smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)COc1ccc(NC(=O)[C@H]2CCCCCN2C)cc1 ZINC000820530617 1091625466 /nfs/dbraw/zinc/62/54/66/1091625466.db2.gz NCQAOWGDRZNGJA-QGZVFWFLSA-N 0 1 302.418 3.454 50 30 DGEAMN Cc1cnc(C2CC2)n1[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000581808516 1092280223 /nfs/dbraw/zinc/28/02/23/1092280223.db2.gz XGOIQDCEQCYVAE-QGZVFWFLSA-N 0 1 320.396 3.028 50 30 DGEAMN CC[C@@H](CC#N)NC[C@@H](CC(F)(F)F)NC(=O)OC(C)(C)C ZINC000585086309 1094982997 /nfs/dbraw/zinc/98/29/97/1094982997.db2.gz STDAPIFPOHXLSU-WDEREUQCSA-N 0 1 323.359 3.114 50 30 DGEAMN O[C@@](C#CCN1CCCC1)(c1ccccc1)c1cccc(F)c1 ZINC000004819719 181156818 /nfs/dbraw/zinc/15/68/18/181156818.db2.gz DQFQFRBUYJPXKR-FQEVSTJZSA-N 0 1 309.384 3.161 50 30 DGEAMN CC(C=Nn1c(=S)[nH]nc1-c1cc(C)[nH]n1)=Cc1ccco1 ZINC000005625903 181265550 /nfs/dbraw/zinc/26/55/50/181265550.db2.gz OLWVXNRQNKWEPT-IZMJIURFSA-N 0 1 314.374 3.170 50 30 DGEAMN Cc1[nH]nc2cc(NC(=O)[C@H](C)Oc3ccc(C#N)cc3)ccc12 ZINC000091836567 193115296 /nfs/dbraw/zinc/11/52/96/193115296.db2.gz OYGWDYAVUAJGGZ-LBPRGKRZSA-N 0 1 320.352 3.149 50 30 DGEAMN CN(Cc1cccc(C#N)c1)C(=O)c1ccc(O)c(Cl)c1 ZINC000032459316 182642979 /nfs/dbraw/zinc/64/29/79/182642979.db2.gz MEGKGESLWJEMHJ-UHFFFAOYSA-N 0 1 300.745 3.189 50 30 DGEAMN CC1S/C(=N\N=C\c2ccco2)N(Cc2ccccc2)C1=O ZINC000002321881 431249391 /nfs/dbraw/zinc/24/93/91/431249391.db2.gz MTQSZXLIZBMEJW-GAXXODKWSA-N 0 1 313.382 3.134 50 30 DGEAMN C=CCn1c(=O)cc(O)nc1SCc1ccc(Cl)cc1 ZINC000012379113 431502611 /nfs/dbraw/zinc/50/26/11/431502611.db2.gz KLUYIONWSSGSFZ-UHFFFAOYSA-N 0 1 308.790 3.081 50 30 DGEAMN CN(C)[C@@H](CNc1oc(C(C)(C)C)nc1C#N)c1ccco1 ZINC000027664466 431692397 /nfs/dbraw/zinc/69/23/97/431692397.db2.gz DQPIESNRAHYUSP-LBPRGKRZSA-N 0 1 302.378 3.152 50 30 DGEAMN CN(CC(=O)Nc1ccc(C#N)cc1)[C@H]1CCc2ccccc21 ZINC000029483277 431724629 /nfs/dbraw/zinc/72/46/29/431724629.db2.gz ASPZUNVGZIQDTH-SFHVURJKSA-N 0 1 305.381 3.116 50 30 DGEAMN C=CCn1cc(CN(CCCCO)Cc2ccccc2)c(C)n1 ZINC000055060930 431975166 /nfs/dbraw/zinc/97/51/66/431975166.db2.gz MKHYMGXGQUBRTM-UHFFFAOYSA-N 0 1 313.445 3.152 50 30 DGEAMN Cc1csc(C(C)(C)NCCOc2ccc(CC#N)cc2)n1 ZINC000096443391 431949980 /nfs/dbraw/zinc/94/99/80/431949980.db2.gz XKEYRGOQYTUOEC-UHFFFAOYSA-N 0 1 315.442 3.421 50 30 DGEAMN N#CC(C(=O)CCC(=O)c1cccs1)c1ccc(F)cn1 ZINC000096446487 431950589 /nfs/dbraw/zinc/95/05/89/431950589.db2.gz SOWZHCQFCIMKOR-LLVKDONJSA-N 0 1 302.330 3.122 50 30 DGEAMN COc1ccc2c(C)cc(N=NCc3ccccc3O)nc2c1 ZINC000252622303 432384194 /nfs/dbraw/zinc/38/41/94/432384194.db2.gz NSBGZFQWNYKINF-UHFFFAOYSA-N 0 1 307.353 3.703 50 30 DGEAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc2n[nH]cc2c1 ZINC000409415349 434599434 /nfs/dbraw/zinc/59/94/34/434599434.db2.gz BSKIHIDEDVGAHY-YBFXNURJSA-N 0 1 317.352 3.101 50 30 DGEAMN C=CCn1cc(CNCc2sc(CCC)nc2C)c(C)n1 ZINC000055244810 519280095 /nfs/dbraw/zinc/28/00/95/519280095.db2.gz VGRWHARQRYLHRP-UHFFFAOYSA-N 0 1 304.463 3.385 50 30 DGEAMN COc1cc(O)c(C(=O)/C=C\c2ccc(F)cc2)c(OC)c1 ZINC000033534302 522770991 /nfs/dbraw/zinc/77/09/91/522770991.db2.gz WZCYSJXPWSPCHO-YVMONPNESA-N 0 1 302.301 3.445 50 30 DGEAMN COc1ccc(CN=Nc2nc3ccccc3n2C)cc1OC ZINC000254304959 658073039 /nfs/dbraw/zinc/07/30/39/658073039.db2.gz WZTZRXBSPIDLJH-UHFFFAOYSA-N 0 1 310.357 3.037 50 30 DGEAMN COCCn1c(C)cc(CN=Nc2cccc([N+](=O)[O-])c2)c1C ZINC000254743161 658152401 /nfs/dbraw/zinc/15/24/01/658152401.db2.gz PNSMRMVGBNUERD-UHFFFAOYSA-N 0 1 316.361 3.106 50 30 DGEAMN COc1cc(C=NNc2ccccc2C)cc([N+](=O)[O-])c1O ZINC000254807732 658185938 /nfs/dbraw/zinc/18/59/38/658185938.db2.gz CGAIVBNLKCCNSY-UHFFFAOYSA-N 0 1 301.302 3.063 50 30 DGEAMN N#Cc1ccc(F)c(CN(C[C@@H]2CCCO2)[C@@H]2CCSC2)c1 ZINC000095444981 185367299 /nfs/dbraw/zinc/36/72/99/185367299.db2.gz LINYSSZDXIRISD-CVEARBPZSA-N 0 1 320.433 3.184 50 30 DGEAMN N#Cc1ccc(O)c(NC(=O)c2cc3c(ccc(F)c3F)[nH]2)c1 ZINC000095465927 185371657 /nfs/dbraw/zinc/37/16/57/185371657.db2.gz CROIHNDDACKNST-UHFFFAOYSA-N 0 1 313.263 3.276 50 30 DGEAMN C=CCNCc1cc(OC)c(OCC=C)cc1Br ZINC000004839788 181160634 /nfs/dbraw/zinc/16/06/34/181160634.db2.gz QZAQKMKWQZPHDV-UHFFFAOYSA-N 0 1 312.207 3.298 50 30 DGEAMN C=CCC1S/C(=N\N=C/c2ccc(C(C)(C)C)cc2)NC1=O ZINC000005010281 181190539 /nfs/dbraw/zinc/19/05/39/181190539.db2.gz AJEFXFVPHQADEM-JVVDOCDTSA-N 0 1 315.442 3.482 50 30 DGEAMN N#Cc1ccc(F)c(CN(C[C@@H]2CCCO2)[C@H]2CCSC2)c1 ZINC000108072043 283150624 /nfs/dbraw/zinc/15/06/24/283150624.db2.gz LINYSSZDXIRISD-HOTGVXAUSA-N 0 1 320.433 3.184 50 30 DGEAMN Cc1ccc2nc(SCC(=O)N[C@](C)(C#N)C(C)C)[nH]c2c1 ZINC000006292126 181327303 /nfs/dbraw/zinc/32/73/03/181327303.db2.gz LGDWOUUXGKVPJE-MRXNPFEDSA-N 0 1 316.430 3.018 50 30 DGEAMN COc1cc(O)c(C(=O)/C=C/c2ccccc2OC)c(OC)c1 ZINC000006407719 181338563 /nfs/dbraw/zinc/33/85/63/181338563.db2.gz KKTYCZKXENFEJP-CMDGGOBGSA-N 0 1 314.337 3.314 50 30 biogenic,in-vitro DGEAMN Cn1c(-c2ccccc2)nnc1C(C#N)C(=O)[C@H]1CC=CCC1 ZINC000058304544 184103043 /nfs/dbraw/zinc/10/30/43/184103043.db2.gz FGUBFNCKQTXZGX-ZFWWWQNUSA-N 0 1 306.369 3.015 50 30 DGEAMN Cc1cnn([C@@H](C)[C@H](C)NCc2cn3ccccc3c2C#N)c1 ZINC000069629514 431206348 /nfs/dbraw/zinc/20/63/48/431206348.db2.gz PJKSMRAGABRBBW-GJZGRUSLSA-N 0 1 307.401 3.055 50 30 DGEAMN COc1cccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)c1 ZINC000001257952 431217840 /nfs/dbraw/zinc/21/78/40/431217840.db2.gz OTXIMGRGLLRPFF-GZTJUZNOSA-N 0 1 310.382 3.498 50 30 DGEAMN N#Cc1cccc(CNCc2cccnc2N2CCCCC2)c1 ZINC000071832875 431295328 /nfs/dbraw/zinc/29/53/28/431295328.db2.gz MMTKDEKEHQURRI-UHFFFAOYSA-N 0 1 306.413 3.233 50 30 DGEAMN COc1ccc(CC(=N)NOC(=O)c2ccccc2Cl)cc1 ZINC000004191419 431296248 /nfs/dbraw/zinc/29/62/48/431296248.db2.gz DIVTZONAQQDOKN-UHFFFAOYSA-N 0 1 318.760 3.020 50 30 DGEAMN CCCCCCCc1c(O)n(-c2ccccc2)c(=S)[nH]c1=O ZINC000002689948 431262638 /nfs/dbraw/zinc/26/26/38/431262638.db2.gz ZSXZZWYHIBKTNV-CQSZACIVSA-N 0 1 318.442 3.411 50 30 DGEAMN Cc1cccc(CC2S/C(=N\N=C\c3ccccc3)NC2=O)c1 ZINC000013476745 431558422 /nfs/dbraw/zinc/55/84/22/431558422.db2.gz LKCMSAMGWZYCRC-PUMYGXPMSA-N 0 1 323.421 3.159 50 30 DGEAMN C[C@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccccc1Cl ZINC000018219419 431617706 /nfs/dbraw/zinc/61/77/06/431617706.db2.gz UXSFKLIWUUANID-RFAUZJTJSA-N 0 1 314.776 3.200 50 30 DGEAMN CN(CC(=O)Nc1ccccc1C#N)[C@H]1CCc2ccccc21 ZINC000029482509 431725115 /nfs/dbraw/zinc/72/51/15/431725115.db2.gz YFCRKKWEUXHNTL-SFHVURJKSA-N 0 1 305.381 3.116 50 30 DGEAMN CC[C@H](C)N(CC#Cc1ccccc1)Cc1cnc2nccn2c1 ZINC000055211253 431978257 /nfs/dbraw/zinc/97/82/57/431978257.db2.gz HPJRIOMVGXDNNB-KRWDZBQOSA-N 0 1 318.424 3.382 50 30 DGEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N[C@H]2c2ccc(C)cc2)cc1 ZINC000102801211 431998642 /nfs/dbraw/zinc/99/86/42/431998642.db2.gz LKQJYXAEPZTHQH-UYTDBDHRSA-N 0 1 307.349 3.013 50 30 DGEAMN C=CCN(Cc1csc(-c2cnn(C)c2)n1)C1CCCC1 ZINC000060479068 431999899 /nfs/dbraw/zinc/99/98/99/431999899.db2.gz GVFULKPNSAHFNP-UHFFFAOYSA-N 0 1 302.447 3.474 50 30 DGEAMN CCn1cc(-c2ccc([C@H](C)N3CCOCC3)cc2)cc1C#N ZINC000426485614 433511189 /nfs/dbraw/zinc/51/11/89/433511189.db2.gz LUACCLFMKDAJIH-HNNXBMFYSA-N 0 1 309.413 3.440 50 30 DGEAMN CCOC(=O)c1c[nH]c(NC(=O)[C@@H]2CSc3ccccc32)n1 ZINC000328589845 434287304 /nfs/dbraw/zinc/28/73/04/434287304.db2.gz DRYIEZUHUKDAIK-SNVBAGLBSA-N 0 1 317.370 3.064 50 30 DGEAMN C=CCSc1nnc([C@@H]2CCCN(Cc3ccoc3)C2)n1C ZINC000019227986 519091145 /nfs/dbraw/zinc/09/11/45/519091145.db2.gz SPQAVTXNNSDOQT-CQSZACIVSA-N 0 1 318.446 3.066 50 30 DGEAMN C=CCn1cc(CN2CCN(Cc3cccc(C)c3)CC2)c(C)n1 ZINC000055387415 519277700 /nfs/dbraw/zinc/27/77/00/519277700.db2.gz ATNPUYMENKNNCQ-UHFFFAOYSA-N 0 1 324.472 3.004 50 30 DGEAMN CC(C)c1n[nH]c(NC(=O)Cc2csc(-c3ccoc3)n2)n1 ZINC000071915482 519857669 /nfs/dbraw/zinc/85/76/69/519857669.db2.gz PTZLEJAOLQGQBI-UHFFFAOYSA-N 0 1 317.374 3.475 50 30 DGEAMN CC(C)c1nc(NC(=O)Cc2csc(-c3ccoc3)n2)n[nH]1 ZINC000071915482 519857671 /nfs/dbraw/zinc/85/76/71/519857671.db2.gz PTZLEJAOLQGQBI-UHFFFAOYSA-N 0 1 317.374 3.475 50 30 DGEAMN N#CCCCOc1cccc(CN[C@H]2c3ccccc3C[C@H]2O)c1 ZINC000085333453 526446701 /nfs/dbraw/zinc/44/67/01/526446701.db2.gz QOQQLLXWHGYBPF-UXHICEINSA-N 0 1 322.408 3.117 50 30 DGEAMN Nc1cc(N)nc(SCCC(=O)Nc2cccc(Cl)c2)n1 ZINC000032871076 527456795 /nfs/dbraw/zinc/45/67/95/527456795.db2.gz MURDSPZOQVCDRP-UHFFFAOYSA-N 0 1 323.809 3.065 50 30 DGEAMN N#Cc1ccccc1C[N@@H+]1CC[C@@H](Cc2ccc(C(=O)[O-])cc2)C1 ZINC000072447147 191168658 /nfs/dbraw/zinc/16/86/58/191168658.db2.gz MVRGUTZPIIHABE-INIZCTEOSA-N 0 1 320.392 3.321 50 30 DGEAMN N#Cc1ccccc1C[N@@H+]1CC[C@H](Cc2ccc(C(=O)[O-])cc2)C1 ZINC000072447146 191168874 /nfs/dbraw/zinc/16/88/74/191168874.db2.gz MVRGUTZPIIHABE-MRXNPFEDSA-N 0 1 320.392 3.321 50 30 DGEAMN C=CCOc1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000002187155 180914675 /nfs/dbraw/zinc/91/46/75/180914675.db2.gz ZEYKKDQXEAYYNV-UHFFFAOYSA-N 0 1 303.383 3.361 50 30 DGEAMN CCN(CC)CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000019796953 182150635 /nfs/dbraw/zinc/15/06/35/182150635.db2.gz PLQCQYJFTKQHLT-UHFFFAOYSA-N 0 1 305.447 3.169 50 30 DGEAMN CN(C)Cc1cccc(C(=O)/C=C\c2ncc(Cl)n2C)c1 ZINC000606445639 400914645 /nfs/dbraw/zinc/91/46/45/400914645.db2.gz YJKMVJFHHAFDKW-FPLPWBNLSA-N 0 1 303.793 3.031 50 30 DGEAMN CC(C)N(Cc1ccc(C#N)cc1)C(=O)c1cc(C2CC2)[nH]n1 ZINC000069009011 431154838 /nfs/dbraw/zinc/15/48/38/431154838.db2.gz NIEJVERZCPICRX-UHFFFAOYSA-N 0 1 308.385 3.210 50 30 DGEAMN Cc1cnn([C@H](C)[C@H](C)NCc2cn3ccccc3c2C#N)c1 ZINC000069629517 431204574 /nfs/dbraw/zinc/20/45/74/431204574.db2.gz PJKSMRAGABRBBW-LSDHHAIUSA-N 0 1 307.401 3.055 50 30 DGEAMN Oc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)c(O)c1 ZINC000001307729 431220126 /nfs/dbraw/zinc/22/01/26/431220126.db2.gz FZOSBVTXMFUPRU-CXUHLZMHSA-N 0 1 318.402 3.282 50 30 DGEAMN Cc1ccc(O[C@H](C)C(=O)Nc2nc(-c3ccco3)n[nH]2)cc1 ZINC000012935478 431538573 /nfs/dbraw/zinc/53/85/73/431538573.db2.gz LMCZUAPFTBXLOQ-LLVKDONJSA-N 0 1 312.329 3.429 50 30 DGEAMN CN(Cc1cccc(C#N)c1)Cc1ccccc1N1CCOCC1 ZINC000016424450 431612203 /nfs/dbraw/zinc/61/22/03/431612203.db2.gz PNAXLJDCYCLRDN-UHFFFAOYSA-N 0 1 321.424 3.027 50 30 DGEAMN C=CCN(Cc1cccn1Cc1ccc(F)cc1)C[C@H](C)O ZINC000035840602 431832995 /nfs/dbraw/zinc/83/29/95/431832995.db2.gz PNHVTDVLNHICMT-HNNXBMFYSA-N 0 1 302.393 3.044 50 30 DGEAMN CN(CC#CCNC(=O)Nc1cccs1)Cc1ccccc1 ZINC000085470641 431839647 /nfs/dbraw/zinc/83/96/47/431839647.db2.gz BFMXCTVHAJGIFN-UHFFFAOYSA-N 0 1 313.426 3.005 50 30 DGEAMN C=CCn1cc(CN(Cc2ccsc2)[C@H](CC)CO)c(C)n1 ZINC000055386552 431980785 /nfs/dbraw/zinc/98/07/85/431980785.db2.gz TVVKSARWAPTUTB-QGZVFWFLSA-N 0 1 319.474 3.212 50 30 DGEAMN CSc1cc(C(O)=C(C#N)c2nc3ccccc3[nH]2)ccn1 ZINC000097048953 431958527 /nfs/dbraw/zinc/95/85/27/431958527.db2.gz JYXVBYBKLGJUKX-LLVKDONJSA-N 0 1 308.366 3.170 50 30 DGEAMN C[C@@H](OCc1ccccc1)C(=O)Nc1nc(-c2ccccn2)n[nH]1 ZINC000053527317 431964272 /nfs/dbraw/zinc/96/42/72/431964272.db2.gz DVDZKJFPDZCHBT-GFCCVEGCSA-N 0 1 323.356 3.060 50 30 DGEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N[C@@H]1c1ccccc1 ZINC000102598762 431995408 /nfs/dbraw/zinc/99/54/08/431995408.db2.gz DKSKWYQMPBCSOJ-SXWSKBOKSA-N 0 1 313.740 3.049 50 30 DGEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@H]2c2ccccc2)cc1 ZINC000102802312 431998633 /nfs/dbraw/zinc/99/86/33/431998633.db2.gz RVQWLRSCAVZACB-UYTDBDHRSA-N 0 1 307.349 3.047 50 30 DGEAMN CCn1cc(-c2ccc([C@@H](C)N3CCOCC3)cc2)cc1C#N ZINC000426485616 433513282 /nfs/dbraw/zinc/51/32/82/433513282.db2.gz LUACCLFMKDAJIH-OAHLLOKOSA-N 0 1 309.413 3.440 50 30 DGEAMN Cc1c(-c2ccc([C@@H](C)N3CCOCC3)cc2)cc(C#N)n1C ZINC000426472747 433507338 /nfs/dbraw/zinc/50/73/38/433507338.db2.gz MOXJWMOIGRXKGH-CQSZACIVSA-N 0 1 309.413 3.265 50 30 DGEAMN CC(=O)Nc1ccc(CCNC(=O)C(C)(C)c2cnc[nH]2)cc1 ZINC000328594436 434288821 /nfs/dbraw/zinc/28/88/21/434288821.db2.gz JUNDFXMVAWHADU-UHFFFAOYSA-N 0 1 314.389 3.494 50 30 DGEAMN C=CCOC[C@@H](O)CN(Cc1ccco1)Cc1cccc(C)c1 ZINC000036098682 518990392 /nfs/dbraw/zinc/99/03/92/518990392.db2.gz DHCCMCWXJUCSLT-SFHVURJKSA-N 0 1 315.413 3.154 50 30 DGEAMN COc1cc(C=NNc2ccc(Cl)cc2)cc([N+](=O)[O-])c1O ZINC000036046211 521991795 /nfs/dbraw/zinc/99/17/95/521991795.db2.gz CSOMXXDTVVYSPW-LZYBPNLTSA-N 0 1 321.720 3.408 50 30 DGEAMN COc1ccc(/C=C/C(=O)c2ccc(NC(C)=O)cc2O)cc1 ZINC000032502216 523402009 /nfs/dbraw/zinc/40/20/09/523402009.db2.gz HPFFXHVTINBJOP-BJMVGYQFSA-N 0 1 311.337 3.255 50 30 DGEAMN COc1cc(C=NNc2ccc(C)cc2)cc([N+](=O)[O-])c1O ZINC000254622512 658130909 /nfs/dbraw/zinc/13/09/09/658130909.db2.gz BLFSNGPESUHILW-UHFFFAOYSA-N 0 1 301.302 3.063 50 30 DGEAMN CC[C@H](CC#N)NC[C@@H](CC(F)(F)F)NC(=O)OC(C)(C)C ZINC000585086306 1094983130 /nfs/dbraw/zinc/98/31/30/1094983130.db2.gz STDAPIFPOHXLSU-GHMZBOCLSA-N 0 1 323.359 3.114 50 30 DGEAMN O=c1[nH]c2ccccc2nc1NN=Cc1c(F)cccc1Cl ZINC000004003213 181061497 /nfs/dbraw/zinc/06/14/97/181061497.db2.gz MILWYUDORQOMFO-QGMBQPNBSA-N 0 1 316.723 3.162 50 30 DGEAMN Cc1ccccc1CC1S/C(=N\N=C\c2ccccc2)NC1=O ZINC000004075917 181070238 /nfs/dbraw/zinc/07/02/38/181070238.db2.gz VQOSRGSWAUCVNL-QUYZQLMHSA-N 0 1 323.421 3.159 50 30 DGEAMN Cc1cccc(CC2S/C(=N\N=C\c3ccccc3)NC2=O)c1 ZINC000004159977 181079634 /nfs/dbraw/zinc/07/96/34/181079634.db2.gz LKCMSAMGWZYCRC-QUYZQLMHSA-N 0 1 323.421 3.159 50 30 DGEAMN O[C@](C#CCN1CCCC1)(c1ccccc1)c1cccc(F)c1 ZINC000004819720 181156510 /nfs/dbraw/zinc/15/65/10/181156510.db2.gz DQFQFRBUYJPXKR-HXUWFJFHSA-N 0 1 309.384 3.161 50 30 DGEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N[C@H]1c1ccccc1 ZINC000005819259 181286890 /nfs/dbraw/zinc/28/68/90/181286890.db2.gz HXEPWZNMUOOQGK-AWEZNQCLSA-N 0 1 313.740 3.206 50 30 DGEAMN Cc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1C#N ZINC000016101586 182034390 /nfs/dbraw/zinc/03/43/90/182034390.db2.gz DQSLDDOUYRJDEP-UHFFFAOYSA-N 0 1 306.774 3.321 50 30 DGEAMN COc1ccccc1[C@@H](C)N[C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000057679369 184046003 /nfs/dbraw/zinc/04/60/03/184046003.db2.gz DTWJPDQTCYPAQU-KGLIPLIRSA-N 0 1 323.396 3.245 50 30 DGEAMN COc1ccccc1[C@@H](C)N[C@H](C)C(=O)Nc1ccccc1C#N ZINC000057679409 184046025 /nfs/dbraw/zinc/04/60/25/184046025.db2.gz VLNSERAETLKFLW-ZIAGYGMSSA-N 0 1 323.396 3.245 50 30 DGEAMN N#Cc1ccc(F)c(CN(C[C@H]2CCCO2)[C@H]2CCSC2)c1 ZINC000241277715 256603177 /nfs/dbraw/zinc/60/31/77/256603177.db2.gz LINYSSZDXIRISD-JKSUJKDBSA-N 0 1 320.433 3.184 50 30 DGEAMN Oc1c(Br)cc(Br)cc1/C=N/C1CC1 ZINC000006785605 285379788 /nfs/dbraw/zinc/37/97/88/285379788.db2.gz IOVFQGGCRIAERU-WLRTZDKTSA-N 0 1 318.996 3.499 50 30 DGEAMN COC(=O)[C@@H](C)[C@H](NCc1ccc(C#N)cc1)c1ccccc1 ZINC000079937360 400907592 /nfs/dbraw/zinc/90/75/92/400907592.db2.gz YJDAMBICRLPGQI-KSSFIOAISA-N 0 1 308.381 3.198 50 30 DGEAMN COc1cccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccccc2)c1 ZINC000000550981 431199319 /nfs/dbraw/zinc/19/93/19/431199319.db2.gz PPHASTBVBXTKJM-KRWDZBQOSA-N 0 1 323.348 3.184 50 30 DGEAMN CCOc1ccc(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)cc1 ZINC000003091535 431280180 /nfs/dbraw/zinc/28/01/80/431280180.db2.gz IBSUMVVUQYSNEN-LICLKQGHSA-N 0 1 316.313 3.458 50 30 DGEAMN CSc1cccc(NS(=O)(=O)c2ccccc2C#N)c1 ZINC000008195571 431385497 /nfs/dbraw/zinc/38/54/97/431385497.db2.gz KNMRVJKZNWAKGD-UHFFFAOYSA-N 0 1 304.396 3.081 50 30 DGEAMN Cc1nn(-c2ccc(NN=Cc3cccs3)nn2)c(C)c1C ZINC000013944095 431573233 /nfs/dbraw/zinc/57/32/33/431573233.db2.gz FHKXBINNVVPFIO-CXUHLZMHSA-N 0 1 312.402 3.095 50 30 DGEAMN Cc1cc(C)nc([C@H](C#N)C(=O)c2cc(F)c(F)c(F)c2)n1 ZINC000078410993 431666875 /nfs/dbraw/zinc/66/68/75/431666875.db2.gz CNEJCUZSLKXILJ-SNVBAGLBSA-N 0 1 305.259 3.001 50 30 DGEAMN Cc1cc(C)nc(C(C#N)C(=O)c2cc(F)c(F)c(F)c2)n1 ZINC000078410993 431666883 /nfs/dbraw/zinc/66/68/83/431666883.db2.gz CNEJCUZSLKXILJ-SNVBAGLBSA-N 0 1 305.259 3.001 50 30 DGEAMN CN(C)[C@@H](CNc1oc(-c2ccco2)nc1C#N)c1ccco1 ZINC000027740739 431695360 /nfs/dbraw/zinc/69/53/60/431695360.db2.gz IEMURDOABCZMSG-LBPRGKRZSA-N 0 1 312.329 3.114 50 30 DGEAMN COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccccc1O ZINC000048057091 431918202 /nfs/dbraw/zinc/91/82/02/431918202.db2.gz FLADQPAHTPZATB-CMDGGOBGSA-N 0 1 314.337 3.314 50 30 DGEAMN COc1ccc(CN[C@@H](C)c2cccc(C#N)c2)cc1NC(C)=O ZINC000097034493 431956143 /nfs/dbraw/zinc/95/61/43/431956143.db2.gz CZARBLSDJLINGH-ZDUSSCGKSA-N 0 1 323.396 3.376 50 30 DGEAMN Cc1csc(C2=C(N)N(N=Cc3cccs3)CC2=O)n1 ZINC000102728227 431997386 /nfs/dbraw/zinc/99/73/86/431997386.db2.gz YKIQVONXMBUOIV-VOKXQCRASA-N 0 1 304.400 3.109 50 30 DGEAMN COc1ccc(C=NNc2ccccn2)cc1Br ZINC000252591407 432382862 /nfs/dbraw/zinc/38/28/62/432382862.db2.gz BBFNBGRYHQINQT-UHFFFAOYSA-N 0 1 306.163 3.299 50 30 DGEAMN CC(=Nc1ccccc1)C1C(=O)N[C@H](Cc2ccccc2)C1=O ZINC000254119804 432401561 /nfs/dbraw/zinc/40/15/61/432401561.db2.gz IHXKJZIDPGITHW-MRXNPFEDSA-N 0 1 306.365 3.332 50 30 DGEAMN COc1ccc(C(C)=NN=c2[nH]c3ccccc3[nH]2)cc1OC ZINC000254385874 432402234 /nfs/dbraw/zinc/40/22/34/432402234.db2.gz GXJYIOZSBAJANT-UHFFFAOYSA-N 0 1 310.357 3.416 50 30 DGEAMN C=CCn1c(CNC)nnc1SCC1CCC(F)(F)CC1 ZINC000426547580 433529629 /nfs/dbraw/zinc/52/96/29/433529629.db2.gz HCJYMPILFHLVTM-UHFFFAOYSA-N 0 1 316.421 3.101 50 30 DGEAMN O=C(Nc1ccc(-c2nnc[nH]2)cc1F)[C@H]1CCCCC(=O)N1 ZINC000328599230 434286723 /nfs/dbraw/zinc/28/67/23/434286723.db2.gz QSBOKEQNHCHQJS-GFCCVEGCSA-N 0 1 317.324 3.098 50 30 DGEAMN COc1cc(/C=C/C(=O)c2ccccc2F)cc([N+](=O)[O-])c1O ZINC000034860443 521939542 /nfs/dbraw/zinc/93/95/42/521939542.db2.gz ICPOWOYYVANASZ-VOTSOKGWSA-N 0 1 317.272 3.344 50 30 DGEAMN Cc1ccc(CN(CC(=O)N[C@@](C)(C#N)C2CC2)C(C)C)s1 ZINC000058147675 524404002 /nfs/dbraw/zinc/40/40/02/524404002.db2.gz JLLIDUKNOBGNGS-KRWDZBQOSA-N 0 1 319.474 3.075 50 30 DGEAMN N=C(Cc1ccc(Cl)cc1)NOC(=O)C=Cc1ccccc1 ZINC000004886985 526814767 /nfs/dbraw/zinc/81/47/67/526814767.db2.gz NWURZDZPOXUCMD-DHZHZOJOSA-N 0 1 314.772 3.411 50 30 DGEAMN C[C@@H](CC#N)NCCC(=O)Nc1cc(Cl)ccc1Cl ZINC000585116233 547024823 /nfs/dbraw/zinc/02/48/23/547024823.db2.gz MWYASXGCFQGVNP-VIFPVBQESA-N 0 1 300.189 3.214 50 30 DGEAMN COC[C@H](C)N(Cc1c[nH]c(C#N)c1)Cc1cccc(F)c1 ZINC000952988474 662210851 /nfs/dbraw/zinc/21/08/51/662210851.db2.gz RKNUCVLWICODJV-ZDUSSCGKSA-N 0 1 301.365 3.063 50 30 DGEAMN C[C@H](NCc1ccc(C#N)cc1F)c1ccc([S@@](C)=O)cc1 ZINC000095421991 185360967 /nfs/dbraw/zinc/36/09/67/185360967.db2.gz OQTVSXZPNANJPU-YTEVENLXSA-N 0 1 316.401 3.286 50 30 DGEAMN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc(-c2nnc[nH]2)cc1 ZINC000067774776 190721758 /nfs/dbraw/zinc/72/17/58/190721758.db2.gz WJUNVPCGVJRXKH-CZUORRHYSA-N 0 1 308.385 3.207 50 30 DGEAMN N#Cc1ccccc1C[N@@H+]1CC[C@H](Cc2cccc(C(=O)[O-])c2)C1 ZINC000072143642 191050141 /nfs/dbraw/zinc/05/01/41/191050141.db2.gz BGLFDFWYVCEQQO-MRXNPFEDSA-N 0 1 320.392 3.321 50 30 DGEAMN CCn1cc(CN2CCN(Cc3cccc(C)c3)CC2)cc1C#N ZINC000072166251 191064942 /nfs/dbraw/zinc/06/49/42/191064942.db2.gz KQNLIOFUUMHDEW-UHFFFAOYSA-N 0 1 322.456 3.006 50 30 DGEAMN Cc1ccnc2[nH]c([C@H](C#N)C(=O)c3ccc(C)c(F)c3)nc21 ZINC000072296123 191112359 /nfs/dbraw/zinc/11/23/59/191112359.db2.gz RGBNSWOBAKMMAD-GFCCVEGCSA-N 0 1 308.316 3.204 50 30 DGEAMN Cc1ccc(C(=N)NOC(=O)c2ccc(C)cc2Cl)cc1 ZINC000004682701 181136565 /nfs/dbraw/zinc/13/65/65/181136565.db2.gz