smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCC[C@H](O)CN1CCN(c2nc(C)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000036340241 518727846 /nfs/dbraw/zinc/72/78/46/518727846.db2.gz HXDLUJIHPJYFNA-NRFANRHFSA-N 0 1 425.533 3.042 50 30 IGEAMN C=CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(C(C)C)cc3)cc2c1=O ZINC000020765304 518932602 /nfs/dbraw/zinc/93/26/02/518932602.db2.gz VUFVFIZSYUUYHU-UHFFFAOYSA-N 0 1 439.537 3.392 50 30 IGEAMN COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)C(=O)C(=O)N2Cc2cccnc2)c1 ZINC000013690817 524108026 /nfs/dbraw/zinc/10/80/26/524108026.db2.gz GCRYYMMDJCPRKA-OAQYLSRUSA-N 0 1 432.480 3.219 50 30 IGEAMN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccnc1 ZINC000013689037 524295282 /nfs/dbraw/zinc/29/52/82/524295282.db2.gz KAUVYKUXQWMRKC-INIZCTEOSA-N 0 1 426.429 3.172 50 30 IGEAMN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000020025509 527672410 /nfs/dbraw/zinc/67/24/10/527672410.db2.gz BSPDAPBHVDEQSV-HXUWFJFHSA-N 0 1 426.900 3.251 50 30 IGEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)cc1OC ZINC000009232973 556262076 /nfs/dbraw/zinc/26/20/76/556262076.db2.gz YVMIECBNUPVTBR-OAQYLSRUSA-N 0 1 441.480 3.246 50 30 IGEAMN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccc(O)cc3)ccc2O1 ZINC000028627988 556457356 /nfs/dbraw/zinc/45/73/56/556457356.db2.gz DAOSJZIPIYEFIR-YFYZNPQRSA-N 0 1 435.476 3.473 50 30 IGEAMN OC([C@H]1C=C[C@]2(COC(C(F)(F)F)(C(F)(F)F)O2)O1)(C(F)(F)F)C(F)(F)F ZINC000098002621 557012325 /nfs/dbraw/zinc/01/23/25/557012325.db2.gz BSJYDNSPMMFQLY-UHNVWZDZSA-N 0 1 430.141 3.361 50 30 IGEAMN O=C(c1ccc2c(c1)OCO2)C1C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 ZINC000096309644 557197985 /nfs/dbraw/zinc/19/79/85/557197985.db2.gz VEIUKVZTNZQKPE-NRFANRHFSA-N 0 1 431.448 3.280 50 30 IGEAMN COc1cc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc([N+](=O)[O-])c1O ZINC000018197614 557248795 /nfs/dbraw/zinc/24/87/95/557248795.db2.gz AJONZHVWKWGNKI-MLCYQJTMSA-N 0 1 439.453 3.378 50 30 IGEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000102506663 557339928 /nfs/dbraw/zinc/33/99/28/557339928.db2.gz ZDMYJGUKOWRGLN-JBCNATCCSA-N 0 1 441.480 3.258 50 30 IGEAMN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCN(C)C ZINC000102533191 557343782 /nfs/dbraw/zinc/34/37/82/557343782.db2.gz RHROIRXDIZTISV-HOGKFDNTSA-N 0 1 438.524 3.386 50 30 IGEAMN COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102696981 557365095 /nfs/dbraw/zinc/36/50/95/557365095.db2.gz QTWLQYYAUJEGNI-GHNGSUTGSA-N 0 1 440.408 3.228 50 30 IGEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1OC ZINC000102712964 557374607 /nfs/dbraw/zinc/37/46/07/557374607.db2.gz JLOLCEPGXOIBSX-MRJHHRETSA-N 0 1 425.481 3.470 50 30 IGEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102804770 557386875 /nfs/dbraw/zinc/38/68/75/557386875.db2.gz SRGZVNHJIKAJBP-JBCNATCCSA-N 0 1 425.481 3.470 50 30 IGEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102799623 557389865 /nfs/dbraw/zinc/38/98/65/557389865.db2.gz KCDIHAAEUWWOHN-UYAGBXLBSA-N 0 1 438.436 3.204 50 30 IGEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)ccc1OC ZINC000102876156 557402155 /nfs/dbraw/zinc/40/21/55/557402155.db2.gz JLVPQJXWEZHKEC-MRJHHRETSA-N 0 1 441.480 3.089 50 30 IGEAMN Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cnn1-c1ccccc1 ZINC000102862845 557403323 /nfs/dbraw/zinc/40/33/23/557403323.db2.gz UHIFNVYCRFERIK-HOGKFDNTSA-N 0 1 448.498 3.303 50 30 IGEAMN CCc1ccc(N2NC(=O)C(=Cc3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)cc1 ZINC000103422879 557436725 /nfs/dbraw/zinc/43/67/25/557436725.db2.gz YMZQWWYHZIUITF-PDGQHHTCSA-N 0 1 437.459 3.397 50 30 IGEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000019153191 563022452 /nfs/dbraw/zinc/02/24/52/563022452.db2.gz BXZPWPOCKFPHRO-LAUBAEHRSA-N 0 1 439.464 3.167 50 30 IGEAMN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1C ZINC000016713687 568830457 /nfs/dbraw/zinc/83/04/57/568830457.db2.gz WDAKLEFDEACFDG-UHFFFAOYSA-N 0 1 428.448 3.162 50 30 IGEAMN C=CCOc1ccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc1OC ZINC000027527780 568863816 /nfs/dbraw/zinc/86/38/16/568863816.db2.gz KHLVKNJLBSQZNB-WJDWOHSUSA-N 0 1 429.270 3.484 50 30 IGEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000006196427 568877035 /nfs/dbraw/zinc/87/70/35/568877035.db2.gz DHTHUQZIYHIDJW-MOBKVPTQSA-N 0 1 438.524 3.386 50 30 IGEAMN C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000217694615 568883134 /nfs/dbraw/zinc/88/31/34/568883134.db2.gz GJGMEQXVOWSZFX-PDFGSZSQSA-N 0 1 447.922 3.352 50 30 IGEAMN