923910 563149673 /nfs/dbraw/zinc/14/96/73/563149673.db2.gz CINQELKUZLUFRY-DSITVLBTSA-N 0 0 448.542 4.540 3 0 IJAFRN CCc1nc2c(OCC(=O)c3ccc(F)cc3)cccn2c1N(C)C(=O)c1ccccc1F ZINC000061925624 563149748 /nfs/dbraw/zinc/14/97/48/563149748.db2.gz MONCKNORZBKKGF-UHFFFAOYSA-N 0 0 449.457 4.713 3 0 IJAFRN COc1ccc(-c2cnc3c(NC(C)=O)cc(-c4ccc(OC)c(OC)c4)cn23)cc1OC ZINC000061928676 563150354 /nfs/dbraw/zinc/15/03/54/563150354.db2.gz UFBKHSQSNDHQQX-UHFFFAOYSA-N 0 0 447.491 4.661 3 0 IJAFRN O=C(NCc1ccc(F)cc1)c1cc([C@@H]2CCCCN2C(=O)c2ccc(Cl)cc2)on1 ZINC000061929454 563150523 /nfs/dbraw/zinc/15/05/23/563150523.db2.gz PWAGPGLTMHKYAX-FQEVSTJZSA-N 0 0 441.890 4.765 3 0 IJAFRN CCCCN1c2ccc(C(F)(F)F)cc2S(=O)(=O)N(CCc2ccc(F)cc2)C1=O ZINC000061944752 563151094 /nfs/dbraw/zinc/15/10/94/563151094.db2.gz INUBTHOYMZKJGB-UHFFFAOYSA-N 0 0 444.450 4.818 3 0 IJAFRN O=C([O-])C1CC[NH+]([C@H]2CC[C@]3(C2)c2ccccc2Sc2ccc(F)cc2C3=O)CC1 ZINC000064446714 563153104 /nfs/dbraw/zinc/15/31/04/563153104.db2.gz GSUXFSXZSCBDQK-XDHUDOTRSA-N 0 0 425.525 4.760 1 0 IJAFRN CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C1CCOCC1 ZINC000064513254 563154239 /nfs/dbraw/zinc/15/42/39/563154239.db2.gz YXVYSQCRMCNWCY-UHFFFAOYSA-N 0 0 426.517 4.783 1 0 IJAFRN CCOC(=O)C1=C(C)N[C@@H](SC)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 ZINC000064528173 563154753 /nfs/dbraw/zinc/15/47/53/563154753.db2.gz ZFTSRGCCDAVOFN-ILBGXUMGSA-N 0 0 448.592 4.565 1 0 IJAFRN Cc1cc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccccc2F)n(Cc2ccc(F)cc2)n1 ZINC000066123761 563159368 /nfs/dbraw/zinc/15/93/68/563159368.db2.gz CWTXPFDKEPYCFI-NRFANRHFSA-N 0 0 447.489 4.511 1 0 IJAFRN COc1ccc([C@@H]2[C@@H](Cc3cccs3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000071330256 563162419 /nfs/dbraw/zinc/16/24/19/563162419.db2.gz ZWYPIGPVXXEPBX-DENIHFKCSA-N 0 0 439.533 4.729 1 0 IJAFRN Fc1cccc(-c2ccc3c(c2)CN(C(=S)NCCc2ccccc2)Cc2cnnn2-3)c1 ZINC000072138119 563164230 /nfs/dbraw/zinc/16/42/30/563164230.db2.gz JBXUEBMCBDDNQZ-UHFFFAOYSA-N 0 0 443.551 4.506 3 0 IJAFRN COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072172043 563165010 /nfs/dbraw/zinc/16/50/10/563165010.db2.gz VAVDHMVVCVYEIY-UHFFFAOYSA-N 0 0 431.444 4.744 1 0 IJAFRN O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3ccc4ncccc4n3)no2)CC1 ZINC000072179349 563166453 /nfs/dbraw/zinc/16/64/53/563166453.db2.gz MWVONECBIFKQNP-UHFFFAOYSA-N 