smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc3c(c2)OCCO3)nc1 ZINC000097991980 520796929 /nfs/dbraw/zinc/79/69/29/520796929.db2.gz AOBAOEGIJPXWFZ-STZFKDTASA-N 0 0 404.492 2.719 10 30 HFEERN C=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)C(=C)C)[C@@H]21 ZINC000169682789 560765495 /nfs/dbraw/zinc/76/54/95/560765495.db2.gz ZXRNSWURARYCTJ-FVQTWHFISA-N 0 0 414.454 2.759 10 30 HFEERN OC[C@@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103537240 568937293 /nfs/dbraw/zinc/93/72/93/568937293.db2.gz INYNVWXTWZIXLY-SCSAIBSYSA-N 0 0 406.163 2.798 10 30 HFEERN Cc1cccc(NC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1 ZINC000006739004 569105671 /nfs/dbraw/zinc/10/56/71/569105671.db2.gz LCEQRLOBBXYIMN-IRXDYDNUSA-N 0 0 401.513 2.737 10 30 HFEERN NC(=S)N/N=C(\CC(=O)/C=C/c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000033745764 569363473 /nfs/dbraw/zinc/36/34/73/569363473.db2.gz GKTOYQBZMHZAHK-NDBAXYOQSA-N 0 0 424.570 2.933 10 30 HFEERN C[C@H](NC(=O)N1CCC[C@@H](c2n[nH]cc2C(=O)N(C)C)C1)c1nc(C(C)(C)C)no1 ZINC000328605262 569418012 /nfs/dbraw/zinc/41/80/12/569418012.db2.gz MXEIAHVCRUBVSY-QWHCGFSZSA-N 0 0 417.514 2.647 10 30 HFEERN CN(C)c1cccc(NC(=O)c2cnn3c2C[C@@H](CNC(=O)c2cccnc2)CC3)n1 ZINC000328608382 569419480 /nfs/dbraw/zinc/41/94/80/569419480.db2.gz YVHMPJAXVRNTAX-HNNXBMFYSA-N 0 0 419.489 2.943 10 30 HFEERN CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc32)OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C ZINC000004097977 291215757 /nfs/dbraw/zinc/21/57/57/291215757.db2.gz JATBXVRRSYYPIL-SKGAYRHUSA-N 0 0 402.399 2.657 10 30 biogenic,in-vitro HFEERN C=CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCCC2)SC1=S ZINC000033444785 518830974 /nfs/dbraw/zinc/83/09/74/518830974.db2.gz YVGJRZHRNDOBRO-NTCAYCPXSA-N 0 0 412.540 2.990 10 30 HFEERN C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCc2cccc(F)c2)c1=O ZINC000015004838 518945902 /nfs/dbraw/zinc/94/59/02/518945902.db2.gz DYQOKTLTROUOCH-UHFFFAOYSA-N 0 0 423.444 2.783 10 30 HFEERN COC(=O)[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2[C@@H](O)C[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 ZINC000118919421 523945451 /nfs/dbraw/zinc/94/54/51/523945451.db2.gz ZYDNRZOTRVTMRC-WNTAZCJMSA-N 0 0 416.514 2.964 10 30 HFEERN COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2[C@@H](O)C[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 ZINC000118919422 559205820 /nfs/dbraw/zinc/20/58/20/559205820.db2.gz ZYDNRZOTRVTMRC-RVHPLBSYSA-N 0 0 416.514 2.964 10 30 HFEERN N#Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3cc(-c4ccncc4)n[nH]3)C2)c1 ZINC000046017307 568423714 /nfs/dbraw/zinc/42/37/14/568423714.db2.gz LJTIYQJQGXMKHY-KRWDZBQOSA-N 0 0 400.442 2.834 10 30 HFEERN CN(CCc1ccncc1)C(=O)c1cnn2c1C[C@@H](CNC(=O)c1cccnc1)CC2 ZINC000328604322 569417365 /nfs/dbraw/zinc/41/73/65/569417365.db2.gz JJAZXMVTBMKFLZ-SFHVURJKSA-N 0 0 418.501 2.555 10 30 HFEERN C=CCOc1ccc(-c2nc3s/c(=C/c4cccc(OC(C)=O)c4)c(=O)n3n2)cc1 ZINC000033383918 519009052 /nfs/dbraw/zinc/00/90/52/519009052.db2.gz XNPGTGOJQDLAEX-CPNJWEJPSA-N 0 0 419.462 2.856 10 30 HFEERN COc1ccc(-n2c(O)cc(SC(N)=NN=C(C)c3ccc(F)cc3)c2O)cc1 ZINC000008573462 524391810 /nfs/dbraw/zinc/39/18/10/524391810.db2.gz PSERZWBHLSCITM-NSTHGIQOSA-N 0 0 414.462 2.938 10 30 HFEERN C[C@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](O)C[C@]2(C)[C@@H]1C(=O)CO ZINC000306122744 524865296 /nfs/dbraw/zinc/86/52/96/524865296.db2.gz YMTMADLUXIRMGX-WJKWJPLVSA-N 0 0 410.913 2.998 10 30 HFEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1 ZINC000020028907 558323049 /nfs/dbraw/zinc/32/30/49/558323049.db2.gz QAMUWEZAPWJTKM-OYYNGEPBSA-N 0 0 413.470 2.871 10 30 HFEERN COC(=O)c1c(C(=O)OC)c(C(=O)c2cccc([N+](=O)[O-])c2)n2ccc(C#N)cc12 ZINC000048544872 558845905 /nfs/dbraw/zinc/84/59/05/558845905.db2.gz XYLJHQQLKSQUEZ-UHFFFAOYSA-N 0 0 407.338 2.523 10 30 HFEERN N#Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)c3cc(-c4ccncc4)n[nH]3)C2)c1 ZINC000046017304 568423717 /nfs/dbraw/zinc/42/37/17/568423717.db2.gz LJTIYQJQGXMKHY-QGZVFWFLSA-N 0 0 400.442 2.834 10 30 HFEERN