C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000217694615 568883136 /nfs/dbraw/zinc/88/31/36/568883136.db2.gz GJGMEQXVOWSZFX-PDFGSZSQSA-N 0 1 447.922 3.352 50 30 IGEAMN C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000002303164 569271520 /nfs/dbraw/zinc/27/15/20/569271520.db2.gz KUDDSVKBRHBZEG-LJQANCHMSA-N 0 1 430.487 3.005 50 30 IGEAMN N#CC(c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002363845 569287774 /nfs/dbraw/zinc/28/77/74/569287774.db2.gz DUSNBZJSSSNJLW-SFHVURJKSA-N 0 1 428.901 3.158 50 30 IGEAMN C=CCOc1ccc(/C=C2\C(=O)NN(c3cccc(Br)c3)C2=O)cc1OC ZINC000002953359 569432203 /nfs/dbraw/zinc/43/22/03/569432203.db2.gz HQEQWISLJSLFDA-MHWRWJLKSA-N 0 1 429.270 3.484 50 30 IGEAMN CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCN(Cc3ccc(C#N)cc3)C2)C1 ZINC000040149640 569492620 /nfs/dbraw/zinc/49/26/20/569492620.db2.gz CGGVPONFUGTVFS-NHCUHLMSSA-N 0 1 426.561 3.286 50 30 IGEAMN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCOC)ccc1O ZINC000009272995 569517975 /nfs/dbraw/zinc/51/79/75/569517975.db2.gz UGXPUNSVUNOWNT-NRFANRHFSA-N 0 1 441.480 3.333 50 30 IGEAMN C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)cc(OC)c1O ZINC000009933308 569573719 /nfs/dbraw/zinc/57/37/19/569573719.db2.gz LZXHDGITASCTMV-WQRHYEAKSA-N 0 1 438.505 3.359 50 30 IGEAMN CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3ccncc3)n[nH]2)ccc1Cl ZINC000058054410 520781762 /nfs/dbraw/zinc/78/17/62/520781762.db2.gz UTEYBMHTLCGCHT-UHFFFAOYSA-N 0 1 434.909 3.187 50 30 IGEAMN NC1=C(c2nc3ccccc3s2)C(=O)CN1CCCN1CCN(c2ccccc2)CC1 ZINC000064838165 527138220 /nfs/dbraw/zinc/13/82/20/527138220.db2.gz RDWCTFXMFYNVKQ-UHFFFAOYSA-N 0 1 433.581 3.021 50 30 IGEAMN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001121545 555638179 /nfs/dbraw/zinc/63/81/79/555638179.db2.gz UYOLZAIGRZURMA-PKOBYXMFSA-N 0 1 426.400 3.491 50 30 IGEAMN COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O ZINC000001134618 555646537 /nfs/dbraw/zinc/64/65/37/555646537.db2.gz MKTFFFATUVLMLK-FQEVSTJZSA-N 0 1 441.484 3.289 50 30 IGEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009019877 556241227 /nfs/dbraw/zinc/24/12/27/556241227.db2.gz VXOJTIRWNLGBKY-LJQANCHMSA-N 0 1 426.425 3.137 50 30 IGEAMN O=C(CSc1nnc(NN=CC2=[NH+]Cc3ccccc32)[n-]1)Nc1c(F)cccc1F ZINC000009695022 556306162 /nfs/dbraw/zinc/30/61/62/556306162.db2.gz UHAFPLCYWNDZHF-NUGSKGIGSA-N 0 1 427.440 3.214 50 30 IGEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(O)c1 ZINC000100553302 556618978 /nfs/dbraw/zinc/61/89/78/556618978.db2.gz DNFWFYBJXFVCDM-MOBKVPTQSA-N 0 1 444.443 3.180 50 30 IGEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C)cc2)cc1 ZINC000016741357 556635036 /nfs/dbraw/zinc/63/50/36/556635036.db2.gz UFBQEYFOFYKFFQ-JOCHJYFZSA-N 0 1 437.492 3.147 50 30 IGEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(C)cc2)cc1 ZINC000016741356 556635056 /nfs/dbraw/zinc/63/50/56/556635056.db2.gz UFBQEYFOFYKFFQ-QFIPXVFZSA-N 0 1 437.492 3.147 50 30 IGEAMN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000019927865 556945677 /nfs/dbraw/zinc/94/56/77/556945677.db2.gz DRCSYXVNQMIMIC-NRFANRHFSA-N 0 1 442.462 3.265 50 30 IGEAMN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1 ZINC000102169354 557313974 /nfs/dbraw/zinc/31/39/74/557313974.db2.gz GEUHYAMTUJHIOC-MOBKVPTQSA-N 0 1 437.540 3.408 50 30 IGEAMN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000102532594 557343697 /nfs/dbraw/zinc/34/36/97/557343697.db2.gz DABGGQMICBQXKG-QOJBNDRUSA-N 0 1 438.915 3.279 50 30 IGEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102804755 557386981 /nfs/dbraw/zinc/38/69/81/557386981.db2.gz AQVDBZIIJZCRKU-NHFXJNLRSA-N 0 1 448.431 3.405 50 30 IGEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102798300 557388957 /nfs/dbraw/zinc/38/89/57/557388957.db2.gz XNMQMBMGZPIJFE-GHNGSUTGSA-N 0 1 437.477 3.490 50 30 IGEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102799627 557389889 /nfs/dbraw/zinc/38/98/89/557389889.db2.gz KCDIHAAEUWWOHN-UDOZCRMJSA-N 0 1 438.436 3.204 50 30 IGEAMN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)cc1OC ZINC000102860718 557401450 /nfs/dbraw/zinc/40/14/50/557401450.db2.gz OOVKWCYJZZWDPM-HVESIFNPSA-N 0 1 441.440 3.321 50 30 IGEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1OC ZINC000102864061 557403739 /nfs/dbraw/zinc/40/37/39/557403739.db2.gz FNMBVHZPEGSWKX-MRJHHRETSA-N 0 1 431.448 3.116 50 30 IGEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2ccccc2)[C@H]1c1cccnc1 ZINC000102895592 557406333 /nfs/dbraw/zinc/40/63/33/557406333.db2.gz LGJUHQHNOKJJTP-MOBKVPTQSA-N 0 1 428.444 3.475 50 30 IGEAMN CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)ccc1O ZINC000104066965 557449824 /nfs/dbraw/zinc/44/98/24/557449824.db2.gz FEXSEHXAMOZUDM-GROYHEBESA-N 0 1 441.440 3.408 50 30 IGEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1 ZINC000104241635 557453802 /nfs/dbraw/zinc/45/38/02/557453802.db2.gz QEIZYEAPGRDTKM-GHNGSUTGSA-N 0 1 432.929 3.155 50 30 IGEAMN O=C(C=Cc1ccccc1)C1C(=O)C(=O)N(CCO)[C@H]1c1ccc(Br)cc1 ZINC000000847009 557829022 /nfs/dbraw/zinc/82/90/22/557829022.db2.gz JXBRATFBLNSNCV-NJGYHNCTSA-N 0 1 428.282 3.419 50 30 IGEAMN CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)c(C#N)c1C ZINC000008680885 562961624 /nfs/dbraw/zinc/96/16/24/562961624.db2.gz SSOPJEYHIRYURX-UHFFFAOYSA-N 0 1 428.499 3.016 50 30 IGEAMN CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)ccc1O ZINC000006016477 568740105 /nfs/dbraw/zinc/74/01/05/568740105.db2.gz QCKQJGORDHHCSC-OAHLLOKOSA-N 0 1 429.479 3.487 50 30 IGEAMN C=CCNC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 ZINC000015508866 568796228 /nfs/dbraw/zinc/79/62/28/568796228.db2.gz WQPGCMKFLOMQTK-UHFFFAOYSA-N 0 1 425.304 3.174 50 30 IGEAMN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@H]3c3ccc(O)cc3)ccc2O1 ZINC000238882269 568909954 /nfs/dbraw/zinc/90/99/54/568909954.db2.gz DAOSJZIPIYEFIR-WTGRHJARSA-N 0 1 435.476 3.473 50 30 IGEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)NCCc3ccccc3)C1=O)O2 ZINC000253414030 569266120 /nfs/dbraw/zinc/26/61/20/569266120.db2.gz WGTYVCUSOFMCSZ-YASZXKAXSA-N 0 1 447.487 3.401 50 30 IGEAMN CN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000002376213 569289414 /nfs/dbraw/zinc/28/94/14/569289414.db2.gz RFDDSOKKPJPZHR-IBGZPJMESA-N 0 1 441.944 3.074 50 30 IGEAMN Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000020309906 569359838 /nfs/dbraw/zinc/35/98/38/569359838.db2.gz MXWOWJDJVOXGRW-HXUWFJFHSA-N 0 1 439.468 3.057 50 30 IGEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCOC)cc1OC ZINC000009019346 569496902 /nfs/dbraw/zinc/49/69/02/569496902.db2.gz RUIQJGLOGQLODR-OAQYLSRUSA-N 0 1 441.480 3.327 50 30 IGEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009175882 569509758 /nfs/dbraw/zinc/50/97/58/569509758.db2.gz MODPOOCCSPIEAP-MOBKVPTQSA-N 0 1 438.524 3.466 50 30 IGEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009175882 569509759 /nfs/dbraw/zinc/50/97/59/569509759.db2.gz MODPOOCCSPIEAP-MOBKVPTQSA-N 0 1 438.524 3.466 50 30 IGEAMN C#CCOC[C@@H](O)CN(Cc1cccc(OC)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146716 518304750 /nfs/dbraw/zinc/30/47/50/518304750.db2.gz OFQZXAZXDWSKJE-GMAHTHKFSA-N 0 1 442.943 3.355 50 30 IGEAMN C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)nc3cc(C)ccn3c2=O)cc1OC ZINC000096115971 518615604 /nfs/dbraw/zinc/61/56/04/518615604.db2.gz AJBUKSKTPXHLRL-QGZVFWFLSA-N 0 1 438.480 3.367 50 30 IGEAMN C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1CN1CCN(CC)CC1 ZINC000035991740 518838328 /nfs/dbraw/zinc/83/83/28/518838328.db2.gz QISNUJACOFRJBI-NRFANRHFSA-N 0 1 446.979 3.047 50 30 IGEAMN C=CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870976 518931101 /nfs/dbraw/zinc/93/11/01/518931101.db2.gz DHCBSMYGKSBTBC-RBBKRZOGSA-N 0 1 440.931 3.414 50 30 IGEAMN CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000009007932 520418800 /nfs/dbraw/zinc/41/88/00/520418800.db2.gz HQRHHMRNXDCRMJ-YDJIHCHBSA-N 0 1 428.485 3.060 50 30 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IGEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nncs2)cc1OC ZINC000104240023 557453445 /nfs/dbraw/zinc/45/34/45/557453445.db2.gz NIWKYXAATRLNTH-SELCWUDQSA-N 0 1 437.477 3.490 50 30 IGEAMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(OCC)c1O ZINC000001106532 568658988 /nfs/dbraw/zinc/65/89/88/568658988.db2.gz DUGDZHKWYNBPJW-GZTJUZNOSA-N 0 1 426.469 3.490 50 30 IGEAMN COc1cnc(NS(=O)(=O)c2ccc(/N=C/c3ccc(OC)c(OC)c3)cc2)nc1 ZINC000006072754 568821090 /nfs/dbraw/zinc/82/10/90/568821090.db2.gz AJBWTAJJSKIMQE-SRZZPIQSSA-N 0 1 428.470 3.054 50 30 IGEAMN C=CCN1c2ccccc2[C@@]2(N[C@@H](CC(C)C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O ZINC000017167288 568851227 /nfs/dbraw/zinc/85/12/27/568851227.db2.gz GZLMWBMCALCJPM-IFXCNKOCSA-N 0 1 429.520 3.238 50 30 IGEAMN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000020262984 569358409 /nfs/dbraw/zinc/35/84/09/569358409.db2.gz CPOUIRGXVPOKDR-LJQANCHMSA-N 0 1 430.526 3.295 50 30 IGEAMN 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C=CCN1c2ccccc2[C@@]2(N[C@@H](CC)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)C1=O ZINC000017167280 568851238 /nfs/dbraw/zinc/85/12/38/568851238.db2.gz