smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1C[C@@H]2[C@H](C[C@@H]1OC(=O)NC(=O)C[NH+]1CCCCC1)C2(C)C ZINC000230053633 398355704 /nfs/dbraw/zinc/35/57/04/398355704.db2.gz HDJPSKKYTOTTMY-ILXRZTDVSA-N 1 0 320.433 2.716 50 30 DFEARO C[C@H]1C[N@H+](CCC(=O)N(C)CCC#N)CC[C@@H]1c1ccccc1 ZINC000092797871 185342174 /nfs/dbraw/zinc/34/21/74/185342174.db2.gz DFGAAUPAQNQDCT-WMZOPIPTSA-N 1 0 313.445 2.874 50 30 DFEARO C=CC[NH+]1CCC(NC(=O)N[C@H]2CCCC[C@H]2SC)CC1 ZINC000095399914 185353918 /nfs/dbraw/zinc/35/39/18/185353918.db2.gz QDTQSKMZUAPDIA-LSDHHAIUSA-N 1 0 311.495 2.610 50 30 DFEARO CN1CC[C@@H](C[NH2+]Cc2cc(C#N)cs2)[C@@H]1c1cccnc1 ZINC000328638146 529794047 /nfs/dbraw/zinc/79/40/47/529794047.db2.gz OYSKGWGUIFPTOA-RDJZCZTQSA-N 1 0 312.442 2.797 50 30 DFEARO CNC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H]1CCO[C@@H]1C(C)C ZINC000328623409 398566333 /nfs/dbraw/zinc/56/63/33/398566333.db2.gz JCBAKJCUUBCPES-IXDOHACOSA-N 1 0 304.434 2.835 50 30 DFEARO C[C@@H](OCC1CC1)C(=O)NC[C@@H]1CC[N@H+](C)[C@H]1c1cccnc1 ZINC000328636838 398569092 /nfs/dbraw/zinc/56/90/92/398569092.db2.gz VRPRLLWUTAIVFE-COXVUDFISA-N 1 0 317.433 2.846 50 30 DFEARO COc1ccc2c(ccc[n+]2CC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000002532647 180932523 /nfs/dbraw/zinc/93/25/23/180932523.db2.gz YJDXNKGWDGNEIA-UHFFFAOYSA-N 1 0 323.328 2.927 50 30 DFEARO C=CC[NH+]=C(NCc1ccccn1)N[C@H]1CCOc2ccccc21 ZINC000073807017 398701945 /nfs/dbraw/zinc/70/19/45/398701945.db2.gz RTFPPJKZCMOPIZ-KRWDZBQOSA-N 1 0 322.412 2.827 50 30 DFEARO CCS[C@@H]1CC[C@H]([N@H+](C)CC(=O)N[C@](C)(C#N)C(C)C)C1 ZINC000110642175 398722283 /nfs/dbraw/zinc/72/22/83/398722283.db2.gz NUYVRXUXXPDSAB-SQWLQELKSA-N 1 0 311.495 2.647 50 30 DFEARO CC1(C)C/C(=N\O)[C@H]([C@@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)[NH2+]1 ZINC000004785975 181152373 /nfs/dbraw/zinc/15/23/73/181152373.db2.gz RPUNRBFUGUBOBN-BDBQSGOASA-N 1 0 321.377 2.625 50 30 DFEARO C[NH+](C)CCN(C(=O)Nc1ccc(C#N)cc1)C1CCCC1 ZINC000075572654 398811203 /nfs/dbraw/zinc/81/12/03/398811203.db2.gz ZUPBYSMCMYMAPH-UHFFFAOYSA-N 1 0 300.406 2.896 50 30 DFEARO N#Cc1ccccc1OCC[N@H+]1CCC[C@@H]1[C@H]1CCCC[C@@H]1O ZINC000281574256 216393884 /nfs/dbraw/zinc/39/38/84/216393884.db2.gz ZGEMUOAQINGELQ-KURKYZTESA-N 1 0 314.429 2.953 50 30 DFEARO C#CCOC[C@H](O)C[N@H+](Cc1ccc(F)cc1F)[C@@H](C)CC ZINC000169678899 398997213 /nfs/dbraw/zinc/99/72/13/398997213.db2.gz PTPIWXXXWKNMNX-XJKSGUPXSA-N 1 0 311.372 2.576 50 30 DFEARO C[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)CC[C@@]1(O)C1CCOCC1 ZINC000091445137 193057280 /nfs/dbraw/zinc/05/72/80/193057280.db2.gz YLJRCOAJPHKOTO-BEFAXECRSA-N 1 0 314.429 2.558 50 30 DFEARO COCCn1ccnc1[C@@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000091587258 193076186 /nfs/dbraw/zinc/07/61/86/193076186.db2.gz UKUHIILVPNBVMZ-GOSISDBHSA-N 1 0 324.428 2.781 50 30 DFEARO N#Cc1ccc(CN2CC[NH+](C3Cc4ccccc4C3)CC2)cc1 ZINC000214983236 201448317 /nfs/dbraw/zinc/44/83/17/201448317.db2.gz XNBDVLGQYBYYLP-UHFFFAOYSA-N 1 0 317.436 2.843 50 30 DFEARO Cc1ccc2nc(C3C(O)=CN(C4CCCCC4)C3=[NH2+])[nH]c2c1 ZINC000007995057 181517209 /nfs/dbraw/zinc/51/72/09/181517209.db2.gz LTBWYRIPESKIGU-UHFFFAOYSA-N 1 0 310.401 2.716 50 30 DFEARO CC1(C)C/C(=N\O)[C@@H]([C@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)[NH2+]1 ZINC000012384125 181754912 /nfs/dbraw/zinc/75/49/12/181754912.db2.gz RPUNRBFUGUBOBN-CKWOQFDWSA-N 1 0 321.377 2.625 50 30 DFEARO Cc1ccc(C2[N+](=O)[C@@]3(CCCCC/C3=N\O)N(O)C2(C)C)o1 ZINC000013154501 181834462 /nfs/dbraw/zinc/83/44/62/181834462.db2.gz LNZWGXVWXZVQRJ-YKBBIGDRSA-N 1 0 321.377 2.861 50 30 DFEARO [NH2+]=C(Nc1ccc(F)cc1)Nc1nc(-c2ccccc2)cc(=O)[nH]1 ZINC000020081961 182185052 /nfs/dbraw/zinc/18/50/52/182185052.db2.gz RZVIOCVFJFJMBT-UHFFFAOYSA-N 1 0 323.331 2.634 50 30 DFEARO N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CC[NH2+]CC1 ZINC000021799571 182290788 /nfs/dbraw/zinc/29/07/88/182290788.db2.gz UMJFRJXTSRGIOF-ZZXKWVIFSA-N 1 0 314.776 2.780 50 30 DFEARO N#Cc1cccc(C[NH2+][C@@H](CN2CCOCC2)c2ccccc2)c1 ZINC000022817953 182336216 /nfs/dbraw/zinc/33/62/16/182336216.db2.gz BNDQKNGRBJMFHW-FQEVSTJZSA-N 1 0 321.424 2.721 50 30 DFEARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)Nc1ccc(C#N)cc1 ZINC000024571051 182384257 /nfs/dbraw/zinc/38/42/57/182384257.db2.gz XWBAVFBEXLYHFK-CQSZACIVSA-N 1 0 300.406 2.944 50 30 DFEARO N#Cc1cccc(C[NH2+]CC2(N3CCOCC3)CCCCC2)c1 ZINC000048354766 183649486 /nfs/dbraw/zinc/64/94/86/183649486.db2.gz KVZIPODNZGKJJC-UHFFFAOYSA-N 1 0 313.445 2.683 50 30 DFEARO C=C(C)COc1ccccc1C[NH2+][C@@H](Cc1ccccc1)C(N)=O ZINC000055060812 542453305 /nfs/dbraw/zinc/45/33/05/542453305.db2.gz XZJVLLNQQWZMGQ-SFHVURJKSA-N 1 0 324.424 2.828 50 30 DFEARO C#CCOc1ccccc1NC(=O)N(C)CCC[NH+]1CCCC1 ZINC000281880941 257237568 /nfs/dbraw/zinc/23/75/68/257237568.db2.gz GFTBGVUHGGLQRU-UHFFFAOYSA-N 1 0 315.417 2.648 50 30 DFEARO N#Cc1cccc(C[NH2+]C[C@@H]2CN(Cc3ccccc3)CCO2)c1 ZINC000011049313 257253979 /nfs/dbraw/zinc/25/39/79/257253979.db2.gz JGZBBQLVJISWLC-HXUWFJFHSA-N 1 0 321.424 2.549 50 30 DFEARO CCCCCCCC(=O)N1CCC[C@H](C[N@@H+]2CC[C@H](O)C2)C1 ZINC000408517228 257255567 /nfs/dbraw/zinc/25/55/67/257255567.db2.gz CVVRNWLVUZJCDW-SJORKVTESA-N 1 0 310.482 2.652 50 30 DFEARO C[N@@H+]1CC[C@@H](CNC(=O)C[C@H]2CCCCO2)[C@@H]1c1cccnc1 ZINC000328635140 257263199 /nfs/dbraw/zinc/26/31/99/257263199.db2.gz UOJFRMCLYYDYJK-JZXOWHBKSA-N 1 0 317.433 2.990 50 30 DFEARO CC(=O)Nc1ccn([C@H]2CC[N@H+](Cc3c(C)noc3C)C2)n1 ZINC000328641833 257263466 /nfs/dbraw/zinc/26/34/66/257263466.db2.gz YBNRPBYEHCRMHN-ZDUSSCGKSA-N 1 0 303.366 2.543 50 30 DFEARO C[N@@H+]1CC[C@@H](CNC(=O)N[C@H]2C=CCCC2)[C@@H]1c1cccnc1 ZINC000328638422 257263787 /nfs/dbraw/zinc/26/37/87/257263787.db2.gz WIVYIWXHYKOAHD-ULQDDVLXSA-N 1 0 314.433 2.687 50 30 DFEARO COCCOCCNC(=O)CC[C@@H](c1ccccc1)[NH+](C)C ZINC000328592760 257264850 /nfs/dbraw/zinc/26/48/50/257264850.db2.gz MYPSFZOKKPQXJA-INIZCTEOSA-N 1 0 308.422 2.689 50 30 DFEARO CC[N@@H+]1CC[C@@H](N(C)Cc2cn3ccccc3c2C#N)[C@@H](C)C1 ZINC000245416448 146067750 /nfs/dbraw/zinc/06/77/50/146067750.db2.gz FDLFSIDFLHYGSS-MAUKXSAKSA-N 1 0 310.445 2.973 50 30 DFEARO CC(C)c1ccc(C#N)c(NCCC[N@@H+]2CCC[C@H](CO)C2)n1 ZINC000670434658 544039455 /nfs/dbraw/zinc/03/94/55/544039455.db2.gz SYQXCJSOVSTLMO-HNNXBMFYSA-N 1 0 316.449 2.583 50 30 DFEARO C=C(C)COc1ccccc1C[N@H+]1CC[C@@H](C(=O)NCC)C1 ZINC000055327954 425893029 /nfs/dbraw/zinc/89/30/29/425893029.db2.gz YQTUJFDFMBHXHJ-MRXNPFEDSA-N 1 0 302.418 2.600 50 30 DFEARO COc1ccc(CC(=[NH2+])NOC(=O)CCc2ccccc2)cc1 ZINC000004191753 425616423 /nfs/dbraw/zinc/61/64/23/425616423.db2.gz MACFUKCDJBOFMG-UHFFFAOYSA-N 1 0 312.369 2.896 50 30 DFEARO Cc1cc(C(O)=CONC(=[NH2+])c2ccccc2)c(C)n1C1CC1 ZINC000014234809 425768703 /nfs/dbraw/zinc/76/87/03/425768703.db2.gz ROJZYKUPEXOMBA-UHFFFAOYSA-N 1 0 311.385 2.960 50 30 DFEARO N#Cc1cccc(C(=O)NCCC[N@@H+]2CCc3ccccc3C2)c1 ZINC000032399333 425838611 /nfs/dbraw/zinc/83/86/11/425838611.db2.gz OFAIIGNNGCNJOP-UHFFFAOYSA-N 1 0 319.408 2.736 50 30 DFEARO C#CC[NH+]1CCC(C(=O)Nc2cccc(Br)c2)CC1 ZINC000048963101 425878023 /nfs/dbraw/zinc/87/80/23/425878023.db2.gz RFBAHXIYTPMHMI-UHFFFAOYSA-N 1 0 321.218 2.733 50 30 DFEARO C=C(C)C[NH+]1CCC(NC(=O)Nc2ccc3c(c2)CCO3)CC1 ZINC000071880036 425998604 /nfs/dbraw/zinc/99/86/04/425998604.db2.gz IQNRSQRFXAJAKW-UHFFFAOYSA-N 1 0 315.417 2.784 50 30 DFEARO CC[N@@H+]1CCC[C@H]1[C@@H]1CCCN1C(=O)C1(C#N)CCCCC1 ZINC000069536481 425946538 /nfs/dbraw/zinc/94/65/38/425946538.db2.gz HNGXHOJJHNKIRU-HOTGVXAUSA-N 1 0 303.450 2.936 50 30 DFEARO CC(=O)N1CCC[C@H]1[C@H]1CCC[N@@H+]1Cc1cc(C#N)ccc1F ZINC000069920253 425962487 /nfs/dbraw/zinc/96/24/87/425962487.db2.gz MLJLQACAJZVTMC-MSOLQXFVSA-N 1 0 315.392 2.673 50 30 DFEARO N#Cc1nccnc1Nc1cccc(C[NH+]2CCSCC2)c1 ZINC000069902644 425962586 /nfs/dbraw/zinc/96/25/86/425962586.db2.gz VVCSMLRFMIODLI-UHFFFAOYSA-N 1 0 311.414 2.641 50 30 DFEARO C[N@H+](CCCSCC#N)[C@H]1CCCN(c2ccccc2)C1=O ZINC000074991040 426060993 /nfs/dbraw/zinc/06/09/93/426060993.db2.gz ZFLDDLZLDBTNOZ-INIZCTEOSA-N 1 0 317.458 2.761 50 30 DFEARO C[C@@H]1C[N@H+](Cc2ccccn2)CC[C@@H]1Nc1ncccc1C#N ZINC000075140119 426064873 /nfs/dbraw/zinc/06/48/73/426064873.db2.gz XGGQGEOVFNGGCF-PBHICJAKSA-N 1 0 307.401 2.671 50 30 DFEARO N#Cc1nc2c(c(N3CC[NH2+]CC3)c1-c1ccccc1)CCCC2 ZINC000075283771 426068647 /nfs/dbraw/zinc/06/86/47/426068647.db2.gz PVUUMCFGYNZBLL-UHFFFAOYSA-N 1 0 318.424 2.909 50 30 DFEARO COc1ccc(CNC(=[NH2+])N(C)C2CC2)cc1OC1CCCC1 ZINC000170594102 426139203 /nfs/dbraw/zinc/13/92/03/426139203.db2.gz HDTZCWVANJNPJF-UHFFFAOYSA-N 1 0 317.433 2.926 50 30 DFEARO Cn1cc(C[C@H]2CC[N@H+](CCCOc3cccc(C#N)c3)C2)cn1 ZINC000089755589 426305694 /nfs/dbraw/zinc/30/56/94/426305694.db2.gz TVPZQLJDNSXRGU-QGZVFWFLSA-N 1 0 324.428 2.625 50 30 DFEARO COc1ccc(C#N)cc1C[N@@H+]1CCC[C@@H](Cc2nccn2C)C1 ZINC000090003616 426323627 /nfs/dbraw/zinc/32/36/27/426323627.db2.gz URZHCTXPPMWFHG-INIZCTEOSA-N 1 0 324.428 2.755 50 30 DFEARO C#CCOc1ccc(NC(=O)N(C)[C@@H]2CC[N@H+](C)[C@H](C)C2)cc1 ZINC000096434748 426423896 /nfs/dbraw/zinc/42/38/96/426423896.db2.gz IKTLSZDSUUJPLZ-GDBMZVCRSA-N 1 0 315.417 2.645 50 30 DFEARO COc1cccc([C@H]2C[C@H](O)CN2Cc2ccccc2C#N)c1 ZINC000225728353 426609440 /nfs/dbraw/zinc/60/94/40/426609440.db2.gz QDIDLWMTRPKQMY-PKOBYXMFSA-N 1 0 308.381 2.875 50 30 DFEARO C[C@H](c1cccc(C#N)c1)[N@@H+]1CCOCC2(CCOCC2)C1 ZINC000190016472 427000012 /nfs/dbraw/zinc/00/00/12/427000012.db2.gz UQOOQTRULZDDFY-OAHLLOKOSA-N 1 0 300.402 2.748 50 30 DFEARO N#CC[C@@H]1C[C@H]2[C@H](CCC[C@@H]2[NH2+]Cc2cccc3c2OCO3)O1 ZINC000253370130 427201919 /nfs/dbraw/zinc/20/19/19/427201919.db2.gz MJYFXYIOUYXKLN-WCVJEAGWSA-N 1 0 314.385 2.745 50 30 DFEARO CCS[C@@H]1CCCC[C@@H]1[NH2+][C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000225549503 280044843 /nfs/dbraw/zinc/04/48/43/280044843.db2.gz YYMJDBRZKGNWOR-XHSDSOJGSA-N 1 0 317.458 2.739 50 30 DFEARO Cc1c2c(n3c4ccccc4nc3c1C#N)N(CC[NH+](C)C)CC2 ZINC000004170429 301016031 /nfs/dbraw/zinc/01/60/31/301016031.db2.gz DJFHXCQDOPXQJX-UHFFFAOYSA-N 1 0 319.412 2.592 50 30 DFEARO COc1ccccc1[C@@H](O)C[NH2+]C1CC(C#N)(c2ccccc2)C1 ZINC000126115893 337415335 /nfs/dbraw/zinc/41/53/35/337415335.db2.gz KHNGWGJGOADTGK-IPCDKGFNSA-N 1 0 322.408 2.942 50 30 DFEARO C#CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1ccc(C)s1 ZINC000036101123 518312413 /nfs/dbraw/zinc/31/24/13/518312413.db2.gz AAJGCJLSLYAESX-OAHLLOKOSA-N 1 0 319.426 2.662 50 30 DFEARO C=CCn1cc(C[NH2+]CCn2nc(C)c(CC)c2C)c(C)n1 ZINC000055324829 519281032 /nfs/dbraw/zinc/28/10/32/519281032.db2.gz TTXSDAWRUBXYNJ-UHFFFAOYSA-N 1 0 301.438 2.543 50 30 DFEARO C=CCn1cc(C[NH2+]Cc2c(C)nn(CCC)c2C)c(C)n1 ZINC000055225906 519281122 /nfs/dbraw/zinc/28/11/22/519281122.db2.gz KUEBTZDJEYPTGW-UHFFFAOYSA-N 1 0 301.438 2.891 50 30 DFEARO CC[NH+]=C(NCc1cc(C)on1)N[C@@H](C)c1ccccc1OC ZINC000095397081 520203167 /nfs/dbraw/zinc/20/31/67/520203167.db2.gz KUYCGUMZQZGPIK-ZDUSSCGKSA-N 1 0 316.405 2.808 50 30 DFEARO COc1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1[N+](=O)[O-] ZINC000004831569 523593740 /nfs/dbraw/zinc/59/37/40/523593740.db2.gz BYVHHDRKOQTTGZ-UHFFFAOYSA-N 1 0 323.328 2.927 50 30 DFEARO Cc1ccsc1C[N@@H+](CCC(=O)N(CC#N)CC#N)C(C)C ZINC000058342391 525841686 /nfs/dbraw/zinc/84/16/86/525841686.db2.gz QSRKETAFYZWFQR-UHFFFAOYSA-N 1 0 318.446 2.533 50 30 DFEARO C[C@@H](C#N)CN(C)C(=O)[C@@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000058328709 526235163 /nfs/dbraw/zinc/23/51/63/526235163.db2.gz IFGDOGWWJWUJHQ-GOEBONIOSA-N 1 0 317.408 2.656 50 30 DFEARO O=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccccc1[N+](=O)[O-] ZINC000003121741 527196212 /nfs/dbraw/zinc/19/62/12/527196212.db2.gz AIIIFHNSUKAEGZ-UHFFFAOYSA-N 1 0 320.328 2.827 50 30 DFEARO CCn1cc([C@H]2OCCC[C@@H]2[NH2+]Cc2cc(C#N)cs2)cn1 ZINC000328622302 231253397 /nfs/dbraw/zinc/25/33/97/231253397.db2.gz BBXXLNVCKAYWBQ-JKSUJKDBSA-N 1 0 316.430 2.846 50 30 DFEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(O)cc21 ZINC000004626737 398349406 /nfs/dbraw/zinc/34/94/06/398349406.db2.gz VJFMSYZSFUWQPZ-HTLFUODRSA-N 1 0 310.397 2.870 50 30 DFEARO Cc1ncsc1CC[N@H+](C)CCOc1cccc(C#N)c1 ZINC000095399444 185353791 /nfs/dbraw/zinc/35/37/91/185353791.db2.gz BEDRDJZUMNJDAT-UHFFFAOYSA-N 1 0 301.415 2.877 50 30 DFEARO COC(=O)[C@](C)(C[NH2+][C@H]1CCC[C@@H](C#N)C1)c1ccccc1 ZINC000249037062 398411593 /nfs/dbraw/zinc/41/15/93/398411593.db2.gz SXJPNFLYRQIQCA-UWWQBHOKSA-N 1 0 300.402 2.789 50 30 DFEARO C#CCOc1ccc(C[NH2+]C2CCN(CC(F)F)CC2)cc1 ZINC000170626494 197795299 /nfs/dbraw/zinc/79/52/99/197795299.db2.gz PXZVMMJQEDYEPL-UHFFFAOYSA-N 1 0 308.372 2.518 50 30 DFEARO CC(=O)N[C@]1(c2noc(C)n2)CC[N@H+](C[C@@H]2CC=CCC2)C1 ZINC000328623126 398565908 /nfs/dbraw/zinc/56/59/08/398565908.db2.gz IWVRRNJAWBSDRG-GDBMZVCRSA-N 1 0 304.394 2.612 50 30 DFEARO N#Cc1cccnc1N[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000072426680 191162069 /nfs/dbraw/zinc/16/20/69/191162069.db2.gz LVAFDJVYISUHGX-GOSISDBHSA-N 1 0 318.424 2.997 50 30 DFEARO Cn1cc(C[NH+]2CCC([C@@H](O)Cc3ccccc3)CC2)cc1C#N ZINC000072462773 191172596 /nfs/dbraw/zinc/17/25/96/191172596.db2.gz GTZBSLKMRLKKRX-FQEVSTJZSA-N 1 0 323.440 2.712 50 30 DFEARO C#CCOC[C@H](O)C[N@H+](Cc1ccc(F)cc1F)[C@H](C)CC ZINC000105750610 398694397 /nfs/dbraw/zinc/69/43/97/398694397.db2.gz PTPIWXXXWKNMNX-CZUORRHYSA-N 1 0 311.372 2.576 50 30 DFEARO CC[N@@H+]1CCC[C@@H]1[C@H]1CCCN1C(=O)c1cccc(CC#N)c1 ZINC000106779502 398699344 /nfs/dbraw/zinc/69/93/44/398699344.db2.gz ZZSVVAPLSOEUIW-QZTJIDSGSA-N 1 0 311.429 2.842 50 30 DFEARO CCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1cccnc1 ZINC000004785777 181152635 /nfs/dbraw/zinc/15/26/35/181152635.db2.gz PLQQRZCLRZWSHP-NJPLLEPOSA-N 1 0 309.460 2.859 50 30 DFEARO CC(=O)c1cc[n+](CC(=O)c2ccc(Br)cc2)cc1 ZINC000005613431 181263934 /nfs/dbraw/zinc/26/39/34/181263934.db2.gz OLOGPPIFJOYKEL-UHFFFAOYSA-N 1 0 319.178 2.822 50 30 DFEARO N#Cc1cccc(Cl)c1N1CCC[N@@H+](C2CCOCC2)CC1 ZINC000078294911 283206562 /nfs/dbraw/zinc/20/65/62/283206562.db2.gz RMFVCINGMBAUOT-UHFFFAOYSA-N 1 0 319.836 2.903 50 30 DFEARO CC(=O)N1CCC([C@H]2CC[N@H+](Cc3ccccc3C#N)C2)CC1 ZINC000169781492 399000855 /nfs/dbraw/zinc/00/08/55/399000855.db2.gz OUDJECJRPDAZQZ-IBGZPJMESA-N 1 0 311.429 2.639 50 30 DFEARO C[NH+](C)C1CCN(c2cc(Br)ccc2C#N)CC1 ZINC000095081335 193418078 /nfs/dbraw/zinc/41/80/78/193418078.db2.gz XQZYVYQRTYYVLL-UHFFFAOYSA-N 1 0 308.223 2.851 50 30 DFEARO CCOc1ccccc1-c1c(C#N)c(N)nc2c1C[N@H+](C)CC2 ZINC000018241829 182100994 /nfs/dbraw/zinc/10/09/94/182100994.db2.gz FBPQUBQBXNJHET-UHFFFAOYSA-N 1 0 308.385 2.589 50 30 DFEARO OCCC#Cc1ccc(C[NH2+][C@@H]2COc3ccccc3C2)cc1 ZINC000020598502 182236579 /nfs/dbraw/zinc/23/65/79/182236579.db2.gz HNLHVEMZWRNYFD-IBGZPJMESA-N 1 0 307.393 2.514 50 30 DFEARO Cc1nnc(NC[C@H](c2cccs2)[NH+](C)C)c(C#N)c1C ZINC000024053563 182373855 /nfs/dbraw/zinc/37/38/55/182373855.db2.gz RQFCVNCSCJMEDI-CYBMUJFWSA-N 1 0 301.419 2.741 50 30 DFEARO Cn1ccnc1[C@H]([NH2+]Cc1ccc(C#N)cc1)C1CCOCC1 ZINC000284776408 218173839 /nfs/dbraw/zinc/17/38/39/218173839.db2.gz QAUNMPJDLZMHSU-QGZVFWFLSA-N 1 0 310.401 2.549 50 30 DFEARO CCOc1ccc(Oc2cc(CNC(NC)=[NH+]C)ccn2)cc1 ZINC000058289329 184100127 /nfs/dbraw/zinc/10/01/27/184100127.db2.gz WAFCPHILSWOUAZ-UHFFFAOYSA-N 1 0 314.389 2.567 50 30 DFEARO C#CC[NH+]1CCC(C(=O)N[C@@H](c2ccccc2)C(F)(F)F)CC1 ZINC000058290644 184100699 /nfs/dbraw/zinc/10/06/99/184100699.db2.gz KMGMXSFSUYYXRW-HNNXBMFYSA-N 1 0 324.346 2.751 50 30 DFEARO CN(Cc1cc(C#CCO)cs1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000065380897 184332151 /nfs/dbraw/zinc/33/21/51/184332151.db2.gz UZMUPGBLIZWHSO-UHFFFAOYSA-N 1 0 320.502 2.833 50 30 DFEARO Cc1nc(-c2ccc(C#CC(C)(C)O)o2)n(-c2cc[nH+]c(C)c2)n1 ZINC000065534865 184362296 /nfs/dbraw/zinc/36/22/96/184362296.db2.gz HSOKXJGGSYGWSE-UHFFFAOYSA-N 1 0 322.368 2.662 50 30 DFEARO Cc1ncc(C[N@@H+]2CC[C@@H](CNc3ncccc3C#N)C2)s1 ZINC000065496826 184355145 /nfs/dbraw/zinc/35/51/45/184355145.db2.gz GZJJFCYMYJYTIE-ZDUSSCGKSA-N 1 0 313.430 2.652 50 30 DFEARO COc1ccccc1N1CC[C@H]([NH2+]Cc2cccc(C#N)c2)C1 ZINC000154417266 196964270 /nfs/dbraw/zinc/96/42/70/196964270.db2.gz ZLEFUXINXNNETR-KRWDZBQOSA-N 1 0 307.397 2.935 50 30 DFEARO C[C@H](CNC(=O)Nc1ccc(C#N)cc1)[N@@H+]1CCCC[C@H]1C ZINC000252452561 256610963 /nfs/dbraw/zinc/61/09/63/256610963.db2.gz OWVLSYWOKFDDNO-ZIAGYGMSSA-N 1 0 300.406 2.943 50 30 DFEARO Cc1ccc(NC(=[NH2+])NC[C@](C)(O)c2ccsc2)cc1C ZINC000097012275 257272155 /nfs/dbraw/zinc/27/21/55/257272155.db2.gz QWJSQWLRHKJJOK-INIZCTEOSA-N 1 0 303.431 2.999 50 30 DFEARO CCCCCCCC(=O)N1CCC[C@H](C[N@@H+]2CC[C@@H](O)C2)C1 ZINC000408517226 257255427 /nfs/dbraw/zinc/25/54/27/257255427.db2.gz CVVRNWLVUZJCDW-IAGOWNOFSA-N 1 0 310.482 2.652 50 30 DFEARO CCCCOC[C@H]1C[C@@H](CC#CC[NH+]2CCCCC2)C(=O)O1 ZINC000001844061 257260628 /nfs/dbraw/zinc/26/06/28/257260628.db2.gz QQCMENZGCLCHOB-IAGOWNOFSA-N 1 0 307.434 2.614 50 30 DFEARO CCCCOC[C@@H]1C[C@H](CC#CC[NH+]2CCCCC2)C(=O)O1 ZINC000001844066 257260731 /nfs/dbraw/zinc/26/07/31/257260731.db2.gz QQCMENZGCLCHOB-IRXDYDNUSA-N 1 0 307.434 2.614 50 30 DFEARO Cc1ccc(C2[C@@H](C)N(O)[C@](C)(C(=O)c3ccccc3)[N+]2=O)cc1 ZINC000007813306 292090426 /nfs/dbraw/zinc/09/04/26/292090426.db2.gz PSJLXYQWUHYODV-KUHUBIRLSA-N 1 0 324.380 2.987 50 30 DFEARO N#Cc1ccccc1C[NH+]1CCC(OC[C@@H]2CCOC2)CC1 ZINC000131716207 196193900 /nfs/dbraw/zinc/19/39/00/196193900.db2.gz LRLCETZVNBAVQJ-OAHLLOKOSA-N 1 0 300.402 2.576 50 30 DFEARO N#Cc1cnc(NCC[C@@H]2CCCC[N@@H+]2C2CCCC2)nc1N ZINC000670447597 544042210 /nfs/dbraw/zinc/04/22/10/544042210.db2.gz OMXWTIFMUPBUDG-HNNXBMFYSA-N 1 0 314.437 2.530 50 30 DFEARO CCOc1cccc(C[N@H+](CCO)Cc2ccc(C#N)cc2)c1 ZINC000055392980 425893479 /nfs/dbraw/zinc/89/34/79/425893479.db2.gz TWHVVUXFDCJBDA-UHFFFAOYSA-N 1 0 310.397 2.951 50 30 DFEARO C=CCN(Cc1ccco1)C[C@]1(O)CCC[N@@H+]2CCCC[C@@H]21 ZINC000063868534 425901206 /nfs/dbraw/zinc/90/12/06/425901206.db2.gz USJGKCOYVJXUPY-QZTJIDSGSA-N 1 0 304.434 2.647 50 30 DFEARO COc1ccc(C[NH2+]C2CCC(O)CC2)cc1OCCCC#N ZINC000064613346 425901818 /nfs/dbraw/zinc/90/18/18/425901818.db2.gz FNFXEKVWMNZLDJ-UHFFFAOYSA-N 1 0 318.417 2.771 50 30 DFEARO C[NH+](C)CCNc1c2c(c(C#N)c3nc4ccccc4n31)CCC2 ZINC000000126363 425538386 /nfs/dbraw/zinc/53/83/86/425538386.db2.gz HXJVXAIDZJNZJK-UHFFFAOYSA-N 1 0 319.412 2.821 50 30 DFEARO CC(=O)[C@]1(C)N(O)C(C)(C)C(c2ccc(Cl)c(C)c2)[N+]1=O ZINC000007813383 425652800 /nfs/dbraw/zinc/65/28/00/425652800.db2.gz HNOIJYHGCMSIKZ-HNNXBMFYSA-N 1 0 310.781 2.736 50 30 DFEARO CCc1cccc2c(C[NH2+]CCCc3[nH]nc(N)c3C#N)c[nH]c21 ZINC000009834679 425695331 /nfs/dbraw/zinc/69/53/31/425695331.db2.gz ZASQGIPOHMVOHZ-UHFFFAOYSA-N 1 0 322.416 2.630 50 30 DFEARO CCCCCNC(=[NH2+])NN=Cc1c[nH]c2ccc(OC)cc12 ZINC000011676968 425710440 /nfs/dbraw/zinc/71/04/40/425710440.db2.gz IKBKZGMPCYNSLU-JAIQZWGSSA-N 1 0 301.394 2.815 50 30 in-vitro DFEARO CC[N@@H+]1CCC[C@@H]1[C@@H]1CCCN1C(=O)C1(C#N)CCCCC1 ZINC000069536479 425946296 /nfs/dbraw/zinc/94/62/96/425946296.db2.gz HNGXHOJJHNKIRU-CVEARBPZSA-N 1 0 303.450 2.936 50 30 DFEARO C=C(C)CN(CC)C(=O)c1cc(F)ccc1N1CC[NH+](C)CC1 ZINC000069666071 425952765 /nfs/dbraw/zinc/95/27/65/425952765.db2.gz VLLCFUDAEFSWRL-UHFFFAOYSA-N 1 0 319.424 2.616 50 30 DFEARO C=C(Cl)C[N@H+]1CCC[C@@H]([C@H](C)NC(=O)NC(C)(C)C)C1 ZINC000071915923 426004805 /nfs/dbraw/zinc/00/48/05/426004805.db2.gz BUHBIWCJLCVYGB-QWHCGFSZSA-N 1 0 301.862 2.937 50 30 DFEARO Cc1nc(C)n(C[C@@H]2CCC[N@H+](Cc3cccc(C#N)c3)C2)n1 ZINC000069816869 425960569 /nfs/dbraw/zinc/96/05/69/425960569.db2.gz BQQHSOVVAMAPNP-GOSISDBHSA-N 1 0 309.417 2.679 50 30 DFEARO CCCC[NH+]=C(NCCOC)NCc1cc2ccccc2o1 ZINC000072271805 426011860 /nfs/dbraw/zinc/01/18/60/426011860.db2.gz VGSWTBHQUHHACN-UHFFFAOYSA-N 1 0 303.406 2.915 50 30 DFEARO C=CC[NH+]1CCC(NC(=O)Nc2ccc([N+](=O)[O-])c(C)c2)CC1 ZINC000170598167 426139027 /nfs/dbraw/zinc/13/90/27/426139027.db2.gz HFCSTIGVTWHHSA-UHFFFAOYSA-N 1 0 318.377 2.675 50 30 DFEARO C#CCNC(=O)N(C)CC1(C)CC[NH+](Cc2ccccc2)CC1 ZINC000078550654 426174642 /nfs/dbraw/zinc/17/46/42/426174642.db2.gz XODGMOILKLFDGY-UHFFFAOYSA-N 1 0 313.445 2.563 50 30 DFEARO N#Cc1csc(C[NH2+]CCOc2ccc3c(c2)OCO3)c1 ZINC000089807660 426310407 /nfs/dbraw/zinc/31/04/07/426310407.db2.gz DWUAVHVTPLWKOR-UHFFFAOYSA-N 1 0 302.355 2.517 50 30 DFEARO C#CC[NH+]1CCC(C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)CC1 ZINC000098093046 426477703 /nfs/dbraw/zinc/47/77/03/426477703.db2.gz ISOASUMFEPOLEE-ZIAGYGMSSA-N 1 0 316.367 2.569 50 30 DFEARO CC1(C)C/C(=N/O)[C@@H]([C@@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)[NH2+]1 ZINC000100097932 426481136 /nfs/dbraw/zinc/48/11/36/426481136.db2.gz RPUNRBFUGUBOBN-RAKLLCQZSA-N 1 0 321.377 2.625 50 30 DFEARO COc1cccc([C@@H]2CC(=O)C=C(NCCC[NH+](C)C)C2)c1 ZINC000100151361 426481243 /nfs/dbraw/zinc/48/12/43/426481243.db2.gz HCAJVWAJRMSAJN-HNNXBMFYSA-N 1 0 302.418 2.567 50 30 DFEARO N#Cc1ccc(CN2C[C@@H]3C[C@H]2C(=O)Nc2ccccc2O3)cc1 ZINC000225479764 426603803 /nfs/dbraw/zinc/60/38/03/426603803.db2.gz CLNJGDYGFALOEM-RDJZCZTQSA-N 1 0 319.364 2.532 50 30 biogenic,in-vitro DFEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCC[C@@H]3CCCC[C@H]32)cc1 ZINC000229970532 426641636 /nfs/dbraw/zinc/64/16/36/426641636.db2.gz VMRNUWXISBAWNP-YQVWRLOYSA-N 1 0 314.429 2.953 50 30 DFEARO COc1cccc([C@H](C)[NH+]2CCN(c3cccc(C#N)n3)CC2)c1 ZINC000265539700 426651596 /nfs/dbraw/zinc/65/15/96/426651596.db2.gz OTBFXVQGFZISOS-HNNXBMFYSA-N 1 0 322.412 2.845 50 30 DFEARO COc1ccc(C[N@@H+]2CCCN(c3cccc(C#N)n3)CC2)cc1 ZINC000242317051 426720180 /nfs/dbraw/zinc/72/01/80/426720180.db2.gz YWXYVBMCLMAKQP-UHFFFAOYSA-N 1 0 322.412 2.674 50 30 DFEARO COc1ccc([C@H](CN(C)C)[NH2+]Cc2ccc(C#N)cc2)cc1 ZINC000284100980 427133196 /nfs/dbraw/zinc/13/31/96/427133196.db2.gz SAKIHASZNZVGEW-IBGZPJMESA-N 1 0 309.413 2.959 50 30 DFEARO N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000044976556 274920977 /nfs/dbraw/zinc/92/09/77/274920977.db2.gz GWBGLURRPFJJNN-OAHLLOKOSA-N 1 0 300.362 2.531 50 30 DFEARO CC1(C)Cc2c(C#N)c(Nc3ccccc3)[nH+]c(NN)c2CO1 ZINC000006662283 275871070 /nfs/dbraw/zinc/87/10/70/275871070.db2.gz KQZGBIGQYXPARS-UHFFFAOYSA-N 1 0 309.373 2.834 50 30 DFEARO CCS[C@@H]1CCCC[C@@H]1[NH2+][C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000252572203 280044931 /nfs/dbraw/zinc/04/49/31/280044931.db2.gz YYMJDBRZKGNWOR-ARFHVFGLSA-N 1 0 317.458 2.739 50 30 DFEARO N#Cc1ccc(N2CCC[C@@H]([NH+]3CCCC3)C2)c([N+](=O)[O-])c1 ZINC000048275076 303193011 /nfs/dbraw/zinc/19/30/11/303193011.db2.gz XJNBYUATWPFBOD-CQSZACIVSA-N 1 0 300.362 2.531 50 30 DFEARO C=C(C)CN(CC)C(=O)C1CC[NH+](Cc2cccnc2)CC1 ZINC000000236126 337366514 /nfs/dbraw/zinc/36/65/14/337366514.db2.gz JWYZTUWWZSNAAD-UHFFFAOYSA-N 1 0 301.434 2.718 50 30 DFEARO C#CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1ccccc1F ZINC000036096352 518297968 /nfs/dbraw/zinc/29/79/68/518297968.db2.gz BPVFNYLRYBVPAJ-KRWDZBQOSA-N 1 0 307.409 2.685 50 30 DFEARO C#CCOc1ccccc1C[NH2+]C[C@H]1COc2ccccc2O1 ZINC000025261874 518332592 /nfs/dbraw/zinc/33/25/92/518332592.db2.gz OEMRXMWZSISQTB-INIZCTEOSA-N 1 0 309.365 2.628 50 30 DFEARO C[C@H](C1CC1)[N@H+](CCC#N)Cc1ccc(NS(C)(=O)=O)cc1 ZINC000071897157 526207101 /nfs/dbraw/zinc/20/71/01/526207101.db2.gz QCJDFSUPPMMGFI-CYBMUJFWSA-N 1 0 321.446 2.572 50 30 DFEARO O=C(Cn1cc[n+](CC(=O)c2ccccc2)c1)c1ccccc1 ZINC000001683751 527372643 /nfs/dbraw/zinc/37/26/43/527372643.db2.gz MSNOUZQQBKRJQQ-UHFFFAOYSA-N 1 0 305.357 2.541 50 30 DFEARO CC(C)(O)C#Cc1ccc(C[NH+]2CC(c3ccncc3)C2)cc1 ZINC000072157161 191060768 /nfs/dbraw/zinc/06/07/68/191060768.db2.gz DNTHODXCPLSLGH-UHFFFAOYSA-N 1 0 306.409 2.803 50 30 DFEARO CC(C)(C)OC(=O)N[C@H]1CC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000072265025 191089265 /nfs/dbraw/zinc/08/92/65/191089265.db2.gz MWYNWWZIPFHYKX-HNNXBMFYSA-N 1 0 301.390 2.657 50 30 DFEARO CC[N@@H+]1CC[C@@H](N(C)C(=O)Nc2cccc(C#N)c2)C[C@@H]1C ZINC000072305959 191117841 /nfs/dbraw/zinc/11/78/41/191117841.db2.gz NVXHJZLUKJMEAM-XJKSGUPXSA-N 1 0 300.406 2.895 50 30 DFEARO CCOC(=O)c1[nH]c2ccc(OC)cc2c1/[NH+]=C(\C)N(C)C ZINC000004141751 181078597 /nfs/dbraw/zinc/07/85/97/181078597.db2.gz KACPVPHSNRBVEH-LICLKQGHSA-N 1 0 303.362 2.965 50 30 DFEARO N#Cc1c(N)nc2c(c1COCc1ccccc1)[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000071750769 283078017 /nfs/dbraw/zinc/07/80/17/283078017.db2.gz HVMLWBBWCZGORJ-XJKSGUPXSA-N 1 0 320.396 2.601 50 30 DFEARO C=CCOc1ccc(C[N@@H+]2CC[C@@]3(CCOC3)C2)cc1OC ZINC000093820406 193313393 /nfs/dbraw/zinc/31/33/93/193313393.db2.gz QPPQTQVNIGMDRU-GOSISDBHSA-N 1 0 303.402 2.872 50 30 DFEARO Cc1ccc(C2[N+](=O)[C@]3(CCCCC/C3=N\O)N(O)C2(C)C)o1 ZINC000017886350 182087514 /nfs/dbraw/zinc/08/75/14/182087514.db2.gz LNZWGXVWXZVQRJ-VAFHRPCXSA-N 1 0 321.377 2.861 50 30 DFEARO CC[NH+](CC)CCn1c2ccccc2c2cnc(N)c(C#N)c21 ZINC000020029402 182181382 /nfs/dbraw/zinc/18/13/82/182181382.db2.gz YEVMYZBKILWGFV-UHFFFAOYSA-N 1 0 307.401 2.985 50 30 DFEARO C=CCOc1c(Cl)cc(C[NH2+]CCN(C)C)cc1OCC ZINC000020406695 182215383 /nfs/dbraw/zinc/21/53/83/182215383.db2.gz JGIUFLGVIWGDRA-UHFFFAOYSA-N 1 0 312.841 2.955 50 30 DFEARO C=CCOc1ccccc1CN(CC)C(=O)[C@@H]1CCC[NH2+]CC1 ZINC000055385066 183983551 /nfs/dbraw/zinc/98/35/51/183983551.db2.gz VJMTWOCHKJXPAL-MRXNPFEDSA-N 1 0 316.445 2.990 50 30 DFEARO [NH2+]=C(NCc1ccc(Br)cc1Cl)NC1CC1 ZINC000066243910 184398388 /nfs/dbraw/zinc/39/83/88/184398388.db2.gz VHGFOVHEFIUWEZ-UHFFFAOYSA-N 1 0 302.603 2.669 50 30 DFEARO CC(C)[NH+]1CCN(c2ccc(C(=O)O[C@H](C)CC#N)cc2)CC1 ZINC000096004896 256551339 /nfs/dbraw/zinc/55/13/39/256551339.db2.gz JCXNHUTXJJNOPE-OAHLLOKOSA-N 1 0 315.417 2.676 50 30 DFEARO CCCn1cc(C[N@@H+]2CC[C@@H](n3ccc(NC(C)=O)n3)C2)cn1 ZINC000328631691 257263343 /nfs/dbraw/zinc/26/33/43/257263343.db2.gz RHYMVSNNCDTRMF-OAHLLOKOSA-N 1 0 316.409 2.545 50 30 DFEARO COCc1ccc(C[N@@H+]2CC[C@H](n3ccc(NC(C)=O)n3)C2)o1 ZINC000328624122 257264523 /nfs/dbraw/zinc/26/45/23/257264523.db2.gz JSGAEIWKENVCHH-ZDUSSCGKSA-N 1 0 318.377 2.677 50 30 DFEARO O=C(N[C@H](CO)C[NH+]1CCCCC1)C1CCC(F)(F)CC1 ZINC000328591705 257265974 /nfs/dbraw/zinc/26/59/74/257265974.db2.gz UUQJHYXJDZCOLY-ZDUSSCGKSA-N 1 0 304.381 2.615 50 30 DFEARO C[C@@H](c1cccc(C#N)c1)[N@@H+]1CCOCC2(CCOCC2)C1 ZINC000190016453 287142277 /nfs/dbraw/zinc/14/22/77/287142277.db2.gz UQOOQTRULZDDFY-HNNXBMFYSA-N 1 0 300.402 2.748 50 30 DFEARO N#Cc1ccccc1C[NH+]1CCC(OC[C@H]2CCOC2)CC1 ZINC000131716384 196193814 /nfs/dbraw/zinc/19/38/14/196193814.db2.gz LRLCETZVNBAVQJ-HNNXBMFYSA-N 1 0 300.402 2.576 50 30 DFEARO C=CCc1cc(C[N@@H+]2CCC(=O)NC[C@@H]2C)ccc1OCC ZINC000055227448 425892748 /nfs/dbraw/zinc/89/27/48/425892748.db2.gz AZZSPTMMEMZYNX-AWEZNQCLSA-N 1 0 302.418 2.524 50 30 DFEARO C=CCc1cc(C[NH+]2CCC(c3nnc[nH]3)CC2)ccc1OC ZINC000670460106 544044465 /nfs/dbraw/zinc/04/44/65/544044465.db2.gz IDHKFQPLQZRODC-UHFFFAOYSA-N 1 0 312.417 2.921 50 30 DFEARO N#Cc1cccc2c1ccn2C[C@]1(O)CCC[N@@H+]2CCCC[C@@H]21 ZINC000063834683 425901275 /nfs/dbraw/zinc/90/12/75/425901275.db2.gz QLJXAMONXJWOPX-RTBURBONSA-N 1 0 309.413 2.892 50 30 DFEARO CO[C@@H]1CCC[C@H]1[C@H]1COCC[N@@H+]1Cc1cccc(C#N)c1 ZINC000284539077 266751725 /nfs/dbraw/zinc/75/17/25/266751725.db2.gz FYKZTKZCDNOFOU-RCCFBDPRSA-N 1 0 300.402 2.574 50 30 DFEARO C=CCOc1c(Cl)cc(CNCCC[NH+](C)C)cc1OC ZINC000008373830 425667020 /nfs/dbraw/zinc/66/70/20/425667020.db2.gz RRVBAWSPWIXSIY-UHFFFAOYSA-N 1 0 312.841 2.955 50 30 DFEARO COc1cccc(/C=C/c2nc(C#N)c(NCC[NH+](C)C)o2)c1 ZINC000008374229 425667164 /nfs/dbraw/zinc/66/71/64/425667164.db2.gz DNTPXLDGAWDRAG-BQYQJAHWSA-N 1 0 312.373 2.699 50 30 aggregator DFEARO CC1(C)C/C(=N/O)[C@H]([C@@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)[NH2+]1 ZINC000013154401 425749973 /nfs/dbraw/zinc/74/99/73/425749973.db2.gz RPUNRBFUGUBOBN-GJRBHXFNSA-N 1 0 321.377 2.625 50 30 DFEARO N#Cc1ccc(C(=O)N[C@@H]2CCC[N@H+](Cc3ccccc3)C2)cc1 ZINC000032912067 425840349 /nfs/dbraw/zinc/84/03/49/425840349.db2.gz RNZASARJAIRQBY-LJQANCHMSA-N 1 0 319.408 2.953 50 30 DFEARO N#Cc1cccc(C[N@H+](C[C@H]2CCCO2)C[C@@H]2CCCO2)c1 ZINC000047774870 425872010 /nfs/dbraw/zinc/87/20/10/425872010.db2.gz CZYWILRSUADAOU-HDICACEKSA-N 1 0 300.402 2.718 50 30 DFEARO N#Cc1ccc(C[NH2+]C2CCN(Cc3ccncc3)CC2)cc1 ZINC000048748037 425877075 /nfs/dbraw/zinc/87/70/75/425877075.db2.gz CNUBUDXYKDIXAF-UHFFFAOYSA-N 1 0 306.413 2.707 50 30 DFEARO N#Cc1cccc(C[NH2+]C2CCN(Cc3ccccn3)CC2)c1 ZINC000048716783 425877098 /nfs/dbraw/zinc/87/70/98/425877098.db2.gz ZBZGOQHJZNUWPO-UHFFFAOYSA-N 1 0 306.413 2.707 50 30 DFEARO CC(C)(C)n1cc(C#N)c2cc(C[NH2+]CCn3ccnc3)cnc21 ZINC000048353675 425875006 /nfs/dbraw/zinc/87/50/06/425875006.db2.gz RNRNMBFQPQOONJ-UHFFFAOYSA-N 1 0 