C=CCOC[C@H](O)CN(CCC(C)C)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 ZINC000036160000 518990899 /nfs/dbraw/zinc/99/08/99/518990899.db2.gz SQWVHPSUCARXIF-OAHLLOKOSA-N 0 0 405.564 2.885 10 30 HFEERN C=CCOc1ccc(-c2nc3s/c(=C/c4ccc(OC(C)=O)cc4)c(=O)n3n2)cc1 ZINC000033599173 519006950 /nfs/dbraw/zinc/00/69/50/519006950.db2.gz SWSUEWJPEJHXOW-CPNJWEJPSA-N 0 0 419.462 2.856 10 30 HFEERN CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@@]21CO1 ZINC000085541546 519755694 /nfs/dbraw/zinc/75/56/94/519755694.db2.gz BDIAUFOIMFAIPU-YCZSINBZSA-N 0 0 422.474 2.662 10 30 biogenic,in-vitro HFEERN OC[C@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103537227 568937322 /nfs/dbraw/zinc/93/73/22/568937322.db2.gz INYNVWXTWZIXLY-BYPYZUCNSA-N 0 0 406.163 2.798 10 30 HFEERN CCOC(=O)[C@H]1[C@H](C(=O)OCC)C(=NNc2ccccc2)C(=O)N1C1CCCCC1 ZINC000110357487 569363621 /nfs/dbraw/zinc/36/36/21/569363621.db2.gz SMOAHKZRNLEGLU-UPOFFBEISA-N 0 0 415.490 2.740 10 30 HFEERN CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]34O[C@@H]4C[C@@]21C ZINC000065740720 569393272 /nfs/dbraw/zinc/39/32/72/569393272.db2.gz MONKXVNQUJNHLQ-YVSLFERZSA-N 0 0 414.498 2.535 10 30 in-vitro HFEERN C#CCOC[C@@H](O)CN(CCC(C)C)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036159401 518295891 /nfs/dbraw/zinc/29/58/91/518295891.db2.gz QNLQDKSNYWBRRM-INIZCTEOSA-N 0 0 417.575 2.722 10 30 HFEERN CC(C)Cn1c2nnc(SCC#N)n2c2cc(C(=O)NC3CCCC3)ccc2c1=O ZINC000032986177 519490816 /nfs/dbraw/zinc/49/08/16/519490816.db2.gz GNXLQXFXYZCJPD-UHFFFAOYSA-N 0 0 424.530 2.988 10 30 HFEERN COCCNC(=O)c1c[nH]nc1[C@@H]1CCCN(C[C@@H](O)c2cc(F)ccc2F)C1 ZINC000328603739 569417070 /nfs/dbraw/zinc/41/70/70/569417070.db2.gz HAFCGIGRYRIPKQ-FZKQIMNGSA-N 0 0 408.449 2.552 10 30 HFEERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2 ZINC000328607141 569418856 /nfs/dbraw/zinc/41/88/56/569418856.db2.gz URVLHAGFQUSFAN-YWZLYKJASA-N 0 0 414.462 2.641 10 30 HFEERN CCN(CC)C(=O)CSc1nnc(NN=Cc2cccc(Br)c2)[nH]1 ZINC000006046210 557685146 /nfs/dbraw/zinc/68/51/46/557685146.db2.gz CRHPZVXESJGORT-RQZCQDPDSA-N 0 0 411.329 2.974 10 30 HFEERN CCOC(=O)CN1C(=O)[C@@]2(c3ccccc3-c3oc(N)nc32)C2=C1CC(C)(C)CC2=O ZINC000020167629 558343143 /nfs/dbraw/zinc/34/31/43/558343143.db2.gz XQMUEDBYTLKPNK-QHCPKHFHSA-N 0 0 421.453 2.572 10 30 HFEERN Cc1cccc(NC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 ZINC000006739006 569105638 /nfs/dbraw/zinc/10/56/38/569105638.db2.gz LCEQRLOBBXYIMN-DLBZAZTESA-N 0 0 401.513 2.737 10 30 HFEERN Cc1ccc(NC(=O)c2cnn3c2C[C@H](CNC(=O)c2cccnc2)CC3)c(=O)[nH]1 ZINC000328606596 569418562 /nfs/dbraw/zinc/41/85/62/569418562.db2.gz SCCGRWWBUMVRHU-CQSZACIVSA-N 0 0 406.446 2.891 10 30 HFEERN CN(C)c1cccc(NC(=O)c2cnn3c2C[C@H](CNC(=O)c2cccnc2)CC3)n1 ZINC000328608383 569419405 /nfs/dbraw/zinc/41/94/05/569419405.db2.gz YVHMPJAXVRNTAX-OAHLLOKOSA-N 0 0 419.489 2.943 10 30 HFEERN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccccc2)cc1 ZINC000103101395 520842445 /nfs/dbraw/zinc/84/24/45/520842445.db2.gz PSXZDLHHKQJHSH-LCPUNJGISA-N 0 0 411.454 2.516 10 30 HFEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000020028950 558323333 /nfs/dbraw/zinc/32/33/33/558323333.db2.gz MQDQNROVPAEDHA-OYYNGEPBSA-N 0 0 413.470 2.871 10 30 HFEERN O=[N+]([O-])c1cccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(Cl)cc2)c1 ZINC000020457190 558370507 /nfs/dbraw/zinc/37/05/07/558370507.db2.gz CJEGUTMUBXNNBL-VXLYETTFSA-N 0 0 405.823 2.951 10 30 HFEERN CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc32)OC(C)(C)[C@@H]1OC(=O)[C@]1(C)O[C@@H]1C ZINC000004097979 560195086 /nfs/dbraw/zinc/19/50/86/560195086.db2.gz JATBXVRRSYYPIL-BOEKQVJSSA-N 0 0 402.399 2.657 10 30 in-vitro HFEERN COCCN1C(=O)C[C@@H](CNC(=O)CCc2ccncc2)[C@@H]1c1cnn(C(C)C)c1 ZINC000328602495 569416527 /nfs/dbraw/zinc/41/65/27/569416527.db2.gz BSGWZEYMAMVOQI-PGRDOPGGSA-N 0 0 413.522 2.984 10 30 HFEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)c2nccnc2N)C1 ZINC000328602374 569416542 /nfs/dbraw/zinc/41/65/42/569416542.db2.gz BMIUHCSVCZXDGO-HNNXBMFYSA-N 0 0 419.489 2.589 10 30 HFEERN C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)C1CC1 