JACYHYKXQAODKK-GHCZAOPSSA-N 0 1 435.911 3.256 50 30 IGEAMN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1 ZINC000020171877 569354400 /nfs/dbraw/zinc/35/44/00/569354400.db2.gz ZUQPFIZLUYKDEK-NRFANRHFSA-N 0 1 442.462 3.265 50 30 IGEAMN COc1ccc(OC)c([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020191939 569355679 /nfs/dbraw/zinc/35/56/79/569355679.db2.gz GSEJEPRCUQOVNZ-QFIPXVFZSA-N 0 1 438.524 3.461 50 30 IGEAMN COc1ccc(CCNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1OC ZINC000008834447 569477907 /nfs/dbraw/zinc/47/79/07/569477907.db2.gz DJVVBDMTMJGURG-SFHVURJKSA-N 0 1 445.523 3.213 50 30 IGEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009007586 569496105 /nfs/dbraw/zinc/49/61/05/569496105.db2.gz GMFJXSYGWZIQSD-HOGKFDNTSA-N 0 1 436.508 3.243 50 30 IGEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000009007933 569496203 /nfs/dbraw/zinc/49/62/03/569496203.db2.gz HQRHHMRNXDCRMJ-NHFXJNLRSA-N 0 1 428.485 3.060 50 30 IGEAMN Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009043331 569497824 /nfs/dbraw/zinc/49/78/24/569497824.db2.gz ZXGQVKDXLHJYLL-HOGKFDNTSA-N 0 1 438.499 3.278 50 30 IGEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1OC ZINC000009236417 569514151 /nfs/dbraw/zinc/51/41/51/569514151.db2.gz YKQILMNLGYBYCR-NRFANRHFSA-N 0 1 431.448 3.272 50 30 IGEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000009243221 569514827 /nfs/dbraw/zinc/51/48/27/569514827.db2.gz YRWXATBJALZJBK-OAQYLSRUSA-N 0 1 441.480 3.327 50 30 IGEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009243223 569514880 /nfs/dbraw/zinc/51/48/80/569514880.db2.gz YRWXATBJALZJBK-NRFANRHFSA-N 0 1 441.480 3.327 50 30 IGEAMN 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ZINC000006458860 556089258 /nfs/dbraw/zinc/08/92/58/556089258.db2.gz IMCCMBTYQLVWEX-HXUWFJFHSA-N 0 1 427.428 3.212 50 30 IGEAMN Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)NN(c2cccc(Cl)c2)C1=O ZINC000100282124 556139178 /nfs/dbraw/zinc/13/91/78/556139178.db2.gz RATHPSPJCHDJFH-MHWRWJLKSA-N 0 1 443.850 3.488 50 30 IGEAMN COc1ccc2c(c1)c(C)nc(=NC(=N)NC(=O)c1ccccc1)n2C(=O)c1ccccc1 ZINC000008432167 556171491 /nfs/dbraw/zinc/17/14/91/556171491.db2.gz PBQOSMMYLYCGOX-XLVZBRSZSA-N 0 1 439.475 3.098 50 30 IGEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2ccncc2)[C@H]1c1cccnc1 ZINC000008845222 556226674 /nfs/dbraw/zinc/22/66/74/556226674.db2.gz RREFKIQCJICIJS-NRFANRHFSA-N 0 1 429.432 3.026 50 30 IGEAMN CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2cc(C)ccc2C)CC1 ZINC000008871156 556229663 /nfs/dbraw/zinc/22/96/63/556229663.db2.gz DNJLSGNTFNCKMH-JOCHJYFZSA-N 0 1 449.580 3.427 50 30 IGEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009086216 556245459 /nfs/dbraw/zinc/24/54/59/556245459.db2.gz ZRPWVANGFHKRRS-IBGZPJMESA-N 0 1 426.425 3.218 50 30 IGEAMN COc1ccc(/C=C2\Oc3c(c(C)c(C[NH+](C)C)c([O-])c3CN(C)C)C2=O)cc1OC ZINC000011865249 556664387 /nfs/dbraw/zinc/66/43/87/556664387.db2.gz BOQRIHHIZLIZBI-JAIQZWGSSA-N 0 1 426.513 3.457 50 30 IGEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)ccc1OC ZINC000017161928 556670771 /nfs/dbraw/zinc/67/07/71/556670771.db2.gz UYXSUIOSHKWABR-OAQYLSRUSA-N 0 1 441.480 3.246 50 30 IGEAMN CCCCCCCCCn1c(NN=Cc2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000097968822 556989312 /nfs/dbraw/zinc/98/93/12/556989312.db2.gz QBLIMUCIAZVYOJ-OEAKJJBVSA-N 0 1 442.520 3.031 50 30 IGEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000020263895 557004472 /nfs/dbraw/zinc/00/44/72/557004472.db2.gz XTFCHKIMCWELSE-HXUWFJFHSA-N 0 1 444.915 3.497 50 30 IGEAMN COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000102493427 557335577 /nfs/dbraw/zinc/33/55/77/557335577.db2.gz QNDUPSPDPQBLPQ-NHFXJNLRSA-N 0 1 444.915 3.341 50 30 IGEAMN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(F)cc2)C[C@H](C)O1 ZINC000011691970 557385692 /nfs/dbraw/zinc/38/56/92/557385692.db2.gz SZHYPULPFJGEHA-MDOVXXIYSA-N 0 1 440.500 3.421 50 30 IGEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102803910 557386008 /nfs/dbraw/zinc/38/60/08/557386008.db2.gz BRQUXMUKEMQOAH-NHFXJNLRSA-N 0 1 448.431 3.405 50 30 IGEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCOC)cc1OC ZINC000102874300 557396229 /nfs/dbraw/zinc/39/62/29/557396229.db2.gz MWPLRRLTJAAYCN-JBCNATCCSA-N 0 1 441.480 3.171 50 30 IGEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102878247 557407032 /nfs/dbraw/zinc/40/70/32/557407032.db2.gz OESUMHLNCKGKKW-NHFXJNLRSA-N 0 1 441.480 3.089 50 30 IGEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCO)cc1OC ZINC000102881617 557408123 /nfs/dbraw/zinc/40/81/23/557408123.db2.gz QFVPGFVDWZXEDT-LFVOPCPISA-N 0 1 431.872 3.161 50 30 IGEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000103996710 557446909 /nfs/dbraw/zinc/44/69/09/557446909.db2.gz MNUCRNKASQHMCW-CBLITQMPSA-N 0 1 437.492 3.477 50 30 IGEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000103996704 557447010 /nfs/dbraw/zinc/44/70/10/557447010.db2.gz MNUCRNKASQHMCW-NYSCORLISA-N 0 1 437.492 3.477 50 30 IGEAMN CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)ccc1O ZINC000104066969 557449870 /nfs/dbraw/zinc/44/98/70/557449870.db2.gz FEXSEHXAMOZUDM-HVESIFNPSA-N 0 1 441.440 3.408 50 30 IGEAMN COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)ccc1O ZINC000104222173 557453680 /nfs/dbraw/zinc/45/36/80/557453680.db2.gz OMWHOGXNAGTTMD-IBOXJLQUSA-N 0 1 427.413 3.018 50 30 IGEAMN COC(=O)COc1ccc(C=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 ZINC000252640612 569208638 /nfs/dbraw/zinc/20/86/38/569208638.db2.gz YVOAWNDDIZXVNJ-UHFFFAOYSA-N 0 1 425.466 3.185 50 30 IGEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3ccc(C)o3)C1=O)O2 ZINC000253399937 569264805 /nfs/dbraw/zinc/26/48/05/569264805.db2.gz DLNWIJZBGMKATM-JYFCICGUSA-N 0 1 437.448 3.260 50 30 IGEAMN COc1ccccc1N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)CC1 ZINC000059415282 569461355 /nfs/dbraw/zinc/46/13/55/569461355.db2.gz XLATVRVWGYAYDV-XEKKGZIOSA-N 0 1 440.584 3.344 50 30 IGEAMN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000009015295 569496694 /nfs/dbraw/zinc/49/66/94/569496694.db2.gz BOLUAHJTTSXMQB-NYHFZMIOSA-N 0 1 436.508 3.159 50 30 IGEAMN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(C)cc1 ZINC000009270614 569517625 /nfs/dbraw/zinc/51/76/25/569517625.db2.gz ZBODQABTDIIJRY-OBVHCKHUSA-N 0 1 432.524 3.243 50 30 IGEAMN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCOC)ccc1O ZINC000009272994 569518022 /nfs/dbraw/zinc/51/80/22/569518022.db2.gz UGXPUNSVUNOWNT-OAQYLSRUSA-N 0 1 441.480 3.333 50 30 IGEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009380468 569527902 /nfs/dbraw/zinc/52/79/02/569527902.db2.gz UEKFVYMAJFLZER-UYAOXDASSA-N 0 1 438.436 3.361 50 30 IGEAMN CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)c(C)c2)CC1 ZINC000008687214 132290549 /nfs/dbraw/zinc/29/05/49/132290549.db2.gz QDRZGVYHJHZZEC-QFIPXVFZSA-N 0 1 449.580 3.427 50 30 IGEAMN C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)nc3cc(C)ccn3c2=O)cc1OC ZINC000096115970 518614680 /nfs/dbraw/zinc/61/46/80/518614680.db2.gz AJBUKSKTPXHLRL-KRWDZBQOSA-N 0 1 438.480 3.367 50 30 IGEAMN COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@H]2c2ccccc2C)c1 ZINC000058306446 521817833 /nfs/dbraw/zinc/81/78/33/521817833.db2.gz ACLUAXJMFMADST-HXUWFJFHSA-N 0 1 449.459 3.447 50 30 IGEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccn2)cc1F ZINC000013691117 523572337 /nfs/dbraw/zinc/57/23/37/523572337.db2.gz LHFWXRVZFYVJCC-INIZCTEOSA-N 0 1 426.429 3.172 50 30 IGEAMN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)CC2)cc1 ZINC000061991194 524427466 /nfs/dbraw/zinc/42/74/66/524427466.db2.gz CHDIGQLUUHEUJK-COLUHYSYSA-N 0 1 436.552 3.231 50 30 IGEAMN Cc1cc(O)c(CN2CCN(CCO)CC2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000020649317 525314571 /nfs/dbraw/zinc/31/45/71/525314571.db2.gz FNZMTLXHNUUEQG-HMAPJEAMSA-N 0 1 434.492 3.173 50 30 IGEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc3c(c2)OCO3)c1 ZINC000085412706 525782041 /nfs/dbraw/zinc/78/20/41/525782041.db2.gz IPQJFEYXQULYNQ-UTKZUKDTSA-N 0 1 437.448 3.181 50 30 IGEAMN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001121536 555638212 /nfs/dbraw/zinc/63/82/12/555638212.db2.gz UYOLZAIGRZURMA-IEBWSBKVSA-N 0 1 426.400 3.491 50 30 IGEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009086215 556245506 /nfs/dbraw/zinc/24/55/06/556245506.db2.gz ZRPWVANGFHKRRS-LJQANCHMSA-N 0 1 426.425 3.218 50 30 IGEAMN CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)NC2CCCCC2)C1 ZINC000013810282 556311803 /nfs/dbraw/zinc/31/18/03/556311803.db2.gz VWJAVFXSMOCCHX-PKOBYXMFSA-N 0 1 449.555 3.465 50 30 IGEAMN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc(O)c(Cc2ccccc2)c1=O ZINC000015723206 556572521 /nfs/dbraw/zinc/57/25/21/556572521.db2.gz GYLPWKQGMZOXAC-UHFFFAOYSA-N 0 1 437.521 3.465 50 30 IGEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000017146427 556669961 /nfs/dbraw/zinc/66/99/61/556669961.db2.gz NVVZBQZLAILTIZ-NRFANRHFSA-N 0 1 441.480 3.414 50 30 IGEAMN O=C(c1cccs1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000018209350 556686836 /nfs/dbraw/zinc/68/68/36/556686836.db2.gz OSHBOUWOCDPGCT-SFHVURJKSA-N 