322.416 2.649 50 30 DFEARO CC(C)[C@H](C)[NH+]=C(NCc1ccccc1)NC[C@H]1CCOC1 ZINC000071804110 425989879 /nfs/dbraw/zinc/98/98/79/425989879.db2.gz FOKXKDIDRACLLO-DOTOQJQBSA-N 1 0 303.450 2.803 50 30 DFEARO CC(=O)N1CCC[C@H]1[C@H]1CCC[N@@H+]1Cc1ccc(C#N)cc1F ZINC000069929892 425964061 /nfs/dbraw/zinc/96/40/61/425964061.db2.gz SSWIEYSFLHNZRF-MSOLQXFVSA-N 1 0 315.392 2.673 50 30 DFEARO CC(=O)N1CCC[C@@H]1[C@@H]1CCC[N@@H+]1Cc1ccc(C#N)cc1F ZINC000069929885 425964535 /nfs/dbraw/zinc/96/45/35/425964535.db2.gz SSWIEYSFLHNZRF-ZWKOTPCHSA-N 1 0 315.392 2.673 50 30 DFEARO C=CCC[C@@H](C[NH+]1CCSCC1)Oc1ccc(C#N)cn1 ZINC000072439275 426015552 /nfs/dbraw/zinc/01/55/52/426015552.db2.gz RXTQCRIJWZKJAR-HNNXBMFYSA-N 1 0 303.431 2.716 50 30 DFEARO COC[C@H]1CCCC[N@H+](CCC(=O)Nc2ccccc2C#N)C1 ZINC000170597098 426139556 /nfs/dbraw/zinc/13/95/56/426139556.db2.gz OICFUVPCDFCMHX-HNNXBMFYSA-N 1 0 315.417 2.635 50 30 DFEARO Cc1nnc(NC[C@@H](c2cccs2)[NH+](C)C)c(C#N)c1C ZINC000095947961 426376304 /nfs/dbraw/zinc/37/63/04/426376304.db2.gz RQFCVNCSCJMEDI-ZDUSSCGKSA-N 1 0 301.419 2.741 50 30 DFEARO N#Cc1ccc(C[N@H+]2CCC[C@H](C(=O)NC3CCCCC3)C2)o1 ZINC000095982825 426382702 /nfs/dbraw/zinc/38/27/02/426382702.db2.gz UZMJHRODXFPFGD-AWEZNQCLSA-N 1 0 315.417 2.812 50 30 DFEARO C[N@H+](CCOc1cccc(C#N)c1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C ZINC000096419617 426419554 /nfs/dbraw/zinc/41/95/54/426419554.db2.gz PANLMTNGAHZJGA-ZACQAIPSSA-N 1 0 300.402 2.682 50 30 DFEARO CC(C)[C@@H](CCO)[NH2+]Cc1ccc(C#N)cc1Br ZINC000097096334 426448863 /nfs/dbraw/zinc/44/88/63/426448863.db2.gz FBMSRLKXKUHSRF-CQSZACIVSA-N 1 0 311.223 2.817 50 30 DFEARO CCCC[NH+]1CCC(Nc2ccc([N+](=O)[O-])c(C#N)n2)CC1 ZINC000225408506 426599618 /nfs/dbraw/zinc/59/96/18/426599618.db2.gz QLIHOWUZLMGOAP-UHFFFAOYSA-N 1 0 303.366 2.538 50 30 DFEARO COC(=O)C[C@@H]1CSCC[N@@H+]1[C@@H](C)c1cccc(C#N)c1 ZINC000240707727 426715216 /nfs/dbraw/zinc/71/52/16/426715216.db2.gz HQCXLANSBQXTAL-SWLSCSKDSA-N 1 0 304.415 2.600 50 30 DFEARO Cn1cccc1C=NN1CCN(Cc2ccccc2Cl)CC1 ZINC000244866685 426729757 /nfs/dbraw/zinc/72/97/57/426729757.db2.gz WAPTVQITJCEQMB-UHFFFAOYSA-N 1 0 316.836 2.830 50 30 DFEARO C[C@H]1C[N@H+](CCC(=O)N(C)CCC#N)CC[C@H]1c1ccccc1 ZINC000245527937 426748811 /nfs/dbraw/zinc/74/88/11/426748811.db2.gz DFGAAUPAQNQDCT-FUHWJXTLSA-N 1 0 313.445 2.874 50 30 DFEARO CCO[C@@H]1C[C@@H](O)C12CC[NH+]([C@H](C)c1cccc(C#N)c1)CC2 ZINC000249081363 427084795 /nfs/dbraw/zinc/08/47/95/427084795.db2.gz ACTWXTFGLIFAMR-ZTFGCOKTSA-N 1 0 314.429 2.871 50 30 DFEARO C[N@@H+]1CCCC[C@H]1CCC(=O)NCc1nc(C(F)(F)F)n[nH]1 ZINC000329400696 427107924 /nfs/dbraw/zinc/10/79/24/427107924.db2.gz XWNMIKCNIMUXHL-VIFPVBQESA-N 1 0 319.331 2.545 50 30 DFEARO COC[C@@H]1C[N@H+](Cc2cccc(C#N)c2)C[C@H]1c1ccccn1 ZINC000253415007 427204921 /nfs/dbraw/zinc/20/49/21/427204921.db2.gz ZJGGLRHPDXKFCN-ZWKOTPCHSA-N 1 0 307.397 2.815 50 30 DFEARO CCO[C@H]1C[C@H]([NH2+]Cc2ccc(F)c(C#N)c2)C12CCOCC2 ZINC000286086042 427422408 /nfs/dbraw/zinc/42/24/08/427422408.db2.gz KIOLJPYDTPCSAV-IRXDYDNUSA-N 1 0 318.392 2.761 50 30 DFEARO Cc1cc(/[NH+]=C/N2CCOCC2)n2c3ccccc3nc2c1C#N ZINC000017173017 280292184 /nfs/dbraw/zinc/29/21/84/280292184.db2.gz IIVYPXDZSMMASQ-UDWIEESQSA-N 1 0 319.368 2.660 50 30 DFEARO CC[C@@H](CNc1nc(C(C)C)ccc1C#N)N1CCOCC1 ZINC000534675685 334327006 /nfs/dbraw/zinc/32/70/06/334327006.db2.gz ZGAOXXCDQNKZFF-HNNXBMFYSA-N 1 0 302.422 2.599 50 30 DFEARO C#CCOC[C@H](O)C[N@@H+](Cc1ccc(C)o1)Cc1ccccc1 ZINC000036097691 518310502 /nfs/dbraw/zinc/31/05/02/518310502.db2.gz JKDAVFLMYSLOOB-GOSISDBHSA-N 1 0 313.397 2.601 50 30 DFEARO C=C(C)COc1ccccc1C(=O)N1CCC[N@@H+]2CCC[C@H]2C1 ZINC000055575711 518621471 /nfs/dbraw/zinc/62/14/71/518621471.db2.gz FCNSXDMWQIIFFX-INIZCTEOSA-N 1 0 314.429 2.952 50 30 DFEARO C=CCNC(=O)C[N@H+]1Cc2ccccc2[C@H](c2ccccc2)C1 ZINC000025399323 518889686 /nfs/dbraw/zinc/88/96/86/518889686.db2.gz LNOOIAVPCQJHQQ-IBGZPJMESA-N 1 0 306.409 2.936 50 30 DFEARO CCNC(NCc1ccc(N2CCCCCC2)nc1)=[NH+]CC ZINC000066243479 520203805 /nfs/dbraw/zinc/20/38/05/520203805.db2.gz OTTDWHZXIWCODX-UHFFFAOYSA-N 1 0 303.454 2.537 50 30 DFEARO CCc1ccc(OCC(=O)ONC(=[NH2+])c2ccc(C)cc2)cc1 ZINC000006958036 524005822 /nfs/dbraw/zinc/00/58/22/524005822.db2.gz PWJOJLNRSYZXQG-UHFFFAOYSA-N 1 0 312.369 2.800 50 30 DFEARO C[C@@H](C1CC1)[N@H+](CCC#N)Cc1ccc(NS(C)(=O)=O)cc1 ZINC000071897156 524324023 /nfs/dbraw/zinc/32/40/23/524324023.db2.gz QCJDFSUPPMMGFI-ZDUSSCGKSA-N 1 0 321.446 2.572 50 30 DFEARO Cc1ccc(C(=[NH2+])NOC(=O)CSc2ccccc2)cc1 ZINC000004689259 525942593 /nfs/dbraw/zinc/94/25/93/525942593.db2.gz VBFTXXHPIFTWFK-UHFFFAOYSA-N 1 0 300.383 2.951 50 30 DFEARO C#C[C@]1(O)CC[C@@H]2[N@@H+]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C ZINC000002018883 398346713 /nfs/dbraw/zinc/34/67/13/398346713.db2.gz NTHOJXSFNBUDMY-MUGJNUQGSA-N 1 0 311.425 2.921 50 30 DFEARO Cc1c(C[NH2+][C@H](C)C[C@@H](O)c2ccc(F)cc2)cc(C#N)n1C ZINC000095448896 185368575 /nfs/dbraw/zinc/36/85/75/185368575.db2.gz JTNXHTWHGABWDX-KZULUSFZSA-N 1 0 315.392 2.946 50 30 DFEARO C[C@H]1C[N@@H+](C2CCN(c3cc(Cl)ccc3C#N)CC2)CCO1 ZINC000091453820 398530529 /nfs/dbraw/zinc/53/05/29/398530529.db2.gz RHQHJATXFLBTTO-ZDUSSCGKSA-N 1 0 319.836 2.901 50 30 DFEARO COc1ccc(C(=O)C[n+]2ccccc2-c2ccccn2)cc1 ZINC000003098879 180981460 /nfs/dbraw/zinc/98/14/60/180981460.db2.gz XOIMAJZKJBUSLN-UHFFFAOYSA-N 1 0 305.357 2.928 50 30 DFEARO C=C(C)C[N@H+](CC)CCC(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000004725274 181143240 /nfs/dbraw/zinc/14/32/40/181143240.db2.gz SRVILNBMKAAKLP-UHFFFAOYSA-N 1 0 321.377 2.830 50 30 DFEARO N#Cc1c(NC(=O)CC[NH+]2CCCC2)sc2c1CCCC2 ZINC000004747696 181147481 /nfs/dbraw/zinc/14/74/81/181147481.db2.gz XCFFOWYRWJALDA-UHFFFAOYSA-N 1 0 303.431 2.923 50 30 DFEARO COc1cc(NC(=O)C[n+]2ccc3ccccc3c2)cc(OC)c1 ZINC000005262207 181223538 /nfs/dbraw/zinc/22/35/38/181223538.db2.gz MANBLZMYFLRLLB-UHFFFAOYSA-O 1 0 323.372 2.783 50 30 DFEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCC[C@H]3CCCC[C@@H]32)cc1 ZINC000008132630 283182828 /nfs/dbraw/zinc/18/28/28/283182828.db2.gz VMRNUWXISBAWNP-LMMKCTJWSA-N 1 0 314.429 2.953 50 30 DFEARO C=CCNC1=[NH+][C@@H]2c3cc(OC)c(OC)cc3CC[C@H]2S1 ZINC000048522869 398785674 /nfs/dbraw/zinc/78/56/74/398785674.db2.gz CCYQMGJXVFZMQV-HUUCEWRRSA-N 1 0 304.415 2.938 50 30 DFEARO C[C@@H](NC(NCCN(C)C1CC1)=[NH+]C1CC1)c1cccs1 ZINC000075583401 398811196 /nfs/dbraw/zinc/81/11/96/398811196.db2.gz JRGAQXQKPUPXNK-GFCCVEGCSA-N 1 0 306.479 2.601 50 30 DFEARO Cc1ccsc1CNC(NCCc1ccccn1)=[NH+]C1CC1 ZINC000075583468 398811333 /nfs/dbraw/zinc/81/13/33/398811333.db2.gz NHNFEYZIAUIJRM-UHFFFAOYSA-N 1 0 314.458 2.892 50 30 DFEARO C[NH+](C)C1CCN(c2c(Br)cccc2C#N)CC1 ZINC000095081196 193417840 /nfs/dbraw/zinc/41/78/40/193417840.db2.gz WADPRSJPDIXCMB-UHFFFAOYSA-N 1 0 308.223 2.851 50 30 DFEARO CN(C)c1ccc(/C=[NH+]/CC[C@]2(O)CCOC(C)(C)C2)cc1 ZINC000017969118 182089210 /nfs/dbraw/zinc/08/92/10/182089210.db2.gz QPHSRJBKKPFDLL-DYGKOUCMSA-N 1 0 304.434 2.882 50 30 DFEARO Cc1nnc(N[C@H]2CC[N@H+](Cc3ccccc3)C2)c(C#N)c1C ZINC000040051204 183030265 /nfs/dbraw/zinc/03/02/65/183030265.db2.gz MYUSFSVAVBWQOG-INIZCTEOSA-N 1 0 307.401 2.652 50 30 DFEARO Cn1ccnc1[C@H]([NH2+]Cc1cccc(C#N)c1)C1CCOCC1 ZINC000284876886 218217549 /nfs/dbraw/zinc/21/75/49/218217549.db2.gz YZYSKYZEPYHWNR-QGZVFWFLSA-N 1 0 310.401 2.549 50 30 DFEARO CC#CC[N@@H+]1CCC=C(CN(C)C(=O)/C=C/c2ccccc2)C1 ZINC000065467915 184350633 /nfs/dbraw/zinc/35/06/33/184350633.db2.gz VBMLCYDYDRITPT-OUKQBFOZSA-N 1 0 308.425 2.814 50 30 DFEARO Cc1ncc(C[N@@H+]2CC[C@H](CNc3ncccc3C#N)C2)s1 ZINC000065496820 184354654 /nfs/dbraw/zinc/35/46/54/184354654.db2.gz GZJJFCYMYJYTIE-CYBMUJFWSA-N 1 0 313.430 2.652 50 30 DFEARO CC#CCC[NH+]1CCC(Nc2cc(OC)cc(OC)c2)CC1 ZINC000156756440 197138198 /nfs/dbraw/zinc/13/81/98/197138198.db2.gz JPPRNAOPTZFZQB-UHFFFAOYSA-N 1 0 302.418 2.994 50 30 DFEARO C#CCOc1ccccc1C[NH2+]Cc1ccnc(-n2cccn2)c1 ZINC000030901106 256531845 /nfs/dbraw/zinc/53/18/45/256531845.db2.gz SXMFQQYWGVGDAO-UHFFFAOYSA-N 1 0 318.380 2.569 50 30 DFEARO C=C[C@@](C)(CC)C(=O)NC[C@@H]1CC[N@H+](C)[C@H]1c1cccnc1 ZINC000408520929 257255719 /nfs/dbraw/zinc/25/57/19/257255719.db2.gz BUKDEHNGONIMIC-BQFCYCMXSA-N 1 0 301.434 2.793 50 30 DFEARO C[N@@H+]1CC[C@@H](CNC(=O)C2(O)CCCCC2)[C@@H]1c1cccnc1 ZINC000328624768 257264563 /nfs/dbraw/zinc/26/45/63/257264563.db2.gz KESQEDBVSCIRCQ-HOTGVXAUSA-N 1 0 317.433 2.726 50 30 DFEARO CC(=O)Nc1ccn([C@@H]2CC[N@H+](Cc3scnc3C)C2)n1 ZINC000328623173 257264573 /nfs/dbraw/zinc/26/45/73/257264573.db2.gz IZLDYAVVVRLGSX-GFCCVEGCSA-N 1 0 305.407 2.703 50 30 DFEARO CC[C@H](OC1CCCCC1)C(=O)N[C@@H](CO)C[NH+]1CCCC1 ZINC000328591844 257266027 /nfs/dbraw/zinc/26/60/27/257266027.db2.gz UIZOLIUPDJXLOX-ZBFHGGJFSA-N 1 0 312.454 2.528 50 30 DFEARO Cn1cncc1C(=O)NCC[NH+]1CCC2(CCCCC2)CC1 ZINC000329404392 543103433 /nfs/dbraw/zinc/10/34/33/543103433.db2.gz CIQFYBQCEHTIQI-UHFFFAOYSA-N 1 0 304.438 2.771 50 30 DFEARO CCOC(=O)CCC#CC[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000055243849 425892594 /nfs/dbraw/zinc/89/25/94/425892594.db2.gz BIBIFLHHXCYPJK-KRWDZBQOSA-N 1 0 300.402 2.955 50 30 DFEARO C=CCN(Cc1cccnc1)c1cc([C@H]2CCC[NH2+]C2)ncn1 ZINC000067947807 425914862 /nfs/dbraw/zinc/91/48/62/425914862.db2.gz LWVVJCFKNKXUNW-INIZCTEOSA-N 1 0 309.417 2.531 50 30 DFEARO CCOc1ccc(C(=O)C=[N+]2CCn3c(C)ccc3C2C)cc1 ZINC000001775262 425587563 /nfs/dbraw/zinc/58/75/63/425587563.db2.gz LPDFKYPRTFGTIT-UHFFFAOYSA-N 1 0 311.405 2.913 50 30 DFEARO C[N+]1(Cc2ccccc2)CCN(/C=C/C(=O)C(F)(F)F)CC1 ZINC000003190278 425611189 /nfs/dbraw/zinc/61/11/89/425611189.db2.gz XIUQAGMJEKGVJW-BQYQJAHWSA-N 1 0 313.343 2.594 50 30 DFEARO CCCOc1ccc(C2[N+](=O)[C@@](C)(C(C)=O)N(O)C2(C)C)cc1 ZINC000007813435 425653528 /nfs/dbraw/zinc/65/35/28/425653528.db2.gz OSTMRSLSQRVZMF-QGZVFWFLSA-N 1 0 320.389 2.563 50 30 DFEARO COc1ccccc1[C@@H](CNc1oc(C)nc1C#N)[NH+](C)C ZINC000027562208 425816880 /nfs/dbraw/zinc/81/68/80/425816880.db2.gz BNOQCIBBYMYQSV-CQSZACIVSA-N 1 0 300.362 2.578 50 30 DFEARO N#Cc1ccc(N2CCC([NH2+]Cc3ccc(F)cn3)CC2)cc1 ZINC000353405497 268107676 /nfs/dbraw/zinc/10/76/76/268107676.db2.gz OFHHTQFUJWWOHO-UHFFFAOYSA-N 1 0 310.376 2.851 50 30 DFEARO CC(C)[C@H](C)[NH+]=C(NCc1ccccc1)NC[C@@H]1CCOC1 ZINC000071804108 425990025 /nfs/dbraw/zinc/99/00/25/425990025.db2.gz FOKXKDIDRACLLO-RDJZCZTQSA-N 1 0 303.450 2.803 50 30 DFEARO N#Cc1ccc(OC[C@@H](O)C[N@@H+]2CC[C@H](c3ccccc3)C2)cc1 ZINC000069519901 425944337 /nfs/dbraw/zinc/94/43/37/425944337.db2.gz GFSBHAKNBLJFIT-OALUTQOASA-N 1 0 322.408 2.787 50 30 DFEARO CCC[NH+]1CCC(N(C)C(=O)Nc2cccc(C#N)c2)CC1 ZINC000069569015 425948228 /nfs/dbraw/zinc/94/82/28/425948228.db2.gz GUQZAOSEIHMQTO-UHFFFAOYSA-N 1 0 300.406 2.896 50 30 DFEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000104973409 425967203 /nfs/dbraw/zinc/96/72/03/425967203.db2.gz DOBMHIFGDNBWJQ-MOPGFXCFSA-N 1 0 319.445 2.540 50 30 DFEARO O=C(/C=C/c1ccccc1Cl)NCC#CC[NH+]1CCCC1 ZINC000075164573 426066459 /nfs/dbraw/zinc/06/64/59/426066459.db2.gz UQAAGTQQODTHNW-MDZDMXLPSA-N 1 0 302.805 2.569 50 30 DFEARO CC(C)(C)OC(=O)NC[C@H]1CC[N@H+](Cc2ccccc2C#N)C1 ZINC000075582099 426078829 /nfs/dbraw/zinc/07/88/29/426078829.db2.gz ZYVVYWLTXWCQDX-CQSZACIVSA-N 1 0 315.417 2.905 50 30 DFEARO Cc1nc(CN2CC[NH+](CCCC(C)(C)C#N)CC2)cs1 ZINC000174816228 426266787 /nfs/dbraw/zinc/26/67/87/426266787.db2.gz USQJQALDVLEFFN-UHFFFAOYSA-N 1 0 306.479 2.899 50 30 DFEARO C=CCc1c(C)[nH+]c(N)nc1N1CC(Oc2c(C)cccc2C)C1 ZINC000095376186 426369791 /nfs/dbraw/zinc/36/97/91/426369791.db2.gz NTMKVHFMXRBMEB-UHFFFAOYSA-N 1 0 324.428 2.980 50 30 DFEARO CSCCC[NH2+]C1CCN(c2nc(C)ccc2C#N)CC1 ZINC000095388831 426372288 /nfs/dbraw/zinc/37/22/88/426372288.db2.gz ROEZNNOPCIIWSP-UHFFFAOYSA-N 1 0 304.463 2.573 50 30 DFEARO C[C@@H](O)C[NH2+][C@@H](C)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 ZINC000097034408 426440305 /nfs/dbraw/zinc/44/03/05/426440305.db2.gz FLNJIZKAZHULBB-KGLIPLIRSA-N 1 0 323.396 2.842 50 30 DFEARO C[NH+](C)CC1CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1 ZINC000097145255 426454210 /nfs/dbraw/zinc/45/42/10/426454210.db2.gz SJSVCVFWSBXMKG-UHFFFAOYSA-N 1 0 302.378 2.999 50 30 DFEARO C[C@H]([NH2+]Cc1ccc(C#N)cc1Br)[C@@H]1CCOC1 ZINC000097163501 426456250 /nfs/dbraw/zinc/45/62/50/426456250.db2.gz QPTNJUFPKKKXQG-GXFFZTMASA-N 1 0 309.207 2.835 50 30 DFEARO O=C1c2ccccc2C(=O)C1=CNCCC[NH2+]C1CCCCC1 ZINC000100379486 426482196 /nfs/dbraw/zinc/48/21/96/426482196.db2.gz BYNZLBWQAKGQSD-UHFFFAOYSA-N 1 0 312.413 2.852 50 30 DFEARO CC1(C)CC(=O)C(=CNC2CC(C)(C)[NH2+]C(C)(C)C2)C(=O)C1 ZINC000100500917 426482762 /nfs/dbraw/zinc/48/27/62/426482762.db2.gz QHJAWJOCQLSXJU-UHFFFAOYSA-N 1 0 306.450 2.727 50 30 DFEARO COc1ccc2c(c1OC)C1=CC(=O)CC[C@]13CC[N@@H+](C)[C@@H]3C2 ZINC000100808287 426483121 /nfs/dbraw/zinc/48/31/21/426483121.db2.gz NTBUZVDJIPAXSX-APWZRJJASA-N 1 0 313.397 2.697 50 30 DFEARO CCS[C@@H]1CCCC[C@H]1[NH2+][C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000225549567 426606739 /nfs/dbraw/zinc/60/67/39/426606739.db2.gz YYMJDBRZKGNWOR-OAGGEKHMSA-N 1 0 317.458 2.739 50 30 DFEARO C=C(C)CN1CCC([NH2+][C@H](C)c2ccc(N)c([N+](=O)[O-])c2)CC1 ZINC000239636929 426713148 /nfs/dbraw/zinc/71/31/48/426713148.db2.gz BHOFAVDJBLQHLA-CYBMUJFWSA-N 1 0 318.421 2.868 50 30 DFEARO COc1cccc([C@H]2C[C@H](O)C[N@@H+]2Cc2cccc(C#N)c2)c1 ZINC000282125265 426834536 /nfs/dbraw/zinc/83/45/36/426834536.db2.gz JSBIYKTXMPJOFZ-PKOBYXMFSA-N 1 0 308.381 2.875 50 30 DFEARO N#Cc1ccsc1N1CC[C@H]([NH+]2C[C@@H]3CC=CC[C@H]3C2)C1=O ZINC000252517570 427186088 /nfs/dbraw/zinc/18/60/88/427186088.db2.gz LRGYWHDCJAXVFG-KKUMJFAQSA-N 1 0 313.426 2.623 50 30 DFEARO CCc1nc(CON=C(N)C[NH+]2[C@H](C)CCC[C@H]2C)cs1 ZINC000253431043 427211481 /nfs/dbraw/zinc/21/14/81/427211481.db2.gz STGPTGPMKLMNTQ-VXGBXAGGSA-N 1 0 310.467 2.757 50 30 DFEARO COC[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)C[C@H]1c1ccccn1 ZINC000257186619 427306303 /nfs/dbraw/zinc/30/63/03/427306303.db2.gz KQARMKDVOLXUAK-ZWKOTPCHSA-N 1 0 307.397 2.815 50 30 DFEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1[C@H](C)c1ccc(OC)cc1 ZINC000299777620 427769041 /nfs/dbraw/zinc/76/90/41/427769041.db2.gz LIMZLVOWJPIBAK-GDBMZVCRSA-N 1 0 302.418 2.913 50 30 DFEARO CC[NH+](CC)CC#CCNC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000075164397 279086410 /nfs/dbraw/zinc/08/64/10/279086410.db2.gz CJSJODOXVXUUGH-UHFFFAOYSA-N 1 0 302.462 2.664 50 30 DFEARO N#Cc1c(N)nc2c(c1-c1c[nH]nc1C1CCCCC1)C[NH2+]CC2 ZINC000072143506 303177298 /nfs/dbraw/zinc/17/72/98/303177298.db2.gz ZBDCDBDLZDNVDF-UHFFFAOYSA-N 1 0 322.416 2.619 50 30 DFEARO N#Cc1ccc(C[NH2+][C@@H](CN2CCOCC2)c2ccccc2)cc1 ZINC000052711615 303191170 /nfs/dbraw/zinc/19/11/70/303191170.db2.gz KRNYMXPARPCNSN-FQEVSTJZSA-N 1 0 321.424 2.721 50 30 DFEARO CN(C)c1ccc(/C=[NH+]/C[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000509282 331463404 /nfs/dbraw/zinc/46/34/04/331463404.db2.gz XPOUNXWMUDOAIZ-AUUUKSDWSA-N 1 0 313.357 2.813 50 30 DFEARO C=CCC[C@H](C[NH+]1CCCC1)Oc1ccc(CNC(C)=O)cn1 ZINC000067821969 518719967 /nfs/dbraw/zinc/71/99/67/518719967.db2.gz PVMWCJWGWPVDAJ-QGZVFWFLSA-N 1 0 317.433 2.527 50 30 DFEARO C=CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1ccccc1 ZINC000036103266 518990326 /nfs/dbraw/zinc/99/03/26/518990326.db2.gz VXUNGPIAFWRLJX-KRWDZBQOSA-N 1 0 301.386 2.845 50 30 DFEARO C=CCn1cc(C[NH2+]CC[C@H]2COc3ccccc3O2)c(C)n1 ZINC000055270028 519280416 /nfs/dbraw/zinc/28/04/16/519280416.db2.gz LZCNCIJIEUQYJO-INIZCTEOSA-N 1 0 313.401 2.697 50 30 DFEARO COc1cccc(NC(=[NH2+])NCc2ccc(OC)cc2OC)c1 ZINC000069808954 526138253 /nfs/dbraw/zinc/13/82/53/526138253.db2.gz PXLPIMXLWSYTET-UHFFFAOYSA-N 1 0 315.373 2.639 50 30 DFEARO CC(C)[C@H]1OCC[C@@H]1C[NH2+][C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000328638825 527919732 /nfs/dbraw/zinc/91/97/32/527919732.db2.gz WNPSPLWHJVPAGU-BZUAXINKSA-N 1 0 301.390 2.785 50 30 DFEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(O)cc21 ZINC000004097180 560123282 /nfs/dbraw/zinc/12/32/82/560123282.db2.gz VJFMSYZSFUWQPZ-BIPCEHGGSA-N 1 0 310.397 2.870 50 30 biogenic,in-vitro DFEARO Cc1cc(CNC(=[NH2+])Nc2ccc(OC(F)(F)F)cc2)no1 ZINC000225546841 398349059 /nfs/dbraw/zinc/34/90/59/398349059.db2.gz ZBKOOZYKJICXRW-UHFFFAOYSA-N 1 0 314.267 2.808 50 30 DFEARO C[NH+](C)C1CCN(c2ccc(Br)c(C#N)c2)CC1 ZINC000169725820 197747869 /nfs/dbraw/zinc/74/78/69/197747869.db2.gz PZWIOMLHWWTCME-UHFFFAOYSA-N 1 0 308.223 2.851 50 30 DFEARO N#Cc1ccc(C[NH2+]CC2(N3CCOCC3)CCCCC2)s1 ZINC000170019479 197764402 /nfs/dbraw/zinc/76/44/02/197764402.db2.gz SUUDSQRDCBRHGG-UHFFFAOYSA-N 1 0 319.474 2.744 50 30 DFEARO C=C(C)COc1ccccc1C(=O)N1CCC[C@@]2(CC[NH2+]C2)C1 ZINC000067975141 190741005 /nfs/dbraw/zinc/74/10/05/190741005.db2.gz QXBHRYXNEKOVCZ-IBGZPJMESA-N 1 0 314.429 2.857 50 30 DFEARO C=CC[N@H+]1CCCN(C(=O)c2ccccc2Br)CC1 ZINC000072252677 191086878 /nfs/dbraw/zinc/08/68/78/191086878.db2.gz KQCIWQHESBIOQK-UHFFFAOYSA-N 1 0 323.234 2.783 50 30 DFEARO C=CCC[C@@H]([NH2+]C[C@H](c1cnn(C)c1)N(C)C)c1ccco1 ZINC000225605459 186282992 /nfs/dbraw/zinc/28/29/92/186282992.db2.gz UINGYWGGKYFSSI-HZPDHXFCSA-N 1 0 302.422 2.913 50 30 DFEARO CC[NH+]=C(NCCc1csc(C(C)C)n1)NC[C@H]1CCCO1 ZINC000075611775 398813031 /nfs/dbraw/zinc/81/30/31/398813031.db2.gz JTNDOIJVUXREGT-CQSZACIVSA-N 1 0 324.494 2.543 50 30 DFEARO N#CCc1cc(N2CC[NH+](C3CCCC3)CC2)ccc1[N+](=O)[O-] ZINC000170603405 399010529 /nfs/dbraw/zinc/01/05/29/399010529.db2.gz GKTYVVRDTXGVMY-UHFFFAOYSA-N 1 0 314.389 2.725 50 30 DFEARO C#CCOc1ccc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000006746761 181381803 /nfs/dbraw/zinc/38/18/03/181381803.db2.gz VNZQDXIMACUXGE-UHFFFAOYSA-N 1 0 314.429 2.738 50 30 DFEARO CN(C)c1ccc(/C=[NH+]/CC[C@@]2(O)CCOC(C)(C)C2)cc1 ZINC000018100657 182093293 /nfs/dbraw/zinc/09/32/93/182093293.db2.gz QPHSRJBKKPFDLL-UIMCMNAESA-N 1 0 304.434 2.882 50 30 DFEARO CC(C)(CNC(=O)CCc1ccc(C#N)cc1)[NH+]1CCCCC1 ZINC000041797987 183220475 /nfs/dbraw/zinc/22/04/75/183220475.db2.gz DCQNTCXMEWKEKE-UHFFFAOYSA-N 1 0 313.445 2.872 50 30 DFEARO N#Cc1ccc(C[N@@H+]2CCCN(Cc3cccnc3)CC2)cc1 ZINC000043611771 183375167 /nfs/dbraw/zinc/37/51/67/183375167.db2.gz HIHJKCKSUONKOS-UHFFFAOYSA-N 1 0 306.413 2.661 50 30 DFEARO CCN(CC[NH+](C)C)C(=O)c1ccc(-c2ccc(C#N)nc2)cc1 ZINC000426651953 257244339 /nfs/dbraw/zinc/24/43/39/257244339.db2.gz CLNGVBUQPBAQIE-UHFFFAOYSA-N 1 0 322.412 2.644 50 30 DFEARO N#Cc1ccccc1-c1ccc(C(=O)N[C@H]2CC[C@@H]([NH3+])C2)cc1 ZINC000426544315 257246757 /nfs/dbraw/zinc/24/67/57/257246757.db2.gz FOEJSHXHPTXCQJ-SJORKVTESA-N 1 0 305.381 2.835 50 30 DFEARO CC(=O)Nc1ccn([C@H]2CC[N@H+](Cc3scnc3C)C2)n1 ZINC000328623174 257264746 /nfs/dbraw/zinc/26/47/46/257264746.db2.gz IZLDYAVVVRLGSX-LBPRGKRZSA-N 1 0 305.407 2.703 50 30 DFEARO Cc1noc([C@@H]2CCC[N@H+](CCOc3cccc(C#N)c3)C2)n1 ZINC000052863669 425886109 /nfs/dbraw/zinc/88/61/09/425886109.db2.gz ZJRUKVLZAFOYMJ-OAHLLOKOSA-N 1 0 312.373 2.508 50 30 DFEARO Cc1noc([C@@H]2CCC[N@H+](CCOc3ccccc3C#N)C2)n1 ZINC000052863735 425886231 /nfs/dbraw/zinc/88/62/31/425886231.db2.gz ITSROAJLKCDHJM-OAHLLOKOSA-N 1 0 312.373 2.508 50 30 DFEARO C=CCN(Cc1ccccc1OC)C(=O)[C@H](C)[NH+]1CCCC1 ZINC000055413367 425893498 /nfs/dbraw/zinc/89/34/98/425893498.db2.gz PODBUSGDAQYGHZ-HNNXBMFYSA-N 1 0 302.418 2.694 50 30 DFEARO Cc1cccc([C@H](CNC(=O)c2cccc(C#N)c2)[NH+](C)C)c1 ZINC000067803403 425913273 /nfs/dbraw/zinc/91/32/73/425913273.db2.gz GKRWKMNRZLGMBF-SFHVURJKSA-N 1 0 307.397 2.899 50 30 DFEARO CCC(=O)c1ccc(NC(=O)C[n+]2cc3ccccc3cn2)cc1 ZINC000002519847 425594531 /nfs/dbraw/zinc/59/45/31/425594531.db2.gz GPYXONMKGMZYCI-UHFFFAOYSA-O 1 0 320.372 2.754 50 30 DFEARO C[C@@H]1C[C@@H](OC[C@H](S)C[NH+]2CCN(C)CC2)CC(C)(C)C1 ZINC000022862460 425796005 /nfs/dbraw/zinc/79/60/05/425796005.db2.gz GIYLELCMDHKFKH-BZUAXINKSA-N 1 0 314.539 2.764 50 30 DFEARO C=C(C)C[N@@H+](CC)C[C@H](O)COc1cccc(C(=O)OCC)c1 ZINC000046444511 425864961 /nfs/dbraw/zinc/86/49/61/425864961.db2.gz LYJFMPYJRCJVPP-INIZCTEOSA-N 1 0 321.417 2.501 50 30 DFEARO CN(C)c1ccc([C@H]2[NH2+]C[C@@H](COc3ccccc3C#N)O2)cc1 ZINC000034862935 425842841 /nfs/dbraw/zinc/84/28/41/425842841.db2.gz XHMBJNIALLSSEK-HKUYNNGSSA-N 1 0 323.396 2.690 50 30 DFEARO Cc1ccc(C[N@@H+]2CCCN(c3ccc(C#N)cn3)CC2)cc1 ZINC000040024887 425850962 /nfs/dbraw/zinc/85/09/62/425850962.db2.gz QKVXCBOUKNQIFG-UHFFFAOYSA-N 1 0 306.413 2.974 50 30 DFEARO N#Cc1ccc(N2CCC[C@H]([NH+]3CCCC3)C2)c([N+](=O)[O-])c1 ZINC000048275073 425873948 /nfs/dbraw/zinc/87/39/48/425873948.db2.gz XJNBYUATWPFBOD-AWEZNQCLSA-N 1 0 300.362 2.531 50 30 DFEARO C=CC[N@@H+]1C[C@H](C(=O)OC)C[C@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000049582163 425879732 /nfs/dbraw/zinc/87/97/32/425879732.db2.gz IACRGBGBDYCBKO-UKPHBRMFSA-N 1 0 310.397 2.857 50 30 DFEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@H](C)CC[C@H]2CCCO2)CC1 ZINC000071879852 425999333 /nfs/dbraw/zinc/99/93/33/425999333.db2.gz BALMTMATRDLJJP-NVXWUHKLSA-N 1 0 323.481 2.674 50 30 DFEARO C#CC[NH+]1CCC(C(=O)N[C@@H](c2ncccc2C)C(C)C)CC1 ZINC000071908522 426003026 /nfs/dbraw/zinc/00/30/26/426003026.db2.gz JMLINWRKHKDPMP-QGZVFWFLSA-N 1 0 313.445 2.549 50 30 DFEARO C[N@H+](CC#CCNC(=O)c1ccc(F)cc1)Cc1ccccc1 ZINC000075165120 426066447 /nfs/dbraw/zinc/06/64/47/426066447.db2.gz ZKNSCJBFRHSUCH-UHFFFAOYSA-N 1 0 310.372 2.691 50 30 DFEARO C#Cc1cccc(NC(=[NH2+])NCCc2nc(CC)c(C)s2)c1 ZINC000072272548 426012185 /nfs/dbraw/zinc/01/21/85/426012185.db2.gz GQDFJAOYVGPIBQ-UHFFFAOYSA-N 1 0 312.442 2.965 50 30 DFEARO CCS[C@@H]1CCCC[C@@H]1[NH2+]CC(=O)N[C@](C)(C#N)C(C)C ZINC000108480684 426018059 /nfs/dbraw/zinc/01/80/59/426018059.db2.gz HWVRAEIZMFVBDQ-SQWLQELKSA-N 1 0 311.495 2.695 50 30 DFEARO CCn1cc(C[NH+]2CCC([C@@H](O)CC(C)C)CC2)cc1C#N ZINC000077386295 426131440 /nfs/dbraw/zinc/13/14/40/426131440.db2.gz ZJCRDISIGDTBHY-SFHVURJKSA-N 1 0 303.450 2.999 50 30 DFEARO C[N@@H+]1CC[C@H]2CN(Cc3ccc(-c4ccccc4C#N)o3)C[C@H]21 ZINC000077427895 426133408 /nfs/dbraw/zinc/13/34/08/426133408.db2.gz HAMNXSBTZYRKNU-MAUKXSAKSA-N 1 0 307.397 2.954 50 30 DFEARO Cn1ccnc1C[C@@H]1CCC[N@H+](Cc2ccc(F)c(C#N)c2)C1 ZINC000090004096 426323466 /nfs/dbraw/zinc/32/34/66/426323466.db2.gz VAVJYSFHDZNLDT-AWEZNQCLSA-N 1 0 312.392 2.886 50 30 DFEARO C=C(C)COc1ccc(NC(=O)N[C@@H]2C[NH+]3CCC2CC3)cc1 ZINC000096137638 426399894 /nfs/dbraw/zinc/39/98/94/426399894.db2.gz ATLOKIVFUMILRY-QGZVFWFLSA-N 1 0 315.417 2.857 50 30 DFEARO C[C@@H](CO)[NH2+][C@@H](C)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 ZINC000095988016 426384412 /nfs/dbraw/zinc/38/44/12/426384412.db2.gz AURRXUXQTLIUDS-KBPBESRZSA-N 1 0 323.396 2.842 50 30 DFEARO C[C@H]1CC[C@H](CO)C[N@@H+]1Cc1ccc(C#N)cc1Br ZINC000096496432 426436923 /nfs/dbraw/zinc/43/69/23/426436923.db2.gz IVZCBADXBDQNET-AAEUAGOBSA-N 1 0 323.234 2.914 50 30 DFEARO N#Cc1cc(C[NH2+][C@H](CC(N)=O)C2CCCCC2)ccc1F ZINC000097111061 426450478 /nfs/dbraw/zinc/45/04/78/426450478.db2.gz YPAHZJUDCMLSNC-MRXNPFEDSA-N 1 0 303.381 2.611 50 30 DFEARO CC1([C@@H]2CCC[N@H+](Cc3cc(F)ccc3C#N)C2)OCCO1 ZINC000097106895 426449540 /nfs/dbraw/zinc/44/95/40/426449540.db2.gz OJSDDZMJUCMCOZ-OAHLLOKOSA-N 1 0 304.365 2.672 50 30 DFEARO CC[NH+](CC)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000100573497 426482561 /nfs/dbraw/zinc/48/25/61/426482561.db2.gz FWCXWRNANHZFAU-UHFFFAOYSA-N 1 0 320.820 2.838 50 30 DFEARO N#Cc1cccc(C[N@@H+]2CCCC[C@H]2CCN2CCOCC2)c1 ZINC000215521474 426553316 /nfs/dbraw/zinc/55/33/16/426553316.db2.gz JSFJLWGXINDJND-IBGZPJMESA-N 1 0 313.445 2.635 50 30 DFEARO Cc1cc(N2CCN(Cc3ccccc3C#N)CC2)cc(C)[nH+]1 ZINC000216430460 426559696 /nfs/dbraw/zinc/55/96/96/426559696.db2.gz OIDZRHQMHKQACJ-UHFFFAOYSA-N 1 0 306.413 2.892 50 30 DFEARO CCOc1ccc(CNC(NCc2ccco2)=[NH+]C)cc1OC ZINC000239352335 426713421 /nfs/dbraw/zinc/71/34/21/426713421.db2.gz ABUMHRFTSXOTCZ-UHFFFAOYSA-N 1 0 317.389 2.552 50 30 DFEARO Cn1cc(C[NH2+]C[C@@H]2CCCS2)c(-c2ccc(C#N)cc2)n1 ZINC000180292181 426848815 /nfs/dbraw/zinc/84/88/15/426848815.db2.gz DGAODRPHLUMJIT-INIZCTEOSA-N 1 0 312.442 2.944 50 30 DFEARO N#C[C@@H]1CCC[C@H]([NH2+][C@@H]2CCN(c3ccccc3F)C2=O)C1 ZINC000248766324 427042090 /nfs/dbraw/zinc/04/20/90/427042090.db2.gz GYHSQWCEFMBDJU-VNHYZAJKSA-N 1 0 301.365 2.603 50 30 DFEARO N#C[C@@H]1CCC[C@@H]([NH2+][C@@H]2CCN(c3ccccc3F)C2=O)C1 ZINC000248766320 427042620 /nfs/dbraw/zinc/04/26/20/427042620.db2.gz GYHSQWCEFMBDJU-UMVBOHGHSA-N 1 0 301.365 2.603 50 30 DFEARO CC(C)[C@](C)(C#N)NC(=O)C[NH2+][C@@H]1CCC[C@H]1c1ccccc1 ZINC000253369626 427202861 /nfs/dbraw/zinc/20/28/61/427202861.db2.gz FURCEIDBIVWQCG-SCTDSRPQSA-N 1 0 313.445 2.967 50 30 DFEARO CC[C@@H](CC#N)NCc1c(Cl)cccc1N1CC[NH+](C)CC1 ZINC000583651006 430414909 /nfs/dbraw/zinc/41/49/09/430414909.db2.gz FDRGFQPRXRJJLW-AWEZNQCLSA-N 1 0 320.868 2.874 50 30 DFEARO C=CCNC(=O)C[N@H+]1Cc2ccccc2[C@@H](c2ccccc2)C1 ZINC000025399328 518889822 /nfs/dbraw/zinc/88/98/22/518889822.db2.gz LNOOIAVPCQJHQQ-LJQANCHMSA-N 1 0 306.409 2.936 50 30 DFEARO C=CCOC[C@H](O)C[N@H+](Cc1ccc(F)cc1F)CC(C)C ZINC000036099652 518992896 /nfs/dbraw/zinc/99/28/96/518992896.db2.gz YGSBXNFBSUSOEJ-MRXNPFEDSA-N 1 0 313.388 2.986 50 30 DFEARO C=CCn1cc(C[NH2+]Cc2ccc(OC)c(OC)c2)c(C)n1 ZINC000055359110 519281101 /nfs/dbraw/zinc/28/11/01/519281101.db2.gz SEBRPHVBOSSNLO-UHFFFAOYSA-N 1 0 301.390 2.685 50 30 DFEARO N#CCC[C@@H](C#N)CN1CCC[N@@H+](Cc2ccc(F)cc2)CC1 ZINC000025306337 526463237 /nfs/dbraw/zinc/46/32/37/526463237.db2.gz MZGHVHOIGIEBBH-KRWDZBQOSA-N 1 0 314.408 2.777 50 30 DFEARO C[C@@](C#N)(NC(=O)C[N@H+](C1CC1)[C@H]1CCc2ccccc21)C1CC1 ZINC000065951683 398351979 /nfs/dbraw/zinc/35/19/79/398351979.db2.gz DMKMPEMNQUVXEG-ICSRJNTNSA-N 1 0 323.440 2.947 50 30 DFEARO N#CCSCCC[N@H+]1CCC[C@@H](C(=O)N2CCCCCC2)C1 ZINC000095405397 185355687 /nfs/dbraw/zinc/35/56/87/185355687.db2.gz YIRVCGGDEZTNOG-MRXNPFEDSA-N 1 0 323.506 2.748 50 30 DFEARO Cc1c(C[NH2+][C@@H](C)C[C@H](O)c2ccc(F)cc2)cc(C#N)n1C ZINC000095448893 185368290 /nfs/dbraw/zinc/36/82/90/185368290.db2.gz JTNXHTWHGABWDX-SGTLLEGYSA-N 1 0 315.392 2.946 50 30 DFEARO C[N@@H+]1CC[C@@H](CNC(=O)[C@@H]2CCCCO2)[C@@H]1c1cccnc1 ZINC000328615879 398566518 /nfs/dbraw/zinc/56/65/18/398566518.db2.gz BDBMXIPUXZUJKU-JYJNAYRXSA-N 1 0 303.406 2.600 50 30 DFEARO CC(=O)N[C@@]1(c2noc(C)n2)CC[N@H+](Cc2ccc(C)s2)C1 ZINC000328645980 398568739 /nfs/dbraw/zinc/56/87/39/398568739.db2.gz ZXDZZWRBVLRWMX-HNNXBMFYSA-N 1 0 320.418 2.826 50 30 DFEARO Cc1nc(C)n(C[C@@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2F)n1 ZINC000069519372 398574598 /nfs/dbraw/zinc/57/45/98/398574598.db2.gz RAHAFBKPHZBRAQ-INIZCTEOSA-N 1 0 313.380 2.570 50 30 DFEARO Cc1c(C[N@@H+]2CCC[C@@H](OCc3cccnc3)C2)cc(C#N)n1C ZINC000072140346 191047911 /nfs/dbraw/zinc/04/79/11/191047911.db2.gz GEJONNVIEKZPDM-LJQANCHMSA-N 1 0 324.428 2.781 50 30 DFEARO C[C@@H]1C[N@@H+](CCCCNc2nccc(C#N)c2Cl)C[C@H](C)O1 ZINC000225652778 186287015 /nfs/dbraw/zinc/28/70/15/186287015.db2.gz BVXMCMSARVZRHG-BETUJISGSA-N 1 0 322.840 2.908 50 30 DFEARO C=CCC[C@@H](C[N@@H+](C)CC)Oc1ccc(S(C)(=O)=O)cc1 ZINC000072430905 191163042 /nfs/dbraw/zinc/16/30/42/191163042.db2.gz VLOQWLDMMOINGX-HNNXBMFYSA-N 1 0 311.447 2.755 50 30 DFEARO CC1(C)C/C(=N\O)[C@H]([C@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)[NH2+]1 ZINC000004785973 181152589 /nfs/dbraw/zinc/15/25/89/181152589.db2.gz RPUNRBFUGUBOBN-CNIAIOPBSA-N 1 0 321.377 2.625 50 30 DFEARO Cc1ccc(C(=[NH2+])NOC(=O)c2cccc([N+](=O)[O-])c2C)cc1 ZINC000005073246 181201154 /nfs/dbraw/zinc/20/11/54/181201154.db2.gz OMUAWZMOPBZGAR-UHFFFAOYSA-N 1 0 313.313 2.689 50 30 DFEARO C[C@H](NC(NCCN(C)C1CC1)=[NH+]C1CC1)c1cccs1 ZINC000075583400 398811296 /nfs/dbraw/zinc/81/12/96/398811296.db2.gz JRGAQXQKPUPXNK-LBPRGKRZSA-N 1 0 306.479 2.601 50 30 DFEARO Cc1noc(C)c1CNC(NCc1cccs1)=[NH+]C1CC1 ZINC000075583407 398811363 /nfs/dbraw/zinc/81/13/63/398811363.db2.gz XZPSYOFYAJVWII-UHFFFAOYSA-N 1 0 304.419 2.751 50 30 DFEARO CN(C)C(=[NH+]CC1(c2cccc(Br)c2)CC1)N(C)C ZINC000095964063 193462348 /nfs/dbraw/zinc/46/23/48/193462348.db2.gz OIPIITDZFJKWQH-UHFFFAOYSA-N 1 0 324.266 2.960 50 30 DFEARO CN(C)C(=[NH2+])NCc1ccc(OCc2ccccc2F)cc1 ZINC000184817640 399158171 /nfs/dbraw/zinc/15/81/71/399158171.db2.gz HEMHDFDHTKTJHL-UHFFFAOYSA-N 1 0 301.365 2.781 50 30 DFEARO CS[C@@H]1CC[C@H]([N@H+](C)CC(=O)Nc2cccc(C#N)c2)C1 ZINC000110646147 194346016 /nfs/dbraw/zinc/34/60/16/194346016.db2.gz TZZKZPRQFNZLGN-LSDHHAIUSA-N 1 0 303.431 2.713 50 30 DFEARO Cc1ccc(CN(CC[NH+](C)C)C(=O)c2cccc(C#N)c2)o1 ZINC000058202679 184087476 /nfs/dbraw/zinc/08/74/76/184087476.db2.gz AOHXOCZCKDSTFR-UHFFFAOYSA-N 1 0 311.385 2.664 50 30 DFEARO C=CCNC(=O)C[N@H+](C)CCCc1cc(-c2ccccc2)no1 ZINC000058403623 184113189 /nfs/dbraw/zinc/11/31/89/184113189.db2.gz ORNUIYOMCAIYSZ-UHFFFAOYSA-N 