0 0 434.887 4.745 1 0 IJAFRN COc1ccccc1NC(=O)N1CCC(c2nc(-c3cnc4ccccc4c3)no2)CC1 ZINC000072180866 563167033 /nfs/dbraw/zinc/16/70/33/563167033.db2.gz ZZXCJNDYPTUZGW-UHFFFAOYSA-N 0 0 429.480 4.705 1 0 IJAFRN CCOP(=O)(OCC)[C@H](NC(=O)COc1ccc(Cl)cc1)c1ccc(OC)cc1 ZINC000073219201 563170451 /nfs/dbraw/zinc/17/04/51/563170451.db2.gz JDFUQLBHZOAXOQ-FQEVSTJZSA-N 0 0 441.848 4.809 1 0 IJAFRN O=S1CCC([C@@H]2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c4ccccc4[nH]c32)CC1 ZINC000084671839 563175343 /nfs/dbraw/zinc/17/53/43/563175343.db2.gz DFCUYQJNXQZEGT-CIBNDCIUSA-N 0 0 430.577 4.645 1 0 IJAFRN O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccccc1F ZINC000095575285 563185629 /nfs/dbraw/zinc/18/56/29/563185629.db2.gz RCLGPFNCFGXRAT-UHFFFAOYSA-N 0 0 445.321 4.849 1 0 IJAFRN CC(C)[C@@H](NC(=O)Cc1ccccc1F)C(=O)N1CCC(c2ccc(Cl)cc2)CC1 ZINC000095575925 563185853 /nfs/dbraw/zinc/18/58/53/563185853.db2.gz UXPZYDUDXSXQST-HSZRJFAPSA-N 0 0 430.951 4.569 1 0 IJAFRN CC[C@H](C)OCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1 ZINC000095582433 563187894 /nfs/dbraw/zinc/18/78/94/563187894.db2.gz BRHMVHGXEHMBRY-BWAGFHJFSA-N 0 0 434.577 4.748 1 0 IJAFRN COC[C@H](C)Oc1cc(/C=C/c2cc(F)cc(F)c2F)cc(C(=O)Nc2ccn(C)n2)c1 ZINC000095594298 563191023 /nfs/dbraw/zinc/19/10/23/563191023.db2.gz KCZDZHSVMLJCGN-NNTXTVRGSA-N 0 0 445.441 4.674 1 0 IJAFRN O=C(c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)N1CCOCC1 ZINC000095596090 563191473 /nfs/dbraw/zinc/19/14/73/563191473.db2.gz VORQHXSZBLDGHE-UHFFFAOYSA-N 0 0 448.469 4.510 1 0 IJAFRN O=c1c(-c2ccccc2)nc2ccccc2n1[C@@H](c1nc2ccccc2[nH]1)c1ccccn1 ZINC000095601696 563192896 /nfs/dbraw/zinc/19/28/96/563192896.db2.gz DAVLQZGTNRLFKR-RUZDIDTESA-N 0 0 429.483 4.973 3 0 IJAFRN COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@H](CO)N3C)cc1 ZINC000095602329 563193133 /nfs/dbraw/zinc/19/31/33/563193133.db2.gz ZTQPCHHBISJZCZ-HRNNMHKYSA-N 0 0 434.580 4.643 1 0 IJAFRN CCCC[C@@H]1OC(=O)c2cc(NC(=O)c3ccccc3OCCCCO[N+](=O)[O-])ccc21 ZINC000095605342 563193979 /nfs/dbraw/zinc/19/39/79/563193979.db2.gz ISOPIDPVKPYHRI-NRFANRHFSA-N 0 0 442.468 4.708 1 0 IJAFRN CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2cscc2Br)C(=O)[O-])=[NH+]1 ZINC000095921046 563195051 /nfs/dbraw/zinc/19/50/51/563195051.db2.gz LZMNPXMCRBRYAN-HNNXBMFYSA-N 0 0 441.778 4.531 1 0 in-vitro IJAFRN