0 1 432.929 3.312 50 30 IGEAMN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)c1OC ZINC000020029461 556968414 /nfs/dbraw/zinc/96/84/14/556968414.db2.gz KJCFXLBVBMLNSD-LJQANCHMSA-N 0 1 444.915 3.497 50 30 IGEAMN COc1cc([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc([N+](=O)[O-])c1O ZINC000018197616 557249713 /nfs/dbraw/zinc/24/97/13/557249713.db2.gz AJONZHVWKWGNKI-MGNBDDOMSA-N 0 1 439.453 3.378 50 30 IGEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102726210 557369810 /nfs/dbraw/zinc/36/98/10/557369810.db2.gz JHAYQIRQVCLCFU-MRJHHRETSA-N 0 1 441.480 3.089 50 30 IGEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000102726649 557369831 /nfs/dbraw/zinc/36/98/31/557369831.db2.gz XVVRBSFGUPPEHF-HOGKFDNTSA-N 0 1 438.524 3.466 50 30 IGEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000102726649 557369833 /nfs/dbraw/zinc/36/98/33/557369833.db2.gz XVVRBSFGUPPEHF-HOGKFDNTSA-N 0 1 438.524 3.466 50 30 IGEAMN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000102890911 557405449 /nfs/dbraw/zinc/40/54/49/557405449.db2.gz NOIHRFZSKCIVKX-IUOUCKIRSA-N 0 1 436.508 3.002 50 30 IGEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1 ZINC000102884292 557409139 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CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000102169995 557313965 /nfs/dbraw/zinc/31/39/65/557313965.db2.gz IUPVHIDYLXNDSG-MOBKVPTQSA-N 0 1 438.524 3.410 50 30 IGEAMN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000102169995 557313967 /nfs/dbraw/zinc/31/39/67/557313967.db2.gz IUPVHIDYLXNDSG-MOBKVPTQSA-N 0 1 438.524 3.410 50 30 IGEAMN COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102528339 557353986 /nfs/dbraw/zinc/35/39/86/557353986.db2.gz FBVWHDNWDWUEBX-MOBKVPTQSA-N 0 1 447.491 3.412 50 30 IGEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102698634 557365032 /nfs/dbraw/zinc/36/50/32/557365032.db2.gz ZQMMNNCIQGGVHX-MRJHHRETSA-N 0 1 441.480 3.171 50 30 IGEAMN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102735184 557372558 /nfs/dbraw/zinc/37/25/58/557372558.db2.gz RZOJPHISEJLLDP-XTNNDJGYSA-N 0 1 449.551 3.059 50 30 IGEAMN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102735190 557373018 /nfs/dbraw/zinc/37/30/18/557373018.db2.gz RZOJPHISEJLLDP-FIMCBBJJSA-N 0 1 449.551 3.059 50 30 IGEAMN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)n1 ZINC000102748531 557378934 /nfs/dbraw/zinc/37/89/34/557378934.db2.gz WYGAZFORSXUEEO-GHNGSUTGSA-N 0 1 449.338 3.384 50 30 IGEAMN COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)C(=O)C(=O)N2Cc2cccnc2)c1OC ZINC000102739026 557380106 /nfs/dbraw/zinc/38/01/06/557380106.db2.gz QWTVPUYLAMMGJL-YDJIHCHBSA-N 0 1 448.479 3.061 50 30 IGEAMN COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCN(C)C ZINC000102895226 557406108 /nfs/dbraw/zinc/40/61/08/557406108.db2.gz PWVRJEPXXBORRF-HOGKFDNTSA-N 0 1 438.524 3.466 50 30 IGEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102930208 557413974 /nfs/dbraw/zinc/41/39/74/557413974.db2.gz MLJQQXSZBFZWDP-MRJHHRETSA-N 0 1 441.480 3.089 50 30 IGEAMN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)C[C@@H](C)O1 ZINC000013785527 557836623 /nfs/dbraw/zinc/83/66/23/557836623.db2.gz CSGMGQHZWLTNJH-GGPKGHCWSA-N 0 1 429.524 3.209 50 30 IGEAMN COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)ccc1O ZINC000104222178 568622429 /nfs/dbraw/zinc/62/24/29/568622429.db2.gz OMWHOGXNAGTTMD-UYTDBDHRSA-N 0 1 427.413 3.018 50 30 IGEAMN C=CCN1c2ccccc2[C@@]2(N[C@H](CCCC)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000100753085 568803588 /nfs/dbraw/zinc/80/35/88/568803588.db2.gz RBRWKEPTKIZNHP-BYQMVHIGSA-N 0 1 443.547 3.378 50 30 IGEAMN COc1ccc2c(c1)c(C)nc(=NC(=N)NC(=O)c1ccccc1)n2C(=O)c1ccccc1 ZINC000252623889 569202362 /nfs/dbraw/zinc/20/23/62/569202362.db2.gz PBQOSMMYLYCGOX-UHFFFAOYSA-N 0 1 439.475 3.098 50 30 IGEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1 ZINC000020065566 569333147 /nfs/dbraw/zinc/33/31/47/569333147.db2.gz ZHXHAEMJOUEVBO-FQEVSTJZSA-N 0 1 444.890 3.390 50 30 IGEAMN CCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000020133167 569335538 /nfs/dbraw/zinc/33/55/38/569335538.db2.gz GDVPBEXELRUELV-SFHVURJKSA-N 0 1 429.542 3.299 50 30 IGEAMN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000020262981 569358534 /nfs/dbraw/zinc/35/85/34/569358534.db2.gz CPOUIRGXVPOKDR-IBGZPJMESA-N 0 1 430.526 3.295 50 30 IGEAMN COc1ccc(OC)c(-c2cc(C(=O)N3CCC(Oc4ncccc4C#N)CC3)n[nH]2)c1 ZINC000096119263 569384631 /nfs/dbraw/zinc/38/46/31/569384631.db2.gz NABJRNBSKNKRIO-UHFFFAOYSA-N 0 1 433.468 3.044 50 30 IGEAMN