VGWZLJJPLHKPFP-UHFFFAOYSA-N 0 1 302.761 3.434 50 30 DGEAMN Cc1nc2ccccc2nc1N=NCc1cccc([N+](=O)[O-])c1 ZINC000004762624 181149199 /nfs/dbraw/zinc/14/91/99/181149199.db2.gz GKMLGLQNXGAGAE-LICLKQGHSA-N 0 1 307.313 3.292 50 30 DGEAMN CCc1ccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)o1 ZINC000067834380 432043212 /nfs/dbraw/zinc/04/32/12/432043212.db2.gz NFSZTIXZOSKIAY-IINYFYTJSA-N 0 1 308.385 3.049 50 30 DGEAMN C=CCC1S/C(=N\N=C/c2ccc(C(C)(C)C)cc2)NC1=O ZINC000005010280 181190623 /nfs/dbraw/zinc/19/06/23/181190623.db2.gz AJEFXFVPHQADEM-DZBQEORWSA-N 0 1 315.442 3.482 50 30 DGEAMN Cc1ccc2nc(C3C(O)=CN(C4CCCCCC4)C3=N)[nH]c2c1 ZINC000005182905 181214210 /nfs/dbraw/zinc/21/42/10/181214210.db2.gz JFBINPFGDZAGQN-UHFFFAOYSA-N 0 1 324.428 3.106 50 30 DGEAMN Cc1ccc2nc(SCC(=O)Nc3ccc(C#N)cc3)[nH]c2c1 ZINC000005687254 181273185 /nfs/dbraw/zinc/27/31/85/181273185.db2.gz FRYXGCKZERMKNX-UHFFFAOYSA-N 0 1 322.393 3.474 50 30 DGEAMN C=CC[C@@]1(C(=O)[O-])CCC[N@@H+](Cc2cncn2C2CCCC2)C1 ZINC000091616740 193079602 /nfs/dbraw/zinc/07/96/02/193079602.db2.gz RUGNLBPWTWYOQA-GOSISDBHSA-N 0 1 317.433 3.241 50 30 DGEAMN COc1ccc(-c2nc(Nc3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000040544155 183099171 /nfs/dbraw/zinc/09/91/71/183099171.db2.gz TUIKZFVKFYIXDZ-UHFFFAOYSA-N 0 1 318.336 3.061 50 30 DGEAMN O=C(Cn1ccc2ccccc21)Nc1nc(-c2ccccn2)n[nH]1 ZINC000058322910 184105002 /nfs/dbraw/zinc/10/50/02/184105002.db2.gz KWINIKFNCUMMQP-UHFFFAOYSA-N 0 1 318.340 3.110 50 30 DGEAMN Cc1csc(C(C#N)C(=O)c2cccc(-c3noc(C)n3)c2)n1 ZINC000076089971 400634056 /nfs/dbraw/zinc/63/40/56/400634056.db2.gz BUCMUERTAZCFRM-ZDUSSCGKSA-N 0 1 324.365 3.300 50 30 DGEAMN COc1ccc(C(=N)NOC(=O)c2ccc(C)cc2Cl)cc1 ZINC000004755300 274105389 /nfs/dbraw/zinc/10/53/89/274105389.db2.gz QUHWSJSDQPRSNF-UHFFFAOYSA-N 0 1 318.760 3.134 50 30 DGEAMN COc1ccc([C@@H]2CC(=O)C3=CN[C@H]4CCCC[C@@H]4N=C3C2)cc1 ZINC000005342770 277927025 /nfs/dbraw/zinc/92/70/25/277927025.db2.gz QYPRBYLRUZASNE-WBAXXEDZSA-N 0 1 324.424 3.381 50 30 DGEAMN COc1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccccc2)cc1 ZINC000000444259 431182301 /nfs/dbraw/zinc/18/23/01/431182301.db2.gz HCZLIWIDIICWKB-KRWDZBQOSA-N 0 1 323.348 3.184 50 30 DGEAMN Cc1n[nH]c2c1[C@@H](c1ccccn1)C1=C(CC(C)(C)CC1=O)N2 ZINC000004864758 431303062 /nfs/dbraw/zinc/30/30/62/431303062.db2.gz TXDQGBBBTIUCBD-MRXNPFEDSA-N 0 1 308.385 3.314 50 30 DGEAMN CCCCCCCc1c(O)n(-c2ccccc2)c(=S)[nH]c1=O ZINC000002689947 431263474 /nfs/dbraw/zinc/26/34/74/431263474.db2.gz ZSXZZWYHIBKTNV-AWEZNQCLSA-N 0 1 318.442 3.411 50 30 DGEAMN C[C@H]1C[C@H](C)CN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1 ZINC000013042169 431543993 /nfs/dbraw/zinc/54/39/93/431543993.db2.gz FKKIZTIWKYSTHI-RYUDHWBXSA-N 0 1 305.809 3.128 50 30 DGEAMN CC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@H]1c1ccccn1 ZINC000015108037 431604029 /nfs/dbraw/zinc/60/40/29/431604029.db2.gz LWSZYFSVZXFOQQ-KRWDZBQOSA-N 0 1 304.353 3.287 50 30 DGEAMN COCC(=O)C(C#N)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000041548713 431860706 /nfs/dbraw/zinc/86/07/06/431860706.db2.gz XDBIBBGCPBOXLF-MRVPVSSYSA-N 0 1 314.288 3.138 50 30 DGEAMN N#Cc1cccc(CNCc2cccc(NC(=O)C3CC3)c2)c1 ZINC000048355052 431924752 /nfs/dbraw/zinc/92/47/52/431924752.db2.gz DUDZKWZCILNMPW-UHFFFAOYSA-N 0 1 305.381 3.197 50 30 DGEAMN N#Cc1ccccc1CN1CCCN(c2ccc(F)cc2)CC1 ZINC000097679868 431973725 /nfs/dbraw/zinc/97/37/25/431973725.db2.gz OBEQHKBRLATNMY-UHFFFAOYSA-N 0 1 309.388 3.410 50 30 DGEAMN CN(Cc1cccc(C#N)c1)C[C@@H](O)c1cc(F)ccc1F ZINC000051322601 431950928 /nfs/dbraw/zinc/95/09/28/431950928.db2.gz QSNOLPWVMXBVRQ-QGZVFWFLSA-N 0 1 302.324 3.002 50 30 DGEAMN CO[C@H](C(=O)Nc1nc(-c2ccc(C)o2)n[nH]1)c1ccccc1 ZINC000097049102 431958908 /nfs/dbraw/zinc/95/89/08/431958908.db2.gz VSYILJVOHZJKST-ZDUSSCGKSA-N 0 1 312.329 3.349 50 30 DGEAMN O=C(Cc1ccc(Cl)cc1)Nc1nc(-c2ccccn2)n[nH]1 ZINC000053524606 431964200 /nfs/dbraw/zinc/96/42/00/431964200.db2.gz IHFQAGJEEYAVSG-UHFFFAOYSA-N 0 1 313.748 3.351 50 30 DGEAMN COc1ccc(OC)c(N=Cc2cc([N+](=O)[O-])cc(C)c2O)c1 ZINC000252626566 432385046 /nfs/dbraw/zinc/38/50/46/432385046.db2.gz RBGRANQXDHFLGL-UHFFFAOYSA-N 0 1 316.313 3.377 50 30 DGEAMN COC(=O)c1ccc(CN[C@@H](C)c2ccc(C#N)cc2)cc1F ZINC000330032230 432889440 /nfs/dbraw/zinc/88/94/40/432889440.db2.gz JTJIRYRYVQIWIG-LBPRGKRZSA-N 0 1 312.344 3.335 50 30 DGEAMN C=CCN(CC=C)C(=O)CSc1nc2ccc(C)cc2[nH]1 ZINC000006908867 518765198 /nfs/dbraw/zinc/76/51/98/518765198.db2.gz UFJNHCNKZUGBLI-UHFFFAOYSA-N 0 1 301.415 3.164 50 30 DGEAMN C=CCOc1ccccc1OCCCN1C[C@@H](C)O[C@H](C)C1 ZINC000020652641 519072392 /nfs/dbraw/zinc/07/23/92/519072392.db2.gz FGIOIGOZSVBXRB-HZPDHXFCSA-N 0 1 305.418 3.130 50 30 DGEAMN C=CCc1ccccc1OCCN1CCC(C(=O)OCC)CC1 ZINC000006729035 519143965 /nfs/dbraw/zinc/14/39/65/519143965.db2.gz VQBXIWFXZNFZIN-UHFFFAOYSA-N 0 1 317.429 3.069 50 30 DGEAMN Cc1c(CN(C)Cc2c[nH]nc2-c2ccccc2)cc(C#N)n1C ZINC000670460773 547758348 /nfs/dbraw/zinc/75/83/48/547758348.db2.gz MYWNUVOEIBQNKI-UHFFFAOYSA-N 0 1 319.412 3.227 50 30 DGEAMN C=CC[N@H+]1C[C@@H](C)N(Cc2cccc(Cn3cccn3)c2)C[C@H]1C ZINC000820478037 1091624837 /nfs/dbraw/zinc/62/48/37/1091624837.db2.gz HLIRVMDJFSLATI-QZTJIDSGSA-N 0 1 324.472 3.012 50 30 DGEAMN CC1S/C(=N/N=C/c2ccco2)N(Cc2ccccc2)C1=O ZINC000004935800 181174844 /nfs/dbraw/zinc/17/48/44/181174844.db2.gz MTQSZXLIZBMEJW-OZVLPLFASA-N 0 1 313.382 3.134 50 30 DGEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@H]2c2ccccc2)cc1 ZINC000019138457 182106215 /nfs/dbraw/zinc/10/62/15/182106215.db2.gz ACLNHPNGRJDJAN-INIZCTEOSA-N 0 1 307.349 3.203 50 30 DGEAMN C=C(C)COc1ccccc1CNCc1ccc(C(=O)NC)cc1 ZINC000065462136 184349017 /nfs/dbraw/zinc/34/90/17/184349017.db2.gz JIOOMAYMJXRCIQ-UHFFFAOYSA-N 0 1 324.424 3.291 50 30 DGEAMN CCc1ccc(C=NN=c2[nH]n3cnnc3c3ccccc32)cc1 ZINC000001245180 425576557 /nfs/dbraw/zinc/57/65/57/425576557.db2.gz LRRJSEPHXIRQGZ-YBFXNURJSA-N 0 1 316.368 3.286 50 30 DGEAMN CC(=NN=c1[nH]n2cnnc2c2ccccc21)c1ccccc1 ZINC000006780408 425630186 /nfs/dbraw/zinc/63/01/86/425630186.db2.gz CWAQMFDZGBXBHP-XDHOZWIPSA-N 0 1 302.341 3.114 50 30 DGEAMN C=C(C)CN1CCN(c2ncnc3sc(C)c(C)c32)CC1 ZINC000006760309 273483526 /nfs/dbraw/zinc/48/35/26/273483526.db2.gz FCHUHPSTQPUADE-UHFFFAOYSA-N 0 1 302.447 3.006 50 30 DGEAMN CC(C)c1ccc(NS(=O)(=O)c2ccccc2C#N)cc1 ZINC000003458873 276054902 /nfs/dbraw/zinc/05/49/02/276054902.db2.gz SKBHGVOAYZQKJB-UHFFFAOYSA-N 0 1 300.383 3.482 50 30 DGEAMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(C)cc2O)c1O ZINC000000243482 431154973 /nfs/dbraw/zinc/15/49/73/431154973.db2.gz QBBXXPGCMUMWIO-RQZCQDPDSA-N 0 1 316.313 3.464 50 30 DGEAMN CC(C)(C)c1ccc(C(=N)NOC(=O)Cc2cccs2)cc1 ZINC000004300649 431297238 /nfs/dbraw/zinc/29/72/38/431297238.db2.gz HASBOTMKDHKRPD-UHFFFAOYSA-N 0 1 316.426 3.452 50 30 DGEAMN N#Cc1ccc(NC(=O)CN2CCCCCCC2)cc1Cl ZINC000002655032 431260596 /nfs/dbraw/zinc/26/05/96/431260596.db2.gz SCNYTPOMKUEQJZ-UHFFFAOYSA-N 0 1 305.809 3.416 50 30 DGEAMN C[C@@H]1C[C@@H](C)CN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1 ZINC000013042166 431542944 /nfs/dbraw/zinc/54/29/44/431542944.db2.gz FKKIZTIWKYSTHI-VXGBXAGGSA-N 0 1 305.809 3.128 50 30 DGEAMN CN(C)[C@H](CNC(=O)Nc1ccc(C#N)cc1)c1ccsc1 ZINC000024741477 431641633 /nfs/dbraw/zinc/64/16/33/431641633.db2.gz JMSNIOCEYUHNKU-OAHLLOKOSA-N 0 1 314.414 3.044 50 30 DGEAMN C=CC[N@H+](CC#Cc1ccccc1)Cc1ccc(O)c(C(=O)[O-])c1 ZINC000055120588 431977317 /nfs/dbraw/zinc/97/73/17/431977317.db2.gz QOZWEKRIJHNJJP-UHFFFAOYSA-N 0 1 321.376 3.130 50 30 DGEAMN C=CC[N@@H+](CC#Cc1ccccc1)Cc1ccc(O)c(C(=O)[O-])c1 ZINC000055120588 431977319 /nfs/dbraw/zinc/97/73/19/431977319.db2.gz QOZWEKRIJHNJJP-UHFFFAOYSA-N 0 1 321.376 3.130 50 30 DGEAMN C=CCn1cc(CN[C@@H](Cn2ccnc2)c2ccccc2)c(C)n1 ZINC000055183433 431978710 /nfs/dbraw/zinc/97/87/10/431978710.db2.gz JLWLJQVJZXTMAB-IBGZPJMESA-N 0 1 321.428 3.105 50 30 DGEAMN N#CC(C(=O)c1ccc2c(c1)COC2)c1nc2ccccc2o1 ZINC000050206460 431947704 /nfs/dbraw/zinc/94/77/04/431947704.db2.gz SDJOAUDTOQPCHR-AWEZNQCLSA-N 0 1 304.305 3.348 50 30 DGEAMN C[C@H](OCc1ccccc1)C(=O)Nc1nc(-c2ccccn2)n[nH]1 ZINC000053527313 431963857 /nfs/dbraw/zinc/96/38/57/431963857.db2.gz DVDZKJFPDZCHBT-LBPRGKRZSA-N 0 1 323.356 3.060 50 30 DGEAMN CCOc1ccc(NC=C2C(=O)Oc3ccccc3C2=O)cc1 ZINC000100560893 431982141 /nfs/dbraw/zinc/98/21/41/431982141.db2.gz ICPKNPFXZCJDAK-RVDMUPIBSA-N 0 1 309.321 3.183 50 30 DGEAMN CCc1ccc(O)c(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)c1 ZINC000102417407 431994027 /nfs/dbraw/zinc/99/40/27/431994027.db2.gz YZOKBMCMBZGNHX-RQZCQDPDSA-N 0 1 316.313 3.328 50 30 DGEAMN C=CCOC[C@@H](O)CN(Cc1ccc(C)o1)Cc1ccccc1 ZINC000036097686 518988881 /nfs/dbraw/zinc/98/88/81/518988881.db2.gz UMHZQEFQOLIGTO-SFHVURJKSA-N 0 1 315.413 3.154 50 30 DGEAMN C=CCOC[C@H](O)CN(Cc1ccco1)Cc1cccc(C)c1 ZINC000036098684 518995568 /nfs/dbraw/zinc/99/55/68/518995568.db2.gz DHCCMCWXJUCSLT-GOSISDBHSA-N 0 1 315.413 3.154 50 30 DGEAMN CCCOc1ccc(C(=O)ONC(=N)c2ccc(C)cc2)cc1 ZINC000007668808 520337372 /nfs/dbraw/zinc/33/73/72/520337372.db2.gz RMNNVHLMQQDBFQ-UHFFFAOYSA-N 0 1 312.369 3.261 50 30 DGEAMN COc1ccc(C(=N)NOC(=O)c2ccc3ccccc3c2)cc1 ZINC000004725398 523371304 /nfs/dbraw/zinc/37/13/04/523371304.db2.gz ASVDSYYKCIAVKN-UHFFFAOYSA-N 0 1 320.348 3.326 50 30 DGEAMN Cc1ccc(OCCOc2ccc(C=Nc3nnc[nH]3)cc2)cc1 ZINC000006204871 525424293 /nfs/dbraw/zinc/42/42/93/525424293.db2.gz GZVDHJBSDMODTE-XDHOZWIPSA-N 0 1 322.368 3.322 50 30 DGEAMN N#CCCCN(CCCO)Cc1ccc(Cl)c(Cl)c1 ZINC000068831268 526446728 /nfs/dbraw/zinc/44/67/28/526446728.db2.gz CSLDWVULFPNNHQ-UHFFFAOYSA-N 0 1 301.217 3.482 50 30 DGEAMN O=C(/C=C/c1cc(O)ccc1[N+](=O)[O-])c1ccc(F)c(F)c1 ZINC000079046601 655558112 /nfs/dbraw/zinc/55/81/12/655558112.db2.gz ONXGDGCUZJXBPM-QHHAFSJGSA-N 0 1 305.236 3.475 50 30 DGEAMN Cc1csc(C(C#N)C(=O)C=Cc2ccc(Cl)nc2)n1 ZINC000089492515 659692398 /nfs/dbraw/zinc/69/23/98/659692398.db2.gz LKNHHAFPHHVBGO-FWEMWIAWSA-N 0 1 303.774 3.390 50 30 DGEAMN C=C(C)CN1CCN(Cc2cc(Cl)c(OC)c(OC)c2)CC1 ZINC001704354422 1202522455 /nfs/dbraw/zinc/52/24/55/1202522455.db2.gz BZPYDCCHTJWBOX-UHFFFAOYSA-N 0 1 324.852 3.051 50 30 DGEAMN COc1cc(O)c(C(=O)/C=C/c2ccccc2O)c(OC)c1 ZINC000004252555 181088380 /nfs/dbraw/zinc/08/83/80/181088380.db2.gz ONIYXBSQSPCBOF-BQYQJAHWSA-N 0 1 300.310 3.011 50 30 DGEAMN Cc1ccccc1CC1S/C(=N/N=C/c2ccccc2)NC1=O ZINC000005343912 181231712 /nfs/dbraw/zinc/23/17/12/181231712.db2.gz VQOSRGSWAUCVNL-PUMYGXPMSA-N 0 1 323.421 3.159 50 30 DGEAMN S=c1[nH]nc(-c2ccccc2)n1N=Cc1ccc2c(c1)OCO2 ZINC000006557718 181355364 /nfs/dbraw/zinc/35/53/64/181355364.db2.gz WHHSBAJTNIGTMZ-RQZCQDPDSA-N 0 1 324.365 3.219 50 30 DGEAMN C=CCC1S/C(=N/N=C/c2ccc(C(C)C)cc2)NC1=O ZINC000018209467 182098553 /nfs/dbraw/zinc/09/85/53/182098553.db2.gz OQZWGPIJDFHVDN-NGWPFTMJSA-N 0 1 301.415 3.308 50 30 DGEAMN CN(C)c1ccc(C=Nn2c(=S)[nH]nc2-c2ccco2)cc1 ZINC000001303900 431220472 /nfs/dbraw/zinc/22/04/72/431220472.db2.gz PVLZPIQPBRKGGB-MHWRWJLKSA-N 0 1 313.386 3.149 50 30 DGEAMN C=C(C)CN(CC)C(=O)[C@@H](C)N(C)CCCOc1ccccc1 ZINC000071844475 431298226 /nfs/dbraw/zinc/29/82/26/431298226.db2.gz ANJGUQFXVWANDN-QGZVFWFLSA-N 0 1 318.461 3.200 50 30 DGEAMN Cc1n[nH]c2c1[C@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006995452 431327862 /nfs/dbraw/zinc/32/78/62/431327862.db2.gz PTZKYSSXHZXQEM-HNNXBMFYSA-N 0 1 308.385 3.314 50 30 DGEAMN Cc1nc(C#N)c(NC[C@@H](c2cccs2)N2CCCC2)o1 ZINC000027992911 431700633 /nfs/dbraw/zinc/70/06/33/431700633.db2.gz SXULJHAVPPESCC-ZDUSSCGKSA-N 0 1 302.403 3.165 50 30 DGEAMN C=CCN(Cc1cccc(OC)c1)C(=O)c1c(O)cccc1F ZINC000055255503 431978893 /nfs/dbraw/zinc/97/88/93/431978893.db2.gz IKZDDDKRUONSFI-UHFFFAOYSA-N 0 1 315.344 3.368 50 30 DGEAMN CN(Cc1cccc(C#N)c1)C[C@H](O)c1cc(F)ccc1F ZINC000051322600 431950726 /nfs/dbraw/zinc/95/07/26/431950726.db2.gz QSNOLPWVMXBVRQ-KRWDZBQOSA-N 0 1 302.324 3.002 50 30 DGEAMN N#CC(C(=O)c1ncccc1C(F)(F)F)c1ccc(F)cn1 ZINC000097113068 431961991 /nfs/dbraw/zinc/96/19/91/431961991.db2.gz VQHRDLALXRVTGF-VIFPVBQESA-N 0 1 309.222 3.125 50 30 DGEAMN N#C[C@H](C(=O)c1ncccc1C(F)(F)F)c1ccc(F)cn1 ZINC000097113068 431961994 /nfs/dbraw/zinc/96/19/94/431961994.db2.gz VQHRDLALXRVTGF-VIFPVBQESA-N 0 1 309.222 3.125 50 30 DGEAMN c1nc2nc(-c3ccccc3)cc(N=NCc3ccccc3)n2n1 ZINC000252627829 432384622 /nfs/dbraw/zinc/38/46/22/432384622.db2.gz SCFXCILMJDYCII-UHFFFAOYSA-N 0 1 314.352 3.237 50 30 DGEAMN COc1cc(C=NNc2ccc(Cl)cc2)cc([N+](=O)[O-])c1O ZINC000252597549 432384758 /nfs/dbraw/zinc/38/47/58/432384758.db2.gz CSOMXXDTVVYSPW-UHFFFAOYSA-N 0 1 321.720 3.408 50 30 DGEAMN COc1ccc(-c2n[nH]c(S[C@@H](C)CCC#N)n2)c(OC)c1 ZINC000241897310 432817297 /nfs/dbraw/zinc/81/72/97/432817297.db2.gz TXOSSXICGCUHNK-JTQLQIEISA-N 0 1 318.402 3.273 50 30 DGEAMN COc1ccc(-c2n[nH]c(S[C@H](C)CCC#N)n2)c(OC)c1 ZINC000241897311 432817368 /nfs/dbraw/zinc/81/73/68/432817368.db2.gz TXOSSXICGCUHNK-SNVBAGLBSA-N 0 1 318.402 3.273 50 30 DGEAMN C=C(C)C[C@@H](C)C(=O)N1CCC(Cc2n[nH]c(C(C)C)n2)CC1 ZINC000585126570 435292670 /nfs/dbraw/zinc/29/26/70/435292670.db2.gz BZEFPSJZATUQTI-CQSZACIVSA-N 0 1 318.465 3.312 50 30 DGEAMN C=C(C)C[C@@H](C)C(=O)N1CCC(Cc2nnc(C(C)C)[nH]2)CC1 ZINC000585126570 435292674 /nfs/dbraw/zinc/29/26/74/435292674.db2.gz BZEFPSJZATUQTI-CQSZACIVSA-N 0 1 318.465 3.312 50 30 DGEAMN CCN(CC)Cc1cc(C(=O)N2CCC(C)(C#N)CC2)c(C)o1 ZINC000221184217 333401179 /nfs/dbraw/zinc/40/11/79/333401179.db2.gz JRGBZCSQXZPRHG-UHFFFAOYSA-N 0 1 317.433 3.196 50 30 DGEAMN C=CCn1cc(CNCc2cc3cc(OC)ccc3[nH]2)c(C)n1 ZINC000055254659 519281232 /nfs/dbraw/zinc/28/12/32/519281232.db2.gz PZECECSFRGMHDS-UHFFFAOYSA-N 0 1 310.401 3.157 50 30 DGEAMN C=CCn1cc(CN[C@H](C)c2c(C)nn(CC)c2C)c(C)n1 ZINC000055198623 519282226 /nfs/dbraw/zinc/28/22/26/519282226.db2.gz LFJNSOOIMXCRDD-CYBMUJFWSA-N 0 1 301.438 3.062 50 30 DGEAMN CN(C)CCO/N=C(\c1ccc(Cl)cc1)c1cccnc1 ZINC000003153381 521793304 /nfs/dbraw/zinc/79/33/04/521793304.db2.gz MHGGJIQRTDFCBC-KNTRCKAVSA-N 0 1 303.793 3.066 50 30 DGEAMN Cc1ccsc1CN(CC(=O)N[C@@](C)(C#N)C1CC1)C(C)C ZINC000058134883 525842660 /nfs/dbraw/zinc/84/26/60/525842660.db2.gz IJXKRUJYCBXINO-KRWDZBQOSA-N 0 1 319.474 3.075 50 30 DGEAMN Cc1ccc(C[N@H+](C)[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000007421303 545648502 /nfs/dbraw/zinc/64/85/02/545648502.db2.gz YNKHLKOSRQMXFA-HNNXBMFYSA-N 0 1 307.397 3.326 50 30 DGEAMN Cc1ccc(CN(C)[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000007421303 545648504 /nfs/dbraw/zinc/64/85/04/545648504.db2.gz YNKHLKOSRQMXFA-HNNXBMFYSA-N 0 1 307.397 3.326 50 30 DGEAMN COc1cccc(N2CCC(N3CCC[C@](C)(C#N)C3)CC2)c1 ZINC000670459781 547758055 /nfs/dbraw/zinc/75/80/55/547758055.db2.gz MQPCFIKCZOXTPF-LJQANCHMSA-N 0 1 313.445 3.290 50 30 DGEAMN COc1cc(/C=C\C(=O)c2occc2C)cc([N+](=O)[O-])c1O ZINC000769784194 622559922 /nfs/dbraw/zinc/55/99/22/622559922.db2.gz PWLZQRCLQZZYAE-ARJAWSKDSA-N 0 1 303.270 3.107 50 30 DGEAMN CCCCCN1c2ccccc2C(=N[N-]c2cccc[nH+]2)C1=O ZINC000254518125 657069488 /nfs/dbraw/zinc/06/94/88/657069488.db2.gz KGEAMYPWIMABCC-UHFFFAOYSA-N 0 1 308.385 3.435 50 30 DGEAMN COc1ccc([C@@H]2C(=C(O)c3ccccc3)C2(C#N)C#N)cc1 ZINC000004898781 181170162 /nfs/dbraw/zinc/17/01/62/181170162.db2.gz ZXANCUNDXQIUDS-SJORKVTESA-N 0 1 302.333 3.325 50 30 DGEAMN CC(=NN=c1[nH]n2cnnc2c2ccccc21)c1ccc(F)cc1 ZINC000004899147 181170436 /nfs/dbraw/zinc/17/04/36/181170436.db2.gz ODHXQOFENNBWIW-JAIQZWGSSA-N 0 1 320.331 3.253 50 30 DGEAMN C=CCC1S/C(=N\N=C/c2ccc(C(C)C)cc2)NC1=O ZINC000005010277 181190607 /nfs/dbraw/zinc/19/06/07/181190607.db2.gz OQZWGPIJDFHVDN-XGHPXPSOSA-N 0 1 301.415 3.308 50 30 DGEAMN COc1cccc(C=NNc2nc3ccccc3nc2C)c1O ZINC000005030007 181193134 /nfs/dbraw/zinc/19/31/34/181193134.db2.gz UWODNIIVJUSCTF-VCHYOVAHSA-N 0 1 308.341 3.098 50 30 DGEAMN C=CC[C@@]1(CO)CCCN(Cc2nc3ccccc3n2CC)C1 ZINC000091593485 193077167 /nfs/dbraw/zinc/07/71/67/193077167.db2.gz RNJNMOUIFSQQSL-LJQANCHMSA-N 0 1 313.445 3.207 50 30 DGEAMN CCc1nc(SCc2c(C#N)c(C)nn2-c2ccccc2)n[nH]1 ZINC000023503106 182362489 /nfs/dbraw/zinc/36/24/89/182362489.db2.gz BSWPLKMTDZTGAI-UHFFFAOYSA-N 0 1 324.413 3.025 50 30 DGEAMN CCc1n[nH]c(SCc2c(C#N)c(C)nn2-c2ccccc2)n1 ZINC000023503106 182362492 /nfs/dbraw/zinc/36/24/92/182362492.db2.gz BSWPLKMTDZTGAI-UHFFFAOYSA-N 0 1 324.413 3.025 50 30 DGEAMN COc1nccc(-c2ccc([C@H](C)N3CCOCC3)cc2)c1C#N ZINC000065393745 184334295 /nfs/dbraw/zinc/33/42/95/184334295.db2.gz BWVDAVNZHAPQEO-AWEZNQCLSA-N 0 1 323.396 3.022 50 30 DGEAMN C=C(Cl)COc1ccc([C@H](C)NCc2cnn(C)c2)cc1 ZINC000095967413 256550188 /nfs/dbraw/zinc/55/01/88/256550188.db2.gz VCVYQPCCEMOBRA-ZDUSSCGKSA-N 0 1 305.809 3.402 50 30 DGEAMN Cc1ccc(C#N)cc1NC1CCN(Cc2cccnc2)CC1 ZINC000097371117 400284310 /nfs/dbraw/zinc/28/43/10/400284310.db2.gz IPVKGBCKRSYQLL-UHFFFAOYSA-N 0 1 306.413 3.338 50 30 DGEAMN COc1ccc(/N=C/c2ccccc2N2CCN(C)CC2)cc1 ZINC000000112658 431128855 /nfs/dbraw/zinc/12/88/55/431128855.db2.gz PDZIAYMPHXDGHX-HMMYKYKNSA-N 0 1 309.413 3.198 50 30 DGEAMN CC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(C)cc1 ZINC000000449929 431183107 /nfs/dbraw/zinc/18/31/07/431183107.db2.gz LUNOFTLRCOXCCJ-KRWDZBQOSA-N 0 1 307.349 3.484 50 30 DGEAMN Cc1cnn([C@@H](C)[C@@H](C)NCc2cn3ccccc3c2C#N)c1 ZINC000069629511 431206510 /nfs/dbraw/zinc/20/65/10/431206510.db2.gz PJKSMRAGABRBBW-CABCVRRESA-N 0 1 307.401 3.055 50 30 DGEAMN C=C(C)CN(CC)C(=O)[C@H](C)N(C)CCCOc1ccccc1 ZINC000071844476 431298831 /nfs/dbraw/zinc/29/88/31/431298831.db2.gz ANJGUQFXVWANDN-KRWDZBQOSA-N 0 1 318.461 3.200 50 30 DGEAMN N#Cc1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccc2)n[nH]1 ZINC000012772325 431526287 /nfs/dbraw/zinc/52/62/87/431526287.db2.gz ANWZVXIMHZAUGE-UHFFFAOYSA-N 0 1 323.337 3.403 50 30 DGEAMN N#Cc1ccccc1NC(=O)c1cnc2ccc(F)cc2c1O ZINC000012391168 431507189 /nfs/dbraw/zinc/50/71/89/431507189.db2.gz SXNGXECGCHHWBY-UHFFFAOYSA-N 0 1 307.284 3.203 50 30 DGEAMN C#CCN1CCC(C(=O)N2[C@H](C)C[C@@H](c3ccccc3)[C@@H]2C)CC1 ZINC000096423456 431947331 /nfs/dbraw/zinc/94/73/31/431947331.db2.gz JBXSNUZRMWUHFQ-FUHIMQAGSA-N 0 1 324.468 3.125 50 30 DGEAMN CCN(CC(=O)N[C@](C)(C#N)C1CC1)[C@@H](C)c1ccc(F)cc1 ZINC000053088141 431960130 /nfs/dbraw/zinc/96/01/30/431960130.db2.gz IICWJOFODBBTAH-SCLBCKFNSA-N 0 1 317.408 3.017 50 30 DGEAMN N#CC(C(=O)c1ncccc1C(F)(F)F)c1ccc(F)cn1 ZINC000097113069 431962031 /nfs/dbraw/zinc/96/20/31/431962031.db2.gz VQHRDLALXRVTGF-SECBINFHSA-N 0 1 309.222 3.125 50 30 DGEAMN N#C[C@@H](C(=O)c1ncccc1C(F)(F)F)c1ccc(F)cn1 ZINC000097113069 431962033 /nfs/dbraw/zinc/96/20/33/431962033.db2.gz VQHRDLALXRVTGF-SECBINFHSA-N 0 1 309.222 3.125 50 30 DGEAMN CCOc1ccc(NC=C2C(=O)Oc3ccccc3C2=O)cc1 ZINC000100816055 431983108 /nfs/dbraw/zinc/98/31/08/431983108.db2.gz ICPKNPFXZCJDAK-PTNGSMBKSA-N 0 1 309.321 3.183 50 30 DGEAMN O/N=C(\c1cccnc1)c1ncc(C(F)(F)F)cc1Cl ZINC000100467605 431982202 /nfs/dbraw/zinc/98/22/02/431982202.db2.gz REXRWQJYWXQKLG-VXLYETTFSA-N 0 1 301.655 3.375 50 30 DGEAMN N#Cc1ccc(C2=CCN(C(=O)c3c(O)cccc3F)CC2)cc1 ZINC000390835836 434371485 /nfs/dbraw/zinc/37/14/85/434371485.db2.gz ZKEXIVZOGOLKEZ-UHFFFAOYSA-N 0 1 322.339 3.332 50 30 DGEAMN C=CCOc1ccccc1OCCCN1C[C@@H](C)O[C@@H](C)C1 ZINC000016488923 519073395 /nfs/dbraw/zinc/07/33/95/519073395.db2.gz FGIOIGOZSVBXRB-IYBDPMFKSA-N 0 1 305.418 3.130 50 30 DGEAMN C=CCc1ccc(OCCCCCN2CCOCC2)c(OC)c1 ZINC000020038040 519136502 /nfs/dbraw/zinc/13/65/02/519136502.db2.gz