smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(-c3nc4ccccc4s3)c2)c1 ZINC000004737651 204070232 /nfs/dbraw/zinc/07/02/32/204070232.db2.gz XJYHXNNCPAQMMA-CIAFOILYSA-N 0 2 375.409 5.328 50 30 GKEALN Oc1c(Cl)cc(Cl)cc1C=Nc1ccc2nc(-c3ccccc3)[nH]c2c1 ZINC000001434935 206381412 /nfs/dbraw/zinc/38/14/12/206381412.db2.gz XIPXWUGPSHEORL-FOKLQQMPSA-N 0 2 382.250 5.993 50 30 GKEALN CCCCCCCCCCCCCCCCCCc1c(O)[nH]c(=S)[nH]c1=O ZINC000100724842 519994683 /nfs/dbraw/zinc/99/46/83/519994683.db2.gz JCGYZANVRACSRZ-UHFFFAOYSA-N 0 2 396.641 5.785 50 30 GKEALN CCCCCCCCCCCCCCCCCCn1c(O)cc(=O)[nH]c1=O ZINC000100037913 519995498 /nfs/dbraw/zinc/99/54/98/519995498.db2.gz HILVXHXQAMOFJV-UHFFFAOYSA-N 0 2 380.573 5.716 50 30 GKEALN CCCCCCCCCCCCCCCCCCn1c(=O)cc(O)[nH]c1=O ZINC000100037913 519995508 /nfs/dbraw/zinc/99/55/08/519995508.db2.gz HILVXHXQAMOFJV-UHFFFAOYSA-N 0 2 380.573 5.716 50 30 GKEALN CCCCCCCCOc1ccc(-c2ccc(C(O)=CC(C)=O)cc2)cc1F ZINC000103012897 520041069 /nfs/dbraw/zinc/04/10/69/520041069.db2.gz IFJJCNFOIPVDPQ-UHFFFAOYSA-N 0 2 384.491 6.394 50 30 GKEALN CCCC[C@@]12CCC(C(=O)c3ccccc3F)C(O)=C1C(=O)c1ccccc1O2 ZINC000102979708 521122777 /nfs/dbraw/zinc/12/27/77/521122777.db2.gz UWAGNZXVKTWZGB-VKCJIPKCSA-N 0 2 394.442 5.905 50 30 GKEALN CCc1ccc2c(c1)C(=NNc1nc(-c3ccc(Cl)cc3)c(C)s1)C(=O)N2 ZINC000013857154 524058801 /nfs/dbraw/zinc/05/88/01/524058801.db2.gz RLFZABXSYFOWBS-UHFFFAOYSA-N 0 2 396.903 5.103 50 30 GKEALN Cc1[nH]c2ccccc2c1C(=O)[C@H](C#N)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000071810550 525442083 /nfs/dbraw/zinc/44/20/83/525442083.db2.gz FVUNBNGPEMZTBW-ZDUSSCGKSA-N 0 2 399.397 5.595 50 30 GKEALN N#C[C@H](C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1)c1nc(-c2c(F)cccc2F)cs1 ZINC000067801435 526507677 /nfs/dbraw/zinc/50/76/77/526507677.db2.gz OYIWMDPQYMJBHT-RBSFLKMASA-N 0 2 398.409 5.207 50 30 GKEALN N#CC(C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1)c1nc(-c2c(F)cccc2F)cs1 ZINC000067801435 526507689 /nfs/dbraw/zinc/50/76/89/526507689.db2.gz OYIWMDPQYMJBHT-RBSFLKMASA-N 0 2 398.409 5.207 50 30 GKEALN N#C[C@H](C(=O)[C@@H]1C[C@@H]1c1ccccc1F)c1nc(-c2c(F)cccc2F)cs1 ZINC000068349365 526507909 /nfs/dbraw/zinc/50/79/09/526507909.db2.gz CBNMIMUINOTILX-MGPQQGTHSA-N 0 2 398.409 5.207 50 30 GKEALN N#CC(C(=O)[C@@H]1C[C@@H]1c1ccccc1F)c1nc(-c2c(F)cccc2F)cs1 ZINC000068349365 526507918 /nfs/dbraw/zinc/50/79/18/526507918.db2.gz