CC(C)c1ccc(C(=O)N2C[C@@H]3CCN(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]3C2)cc1 ZINC000096169504 563195360 /nfs/dbraw/zinc/19/53/60/563195360.db2.gz UVQXTGZXMGDYMH-GHTZIAJQSA-N 0 0 446.469 4.834 1 0 IJAFRN C[C@@H](c1ccc(-c2cccc(=O)n2C)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O ZINC000096178518 563196500 /nfs/dbraw/zinc/19/65/00/563196500.db2.gz KOHHZLNLCRJZCB-CCLHPLFOSA-N 0 0 446.547 4.624 1 0 IJAFRN O=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3cccnc3C(F)(F)F)cc12 ZINC000096927618 563198176 /nfs/dbraw/zinc/19/81/76/563198176.db2.gz ZZFCUTQCFORECW-UHFFFAOYSA-N 0 0 433.336 4.929 1 0 IJAFRN CC(C)(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1 ZINC000096940077 563200197 /nfs/dbraw/zinc/20/01/97/563200197.db2.gz TVLQALFGTUDNSX-UHFFFAOYSA-N 0 0 447.564 4.711 3 0 IJAFRN COc1ccc2cc([C@H](C)C(=O)N3CCC[C@@H]3C(=O)OCCCc3cccnc3)ccc2c1 ZINC000098082551 563200576 /nfs/dbraw/zinc/20/05/76/563200576.db2.gz SIFGGZSMLIDCCD-UQBPGWFLSA-N 0 0 446.547 4.514 1 0 IJAFRN CC(C)[C@H](C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118937105 571847121 /nfs/dbraw/zinc/84/71/21/571847121.db2.gz SBSXXCCMIWEPEE-HDZIOXDVSA-N 0 0 448.688 4.835 1 0 endogenous,in-man IJAFRN C[C@@H]1[C@@]2(CC[C@@H](C)CO2)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]12O ZINC000096086590 291392632 /nfs/dbraw/zinc/39/26/32/291392632.db2.gz SYYHBUHOUUETMI-WJOMMTHPSA-N 0 0 430.629 4.829 1 0 in-vitro IJAFRN Cc1c(C(=O)Nc2ccccc2F)sc2ncnc(N3CCN(c4ccccc4)CC3)c12 ZINC000002931351 132259204 /nfs/dbraw/zinc/25/92/04/132259204.db2.gz BHGFZGTYGJDART-UHFFFAOYSA-N 0 0 447.539 4.718 1 0 IJAFRN Cc1nn(-c2ccccc2)c2nc(C)cc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c12 ZINC000008598049 132285709 /nfs/dbraw/zinc/28/57/09/132285709.db2.gz PNSRVQKNCVOBPE-UHFFFAOYSA-N 0 0 439.563 4.617 1 0 IJAFRN CCOC(=O)C1CCN(c2nc(-c3ccc(Br)cc3)nc3ccccc32)CC1 ZINC000008583188 535603152 /nfs/dbraw/zinc/60/31/52/535603152.db2.gz CNKARPAIMOXWLT-UHFFFAOYSA-N 0 0 440.341 4.839 3 0 IJAFRN O=C(Cc1ccncc1)N1CCC([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000000600482 562918607 /nfs/dbraw/zinc/91/86/07/562918607.db2.gz JDVAFNYVHBODGV-RUZDIDTESA-N 0 0 431.967 4.842 1 0 IJAFRN O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)NC2CCCC2)ccc1F ZINC000003024303 562931853 /nfs/dbraw/zinc/93/18/53/562931853.db2.gz COIGKRMQVNURRO-UHFFFAOYSA-N 0 0 431.316 4.606 1 0 IJAFRN