JYBFMCHYBOJBGL-UHFFFAOYSA-N 0 1 319.445 3.305 50 30 biogenic DGEAMN C=CCn1cc(CN[C@H](Cn2cccn2)c2ccccc2)c(C)n1 ZINC000055385027 519282871 /nfs/dbraw/zinc/28/28/71/519282871.db2.gz YMIBZTUGUAHFQM-LJQANCHMSA-N 0 1 321.428 3.105 50 30 DGEAMN C=CCn1cc(CN[C@@H](C)c2c(C)nn(CC)c2C)c(C)n1 ZINC000055198629 519283341 /nfs/dbraw/zinc/28/33/41/519283341.db2.gz LFJNSOOIMXCRDD-ZDUSSCGKSA-N 0 1 301.438 3.062 50 30 DGEAMN Cc1cc(N(C)/N=C/c2cccnc2)nc(-c2ccccc2O)n1 ZINC000004713187 525012079 /nfs/dbraw/zinc/01/20/79/525012079.db2.gz ZPUVFQMGEUEERY-UDWIEESQSA-N 0 1 319.368 3.023 50 30 DGEAMN CC(C)(NCCCOc1ccc(C#N)cc1)c1nccs1 ZINC000084370451 545788492 /nfs/dbraw/zinc/78/84/92/545788492.db2.gz IAXVMKXJEJRMEV-UHFFFAOYSA-N 0 1 301.415 3.309 50 30 DGEAMN C=CCN1CCN(Cc2ccccc2-c2ccco2)CCC1=O ZINC000199304542 1086635059 /nfs/dbraw/zinc/63/50/59/1086635059.db2.gz ZJSNLOIBVYGDNW-UHFFFAOYSA-N 0 1 310.397 3.167 50 30 DGEAMN N#Cc1c(=O)[nH]c(NN=Cc2cccs2)nc1-c1ccccc1 ZINC000004301083 181094353 /nfs/dbraw/zinc/09/43/53/181094353.db2.gz WGFXZKJXRPNAJK-VCHYOVAHSA-N 0 1 321.365 3.228 50 30 DGEAMN CCOC(=O)c1nnsc1N=CNc1cccc(Cl)c1C ZINC000004477827 181111912 /nfs/dbraw/zinc/11/19/12/181111912.db2.gz XRPJCQHXRVVDPU-UHFFFAOYSA-N 0 1 324.793 3.449 50 30 DGEAMN CC(=NNC1=NCCN1Cc1ccccc1)c1ccc(F)cc1 ZINC000004693113 181138013 /nfs/dbraw/zinc/13/80/13/181138013.db2.gz SWYSBKJFDRTHCZ-KGENOOAVSA-N 0 1 310.376 3.011 50 30 DGEAMN CN1CCCC[C@@H]1C#CC(O)(c1ccccc1)c1ccccc1 ZINC000005092226 181203331 /nfs/dbraw/zinc/20/33/31/181203331.db2.gz QPSGWSBZUFXGMK-HXUWFJFHSA-N 0 1 305.421 3.410 50 30 DGEAMN CCc1nc(SCc2ccccc2Cl)[nH]c(=O)c1C#N ZINC000005238881 181220468 /nfs/dbraw/zinc/22/04/68/181220468.db2.gz OTJCMUOUHXESHT-UHFFFAOYSA-N 0 1 305.790 3.150 50 30 DGEAMN Cc1[nH]nc2cc(NC(=O)[C@@H](C)Oc3ccc(C#N)cc3)ccc12 ZINC000091836564 193115728 /nfs/dbraw/zinc/11/57/28/193115728.db2.gz OYGWDYAVUAJGGZ-GFCCVEGCSA-N 0 1 320.352 3.149 50 30 DGEAMN O=[N+]([O-])c1ccc(N=NCc2ccncc2)c(C(F)(F)F)c1 ZINC000005944010 285119639 /nfs/dbraw/zinc/11/96/39/285119639.db2.gz XJOZOGANRABYBB-QGMBQPNBSA-N 0 1 310.235 3.455 50 30 DGEAMN Oc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2F)cc1 ZINC000001275583 431215693 /nfs/dbraw/zinc/21/56/93/431215693.db2.gz UKORCCOZHSIUAD-RQZCQDPDSA-N 0 1 314.345 3.335 50 30 DGEAMN CC1(C)CO[C@H](c2ccccc2)CN1CCCSCC#N ZINC000074990134 431449204 /nfs/dbraw/zinc/44/92/04/431449204.db2.gz VUVWQFOASCCQFC-INIZCTEOSA-N 0 1 304.459 3.485 50 30 DGEAMN C[C@@H]1C[C@H](C)CN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1 ZINC000013042168 431542852 /nfs/dbraw/zinc/54/28/52/431542852.db2.gz FKKIZTIWKYSTHI-TXEJJXNPSA-N 0 1 305.809 3.128 50 30 DGEAMN Cc1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)oc1C ZINC000067804534 280284588 /nfs/dbraw/zinc/28/45/88/280284588.db2.gz OCLKIPSOYBVFBC-SMDDNHRTSA-N 0 1 308.385 3.104 50 30 DGEAMN N#Cc1cccnc1N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1 ZINC000078343426 431660376 /nfs/dbraw/zinc/66/03/76/431660376.db2.gz CGCPMYBUMZRWHV-UHFFFAOYSA-N 0 1 321.306 3.079 50 30 DGEAMN Cc1ccccc1CN1CCN(c2cccc(F)c2C#N)CC1 ZINC000026227112 431673147 /nfs/dbraw/zinc/67/31/47/431673147.db2.gz XWUPAPMEHJQDLP-UHFFFAOYSA-N 0 1 309.388 3.328 50 30 DGEAMN COCC(=O)C(C#N)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000041548715 431860768 /nfs/dbraw/zinc/86/07/68/431860768.db2.gz XDBIBBGCPBOXLF-QMMMGPOBSA-N 0 1 314.288 3.138 50 30 DGEAMN N#Cc1c(=O)[nH]c(-c2ccccn2)nc1-c1ccc(Cl)cc1 ZINC000096508947 431954659 /nfs/dbraw/zinc/95/46/59/431954659.db2.gz DOCCGDVUESDPSU-UHFFFAOYSA-N 0 1 308.728 3.436 50 30 DGEAMN COc1ccc(CN[C@H](C)c2cccc(C#N)c2)cc1NC(C)=O ZINC000097034494 431956234 /nfs/dbraw/zinc/95/62/34/431956234.db2.gz CZARBLSDJLINGH-CYBMUJFWSA-N 0 1 323.396 3.376 50 30 DGEAMN CCc1ccc(OCC(=O)Nc2nc(-c3ccccn3)n[nH]2)cc1 ZINC000053524701 431963981 /nfs/dbraw/zinc/96/39/81/431963981.db2.gz JNTHRJGIGBDOAF-UHFFFAOYSA-N 0 1 323.356 3.096 50 30 DGEAMN Oc1ccc2cc(Br)ccc2c1C=Nc1nnc[nH]1 ZINC000252604810 432384243 /nfs/dbraw/zinc/38/42/43/432384243.db2.gz GDNPJRSWDIHHBV-UHFFFAOYSA-N 0 1 317.146 3.177 50 30 DGEAMN C=CCOc1cccc(C(=O)NCc2ccc3nc(C)[nH]c3c2)c1 ZINC000216271513 432648781 /nfs/dbraw/zinc/64/87/81/432648781.db2.gz JTPOSWVVCFVBGP-UHFFFAOYSA-N 0 1 321.380 3.366 50 30 DGEAMN C=C(C)C[C@H](C)C(=O)N1CCC(Cc2n[nH]c(C(C)C)n2)CC1 ZINC000585126569 435292419 /nfs/dbraw/zinc/29/24/19/435292419.db2.gz BZEFPSJZATUQTI-AWEZNQCLSA-N 0 1 318.465 3.312 50 30 DGEAMN C=C(C)C[C@H](C)C(=O)N1CCC(Cc2nnc(C(C)C)[nH]2)CC1 ZINC000585126569 435292423 /nfs/dbraw/zinc/29/24/23/435292423.db2.gz BZEFPSJZATUQTI-AWEZNQCLSA-N 0 1 318.465 3.312 50 30 DGEAMN C=C(C)COc1c(CNC[C@@H]2CC(CC)=NO2)cccc1OC ZINC000055225130 518609576 /nfs/dbraw/zinc/60/95/76/518609576.db2.gz PVUXLGHAZKEKDP-INIZCTEOSA-N 0 1 318.417 3.295 50 30 DGEAMN C=CCc1ccc(OCCCN2C[C@@H](C)O[C@H](C)C2)c(OC)c1 ZINC000020168490 519135575 /nfs/dbraw/zinc/13/55/75/519135575.db2.gz HSLHUZWYQFMWTG-HZPDHXFCSA-N 0 1 319.445 3.302 50 30 DGEAMN CCN(C)[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000077242423 545740083 /nfs/dbraw/zinc/74/00/83/545740083.db2.gz GXXZOXXOTJLJCS-LLVKDONJSA-N 0 1 305.447 3.167 50 30 DGEAMN N#Cc1ccccc1C[N@@H+]1CC[C@@H](Cc2cccc(C(=O)[O-])c2)C1 ZINC000072143643 191049899 /nfs/dbraw/zinc/04/98/99/191049899.db2.gz BGLFDFWYVCEQQO-INIZCTEOSA-N 0 1 320.392 3.321 50 30 DGEAMN CCn1cc(CN(C)Cc2ccc(-n3cccn3)cc2)cc1C#N ZINC000072151602 191056473 /nfs/dbraw/zinc/05/64/73/191056473.db2.gz GRORCCJUIKWIEV-UHFFFAOYSA-N 0 1 319.412 3.197 50 30 DGEAMN Cc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)cc2)c1C#N ZINC000004599696 181128717 /nfs/dbraw/zinc/12/87/17/181128717.db2.gz AGWKUIKQHITOPE-UHFFFAOYSA-N 0 1 318.785 3.183 50 30 DGEAMN CC(C=NN1C(=S)N=NC1c1cc(C)n[nH]1)=Cc1ccccc1 ZINC000006786196 181388486 /nfs/dbraw/zinc/38/84/86/181388486.db2.gz CSRRLOZTJJYBPL-VFOYLBQGSA-N 0 1 324.413 3.203 50 30 DGEAMN Cc1ccc(CC2S/C(=N\N=C\c3ccccc3)NC2=O)cc1 ZINC000012843862 181802763 /nfs/dbraw/zinc/80/27/63/181802763.db2.gz MXHCWDATULSUQL-QUYZQLMHSA-N 0 1 323.421 3.159 50 30 DGEAMN COc1cccc(-c2nc(-c3ccccc3)[nH]c(=O)c2C#N)c1 ZINC000018202329 182098298 /nfs/dbraw/zinc/09/82/98/182098298.db2.gz MNNMAWAAVPQIBU-UHFFFAOYSA-N 0 1 303.321 3.396 50 30 DGEAMN C[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccccc1Cl ZINC000018219420 296264791 /nfs/dbraw/zinc/26/47/91/296264791.db2.gz UXSFKLIWUUANID-VFZGTOFNSA-N 0 1 314.776 3.200 50 30 DGEAMN CC(C)(NCc1cc(C#N)ccc1F)c1ccc2c(c1)OCO2 ZINC000058298194 184102558 /nfs/dbraw/zinc/10/25/58/184102558.db2.gz HOUWLNNCXBDROC-UHFFFAOYSA-N 0 1 312.344 3.451 50 30 DGEAMN CC1(C)Cc2c(C#N)c(=S)[nH]c(N3CCOCC3)c2CS1 ZINC000000055397 431118050 /nfs/dbraw/zinc/11/80/50/431118050.db2.gz YNXHIKKBLQSDQN-UHFFFAOYSA-N 0 1 321.471 3.020 50 30 DGEAMN CCN(CC)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000000142825 431134795 /nfs/dbraw/zinc/13/47/95/431134795.db2.gz LPQKCZLKPZYUGW-NSHDSACASA-N 0 1 305.447 3.025 50 30 DGEAMN COc1cc([N+](=O)[O-])cc(/C=N/c2cc(C)cc(C)c2O)c1O ZINC000000243552 431153809 /nfs/dbraw/zinc/15/38/09/431153809.db2.gz ACYAEOWYNGCJRC-CAOOACKPSA-N 0 1 316.313 3.382 50 30 DGEAMN Oc1cccc(C=Nn2c(=S)[nH]nc2-c2ccccc2F)c1 ZINC000001279658 431217294 /nfs/dbraw/zinc/21/72/94/431217294.db2.gz YKGPCOXUNKYVDT-RQZCQDPDSA-N 0 1 314.345 3.335 50 30 DGEAMN CN1CCCC[C@H]1C#CC(O)(c1ccccc1)c1ccccc1 ZINC000005092229 431309631 /nfs/dbraw/zinc/30/96/31/431309631.db2.gz QPSGWSBZUFXGMK-FQEVSTJZSA-N 0 1 305.421 3.410 50 30 DGEAMN CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cccc(Cl)c1Cl ZINC000002700245 431262891 /nfs/dbraw/zinc/26/28/91/431262891.db2.gz FOMFLYMOXYVOPF-CYBMUJFWSA-N 0 1 323.183 3.463 50 30 DGEAMN Cc1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N ZINC000008670090 431402939 /nfs/dbraw/zinc/40/29/39/431402939.db2.gz MSAGNURGBBQQJD-UHFFFAOYSA-N 0 1 313.382 3.007 50 30 DGEAMN Cc1ccc(C(=O)NCC#CCN(C)Cc2ccccc2)cc1C ZINC000075165118 431460333 /nfs/dbraw/zinc/46/03/33/431460333.db2.gz PTXSKQUYCGIFSO-UHFFFAOYSA-N 0 1 320.436 3.169 50 30 DGEAMN COc1ccc(CC2S/C(=N\c3ccccc3)NC2=O)cc1 ZINC000013477859 431557067 /nfs/dbraw/zinc/55/70/67/431557067.db2.gz MATRGNROKNUJQV-OAHLLOKOSA-N 0 1 312.394 3.157 50 30 DGEAMN CC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@@H]1c1cccnc1 ZINC000015107074 431603862 /nfs/dbraw/zinc/60/38/62/431603862.db2.gz UMKAEUOYMUVOEN-QGZVFWFLSA-N 0 1 304.353 3.287 50 30 DGEAMN CN(C)[C@H](CNc1oc(C(C)(C)C)nc1C#N)c1ccco1 ZINC000027664467 431693342 /nfs/dbraw/zinc/69/33/42/431693342.db2.gz DQPIESNRAHYUSP-GFCCVEGCSA-N 0 1 302.378 3.152 50 30 DGEAMN N#CC(C(=O)c1ccc2c(c1)COC2)c1nc2ccccc2o1 ZINC000050206461 431947692 /nfs/dbraw/zinc/94/76/92/431947692.db2.gz SDJOAUDTOQPCHR-CQSZACIVSA-N 0 1 304.305 3.348 50 30 DGEAMN CO[C@@H](C(=O)Nc1nc(-c2ccc(C)o2)n[nH]1)c1ccccc1 ZINC000097049101 431958385 /nfs/dbraw/zinc/95/83/85/431958385.db2.gz VSYILJVOHZJKST-CYBMUJFWSA-N 0 1 312.329 3.349 50 30 DGEAMN C=CCN(Cc1cc([N+](=O)[O-])cc2c1OCOC2)C1CCCC1 ZINC000053316513 431962029 /nfs/dbraw/zinc/96/20/29/431962029.db2.gz CFAYVIBBUAQLOH-UHFFFAOYSA-N 0 1 318.373 3.392 50 30 DGEAMN CC(=Nc1ccccc1)C1C(=O)N[C@@H](Cc2ccccc2)C1=O ZINC000254119802 432401895 /nfs/dbraw/zinc/40/18/95/432401895.db2.gz IHXKJZIDPGITHW-INIZCTEOSA-N 0 1 306.365 3.332 50 30 DGEAMN Clc1ccc(CSc2nncn2N=C[C@@H]2CCOC2)cc1 ZINC000254430621 432403162 /nfs/dbraw/zinc/40/31/62/432403162.db2.gz WUBZDHXCAJZZDN-LBPRGKRZSA-N 0 1 322.821 3.094 50 30 DGEAMN CC(=O)Nc1cccc(C(C)=NN=c2[nH]c3ccccc3[nH]2)c1 ZINC000254821631 432405150 /nfs/dbraw/zinc/40/51/50/432405150.db2.gz ZDIFXQDOWGFDCX-UHFFFAOYSA-N 0 1 307.357 3.357 50 30 DGEAMN C=CCOc1ccc(C[N@@H+]2CCCC[C@@H]2C(=O)[O-])cc1Cl ZINC000263417544 432542948 /nfs/dbraw/zinc/54/29/48/432542948.db2.gz NUALCSZDKJOIHL-CQSZACIVSA-N 0 1 309.793 3.344 50 30 DGEAMN C#CCN1CCC(C(=O)N2[C@H](C)C[C@H](c3ccccc3)[C@H]2C)CC1 ZINC000230097389 432725669 /nfs/dbraw/zinc/72/56/69/432725669.db2.gz JBXSNUZRMWUHFQ-HLIPFELVSA-N 0 1 324.468 3.125 50 30 DGEAMN CCOC(=O)c1c[nH]c(NC(=O)[C@H]2CSc3ccccc32)n1 ZINC000328589843 434286250 /nfs/dbraw/zinc/28/62/50/434286250.db2.gz DRYIEZUHUKDAIK-JTQLQIEISA-N 0 1 317.370 3.064 50 30 DGEAMN CN(C)c1ccc(CN2CCC(C#N)(c3ccccc3)CC2)cn1 ZINC000215353921 333386020 /nfs/dbraw/zinc/38/60/20/333386020.db2.gz UGZRMXBICGJSJO-UHFFFAOYSA-N 0 1 320.440 3.205 50 30 DGEAMN C=CCSc1nnc([C@H]2CCCN(Cc3ccoc3)C2)n1C ZINC000019227988 519092539 /nfs/dbraw/zinc/09/25/39/519092539.db2.gz SPQAVTXNNSDOQT-AWEZNQCLSA-N 0 1 318.446 3.066 50 30 DGEAMN CC(C)(NCCOc1ccc(CC#N)cc1)c1nccs1 ZINC000078950057 519322659 /nfs/dbraw/zinc/32/26/59/519322659.db2.gz KJDUXQFKSWUWMO-UHFFFAOYSA-N 0 1 301.415 3.113 50 30 DGEAMN C=CC[C@@H]1CC=C[C@@H](c2ccccc2)[N@H+]1Cc1cc(=O)[nH]c(=O)[nH]1 ZINC001529127071 1187534844 /nfs/dbraw/zinc/53/48/44/1187534844.db2.gz ZTRWSKZKCFBGTM-SJORKVTESA-N 0 1 323.396 3.336 50 30 DGEAMN C=C(C)COc1ccccc1NC(=O)[C@H]1CCCCCN1C ZINC000820530607 1091624808 /nfs/dbraw/zinc/62/48/08/1091624808.db2.gz APSZCCSMPSILHG-MRXNPFEDSA-N 0 1 302.418 3.454 50 30 DGEAMN C=CCN(CC(F)(F)F)C(=O)c1n[nH]c(C2CC2)c1Cl ZINC000088586165 185258404 /nfs/dbraw/zinc/25/84/04/185258404.db2.gz DNEWHECAZWALBP-UHFFFAOYSA-N 0 1 307.703 3.131 50 30 DGEAMN CCc1nc(NC(=O)Cn2ccc3ccc(Cl)cc32)n[nH]1 ZINC000083830203 192385510 /nfs/dbraw/zinc/38/55/10/192385510.db2.gz UANNXXMFMFPARI-UHFFFAOYSA-N 0 1 303.753 3.263 50 30 DGEAMN CCc1n[nH]c(NC(=O)Cn2ccc3ccc(Cl)cc32)n1 ZINC000083830203 192385511 /nfs/dbraw/zinc/38/55/11/192385511.db2.gz UANNXXMFMFPARI-UHFFFAOYSA-N 0 1 303.753 3.263 50 30 DGEAMN N#Cc1cccc(CN2CCC[C@@H](c3noc(C4CC4)n3)C2)c1 ZINC000072299854 191114127 /nfs/dbraw/zinc/11/41/27/191114127.db2.gz RKSMBNRLPNMIDT-MRXNPFEDSA-N 0 1 308.385 3.198 50 30 DGEAMN Oc1ccc(Br)cc1C=Nc1ccc2[nH]nnc2c1 ZINC000002158915 180912844 /nfs/dbraw/zinc/91/28/44/180912844.db2.gz ZQSOIYJHIKBSLS-VIZOYTHASA-N 0 1 317.146 3.177 50 30 DGEAMN N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2 ZINC000004411254 181107218 /nfs/dbraw/zinc/10/72/18/181107218.db2.gz LROMJUZVIXUUQW-UHFFFAOYSA-N 0 1 313.451 3.490 50 30 aggregator DGEAMN Cc1noc(C(=O)Nc2sc3c(c2C#N)CCC3)c1Cl ZINC000005007084 181189952 /nfs/dbraw/zinc/18/99/52/181189952.db2.gz XKXBJYIUXYHTNQ-UHFFFAOYSA-N 0 1 307.762 3.311 50 30 DGEAMN C=CCOc1ccc(C=NN=c2[nH]c3ccccc3[nH]c2=O)cc1 ZINC000016661259 182057001 /nfs/dbraw/zinc/05/70/01/182057001.db2.gz QTAQJDSVTSMBHT-XDHOZWIPSA-N 0 1 320.352 3.346 50 30 DGEAMN Cc1ccccc1C=NN=c1[nH]n2cnnc2c2ccccc21 ZINC000017179711 182078667 /nfs/dbraw/zinc/07/86/67/182078667.db2.gz YZENUJQAPWMEDE-VCHYOVAHSA-N 0 1 302.341 3.032 50 30 DGEAMN CN1CCN(CC#CC=C(c2ccccc2)c2ccccc2)CC1 ZINC000019371866 182120010 /nfs/dbraw/zinc/12/00/10/182120010.db2.gz AJHKVQASSXVDNL-UHFFFAOYSA-N 0 1 316.448 3.369 50 30 DGEAMN COC(=O)[C@@H](C)[C@@H](NCc1ccc(C#N)cc1)c1ccccc1 ZINC000079937366 400907436 /nfs/dbraw/zinc/90/74/36/400907436.db2.gz YJDAMBICRLPGQI-KBXCAEBGSA-N 0 1 308.381 3.198 50 30 DGEAMN CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccccc1 ZINC000000536314 431200469 /nfs/dbraw/zinc/20/04/69/431200469.db2.gz UOYHSLPKHFHISU-QGZVFWFLSA-N 0 1 307.349 3.484 50 30 DGEAMN O=C(NCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000002903240 431275981 /nfs/dbraw/zinc/27/59/81/431275981.db2.gz GLZLEBAUVDLNEX-UHFFFAOYSA-N 0 1 317.204 3.178 50 30 DGEAMN COc1cc([N+](=O)[O-])cc(C=Nc2cccc(C(C)=O)c2)c1O ZINC000003091547 431280663 /nfs/dbraw/zinc/28/06/63/431280663.db2.gz AEJOSXXEFYMPAM-RQZCQDPDSA-N 0 1 314.297 3.262 50 30 DGEAMN Cc1cnc2c(cccc2S(=O)(=O)Nc2cccc(C#N)c2)c1 ZINC000012526181 431514271 /nfs/dbraw/zinc/51/42/71/431514271.db2.gz ZEJPUWKSWOWAFV-UHFFFAOYSA-N 0 1 323.377 3.216 50 30 DGEAMN CC(C)c1ccc([C@@H]2CC(=O)CC(=Nc3nonc3N)C2)cc1 ZINC000085697703 431841389 /nfs/dbraw/zinc/84/13/89/431841389.db2.gz WLKBGQHDJBMBOW-ZDUSSCGKSA-N 0 1 312.373 3.218 50 30 DGEAMN COc1ccc(/C=C/C(=O)c2c(O)cccc2OC)cc1OC ZINC000048057083 431918715 /nfs/dbraw/zinc/91/87/15/431918715.db2.gz OJJKWXZJVTZRAR-VQHVLOKHSA-N 0 1 314.337 3.314 50 30 DGEAMN C=CCn1cc(CN(Cc2ccsc2)C(C)(C)CO)c(C)n1 ZINC000055100507 431977661 /nfs/dbraw/zinc/97/76/61/431977661.db2.gz QYXJUHABLHOQEU-UHFFFAOYSA-N 0 1 319.474 3.212 50 30 DGEAMN N#Cc1ccc(CN2CCC[C@@H]2CCCO)c(Br)c1 ZINC000096496389 431954504 /nfs/dbraw/zinc/95/45/04/431954504.db2.gz QKMGVNDXEOUCNN-CQSZACIVSA-N 0 1 323.234 3.058 50 30 DGEAMN Cc1cccc(NC(=O)COc2ccc(Cl)cc2/C=N/O)c1 ZINC000097062803 431958317 /nfs/dbraw/zinc/95/83/17/431958317.db2.gz PTXBDTNEGFOPIH-GIJQJNRQSA-N 0 1 318.760 3.474 50 30 DGEAMN Cc1c(/C(CSc2ccccc2)=N\O)sc2ncnn12 ZINC000100926862 431983119 /nfs/dbraw/zinc/98/31/19/431983119.db2.gz GXSOELWLKXZKRD-WJDWOHSUSA-N 0 1 304.400 3.070 50 30 DGEAMN CC(=Cc1cnc(-c2ccco2)s1)c1nc(C)c(C#N)c(=O)[nH]1 ZINC000330031765 432890350 /nfs/dbraw/zinc/89/03/50/432890350.db2.gz CYLLCJSTYUJFRC-TWGQIWQCSA-N 0 1 324.365 3.227 50 30 DGEAMN CC(=O)Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc(C)c2O)c1 ZINC000033247349 519735723 /nfs/dbraw/zinc/73/57/23/519735723.db2.gz JDQMAOUTRFWCNA-RQZCQDPDSA-N 0 1 313.313 3.318 50 30 DGEAMN COc1cc(/C=C/C(=O)c2occc2C)cc([N+](=O)[O-])c1O ZINC000119005224 618043541 /nfs/dbraw/zinc/04/35/41/618043541.db2.gz PWLZQRCLQZZYAE-ONEGZZNKSA-N 0 1 303.270 3.107 50 30 DGEAMN N#Cc1cccc(C[N@@H+]2CC[C@@H](Cc3ccc(C(=O)[O-])cc3)C2)c1 ZINC000072427282 191161541 /nfs/dbraw/zinc/16/15/41/191161541.db2.gz JZISZVQQHVAQKA-SFHVURJKSA-N 0 1 320.392 3.321 50 30 DGEAMN Brc1cc2c(cc1CN=Nc1ccccn1)OCO2 ZINC000005332386 181230122 /nfs/dbraw/zinc/23/01/22/181230122.db2.gz ZIUHRLIIJIRPBH-FRKPEAEDSA-N 0 1 320.146 3.019 50 30 DGEAMN c1nc2nc(-c3ccccc3)cc(N=NCc3ccccc3)n2n1 ZINC000005870540 181291918 /nfs/dbraw/zinc/29/19/18/181291918.db2.gz SCFXCILMJDYCII-UDWIEESQSA-N 0 1 314.352 3.237 50 30 DGEAMN COc1ccccc1-c1n[nH]c(=S)n1N=Cc1ccccc1 ZINC000005911686 181295643 /nfs/dbraw/zinc/29/56/43/181295643.db2.gz UPUFGCBENWZJIU-GZTJUZNOSA-N 0 1 310.382 3.498 50 30 DGEAMN COc1ccccc1-c1nc(-c2ccccc2)[nH]c(=O)c1C#N ZINC000015923878 182024480 /nfs/dbraw/zinc/02/44/80/182024480.db2.gz ABFWRAIWCFJGQI-UHFFFAOYSA-N 0 1 303.321 3.396 50 30 DGEAMN COc1ccccc1[C@H](C)N[C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000057679373 184045941 /nfs/dbraw/zinc/04/59/41/184045941.db2.gz DTWJPDQTCYPAQU-UONOGXRCSA-N 0 1 323.396 3.245 50 30 DGEAMN N#Cc1ccccc1CN1CCC([C@H](O)Cc2ccccc2)CC1 ZINC000065531900 184361594 /nfs/dbraw/zinc/36/15/94/184361594.db2.gz CMIJNTZRTJTUSP-OAQYLSRUSA-N 0 1 320.436 3.374 50 30 DGEAMN N#CC(C(=O)c1ccc(Br)o1)c1ccc(F)cn1 ZINC000078984901 400838529 /nfs/dbraw/zinc/83/85/29/400838529.db2.gz JBIGUFAJJOUYTB-MRVPVSSYSA-N 0 1 309.094 3.066 50 30 DGEAMN COC(=O)[C@H](C)[C@@H](NCc1ccc(C#N)cc1)c1ccccc1 ZINC000079937367 400907403 /nfs/dbraw/zinc/90/74/03/400907403.db2.gz YJDAMBICRLPGQI-RDTXWAMCSA-N 0 1 308.381 3.198 50 30 DGEAMN N#Cc1ccccc1S(=O)(=O)Nc1ccc(F)c(Cl)c1 ZINC000000074598 431118911 /nfs/dbraw/zinc/11/89/11/431118911.db2.gz WKSNSRCFCNRPGE-UHFFFAOYSA-N 0 1 310.737 3.152 50 30 DGEAMN [N-]=[N+]=Nc1ccc(C(=O)Nc2cccc(-c3nnc[nH]3)c2)cn1 ZINC000108516214 431147030 /nfs/dbraw/zinc/14/70/30/431147030.db2.gz KVQXTJQZHMJLET-UHFFFAOYSA-N 0 1 306.289 3.061 50 30 DGEAMN C=CCOc1ccccc1CN1CCC(C(=O)OCC)CC1 ZINC000002479887 431255578 /nfs/dbraw/zinc/25/55/78/431255578.db2.gz JKOJNEHECQWUHD-UHFFFAOYSA-N 0 1 303.402 3.027 50 30 DGEAMN CCCOc1ccccc1NS(=O)(=O)c1cccc(C#N)c1 ZINC000003398216 431294160 /nfs/dbraw/zinc/29/41/60/431294160.db2.gz RQNBJHHCTQKTRG-UHFFFAOYSA-N 0 1 316.382 3.148 50 30 DGEAMN COc1cccc(C(=O)ONC(=N)Cc2ccc(Cl)cc2)c1 ZINC000004171318 431297032 /nfs/dbraw/zinc/29/70/32/431297032.db2.gz KIXXRBVAOHCCES-UHFFFAOYSA-N 0 1 318.760 3.020 50 30 DGEAMN Cc1c(-c2ccc([C@H](C)N3CCOCC3)cc2)cc(C#N)n1C ZINC000426472746 280195351 /nfs/dbraw/zinc/19/53/51/280195351.db2.gz MOXJWMOIGRXKGH-AWEZNQCLSA-N 0 1 309.413 3.265 50 30 DGEAMN CN(CC(=O)Nc1ccccc1C#N)[C@@H]1CCc2ccccc21 ZINC000029482506 431723389 /nfs/dbraw/zinc/72/33/89/431723389.db2.gz YFCRKKWEUXHNTL-GOSISDBHSA-N 0 1 305.381 3.116 50 30 DGEAMN CCCCN(Cc1ccco1)Cc1cc(C#CCO)cs1 ZINC000055060609 431975510 /nfs/dbraw/zinc/97/55/10/431975510.db2.gz FCEQPGHHHOXBGF-UHFFFAOYSA-N 0 1 303.427 3.487 50 30 DGEAMN CCC[N@@H+](CC#Cc1ccccc1)Cc1ccc(O)c(C(=O)[O-])c1 ZINC000055269914 431979520 /nfs/dbraw/zinc/97/95/20/431979520.db2.gz GKBJHPCSRJELGN-UHFFFAOYSA-N 0 1 323.392 3.354 50 30 DGEAMN CC(C)CN1Cc2cccc(NC(=O)c3cc(C#N)c[nH]3)c2C1 ZINC000095979257 431931073 /nfs/dbraw/zinc/93/10/73/431931073.db2.gz UZMNYLJJBDTZOA-UHFFFAOYSA-N 0 1 308.385 3.110 50 30 DGEAMN C[C@H](NCC(=O)NC1(C#N)CCCC1)c1ccc(F)c(Cl)c1 ZINC000095984584 431931794 /nfs/dbraw/zinc/93/17/94/431931794.db2.gz LWLXCKYPOKKULS-NSHDSACASA-N 0 1 323.799 3.082 50 30 DGEAMN CSc1cc(C(O)=C(C#N)c2nc3ccccc3[nH]2)ccn1 ZINC000097048954 431958628 /nfs/dbraw/zinc/95/86/28/431958628.db2.gz JYXVBYBKLGJUKX-NSHDSACASA-N 0 1 308.366 3.170 50 30 DGEAMN CC(=NNc1ncnc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000252476921 432376321 /nfs/dbraw/zinc/37/63/21/432376321.db2.gz DVTXWQMMDIABOT-UHFFFAOYSA-N 0 1 307.313 3.374 50 30 DGEAMN CN(C)CCON=C(c1ccc(Cl)cc1)c1cccnc1 ZINC000252620586 432384628 /nfs/dbraw/zinc/38/46/28/432384628.db2.gz MHGGJIQRTDFCBC-UHFFFAOYSA-N 0 1 303.793 3.066 50 30 DGEAMN CCCc1occc1C(=O)C(C#N)c1nnc2n1CCCCC2 ZINC000253432275 432398127 /nfs/dbraw/zinc/39/81/27/432398127.db2.gz