CBNMIMUINOTILX-MGPQQGTHSA-N 0 2 398.409 5.207 50 30 GKEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2c3c(cccc31)CC2 ZINC000003022837 570326577 /nfs/dbraw/zinc/32/65/77/570326577.db2.gz JFIDYPJXQYNSMM-AUEPDCJTSA-N 0 2 380.831 5.573 50 30 GKEALN O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccccc2O)c1O ZINC000005173331 570491881 /nfs/dbraw/zinc/49/18/81/570491881.db2.gz KKHAMMKRTFZBPO-WSDLNYQXSA-N 0 2 382.803 5.001 50 30 GKEALN O=C(C(=CNc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1cccs1 ZINC000100862368 570777112 /nfs/dbraw/zinc/77/71/12/570777112.db2.gz UMHANRAMWJCWNG-FLIBITNWSA-N 0 2 393.308 5.077 50 30 GKEALN Cc1cc(C)c(C(=O)C=C(O)C(=O)C=C(O)c2c(C)cc(C)cc2C)c(C)c1 ZINC000101081698 570795813 /nfs/dbraw/zinc/79/58/13/570795813.db2.gz PVMGELZLIPXBNG-AYKLPDECSA-N 0 2 378.468 5.487 50 30 GKEALN N#Cc1c(N=Cc2cc(Cl)cc(Cl)c2O)sc2c1C1CCN2CC1 ZINC000252477164 570965319 /nfs/dbraw/zinc/96/53/19/570965319.db2.gz JIBMKRBVTZATBB-UHFFFAOYSA-N 0 2 378.284 5.080 50 30 GKEALN Cc1cc(C)cc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])ccc4O)ccc3o2)c1 ZINC000004754983 570966795 /nfs/dbraw/zinc/96/67/95/570966795.db2.gz KCLODWDRKALKKQ-FSJBWODESA-N 0 2 387.395 5.476 50 30 GKEALN O=[N+]([O-])c1cccc(C=Nc2ccc(-c3nc4ccccc4s3)cc2)c1O ZINC000252601783 571005582 /nfs/dbraw/zinc/00/55/82/571005582.db2.gz FDEMMQUETXPTBS-UHFFFAOYSA-N 0 2 375.409 5.328 50 30 GKEALN N#C[C@@H](C(=O)c1cc2c(s1)CCCCC2)c1ncc(C(F)(F)F)cc1Cl ZINC000084338475 571014221 /nfs/dbraw/zinc/01/42/21/571014221.db2.gz MHEPKPYFZOWRET-GFCCVEGCSA-N 0 2 398.837 5.574 50 30 GKEALN CCC(=Nc1ccc(Br)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000252616583 571018311 /nfs/dbraw/zinc/01/83/11/571018311.db2.gz KBHTTWOESBIHCL-UHFFFAOYSA-N 0 2 384.277 5.180 50 30 GKEALN CCC(=Nc1ccc(Br)cc1)C1C(=O)N(c2ccccc2)N=C1C ZINC000252616583 571018312 /nfs/dbraw/zinc/01/83/12/571018312.db2.gz KBHTTWOESBIHCL-UHFFFAOYSA-N 0 2 384.277 5.180 50 30 GKEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1cc(C(C)(C)C)ccc1O ZINC000001958443 209344045 /nfs/dbraw/zinc/34/40/45/209344045.db2.gz NCRSJAXBJILNBJ-ZVBGSRNCSA-N 0 2 376.840 5.324 50 30 GKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4cccc(Cl)c4)nc3c2)c1 ZINC000004405353 204044284 /nfs/dbraw/zinc/04/42/84/204044284.db2.gz MCRWLVGKASSDJF-SSDVNMTOSA-N 0 2 393.786 5.513 50 30 GKEALN C=CCn1c(=O)c2ccc(C(=O)Nc3ccc([C@H](C)CC)cc3)cc2[nH]c1=S