ZINC000036072766 518746938 /nfs/dbraw/zinc/74/69/38/518746938.db2.gz AVNNVWZQUFBEQN-UHFFFAOYSA-N 0 0 419.529 2.607 10 30 HFEERN C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]21OCOC12OCCO2 ZINC000077292666 525355032 /nfs/dbraw/zinc/35/50/32/525355032.db2.gz LAWNYDJEUDOXSL-CPDXTSBQSA-N 0 0 420.477 2.801 10 30 in-vitro HFEERN C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1 ZINC000001733351 560184628 /nfs/dbraw/zinc/18/46/28/560184628.db2.gz JFVKWCYZKMUTLH-LERMDLETSA-N 0 0 410.422 2.807 10 30 in-vitro HFEERN C#CCN(Cc1ccco1)Cc1nc2ccccc2c(N2CCN(C(C)=O)CC2)n1 ZINC000020455928 518262499 /nfs/dbraw/zinc/26/24/99/518262499.db2.gz OIAAPXKLSOGOIG-UHFFFAOYSA-N 0 0 403.486 2.527 10 30 HFEERN CC(N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1cccs1 ZINC000009139144 518464445 /nfs/dbraw/zinc/46/44/45/518464445.db2.gz PQQYRBWPHNVOEJ-SFQUDFHCSA-N 0 0 410.477 2.513 10 30 HFEERN C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCc2ccccc2F)c1=O ZINC000014999735 518945004 /nfs/dbraw/zinc/94/50/04/518945004.db2.gz ZKSGGCHPYQWELB-UHFFFAOYSA-N 0 0 423.444 2.783 10 30 HFEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC ZINC000020028954 520500179 /nfs/dbraw/zinc/50/01/79/520500179.db2.gz XDJVHMUKDGEJRE-OYYNGEPBSA-N 0 0 413.470 2.871 10 30 HFEERN CCOC(=O)[C@H](CCOS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C ZINC000044699202 521247232 /nfs/dbraw/zinc/24/72/32/521247232.db2.gz JIEKUIWRCLMXBI-HNNXBMFYSA-N 0 0 401.481 2.547 10 30 in-vitro HFEERN c1cc(N(C[C@@H]2CO2)C[C@@H]2CO2)ccc1Oc1ccc(N(C[C@H]2CO2)C[C@H]2CO2)cc1 ZINC000100014571 559128598 /nfs/dbraw/zinc/12/85/98/559128598.db2.gz RBJHPSNJBPQGKG-SWIJEOLNSA-N 0 0 424.497 2.687 10 30 HFEERN COC(=O)[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2[C@H](O)C[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 ZINC000118913968 559205202 /nfs/dbraw/zinc/20/52/02/559205202.db2.gz ZYDNRZOTRVTMRC-WNWLWPJWSA-N 0 0 416.514 2.964 10 30 HFEERN CCN(CC)c1ccc(CNN2[C@H](S)NN[C@@H]2c2ccc(OC)cc2)c(O)c1 ZINC000261491728 568820236 /nfs/dbraw/zinc/82/02/36/568820236.db2.gz GEHRYBVVONXKAG-VQTJNVASSA-N 0 0 403.552 2.574 10 30 HFEERN NC(=S)NN=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccc(Cl)cc1 ZINC000048553917 569358975 /nfs/dbraw/zinc/35/89/75/569358975.db2.gz ULZAKOCWNCTRSP-VRHSPDTKSA-N 0 0 422.297 2.913 10 30 HFEERN C=CCn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2ccc(F)cc2)c1=O ZINC000034694477 519158198 /nfs/dbraw/zinc/15/81/98/519158198.db2.gz VOAFHODKIYDMQM-UHFFFAOYSA-N 0 0 401.401 2.594 10 30 HFEERN C=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@](C)(OC(=O)C(=C)C)[C@@H]21 ZINC000005118995 557637230 /nfs/dbraw/zinc/63/72/30/557637230.db2.gz ZXRNSWURARYCTJ-IGUVFIMVSA-N 0 0 414.454 2.759 10 30 HFEERN CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12/C=N\O ZINC000077270726 559000200 /nfs/dbraw/zinc/00/02/00/559000200.db2.gz FSQKNRCHTXKHBA-OEHKYLJHSA-N 0 0 417.502 2.678 10 30 in-vitro HFEERN COC1=C(C)[C@@H]2CC(=O)O[C@H]3C[C@H]4[C@H](C)C[C@H](OC(C)=O)C(=O)[C@]4(C)[C@@H](C1=O)[C@]23C ZINC000098214431 559128332 /nfs/dbraw/zinc/12/83/32/559128332.db2.gz XWNXCBLGFWPHOO-PYKZGSSUSA-N 0 0 418.486 2.611 10 30 HFEERN COCCNC(=O)c1c[nH]nc1[C@@H]1CCCN(C[C@H](O)c2cc(F)ccc2F)C1 ZINC000328603736 569417102 /nfs/dbraw/zinc/41/71/02/569417102.db2.gz HAFCGIGRYRIPKQ-ACJLOTCBSA-N 0 0 408.449 2.552 10 30 HFEERN C=CCOC[C@@H](O)CN(CCC(C)C)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 ZINC000036159995 518984050 /nfs/dbraw/zinc/98/40/50/518984050.db2.gz SQWVHPSUCARXIF-HNNXBMFYSA-N 0 0 405.564 2.885 10 30 HFEERN COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](OC(C)=O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C ZINC000096023768 559089686 /nfs/dbraw/zinc/08/96/86/559089686.db2.gz XWNXCBLGFWPHOO-DPQKTLCVSA-N 0 0 418.486 2.611 10 30 biogenic HFEERN Cc1cccc(NC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 ZINC000006739005 569105707 /nfs/dbraw/zinc/10/57/07/569105707.db2.gz LCEQRLOBBXYIMN-IAGOWNOFSA-N 0 0 401.513 2.737 10 30 HFEERN CCN(CC)c1ccc(CNN2[C@@H](S)NN[C@@H]2c2ccc(OC)cc2)c(O)c1 ZINC000198729655 569363602 /nfs/dbraw/zinc/36/36/02/569363602.db2.gz GEHRYBVVONXKAG-PMACEKPBSA-N 0 0 403.552 2.574 10 30 HFEERN CC1(C)OC(=O)C([C@@H]2C(=O)C(Br)=C[C@@H]2N2CCCCCC2)C(=O)O1 ZINC000198711556 569363617 /nfs/dbraw/zinc/36/36/17/569363617.db2.gz HPVWCHWBEXMHHA-NWDGAFQWSA-N 0 0 400.269 2.788 10 30 HFEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(S(=O)(=O)N(C)CC)C1 ZINC000328605054 569417870 /nfs/dbraw/zinc/41/78/70/569417870.db2.gz MCKHEAQPNONPTF-INIZCTEOSA-N 0 0 419.551 2.573 10 30 HFEERN CC(N=Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000033764819 518452863 /nfs/dbraw/zinc/45/28/63/518452863.db2.gz FHOBDJDAQBBHHL-MFOYZWKCSA-N 0 0 413.253 2.841 10 30 HFEERN C=CCON1C(=O)C[C@H](C(=O)OC)C12CCN(Cc1nc3ccccc3s1)CC2 ZINC000072158681 558544436 /nfs/dbraw/zinc/54/44/36/558544436.db2.gz LBNVPUJHKPFJLN-OAHLLOKOSA-N 0 0 415.515 2.770 10 30 HFEERN c1cc(N(C[C@@H]2CO2)C[C@H]2CO2)ccc1Oc1ccc(N(C[C@@H]2CO2)C[C@H]2CO2)cc1 ZINC000101693526 559147775 /nfs/dbraw/zinc/14/77/75/559147775.db2.gz RBJHPSNJBPQGKG-WAPCQROESA-N 0 0 424.497 2.687 10 30 HFEERN N#Cc1cc2c(nc1SCC(=O)Nc1cc(=O)n(-c3ccccc3)[nH]1)CCCC2 ZINC000005936789 568830018 /nfs/dbraw/zinc/83/00/18/568830018.db2.gz GZZYGVAAOVAHMD-UHFFFAOYSA-N 0 0 405.483 2.791 10 30 HFEERN NC(=S)NN=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccc(Cl)cc1 ZINC000048553922 569358894 /nfs/dbraw/zinc/35/88/94/569358894.db2.gz ULZAKOCWNCTRSP-KSJDGYIASA-N 0 0 422.297 2.913 10 30 HFEERN CN(C)C(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000328602935 569416742 /nfs/dbraw/zinc/41/67/42/569416742.db2.gz DGDINKXDAJMLLC-INIZCTEOSA-N 0 0 408.506 2.929 10 30 HFEERN O=C(CCc1ccc(F)cc1)NC[C@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1 ZINC000328604660 569417741 /nfs/dbraw/zinc/41/77/41/569417741.db2.gz KSVQBOIFIUTGCP-KRWDZBQOSA-N 0 0 414.481 2.646 10 30 HFEERN C=CCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@@H](O)COc1ccccc1 ZINC000036160033 518800401 /nfs/dbraw/zinc/80/04/01/518800401.db2.gz AXQPWMDXHRABGC-OAHLLOKOSA-N 0 0 411.527 2.901 10 30 HFEERN O=C1C(=Cc2ccc([N+](=O)[O-])cc2)NC(=S)N1C=C1C(=O)Oc2ccccc2C1=O ZINC000034911924 526945976 /nfs/dbraw/zinc/94/59/76/526945976.db2.gz KXTVNDRZJDUZGB-KDEUEPBXSA-N 0 0 421.390 2.750 10 30 HFEERN NC(=NOC(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F)c1ccccc1 ZINC000020508486 558381725 /nfs/dbraw/zinc/38/17/25/558381725.db2.gz MRVVWMWBLLPKDQ-UHFFFAOYSA-N 0 0 406.286 2.969 10 30 HFEERN NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000261493114 568820594 /nfs/dbraw/zinc/82/05/94/568820594.db2.gz DEXILZZODLBGCW-HNNXBMFYSA-N 0 0 408.201 2.947 10 30 HFEERN C[C@](O)(COc1ccc(N)cc1)C(=O)NC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000498049167 568933826 /nfs/dbraw/zinc/93/38/26/568933826.db2.gz BHPTZMBDPPEFRM-SFHVURJKSA-N 0 0 422.363 2.637 10 30 HFEERN CCN(CC)c1ccc(CNN2[C@H](c3ccc(OC)cc3)NN[C@@H]2S)c(O)c1 ZINC000198729638 569363622 /nfs/dbraw/zinc/36/36/22/569363622.db2.gz GEHRYBVVONXKAG-UXHICEINSA-N 0 0 403.552 2.574 10 30 HFEERN C=C(C)C(=O)O[C@H]1C[C@@H](C)[C@]2(OC)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 ZINC000103002671 291214110 /nfs/dbraw/zinc/21/41/10/291214110.db2.gz YWFWDFNNMSZVOA-JXRWWANWSA-N 0 0 420.458 2.726 10 30 HFEERN CCOC(=O)COc1ccc(Br)cc1/C=C1\C(C)=NN(CCC#N)C1=O ZINC000033745533 520801064 /nfs/dbraw/zinc/80/10/64/520801064.db2.gz BGPUOMQQIQOPIP-XNTDXEJSSA-N 0 0 420.263 2.906 10 30 HFEERN C=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@](C)(OC(=O)C(=C)C)[C@@H]21 ZINC000005119001 557637207 /nfs/dbraw/zinc/63/72/07/557637207.db2.gz ZXRNSWURARYCTJ-UZTVYRAPSA-N 0 0 414.454 2.759 10 30 HFEERN CN1C(=O)C[C@@H](CNC(=O)c2ccccc2C#N)[C@@H]1c1cnn(-c2ccc(F)cc2)c1 ZINC000583614799 560776037 /nfs/dbraw/zinc/77/60/37/560776037.db2.gz NXIQREWQSXBBDU-KSFYIVLOSA-N 0 0 417.444 2.832 10 30 HFEERN CCN(CC)c1ccc(CNN2[C@H](S)NN[C@H]2c2ccc(OC)cc2)c(O)c1 ZINC000261491729 568820259 /nfs/dbraw/zinc/82/02/59/568820259.db2.gz GEHRYBVVONXKAG-WOJBJXKFSA-N 0 0 403.552 2.574 10 30 HFEERN CN(Cc1ccccn1)C(=O)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2 ZINC000328603298 569416879 /nfs/dbraw/zinc/41/68/79/569416879.db2.gz