C[C@H](CNc1ccc(-c2sccc2C(=O)[O-])cc1)[NH2+]C[C@H](O)c1cccc(Cl)c1 ZINC000003988153 562940440 /nfs/dbraw/zinc/94/04/40/562940440.db2.gz MSMOXLIFEHLUGV-VLIAUNLRSA-N 0 0 430.957 4.890 1 0 IJAFRN CC1=C(CC[C@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]12 ZINC000004933792 562943771 /nfs/dbraw/zinc/94/37/71/562943771.db2.gz YHGXHXTZNBXLKF-UCCJADJHSA-N 0 0 430.629 4.877 1 0 IJAFRN O=C(c1cccnc1)N1N=C(c2ccccc2)C[C@@]1(O)c1cc(F)c(Cl)cc1Cl ZINC000006040660 562946014 /nfs/dbraw/zinc/94/60/14/562946014.db2.gz DORPNFXHJMASRV-OAQYLSRUSA-N 0 0 430.266 4.623 1 0 IJAFRN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000006529681 562947044 /nfs/dbraw/zinc/94/70/44/562947044.db2.gz GYQHBFWUZXAGAG-HSZRJFAPSA-N 0 0 432.476 4.871 1 0 IJAFRN CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)sc2nc(-c4ccc(C)cc4)cn32)CC1 ZINC000008588611 562950730 /nfs/dbraw/zinc/95/07/30/562950730.db2.gz RZMRILKCLLRNJP-UHFFFAOYSA-N 0 0 447.560 4.940 1 0 IJAFRN CC[C@H]1CCCCN1C(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C ZINC000008595730 562953616 /nfs/dbraw/zinc/95/36/16/562953616.db2.gz JSJXECLZTDUYBW-SFHVURJKSA-N 0 0 428.536 4.591 1 0 IJAFRN Cc1nn(-c2ccccc2)c2c1c(C)cc(=O)n2[C@H](C)C(=O)Nc1cccc(Cl)c1C ZINC000008604998 562956494 /nfs/dbraw/zinc/95/64/94/562956494.db2.gz XGLCBFFTCMUUSY-QGZVFWFLSA-N 0 0 434.927 4.966 1 0 IJAFRN CCOc1ccc(CNC(=O)c2ccc3nc(Cc4ccc(OC)cc4)oc3c2)cc1OC ZINC000008611557 562958701 /nfs/dbraw/zinc/95/87/01/562958701.db2.gz KQBDTINBHZHSOT-UHFFFAOYSA-N 0 0 446.503 4.765 1 0 IJAFRN COc1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccoc4C)c3)oc2C)c1 ZINC000011813385 562979418 /nfs/dbraw/zinc/97/94/18/562979418.db2.gz WONHAQMKYPBFKO-UHFFFAOYSA-N 0 0 445.475 4.742 1 0 IJAFRN COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000012479650 562982433 /nfs/dbraw/zinc/98/24/33/562982433.db2.gz MOZSALIMHXHBIV-AZUAARDMSA-N 0 0 444.453 4.779 3 0 IJAFRN COc1ccc2[nH]c3c(c2c1)CCN(CCCC[C@]12CCCc4cccc(c41)NC2=O)C3 ZINC000013473726 562988434 /nfs/dbraw/zinc/98/84/34/562988434.db2.gz HIERSXGFUPMUMD-MHZLTWQESA-N 0 0 429.564 4.931 1 0 IJAFRN COC(=O)c1c(C)[nH]c(=O)c2c3c(ccc12)nc(Nc1c(Cl)cccc1Cl)n3C ZINC000013494039 562991016 /nfs/dbraw/zinc/99/10/16/562991016.db2.gz QAJKXJUBRVENII-UHFFFAOYSA-N 0 0 431.279 4.560 1 0 IJAFRN O=C1NCc2c1c1c(c3c2c2cc(Br)ccc2n3CCCO)Cc2ccccc2-1 ZINC000013530065 562991969 /nfs/dbraw/zinc/99/19/69/562991969.db2.gz IIXGAGJTPXIDCW-UHFFFAOYSA-N 