ZINC000012610076 519161091 /nfs/dbraw/zinc/16/10/91/519161091.db2.gz UQNVNAITFQNMCG-CQSZACIVSA-N 0 2 393.512 5.011 50 30 GKEALN CCCCCCCCCCCCCCCC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000072399950 519990155 /nfs/dbraw/zinc/99/01/55/519990155.db2.gz OXIUBIYNTOOVQI-UHFFFAOYSA-N 0 2 392.540 6.720 50 30 in-vitro GKEALN CCCCCCCCCOc1ccc(-c2ccc(C(O)=CC(C)=O)cc2)cc1 ZINC000103008870 520029001 /nfs/dbraw/zinc/02/90/01/520029001.db2.gz NVVPOLSXUOSAGU-UHFFFAOYSA-N 0 2 380.528 6.645 50 30 GKEALN CCCCCCCCOc1cc(O)c2c(c1)occ(-c1ccc(O)cc1)c2=O ZINC000103260163 520042090 /nfs/dbraw/zinc/04/20/90/520042090.db2.gz XZBXBDAZLUGVPA-UHFFFAOYSA-N 0 2 382.456 5.611 50 30 GKEALN CCCC1=NN(c2nc3ccccc3s2)C(=O)C1C(C)=Nc1ccc(C)cc1 ZINC000103342068 521557252 /nfs/dbraw/zinc/55/72/52/521557252.db2.gz HQGGNMQLMFTNKK-HZHRSRAPSA-N 0 2 390.512 5.589 50 30 GKEALN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(C)cc1 ZINC000103342068 521557259 /nfs/dbraw/zinc/55/72/59/521557259.db2.gz HQGGNMQLMFTNKK-HZHRSRAPSA-N 0 2 390.512 5.589 50 30 GKEALN Cc1[nH]c2ccccc2c1C(=O)[C@@H](C#N)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000071810549 525438363 /nfs/dbraw/zinc/43/83/63/525438363.db2.gz FVUNBNGPEMZTBW-CYBMUJFWSA-N 0 2 399.397 5.595 50 30 GKEALN Cn1c2ccccc2nc1[C@@H](C#N)C(=O)[C@H](Sc1ccccc1)c1ccccc1 ZINC000006567057 527117954 /nfs/dbraw/zinc/11/79/54/527117954.db2.gz QRPPVVILVWRKMT-WMZHIEFXSA-N 0 2 397.503 5.283 50 30 GKEALN Oc1c(Cl)cc(Cl)cc1/C=N/c1nc(-c2ccc3ccccc3c2)cs1 ZINC000003126653 570329731 /nfs/dbraw/zinc/32/97/31/570329731.db2.gz IKRWIBUOFJWQPB-AUEPDCJTSA-N 0 2 399.302 6.726 50 30 GKEALN Cc1c(C#N)c(/N=C/c2cc(Cl)cc(Cl)c2O)sc1-c1ccccc1 ZINC000004377326 570372175 /nfs/dbraw/zinc/37/21/75/570372175.db2.gz VXHFSQKDNRAOTG-AUEPDCJTSA-N 0 2 387.291 6.358 50 30 GKEALN N#Cc1c(/N=C/c2cc(Cl)cc(Cl)c2O)sc2c1C1CCN2CC1 ZINC000000952801 570737561 /nfs/dbraw/zinc/73/75/61/570737561.db2.gz JIBMKRBVTZATBB-ODCIPOBUSA-N 0 2 378.284 5.080 50 30 GKEALN CCCC[C@@]12CCC(C(=O)c3ccccc3F)C(O)=C1C(=O)c1ccccc1O2 ZINC000103811182 570889572 /nfs/dbraw/zinc/88/95/72/570889572.db2.gz UWAGNZXVKTWZGB-FGNRIPBJSA-N 0 2 394.442 5.905 50 30 GKEALN Oc1ccc(N=Cc2cc(Cl)cc(Cl)c2O)cc1-c1nc2ccccc2o1 ZINC000252613251 571016051 /nfs/dbraw/zinc/01/60/51/571016051.db2.gz IZYDLQVCFGHTAI-UHFFFAOYSA-N 0 2 399.233 5.963 50 30 GKEALN Oc1c(Cl)cc(Cl)cc1CN=Nc1ncnc2sc3c(c21)CCCC3 ZINC000252620595 