FLDHYHQRYZGHNV-MRXNPFEDSA-N 0 0 404.474 2.513 10 30 HFEERN [NH3+][C@@H](Cc1ccc(OCc2ccccc2)cc1)CN(O)C(=O)CCCCC(=O)[O-] ZINC000016052617 581099040 /nfs/dbraw/zinc/09/90/40/581099040.db2.gz YOYHDDAKAGRLRC-IBGZPJMESA-N 0 0 400.475 2.998 10 30 in-vitro HFEERN C#CCOC[C@H](O)CN(CCC(C)C)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036159406 518307722 /nfs/dbraw/zinc/30/77/22/518307722.db2.gz QNLQDKSNYWBRRM-MRXNPFEDSA-N 0 0 417.575 2.722 10 30 HFEERN C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]21OCO[C@]12COCO2 ZINC000077273583 559000178 /nfs/dbraw/zinc/00/01/78/559000178.db2.gz NRHJKQBNXBOJBW-PHZNQTIWSA-N 0 0 400.471 2.917 10 30 in-vitro HFEERN CC(=O)Nc1ccc(C(C)N=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 ZINC000033926420 519708544 /nfs/dbraw/zinc/70/85/44/519708544.db2.gz IEFNCLBVOBWUIX-YSMPRRRNSA-N 0 0 408.510 2.867 10 30 HFEERN CC(C)CNC(=O)c1ccc2c(c1)n1c(SCC#N)nnc1n(CC(C)C)c2=O ZINC000032986241 519741802 /nfs/dbraw/zinc/74/18/02/519741802.db2.gz OXRPUTKXUFDCDQ-UHFFFAOYSA-N 0 0 412.519 2.702 10 30 HFEERN O=C(CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NO ZINC000020664988 560771709 /nfs/dbraw/zinc/77/17/09/560771709.db2.gz FECXLVUSUSUUDT-UHFFFAOYSA-N 0 0 413.293 2.536 10 30 HFEERN CCOC(=O)[C@H]1C(=NNc2ccccc2)C(=O)N(C2CCCCC2)[C@H]1C(=O)OCC ZINC000110357481 569363610 /nfs/dbraw/zinc/36/36/10/569363610.db2.gz SMOAHKZRNLEGLU-CCEZTCBQSA-N 0 0 415.490 2.740 10 30 HFEERN Cc1noc(C)c1CNC(=O)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2 ZINC000328604082 569417229 /nfs/dbraw/zinc/41/72/29/569417229.db2.gz ILKAXSRWMWCEKU-OAHLLOKOSA-N 0 0 408.462 2.955 10 30 HFEERN C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1 ZINC000004098734 291214381 /nfs/dbraw/zinc/21/43/81/291214381.db2.gz JFVKWCYZKMUTLH-AYPBNUJASA-N 0 0 410.422 2.807 10 30 endogenous,in-man HFEERN N#Cc1cccc(C[NH2+][C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccs3)n2)c1 ZINC000067899034 291227484 /nfs/dbraw/zinc/22/74/84/291227484.db2.gz JEOXZRZMYMZURN-FMWKFLBASA-N 0 0 419.510 2.813 10 30 biogenic HFEERN O=[N+]([O-])c1cc(/C=N\NC(=S)NC[C@@H]2CCCO2)ccc1Sc1ncccn1 ZINC000034859513 527325777 /nfs/dbraw/zinc/32/57/77/527325777.db2.gz NVJLVEBXMSVACY-GMECJLQCSA-N 0 0 418.504 2.513 10 30 HFEERN COc1ccc(NC(=O)C=C(C)NNS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000048547730 569358832 /nfs/dbraw/zinc/35/88/32/569358832.db2.gz DHNMKYLIXSZQLZ-DEDYPNTBSA-N 0 0 420.447 2.595 10 30 HFEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(S(=O)(=O)N(C)CC)C1 ZINC000328605055 569417821 /nfs/dbraw/zinc/41/78/21/569417821.db2.gz MCKHEAQPNONPTF-MRXNPFEDSA-N 0 0 419.551 2.573 10 30 HFEERN C=CCNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC(C)C)sc(=S)n3c2c1 ZINC000020617796 518938424 /nfs/dbraw/zinc/93/84/24/518938424.db2.gz KJJJFRNBWZTNKC-UHFFFAOYSA-N 0 0 402.501 2.626 10 30 HFEERN Cn1c2c(c(N=[N+]=[N-])c(C=O)c1=O)c(=O)n(-c1ccccc1)c(=O)n2-c1ccccc1 ZINC000039123733 527091039 /nfs/dbraw/zinc/09/10/39/527091039.db2.gz LOAZLGNLYURNBI-UHFFFAOYSA-N 0 0 414.381 2.595 10 30 HFEERN N#Cc1c2c(sc1NC(=O)CSc1nnc(NN=Cc3ccco3)[nH]1)CCC2 ZINC000020479519 558374908 /nfs/dbraw/zinc/37/49/08/558374908.db2.gz RVUSJAVVRBBBIS-UFWORHAWSA-N 0 0 413.488 2.996 10 30 HFEERN O=[N+]([O-])c1ccc(N=NCc2ccccc2Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000020494526 558379675 /nfs/dbraw/zinc/37/96/75/558379675.db2.gz KRRXNVMLFNJXJY-XDHOZWIPSA-N 0 0 424.866 2.715 10 30 HFEERN C=C(C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)C(=C)C)[C@@H]21 ZINC000169682790 560765507 /nfs/dbraw/zinc/76/55/07/560765507.db2.gz ZXRNSWURARYCTJ-FGFALIANSA-N 0 0 414.454 2.759 10 30 HFEERN CCCCCCn1c(N=NC(C)c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000048523169 569358336 /nfs/dbraw/zinc/35/83/36/569358336.db2.gz RAWBEZNCZRJYAN-OYKKKHCWSA-N 0 0 412.494 2.848 10 30 HFEERN CCc1ccc(CC(=O)NC[C@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)cc1 ZINC000328606005 569418257 /nfs/dbraw/zinc/41/82/57/569418257.db2.gz QCJLRMVSTQHQAR-IBGZPJMESA-N 0 0 410.518 2.680 10 30 HFEERN CCc1ccc(CC(=O)NC[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)cc1 