XZSONINBLYTNHC-CYBMUJFWSA-N 0 1 312.373 3.040 50 30 DGEAMN C=C(C)COc1c(CNC[C@H]2CC(CC)=NO2)cccc1OC ZINC000055225132 518610018 /nfs/dbraw/zinc/61/00/18/518610018.db2.gz PVUXLGHAZKEKDP-MRXNPFEDSA-N 0 1 318.417 3.295 50 30 DGEAMN COc1cc(/C=C2\Cc3ccccc3C2=O)cc([N+](=O)[O-])c1O ZINC000035600433 521966699 /nfs/dbraw/zinc/96/66/99/521966699.db2.gz LJEZUBXUAWJQDS-WUXMJOGZSA-N 0 1 311.293 3.131 50 30 DGEAMN CCOc1cccc(C=NNc2ccccc2[N+](=O)[O-])c1O ZINC000254733121 658148587 /nfs/dbraw/zinc/14/85/87/658148587.db2.gz PORWBFUMTFFEAP-UHFFFAOYSA-N 0 1 301.302 3.145 50 30 DGEAMN Cc1cc(C)nc(CN(C)Cc2ccc(C#CCCO)cc2)c1 ZINC000952964340 662208768 /nfs/dbraw/zinc/20/87/68/662208768.db2.gz PKVYIAYKNRJTJE-UHFFFAOYSA-N 0 1 308.425 3.064 50 30 DGEAMN COC[C@@H](C)N(Cc1c[nH]c(C#N)c1)Cc1cccc(F)c1 ZINC000952988453 662210836 /nfs/dbraw/zinc/21/08/36/662210836.db2.gz RKNUCVLWICODJV-CYBMUJFWSA-N 0 1 301.365 3.063 50 30 DGEAMN C=CCn1ncc(CN2CCC(C#N)(c3ccccc3)CC2)c1C ZINC000820505248 1091625235 /nfs/dbraw/zinc/62/52/35/1091625235.db2.gz FRXGKHCUUWWZSQ-UHFFFAOYSA-N 0 1 320.440 3.435 50 30 DGEAMN Cc1cnccc1CN(C)Cc1ccc(C#CC(C)(C)O)s1 ZINC000067648854 432033652 /nfs/dbraw/zinc/03/36/52/432033652.db2.gz YARRQAFDWFORMQ-UHFFFAOYSA-N 0 1 314.454 3.206 50 30 DGEAMN Cc1ccc(CC2S/C(=N\N=C\c3ccccc3)NC2=O)cc1 ZINC000004159991 181079855 /nfs/dbraw/zinc/07/98/55/181079855.db2.gz MXHCWDATULSUQL-PUMYGXPMSA-N 0 1 323.421 3.159 50 30 DGEAMN Cc1cc(C)n(CC2CCN(Cc3cc(C#N)cs3)CC2)n1 ZINC000093273668 193222814 /nfs/dbraw/zinc/22/28/14/193222814.db2.gz ZCWHVNSXWHBOAQ-UHFFFAOYSA-N 0 1 314.458 3.345 50 30 DGEAMN CCCN(CC(=O)Nc1sccc1C#N)Cc1ccccc1 ZINC000021918758 182298115 /nfs/dbraw/zinc/29/81/15/182298115.db2.gz BUJIXOZWGZGXRA-UHFFFAOYSA-N 0 1 313.426 3.470 50 30 DGEAMN N#Cc1ccccc1CN1CCC[C@@H](C(=O)Nc2ccccc2)C1 ZINC000058169676 184083851 /nfs/dbraw/zinc/08/38/51/184083851.db2.gz XWFIDFSQQVHNPY-GOSISDBHSA-N 0 1 319.408 3.409 50 30 DGEAMN N#Cc1c(Cl)nsc1N1CCN(CC2CCCCC2)CC1 ZINC000058431841 184117791 /nfs/dbraw/zinc/11/77/91/184117791.db2.gz WCILMTPJMDVUBJ-UHFFFAOYSA-N 0 1 324.881 3.370 50 30 DGEAMN N#Cc1cccc(NC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)c1 ZINC000058434322 184118393 /nfs/dbraw/zinc/11/83/93/184118393.db2.gz OQJNFZPDVIBKOF-UHFFFAOYSA-N 0 1 322.349 3.122 50 30 DGEAMN CCn1cc(C2CCN(Cc3cc(C#N)ccc3F)CC2)cn1 ZINC000065466223 184350139 /nfs/dbraw/zinc/35/01/39/184350139.db2.gz XEMVESQGPRYKNZ-UHFFFAOYSA-N 0 1 312.392 3.293 50 30 DGEAMN Cc1cccc2nc(CCC(=O)O[C@H]3CCCC[C@H]3C#N)[nH]c21 ZINC000170654735 400768320 /nfs/dbraw/zinc/76/83/20/400768320.db2.gz GYGFOSXHYGOGGE-ZFWWWQNUSA-N 0 1 311.385 3.430 50 30 DGEAMN COC(=O)[C@H](C)[C@H](NCc1ccc(C#N)cc1)c1ccccc1 ZINC000079937363 400907611 /nfs/dbraw/zinc/90/76/11/400907611.db2.gz YJDAMBICRLPGQI-KDOFPFPSSA-N 0 1 308.381 3.198 50 30 DGEAMN CCOc1ccc(C=Nn2c(=S)[nH]nc2-c2ccco2)cc1 ZINC000001247412 431215856 /nfs/dbraw/zinc/21/58/56/431215856.db2.gz LTTNPXQDCHNCRT-MHWRWJLKSA-N 0 1 314.370 3.482 50 30 DGEAMN Oc1ccccc1C=Nn1c(=S)[nH]nc1-c1ccccc1F ZINC000001272310 431217618 /nfs/dbraw/zinc/21/76/18/431217618.db2.gz HPTVVZIBCMAXQP-RQZCQDPDSA-N 0 1 314.345 3.335 50 30 DGEAMN CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccccc1F ZINC000006263409 431314255 /nfs/dbraw/zinc/31/42/55/431314255.db2.gz WSVCINYHULWZNL-HNNXBMFYSA-N 0 1 312.348 3.075 50 30 DGEAMN O=S(=O)(c1ccccc1)[C@@H](/C=C/c1ccccc1)/C=N\O ZINC000013545352 431558130 /nfs/dbraw/zinc/55/81/30/431558130.db2.gz RSFXRQKFVUEUFL-BWZFZZRHSA-N 0 1 301.367 3.002 50 30 DGEAMN COc1ccc(CC(=N)NOC(=O)c2ccc(Cl)cc2)cc1 ZINC000013572056 431561793 /nfs/dbraw/zinc/56/17/93/431561793.db2.gz IMJAXUUIIMAWEB-UHFFFAOYSA-N 0 1 318.760 3.020 50 30 DGEAMN CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(Cl)cc1Cl ZINC000013127785 431546552 /nfs/dbraw/zinc/54/65/52/431546552.db2.gz RXIMEUOKWLCFEK-ZDUSSCGKSA-N 0 1 323.183 3.463 50 30 DGEAMN CC(C)(C)CCN1CCN(c2snc(Cl)c2C#N)CC1 ZINC000048626180 431929307 /nfs/dbraw/zinc/92/93/07/431929307.db2.gz BPMUEODMRRLGJN-UHFFFAOYSA-N 0 1 312.870 3.226 50 30 DGEAMN Cc1ccc2[nH]c(=S)n(Cc3ccc(C#N)cc3)c(=O)c2c1 ZINC000000097903 281023581 /nfs/dbraw/zinc/02/35/81/281023581.db2.gz DLJOWLFIQNVHSC-UHFFFAOYSA-N 0 1 307.378 3.287 50 30 DGEAMN CCN(CC(=O)N[C@@](C)(C#N)C1CC1)[C@H](C)c1ccc(F)cc1 ZINC000252452434 432376548 /nfs/dbraw/zinc/37/65/48/432376548.db2.gz IICWJOFODBBTAH-ACJLOTCBSA-N 0 1 317.408 3.017 50 30 DGEAMN COc1ccc(CON=Cc2ccc(N(C)C)cc2)cc1F ZINC000254767138 432404751 /nfs/dbraw/zinc/40/47/51/432404751.db2.gz VWSXXUAOGLIMIR-UHFFFAOYSA-N 0 1 302.349 3.451 50 30 DGEAMN C=CCSc1nnc([C@@H]2CCCN(Cc3ccco3)C2)n1C ZINC000020999306 519089993 /nfs/dbraw/zinc/08/99/93/519089993.db2.gz SGRMLPLIHROZJZ-CYBMUJFWSA-N 0 1 318.446 3.066 50 30 DGEAMN C=CCc1ccc(OCCCN2C[C@H](C)O[C@@H](C)C2)c(OC)c1 ZINC000020168486 519136055 /nfs/dbraw/zinc/13/60/55/519136055.db2.gz HSLHUZWYQFMWTG-HOTGVXAUSA-N 0 1 319.445 3.302 50 30 DGEAMN COc1ccc(OC)c(/N=C/c2cc([N+](=O)[O-])cc(C)c2O)c1 ZINC000035415729 524802771 /nfs/dbraw/zinc/80/27/71/524802771.db2.gz RBGRANQXDHFLGL-RQZCQDPDSA-N 0 1 316.313 3.377 50 30 DGEAMN C=CCc1cc(C[N@H+]2CCC[C@H](C(=O)[O-])C2)ccc1OC(C)C ZINC000820505572 1091624633 /nfs/dbraw/zinc/62/46/33/1091624633.db2.gz AFEMDVCOVPVDGH-KRWDZBQOSA-N 0 1 317.429 3.499 50 30 DGEAMN N#Cc1ccc(CN2CCC[C@@H](c3noc(C4CC4)n3)C2)cc1 ZINC000072299942 191114000 /nfs/dbraw/zinc/11/40/00/191114000.db2.gz GOCKREMBXUNZBC-MRXNPFEDSA-N 0 1 308.385 3.198 50 30 DGEAMN COc1ccc(C=NNc2ccccn2)cc1Br ZINC000004358619 181101631 /nfs/dbraw/zinc/10/16/31/181101631.db2.gz BBFNBGRYHQINQT-CXUHLZMHSA-N 0 1 306.163 3.299 50 30 DGEAMN N#Cc1ccc(NC2CCN(Cc3ccccn3)CC2)c(F)c1 ZINC000069517802 184521783 /nfs/dbraw/zinc/52/17/83/184521783.db2.gz ILVZSUCRMLVYLX-UHFFFAOYSA-N 0 1 310.376 3.169 50 30 DGEAMN Cc1cccc(N2CCN(Cc3cccc(C#N)c3)CC2)c1C ZINC000057289940 134781491 /nfs/dbraw/zinc/78/14/91/134781491.db2.gz VPEQVXJNLCEPEW-UHFFFAOYSA-N 0 1 305.425 3.497 50 30 DGEAMN CC(=NNc1nc(=O)cc(C)[nH]1)C12CC3CC(CC(C3)C1)C2 ZINC000606443517 400913107 /nfs/dbraw/zinc/91/31/07/400913107.db2.gz DUZWMQNLAJCAEN-UHFFFAOYSA-N 0 1 300.406 3.495 50 30 DGEAMN Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccc(Cl)cc2)cc1 ZINC000000005282 431112262 /nfs/dbraw/zinc/11/22/62/431112262.db2.gz YOIDHZBOHMNTNP-UHFFFAOYSA-N 0 1 324.789 3.363 50 30 DGEAMN CC(=O)C1=C(O)C(=O)N(c2cccc(C)c2)[C@@H]1c1ccccc1 ZINC000000443494 431183882 /nfs/dbraw/zinc/18/38/82/431183882.db2.gz ACIVCEUEBRTEDN-QGZVFWFLSA-N 0 1 307.349 3.484 50 30 DGEAMN Cc1c(C[N@H+]2CCC[C@H](C(=O)c3ccccc3)C2)cc(C#N)n1C ZINC000072457043 431335703 /nfs/dbraw/zinc/33/57/03/431335703.db2.gz FYBSOIBWPCMKPG-KRWDZBQOSA-N 0 1 321.424 3.300 50 30 DGEAMN Cc1c(CN2CCC[C@H](C(=O)c3ccccc3)C2)cc(C#N)n1C ZINC000072457043 431335711 /nfs/dbraw/zinc/33/57/11/431335711.db2.gz FYBSOIBWPCMKPG-KRWDZBQOSA-N 0 1 321.424 3.300 50 30 DGEAMN Clc1ccc2nc(NN=Cc3ccc4c(c3)OCO4)[nH]c2c1 ZINC000008553443 431402528 /nfs/dbraw/zinc/40/25/28/431402528.db2.gz LDMHLYBIISWVES-REZTVBANSA-N 0 1 314.732 3.391 50 30 DGEAMN Cc1cc(=O)[nH]c(SCc2cc(-c3ccco3)on2)c1C#N ZINC000014253474 431587956 /nfs/dbraw/zinc/58/79/56/431587956.db2.gz LYEFJKDUMMQEQR-UHFFFAOYSA-N 0 1 313.338 3.095 50 30 DGEAMN COc1cc([N+](=O)[O-])cc(C=NNc2ccccc2C)c1O ZINC000095117359 431921962 /nfs/dbraw/zinc/92/19/62/431921962.db2.gz CJMIWFCEQOCDJO-CXUHLZMHSA-N 0 1 301.302 3.063 50 30 DGEAMN CCN(CC(=O)N[C@@](C)(C#N)C1CC1)[C@@H](C)c1ccc(F)cc1 ZINC000053088139 431960843 /nfs/dbraw/zinc/96/08/43/431960843.db2.gz IICWJOFODBBTAH-UGSOOPFHSA-N 0 1 317.408 3.017 50 30 DGEAMN CCCc1cc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)n[nH]1 ZINC000097551394 431970263 /nfs/dbraw/zinc/97/02/63/431970263.db2.gz ZQQZRPNTAKTJFR-UHFFFAOYSA-N 0 1 322.412 3.060 50 30 DGEAMN C=C(C)COc1ccccc1C(=O)N[C@H](C)Cc1cc(C)[nH]n1 ZINC000055383361 431981014 /nfs/dbraw/zinc/98/10/14/431981014.db2.gz BIDSPAFQTWJOEZ-CYBMUJFWSA-N 0 1 313.401 3.034 50 30 DGEAMN Cn1nc(C(F)(F)F)c(/C=N/O)c1Sc1ccccc1 ZINC000100271486 431981505 /nfs/dbraw/zinc/98/15/05/431981505.db2.gz NFNCDCCKXBHXQE-FRKPEAEDSA-N 0 1 301.293 3.398 50 30 DGEAMN NNC=C(N=Nc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 ZINC000100427722 431982044 /nfs/dbraw/zinc/98/20/44/431982044.db2.gz AZBMNJKNLTZGMO-ZLKNSNGMSA-N 0 1 318.739 3.074 50 30 DGEAMN CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccccc1 ZINC000102436929 431993385 /nfs/dbraw/zinc/99/33/85/431993385.db2.gz AMIIWJVGKMYHLB-NOCRFKNCSA-N 0 1 307.349 3.484 50 30 DGEAMN Clc1nc2ccccn2c1C=NNc1nc2ccccc2[nH]1 ZINC000254300557 432401846 /nfs/dbraw/zinc/40/18/46/432401846.db2.gz BZZJVURYHWSJGV-UHFFFAOYSA-N 0 1 310.748 3.310 50 30 DGEAMN Cc1cscc1C[NH+]=C([O-])N1CCC[C@H]1Cn1ccnc1C ZINC000328588010 434286938 /nfs/dbraw/zinc/28/69/38/434286938.db2.gz LUDAFTAOCJIZDA-HNNXBMFYSA-N 0 1 318.446 3.140 50 30 DGEAMN Cc1cscc1C[NH+]=C([O-])N1CCC[C@@H]1Cn1ccnc1C ZINC000328588011 434288154 /nfs/dbraw/zinc/28/81/54/434288154.db2.gz LUDAFTAOCJIZDA-OAHLLOKOSA-N 0 1 318.446 3.140 50 30 DGEAMN O=C(Nc1ccc2nc[nH]c2c1)c1ccc(-n2cccc2)nc1 ZINC000328597618 434289077 /nfs/dbraw/zinc/28/90/77/434289077.db2.gz ICOSPIZPIPSCEU-UHFFFAOYSA-N 0 1 303.325 3.385 50 30 DGEAMN CCCCCCCC(=O)N1CCC[C@@H](N2CCOCC2)CC1 ZINC000521394140 333081648 /nfs/dbraw/zinc/08/16/48/333081648.db2.gz UTEQDIQXTKWWEC-QGZVFWFLSA-N 0 1 310.482 3.060 50 30 DGEAMN CCCCCCCC(=O)N1CCC[C@H](N2CCOCC2)CC1 ZINC000521394139 333081707 /nfs/dbraw/zinc/08/17/07/333081707.db2.gz UTEQDIQXTKWWEC-KRWDZBQOSA-N 0 1 310.482 3.060 50 30 DGEAMN C#CCN(CC=C)C(=O)c1ccc([C@H](C)N2CCCCC2)o1 ZINC000055358022 518257839 /nfs/dbraw/zinc/25/78/39/518257839.db2.gz AGLLMKCGLLYZNP-HNNXBMFYSA-N 0 1 300.402 3.088 50 30 DGEAMN COc1ccc2nc(C(=O)C(C#N)c3ccc(F)cn3)ccc2c1 ZINC000091698027 545837479 /nfs/dbraw/zinc/83/74/79/545837479.db2.gz XGJCUINRAHMRGW-CQSZACIVSA-N 0 1 321.311 3.268 50 30 DGEAMN COc1ccc2nc(C(=O)[C@H](C#N)c3ccc(F)cn3)ccc2c1 ZINC000091698027 545837484 /nfs/dbraw/zinc/83/74/84/545837484.db2.gz XGJCUINRAHMRGW-CQSZACIVSA-N 0 1 321.311 3.268 50 30 DGEAMN COc1cccc(N2CCC(N3CCC[C@@](C)(C#N)C3)CC2)c1 ZINC000670459780 547756941 /nfs/dbraw/zinc/75/69/41/547756941.db2.gz MQPCFIKCZOXTPF-IBGZPJMESA-N 0 1 313.445 3.290 50 30 DGEAMN COc1cc(/C=C\C(=O)c2ccccc2F)cc([N+](=O)[O-])c1O ZINC000033477556 620697813 /nfs/dbraw/zinc/69/78/13/620697813.db2.gz ICPOWOYYVANASZ-SREVYHEPSA-N 0 1 317.272 3.344 50 30 DGEAMN Cc1ccc(C(=O)CC2C(=O)c3ccccc3C(=O)C2=O)cc1 ZINC000004946042 656446163 /nfs/dbraw/zinc/44/61/63/656446163.db2.gz HZNYQWSPVNDRKM-UHFFFAOYSA-N 0 1 306.317 3.459 50 30 DGEAMN N#Cc1cccc(C[N@@H+]2CC[C@H](Cc3cccc(C(=O)[O-])c3)C2)c1 ZINC000072127262 191043043 /nfs/dbraw/zinc/04/30/43/191043043.db2.gz FLNQCGDBVNQOPE-GOSISDBHSA-N 0 1 320.392 3.321 50 30 DGEAMN C=CCN(C(=O)NCc1ccccc1)c1n[nH]c(=S)s1 ZINC000004110143 181074600 /nfs/dbraw/zinc/07/46/00/181074600.db2.gz RNRARDAMUUKDQV-UHFFFAOYSA-N 0 1 306.416 3.103 50 30 DGEAMN C=CCc1c(C)nc(C)nc1NN=Cc1ccc([N+](=O)[O-])cc1 ZINC000004728650 181143675 /nfs/dbraw/zinc/14/36/75/181143675.db2.gz JOVMLRHBGTZHHU-LICLKQGHSA-N 0 1 311.345 3.176 50 30 DGEAMN Cc1ccc2nc(SCC(=O)N[C@@](C)(C#N)C(C)C)[nH]c2c1 ZINC000006292125 181326984 /nfs/dbraw/zinc/32/69/84/181326984.db2.gz LGDWOUUXGKVPJE-INIZCTEOSA-N 0 1 316.430 3.018 50 30 DGEAMN C=CCC1S/C(=N/N=C/c2ccc(C(C)C)cc2)NC1=O ZINC000016713111 182059069 /nfs/dbraw/zinc/05/90/69/182059069.db2.gz OQZWGPIJDFHVDN-FBJMNJBLSA-N 0 1 301.415 3.308 50 30 DGEAMN CN(C)Cc1cccc(C(=O)/C=C/c2ncc(Cl)n2C)c1 ZINC000585136262 400127402 /nfs/dbraw/zinc/12/74/02/400127402.db2.gz YJKMVJFHHAFDKW-BQYQJAHWSA-N 0 1 303.793 3.031 50 30 DGEAMN N#Cc1ccc(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc1 ZINC000585141941 400129134 /nfs/dbraw/zinc/12/91/34/400129134.db2.gz JKSZASXQZNOKKF-UHFFFAOYSA-N 0 1 322.368 3.241 50 30 DGEAMN Cc1cccc2nc(CCC(=O)O[C@@H]3CCCC[C@H]3C#N)[nH]c21 ZINC000170654733 400768751 /nfs/dbraw/zinc/76/87/51/400768751.db2.gz GYGFOSXHYGOGGE-DZGCQCFKSA-N 0 1 311.385 3.430 50 30 DGEAMN CCOc1ccc(NC2=C(OC)C(=O)c3ccccc3C2=O)cc1 ZINC000000530475 431197414 /nfs/dbraw/zinc/19/74/14/431197414.db2.gz BJZPKXKVHMJZFK-UHFFFAOYSA-N 0 1 323.348 3.434 50 30 DGEAMN N#Cc1ccc(CNCc2cc(Cl)c3c(c2)OCCO3)cc1 ZINC000069566317 431197699 /nfs/dbraw/zinc/19/76/99/431197699.db2.gz GCLKDXWOHVSGGG-UHFFFAOYSA-N 0 1 314.772 3.273 50 30 DGEAMN N#CCCSc1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1 ZINC000004176924 431298110 /nfs/dbraw/zinc/29/81/10/431298110.db2.gz JLAQFQYLSLDPIB-UHFFFAOYSA-N 0 1 317.326 3.446 50 30 DGEAMN COc1cc([N+](=O)[O-])cc(/C=N/c2cc(Cl)ccc2O)c1O ZINC000002756230 431267664 /nfs/dbraw/zinc/26/76/64/431267664.db2.gz XKSLSHARIBSTHQ-FRKPEAEDSA-N 0 1 322.704 3.419 50 30 DGEAMN N#CCc1ccc(NC(=O)CN2CC[C@@H]3CCCC[C@@H]3C2)cc1 ZINC000007919898 431370674 /nfs/dbraw/zinc/37/06/74/431370674.db2.gz AOUINLGHNFSYKA-DLBZAZTESA-N 0 1 311.429 3.203 50 30 DGEAMN CC(C)Cc1nc(NC(=O)Cc2cn(C)c3ccccc23)n[nH]1 ZINC000072404550 431336292 /nfs/dbraw/zinc/33/62/92/431336292.db2.gz CYWLQGYPRONBJI-UHFFFAOYSA-N 0 1 311.389 3.326 50 30 DGEAMN CC(C)Cc1n[nH]c(NC(=O)Cc2cn(C)c3ccccc23)n1 ZINC000072404550 431336295 /nfs/dbraw/zinc/33/62/95/431336295.db2.gz CYWLQGYPRONBJI-UHFFFAOYSA-N 0 1 311.389 3.326 50 30 DGEAMN N#C[C@@H](C(=O)c1oc2ccccc2c(=O)c1Cl)c1ccccn1 ZINC000012559981 431516917 /nfs/dbraw/zinc/51/69/17/431516917.db2.gz JSIFENKJMKKAJU-LLVKDONJSA-N 0 1 324.723 3.331 50 30 DGEAMN N#CC(C(=O)c1oc2ccccc2c(=O)c1Cl)c1ccccn1 ZINC000012559981 431516921 /nfs/dbraw/zinc/51/69/21/431516921.db2.gz JSIFENKJMKKAJU-LLVKDONJSA-N 0 1 324.723 3.331 50 30 DGEAMN CC1S/C(=N\N=C\c2ccco2)N(Cc2ccccc2)C1=O ZINC000013142428 431548654 /nfs/dbraw/zinc/54/86/54/431548654.db2.gz MTQSZXLIZBMEJW-DNGMLAEQSA-N 0 1 313.382 3.134 50 30 DGEAMN COc1ccc(NS(=O)(=O)c2ccccc2C#N)cc1Cl ZINC000016147641 431609765 /nfs/dbraw/zinc/60/97/65/431609765.db2.gz GUFLLSLHDMYNTC-UHFFFAOYSA-N 0 1 322.773 3.021 50 30 DGEAMN CC(C)Cc1nc(C#N)c(NC[C@H](c2ccco2)N(C)C)o1 ZINC000027664464 431693093 /nfs/dbraw/zinc/69/30/93/431693093.db2.gz HHIIDELHROYNGI-CYBMUJFWSA-N 0 1 302.378 3.053 50 30 DGEAMN CN(CC(=O)Nc1cccc(C#N)c1)[C@@H]1CCc2ccccc21 ZINC000029482712 431725373 /nfs/dbraw/zinc/72/53/73/431725373.db2.gz UHQFARDEUURQOO-GOSISDBHSA-N 0 1 305.381 3.116 50 30 DGEAMN Cc1ccc2nc(SCC(=O)Nc3ccccc3C#N)[nH]c2c1 ZINC000032489064 431782777 /nfs/dbraw/zinc/78/27/77/431782777.db2.gz DYEHSKOWIZFQLJ-UHFFFAOYSA-N 0 1 322.393 3.474 50 30 DGEAMN N#CC(C(=O)c1cc2c(nc3sccn23)s1)c1ccccn1 ZINC000041492384 431859872 /nfs/dbraw/zinc/85/98/72/431859872.db2.gz SHROSHMASQFYIZ-VIFPVBQESA-N 0 1 324.390 3.496 50 30 DGEAMN C[C@H](CNc1ccccc1)NC(=O)c1n[nH]nc1-c1ccccc1 ZINC000330031641 432889921 /nfs/dbraw/zinc/88/99/21/432889921.db2.gz BRDFVYVFWPBJMZ-CYBMUJFWSA-N 0 1 321.384 3.277 50 30 DGEAMN C=CCN1CCN(Cc2ccc(-c3ccco3)cc2)CCC1=O ZINC000299774584 433383348 /nfs/dbraw/zinc/38/33/48/433383348.db2.gz HKPCICZIFSBMMI-UHFFFAOYSA-N 0 1 310.397 3.167 50 30 DGEAMN Cc1cc(F)ccc1-c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)N1C ZINC000067673132 301307331 /nfs/dbraw/zinc/30/73/31/301307331.db2.gz CFEOFGOAOLVNIP-BLLLJJGKSA-N 0 1 322.387 3.341 50 30 DGEAMN Cc1ccc(C(=N)NOC(=O)Cc2ccc(Cl)cc2)cc1 ZINC000004685113 525942237 /nfs/dbraw/zinc/94/22/37/525942237.db2.gz TURDEZNVHZCTPG-UHFFFAOYSA-N 0 1 302.761 3.055 50 30 DGEAMN C=CCn1c2ccc(C)cc2cc(CNCc2cccnc2)c1=O ZINC000299761664 546434591 /nfs/dbraw/zinc/43/45/91/546434591.db2.gz YVBXWVMRFVDBJE-UHFFFAOYSA-N 0 1 319.408 3.181 50 30 DGEAMN CC[C@H](NCc1cc(C#CCO)cs1)c1nc(C)c(C)s1 ZINC001506403460 1186223382 /nfs/dbraw/zinc/22/33/82/1186223382.db2.gz PAZXNASJYBVZKD-HNNXBMFYSA-N 0 1 320.483 3.406 50 30 DGEAMN C=C(C)COc1ccc(NC(=O)[C@@H]2CCCCCN2C)cc1 ZINC000820530616 1091625767 /nfs/dbraw/zinc/62/57/67/1091625767.db2.gz NCQAOWGDRZNGJA-KRWDZBQOSA-N 0 1 302.418 3.454 50 30 DGEAMN COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 ZINC000004100761 181073349 /nfs/dbraw/zinc/07/33/49/181073349.db2.gz UXUFMIJZNYXWDX-VMPITWQZSA-N 0 1 300.310 3.011 50 30 endogenous,in-man DGEAMN COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1OC ZINC000004252557 181088495 /nfs/dbraw/zinc/08/84/95/181088495.db2.gz ZMMIEHPFMMRMMN-XVNBXDOJSA-N 0 1 300.310 3.011 50 30 biogenic,in-vitro DGEAMN CC(=NN=c1[nH]n2cnnc2c2ccccc21)c1ccccc1 ZINC000004936189 181174808 /nfs/dbraw/zinc/17/48/08/181174808.db2.gz CWAQMFDZGBXBHP-UNOMPAQXSA-N 0 1 302.341 3.114 50 30 DGEAMN C=CC[C@]1(CO)CCCN(Cc2nc3ccccc3n2CC)C1 ZINC000091593486 193076245 /nfs/dbraw/zinc/07/62/45/193076245.db2.gz RNJNMOUIFSQQSL-IBGZPJMESA-N 0 1 313.445 3.207 50 30 DGEAMN C[C@@H](C#N)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022795889 182334875 /nfs/dbraw/zinc/33/48/75/182334875.db2.gz JWLACSPNZBHEMG-KRWDZBQOSA-N 0 1 305.425 3.306 50 30 DGEAMN N#Cc1ccccc1CN1CCC([C@@H](O)Cc2ccccc2)CC1 ZINC000065531897 184361920 /nfs/dbraw/zinc/36/19/20/184361920.db2.gz CMIJNTZRTJTUSP-NRFANRHFSA-N 0 1 320.436 3.374 50 30 DGEAMN CN(c1ccccc1)c1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000075283901 400570284 /nfs/dbraw/zinc/57/02/84/400570284.db2.gz VBAROXHGDCHQNX-UHFFFAOYSA-N 0 1 302.337 3.489 50 30 DGEAMN COc1ccc([C@@H]2CC(=O)C3=CN[C@@H]4CCCC[C@H]4N=C3C2)cc1 ZINC000239402672 286360253 /nfs/dbraw/zinc/36/02/53/286360253.db2.gz QYPRBYLRUZASNE-BMGDILEWSA-N 0 1 324.424 3.381 50 30 DGEAMN COc1cccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccccc2)c1 ZINC000000550982 278015194 /nfs/dbraw/zinc/01/51/94/278015194.db2.gz PPHASTBVBXTKJM-QGZVFWFLSA-N 0 1 323.348 3.184 50 30 DGEAMN N#CC1(NCCc2ccccc2)CCN(Cc2ccccc2)CC1 ZINC000000171189 431138771 /nfs/dbraw/zinc/13/87/71/431138771.db2.gz MQUFFRANJBKKLP-UHFFFAOYSA-N 0 1 319.452 3.377 50 30 DGEAMN CN(c1cccc(F)c1C#N)C1CCN(Cc2ccncc2)CC1 ZINC000069518581 431197001 /nfs/dbraw/zinc/19/70/01/431197001.db2.gz FRUDGBPZSWDXFQ-UHFFFAOYSA-N 0 1 324.403 3.193 50 30 DGEAMN N#Cc1ccc(Cl)cc1NC(=O)CNCc1cccs1 ZINC000002645173 431260449 /nfs/dbraw/zinc/26/04/49/431260449.db2.gz PMPHPLOZAMJZNA-UHFFFAOYSA-N 0 1 305.790 3.001 50 30 DGEAMN CC1(C)CO[C@@H](c2ccccc2)CN1CCCSCC#N ZINC000074990135 431448559 /nfs/dbraw/zinc/44/85/59/431448559.db2.gz VUVWQFOASCCQFC-MRXNPFEDSA-N 0 1 304.459 3.485 50 30 DGEAMN Cc1ccc(C(=N)NOC(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000004538640 280750823 /nfs/dbraw/zinc/75/08/23/280750823.db2.gz BEARBXLNRSDPSM-UHFFFAOYSA-N 0 1 312.413 3.375 50 30 DGEAMN CCCCCCCCCC#CCOC(=O)CCc1nc[nH]n1 ZINC000097971442 431974852 /nfs/dbraw/zinc/97/48/52/431974852.db2.gz DHVREKLIRZBPQR-UHFFFAOYSA-N 0 1 305.422 3.425 50 30 DGEAMN C=CCn1cc(CN[C@H](Cn2ccnc2)c2ccccc2)c(C)n1 ZINC000055183434 431978554 /nfs/dbraw/zinc/97/85/54/431978554.db2.gz JLWLJQVJZXTMAB-LJQANCHMSA-N 0 1 321.428 3.105 50 30 DGEAMN C=CCn1cc(CN2CCC[C@H]2c2c(C)noc2C)c(C)n1 ZINC000055242419 431978563 /nfs/dbraw/zinc/97/85/63/431978563.db2.gz AELBTAPUUFHNNP-INIZCTEOSA-N 0 1 300.406 3.319 50 30 DGEAMN CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccccc1 ZINC000102436924 431993990 /nfs/dbraw/zinc/99/39/90/431993990.db2.gz AMIIWJVGKMYHLB-VZVUQDNOSA-N 0 1 307.349 3.484 50 30 DGEAMN NC1=C(c2nc3ccccc3s2)C(=O)CN1N=Cc1ccco1 ZINC000102723593 431996962 /nfs/dbraw/zinc/99/69/62/431996962.db2.gz ANCJXLYYJHZRBE-UCTOFYTJSA-N 0 1 324.365 3.485 50 30 DGEAMN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(C)cn1 ZINC000252540079 