0 0 447.332 4.754 1 0 IJAFRN CCOCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3 ZINC000013530088 562991971 /nfs/dbraw/zinc/99/19/71/562991971.db2.gz GCQLZLWVEQWWHJ-UHFFFAOYSA-N 0 0 426.516 4.528 1 0 IJAFRN CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1n[nH]cc1-c1ccccc1 ZINC000013559132 562993694 /nfs/dbraw/zinc/99/36/94/562993694.db2.gz GCECVVNNQAGVDQ-IBGZPJMESA-N 0 0 442.560 4.550 1 0 IJAFRN CCN(Cc1ccccc1F)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn21 ZINC000013583169 562994855 /nfs/dbraw/zinc/99/48/55/562994855.db2.gz XIUQHMKNCTUUEM-UHFFFAOYSA-N 0 0 432.547 4.948 1 0 IJAFRN CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1C1CCCCC1 ZINC000013583843 562994961 /nfs/dbraw/zinc/99/49/61/562994961.db2.gz PIPOPSUIBZIJSL-IBGZPJMESA-N 0 0 446.592 4.761 1 0 IJAFRN CC(C)Nc1cc(C(F)(F)F)ccc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000013600925 562996757 /nfs/dbraw/zinc/99/67/57/562996757.db2.gz MCQVEOOPWVWIGB-UHFFFAOYSA-N 0 0 430.474 4.969 1 0 IJAFRN NC(=O)c1ccc2[nH]c(-c3ccc(C(=O)Nc4ccc(Cl)c(Cl)c4)cc3)nc2c1 ZINC000013612144 562997965 /nfs/dbraw/zinc/99/79/65/562997965.db2.gz DPMHKWDGDZUJNW-UHFFFAOYSA-N 0 0 425.275 4.888 1 0 IJAFRN Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccccc4)nn(C)c3NC(=O)C2)cc1 ZINC000013743172 563003629 /nfs/dbraw/zinc/00/36/29/563003629.db2.gz XTADTKNIFZSDMZ-UHFFFAOYSA-N 0 0 447.502 4.592 1 0 IJAFRN C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1CCCCC1)C(=O)NCCc1ccccc1 ZINC000013825463 563010406 /nfs/dbraw/zinc/01/04/06/563010406.db2.gz PLQLDQSOTBCZMX-HHHXNRCGSA-N 0 0 447.579 4.887 1 0 IJAFRN CN(C(=O)C1(C(=O)[O-])C(c2ccccc2)=C1c1ccccc1)[C@H]1CCCC[C@@H]1[NH+]1CCCC1 ZINC000013911804 563013911 /nfs/dbraw/zinc/01/39/11/563013911.db2.gz GLPDXZYSLQQAQS-GOTSBHOMSA-N 0 0 444.575 4.547 1 0 IJAFRN COc1ccc(-c2coc3cc(OC/C=C(\C)CC[C@H](O)C(C)(C)O)ccc3c2=O)cc1 ZINC000014488291 563014541 /nfs/dbraw/zinc/01/45/41/563014541.db2.gz AQMCMECFWIVQQR-VRBZIXIWSA-N 0 0 438.520 4.706 1 0 IJAFRN FC(F)(F)Oc1cccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)c1 ZINC000014946598 563015464 /nfs/dbraw/zinc/01/54/64/563015464.db2.gz VLUCBUHWQQGWFO-UHFFFAOYSA-N 0 0 427.386 4.954 1 0 IJAFRN COc1cc2ncnc(N3CC[C@@H](Oc4cccc(-c5ccccc5)c4)C3)c2cc1OC ZINC000014956448 563015931 /nfs/dbraw/zinc/01/59/31/563015931.db2.gz VQEVGOOIMFPGBB-OAQYLSRUSA-N 0 0 427.504 4.972 1 0 IJAFRN