ZINC000328606008 569418315 /nfs/dbraw/zinc/41/83/15/569418315.db2.gz QCJLRMVSTQHQAR-LJQANCHMSA-N 0 0 410.518 2.680 10 30 HFEERN Cc1ccc(NC(=O)c2cnn3c2C[C@@H](CNC(=O)c2cccnc2)CC3)c(=O)[nH]1 ZINC000328606593 569418560 /nfs/dbraw/zinc/41/85/60/569418560.db2.gz SCCGRWWBUMVRHU-AWEZNQCLSA-N 0 0 406.446 2.891 10 30 HFEERN C=CCN1C(=O)N/C(=C\c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O ZINC000033683820 518839599 /nfs/dbraw/zinc/83/95/99/518839599.db2.gz LGPNCDGKVFJBKA-LGMDPLHJSA-N 0 0 407.426 2.791 10 30 HFEERN C=CCN1c2ccccc2[C@@]2(C(=O)OC3=C2C(=O)CC(C)(C)C3)C(C(=O)OCC)=C1N ZINC000020609276 518877197 /nfs/dbraw/zinc/87/71/97/518877197.db2.gz DIXURFBEVDWMAX-DEOSSOPVSA-N 0 0 422.481 2.864 10 30 HFEERN C=CCN1c2ccccc2[C@]2(C(=O)OC3=C2C(=O)CC(C)(C)C3)C(C(=O)OCC)=C1N ZINC000020609277 518878767 /nfs/dbraw/zinc/87/87/67/518878767.db2.gz DIXURFBEVDWMAX-XMMPIXPASA-N 0 0 422.481 2.864 10 30 HFEERN CC(C)(C(=O)NC[C@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1)c1ccccc1 ZINC000328604113 569417166 /nfs/dbraw/zinc/41/71/66/569417166.db2.gz IOFIANBKOPAOMJ-KRWDZBQOSA-N 0 0 410.518 2.852 10 30 HFEERN CC(C)(C(=O)NC[C@@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1)c1ccccc1 ZINC000328604114 569417258 /nfs/dbraw/zinc/41/72/58/569417258.db2.gz IOFIANBKOPAOMJ-QGZVFWFLSA-N 0 0 410.518 2.852 10 30 HFEERN C[C@H](NC(=O)N1CCC[C@H](c2n[nH]cc2C(=O)N(C)C)C1)c1nc(C(C)(C)C)no1 ZINC000328605263 569418005 /nfs/dbraw/zinc/41/80/05/569418005.db2.gz MXEIAHVCRUBVSY-STQMWFEESA-N 0 0 417.514 2.647 10 30 HFEERN CC(C)(C)c1ccnc(N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C#N)c4)CO[C@H]23)n1 ZINC000005434017 291216669 /nfs/dbraw/zinc/21/66/69/291216669.db2.gz QHGLODQWKYWOSP-QFHJOOASSA-N 0 0 423.473 2.841 10 30 HFEERN O=[N+]([O-])c1cc(/C=N\NC(=S)NC[C@H]2CCCO2)ccc1Sc1ncccn1 ZINC000034859514 527325791 /nfs/dbraw/zinc/32/57/91/527325791.db2.gz NVJLVEBXMSVACY-CROSZVBWSA-N 0 0 418.504 2.513 10 30 HFEERN CC1(C)OC(=O)C([C@@H]2C(=O)C(Br)=C[C@H]2N2CCCCCC2)C(=O)O1 ZINC000198711523 569363608 /nfs/dbraw/zinc/36/36/08/569363608.db2.gz HPVWCHWBEXMHHA-VXGBXAGGSA-N 0 0 400.269 2.788 10 30 HFEERN CN(CCc1ccncc1)C(=O)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2 ZINC000328604320 569417401 /nfs/dbraw/zinc/41/74/01/569417401.db2.gz JJAZXMVTBMKFLZ-GOSISDBHSA-N 0 0 418.501 2.555 10 30 HFEERN COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1C(=O)c1ccc(C#N)cc1 ZINC000012530248 291221131 /nfs/dbraw/zinc/22/11/31/291221131.db2.gz XXCDCFUHWRKFHZ-FQEVSTJZSA-N 0 0 400.438 2.543 10 30 biogenic HFEERN C=CCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@H](O)COc1ccccc1 ZINC000036160029 518801209 /nfs/dbraw/zinc/80/12/09/518801209.db2.gz AXQPWMDXHRABGC-HNNXBMFYSA-N 0 0 411.527 2.901 10 30 HFEERN COC(=O)N[C@@H](CC(=O)N1CCN([C@H](C#N)c2cccnc2C)CC1)c1ccccc1 ZINC000026816189 523458882 /nfs/dbraw/zinc/45/88/82/523458882.db2.gz PMKMCABYJLILBB-LEWJYISDSA-N 0 0 421.501 2.586 10 30 HFEERN C=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@H]2OC(=O)[C@](C)(OC(=O)C(=C)C)[C@@H]21 ZINC000005118997 557637203 /nfs/dbraw/zinc/63/72/03/557637203.db2.gz ZXRNSWURARYCTJ-LAAPOXJFSA-N 0 0 414.454 2.759 10 30 HFEERN O=C(NCCc1nccs1)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2 ZINC000328603338 569416957 /nfs/dbraw/zinc/41/69/57/569416957.db2.gz FSCNLDNNSKEABK-CQSZACIVSA-N 0 0 410.503 2.849 10 30 HFEERN O=C(NC[C@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1)c1cccc(Cl)c1 ZINC000328606623 569418501 /nfs/dbraw/zinc/41/85/01/569418501.db2.gz SEJGLTJIBHGEFY-AWEZNQCLSA-N 0 0 402.882 2.576 10 30 HFEERN CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc32)OC(C)(C)[C@@H]1OC(=O)[C@]1(C)O[C@H]1C ZINC000004097980 291216026 /nfs/dbraw/zinc/21/60/26/291216026.db2.gz JATBXVRRSYYPIL-WPPOSGSLSA-N 0 0 402.399 2.657 10 30 biogenic,in-vitro HFEERN C#CCNC(=O)c1nnc(N2CCN(c3ccccc3Cl)CC2)c2ccccc21 ZINC000034838435 518288439 /nfs/dbraw/zinc/28/84/39/518288439.db2.gz QAGIZYJTEYZNQN-UHFFFAOYSA-N 0 0 405.889 2.973 10 30 HFEERN CC(N=Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)s1 ZINC000035263195 518453758 /nfs/dbraw/zinc/45/37/58/518453758.db2.gz