1 0 313.401 2.508 50 30 DFEARO N#Cc1ccc(NC(=O)CC[N@@H+]2CCO[C@@H]3CCCC[C@H]32)cc1 ZINC000063347177 184280649 /nfs/dbraw/zinc/28/06/49/184280649.db2.gz KIQHAFVFARPDCO-IAGOWNOFSA-N 1 0 313.401 2.530 50 30 DFEARO CCC[NH+]1CCC(CNC(=O)Nc2cccc(C#N)c2)CC1 ZINC000065535538 184362456 /nfs/dbraw/zinc/36/24/56/184362456.db2.gz TWLZDJMJHMSFQH-UHFFFAOYSA-N 1 0 300.406 2.802 50 30 DFEARO CCn1cnnc1CNC(NCC1(CC(C)C)CCCC1)=[NH+]C ZINC000097021808 256557660 /nfs/dbraw/zinc/55/76/60/256557660.db2.gz BVIRZBQHMPCXAO-UHFFFAOYSA-N 1 0 320.485 2.570 50 30 DFEARO CCCCOC[C@H]1C[C@H](CC#CC[NH+]2CCCCC2)C(=O)O1 ZINC000001844064 257260907 /nfs/dbraw/zinc/26/09/07/257260907.db2.gz QQCMENZGCLCHOB-DLBZAZTESA-N 1 0 307.434 2.614 50 30 DFEARO CC(=O)Nc1ccn([C@H]2CC[N@H+](Cc3ccc(C#N)cc3)C2)n1 ZINC000328616380 257264050 /nfs/dbraw/zinc/26/40/50/257264050.db2.gz BNRVUOYDJCICAR-INIZCTEOSA-N 1 0 309.373 2.810 50 30 DFEARO N#Cc1c(N)nc2c(c1-c1ccco1)CC1(CC[NH2+]CC1)CC2 ZINC000071762872 257270415 /nfs/dbraw/zinc/27/04/15/257270415.db2.gz AFNKNXHGKZGCIE-UHFFFAOYSA-N 1 0 308.385 2.654 50 30 DFEARO C=CCOc1ccccc1NC(=O)N1CC([NH+]2CCCCC2)C1 ZINC000299761417 543043868 /nfs/dbraw/zinc/04/38/68/543043868.db2.gz LJKGESDGQDQNMX-UHFFFAOYSA-N 1 0 315.417 2.953 50 30 DFEARO N#Cc1cccc(NC(=O)N2CCCC3(CC[NH2+]CC3)CC2)c1 ZINC000067692367 425912505 /nfs/dbraw/zinc/91/25/05/425912505.db2.gz HFCKFPBBXFORPV-UHFFFAOYSA-N 1 0 312.417 2.946 50 30 DFEARO NS(=O)(=O)c1ccc(CC/[NH+]=C/c2ccc(Cl)cc2)cc1 ZINC000003181955 425611626 /nfs/dbraw/zinc/61/16/26/425611626.db2.gz XBSXDIWCDFBSPU-WOJGMQOQSA-N 1 0 322.817 2.649 50 30 DFEARO C=CCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1cccnc1 ZINC000004785854 425621871 /nfs/dbraw/zinc/62/18/71/425621871.db2.gz ACWYNKZSXPIQRR-HJPCULJESA-N 1 0 307.444 2.635 50 30 DFEARO COc1ccc(C(=[NH2+])NOC(=O)c2cccc(Cl)c2)cc1 ZINC000006625770 425627771 /nfs/dbraw/zinc/62/77/71/425627771.db2.gz VYFRPCXQVNYBKC-UHFFFAOYSA-N 1 0 304.733 2.826 50 30 DFEARO CCc1cc[n+](CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000013058782 425747283 /nfs/dbraw/zinc/74/72/83/425747283.db2.gz ZCLBZHAIIDBZSE-UHFFFAOYSA-O 1 0 320.756 2.737 50 30 DFEARO C/[NH+]=C1/c2cc3c(ccc(OC)c3Br)n2CCN1C ZINC000013118885 425749081 /nfs/dbraw/zinc/74/90/81/425749081.db2.gz GVNIIKWNUMLECX-PEZBUJJGSA-N 1 0 322.206 2.734 50 30 DFEARO CC1(C)C/C(=N\O)[C@@H]([C@@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)[NH2+]1 ZINC000013154400 425750821 /nfs/dbraw/zinc/75/08/21/425750821.db2.gz RPUNRBFUGUBOBN-CPYINGDQSA-N 1 0 321.377 2.625 50 30 DFEARO N#Cc1cccc(C[NH2+]C[C@@H](c2ccccc2)N2CCOCC2)c1 ZINC000044861969 425857927 /nfs/dbraw/zinc/85/79/27/425857927.db2.gz ZZRYQXAHCHXMAX-FQEVSTJZSA-N 1 0 321.424 2.721 50 30 DFEARO Cc1ccc(C[N@@H+]2CCCN(c3ncccc3C#N)CC2)cc1 ZINC000032869684 425840076 /nfs/dbraw/zinc/84/00/76/425840076.db2.gz PCNPYLMRZMLORA-UHFFFAOYSA-N 1 0 306.413 2.974 50 30 DFEARO CN(Cc1ccccc1)C(=O)CC[NH2+]Cc1ccc(C#N)cc1 ZINC000071792613 425987928 /nfs/dbraw/zinc/98/79/28/425987928.db2.gz DGFMHBLULIAQHG-UHFFFAOYSA-N 1 0 307.397 2.697 50 30 DFEARO C[N@H+](CCn1c2ccccc2oc1=O)Cc1ccc(C#N)cc1 ZINC000069433243 425940090 /nfs/dbraw/zinc/94/00/90/425940090.db2.gz HTEBLDMVZJDMMW-UHFFFAOYSA-N 1 0 307.353 2.598 50 30 DFEARO N#Cc1ccccc1COc1cccc(C[NH2+]C[C@H](O)C2CC2)c1 ZINC000069895862 425962923 /nfs/dbraw/zinc/96/29/23/425962923.db2.gz GNOKTSJGSQQLOM-FQEVSTJZSA-N 1 0 322.408 2.998 50 30 DFEARO C[NH+]=C(NCc1cccc(OC)c1OC1CCCC1)NC1CC1 ZINC000073840345 426032046 /nfs/dbraw/zinc/03/20/46/426032046.db2.gz HJEJANVINLHPTL-UHFFFAOYSA-N 1 0 317.433 2.844 50 30 DFEARO C[N@H+](CCCSCC#N)[C@@H]1CCCN(c2ccccc2)C1=O ZINC000074991039 426060788 /nfs/dbraw/zinc/06/07/88/426060788.db2.gz ZFLDDLZLDBTNOZ-MRXNPFEDSA-N 1 0 317.458 2.761 50 30 DFEARO O=C(NCC#CC[NH+]1CCCCC1)c1ccc(-n2cccc2)cc1 ZINC000075164735 426065654 /nfs/dbraw/zinc/06/56/54/426065654.db2.gz DTJSCWBNASQHKO-UHFFFAOYSA-N 1 0 321.424 2.696 50 30 DFEARO O=C(NCC#CC[NH+]1CCCCCC1)c1ccccc1Cl ZINC000075164811 426065960 /nfs/dbraw/zinc/06/59/60/426065960.db2.gz LNYFTISKOYBGAJ-UHFFFAOYSA-N 1 0 304.821 2.949 50 30 DFEARO CC(C)[NH+](CC#CCNC(=O)NCc1ccccc1)C(C)C ZINC000075164525 426065993 /nfs/dbraw/zinc/06/59/93/426065993.db2.gz SDDZXLDYPQYYKN-UHFFFAOYSA-N 1 0 301.434 2.608 50 30 DFEARO CCC(CC)[N@@H+](CC(=O)N(CCC#N)CCC#N)CC(C)C ZINC000072313266 426015922 /nfs/dbraw/zinc/01/59/22/426015922.db2.gz JEZINCDKWKMGSP-UHFFFAOYSA-N 1 0 306.454 2.789 50 30 DFEARO CC(C)[NH+]=C(NCc1ccc(N2CCCCC2)nc1)NC1CC1 ZINC000072594458 426018451 /nfs/dbraw/zinc/01/84/51/426018451.db2.gz WYAISASQXFQSAA-UHFFFAOYSA-N 1 0 315.465 2.678 50 30 DFEARO COc1ccccc1[C@H](C#N)NC(=O)[C@@H](C)[NH+]1CCCCCC1 ZINC000096427201 426421933 /nfs/dbraw/zinc/42/19/33/426421933.db2.gz IETVSVJQLYNXKJ-ZBFHGGJFSA-N 1 0 315.417 2.641 50 30 DFEARO Cn1ccnc1C[C@@H]1CCC[N@H+](Cc2cc(C#N)cs2)C1 ZINC000097377045 426465867 /nfs/dbraw/zinc/46/58/67/426465867.db2.gz YIYVEKPIFXYSIL-ZDUSSCGKSA-N 1 0 300.431 2.808 50 30 DFEARO C=C(C)CN1CCC([NH2+][C@@H](C)c2ccc(N)c([N+](=O)[O-])c2)CC1 ZINC000239636930 426712897 /nfs/dbraw/zinc/71/28/97/426712897.db2.gz BHOFAVDJBLQHLA-ZDUSSCGKSA-N 1 0 318.421 2.868 50 30 DFEARO C[N@H+](CCCc1[nH]nc(N)c1C#N)Cc1ccc(Cl)cc1F ZINC000252478265 427176210 /nfs/dbraw/zinc/17/62/10/427176210.db2.gz AHDMEYZBQUCGQS-UHFFFAOYSA-N 1 0 321.787 2.721 50 30 DFEARO Clc1ccc(C=NNC2=Cn3c4ccccc4nc3N[NH2+]2)cc1 ZINC000252641304 427191225 /nfs/dbraw/zinc/19/12/25/427191225.db2.gz ZBNZMSUGDPAPSB-UHFFFAOYSA-N 1 0 324.775 2.999 50 30 DFEARO CCOc1ccc(NC(=O)NCC[C@H]2CCC[N@@H+]2C)cc1C#N ZINC000299766968 427768320 /nfs/dbraw/zinc/76/83/20/427768320.db2.gz FSCIYNBLLCHJTF-OAHLLOKOSA-N 1 0 316.405 2.563 50 30 DFEARO C[C@H](c1ccccc1)[NH+]1CCC(Nc2nccnc2C#N)CC1 ZINC000301308815 427788061 /nfs/dbraw/zinc/78/80/61/427788061.db2.gz DDLVBMISHNUVBO-CQSZACIVSA-N 1 0 307.401 2.986 50 30 DFEARO CC1(C)C(c2cccs2)[N+](=O)[C@]2(CCCCCC2=O)N1O ZINC000005059187 280889633 /nfs/dbraw/zinc/88/96/33/280889633.db2.gz MTBGVRPQCGBHAZ-OAHLLOKOSA-N 1 0 308.403 2.760 50 30 DFEARO COc1ccc(C(C)C)cc1-c1c(C#N)c(N)nc2c1C[NH2+]CC2 ZINC000072162701 295101990 /nfs/dbraw/zinc/10/19/90/295101990.db2.gz DKTUJGZAADNJLC-UHFFFAOYSA-N 1 0 322.412 2.980 50 30 DFEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1ccc(C)s1 ZINC000036101121 518305919 /nfs/dbraw/zinc/30/59/19/518305919.db2.gz AAJGCJLSLYAESX-HNNXBMFYSA-N 1 0 319.426 2.662 50 30 DFEARO CCCc1cc(=O)[nH]c(NC(=[NH2+])Nc2cccc3ccccc32)n1 ZINC000013569468 521344038 /nfs/dbraw/zinc/34/40/38/521344038.db2.gz NMHACKLVJHQAMM-UHFFFAOYSA-N 1 0 321.384 2.934 50 30 DFEARO CC(C)[C@H]1OCC[C@@H]1C[NH2+][C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000328638826 527919404 /nfs/dbraw/zinc/91/94/04/527919404.db2.gz WNPSPLWHJVPAGU-OWCLPIDISA-N 1 0 301.390 2.785 50 30 DFEARO Brc1cncc2[nH]cc(C#CC3CC[NH2+]CC3)c21 ZINC000725245038 546412920 /nfs/dbraw/zinc/41/29/20/546412920.db2.gz DTNTWGYTEWSBPG-UHFFFAOYSA-N 1 0 304.191 2.677 50 30 DFEARO CC1(C)C(c2ccc(F)cc2)[N+](=O)[C@]2(CCCC/C2=N\O)N1O ZINC000005046855 398350671 /nfs/dbraw/zinc/35/06/71/398350671.db2.gz ZDHSGSNIFGCHCZ-APVMCDBPSA-N 1 0 321.352 2.709 50 30 DFEARO C=CCOc1ccc(OCCCC[NH+]2CCN(C)CC2)cc1 ZINC000020639548 398410644 /nfs/dbraw/zinc/41/06/44/398410644.db2.gz OJKRNTGIGPWJDP-UHFFFAOYSA-N 1 0 304.434 2.658 50 30 DFEARO N#Cc1cccc(-c2nccn2CCCCC[NH+]2CCOCC2)c1 ZINC000071765467 191027049 /nfs/dbraw/zinc/02/70/49/191027049.db2.gz OWPKDVVCQFQQRZ-UHFFFAOYSA-N 1 0 324.428 2.924 50 30 DFEARO C=CCOc1ccc(C[NH+]2CCC(N3CCCC3=O)CC2)cc1 ZINC000071764238 191027112 /nfs/dbraw/zinc/02/71/12/191027112.db2.gz OMXHLDFFVIQRIU-UHFFFAOYSA-N 1 0 314.429 2.838 50 30 DFEARO C=CCOc1cc(C(=O)NCCC[NH+](C)C)cc2occc21 ZINC000072240243 191083698 /nfs/dbraw/zinc/08/36/98/191083698.db2.gz BGKZRHAHBNOZHN-UHFFFAOYSA-N 1 0 302.374 2.679 50 30 DFEARO [NH2+]=C1NC(Nc2cccc(Cl)c2)=N[C@@H](Cc2ccccc2)N1 ZINC000096027056 398658503 /nfs/dbraw/zinc/65/85/03/398658503.db2.gz AISLENPMCTYKBX-AWEZNQCLSA-N 1 0 313.792 2.613 50 30 DFEARO CNC(NCc1cc(-c2c(OC)ccc3ccccc32)no1)=[NH+]C ZINC000097232833 398666199 /nfs/dbraw/zinc/66/61/99/398666199.db2.gz FJBISCLZINFKRF-UHFFFAOYSA-N 1 0 324.384 2.798 50 30 DFEARO CS[C@H]1CC[C@H]([N@H+](C)CC(=O)Nc2cccc(C#N)c2)C1 ZINC000072794479 191229557 /nfs/dbraw/zinc/22/95/57/191229557.db2.gz TZZKZPRQFNZLGN-GJZGRUSLSA-N 1 0 303.431 2.713 50 30 DFEARO COc1ccc(C(=O)C[n+]2ccccc2Br)cc1 ZINC000003130709 180984427 /nfs/dbraw/zinc/98/44/27/180984427.db2.gz OVUGAHUBFDVNFK-UHFFFAOYSA-N 1 0 307.167 2.628 50 30 DFEARO C[C@@H]1C[C@H](C)C[N@@H+](CCOCCOc2ccc(C#N)cc2)C1 ZINC000004841870 181161378 /nfs/dbraw/zinc/16/13/78/181161378.db2.gz IAJBQDGKWMAFFC-IYBDPMFKSA-N 1 0 302.418 2.932 50 30 DFEARO N#Cc1ccccc1CN1CCCO[C@@H](C[NH+]2CCCCC2)C1 ZINC000215186779 283214236 /nfs/dbraw/zinc/21/42/36/283214236.db2.gz CHCXUNRXIYPKLL-IBGZPJMESA-N 1 0 313.445 2.635 50 30 DFEARO C[NH+]=C(NCCCF)N1CCO[C@@H](c2ccc(Cl)s2)C1 ZINC000170590900 399007266 /nfs/dbraw/zinc/00/72/66/399007266.db2.gz HJPIUXWZUCNVFY-SNVBAGLBSA-N 1 0 319.833 2.710 50 30 DFEARO N#Cc1ccccc1C[N@H+]1CC[C@@]2(C1)CCCN(CC1CC1)C2=O ZINC000091943810 193129850 /nfs/dbraw/zinc/12/98/50/193129850.db2.gz PCMDBXYXDWYRAM-HXUWFJFHSA-N 1 0 323.440 2.783 50 30 DFEARO C=C(C)COc1ccccc1NC(=O)N1CC[C@@H]([NH+](C)C)C1 ZINC000096141980 193551574 /nfs/dbraw/zinc/55/15/74/193551574.db2.gz QVTBLJWZQHUOSU-CQSZACIVSA-N 1 0 303.406 2.809 50 30 DFEARO CN(C)c1ccc(/C=[NH+]/N2CCN(Cc3ccccc3)CC2)cc1 ZINC000019771330 182145068 /nfs/dbraw/zinc/14/50/68/182145068.db2.gz NDLLJTDAVBBONE-LTGZKZEYSA-N 1 0 322.456 2.904 50 30 DFEARO OCCC#Cc1ccc(C[NH2+][C@H]2COc3ccccc3C2)cc1 ZINC000020598503 182236315 /nfs/dbraw/zinc/23/63/15/182236315.db2.gz HNLHVEMZWRNYFD-LJQANCHMSA-N 1 0 307.393 2.514 50 30 DFEARO C=CCNC(=O)Nc1ccc(OC)c(OCC[NH+](CC)CC)c1 ZINC000058330791 184106206 /nfs/dbraw/zinc/10/62/06/184106206.db2.gz ILUFEMOQFXXTRL-UHFFFAOYSA-N 1 0 321.421 2.723 50 30 DFEARO C=C(C)COc1cccc(C[NH+]2CCC3(CNC(=O)C3)CC2)c1 ZINC000065369918 184329530 /nfs/dbraw/zinc/32/95/30/184329530.db2.gz PUQLARNOMUNWTD-UHFFFAOYSA-N 1 0 314.429 2.744 50 30 DFEARO CCNC(NCc1ccc(OC)c(Br)c1)=[NH+]CC ZINC000066246426 184398637 /nfs/dbraw/zinc/39/86/37/184398637.db2.gz GTJFRRYBALFFSI-UHFFFAOYSA-N 1 0 314.227 2.533 50 30 DFEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)COc1ccccc1 ZINC000005604059 256519728 /nfs/dbraw/zinc/51/97/28/256519728.db2.gz JXLDPQYDQDCNBT-UHFFFAOYSA-N 1 0 318.760 2.777 50 30 DFEARO CN(CC[NH+](C)C)C(=O)c1cccc(-c2ccccc2C#N)c1 ZINC000426677465 257244189 /nfs/dbraw/zinc/24/41/89/257244189.db2.gz LPPIEESEZVZGFL-UHFFFAOYSA-N 1 0 307.397 2.859 50 30 DFEARO C=CCn1c(SCc2cscn2)nnc1C1CC[NH2+]CC1 ZINC000426535064 257247778 /nfs/dbraw/zinc/24/77/78/257247778.db2.gz GGYPXGWSYFMSMW-UHFFFAOYSA-N 1 0 321.475 2.680 50 30 DFEARO CCCCCCCC(=O)N1CCC[C@@H](C[N@@H+]2CC[C@H](O)C2)C1 ZINC000408517227 257255519 /nfs/dbraw/zinc/25/55/19/257255519.db2.gz CVVRNWLVUZJCDW-IRXDYDNUSA-N 1 0 310.482 2.652 50 30 DFEARO Cc1csc2nc(CSC(=[NH2+])NC3CCCC3)cc(=O)n12 ZINC000029473920 257269422 /nfs/dbraw/zinc/26/94/22/257269422.db2.gz VYWNCVUATGAVNN-UHFFFAOYSA-N 1 0 322.459 2.555 50 30 DFEARO COc1ccc([C@H](O)C[N@H+](C)Cc2cccc(C#N)c2)cc1F ZINC000052827602 425885705 /nfs/dbraw/zinc/88/57/05/425885705.db2.gz COVBNSYOGCKUKQ-QGZVFWFLSA-N 1 0 314.360 2.871 50 30 DFEARO N#Cc1cc(C[NH+]2CCC(OC[C@H]3CCOC3)CC2)ccc1F ZINC000131992647 196217308 /nfs/dbraw/zinc/21/73/08/196217308.db2.gz HMNMGKKYGTUVSZ-HNNXBMFYSA-N 1 0 318.392 2.715 50 30 DFEARO CN(CCC[NH+]1CCCC1)Cc1ccc(C#CC(C)(C)O)cc1 ZINC000670433901 544039857 /nfs/dbraw/zinc/03/98/57/544039857.db2.gz JCFRRBMFRBTNMU-UHFFFAOYSA-N 1 0 314.473 2.727 50 30 DFEARO C=C(C)COc1ccc(C(=O)NCC[C@H]2CCC[N@H+]2C)cc1 ZINC000055401194 425893600 /nfs/dbraw/zinc/89/36/00/425893600.db2.gz AMYNNDAZHLGDOB-MRXNPFEDSA-N 1 0 302.418 2.856 50 30 DFEARO C[NH+](C)CCCn1ccnc1-c1ccc(C#CC(C)(C)O)s1 ZINC000067756842 425912961 /nfs/dbraw/zinc/91/29/61/425912961.db2.gz DWCUBOWUOQRJOJ-UHFFFAOYSA-N 1 0 317.458 2.686 50 30 DFEARO C=CCN(Cc1cccnc1)c1cc([C@@H]2CCC[NH2+]C2)ncn1 ZINC000067947806 425914966 /nfs/dbraw/zinc/91/49/66/425914966.db2.gz LWVVJCFKNKXUNW-MRXNPFEDSA-N 1 0 309.417 2.531 50 30 DFEARO C[N@@H+]1CCc2cc3c(c4c2[C@H]1CC41CCC(=NO)CC1)OCO3 ZINC000000344000 425553738 /nfs/dbraw/zinc/55/37/38/425553738.db2.gz QSAYUFLRSCGDQM-YJJYDOSJSA-N 1 0 314.385 2.990 50 30 DFEARO CC[NH+]1CCN(c2cc(C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000000521116 425566324 /nfs/dbraw/zinc/56/63/24/425566324.db2.gz CBHQTTUKYXAQEE-UHFFFAOYSA-N 1 0 319.412 2.810 50 30 DFEARO C[N@H+](CCCNC(=O)c1ccc(C#N)cc1)Cc1ccccc1 ZINC000009982202 425696880 /nfs/dbraw/zinc/69/68/80/425696880.db2.gz ITUAAGUADXVGBR-UHFFFAOYSA-N 1 0 307.397 2.810 50 30 DFEARO COc1cccc(OC)c1OCC#CC[N@@H+]1CCC[C@@H](C)C1 ZINC000016622398 425784661 /nfs/dbraw/zinc/78/46/61/425784661.db2.gz QXRLDLPSHVAYTH-OAHLLOKOSA-N 1 0 303.402 2.818 50 30 DFEARO Cc1cc[n+](CC(=O)Nc2ccc(Br)cc2C)cc1 ZINC000013135265 425748641 /nfs/dbraw/zinc/74/86/41/425748641.db2.gz CNXGIFOCQDDOFS-UHFFFAOYSA-O 1 0 320.210 2.992 50 30 DFEARO N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H]([NH+]2CCCC2)C1 ZINC000044976554 425859474 /nfs/dbraw/zinc/85/94/74/425859474.db2.gz GWBGLURRPFJJNN-HNNXBMFYSA-N 1 0 300.362 2.531 50 30 DFEARO N#Cc1ccc(CCC(=O)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000045085285 425859887 /nfs/dbraw/zinc/85/98/87/425859887.db2.gz UWTGCBUJDNNCOM-UHFFFAOYSA-N 1 0 311.429 2.578 50 30 DFEARO N#Cc1ccc(N2CCC[N@@H+](Cc3ccc(F)cc3)CC2)nc1 ZINC000037133007 425847355 /nfs/dbraw/zinc/84/73/55/425847355.db2.gz OCHNRADAKNUCJP-UHFFFAOYSA-N 1 0 310.376 2.805 50 30 DFEARO COc1ccc(C[NH2+]Cc2cccc(C#N)c2)c(OC)c1OC ZINC000048040622 425872773 /nfs/dbraw/zinc/87/27/73/425872773.db2.gz XPYYDQNOJLOLKE-UHFFFAOYSA-N 1 0 312.369 2.874 50 30 DFEARO CN(C(=O)[C@H]1CCC[N@H+](Cc2ccccc2)C1)C1(C#N)CCC1 ZINC000069417105 425938495 /nfs/dbraw/zinc/93/84/95/425938495.db2.gz VKJQZZLGMXAHNO-KRWDZBQOSA-N 1 0 311.429 2.803 50 30 DFEARO C[C@@H]1CN(c2ccccc2)CC[N@@H+]1Cc1ccc(C#CCO)cc1 ZINC000071524416 425986908 /nfs/dbraw/zinc/98/69/08/425986908.db2.gz QPLXPACXILOPGQ-GOSISDBHSA-N 1 0 320.436 2.741 50 30 DFEARO CCOCCCNC(NCc1csc(C)n1)=[NH+][C@H](C)CC ZINC000071804075 425989429 /nfs/dbraw/zinc/98/94/29/425989429.db2.gz APSGCZCFGKWBFB-GFCCVEGCSA-N 1 0 312.483 2.712 50 30 DFEARO N#Cc1cccc(C[NH2+]Cc2ccccc2N2CCOCC2)c1 ZINC000071837010 425994496 /nfs/dbraw/zinc/99/44/96/425994496.db2.gz GXOUVAGFSWAUDG-UHFFFAOYSA-N 1 0 307.397 2.685 50 30 DFEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@H](C)CC[C@@H]2CCCO2)CC1 ZINC000071879850 425998955 /nfs/dbraw/zinc/99/89/55/425998955.db2.gz BALMTMATRDLJJP-WBVHZDCISA-N 1 0 323.481 2.674 50 30 DFEARO CC[C@H](C)[C@H](C)[N@H+](CC(=O)N(CCC#N)CCC#N)C1CC1 ZINC000069484264 425941543 /nfs/dbraw/zinc/94/15/43/425941543.db2.gz AHCIFKKENZLTDD-GJZGRUSLSA-N 1 0 304.438 2.541 50 30 DFEARO CC(C)[NH+](CC#CCNC(=O)/C=C/c1cccs1)C(C)C ZINC000075164420 426065689 /nfs/dbraw/zinc/06/56/89/426065689.db2.gz PWGJTXSPTZQMFS-MDZDMXLPSA-N 1 0 304.459 3.000 50 30 DFEARO CCn1cc(C[NH+]2CCC([C@H](O)CC(C)C)CC2)cc1C#N ZINC000077386291 426132018 /nfs/dbraw/zinc/13/20/18/426132018.db2.gz ZJCRDISIGDTBHY-GOSISDBHSA-N 1 0 303.450 2.999 50 30 DFEARO COc1ccc(C#N)cc1C[N@@H+]1CCC[C@H](Cc2nccn2C)C1 ZINC000090003617 426323190 /nfs/dbraw/zinc/32/31/90/426323190.db2.gz URZHCTXPPMWFHG-MRXNPFEDSA-N 1 0 324.428 2.755 50 30 DFEARO C=C(C)C[NH+]1CCC(Nc2ccc(C(=O)OC)c(C)n2)CC1 ZINC000095981564 426382337 /nfs/dbraw/zinc/38/23/37/426382337.db2.gz DSSUINDPFJGBAU-UHFFFAOYSA-N 1 0 303.406 2.629 50 30 DFEARO C[C@@H]([NH2+]Cc1ccc(C#N)cc1Br)[C@@H]1CCOC1 ZINC000097163502 426456670 /nfs/dbraw/zinc/45/66/70/426456670.db2.gz QPTNJUFPKKKXQG-ZWNOBZJWSA-N 1 0 309.207 2.835 50 30 DFEARO N#Cc1ccc(NCc2ccccc2C[N@H+]2CCC[C@H]2CO)cn1 ZINC000225513753 426602881 /nfs/dbraw/zinc/60/28/81/426602881.db2.gz NNEBCCAUXFNVKY-IBGZPJMESA-N 1 0 322.412 2.522 50 30 DFEARO CC(=O)N(C[C@@H]1CCC[N@@H+]1Cc1ccc(C#N)cc1F)C1CC1 ZINC000275735555 426908348 /nfs/dbraw/zinc/90/83/48/426908348.db2.gz PHQSZMIUPUBACS-KRWDZBQOSA-N 1 0 315.392 2.673 50 30 DFEARO C[N@@H+]1C[C@](C)(O)[C@](O)(C#Cc2ccccc2)C[C@H]1c1ccccc1 ZINC000248162502 426984917 /nfs/dbraw/zinc/98/49/17/426984917.db2.gz YILNCKODXJTICZ-ACRUOGEOSA-N 1 0 321.420 2.597 50 30 DFEARO CCOC(=O)c1[nH]c2c(c1[NH+]=CN(C)C)C(=O)CC(C)(C)C2 ZINC000252610850 427191407 /nfs/dbraw/zinc/19/14/07/427191407.db2.gz IEOSUVXEQPREMW-UHFFFAOYSA-N 1 0 305.378 2.568 50 30 DFEARO CO[C@@H]1CCC[C@@H]1[C@H]1COCC[N@@H+]1Cc1cccc(C#N)c1 ZINC000284539063 427194979 /nfs/dbraw/zinc/19/49/79/427194979.db2.gz FYKZTKZCDNOFOU-KZNAEPCWSA-N 1 0 300.402 2.574 50 30 DFEARO CN(C(=[NH2+])NCCc1ccc(F)c(Br)c1)C1CC1 ZINC000253427043 427208437 /nfs/dbraw/zinc/20/84/37/427208437.db2.gz VJMOKPPQRJPZQV-UHFFFAOYSA-N 1 0 314.202 2.540 50 30 DFEARO N#Cc1c(Cl)c(Cl)nc(N2CCC[NH2+]CC2)c1Cl ZINC000000092777 274917747 /nfs/dbraw/zinc/91/77/47/274917747.db2.gz HOPCRPJOSCCCFJ-UHFFFAOYSA-N 1 0 305.596 2.713 50 30 DFEARO C[C@@H]1C[C@@H](OC[C@@H](S)C[NH+]2CCN(C)CC2)CC(C)(C)C1 ZINC000026781449 278928626 /nfs/dbraw/zinc/92/86/26/278928626.db2.gz GIYLELCMDHKFKH-OAGGEKHMSA-N 1 0 314.539 2.764 50 30 DFEARO C[C@@H]1C[C@H](OC[C@H](S)C[NH+]2CCN(C)CC2)CC(C)(C)C1 ZINC000022862456 279001281 /nfs/dbraw/zinc/00/12/81/279001281.db2.gz GIYLELCMDHKFKH-OWCLPIDISA-N 1 0 314.539 2.764 50 30 DFEARO COc1ccccc1[C@H](C#N)NC(=O)[C@H](C)[NH+]1CCCCCC1 ZINC000096427200 295396583 /nfs/dbraw/zinc/39/65/83/295396583.db2.gz IETVSVJQLYNXKJ-HOCLYGCPSA-N 1 0 315.417 2.641 50 30 DFEARO Cc1ccccc1[C@H](CNC(=O)c1ccccc1C#N)[NH+](C)C ZINC000534667021 334319155 /nfs/dbraw/zinc/31/91/55/334319155.db2.gz LBTZYFKKKBPSRB-SFHVURJKSA-N 1 0 307.397 2.899 50 30 DFEARO COC[C@@H]1C[C@@H](OC)C[N@@H+]1Cc1ccccc1C(C)(C)C#N ZINC000344361563 335244556 /nfs/dbraw/zinc/24/45/56/335244556.db2.gz HFNDHQZHWHJFDZ-JKSUJKDBSA-N 1 0 302.418 2.723 50 30 DFEARO COc1ccccc1[C@H](O)C[NH2+]C1CC(C#N)(c2ccccc2)C1 ZINC000126115730 337415315 /nfs/dbraw/zinc/41/53/15/337415315.db2.gz KHNGWGJGOADTGK-KGXSXCIVSA-N 1 0 322.408 2.942 50 30 DFEARO C#CC[NH+]1CCC(C(=O)NCCc2ccc3ccccc3c2)CC1 ZINC000057170586 518269167 /nfs/dbraw/zinc/26/91/67/518269167.db2.gz FLPGFVQRYFJDNX-UHFFFAOYSA-N 1 0 320.436 2.844 50 30 DFEARO C=CCOC[C@@H](O)C[N@H+](Cc1ccc(F)cc1F)CC(C)C ZINC000036099651 518989492 /nfs/dbraw/zinc/98/94/92/518989492.db2.gz YGSBXNFBSUSOEJ-INIZCTEOSA-N 1 0 313.388 2.986 50 30 DFEARO C[C@H]1C[N@H+](C)[C@@H](C)C/C1=N/OC(=O)COc1ccc(Cl)cc1 ZINC000000189999 524569799 /nfs/dbraw/zinc/56/97/99/524569799.db2.gz BHRGAIXACRWESQ-BCJLPTRNSA-N 1 0 324.808 2.978 50 30 DFEARO C=CC[NH+]1CCC(NC(=O)N[C@@H]2CCCC[C@@H]2SC)CC1 ZINC000095399917 185353913 /nfs/dbraw/zinc/35/39/13/185353913.db2.gz QDTQSKMZUAPDIA-CABCVRRESA-N 1 0 311.495 2.610 50 30 DFEARO C=CCNC1=[NH+][C@H](c2cc(OC)c(OC)c(OC)c2)CS1 ZINC000019878276 398408542 /nfs/dbraw/zinc/40/85/42/398408542.db2.gz KJWXAZXKSWLGFU-NSHDSACASA-N 1 0 308.403 2.632 50 30 DFEARO Cc1c([C@H](C)[NH2+]C[C@@H]2CCC[C@H]2O)cnn1-c1ccc(C#N)cc1 ZINC000253370830 398422375 /nfs/dbraw/zinc/42/23/75/398422375.db2.gz WVRIAXRSHKSRKD-IYJAJMOOSA-N 1 0 324.428 2.864 50 30 DFEARO Cc1c([C@H](C)[NH2+]C[C@H]2CCC[C@H]2O)cnn1-c1ccc(C#N)cc1 ZINC000253370831 398422500 /nfs/dbraw/zinc/42/25/00/398422500.db2.gz WVRIAXRSHKSRKD-URKNILKWSA-N 1 0 324.428 2.864 50 30 DFEARO N#Cc1ccccc1C[N@H+]1CCCC[C@H]1CCN1CCCC1=O ZINC000072161588 191062498 /nfs/dbraw/zinc/06/24/98/191062498.db2.gz DMVROCIHYKNIHN-SFHVURJKSA-N 1 0 311.429 2.925 50 30 DFEARO CCCCCNC(=[NH2+])NN=Cc1c[nH]c2ccc(OC)cc12 ZINC000001545565 180872513 /nfs/dbraw/zinc/87/25/13/180872513.db2.gz IKBKZGMPCYNSLU-RGVLZGJSSA-N 1 0 301.394 2.815 50 30 world DFEARO CC[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(=O)c1cccc(CC#N)c1 ZINC000106779498 398699350 /nfs/dbraw/zinc/69/93/50/398699350.db2.gz ZZSVVAPLSOEUIW-ZWKOTPCHSA-N 1 0 311.429 2.842 50 30 DFEARO C[NH+](C)CCNc1oc(COc2ccc(Cl)cc2)nc1C#N ZINC000003646573 181043369 /nfs/dbraw/zinc/04/33/69/181043369.db2.gz NMBOIMMQXLOFTQ-UHFFFAOYSA-N 1 0 320.780 2.752 50 30 DFEARO CC(C)C[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@@H]21 ZINC000004028490 181064558 /nfs/dbraw/zinc/06/45/58/181064558.db2.gz WETIJPHEISNOPS-CZXYUPSJSA-N 1 0 321.461 2.757 50 30 DFEARO C=CCn1c(N)[n+](CC(=O)c2ccc(C)cc2)c2ccccc21 ZINC000004640971 181131728 /nfs/dbraw/zinc/13/17/28/181131728.db2.gz PXIVHRITLLMQPC-UHFFFAOYSA-O 1 0 306.389 2.888 50 30 DFEARO C=CC[NH2+][C@@H](C)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000130703219 398847366 /nfs/dbraw/zinc/84/73/66/398847366.db2.gz XCNCTRSOGBECIS-AWEZNQCLSA-N 1 0 308.447 2.698 50 30 DFEARO CC(=O)N1CCC([C@@H]2CC[N@H+](Cc3ccc(C#N)cc3)C2)CC1 ZINC000169783911 399000739 /nfs/dbraw/zinc/00/07/39/399000739.db2.gz IXHDOYWRWFHNFS-LJQANCHMSA-N 1 0 311.429 2.639 50 30 DFEARO C[NH+]=C(NCCCF)N1CCO[C@H](c2ccc(Cl)s2)C1 ZINC000170590899 399006668 /nfs/dbraw/zinc/00/66/68/399006668.db2.gz HJPIUXWZUCNVFY-JTQLQIEISA-N 1 0 319.833 2.710 50 30 DFEARO C[NH+]=C(NCCC(F)(F)F)NCc1ccn(C2CCCC2)n1 ZINC000170692533 399015220 /nfs/dbraw/zinc/01/52/20/399015220.db2.gz LWAWUEPJFNKILG-UHFFFAOYSA-N 1 0 317.359 2.616 50 30 DFEARO C=CC[C@@]1(CO)CCC[N@@H+](Cc2cc(OC)c(OC)cc2F)C1 ZINC000091974322 193134836 /nfs/dbraw/zinc/13/48/36/193134836.db2.gz GEEOTHDYGSBHAP-GOSISDBHSA-N 1 0 323.408 2.994 50 30 DFEARO Cc1[nH+]c2c(n1[C@@H]1CCN(c3ccc(C#N)nc3)C1)CCCC2 ZINC000275268284 212236634 /nfs/dbraw/zinc/23/66/34/212236634.db2.gz DTFHWZFXTXRXEC-MRXNPFEDSA-N 1 0 307.401 2.788 50 30 DFEARO C#CCOc1ccc(C[N@@H+]2CCc3ccccc3[C@H]2CO)cc1 ZINC000093455507 193253724 /nfs/dbraw/zinc/25/37/24/193253724.db2.gz KQQHDZHGYYHBRZ-HXUWFJFHSA-N 1 0 307.393 2.790 50 30 DFEARO CCc1cc(N2CCC([NH2+]Cc3cccc(C#N)c3)CC2)ncn1 ZINC000096449358 193651967 /nfs/dbraw/zinc/65/19/67/193651967.db2.gz JRNFIZVRHNEOGX-UHFFFAOYSA-N 1 0 321.428 2.669 50 30 DFEARO COc1cc(C[NH2+]C(C)C)cc(Br)c1OCC#N ZINC000010435745 181670238 /nfs/dbraw/zinc/67/02/38/181670238.db2.gz HGZSRNCDGQRUEV-UHFFFAOYSA-N 1 0 313.195 2.858 50 30 DFEARO C#CC1(OC[C@H](O)C[N@@H+]2CCc3ccccc3C2)CCCCC1 ZINC000016661494 182056571 /nfs/dbraw/zinc/05/65/71/182056571.db2.gz FRYYIUSEEMVLRI-LJQANCHMSA-N 1 0 313.441 2.758 50 30 DFEARO CO[C@@H]1CCC[C@@H]1[C@H]1COCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000284524522 218063843 /nfs/dbraw/zinc/06/38/43/218063843.db2.gz FCDSCARZXYCHDS-KZNAEPCWSA-N 1 0 300.402 2.574 50 30 DFEARO Cc1c(C[NH2+][C@@H]2CCN(Cc3ccccc3)C2)cc(C#N)n1C ZINC000057985120 184064543 /nfs/dbraw/zinc/06/45/43/184064543.db2.gz DXRYLIPIGVLJIW-GOSISDBHSA-N 1 0 308.429 2.569 50 30 DFEARO C[N@H+](CCOc1cccc(C#N)c1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C ZINC000245338876 256607047 /nfs/dbraw/zinc/60/70/47/256607047.db2.gz PANLMTNGAHZJGA-BRWVUGGUSA-N 1 0 300.402 2.682 50 30 DFEARO Cc1nc(C)n(C[C@H]2CCC[N@H+](Cc3cc(C#N)cs3)C2)n1 ZINC000122020275 195390731 /nfs/dbraw/zinc/39/07/31/195390731.db2.gz BXWOKMNAZHTUKY-AWEZNQCLSA-N 1 0 315.446 2.740 50 30 DFEARO COc1ccc(C[N@H+](C)[C@H]2CCO[C@@H]2c2cccnc2)cc1C#N ZINC000299742161 533545354 /nfs/dbraw/zinc/54/53/54/533545354.db2.gz IBPJKWIXFAAZQU-PKOBYXMFSA-N 1 0 323.396 2.924 50 30 DFEARO N#Cc1ccc(N2CCC[N@H+](CCc3ccccn3)CC2)cc1 ZINC000052780996 425885869 /nfs/dbraw/zinc/88/58/69/425885869.db2.gz ZRAURLAOCQBMMC-UHFFFAOYSA-N 1 0 306.413 2.708 50 30 DFEARO C=C[C@@]12C[N@@H+](C)[C@H]3C[C@@]14c1ccccc1N=C4[C@H]1C[C@@H]2[C@@H]3CO1 ZINC000059027213 425898649 /nfs/dbraw/zinc/89/86/49/425898649.db2.gz VTLYEMHGPMGUOT-SQMWYMQWSA-N 1 0 306.409 2.936 50 30 biogenic,in-vitro DFEARO N#Cc1cccc(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)c1 ZINC000012930776 425742754 /nfs/dbraw/zinc/74/27/54/425742754.db2.gz TYGPEUMODJCTEC-SFHVURJKSA-N 1 0 305.381 2.563 50 30 DFEARO N#Cc1ccc(N2CCC[N@@H+](C[C@H](O)c3ccccc3)CC2)cc1 ZINC000046086219 425864009 /nfs/dbraw/zinc/86/40/09/425864009.db2.gz HJKRKQAFKMYEHH-FQEVSTJZSA-N 1 0 321.424 2.804 50 30 DFEARO N#Cc1ccc(N2CCC[N@H+](CCc3ccncc3)CC2)cc1 ZINC000046086126 425864098 /nfs/dbraw/zinc/86/40/98/425864098.db2.gz YDDPWMVSZTYYSZ-UHFFFAOYSA-N 1 0 306.413 2.708 50 30 DFEARO CN(C)c1ccc([C@@H]2[NH2+]C[C@H](COc3ccccc3C#N)O2)cc1 ZINC000034862928 425842848 /nfs/dbraw/zinc/84/28/48/425842848.db2.gz XHMBJNIALLSSEK-IEBWSBKVSA-N 1 0 323.396 2.690 50 30 DFEARO N#Cc1ccc(C[NH2+]Cc2cccc(N3CCCC3=O)c2)cc1 ZINC000048712627 425877179 /nfs/dbraw/zinc/87/71/79/425877179.db2.gz NVGZEMJTRKECOT-UHFFFAOYSA-N 1 0 305.381 2.975 50 30 DFEARO CC(C)c1nc2n(n1)C[C@H]([NH2+]Cc1ccc(C#N)cc1F)CC2 ZINC000071871803 425997694 /nfs/dbraw/zinc/99/76/94/425997694.db2.gz QDZRQQQVOAKLGN-CQSZACIVSA-N 1 0 313.380 2.517 50 30 DFEARO Cc1nc(C)n(C[C@@H]2CCC[N@H+](Cc3ccccc3C#N)C2)n1 ZINC000071875110 425998007 /nfs/dbraw/zinc/99/80/07/425998007.db2.gz VHWXEHBNEQLVPW-MRXNPFEDSA-N 1 0 309.417 2.679 50 30 DFEARO C=C(C)C[NH+]1CCC(NC(=O)Nc2sc(C)nc2C)CC1 ZINC000075107640 426062691 /nfs/dbraw/zinc/06/26/91/426062691.db2.gz XJHQOGFDMSYSHS-UHFFFAOYSA-N 1 0 308.451 2.922 50 30 DFEARO C[N@H+](CC#CCNC(=O)NC1CCCCC1)Cc1ccccc1 ZINC000075165162 426065591 /nfs/dbraw/zinc/06/55/91/426065591.db2.gz MUUCQYNFYFKRBK-UHFFFAOYSA-N 1 0 313.445 2.754 50 30 DFEARO C=C(C)COc1ccccc1NC(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000096141979 426402572 /nfs/dbraw/zinc/40/25/72/426402572.db2.gz QVTBLJWZQHUOSU-AWEZNQCLSA-N 1 0 303.406 2.809 50 30 DFEARO COC[C@H]([NH2+]Cc1ccc(C#N)cc1Br)C1CC1 ZINC000097110070 426450373 /nfs/dbraw/zinc/45/03/73/426450373.db2.gz WTXZITOIZGBDEV-AWEZNQCLSA-N 1 0 309.207 2.835 50 30 DFEARO C#CC[NH+]1CCC(C(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)CC1 ZINC000098093045 426478334 /nfs/dbraw/zinc/47/83/34/426478334.db2.gz ISOASUMFEPOLEE-KBPBESRZSA-N 1 0 316.367 2.569 50 30 DFEARO CC[NH+]=C(NC[C@@H]1CCO[C@@H]1c1ccccc1)N[C@@H]1C[C@H]1C ZINC000225294314 426597739 /nfs/dbraw/zinc/59/77/39/426597739.db2.gz GEUIBOLVMCDNGJ-XLNGHYISSA-N 1 0 301.434 2.728 50 30 DFEARO C[N@H+](CCOc1cccc(C#N)c1)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C ZINC000245338877 426732308 /nfs/dbraw/zinc/73/23/08/426732308.db2.gz PANLMTNGAHZJGA-GVDBMIGSSA-N 1 0 300.402 2.682 50 30 DFEARO COc1cccc([C@@H]2C[C@H](O)C[N@@H+]2Cc2cccc(C#N)c2)c1 ZINC000282125258 426833341 /nfs/dbraw/zinc/83/33/41/426833341.db2.gz JSBIYKTXMPJOFZ-HKUYNNGSSA-N 1 0 308.381 2.875 50 30 DFEARO CC[N@@H+]1CC[C@@H](N(C)C(=O)Nc2cccc(C#N)c2)C[C@H]1C ZINC000252671641 427193577 /nfs/dbraw/zinc/19/35/77/427193577.db2.gz NVXHJZLUKJMEAM-CZUORRHYSA-N 1 0 300.406 2.895 50 30 DFEARO N#CC[C@@H]1C[C@H]2[C@@H](CCC[C@H]2[NH2+]Cc2cccc3c2OCO3)O1 ZINC000253370129 427203109 /nfs/dbraw/zinc/20/31/09/427203109.db2.gz MJYFXYIOUYXKLN-KLHDSHLOSA-N 1 0 314.385 2.745 50 30 DFEARO CCc1cc(C#N)ccc1NC(=O)NC[C@@H]1CCC[N@H+]1CC ZINC000299777864 427768749 /nfs/dbraw/zinc/76/87/49/427768749.db2.gz FWKKIIHLCXUPFW-HNNXBMFYSA-N 1 0 300.406 2.726 50 30 DFEARO CCC1c2ccc(C)n2CC[N+]1=CC(=O)c1ccc(OC)cc1 ZINC000002294247 273602921 /nfs/dbraw/zinc/60/29/21/273602921.db2.gz UYROMDDCNHQBFP-UHFFFAOYSA-N 1 0 311.405 2.913 50 30 DFEARO C[NH+](C)CCSc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 ZINC000097104685 323209061 /nfs/dbraw/zinc/20/90/61/323209061.db2.gz DRGQLKBITWWLDC-UHFFFAOYSA-N 1 0 302.359 2.668 50 30 DFEARO COC[C@@H]1C[C@H](OC)C[N@@H+]1Cc1ccccc1C(C)(C)C#N ZINC000284560871 334143846 /nfs/dbraw/zinc/14/38/46/334143846.db2.gz HFNDHQZHWHJFDZ-HOTGVXAUSA-N 1 0 302.418 2.723 50 30 DFEARO CC[NH+]=C(NCCc1ccccn1)N(C)Cc1cccs1 ZINC000096406090 337381771 /nfs/dbraw/zinc/38/17/71/337381771.db2.gz LBSVCMMNPCLAGZ-UHFFFAOYSA-N 1 0 302.447 2.783 50 30 DFEARO C=CCOC[C@@H](O)C[N@H+](Cc1cccc(OC)c1)[C@H](C)CC ZINC000036098385 518988803 /nfs/dbraw/zinc/98/88/03/518988803.db2.gz SOXZURMCMMSCKM-WBVHZDCISA-N 1 0 307.434 2.859 50 30 DFEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccccc2Cl)cc1 ZINC000015658865 523369740 /nfs/dbraw/zinc/36/97/40/523369740.db2.gz BCOLZNCDINPGAZ-UHFFFAOYSA-N 1 0 304.733 2.826 50 30 DFEARO C[C@@H]1C[N@H+](C)[C@@H](C)C/C1=N/OC(=O)COc1ccc(Cl)cc1 ZINC000022078680 524908190 /nfs/dbraw/zinc/90/81/90/524908190.db2.gz BHRGAIXACRWESQ-ZJVHTTKQSA-N 1 0 324.808 2.978 50 30 DFEARO C[N@H+]1[C@@H]2CC[C@H]1CCN(C(=O)Nc1cc(F)c(C#N)cc1F)C2 ZINC000095527039 185378205 /nfs/dbraw/zinc/37/82/05/185378205.db2.gz FGZWIOOEIIMUOU-NWDGAFQWSA-N 1 0 320.343 2.537 50 30 DFEARO CC[C@@H]1CN(C(=O)C2CC2)CC[C@@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000089949009 185271214 /nfs/dbraw/zinc/27/12/14/185271214.db2.gz KBOIDTRNFPELAF-AEFFLSMTSA-N 1 0 311.429 2.685 50 30 DFEARO COC(=O)[C@](C)(C[NH2+][C@@H]1CCC[C@@H](C#N)C1)c1ccccc1 ZINC000249037061 398411572 /nfs/dbraw/zinc/41/15/72/398411572.db2.gz SXJPNFLYRQIQCA-QGPMSJSTSA-N 1 0 300.402 2.789 50 30 DFEARO C[C@](C#N)(NC(=O)C[N@H+](C1CC1)[C@H]1CCc2ccccc21)C1CC1 ZINC000250031827 398416239 /nfs/dbraw/zinc/41/62/39/398416239.db2.gz DMKMPEMNQUVXEG-AZUAARDMSA-N 1 0 323.440 2.947 50 30 DFEARO NC(=O)CNC(=O)[C@@]12CCC[C@@H]1C[N@H+](Cc1ccccc1)C2 ZINC000328606757 398565087 /nfs/dbraw/zinc/56/50/87/398565087.db2.gz SVLURCWQXAMXOF-RHSMWYFYSA-N 1 0 301.390 2.780 50 30 DFEARO C[N@@H+]1CC[C@@H](CNC(=O)[C@H]2CCCCO2)[C@@H]1c1cccnc1 ZINC000328615881 398566236 /nfs/dbraw/zinc/56/62/36/398566236.db2.gz BDBMXIPUXZUJKU-XHSDSOJGSA-N 1 0 303.406 2.600 50 30 DFEARO Cc1c(CN2CC[NH+](Cc3cccc(C)c3)CC2)cc(C#N)n1C ZINC000072143895 191051079 /nfs/dbraw/zinc/05/10/79/191051079.db2.gz YNQMXAKKONIUBO-UHFFFAOYSA-N 1 0 322.456 2.831 50 30 DFEARO N#Cc1ccc(C[N@H+]2CCCC[C@H]2CCN2CCCC2=O)cc1 ZINC000072166359 191065658 /nfs/dbraw/zinc/06/56/58/191065658.db2.gz GOKXIJPBWSJYEH-SFHVURJKSA-N 1 0 311.429 2.925 50 30 DFEARO CCC[N@H+](C)C[C@@H]1CCN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000072304799 191116141 /nfs/dbraw/zinc/11/61/41/191116141.db2.gz MCCDZOGYKIEDPT-HNNXBMFYSA-N 1 0 300.406 2.754 50 30 DFEARO C[C@H]1C[NH+](CCCCNc2nccc(C#N)c2Cl)C[C@H](C)O1 ZINC000225652809 186287422 /nfs/dbraw/zinc/28/74/22/186287422.db2.gz BVXMCMSARVZRHG-STQMWFEESA-N 1 0 322.840 2.908 50 30 DFEARO OCc1ccccc1CNC(NCc1ccccc1)=[NH+]C1CC1 ZINC000075583183 398811161 /nfs/dbraw/zinc/81/11/61/398811161.db2.gz WOZSXWKSRDHHCF-UHFFFAOYSA-N 1 0 309.413 2.577 50 30 DFEARO C[NH+]=C(NCc1cccc(OC(C)C)c1)NCc1ccccn1 ZINC000075583276 398811367 /nfs/dbraw/zinc/81/13/67/398811367.db2.gz XMSJYNODQNGQJY-UHFFFAOYSA-N 1 0 312.417 2.734 50 30 DFEARO N#Cc1ccc(N2CC[NH+](Cc3cccc4[nH]ccc43)CC2)nc1 ZINC000179988835 199103092 /nfs/dbraw/zinc/10/30/92/199103092.db2.gz WQTHKRKFGFNNGL-UHFFFAOYSA-N 1 0 317.396 2.757 50 30 DFEARO C=CCOC[C@H](O)C[N@H+](Cc1cccc(OC)c1)[C@@H](C)CC ZINC000169679045 398997131 /nfs/dbraw/zinc/99/71/31/398997131.db2.gz SOXZURMCMMSCKM-DOTOQJQBSA-N 1 0 307.434 2.859 50 30 DFEARO CC(=O)N1CCC([C@H]2CC[N@H+](Cc3ccc(C#N)cc3)C2)CC1 ZINC000169783912 399000908 /nfs/dbraw/zinc/00/09/08/399000908.db2.gz IXHDOYWRWFHNFS-IBGZPJMESA-N 1 0 311.429 2.639 50 30 DFEARO N#Cc1ccc(NCc2ccccc2C[N@H+]2CCC[C@H]2CO)nc1 ZINC000097237791 193697336 /nfs/dbraw/zinc/69/73/36/193697336.db2.gz ZNUADVIIJHQVDY-SFHVURJKSA-N 1 0 322.412 2.522 50 30 DFEARO COc1ccc([C@H]2CCCCC[N@@H+]2CC(=O)NCCC#N)cc1 ZINC000022011662 182303877 /nfs/dbraw/zinc/30/38/77/182303877.db2.gz NYBYMDWIVVMZOJ-QGZVFWFLSA-N 1 0 315.417 2.642 50 30 DFEARO CCCCCCC[NH2+]Cc1ccc(OCC(N)=O)c(OC)c1 ZINC000102568278 193896029 /nfs/dbraw/zinc/89/60/29/193896029.db2.gz SZDKVTAFFSDGOV-UHFFFAOYSA-N 1 0 308.422 2.619 50 30 DFEARO CC(C)n1cc([C@@H]2C[N@H+](Cc3ccccc3C#N)C[C@H]2CO)cn1 ZINC000284540477 218070282 /nfs/dbraw/zinc/07/02/82/218070282.db2.gz HFOJWIWNOOHEQZ-OALUTQOASA-N 1 0 324.428 2.544 50 30 DFEARO N#Cc1cccnc1N1CCC[N@H+](CCc2cccs2)CC1 ZINC000058202740 184087516 /nfs/dbraw/zinc/08/75/16/184087516.db2.gz JQCVYCVVBDRMCQ-UHFFFAOYSA-N 1 0 312.442 2.770 50 30 DFEARO Cc1ncc(C[N@@H+]2CC[C@H](CNc3ccc(C#N)cn3)C2)s1 ZINC000065549652 184364378 /nfs/dbraw/zinc/36/43/78/184364378.db2.gz FVFRMMBOOBGLTI-CQSZACIVSA-N 1 0 313.430 2.652 50 30 DFEARO C=CCC[C@@H]([NH2+]C[C@@H](c1cnn(C)c1)N(C)C)c1ccco1 ZINC000225605400 256596301 /nfs/dbraw/zinc/59/63/01/256596301.db2.gz UINGYWGGKYFSSI-CVEARBPZSA-N 1 0 302.422 2.913 50 30 DFEARO Cc1nscc1C(=O)NC[C@@H]1CC[N@@H+](C)[C@H]1c1cccnc1 ZINC000328629143 257263640 /nfs/dbraw/zinc/26/36/40/257263640.db2.gz OLLMTCCJBQYHOT-ZFWWWQNUSA-N 1 0 316.430 2.844 50 30 DFEARO C[N@@H+]1CC[C@@H](CNC(=O)N[C@@H]2C=CCCC2)[C@@H]1c1cccnc1 ZINC000328638420 257263649 /nfs/dbraw/zinc/26/36/49/257263649.db2.gz WIVYIWXHYKOAHD-BBWFWOEESA-N 1 0 314.433 2.687 50 30 DFEARO Cc1noc([C@H]2CCC[N@H+](CCOc3ccccc3C#N)C2)n1 ZINC000052863736 425886095 /nfs/dbraw/zinc/88/60/95/425886095.db2.gz ITSROAJLKCDHJM-HNNXBMFYSA-N 1 0 312.373 2.508 50 30 DFEARO CC(C)c1ccc(C#N)c(NC(C)(C)CN2CC[NH+](C)CC2)n1 ZINC000670438870 544040351 /nfs/dbraw/zinc/04/03/51/544040351.db2.gz FYDANYLJICUVTP-UHFFFAOYSA-N 1 0 315.465 2.515 50 30 DFEARO C=CCNc1ccccc1C(=O)N1CCC[C@@]2(CC[N@@H+](C)C2)C1 ZINC000067491275 425911003 /nfs/dbraw/zinc/91/10/03/425911003.db2.gz NEUUOFZMOZLOCD-IBGZPJMESA-N 1 0 313.445 2.842 50 30 DFEARO Cc1cccc([C@@H](CNC(=O)c2cccc(C#N)c2)[NH+](C)C)c1 ZINC000067803401 425913153 /nfs/dbraw/zinc/91/31/53/425913153.db2.gz GKRWKMNRZLGMBF-GOSISDBHSA-N 1 0 307.397 2.899 50 30 DFEARO O=C(C[n+]1cccc(Br)c1)c1cccc([N+](=O)[O-])c1 ZINC000001667257 425585253 /nfs/dbraw/zinc/58/52/53/425585253.db2.gz UVYQXGCQGKVLRH-UHFFFAOYSA-N 1 0 322.138 2.528 50 30 DFEARO CCCC1c2cccn2CC[N+]1=CC(=O)c1ccc(OC)cc1 ZINC000001774220 425587666 /nfs/dbraw/zinc/58/76/66/425587666.db2.gz YFKXHYYDFKNTMX-UHFFFAOYSA-N 1 0 311.405 2.995 50 30 DFEARO Cn1c[n+](CC(=O)Nc2cccc(Cl)c2)c2ccccc21 ZINC000002532598 425595200 /nfs/dbraw/zinc/59/52/00/425595200.db2.gz OQIDCRKOPDKRKQ-UHFFFAOYSA-O 1 0 300.769 2.758 50 30 DFEARO Cc1cccc[n+]1CC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000007712605 425650257 /nfs/dbraw/zinc/65/02/57/425650257.db2.gz MGOFXXNJVFQADV-UHFFFAOYSA-N 1 0 309.433 2.764 50 30 DFEARO CC(=O)O[C@H](C)CC#CC[N@@H+]1CCC[C@@H](c2cccnc2)C1 ZINC000008652149 425672753 /nfs/dbraw/zinc/67/27/53/425672753.db2.gz MNPCGWBLPYYWKD-CRAIPNDOSA-N 1 0 300.402 2.606 50 30 DFEARO COc1c2c(cc3c1[C@@H](C/C(=N/O)C(C)C)[N@H+](C)CC3)OCO2 ZINC000005726866 425625328 /nfs/dbraw/zinc/62/53/28/425625328.db2.gz BHPDYVGPUBMBRA-FDIDITGRSA-N 1 0 320.389 2.829 50 30 DFEARO CCc1cc[n+](CC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])cc1 ZINC000013056572 425746013 /nfs/dbraw/zinc/74/60/13/425746013.db2.gz UGMDRYCRLBNQHX-UHFFFAOYSA-O 1 0 320.756 2.737 50 30 DFEARO N#Cc1cccc(C(=O)N[C@H]2CCC[N@H+](Cc3ccccc3)C2)c1 ZINC000032912084 425840401 /nfs/dbraw/zinc/84/04/01/425840401.db2.gz UAQLQHOFQQORMH-IBGZPJMESA-N 1 0 319.408 2.953 50 30 DFEARO C[NH+]1CCN(/C=N/c2sc3c(c2C#N)CCCCC3)CC1 ZINC000037868857 425849500 /nfs/dbraw/zinc/84/95/00/425849500.db2.gz FCMGAQVDVZZVMS-LDADJPATSA-N 1 0 302.447 2.796 50 30 DFEARO C[C@@H]1CN(C(C)(C)C[NH2+]Cc2cccc(C#N)c2)C[C@H](C)O1 ZINC000048355080 425874849 /nfs/dbraw/zinc/87/48/49/425874849.db2.gz YLGHHAPXBNNILQ-GASCZTMLSA-N 1 0 301.434 2.536 50 30 DFEARO N#Cc1cccc(NC(=O)N2CCC(C[NH+]3CCCC3)CC2)c1 ZINC000048365392 425874900 /nfs/dbraw/zinc/87/49/00/425874900.db2.gz AFULBIVLCOSYMZ-UHFFFAOYSA-N 1 0 312.417 2.898 50 30 DFEARO Cc1c(-c2ccc(O)cc2)nc(N)c(C#N)c1C1CC[NH2+]CC1 ZINC000071761480 425988736 /nfs/dbraw/zinc/98/87/36/425988736.db2.gz VYOYGLNIFDZKKE-UHFFFAOYSA-N 1 0 308.385 2.684 50 30 DFEARO COc1ccc(Cl)cc1NC(=O)NCC#CC[NH+]1CCCC1 ZINC000075164696 426065921 /nfs/dbraw/zinc/06/59/21/426065921.db2.gz VXNRIWSIZWYHFX-UHFFFAOYSA-N 1 0 321.808 2.569 50 30 DFEARO O=C(NCC#CC[NH+]1CCCC1)c1cccc(C(F)(F)F)c1 ZINC000075164601 426066274 /nfs/dbraw/zinc/06/62/74/426066274.db2.gz WWIYVIQFLAERJJ-UHFFFAOYSA-N 1 0 310.319 2.534 50 30 DFEARO Cn1nccc1[C@H]1CCC[N@H+](CCOc2ccc(CC#N)cc2)C1 ZINC000072280831 426011986 /nfs/dbraw/zinc/01/19/86/426011986.db2.gz VWCNJISGFPEZRU-KRWDZBQOSA-N 1 0 324.428 2.745 50 30 DFEARO C=CCNC(=O)C[N@@H+](C)C1CCN(c2ccc(Cl)cc2)CC1 ZINC000072801591 426021579 /nfs/dbraw/zinc/02/15/79/426021579.db2.gz IOEZHEWHVKOPDA-UHFFFAOYSA-N 1 0 321.852 2.543 50 30 DFEARO COCc1nccc([C@@H]2CCC[N@H+](Cc3ccccc3C#N)C2)n1 ZINC000089420471 426290129 /nfs/dbraw/zinc/29/01/29/426290129.db2.gz VWNNBMYYDPYEIF-QGZVFWFLSA-N 1 0 322.412 2.874 50 30 DFEARO C[C@H](C#N)CNC(=O)Nc1ccc(CC[NH+]2CCCCC2)cc1 ZINC000095410853 426372074 /nfs/dbraw/zinc/37/20/74/426372074.db2.gz CTALFOVFSPANEB-OAHLLOKOSA-N 1 0 314.433 2.996 50 30 DFEARO N#CCNC(=O)C[NH2+][C@H](c1ccc(Cl)cc1)C1CCCC1 ZINC000095984949 426383057 /nfs/dbraw/zinc/38/30/57/426383057.db2.gz JHQAGXRXXCPMDB-INIZCTEOSA-N 1 0 305.809 2.801 50 30 DFEARO CC[C@H]1C[N@H+](CCC(=O)Nc2ccccc2C#N)CCS1 ZINC000096443560 426427049 /nfs/dbraw/zinc/42/70/49/426427049.db2.gz RCGDUORGMWVOIM-AWEZNQCLSA-N 1 0 303.431 2.714 50 30 DFEARO C[C@@H]([NH2+]C[C@H]1CCCN(c2ncccn2)C1)c1cccc(C#N)c1 ZINC000097034835 426442158 /nfs/dbraw/zinc/44/21/58/426442158.db2.gz FZIWSUFFXOKLIY-NVXWUHKLSA-N 1 0 321.428 2.915 50 30 DFEARO CCn1cnnc1CNC(N[C@H](C)CCC1CCCCC1)=[NH+]C ZINC000097229858 426460659 /nfs/dbraw/zinc/46/06/59/426460659.db2.gz NJBVUJCRUQMZFB-CQSZACIVSA-N 1 0 320.485 2.712 50 30 DFEARO N#C[C@H]1CCCN(CCC(=O)NCc2cccc(Cl)c2)C1 ZINC000244872949 426729342 /nfs/dbraw/zinc/72/93/42/426729342.db2.gz WHJXOLWZKAIYNP-CQSZACIVSA-N 1 0 305.809 2.582 50 30 DFEARO C[N@@H+](Cc1cccnc1)C[C@@H]1CCN(Cc2ccc(C#N)o2)C1 ZINC000190473511 427118132 /nfs/dbraw/zinc/11/81/32/427118132.db2.gz KWVWRKMGMMUTQZ-INIZCTEOSA-N 1 0 310.401 2.500 50 30 DFEARO C[N@H+](CCCC(=O)Nc1ccc(C#N)cc1)CC1CCOCC1 ZINC000252486663 427179254 /nfs/dbraw/zinc/17/92/54/427179254.db2.gz HODKPVDEMYYVPJ-UHFFFAOYSA-N 1 0 315.417 2.635 50 30 DFEARO CO[C@@H]1CCC[C@@H]1[C@@H]1COCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000284524516 427196782 /nfs/dbraw/zinc/19/67/82/427196782.db2.gz FCDSCARZXYCHDS-FGTMMUONSA-N 1 0 300.402 2.574 50 30 DFEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1[C@H](C)c1ccc(OC)cc1 ZINC000299777632 427769678 /nfs/dbraw/zinc/76/96/78/427769678.db2.gz LIMZLVOWJPIBAK-ZBFHGGJFSA-N 1 0 302.418 2.913 50 30 DFEARO C[N@@H+]1CC[C@@H]2[C@H](CCCN2c2nc(C(F)(F)F)ccc2C#N)C1 ZINC000095426367 277158012 /nfs/dbraw/zinc/15/80/12/277158012.db2.gz MTURRKJAQBYDCQ-CHWSQXEVSA-N 1 0 324.350 2.893 50 30 DFEARO N#Cc1c2c(c(-c3ccccc3)nc1N1CC[NH2+]CC1)CCCC2 ZINC000004785625 294867272 /nfs/dbraw/zinc/86/72/72/294867272.db2.gz WBODHADKZJNENR-UHFFFAOYSA-N 1 0 318.424 2.909 50 30 DFEARO CN(C)c1ccc(/C=[NH+]/C[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000509280 331463466 /nfs/dbraw/zinc/46/34/66/331463466.db2.gz XPOUNXWMUDOAIZ-SZLZGVTBSA-N 1 0 313.357 2.813 50 30 DFEARO C#CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1cccc(OC)c1 ZINC000036100370 518297072 /nfs/dbraw/zinc/29/70/72/518297072.db2.gz ZPMDMBDXJAQGCO-SFHVURJKSA-N 1 0 319.445 2.554 50 30 DFEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccc(F)cc1F)[C@@H](C)CC ZINC000036104159 518302124 /nfs/dbraw/zinc/30/21/24/518302124.db2.gz PTPIWXXXWKNMNX-BBRMVZONSA-N 1 0 311.372 2.576 50 30 DFEARO C=CC[NH2+]Cc1ccccc1OCC(=O)NC1CCCCC1 ZINC000004840171 518955285 /nfs/dbraw/zinc/95/52/85/518955285.db2.gz DBQYGXWFSLDVDO-UHFFFAOYSA-N 1 0 302.418 2.790 50 30 DFEARO C[C@@H](C#N)CN(C)C(=O)[C@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000058328712 526235897 /nfs/dbraw/zinc/23/58/97/526235897.db2.gz IFGDOGWWJWUJHQ-HOCLYGCPSA-N 1 0 317.408 2.656 50 30 DFEARO N#CCc1ccc(OC[C@@H](O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000025865764 526486007 /nfs/dbraw/zinc/48/60/07/526486007.db2.gz KWQXPCNYKKNIBP-IBGZPJMESA-N 1 0 322.408 2.551 50 30 DFEARO O=C(C[n+]1ccccc1-c1ccccn1)c1ccc([N+](=O)[O-])cc1 ZINC000026441391 527196130 /nfs/dbraw/zinc/19/61/30/527196130.db2.gz ZLLSVTXWFPGTAX-UHFFFAOYSA-N 1 0 320.328 2.827 50 30 DFEARO O=C(C=CNC1CC[NH+](Cc2ccccc2)CC1)C(F)(F)F ZINC000025314997 527596719 /nfs/dbraw/zinc/59/67/19/527596719.db2.gz ZSWNCUQETUOJEW-RMKNXTFCSA-N 1 0 312.335 2.886 50 30 DFEARO Cc1ccc(C#C[C@H](Cc2ccccc2)[NH+]2CCC(O)CC2)nc1 ZINC000095505147 185375330 /nfs/dbraw/zinc/37/53/30/185375330.db2.gz YSMNZJOSAVMVFR-HXUWFJFHSA-N 1 0 320.436 2.810 50 30 DFEARO O[C@](C#CC[NH+]1CCCCC1)(c1ccccc1)C1(O)CCCC1 ZINC000003683892 398348472 /nfs/dbraw/zinc/34/84/72/398348472.db2.gz SBPVPPAJDUYBAV-HXUWFJFHSA-N 1 0 313.441 2.669 50 30 DFEARO Cc1nn(-c2ccccc2)c(C)c1[P+](C)(N(C)C)N(C)C ZINC000005677837 398352720 /nfs/dbraw/zinc/35/27/20/398352720.db2.gz QLINRCDRRIGATA-UHFFFAOYSA-N 1 0 305.386 2.715 50 30 DFEARO CC[NH+]=C(NCc1c(C)noc1C)NCC(C1CC1)C1CC1 ZINC000095406719 185355856 /nfs/dbraw/zinc/35/58/56/185355856.db2.gz QVMOYBALGVXRTJ-UHFFFAOYSA-N 1 0 304.438 2.783 50 30 DFEARO CC[N@@H+]1C[C@H](C)N(C(=O)Nc2ccc(F)cc2C#N)C[C@@H]1C ZINC000095452113 185369107 /nfs/dbraw/zinc/36/91/07/185369107.db2.gz HRKCZTRURVKKGY-RYUDHWBXSA-N 1 0 304.369 2.644 50 30 DFEARO C=CCNC1=[NH+][C@@H](c2cc(OC)c(OC)c(OC)c2)CS1 ZINC000019878278 398408170 /nfs/dbraw/zinc/40/81/70/398408170.db2.gz KJWXAZXKSWLGFU-LLVKDONJSA-N 1 0 308.403 2.632 50 30 DFEARO C[C@H](c1cccc(C#N)c1)N1CC[NH+](C[C@@H]2CCC=CO2)CC1 ZINC000252488653 398419637 /nfs/dbraw/zinc/41/96/37/398419637.db2.gz IWENFIHKXLHSLD-APWZRJJASA-N 1 0 311.429 2.930 50 30 DFEARO CC(C)[C@@](C)(C#N)NC(=O)C[NH2+]C(C)(C)c1ccc(F)cc1 ZINC000069841405 398586357 /nfs/dbraw/zinc/58/63/57/398586357.db2.gz KHBQPTDZZGBJLR-QGZVFWFLSA-N 1 0 305.397 2.705 50 30 DFEARO CC[N@@H+]1CC[C@H](N(C)C(=O)Nc2cccc(C#N)c2)C[C@@H]1C ZINC000072305958 191118064 /nfs/dbraw/zinc/11/80/64/191118064.db2.gz NVXHJZLUKJMEAM-BBRMVZONSA-N 1 0 300.406 2.895 50 30 DFEARO C=CCC[C@H](C[N@@H+](C)CC)Oc1ccc(S(C)(=O)=O)cc1 ZINC000072430904 191162983 /nfs/dbraw/zinc/16/29/83/191162983.db2.gz VLOQWLDMMOINGX-OAHLLOKOSA-N 1 0 311.447 2.755 50 30 DFEARO CCOC(=O)c1sc2ncc([N+](=O)[O-])cc2c1/[NH+]=C/N(C)C ZINC000004321456 181097445 /nfs/dbraw/zinc/09/74/45/181097445.db2.gz KZKIKAZORQRQSW-VIZOYTHASA-N 1 0 322.346 2.603 50 30 DFEARO C[C@H]1C[C@H](C)C[NH+](CCOCCOc2ccc(C#N)cc2)C1 ZINC000004841871 181161357 /nfs/dbraw/zinc/16/13/57/181161357.db2.gz IAJBQDGKWMAFFC-HOTGVXAUSA-N 1 0 302.418 2.932 50 30 DFEARO N#CCSCCC[NH+]1CCC(C(=O)N2CCCCCC2)CC1 ZINC000074981046 191401050 /nfs/dbraw/zinc/40/10/50/191401050.db2.gz KYMFXHSQLSFBND-UHFFFAOYSA-N 1 0 323.506 2.748 50 30 DFEARO O=C(C[n+]1csc2ccccc21)Nc1ccc([N+](=O)[O-])cc1 ZINC000048524240 398785878 /nfs/dbraw/zinc/78/58/78/398785878.db2.gz YXDRZCSSDVEZGF-UHFFFAOYSA-O 1 0 314.346 2.736 50 30 DFEARO COc1cccc([C@H]2C[C@@H](O)C[N@@H+]2Cc2cccc(C#N)c2)c1 ZINC000282125261 216760716 /nfs/dbraw/zinc/76/07/16/216760716.db2.gz JSBIYKTXMPJOFZ-IEBWSBKVSA-N 1 0 308.381 2.875 50 30 DFEARO COc1ccc(N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000019797725 182150850 /nfs/dbraw/zinc/15/08/50/182150850.db2.gz IQHMJPZDJHTOBA-UHFFFAOYSA-N 1 0 307.397 2.889 50 30 DFEARO CC(C)NC(=S)NN=C1CC[NH+](Cc2ccccc2)CC1 ZINC000056663660 184017188 /nfs/dbraw/zinc/01/71/88/184017188.db2.gz BVALPCSJMGWXTC-UHFFFAOYSA-N 1 0 304.463 2.511 50 30 DFEARO Cc1c(C[NH2+][C@H]2CCN(Cc3ccccc3)C2)cc(C#N)n1C ZINC000057985126 184064410 /nfs/dbraw/zinc/06/44/10/184064410.db2.gz DXRYLIPIGVLJIW-SFHVURJKSA-N 1 0 308.429 2.569 50 30 DFEARO CNC(NCC1(c2cccc(Br)c2)CCC1)=[NH+]C ZINC000058326825 184105654 /nfs/dbraw/zinc/10/56/54/184105654.db2.gz SBEYHBGNKSWZBO-UHFFFAOYSA-N 1 0 310.239 2.666 50 30 DFEARO C=CC[N@@H+](Cc1cc(=O)n2c(C)csc2n1)C1CCCC1 ZINC000077206176 542477809 /nfs/dbraw/zinc/47/78/09/542477809.db2.gz XTJVWGSKDWVAJH-UHFFFAOYSA-N 1 0 303.431 2.995 50 30 DFEARO CCCCCCCCCCOC(=O)C[n+]1ccc(C(N)=O)cc1 ZINC000100857520 256565848 /nfs/dbraw/zinc/56/58/48/256565848.db2.gz IPWPISJYOBATQU-UHFFFAOYSA-O 1 0 321.441 2.757 50 30 DFEARO C=C(C)C[C@@H](C)C(=O)NCC1([NH+]2CCCCC2)CCOCC1 ZINC000183844892 256591386 /nfs/dbraw/zinc/59/13/86/256591386.db2.gz AGWGAHVSQCFUSZ-MRXNPFEDSA-N 1 0 308.466 2.740 50 30 DFEARO C[NH+]=C(NCc1ccc(OC)c(OC2CCCC2)c1)NC1CC1 ZINC000097001173 257272178 /nfs/dbraw/zinc/27/21/78/257272178.db2.gz QWWQXIIHHGNUNV-UHFFFAOYSA-N 1 0 317.433 2.844 50 30 DFEARO C=CCn1c(SC[C@H]2CCCCO2)nnc1C1CC[NH2+]CC1 ZINC000426389697 257252095 /nfs/dbraw/zinc/25/20/95/257252095.db2.gz OGVDMPDDWRTMGW-CQSZACIVSA-N 1 0 322.478 2.592 50 30 DFEARO CCCCCNC(=[NH2+])NN=Cc1c[nH]c2ccc(OC)cc12 ZINC000242522171 257259454 /nfs/dbraw/zinc/25/94/54/257259454.db2.gz IKBKZGMPCYNSLU-UHFFFAOYSA-N 1 0 301.394 2.815 50 30 investigational DFEARO C#CC[N@@H+](Cc1cccc(C(N)=O)c1)[C@@H]1CCc2ccccc21 ZINC000052846013 425885936 /nfs/dbraw/zinc/88/59/36/425885936.db2.gz CJPDNXVDHAWYMQ-LJQANCHMSA-N 1 0 304.393 2.908 50 30 DFEARO C=CCc1cc(C[N@@H+]2CCC(=O)NC[C@H]2C)ccc1OCC ZINC000055227451 425892601 /nfs/dbraw/zinc/89/26/01/425892601.db2.gz AZZSPTMMEMZYNX-CQSZACIVSA-N 1 0 302.418 2.524 50 30 DFEARO C=CCC[C@H](C[NH+]1CCCC1)Oc1ccc(C(=O)NCC)cn1 ZINC000067852475 425914123 /nfs/dbraw/zinc/91/41/23/425914123.db2.gz LQLUJXZZVDKAHB-MRXNPFEDSA-N 1 0 317.433 2.641 50 30 DFEARO C[NH+](C)CCNc1oc(COc2cccc(Cl)c2)nc1C#N ZINC000000544363 425567551 /nfs/dbraw/zinc/56/75/51/425567551.db2.gz KKMICNLQNWYLJN-UHFFFAOYSA-N 1 0 320.780 2.752 50 30 DFEARO COc1ccc(C(=O)C[n+]2cccc(Br)c2)cc1 ZINC000001667107 425585056 /nfs/dbraw/zinc/58/50/56/425585056.db2.gz QKOHDTUYTWQQLO-UHFFFAOYSA-N 1 0 307.167 2.628 50 30 DFEARO C=CC[NH2+][C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O ZINC000002885328 425607221 /nfs/dbraw/zinc/60/72/21/425607221.db2.gz BUASNCXCKLONHX-QGZVFWFLSA-N 1 0 322.364 2.886 50 30 DFEARO C=CC[NH2+]Cc1ccc(OCC(=O)NC(C)(C)C)c(OCC)c1 ZINC000008254406 425664255 /nfs/dbraw/zinc/66/42/55/425664255.db2.gz CXWQKMCERKGBIA-UHFFFAOYSA-N 1 0 320.433 2.654 50 30 DFEARO COc1ccc(C(=[NH2+])NOC(=O)CCCc2ccccc2)cc1 ZINC000004318730 425618773 /nfs/dbraw/zinc/61/87/73/425618773.db2.gz RUHRKHHBQBMAAR-UHFFFAOYSA-N 1 0 312.369 2.882 50 30 DFEARO C[C@@H]([NH2+]C[C@H](O)COc1ccc(C#N)cc1)c1ccc(F)cc1 ZINC000012979839 425745003 /nfs/dbraw/zinc/74/50/03/425745003.db2.gz YFCHWKOTJRPCOQ-DYVFJYSZSA-N 1 0 314.360 2.788 50 30 DFEARO CN(C)c1ccc(/C=[NH+]\N2CCN(c3ccccc3)CC2)cc1 ZINC000013113990 425749059 /nfs/dbraw/zinc/74/90/59/425749059.db2.gz BROYTAFMUNFGBQ-SILNSSARSA-N 1 0 308.429 2.909 50 30 DFEARO C[C@@H](CNC(=O)Nc1ccc(C#N)cc1)[N@@H+]1CCCC[C@@H]1C ZINC000045956189 425863451 /nfs/dbraw/zinc/86/34/51/425863451.db2.gz OWVLSYWOKFDDNO-KBPBESRZSA-N 1 0 300.406 2.943 50 30 DFEARO C=C(C)C[N@@H+](CC)C[C@@H](O)COc1cccc(C(=O)OCC)c1 ZINC000046444514 425864981 /nfs/dbraw/zinc/86/49/81/425864981.db2.gz LYJFMPYJRCJVPP-MRXNPFEDSA-N 1 0 321.417 2.501 50 30 DFEARO C=CC[N@@H+](C[C@@H](C)O)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146675 425845055 /nfs/dbraw/zinc/84/50/55/425845055.db2.gz ZGJVNCWXLWTILY-DOMZBBRYSA-N 1 0 308.809 2.702 50 30 DFEARO C[C@@H]1CN(C(C)(C)C[NH2+]Cc2ccc(C#N)cc2)C[C@H](C)O1 ZINC000048314399 425874300 /nfs/dbraw/zinc/87/43/00/425874300.db2.gz FNILTKBVZXXQMC-GASCZTMLSA-N 1 0 301.434 2.536 50 30 DFEARO Cc1cccc(N2CC[N@H+](CCCSCC#N)[C@@H](C)C2)n1 ZINC000107147147 425984687 /nfs/dbraw/zinc/98/46/87/425984687.db2.gz PNHXYBTWFMLICC-HNNXBMFYSA-N 1 0 304.463 2.547 50 30 DFEARO C[NH+]=C(NCc1ccccc1)NCc1cccc(OC)c1OC ZINC000071804088 425989868 /nfs/dbraw/zinc/98/98/68/425989868.db2.gz BVVUMZLXUNYOHX-UHFFFAOYSA-N 1 0 313.401 2.569 50 30 DFEARO C=C(Cl)C[N@H+]1CCC[C@H]([C@@H](C)NC(=O)NC(C)(C)C)C1 ZINC000071915926 426004104 /nfs/dbraw/zinc/00/41/04/426004104.db2.gz BUHBIWCJLCVYGB-OLZOCXBDSA-N 1 0 301.862 2.937 50 30 DFEARO C[NH+](C)CCN(Cc1ccccn1)C(=O)Nc1cccc(C#N)c1 ZINC000069816466 425959264 /nfs/dbraw/zinc/95/92/64/425959264.db2.gz NWXZJPPOGDYFBF-UHFFFAOYSA-N 1 0 323.400 2.549 50 30 DFEARO C[C@@H]1C[N@@H+](CCCCNc2cccc(F)c2C#N)C[C@H](C)O1 ZINC000075109711 426062799 /nfs/dbraw/zinc/06/27/99/426062799.db2.gz QRTWPQJYRVFARR-OKILXGFUSA-N 1 0 305.397 2.999 50 30 DFEARO COc1ccc(NC(=[NH2+])NCc2ccc(SC)cc2)cn1 ZINC000072272522 426012287 /nfs/dbraw/zinc/01/22/87/426012287.db2.gz GMKZBGPBYJVUNC-UHFFFAOYSA-N 1 0 302.403 2.548 50 30 DFEARO C=CCC[C@@H](C[N@@H+]1CCCOCC1)Oc1ncc(Cl)cn1 ZINC000072410914 426015740 /nfs/dbraw/zinc/01/57/40/426015740.db2.gz ZRSJEQVWQDHYLD-AWEZNQCLSA-N 1 0 311.813 2.566 50 30 DFEARO C=CCC[C@H](C[NH+]1CCSCC1)Oc1ccc(C#N)cn1 ZINC000072439277 426015752 /nfs/dbraw/zinc/01/57/52/426015752.db2.gz RXTQCRIJWZKJAR-OAHLLOKOSA-N 1 0 303.431 2.716 50 30 DFEARO C[NH+](C)C1CCN(c2ccc(C#N)cc2Br)CC1 ZINC000116942683 426201996 /nfs/dbraw/zinc/20/19/96/426201996.db2.gz OSOWSYVATBOZLZ-UHFFFAOYSA-N 1 0 308.223 2.851 50 30 DFEARO N#C[C@@H]1CCCN(C(=O)C[NH+]2CCC(c3ccccc3)CC2)C1 ZINC000095360624 426368610 /nfs/dbraw/zinc/36/86/10/426368610.db2.gz OMEHPRMPNKXIFL-INIZCTEOSA-N 1 0 311.429 2.628 50 30 DFEARO C#CCOc1ccc([C@H](C)[NH2+]Cc2cccc(C(=O)NC)c2)cc1 ZINC000095420968 426372818 /nfs/dbraw/zinc/37/28/18/426372818.db2.gz NSBBZAVSFXPFJP-HNNXBMFYSA-N 1 0 322.408 2.909 50 30 DFEARO C[N@H+](CCOc1cccc(C#N)c1)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C ZINC000096419619 426419383 /nfs/dbraw/zinc/41/93/83/426419383.db2.gz PANLMTNGAHZJGA-BBWFWOEESA-N 1 0 300.402 2.682 50 30 DFEARO CC(C)[C@@H](CNc1c(F)cc(C#N)cc1F)N1CC[NH+](C)CC1 ZINC000096429129 426422108 /nfs/dbraw/zinc/42/21/08/426422108.db2.gz GAZFHBISUZMVEH-MRXNPFEDSA-N 1 0 322.403 2.520 50 30 DFEARO C[C@@H]1CC[C@H](CO)C[N@@H+]1Cc1ccc(C#N)cc1Br ZINC000096496430 426436472 /nfs/dbraw/zinc/43/64/72/426436472.db2.gz IVZCBADXBDQNET-YPMHNXCESA-N 1 0 323.234 2.914 50 30 DFEARO CC[NH+](CC)C1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 ZINC000096503193 426438227 /nfs/dbraw/zinc/43/82/27/426438227.db2.gz IENZQPJKJWTXJT-UHFFFAOYSA-N 1 0 302.378 2.777 50 30 DFEARO N#CCCC[NH+]1CCC(Cn2cc(Br)cn2)CC1 ZINC000097084108 426446863 /nfs/dbraw/zinc/44/68/63/426446863.db2.gz SEXNTPZMKZWRCT-UHFFFAOYSA-N 1 0 311.227 2.661 50 30 DFEARO COc1cccc([C@H]2CC(=O)C=C(NCCC[NH+](C)C)C2)c1 ZINC000100151358 426481051 /nfs/dbraw/zinc/48/10/51/426481051.db2.gz HCAJVWAJRMSAJN-OAHLLOKOSA-N 1 0 302.418 2.567 50 30 DFEARO CC1(C)CC(NC=C2C(=O)c3ccccc3C2=O)CC(C)(C)[NH2+]1 ZINC000100502418 426482493 /nfs/dbraw/zinc/48/24/93/426482493.db2.gz LJPKRTRTFPADMG-UHFFFAOYSA-N 1 0 312.413 2.848 50 30 DFEARO CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@@H+]1CC[C@@H](c2ccccc2)C1 ZINC000229720334 426638431 /nfs/dbraw/zinc/63/84/31/426638431.db2.gz SROABQGCSYRLFM-SUMDDJOVSA-N 1 0 313.445 2.919 50 30 DFEARO C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1CC[N@@H+](C)[C@@H]1c1ccccc1 ZINC000241644532 426716284 /nfs/dbraw/zinc/71/62/84/426716284.db2.gz PRNWPQPDKWEYGS-BRSBDYLESA-N 1 0 314.429 2.529 50 30 DFEARO CC[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(=O)Cc1ccc(C#N)cc1 ZINC000249699155 427138503 /nfs/dbraw/zinc/13/85/03/427138503.db2.gz WSJUVOHQGAGVQE-ZWKOTPCHSA-N 1 0 311.429 2.576 50 30 DFEARO C[C@@H](c1ccccc1)[NH+]1CCC(Nc2nccnc2C#N)CC1 ZINC000301308714 427788331 /nfs/dbraw/zinc/78/83/31/427788331.db2.gz DDLVBMISHNUVBO-AWEZNQCLSA-N 1 0 307.401 2.986 50 30 DFEARO N#Cc1cc(N2CCC[C@@H]([NH+]3CCCC3)C2)ccc1[N+](=O)[O-] ZINC000097379706 274920012 /nfs/dbraw/zinc/92/00/12/274920012.db2.gz YZFMSRHJYYUXLU-OAHLLOKOSA-N 1 0 300.362 2.531 50 30 DFEARO C[C@@](C#N)(NC(=O)C[N@@H+]1CCSC2(CCCCC2)C1)C1CC1 ZINC000096456394 289107404 /nfs/dbraw/zinc/10/74/04/289107404.db2.gz PTJPFDICDHEPHL-INIZCTEOSA-N 1 0 321.490 2.547 50 30 DFEARO C/C(=N\OCC[NH+]1CCCCC1)[C@@H]1COc2ccccc2O1 ZINC000012343335 331529137 /nfs/dbraw/zinc/52/91/37/331529137.db2.gz CRHBKGBQUXESLW-AATZCTEQSA-N 1 0 304.390 2.705 50 30 DFEARO CN(CCC#N)C(=O)CC[N@@H+]1CCC[C@H]1c1cccc(F)c1 ZINC000089340311 332066734 /nfs/dbraw/zinc/06/67/34/332066734.db2.gz YGSPKDLYMKTCNC-INIZCTEOSA-N 1 0 303.381 2.725 50 30 DFEARO C=CCOc1ccc(C[NH2+]C[C@@H]2CCCN2CC)cc1OC ZINC000022936359 519034118 /nfs/dbraw/zinc/03/41/18/519034118.db2.gz ZEURBSPWAZNIKX-INIZCTEOSA-N 1 0 304.434 2.834 50 30 DFEARO C=CCSCC(=O)NCC1CC[NH+](Cc2cccs2)CC1 ZINC000058331017 519075409 /nfs/dbraw/zinc/07/54/09/519075409.db2.gz AEYGDZOPFAKWMO-UHFFFAOYSA-N 1 0 324.515 2.996 50 30 DFEARO C[C@@](C#N)(NC(=O)C[N@H+](C1CC1)[C@@H]1CCc2ccccc21)C1CC1 ZINC000058217907 525737657 /nfs/dbraw/zinc/73/76/57/525737657.db2.gz DMKMPEMNQUVXEG-QUCCMNQESA-N 1 0 323.440 2.947 50 30 DFEARO N#CCSCCC[NH+]1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000088523952 526477570 /nfs/dbraw/zinc/47/75/70/526477570.db2.gz PETAMFZZZVCXAU-QGZVFWFLSA-N 1 0 314.458 2.516 50 30 DFEARO CC(=O)N(C[C@@H]1CCC[N@@H+]1Cc1cc(C#N)cs1)C1CC1 ZINC000328637259 526493524 /nfs/dbraw/zinc/49/35/24/526493524.db2.gz ONICFFFUKLVIFY-HNNXBMFYSA-N 1 0 303.431 2.595 50 30 DFEARO CC(=O)N(C[C@@H]1CCC[N@@H+]1Cc1ccc(C#N)s1)C1CC1 ZINC000328654713 526494495 /nfs/dbraw/zinc/49/44/95/526494495.db2.gz XRXQCQLQERMSBY-AWEZNQCLSA-N 1 0 303.431 2.595 50 30 DFEARO [NH2+]=C(NCc1ccco1)NCc1ccccc1Br ZINC000058304754 526800093 /nfs/dbraw/zinc/80/00/93/526800093.db2.gz ZWHQBSHKRIYGSP-UHFFFAOYSA-N 1 0 308.179 2.647 50 30 DFEARO CC(C)C[N@@H+]1CCCn2nc(CNc3ccc(C#N)cn3)cc2C1 ZINC000082115735 192357823 /nfs/dbraw/zinc/35/78/23/192357823.db2.gz AZOJFFQJOXVLBM-UHFFFAOYSA-N 1 0 324.432 2.624 50 30 DFEARO CC(C)C[N@@H+]1CCCn2nc(CNc3ncccc3C#N)cc2C1 ZINC000082147290 192361755 /nfs/dbraw/zinc/36/17/55/192361755.db2.gz HMFXYYOIXXFZEX-UHFFFAOYSA-N 1 0 324.432 2.624 50 30 DFEARO C=C(C)CN(C)C(=O)NC1CC[NH+]([C@H](C)c2ccncc2)CC1 ZINC000181592514 199324330 /nfs/dbraw/zinc/32/43/30/199324330.db2.gz MPKJHDUWFONEQS-OAHLLOKOSA-N 1 0 316.449 2.825 50 30 DFEARO C[N@H+](Cc1ccccn1)[C@@H]1CCCN(c2cc(C#N)ccn2)CC1 ZINC000328586340 530005319 /nfs/dbraw/zinc/00/53/19/530005319.db2.gz FRDZQVIRPZDVQN-GOSISDBHSA-N 1 0 321.428 2.839 50 30 DFEARO COC(=NC(=O)c1ccccc1Cl)NCC[NH+]1CCCCC1 ZINC000035819780 398552335 /nfs/dbraw/zinc/55/23/35/398552335.db2.gz DRQAVSJJFQQQLP-UHFFFAOYSA-N 1 0 323.824 2.558 50 30 DFEARO CC(=O)N[C@]1(c2noc(C)n2)CC[N@H+](C[C@H]2CC=CCC2)C1 ZINC000328623127 398566024 /nfs/dbraw/zinc/56/60/24/398566024.db2.gz IWVRRNJAWBSDRG-GOEBONIOSA-N 1 0 304.394 2.612 50 30 DFEARO C[C@H](OCC1CC1)C(=O)NC[C@@H]1CC[N@H+](C)[C@H]1c1cccnc1 ZINC000328636839 398568261 /nfs/dbraw/zinc/56/82/61/398568261.db2.gz VRPRLLWUTAIVFE-JQFCIGGWSA-N 1 0 317.433 2.846 50 30 DFEARO CC(=O)N[C@]1(c2noc(C)n2)CC[N@H+](Cc2ccc(C)s2)C1 ZINC000328645983 398568536 /nfs/dbraw/zinc/56/85/36/398568536.db2.gz ZXDZZWRBVLRWMX-OAHLLOKOSA-N 1 0 320.418 2.826 50 30 DFEARO CCNC(NCCc1nc(-c2ccc(Cl)cc2)no1)=[NH+]CC ZINC000069672816 398580394 /nfs/dbraw/zinc/58/03/94/398580394.db2.gz GSNAOQJOPGXANW-UHFFFAOYSA-N 1 0 321.812 2.508 50 30 DFEARO CC(C)[N@H+](CCOC[C@H]1CCCO1)Cc1ccc(C#N)cc1 ZINC000072294847 398614672 /nfs/dbraw/zinc/61/46/72/398614672.db2.gz XUOXUIVORLZZKS-GOSISDBHSA-N 1 0 302.418 2.964 50 30 DFEARO N#Cc1ccccc1C[N@H+]1CCCC[C@@H]1CCN1CCCC1=O ZINC000072161587 191062381 /nfs/dbraw/zinc/06/23/81/191062381.db2.gz DMVROCIHYKNIHN-GOSISDBHSA-N 1 0 311.429 2.925 50 30 DFEARO C[C@@H]1CCCC[C@H]1[NH2+]CC(=O)N(C)Cc1cc(C#N)ccc1F ZINC000097096393 398663855 /nfs/dbraw/zinc/66/38/55/398663855.db2.gz OVCPNVNXXJFBIZ-CXAGYDPISA-N 1 0 317.408 2.824 50 30 DFEARO C=CC[NH+]=C(NCc1ccccn1)N[C@@H]1CCOc2ccccc21 ZINC000073807016 398701838 /nfs/dbraw/zinc/70/18/38/398701838.db2.gz RTFPPJKZCMOPIZ-QGZVFWFLSA-N 1 0 322.412 2.827 50 30 DFEARO N#Cc1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc1 ZINC000003325770 181005575 /nfs/dbraw/zinc/00/55/75/181005575.db2.gz ATVFJDZEFOERFD-INIZCTEOSA-N 1 0 309.369 2.718 50 30 DFEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCCC4)[C@H]3[C@@H]3O[C@]312 ZINC000004028624 181064241 /nfs/dbraw/zinc/06/42/41/181064241.db2.gz HETBODHYGDLWHI-CZXYUPSJSA-N 1 0 319.445 2.608 50 30 DFEARO N#Cc1c(N)nc2c(c1-c1ccc([C@H]3CCCCO3)o1)C[NH2+]CC2 ZINC000072131732 283077847 /nfs/dbraw/zinc/07/78/47/283077847.db2.gz VQSOMJLPMUNPHY-CQSZACIVSA-N 1 0 324.384 2.683 50 30 DFEARO N#Cc1ccccc1OCC[N@H+]1CCC[C@@H]1[C@@H]1CCCC[C@H]1O ZINC000281574265 216393014 /nfs/dbraw/zinc/39/30/14/216393014.db2.gz ZGEMUOAQINGELQ-RCCFBDPRSA-N 1 0 314.429 2.953 50 30 DFEARO CN(C)C(=[NH+][C@H]1C[C@H]1c1ccc(Br)cc1)N(C)C ZINC000170621549 399012826 /nfs/dbraw/zinc/01/28/26/399012826.db2.gz WUDKVJWTGIJSMA-STQMWFEESA-N 1 0 310.239 2.784 50 30 DFEARO Cc1cc[n+](CC(=O)Nc2ccc(Br)c(C)c2)cc1 ZINC000006834529 181397718 /nfs/dbraw/zinc/39/77/18/181397718.db2.gz DRNMJTKKEJAPOC-UHFFFAOYSA-O 1 0 320.210 2.992 50 30 DFEARO CC(=O)N[C@@H]1C[N@H+](Cc2cccc(C#N)c2)C[C@H]1c1ccc(C)o1 ZINC000091906725 193124528 /nfs/dbraw/zinc/12/45/28/193124528.db2.gz GDNWJWMGHLQXGS-QZTJIDSGSA-N 1 0 323.396 2.564 50 30 DFEARO C#CCOc1ccc(C[N@@H+]2CCc3ccccc3[C@@H]2CO)cc1 ZINC000093455506 193254043 /nfs/dbraw/zinc/25/40/43/193254043.db2.gz KQQHDZHGYYHBRZ-FQEVSTJZSA-N 1 0 307.393 2.790 50 30 DFEARO CNC(NCc1ccc(OCc2cccc(F)c2)cc1)=[NH+]C ZINC000061735276 399162972 /nfs/dbraw/zinc/16/29/72/399162972.db2.gz LXBHQJRXZXWBKZ-UHFFFAOYSA-N 1 0 301.365 2.700 50 30 DFEARO Cc1cc(N(C)CCCc2[nH]nc(N)c2C#N)c2ccccc2[nH+]1 ZINC000024831808 182392156 /nfs/dbraw/zinc/39/21/56/182392156.db2.gz BLCYOCKTIZFOMB-UHFFFAOYSA-N 1 0 320.400 2.789 50 30 DFEARO C[C@@H]1C[C@@H](C)C[NH+](CCNC(=O)Nc2ccc(C#N)cc2)C1 ZINC000040145650 183040254 /nfs/dbraw/zinc/04/02/54/183040254.db2.gz UIBFOJBHGMADIF-ZIAGYGMSSA-N 1 0 300.406 2.658 50 30 DFEARO OCCC#Cc1ccc(C[N@@H+]2CC[C@@]3(O)CCCC[C@H]3C2)cc1 ZINC000065382326 184332522 /nfs/dbraw/zinc/33/25/22/184332522.db2.gz CADCOQAKHOZVCM-PMACEKPBSA-N 1 0 313.441 2.548 50 30 DFEARO