571026785 /nfs/dbraw/zinc/02/67/85/571026785.db2.gz MHNMUYLLTIZKIE-UHFFFAOYSA-N 0 2 393.299 5.029 50 30 GKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1F ZINC000001219355 212230741 /nfs/dbraw/zinc/23/07/41/212230741.db2.gz QIZMSIZOKPIPBG-TVXVBNPNSA-N 0 2 399.421 5.008 50 30 GKEALN CCCN1C(=O)/C(=C\c2cc(Cl)ccc2OC)S/C1=N/c1ccccc1 ZINC000004544181 204052520 /nfs/dbraw/zinc/05/25/20/204052520.db2.gz AZDMXYVIMIMKPS-OUUNKBNMSA-N 0 2 386.904 5.363 50 30 GKEALN C=CCn1c(C)cc(C(=O)C(C#N)=C(O)c2cc3c(ccc4ccccc34)[nH]2)c1C ZINC000101351868 519171565 /nfs/dbraw/zinc/17/15/65/519171565.db2.gz BELUZYPYTFXHRS-OAQYLSRUSA-N 0 2 395.462 5.131 50 30 GKEALN CCc1ccc2oc(-c3cc(/N=C/c4cccc(OC)c4O)ccc3O)nc2c1 ZINC000013739138 524061094 /nfs/dbraw/zinc/06/10/94/524061094.db2.gz IAHSRJQCARUBRI-ZMOGYAJESA-N 0 2 388.423 5.228 50 30 GKEALN O=C1CCCC2=C1[C@@H](c1cc([N+](=O)[O-])ccc1O)Nc1ccc3ccccc3c12 ZINC000036026133 526966963 /nfs/dbraw/zinc/96/69/63/526966963.db2.gz YWSSQURAEFXLIQ-HSZRJFAPSA-N 0 2 386.407 5.127 50 30 GKEALN Oc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1-c1nc2ccccc2o1 ZINC000000712054 570219295 /nfs/dbraw/zinc/21/92/95/570219295.db2.gz IZYDLQVCFGHTAI-AUEPDCJTSA-N 0 2 399.233 5.963 50 30 GKEALN Cc1ccc(/C(COc2ccc3c(c2)oc(=O)cc3-c2ccccc2)=N\O)cc1 ZINC000004877697 570353314 /nfs/dbraw/zinc/35/33/14/570353314.db2.gz WRLBBFUHVLGWIG-LVWGJNHUSA-N 0 2 385.419 5.026 50 30 biogenic GKEALN Cc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c(O)c1 ZINC000005173337 570492054 /nfs/dbraw/zinc/49/20/54/570492054.db2.gz PGCCBECMXDQXGR-FSJBWODESA-N 0 2 396.830 5.309 50 30 GKEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc(Br)cc1 ZINC000003115500 570494509 /nfs/dbraw/zinc/49/45/09/570494509.db2.gz UJDJVZHPRSJISD-CNHKJKLMSA-N 0 2 383.629 5.084 50 30 GKEALN O=[N+]([O-])c1cccc(/C=N/c2ccc(O)c(-c3nc4ccccc4s3)c2)c1O ZINC000033151436 570828610 /nfs/dbraw/zinc/82/86/10/570828610.db2.gz SMAHWWWUHZBGIN-SRZZPIQSSA-N 0 2 391.408 5.033 50 30 GKEALN CCn1cc([C@H](C(=C(O)c2ccccc2)[N+](=O)[O-])c2ccccc2)c2ccccc21 ZINC000004812426 570999305 /nfs/dbraw/zinc/99/93/05/570999305.db2.gz WKAMWHBBSVNVKS-DNQXCXABSA-N 0 2 398.462 5.321 50 30 GKEALN N#C[C@H](C(=O)c1cc2c(s1)CCC2)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000084452333 571018415 /nfs/dbraw/zinc/01/84/15/571018415.db2.gz KELAXFHTDVOEHK-LLVKDONJSA-N 0 2 392.427 5.355 50 30 GKEALN