CC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(F)cc1)C(=O)c1ccco1 ZINC000016504384 563020876 /nfs/dbraw/zinc/02/08/76/563020876.db2.gz SOJIUHKHURKSAN-QHCPKHFHSA-N 0 0 440.540 4.753 1 0 IJAFRN O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1c2ccccc2CC12CCCCC2 ZINC000022941300 563026851 /nfs/dbraw/zinc/02/68/51/563026851.db2.gz BXKFWSCAQBNCQC-UHFFFAOYSA-N 0 0 438.015 4.750 1 0 IJAFRN COC(=O)C(C)(C)CCCOc1cccc(OCCCC(C)(C)C(=O)OC)c1C(C)=O ZINC000025979084 563027950 /nfs/dbraw/zinc/02/79/50/563027950.db2.gz ZKAQAQSUASPXDS-UHFFFAOYSA-N 0 0 436.545 4.606 1 0 IJAFRN O[C@H](c1ccc(Cl)cc1Cl)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000026010058 563028415 /nfs/dbraw/zinc/02/84/15/563028415.db2.gz PXKAVCFCMOQTOO-IAGOWNOFSA-N 0 0 433.122 4.513 1 0 IJAFRN CC[C@@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C(C)C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 ZINC000026379866 563031342 /nfs/dbraw/zinc/03/13/42/563031342.db2.gz DGUFEUXWCGWGJS-AUMAVUGXSA-N 0 0 434.617 4.912 1 0 IJAFRN CCc1nc2cc(OCCO)ccc2c(-c2cc(OCC3CC3)cc(OCC3CC3)c2)n1 ZINC000026722891 563035703 /nfs/dbraw/zinc/03/57/03/563035703.db2.gz HJNIZRXKOPEASX-UHFFFAOYSA-N 0 0 434.536 4.808 1 0 IJAFRN COCCOCCOCCSc1cccc(CNc2nc3ccccc3s2)c1C ZINC000027430835 563042310 /nfs/dbraw/zinc/04/23/10/563042310.db2.gz YVEOJQJMYKVXRF-UHFFFAOYSA-N 0 0 432.611 4.989 1 0 IJAFRN COc1cc(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc(-c2nn[nH]n2)c1 ZINC000028218037 563051670 /nfs/dbraw/zinc/05/16/70/563051670.db2.gz MZBSHUCERGHDIA-UHFFFAOYSA-N 0 0 439.475 4.582 1 0 IJAFRN O=C([O-])C[C@@H](c1c[nH]cn1)[N@H+](CCCCCCO)CC(c1ccccc1)c1ccccc1 ZINC000028331499 563052579 /nfs/dbraw/zinc/05/25/79/563052579.db2.gz LDKCITAJCHDLSW-VWLOTQADSA-N 0 0 435.568 4.612 1 0 IJAFRN C[C@H]([C@@H](c1ccc2cc(OCc3cccc(C(=O)[O-])c3)ccc2c1)n1ccnc1)[NH+](C)C ZINC000028344218 563052951 /nfs/dbraw/zinc/05/29/51/563052951.db2.gz LUDUPPNOCMHNSY-CJAUYULYSA-N 0 0 429.520 4.853 1 0 IJAFRN COc1ccc(Cc2nc(Cc3ccc(OC)cc3)nc(Cc3cccc(OC)c3)n2)cc1 ZINC000028362304 563053526 /nfs/dbraw/zinc/05/35/26/563053526.db2.gz CGTMTAOXQLZSGU-UHFFFAOYSA-N 0 0 441.531 4.670 1 0 IJAFRN CCCCCNC(=O)C[C@]1(C)[C@@H](OC(C)=O)CC[C@H]1[C@H]1CCc2cc(OC)ccc2C1 ZINC000028369118 563053762 /nfs/dbraw/zinc/05/37/62/563053762.db2.gz MPTDUUYLRVUCQH-KYFHRZRWSA-N 0 0 429.601 4.845 1 0 IJAFRN COc1c(NC(=O)c2cc3ccccc3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000028710592 