432382724 /nfs/dbraw/zinc/38/27/24/432382724.db2.gz ORZKKKVHFHFEJI-RGVLZGJSSA-N 0 1 306.369 3.236 50 30 DGEAMN C=CCN(Cc1ccccc1C)Cc1ccccc1OCC(N)=O ZINC000055308766 518786146 /nfs/dbraw/zinc/78/61/46/518786146.db2.gz MBZHENGBPUYVID-UHFFFAOYSA-N 0 1 324.424 3.047 50 30 DGEAMN Cc1cccc(OCC(=O)Nc2nc(-c3ccccc3)n[nH]2)c1 ZINC000025157218 524708415 /nfs/dbraw/zinc/70/84/15/524708415.db2.gz IYUUTJNKJYFZRY-UHFFFAOYSA-N 0 1 308.341 3.447 50 30 DGEAMN CC[C@@H](CC#N)NC[C@H](CC(F)(F)F)NC(=O)OC(C)(C)C ZINC000585086308 1094983018 /nfs/dbraw/zinc/98/30/18/1094983018.db2.gz STDAPIFPOHXLSU-QWRGUYRKSA-N 0 1 323.359 3.114 50 30 DGEAMN CCN(CC(=O)N[C@](C)(C#N)C1CC1)[C@H](C)c1ccc(F)cc1 ZINC000106112295 432020839 /nfs/dbraw/zinc/02/08/39/432020839.db2.gz IICWJOFODBBTAH-FZKQIMNGSA-N 0 1 317.408 3.017 50 30 DGEAMN N#Cc1cccc(C[N@@H+]2CC[C@H](Cc3ccc(C(=O)[O-])cc3)C2)c1 ZINC000072427281 191161021 /nfs/dbraw/zinc/16/10/21/191161021.db2.gz JZISZVQQHVAQKA-GOSISDBHSA-N 0 1 320.392 3.321 50 30 DGEAMN COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)c(O)c1 ZINC000004024662 181063512 /nfs/dbraw/zinc/06/35/12/181063512.db2.gz VNJIXIJBFWSXDA-QHHAFSJGSA-N 0 1 312.321 3.068 50 30 biogenic DGEAMN Cc1cccc2nc(Cn3cc(-c4cccc(C#N)c4)nn3)[nH]c21 ZINC000091793439 193109502 /nfs/dbraw/zinc/10/95/02/193109502.db2.gz SOUKMLFYPVFPMA-UHFFFAOYSA-N 0 1 314.352 3.050 50 30 DGEAMN CCOc1cc(C=NNc2ccccc2)cc([N+](=O)[O-])c1O ZINC000016688280 182057482 /nfs/dbraw/zinc/05/74/82/182057482.db2.gz AFINWZJCKUPLRN-MHWRWJLKSA-N 0 1 301.302 3.145 50 30 DGEAMN COc1ccccc1[C@@H](C)N[C@@H](C)C(=O)Nc1ccccc1C#N ZINC000057679403 184046115 /nfs/dbraw/zinc/04/61/15/184046115.db2.gz VLNSERAETLKFLW-KGLIPLIRSA-N 0 1 323.396 3.245 50 30 DGEAMN CC(=O)N1CCCC[C@@H]1C1=CCCN(Cc2cccc(C#N)c2)C1 ZINC000065384292 184332729 /nfs/dbraw/zinc/33/27/29/184332729.db2.gz NOMGQTNDCLEJNF-HXUWFJFHSA-N 0 1 323.440 3.091 50 30 DGEAMN COc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1 ZINC000000344816 431166970 /nfs/dbraw/zinc/16/69/70/431166970.db2.gz BXIQSSYWDJBGQJ-GZTJUZNOSA-N 0 1 310.382 3.498 50 30 DGEAMN COc1ccc(-c2nc(N3CCCCCC3)[nH]c(=O)c2C#N)cc1 ZINC000005817926 431311709 /nfs/dbraw/zinc/31/17/09/431311709.db2.gz BWEHUUSFLDRMHF-UHFFFAOYSA-N 0 1 324.384 3.110 50 30 DGEAMN Cc1ccc(NC(=O)/C(C[N@H+](C)C2CCCCC2)=N\[O-])cc1 ZINC000027467467 431688840 /nfs/dbraw/zinc/68/88/40/431688840.db2.gz CLVMHWSXTDMKNV-MNDPQUGUSA-N 0 1 303.406 3.028 50 30 DGEAMN CN(CC(=O)Nc1ccc(C#N)cc1)[C@@H]1CCc2ccccc21 ZINC000029483275 431724243 /nfs/dbraw/zinc/72/42/43/431724243.db2.gz ASPZUNVGZIQDTH-GOSISDBHSA-N 0 1 305.381 3.116 50 30 DGEAMN OC(C#C[C@H]1CC2CCN1CC2)(c1ccccc1)c1ccccc1 ZINC000033882960 431816106 /nfs/dbraw/zinc/81/61/06/431816106.db2.gz OJEGFDOUTKDUCF-NRFANRHFSA-N 0 1 317.432 3.410 50 30 DGEAMN N#Cc1ccc(CN2CCC(OCc3ccc(F)cc3)CC2)o1 ZINC000095999442 431933420 /nfs/dbraw/zinc/93/34/20/431933420.db2.gz AKZYPZXBLUVDFF-UHFFFAOYSA-N 0 1 314.360 3.472 50 30 DGEAMN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc2c(c1)OCCO2 ZINC000254824414 432405258 /nfs/dbraw/zinc/40/52/58/432405258.db2.gz DFPRJFHWJZDJFP-UHFFFAOYSA-N 0 1 308.341 3.170 50 30 DGEAMN CCCCn1cc(C(=O)C(C#N)c2nc3ccccc3[nH]2)c(C)n1 ZINC000187468359 432665330 /nfs/dbraw/zinc/66/53/30/432665330.db2.gz DWJPTTYKQDHTCR-ZDUSSCGKSA-N 0 1 321.384 3.358 50 30 DGEAMN C[C@@H](CNc1ccccc1)NC(=O)c1n[nH]nc1-c1ccccc1 ZINC000330031642 432890237 /nfs/dbraw/zinc/89/02/37/432890237.db2.gz BRDFVYVFWPBJMZ-ZDUSSCGKSA-N 0 1 321.384 3.277 50 30 DGEAMN CN1[C@@H]2CCC[C@H]1Cc1nc(N)c(C#N)c(-c3ccsc3)c12 ZINC000071730418 290316375 /nfs/dbraw/zinc/31/63/75/290316375.db2.gz RZBHNFAAEUKVLH-SMDDNHRTSA-N 0 1 310.426 3.345 50 30 DGEAMN O=C(NCc1ccc(Cl)s1)N1CCC(c2cnc[nH]2)CC1 ZINC000328588338 434287076 /nfs/dbraw/zinc/28/70/76/434287076.db2.gz NWRKMZXTEMAODT-UHFFFAOYSA-N 0 1 324.837 3.418 50 30 DGEAMN Cc1ccc(C(=N)NOC(=O)CCCOc2ccccc2)cc1 ZINC000004820739 525941413 /nfs/dbraw/zinc/94/14/13/525941413.db2.gz FGUWPPAYYOPRSF-UHFFFAOYSA-N 0 1 312.369 3.018 50 30 DGEAMN Cc1ccc(C(=O)ONC(=N)Cc2ccc(Cl)cc2)cc1 ZINC000018122754 526237335 /nfs/dbraw/zinc/23/73/35/526237335.db2.gz QVLAPAUKIVAEOX-UHFFFAOYSA-N 0 1 302.761 3.320 50 30 DGEAMN C[C@@]1(C#N)CCCN(C2CCN(c3ccc(F)cc3)CC2)C1 ZINC000670450246 547756118 /nfs/dbraw/zinc/75/61/18/547756118.db2.gz ZZELGSZGTGFHKO-SFHVURJKSA-N 0 1 301.409 3.420 50 30 DGEAMN CCOC(=O)/C(=C/C=C(\c1ccccc1)N(CC)CC)C(C)=O ZINC000022339755 655672305 /nfs/dbraw/zinc/67/23/05/655672305.db2.gz ISXHJBDYXPCBSS-HBKJEHTGSA-N 0 1 315.413 3.448 50 30 DGEAMN O=C(/C=C\c1cc(O)ccc1[N+](=O)[O-])c1ccc(F)c(F)c1 ZINC000098056359 656010411 /nfs/dbraw/zinc/01/04/11/656010411.db2.gz ONXGDGCUZJXBPM-KXFIGUGUSA-N 0 1 305.236 3.475 50 30 DGEAMN N#Cc1ccccc1CN1CCC(Cc2ccc(=O)[nH]c2)CC1 ZINC001772707263 1176674392 /nfs/dbraw/zinc/67/43/92/1176674392.db2.gz ULTDTZJWLICYIL-UHFFFAOYSA-N 0 1 307.397 3.114 50 30 DGEAMN CC[C@@H](NCc1cc(C#CCO)cs1)c1nc(C)c(C)s1 ZINC001506403468 1186222957 /nfs/dbraw/zinc/22/29/57/1186222957.db2.gz PAZXNASJYBVZKD-OAHLLOKOSA-N 0 1 320.483 3.406 50 30 DGEAMN COc1ccc2c(ccn2CC(=O)Nc2nc(C(C)C)n[nH]2)c1 ZINC000095478827 185373601 /nfs/dbraw/zinc/37/36/01/185373601.db2.gz AMQIONJTYILFPQ-UHFFFAOYSA-N 0 1 313.361 3.180 50 30 DGEAMN COc1ccc2c(ccn2CC(=O)Nc2n[nH]c(C(C)C)n2)c1 ZINC000095478827 185373602 /nfs/dbraw/zinc/37/36/02/185373602.db2.gz AMQIONJTYILFPQ-UHFFFAOYSA-N 0 1 313.361 3.180 50 30 DGEAMN COc1ccccc1N=C1C(=O)c2ccccc2C(=O)C1OC ZINC000002263993 180916998 /nfs/dbraw/zinc/91/69/98/180916998.db2.gz DZDNYTAFVNOKBX-UHFFFAOYSA-N 0 1 309.321 3.044 50 30 DGEAMN COc1ccc(C=Nn2c(=S)[nH]nc2-c2ccco2)cc1 ZINC000004865729 181165033 /nfs/dbraw/zinc/16/50/33/181165033.db2.gz OCUOJWCVAXLICN-OQLLNIDSSA-N 0 1 300.343 3.091 50 30 DGEAMN CCc1nc(C)c(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)[nH]1 ZINC000067908931 432045498 /nfs/dbraw/zinc/04/54/98/432045498.db2.gz VHESXDBYXIKBFX-UHFFFAOYSA-N 0 1 319.368 3.169 50 30 DGEAMN CCc1nc(SCc2c(F)cccc2Cl)[nH]c(=O)c1C#N ZINC000005238891 181220551 /nfs/dbraw/zinc/22/05/51/181220551.db2.gz VRFCUEUFMPEJIY-UHFFFAOYSA-N 0 1 323.780 3.289 50 30 DGEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N[C@@H]1c1ccccc1 ZINC000006622746 181361524 /nfs/dbraw/zinc/36/15/24/181361524.db2.gz HXEPWZNMUOOQGK-CQSZACIVSA-N 0 1 313.740 3.206 50 30 DGEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@@H]2c2ccccc2)cc1 ZINC000019138464 182106149 /nfs/dbraw/zinc/10/61/49/182106149.db2.gz ACLNHPNGRJDJAN-MRXNPFEDSA-N 0 1 307.349 3.203 50 30 DGEAMN N#Cc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1 ZINC000040478339 183075690 /nfs/dbraw/zinc/07/56/90/183075690.db2.gz QBBBNMGZVJJDPF-UHFFFAOYSA-N 0 1 306.300 3.340 50 30 DGEAMN O=C(Nc1nc(-c2ccccn2)n[nH]1)C(F)(F)c1ccccc1 ZINC000058110560 184075993 /nfs/dbraw/zinc/07/59/93/184075993.db2.gz MLDSGGOCKHLQAD-UHFFFAOYSA-N 0 1 315.283 3.247 50 30 DGEAMN N#Cc1nc(-c2cccs2)oc1NCCN1CCCCC1 ZINC000008917325 431417263 /nfs/dbraw/zinc/41/72/63/431417263.db2.gz RGLGDWHBGXJADG-UHFFFAOYSA-N 0 1 302.403 3.173 50 30 DGEAMN COc1ccc(CC2S/C(=N\c3ccccc3)NC2=O)cc1 ZINC000013477856 431557884 /nfs/dbraw/zinc/55/78/84/431557884.db2.gz MATRGNROKNUJQV-HNNXBMFYSA-N 0 1 312.394 3.157 50 30 DGEAMN COc1cc([N+](=O)[O-])cc(C=NNc2ccc(C)cc2)c1O ZINC000076261810 431537473 /nfs/dbraw/zinc/53/74/73/431537473.db2.gz POWACBUZTCKAMB-CXUHLZMHSA-N 0 1 301.302 3.063 50 30 DGEAMN CCCCNC(=O)C(C#N)c1nc2cc(Cl)ccc2s1 ZINC000119408553 431689443 /nfs/dbraw/zinc/68/94/43/431689443.db2.gz LCDXZQMWEGIBJN-SNVBAGLBSA-N 0 1 307.806 3.473 50 30 DGEAMN N#CC(C(=O)NCc1ccccc1)c1nc2ccccc2s1 ZINC000089835026 431882144 /nfs/dbraw/zinc/88/21/44/431882144.db2.gz RCVBTEHQRLWOJG-CYBMUJFWSA-N 0 1 307.378 3.220 50 30 DGEAMN C=CCN(C(=O)c1n[nH]c(C)c1Br)C1CCCC1 ZINC000048968747 431934764 /nfs/dbraw/zinc/93/47/64/431934764.db2.gz QZYGAAFKPWVLAI-UHFFFAOYSA-N 0 1 312.211 3.051 50 30 DGEAMN CN(C)C=[NH+]c1nc(SCc2c(F)cccc2Cl)n[n-]1 ZINC000101297682 431984128 /nfs/dbraw/zinc/98/41/28/431984128.db2.gz JEWQEGQPPDHCHU-VIZOYTHASA-N 0 1 313.789 3.111 50 30 DGEAMN CCON=Cc1cc(Br)cc(Br)c1O ZINC000254295857 432402427 /nfs/dbraw/zinc/40/24/27/432402427.db2.gz ZYSQHNIKGGOZTM-UHFFFAOYSA-N 0 1 322.984 3.288 50 30 DGEAMN C=CCN1CCN(Cc2cccc(-c3ccco3)c2)CCC1=O ZINC000299803125 433389761 /nfs/dbraw/zinc/38/97/61/433389761.db2.gz XMRSNWZJSHVBNV-UHFFFAOYSA-N 0 1 310.397 3.167 50 30 DGEAMN CC[C@@H](CC#N)NCC(C)(C)C(=O)NCc1ccccc1Cl ZINC000583651864 435244607 /nfs/dbraw/zinc/24/46/07/435244607.db2.gz UYAMOFVETPTBHY-AWEZNQCLSA-N 0 1 321.852 3.264 50 30 DGEAMN N#CCc1ccc(NC2CCN(Cc3cccnc3)CC2)cc1 ZINC000097139335 332193192 /nfs/dbraw/zinc/19/31/92/332193192.db2.gz GRDPSSOXXYJQRM-UHFFFAOYSA-N 0 1 306.413 3.224 50 30 DGEAMN C(=Nc1nnc[nH]1)c1ccc(OCCOc2ccccc2)cc1 ZINC000004510617 518378719 /nfs/dbraw/zinc/37/87/19/518378719.db2.gz OCTWAKREODRTOE-LDADJPATSA-N 0 1 308.341 3.013 50 30 DGEAMN C=CCOc1ccccc1OCCCN1C[C@H](C)O[C@@H](C)C1 ZINC000020652647 519073093 /nfs/dbraw/zinc/07/30/93/519073093.db2.gz FGIOIGOZSVBXRB-HOTGVXAUSA-N 0 1 305.418 3.130 50 30 DGEAMN CC(C)Oc1ncc(C(=O)C(C#N)c2ccccn2)cc1Cl ZINC000093244561 519785898 /nfs/dbraw/zinc/78/58/98/519785898.db2.gz BSMADIFVIWXIEN-GFCCVEGCSA-N 0 1 315.760 3.407 50 30 DGEAMN CC[C@@H](C(=O)ONC(=N)c1ccc(OC)cc1)c1ccccc1 ZINC000004845282 521885254 /nfs/dbraw/zinc/88/52/54/521885254.db2.gz IXCOKPQXOSBIOP-MRXNPFEDSA-N 0 1 312.369 3.053 50 30 DGEAMN CC[C@H](Oc1ccccc1)C(=O)ONC(=N)c1ccc(C)cc1 ZINC000004685119 522890472 /nfs/dbraw/zinc/89/04/72/522890472.db2.gz IIGQIJNZWDDYTH-INIZCTEOSA-N 0 1 312.369 3.016 50 30 DGEAMN COc1ccc(C(=O)ONC(=N)Cc2ccc(Cl)cc2)cc1 ZINC000004535921 523768752 /nfs/dbraw/zinc/76/87/52/523768752.db2.gz QVAOYGKHWDLBJZ-UHFFFAOYSA-N 0 1 318.760 3.020 50 30 DGEAMN COc1cc(C=NNc2cccc(C)c2)cc([N+](=O)[O-])c1O ZINC000254489839 658110472 /nfs/dbraw/zinc/11/04/72/658110472.db2.gz INAPLNYGVANVAA-UHFFFAOYSA-N 0 1 301.302 3.063 50 30 DGEAMN Cc1cnccc1CN(C)Cc1ccc(C#CC(C)(C)O)cc1 ZINC001506404758 1186223283 /nfs/dbraw/zinc/22/32/83/1186223283.db2.gz IRZWPIPNMQFTIT-UHFFFAOYSA-N 0 1 308.425 3.144 50 30 DGEAMN OCC#Cc1csc(CN2CCCC[C@@H]2c2ccccn2)c1 ZINC000828644683 1091838589 /nfs/dbraw/zinc/83/85/89/1091838589.db2.gz ZKGRYDZNQICLKT-GOSISDBHSA-N 0 1 312.438 3.214 50 30 DGEAMN C[C@@H](NCc1ccc(C#N)cc1F)c1ccc([S@@](C)=O)cc1 ZINC000095421992 185360743 /nfs/dbraw/zinc/36/07/43/185360743.db2.gz OQTVSXZPNANJPU-IPQOISQHSA-N 0 1 316.401 3.286 50 30 DGEAMN CCCN(CC#Cc1ccccc1)Cc1cc(C#CCO)cs1 ZINC000063848948 432007461 /nfs/dbraw/zinc/00/74/61/432007461.db2.gz XXELICFISCDYIY-UHFFFAOYSA-N 0 1 323.461 3.356 50 30 DGEAMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2)cc1 ZINC000001301850 180854102 /nfs/dbraw/zinc/85/41/02/180854102.db2.gz OXDQTRZKPCFQRQ-GZTJUZNOSA-N 0 1 310.382 3.498 50 30 DGEAMN Oc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1O ZINC000005995982 181304278 /nfs/dbraw/zinc/30/42/78/181304278.db2.gz JXNGUKOQXYTAHV-CXUHLZMHSA-N 0 1 318.402 3.282 50 30 DGEAMN C=CCn1c(=S)[nH]nc1Cc1nc2ccc(Cl)cc2[nH]1 ZINC000006498674 181346908 /nfs/dbraw/zinc/34/69/08/181346908.db2.gz DGIYKLTZTCMAQI-UHFFFAOYSA-N 0 1 305.794 3.247 50 30 DGEAMN COc1ccc(OCC#CCN2CCc3ccccc3C2)cc1 ZINC000020272749 182202286 /nfs/dbraw/zinc/20/22/86/182202286.db2.gz YZESVIHIAXJFLN-UHFFFAOYSA-N 0 1 307.393 3.136 50 30 DGEAMN N#Cc1ccccc1CN1CCC[C@H](C(=O)Nc2ccccc2)C1 ZINC000058169678 184084052 /nfs/dbraw/zinc/08/40/52/184084052.db2.gz XWFIDFSQQVHNPY-SFHVURJKSA-N 0 1 319.408 3.409 50 30 DGEAMN C=C(C)Cn1c(=O)c2cc(Br)ccc2[nH]c1=S ZINC000005817045 257265782 /nfs/dbraw/zinc/26/57/82/257265782.db2.gz GUKWMILUKXTRIG-UHFFFAOYSA-N 0 1 311.204 3.398 50 30 DGEAMN N#CCc1ccc(NC(=O)CN2CC[C@@H]3CCCC[C@H]3C2)cc1 ZINC000247702095 401061135 /nfs/dbraw/zinc/06/11/35/401061135.db2.gz AOUINLGHNFSYKA-IRXDYDNUSA-N 0 1 311.429 3.203 50 30 DGEAMN N#CCC(=O)Nc1ccc2nc(Cc3ccccc3F)[nH]c2c1 ZINC000153662950 227089542 /nfs/dbraw/zinc/08/95/42/227089542.db2.gz MHDPQEYLLNRWHQ-UHFFFAOYSA-N 0 1 308.316 3.145 50 30 DGEAMN N#Cc1cccc(NC(=O)c2cc(Br)ccc2O)c1 ZINC000003159163 431284136 /nfs/dbraw/zinc/28/41/36/431284136.db2.gz JUUZYMRCWYIJCO-UHFFFAOYSA-N 0 1 317.142 3.279 50 30 DGEAMN O=C(/C=C/c1ccc2c(c1)OCCO2)c1cc(F)ccc1O ZINC000004247138 431297937 /nfs/dbraw/zinc/29/79/37/431297937.db2.gz OHWZIIALEMARKC-DAFODLJHSA-N 0 1 300.285 3.199 50 30 DGEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N[C@@H]2c2ccc(C)cc2)cc1 ZINC000009110449 431419621 /nfs/dbraw/zinc/41/96/21/431419621.db2.gz NSHFFCBYMFOOKD-MRXNPFEDSA-N 0 1 307.349 3.169 50 30 DGEAMN N#Cc1ccc(N2CCC(c3ncc(C(F)(F)F)[nH]3)CC2)nc1 ZINC000076064007 431520638 /nfs/dbraw/zinc/52/06/38/431520638.db2.gz UQGBDYHHYSEGMV-UHFFFAOYSA-N 0 1 321.306 3.079 50 30 DGEAMN CC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@@H]1c1ccccn1 ZINC000015108034 431604607 /nfs/dbraw/zinc/60/46/07/431604607.db2.gz LWSZYFSVZXFOQQ-QGZVFWFLSA-N 0 1 304.353 3.287 50 30 DGEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N[C@@H]2c2cccc(F)c2)cc1 ZINC000017014271 431614689 /nfs/dbraw/zinc/61/46/89/431614689.db2.gz SUELXNMOIYAIAF-OAHLLOKOSA-N 0 1 311.312 3.000 50 30 DGEAMN CC(C)Cc1nc(C#N)c(NC[C@@H](c2ccco2)N(C)C)o1 ZINC000027664465 431693495 /nfs/dbraw/zinc/69/34/95/431693495.db2.gz HHIIDELHROYNGI-ZDUSSCGKSA-N 0 1 302.378 3.053 50 30 DGEAMN OC(C#C[C@@H]1CC2CCN1CC2)(c1ccccc1)c1ccccc1 ZINC000033882959 431816659 /nfs/dbraw/zinc/81/66/59/431816659.db2.gz OJEGFDOUTKDUCF-OAQYLSRUSA-N 0 1 317.432 3.410 50 30 DGEAMN COc1ccccc1/C=C/C(=O)c1cc(NC(C)=O)ccc1O ZINC000032502241 431782299 /nfs/dbraw/zinc/78/22/99/431782299.db2.gz YECSMTBOWXTLFJ-VQHVLOKHSA-N 0 1 311.337 3.255 50 30 biogenic DGEAMN N#CC(C(=O)NCc1ccccc1)c1nc2ccccc2s1 ZINC000089835027 431882131 /nfs/dbraw/zinc/88/21/31/431882131.db2.gz RCVBTEHQRLWOJG-ZDUSSCGKSA-N 0 1 307.378 3.220 50 30 DGEAMN N#CC(C(=O)CCC(=O)c1cccs1)c1ccc(F)cn1 ZINC000096446486 431950724 /nfs/dbraw/zinc/95/07/24/431950724.db2.gz SOWZHCQFCIMKOR-NSHDSACASA-N 0 1 302.330 3.122 50 30 DGEAMN O=C(Cc1ccc2c(c1)CCC2)Nc1nc(-c2ccccn2)n[nH]1 ZINC000053524927 431964043 /nfs/dbraw/zinc/96/40/43/431964043.db2.gz LOVRGNUPQPJRGB-UHFFFAOYSA-N 0 1 319.368 3.186 50 30 DGEAMN C=CC[N@@H+](CC#Cc1ccccc1)Cc1ccccc1C(=O)[O-] ZINC000055402130 431981378 /nfs/dbraw/zinc/98/13/78/431981378.db2.gz ALXWKRABCSVEOB-UHFFFAOYSA-N 0 1 305.377 3.425 50 30 DGEAMN C[C@@H](c1ccc2ccccc2c1)N(CC(=O)NCCC#N)C1CC1 ZINC000058201645 431995369 /nfs/dbraw/zinc/99/53/69/431995369.db2.gz DTADWQIZDNUIAI-HNNXBMFYSA-N 0 1 321.424 3.395 50 30 DGEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N[C@H]1c1ccccc1 ZINC000102598767 431995695 /nfs/dbraw/zinc/99/56/95/431995695.db2.gz DKSKWYQMPBCSOJ-MRPLLJTBSA-N 0 1 313.740 3.049 50 30 DGEAMN Cc1nsc(C)c1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000252614960 432385024 /nfs/dbraw/zinc/38/50/24/432385024.db2.gz JOEQWTHIMRDGRK-UHFFFAOYSA-N 0 1 321.318 3.022 50 30 DGEAMN CCCCn1cc(C(=O)C(C#N)c2nc3ccccc3[nH]2)c(C)n1 ZINC000187468342 432665750 /nfs/dbraw/zinc/66/57/50/432665750.db2.gz DWJPTTYKQDHTCR-CYBMUJFWSA-N 0 1 321.384 3.358 50 30 DGEAMN C=CCn1cc(CN(C)Cc2cc(C(C)(C)C)[nH]n2)c(C)n1 ZINC000055413218 519276002 /nfs/dbraw/zinc/27/60/02/519276002.db2.gz ZHZMYSDSTIVGME-UHFFFAOYSA-N 0 1 301.438 3.030 50 30 DGEAMN Cc1ccc2nc([C@@H]3CCCN3c3ccc(C#N)cn3)[nH]c2c1 ZINC000408513153 534508484 /nfs/dbraw/zinc/50/84/84/534508484.db2.gz KDISHHUJAVCUIA-INIZCTEOSA-N 0 1 303.369 3.480 50 30 DGEAMN Cc1ccc2[nH]cc(C(=O)N(CCC#N)CC3CC3)c(=O)c2c1 ZINC000170594491 534509949 /nfs/dbraw/zinc/50/99/49/534509949.db2.gz YAFBKFNUUXGTBH-UHFFFAOYSA-N 0 1 309.369 3.015 50 30 DGEAMN COc1cc(O)c(C(=O)/C=C/c2ccc(F)cc2)c(OC)c1 ZINC000004100771 181073345 /nfs/dbraw/zinc/07/33/45/181073345.db2.gz WZCYSJXPWSPCHO-VMPITWQZSA-N 0 1 302.301 3.445 50 30 DGEAMN C=CCC1(CC=C)CCCN1C(=O)c1[nH]c(=O)nc2ccccc21 ZINC000067790732 432041258 /nfs/dbraw/zinc/04/12/58/432041258.db2.gz QNPSTOIXFZVPST-UHFFFAOYSA-N 0 1 323.396 3.462 50 30 DGEAMN COC(=O)C([C@H](c1c[nH]c2ccccc21)c1ccccc1)[N+](=O)[O-] ZINC000004839293 181160728 /nfs/dbraw/zinc/16/07/28/181160728.db2.gz GCGXBTKYDQGCMJ-DLBZAZTESA-N 0 1 324.336 3.118 50 30 DGEAMN O=[N+]([O-])c1ccc(Oc2ccc(/C=N/O)cc2)c([N+](=O)[O-])c1 ZINC000004833156 181158851 /nfs/dbraw/zinc/15/88/51/181158851.db2.gz PXVZCMNGFFIFGT-RIYZIHGNSA-N 0 1 303.230 3.103 50 30 DGEAMN COc1cc(CN=Nc2ccccn2)cc(Br)c1O ZINC000004982602 181183782 /nfs/dbraw/zinc/18/37/82/181183782.db2.gz NFKUEEHXLMBXFL-LZYBPNLTSA-N 0 1 322.162 3.004 50 30 DGEAMN COc1ccc(-c2nc(-c3cccs3)[nH]c(=O)c2C#N)cc1 ZINC000040542903 183099211 /nfs/dbraw/zinc/09/92/11/183099211.db2.gz JWJLFVUHZOGJTJ-UHFFFAOYSA-N 0 1 309.350 3.046 50 30 DGEAMN COc1ccccc1[C@@H](C)N[C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000057679377 184046196 /nfs/dbraw/zinc/04/61/96/184046196.db2.gz DTWJPDQTCYPAQU-ZIAGYGMSSA-N 0 1 323.396 3.245 50 30 DGEAMN Cn1c(-c2ccccc2)nnc1C(C#N)C(=O)[C@@H]1CC=CCC1 ZINC000058304547 184102811 /nfs/dbraw/zinc/10/28/11/184102811.db2.gz FGUBFNCKQTXZGX-UKRRQHHQSA-N 0 1 306.369 3.015 50 30 DGEAMN COc1ccc(-c2n[nH]c(NC(=O)C=Cc3ccco3)n2)cc1 ZINC000096920863 400281836 /nfs/dbraw/zinc/28/18/36/400281836.db2.gz PEOQAMWEEFKWJJ-HJWRWDBZSA-N 0 1 310.313 3.375 50 30 DGEAMN CC(C)(C)OC(=O)c1ccc(CN2CCC(C=O)CC2)cc1 ZINC000147154623 400650731 /nfs/dbraw/zinc/65/07/31/400650731.db2.gz RYHXPJCANICSEF-UHFFFAOYSA-N 0 1 303.402 3.053 50 30 DGEAMN COc1ccccc1C=Nn1c(=S)[nH]nc1-c1ccco1 ZINC000001245008 431216662 /nfs/dbraw/zinc/21/66/62/431216662.db2.gz PVISCAOOUBWELI-OQLLNIDSSA-N 0 1 300.343 3.091 50 30 DGEAMN CC(=Nc1nc(C)cc(Cl)n1)C1C(=O)c2ccccc2C1=O ZINC000002562029 431258688 /nfs/dbraw/zinc/25/86/88/431258688.db2.gz XQDVAKDNGZMSEN-UHFFFAOYSA-N 0 1 313.744 3.204 50 30 DGEAMN COc1ccc(CC/N=C\c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000002895801 431275959 /nfs/dbraw/zinc/27/59/59/431275959.db2.gz LMBMXYXQVBPKHJ-PDGQHHTCSA-N 0 1 314.341 3.274 50 30 DGEAMN Clc1cc2c(cc1C=NN=c1[nH]c3ccccc3[nH]1)OCO2 ZINC000005642724 431311389 /nfs/dbraw/zinc/31/13/89/431311389.db2.gz FCILPBSLQXNLSD-REZTVBANSA-N 0 1 314.732 3.391 50 30 DGEAMN N#CCc1ccc(NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1 ZINC000007775950 431361952 /nfs/dbraw/zinc/36/19/52/431361952.db2.gz FTSWBFVIDBRZCS-UHFFFAOYSA-N 0 1 302.337 3.395 50 30 DGEAMN Cc1n[nH]c2c1[C@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000012311213 431501911 /nfs/dbraw/zinc/50/19/11/431501911.db2.gz GKEYTFDKZJPLCV-HNNXBMFYSA-N 0 1 308.385 3.314 50 30 DGEAMN COc1ccc(C(=O)/C=C\c2ccc(OC)c(OC)c2)c(O)c1 ZINC000017376895 431616677 /nfs/dbraw/zinc/61/66/77/431616677.db2.gz SKTAHPCCLORHHM-YWEYNIOJSA-N 0 1 314.337 3.314 50 30 DGEAMN C=CCN(Cc1ccccc1C)C(=O)[C@@H](N)Cc1ccccc1 ZINC000055182917 431977485 /nfs/dbraw/zinc/97/74/85/431977485.db2.gz WTVMDIQPZVKGNU-IBGZPJMESA-N 0 1 308.425 3.080 50 30 DGEAMN C=CCn1cc(CN(CCCO)Cc2ccc(C)s2)c(C)n1 ZINC000055244263 431977922 /nfs/dbraw/zinc/97/79/22/431977922.db2.gz AZIBNMIRQJCYIR-UHFFFAOYSA-N 0 1 319.474 3.132 50 30 DGEAMN N#C[C@H](C(=O)c1ccn(-c2ccccc2Cl)n1)c1ccccn1 ZINC000051898261 431952728 /nfs/dbraw/zinc/95/27/28/431952728.db2.gz HRKPQPAOWAQONP-LBPRGKRZSA-N 0 1 322.755 3.411 50 30 DGEAMN N#CC(C(=O)c1ccn(-c2ccccc2Cl)n1)c1ccccn1 ZINC000051898261 431952730 /nfs/dbraw/zinc/95/27/30/431952730.db2.gz HRKPQPAOWAQONP-LBPRGKRZSA-N 0 1 322.755 3.411 50 30 DGEAMN O=C(Nc1nc(-c2ccccn2)n[nH]1)c1cc2c(s1)CCC2 