PQYZWQMNXGZPGV-CHHVJCJISA-N 0 0 419.282 2.902 10 30 HFEERN COc1ccccc1C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000229490560 524330795 /nfs/dbraw/zinc/33/07/95/524330795.db2.gz NVTHOMIZTHPVSE-RHRUAYILSA-N 0 0 402.497 2.610 10 30 HFEERN CC1(C)OC(=O)C([C@H]2C(=O)C(Br)=C[C@H]2N2CCCCCC2)C(=O)O1 ZINC000198711506 569363597 /nfs/dbraw/zinc/36/35/97/569363597.db2.gz HPVWCHWBEXMHHA-NEPJUHHUSA-N 0 0 400.269 2.788 10 30 HFEERN Cn1cc(C(N)=O)c([C@H]2CCCN(CC(=O)Nc3nnc(C(C)(C)C)s3)C2)n1 ZINC000328607900 569419312 /nfs/dbraw/zinc/41/93/12/569419312.db2.gz XGUHYPMLESAPDM-NSHDSACASA-N 0 0 405.528 2.920 10 30 HFEERN CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc32)OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@H]1C ZINC000004097978 291216101 /nfs/dbraw/zinc/21/61/01/291216101.db2.gz JATBXVRRSYYPIL-DVOJPAJDSA-N 0 0 402.399 2.657 10 30 biogenic,in-vitro HFEERN CC1(C)OC(=O)C([C@H]2C(=O)C(Br)=C[C@@H]2N2CCCCCC2)C(=O)O1 ZINC000198711537 569363626 /nfs/dbraw/zinc/36/36/26/569363626.db2.gz HPVWCHWBEXMHHA-RYUDHWBXSA-N 0 0 400.269 2.788 10 30 HFEERN CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000022063688 519754866 /nfs/dbraw/zinc/75/48/66/519754866.db2.gz KMSUNGHJCVAKKC-CEDBDYPOSA-N 0 0 414.498 2.583 10 30 in-vitro HFEERN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3C(=O)C[C@@]21C ZINC000256761061 519755209 /nfs/dbraw/zinc/75/52/09/519755209.db2.gz KMSUNGHJCVAKKC-NSJGVDLASA-N 0 0 414.498 2.583 10 30 HFEERN COc1ccc(CN=Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1O ZINC000009613195 523447420 /nfs/dbraw/zinc/44/74/20/523447420.db2.gz GFCNNQJZKMPMFM-XDHOZWIPSA-N 0 0 420.447 2.540 10 30 HFEERN COc1ccccc1NC(CN1CCOCC1)=NS(=O)(=O)c1ccc(C)cc1 ZINC000005896420 557679746 /nfs/dbraw/zinc/67/97/46/557679746.db2.gz BQLLUMILDQEEFG-UHFFFAOYSA-N 0 0 403.504 2.535 10 30 HFEERN CCOC(=O)CN1C(=O)[C@]2(c3ccccc3-c3oc(N)nc32)C2=C1CC(C)(C)CC2=O ZINC000020167628 558343131 /nfs/dbraw/zinc/34/31/31/558343131.db2.gz XQMUEDBYTLKPNK-HSZRJFAPSA-N 0 0 421.453 2.572 10 30 HFEERN Cc1cccc(NC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1 ZINC000006739003 569105659 /nfs/dbraw/zinc/10/56/59/569105659.db2.gz LCEQRLOBBXYIMN-SJORKVTESA-N 0 0 401.513 2.737 10 30 HFEERN C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N(C)Cc2ccccc2)c1=O ZINC000012244723 518946000 /nfs/dbraw/zinc/94/60/00/518946000.db2.gz QDYVAIJOPKQKES-UHFFFAOYSA-N 0 0 419.481 2.986 10 30 HFEERN CCN(CC)S(=O)(=O)c1ccc(N=NCc2cc(OC)ccc2O)c([N+](=O)[O-])c1 ZINC000009373196 520797978 /nfs/dbraw/zinc/79/79/78/520797978.db2.gz XSEWYOBCKACVKI-XDHOZWIPSA-N 0 0 422.463 2.786 10 30 HFEERN c1cc(N(C[C@@H]2CO2)C[C@@H]2CO2)ccc1Oc1ccc(N(C[C@@H]2CO2)C[C@@H]2CO2)cc1 ZINC000100014565 559128635 /nfs/dbraw/zinc/12/86/35/559128635.db2.gz RBJHPSNJBPQGKG-MOUTVQLLSA-N 0 0 424.497 2.687 10 30 HFEERN C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 ZINC000004915324 560200265 /nfs/dbraw/zinc/20/02/65/560200265.db2.gz TVKPTWJPKVSGJB-XHCIOXAKSA-N 0 0 416.514 2.536 10 30 in-vitro HFEERN O=C(CCc1ccc(F)cc1)NC[C@@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1 ZINC000328604661 569417654 /nfs/dbraw/zinc/41/76/54/569417654.db2.gz KSVQBOIFIUTGCP-QGZVFWFLSA-N 0 0 414.481 2.646 10 30 HFEERN CC[C@@H](C)NC(=O)c1ccc2c(c1)n1c(SCC#N)nnc1n(CC(C)C)c2=O ZINC000032986277 522220981 /nfs/dbraw/zinc/22/09/81/522220981.db2.gz RUWBZBLLIFEVGQ-CYBMUJFWSA-N 0 0 412.519 2.844 10 30 HFEERN Nc1ncnc(N=NC=C2CCC(=Cc3ccccc3)C2N2CCOCC2)c1[N+](=O)[O-] ZINC000034690458 527574135 /nfs/dbraw/zinc/57/41/35/527574135.db2.gz FQUYVZPCIOWRQX-RCKSAOSOSA-N 0 0 421.461 2.828 10 30 HFEERN CCOC(=O)c1nc2ccccc2nc1N1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000023332511 559170693 /nfs/dbraw/zinc/17/06/93/559170693.db2.gz YXKCXSATGMGVDZ-UHFFFAOYSA-N 0 0 415.453 2.641 10 30 HFEERN NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000261493115 568820565 /nfs/dbraw/zinc/82/05/65/568820565.db2.gz DEXILZZODLBGCW-OAHLLOKOSA-N 0 0 408.201 2.947 10 30 HFEERN O=C(NC[C@@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1)c1cccc(Cl)c1 ZINC000328606626 569418507 /nfs/dbraw/zinc/41/85/07/569418507.db2.gz