563062583 /nfs/dbraw/zinc/06/25/83/563062583.db2.gz XEUYPMUQCOVVHK-UHFFFAOYSA-N 0 0 432.567 4.831 1 0 IJAFRN Cc1ccccc1[C@@H](C(=O)NC1CCN(C(=O)CCc2cccnc2)CC1)C1CCCCC1 ZINC000028818701 563065088 /nfs/dbraw/zinc/06/50/88/563065088.db2.gz CGPXBIDWYHMTGS-MHZLTWQESA-N 0 0 447.623 4.794 1 0 IJAFRN Clc1ccc([C@H]2CC(CNN3CCOCC3)=NN2c2ccc(Cl)cc2Cl)s1 ZINC000028866999 563067301 /nfs/dbraw/zinc/06/73/01/563067301.db2.gz SUENHMFHSNQETE-MRXNPFEDSA-N 0 0 445.803 4.853 1 0 IJAFRN O=C(Nc1cnn(-c2cccc(C(F)(F)F)c2F)c1)c1ccc(Nc2ccncn2)cc1 ZINC000028953181 563069896 /nfs/dbraw/zinc/06/98/96/563069896.db2.gz SUZLKSUOSWNQIM-UHFFFAOYSA-N 0 0 442.376 4.816 1 0 IJAFRN O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cn1)c1ccc(N2CCCCC2=O)cc1 ZINC000029047381 563072743 /nfs/dbraw/zinc/07/27/43/563072743.db2.gz XHCHFTFQYXEUCN-UHFFFAOYSA-N 0 0 448.910 4.757 1 0 IJAFRN COc1cc(CC[NH2+]C[C@H](O)c2cccc(Cl)c2)ccc1-c1ccc(C(=O)[O-])cc1 ZINC000029131920 563075695 /nfs/dbraw/zinc/07/56/95/563075695.db2.gz DDDSVPBMTTVIPQ-QFIPXVFZSA-N 0 0 425.912 4.580 1 0 IJAFRN COc1ccc(-c2nc(CCC(=O)c3ccc(C=C4SC(=O)NC4=O)cc3)c(C)o2)cc1 ZINC000029546618 563081756 /nfs/dbraw/zinc/08/17/56/563081756.db2.gz AJFWTWYUQMSVOG-BKUYFWCQSA-N 0 0 448.500 4.798 1 0 IJAFRN COc1ccc2c(cccc2C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc32)c1 ZINC000031905346 563083765 /nfs/dbraw/zinc/08/37/65/563083765.db2.gz BKVFJBPECQOFHC-UHFFFAOYSA-N 0 0 428.532 4.675 1 0 IJAFRN CC(C)[C@](O)(CO)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000034072891 563085471 /nfs/dbraw/zinc/08/54/71/563085471.db2.gz IOUFZQNFNWOOHO-IPYACSFOSA-N 0 0 448.688 4.693 1 0 IJAFRN Cc1nnc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)o1 ZINC000034480353 563086397 /nfs/dbraw/zinc/08/63/97/563086397.db2.gz QGRVHWHTSMJVAO-ASSNKEHSSA-N 0 0 445.903 4.524 1 0 in-vivo IJAFRN CC[C@](O)(c1cn(Cc2ccc3c(c2)sc(CO)c3-c2ccccc2)nn1)C(F)(F)F ZINC000034986978 563088698 /nfs/dbraw/zinc/08/86/98/563088698.db2.gz VHUHEHFTHOOWND-NRFANRHFSA-N 0 0 447.482 4.860 1 0 IJAFRN Cn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc43)CC2)c1 ZINC000035951786 563090494 /nfs/dbraw/zinc/09/04/94/563090494.db2.gz PECLKWGUHAWPOK-UHFFFAOYSA-N 0 0 428.584 4.583 1 0 IJAFRN COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1 ZINC000036384339 563094394 /nfs/dbraw/zinc/09/43/94/563094394.db2.gz QPIUDVZGHWMGCV-SUMWQHHRSA-N 