ZINC000058404048 431996625 /nfs/dbraw/zinc/99/66/25/431996625.db2.gz NUAOBSYFCAYWSE-UHFFFAOYSA-N 0 1 311.370 3.053 50 30 DGEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@@H]2c2ccccc2)cc1 ZINC000102802314 431998926 /nfs/dbraw/zinc/99/89/26/431998926.db2.gz RVQWLRSCAVZACB-IBOXJLQUSA-N 0 1 307.349 3.047 50 30 DGEAMN COC(=O)c1ccc(CON=Cc2ccc(N(C)C)cc2)cc1 ZINC000254699183 432404513 /nfs/dbraw/zinc/40/45/13/432404513.db2.gz QFBNGFLRHVEBET-UHFFFAOYSA-N 0 1 312.369 3.090 50 30 DGEAMN COc1ccc(C(=O)/C=C\c2ccc3nccnc3c2)c(O)c1 ZINC000221912104 432669676 /nfs/dbraw/zinc/66/96/76/432669676.db2.gz BJKHFIGVPSKPOK-CLTKARDFSA-N 0 1 306.321 3.240 50 30 DGEAMN Cc1ccc2nc([C@H]3CCCN3c3ccc(C#N)cn3)[nH]c2c1 ZINC000408513154 434580985 /nfs/dbraw/zinc/58/09/85/434580985.db2.gz KDISHHUJAVCUIA-MRXNPFEDSA-N 0 1 303.369 3.480 50 30 DGEAMN CC[C@H](CC#N)NCC(C)(C)C(=O)NCc1ccccc1Cl ZINC000583651865 435243371 /nfs/dbraw/zinc/24/33/71/435243371.db2.gz UYAMOFVETPTBHY-CQSZACIVSA-N 0 1 321.852 3.264 50 30 DGEAMN C=CCc1ccc(OCCCN2C[C@@H](C)O[C@@H](C)C2)c(OC)c1 ZINC000016247833 519136613 /nfs/dbraw/zinc/13/66/13/519136613.db2.gz HSLHUZWYQFMWTG-IYBDPMFKSA-N 0 1 319.445 3.302 50 30 DGEAMN C=CCn1cc(C[N@@H+]2CCC[C@](CC=C(C)C)(C(=O)[O-])C2)cn1 ZINC000091997159 519276943 /nfs/dbraw/zinc/27/69/43/519276943.db2.gz ZLLKRHLLEAXGLM-GOSISDBHSA-N 0 1 317.433 3.092 50 30 DGEAMN CC[C@H](C(=O)ONC(=N)c1ccc(OC)cc1)c1ccccc1 ZINC000004845281 523811405 /nfs/dbraw/zinc/81/14/05/523811405.db2.gz IXCOKPQXOSBIOP-INIZCTEOSA-N 0 1 312.369 3.053 50 30 DGEAMN N#CCCCOc1cccc(CN[C@@H]2c3ccccc3C[C@@H]2O)c1 ZINC000085333444 526446282 /nfs/dbraw/zinc/44/62/82/526446282.db2.gz QOQQLLXWHGYBPF-VQTJNVASSA-N 0 1 322.408 3.117 50 30 DGEAMN Cc1nc(/C=C/C(=O)c2ccc3c(c2)CCO3)c2ccccn12 ZINC000032922429 526627809 /nfs/dbraw/zinc/62/78/09/526627809.db2.gz BVZGXXTZWVJOPT-VOTSOKGWSA-N 0 1 304.349 3.474 50 30 DGEAMN COc1cc(C=NNc2ccc(C)cc2C)cc([N+](=O)[O-])c1O ZINC000254819529 657072455 /nfs/dbraw/zinc/07/24/55/657072455.db2.gz YRBFZJSFHMMBJH-UHFFFAOYSA-N 0 1 315.329 3.372 50 30 DGEAMN CC(C)Cc1nc(NC(=O)Cn2ccc3ccc(F)cc32)n[nH]1 ZINC000095472187 185372560 /nfs/dbraw/zinc/37/25/60/185372560.db2.gz VIGWKHUKTQMYBO-UHFFFAOYSA-N 0 1 315.352 3.385 50 30 DGEAMN CC(C)Cc1n[nH]c(NC(=O)Cn2ccc3ccc(F)cc32)n1 ZINC000095472187 185372561 /nfs/dbraw/zinc/37/25/61/185372561.db2.gz VIGWKHUKTQMYBO-UHFFFAOYSA-N 0 1 315.352 3.385 50 30 DGEAMN COc1ccc(NC2=C(OC)C(=O)c3ccccc3C2=O)cc1 ZINC000000533288 180816059 /nfs/dbraw/zinc/81/60/59/180816059.db2.gz NOHHIFIARCVQIO-UHFFFAOYSA-N 0 1 309.321 3.044 50 30 DGEAMN N#Cc1c2sc3ccccc3n2c(=O)cc1CN1CCCCC1 ZINC000003300908 181002187 /nfs/dbraw/zinc/00/21/87/181002187.db2.gz JOIKLAQABVHLAJ-UHFFFAOYSA-N 0 1 323.421 3.372 50 30 DGEAMN Cc1ccc(C=NN=c2[nH]n3cnnc3c3ccccc32)cc1 ZINC000017124354 182076364 /nfs/dbraw/zinc/07/63/64/182076364.db2.gz ASHYORSIXNQQQC-VCHYOVAHSA-N 0 1 302.341 3.032 50 30 DGEAMN COc1ccccc1NC=C1C(C)=NN(c2ccccc2)C1=O ZINC000018251569 182100801 /nfs/dbraw/zinc/10/08/01/182100801.db2.gz JMBLLVQEBSRMMP-UZUMKDMXSA-N 0 1 307.353 3.436 50 30 DGEAMN COc1ccccc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000018251569 182100802 /nfs/dbraw/zinc/10/08/02/182100802.db2.gz JMBLLVQEBSRMMP-UZUMKDMXSA-N 0 1 307.353 3.436 50 30 DGEAMN C=CCSCC(=O)Nc1ccccc1-c1nnc(C(C)C)[nH]1 ZINC000058247664 184094749 /nfs/dbraw/zinc/09/47/49/184094749.db2.gz HJPFXNKPYVVEDY-UHFFFAOYSA-N 0 1 316.430 3.453 50 30 DGEAMN Cn1c(-c2ccccc2)nnc1C(C#N)C(=O)[C@@H]1CC=CCC1 ZINC000058304546 184103061 /nfs/dbraw/zinc/10/30/61/184103061.db2.gz FGUBFNCKQTXZGX-HIFRSBDPSA-N 0 1 306.369 3.015 50 30 DGEAMN N#Cc1nc(-c2ccccc2F)oc1NCCN1CCCCC1 ZINC000334162087 257262612 /nfs/dbraw/zinc/26/26/12/257262612.db2.gz JFJNZEVOTNHKJL-UHFFFAOYSA-N 0 1 314.364 3.250 50 30 DGEAMN C[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccccc1Cl ZINC000018219417 287191955 /nfs/dbraw/zinc/19/19/55/287191955.db2.gz UXSFKLIWUUANID-BJOHPYRUSA-N 0 1 314.776 3.200 50 30 DGEAMN C/C(=N\O)c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1C ZINC000000136453 431131922 /nfs/dbraw/zinc/13/19/22/431131922.db2.gz IHMRYASUXYEHBP-NGYBGAFCSA-N 0 1 318.686 3.446 50 30 DGEAMN CCOc1ccccc1C=Nn1c(=S)[nH]nc1-c1ccco1 ZINC000001240027 431216803 /nfs/dbraw/zinc/21/68/03/431216803.db2.gz UNLBJKWUWUHLPC-MHWRWJLKSA-N 0 1 314.370 3.482 50 30 DGEAMN Fc1cccc(Cl)c1C=Nn1c(=S)[nH]nc1C(F)F ZINC000002789644 431269620 /nfs/dbraw/zinc/26/96/20/431269620.db2.gz ILYYTVUGBNXYSH-SYZQJQIISA-N 0 1 306.700 3.179 50 30 DGEAMN Cc1ccccc1CN(C)[C@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000007420817 431347929 /nfs/dbraw/zinc/34/79/29/431347929.db2.gz ZWZRIFSCDWRHTH-OAHLLOKOSA-N 0 1 307.397 3.326 50 30 DGEAMN COc1cc([N+](=O)[O-])cc(/C=N/c2c(C)cccc2O)c1O ZINC000008556592 431403000 /nfs/dbraw/zinc/40/30/00/431403000.db2.gz JXJIQNRTDUJVDK-LZYBPNLTSA-N 0 1 302.286 3.074 50 30 DGEAMN CCc1ccc(S(=O)(=O)[N-]C(=S)Nc2ccccc2)cc1 ZINC000013545193 431556990 /nfs/dbraw/zinc/55/69/90/431556990.db2.gz HQEGBBLRQUEPOS-UHFFFAOYSA-N 0 1 320.439 3.336 50 30 DGEAMN COc1cc(C=NNc2cccc(Cl)n2)cc(OC)c1OC ZINC000013943662 431572512 /nfs/dbraw/zinc/57/25/12/431572512.db2.gz UTRYJHSDWMVXKK-RQZCQDPDSA-N 0 1 321.764 3.207 50 30 DGEAMN Cc1csc(C(C#N)C(=O)C=Cc2ccc(Cl)nc2)n1 ZINC000098053212 431977226 /nfs/dbraw/zinc/97/72/26/431977226.db2.gz LKNHHAFPHHVBGO-MORRKMRCSA-N 0 1 303.774 3.390 50 30 DGEAMN N#Cc1ccc(CSc2nc(-c3ccccn3)n[nH]2)c(F)c1 ZINC000096409161 431945902 /nfs/dbraw/zinc/94/59/02/431945902.db2.gz HEQKQZWBICGJIM-UHFFFAOYSA-N 0 1 311.345 3.170 50 30 DGEAMN N#Cc1cccnc1NC1CCN(Cc2ccc(F)cc2)CC1 ZINC000052467210 431956710 /nfs/dbraw/zinc/95/67/10/431956710.db2.gz RAGBPOAASDCWON-UHFFFAOYSA-N 0 1 310.376 3.169 50 30 DGEAMN C=CCOc1ccc(C[N@@H+]2CCCC[C@H]2C(=O)[O-])cc1Cl ZINC000263417543 432543338 /nfs/dbraw/zinc/54/33/38/432543338.db2.gz NUALCSZDKJOIHL-AWEZNQCLSA-N 0 1 309.793 3.344 50 30 DGEAMN N#Cc1ccc2ncc(CN3CCC=C(c4ccccc4)C3)n2c1 ZINC000375323229 433426761 /nfs/dbraw/zinc/42/67/61/433426761.db2.gz ZAURNYLRMRSLCQ-UHFFFAOYSA-N 0 1 314.392 3.495 50 30 DGEAMN COc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)c(O)c1 ZINC000004252619 337385037 /nfs/dbraw/zinc/38/50/37/337385037.db2.gz ZPBDKGAFNCLNTD-JXMROGBWSA-N 0 1 314.337 3.314 50 30 DGEAMN C=CCN(Cc1ccccc1)C(=O)c1c[nH]c2ccccc2c1=O ZINC000058267363 518785481 /nfs/dbraw/zinc/78/54/81/518785481.db2.gz XOWCXCGYLNGRHD-UHFFFAOYSA-N 0 1 318.376 3.357 50 30 DGEAMN COc1cc(C=Nc2nnc[nH]2)ccc1OCc1ccccc1 ZINC000006490566 522002373 /nfs/dbraw/zinc/00/23/73/522002373.db2.gz XGHAMLOMRRPSEZ-VCHYOVAHSA-N 0 1 308.341 3.143 50 30 DGEAMN Cc1ccc(CN(CC(=O)N[C@](C)(C#N)C2CC2)C(C)C)s1 ZINC000058147681 524403547 /nfs/dbraw/zinc/40/35/47/524403547.db2.gz JLLIDUKNOBGNGS-QGZVFWFLSA-N 0 1 319.474 3.075 50 30 DGEAMN Cc1csc(C(C#N)C(=O)C=Cc2ccc(Cl)nc2)n1 ZINC000089492517 659692119 /nfs/dbraw/zinc/69/21/19/659692119.db2.gz LKNHHAFPHHVBGO-JRBALWBOSA-N 0 1 303.774 3.390 50 30 DGEAMN C=CCc1cc(C[N@H+]2CCC[C@@H]2C(=O)[O-])ccc1OC(C)C ZINC000820505662 1091625694 /nfs/dbraw/zinc/62/56/94/1091625694.db2.gz QEYGKOYEWWNING-MRXNPFEDSA-N 0 1 303.402 3.251 50 30 DGEAMN Oc1c(Br)cc(Br)cc1/C=N\C1CC1 ZINC000105497055 432018713 /nfs/dbraw/zinc/01/87/13/432018713.db2.gz IOVFQGGCRIAERU-ACAGNQJTSA-N 0 1 318.996 3.499 50 30 DGEAMN COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(O)c1 ZINC000004029960 181064165 /nfs/dbraw/zinc/06/41/65/181064165.db2.gz SKTAHPCCLORHHM-XBXARRHUSA-N 0 1 314.337 3.314 50 30 biogenic DGEAMN C=CCC1S/C(=N/N=C/c2ccc(C(C)(C)C)cc2)NC1=O ZINC000006825125 181395758 /nfs/dbraw/zinc/39/57/58/181395758.db2.gz AJEFXFVPHQADEM-BGARDKSCSA-N 0 1 315.442 3.482 50 30 DGEAMN N#Cc1cccc(NC(=O)c2[nH]nc3c2CCc2ccccc2-3)c1 ZINC000009728294 181638265 /nfs/dbraw/zinc/63/82/65/181638265.db2.gz DSVLHTDXYJESCX-UHFFFAOYSA-N 0 1 314.348 3.299 50 30 DGEAMN COc1ccc(-c2nc(-c3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000015986945 182028139 /nfs/dbraw/zinc/02/81/39/182028139.db2.gz GJOQBJRUWFZOHT-UHFFFAOYSA-N 0 1 303.321 3.396 50 30 aggregator DGEAMN C[C@H](C#N)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022795898 182334670 /nfs/dbraw/zinc/33/46/70/182334670.db2.gz JWLACSPNZBHEMG-QGZVFWFLSA-N 0 1 305.425 3.306 50 30 DGEAMN N#Cc1ccc(Sc2nc(-c3ccccc3)n[nH]2)c([N+](=O)[O-])c1 ZINC000025044375 182399568 /nfs/dbraw/zinc/39/95/68/182399568.db2.gz ROPMQEQKXJUUCN-UHFFFAOYSA-N 0 1 323.337 3.403 50 30 DGEAMN Cc1cccc2nc(CCC(=O)O[C@@H]3CCCC[C@@H]3C#N)[nH]c21 ZINC000170654730 400768333 /nfs/dbraw/zinc/76/83/33/400768333.db2.gz GYGFOSXHYGOGGE-UKRRQHHQSA-N 0 1 311.385 3.430 50 30 DGEAMN COc1ccccc1C=Nn1c(=S)[nH]nc1-c1ccccc1 ZINC000001240469 431217355 /nfs/dbraw/zinc/21/73/55/431217355.db2.gz KOCCIGOOMYPEDU-GZTJUZNOSA-N 0 1 310.382 3.498 50 30 DGEAMN CCCCNC(=O)C(C#N)c1nc2cc(Cl)ccc2s1 ZINC000119408666 431689246 /nfs/dbraw/zinc/68/92/46/431689246.db2.gz LCDXZQMWEGIBJN-JTQLQIEISA-N 0 1 307.806 3.473 50 30 DGEAMN C#CC[C@H](NCc1cc(OC)c2c(c1)OCCO2)c1ccccc1 ZINC000089426681 431865440 /nfs/dbraw/zinc/86/54/40/431865440.db2.gz LISFMIXEAXWQAL-KRWDZBQOSA-N 0 1 323.392 3.321 50 30 DGEAMN C#CC[C@@H](NCc1cc(OC)c2c(c1)OCCO2)c1ccccc1 ZINC000089426684 431865575 /nfs/dbraw/zinc/86/55/75/431865575.db2.gz LISFMIXEAXWQAL-QGZVFWFLSA-N 0 1 323.392 3.321 50 30 DGEAMN CN(CCCc1ccccc1)CC(=O)Nc1cccc(C#N)c1 ZINC000048365214 431924614 /nfs/dbraw/zinc/92/46/14/431924614.db2.gz YNTMMXBDSDGLOX-UHFFFAOYSA-N 0 1 307.397 3.061 50 30 DGEAMN C=CC[C@]1(C(=O)[O-])CCC[N@@H+](Cc2cncn2C2CCCC2)C1 ZINC000091616739 431905467 /nfs/dbraw/zinc/90/54/67/431905467.db2.gz RUGNLBPWTWYOQA-SFHVURJKSA-N 0 1 317.433 3.241 50 30 DGEAMN C=CCn1cc(CN(CCOC)Cc2ccc(C)cc2)c(C)n1 ZINC000055037133 431975432 /nfs/dbraw/zinc/97/54/32/431975432.db2.gz WMCZORLMWNGAJT-UHFFFAOYSA-N 0 1 313.445 3.335 50 30 DGEAMN C=CCc1ccccc1OCCN(C)Cc1ccc(CO)o1 ZINC000055344191 431980211 /nfs/dbraw/zinc/98/02/11/431980211.db2.gz LHJKISBKDYARHG-UHFFFAOYSA-N 0 1 301.386 3.011 50 30 DGEAMN Cc1csc(C(C#N)C(=O)c2ccccc2-c2nc(C)no2)n1 ZINC000097055626 431958365 /nfs/dbraw/zinc/95/83/65/431958365.db2.gz DEKOGEAHVGCPQK-ZDUSSCGKSA-N 0 1 324.365 3.300 50 30 DGEAMN N#Cc1ccnc(N2CCC[C@H](c3ncc(C(F)(F)F)[nH]3)C2)c1 ZINC000252498207 432379573 /nfs/dbraw/zinc/37/95/73/432379573.db2.gz QWTUNCPRGPKITK-NSHDSACASA-N 0 1 321.306 3.079 50 30 DGEAMN CCN(CC)c1ccc(C=[NH+][N-]c2ccc(Cl)nn2)cc1 ZINC000252605132 432384508 /nfs/dbraw/zinc/38/45/08/432384508.db2.gz GGEUKRDLHLJGKX-UHFFFAOYSA-N 0 1 303.797 3.422 50 30 DGEAMN CC(C)Oc1ncc(C(=O)C(C#N)c2ccccn2)cc1Cl ZINC000093244560 519785815 /nfs/dbraw/zinc/78/58/15/519785815.db2.gz BSMADIFVIWXIEN-LBPRGKRZSA-N 0 1 315.760 3.407 50 30 DGEAMN Cc1cccc(C(=O)ONC(=N)Cc2ccc(Cl)cc2)c1 ZINC000004599731 524224642 /nfs/dbraw/zinc/22/46/42/524224642.db2.gz VCVQVUNSYLSEHV-UHFFFAOYSA-N 0 1 302.761 3.320 50 30 DGEAMN Cc1cc(N=NCc2ccccc2O)nc(-c2ccccc2O)n1 ZINC000004843942 525044631 /nfs/dbraw/zinc/04/46/31/525044631.db2.gz RAAATBIUJWVKDA-YBFXNURJSA-N 0 1 320.352 3.309 50 30 DGEAMN Cc1ccc(NC(=N)SCc2ccc(C(N)=O)cc2)cc1C ZINC000011166880 525966036 /nfs/dbraw/zinc/96/60/36/525966036.db2.gz KEDIWKHVBCIFLY-UHFFFAOYSA-N 0 1 313.426 3.282 50 30 DGEAMN CSc1n[nH]c(NC(=O)CSCc2ccc(C)cc2)n1 ZINC000058202035 526205278 /nfs/dbraw/zinc/20/52/78/526205278.db2.gz ROCJWCXJNYPNPF-UHFFFAOYSA-N 0 1 308.432 3.356 50 30 DGEAMN N#CC(=NNc1cccc(C(F)(F)F)c1)C(=N)N1CCCCC1 ZINC000000060287 526428069 /nfs/dbraw/zinc/42/80/69/526428069.db2.gz WXUFPDZAQYFJSU-LPMZWTLGSA-N 0 1 323.322 3.460 50 30 DGEAMN CC(=O)c1ccc(NC([O-])=[NH+]c2ccc3nccnc3c2)cc1 ZINC000000445159 527287162 /nfs/dbraw/zinc/28/71/62/527287162.db2.gz KXTFYQWAJKTQST-UHFFFAOYSA-N 0 1 306.325 3.490 50 30 DGEAMN C=CCc1cc(C[N@H+]2CCC[C@H]2C(=O)[O-])ccc1OC(C)C ZINC000820505660 1091625776 /nfs/dbraw/zinc/62/57/76/1091625776.db2.gz QEYGKOYEWWNING-INIZCTEOSA-N 0 1 303.402 3.251 50 30 DGEAMN N#Cc1cccc(CN2CCC[C@H](c3noc(C4CC4)n3)C2)c1 ZINC000072299853 191114578 /nfs/dbraw/zinc/11/45/78/191114578.db2.gz RKSMBNRLPNMIDT-INIZCTEOSA-N 0 1 308.385 3.198 50 30 DGEAMN COc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1O ZINC000004172038 181081807 /nfs/dbraw/zinc/08/18/07/181081807.db2.gz SQXJTVVJDOFFPJ-FBCYGCLPSA-N 0 1 311.263 3.261 50 30 DGEAMN Cc1nsc(C)c1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004656175 181132901 /nfs/dbraw/zinc/13/29/01/181132901.db2.gz JOEQWTHIMRDGRK-MLPAPPSSSA-N 0 1 321.318 3.022 50 30 DGEAMN CCOC(=O)c1[nH]cnc1N=C(Nc1ccccc1)SCC ZINC000004817750 181155935 /nfs/dbraw/zinc/15/59/35/181155935.db2.gz JUMDJFMCABZPTO-UHFFFAOYSA-N 0 1 318.402 3.439 50 30 DGEAMN CCc1nc(SCc2ccc(Cl)cc2)[nH]c(=O)c1C#N ZINC000005238882 181220443 /nfs/dbraw/zinc/22/04/43/181220443.db2.gz JTPUTDDJQPCMEM-UHFFFAOYSA-N 0 1 305.790 3.150 50 30 DGEAMN N#Cc1ccccc1NC(=O)c1cc(-c2ccc(F)cc2)n[nH]1 ZINC000057412748 184037548 /nfs/dbraw/zinc/03/75/48/184037548.db2.gz LXBFUSOWHRRVBC-UHFFFAOYSA-N 0 1 306.300 3.340 50 30 DGEAMN N#Cc1ccc(F)c(CN2CC[C@@H](CNc3ccccn3)C2)c1 ZINC000065463779 184349306 /nfs/dbraw/zinc/34/93/06/184349306.db2.gz FQJIOKGEPJVKFD-HNNXBMFYSA-N 0 1 310.376 3.026 50 30 DGEAMN N#Cc1c(F)cccc1NCc1n[nH]c(COc2ccccc2)n1 ZINC000302306977 230212261 /nfs/dbraw/zinc/21/22/61/230212261.db2.gz ZUVIDFLBBNCPOP-UHFFFAOYSA-N 0 1 323.331 3.007 50 30 DGEAMN FC(F)(F)c1n[nH]c(=S)n1N=Cc1ccc(Cl)cc1 ZINC000001102056 431212799 /nfs/dbraw/zinc/21/27/99/431212799.db2.gz CDCHVVURHZRQBL-PJQLUOCWSA-N 0 1 306.700 3.121 50 30 DGEAMN Cc1n[nH]c2c1[C@@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006995451 431327513 /nfs/dbraw/zinc/32/75/13/431327513.db2.gz PTZKYSSXHZXQEM-OAHLLOKOSA-N 0 1 308.385 3.314 50 30 DGEAMN Cc1ccccc1CN(C)[C@@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000007420815 431346205 /nfs/dbraw/zinc/34/62/05/431346205.db2.gz ZWZRIFSCDWRHTH-HNNXBMFYSA-N 0 1 307.397 3.326 50 30 DGEAMN Cc1n[nH]c2c1[C@@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000012311214 431501413 /nfs/dbraw/zinc/50/14/13/431501413.db2.gz GKEYTFDKZJPLCV-OAHLLOKOSA-N 0 1 308.385 3.314 50 30 DGEAMN Cc1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)c(Cl)c1 ZINC000025365670 431654088 /nfs/dbraw/zinc/65/40/88/431654088.db2.gz KSSYFCXMURLNFY-UHFFFAOYSA-N 0 1 306.774 3.321 50 30 DGEAMN N#Cc1nc(C2CC2)oc1N1CCN(CC2CCCCC2)CC1 ZINC000029248226 431716261 /nfs/dbraw/zinc/71/62/61/431716261.db2.gz LYQUQTOPSSTMCL-UHFFFAOYSA-N 0 1 314.433 3.126 50 30 DGEAMN Cc1cnc(N2CCCN(Cc3ccc(C#N)cc3)CC2)s1 ZINC000097108517 431960739 /nfs/dbraw/zinc/96/07/39/431960739.db2.gz QPSDMOSWFVTSCL-UHFFFAOYSA-N 0 1 312.442 3.036 50 30 DGEAMN COc1ccc([C@@H]2CC(=O)C3=CN[C@@H]4CCCC[C@@H]4N=C3C2)cc1 ZINC000102600010 431995430 /nfs/dbraw/zinc/99/54/30/431995430.db2.gz QYPRBYLRUZASNE-QGTPRVQTSA-N 0 1 324.424 3.381 50 30 DGEAMN FC(F)(F)c1n[nH]c(=S)n1N=Cc1ccc(Cl)cc1 ZINC000252426458 432375231 /nfs/dbraw/zinc/37/52/31/432375231.db2.gz CDCHVVURHZRQBL-UHFFFAOYSA-N 0 1 306.700 3.121 50 30 DGEAMN C=CCN(C(=O)CSc1nc(C(C)C)n[nH]1)c1ccccc1 ZINC000014109501 518733172 /nfs/dbraw/zinc/73/31/72/518733172.db2.gz IQEFRIOAQAHTSU-UHFFFAOYSA-N 0 1 316.430 3.239 50 30 DGEAMN C=CCN(C(=O)CSc1n[nH]c(C(C)C)n1)c1ccccc1 ZINC000014109501 518733178 /nfs/dbraw/zinc/73/31/78/518733178.db2.gz IQEFRIOAQAHTSU-UHFFFAOYSA-N 0 1 316.430 3.239 50 30 DGEAMN C=CCn1cc(CNCc2c[nH]nc2-c2cccs2)c(C)n1 ZINC000055393544 519280009 /nfs/dbraw/zinc/28/00/09/519280009.db2.gz KPUVTYIJJCPEKM-UHFFFAOYSA-N 0 1 313.430 3.119 50 30 DGEAMN C=CCn1cc(CN[C@@H](Cn2cccn2)c2ccccc2)c(C)n1 ZINC000055385026 519282662 /nfs/dbraw/zinc/28/26/62/519282662.db2.gz YMIBZTUGUAHFQM-IBGZPJMESA-N 0 1 321.428 3.105 50 30 DGEAMN CCCN(CC#Cc1ccccc1)C(=O)c1cc(C(C)C)[nH]n1 ZINC000055344684 521524012 /nfs/dbraw/zinc/52/40/12/521524012.db2.gz HWYOZPCEAZIVHJ-UHFFFAOYSA-N 0 1 309.413 3.437 50 30 DGEAMN Cc1cc(C(C#N)C(=O)c2csc(-c3ccco3)n2)nc(C)n1 ZINC000041560634 525445024 /nfs/dbraw/zinc/44/50/24/525445024.db2.gz BTKNEVNBUJNXDL-LLVKDONJSA-N 0 1 324.365 3.300 50 30 DGEAMN N#Cc1ccc(CN2CCC[C@H](c3noc(C4CC4)n3)C2)cc1 ZINC000072299941 191114199 /nfs/dbraw/zinc/11/41/99/191114199.db2.gz GOCKREMBXUNZBC-INIZCTEOSA-N 0 1 308.385 3.198 50 30 DGEAMN COc1cccc(/C=C/C(=O)c2ccc(O)cc2O)c1OC ZINC000004252556 181088608 /nfs/dbraw/zinc/08/86/08/181088608.db2.gz JUCNRAJYHMZLOT-RMKNXTFCSA-N 0 1 300.310 3.011 50 30 DGEAMN COc1ccc(Br)cc1C=NNc1ccccn1 ZINC000004981751 181183493 /nfs/dbraw/zinc/18/34/93/181183493.db2.gz JTRCPGGTTFBNGQ-CXUHLZMHSA-N 0 1 306.163 3.299 50 30 DGEAMN COc1cccc(-c2n[nH]c(=S)n2N=Cc2ccccc2)c1 ZINC000005911409 181295647 /nfs/dbraw/zinc/29/56/47/181295647.db2.gz FORRJNBPDIAXII-GZTJUZNOSA-N 0 1 310.382 3.498 50 30 DGEAMN Cn1c(-c2ccccc2)nnc1C(C#N)C(=O)[C@H]1CC=CCC1 ZINC000058304545 184102747 /nfs/dbraw/zinc/10/27/47/184102747.db2.gz FGUBFNCKQTXZGX-DZGCQCFKSA-N 0 1 306.369 3.015 50 30 DGEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N[C@@H]2c2ccc(F)cc2)cc1 ZINC000005687212 431312388 /nfs/dbraw/zinc/31/23/88/431312388.db2.gz VSYPMYILOAYJDY-OAHLLOKOSA-N 0 1 311.312 3.000 50 30 DGEAMN N#CCc1ccc(NC(=O)CN2CC[C@H]3CCCC[C@@H]3C2)cc1 ZINC000007919901 431371140 /nfs/dbraw/zinc/37/11/40/431371140.db2.gz AOUINLGHNFSYKA-IAGOWNOFSA-N 0 1 311.429 3.203 50 30 DGEAMN Clc1ccc(-c2ccc(CN=Nc3nn[nH]n3)o2)cc1Cl ZINC000006862962 431322227 /nfs/dbraw/zinc/32/22/27/431322227.db2.gz ATJPGHHPMMNTQP-GIDUJCDVSA-N 0 1 323.143 3.213 50 30 DGEAMN N#C[C@H](C(=O)c1oc2ccccc2c(=O)c1Cl)c1ccccn1 ZINC000012559980 431516440 /nfs/dbraw/zinc/51/64/40/431516440.db2.gz JSIFENKJMKKAJU-NSHDSACASA-N 0 1 324.723 3.331 50 30 DGEAMN N#CC(C(=O)c1oc2ccccc2c(=O)c1Cl)c1ccccn1 ZINC000012559980 431516445 /nfs/dbraw/zinc/51/64/45/431516445.db2.gz JSIFENKJMKKAJU-NSHDSACASA-N 0 1 324.723 3.331 50 30 DGEAMN CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(Cl)cc1Cl ZINC000013127784 431546027 /nfs/dbraw/zinc/54/60/27/431546027.db2.gz RXIMEUOKWLCFEK-CYBMUJFWSA-N 0 1 323.183 3.463 50 30 DGEAMN O=C(Nc1ncc(C(F)(F)F)[nH]1)c1cc(-c2ccccc2)[nH]n1 ZINC000079112660 431715701 /nfs/dbraw/zinc/71/57/01/431715701.db2.gz TWGAWQJEIFIWSR-UHFFFAOYSA-N 0 1 321.262 3.455 50 30 DGEAMN CC(C)(C)OC(=O)NC1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000047539670 431912035 /nfs/dbraw/zinc/91/20/35/431912035.db2.gz RKPTZUCMGFGTAC-UHFFFAOYSA-N 0 1 315.417 3.047 50 30 DGEAMN CC(C)N(CC(=O)N(C)C(C)(C)C#N)Cc1cccc(Cl)c1 ZINC000047958984 431917611 /nfs/dbraw/zinc/91/76/11/431917611.db2.gz LWXHOCJFSJTNDE-UHFFFAOYSA-N 0 1 321.852 3.311 50 30 DGEAMN N#CC(C(=O)NCc1ccco1)c1nc(-c2ccccc2)cs1 ZINC000089851276 431882377 /nfs/dbraw/zinc/88/23/77/431882377.db2.gz BKKLDJZNPGEFSI-CQSZACIVSA-N 0 1 323.377 3.327 50 30 DGEAMN C=CCn1cc(CN2CCC[C@@H]2c2c(C)noc2C)c(C)n1 ZINC000055242414 431978333 /nfs/dbraw/zinc/97/83/33/431978333.db2.gz AELBTAPUUFHNNP-MRXNPFEDSA-N 0 1 300.406 3.319 50 30 DGEAMN Cc1cc(C)n(-c2ccc(CNCc3cccc(C#N)c3)cn2)n1 ZINC000048743477 431931668 /nfs/dbraw/zinc/93/16/68/431931668.db2.gz WLUJGASIOJUSQJ-UHFFFAOYSA-N 0 1 317.396 3.046 50 30 DGEAMN N#C[C@@H](C(=O)c1ccn(-c2ccccc2Cl)n1)c1ccccn1 ZINC000051898262 431952744 /nfs/dbraw/zinc/95/27/44/431952744.db2.gz HRKPQPAOWAQONP-GFCCVEGCSA-N 0 1 322.755 3.411 50 30 DGEAMN N#CC(C(=O)c1ccn(-c2ccccc2Cl)n1)c1ccccn1 ZINC000051898262 431952746 /nfs/dbraw/zinc/95/27/46/431952746.db2.gz HRKPQPAOWAQONP-GFCCVEGCSA-N 0 1 322.755 3.411 50 30 DGEAMN Cc1nc(/C=C\C(=O)c2ccc3c(c2)CCO3)c2ccccn12 