N#CC(C(=O)c1cc2c(s1)CCC2)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000084452333 571018417 /nfs/dbraw/zinc/01/84/17/571018417.db2.gz KELAXFHTDVOEHK-LLVKDONJSA-N 0 2 392.427 5.355 50 30 GKEALN Cc1cc2nc(-c3cccc(/N=C/c4cc([N+](=O)[O-])ccc4O)c3)oc2cc1C ZINC000003169493 209414145 /nfs/dbraw/zinc/41/41/45/209414145.db2.gz FQQZJHBNFMQWLR-FSJBWODESA-N 0 2 387.395 5.476 50 30 GKEALN Cc1cccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3cccc(C)c3)C2=O)c1 ZINC000004547612 204052051 /nfs/dbraw/zinc/05/20/51/204052051.db2.gz YVZLUQZOXORMRT-CTVDDJEBSA-N 0 2 393.530 5.855 50 30 GKEALN Cc1ccc2nc(-c3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3)sc2c1 ZINC000001883462 206393339 /nfs/dbraw/zinc/39/33/39/206393339.db2.gz INCFCBPGHXKSHD-WSDLNYQXSA-N 0 2 389.436 5.636 50 30 GKEALN C=CCn1c(C)cc(C(=O)C(C#N)=C(O)c2cc3c(ccc4ccccc34)[nH]2)c1C ZINC000101351870 519170602 /nfs/dbraw/zinc/17/06/02/519170602.db2.gz BELUZYPYTFXHRS-NRFANRHFSA-N 0 2 395.462 5.131 50 30 GKEALN CCCCCCCCCCCCCCCCCC(=O)C=C(O)c1ccccc1 ZINC000085772987 519991273 /nfs/dbraw/zinc/99/12/73/519991273.db2.gz LRQGFQDEQPZDQC-UHFFFAOYSA-N 0 2 386.620 8.090 50 30 endogenous,in-man GKEALN CCC(=Nc1ccc(Br)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000102442985 520180292 /nfs/dbraw/zinc/18/02/92/520180292.db2.gz KBHTTWOESBIHCL-HEHNFIMWSA-N 0 2 384.277 5.180 50 30 GKEALN CCC(=Nc1ccc(Br)cc1)C1C(=O)N(c2ccccc2)N=C1C ZINC000102442985 520180299 /nfs/dbraw/zinc/18/02/99/520180299.db2.gz KBHTTWOESBIHCL-HEHNFIMWSA-N 0 2 384.277 5.180 50 30 GKEALN CCCC[C@]12CCC(C(=O)c3ccccc3F)C(O)=C1C(=O)c1ccccc1O2 ZINC000102979710 521256275 /nfs/dbraw/zinc/25/62/75/521256275.db2.gz UWAGNZXVKTWZGB-DEZPSGRBSA-N 0 2 394.442 5.905 50 30 GKEALN Cc1cc2nc(-c3cc(/N=C/c4cc(Cl)ccc4O)ccc3O)oc2cc1C ZINC000005541730 525667134 /nfs/dbraw/zinc/66/71/34/525667134.db2.gz LEVXBCOMVDXXFH-BHGWPJFGSA-N 0 2 392.842 5.927 50 30 GKEALN N#CC(C(=O)c1sc2ccccc2c1Cl)c1nc(-c2ccccn2)cs1 ZINC000048344030 526495176 /nfs/dbraw/zinc/49/51/76/526495176.db2.gz OHWXENQJYRNSRE-LBPRGKRZSA-N 0 2 395.896 5.563 50 30 GKEALN N#C[C@H](C(=O)Cc1c(F)cccc1Cl)c1nc2cc(Cl)ccc2s1 ZINC000097159066 526505533 /nfs/dbraw/zinc/50/55/33/526505533.db2.gz DSKPYPPICDTKIN-LLVKDONJSA-N 0 2 379.243 5.161 50 30 GKEALN N#CC(C(=O)Cc1c(F)cccc1Cl)c1nc2cc(Cl)ccc2s1 ZINC000097159066 526505534 /nfs/dbraw/zinc/50/55/34/526505534.db2.gz DSKPYPPICDTKIN-LLVKDONJSA-N 0 2 