0 0 442.865 4.738 3 0 IJAFRN COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1 ZINC000036388464 563094867 /nfs/dbraw/zinc/09/48/67/563094867.db2.gz QWQARLCLVUWVJZ-WMZHIEFXSA-N 0 0 434.511 4.872 3 0 IJAFRN CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@H](C(=O)N(C)C)c1ccccc1 ZINC000038149645 563096479 /nfs/dbraw/zinc/09/64/79/563096479.db2.gz JFQRHNPSAQDYTO-KRWDZBQOSA-N 0 0 448.407 4.655 1 0 IJAFRN CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@@H](C(=O)OC)c1ccccc1 ZINC000038149634 563096507 /nfs/dbraw/zinc/09/65/07/563096507.db2.gz 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Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)C)N3CCCC4(CCCCC4)C3)cc2c1 ZINC000095580623 563187379 /nfs/dbraw/zinc/18/73/79/563187379.db2.gz ISFJSAHABZWIEI-JOCHJYFZSA-N 0 0 434.588 4.540 1 0 IJAFRN COc1ccc([C@]2(O)C[C@H](C(=O)[O-])[N@H+](CCC=C(c3ccccc3)c3ccccc3)C2)cc1 ZINC000095593104 563190647 /nfs/dbraw/zinc/19/06/47/563190647.db2.gz CNCPOKNNPOQCFV-IAPPQJPRSA-N 0 0 443.543 4.564 1 0 IJAFRN CC(C)(C)NC(=O)[C@@H](c1ccnnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1 ZINC000095596897 563191693 /nfs/dbraw/zinc/19/16/93/563191693.db2.gz TZXGZESALXRMTD-OAQYLSRUSA-N 0 0 434.540 4.670 1 0 IJAFRN CCCOc1ccc(O)c([C@H](CC(=O)N2C[C@@H](C)C[C@H](C)C2)c2ccc3c(c2)OCO3)c1 ZINC000095597274 563191798 /nfs/dbraw/zinc/19/17/98/563191798.db2.gz PUQIPYMVFFGWDP-BBTUJRGHSA-N 0 0 439.552 4.936 1 0 IJAFRN C(=C/c1ccccc1)\CN1CCN([C@@H](c2nnnn2C2CCCCC2)c2ccccc2)CC1 ZINC000095599081 563192352 /nfs/dbraw/zinc/19/23/52/563192352.db2.gz QOATVCOPJOWTEZ-UWURSXPMSA-N 0 0 442.611 4.599 3 0 IJAFRN Cc1ccc(-c2noc(CN(C(=O)COc3ccc(C(F)(F)F)cc3)C(C)C)n2)cc1 ZINC000095603487 563193474 /nfs/dbraw/zinc/19/34/74/563193474.db2.gz NXCMHKFJZKVJDW-UHFFFAOYSA-N 0 0 433.430 4.880 1 0 IJAFRN COCCn1[nH]c2c(cccc2COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1=O ZINC000096269828 563196686 /nfs/dbraw/zinc/19/66/86/563196686.db2.gz QMIFVVQQWBUTSF-UHFFFAOYSA-N 0 0 440.446 4.509 1 0 IJAFRN CCOC(=O)c1cc(C)nc(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1 ZINC000096271589 563196744 /nfs/dbraw/zinc/19/67/44/563196744.db2.gz OJLAREQGQWVPGM-UHFFFAOYSA-N 0 0 446.912 4.813 1 0 IJAFRN COc1ccccc1OCCN1C[C@H](CCOc2ccc3c(c2)[nH]c2ccccc23)OC1=O ZINC000096939543 563200110 /nfs/dbraw/zinc/20/01/10/563200110.db2.gz PDTLLRFLPUTRCD-IBGZPJMESA-N 0 0 446.503 4.998 1 0 IJAFRN