ZINC000097073509 431959558 /nfs/dbraw/zinc/95/95/58/431959558.db2.gz BVZGXXTZWVJOPT-SREVYHEPSA-N 0 1 304.349 3.474 50 30 DGEAMN COc1ccccc1NC=C1C(C)=NN(c2ccccc2)C1=O ZINC000100944384 431983333 /nfs/dbraw/zinc/98/33/33/431983333.db2.gz JMBLLVQEBSRMMP-IYSPOMMRSA-N 0 1 307.353 3.436 50 30 DGEAMN COc1ccccc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000100944384 431983335 /nfs/dbraw/zinc/98/33/35/431983335.db2.gz JMBLLVQEBSRMMP-IYSPOMMRSA-N 0 1 307.353 3.436 50 30 DGEAMN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cccc(C)n1 ZINC000252537794 432383299 /nfs/dbraw/zinc/38/32/99/432383299.db2.gz MJFDNWOOAXKERO-YBFXNURJSA-N 0 1 306.369 3.236 50 30 DGEAMN Fc1c(F)c(F)c(CN=Nc2nccnc2Cl)c(F)c1F ZINC000252615920 432384940 /nfs/dbraw/zinc/38/49/40/432384940.db2.gz JWPAFFVTYAQKHR-UHFFFAOYSA-N 0 1 322.624 3.272 50 30 DGEAMN Cc1c(O)ccc(C(Cc2ccc3ccccc3n2)=NO)c1O ZINC000254798657 432404632 /nfs/dbraw/zinc/40/46/32/432404632.db2.gz XBDDCKSTOLCWJB-UHFFFAOYSA-N 0 1 308.337 3.375 50 30 DGEAMN O=C(Nc1ccc(-c2nnc[nH]2)cc1F)[C@@H]1CCCCC(=O)N1 ZINC000328599231 434288191 /nfs/dbraw/zinc/28/81/91/434288191.db2.gz QSBOKEQNHCHQJS-LBPRGKRZSA-N 0 1 317.324 3.098 50 30 DGEAMN COc1cccc2c1ccn2CC(=O)Nc1nc(C(C)C)n[nH]1 ZINC000095473451 185372799 /nfs/dbraw/zinc/37/27/99/185372799.db2.gz KONAHQSICWKUQY-UHFFFAOYSA-N 0 1 313.361 3.180 50 30 DGEAMN COc1cccc2c1ccn2CC(=O)Nc1n[nH]c(C(C)C)n1 ZINC000095473451 185372800 /nfs/dbraw/zinc/37/28/00/185372800.db2.gz KONAHQSICWKUQY-UHFFFAOYSA-N 0 1 313.361 3.180 50 30 DGEAMN C[C@@H](NCc1ccc(C#N)cc1F)c1ccc([S@](C)=O)cc1 ZINC000095421990 185360974 /nfs/dbraw/zinc/36/09/74/185360974.db2.gz OQTVSXZPNANJPU-VERVWZFWSA-N 0 1 316.401 3.286 50 30 DGEAMN N#Cc1cccc(C[N@@H+]2CC[C@@H](Cc3cccc(C(=O)[O-])c3)C2)c1 ZINC000072127261 191043103 /nfs/dbraw/zinc/04/31/03/191043103.db2.gz FLNQCGDBVNQOPE-SFHVURJKSA-N 0 1 320.392 3.321 50 30 DGEAMN COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 ZINC000004100760 181073736 /nfs/dbraw/zinc/07/37/36/181073736.db2.gz CGIBCVBDFUTMPT-RMKNXTFCSA-N 0 1 314.337 3.314 50 30 endogenous,in-man DGEAMN CC(=NNc1ncnc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000004536783 181120857 /nfs/dbraw/zinc/12/08/57/181120857.db2.gz DVTXWQMMDIABOT-YBFXNURJSA-N 0 1 307.313 3.374 50 30 DGEAMN Clc1ccccc1C=NN=c1[nH]c2ccccc2n2cnnc12 ZINC000004793395 181152566 /nfs/dbraw/zinc/15/25/66/181152566.db2.gz HNGMTAVPVNQMFE-GIJQJNRQSA-N 0 1 322.759 3.377 50 30 DGEAMN C=CCC1S/C(=N\N=C/c2ccc(C(C)C)cc2)NC1=O ZINC000005010279 181190579 /nfs/dbraw/zinc/19/05/79/181190579.db2.gz OQZWGPIJDFHVDN-AYCSXLNKSA-N 0 1 301.415 3.308 50 30 DGEAMN COc1ccc(C(=O)CC2C(=O)c3ccccc3C(=O)C2=O)cc1 ZINC000005687022 181271809 /nfs/dbraw/zinc/27/18/09/181271809.db2.gz JKIXNOKNJFWMNV-UHFFFAOYSA-N 0 1 322.316 3.159 50 30 DGEAMN CCSC(=O)Nc1nc(SCc2ccc(C#N)cc2)n[nH]1 ZINC000006791004 181389973 /nfs/dbraw/zinc/38/99/73/181389973.db2.gz IVFCAUWUMGYHCI-UHFFFAOYSA-N 0 1 319.415 3.254 50 30 DGEAMN COc1ccccc1[C@H](C)N[C@@H](C)C(=O)Nc1ccccc1C#N ZINC000057679400 184045968 /nfs/dbraw/zinc/04/59/68/184045968.db2.gz VLNSERAETLKFLW-KBPBESRZSA-N 0 1 323.396 3.245 50 30 DGEAMN CC(=O)N1CCCC[C@H]1C1=CCCN(Cc2cccc(C#N)c2)C1 ZINC000065384294 184332667 /nfs/dbraw/zinc/33/26/67/184332667.db2.gz NOMGQTNDCLEJNF-FQEVSTJZSA-N 0 1 323.440 3.091 50 30 DGEAMN OC1(C#CCN2CCCCC2)c2ccccc2-c2ccccc21 ZINC000001261634 431216092 /nfs/dbraw/zinc/21/60/92/431216092.db2.gz CSYSCFUFWVWQKH-UHFFFAOYSA-N 0 1 303.405 3.392 50 30 DGEAMN N#Cc1ccc(NC(=O)c2cc(Br)ccc2O)cc1 ZINC000003159162 431285031 /nfs/dbraw/zinc/28/50/31/431285031.db2.gz BQHRPEUBRUDANE-UHFFFAOYSA-N 0 1 317.142 3.279 50 30 DGEAMN C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)N(C)Cc1ccccc1 ZINC000008755881 431412051 /nfs/dbraw/zinc/41/20/51/431412051.db2.gz IJDWJUGPXRADCB-INIZCTEOSA-N 0 1 313.445 3.192 50 30 DGEAMN Cc1cccc(CC2S/C(=N\c3cccc(C)n3)NC2=O)c1 ZINC000013284509 431552958 /nfs/dbraw/zinc/55/29/58/431552958.db2.gz VPKAOIWFSMGTSH-CQSZACIVSA-N 0 1 311.410 3.160 50 30 DGEAMN CC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@H]1c1cccnc1 ZINC000015107077 431603140 /nfs/dbraw/zinc/60/31/40/431603140.db2.gz UMKAEUOYMUVOEN-KRWDZBQOSA-N 0 1 304.353 3.287 50 30 DGEAMN CCCSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1 ZINC000028616560 431707013 /nfs/dbraw/zinc/70/70/13/431707013.db2.gz FLTGKISYYIWEIK-UHFFFAOYSA-N 0 1 305.790 3.464 50 30 DGEAMN C=CCN(Cc1ccc(F)cc1)Cc1ccc(-c2nn[nH]n2)cc1 ZINC000055245241 431977944 /nfs/dbraw/zinc/97/79/44/431977944.db2.gz ZUIHZFHHTIOZIS-UHFFFAOYSA-N 0 1 323.375 3.194 50 30 DGEAMN N#Cc1cccnc1NC1CCN(Cc2ccccc2F)CC1 ZINC000052469324 431956658 /nfs/dbraw/zinc/95/66/58/431956658.db2.gz NGJRXCAUXVMZKF-UHFFFAOYSA-N 0 1 310.376 3.169 50 30 DGEAMN CC(=Cc1cnc(-c2ccco2)s1)c1nc(C)c(C#N)c(=O)[nH]1 ZINC000579030638 435127407 /nfs/dbraw/zinc/12/74/07/435127407.db2.gz CYLLCJSTYUJFRC-RMKNXTFCSA-N 0 1 324.365 3.227 50 30 DGEAMN C=CCSc1nnc([C@H]2CCCN(Cc3ccco3)C2)n1C ZINC000020999307 519091215 /nfs/dbraw/zinc/09/12/15/519091215.db2.gz SGRMLPLIHROZJZ-ZDUSSCGKSA-N 0 1 318.446 3.066 50 30 DGEAMN CC[C@@H](Oc1ccccc1)C(=O)ONC(=N)c1ccc(C)cc1 ZINC000004685120 523057500 /nfs/dbraw/zinc/05/75/00/523057500.db2.gz IIGQIJNZWDDYTH-MRXNPFEDSA-N 0 1 312.369 3.016 50 30 DGEAMN Cc1ccc(OCC(=O)Nc2nc(-c3ccncc3)n[nH]2)c(C)c1 ZINC000058179935 525372363 /nfs/dbraw/zinc/37/23/63/525372363.db2.gz QEFVUGIFGPDHBB-UHFFFAOYSA-N 0 1 323.356 3.151 50 30 DGEAMN Cc1ccc(-c2n[nH]c(NC(=O)[C@H](C)OCC3CC3)n2)s1 ZINC000057550062 525788262 /nfs/dbraw/zinc/78/82/62/525788262.db2.gz HRHKPZZJMZAOAO-VIFPVBQESA-N 0 1 306.391 3.245 50 30 DGEAMN COc1ccc(C(C)=NNc2nc3ccccc3[nH]2)c(OC)c1 ZINC000253571786 657770070 /nfs/dbraw/zinc/77/00/70/657770070.db2.gz PKAOIYPZUUSFBB-UHFFFAOYSA-N 0 1 310.357 3.416 50 30 DGEAMN CC(=O)C1(c2ccccc2)CCN(Cc2cc(C#N)n(C)c2)CC1 ZINC000072171418 191070193 /nfs/dbraw/zinc/07/01/93/191070193.db2.gz OMZASHTWFICSDD-UHFFFAOYSA-N 0 1 321.424 3.020 50 30 DGEAMN CC(C)c1nc(C#N)c(NC[C@@H](c2ccsc2)N(C)C)o1 ZINC000072427640 191162012 /nfs/dbraw/zinc/16/20/12/191162012.db2.gz QXSNPTBPLBVAQH-ZDUSSCGKSA-N 0 1 304.419 3.446 50 30 DGEAMN COc1ccc(/C=C/C(=O)c2cc(F)ccc2O)cc1OC ZINC000004808439 181154746 /nfs/dbraw/zinc/15/47/46/181154746.db2.gz QYZAIWXXNKSTIX-ZZXKWVIFSA-N 0 1 302.301 3.445 50 30 DGEAMN O=S(=O)(c1ccccc1)[C@H](/C=C/c1ccccc1)/C=N\O ZINC000005278487 181226043 /nfs/dbraw/zinc/22/60/43/181226043.db2.gz RSFXRQKFVUEUFL-LYDOOLDCSA-N 0 1 301.367 3.002 50 30 DGEAMN Cc1csc(C(C#N)C(=O)c2cccc(-c3noc(C)n3)c2)n1 ZINC000076089973 400634488 /nfs/dbraw/zinc/63/44/88/400634488.db2.gz BUCMUERTAZCFRM-CYBMUJFWSA-N 0 1 324.365 3.300 50 30 DGEAMN O=[N+]([O-])c1ccccc1C=NNC(=S)Nc1ccccc1 ZINC000000525241 431196546 /nfs/dbraw/zinc/19/65/46/431196546.db2.gz WSAKIIYETTUERT-XNTDXEJSSA-N 0 1 300.343 3.327 50 30 DGEAMN CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccccc1 ZINC000000536313 431199555 /nfs/dbraw/zinc/19/95/55/431199555.db2.gz UOYHSLPKHFHISU-KRWDZBQOSA-N 0 1 307.349 3.484 50 30 DGEAMN Cc1cnn([C@H](C)[C@@H](C)NCc2cn3ccccc3c2C#N)c1 ZINC000069629513 431206012 /nfs/dbraw/zinc/20/60/12/431206012.db2.gz PJKSMRAGABRBBW-HUUCEWRRSA-N 0 1 307.401 3.055 50 30 DGEAMN N=C(Cc1ccc(Cl)cc1)NOC(=O)CCc1ccccc1 ZINC000005101597 431308808 /nfs/dbraw/zinc/30/88/08/431308808.db2.gz DHMBWBBGJSTDQQ-UHFFFAOYSA-N 0 1 316.788 3.331 50 30 DGEAMN CN(CCc1ccccc1)Cc1nnc(-c2ccc(C#N)cc2)o1 ZINC000075640266 431488087 /nfs/dbraw/zinc/48/80/87/431488087.db2.gz UMZCIZKTYZBOND-UHFFFAOYSA-N 0 1 318.380 3.283 50 30 DGEAMN Cc1ccsc1C=Nn1c(=S)[nH]nc1-c1ccccn1 ZINC000013115263 431547312 /nfs/dbraw/zinc/54/73/12/431547312.db2.gz WOMHHGKUEHXHFL-OVCLIPMQSA-N 0 1 301.400 3.255 50 30 DGEAMN C=CCN1CCN(Cc2c(OC)ccc3ccccc32)CCC1=O ZINC000014881967 431598820 /nfs/dbraw/zinc/59/88/20/431598820.db2.gz HCLYXNPRWJZNCR-UHFFFAOYSA-N 0 1 324.424 3.069 50 30 DGEAMN CN(C)[C@@H](CNC(=O)Nc1ccc(C#N)cc1)c1ccsc1 ZINC000024741473 431643795 /nfs/dbraw/zinc/64/37/95/431643795.db2.gz JMSNIOCEYUHNKU-HNNXBMFYSA-N 0 1 314.414 3.044 50 30 DGEAMN O=C1C=C(Cl)C2C=CC3=C4C2=C1C=C[C@@H]4C(Cl)=CC3=O ZINC000097961161 431975222 /nfs/dbraw/zinc/97/52/22/431975222.db2.gz YBQUXRYDCWDOSA-HTQZYQBOSA-N 0 1 303.144 3.362 50 30 DGEAMN N#Cc1ccc2nc(-c3cnn(-c4ccc(F)cc4)c3)[nH]c2c1 ZINC000055283799 431979222 /nfs/dbraw/zinc/97/92/22/431979222.db2.gz MQFMDYQULQDHOV-UHFFFAOYSA-N 0 1 303.300 3.426 50 30 DGEAMN Cc1ccc(C#N)cc1NC1CCN(Cc2ccncc2)CC1 ZINC000097082178 431959399 /nfs/dbraw/zinc/95/93/99/431959399.db2.gz KMNVTOIEQJQNHK-UHFFFAOYSA-N 0 1 306.413 3.338 50 30 DGEAMN C=CCn1ncc(CN(C)Cc2nc3ccc(F)cc3[nH]2)c1C ZINC000215940769 432644804 /nfs/dbraw/zinc/64/48/04/432644804.db2.gz MNNSRQJCTDRHPW-UHFFFAOYSA-N 0 1 313.380 3.025 50 30 DGEAMN [O-]C(=[NH+][C@@H]1CCc2cn[nH]c2C1)N1CCC[C@@H]1c1ccsc1 ZINC000329821124 295383620 /nfs/dbraw/zinc/38/36/20/295383620.db2.gz AKQILRSTLQAXND-UKRRQHHQSA-N 0 1 316.430 3.080 50 30 DGEAMN C#CCN(CC=C)C(=O)c1ccc([C@@H](C)N2CCCCC2)o1 ZINC000055358023 518258772 /nfs/dbraw/zinc/25/87/72/518258772.db2.gz AGLLMKCGLLYZNP-OAHLLOKOSA-N 0 1 300.402 3.088 50 30 DGEAMN C#CCN1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1 ZINC000032928758 518270732 /nfs/dbraw/zinc/27/07/32/518270732.db2.gz KTUCNSFAVJXQOR-UHFFFAOYSA-N 0 1 314.429 3.305 50 30 DGEAMN C=C(C)COc1ccccc1CNCc1[nH]cc(C)c(=O)c1C ZINC000055269828 518623816 /nfs/dbraw/zinc/62/38/16/518623816.db2.gz BMHCBNMMBQTQCE-UHFFFAOYSA-N 0 1 312.413 3.236 50 30 DGEAMN C=CCn1cc(C[N@@H+]2CCC[C@@](CC=C(C)C)(C(=O)[O-])C2)cn1 ZINC000091997160 519279012 /nfs/dbraw/zinc/27/90/12/519279012.db2.gz ZLLKRHLLEAXGLM-SFHVURJKSA-N 0 1 317.433 3.092 50 30 DGEAMN CCN(C)[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000077242422 545739762 /nfs/dbraw/zinc/73/97/62/545739762.db2.gz GXXZOXXOTJLJCS-NSHDSACASA-N 0 1 305.447 3.167 50 30 DGEAMN O=C1Nc2cc(N3CCCC3)ccc2C1=[NH+][N-]c1ccccc1 ZINC000043905726 658843681 /nfs/dbraw/zinc/84/36/81/658843681.db2.gz HPIVRLOXBXVIOQ-UHFFFAOYSA-N 0 1 306.369 3.055 50 30 DGEAMN Cc1ccnc2[nH]c([C@@H](C#N)C(=O)c3ccc(C)c(F)c3)nc21 ZINC000072296124 191111560 /nfs/dbraw/zinc/11/15/60/191111560.db2.gz RGBNSWOBAKMMAD-LBPRGKRZSA-N 0 1 308.316 3.204 50 30 DGEAMN N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCCC2 ZINC000000308332 283080875 /nfs/dbraw/zinc/08/08/75/283080875.db2.gz KMERYEBORMKZHX-UHFFFAOYSA-N 0 1 317.326 3.252 50 30 DGEAMN N#CCOc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1 ZINC000018895572 182102402 /nfs/dbraw/zinc/10/24/02/182102402.db2.gz TYVADGYRSUGXFX-UHFFFAOYSA-N 0 1 322.773 3.043 50 30 DGEAMN C=CCN(C)Cc1cccc(C(=O)Nc2ccc(CCO)cc2)c1 ZINC000065454813 184347654 /nfs/dbraw/zinc/34/76/54/184347654.db2.gz FTZWSAQSBIOXEM-UHFFFAOYSA-N 0 1 324.424 3.092 50 30 DGEAMN N#Cc1ccc(F)c(CN2CC[C@H](CNc3ccccn3)C2)c1 ZINC000065463783 184349262 /nfs/dbraw/zinc/34/92/62/184349262.db2.gz FQJIOKGEPJVKFD-OAHLLOKOSA-N 0 1 310.376 3.026 50 30 DGEAMN CC(=O)c1cn(CC(=O)Nc2nc(C3CC3)n[nH]2)c2ccccc12 ZINC000095473435 257272200 /nfs/dbraw/zinc/27/22/00/257272200.db2.gz NJTKMDFAYKDPPP-UHFFFAOYSA-N 0 1 323.356 3.128 50 30 DGEAMN CC(=O)c1cn(CC(=O)Nc2n[nH]c(C3CC3)n2)c2ccccc12 ZINC000095473435 257272202 /nfs/dbraw/zinc/27/22/02/257272202.db2.gz NJTKMDFAYKDPPP-UHFFFAOYSA-N 0 1 323.356 3.128 50 30 DGEAMN COc1nccc(-c2ccc([C@@H](C)N3CCOCC3)cc2)c1C#N ZINC000065393746 286565403 /nfs/dbraw/zinc/56/54/03/286565403.db2.gz BWVDAVNZHAPQEO-CQSZACIVSA-N 0 1 323.396 3.022 50 30 DGEAMN COc1cccc(/C=C/C(=O)c2c(O)cccc2OC)c1OC ZINC000048057077 226802029 /nfs/dbraw/zinc/80/20/29/226802029.db2.gz YEVYMTIMFBHWQT-ZHACJKMWSA-N 0 1 314.337 3.314 50 30 DGEAMN CC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(C)cc1 ZINC000000449930 431182462 /nfs/dbraw/zinc/18/24/62/431182462.db2.gz LUNOFTLRCOXCCJ-QGZVFWFLSA-N 0 1 307.349 3.484 50 30 DGEAMN Cc1noc(C)c1CN1CCC(Oc2ccc(C#N)cc2)CC1 ZINC000069812073 431226106 /nfs/dbraw/zinc/22/61/06/431226106.db2.gz IUOQXWABKYWYCW-UHFFFAOYSA-N 0 1 311.385 3.207 50 30 DGEAMN N#CCCn1cc(CNCc2cccnc2)c(-c2ccccc2)n1 ZINC000009613707 431441576 /nfs/dbraw/zinc/44/15/76/431441576.db2.gz PURSDENKRMPZGI-UHFFFAOYSA-N 0 1 317.396 3.149 50 30 DGEAMN CN(C)[C@H](CNc1oc(-c2ccco2)nc1C#N)c1ccco1 ZINC000027740745 431695976 /nfs/dbraw/zinc/69/59/76/431695976.db2.gz IEMURDOABCZMSG-GFCCVEGCSA-N 0 1 312.329 3.114 50 30 DGEAMN CN1CCCN(c2oc(-c3ccc(Cl)cc3)nc2C#N)CC1 ZINC000082087198 431804247 /nfs/dbraw/zinc/80/42/47/431804247.db2.gz XAYHPBQZWWZFHX-UHFFFAOYSA-N 0 1 316.792 3.009 50 30 DGEAMN COc1ccc(/C=C/C(=O)c2cc(NC(C)=O)ccc2O)cc1 ZINC000032502238 431781968 /nfs/dbraw/zinc/78/19/68/431781968.db2.gz IZGIBFAPGNMFRV-WEVVVXLNSA-N 0 1 311.337 3.255 50 30 DGEAMN CC(C)c1ccc([C@H]2CC(=O)CC(=Nc3nonc3N)C2)cc1 ZINC000085697702 431841887 /nfs/dbraw/zinc/84/18/87/431841887.db2.gz WLKBGQHDJBMBOW-CYBMUJFWSA-N 0 1 312.373 3.218 50 30 DGEAMN C=CCN(Cc1cccn1Cc1ccc(F)cc1)C[C@@H](C)O ZINC000035840604 431834441 /nfs/dbraw/zinc/83/44/41/431834441.db2.gz PNHVTDVLNHICMT-OAHLLOKOSA-N 0 1 302.393 3.044 50 30 DGEAMN N#CC(C(=O)NCc1ccco1)c1nc(-c2ccccc2)cs1 ZINC000089851275 431882622 /nfs/dbraw/zinc/88/26/22/431882622.db2.gz BKKLDJZNPGEFSI-AWEZNQCLSA-N 0 1 323.377 3.327 50 30 DGEAMN Cc1csc(C(C#N)C(=O)C=Cc2ccc(Cl)nc2)n1 ZINC000098053213 431976873 /nfs/dbraw/zinc/97/68/73/431976873.db2.gz LKNHHAFPHHVBGO-CJHWANRJSA-N 0 1 303.774 3.390 50 30 DGEAMN C=CCN(Cc1ccc(F)cc1)Cc1cccc(OCCO)c1 ZINC000055342621 431980352 /nfs/dbraw/zinc/98/03/52/431980352.db2.gz XAARFKKWPOYQAQ-UHFFFAOYSA-N 0 1 315.388 3.385 50 30 DGEAMN C#CCN1CCC(C(=O)N2[C@H](C)C[C@@H](c3ccccc3)[C@H]2C)CC1 ZINC000230097399 432724413 /nfs/dbraw/zinc/72/44/13/432724413.db2.gz JBXSNUZRMWUHFQ-MBOZVWFJSA-N 0 1 324.468 3.125 50 30 DGEAMN C(=NN=c1[nH]c2ccccc2o1)c1ccc(N2CCOCC2)cc1 ZINC000031939394 518381380 /nfs/dbraw/zinc/38/13/80/518381380.db2.gz PEVVRURTHGXQMJ-UYRXBGFRSA-N 0 1 322.368 3.110 50 30 DGEAMN COc1ccc(C(=N)NOC(=O)CCC2CCCCC2)cc1 ZINC000016193400 523366390 /nfs/dbraw/zinc/36/63/90/523366390.db2.gz MVDQNPQANAIISP-UHFFFAOYSA-N 0 1 304.390 3.219 50 30 DGEAMN COc1ccc(C(=N)NOC(=O)c2cccc3ccccc32)cc1 ZINC000004685157 523369733 /nfs/dbraw/zinc/36/97/33/523369733.db2.gz QSBAPHLSYRXZBA-UHFFFAOYSA-N 0 1 320.348 3.326 50 30 DGEAMN COc1ccccc1/C=C/C(=O)c1ccc(NC(C)=O)cc1O ZINC000032502214 524316722 /nfs/dbraw/zinc/31/67/22/524316722.db2.gz UIIRAVUHYWVSML-JXMROGBWSA-N 0 1 311.337 3.255 50 30 DGEAMN N#Cc1cnc(NCCCCc2ccnc(N)c2)c(Cl)c1 ZINC000952994222 662210895 /nfs/dbraw/zinc/21/08/95/662210895.db2.gz XQMTXXPSVSXYJS-UHFFFAOYSA-N 0 1 301.781 3.019 50 30 DGEAMN Cc1cnc(C2CC2)n1[C@H]1CCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000581808512 1092281286 /nfs/dbraw/zinc/28/12/86/1092281286.db2.gz XGOIQDCEQCYVAE-KRWDZBQOSA-N 0 1 320.396 3.028 50 30 DGEAMN COC(=O)C([C@@H](c1c[nH]c2ccccc21)c1ccccc1)[N+](=O)[O-] ZINC000004839297 181160680 /nfs/dbraw/zinc/16/06/80/181160680.db2.gz GCGXBTKYDQGCMJ-IAGOWNOFSA-N 0 1 324.336 3.118 50 30 DGEAMN COc1ccc(/C=C/C(=O)c2cc(F)ccc2O)c(OC)c1 ZINC000005047394 181196284 /nfs/dbraw/zinc/19/62/84/181196284.db2.gz RMZSMFSMFKTHAX-QPJJXVBHSA-N 0 1 302.301 3.445 50 30 biogenic DGEAMN C/C(=N\N=C1\NC(=O)C(Cc2ccccc2)S1)c1ccccc1 ZINC000005214244 181217732 /nfs/dbraw/zinc/21/77/32/181217732.db2.gz NIQJHKBVUUABBF-UOEVCUDDSA-N 0 1 323.421 3.241 50 30 DGEAMN C/C(=N\N=C1\NC(=O)C(Cc2ccccc2)S1)c1ccccc1 ZINC000005214245 181217784 /nfs/dbraw/zinc/21/77/84/181217784.db2.gz NIQJHKBVUUABBF-RBYWHNRPSA-N 0 1 323.421 3.241 50 30 DGEAMN C[C@H](c1ccc2ccccc2c1)N(CC(=O)NCCC#N)C1CC1 ZINC000058201646 184087149 /nfs/dbraw/zinc/08/71/49/184087149.db2.gz DTADWQIZDNUIAI-OAHLLOKOSA-N 0 1 321.424 3.395 50 30 DGEAMN Cc1nc(NC(=O)c2c[nH]nc2C(C)C)sc1SCC#N ZINC000193426624 400917825 /nfs/dbraw/zinc/91/78/25/400917825.db2.gz FQALVECQGQYOET-UHFFFAOYSA-N 0 1 321.431 3.166 50 30 DGEAMN COc1ccc(C(=O)/C=C/c2cc(OC)ccc2OC)c(O)c1 ZINC000029054726 226796399 /nfs/dbraw/zinc/79/63/99/226796399.db2.gz KLEXWSHSPRMPQS-XBXARRHUSA-N 0 1 314.337 3.314 50 30 DGEAMN CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1CCN(C)C ZINC000000073584 431118927 /nfs/dbraw/zinc/11/89/27/431118927.db2.gz CIPGQDINWBZFFK-UHFFFAOYSA-N 0 1 322.408 3.047 50 30 DGEAMN CCN(CC)CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000000142829 431133646 /nfs/dbraw/zinc/13/36/46/431133646.db2.gz LPQKCZLKPZYUGW-LLVKDONJSA-N 0 1 305.447 3.025 50 30 DGEAMN CC(=O)C1=C(O)C(=O)N(c2cccc(C)c2)[C@H]1c1ccccc1 ZINC000000443493 431182208 /nfs/dbraw/zinc/18/22/08/431182208.db2.gz ACIVCEUEBRTEDN-KRWDZBQOSA-N 0 1 307.349 3.484 50 30 DGEAMN Cc1n[nH]c2c1[C@H](c1ccccn1)C1=C(CC(C)(C)CC1=O)N2 ZINC000004864759 431303758 /nfs/dbraw/zinc/30/37/58/431303758.db2.gz TXDQGBBBTIUCBD-INIZCTEOSA-N 0 1 308.385 3.314 50 30 DGEAMN Cc1ccc2nc(SCC(=O)Nc3cccc(C#N)c3)[nH]c2c1 ZINC000006908895 431323759 /nfs/dbraw/zinc/32/37/59/431323759.db2.gz FKHWBJBSQYMPPJ-UHFFFAOYSA-N 0 1 322.393 3.474 50 30 DGEAMN C=CCOc1ccc([C@@H]2NC(=N)Nc3nc4ccccc4n32)cc1 ZINC000008704601 431405679 /nfs/dbraw/zinc/40/56/79/431405679.db2.gz YLLWMGWHCTYUEZ-MRXNPFEDSA-N 0 1 319.368 3.098 50 30 DGEAMN C=CCN1CCN(Cc2ccc(CC(C)C)cc2)CCC1=O ZINC000011870616 431483828 /nfs/dbraw/zinc/48/38/28/431483828.db2.gz SYXWMJYTMBUAAQ-UHFFFAOYSA-N 0 1 300.446 3.105 50 30 DGEAMN Cc1cccc(CC2S/C(=N\c3cccc(C)n3)NC2=O)c1 ZINC000013284510 431552568 /nfs/dbraw/zinc/55/25/68/431552568.db2.gz VPKAOIWFSMGTSH-AWEZNQCLSA-N 0 1 311.410 3.160 50 30 DGEAMN C[C@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccccc1Cl ZINC000018219422 431619128 /nfs/dbraw/zinc/61/91/28/431619128.db2.gz UXSFKLIWUUANID-PSLIRLAXSA-N 0 1 314.776 3.200 50 30 DGEAMN CN(Cc1ccc(C(=O)NC2CC2)cc1)Cc1cccc(C#N)c1 ZINC000027289170 431686745 /nfs/dbraw/zinc/68/67/45/431686745.db2.gz PXOLMDRPDPLMTD-UHFFFAOYSA-N 0 1 319.408 3.082 50 30 DGEAMN C=C(C)COc1ccccc1C(=O)N[C@@H](C)Cc1cc(C)[nH]n1 ZINC000055383363 431981383 /nfs/dbraw/zinc/98/13/83/431981383.db2.gz BIDSPAFQTWJOEZ-ZDUSSCGKSA-N 0 1 313.401 3.034 50 30 DGEAMN COc1cccc(C(=O)C=C(O)C(=O)Nc2ccccc2F)c1 ZINC000101355537 431984240 /nfs/dbraw/zinc/98/42/40/431984240.db2.gz VIKONXFQQYBCET-YBEGLDIGSA-N 0 1 315.300 3.098 50 30 DGEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N[C@@H]2c2ccc(C)cc2)cc1 ZINC000102801210 431998513 /nfs/dbraw/zinc/99/85/13/431998513.db2.gz LKQJYXAEPZTHQH-IBOXJLQUSA-N 0 1 307.349 3.013 50 30 DGEAMN N#Cc1ccnc(N2CCC[C@@H](c3ncc(C(F)(F)F)[nH]3)C2)c1 ZINC000252498206 432380245 /nfs/dbraw/zinc/38/02/45/432380245.db2.gz QWTUNCPRGPKITK-LLVKDONJSA-N 0 1 321.306 3.079 50 30 DGEAMN O=C(NCCCc1nc[nH]n1)c1cccc2c3c([nH]c21)CCCC3 ZINC000328592279 434288255 /nfs/dbraw/zinc/28/82/55/434288255.db2.gz FHQVEZHZHQZIGV-UHFFFAOYSA-N 0 1 323.400 3.102 50 30 DGEAMN [O-]C(=[NH+][C@@H]1CCc2cn[nH]c2C1)N1CCC[C@H]1c1ccsc1 ZINC000329821122 434485944 /nfs/dbraw/zinc/48/59/44/434485944.db2.gz AKQILRSTLQAXND-HIFRSBDPSA-N 0 1 316.430 3.080 50 30 DGEAMN C#CCN1CCC(C(=O)N(Cc2ccccc2)CC2CCC2)CC1 ZINC000058419660 518266183 /nfs/dbraw/zinc/26/61/83/518266183.db2.gz QXCGVLNJUFARFZ-UHFFFAOYSA-N 0 1 324.468 3.161 50 30 DGEAMN Cc1ccc(-c2n[nH]c(NC(=O)[C@@H](C)OCC3CC3)n2)s1 ZINC000057550061 525786788 /nfs/dbraw/zinc/78/67/88/525786788.db2.gz HRHKPZZJMZAOAO-SECBINFHSA-N 0 1 306.391 3.245 50 30 DGEAMN COc1cccc(CN=Nc2ccc(C(F)(F)F)cn2)c1O ZINC000254696397 658135175 /nfs/dbraw/zinc/13/51/75/658135175.db2.gz QEVFRGTVFJEXSO-UHFFFAOYSA-N 0 1 311.263 