Oc1ccc2ccccc2c1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCOCC2)n1 ZINC000008872386 569480925 /nfs/dbraw/zinc/48/09/25/569480925.db2.gz DAJYFGYDOPYZLC-LFVJCYFKSA-N 0 1 433.516 3.003 50 30 IGEAMN Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cnn1-c1ccccc1 ZINC000009008090 569496205 /nfs/dbraw/zinc/49/62/05/569496205.db2.gz JGCQOUZRZXVLQY-ZHHPLPSFSA-N 0 1 444.535 3.472 50 30 IGEAMN Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009353883 569524954 /nfs/dbraw/zinc/52/49/54/569524954.db2.gz XCDHVEINFQISHX-ZHHPLPSFSA-N 0 1 446.503 3.495 50 30 IGEAMN C=CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCCC)c(=O)c2c1 ZINC000009495297 569540980 /nfs/dbraw/zinc/54/09/80/569540980.db2.gz YRYUHUCWRAQETN-UHFFFAOYSA-N 0 1 439.537 3.439 50 30 IGEAMN C#CCOC[C@@H](O)CN(CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036301535 518300877 /nfs/dbraw/zinc/30/08/77/518300877.db2.gz HZELMTHZEGRKSS-QFIPXVFZSA-N 0 1 449.551 3.339 50 30 IGEAMN C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)nc3ccc(C)cn3c2=O)cc1OC ZINC000096115623 518614852 /nfs/dbraw/zinc/61/48/52/518614852.db2.gz DUZURTDWBQWKGZ-QGZVFWFLSA-N 0 1 438.480 3.367 50 30 IGEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 ZINC000090530616 527672415 /nfs/dbraw/zinc/67/24/15/527672415.db2.gz LFSZLDJSHWDDDA-QFIPXVFZSA-N 0 1 445.475 3.323 50 30 IGEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000013730220 556721488 /nfs/dbraw/zinc/72/14/88/556721488.db2.gz YXMVZWYXRKIPQM-NRFANRHFSA-N 0 1 447.491 3.094 50 30 IGEAMN COc1ccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000013734718 556721915 /nfs/dbraw/zinc/72/19/15/556721915.db2.gz TWKGSNWACJCWLG-JOCHJYFZSA-N 0 1 449.507 3.325 50 30 IGEAMN Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000019902889 556942292 /nfs/dbraw/zinc/94/22/92/556942292.db2.gz WVWYZYYZGZWVCK-JOCHJYFZSA-N 0 1 438.499 3.435 50 30 IGEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccccc3O)C1=O)O2 ZINC000604404211 557247012 /nfs/dbraw/zinc/24/70/12/557247012.db2.gz LKPWCJDOOGQHSZ-OBZJUVQRSA-N 0 1 435.432 3.386 50 30 IGEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101928188 557306599 /nfs/dbraw/zinc/30/65/99/557306599.db2.gz KLVMPUVAAIWNCB-YDJIHCHBSA-N 0 1 440.452 3.450 50 30 IGEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1OCC ZINC000102488709 557331916 /nfs/dbraw/zinc/33/19/16/557331916.db2.gz KZMGYBDTXNYVSH-HOGKFDNTSA-N 0 1 438.524 3.467 50 30 IGEAMN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCN(C)C ZINC000102493094 557335356 /nfs/dbraw/zinc/33/53/56/557335356.db2.gz PMYVDDFDPGBYRS-MOBKVPTQSA-N 0 1 438.524 3.386 50 30 IGEAMN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(F)cc2)C[C@@H](C)O1 ZINC000011691968 557385656 /nfs/dbraw/zinc/38/56/56/557385656.db2.gz SZHYPULPFJGEHA-STXHMFSFSA-N 0 1 440.500 3.421 50 30 IGEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102799625 557389874 /nfs/dbraw/zinc/38/98/74/557389874.db2.gz KCDIHAAEUWWOHN-JXQDGVRSSA-N 0 1 438.436 3.204 50 30 IGEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102799621 557389882 /nfs/dbraw/zinc/38/98/82/557389882.db2.gz KCDIHAAEUWWOHN-CEKHLOFYSA-N 0 1 438.436 3.204 50 30 IGEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102867002 557404791 /nfs/dbraw/zinc/40/47/91/557404791.db2.gz DHIPGHSQGIAZDJ-MRJHHRETSA-N 0 1 441.480 3.256 50 30 IGEAMN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1OC ZINC000104222049 557453689 /nfs/dbraw/zinc/45/36/89/557453689.db2.gz BEZFBOLCRQQFNO-IDTYTIONSA-N 0 1 429.479 3.243 50 30 IGEAMN Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cnn1-c1ccccc1 ZINC000004042114 562941327 /nfs/dbraw/zinc/94/13/27/562941327.db2.gz HGDWZPLKFIHLJB-FQEVSTJZSA-N 0 1 436.537 3.382 50 30 IGEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2ccncc2)[C@@H]1c1cccc(O)c1 ZINC000009292394 562969043 /nfs/dbraw/zinc/96/90/43/562969043.db2.gz YVGYZAOBQLNPJB-JOCHJYFZSA-N 0 1 444.443 3.337 50 30 IGEAMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000001129455 568661502 /nfs/dbraw/zinc/66/15/02/568661502.db2.gz UWJVYTPJQHITBE-UHFFFAOYSA-N 0 1 426.856 3.406 50 30 IGEAMN CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)ccc1O ZINC000006016479 568740034 /nfs/dbraw/zinc/74/00/34/568740034.db2.gz QCKQJGORDHHCSC-HNNXBMFYSA-N 0 1 429.479 3.487 50 30 IGEAMN C=CCN1c2ccccc2[C@@]2(N[C@H](CC(C)C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000169693125 569076618 /nfs/dbraw/zinc/07/66/18/569076618.db2.gz AAPFVZOGMOQGDV-POTDMOMCSA-N 0 1 443.547 3.234 50 30 IGEAMN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009007793 569496182 /nfs/dbraw/zinc/49/61/82/569496182.db2.gz