N#Cc1ccc(NC[C@H]2CC[N@H+](CCOc3ccccc3)C2)nc1 ZINC000065512161 184357263 /nfs/dbraw/zinc/35/72/63/184357263.db2.gz SEZFYHSDZHECGO-QGZVFWFLSA-N 1 0 322.412 2.766 50 30 DFEARO CC(=O)Nc1ccn([C@@H]2CC[N@H+](Cc3cc(C#N)cs3)C2)n1 ZINC000328626760 257263551 /nfs/dbraw/zinc/26/35/51/257263551.db2.gz MBBVKDZDLSYVHA-CYBMUJFWSA-N 1 0 315.402 2.871 50 30 DFEARO COCC1(CNC(=O)N2CCC[N@@H+](C3CCCC3)CC2)CCC1 ZINC000328586263 257265773 /nfs/dbraw/zinc/26/57/73/257265773.db2.gz IXMBAFIHSPJFBC-UHFFFAOYSA-N 1 0 323.481 2.667 50 30 DFEARO C#CC[N@@H+](Cc1cccc(C(N)=O)c1)[C@H]1CCc2ccccc21 ZINC000052846014 425885950 /nfs/dbraw/zinc/88/59/50/425885950.db2.gz CJPDNXVDHAWYMQ-IBGZPJMESA-N 1 0 304.393 2.908 50 30 DFEARO CC(=O)OC(C)(C)C#CC[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000055236084 425892693 /nfs/dbraw/zinc/89/26/93/425892693.db2.gz GNWAMRKWTSNQHE-KRWDZBQOSA-N 1 0 300.402 2.954 50 30 DFEARO N#Cc1ccccc1C[N@H+]1CCC[C@H](CNC(=O)c2ccc[nH]2)C1 ZINC000067804392 425913424 /nfs/dbraw/zinc/91/34/24/425913424.db2.gz VXXCZJCMBUDSNW-OAHLLOKOSA-N 1 0 322.412 2.528 50 30 DFEARO C[NH+]1CCN(/C=N/c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000000133240 425539321 /nfs/dbraw/zinc/53/93/21/425539321.db2.gz UJIPTLIUVKIFMC-QGMBQPNBSA-N 1 0 306.719 2.661 50 30 DFEARO CN(C)c1nccc(N(CC[NH+](C)C)Cc2ccccc2)c1C#N ZINC000000210132 425545210 /nfs/dbraw/zinc/54/52/10/425545210.db2.gz UWCHZLHBUCHJFR-UHFFFAOYSA-N 1 0 323.444 2.587 50 30 DFEARO O=C(C[n+]1ccc(-c2ccccc2)nc1)c1cccc([N+](=O)[O-])c1 ZINC000003121742 425610382 /nfs/dbraw/zinc/61/03/82/425610382.db2.gz ASRXQIBQPVALET-UHFFFAOYSA-N 1 0 320.328 2.827 50 30 DFEARO C=C(C)C[N@H+](CC)CCC(=O)Nc1ccc(OC)cc1OC ZINC000001878910 425587137 /nfs/dbraw/zinc/58/71/37/425587137.db2.gz MQDBYDXONIDLKY-UHFFFAOYSA-N 1 0 306.406 2.930 50 30 DFEARO COc1ccc2c(ccc[n+]2CC(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000002544943 425595433 /nfs/dbraw/zinc/59/54/33/425595433.db2.gz UZJPOKGFUFQLNE-UHFFFAOYSA-N 1 0 323.328 2.927 50 30 DFEARO Cc1ccc(C(=O)ONC(=[NH2+])Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000012655577 425735788 /nfs/dbraw/zinc/73/57/88/425735788.db2.gz GOMRIVXMJUKJHP-UHFFFAOYSA-N 1 0 313.313 2.575 50 30 DFEARO C=CC[N@@H+]1C[C@@H](C(=O)OC)C[C@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000049582166 425879899 /nfs/dbraw/zinc/87/98/99/425879899.db2.gz IACRGBGBDYCBKO-JLJPHGGASA-N 1 0 310.397 2.857 50 30 DFEARO O=C(Nc1nnc(CC[NH+]2CCCCC2)s1)c1cccnc1 ZINC000049947052 425880863 /nfs/dbraw/zinc/88/08/63/425880863.db2.gz OTIQJKIGTXNXRS-UHFFFAOYSA-N 1 0 317.418 2.598 50 30 DFEARO CCCCNC(=[NH2+])NCC1(c2cccc(F)c2)CCOCC1 ZINC000071847253 425994654 /nfs/dbraw/zinc/99/46/54/425994654.db2.gz FIRUKMCWMSJOHY-UHFFFAOYSA-N 1 0 307.413 2.578 50 30 DFEARO N#Cc1ccc(C[N@@H+]2CCCN(c3ncccc3C#N)CC2)cc1 ZINC000071873528 425997627 /nfs/dbraw/zinc/99/76/27/425997627.db2.gz PFASRKXUUHDSDE-UHFFFAOYSA-N 1 0 317.396 2.537 50 30 DFEARO Cc1nc(C)n(C[C@H]2CCC[N@H+](Cc3ccccc3C#N)C2)n1 ZINC000071875112 425998018 /nfs/dbraw/zinc/99/80/18/425998018.db2.gz VHWXEHBNEQLVPW-INIZCTEOSA-N 1 0 309.417 2.679 50 30 DFEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@@H](C)CC[C@H]2CCCO2)CC1 ZINC000071879851 425998918 /nfs/dbraw/zinc/99/89/18/425998918.db2.gz BALMTMATRDLJJP-DOTOQJQBSA-N 1 0 323.481 2.674 50 30 DFEARO COc1cc2c(cc1OC)C[N@H+](CCCSCC#N)CC2 ZINC000074981313 426059637 /nfs/dbraw/zinc/05/96/37/426059637.db2.gz FLQDKTXDQIWPAP-UHFFFAOYSA-N 1 0 306.431 2.709 50 30 DFEARO C=C(C)CNC(=[NH2+])NCc1ccc(NC(=O)c2ccco2)cc1 ZINC000072272417 426011817 /nfs/dbraw/zinc/01/18/17/426011817.db2.gz GWIGXLNLSYDOQL-UHFFFAOYSA-N 1 0 312.373 2.512 50 30 DFEARO CC[C@@H](C)NC(=[NH2+])NCc1ccc(OCc2cccnc2)cc1 ZINC000072280457 426011903 /nfs/dbraw/zinc/01/19/03/426011903.db2.gz QGXDOEGTRFXOEG-CQSZACIVSA-N 1 0 312.417 2.863 50 30 DFEARO C[N@H+](CCCCC#N)C[C@@H](c1cccs1)N1CCOCC1 ZINC000075603883 426078535 /nfs/dbraw/zinc/07/85/35/426078535.db2.gz SBAPMYXEMPQNAB-HNNXBMFYSA-N 1 0 307.463 2.747 50 30 DFEARO C=CC[N@H+]1CC[C@@H](CNC(=O)Nc2ccc(OCC)cc2F)C1 ZINC000096139435 426400049 /nfs/dbraw/zinc/40/00/49/426400049.db2.gz CBGQSLOPUARXMD-ZDUSSCGKSA-N 1 0 321.396 2.854 50 30 DFEARO Cc1cc(C)c(C#N)c(N2C[C@H]3CC[C@H](C[N@H+]3CC3CC3)C2)n1 ZINC000091503744 426342199 /nfs/dbraw/zinc/34/21/99/426342199.db2.gz GVLBVLIJCQBHAY-IAGOWNOFSA-N 1 0 310.445 2.881 50 30 DFEARO N#C[C@H]1CCCN(C(=O)C[NH+]2CCC(c3ccccc3)CC2)C1 ZINC000095360623 426367738 /nfs/dbraw/zinc/36/77/38/426367738.db2.gz OMEHPRMPNKXIFL-MRXNPFEDSA-N 1 0 311.429 2.628 50 30 DFEARO C=C(C)CN1CCC([NH2+]C2CCC(C(=O)OCC)CC2)CC1 ZINC000095988261 426383575 /nfs/dbraw/zinc/38/35/75/426383575.db2.gz JTUNRMONHCLYMU-UHFFFAOYSA-N 1 0 308.466 2.738 50 30 DFEARO N#Cc1ccc(N2CCC[C@@H](C[NH+]3CCOCC3)C2)cc1Cl ZINC000096429488 426422763 /nfs/dbraw/zinc/42/27/63/426422763.db2.gz LMCMEILYWRFVLK-AWEZNQCLSA-N 1 0 319.836 2.760 50 30 DFEARO C[S@@](=O)C[C@H]([NH2+]Cc1ccc(F)c(C#N)c1)c1ccccc1 ZINC000097109894 426450528 /nfs/dbraw/zinc/45/05/28/426450528.db2.gz SNFIBAURTJIDHA-JTSKRJEESA-N 1 0 316.401 2.907 50 30 DFEARO N#Cc1ccccc1CN1CCCO[C@H](C[NH+]2CCCCC2)C1 ZINC000215186736 426549174 /nfs/dbraw/zinc/54/91/74/426549174.db2.gz CHCXUNRXIYPKLL-LJQANCHMSA-N 1 0 313.445 2.635 50 30 DFEARO N#CC[C@@H]1C[C@H]2[C@@H](CCC[C@@H]2[NH2+]Cc2cccc3c2OCO3)O1 ZINC000221719487 426579257 /nfs/dbraw/zinc/57/92/57/426579257.db2.gz MJYFXYIOUYXKLN-LVQVYYBASA-N 1 0 314.385 2.745 50 30 DFEARO N#Cc1ccc2ncc(C[NH2+][C@@H]3CCOc4ccc(F)cc43)n2c1 ZINC000189584149 426897428 /nfs/dbraw/zinc/89/74/28/426897428.db2.gz QMZSOINSJNAITR-MRXNPFEDSA-N 1 0 322.343 2.958 50 30 DFEARO CC[N@@H+]1CCC[C@@H]1[C@H]1CCCN1C(=O)Cc1ccc(C#N)cc1 ZINC000249699153 427137174 /nfs/dbraw/zinc/13/71/74/427137174.db2.gz WSJUVOHQGAGVQE-QZTJIDSGSA-N 1 0 311.429 2.576 50 30 DFEARO C[C@@H]1C[N@H+](Cc2ccccn2)CC[C@H]1Nc1ncccc1C#N ZINC000252676494 427192964 /nfs/dbraw/zinc/19/29/64/427192964.db2.gz XGGQGEOVFNGGCF-RHSMWYFYSA-N 1 0 307.401 2.671 50 30 DFEARO Cc1cc(C(=O)NC2(C#N)CC[NH+](Cc3ccccc3)CC2)co1 ZINC000253425544 427208210 /nfs/dbraw/zinc/20/82/10/427208210.db2.gz DEORVCHHYSTSDG-UHFFFAOYSA-N 1 0 323.396 2.876 50 30 DFEARO N#Cc1ccc(C[N@H+]2CCCCCNC(=O)[C@@H]3CCC[C@@H]32)cc1 ZINC000257182943 427308241 /nfs/dbraw/zinc/30/82/41/427308241.db2.gz QMOXTIZHMJLCIC-MSOLQXFVSA-N 1 0 311.429 2.829 50 30 DFEARO C[C@@H](C[N@@H+]1CCC[C@H](C)C1)NC(=O)Nc1cccc(C#N)c1 ZINC000106138010 274218495 /nfs/dbraw/zinc/21/84/95/274218495.db2.gz FPWGMJQFHGZLAC-KBPBESRZSA-N 1 0 300.406 2.800 50 30 DFEARO CC(=O)[C@@]1(C)N(O)C(C)(C)C(c2ccc(Cl)c(C)c2)[N+]1=O ZINC000007813382 275499973 /nfs/dbraw/zinc/49/99/73/275499973.db2.gz HNOIJYHGCMSIKZ-OAHLLOKOSA-N 1 0 310.781 2.736 50 30 DFEARO COc1ccc(F)cc1-c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000071751338 295148738 /nfs/dbraw/zinc/14/87/38/295148738.db2.gz XYAKQIVKLHJQOL-GXFFZTMASA-N 1 0 324.359 2.699 50 30 DFEARO OCC#Cc1ccc(CN2CCCC[C@H]2C[NH+]2CCCC2)s1 ZINC000215416381 304822271 /nfs/dbraw/zinc/82/22/71/304822271.db2.gz WBZZKAYIOQLGRH-INIZCTEOSA-N 1 0 318.486 2.542 50 30 DFEARO N#C[C@@H]1CCC[C@H]([NH2+][C@H]2CCN(c3ccccc3F)C2=O)C1 ZINC000248766314 332638897 /nfs/dbraw/zinc/63/88/97/332638897.db2.gz GYHSQWCEFMBDJU-IPYPFGDCSA-N 1 0 301.365 2.603 50 30 DFEARO C#CC[NH2+]Cc1ccc(OCc2csc(C)n2)c(OC)c1 ZINC000057281498 518288264 /nfs/dbraw/zinc/28/82/64/518288264.db2.gz DRTHJJFPPXAZFC-UHFFFAOYSA-N 1 0 302.399 2.762 50 30 DFEARO C=C(C)C(C)(C)C(=O)NC[C@H]1CCC[N@H+](Cc2cc(C)n[nH]2)C1 ZINC000067688978 518587696 /nfs/dbraw/zinc/58/76/96/518587696.db2.gz CPHGFYLJGIHNMI-OAHLLOKOSA-N 1 0 318.465 2.649 50 30 DFEARO C=C(C)COc1c(C[NH2+]C[C@H](C)n2cncn2)cccc1OC ZINC000055224961 518608391 /nfs/dbraw/zinc/60/83/91/518608391.db2.gz BCUCZVNLKYNUFL-AWEZNQCLSA-N 1 0 316.405 2.592 50 30 DFEARO C=CCC[C@@H](C[NH+]1CCCC1)Oc1ccc(CNC(C)=O)cn1 ZINC000067821968 518709954 /nfs/dbraw/zinc/70/99/54/518709954.db2.gz PVMWCJWGWPVDAJ-KRWDZBQOSA-N 1 0 317.433 2.527 50 30 DFEARO C=CCN(Cc1cccc(OC)c1)C(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000055370009 518783526 /nfs/dbraw/zinc/78/35/26/518783526.db2.gz NLSWYHXCEWFSTR-LJQANCHMSA-N 1 0 324.424 2.780 50 30 DFEARO C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1cc(C)ccc1C ZINC000036097407 518983182 /nfs/dbraw/zinc/98/31/82/518983182.db2.gz KVGYCZNZXTUUEF-IBGZPJMESA-N 1 0 321.461 2.705 50 30 DFEARO CN(CCC#N)C(=O)C[NH+]1CCC(c2cc3ccccc3[nH]2)CC1 ZINC000058244843 522667543 /nfs/dbraw/zinc/66/75/43/522667543.db2.gz BSGQXINJDVYIGC-UHFFFAOYSA-N 1 0 324.428 2.719 50 30 DFEARO COCC[N@H+](Cc1cccs1)Cc1ccc(C#CCO)s1 ZINC000055226017 523767623 /nfs/dbraw/zinc/76/76/23/523767623.db2.gz XQBQKPQJGLHHFZ-UHFFFAOYSA-N 1 0 321.467 2.802 50 30 DFEARO CN(C(=O)[C@@H]1CCC[N@H+](Cc2ccccc2)C1)C1(C#N)CCC1 ZINC000058853370 523895458 /nfs/dbraw/zinc/89/54/58/523895458.db2.gz VKJQZZLGMXAHNO-QGZVFWFLSA-N 1 0 311.429 2.803 50 30 DFEARO C[N@H+](Cc1ccccn1)[C@H]1CCCN(c2cc(C#N)ccn2)CC1 ZINC000328586341 530005217 /nfs/dbraw/zinc/00/52/17/530005217.db2.gz FRDZQVIRPZDVQN-SFHVURJKSA-N 1 0 321.428 2.839 50 30 DFEARO CNC(=O)[C@@H](Cc1ccccc1)[NH2+]C[C@H]1CCO[C@@H]1C(C)C ZINC000328623408 398566222 /nfs/dbraw/zinc/56/62/22/398566222.db2.gz JCBAKJCUUBCPES-BRWVUGGUSA-N 1 0 304.434 2.835 50 30 DFEARO Cc1nc(C)n(C[C@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2F)n1 ZINC000069519374 398573966 /nfs/dbraw/zinc/57/39/66/398573966.db2.gz RAHAFBKPHZBRAQ-MRXNPFEDSA-N 1 0 313.380 2.570 50 30 DFEARO COC(=O)C[C@H]1CSCC[N@@H+]1[C@H](C)c1cccc(C#N)c1 ZINC000189925420 186250280 /nfs/dbraw/zinc/25/02/80/186250280.db2.gz HQCXLANSBQXTAL-DOMZBBRYSA-N 1 0 304.415 2.600 50 30 DFEARO CCNC(NCc1ccnc(N2CCCCCC2)c1)=[NH+]CC ZINC000097212419 398665138 /nfs/dbraw/zinc/66/51/38/398665138.db2.gz AEKLVFVYDYMZPA-UHFFFAOYSA-N 1 0 303.454 2.537 50 30 DFEARO CCNC(NCc1cnn(-c2ccc(Cl)cc2)c1)=[NH+]CC ZINC000097212543 398665346 /nfs/dbraw/zinc/66/53/46/398665346.db2.gz PDEUNYQAVVSAJQ-UHFFFAOYSA-N 1 0 305.813 2.601 50 30 DFEARO C=CCC[C@@H](C[NH+](C)C)Oc1ccc(C(=O)N2CCCC2)o1 ZINC000072420516 191156843 /nfs/dbraw/zinc/15/68/43/191156843.db2.gz UKDNDZDEJNFVIN-AWEZNQCLSA-N 1 0 306.406 2.791 50 30 DFEARO C(#Cc1ccccc1)C[N+]1(CC#Cc2ccccc2)CCOCC1 ZINC000004266990 181089843 /nfs/dbraw/zinc/08/98/43/181089843.db2.gz OYTHDFVBFKVFLK-UHFFFAOYSA-N 1 0 316.424 2.937 50 30 DFEARO C=CCN1CC2(CCC1=O)CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000091468958 193060376 /nfs/dbraw/zinc/06/03/76/193060376.db2.gz KPHKPVDNXSWILT-UHFFFAOYSA-N 1 0 323.440 2.949 50 30 DFEARO CC(C)C[N@@H+]1CC[C@@H](Cn2cc(-c3cccc(C#N)c3)nn2)C1 ZINC000091695363 193093311 /nfs/dbraw/zinc/09/33/11/193093311.db2.gz GBSLBOILWSDVHE-MRXNPFEDSA-N 1 0 309.417 2.795 50 30 DFEARO N#Cc1cccnc1NC[C@@H]1CC[N@H+](CCc2cccs2)C1 ZINC000065512458 184357465 /nfs/dbraw/zinc/35/74/65/184357465.db2.gz AABKWOFDJGKLMX-AWEZNQCLSA-N 1 0 312.442 2.991 50 30 DFEARO C[C@@H]1CN(c2nccnc2C#N)CCN1C/C=C/c1ccccc1 ZINC000155595403 197070251 /nfs/dbraw/zinc/07/02/51/197070251.db2.gz VBTLFMPLKSDVBL-CDVVCGDMSA-N 1 0 319.412 2.572 50 30 DFEARO CC(=O)Nc1ccn([C@@H]2CC[N@H+](CCOc3ccccc3)C2)n1 ZINC000328631082 257263680 /nfs/dbraw/zinc/26/36/80/257263680.db2.gz QOGMACVIGXAEDD-OAHLLOKOSA-N 1 0 314.389 2.817 50 30 DFEARO C[N@@H+]1CC[C@@H](CNC(=O)c2cscn2)[C@@H]1c1cccnc1 ZINC000328620339 257263968 /nfs/dbraw/zinc/26/39/68/257263968.db2.gz GXRWWRUVBDRBSP-JSGCOSHPSA-N 1 0 302.403 2.536 50 30 DFEARO COCCOCCNC(=O)CC[C@H](c1ccccc1)[NH+](C)C ZINC000328592761 257265384 /nfs/dbraw/zinc/26/53/84/257265384.db2.gz MYPSFZOKKPQXJA-MRXNPFEDSA-N 1 0 308.422 2.689 50 30 DFEARO COc1ccc([C@@H]2CCCCC[N@@H+]2CC(=O)NCCC#N)cc1 ZINC000022011658 286360922 /nfs/dbraw/zinc/36/09/22/286360922.db2.gz NYBYMDWIVVMZOJ-KRWDZBQOSA-N 1 0 315.417 2.642 50 30 DFEARO C[C@@H]([NH2+][C@@H](C)CO)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 ZINC000095988017 287049002 /nfs/dbraw/zinc/04/90/02/287049002.db2.gz AURRXUXQTLIUDS-UONOGXRCSA-N 1 0 323.396 2.842 50 30 DFEARO C=CCN(Cc1ccccc1OC)C(=O)C1(C)CC[NH2+]CC1 ZINC000055242292 425892545 /nfs/dbraw/zinc/89/25/45/425892545.db2.gz KGAJWZIXXOOYOD-UHFFFAOYSA-N 1 0 302.418 2.600 50 30 DFEARO C=C(C)COc1ccccc1C[N@H+]1CC[C@H](C(=O)NCC)C1 ZINC000055327955 425892798 /nfs/dbraw/zinc/89/27/98/425892798.db2.gz YQTUJFDFMBHXHJ-INIZCTEOSA-N 1 0 302.418 2.600 50 30 DFEARO C=CCn1cc(C[NH2+]C[C@H](O)c2ccccc2Cl)c(C)n1 ZINC000055310038 425892905 /nfs/dbraw/zinc/89/29/05/425892905.db2.gz MFXSJPGGRGDQAK-INIZCTEOSA-N 1 0 305.809 2.854 50 30 DFEARO CN(C)c1ccc(/C=[NH+]/N2CCN(c3ccccc3)CC2)cc1 ZINC000000136497 425539022 /nfs/dbraw/zinc/53/90/22/425539022.db2.gz BROYTAFMUNFGBQ-CAPFRKAQSA-N 1 0 308.429 2.909 50 30 DFEARO C=CC[NH2+]CC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 ZINC000001930701 425588778 /nfs/dbraw/zinc/58/87/78/425588778.db2.gz KTQALLNTCVHUOQ-UHFFFAOYSA-N 1 0 322.430 2.518 50 30 DFEARO N#Cc1ccc(C[N@@H+]2CCCN(Cc3ccccn3)CC2)cc1 ZINC000046503953 425865292 /nfs/dbraw/zinc/86/52/92/425865292.db2.gz PGLMFEAMSKWHSL-UHFFFAOYSA-N 1 0 306.413 2.661 50 30 DFEARO CN(C)c1ccc([C@@H]2[NH2+]C[C@@H](COc3ccccc3C#N)O2)cc1 ZINC000034862933 425842774 /nfs/dbraw/zinc/84/27/74/425842774.db2.gz XHMBJNIALLSSEK-PKOBYXMFSA-N 1 0 323.396 2.690 50 30 DFEARO C=CC[N@@H+]1C[C@@H](C(=O)OC)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000049582161 425879729 /nfs/dbraw/zinc/87/97/29/425879729.db2.gz IACRGBGBDYCBKO-YSVLISHTSA-N 1 0 310.397 2.857 50 30 DFEARO CC(C)c1nc2n(n1)C[C@@H]([NH2+]Cc1cc(C#N)ccc1F)CC2 ZINC000071871808 425997181 /nfs/dbraw/zinc/99/71/81/425997181.db2.gz YWYKRODXEQKKSH-AWEZNQCLSA-N 1 0 313.380 2.517 50 30 DFEARO C=CCOc1ccc(C[NH2+][C@@H]2CCc3ncnn3C2)cc1Cl ZINC000069491591 425943388 /nfs/dbraw/zinc/94/33/88/425943388.db2.gz QZMWFQLSRQHPTM-CYBMUJFWSA-N 1 0 318.808 2.601 50 30 DFEARO CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@@H+]1CC[C@H](c2ccccc2)C1 ZINC000069664256 425953599 /nfs/dbraw/zinc/95/35/99/425953599.db2.gz SROABQGCSYRLFM-HHXXYDBFSA-N 1 0 313.445 2.919 50 30 DFEARO N#Cc1c(C[N@@H+]2CCC[C@H]2Cn2cccn2)cn2ccccc12 ZINC000069740278 425955530 /nfs/dbraw/zinc/95/55/30/425955530.db2.gz QGOMRVXIPYDAEA-INIZCTEOSA-N 1 0 305.385 2.672 50 30 DFEARO CC(=O)N1CCC[C@@H]1[C@H]1CCC[N@@H+]1Cc1ccc(C#N)cc1F ZINC000069929890 425963923 /nfs/dbraw/zinc/96/39/23/425963923.db2.gz SSWIEYSFLHNZRF-QZTJIDSGSA-N 1 0 315.392 2.673 50 30 DFEARO CC(C)[NH+](CC#CCNC(=O)c1cccc(N(C)C)c1)C(C)C ZINC000075164500 426065544 /nfs/dbraw/zinc/06/55/44/426065544.db2.gz DCQOHMCXTFZRBQ-UHFFFAOYSA-N 1 0 315.461 2.605 50 30 DFEARO COc1ccc(OC)c(NC(=[NH2+])NCCOc2ccccc2)c1 ZINC000072272404 426012117 /nfs/dbraw/zinc/01/21/17/426012117.db2.gz ODAGAQXYQSJJBH-UHFFFAOYSA-N 1 0 315.373 2.509 50 30 DFEARO Cc1cc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)cc[nH+]1 ZINC000075610757 426078282 /nfs/dbraw/zinc/07/82/82/426078282.db2.gz CJHAAAMACIZGHC-UHFFFAOYSA-N 1 0 307.762 2.716 50 30 DFEARO C#CCOc1ccc([C@@H](C)[NH2+]Cc2cccc(C(=O)NC)c2)cc1 ZINC000095420969 426372702 /nfs/dbraw/zinc/37/27/02/426372702.db2.gz NSBBZAVSFXPFJP-OAHLLOKOSA-N 1 0 322.408 2.909 50 30 DFEARO N#Cc1ccc2ncc(CN[C@@H]3CC[N@H+](CC4CCCC4)C3)n2c1 ZINC000095990111 426383416 /nfs/dbraw/zinc/38/34/16/426383416.db2.gz WLKFDEWIRUKMIA-QGZVFWFLSA-N 1 0 323.444 2.560 50 30 DFEARO C#CCOc1ccc(NC(=O)N(C)[C@@H]2CC[N@H+](C)[C@@H](C)C2)cc1 ZINC000096434749 426423631 /nfs/dbraw/zinc/42/36/31/426423631.db2.gz IKTLSZDSUUJPLZ-GOEBONIOSA-N 1 0 315.417 2.645 50 30 DFEARO N#Cc1ccc(C[N@@H+]2CC[C@]3(CCOC3)C2)c(Br)c1 ZINC000096496415 426436881 /nfs/dbraw/zinc/43/68/81/426436881.db2.gz FXFYXZUWCUZDJF-HNNXBMFYSA-N 1 0 321.218 2.933 50 30 DFEARO C[C@@H]([NH2+]C[C@@H]1CCCN(c2ncccn2)C1)c1cccc(C#N)c1 ZINC000097034833 426440195 /nfs/dbraw/zinc/44/01/95/426440195.db2.gz FZIWSUFFXOKLIY-WBVHZDCISA-N 1 0 321.428 2.915 50 30 DFEARO C=C(C)C[NH+]1CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1 ZINC000097144820 426453904 /nfs/dbraw/zinc/45/39/04/426453904.db2.gz UKHMOYKAOPIOEQ-UHFFFAOYSA-N 1 0 300.362 2.919 50 30 DFEARO C[C@@H]([NH2+]Cc1ccc(C#N)cc1Br)[C@H]1CCOC1 ZINC000097163504 426456299 /nfs/dbraw/zinc/45/62/99/426456299.db2.gz QPTNJUFPKKKXQG-MFKMUULPSA-N 1 0 309.207 2.835 50 30 DFEARO C=CCc1cc(C(=O)N2C[C@H]3CC[C@@H](C2)[N@H+](C)C3)ccc1OC ZINC000221327615 426578301 /nfs/dbraw/zinc/57/83/01/426578301.db2.gz IAVLXJWBXDKIIG-YOEHRIQHSA-N 1 0 314.429 2.590 50 30 DFEARO Cc1nccn1C[C@H]1CCC[N@@H+]1Cc1cn2ccccc2c1C#N ZINC000178334765 426608055 /nfs/dbraw/zinc/60/80/55/426608055.db2.gz DLPINERDXGVZCT-QGZVFWFLSA-N 1 0 319.412 2.981 50 30 DFEARO CN(C)c1ccc(C=[NH+]N2CCN(Cc3ccccc3)CC2)cc1 ZINC000244734328 426727154 /nfs/dbraw/zinc/72/71/54/426727154.db2.gz NDLLJTDAVBBONE-UHFFFAOYSA-N 1 0 322.456 2.904 50 30 DFEARO N#C[C@@H]1CCC[C@@H]([NH2+][C@H]2CCN(c3ccccc3F)C2=O)C1 ZINC000248766317 427041513 /nfs/dbraw/zinc/04/15/13/427041513.db2.gz GYHSQWCEFMBDJU-NFAWXSAZSA-N 1 0 301.365 2.603 50 30 DFEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)NC1CCCCC1 ZINC000017249354 331573703 /nfs/dbraw/zinc/57/37/03/331573703.db2.gz RMBOJVADERCJFM-UHFFFAOYSA-O 1 0 324.448 2.838 50 30 DFEARO CCc1ccc(C[N@H+](CCC(=O)N(C)CCC#N)C2CC2)cc1 ZINC000089284852 332065861 /nfs/dbraw/zinc/06/58/61/332065861.db2.gz PDIKKFUHTLHRKH-UHFFFAOYSA-N 1 0 313.445 2.976 50 30 DFEARO CC[C@H](CNc1nc(C(C)C)ccc1C#N)N1CCOCC1 ZINC000534675686 334326869 /nfs/dbraw/zinc/32/68/69/334326869.db2.gz ZGAOXXCDQNKZFF-OAHLLOKOSA-N 1 0 302.422 2.599 50 30 DFEARO C[NH+]=C(NCCc1ncc(C)s1)N[C@@H](C)c1ccc(C)o1 ZINC000089018401 518570406 /nfs/dbraw/zinc/57/04/06/518570406.db2.gz JSKNLFKBVCSHAO-LBPRGKRZSA-N 1 0 306.435 2.822 50 30 DFEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000036095023 518988923 /nfs/dbraw/zinc/98/89/23/518988923.db2.gz DOBMHIFGDNBWJQ-RBUKOAKNSA-N 1 0 319.445 2.540 50 30 DFEARO C=CCn1cc(C[N@H+](C)CCCn2nc(C)cc2C)c(C)n1 ZINC000055414399 519275307 /nfs/dbraw/zinc/27/53/07/519275307.db2.gz ICGBQODDGUPRFF-UHFFFAOYSA-N 1 0 301.438 2.713 50 30 DFEARO CCC[N@@H+]1CCCN(CCCOc2cccc(C#N)c2)CC1 ZINC000089959070 185271696 /nfs/dbraw/zinc/27/16/96/185271696.db2.gz LMNHSAMUBZGLIG-UHFFFAOYSA-N 1 0 301.434 2.745 50 30 DFEARO C#CCN(CC1CC1)C(=O)NC1CC[NH+](CC2CCCC2)CC1 ZINC000095435247 185364668 /nfs/dbraw/zinc/36/46/68/185364668.db2.gz XGJVZQODASHBQC-UHFFFAOYSA-N 1 0 317.477 2.696 50 30 DFEARO O=C(NCCCO)[C@@]12CCC[C@@H]1C[N@H+](Cc1ccccc1)C2 ZINC000328602893 398565283 /nfs/dbraw/zinc/56/52/83/398565283.db2.gz DBDRAHSTIRQABN-SJLPKXTDSA-N 1 0 302.418 2.628 50 30 DFEARO Cn1cc(C[NH+]2CCC([C@H](O)Cc3ccccc3)CC2)cc1C#N ZINC000072462772 191173174 /nfs/dbraw/zinc/17/31/74/191173174.db2.gz GTZBSLKMRLKKRX-HXUWFJFHSA-N 1 0 323.440 2.712 50 30 DFEARO CCCCNC(NCc1ccc(-n2ccnc2)nc1)=[NH+]CCC ZINC000073506215 398684793 /nfs/dbraw/zinc/68/47/93/398684793.db2.gz KRVDPYSLSZNMTB-UHFFFAOYSA-N 1 0 314.437 2.513 50 30 DFEARO CC1(C)C(c2cccs2)[N+](=O)[C@@]2(CCCCCC2=O)N1O ZINC000002859888 180964050 /nfs/dbraw/zinc/96/40/50/180964050.db2.gz MTBGVRPQCGBHAZ-HNNXBMFYSA-N 1 0 308.403 2.760 50 30 DFEARO COCCC[C@]1(CO)CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000091664823 193087175 /nfs/dbraw/zinc/08/71/75/193087175.db2.gz OPZMTTLNHMRUCI-GOSISDBHSA-N 1 0 302.418 2.559 50 30 DFEARO Cc1cc(N2CCCN(C(=O)c3ccccc3C#N)CC2)cc[nH+]1 ZINC000091907235 193125221 /nfs/dbraw/zinc/12/52/21/193125221.db2.gz ASRWDSCLXSVJSX-UHFFFAOYSA-N 1 0 320.396 2.614 50 30 DFEARO C=CCN1CC2(CCC1=O)CC[NH+](Cc1scnc1C)CC2 ZINC000092077243 193154213 /nfs/dbraw/zinc/15/42/13/193154213.db2.gz PVZAJYRIFPZRKJ-UHFFFAOYSA-N 1 0 319.474 2.842 50 30 DFEARO Cc1[nH+]c2c(n1[C@H]1CCN(c3ccc(C#N)nc3)C1)CCCC2 ZINC000275268281 212236512 /nfs/dbraw/zinc/23/65/12/212236512.db2.gz DTFHWZFXTXRXEC-INIZCTEOSA-N 1 0 307.401 2.788 50 30 DFEARO N#Cc1ccc(N2CCC[C@H](C[NH+]3CCOCC3)C2)cc1Cl ZINC000096429487 193638359 /nfs/dbraw/zinc/63/83/59/193638359.db2.gz LMCMEILYWRFVLK-CQSZACIVSA-N 1 0 319.836 2.760 50 30 DFEARO C[NH+](C)CCNc1oc(/C=C/c2ccc(F)cc2)nc1C#N ZINC000020446634 182217937 /nfs/dbraw/zinc/21/79/37/182217937.db2.gz PJRRBFUXSNGDJM-VMPITWQZSA-N 1 0 300.337 2.829 50 30 DFEARO N#Cc1ccccc1-c1ccc(C[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000023622694 182364715 /nfs/dbraw/zinc/36/47/15/182364715.db2.gz LVSVVEKJCNAJFV-UHFFFAOYSA-N 1 0 319.408 2.923 50 30 DFEARO C[NH+](C)Cc1ccccc1NC(=O)COc1ccccc1C#N ZINC000024644392 182386147 /nfs/dbraw/zinc/38/61/47/182386147.db2.gz GXNYOMBBSAMSLT-UHFFFAOYSA-N 1 0 309.369 2.637 50 30 DFEARO N#Cc1cccc(C(=O)NCC2CC[NH+](Cc3ccco3)CC2)c1 ZINC000038583790 183003726 /nfs/dbraw/zinc/00/37/26/183003726.db2.gz DXAQELNLAGOHOF-UHFFFAOYSA-N 1 0 323.396 2.793 50 30 DFEARO CN(C)C(=[NH2+])NCc1cc(Cl)cc(Cl)c1OC(F)F ZINC000134012355 256587021 /nfs/dbraw/zinc/58/70/21/256587021.db2.gz AKDPVNGQHMTEGX-UHFFFAOYSA-N 1 0 312.147 2.971 50 30 DFEARO CCCCOC[C@@H]1C[C@@H](CC#CC[NH+]2CCCCC2)C(=O)O1 ZINC000001844063 257260766 /nfs/dbraw/zinc/26/07/66/257260766.db2.gz QQCMENZGCLCHOB-SJORKVTESA-N 1 0 307.434 2.614 50 30 DFEARO CC[N@@H+](CC#CC[C@@](O)(c1ccccc1)C1CCCC1)CCO ZINC000002287699 257262224 /nfs/dbraw/zinc/26/22/24/257262224.db2.gz QAZBBFQPAGUDMW-HXUWFJFHSA-N 1 0 315.457 2.772 50 30 DFEARO CC(=O)Nc1ccn([C@@H]2CC[N@H+](Cc3c(C)noc3C)C2)n1 ZINC000328641832 257263460 /nfs/dbraw/zinc/26/34/60/257263460.db2.gz YBNRPBYEHCRMHN-CYBMUJFWSA-N 1 0 303.366 2.543 50 30 DFEARO N#Cc1ccc(N2CCC[C@H]([NH2+]Cc3ccncc3)C2)c(F)c1 ZINC000068991140 425925832 /nfs/dbraw/zinc/92/58/32/425925832.db2.gz LMKAVTBXJUXYCL-INIZCTEOSA-N 1 0 310.376 2.851 50 30 DFEARO C[C@@H](CNC(=O)Nc1ccc(C#N)cc1)[N@@H+]1CCCC[C@H]1C ZINC000045956187 425863433 /nfs/dbraw/zinc/86/34/33/425863433.db2.gz OWVLSYWOKFDDNO-KGLIPLIRSA-N 1 0 300.406 2.943 50 30 DFEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@H](c3cc[nH]n3)C2)cc1 ZINC000035999638 425844810 /nfs/dbraw/zinc/84/48/10/425844810.db2.gz OBMKTUALGYSVBI-SFHVURJKSA-N 1 0 323.440 2.912 50 30 DFEARO C[C@H]1C[NH+](CCCCNc2cccc(F)c2C#N)C[C@H](C)O1 ZINC000075109713 426062641 /nfs/dbraw/zinc/06/26/41/426062641.db2.gz QRTWPQJYRVFARR-KBPBESRZSA-N 1 0 305.397 2.999 50 30 DFEARO C[C@@H](NC(=O)Nc1ccc(F)c(C#N)c1)C(C)(C)C[NH+](C)C ZINC000075110228 426062883 /nfs/dbraw/zinc/06/28/83/426062883.db2.gz WCSHBWOJDPJXCF-LLVKDONJSA-N 1 0 306.385 2.795 50 30 DFEARO COc1ccccc1C(=O)NCC#CC[NH+](C(C)C)C(C)C ZINC000075164447 426065682 /nfs/dbraw/zinc/06/56/82/426065682.db2.gz ZVFGTDGBOPHHGU-UHFFFAOYSA-N 1 0 302.418 2.547 50 30 DFEARO N#Cc1ccc(C[NH2+][C@H](Cn2cncn2)c2ccccc2)cc1 ZINC000077404554 426132103 /nfs/dbraw/zinc/13/21/03/426132103.db2.gz JZXCRVNGZYVIMK-GOSISDBHSA-N 1 0 303.369 2.681 50 30 DFEARO CC(C)(C)OC(=O)NC[C@@H]1CC[N@H+](Cc2ccccc2C#N)C1 ZINC000075582098 426078345 /nfs/dbraw/zinc/07/83/45/426078345.db2.gz ZYVVYWLTXWCQDX-AWEZNQCLSA-N 1 0 315.417 2.905 50 30 DFEARO C=C(C)CNC(=O)Nc1ccc(N2CC[NH+](CC)CC2)cc1C ZINC000122409750 426373712 /nfs/dbraw/zinc/37/37/12/426373712.db2.gz YHSBFPODQDSYPH-UHFFFAOYSA-N 1 0 316.449 2.835 50 30 DFEARO CCS[C@@H]1CC[C@H]([N@H+](C)CC(=O)N[C@@](C)(C#N)C(C)C)C1 ZINC000096441712 426425583 /nfs/dbraw/zinc/42/55/83/426425583.db2.gz NUYVRXUXXPDSAB-LZWOXQAQSA-N 1 0 311.495 2.647 50 30 DFEARO CCS[C@@H]1CC[C@@H]([N@H+](C)CC(=O)N[C@@](C)(C#N)C(C)C)C1 ZINC000096441714 426426251 /nfs/dbraw/zinc/42/62/51/426426251.db2.gz NUYVRXUXXPDSAB-FMKPAKJESA-N 1 0 311.495 2.647 50 30 DFEARO C[C@](C#N)(NC(=O)C[N@@H+]1CCSC2(CCCCC2)C1)C1CC1 ZINC000096456393 426430539 /nfs/dbraw/zinc/43/05/39/426430539.db2.gz PTJPFDICDHEPHL-MRXNPFEDSA-N 1 0 321.490 2.547 50 30 DFEARO C[C@H]([NH2+]C[C@@H]1CCCN(c2ncccn2)C1)c1cccc(C#N)c1 ZINC000097034832 426440915 /nfs/dbraw/zinc/44/09/15/426440915.db2.gz FZIWSUFFXOKLIY-RDJZCZTQSA-N 1 0 321.428 2.915 50 30 DFEARO Cn1cc(C2CC[NH+](CCOc3ccc(C#N)cc3)CC2)cn1 ZINC000097203500 426458446 /nfs/dbraw/zinc/45/84/46/426458446.db2.gz FPVKCVOFNCIQBL-UHFFFAOYSA-N 1 0 310.401 2.550 50 30 DFEARO Cc1cc[nH+]c(NC[C@H]2CCN(c3nnc(C)c(C)c3C#N)C2)c1 ZINC000097200988 426458614 /nfs/dbraw/zinc/45/86/14/426458614.db2.gz XEHJMFNHMOUIGX-OAHLLOKOSA-N 1 0 322.416 2.607 50 30 DFEARO N#Cc1ccc(NCc2ccccc2C[N@H+]2CCC[C@@H]2CO)cn1 ZINC000225513787 426602903 /nfs/dbraw/zinc/60/29/03/426602903.db2.gz NNEBCCAUXFNVKY-LJQANCHMSA-N 1 0 322.412 2.522 50 30 DFEARO CN(C)c1ccc(C=[NH+]OCC(=O)Nc2ccccc2C#N)cc1 ZINC000254404859 427219293 /nfs/dbraw/zinc/21/92/93/427219293.db2.gz SYGKLOQDPMMXOK-UHFFFAOYSA-N 1 0 322.368 2.613 50 30 DFEARO N#Cc1ccc(N2CCC([NH2+]CCOc3ccccc3)CC2)cn1 ZINC000301553823 427805488 /nfs/dbraw/zinc/80/54/88/427805488.db2.gz RKNNAVXYMHYFBL-UHFFFAOYSA-N 1 0 322.412 2.591 50 30 DFEARO CC(NNc1[nH+]ncc2ccccc21)=C1C(=O)CC(C)(C)CC1=O ZINC000000268723 275800421 /nfs/dbraw/zinc/80/04/21/275800421.db2.gz RPOSFKSNLMBVRE-UHFFFAOYSA-N 1 0 324.384 2.779 50 30 DFEARO CCOc1ccc(-c2c(C#N)c(N)nc3c2C[N@H+](C)CC3)cc1 ZINC000018222892 276371520 /nfs/dbraw/zinc/37/15/20/276371520.db2.gz JDNUQXZCEQTESG-UHFFFAOYSA-N 1 0 308.385 2.589 50 30 DFEARO CCC[NH+](CCC)Cc1cc(C(=O)N[C@@H](CC)CC#N)no1 ZINC000521393937 331576217 /nfs/dbraw/zinc/57/62/17/331576217.db2.gz GBNQQAODGJVLCZ-ZDUSSCGKSA-N 1 0 306.410 2.719 50 30 DFEARO CN(C)C(=[NH2+])NCC1(c2ccc(Br)cc2)CCC1 ZINC000170909647 337383399 /nfs/dbraw/zinc/38/33/99/337383399.db2.gz KZWJJVQORQHKQG-UHFFFAOYSA-N 1 0 310.239 2.747 50 30 DFEARO C#CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1ccccc1OC ZINC000036096232 518308109 /nfs/dbraw/zinc/30/81/09/518308109.db2.gz NYSINEFDUYNDSC-GOSISDBHSA-N 1 0 319.445 2.554 50 30 DFEARO C=C(C)COc1c(C[NH2+]C[C@@H](C)n2cncn2)cccc1OC ZINC000055224964 518609290 /nfs/dbraw/zinc/60/92/90/518609290.db2.gz BCUCZVNLKYNUFL-CQSZACIVSA-N 1 0 316.405 2.592 50 30 DFEARO C=C(C)COc1cccc(C[N@H+]2CC[C@H](C(=O)NCC)C2)c1 ZINC000055360464 518618395 /nfs/dbraw/zinc/61/83/95/518618395.db2.gz FCMFFHBCCFDUMS-INIZCTEOSA-N 1 0 302.418 2.600 50 30 DFEARO C=CCN1CCC[C@@H]([N@@H+](C)CCc2ccc(OC)c(OC)c2)C1 ZINC000072132180 518860472 /nfs/dbraw/zinc/86/04/72/518860472.db2.gz WVONRFCSEJQSBC-QGZVFWFLSA-N 1 0 318.461 2.829 50 30 DFEARO Cc1c(CCO)sc[n+]1CC(=O)c1ccc2ccccc2c1 ZINC000036382691 525702556 /nfs/dbraw/zinc/70/25/56/525702556.db2.gz VMEZGXKZLKSVRK-UHFFFAOYSA-N 1 0 312.414 2.915 50 30 DFEARO [NH3+]CCO/N=C(\CCCCO)c1ccc(C(F)(F)F)cc1 ZINC000022056241 527189833 /nfs/dbraw/zinc/18/98/33/527189833.db2.gz GCSLDHTZSDNYEC-CPNJWEJPSA-N 1 0 304.312 2.547 50 30 in-vitro DFEARO C[C@@H]1C[N@H+](CCC(=O)N(C)CCC#N)CC[C@@H]1c1ccccc1 ZINC000092797870 185342203 /nfs/dbraw/zinc/34/22/03/185342203.db2.gz DFGAAUPAQNQDCT-AEFFLSMTSA-N 1 0 313.445 2.874 50 30 DFEARO C[N@@H+]1CCC[C@@H](CNc2nccnc2C#N)[C@@H]1c1ccccc1 ZINC000095396581 185353093 /nfs/dbraw/zinc/35/30/93/185353093.db2.gz JSCGZYBYJPYEGO-RDJZCZTQSA-N 1 0 307.401 2.843 50 30 DFEARO C[NH+]1CCC(N(Cc2ccccc2)C(=O)c2ccc(C#N)[nH]2)CC1 ZINC000095433913 185364127 /nfs/dbraw/zinc/36/41/27/185364127.db2.gz RVHZFWCVRKFQJT-UHFFFAOYSA-N 1 0 322.412 2.623 50 30 DFEARO C=CC[NH+]1CCC(NC(=O)c2cn(-c3ccc(C)cc3)cn2)CC1 ZINC000226754369 201785676 /nfs/dbraw/zinc/78/56/76/201785676.db2.gz BAUWPJNDZZQQAS-UHFFFAOYSA-N 1 0 324.428 2.561 50 30 DFEARO C=CCOc1ccccc1N1CC[NH+](CCCCCO)CC1 ZINC000096026565 398658610 /nfs/dbraw/zinc/65/86/10/398658610.db2.gz QNXGZUAAEBYBKM-UHFFFAOYSA-N 1 0 304.434 2.536 50 30 DFEARO C[C@@H]1CCCC[C@@H]1[NH2+]CC(=O)N(C)Cc1cc(C#N)ccc1F ZINC000097096391 398664009 /nfs/dbraw/zinc/66/40/09/398664009.db2.gz OVCPNVNXXJFBIZ-DYVFJYSZSA-N 1 0 317.408 2.824 50 30 DFEARO CC[NH+]=C(NCc1ccon1)NC[C@H](C)c1ccc(F)c(F)c1 ZINC000097227629 398664669 /nfs/dbraw/zinc/66/46/69/398664669.db2.gz UNDPETPRLOAUTJ-NSHDSACASA-N 1 0 322.359 2.812 50 30 DFEARO C=CC[NH2+]CCOc1ccc(I)c(C)c1 ZINC000004842051 181161351 /nfs/dbraw/zinc/16/13/51/181161351.db2.gz CLQHDTHGPOSTCA-UHFFFAOYSA-N 1 0 317.170 2.754 50 30 DFEARO N#Cc1cc(N2CCC[C@H]([NH+]3CCCC3)C2)ccc1[N+](=O)[O-] ZINC000097379705 283103603 /nfs/dbraw/zinc/10/36/03/283103603.db2.gz YZFMSRHJYYUXLU-HNNXBMFYSA-N 1 0 300.362 2.531 50 30 DFEARO C=CC[N@H+](Cc1ccc(Cl)s1)C[C@H](O)Cn1cccn1 ZINC000051232507 425882796 /nfs/dbraw/zinc/88/27/96/425882796.db2.gz WEWFCXLWDVRBQA-LBPRGKRZSA-N 1 0 311.838 2.647 50 30 DFEARO CCOC(=O)[C@@H]1CCC[N@H+](CCCOc2ccc(C#N)cc2)C1 ZINC000006703787 181375081 /nfs/dbraw/zinc/37/50/81/181375081.db2.gz AESJBTKAGMGRMF-MRXNPFEDSA-N 1 0 316.401 2.602 50 30 DFEARO CCOC(=O)C[n+]1c(C)n(C)c2cc(Cl)c(Cl)cc21 ZINC000015961529 182026653 /nfs/dbraw/zinc/02/66/53/182026653.db2.gz QSWDZCIMSDSUIS-UHFFFAOYSA-N 1 0 302.181 2.644 50 30 DFEARO CC(C)[NH+]1CCC(N(C)c2ccc(C#N)cc2[N+](=O)[O-])CC1 ZINC000024208466 182376525 /nfs/dbraw/zinc/37/65/25/182376525.db2.gz CAQNVYDAWYABGY-UHFFFAOYSA-N 1 0 302.378 2.775 50 30 DFEARO Cc1nnc(N2CCC[N@H+](Cc3ccccc3)CC2)c(C#N)c1C ZINC000024055403 182374278 /nfs/dbraw/zinc/37/42/78/182374278.db2.gz