3.261 50 30 DGEAMN CC(C)c1nc(C#N)c(NC[C@H](c2ccsc2)N(C)C)o1 ZINC000072427641 191161671 /nfs/dbraw/zinc/16/16/71/191161671.db2.gz QXSNPTBPLBVAQH-CYBMUJFWSA-N 0 1 304.419 3.446 50 30 DGEAMN Cc1c(CN2CCC[C@@H](C(=O)c3ccccc3)C2)cc(C#N)n1C ZINC000072457045 191173299 /nfs/dbraw/zinc/17/32/99/191173299.db2.gz FYBSOIBWPCMKPG-QGZVFWFLSA-N 0 1 321.424 3.300 50 30 DGEAMN COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C#N)cc1 ZINC000003348247 181009871 /nfs/dbraw/zinc/00/98/71/181009871.db2.gz QWLJZZMHVXJSSC-UHFFFAOYSA-N 0 1 322.773 3.021 50 30 DGEAMN CCc1n[nH]c(=S)n1N=Cc1ccccc1Br ZINC000005686832 181272395 /nfs/dbraw/zinc/27/23/95/181272395.db2.gz ZZLOBUSMTHULIN-NTUHNPAUSA-N 0 1 311.208 3.148 50 30 DGEAMN CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccccc1F ZINC000006263414 181324390 /nfs/dbraw/zinc/32/43/90/181324390.db2.gz WSVCINYHULWZNL-OAHLLOKOSA-N 0 1 312.348 3.075 50 30 DGEAMN C=CCC1S/C(=N/N=C/c2ccc(C(C)(C)C)cc2)NC1=O ZINC000006825137 181395811 /nfs/dbraw/zinc/39/58/11/181395811.db2.gz AJEFXFVPHQADEM-XWAFYUISSA-N 0 1 315.442 3.482 50 30 DGEAMN COc1ccccc1[C@H](C)N[C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000057679365 184046158 /nfs/dbraw/zinc/04/61/58/184046158.db2.gz DTWJPDQTCYPAQU-KBPBESRZSA-N 0 1 323.396 3.245 50 30 DGEAMN C=CCN(CC#Cc1ccccc1)C(=O)c1c(O)cccc1F ZINC000063856492 184289750 /nfs/dbraw/zinc/28/97/50/184289750.db2.gz OGRRBBFKQMUBAU-UHFFFAOYSA-N 0 1 309.340 3.211 50 30 DGEAMN O=[N+]([O-])c1ccc(N=NCc2ccc(N3CCCC3)cc2)nc1 ZINC000004779946 275035895 /nfs/dbraw/zinc/03/58/95/275035895.db2.gz BLXOUVMAPOOTRC-WOJGMQOQSA-N 0 1 311.345 3.036 50 30 DGEAMN COc1ccc([C@@H]2CC(=O)C3=CN[C@H]4CCCC[C@H]4N=C3C2)cc1 ZINC000005342765 277927311 /nfs/dbraw/zinc/92/73/11/277927311.db2.gz QYPRBYLRUZASNE-JCGIZDLHSA-N 0 1 324.424 3.381 50 30 DGEAMN C[C@H](C(=O)N(C)C1(C#N)CCCCC1)N(C)Cc1ccccc1 ZINC000008755885 431410921 /nfs/dbraw/zinc/41/09/21/431410921.db2.gz IJDWJUGPXRADCB-MRXNPFEDSA-N 0 1 313.445 3.192 50 30 DGEAMN N#Cc1ccccc1CN1CCCN(Cc2ccc(F)cc2)CC1 ZINC000028170651 431700111 /nfs/dbraw/zinc/70/01/11/431700111.db2.gz ZCGQARZHQUMASS-UHFFFAOYSA-N 0 1 323.415 3.405 50 30 DGEAMN Cc1nc(C#N)c(NC[C@H](c2cccs2)N2CCCC2)o1 ZINC000027992906 431701041 /nfs/dbraw/zinc/70/10/41/431701041.db2.gz SXULJHAVPPESCC-CYBMUJFWSA-N 0 1 302.403 3.165 50 30 DGEAMN CN(CC(=O)Nc1cccc(C#N)c1)[C@H]1CCc2ccccc21 ZINC000029482715 431724708 /nfs/dbraw/zinc/72/47/08/431724708.db2.gz UHQFARDEUURQOO-SFHVURJKSA-N 0 1 305.381 3.116 50 30 DGEAMN N#CC(C(=O)c1cc2c(nc3sccn23)s1)c1ccccn1 ZINC000041492382 431859696 /nfs/dbraw/zinc/85/96/96/431859696.db2.gz SHROSHMASQFYIZ-SECBINFHSA-N 0 1 324.390 3.496 50 30 DGEAMN C=C(Cl)COc1ccc([C@@H](C)NCc2cnn(C)c2)cc1 ZINC000095967414 431928871 /nfs/dbraw/zinc/92/88/71/431928871.db2.gz VCVYQPCCEMOBRA-CYBMUJFWSA-N 0 1 305.809 3.402 50 30 DGEAMN C#CCN1CCC(C(=O)N2[C@H](C)C[C@H](c3ccccc3)[C@@H]2C)CC1 ZINC000096423454 431947584 /nfs/dbraw/zinc/94/75/84/431947584.db2.gz JBXSNUZRMWUHFQ-UWVAXJGDSA-N 0 1 324.468 3.125 50 30 DGEAMN CN(Cc1cccc(C#N)c1)C[C@@H](O)c1c(F)cccc1F ZINC000051322620 431950707 /nfs/dbraw/zinc/95/07/07/431950707.db2.gz BCUAVSOLNGHVSU-MRXNPFEDSA-N 0 1 302.324 3.002 50 30 DGEAMN N#Cc1cccc(CNCc2cnn(-c3ccc(F)cc3F)c2)c1 ZINC000052120356 431954750 /nfs/dbraw/zinc/95/47/50/431954750.db2.gz OUXMEROJIBBPDU-UHFFFAOYSA-N 0 1 324.334 3.312 50 30 DGEAMN CN(Cc1ccc(C#N)cc1Br)CC1CCOCC1 ZINC000097047186 431957693 /nfs/dbraw/zinc/95/76/93/431957693.db2.gz FVKSKUYFKFKYRS-UHFFFAOYSA-N 0 1 323.234 3.179 50 30 DGEAMN C=CCn1cc(CN(Cc2ccsc2)[C@@H](CC)CO)c(C)n1 ZINC000055386548 431981095 /nfs/dbraw/zinc/98/10/95/431981095.db2.gz TVVKSARWAPTUTB-KRWDZBQOSA-N 0 1 319.474 3.212 50 30 DGEAMN Clc1ccc(CSc2nncn2N=C[C@H]2CCOC2)cc1 ZINC000254430619 432403191 /nfs/dbraw/zinc/40/31/91/432403191.db2.gz WUBZDHXCAJZZDN-GFCCVEGCSA-N 0 1 322.821 3.094 50 30 DGEAMN COc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)c(O)c1 ZINC000004045718 523542611 /nfs/dbraw/zinc/54/26/11/523542611.db2.gz ZTIPWOFLPVWZDX-WEVVVXLNSA-N 0 1 314.337 3.314 50 30 biogenic DGEAMN Cc1ccsc1CN(CC(=O)N[C@](C)(C#N)C1CC1)C(C)C ZINC000058134893 525842110 /nfs/dbraw/zinc/84/21/10/525842110.db2.gz IJXKRUJYCBXINO-QGZVFWFLSA-N 0 1 319.474 3.075 50 30 DGEAMN Cc1ccc(C(=N)NOC(=O)c2ccc(C)c(Cl)c2)cc1 ZINC000004682702 525941022 /nfs/dbraw/zinc/94/10/22/525941022.db2.gz YDEKNIRULIDZAX-UHFFFAOYSA-N 0 1 302.761 3.434 50 30 DGEAMN C[C@H](CC#N)NCCC(=O)Nc1cc(Cl)ccc1Cl ZINC000585116232 547025177 /nfs/dbraw/zinc/02/51/77/547025177.db2.gz MWYASXGCFQGVNP-SECBINFHSA-N 0 1 300.189 3.214 50 30 DGEAMN OCC#Cc1csc(CN2CCCC[C@H]2c2ccccn2)c1 ZINC000828644684 1091838225 /nfs/dbraw/zinc/83/82/25/1091838225.db2.gz ZKGRYDZNQICLKT-SFHVURJKSA-N 0 1 312.438 3.214 50 30 DGEAMN COc1cc(/C=C2/Cc3ccccc3C2=O)cc([N+](=O)[O-])c1O ZINC000096766630 185386785 /nfs/dbraw/zinc/38/67/85/185386785.db2.gz LJEZUBXUAWJQDS-SDQBBNPISA-N 0 1 311.293 3.131 50 30 DGEAMN N#Cc1ccc(F)c(CN(C[C@H]2CCCO2)[C@@H]2CCSC2)c1 ZINC000095444982 185367334 /nfs/dbraw/zinc/36/73/34/185367334.db2.gz LINYSSZDXIRISD-HZPDHXFCSA-N 0 1 320.433 3.184 50 30 DGEAMN Fc1c(F)c(F)c(CN=Nc2nccnc2Cl)c(F)c1F ZINC000004321531 181097456 /nfs/dbraw/zinc/09/74/56/181097456.db2.gz JWPAFFVTYAQKHR-BIMFAAKUSA-N 0 1 322.624 3.272 50 30 DGEAMN CCOc1ccc(C=NNc2nc3ccccc3nc2C)c(O)c1 ZINC000004728841 181143760 /nfs/dbraw/zinc/14/37/60/181143760.db2.gz RSDULCZUCAQHHF-YBFXNURJSA-N 0 1 322.368 3.489 50 30 DGEAMN Cc1cc(F)cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C)c1 ZINC000067869253 432044157 /nfs/dbraw/zinc/04/41/57/432044157.db2.gz KHGBJOIKZREQJD-XJKSGUPXSA-N 0 1 322.387 3.341 50 30 DGEAMN Cc1cc(F)cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)c1 ZINC000067869253 432044158 /nfs/dbraw/zinc/04/41/58/432044158.db2.gz KHGBJOIKZREQJD-XJKSGUPXSA-N 0 1 322.387 3.341 50 30 DGEAMN N#Cc1cnc(NC(=O)c2cccc(CN3CC=CCC3)c2)s1 ZINC000067895966 432045865 /nfs/dbraw/zinc/04/58/65/432045865.db2.gz CBBNJMODOPSYNU-UHFFFAOYSA-N 0 1 324.409 3.029 50 30 DGEAMN O=[N+]([O-])c1ccc(N=NCc2cccnc2)c(C(F)(F)F)c1 ZINC000005945141 181298979 /nfs/dbraw/zinc/29/89/79/181298979.db2.gz SPKAKZOYSQMIQZ-QGMBQPNBSA-N 0 1 310.235 3.455 50 30 DGEAMN COc1ccccc1[C@H](C)N[C@H](C)C(=O)Nc1ccccc1C#N ZINC000057679406 184046071 /nfs/dbraw/zinc/04/60/71/184046071.db2.gz VLNSERAETLKFLW-UONOGXRCSA-N 0 1 323.396 3.245 50 30 DGEAMN C[C@@H](NCC(=O)NC1(C#N)CCCC1)c1ccc(F)c(Cl)c1 ZINC000095984585 256550361 /nfs/dbraw/zinc/55/03/61/256550361.db2.gz LWLXCKYPOKKULS-LLVKDONJSA-N 0 1 323.799 3.082 50 30 DGEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N[C@H]2c2ccc(F)cc2)cc1 ZINC000005687206 292047240 /nfs/dbraw/zinc/04/72/40/292047240.db2.gz VSYPMYILOAYJDY-HNNXBMFYSA-N 0 1 311.312 3.000 50 30 DGEAMN COc1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccccc2)cc1 ZINC000000444260 431182260 /nfs/dbraw/zinc/18/22/60/431182260.db2.gz HCZLIWIDIICWKB-QGZVFWFLSA-N 0 1 323.348 3.184 50 30 DGEAMN OC(C#CCN1CCCCC1)(c1ccccc1)c1ccccc1 ZINC000001228056 431216906 /nfs/dbraw/zinc/21/69/06/431216906.db2.gz MGWAMKURIHGGNO-UHFFFAOYSA-N 0 1 305.421 3.412 50 30 endogenous,in-man DGEAMN C=CCNCc1cc(Br)cc(OC)c1OCC ZINC000010474995 431464462 /nfs/dbraw/zinc/46/44/62/431464462.db2.gz ATSOKHBNQYLNMP-UHFFFAOYSA-N 0 1 300.196 3.132 50 30 DGEAMN COc1cc(O)c(C(=O)/C=C\c2ccc(O)cc2)c(OC)c1 ZINC000033767833 431817558 /nfs/dbraw/zinc/81/75/58/431817558.db2.gz UXUFMIJZNYXWDX-YVMONPNESA-N 0 1 300.310 3.011 50 30 DGEAMN N#Cc1ccc(NC(=O)c2cnc3ccc(Cl)cc3c2O)cc1 ZINC000032604984 431784366 /nfs/dbraw/zinc/78/43/66/431784366.db2.gz HTNDDEWWVLLZBK-UHFFFAOYSA-N 0 1 323.739 3.305 50 30 DGEAMN CN(Cc1cccc(C#N)c1)C[C@H](O)c1c(F)cccc1F ZINC000051322618 431950978 /nfs/dbraw/zinc/95/09/78/431950978.db2.gz BCUAVSOLNGHVSU-INIZCTEOSA-N 0 1 302.324 3.002 50 30 DGEAMN Cc1cc(C)c(C#N)c(NCCN2CCc3ccccc3C2)n1 ZINC000097150698 431963510 /nfs/dbraw/zinc/96/35/10/431963510.db2.gz ZMZNDEMNYLZFGN-UHFFFAOYSA-N 0 1 306.413 3.040 50 30 DGEAMN CCc1ccccc1OCC(=O)Nc1nc(-c2ccccn2)n[nH]1 ZINC000053524714 431964392 /nfs/dbraw/zinc/96/43/92/431964392.db2.gz PYSXXWDHNGOFOS-UHFFFAOYSA-N 0 1 323.356 3.096 50 30 DGEAMN COc1ccccc1CN1CCC(Nc2ncccc2C#N)CC1 ZINC000054125262 431968127 /nfs/dbraw/zinc/96/81/27/431968127.db2.gz LANUEZGGQKQGRF-UHFFFAOYSA-N 0 1 322.412 3.038 50 30 DGEAMN CCCc1occc1C(=O)C(C#N)c1nnc2n1CCCCC2 ZINC000253432276 432398163 /nfs/dbraw/zinc/39/81/63/432398163.db2.gz XZSONINBLYTNHC-ZDUSSCGKSA-N 0 1 312.373 3.040 50 30 DGEAMN COc1ccc(OC)c(C(C)=NNc2nc3ccccc3[nH]2)c1 ZINC000254763695 432405244 /nfs/dbraw/zinc/40/52/44/432405244.db2.gz YKVKDOSBNQWYIA-UHFFFAOYSA-N 0 1 310.357 3.416 50 30 DGEAMN Cc1cscc1C[NH+]=C([O-])N1CC[C@H](C)[C@@H](n2ccnc2)C1 ZINC000328588677 434286538 /nfs/dbraw/zinc/28/65/38/434286538.db2.gz VEIQGNHPUYCMJI-WFASDCNBSA-N 0 1 318.446 3.250 50 30 DGEAMN C=CCc1cccc(Cl)c1OCCN1CCN(CC)CC1 ZINC000020390532 519142784 /nfs/dbraw/zinc/14/27/84/519142784.db2.gz IZGNZBSTFDQGGP-UHFFFAOYSA-N 0 1 308.853 3.085 50 30 DGEAMN CC[C@H](CC#N)NC[C@H](CC(F)(F)F)NC(=O)OC(C)(C)C ZINC000585086307 1094983301 /nfs/dbraw/zinc/98/33/01/1094983301.db2.gz STDAPIFPOHXLSU-MNOVXSKESA-N 0 1 323.359 3.114 50 30 DGEAMN C=CCOC[C@H](O)C[N@H+](CCC(C)C)Cc1ccccc1OC ZINC000036096224 119366816 /nfs/dbraw/zinc/36/68/16/119366816.db2.gz ALBJHVKFJJPSLA-GOSISDBHSA-N 0 1 321.461 3.107 50 30 DGEAMN C[C@H](NCc1ccc(C#N)cc1F)c1ccc([S@](C)=O)cc1 ZINC000095421989 185360688 /nfs/dbraw/zinc/36/06/88/185360688.db2.gz OQTVSXZPNANJPU-AMXDTQDGSA-N 0 1 316.401 3.286 50 30 DGEAMN COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C#N)c1 ZINC000003438586 181019698 /nfs/dbraw/zinc/01/96/98/181019698.db2.gz QYBCAZAAHLKVJV-UHFFFAOYSA-N 0 1 322.773 3.021 50 30 DGEAMN COc1cc(/C=C/C(=O)c2ccccc2O)cc(OC)c1OC ZINC000004042476 181066029 /nfs/dbraw/zinc/06/60/29/181066029.db2.gz SRSBUHVXNLHWHU-CMDGGOBGSA-N 0 1 314.337 3.314 50 30 biogenic,in-vivo DGEAMN CC#CCN1CC=C(c2cnn(Cc3cccc(OC)c3)c2)CC1 ZINC000067756205 432040008 /nfs/dbraw/zinc/04/00/08/432040008.db2.gz FUFVBQGIPPDTKW-UHFFFAOYSA-N 0 1 321.424 3.052 50 30 DGEAMN COC(=O)C([C@@H](c1c[nH]c2ccccc21)c1ccccc1)[N+](=O)[O-] ZINC000004839298 181160478 /nfs/dbraw/zinc/16/04/78/181160478.db2.gz GCGXBTKYDQGCMJ-SJORKVTESA-N 0 1 324.336 3.118 50 30 DGEAMN COc1ccc2[nH]cc(C=NN=c3[nH]c4ccccc4[nH]3)c2c1 ZINC000005457426 181245821 /nfs/dbraw/zinc/24/58/21/181245821.db2.gz GDVXSFNRUDRNDW-VXLYETTFSA-N 0 1 305.341 3.499 50 30 DGEAMN N#Cc1cccc(CNCc2cnn(Cc3ccccc3)c2)c1 ZINC000030907650 182602009 /nfs/dbraw/zinc/60/20/09/182602009.db2.gz WPHYEWDYFIDPSY-UHFFFAOYSA-N 0 1 302.381 3.093 50 30 DGEAMN Cc1cnn(CCC(=O)Nc2nc(-c3ccc(C)s3)n[nH]2)c1 ZINC000057549913 184042132 /nfs/dbraw/zinc/04/21/32/184042132.db2.gz RNFPOTJIXWBRBD-UHFFFAOYSA-N 0 1 316.390 3.025 50 30 DGEAMN CCn1cc(C2CCN(Cc3ccc(C#N)cc3F)CC2)cn1 ZINC000065467310 184350342 /nfs/dbraw/zinc/35/03/42/184350342.db2.gz BUCNWUUUUSBIFT-UHFFFAOYSA-N 0 1 312.392 3.293 50 30 DGEAMN COC(=O)c1ccc(CN[C@H](C)c2ccc(C#N)cc2)cc1F ZINC000330032227 257260968 /nfs/dbraw/zinc/26/09/68/257260968.db2.gz JTJIRYRYVQIWIG-GFCCVEGCSA-N 0 1 312.344 3.335 50 30 DGEAMN N#CC(C(=O)c1ccc(Br)o1)c1ccc(F)cn1 ZINC000078984906 400838292 /nfs/dbraw/zinc/83/82/92/400838292.db2.gz JBIGUFAJJOUYTB-QMMMGPOBSA-N 0 1 309.094 3.066 50 30 DGEAMN N#CCc1ccc(NC(=O)CN2CC[C@H]3CCCC[C@H]3C2)cc1 ZINC000247702097 401061103 /nfs/dbraw/zinc/06/11/03/401061103.db2.gz AOUINLGHNFSYKA-SJORKVTESA-N 0 1 311.429 3.203 50 30 DGEAMN CC(=NN=c1[nH]n2cnnc2c2ccccc21)c1ccc(F)cc1 ZINC000006780402 425630043 /nfs/dbraw/zinc/63/00/43/425630043.db2.gz ODHXQOFENNBWIW-RGVLZGJSSA-N 0 1 320.331 3.253 50 30 DGEAMN N#CC(=NNc1ccc(Cl)cc1)C(=N)N1CCCCCC1 ZINC000000067821 431119169 /nfs/dbraw/zinc/11/91/69/431119169.db2.gz HIZSAVZDDKUQKB-SXXHWBMRSA-N 0 1 303.797 3.485 50 30 DGEAMN COc1cccc(C=Nn2c(=S)[nH]nc2-c2ccco2)c1 ZINC000001251171 431216136 /nfs/dbraw/zinc/21/61/36/431216136.db2.gz ZBCJYYVHORVKKH-OQLLNIDSSA-N 0 1 300.343 3.091 50 30 DGEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N[C@H]2c2ccc(C)cc2)cc1 ZINC000009110450 431420391 /nfs/dbraw/zinc/42/03/91/431420391.db2.gz NSHFFCBYMFOOKD-INIZCTEOSA-N 0 1 307.349 3.169 50 30 DGEAMN CC(C)c1ccccc1NS(=O)(=O)c1ccccc1C#N ZINC000009314665 431430982 /nfs/dbraw/zinc/43/09/82/431430982.db2.gz DQOZYYAWQAROAC-UHFFFAOYSA-N 0 1 300.383 3.482 50 30 DGEAMN COc1ccc(OC)c(/C=C/C(=O)c2c(O)cccc2OC)c1 ZINC000048057026 431918372 /nfs/dbraw/zinc/91/83/72/431918372.db2.gz IGGNNEJKAJQXOV-VQHVLOKHSA-N 0 1 314.337 3.314 50 30 DGEAMN COc1ccc(/C=C/C(=O)c2c(O)cccc2OC)c(OC)c1 ZINC000048057080 431918793 /nfs/dbraw/zinc/91/87/93/431918793.db2.gz MHICSHASZRDTSE-CSKARUKUSA-N 0 1 314.337 3.314 50 30 DGEAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1C#N ZINC000100148552 431981207 /nfs/dbraw/zinc/98/12/07/431981207.db2.gz KVPYGBFHJROQLG-VBKFSLOCSA-N 0 1 302.337 3.277 50 30 DGEAMN Clc1ccccc1C=NN=c1[nH]c2ccccc2n2cnnc12 ZINC000252678909 432386267 /nfs/dbraw/zinc/38/62/67/432386267.db2.gz HNGMTAVPVNQMFE-UHFFFAOYSA-N 0 1 322.759 3.377 50 30 DGEAMN Cc1cscc1C[NH+]=C([O-])N1CC[C@H](C)[C@H](n2ccnc2)C1 ZINC000328588676 434289556 /nfs/dbraw/zinc/28/95/56/434289556.db2.gz VEIQGNHPUYCMJI-SWLSCSKDSA-N 0 1 318.446 3.250 50 30 DGEAMN CCCCCCCC(=O)N1CCC(N2CCOC[C@H]2C)CC1 ZINC000408517281 434583555 /nfs/dbraw/zinc/58/35/55/434583555.db2.gz FMUKPCDQHOLKMZ-MRXNPFEDSA-N 0 1 310.482 3.059 50 30 DGEAMN CC(=NNC1=NCCN1Cc1ccccc1)c1ccc(C)cc1 ZINC000000150289 331459466 /nfs/dbraw/zinc/45/94/66/331459466.db2.gz MPBWPVDJVBFFFJ-LTGZKZEYSA-N 0 1 306.413 3.180 50 30 DGEAMN C=CCOC[C@H](O)CN(Cc1ccc(C)o1)Cc1ccccc1 ZINC000036097687 518993479 /nfs/dbraw/zinc/99/34/79/518993479.db2.gz UMHZQEFQOLIGTO-GOSISDBHSA-N 0 1 315.413 3.154 50 30 DGEAMN COc1ccccc1C(=O)ONC(=N)Cc1ccc(Cl)cc1 ZINC000004599934 524360886 /nfs/dbraw/zinc/36/08/86/524360886.db2.gz GYEATNIFGHOAGY-UHFFFAOYSA-N 0 1 318.760 3.020 50 30 DGEAMN Cc1cc(C(C#N)C(=O)c2csc(-c3ccco3)n2)nc(C)n1 ZINC000041560636 525500816 /nfs/dbraw/zinc/50/08/16/525500816.db2.gz BTKNEVNBUJNXDL-NSHDSACASA-N 0 1 324.365 3.300 50 30 DGEAMN O=C(C=Cc1ccc(O)cc1)C=C(O)C=Cc1ccc(O)cc1 ZINC000001651126 527615431 /nfs/dbraw/zinc/61/54/31/527615431.db2.gz PREBVFJICNPEKM-YDWXAUTNSA-N 0 1 308.333 3.353 50 30 endogenous,in-man DGEAMN C[C@]1(C#N)CCCN(C2CCN(c3ccc(F)cc3)CC2)C1 ZINC000670450245 547755718 /nfs/dbraw/zinc/75/57/18/547755718.db2.gz ZZELGSZGTGFHKO-GOSISDBHSA-N 0 1 301.409 3.420 50 30 DGEAMN COc1ccc(C(=O)/C=C/c2ccc3nccnc3c2)c(O)c1 ZINC000097165871 657608584 /nfs/dbraw/zinc/60/85/84/657608584.db2.gz BJKHFIGVPSKPOK-XVNBXDOJSA-N 0 1 306.321 3.240 50 30 DGEAMN COCCn1c(C)cc(C=NN=c2[nH]c3ccccc3[nH]2)c1C ZINC000254600091 658130922 /nfs/dbraw/zinc/13/09/22/658130922.db2.gz CJQNWEICUDLQSW-UHFFFAOYSA-N 0 1 311.389 3.074 50 30 DGEAMN C=C(C)COc1ccccc1NC(=O)[C@@H]1CCCCCN1C ZINC000820530606 1091625857 /nfs/dbraw/zinc/62/58/57/1091625857.db2.gz APSZCCSMPSILHG-INIZCTEOSA-N 0 1 302.418 3.454 50 30 DGEAMN CCc1ccc(-c2c(C#N)c(N)nc3c2CN(C(C)C)CC3)o1 ZINC000072153507 191057743 /nfs/dbraw/zinc/05/77/43/191057743.db2.gz INPBPCULEVRVNL-UHFFFAOYSA-N 0 1 310.401 3.124 50 30 DGEAMN O=[N+]([O-])c1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1 ZINC000004182296 181082316 /nfs/dbraw/zinc/08/23/16/181082316.db2.gz CJCJYOWQEWGTIK-CNHKJKLMSA-N 0 1 310.235 3.455 50 30 DGEAMN FC(F)(F)c1ccc(NN=Cc2ccc3c(c2)OCO3)nc1 ZINC000004181522 181082515 /nfs/dbraw/zinc/08/25/15/181082515.db2.gz YMRGYNZVSPYVMA-KPSZGOFPSA-N 0 1 309.247 3.275 50 30 DGEAMN COC(=O)C([C@H](c1c[nH]c2ccccc21)c1ccccc1)[N+](=O)[O-] ZINC000004839295 181160600 /nfs/dbraw/zinc/16/06/00/181160600.db2.gz GCGXBTKYDQGCMJ-IRXDYDNUSA-N 0 1 324.336 3.118 50 30 DGEAMN CC1S/C(=N/N=C/c2ccco2)N(Cc2ccccc2)C1=O ZINC000004935798 181174833 /nfs/dbraw/zinc/17/48/33/181174833.db2.gz MTQSZXLIZBMEJW-FWUNCDEUSA-N 0 1 313.382 3.134 50 30 DGEAMN CN1CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1 ZINC000020229051 182199287 /nfs/dbraw/zinc/19/92/87/182199287.db2.gz IBKOFEBLTIVRPC-UHFFFAOYSA-N 0 1 319.452 3.134 50 30 DGEAMN COc1ccc(OC)c(/C=C/C(=O)c2cc(F)ccc2O)c1 ZINC000048057023 183617615 /nfs/dbraw/zinc/61/76/15/183617615.db2.gz VLHXJPAPLGACMR-ZZXKWVIFSA-N 0 1 302.301 3.445 50 30 DGEAMN CN(C)c1ccc(-c2n[nH]c(=S)n2N=Cc2ccco2)cc1 ZINC000005810228 400089949 /nfs/dbraw/zinc/08/99/49/400089949.db2.gz XBMWKXRKSLXOAO-MHWRWJLKSA-N 0 1 313.386 3.149 50 30 DGEAMN Cc1cccc2nc(CCC(=O)O[C@H]3CCCC[C@@H]3C#N)[nH]c21 ZINC000170654732 400768596 /nfs/dbraw/zinc/76/85/96/400768596.db2.gz GYGFOSXHYGOGGE-HIFRSBDPSA-N 0 1 311.385 3.430 50 30 DGEAMN O=C1C=C(Cl)C2C=CC3=C4C2=C1C=C[C@H]4C(Cl)=CC3=O ZINC000100809817 275016798 /nfs/dbraw/zinc/01/67/98/275016798.db2.gz YBQUXRYDCWDOSA-YUMQZZPRSA-N 0 1 303.144 3.362 50 30 DGEAMN COc1ccc(C(=N)NOC(=O)c2ccc(C)c(Cl)c2)cc1 ZINC000004171359 431295380 /nfs/dbraw/zinc/29/53/80/431295380.db2.gz RVXYIBPGLBSWDZ-UHFFFAOYSA-N 0 1 318.760 3.134 50 30 DGEAMN CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccc(Cl)c1Cl ZINC000004318172 431297404 /nfs/dbraw/zinc/29/74/04/431297404.db2.gz FOMFLYMOXYVOPF-ZDUSSCGKSA-N 0 1 323.183 3.463 50 30 DGEAMN N#CC(=NNc1ccc(Cl)cc1)C(=N)N1CCCCCC1 ZINC000002904351 431274644 /nfs/dbraw/zinc/27/46/44/431274644.db2.gz HIZSAVZDDKUQKB-KBDCMUJGSA-N 0 1 303.797 3.485 50 30 DGEAMN C#Cc1cccc(NS(=O)(=O)c2cccc3cc(C)cnc32)c1 ZINC000012526171 431514292 /nfs/dbraw/zinc/51/42/92/431514292.db2.gz UIWZCKZKUBHRNQ-UHFFFAOYSA-N 0 1 322.389 3.325 50 30 DGEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N[C@H]2c2cccc(F)c2)cc1 ZINC000017014275 431615719 /nfs/dbraw/zinc/61/57/19/431615719.db2.gz SUELXNMOIYAIAF-HNNXBMFYSA-N 0 1 311.312 3.000 50 30 DGEAMN Cc1cc(C)nc([C@@H](C#N)C(=O)c2cc(F)c(F)c(F)c2)n1 ZINC000078410986 431665577 /nfs/dbraw/zinc/66/55/77/431665577.db2.gz CNEJCUZSLKXILJ-JTQLQIEISA-N 0 1 305.259 3.001 50 30 DGEAMN Cc1cc(C)nc(C(C#N)C(=O)c2cc(F)c(F)c(F)c2)n1 ZINC000078410986 431665584 /nfs/dbraw/zinc/66/55/84/431665584.db2.gz CNEJCUZSLKXILJ-JTQLQIEISA-N 0 1 305.259 3.001 50 30 DGEAMN CC[C@@H](C)N(CC#Cc1ccccc1)Cc1cnc2nccn2c1 ZINC000055211252 431978467 /nfs/dbraw/zinc/97/84/67/431978467.db2.gz HPJRIOMVGXDNNB-QGZVFWFLSA-N 0 1 318.424 3.382 50 30 DGEAMN N#Cc1ccc(CN2CCC[C@H]2CCCO)c(Br)c1 ZINC000096496391 431954415 /nfs/dbraw/zinc/95/44/15/431954415.db2.gz QKMGVNDXEOUCNN-AWEZNQCLSA-N 0 1 323.234 3.058 50 30 DGEAMN Cc1csc(C(C#N)C(=O)c2ccccc2-c2nc(C)no2)n1 ZINC000097055630 431958570 /nfs/dbraw/zinc/95/85/70/431958570.db2.gz DEKOGEAHVGCPQK-CYBMUJFWSA-N 0 1 324.365 3.300 50 30 DGEAMN CN(CCn1cccn1)Cc1ccc(-c2ccccc2C#N)o1 ZINC000215945814 432647564 /nfs/dbraw/zinc/64/75/64/432647564.db2.gz JAFZXFJWLOCTFN-UHFFFAOYSA-N 0 1 306.369 3.147 50 30 DGEAMN Cc1n[nH]c(C(F)F)c1NC(=O)c1cn(C2CC2)c(C)cc1=O ZINC000329319819 434394407 /nfs/dbraw/zinc/39/44/07/434394407.db2.gz DSYHNOVOTKOLCG-UHFFFAOYSA-N 0 1 322.315 3.097 50 30 DGEAMN CCCCCCCC(=O)N1CCC(N2CCOC[C@@H]2C)CC1 ZINC000408517280 434584073 /nfs/dbraw/zinc/58/40/73/434584073.db2.gz FMUKPCDQHOLKMZ-INIZCTEOSA-N 0 1 310.482 3.059 50 30 DGEAMN COc1ccc2nc(C(=O)C(C#N)c3ccc(F)cn3)ccc2c1 ZINC000091698026 545838781 /nfs/dbraw/zinc/83/87/81/545838781.db2.gz XGJCUINRAHMRGW-AWEZNQCLSA-N 0 1 321.311 3.268 50 30 DGEAMN COc1ccc2nc(C(=O)[C@@H](C#N)c3ccc(F)cn3)ccc2c1 ZINC000091698026 545838791 /nfs/dbraw/zinc/83/87/91/545838791.db2.gz XGJCUINRAHMRGW-AWEZNQCLSA-N 0 1 321.311 3.268 50 30 DGEAMN