SEJGLTJIBHGEFY-CQSZACIVSA-N 0 0 402.882 2.576 10 30 HFEERN C=C(C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)C(=C)C)[C@@H]21 ZINC000169682788 518587144 /nfs/dbraw/zinc/58/71/44/518587144.db2.gz ZXRNSWURARYCTJ-YBWGBFEOSA-N 0 0 414.454 2.759 10 30 HFEERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(SCC#N)nnc1n(CC(C)C)c2=O ZINC000032986278 524000526 /nfs/dbraw/zinc/00/05/26/524000526.db2.gz RUWBZBLLIFEVGQ-ZDUSSCGKSA-N 0 0 412.519 2.844 10 30 HFEERN COc1ccc(OC)c(S(=O)(=O)N/N=C/c2ccc(OC(C)C)c(OC)c2)c1 ZINC000020549991 524874869 /nfs/dbraw/zinc/87/48/69/524874869.db2.gz KGJLCDIPFRLUGV-UDWIEESQSA-N 0 0 408.476 2.812 10 30 HFEERN C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]21OCOC12OCCO2 ZINC000077292669 525355761 /nfs/dbraw/zinc/35/57/61/525355761.db2.gz LAWNYDJEUDOXSL-FXSSSKFRSA-N 0 0 420.477 2.801 10 30 in-vitro HFEERN c1ccc2c(c1)[nH]c1nc(N=NCCN=Nc3nnc4c5ccccc5[nH]c4n3)nnc21 ZINC000020533911 558385199 /nfs/dbraw/zinc/38/51/99/558385199.db2.gz DCNOMOADPNPFCU-VGENTYGXSA-N 0 0 422.416 2.821 10 30 HFEERN c1cc(N(C[C@@H]2CO2)C[C@@H]2CO2)ccc1Oc1ccc(N(C[C@@H]2CO2)C[C@H]2CO2)cc1 ZINC000100014566 559128605 /nfs/dbraw/zinc/12/86/05/559128605.db2.gz RBJHPSNJBPQGKG-YCAMKHIRSA-N 0 0 424.497 2.687 10 30 HFEERN CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000328602936 569416793 /nfs/dbraw/zinc/41/67/93/569416793.db2.gz DGDINKXDAJMLLC-MRXNPFEDSA-N 0 0 408.506 2.929 10 30 HFEERN CN(Cc1ccccn1)C(=O)c1cnn2c1C[C@@H](CNC(=O)c1cccnc1)CC2 ZINC000328603297 569416958 /nfs/dbraw/zinc/41/69/58/569416958.db2.gz FLDHYHQRYZGHNV-INIZCTEOSA-N 0 0 404.474 2.513 10 30 HFEERN Cn1cc(C(N)=O)c([C@@H]2CCCN(CC(=O)Nc3nnc(C(C)(C)C)s3)C2)n1 ZINC000328607899 569419283 /nfs/dbraw/zinc/41/92/83/569419283.db2.gz XGUHYPMLESAPDM-LLVKDONJSA-N 0 0 405.528 2.920 10 30 HFEERN CCOC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)Sc1nnnn1-c1ccccc1 ZINC000033916226 520394487 /nfs/dbraw/zinc/39/44/87/520394487.db2.gz NYMPOXUXRBIYPI-CYVLTUHYSA-N 0 0 413.419 2.651 10 30 HFEERN C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]21OCO[C@@]12COCO2 ZINC000077273596 525341751 /nfs/dbraw/zinc/34/17/51/525341751.db2.gz NRHJKQBNXBOJBW-FCZNNESMSA-N 0 0 400.471 2.917 10 30 in-vitro HFEERN COCCN=C1Nc2ncccc2N[C@]12CCCN(C(=O)c1cccc(OC)c1)C2 ZINC000096309760 568724197 /nfs/dbraw/zinc/72/41/97/568724197.db2.gz BVYQYQFFPOGZCS-QFIPXVFZSA-N 0 0 409.490 2.648 10 30 HFEERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)NCCc1nc(-c2ccccc2)n[nH]1 ZINC000328605602 569418095 /nfs/dbraw/zinc/41/80/95/569418095.db2.gz ODGQLZMGAXGZBS-PXNSSMCTSA-N 0 0 424.505 2.982 10 30 HFEERN C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccccc2OC)cc1 ZINC000021712256 518918972 /nfs/dbraw/zinc/91/89/72/518918972.db2.gz QSBYINLGTQBILJ-IBGZPJMESA-N 0 0 407.470 2.854 10 30 HFEERN C=CCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccccc2OC)cc1 ZINC000021712253 518929106 /nfs/dbraw/zinc/92/91/06/518929106.db2.gz QSBYINLGTQBILJ-LJQANCHMSA-N 0 0 407.470 2.854 10 30 HFEERN C=CCON1C(=O)C[C@@H](C(=O)OC)C12CCN(Cc1nc3ccccc3s1)CC2 ZINC000072158680 518998468 /nfs/dbraw/zinc/99/84/68/518998468.db2.gz LBNVPUJHKPFJLN-HNNXBMFYSA-N 0 0 415.515 2.770 10 30 HFEERN CCCn1c2nnc(SCC#N)n2c2cc(C(=O)NC3CCCC3)ccc2c1=O ZINC000032986100 521641220 /nfs/dbraw/zinc/64/12/20/521641220.db2.gz KZXLJXMAWJCUTB-UHFFFAOYSA-N 0 0 410.503 2.742 10 30 HFEERN COCCN=C1Nc2ncccc2N[C@@]12CCCN(C(=O)c1cccc(OC)c1)C2 ZINC000096309759 522830099 /nfs/dbraw/zinc/83/00/99/522830099.db2.gz BVYQYQFFPOGZCS-JOCHJYFZSA-N 0 0 409.490 2.648 10 30 HFEERN COc1ccc(C=NNc2nnc(SCC(=O)n3nc(C)cc3C)[nH]2)cc1OC ZINC000020352963 523450106 /nfs/dbraw/zinc/45/01/06/523450106.db2.gz AGVMMVSZHVARIU-DJKKODMXSA-N 0 0 415.479 2.514 10 30 HFEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)c2nccnc2N)C1 ZINC000328602375 569416440 /nfs/dbraw/zinc/41/64/40/569416440.db2.gz BMIUHCSVCZXDGO-OAHLLOKOSA-N 0 0 419.489 2.589 10 30 HFEERN CC(=O)O[C@@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]12CO2 ZINC000072181432 574416588 /nfs/dbraw/zinc/41/65/88/574416588.db2.gz PHHROXLDZHUIGO-LQDXOGNASA-N 0 0 424.490 2.742 10 30 endogenous,in-man HFEERN