URTCDYKKANOPJR-UHFFFAOYSA-N 1 0 321.428 2.677 50 30 DFEARO C#CC[NH+]1CCC(C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)CC1 ZINC000098093047 193785301 /nfs/dbraw/zinc/78/53/01/193785301.db2.gz ISOASUMFEPOLEE-KGLIPLIRSA-N 1 0 316.367 2.569 50 30 DFEARO Cn1ccnc1[C@@H]([NH2+]Cc1ccc(C#N)cc1)C1CCOCC1 ZINC000284776406 218173015 /nfs/dbraw/zinc/17/30/15/218173015.db2.gz QAUNMPJDLZMHSU-KRWDZBQOSA-N 1 0 310.401 2.549 50 30 DFEARO N#Cc1c(C[NH+]2CCC(c3cc[nH]n3)CC2)cn2ccccc12 ZINC000058265965 184096255 /nfs/dbraw/zinc/09/62/55/184096255.db2.gz GCOCOKYYHYGZOP-UHFFFAOYSA-N 1 0 305.385 2.914 50 30 DFEARO CC[C@@H](C)OCC(=O)NC[C@@H]1CC[N@H+](C)[C@H]1c1cccnc1 ZINC000328635714 257263473 /nfs/dbraw/zinc/26/34/73/257263473.db2.gz UXPRGRLYGQTHJS-KMFMINBZSA-N 1 0 305.422 2.846 50 30 DFEARO C=CCn1cc(C[NH2+]CCCSc2nnc(C)s2)c(C)n1 ZINC000055089694 425892068 /nfs/dbraw/zinc/89/20/68/425892068.db2.gz QHNCBHVLGQYJOM-UHFFFAOYSA-N 1 0 323.491 2.809 50 30 DFEARO C=C(C)COc1ccc(C(=O)NCC[C@@H]2CCC[N@H+]2C)cc1 ZINC000055401190 425893442 /nfs/dbraw/zinc/89/34/42/425893442.db2.gz AMYNNDAZHLGDOB-INIZCTEOSA-N 1 0 302.418 2.856 50 30 DFEARO C[C@H](C[N@@H+]1CCC[C@H](C)C1)NC(=O)Nc1cccc(C#N)c1 ZINC000056502942 425895407 /nfs/dbraw/zinc/89/54/07/425895407.db2.gz FPWGMJQFHGZLAC-UONOGXRCSA-N 1 0 300.406 2.800 50 30 DFEARO C=CC[N+](C)(C)CCSc1nc(C)cc(COC)c1C#N ZINC000000095233 425535259 /nfs/dbraw/zinc/53/52/59/425535259.db2.gz WGJRAMZGASFXEN-UHFFFAOYSA-N 1 0 306.455 2.763 50 30 DFEARO Cc1ccc(OCc2nc(C#N)c(NCCC[NH+](C)C)o2)cc1 ZINC000001805408 425586931 /nfs/dbraw/zinc/58/69/31/425586931.db2.gz ZGTXCPWHJGGZFQ-UHFFFAOYSA-N 1 0 314.389 2.797 50 30 DFEARO CC(C)[NH2+]C[C@@H](O)CON=C1c2ccccc2-c2ccccc21 ZINC000005553932 425625037 /nfs/dbraw/zinc/62/50/37/425625037.db2.gz OEGWPRNLYDDOKP-CQSZACIVSA-N 1 0 310.397 2.795 50 30 DFEARO CCCc1nc(N2CC[NH+](CC)CC2)c(C#N)c2c1CCCC2 ZINC000006662485 425627696 /nfs/dbraw/zinc/62/76/96/425627696.db2.gz WOPPUCGIJXHVRO-UHFFFAOYSA-N 1 0 312.461 2.926 50 30 DFEARO C[C@H]([NH2+]C[C@@H](O)COc1ccc(C#N)cc1)c1ccc(F)cc1 ZINC000012979837 425743972 /nfs/dbraw/zinc/74/39/72/425743972.db2.gz YFCHWKOTJRPCOQ-SUMWQHHRSA-N 1 0 314.360 2.788 50 30 DFEARO N#Cc1cccc(C[NH2+]C[C@H](c2ccccc2)N2CCOCC2)c1 ZINC000044861967 425857954 /nfs/dbraw/zinc/85/79/54/425857954.db2.gz ZZRYQXAHCHXMAX-HXUWFJFHSA-N 1 0 321.424 2.721 50 30 DFEARO N#CCC[C@H](C#N)CN1CCC[N@@H+](Cc2ccc(F)cc2)CC1 ZINC000036425602 425845709 /nfs/dbraw/zinc/84/57/09/425845709.db2.gz MZGHVHOIGIEBBH-QGZVFWFLSA-N 1 0 314.408 2.777 50 30 DFEARO CC(C)[N@H+](CC(=O)N(C)CCC#N)Cc1cccc(Cl)c1 ZINC000047959071 425872594 /nfs/dbraw/zinc/87/25/94/425872594.db2.gz YONFQBWSRZHUKE-UHFFFAOYSA-N 1 0 307.825 2.922 50 30 DFEARO Cc1noc(C)c1CNC(NCc1ccccc1)=[NH+]C(C)C ZINC000071905176 426002446 /nfs/dbraw/zinc/00/24/46/426002446.db2.gz KHTDLRDEPMKCCB-UHFFFAOYSA-N 1 0 300.406 2.935 50 30 DFEARO C=C(Cl)C[N@H+]1CCC[C@H]([C@H](C)NC(=O)NC(C)(C)C)C1 ZINC000071915925 426004091 /nfs/dbraw/zinc/00/40/91/426004091.db2.gz BUHBIWCJLCVYGB-STQMWFEESA-N 1 0 301.862 2.937 50 30 DFEARO Cc1nc(C)n(C[C@H]2CCC[N@H+](Cc3cccc(C#N)c3)C2)n1 ZINC000069816872 425960110 /nfs/dbraw/zinc/96/01/10/425960110.db2.gz BQQHSOVVAMAPNP-SFHVURJKSA-N 1 0 309.417 2.679 50 30 DFEARO C#CCOC[C@H](O)C[N@H+](Cc1ccc(C)cc1C)[C@H](C)CC ZINC000104972430 425966672 /nfs/dbraw/zinc/96/66/72/425966672.db2.gz VWTHCGWRMRWKSY-IEBWSBKVSA-N 1 0 303.446 2.915 50 30 DFEARO CC(C)C[NH+]=C(NCCCn1ccnc1)NCc1cccs1 ZINC000073272038 426024901 /nfs/dbraw/zinc/02/49/01/426024901.db2.gz CLTGIRWLYDJVQA-UHFFFAOYSA-N 1 0 319.478 2.726 50 30 DFEARO COc1ccc(C(=O)NCC#CC[NH+](C(C)C)C(C)C)cc1 ZINC000075164448 426066218 /nfs/dbraw/zinc/06/62/18/426066218.db2.gz BZVSKEPQCUOMFJ-UHFFFAOYSA-N 1 0 302.418 2.547 50 30 DFEARO CCCC[NH+]=C(NCCOC)NCC1(c2ccccc2)CC1 ZINC000072271828 426011808 /nfs/dbraw/zinc/01/18/08/426011808.db2.gz XXXVJGCBQKUEGR-UHFFFAOYSA-N 1 0 303.450 2.700 50 30 DFEARO CC(C)OCc1ccc(CNC(=[NH2+])NCC(F)(F)F)cc1 ZINC000072270954 426012119 /nfs/dbraw/zinc/01/21/19/426012119.db2.gz UJCADTSCPUAXIL-UHFFFAOYSA-N 1 0 303.328 2.578 50 30 DFEARO C=CCC[C@H](C[NH+](C)C)Oc1ccc(C(=O)N2CCCC2)cn1 ZINC000072430401 426016132 /nfs/dbraw/zinc/01/61/32/426016132.db2.gz QQLCPPILBGXQMI-MRXNPFEDSA-N 1 0 317.433 2.593 50 30 DFEARO N#Cc1ccc(C[N@@H+]2CCCN(c3nc(C4CC4)no3)CC2)cc1 ZINC000089787678 426309062 /nfs/dbraw/zinc/30/90/62/426309062.db2.gz NWNWQEBYONYYJX-UHFFFAOYSA-N 1 0 323.400 2.531 50 30 DFEARO N#CCSCCC[N@H+]1CCCN(Cc2ccccc2F)CC1 ZINC000095962814 426378158 /nfs/dbraw/zinc/37/81/58/426378158.db2.gz BIIUBMLCZSTPRS-UHFFFAOYSA-N 1 0 321.465 2.980 50 30 DFEARO C#CCOc1ccc(NC(=O)N(C)[C@H]2CC[N@H+](C)[C@@H](C)C2)cc1 ZINC000096434751 426423789 /nfs/dbraw/zinc/42/37/89/426423789.db2.gz IKTLSZDSUUJPLZ-HOCLYGCPSA-N 1 0 315.417 2.645 50 30 DFEARO C=C(Cl)CNC(=O)N(C)C[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000096440443 426425504 /nfs/dbraw/zinc/42/55/04/426425504.db2.gz LCEZJAWOIGLYFJ-MRXNPFEDSA-N 1 0 321.852 2.902 50 30 DFEARO N#Cc1ccc(N2CC[NH+](C[C@@H]3CCCO3)CC2)cc1Cl ZINC000096453184 426429006 /nfs/dbraw/zinc/42/90/06/426429006.db2.gz FXUUEVBNYQIQIA-HNNXBMFYSA-N 1 0 305.809 2.513 50 30 DFEARO N#Cc1ccc(C[N@@H+]2CC[C@@]3(CCOC3)C2)c(Br)c1 ZINC000096496418 426436728 /nfs/dbraw/zinc/43/67/28/426436728.db2.gz FXFYXZUWCUZDJF-OAHLLOKOSA-N 1 0 321.218 2.933 50 30 DFEARO N#Cc1cccnc1NC[C@@H]1CC[N@H+](CCc2ccccc2)C1 ZINC000097200590 426457987 /nfs/dbraw/zinc/45/79/87/426457987.db2.gz LSVFGUXAVDZMLU-KRWDZBQOSA-N 1 0 306.413 2.930 50 30 DFEARO C=CCNC(=O)CC[N@@H+]1CCCC[C@H]1c1nc2ccccc2[nH]1 ZINC000244574895 426723303 /nfs/dbraw/zinc/72/33/03/426723303.db2.gz CTFGZNROJOYJMJ-INIZCTEOSA-N 1 0 312.417 2.782 50 30 DFEARO CCO[C@@H]1C[C@H](O)C12CC[NH+]([C@H](C)c1cccc(C#N)c1)CC2 ZINC000249081357 427084610 /nfs/dbraw/zinc/08/46/10/427084610.db2.gz ACTWXTFGLIFAMR-FHLIZLRMSA-N 1 0 314.429 2.871 50 30 DFEARO CO[C@@H]1CCC[C@H]1[C@H]1COCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000284524531 427196994 /nfs/dbraw/zinc/19/69/94/427196994.db2.gz FCDSCARZXYCHDS-RCCFBDPRSA-N 1 0 300.402 2.574 50 30 DFEARO CO[C@@H]1CCC[C@@H]1[C@@H]1COCC[N@@H+]1Cc1cccc(C#N)c1 ZINC000284539057 427197488 /nfs/dbraw/zinc/19/74/88/427197488.db2.gz FYKZTKZCDNOFOU-FGTMMUONSA-N 1 0 300.402 2.574 50 30 DFEARO N#Cc1ccccc1CN1CC[C@@H]2CN(Cc3cccnc3)[C@@H]2C1 ZINC000257191661 427306028 /nfs/dbraw/zinc/30/60/28/427306028.db2.gz QWSNAPUWGWSIPN-WOJBJXKFSA-N 1 0 318.424 2.660 50 30 DFEARO Cn1c(-c2c(C#N)c(N)nc3c2C[C@@H]([NH3+])CC3)cc2ccccc21 ZINC000071721547 279320286 /nfs/dbraw/zinc/32/02/86/279320286.db2.gz QLRCKZLKYRSNMK-LBPRGKRZSA-N 1 0 317.396 2.510 50 30 DFEARO C[N@H+](Cc1ccc(F)c(C#N)c1)[C@H](CC(N)=O)c1ccccc1 ZINC000390834238 323343728 /nfs/dbraw/zinc/34/37/28/323343728.db2.gz UZEFPKODUNSQKA-QGZVFWFLSA-N 1 0 311.360 2.746 50 30 DFEARO C=CC[NH2+]Cc1ccc(Oc2nnnn2-c2ccccc2)cc1 ZINC000040721958 518952982 /nfs/dbraw/zinc/95/29/82/518952982.db2.gz SYEUUPCTWWGECV-UHFFFAOYSA-N 1 0 307.357 2.730 50 30 DFEARO C=CCc1cc(OC)ccc1OCCCC[NH+]1CCOCC1 ZINC000020118254 519131442 /nfs/dbraw/zinc/13/14/42/519131442.db2.gz RDQREKWKZHMTRL-UHFFFAOYSA-N 1 0 305.418 2.915 50 30 DFEARO C=CCn1cc(C[NH2+][C@H](C)c2ccc(-n3cncn3)cc2)c(C)n1 ZINC000055306919 519282696 /nfs/dbraw/zinc/28/26/96/519282696.db2.gz NQZZNHSUJCVEPB-CQSZACIVSA-N 1 0 322.416 2.809 50 30 DFEARO C[C@H](C#N)CN(C)C(=O)[C@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000058328710 525917572 /nfs/dbraw/zinc/91/75/72/525917572.db2.gz IFGDOGWWJWUJHQ-ZBFHGGJFSA-N 1 0 317.408 2.656 50 30 DFEARO CCn1nccc1[C@@H]1OCC[C@H]1C[NH2+]Cc1cc(C#N)cs1 ZINC000328625580 231257327 /nfs/dbraw/zinc/25/73/27/231257327.db2.gz DHDGUQGPDWLIQO-XJKSGUPXSA-N 1 0 316.430 2.704 50 30 DFEARO C[C@@H](c1cccnc1)[N@@H+]1CCCN(c2ncccc2C#N)CC1 ZINC000066437879 398377416 /nfs/dbraw/zinc/37/74/16/398377416.db2.gz FAFUTSAAAQRNBW-HNNXBMFYSA-N 1 0 307.401 2.622 50 30 DFEARO CCOC(=O)c1sc2nccc(N(C)C)c2c1[NH+]=CN(C)C ZINC000015923949 398397462 /nfs/dbraw/zinc/39/74/62/398397462.db2.gz FVGBVZPZELYCND-UHFFFAOYSA-N 1 0 320.418 2.760 50 30 DFEARO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1cc2c(s1)CCOC2 ZINC000095429451 185362509 /nfs/dbraw/zinc/36/25/09/185362509.db2.gz SAQHEXAHXSCTDT-ZDUSSCGKSA-N 1 0 321.442 2.711 50 30 DFEARO CCOc1cccc(CNC(NC2CC2)=[NH+]C)c1OC(F)F ZINC000097014085 185397292 /nfs/dbraw/zinc/39/72/92/185397292.db2.gz PIAYTJAPFJBAOL-UHFFFAOYSA-N 1 0 313.348 2.514 50 30 DFEARO CCOC(=O)N1CCC([C@H](C)[NH2+][C@@H]2CCC[C@@H](C#N)C2)CC1 ZINC000248752494 398408613 /nfs/dbraw/zinc/40/86/13/398408613.db2.gz CDDZJMCWQUWDHZ-SQWLQELKSA-N 1 0 307.438 2.915 50 30 DFEARO C[C@@H]1C/C(=N/OC(=O)COc2ccc(Cl)cc2)[C@@H](C)C[N@@H+]1C ZINC000022078672 398415977 /nfs/dbraw/zinc/41/59/77/398415977.db2.gz BHRGAIXACRWESQ-YOSPKHMWSA-N 1 0 324.808 2.978 50 30 DFEARO C[C@@H](c1cccc(C#N)c1)N1CC[NH+](C[C@@H]2CCC=CO2)CC1 ZINC000252488654 398419648 /nfs/dbraw/zinc/41/96/48/398419648.db2.gz IWENFIHKXLHSLD-LPHOPBHVSA-N 1 0 311.429 2.930 50 30 DFEARO CC(C)[N@H+](CCOC[C@@H]1CCCO1)Cc1ccc(C#N)cc1 ZINC000072294846 398614763 /nfs/dbraw/zinc/61/47/63/398614763.db2.gz XUOXUIVORLZZKS-SFHVURJKSA-N 1 0 302.418 2.964 50 30 DFEARO C=CCc1cc(-c2c(C#N)c(N)nc3c2C[NH2+]CC3)ccc1OC ZINC000072167574 191066878 /nfs/dbraw/zinc/06/68/78/191066878.db2.gz RSXQOBDQDAIIDA-UHFFFAOYSA-N 1 0 320.396 2.585 50 30 DFEARO N#Cc1c(N)nc2c(c1-c1ccc(Cl)s1)C[C@H]([NH3+])CC2 ZINC000071760299 283077860 /nfs/dbraw/zinc/07/78/60/283077860.db2.gz YNVKJHRQXKCVNQ-SSDOTTSWSA-N 1 0 304.806 2.733 50 30 DFEARO C=CCn1c(N)[n+](CC(=O)c2ccc(OC)cc2)c2ccccc21 ZINC000005015252 181191242 /nfs/dbraw/zinc/19/12/42/181191242.db2.gz KOCBBOGEPDJKBW-UHFFFAOYSA-O 1 0 322.388 2.589 50 30 DFEARO COc1ccccc1-c1cc[n+](CC(=O)c2ccccc2)cn1 ZINC000048523479 398785736 /nfs/dbraw/zinc/78/57/36/398785736.db2.gz HFOOJHNMZRSUOT-UHFFFAOYSA-N 1 0 305.357 2.928 50 30 DFEARO C[N@@H+]1C[C@](C)(O)[C@@](O)(C#Cc2ccccc2)C[C@H]1c1ccccc1 ZINC000006795228 283252498 /nfs/dbraw/zinc/25/24/98/283252498.db2.gz YILNCKODXJTICZ-PCCBWWKXSA-N 1 0 321.420 2.597 50 30 DFEARO CC[NH+]=C(NCCc1csc(C(C)C)n1)NC[C@@H]1CCCO1 ZINC000075611771 398813110 /nfs/dbraw/zinc/81/31/10/398813110.db2.gz JTNDOIJVUXREGT-AWEZNQCLSA-N 1 0 324.494 2.543 50 30 DFEARO C#CCOC[C@H](O)C[N@H+](Cc1cc(C)ccc1C)[C@@H](C)CC ZINC000169677152 398997334 /nfs/dbraw/zinc/99/73/34/398997334.db2.gz PLDYFGMLDNSNLT-PKOBYXMFSA-N 1 0 303.446 2.915 50 30 DFEARO CC(C)=CC[C@]1(CO)CCC[N@@H+](Cc2cc(C#N)n(C)c2)C1 ZINC000091626353 193081430 /nfs/dbraw/zinc/08/14/30/193081430.db2.gz QNCSWKTYQQSHLN-GOSISDBHSA-N 1 0 301.434 2.828 50 30 DFEARO C=CCOc1ccccc1[C@H]1NC(=[NH2+])Nc2nc3ccccc3n21 ZINC000007127384 181440607 /nfs/dbraw/zinc/44/06/07/181440607.db2.gz YMKFCLSWIMJRHX-INIZCTEOSA-N 1 0 319.368 2.697 50 30 DFEARO C[NH+]=C(NCc1csc(-c2ccco2)n1)NCc1ccco1 ZINC000177899728 399124293 /nfs/dbraw/zinc/12/42/93/399124293.db2.gz HYMLVYVUUHDGRL-UHFFFAOYSA-N 1 0 316.386 2.861 50 30 DFEARO C=CCOc1ccc(C[N@@H+]2CC[C@]3(CCOC3)C2)cc1OC ZINC000093820405 193313273 /nfs/dbraw/zinc/31/32/73/193313273.db2.gz QPPQTQVNIGMDRU-SFHVURJKSA-N 1 0 303.402 2.872 50 30 DFEARO Cc1ccc(NC(=[NH2+])Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1 ZINC000020064191 182184522 /nfs/dbraw/zinc/18/45/22/182184522.db2.gz TXDCORVAMVYTNY-UHFFFAOYSA-N 1 0 319.368 2.804 50 30 DFEARO N#Cc1cccc(C[NH2+][C@H](CN2CCOCC2)c2ccccc2)c1 ZINC000022817959 182336040 /nfs/dbraw/zinc/33/60/40/182336040.db2.gz BNDQKNGRBJMFHW-HXUWFJFHSA-N 1 0 321.424 2.721 50 30 DFEARO Cc1c(C[NH2+]C2CCN(Cc3ccccc3)CC2)cc(C#N)n1C ZINC000023654256 182365528 /nfs/dbraw/zinc/36/55/28/182365528.db2.gz CLOPZJPZPWNFJG-UHFFFAOYSA-N 1 0 322.456 2.959 50 30 DFEARO C[C@@H]1C[C@H](C)C[N@@H+](CCNC(=O)Nc2ccc(C#N)cc2)C1 ZINC000040145648 183040120 /nfs/dbraw/zinc/04/01/20/183040120.db2.gz UIBFOJBHGMADIF-OKILXGFUSA-N 1 0 300.406 2.658 50 30 DFEARO Cc1cc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)nc(C)n1 ZINC000043533819 183370240 /nfs/dbraw/zinc/37/02/40/183370240.db2.gz RRESTUJUWHELLR-UHFFFAOYSA-N 1 0 321.428 2.677 50 30 DFEARO CO[C@@H]1CCC[C@@H]1[C@@H]1COCCN1Cc1cc(F)ccc1C#N ZINC000284657511 218118335 /nfs/dbraw/zinc/11/83/35/218118335.db2.gz DCRMXSQQUCFYOC-FGTMMUONSA-N 1 0 318.392 2.713 50 30 DFEARO CS[C@@H]1CC[C@@H]([N@H+](C)CC(=O)Nc2cccc(C#N)c2)C1 ZINC000110646151 194346099 /nfs/dbraw/zinc/34/60/99/194346099.db2.gz TZZKZPRQFNZLGN-HUUCEWRRSA-N 1 0 303.431 2.713 50 30 DFEARO N#CCCN(CCC#N)C(=O)[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000058391527 184111404 /nfs/dbraw/zinc/11/14/04/184111404.db2.gz KGGJTXDTRUDUMP-GOSISDBHSA-N 1 0 324.428 2.555 50 30 DFEARO N#Cc1cccc(C[N@@H+]2CCC[C@H](c3nnc(C4CC4)[nH]3)C2)c1 ZINC000065286739 184321845 /nfs/dbraw/zinc/32/18/45/184321845.db2.gz UVMXTFQYHPOHTG-INIZCTEOSA-N 1 0 307.401 2.933 50 30 DFEARO C[NH+]1CCC(Nc2cc(Br)c(C#N)cc2F)CC1 ZINC000393985294 257234933 /nfs/dbraw/zinc/23/49/33/257234933.db2.gz CSTFYDIZYYZJFF-UHFFFAOYSA-N 1 0 312.186 2.966 50 30 DFEARO [NH3+][C@@H]1CCCCC[C@@H]1COS(=O)(=O)CC1CCCCC1 ZINC000095469489 257272157 /nfs/dbraw/zinc/27/21/57/257272157.db2.gz GRFCMBRQFHCRLF-HUUCEWRRSA-N 1 0 303.468 2.821 50 30 DFEARO N#Cc1cccc(C[NH2+]C[C@H]2CN(Cc3ccccc3)CCO2)c1 ZINC000011049318 257254000 /nfs/dbraw/zinc/25/40/00/257254000.db2.gz JGZBBQLVJISWLC-FQEVSTJZSA-N 1 0 321.424 2.549 50 30 DFEARO N#Cc1cccc(C[N@@H+]2CCCN(Cc3ccncc3)CC2)c1 ZINC000215673116 542873242 /nfs/dbraw/zinc/87/32/42/542873242.db2.gz ISCQANZXJWRYFH-UHFFFAOYSA-N 1 0 306.413 2.661 50 30 DFEARO C=C(C)COc1cccc(C[NH2+]CCSc2nc[nH]n2)c1 ZINC000055107662 425891926 /nfs/dbraw/zinc/89/19/26/425891926.db2.gz AKWCSPDSBMYUMB-UHFFFAOYSA-N 1 0 304.419 2.642 50 30 DFEARO C=CCOc1ccccc1CN(CC)C(=O)[C@H]1CCC[NH2+]CC1 ZINC000055385074 425893329 /nfs/dbraw/zinc/89/33/29/425893329.db2.gz VJMTWOCHKJXPAL-INIZCTEOSA-N 1 0 316.445 2.990 50 30 DFEARO CC1(C)C/C(=N/O)[C@H]([C@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)[NH2+]1 ZINC000102682649 425924937 /nfs/dbraw/zinc/92/49/37/425924937.db2.gz RPUNRBFUGUBOBN-BZDXGLJRSA-N 1 0 321.377 2.625 50 30 DFEARO Cc1cccc(N(CC2=CCOCC2)C(=O)C[n+]2ccccc2)c1 ZINC000001804607 425586325 /nfs/dbraw/zinc/58/63/25/425586325.db2.gz WWSOEPNYGKIOIL-UHFFFAOYSA-N 1 0 323.416 2.662 50 30 DFEARO Nc1nc(-c2ccccc2)cn1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000000240640 425548391 /nfs/dbraw/zinc/54/83/91/425548391.db2.gz FVSHRSDOCXNNGT-VCHYOVAHSA-N 1 0 307.313 2.923 50 30 DFEARO CN1[C@@H]2CC[C@H]1/C(=C/c1ccccn1)C(=O)/C2=C\c1ccccn1 ZINC000008654465 425673111 /nfs/dbraw/zinc/67/31/11/425673111.db2.gz JMGRVFAALAEULJ-KZQVZDKTSA-N 1 0 317.392 2.989 50 30 DFEARO C=CCNC(=S)C(C(=O)c1cccs1)[n+]1ccccc1 ZINC000012566424 425731296 /nfs/dbraw/zinc/73/12/96/425731296.db2.gz FLWGGKIEJWKLON-UHFFFAOYSA-O 1 0 303.432 2.750 50 30 DFEARO Cc1nc(C#N)c(NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)o1 ZINC000027991025 425819074 /nfs/dbraw/zinc/81/90/74/425819074.db2.gz RYVJNJSERQXLGV-INIZCTEOSA-N 1 0 313.405 2.636 50 30 DFEARO N#Cc1ccc(C(=O)N[C@H]2CCC[N@H+](Cc3ccccc3)C2)cc1 ZINC000032912068 425840319 /nfs/dbraw/zinc/84/03/19/425840319.db2.gz RNZASARJAIRQBY-IBGZPJMESA-N 1 0 319.408 2.953 50 30 DFEARO Cc1nccn1-c1ccc(C[NH2+]Cc2cccc(C#N)c2)cn1 ZINC000048782505 425877496 /nfs/dbraw/zinc/87/74/96/425877496.db2.gz GGOWFINFPLATBT-UHFFFAOYSA-N 1 0 303.369 2.737 50 30 DFEARO N#Cc1cccnc1N1CCC[N@@H+](Cc2cccc(F)c2)CC1 ZINC000071824879 425992400 /nfs/dbraw/zinc/99/24/00/425992400.db2.gz IDTJJBKEMHJRFK-UHFFFAOYSA-N 1 0 310.376 2.805 50 30 DFEARO N#Cc1cccc(C[NH+]2CCC(CC(=O)N3CCCC3)CC2)c1 ZINC000071852351 425995820 /nfs/dbraw/zinc/99/58/20/425995820.db2.gz XITNIVHTCFXUAD-UHFFFAOYSA-N 1 0 311.429 2.783 50 30 DFEARO CC(C)c1nc2n(n1)C[C@H]([NH2+]Cc1cc(C#N)ccc1F)CC2 ZINC000071871807 425997676 /nfs/dbraw/zinc/99/76/76/425997676.db2.gz YWYKRODXEQKKSH-CQSZACIVSA-N 1 0 313.380 2.517 50 30 DFEARO CC[C@@H](C)[C@@H](C)[N@H+](CC(=O)N(CCC#N)CCC#N)C1CC1 ZINC000069484260 425941656 /nfs/dbraw/zinc/94/16/56/425941656.db2.gz AHCIFKKENZLTDD-HUUCEWRRSA-N 1 0 304.438 2.541 50 30 DFEARO CC[C@@H](C)[C@H](C)[N@H+](CC(=O)N(CCC#N)CCC#N)C1CC1 ZINC000069484263 425942423 /nfs/dbraw/zinc/94/24/23/425942423.db2.gz AHCIFKKENZLTDD-CABCVRRESA-N 1 0 304.438 2.541 50 30 DFEARO C=CCC[C@@H](C[NH+](C)C)Oc1ccc(C(=O)N2CCCC2)cn1 ZINC000072430402 426016119 /nfs/dbraw/zinc/01/61/19/426016119.db2.gz QQLCPPILBGXQMI-INIZCTEOSA-N 1 0 317.433 2.593 50 30 DFEARO Cc1ccc(NC2CC[NH+](CCOC(C)C)CC2)nc1C#N ZINC000170604931 426140066 /nfs/dbraw/zinc/14/00/66/426140066.db2.gz XUWCVFZZRJCTNG-UHFFFAOYSA-N 1 0 302.422 2.563 50 30 DFEARO COCc1nccc([C@H]2CCC[N@H+](Cc3cccc(C#N)c3)C2)n1 ZINC000089420464 426289904 /nfs/dbraw/zinc/28/99/04/426289904.db2.gz XUWYMMVNNUCNCR-KRWDZBQOSA-N 1 0 322.412 2.874 50 30 DFEARO N#Cc1ccc(C[NH+]2CCC(OC[C@H]3CCCO3)CC2)cc1 ZINC000089787647 426308989 /nfs/dbraw/zinc/30/89/89/426308989.db2.gz QOLRIPMXBGGNSS-GOSISDBHSA-N 1 0 300.402 2.718 50 30 DFEARO C=CC[NH+]1CCC(NC(=O)c2cccc(Br)c2)CC1 ZINC000096182323 426404494 /nfs/dbraw/zinc/40/44/94/426404494.db2.gz OKKXYORRIANSDH-UHFFFAOYSA-N 1 0 323.234 2.829 50 30 DFEARO N#Cc1ccc(C[N@H+]2CCC[C@@H](C(=O)NC3CCCCC3)C2)o1 ZINC000095982826 426382284 /nfs/dbraw/zinc/38/22/84/426382284.db2.gz UZMJHRODXFPFGD-CQSZACIVSA-N 1 0 315.417 2.812 50 30 DFEARO N#Cc1ccc2ncc(CN[C@H]3CC[N@H+](CC4CCCC4)C3)n2c1 ZINC000095990112 426384296 /nfs/dbraw/zinc/38/42/96/426384296.db2.gz WLKFDEWIRUKMIA-KRWDZBQOSA-N 1 0 323.444 2.560 50 30 DFEARO C[N@@H+]1CCC[C@H](CNc2nccnc2C#N)[C@@H]1c1cccs1 ZINC000096429609 426422683 /nfs/dbraw/zinc/42/26/83/426422683.db2.gz IPGBCWNIXGKCEN-IUODEOHRSA-N 1 0 313.430 2.905 50 30 DFEARO Cc1cccc(NC(=O)CC[NH2+][C@H](C)c2ccc(C#N)cc2)n1 ZINC000097034464 426439931 /nfs/dbraw/zinc/43/99/31/426439931.db2.gz JQWHAYLYCVKHEN-CQSZACIVSA-N 1 0 308.385 2.941 50 30 DFEARO C[C@@H]([NH2+]C[C@H](C)O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 ZINC000097034409 426441056 /nfs/dbraw/zinc/44/10/56/426441056.db2.gz FLNJIZKAZHULBB-UONOGXRCSA-N 1 0 323.396 2.842 50 30 DFEARO C#CC[NH+]1CCC(C(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)CC1 ZINC000098093044 426477833 /nfs/dbraw/zinc/47/78/33/426477833.db2.gz ISOASUMFEPOLEE-UONOGXRCSA-N 1 0 316.367 2.569 50 30 DFEARO CCOC(=O)c1c(/[NH+]=C/N(C)C)c2cc(OC)ccc2n1C ZINC000100152132 426481012 /nfs/dbraw/zinc/48/10/12/426481012.db2.gz HPBSZXJEPZEIBV-LICLKQGHSA-N 1 0 303.362 2.585 50 30 DFEARO N#Cc1ccccc1C(=O)NC[C@H]1CC[N@@H+](C2CCCCC2)C1 ZINC000222656611 426584440 /nfs/dbraw/zinc/58/44/40/426584440.db2.gz DMJZSWHYWAAQTC-OAHLLOKOSA-N 1 0 311.429 2.943 50 30 DFEARO COc1cccc([C@@H]2C[C@H](O)CN2Cc2ccccc2C#N)c1 ZINC000225728325 426610037 /nfs/dbraw/zinc/61/00/37/426610037.db2.gz QDIDLWMTRPKQMY-HKUYNNGSSA-N 1 0 308.381 2.875 50 30 DFEARO C[N@@H+](Cc1cccnc1)C[C@H]1CCN(c2ccc(C#N)cc2)C1 ZINC000275571124 426873278 /nfs/dbraw/zinc/87/32/78/426873278.db2.gz GUNHOYZDLXUOHD-GOSISDBHSA-N 1 0 306.413 2.912 50 30 DFEARO CC[N@@H+]1CC[C@H](N(C)C(=O)Nc2cccc(C#N)c2)C[C@H]1C ZINC000252671640 427193067 /nfs/dbraw/zinc/19/30/67/427193067.db2.gz NVXHJZLUKJMEAM-CJNGLKHVSA-N 1 0 300.406 2.895 50 30 DFEARO CCc1nc(CON=C(N)C[N@H+]2[C@H](C)CCC[C@@H]2C)cs1 ZINC000253431041 427212502 /nfs/dbraw/zinc/21/25/02/427212502.db2.gz STGPTGPMKLMNTQ-TXEJJXNPSA-N 1 0 310.467 2.757 50 30 DFEARO C=C(C)C[C@H](C)C(=O)NCC1([NH+]2CCCCC2)CCOCC1 ZINC000183844873 427352028 /nfs/dbraw/zinc/35/20/28/427352028.db2.gz AGWGAHVSQCFUSZ-INIZCTEOSA-N 1 0 308.466 2.740 50 30 DFEARO CO[C@H]1C[C@@H](CO)[N@H+](Cc2ccc(-c3ccccc3C#N)cc2)C1 ZINC000344732001 428699918 /nfs/dbraw/zinc/69/99/18/428699918.db2.gz VWUBUHDQUKGSMP-OALUTQOASA-N 1 0 322.408 2.807 50 30 DFEARO COc1c2c(cc3c1[C@H](C/C(=N/O)C(C)C)[N@H+](C)CC3)OCO2 ZINC000005726867 277365516 /nfs/dbraw/zinc/36/55/16/277365516.db2.gz BHPDYVGPUBMBRA-CYUIRQCWSA-N 1 0 320.389 2.829 50 30 DFEARO Cn1c(-c2c(C#N)c(N)nc3c2C[C@H]([NH3+])CC3)cc2ccccc21 ZINC000071721548 279320278 /nfs/dbraw/zinc/32/02/78/279320278.db2.gz QLRCKZLKYRSNMK-GFCCVEGCSA-N 1 0 317.396 2.510 50 30 DFEARO N#Cc1ccc(C[NH2+][C@H](CN2CCOCC2)c2ccccc2)cc1 ZINC000052711614 303191597 /nfs/dbraw/zinc/19/15/97/303191597.db2.gz KRNYMXPARPCNSN-HXUWFJFHSA-N 1 0 321.424 2.721 50 30 DFEARO C=CCC[C@H](C[NH+]1CCCC1)Oc1ccc(N2CCCC2)nn1 ZINC000067674188 518721544 /nfs/dbraw/zinc/72/15/44/518721544.db2.gz KLEPNKPEVZSMBO-MRXNPFEDSA-N 1 0 316.449 2.886 50 30 DFEARO CCOC(=O)[C@H]1CCC[N@H+](CCC(=O)Nc2ccccc2)C1 ZINC000082138140 521298819 /nfs/dbraw/zinc/29/88/19/521298819.db2.gz RQFXBLKOZZKCOT-AWEZNQCLSA-N 1 0 304.390 2.940 50 30 DFEARO C[C@](C#N)(NC(=O)C[N@H+](C1CC1)[C@@H]1CCc2ccccc21)C1CC1 ZINC000058217906 525135320 /nfs/dbraw/zinc/13/53/20/525135320.db2.gz DMKMPEMNQUVXEG-UYAOXDASSA-N 1 0 323.440 2.947 50 30 DFEARO C#C[C@]1(O)CC[C@@H]2[N@@H+]3CCc4cc(OC)ccc4[C@@H]3CC[C@]21C ZINC000000000259 398345387 /nfs/dbraw/zinc/34/53/87/398345387.db2.gz NTHOJXSFNBUDMY-HAGHYFMRSA-N 1 0 311.425 2.921 50 30 DFEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(O)cc21 ZINC000006492942 398355438 /nfs/dbraw/zinc/35/54/38/398355438.db2.gz VJFMSYZSFUWQPZ-MTZMYHNQSA-N 1 0 310.397 2.870 50 30 DFEARO CCNC(NCc1cc(Cl)c(OCC)c(OC)c1)=[NH+]CC ZINC000066243660 398364358 /nfs/dbraw/zinc/36/43/58/398364358.db2.gz CCVFYQQNSORAQM-UHFFFAOYSA-N 1 0 313.829 2.822 50 30 DFEARO Cc1nc(C)n(C[C@@H]2CCCC[N@@H+]2Cc2cccc(C#N)c2)n1 ZINC000069596012 398577809 /nfs/dbraw/zinc/57/78/09/398577809.db2.gz KFQKQJQAHRDFEJ-SFHVURJKSA-N 1 0 309.417 2.821 50 30 DFEARO CCOC(=O)CCCCCCNC(=[NH2+])Nc1cccc(OC)c1 ZINC000069927059 398589313 /nfs/dbraw/zinc/58/93/13/398589313.db2.gz IQEZTZQDVXECJR-UHFFFAOYSA-N 1 0 321.421 2.935 50 30 DFEARO CCn1ccc2c1cccc2-c1c(C#N)c(N)nc2c1C[NH2+]CC2 ZINC000072129022 191042727 /nfs/dbraw/zinc/04/27/27/191042727.db2.gz WLVYJZANTJELTO-UHFFFAOYSA-N 1 0 317.396 2.823 50 30 DFEARO N#Cc1cccc(C[N@H+]2CCCC[C@H]2CCN2CCCC2=O)c1 ZINC000072139091 191048400 /nfs/dbraw/zinc/04/84/00/191048400.db2.gz METLXELXSDNPNK-SFHVURJKSA-N 1 0 311.429 2.925 50 30 DFEARO COC(=O)C[C@H]1CSCC[N@@H+]1[C@@H](C)c1cccc(C#N)c1 ZINC000189925406 186250419 /nfs/dbraw/zinc/25/04/19/186250419.db2.gz HQCXLANSBQXTAL-WFASDCNBSA-N 1 0 304.415 2.600 50 30 DFEARO COc1ccccc1C[N+](=O)[C@@H]1N(C)C(=S)SC1(C)C ZINC000004785521 181151823 /nfs/dbraw/zinc/15/18/23/181151823.db2.gz GMTZKZUBYZDEDL-PFSWGADMSA-N 1 0 310.444 2.693 50 30 DFEARO Cc1cccc(N2CC[N@H+](CCCSCC#N)[C@H](C)C2)n1 ZINC000074990993 398779270 /nfs/dbraw/zinc/77/92/70/398779270.db2.gz PNHXYBTWFMLICC-OAHLLOKOSA-N 1 0 304.463 2.547 50 30 DFEARO C=CCNC1=[NH+][C@@H]2c3cc(OC)c(OC)cc3CC[C@@H]2S1 ZINC000048522874 398785712 /nfs/dbraw/zinc/78/57/12/398785712.db2.gz CCYQMGJXVFZMQV-LSDHHAIUSA-N 1 0 304.415 2.938 50 30 DFEARO CC[C@@H](C[NH+]1CCCC1)NC(=O)Nc1ccc(CC#N)cc1 ZINC000075107846 398786451 /nfs/dbraw/zinc/78/64/51/398786451.db2.gz NUZDVEROZKDLPE-HNNXBMFYSA-N 1 0 300.406 2.749 50 30 DFEARO CC[NH+]=C(NCCc1coc(-c2ccc(F)cc2)n1)NC1CC1 ZINC000075127831 398788008 /nfs/dbraw/zinc/78/80/08/398788008.db2.gz DGWWZZQLUPXPIP-UHFFFAOYSA-N 1 0 316.380 2.741 50 30 DFEARO C[C@H](NC(NC[C@H]1CCCO1)=[NH+]CC1CC1)c1cccs1 ZINC000075611763 398813229 /nfs/dbraw/zinc/81/32/29/398813229.db2.gz HCXVHXLJFWTZGH-GXTWGEPZSA-N 1 0 307.463 2.933 50 30 DFEARO C#CCOC[C@H](O)C[N@H+](Cc1ccc(C)cc1C)[C@@H](C)CC ZINC000169677157 398997193 /nfs/dbraw/zinc/99/71/93/398997193.db2.gz VWTHCGWRMRWKSY-PKOBYXMFSA-N 1 0 303.446 2.915 50 30 DFEARO CCn1nccc1[C@@H]1OCC[C@H]1C[NH2+]Cc1ccc(C#N)s1 ZINC000275548562 212408905 /nfs/dbraw/zinc/40/89/05/212408905.db2.gz NELIBGVXGPVLKN-BLLLJJGKSA-N 1 0 316.430 2.704 50 30 DFEARO N#Cc1ccc(C(=O)NCC2CC[NH+](Cc3ccco3)CC2)cc1 ZINC000023128027 182349212 /nfs/dbraw/zinc/34/92/12/182349212.db2.gz CCSUQTFVUHPXOV-UHFFFAOYSA-N 1 0 323.396 2.793 50 30 DFEARO C[C@H]1C[C@H](C)C[NH+](CCNC(=O)Nc2ccc(C#N)cc2)C1 ZINC000040145649 183039975 /nfs/dbraw/zinc/03/99/75/183039975.db2.gz UIBFOJBHGMADIF-KBPBESRZSA-N 1 0 300.406 2.658 50 30 DFEARO Cc1ccc(CN(CC[NH+](C)C)C(=O)c2ccc(C#N)cc2)o1 ZINC000058209849 184088218 /nfs/dbraw/zinc/08/82/18/184088218.db2.gz KTLZQNZCBQJZEK-UHFFFAOYSA-N 1 0 311.385 2.664 50 30 DFEARO O=C1c2ccccc2NC2(CC[NH+](Cc3ccccc3)CC2)N1O ZINC000005492414 285025004 /nfs/dbraw/zinc/02/50/04/285025004.db2.gz UBIDVLNSXHFGOM-UHFFFAOYSA-N 1 0 323.396 2.936 50 30 DFEARO C[C@H]1CN(c2nccnc2C#N)CCN1C/C=C/c1ccccc1 ZINC000155595517 197070497 /nfs/dbraw/zinc/07/04/97/197070497.db2.gz VBTLFMPLKSDVBL-WHWKNOJMSA-N 1 0 319.412 2.572 50 30 DFEARO [NH3+][C@H]1CCCCC[C@@H]1COS(=O)(=O)CC1CCCCC1 ZINC000095469487 257272121 /nfs/dbraw/zinc/27/21/21/257272121.db2.gz GRFCMBRQFHCRLF-CABCVRRESA-N 1 0 303.468 2.821 50 30 DFEARO C#CC(C)(C)OC[C@H](O)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000012381123 257243021 /nfs/dbraw/zinc/24/30/21/257243021.db2.gz CLQPIENHZHUQLM-LJQANCHMSA-N 1 0 315.457 2.730 50 30 DFEARO C[N@@H+]1CC[C@@H](CNC(=O)c2cncc(F)c2)[C@@H]1c1cccnc1 ZINC000328628119 257263391 /nfs/dbraw/zinc/26/33/91/257263391.db2.gz NIINPWAKALLHQJ-BBRMVZONSA-N 1 0 314.364 2.613 50 30 DFEARO CC(=O)Nc1ccn([C@H]2CC[N@H+](Cc3cc(C#N)cs3)C2)n1 ZINC000328626761 257263805 /nfs/dbraw/zinc/26/38/05/257263805.db2.gz MBBVKDZDLSYVHA-ZDUSSCGKSA-N 1 0 315.402 2.871 50 30 DFEARO Cc1[nH]c2ccc(C#N)cc2c1CCNc1cc(C[NH3+])nc(C)n1 ZINC000067964719 425915324 /nfs/dbraw/zinc/91/53/24/425915324.db2.gz WPURWBOGPCGICJ-UHFFFAOYSA-N 1 0 320.400 2.560 50 30 DFEARO Clc1ccc(C=NNC2=Cn3c4ccccc4nc3N[NH2+]2)cc1 ZINC000000366875 425555787 /nfs/dbraw/zinc/55/57/87/425555787.db2.gz ZBNZMSUGDPAPSB-GIJQJNRQSA-N 1 0 324.775 2.999 50 30 DFEARO COc1ccccc1-c1nc(C#N)c(NCCC[NH+](C)C)o1 ZINC000002333401 425592402 /nfs/dbraw/zinc/59/24/02/425592402.db2.gz BAGGERWTMLYCLA-UHFFFAOYSA-N 1 0 300.362 2.585 50 30 DFEARO CCCOc1ccc(-c2nc(C#N)c(NCC[NH+](C)C)o2)cc1 ZINC000002411947 425592763 /nfs/dbraw/zinc/59/27/63/425592763.db2.gz PJPKLHFBSWUBRG-UHFFFAOYSA-N 1 0 314.389 2.976 50 30 DFEARO O=C(C[n+]1ccc2ccccc2c1)c1ccc2c(c1)OCCO2 ZINC000002647854 425598401 /nfs/dbraw/zinc/59/84/01/425598401.db2.gz RVIBWKHXNDYAQP-UHFFFAOYSA-N 1 0 306.341 2.781 50 30 DFEARO CCCOc1ccc(C2[N+](=O)[C@](C)(C(C)=O)N(O)C2(C)C)cc1 ZINC000007813436 425653445 /nfs/dbraw/zinc/65/34/45/425653445.db2.gz OSTMRSLSQRVZMF-KRWDZBQOSA-N 1 0 320.389 2.563 50 30 DFEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@H](CC)CO)[C@H]3C[C@H]12 ZINC000004084900 425616958 /nfs/dbraw/zinc/61/69/58/425616958.db2.gz MYEOACLALNDWBH-DWYCWXKBSA-N 1 0 321.461 2.661 50 30 DFEARO CCCSc1nnc(NN=CC2=[NH+]Cc3ccccc32)[nH]1 ZINC000009695027 425692975 /nfs/dbraw/zinc/69/29/75/425692975.db2.gz ZGYAIHYCOMXHRC-CXUHLZMHSA-N 1 0 300.391 2.707 50 30 DFEARO C=CC[N@@H+]1C[C@H](C(=O)OC)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000021985518 425796271 /nfs/dbraw/zinc/79/62/71/425796271.db2.gz IACRGBGBDYCBKO-FRFSOERESA-N 1 0 310.397 2.857 50 30 DFEARO CC(C)[N@H+](C)C1CCN(C(=O)Nc2cccc(C#N)c2)CC1 ZINC000044979990 425859268 /nfs/dbraw/zinc/85/92/68/425859268.db2.gz HWMFKICZHKKGKS-UHFFFAOYSA-N 1 0 300.406 2.895 50 30 DFEARO N#Cc1ccc(N2CCC[N@@H+](C[C@@H](O)c3ccccc3)CC2)cc1 ZINC000046086217 425864133 /nfs/dbraw/zinc/86/41/33/425864133.db2.gz HJKRKQAFKMYEHH-HXUWFJFHSA-N 1 0 321.424 2.804 50 30 DFEARO Cc1nc(C#N)c(NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)o1 ZINC000027991029 425818990 /nfs/dbraw/zinc/81/89/90/425818990.db2.gz RYVJNJSERQXLGV-MRXNPFEDSA-N 1 0 313.405 2.636 50 30 DFEARO C[NH+](C)C[C@H](NC(=O)Nc1ccc(C#N)cc1)c1ccccc1 ZINC000032779413 425839686 /nfs/dbraw/zinc/83/96/86/425839686.db2.gz JUEXXSKKSORFLK-KRWDZBQOSA-N 1 0 308.385 2.983 50 30 DFEARO C=CC[N@@H+](C[C@H](C)O)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146674 425845051 /nfs/dbraw/zinc/84/50/51/425845051.db2.gz ZGJVNCWXLWTILY-WFASDCNBSA-N 1 0 308.809 2.702 50 30 DFEARO N#Cc1ccc(C[N@@H+]2CCCN(c3ccc(C#N)cn3)CC2)cc1 ZINC000040480203 425851440 /nfs/dbraw/zinc/85/14/40/425851440.db2.gz SXOFEZHZVJZYHV-UHFFFAOYSA-N 1 0 317.396 2.537 50 30 DFEARO O=C(NCC#CC[NH+]1CCCCCC1)c1ccc(F)c(F)c1 ZINC000075164813 426066373 /nfs/dbraw/zinc/06/63/73/426066373.db2.gz WAIMKMKEVVJINV-UHFFFAOYSA-N 1 0 306.356 2.574 50 30 DFEARO [NH2+]=C(NCc1ccco1)NC[C@H](c1cccs1)[NH+]1CCCC1 ZINC000072280329 426011605 /nfs/dbraw/zinc/01/16/05/426011605.db2.gz ZOFNKYTXOISFSZ-CQSZACIVSA-N 1 0 318.446 2.583 50 30 DFEARO C[C@@H](NC(=[NH2+])NCCCOCC(F)(F)F)c1ccccc1 ZINC000072272467 426012211 /nfs/dbraw/zinc/01/22/11/426012211.db2.gz VRRIZBMWNZHAIR-LLVKDONJSA-N 1 0 303.328 2.621 50 30 DFEARO N#Cc1ccccc1NC(=O)CC[N@@H+]1CCCC[C@@H]1c1cn[nH]c1 ZINC000089809534 426310715 /nfs/dbraw/zinc/31/07/15/426310715.db2.gz FBAUWBDITIXIDU-QGZVFWFLSA-N 1 0 323.400 2.837 50 30 DFEARO C[NH+]=C(NCCC1=CCOCC1)NCc1cc(C)sc1C