379.243 5.161 50 30 GKEALN N#C[C@H](C(=O)[C@@H]1C[C@H]1c1ccccc1F)c1nc(-c2c(F)cccc2F)cs1 ZINC000068349362 526507608 /nfs/dbraw/zinc/50/76/08/526507608.db2.gz CBNMIMUINOTILX-BFHYXJOUSA-N 0 2 398.409 5.207 50 30 GKEALN N#CC(C(=O)[C@@H]1C[C@H]1c1ccccc1F)c1nc(-c2c(F)cccc2F)cs1 ZINC000068349362 526507616 /nfs/dbraw/zinc/50/76/16/526507616.db2.gz CBNMIMUINOTILX-BFHYXJOUSA-N 0 2 398.409 5.207 50 30 GKEALN N#C[C@H](C(=O)[C@H]1C[C@@H]1c1cccc(F)c1)c1nc(-c2c(F)cccc2F)cs1 ZINC000067801423 526507633 /nfs/dbraw/zinc/50/76/33/526507633.db2.gz OYIWMDPQYMJBHT-QLFBSQMISA-N 0 2 398.409 5.207 50 30 GKEALN N#CC(C(=O)[C@H]1C[C@@H]1c1cccc(F)c1)c1nc(-c2c(F)cccc2F)cs1 ZINC000067801423 526507638 /nfs/dbraw/zinc/50/76/38/526507638.db2.gz OYIWMDPQYMJBHT-QLFBSQMISA-N 0 2 398.409 5.207 50 30 GKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000102889076 526956333 /nfs/dbraw/zinc/95/63/33/526956333.db2.gz CKWXBRIQICOTIP-VCLBYKBQSA-N 0 2 399.421 5.008 50 30 GKEALN Cn1c2ccccc2nc1[C@H](C#N)C(=O)[C@H](Sc1ccccc1)c1ccccc1 ZINC000006567056 527117208 /nfs/dbraw/zinc/11/72/08/527117208.db2.gz QRPPVVILVWRKMT-AUSIDOKSSA-N 0 2 397.503 5.283 50 30 GKEALN Cc1ccc(C(=O)/C=C/c2cc(Br)c(O)c(Br)c2)cc1 ZINC000005832518 570220020 /nfs/dbraw/zinc/22/00/20/570220020.db2.gz QTVKFILVEYSDPM-QPJJXVBHSA-N 0 2 396.078 5.122 50 30 GKEALN Cc1cc2nc(-c3cccc(/N=C/c4cccc([N+](=O)[O-])c4O)c3)oc2cc1C ZINC000004372931 570372211 /nfs/dbraw/zinc/37/22/11/570372211.db2.gz LHGKSRWSCCIPPK-FSJBWODESA-N 0 2 387.395 5.476 50 30 GKEALN O=[N+]([O-])c1cccc(/C=N\c2ccc(O)c(-c3nc4ccccc4s3)c2)c1O ZINC000005380031 570566405 /nfs/dbraw/zinc/56/64/05/570566405.db2.gz SMAHWWWUHZBGIN-NHDPSOOVSA-N 0 2 391.408 5.033 50 30 GKEALN Cc1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc2nc(-c3ccc(F)cc3)oc21 ZINC000102414076 570847709 /nfs/dbraw/zinc/84/77/09/570847709.db2.gz GAMXTAFUOPUWSY-FOKLQQMPSA-N 0 2 391.358 5.307 50 30 GKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4ccccc4Cl)nc3c2)c1 ZINC000004811498 570998496 /nfs/dbraw/zinc/99/84/96/570998496.db2.gz FXIMMFDXRMXALQ-SSDVNMTOSA-N 0 2 393.786 5.513 50 30 GKEALN N#Cc1c2c(sc1/N=C/c1cc(Br)cc(Cl)c1O)CCCC2 ZINC000000858071 212189766 /nfs/dbraw/zinc/18/97/66/212189766.db2.gz QAGVQDJHPSOYPK-DNTJNYDQSA-N 0 2 395.709 5.371 50 30 GKEALN CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(C(C)(C)C)cc(Cl)c2O)c1O 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