ZSUNUCCVMQFHFT-AYWGPLOBSA-N 0 1 448.519 3.005 50 30 IGEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000009046249 569498268 /nfs/dbraw/zinc/49/82/68/569498268.db2.gz ACPLLWPOMRRTRJ-MOBKVPTQSA-N 0 1 438.524 3.467 50 30 IGEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1Cl ZINC000009065601 569499681 /nfs/dbraw/zinc/49/96/81/569499681.db2.gz QMEOOQIPEYGOSJ-WOOAAIBNSA-N 0 1 432.879 3.471 50 30 IGEAMN Cc1csc([C@@H](C#N)C(=O)COC(=O)[C@H](C)SCC(=O)Nc2ccc(C)cc2)n1 ZINC000009222171 569512683 /nfs/dbraw/zinc/51/26/83/569512683.db2.gz OYYDCAGROUTUOQ-HOCLYGCPSA-N 0 1 431.539 3.240 50 30 IGEAMN Cc1csc(C(C#N)C(=O)COC(=O)[C@H](C)SCC(=O)Nc2ccc(C)cc2)n1 ZINC000009222171 569512684 /nfs/dbraw/zinc/51/26/84/569512684.db2.gz OYYDCAGROUTUOQ-HOCLYGCPSA-N 0 1 431.539 3.240 50 30 IGEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1OC ZINC000009236423 569514134 /nfs/dbraw/zinc/51/41/34/569514134.db2.gz YKQILMNLGYBYCR-OAQYLSRUSA-N 0 1 431.448 3.272 50 30 IGEAMN COC(=O)c1[nH]c2ccccc2c1C=NN1CC(=O)C(c2nc3ccccc3s2)=C1N ZINC000009476592 569539096 /nfs/dbraw/zinc/53/90/96/569539096.db2.gz VONXFIDTSLUFFC-YSURURNPSA-N 0 1 431.477 3.110 50 30 IGEAMN CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(C#N)c3)c2)on1 ZINC000009637772 569554855 /nfs/dbraw/zinc/55/48/55/569554855.db2.gz DJWDIPHLYUVLGZ-UHFFFAOYSA-N 0 1 427.438 3.199 50 30 IGEAMN C#CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)noc1N(CC)CC)C[C@H]1CCCO1 ZINC000036245897 518302265 /nfs/dbraw/zinc/30/22/65/518302265.db2.gz NFBPLVVTNWPSNV-FCHUYYIVSA-N 0 1 441.572 3.180 50 30 IGEAMN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000022275831 519047324 /nfs/dbraw/zinc/04/73/24/519047324.db2.gz VGKCNJSBKSMGIE-QFIPXVFZSA-N 0 1 436.508 3.400 50 30 IGEAMN CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccncc3)CC2)C1=O ZINC000012246885 519340063 /nfs/dbraw/zinc/34/00/63/519340063.db2.gz RJNSFNZUPHJQNK-SANMLTNESA-N 0 1 430.552 3.240 50 30 IGEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OCC ZINC000009177665 521232932 /nfs/dbraw/zinc/23/29/32/521232932.db2.gz LDWZDGNRGPFZQT-YDJIHCHBSA-N 0 1 428.485 3.060 50 30 IGEAMN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c1C ZINC000013692615 521360993 /nfs/dbraw/zinc/36/09/93/521360993.db2.gz CZQRRBSHYFNHDY-SFHVURJKSA-N 0 1 445.541 3.010 50 30 IGEAMN C=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)Nc3ccc(C)c(Cl)c3)co2)CC1 ZINC000034677565 555795695 /nfs/dbraw/zinc/79/56/95/555795695.db2.gz MNCRBSCQOZNUDJ-SFHVURJKSA-N 0 1 432.952 3.333 50 30 IGEAMN CCOc1ccc([C@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008779512 556214281 /nfs/dbraw/zinc/21/42/81/556214281.db2.gz WIFCAOAZIFTNOL-FQEVSTJZSA-N 0 1 442.537 3.057 50 30 IGEAMN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCOC)ccc1O ZINC000009086180 556245472 /nfs/dbraw/zinc/24/54/72/556245472.db2.gz WITJIGOLJYTFQQ-FQEVSTJZSA-N 0 1 427.453 3.024 50 30 IGEAMN CC(=NN=c1cc(C)[nH]c(N2CCOCC2)n1)c1ccc(I)cc1 ZINC000013800774 556310154 /nfs/dbraw/zinc/31/01/54/556310154.db2.gz JJEYZWBIYSNHPA-FYJGNVAPSA-N 0 1 437.285 3.062 50 30 IGEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(O)c1 ZINC000100553300 556618936 /nfs/dbraw/zinc/61/89/36/556618936.db2.gz DNFWFYBJXFVCDM-HOGKFDNTSA-N 0 1 444.443 3.180 50 30 IGEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(OC)c1OC ZINC000017160504 556670534 /nfs/dbraw/zinc/67/05/34/556670534.db2.gz RERBDABYWOMYKR-FQEVSTJZSA-N 0 1 441.480 3.246 50 30 IGEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)ccc1OC ZINC000017161924 556670736 /nfs/dbraw/zinc/67/07/36/556670736.db2.gz UYXSUIOSHKWABR-NRFANRHFSA-N 0 1 441.480 3.246 50 30 IGEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000013730223 556721439 /nfs/dbraw/zinc/72/14/39/556721439.db2.gz YXMVZWYXRKIPQM-OAQYLSRUSA-N 0 1 447.491 3.094 50 30 IGEAMN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)c1OC ZINC000020029460 556968351 /nfs/dbraw/zinc/96/83/51/556968351.db2.gz KJCFXLBVBMLNSD-IBGZPJMESA-N 0 1 444.915 3.497 50 30 IGEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020263695 557004155 /nfs/dbraw/zinc/00/41/55/557004155.db2.gz JDPFSWTVGBLMNO-QFIPXVFZSA-N 0 1 436.508 3.400 50 30 IGEAMN CCOc1ccc(-c2cc(C(=O)N3CCC(NC(=O)c4ccc(C#N)cc4)CC3)n[nH]2)cc1 ZINC000049406707 557102191 /nfs/dbraw/zinc/10/21/91/557102191.db2.gz CWDNKQQNLRLCOL-UHFFFAOYSA-N 0 1 443.507 3.382 50 30 IGEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000024192960 557140371 /nfs/dbraw/zinc/14/03/71/557140371.db2.gz OXHQVVVSUUWPPX-NRFANRHFSA-N 0 1 448.475 3.359 50 30 IGEAMN 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