ZINC000096484227 426434296 /nfs/dbraw/zinc/43/42/96/426434296.db2.gz LVBYZOIAKRSDHH-UHFFFAOYSA-N 1 0 307.463 2.767 50 30 DFEARO N#CCNC(=O)C[NH2+][C@H](c1cccc(Cl)c1)C1CCCC1 ZINC000096492195 426436112 /nfs/dbraw/zinc/43/61/12/426436112.db2.gz CDKYPEVYNCBFNT-INIZCTEOSA-N 1 0 305.809 2.801 50 30 DFEARO OCC#Cc1ccc(C[NH+]2CC(c3nc4ccccc4[nH]3)C2)cc1 ZINC000215339305 426553105 /nfs/dbraw/zinc/55/31/05/426553105.db2.gz OBGZPOKYDMPNBU-UHFFFAOYSA-N 1 0 317.392 2.506 50 30 DFEARO C[N@@H+]1C[C@H](Nc2ccc(C#N)cc2[N+](=O)[O-])[C@H](c2ccccc2)C1 ZINC000230231064 426646500 /nfs/dbraw/zinc/64/65/00/426646500.db2.gz MFPUIRHQZITFOL-RDJZCZTQSA-N 1 0 322.368 2.976 50 30 DFEARO Cc1ccc(C2[C@H](C)N(O)[C@](C)(C(=O)c3ccccc3)[N+]2=O)cc1 ZINC000245284014 426732083 /nfs/dbraw/zinc/73/20/83/426732083.db2.gz PSJLXYQWUHYODV-LIRRHRJNSA-N 1 0 324.380 2.987 50 30 DFEARO C[N@@H+]1CCCC[C@@H]1CCN1CCN(c2ccccc2C#N)CC1 ZINC000268511571 427039043 /nfs/dbraw/zinc/03/90/43/427039043.db2.gz CIMQEORLMCMLIM-GOSISDBHSA-N 1 0 312.461 2.555 50 30 DFEARO Cc1cc(C[N@H+](C)CCCC(=O)Nc2ccc(C#N)cc2)on1 ZINC000252509112 427184754 /nfs/dbraw/zinc/18/47/54/427184754.db2.gz YCRJOALEBRTQIK-UHFFFAOYSA-N 1 0 312.373 2.705 50 30 DFEARO O=C(Nc1nnc(CC[NH+]2CCCCC2)s1)c1ccco1 ZINC000051127099 331755248 /nfs/dbraw/zinc/75/52/48/331755248.db2.gz JHKMHGXEJHLSAC-UHFFFAOYSA-N 1 0 306.391 2.796 50 30 DFEARO CCS[C@@H]1CCCC[C@@H]1[NH2+]CC(=O)N[C@@](C)(C#N)C(C)C ZINC000097165586 332193655 /nfs/dbraw/zinc/19/36/55/332193655.db2.gz HWVRAEIZMFVBDQ-LZWOXQAQSA-N 1 0 311.495 2.695 50 30 DFEARO CCS[C@@H]1CCCC[C@H]1[NH2+]CC(=O)NC1(C#N)CCCCC1 ZINC000097165600 332193677 /nfs/dbraw/zinc/19/36/77/332193677.db2.gz WVTFAEPDFYUJPO-HUUCEWRRSA-N 1 0 323.506 2.983 50 30 DFEARO C#CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1ccccc1OC ZINC000036096230 518297888 /nfs/dbraw/zinc/29/78/88/518297888.db2.gz NYSINEFDUYNDSC-SFHVURJKSA-N 1 0 319.445 2.554 50 30 DFEARO C#CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1cccc(C)c1 ZINC000036098696 518312107 /nfs/dbraw/zinc/31/21/07/518312107.db2.gz FMZMIEXWMHNVGR-GOSISDBHSA-N 1 0 313.397 2.601 50 30 DFEARO C#CCOc1ccccc1C[NH2+]Cc1ccc2c(c1)OCCO2 ZINC000025262564 518333821 /nfs/dbraw/zinc/33/38/21/518333821.db2.gz YIMSBAWNNDFGRJ-UHFFFAOYSA-N 1 0 309.365 2.760 50 30 DFEARO N#CCC[C@@H](C#N)CN1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000025304010 526464148 /nfs/dbraw/zinc/46/41/48/526464148.db2.gz FCNLIANGVGHVSL-IBGZPJMESA-N 1 0 321.428 2.510 50 30 DFEARO N#CCc1ccc(OC[C@H](O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000025865760 526486291 /nfs/dbraw/zinc/48/62/91/526486291.db2.gz KWQXPCNYKKNIBP-LJQANCHMSA-N 1 0 322.408 2.551 50 30 DFEARO [NH2+]=C(NCc1ccco1)NC[C@@H](c1ccco1)N1CCCCC1 ZINC000058162924 526805404 /nfs/dbraw/zinc/80/54/04/526805404.db2.gz QWOJXHPGYZXSAK-HNNXBMFYSA-N 1 0 316.405 2.504 50 30 DFEARO NC(=[NH2+])NN=Cc1cccc(OCc2ccc(Cl)cc2)c1 ZINC000033362258 527124687 /nfs/dbraw/zinc/12/46/87/527124687.db2.gz HTJZAXLVDWOJOL-DJKKODMXSA-N 1 0 302.765 2.526 50 30 DFEARO [NH3+]C1(CC#Cc2c[nH]c3cncc(Br)c23)CCC1 ZINC000725244871 546412761 /nfs/dbraw/zinc/41/27/61/546412761.db2.gz ASSDXQZBDFVHAQ-UHFFFAOYSA-N 1 0 304.191 2.948 50 30 DFEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(O)cc21 ZINC000000896241 563273042 /nfs/dbraw/zinc/27/30/42/563273042.db2.gz VJFMSYZSFUWQPZ-JSVGYJQLSA-N 1 0 310.397 2.870 50 30 DFEARO NC(=[NH2+])NN=Cc1ccc(OCc2ccccc2Cl)cc1 ZINC000002947319 398347733 /nfs/dbraw/zinc/34/77/33/398347733.db2.gz ABHCKRUQSBLDMN-UHFFFAOYSA-N 1 0 302.765 2.736 50 30 DFEARO Cc1c(C[NH2+][C@H](C)C[C@H](O)c2ccc(F)cc2)cc(C#N)n1C ZINC000095448894 185368292 /nfs/dbraw/zinc/36/82/92/185368292.db2.gz JTNXHTWHGABWDX-XIKOKIGWSA-N 1 0 315.392 2.946 50 30 DFEARO C[C@@H]1C[N@H+](C)[C@H](C)C/C1=N/OC(=O)COc1ccc(Cl)cc1 ZINC000022078676 398415616 /nfs/dbraw/zinc/41/56/16/398415616.db2.gz BHRGAIXACRWESQ-KCSHYBADSA-N 1 0 324.808 2.978 50 30 DFEARO CCCn1cc(-c2cc(C3CC[NH2+]CC3)c(C#N)c(N)n2)c(C)n1 ZINC000071754152 191025006 /nfs/dbraw/zinc/02/50/06/191025006.db2.gz DUDUXBBUZUSRDR-UHFFFAOYSA-N 1 0 324.432 2.584 50 30 DFEARO N#Cc1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1 ZINC000003325769 181005613 /nfs/dbraw/zinc/00/56/13/181005613.db2.gz ATVFJDZEFOERFD-MRXNPFEDSA-N 1 0 309.369 2.718 50 30 DFEARO CC1(C)C(c2ccco2)[N+](=O)[C@@]2(CCCCC/C2=N\O)N1O ZINC000004498661 181115869 /nfs/dbraw/zinc/11/58/69/181115869.db2.gz HHBSFVKYGFOQFZ-DLEKYWELSA-N 1 0 307.350 2.553 50 30 DFEARO N#CCN(C(=O)[C@@H]1CCC[N@@H+](Cc2cccc(F)c2)C1)C1CC1 ZINC000058330823 283052938 /nfs/dbraw/zinc/05/29/38/283052938.db2.gz RGYFLFDJHHRCAY-OAHLLOKOSA-N 1 0 315.392 2.552 50 30 DFEARO C=CCNC1=[NH+][C@H]2c3cc(OC)c(OC)cc3CC[C@@H]2S1 ZINC000048522876 398785753 /nfs/dbraw/zinc/78/57/53/398785753.db2.gz CCYQMGJXVFZMQV-GJZGRUSLSA-N 1 0 304.415 2.938 50 30 DFEARO C=CC[NH+]=C(NCc1ccco1)NCc1ccccc1COC ZINC000075582991 398811079 /nfs/dbraw/zinc/81/10/79/398811079.db2.gz MTASWTQWOXJDLK-UHFFFAOYSA-N 1 0 313.401 2.847 50 30 DFEARO CCOC(=O)C1CC[NH+](CCCOc2ccc(C#N)cc2)CC1 ZINC000006703373 181374526 /nfs/dbraw/zinc/37/45/26/181374526.db2.gz OOTXFMYUZROWAG-UHFFFAOYSA-N 1 0 316.401 2.602 50 30 DFEARO N#Cc1c(NC(=O)NCC2CCCC2)sc2c1CC[NH2+]C2 ZINC000058085448 184073150 /nfs/dbraw/zinc/07/31/50/184073150.db2.gz GQQKKLJYTDKGHG-UHFFFAOYSA-N 1 0 304.419 2.577 50 30 DFEARO C[N@H+](CC(=O)Nc1c(C#N)cnn1-c1ccccc1)C1CCCC1 ZINC000058245394 184093911 /nfs/dbraw/zinc/09/39/11/184093911.db2.gz CDJYHRJGIOWFAA-UHFFFAOYSA-N 1 0 323.400 2.557 50 30 DFEARO N#Cc1ccc(C[N@@H+]2CCC[C@@H](c3nnc(C4CC4)[nH]3)C2)cc1 ZINC000065286735 184321699 /nfs/dbraw/zinc/32/16/99/184321699.db2.gz OOQQEVXJJXNKHU-MRXNPFEDSA-N 1 0 307.401 2.933 50 30 DFEARO N#Cc1ccc(C[N@@H+]2CCC[C@H](c3nnc(C4CC4)[nH]3)C2)cc1 ZINC000065286733 184322000 /nfs/dbraw/zinc/32/20/00/184322000.db2.gz OOQQEVXJJXNKHU-INIZCTEOSA-N 1 0 307.401 2.933 50 30 DFEARO [NH2+]=C(NCc1csc(-c2ccccc2)n1)N1CCSCC1 ZINC000095948301 256550092 /nfs/dbraw/zinc/55/00/92/256550092.db2.gz CWGANGPHQGVWLE-UHFFFAOYSA-N 1 0 318.471 2.674 50 30 DFEARO Cn1cc(Cl)cc1CNC(=[NH2+])N[C@H]1CCOc2ccccc21 ZINC000097014222 257272103 /nfs/dbraw/zinc/27/21/03/257272103.db2.gz YSSNJTJJJRONSQ-AWEZNQCLSA-N 1 0 318.808 2.607 50 30 DFEARO C=CCn1c(SCCC(F)(F)F)nnc1C1CC[NH2+]CC1 ZINC000426370950 257253230 /nfs/dbraw/zinc/25/32/30/257253230.db2.gz KMZSXNPXQQSITM-UHFFFAOYSA-N 1 0 320.384 2.976 50 30 DFEARO C[N@@H+]1CC[C@@H](CNC(=O)C2=COCCC2)[C@@H]1c1cccnc1 ZINC000328639233 257263223 /nfs/dbraw/zinc/26/32/23/257263223.db2.gz WTRKADUFQOOLET-HOCLYGCPSA-N 1 0 301.390 2.725 50 30 DFEARO Cc1ncccc1C(=O)NC[C@@H]1CC[N@@H+](C)[C@H]1c1cccnc1 ZINC000328619710 257264156 /nfs/dbraw/zinc/26/41/56/257264156.db2.gz GDAMADUGARPGJT-RDJZCZTQSA-N 1 0 310.401 2.783 50 30 DFEARO CC(=O)Nc1ccn([C@@H]2CC[N@H+](CCc3csc(C)n3)C2)n1 ZINC000328621782 257264624 /nfs/dbraw/zinc/26/46/24/257264624.db2.gz HXSXBUAXOSDZSO-CQSZACIVSA-N 1 0 319.434 2.745 50 30 DFEARO COc1ccc([C@@H](O)C[N@H+](C)Cc2cccc(C#N)c2)cc1F ZINC000052827601 425885694 /nfs/dbraw/zinc/88/56/94/425885694.db2.gz COVBNSYOGCKUKQ-KRWDZBQOSA-N 1 0 314.360 2.871 50 30 DFEARO C=C(C)COc1cccc(C(=O)N2CC[N@@H+]3CCC[C@@H]3C2)c1 ZINC000055099989 425891990 /nfs/dbraw/zinc/89/19/90/425891990.db2.gz NGFCZGYOPVDCLL-MRXNPFEDSA-N 1 0 300.402 2.562 50 30 DFEARO Cc1ccnc(C[C@@H](C)[N@H+](C)Cc2cc(C#CCO)cs2)c1 ZINC000055120581 425892148 /nfs/dbraw/zinc/89/21/48/425892148.db2.gz AQZFUCVNSDBURH-OAHLLOKOSA-N 1 0 314.454 2.858 50 30 DFEARO N#Cc1cccc(C[NH2+]Cc2cccc(N3CCOC3=O)c2)c1 ZINC000066974140 425907869 /nfs/dbraw/zinc/90/78/69/425907869.db2.gz DRSIAOMWKCVESV-UHFFFAOYSA-N 1 0 307.353 2.805 50 30 DFEARO C=C(C)C(C)(C)C(=O)NC[C@@H]1CCC[N@@H+](C2CCN(C)CC2)C1 ZINC000067895790 425914576 /nfs/dbraw/zinc/91/45/76/425914576.db2.gz FIIPDOGKTKJKSD-INIZCTEOSA-N 1 0 321.509 2.511 50 30 DFEARO O=C(C[n+]1ccccc1Br)c1cccc([N+](=O)[O-])c1 ZINC000001870650 425586037 /nfs/dbraw/zinc/58/60/37/425586037.db2.gz JXWUUVODJCVEBC-UHFFFAOYSA-N 1 0 322.138 2.528 50 30 DFEARO COc1cccc(C(=O)C[n+]2ccc(-c3cccs3)nc2)c1 ZINC000005676293 425626150 /nfs/dbraw/zinc/62/61/50/425626150.db2.gz BGDGDKKJIPSFKM-UHFFFAOYSA-N 1 0 311.386 2.989 50 30 DFEARO N#Cc1cccc(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)c1 ZINC000012930770 425741920 /nfs/dbraw/zinc/74/19/20/425741920.db2.gz TYGPEUMODJCTEC-GOSISDBHSA-N 1 0 305.381 2.563 50 30 DFEARO Cc1cc(NC(=O)C2CC[NH+](Cc3cccc(C#N)c3)CC2)no1 ZINC000026343010 425811606 /nfs/dbraw/zinc/81/16/06/425811606.db2.gz QXNWZBKZCUGMPU-UHFFFAOYSA-N 1 0 324.384 2.705 50 30 DFEARO C[N@@H+](Cc1cccc(C#N)c1)C[C@@H](O)COc1ccc(F)cc1 ZINC000026329552 425810199 /nfs/dbraw/zinc/81/01/99/425810199.db2.gz VLYIZLWANWWIMU-QGZVFWFLSA-N 1 0 314.360 2.569 50 30 DFEARO C[NH+](C)C[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1ccccc1 ZINC000032779412 425839680 /nfs/dbraw/zinc/83/96/80/425839680.db2.gz JUEXXSKKSORFLK-QGZVFWFLSA-N 1 0 308.385 2.983 50 30 DFEARO CN(C)c1ccc([C@H]2[NH2+]C[C@H](COc3ccccc3C#N)O2)cc1 ZINC000034862930 425842883 /nfs/dbraw/zinc/84/28/83/425842883.db2.gz XHMBJNIALLSSEK-MJGOQNOKSA-N 1 0 323.396 2.690 50 30 DFEARO Cc1c(C[NH2+]C[C@H](c2cccs2)N(C)C)cc(C#N)n1C ZINC000048235999 425873750 /nfs/dbraw/zinc/87/37/50/425873750.db2.gz XHLJTRSSBGDBPW-OAHLLOKOSA-N 1 0 302.447 2.659 50 30 DFEARO C=CC[NH+](CC=C)[C@H](CNc1cnn(C)c(=O)c1Cl)C(C)C ZINC000048311752 425874474 /nfs/dbraw/zinc/87/44/74/425874474.db2.gz CSWZWCMZCCXKPG-CQSZACIVSA-N 1 0 324.856 2.544 50 30 DFEARO Cc1c(C[NH2+][C@H](C)c2ccc(-n3cncn3)cc2)cc(C#N)n1C ZINC000048354004 425874851 /nfs/dbraw/zinc/87/48/51/425874851.db2.gz QKBPUDLRQALQSM-CYBMUJFWSA-N 1 0 320.400 2.637 50 30 DFEARO C#CCNC(=O)[C@@H]1Cc2c[nH]c3cccc(c23)[C@H](CC(C)C)[NH2+]1 ZINC000049171420 425878959 /nfs/dbraw/zinc/87/89/59/425878959.db2.gz QENZUNNBYANCMA-IRXDYDNUSA-N 1 0 309.413 2.519 50 30 biogenic,in-vitro DFEARO CC(C)c1nc2n(n1)C[C@@H]([NH2+]Cc1ccc(C#N)cc1F)CC2 ZINC000071871804 425997137 /nfs/dbraw/zinc/99/71/37/425997137.db2.gz QDZRQQQVOAKLGN-AWEZNQCLSA-N 1 0 313.380 2.517 50 30 DFEARO C[C@](C#N)(NC(=O)C[N@@H+]1CCC[C@@]2(CC=CCC2)C1)C1CC1 ZINC000071907883 426002899 /nfs/dbraw/zinc/00/28/99/426002899.db2.gz WZXLPWQZTWHDFC-MSOLQXFVSA-N 1 0 301.434 2.617 50 30 DFEARO C=CCNC(=O)C[NH2+]C(C)(C)c1cccc(C(F)(F)F)c1 ZINC000069593904 425948940 /nfs/dbraw/zinc/94/89/40/425948940.db2.gz WMBULEPCSNISAE-UHFFFAOYSA-N 1 0 300.324 2.832 50 30 DFEARO Cn1cc([C@H]2CCC[N@@H+]2CCCOc2ccc(C#N)cc2)cn1 ZINC000069740433 425955788 /nfs/dbraw/zinc/95/57/88/425955788.db2.gz PVXUFLQMGSFZIH-GOSISDBHSA-N 1 0 310.401 2.898 50 30 DFEARO CC[N@@H+]1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1cccc(CC#N)c1 ZINC000069899320 425963299 /nfs/dbraw/zinc/96/32/99/425963299.db2.gz ZZSVVAPLSOEUIW-MSOLQXFVSA-N 1 0 311.429 2.842 50 30 DFEARO C=CCOC[C@H](O)C[N@H+](Cc1cccc(OC)c1)[C@H](C)CC ZINC000104973477 425966947 /nfs/dbraw/zinc/96/69/47/425966947.db2.gz SOXZURMCMMSCKM-NVXWUHKLSA-N 1 0 307.434 2.859 50 30 DFEARO C[C@H]1C[N@H+](Cc2ccccn2)CC[C@@H]1Nc1ncccc1C#N ZINC000075140124 426065330 /nfs/dbraw/zinc/06/53/30/426065330.db2.gz XGGQGEOVFNGGCF-YOEHRIQHSA-N 1 0 307.401 2.671 50 30 DFEARO O=C(NCC#CC[NH+]1CCCC1)NCc1cccc2ccccc21 ZINC000075164685 426065764 /nfs/dbraw/zinc/06/57/64/426065764.db2.gz UGQGOOIJFNIDAG-UHFFFAOYSA-N 1 0 321.424 2.738 50 30 DFEARO Cn1cc(C#N)cc1C(=O)OC[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000089754980 426306044 /nfs/dbraw/zinc/30/60/44/426306044.db2.gz SETXLLFBIPPWRI-MRXNPFEDSA-N 1 0 323.396 2.576 50 30 DFEARO Cn1ccnc1C[C@H]1CCC[N@H+](Cc2ccc(F)c(C#N)c2)C1 ZINC000090004097 426324083 /nfs/dbraw/zinc/32/40/83/426324083.db2.gz VAVJYSFHDZNLDT-CQSZACIVSA-N 1 0 312.392 2.886 50 30 DFEARO C=CC[N@H+]1CC[C@H](CNC(=O)Nc2ccc(OCC)cc2F)C1 ZINC000096139436 426401074 /nfs/dbraw/zinc/40/10/74/426401074.db2.gz CBGQSLOPUARXMD-CYBMUJFWSA-N 1 0 321.396 2.854 50 30 DFEARO Cc1cc(NC(=O)N(CCC#N)CCC[NH+](C)C)ccc1F ZINC000096461428 426431615 /nfs/dbraw/zinc/43/16/15/426431615.db2.gz CYJOMSNSLLBYLC-UHFFFAOYSA-N 1 0 306.385 2.833 50 30 DFEARO N#C[C@@H](NC(=O)[C@H](C1CC1)[NH+]1CCCC1)c1ccc(Cl)cc1 ZINC000097135182 426453067 /nfs/dbraw/zinc/45/30/67/426453067.db2.gz YVXFATJFMFVVSO-CVEARBPZSA-N 1 0 317.820 2.895 50 30 DFEARO N#Cc1c(C[NH+]2CCC(c3cn[nH]c3)CC2)cn2ccccc12 ZINC000097200433 426457382 /nfs/dbraw/zinc/45/73/82/426457382.db2.gz RHCAYLWVCYYLCX-UHFFFAOYSA-N 1 0 305.385 2.914 50 30 DFEARO N#Cc1ccccc1C(=O)NC[C@@H]1CC[N@@H+](C2CCCCC2)C1 ZINC000222656524 426584003 /nfs/dbraw/zinc/58/40/03/426584003.db2.gz DMJZSWHYWAAQTC-HNNXBMFYSA-N 1 0 311.429 2.943 50 30 DFEARO C[C@@H](c1cccc(C#N)c1)N1CCO[C@H](COCC2CC2)C1 ZINC000225458098 426601697 /nfs/dbraw/zinc/60/16/97/426601697.db2.gz QDEUYYIOKFPOAP-KSSFIOAISA-N 1 0 300.402 2.747 50 30 DFEARO C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CC[N@@H+](C)[C@H]1c1ccccc1 ZINC000241644533 426717096 /nfs/dbraw/zinc/71/70/96/426717096.db2.gz PRNWPQPDKWEYGS-VSZNYVQBSA-N 1 0 314.429 2.529 50 30 DFEARO N#Cc1cc(F)ccc1N1CCC(OCC[NH+]2CCCC2)CC1 ZINC000266692347 426761333 /nfs/dbraw/zinc/76/13/33/426761333.db2.gz DVWYJBVRLHSJIN-UHFFFAOYSA-N 1 0 317.408 2.779 50 30 DFEARO N#Cc1ccnc(NC[C@H]2CC[N@H+](CCc3ccccc3)C2)c1 ZINC000283902661 427095277 /nfs/dbraw/zinc/09/52/77/427095277.db2.gz WGNQKEIFAHFHGI-GOSISDBHSA-N 1 0 306.413 2.930 50 30 DFEARO CN(C)c1ccc(C=Nc2ccc(N3CC[NH2+]CC3)cc2)cc1 ZINC000252596269 427191690 /nfs/dbraw/zinc/19/16/90/427191690.db2.gz CHTLQBSRZVDFMA-UHFFFAOYSA-N 1 0 308.429 2.913 50 30 DFEARO CC(C)[C@](C)(C#N)NC(=O)C[NH2+][C@H]1CCC[C@H]1c1ccccc1 ZINC000253369625 427201681 /nfs/dbraw/zinc/20/16/81/427201681.db2.gz FURCEIDBIVWQCG-LNLFQRSKSA-N 1 0 313.445 2.967 50 30 DFEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@H](CC)CO)[C@H]3C[C@H]12 ZINC000004084901 276877507 /nfs/dbraw/zinc/87/75/07/276877507.db2.gz MYEOACLALNDWBH-LEKNBPSGSA-N 1 0 321.461 2.661 50 30 DFEARO C=CCc1c(C)[nH+]c(N)nc1NCc1cncn1CC(C)C ZINC000095358571 519122183 /nfs/dbraw/zinc/12/21/83/519122183.db2.gz FMFAPGAAESIRIT-UHFFFAOYSA-N 1 0 300.410 2.560 50 30 DFEARO C[C@H](C#N)CN(C)C(=O)[C@@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000058328707 525917103 /nfs/dbraw/zinc/91/71/03/525917103.db2.gz IFGDOGWWJWUJHQ-GDBMZVCRSA-N 1 0 317.408 2.656 50 30 DFEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2ccc(Cl)cc2)cc1 ZINC000004682083 525942202 /nfs/dbraw/zinc/94/22/02/525942202.db2.gz JZEMHBJLBNCBKO-UHFFFAOYSA-N 1 0 318.760 2.891 50 30 DFEARO C[N@@H+]1C[C@](C)(O)[C@](O)(C#Cc2ccccc2)C[C@@H]1c1ccccc1 ZINC000001408448 398347082 /nfs/dbraw/zinc/34/70/82/398347082.db2.gz YILNCKODXJTICZ-HKBOAZHASA-N 1 0 321.420 2.597 50 30 DFEARO CN(C)C(=[NH+]Cc1cccc(NC(=O)c2ccco2)c1)N(C)C ZINC000097001256 185396092 /nfs/dbraw/zinc/39/60/92/185396092.db2.gz BRGHJLXUAKYQTR-UHFFFAOYSA-N 1 0 314.389 2.511 50 30 DFEARO C[C@H](CO)NC(=O)[C@@]12CCC[C@@H]1C[N@H+](Cc1ccccc1)C2 ZINC000328604206 398565077 /nfs/dbraw/zinc/56/50/77/398565077.db2.gz IXFNDSGOOPRVTO-QGPMSJSTSA-N 1 0 302.418 2.626 50 30 DFEARO [NH2+]=C1NC(Nc2cccc(Cl)c2)=N[C@H](Cc2ccccc2)N1 ZINC000096027055 398658335 /nfs/dbraw/zinc/65/83/35/398658335.db2.gz AISLENPMCTYKBX-CQSZACIVSA-N 1 0 313.792 2.613 50 30 DFEARO [NH2+]=C(NCc1ccccn1)Nc1ccc(OC(F)(F)F)cc1 ZINC000104152544 398686904 /nfs/dbraw/zinc/68/69/04/398686904.db2.gz WLTJENDWMRGEDP-UHFFFAOYSA-N 1 0 310.279 2.907 50 30 DFEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccc(Cl)cc2)cc1 ZINC000004191439 181084087 /nfs/dbraw/zinc/08/40/87/181084087.db2.gz WXJWZUIOJZYYQL-UHFFFAOYSA-N 1 0 304.733 2.826 50 30 DFEARO C=CCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1cccnc1 ZINC000004785853 181152732 /nfs/dbraw/zinc/15/27/32/181152732.db2.gz ACWYNKZSXPIQRR-NJPLLEPOSA-N 1 0 307.444 2.635 50 30 DFEARO CC[C@H](C[NH+]1CCCC1)NC(=O)Nc1ccc(CC#N)cc1 ZINC000075107848 398786707 /nfs/dbraw/zinc/78/67/07/398786707.db2.gz NUZDVEROZKDLPE-OAHLLOKOSA-N 1 0 300.406 2.749 50 30 DFEARO CCc1ccc(NC(=[NH2+])NC[C@@H](O)c2ccc(OC)cc2)cc1 ZINC000075127911 398787922 /nfs/dbraw/zinc/78/79/22/398787922.db2.gz GSHLOVQJLQWDND-QGZVFWFLSA-N 1 0 313.401 2.718 50 30 DFEARO C=CC[NH+]=C(NCc1cccc(OC)c1)NCc1ccccn1 ZINC000075583216 398811177 /nfs/dbraw/zinc/81/11/77/398811177.db2.gz FNWWKFZFJICQHH-UHFFFAOYSA-N 1 0 310.401 2.512 50 30 DFEARO C=CC[NH2+]CCOc1ccc(I)cc1C ZINC000006701121 181373073 /nfs/dbraw/zinc/37/30/73/181373073.db2.gz NBLGIZUVBSVRCB-UHFFFAOYSA-N 1 0 317.170 2.754 50 30 DFEARO CCC[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccc(OC)cc3)c2C1 ZINC000018241835 182100957 /nfs/dbraw/zinc/10/09/57/182100957.db2.gz WSJQJYMEJZDFNP-UHFFFAOYSA-N 1 0 322.412 2.979 50 30 DFEARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)Nc1ccc(C#N)cc1 ZINC000024571053 182384080 /nfs/dbraw/zinc/38/40/80/182384080.db2.gz XWBAVFBEXLYHFK-AWEZNQCLSA-N 1 0 300.406 2.944 50 30 DFEARO C[NH+](C)Cc1ccc(CNC(=O)CCc2ccc(C#N)cc2)cc1 ZINC000024617058 182385209 /nfs/dbraw/zinc/38/52/09/182385209.db2.gz JHGVACZOWBZVOF-UHFFFAOYSA-N 1 0 321.424 2.869 50 30 DFEARO CO[C@@H]1CCC[C@H]1[C@H]1COCCN1Cc1ccccc1C#N ZINC000284655975 218117557 /nfs/dbraw/zinc/11/75/57/218117557.db2.gz NNNZOSUZYLFAJV-RCCFBDPRSA-N 1 0 300.402 2.574 50 30 DFEARO N#Cc1cccc(C[N@@H+]2CCC[C@@H](c3nnc(C4CC4)[nH]3)C2)c1 ZINC000065286741 184321942 /nfs/dbraw/zinc/32/19/42/184321942.db2.gz UVMXTFQYHPOHTG-MRXNPFEDSA-N 1 0 307.401 2.933 50 30 DFEARO N#Cc1ccc(C[N@@H+]2CCC[C@@H](c3nnc4n3CCC4)C2)s1 ZINC000119851854 195048820 /nfs/dbraw/zinc/04/88/20/195048820.db2.gz XRLVSTQOJDVHSW-GFCCVEGCSA-N 1 0 313.430 2.537 50 30 DFEARO N#Cc1ccc(C[N@@H+](Cc2ccc(C(N)=O)cc2)C2CC2)cc1 ZINC000027907175 542428352 /nfs/dbraw/zinc/42/83/52/542428352.db2.gz GKUMXHMHAZWENT-UHFFFAOYSA-N 1 0 305.381 2.822 50 30 DFEARO C=CCc1cc(CN2CCC[C@H]([NH3+])C2)cc(OCC)c1OC ZINC000426621649 257245190 /nfs/dbraw/zinc/24/51/90/257245190.db2.gz LYZMGTJOIQUGEQ-INIZCTEOSA-N 1 0 304.434 2.746 50 30 DFEARO CCCCCCCC(=O)N1CCC[C@@H](C[N@@H+]2CC[C@@H](O)C2)C1 ZINC000408517225 257255522 /nfs/dbraw/zinc/25/55/22/257255522.db2.gz CVVRNWLVUZJCDW-DLBZAZTESA-N 1 0 310.482 2.652 50 30 DFEARO N#Cc1c(-c2ccccc2)[n+](=O)c2cc(F)c(F)cc2n1O ZINC000334157419 257261652 /nfs/dbraw/zinc/26/16/52/257261652.db2.gz POQSRWYJNGKMIN-UHFFFAOYSA-N 1 0 300.244 2.610 50 30 DFEARO C=CCNC(=O)NCc1ccc(C[N@H+]2CCC[C@H](C)C2)cc1 ZINC000047605757 257262342 /nfs/dbraw/zinc/26/23/42/257262342.db2.gz IXLBLVWOWBQOSM-HNNXBMFYSA-N 1 0 301.434 2.904 50 30 DFEARO Cc1ncsc1C(=O)NC[C@@H]1CC[N@@H+](C)[C@H]1c1cccnc1 ZINC000328619118 257264581 /nfs/dbraw/zinc/26/45/81/257264581.db2.gz FMGUEBPZESLQEW-KBPBESRZSA-N 1 0 316.430 2.844 50 30 DFEARO C[C@@H](CO)NC(=O)[C@@]12CCC[C@@H]1C[N@H+](Cc1ccccc1)C2 ZINC000328604207 257265391 /nfs/dbraw/zinc/26/53/91/257265391.db2.gz IXFNDSGOOPRVTO-YXJHDRRASA-N 1 0 302.418 2.626 50 30 DFEARO N#Cc1cnc(NC2CC[NH+](Cc3ccc(F)cc3)CC2)cn1 ZINC000121843485 195360512 /nfs/dbraw/zinc/36/05/12/195360512.db2.gz HZWFOLWGXJSKQU-UHFFFAOYSA-N 1 0 311.364 2.564 50 30 DFEARO C=CCn1cc(C[N@H+]2CCC[C@](CO)(CC(C)C)C2)c(C)n1 ZINC000055041958 425891779 /nfs/dbraw/zinc/89/17/79/425891779.db2.gz SVSVOCATACTUNH-SFHVURJKSA-N 1 0 305.466 2.998 50 30 DFEARO N#Cc1cnc(NCC2([NH+]3CCCCC3)CCCCC2)nc1N ZINC000670473082 544045696 /nfs/dbraw/zinc/04/56/96/544045696.db2.gz UYWDJNXNQTWRIQ-UHFFFAOYSA-N 1 0 314.437 2.531 50 30 DFEARO C=CCn1cc(C[NH2+]C[C@@H](O)c2ccccc2Cl)c(C)n1 ZINC000055310042 425892951 /nfs/dbraw/zinc/89/29/51/425892951.db2.gz MFXSJPGGRGDQAK-MRXNPFEDSA-N 1 0 305.809 2.854 50 30 DFEARO CC(=O)NC[C@@H]1CC[N@H+](Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000067654522 425912086 /nfs/dbraw/zinc/91/20/86/425912086.db2.gz SHONHFOVFOZLDV-HNNXBMFYSA-N 1 0 323.396 2.776 50 30 DFEARO C=CCc1cc(C[N@H+]2[C@@H]3CC[C@H]2CN(C)C(=O)C3)ccc1OC ZINC000067947504 425914817 /nfs/dbraw/zinc/91/48/17/425914817.db2.gz HAKOVXINXIQWTO-SJORKVTESA-N 1 0 314.429 2.619 50 30 DFEARO C=C(C)COc1ccccc1C(=O)N1CCC[C@]2(CC[NH2+]C2)C1 ZINC000067975140 425915241 /nfs/dbraw/zinc/91/52/41/425915241.db2.gz QXBHRYXNEKOVCZ-LJQANCHMSA-N 1 0 314.429 2.857 50 30 DFEARO NC(=O)c1ccc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000001880385 425586468 /nfs/dbraw/zinc/58/64/68/425586468.db2.gz XBDYDKQQRNMBPU-UHFFFAOYSA-O 1 0 317.368 2.623 50 30 DFEARO CC1(C)C(c2ccccc2)[N+](=O)[C@]2(CCCCCC2=O)N1O ZINC000002855151 425605765 /nfs/dbraw/zinc/60/57/65/425605765.db2.gz JVYGCDHVCXPAQQ-QGZVFWFLSA-N 1 0 302.374 2.699 50 30 DFEARO Cc1noc(C)c1C[N@@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000046087042 425864004 /nfs/dbraw/zinc/86/40/04/425864004.db2.gz GUAVDTCVKBOHSG-UHFFFAOYSA-N 1 0 310.401 2.875 50 30 DFEARO CN(Cc1ccccc1)C(=O)CC[NH2+]Cc1cccc(C#N)c1 ZINC000071792614 425988699 /nfs/dbraw/zinc/98/86/99/425988699.db2.gz RQRQGFDZFGURPD-UHFFFAOYSA-N 1 0 307.397 2.697 50 30 DFEARO C#CC[NH+]1CCC(C(=O)Nc2cc(Cl)cc(C)c2O)CC1 ZINC000071909943 426003182 /nfs/dbraw/zinc/00/31/82/426003182.db2.gz SFURLVLFWNRILB-UHFFFAOYSA-N 1 0 306.793 2.638 50 30 DFEARO CC(=O)N1CCC[C@@H]1[C@H]1CCC[N@@H+]1Cc1cc(C#N)ccc1F ZINC000069920249 425962772 /nfs/dbraw/zinc/96/27/72/425962772.db2.gz MLJLQACAJZVTMC-QZTJIDSGSA-N 1 0 315.392 2.673 50 30 DFEARO C[C@@H]1C[NH+](CCCCNc2cccc(F)c2C#N)C[C@@H](C)O1 ZINC000075109715 426063089 /nfs/dbraw/zinc/06/30/89/426063089.db2.gz QRTWPQJYRVFARR-ZIAGYGMSSA-N 1 0 305.397 2.999 50 30 DFEARO COc1ccc(CNC(=[NH2+])NCCC2=CCCCC2)cc1OC ZINC000170621535 426140790 /nfs/dbraw/zinc/14/07/90/426140790.db2.gz UWKBRSMPWUKKJU-UHFFFAOYSA-N 1 0 317.433 2.999 50 30 DFEARO N#Cc1cccc(C[N@@H+]2CCC[C@H](c3nncn3C3CC3)C2)c1 ZINC000152466869 426344272 /nfs/dbraw/zinc/34/42/72/426344272.db2.gz XSLKXXROAPGVFG-INIZCTEOSA-N 1 0 307.401 2.864 50 30 DFEARO C[NH+](C)Cc1ccc(C(=O)Nc2nncn2-c2ccccc2)cc1 ZINC000096493765 426435875 /nfs/dbraw/zinc/43/58/75/426435875.db2.gz JBMVLNYRBSDRKL-UHFFFAOYSA-N 1 0 321.384 2.965 50 30 DFEARO N#C[C@H](COC(=O)c1ccn2c[nH+]cc2c1)Cc1ccccc1 ZINC000097034341 426440242 /nfs/dbraw/zinc/44/02/42/426440242.db2.gz GHNSEQHKYWSUTB-OAHLLOKOSA-N 1 0 305.337 2.874 50 30 DFEARO COC[C@@H]([NH2+]Cc1ccc(C#N)cc1Br)C1CC1 ZINC000097110071 426450873 /nfs/dbraw/zinc/45/08/73/426450873.db2.gz WTXZITOIZGBDEV-CQSZACIVSA-N 1 0 309.207 2.835 50 30 DFEARO C=CC[NH+]1CCC(Nc2nn3c(C)nnc3c3ccccc32)CC1 ZINC000225820216 426614288 /nfs/dbraw/zinc/61/42/88/426614288.db2.gz DBIHRBRMKNBPNJ-UHFFFAOYSA-N 1 0 322.416 2.648 50 30 DFEARO N#Cc1ccnc(NC[C@@H]2CC[N@H+](CCc3ccccc3)C2)c1 ZINC000283902673 427095836 /nfs/dbraw/zinc/09/58/36/427095836.db2.gz WGNQKEIFAHFHGI-SFHVURJKSA-N 1 0 306.413 2.930 50 30 DFEARO C[N@@H+]1CCCC[C@@H]1CCC(=O)NCc1nc(C(F)(F)F)n[nH]1 ZINC000329400695 427108065 /nfs/dbraw/zinc/10/80/65/427108065.db2.gz XWNMIKCNIMUXHL-SECBINFHSA-N 1 0 319.331 2.545 50 30 DFEARO COc1ccc([C@@H](CN(C)C)[NH2+]Cc2ccc(C#N)cc2)cc1 ZINC000284100990 427134077 /nfs/dbraw/zinc/13/40/77/427134077.db2.gz SAKIHASZNZVGEW-LJQANCHMSA-N 1 0 309.413 2.959 50 30 DFEARO N#CC[C@@H]1C[C@H]2[C@H](CCC[C@H]2[NH2+]Cc2cccc3c2OCO3)O1 ZINC000253370128 427202929 /nfs/dbraw/zinc/20/29/29/427202929.db2.gz MJYFXYIOUYXKLN-FPCVCCKLSA-N 1 0 314.385 2.745 50 30 DFEARO CCO[C@@H]1C[C@H]([NH2+]Cc2ccc(F)c(C#N)c2)C12CCOCC2 ZINC000286086039 427421003 /nfs/dbraw/zinc/42/10/03/427421003.db2.gz KIOLJPYDTPCSAV-DLBZAZTESA-N 1 0 318.392 2.761 50 30 DFEARO Cc1nnc(N2CCC[C@H]([NH2+]Cc3ccccc3)C2)c(C#N)c1C ZINC000301541385 427803431 /nfs/dbraw/zinc/80/34/31/427803431.db2.gz CHMKMYULXWHQIE-KRWDZBQOSA-N 1 0 321.428 2.724 50 30 DFEARO Cc1ccc2c(cc(-c3c(C#N)c(N)nc4c3C[NH2+]CC4)n2C)c1 ZINC000072161548 281136368 /nfs/dbraw/zinc/13/63/68/281136368.db2.gz DKACQRCMFOTZCM-UHFFFAOYSA-N 1 0 317.396 2.648 50 30 DFEARO CCS[C@H]1CCCC[C@H]1[NH2+]CC(=O)NC1(C#N)CCCCC1 ZINC000097165601 332193756 /nfs/dbraw/zinc/19/37/56/332193756.db2.gz WVTFAEPDFYUJPO-CABCVRRESA-N 1 0 323.506 2.983 50 30 DFEARO N#CC1CCN(C(=O)[C@H]2C[C@@H](c3ccccc3)[N@@H+]3CCC[C@H]23)CC1 ZINC000299782169 334257947 /nfs/dbraw/zinc/25/79/47/334257947.db2.gz WUXCERSWBPXDOI-OTWHNJEPSA-N 1 0 323.440 2.974 50 30 DFEARO Cc1ccccc1[C@@H](CNC(=O)c1ccccc1C#N)[NH+](C)C ZINC000534667020 334319082 /nfs/dbraw/zinc/31/90/82/334319082.db2.gz LBTZYFKKKBPSRB-GOSISDBHSA-N 1 0 307.397 2.899 50 30 DFEARO COc1cc(C[N@H+](C)[C@H]2CCO[C@@H]2c2cccnc2)ccc1C#N ZINC000299744781 533794765 /nfs/dbraw/zinc/79/47/65/533794765.db2.gz PWEMZZFBROFJGY-PKOBYXMFSA-N 1 0 323.396 2.924 50 30 DFEARO C=C(C)COc1cccc(C[N@H+]2CC[C@@H](C(=O)NCC)C2)c1 ZINC000055360460 518618686 /nfs/dbraw/zinc/61/86/86/518618686.db2.gz FCMFFHBCCFDUMS-MRXNPFEDSA-N 1 0 302.418 2.600 50 30 DFEARO C=CCOc1ccc(Cl)cc1C[NH2+]CCCN1CCOCC1 ZINC000020027263 519035554 /nfs/dbraw/zinc/03/55/54/519035554.db2.gz DFELPKDQYCAPPM-UHFFFAOYSA-N 1 0 324.852 2.717 50 30 DFEARO CCCCCCOc1ccc(C(C)=NNC2=[NH+]CCN2)cc1 ZINC000049573769 520104052 /nfs/dbraw/zinc/10/40/52/520104052.db2.gz XJECEHJPTJMFPN-XSFVSMFZSA-N 1 0 302.422 2.919 50 30 DFEARO N#CCSCCC[NH+]1CCN(c2cccc(Cl)n2)CC1 ZINC000095405396 526477227 /nfs/dbraw/zinc/47/72/27/526477227.db2.gz CXHJRLOTQDUBGT-UHFFFAOYSA-N 1 0 310.854 2.504 50 30 DFEARO O=C(C[N@@H+]1CC[C@H](c2ccccc2)C1)NCC#Cc1ccccc1 ZINC000069701468 526808578 /nfs/dbraw/zinc/80/85/78/526808578.db2.gz GMZRDICVCGQQQK-FQEVSTJZSA-N 1 0 318.420 2.644 50 30 DFEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)Cc1ccccc1 ZINC000004526045 526815014 /nfs/dbraw/zinc/81/50/14/526815014.db2.gz YXGRUMJSYIFEKM-UHFFFAOYSA-N 1 0 302.761 2.941 50 30 DFEARO Cc1ccc(CC[NH2+]C2CCN(c3cc(C#N)ccn3)CC2)o1 ZINC000095517311 185376807 /nfs/dbraw/zinc/37/68/07/185376807.db2.gz MNYNFXLKHLVXCN-UHFFFAOYSA-N 1 0 310.401 2.656 50 30 DFEARO N#Cc1ccc(C[NH2+][C@H]2CCN(c3c(F)cccc3F)C2)o1 ZINC000095410431 185357194 /nfs/dbraw/zinc/35/71/94/185357194.db2.gz MERYEJJUIJKHHJ-NSHDSACASA-N 1 0 303.312 2.798 50 30 DFEARO CCOC(=O)N1CCC([C@H](C)[NH2+][C@H]2CCC[C@@H](C#N)C2)CC1 ZINC000248752492 398408684 /nfs/dbraw/zinc/40/86/84/398408684.db2.gz CDDZJMCWQUWDHZ-LZWOXQAQSA-N 1 0 307.438 2.915 50 30 DFEARO CC[N@H+](Cc1ccncc1)[C@@H]1CCCN(c2cccc(C#N)n2)C1 ZINC000072144708 191051942 /nfs/dbraw/zinc/05/19/42/191051942.db2.gz VRJICRHBJSCGEW-GOSISDBHSA-N 1 0 321.428 2.839 50 30 DFEARO CCn1cc(C[NH+]2CCC(OCc3cccnc3)CC2)cc1C#N ZINC000072173861 191069550 /nfs/dbraw/zinc/06/95/50/191069550.db2.gz RSPILZOREVHVHV-UHFFFAOYSA-N 1 0 324.428 2.956 50 30 DFEARO C#CC[NH+]1CCC(C(=O)Nc2cc(Cl)c(Cl)cn2)CC1 ZINC000072530571 191187453 /nfs/dbraw/zinc/18/74/53/191187453.db2.gz BOLGJVRTGJKLKF-UHFFFAOYSA-N 1 0 312.200 2.672 50 30 DFEARO C[C@@H]1C[C@@H](C)C[NH+](CCOCCOc2ccc(C#N)cc2)C1 ZINC000004841872 181161333 /nfs/dbraw/zinc/16/13/33/181161333.db2.gz IAJBQDGKWMAFFC-HZPDHXFCSA-N 1 0 302.418 2.932 50 30 DFEARO COc1ccc(C(=O)C[n+]2ccc(-c3ccncc3)cc2)cc1 ZINC000005586783 181261046 /nfs/dbraw/zinc/26/10/46/181261046.db2.gz MGVLQAZYQBFFIN-UHFFFAOYSA-N 1 0 305.357 2.928 50 30 DFEARO C#CCC[NH+]1CCC(Nc2ccc(C(C)=O)cc2[N+](=O)[O-])CC1 ZINC000075092308 398784411 /nfs/dbraw/zinc/78/44/11/398784411.db2.gz XZTMFVSWZWPQQB-UHFFFAOYSA-N 1 0 315.373 2.697 50 30 DFEARO CCCn1c(N)[n+](CC(=O)c2ccc(OC)cc2)c2ccccc21 ZINC000048520812 398785666 /nfs/dbraw/zinc/78/56/66/398785666.db2.gz HINDKSJCXCNBLW-UHFFFAOYSA-O 1 0 324.404 2.813 50 30 DFEARO COc1ccccc1CNC(NCCc1ccccn1)=[NH+]C1CC1 ZINC000075583444 398811250 /nfs/dbraw/zinc/81/12/50/398811250.db2.gz HBMAWDLUUUEFCI-UHFFFAOYSA-N 1 0 324.428 2.531 50 30 DFEARO C=CC[NH2+][C@H](C)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000130703372 398847256 /nfs/dbraw/zinc/84/72/56/398847256.db2.gz XCNCTRSOGBECIS-CQSZACIVSA-N 1 0 308.447 2.698 50 30 DFEARO Cc1c(C#N)cccc1NC(=O)N1CCC([NH+]2CC=CC2)CC1 ZINC000188490890 200255053 /nfs/dbraw/zinc/25/50/53/200255053.db2.gz VQOSXWIFFQESMU-UHFFFAOYSA-N 1 0 310.401 2.735 50 30 DFEARO N#Cc1ccccc1OCC[N@H+]1CCC[C@@H]1[C@H]1CCCC[C@H]1O ZINC000281574260 216392921 /nfs/dbraw/zinc/39/29/21/216392921.db2.gz ZGEMUOAQINGELQ-KZNAEPCWSA-N 1 0 314.429 2.953 50 30 DFEARO CN(C)C(=[NH+][C@@H]1C[C@@H]1c1ccc(Br)cc1)N(C)C ZINC000170621546 399012907 /nfs/dbraw/zinc/01/29/07/399012907.db2.gz WUDKVJWTGIJSMA-CHWSQXEVSA-N 1 0 310.239 2.784 50 30 DFEARO N#Cc1cccc(C[NH+]2CCC3(CCC(=O)N(C4CC4)C3)CC2)c1 ZINC000091595927 193077866 /nfs/dbraw/zinc/07/78/66/193077866.db2.gz VFNNFCZKJNWKKH-UHFFFAOYSA-N 1 0 323.440 2.925 50 30 DFEARO CC(C)C[N@@H+]1CC[C@H](Cn2cc(-c3cccc(C#N)c3)nn2)C1 ZINC000091695360 193093364 /nfs/dbraw/zinc/09/33/64/193093364.db2.gz GBSLBOILWSDVHE-INIZCTEOSA-N 1 0 309.417 2.795 50 30 DFEARO CCOc1ccc(/C=C/c2nc(C#N)c(N3CC[NH2+]CC3)o2)cc1 ZINC000021799805 182290299 /nfs/dbraw/zinc/29/02/99/182290299.db2.gz OKGSBDUNGVQKSM-VMPITWQZSA-N 1 0 324.384 2.525 50 30 DFEARO C[C@@H]1C[NH+](CCCCNc2ncc(C#N)cc2Cl)C[C@@H](C)O1 ZINC000267966265 206364276 /nfs/dbraw/zinc/36/42/76/206364276.db2.gz UVYQGKVPWLUSPU-CHWSQXEVSA-N 1 0 322.840 2.908 50 30 DFEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@H](c3cc[nH]n3)C2)cc1 ZINC000039363315 183016998 /nfs/dbraw/zinc/01/69/98/183016998.db2.gz OBMKTUALGYSVBI-GOSISDBHSA-N 1 0 323.440 2.912 50 30 DFEARO COc1ccc(C[NH2+][C@H]2CCO[C@@H]2c2cccnc2)cc1C#N ZINC000285254741 218353256 /nfs/dbraw/zinc/35/32/56/218353256.db2.gz ZGYXLKITGYLQLL-FUHWJXTLSA-N 1 0 309.369 2.582 50 30 DFEARO COc1cccc(OC)c1OCC#CC[NH+]1CCC(C)CC1 ZINC000058159020 184081909 /nfs/dbraw/zinc/08/19/09/184081909.db2.gz GXFJEZNJIRAXSH-UHFFFAOYSA-N 1 0 303.402 2.818 50 30 DFEARO N#Cc1ccc(NC[C@@H]2CC[N@H+](CCc3cccs3)C2)nc1 ZINC000065516895 184358572 /nfs/dbraw/zinc/35/85/72/184358572.db2.gz FOJKNQRZGGCJLB-HNNXBMFYSA-N 1 0 312.442 2.991 50 30 DFEARO CN(C)C(=[NH+]Cc1ccc(Oc2cccnc2)c(F)c1)N(C)C ZINC000104180300 257272955 /nfs/dbraw/zinc/27/29/55/257272955.db2.gz ITORHYFYPHBSQW-UHFFFAOYSA-N 1 0 316.380 2.992 50 30 DFEARO C=CC[C@H]1N(C(=O)CCN2CC[NH+](CC)CC2)CCCC1(C)C ZINC000408514842 257255903 /nfs/dbraw/zinc/25/59/03/257255903.db2.gz DPTBMDUEMVZKKG-QGZVFWFLSA-N 1 0 321.509 2.607 50 30 DFEARO C[NH+](C)C1CCN(c2ccc(Br)cc2C#N)CC1 ZINC000121860077 195362155 /nfs/dbraw/zinc/36/21/55/195362155.db2.gz AQLQXJNPGJMOJN-UHFFFAOYSA-N 1 0 308.223 2.851 50 30 DFEARO Cc1nnc(N2CCC(C[N@@H+](C)C(C)C)CC2)c(C#N)c1C ZINC000052488286 425884428 /nfs/dbraw/zinc/88/44/28/425884428.db2.gz ZQYGQSRGCYMZRF-UHFFFAOYSA-N 1 0 301.438 2.522 50 30 DFEARO CN(Cc1cc(C#N)n(C)c1)Cc1nccn1Cc1ccccc1 ZINC000361560634 149148567 /nfs/dbraw/zinc/14/85/67/149148567.db2.gz ALDJJCUYBQEPHZ-UHFFFAOYSA-N 1 0 319.412 2.774 50 30 DFEARO N#Cc1ccc(C[NH2+]Cc2ccccc2CN2CCOCC2)cc1 ZINC000053132876 425886818 /nfs/dbraw/zinc/88/68/18/425886818.db2.gz XPAXRMQDQMPJFX-UHFFFAOYSA-N 1 0 321.424 2.680 50 30 DFEARO C=CCNc1ccccc1C(=O)N(C)C[C@H]1CCCC[N@@H+]1C ZINC000055131526 425891914 /nfs/dbraw/zinc/89/19/14/425891914.db2.gz CKTYEEPGPYWMQM-OAHLLOKOSA-N 1 0 301.434 2.841 50 30 DFEARO C#CC[N@@H+](CC1CCN(C(C)=O)CC1)[C@H]1CCc2ccccc21 ZINC000058343891 425897774 /nfs/dbraw/zinc/89/77/74/425897774.db2.gz PFPONZFPTBBLCT-FQEVSTJZSA-N 1 0 310.441 2.868 50 30 DFEARO N#Cc1ccc(N2CCC[C@@H]([NH2+]Cc3ccncc3)C2)c(F)c1 ZINC000068991144 425925597 /nfs/dbraw/zinc/92/55/97/425925597.db2.gz LMKAVTBXJUXYCL-MRXNPFEDSA-N 1 0 310.376 2.851 50 30 DFEARO Cn1c(N)[n+](CC(=O)c2ccc(Cl)cc2)c2ccccc21 ZINC000000085631 425534730 /nfs/dbraw/zinc/53/47/30/425534730.db2.gz JMTJJCUAYVXGER-UHFFFAOYSA-O 1 0 300.769 2.584 50 30 DFEARO Cc1nnc(NC[C@@H](c2ccco2)[NH+]2CCCC2)c(C#N)c1C ZINC000044711716 425857737 /nfs/dbraw/zinc/85/77/37/425857737.db2.gz PIXQXXGBRAKCKJ-HNNXBMFYSA-N 1 0 311.389 2.807 50 30 DFEARO COc1ccc([C@@H](CNc2oc(C)nc2C#N)[NH+](C)C)cc1 ZINC000027792990 425817868 /nfs/dbraw/zinc/81/78/68/425817868.db2.gz VTOKSVVRFNSIIS-OAHLLOKOSA-N 1 0 300.362 2.578 50 30 DFEARO CCc1nc(C#N)c(NC[C@H](c2ccccc2OC)[NH+](C)C)o1 ZINC000027664462 425818086 /nfs/dbraw/zinc/81/80/86/425818086.db2.gz LTDXWZYSZIGLHM-CQSZACIVSA-N 1 0 314.389 2.832 50 30 DFEARO N#Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](C2CCCC2)CC1 ZINC000032779322 425839728 /nfs/dbraw/zinc/83/97/28/425839728.db2.gz VYMGKQIYKYSTEA-UHFFFAOYSA-N 1 0 300.362 2.531 50 30 DFEARO C=CC[N@@H+](C[C@H](O)CCC)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036146451 425845022 /nfs/dbraw/zinc/84/50/22/425845022.db2.gz ZGOWRQGISPDUBZ-SJORKVTESA-N 1 0 302.418 2.829 50 30 DFEARO C=CCOc1ccccc1C(=O)NCC1([NH+](C)C)CCCC1 ZINC000048217453 425873424 /nfs/dbraw/zinc/87/34/24/425873424.db2.gz CHSDVIXFMSRYLF-UHFFFAOYSA-N 1 0 302.418 2.856 50 30 DFEARO CC[N@@H+]1CCC[C@@H]1[C@@H]1CCCN1C(=O)Cc1ccc(C#N)cc1 ZINC000071870479 425997229 /nfs/dbraw/zinc/99/72/29/425997229.db2.gz WSJUVOHQGAGVQE-MSOLQXFVSA-N 1 0 311.429 2.576 50 30 DFEARO C=C(C)C[NH+]1CCC(NC(=O)N(C)[C@@H](C)c2ccccn2)CC1 ZINC000071879945 425999327 /nfs/dbraw/zinc/99/93/27/425999327.db2.gz HBNFSFMDAIYTBT-HNNXBMFYSA-N 1 0 316.449 2.825 50 30 DFEARO C=C(C)C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000069515045 425944685 /nfs/dbraw/zinc/94/46/85/425944685.db2.gz FPMKXYQLESMUPD-UHFFFAOYSA-N 1 0 301.386 2.929 50 30 DFEARO C[N@H+](CC#CCNC(=O)/C=C/c1ccccc1)Cc1ccccc1 ZINC000075165125 426065852 /nfs/dbraw/zinc/06/58/52/426065852.db2.gz IZQOSXKFBLNBJO-CCEZHUSRSA-N 1 0 318.420 2.951 50 30 DFEARO O=C(NCC#CC[NH+]1CCCC1)c1ccccc1C(F)(F)F ZINC000075164599 426066066 /nfs/dbraw/zinc/06/60/66/426066066.db2.gz FHKQQHNHPFLTLW-UHFFFAOYSA-N 1 0 310.319 2.534 50 30 DFEARO C[NH+](C)CC#CCNC(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000075164326 426066411 /nfs/dbraw/zinc/06/64/11/426066411.db2.gz MITDSQVIFUHQCX-UHFFFAOYSA-N 1 0 306.409 2.577 50 30 DFEARO C[C@@H]([NH2+][C@H](C)c1ccc(C#N)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000127496719 426069606 /nfs/dbraw/zinc/06/96/06/426069606.db2.gz CFZWKDUWJNDAGG-HUUCEWRRSA-N 1 0 324.428 2.940 50 30 DFEARO Cc1[nH]c2c(cccc2-c2c(C#N)c(N)nc3c2C[NH2+]CC3)c1C ZINC000072140142 426010730 /nfs/dbraw/zinc/01/07/30/426010730.db2.gz OFEPOBGYRMMZOQ-UHFFFAOYSA-N 1 0 317.396 2.946 50 30 DFEARO Cc1cnccc1[N-]S(=O)(=O)c1cccc(Cl)c1C#N ZINC000072283440 426011558 /nfs/dbraw/zinc/01/15/58/426011558.db2.gz YZDIRRYFYBPSQQ-UHFFFAOYSA-N 1 0 307.762 2.716 50 30 DFEARO [NH2+]=C(NCCCSc1ccc(F)cc1)NCC(F)(F)F ZINC000072270940 426011665 /nfs/dbraw/zinc/01/16/65/426011665.db2.gz YYVBLTNKFDNGNS-UHFFFAOYSA-N 1 0 309.332 2.775 50 30 DFEARO C=CCOc1ccc(C[NH2+]CCOc2ccccn2)cc1OC ZINC000113396001 426114639 /nfs/dbraw/zinc/11/46/39/426114639.db2.gz NELIRYNOCJTOQE-UHFFFAOYSA-N 1 0 314.385 2.824 50 30 DFEARO CN(C)C(=[NH+][C@@H]1C[C@H]1c1ccc(Br)cc1)N(C)C ZINC000170621548 426140686 /nfs/dbraw/zinc/14/06/86/426140686.db2.gz WUDKVJWTGIJSMA-QWHCGFSZSA-N 1 0 310.239 2.784 50 30 DFEARO N#Cc1cc(F)c(C(=O)N[C@H]2CC[N@@H+](C3CCCC3)C2)c(F)c1 ZINC000152611916 426348014 /nfs/dbraw/zinc/34/80/14/426348014.db2.gz BMCZLHBOYNNJQU-LBPRGKRZSA-N 1 0 319.355 2.583 50 30 DFEARO N#Cc1cc(F)c(C(=O)N[C@@H]2CC[N@@H+](C3CCCC3)C2)c(F)c1 ZINC000152611812 426348535 /nfs/dbraw/zinc/34/85/35/426348535.db2.gz BMCZLHBOYNNJQU-GFCCVEGCSA-N 1 0 319.355 2.583 50 30 DFEARO Cc1nnc(NCCC[NH+]2Cc3ccccc3C2)c(C#N)c1C ZINC000095349220 426366281 /nfs/dbraw/zinc/36/62/81/426366281.db2.gz BKWHBKXELXRASO-UHFFFAOYSA-N 1 0 307.401 2.783 50 30 DFEARO CN(C)C(=[NH+]CCc1ccc(Br)s1)N(C)C ZINC000095948302 426376318 /nfs/dbraw/zinc/37/63/18/426376318.db2.gz DUPMXUIMUCFYDR-UHFFFAOYSA-N 1 0 304.257 2.532 50 30 DFEARO N#CCNC(=O)C[NH2+][C@@H](c1ccc(Cl)cc1)C1CCCC1 ZINC000095984948 426382193 /nfs/dbraw/zinc/38/21/93/426382193.db2.gz JHQAGXRXXCPMDB-MRXNPFEDSA-N 1 0 305.809 2.801 50 30 DFEARO C[N@@H+]1CCCC12CCN(C(=O)/C=C/c1cccc(C#N)c1)CC2 ZINC000095993429 426385216 /nfs/dbraw/zinc/38/52/16/426385216.db2.gz NDPIPZRWAIUUHT-VOTSOKGWSA-N 1 0 309.413 2.658 50 30 DFEARO CC1([C@H]2CCC[N@H+](Cc3ccc(F)c(C#N)c3)C2)OCCO1 ZINC000097086604 426446843 /nfs/dbraw/zinc/44/68/43/426446843.db2.gz BDYCBBNXWRJONZ-HNNXBMFYSA-N 1 0 304.365 2.672 50 30 DFEARO C[N@@H+]1CCC[C@@H]1CC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000097179415 426457760 /nfs/dbraw/zinc/45/77/60/426457760.db2.gz JORRFKFCYDVUNU-QGZVFWFLSA-N 1 0 311.429 2.555 50 30 DFEARO Cc1nccn1C[C@@H]1CCC[N@@H+]1Cc1cn2ccccc2c1C#N ZINC000178334749 426607824 /nfs/dbraw/zinc/60/78/24/426607824.db2.gz DLPINERDXGVZCT-KRWDZBQOSA-N 1 0 319.412 2.981 50 30 DFEARO COc1cccc([C@@H]2C[C@@H](O)C[N@@H+]2Cc2cccc(C#N)c2)c1 ZINC000282125263 426833693 /nfs/dbraw/zinc/83/36/93/426833693.db2.gz JSBIYKTXMPJOFZ-MJGOQNOKSA-N 1 0 308.381 2.875 50 30 DFEARO N#Cc1ccc2ncc(C[NH2+][C@H]3CCOc4ccc(F)cc43)n2c1 ZINC000189584169 426896317 /nfs/dbraw/zinc/89/63/17/426896317.db2.gz QMZSOINSJNAITR-INIZCTEOSA-N 1 0 322.343 2.958 50 30 DFEARO C[N@@H+](Cc1cccnc1)C[C@H]1CCN(Cc2ccc(C#N)o2)C1 ZINC000190473532 427117668 /nfs/dbraw/zinc/11/76/68/427117668.db2.gz KWVWRKMGMMUTQZ-MRXNPFEDSA-N 1 0 310.401 2.500 50 30 DFEARO CN(C)C=[NH+]c1ccn(-c2ccc(Br)cc2)c(=O)c1 ZINC000252638410 427191654 /nfs/dbraw/zinc/19/16/54/427191654.db2.gz YCDFUFWBXYLMSF-UHFFFAOYSA-N 1 0 320.190 2.821 50 30 DFEARO C[NH+]=C(NCc1ccco1)NCc1cccc(OC(F)F)c1 ZINC000253420555 427205104 /nfs/dbraw/zinc/20/51/04/427205104.db2.gz FLJAYWQWFZESCC-UHFFFAOYSA-N 1 0 309.316 2.746 50 30 DFEARO Cc1nnc(N2CCC[C@@H]([NH2+]Cc3ccccc3)C2)c(C#N)c1C ZINC000301541386 427803548 /nfs/dbraw/zinc/80/35/48/427803548.db2.gz CHMKMYULXWHQIE-QGZVFWFLSA-N 1 0 321.428 2.724 50 30 DFEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH2+]CC1 ZINC000000048846 273766384 /nfs/dbraw/zinc/76/63/84/273766384.db2.gz RFAWMRAGVSOYNK-UHFFFAOYSA-N 1 0 319.412 2.640 50 30 DFEARO C#CC[NH+]1CCC(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)CC1 ZINC000057153843 275381867 /nfs/dbraw/zinc/38/18/67/275381867.db2.gz JHFDFIOYXMGLRX-GOSISDBHSA-N 1 0 314.404 2.834 50 30 DFEARO C[C@H](C[N@@H+]1CCC[C@@H](C)C1)NC(=O)Nc1cccc(C#N)c1 ZINC000056502941 279308331 /nfs/dbraw/zinc/30/83/31/279308331.db2.gz FPWGMJQFHGZLAC-ZIAGYGMSSA-N 1 0 300.406 2.800 50 30 DFEARO C[N@H+]1[C@@H]2CC[C@H]1Cc1nc(N)c(C#N)c(-c3cccc(C#N)c3)c12 ZINC000067920580 290317263 /nfs/dbraw/zinc/31/72/63/290317263.db2.gz YYMVRBCGSJNFQT-XJKSGUPXSA-N 1 0 315.380 2.766 50 30 DFEARO Cn1cc(C[NH2+]CCc2ccco2)c(-c2ccc(C#N)cc2)n1 ZINC000155137345 323214288 /nfs/dbraw/zinc/21/42/88/323214288.db2.gz AKROBUXSXKUVMY-UHFFFAOYSA-N 1 0 306.369 2.884 50 30 DFEARO C#CCOC[C@@H](O)C[N@@H+](Cc1ccc(C)o1)Cc1ccccc1 ZINC000036097689 518303645 /nfs/dbraw/zinc/30/36/45/518303645.db2.gz JKDAVFLMYSLOOB-SFHVURJKSA-N 1 0 313.397 2.601 50 30 DFEARO C#CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1cccc(OC)c1 ZINC000036100372 518308197 /nfs/dbraw/zinc/30/81/97/518308197.db2.gz ZPMDMBDXJAQGCO-GOSISDBHSA-N 1 0 319.445 2.554 50 30 DFEARO C=CCOC[C@@H](O)C[N@H+](Cc1cccc(OC)c1)[C@@H](C)CC ZINC000036098387 518988725 /nfs/dbraw/zinc/98/87/25/518988725.db2.gz SOXZURMCMMSCKM-RDJZCZTQSA-N 1 0 307.434 2.859 50 30 DFEARO Cc1ccc[n+](CC(=O)N2CCC(Cc3ccccc3)CC2)c1 ZINC000010277006 524102741 /nfs/dbraw/zinc/10/27/41/524102741.db2.gz NARILKKKUQSZQZ-UHFFFAOYSA-N 1 0 309.433 2.764 50 30 DFEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)C1CCCCC1 ZINC000018093576 526815346 /nfs/dbraw/zinc/81/53/46/526815346.db2.gz QFLNZRORBSKESD-UHFFFAOYSA-N 1 0 305.334 2.533 50 30 DFEARO C#C[C@]1(O)CC[C@@H]2[N@@H+]3CCc4cc(OC)ccc4[C@H]3CC[C@]21C ZINC000256447320 563928088 /nfs/dbraw/zinc/92/80/88/563928088.db2.gz NTHOJXSFNBUDMY-WCIQWLHISA-N 1 0 311.425 2.921 50 30 DFEARO Cc1ccc(C#C[C@@H](Cc2ccccc2)[NH+]2CCC(O)CC2)nc1 ZINC000095505146 185375353 /nfs/dbraw/zinc/37/53/53/185375353.db2.gz YSMNZJOSAVMVFR-FQEVSTJZSA-N 1 0 320.436 2.810 50 30 DFEARO SCC[NH2+]CCCCCOc1ccc(Br)cn1 ZINC000003598892 398348785 /nfs/dbraw/zinc/34/87/85/398348785.db2.gz BYYHTESXHHMOAN-UHFFFAOYSA-N 1 0 319.268 2.913 50 30 DFEARO N#Cc1ccc(C[NH2+][C@@H]2CCN(c3c(F)cccc3F)C2)o1 ZINC000095410432 185357161 /nfs/dbraw/zinc/35/71/61/185357161.db2.gz MERYEJJUIJKHHJ-LLVKDONJSA-N 1 0 303.312 2.798 50 30 DFEARO CS[C@H]1CC[C@@H]([N@H+](C)CC(=O)Nc2cccc(C#N)c2)C1 ZINC000072794477 191230579 /nfs/dbraw/zinc/23/05/79/191230579.db2.gz TZZKZPRQFNZLGN-CABCVRRESA-N 1 0 303.431 2.713 50 30 DFEARO O=C(C[N+]1(CC#Cc2ccccc2)CCOCC1)c1ccccc1 ZINC000004349184 181101120 /nfs/dbraw/zinc/10/11/20/181101120.db2.gz HMPRMGSAFZGPQY-UHFFFAOYSA-N 1 0 320.412 2.768 50 30 DFEARO NC(=[NH2+])NN=Cc1ccccc1OCc1ccc(Cl)cc1 ZINC000004672479 181134769 /nfs/dbraw/zinc/13/47/69/181134769.db2.gz QLZIJPLTRJOVDN-DJKKODMXSA-N 1 0 302.765 2.526 50 30 DFEARO N#Cc1ccccc1C[N@H+]1CC[C@]2(C1)CCCN(CC1CC1)C2=O ZINC000091943811 193129881 /nfs/dbraw/zinc/12/98/81/193129881.db2.gz PCMDBXYXDWYRAM-FQEVSTJZSA-N 1 0 323.440 2.783 50 30 DFEARO C=CC[C@]1(CO)CCC[N@@H+](Cc2cc(OC)c(OC)cc2F)C1 ZINC000091974323 193135004 /nfs/dbraw/zinc/13/50/04/193135004.db2.gz GEEOTHDYGSBHAP-SFHVURJKSA-N 1 0 323.408 2.994 50 30 DFEARO CCNC(NCc1ccc(Br)cc1OC)=[NH+]CC ZINC000186009171 399160641 /nfs/dbraw/zinc/16/06/41/399160641.db2.gz BCOCGKQYOLONCS-UHFFFAOYSA-N 1 0 314.227 2.533 50 30 DFEARO C=CCC(=O)N1CC[C@@H](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000012319611 181749212 /nfs/dbraw/zinc/74/92/12/181749212.db2.gz MSDAMJUCRXADHZ-GOSISDBHSA-N 1 0 313.445 2.718 50 30 DFEARO C[NH+](C)CCN(CC#Cc1ccccc1)CC#Cc1ccccc1 ZINC000020110108 182187545 /nfs/dbraw/zinc/18/75/45/182187545.db2.gz MRDPNPJCISNXLO-UHFFFAOYSA-N 1 0 316.448 2.953 50 30 DFEARO C[C@H](CNC(=O)Nc1ccc(C#N)cc1)[N@@H+]1CCCC[C@@H]1C ZINC000106073703 194184044 /nfs/dbraw/zinc/18/40/44/194184044.db2.gz OWVLSYWOKFDDNO-UONOGXRCSA-N 1 0 300.406 2.943 50 30 DFEARO C=CCC(=O)N1CC[C@H](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000012319613 542422063 /nfs/dbraw/zinc/42/20/63/542422063.db2.gz MSDAMJUCRXADHZ-SFHVURJKSA-N 1 0 313.445 2.718 50 30 DFEARO Cn1cc(Cl)cc1CNC(=[NH2+])N[C@@H]1CCOc2ccccc21 ZINC000097014220 257272222 /nfs/dbraw/zinc/27/22/22/257272222.db2.gz YSSNJTJJJRONSQ-CQSZACIVSA-N 1 0 318.808 2.607 50 30 DFEARO CC[N@@H+]1C[C@@H](C)N(C(=O)Nc2ccc(F)cc2C#N)C[C@H]1C ZINC000252511530 257257964 /nfs/dbraw/zinc/25/79/64/257257964.db2.gz HRKCZTRURVKKGY-VXGBXAGGSA-N 1 0 304.369 2.644 50 30 DFEARO C[C@H](C(=O)NC1CCCC1)[NH+]1CCC(Cc2ncc[nH]2)CC1 ZINC000328592322 257265239 /nfs/dbraw/zinc/26/52/39/257265239.db2.gz BHSYOKGCIAKUCF-CYBMUJFWSA-N 1 0 304.438 2.952 50 30 DFEARO COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3[N@H+](C)CC2 ZINC000019884527 286261830 /nfs/dbraw/zinc/26/18/30/286261830.db2.gz WUYQEGNOQLRQAQ-CQSZACIVSA-N 1 0 311.381 2.569 50 30 endogenous,in-man DFEARO CCOC(=O)CCC#CC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000055243845 425892597 /nfs/dbraw/zinc/89/25/97/425892597.db2.gz BIBIFLHHXCYPJK-QGZVFWFLSA-N 1 0 300.402 2.955 50 30 DFEARO CC1(C#N)CC[NH+]([C@H]2CCC(=O)N(Cc3ccccc3)C2)CC1 ZINC000670437464 544040399 /nfs/dbraw/zinc/04/03/99/544040399.db2.gz ZLHYJRNKWHOVSS-KRWDZBQOSA-N 1 0 311.429 2.803 50 30 DFEARO COc1ccccc1C[NH2+]C1CCN(c2ccc(C#N)cn2)CC1 ZINC000067011087 425908122 /nfs/dbraw/zinc/90/81/22/425908122.db2.gz PROBIBNGMCPOPA-UHFFFAOYSA-N 1 0 322.412 2.720 50 30 DFEARO N#Cc1ccc(N2CCC[C@H]([NH2+]Cc3ccccn3)C2)c(F)c1 ZINC000068991537 425925764 /nfs/dbraw/zinc/92/57/64/425925764.db2.gz AWJBDKDCEIMCHF-INIZCTEOSA-N 1 0 310.376 2.851 50 30 DFEARO C[N@@H+]1CCc2cc3c(c4c2[C@@H]1CC41CCC(=NO)CC1)OCO3 ZINC000000343996 425554784 /nfs/dbraw/zinc/55/47/84/425554784.db2.gz QSAYUFLRSCGDQM-FVRDMJKUSA-N 1 0 314.385 2.990 50 30 DFEARO CCOC(=O)C(C)(C)C(=O)C[N+](C)(C)C/C=C/c1ccccc1 ZINC000001814633 425587620 /nfs/dbraw/zinc/58/76/20/425587620.db2.gz GWPJCPBVUYUGFL-JLHYYAGUSA-N 1 0 318.437 2.935 50 30 DFEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2ccccc2Cl)cc1 ZINC000005034789 425622684 /nfs/dbraw/zinc/62/26/84/425622684.db2.gz HOLMKEAEVZUZFW-UHFFFAOYSA-N 1 0 318.760 2.891 50 30 DFEARO C/[NH+]=C(/c1ccccc1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000006831057 425628899 /nfs/dbraw/zinc/62/88/99/425628899.db2.gz UEUDGNGHAHNQKZ-VXPUYCOJSA-N 1 0 309.413 2.894 50 30 DFEARO C[C@H]([NH2+]C[C@H](O)COc1ccc(C#N)cc1)c1ccc(F)cc1 ZINC000012979840 425745079 /nfs/dbraw/zinc/74/50/79/425745079.db2.gz YFCHWKOTJRPCOQ-GUYCJALGSA-N 1 0 314.360 2.788 50 30 DFEARO COc1ccc([C@H](CNc2oc(C)nc2C#N)[NH+](C)C)cc1 ZINC000027792993 425817883 /nfs/dbraw/zinc/81/78/83/425817883.db2.gz VTOKSVVRFNSIIS-HNNXBMFYSA-N 1 0 300.362 2.578 50 30 DFEARO C(#Cc1cccc(CN2CCOCC2)c1)CC[NH+]1CCCCC1 ZINC000028825320 425823351 /nfs/dbraw/zinc/82/33/51/425823351.db2.gz HDRIBIYPLKZUDQ-UHFFFAOYSA-N 1 0 312.457 2.746 50 30 in-vitro DFEARO C=CC[N@@H+](C[C@@H](O)CCC)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036146450 425845094 /nfs/dbraw/zinc/84/50/94/425845094.db2.gz ZGOWRQGISPDUBZ-IRXDYDNUSA-N 1 0 302.418 2.829 50 30 DFEARO C[NH+](C)CCN(Cc1cccnc1)C(=O)Nc1cccc(C#N)c1 ZINC000047338106 425868923 /nfs/dbraw/zinc/86/89/23/425868923.db2.gz JCNICVPTGOSRST-UHFFFAOYSA-N 1 0 323.400 2.549 50 30 DFEARO CC(C)[C@@H](C)NC(=O)C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000069418733 425938920 /nfs/dbraw/zinc/93/89/20/425938920.db2.gz HXCGJMDKNAHEOE-OAHLLOKOSA-N 1 0 313.445 2.931 50 30 DFEARO C#CC[NH+]1CCC(C(=O)N(CC(C)(C)C)CC(F)(F)F)CC1 ZINC000071847119 425994907 /nfs/dbraw/zinc/99/49/07/425994907.db2.gz AYJDAEJDKBAGRU-UHFFFAOYSA-N 1 0 318.383 2.769 50 30 DFEARO C=C(C)C[NH+]1CCC(NC(=O)N(C)[C@H](C)c2ccccn2)CC1 ZINC000071879946 425999093 /nfs/dbraw/zinc/99/90/93/425999093.db2.gz HBNFSFMDAIYTBT-OAHLLOKOSA-N 1 0 316.449 2.825 50 30 DFEARO Cc1ccc(C(=O)C2CC[NH+](CCn3cc(C#N)cn3)CC2)cc1 ZINC000071913992 426004131 /nfs/dbraw/zinc/00/41/31/426004131.db2.gz MFVDVVRNGNFOJL-UHFFFAOYSA-N 1 0 322.412 2.658 50 30 DFEARO O=C(Cc1cccc2ccccc21)NCC#CC[NH+]1CCCC1 ZINC000075164630 426066231 /nfs/dbraw/zinc/06/62/31/426066231.db2.gz NIVFPYFIBKJBHM-UHFFFAOYSA-N 1 0 306.409 2.598 50 30 DFEARO N#Cc1ccccc1NC(=O)CC[N@@H+]1CCCC[C@H]1c1cn[nH]c1 ZINC000089809536 426310891 /nfs/dbraw/zinc/31/08/91/426310891.db2.gz FBAUWBDITIXIDU-KRWDZBQOSA-N 1 0 323.400 2.837 50 30 DFEARO N#Cc1ccc(C[NH2+][C@H]2CCN(c3ncccc3Cl)C2)cc1 ZINC000151212751 426283988 /nfs/dbraw/zinc/28/39/88/426283988.db2.gz OTRKHXHBZDDXJE-HNNXBMFYSA-N 1 0 312.804 2.975 50 30 DFEARO C=C(C)CN1CCC([NH2+][C@H](C)CC(=O)N2CCCCCC2)CC1 ZINC000095422057 426371984 /nfs/dbraw/zinc/37/19/84/426371984.db2.gz YFMJGBWYDPPDLL-QGZVFWFLSA-N 1 0 321.509 2.798 50 30 DFEARO CC(C)[C@H](CNc1c(F)cc(C#N)cc1F)N1CC[NH+](C)CC1 ZINC000096429130 426421436 /nfs/dbraw/zinc/42/14/36/426421436.db2.gz GAZFHBISUZMVEH-INIZCTEOSA-N 1 0 322.403 2.520 50 30 DFEARO CC[C@@H]1C[N@H+](CCC(=O)Nc2ccccc2C#N)CCS1 ZINC000096443559 426427177 /nfs/dbraw/zinc/42/71/77/426427177.db2.gz RCGDUORGMWVOIM-CQSZACIVSA-N 1 0 303.431 2.714 50 30 DFEARO CC1([C@@H]2CCC[N@H+](Cc3ccc(F)c(C#N)c3)C2)OCCO1 ZINC000097086603 426447545 /nfs/dbraw/zinc/44/75/45/426447545.db2.gz BDYCBBNXWRJONZ-OAHLLOKOSA-N 1 0 304.365 2.672 50 30 DFEARO Cc1cccc(NC(=O)CC[NH2+][C@@H](C)c2ccc(C#N)cc2)n1 ZINC000097034463 426439869 /nfs/dbraw/zinc/43/98/69/426439869.db2.gz JQWHAYLYCVKHEN-AWEZNQCLSA-N 1 0 308.385 2.941 50 30 DFEARO CC1([C@H]2CCC[N@H+](Cc3cc(F)ccc3C#N)C2)OCCO1 ZINC000097106896 426449666 /nfs/dbraw/zinc/44/96/66/426449666.db2.gz OJSDDZMJUCMCOZ-HNNXBMFYSA-N 1 0 304.365 2.672 50 30 DFEARO N#Cc1cccnc1NC[C@H]1CC[N@H+](CCc2ccccc2)C1 ZINC000097200589 426458074 /nfs/dbraw/zinc/45/80/74/426458074.db2.gz LSVFGUXAVDZMLU-QGZVFWFLSA-N 1 0 306.413 2.930 50 30 DFEARO C[C@H](c1cccc(C#N)c1)N1CCO[C@H](COCC2CC2)C1 ZINC000225458132 426600304 /nfs/dbraw/zinc/60/03/04/426600304.db2.gz QDEUYYIOKFPOAP-KDOFPFPSSA-N 1 0 300.402 2.747 50 30 DFEARO Cn1cc(C[NH2+]C[C@H]2CCCS2)c(-c2ccc(C#N)cc2)n1 ZINC000180292200 426849062 /nfs/dbraw/zinc/84/90/62/426849062.db2.gz DGAODRPHLUMJIT-MRXNPFEDSA-N 1 0 312.442 2.944 50 30 DFEARO CCc1nc(CON=C(N)C[NH+]2[C@@H](C)CCC[C@@H]2C)cs1 ZINC000253431040 427212251 /nfs/dbraw/zinc/21/22/51/427212251.db2.gz STGPTGPMKLMNTQ-RYUDHWBXSA-N 1 0 310.467 2.757 50 30 DFEARO COc1ccc(C#N)cc1C[N@@H+]1CC[C@H](c2nc(C3CC3)no2)C1 ZINC000346210015 428071107 /nfs/dbraw/zinc/07/11/07/428071107.db2.gz OSOOGLWXNZNRCI-AWEZNQCLSA-N 1 0 324.384 2.817 50 30 DFEARO CCS[C@@H]1CCCC[C@H]1[NH2+][C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000252572204 276397442 /nfs/dbraw/zinc/39/74/42/276397442.db2.gz YYMJDBRZKGNWOR-BZUAXINKSA-N 1 0 317.458 2.739 50 30 DFEARO C[C@@H](C[N@@H+]1CCC[C@@H](C)C1)NC(=O)Nc1cccc(C#N)c1 ZINC000229636202 278257545 /nfs/dbraw/zinc/25/75/45/278257545.db2.gz FPWGMJQFHGZLAC-KGLIPLIRSA-N 1 0 300.406 2.800 50 30 DFEARO C=CCc1ccc(OCCCC[NH2+]CCN(C)C)c(OC)c1 ZINC000020418856 519135681 /nfs/dbraw/zinc/13/56/81/519135681.db2.gz OTCMEDOMZFZITM-UHFFFAOYSA-N 1 0 306.450 2.734 50 30 DFEARO CC[NH+]=C(NCCc1csc(C)n1)NCc1cccs1 ZINC000095397072 520204133 /nfs/dbraw/zinc/20/41/33/520204133.db2.gz SCZNRQQCAYGFKP-UHFFFAOYSA-N 1 0 308.476 2.811 50 30 DFEARO C[NH+](C)Cc1cccc(CCNC(=O)c2cccc(CC#N)c2)c1 ZINC000095394892 521920145 /nfs/dbraw/zinc/92/01/45/521920145.db2.gz WELFKZBVVNWLNI-UHFFFAOYSA-N 1 0 321.424 2.787 50 30 DFEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)CC1CCCCC1 ZINC000018173067 526814016 /nfs/dbraw/zinc/81/40/16/526814016.db2.gz VQHBALORONOWBA-UHFFFAOYSA-N 1 0 319.361 2.923 50 30 DFEARO Brc1cncc2[nH]cc(C#CC[NH+]3CCCC3)c21 ZINC000725245383 546412837 /nfs/dbraw/zinc/41/28/37/546412837.db2.gz GCNDRBJLSDYVMP-UHFFFAOYSA-N 1 0 304.191 2.773 50 30 DFEARO CNC(=[NH2+])NCC(C)(C)Sc1ccc(Br)cc1 ZINC000097009525 185396654 /nfs/dbraw/zinc/39/66/54/185396654.db2.gz DLHYESHCKAFOQG-UHFFFAOYSA-N 1 0 316.268 2.854 50 30 DFEARO C[S@@](=O)C[C@@H]([NH2+]Cc1ccc(F)c(C#N)c1)c1ccccc1 ZINC000097109898 185411384 /nfs/dbraw/zinc/41/13/84/185411384.db2.gz SNFIBAURTJIDHA-VGSWGCGISA-N 1 0 316.401 2.907 50 30 DFEARO C[C@@H]1C[N@@H+](C2CCN(c3cc(Cl)ccc3C#N)CC2)CCO1 ZINC000091453819 398530466 /nfs/dbraw/zinc/53/04/66/398530466.db2.gz RHQHJATXFLBTTO-CYBMUJFWSA-N 1 0 319.836 2.901 50 30 DFEARO N#Cc1cccc(C[N@H+]2CCCC[C@@H]2CCN2CCCC2=O)c1 ZINC000072139090 191048337 /nfs/dbraw/zinc/04/83/37/191048337.db2.gz METLXELXSDNPNK-GOSISDBHSA-N 1 0 311.429 2.925 50 30 DFEARO C=CCC[C@@H](C[NH+]1CCSCC1)Oc1cc(CC)ncn1 ZINC000072431072 191162674 /nfs/dbraw/zinc/16/26/74/191162674.db2.gz OYGMUSBNHQHRKL-HNNXBMFYSA-N 1 0 307.463 2.801 50 30 DFEARO N#Cc1ccc(C[NH+]2CCC(C(=O)NC3CCCC3)CC2)cc1 ZINC000004698787 181138480 /nfs/dbraw/zinc/13/84/80/181138480.db2.gz BEJPFJRZMMCUQH-UHFFFAOYSA-N 1 0 311.429 2.829 50 30 DFEARO CCOC(=O)c1cc[n+](CC(=O)c2ccc(Cl)cc2)cc1 ZINC000004831582 181158831 /nfs/dbraw/zinc/15/88/31/181158831.db2.gz SMUISZULONUBPO-UHFFFAOYSA-N 1 0 304.753 2.687 50 30 DFEARO C=CCc1cc(C)ccc1OCCOCC[NH2+]CCCOC ZINC000004845140 181162496 /nfs/dbraw/zinc/16/24/96/181162496.db2.gz BTKLOEAMSJEBDB-UHFFFAOYSA-N 1 0 307.434 2.745 50 30 DFEARO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1/[NH+]=C/N(C)C ZINC000004933774 181174870 /nfs/dbraw/zinc/17/48/70/181174870.db2.gz AGKDCIKIIKRPNS-RQZCQDPDSA-N 1 0 319.361 2.583 50 30 DFEARO O=C(C[n+]1ccc(-c2ccncc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000006276528 181325876 /nfs/dbraw/zinc/32/58/76/181325876.db2.gz HJLJUYICFXCPDK-UHFFFAOYSA-N 1 0 320.328 2.827 50 30 DFEARO CCOc1ccc(Oc2cc(CNC(=[NH2+])N(C)C)ccn2)cc1 ZINC000170911855 399025638 /nfs/dbraw/zinc/02/56/38/399025638.db2.gz YHINIZWUIJFPJM-UHFFFAOYSA-N 1 0 314.389 2.649 50 30 DFEARO C=CC[C@]1(CO)CCCN(C(=O)C2([NH+]3CCCC3)CCCC2)C1 ZINC000091390893 193049452 /nfs/dbraw/zinc/04/94/52/193049452.db2.gz JOLHGJDYSDDMKA-SFHVURJKSA-N 1 0 320.477 2.572 50 30 DFEARO COCCC[C@@]1(CO)CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000091664824 193087394 /nfs/dbraw/zinc/08/73/94/193087394.db2.gz OPZMTTLNHMRUCI-SFHVURJKSA-N 1 0 302.418 2.559 50 30 DFEARO N#Cc1cccc(C[N@H+]2C[C@H]3CC[C@@H](C2)C(=O)N3CC2CCC2)c1 ZINC000091625504 193081293 /nfs/dbraw/zinc/08/12/93/193081293.db2.gz NYAVTZOWXOJQBQ-RBUKOAKNSA-N 1 0 323.440 2.781 50 30 DFEARO Cc1cc(C)nc(NC(=[NH2+])NCCc2ccc(Cl)cc2)n1 ZINC000020353377 182210278 /nfs/dbraw/zinc/21/02/78/182210278.db2.gz YVGWOCRUOYJXOU-UHFFFAOYSA-N 1 0 303.797 2.525 50 30 DFEARO CCCCc1nc(NCC[NH3+])c(C#N)c2c1COC(C)(C)C2 ZINC000022862686 182338097 /nfs/dbraw/zinc/33/80/97/182338097.db2.gz ZQESZWYTUWVJRY-UHFFFAOYSA-N 1 0 302.422 2.518 50 30 DFEARO C#CC[N@@H+](CC1CCN(C(C)=O)CC1)[C@@H]1CCc2ccccc21 ZINC000058343890 184107237 /nfs/dbraw/zinc/10/72/37/184107237.db2.gz PFPONZFPTBBLCT-HXUWFJFHSA-N 1 0 310.441 2.868 50 30 DFEARO N#Cc1ccc(NC(=O)CC[N@@H+]2CCO[C@H]3CCCC[C@@H]32)cc1 ZINC000058268247 184098050 /nfs/dbraw/zinc/09/80/50/184098050.db2.gz KIQHAFVFARPDCO-IRXDYDNUSA-N 1 0 313.401 2.530 50 30 DFEARO N#Cc1ccccc1C[NH+]1CCC(C(=O)NCc2ccco2)CC1 ZINC000058293344 184101688 /nfs/dbraw/zinc/10/16/88/184101688.db2.gz KEHDRGTWVSBTOP-UHFFFAOYSA-N 1 0 323.396 2.680 50 30 DFEARO Cn1nccc1C1CC[NH+](Cc2cn3ccccc3c2C#N)CC1 ZINC000058331378 184106614 /nfs/dbraw/zinc/10/66/14/184106614.db2.gz YAIMZJQKPSGZSP-UHFFFAOYSA-N 1 0 319.412 2.924 50 30 DFEARO N#Cc1ccc(C[NH+]2CCC([C@@H](O)c3ccccn3)CC2)cc1 ZINC000065288599 184323395 /nfs/dbraw/zinc/32/33/95/184323395.db2.gz VLXBEDZZPJAVJI-LJQANCHMSA-N 1 0 307.397 2.899 50 30 DFEARO N#Cc1cccnc1NC[C@H]1CC[N@H+](CCc2cccs2)C1 ZINC000065512461 184357483 /nfs/dbraw/zinc/35/74/83/184357483.db2.gz AABKWOFDJGKLMX-CQSZACIVSA-N 1 0 312.442 2.991 50 30 DFEARO COc1ccc(C(=[NH2+])NOC(=O)Cc2ccc(Cl)cc2)cc1 ZINC000005044222 256518780 /nfs/dbraw/zinc/51/87/80/256518780.db2.gz KFBNBKNUFBMMNT-UHFFFAOYSA-N 1 0 318.760 2.755 50 30 DFEARO COC(=O)C[C@@H]1CSCC[N@@H+]1[C@H](C)c1cccc(C#N)c1 ZINC000225500755 257274389 /nfs/dbraw/zinc/27/43/89/257274389.db2.gz HQCXLANSBQXTAL-IUODEOHRSA-N 1 0 304.415 2.600 50 30 DFEARO C#CCCCC(=O)Nc1ccc(C)c(N2CC[C@@H]([NH+](C)C)C2)c1 ZINC000408514635 257256279 /nfs/dbraw/zinc/25/62/79/257256279.db2.gz GSLYUIIRXQTRQN-QGZVFWFLSA-N 1 0 313.445 2.877 50 30 DFEARO CC[N@@H+](CC#CC[C@](O)(c1ccccc1)C1CCCC1)CCO ZINC000002287701 257262568 /nfs/dbraw/zinc/26/25/68/257262568.db2.gz QAZBBFQPAGUDMW-FQEVSTJZSA-N 1 0 315.457 2.772 50 30 DFEARO Cc1ccc(C(=O)NC[C@@H]2CC[N@@H+](C)[C@H]2c2cccnc2)cn1 ZINC000328627988 257263039 /nfs/dbraw/zinc/26/30/39/257263039.db2.gz NGTABBYOVSYPSH-RDJZCZTQSA-N 1 0 310.401 2.783 50 30 DFEARO COCc1ccc(C[N@@H+]2CC[C@@H](n3ccc(NC(C)=O)n3)C2)o1 ZINC000328624121 257264678 /nfs/dbraw/zinc/26/46/78/257264678.db2.gz JSGAEIWKENVCHH-CYBMUJFWSA-N 1 0 318.377 2.677 50 30 DFEARO Cc1ccnc(C[C@H](C)[N@H+](C)Cc2cc(C#CCO)cs2)c1 ZINC000055120583 425891943 /nfs/dbraw/zinc/89/19/43/425891943.db2.gz AQZFUCVNSDBURH-HNNXBMFYSA-N 1 0 314.454 2.858 50 30 DFEARO C=CC[N@H+]1CCC[C@H]1C(=O)NCCn1c(C)cc2ccccc21 ZINC000670437103 544040634 /nfs/dbraw/zinc/04/06/34/544040634.db2.gz KWLWAPAYMKLRLT-SFHVURJKSA-N 1 0 311.429 2.716 50 30 DFEARO Cc1c(CN(C)C[C@H]2CC[N@@H+](CC(C)C)C2)cc(C#N)n1C ZINC000670440834 544040820 /nfs/dbraw/zinc/04/08/20/544040820.db2.gz USIHMTOHPNLPAW-MRXNPFEDSA-N 1 0 302.466 2.615 50 30 DFEARO C[C@@H](C#N)CN(C)C(=O)NC[C@H](c1cccs1)[NH+]1CCCC1 ZINC000069347966 425935367 /nfs/dbraw/zinc/93/53/67/425935367.db2.gz LUBCBXJALONHRA-UONOGXRCSA-N 1 0 320.462 2.686 50 30 DFEARO C[C@@H](C#N)CN(C)C(=O)NC[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000069347960 425935569 /nfs/dbraw/zinc/93/55/69/425935569.db2.gz LUBCBXJALONHRA-KBPBESRZSA-N 1 0 320.462 2.686 50 30 DFEARO C[C@@H]([NH2+]C[C@@H](O)COc1ccc(C#N)cc1)c1ccc(F)cc1 ZINC000012979836 425743882 /nfs/dbraw/zinc/74/38/82/425743882.db2.gz YFCHWKOTJRPCOQ-CXAGYDPISA-N 1 0 314.360 2.788 50 30 DFEARO C=CCOC[C@H](O)C[N@@H+](CCCOC)Cc1cc(C)ccc1C ZINC000036097408 425845308 /nfs/dbraw/zinc/84/53/08/425845308.db2.gz KVGYCZNZXTUUEF-LJQANCHMSA-N 1 0 321.461 2.705 50 30 DFEARO N#Cc1cccnc1N1CCC[N@H+](CCOc2ccccc2)CC1 ZINC000071824883 425992298 /nfs/dbraw/zinc/99/22/98/425992298.db2.gz HVEHTCHPYWPWBZ-UHFFFAOYSA-N 1 0 322.412 2.544 50 30 DFEARO C[N@@H+](Cc1nc2ccccc2c(=O)n1CC#N)CC1CCCCC1 ZINC000071828124 425993657 /nfs/dbraw/zinc/99/36/57/425993657.db2.gz HLGYYCTWOUERNW-UHFFFAOYSA-N 1 0 324.428 2.932 50 30 DFEARO CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@@H+]1CC[C@H](c2ccccc2)C1 ZINC000069664258 425952736 /nfs/dbraw/zinc/95/27/36/425952736.db2.gz SROABQGCSYRLFM-AYBZRNKSSA-N 1 0 313.445 2.919 50 30 DFEARO COCCNc1ccc(CNC(=[NH2+])Nc2cccc(C)c2)cc1 ZINC000072272546 426012167 /nfs/dbraw/zinc/01/21/67/426012167.db2.gz OPBCFJPNHGEIJG-UHFFFAOYSA-N 1 0 312.417 2.980 50 30 DFEARO COc1nccc(N2CC[NH+](Cc3cccc(C)c3)CC2)c1C#N ZINC000077470649 426135267 /nfs/dbraw/zinc/13/52/67/426135267.db2.gz BJEAUCLYRWEQPX-UHFFFAOYSA-N 1 0 322.412 2.593 50 30 DFEARO CC(=O)Nc1cccc(OCC[NH2+]Cc2ccc(C#N)cc2)c1 ZINC000078552577 426174880 /nfs/dbraw/zinc/17/48/80/426174880.db2.gz GCEZWCOYDOZFLZ-UHFFFAOYSA-N 1 0 309.369 2.685 50 30 DFEARO N#CCc1ccc(OCC[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000089845630 426312426 /nfs/dbraw/zinc/31/24/26/426312426.db2.gz SBLCCYPCJKKWJQ-UHFFFAOYSA-N 1 0 321.424 2.954 50 30 DFEARO C=C(C)COc1ccc(NC(=O)N[C@H]2C[NH+]3CCC2CC3)cc1 ZINC000096137639 426400073 /nfs/dbraw/zinc/40/00/73/426400073.db2.gz ATLOKIVFUMILRY-KRWDZBQOSA-N 1 0 315.417 2.857 50 30 DFEARO CC[C@@H]1CC[C@H](C)[N@@H+]1CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000095459145 426373754 /nfs/dbraw/zinc/37/37/54/426373754.db2.gz ZXBRRZGFCMLIDO-DZGCQCFKSA-N 1 0 306.431 2.595 50 30 DFEARO N#Cc1cc(C[NH2+][C@@H](CC(N)=O)C2CCCCC2)ccc1F ZINC000097111058 426451207 /nfs/dbraw/zinc/45/12/07/426451207.db2.gz YPAHZJUDCMLSNC-INIZCTEOSA-N 1 0 303.381 2.611 50 30 DFEARO N#Cc1ccc(OCCC[NH+]2CCC(c3cn[nH]c3)CC2)cc1 ZINC000097203431 426459271 /nfs/dbraw/zinc/45/92/71/426459271.db2.gz MTLUNMYZYBQCRZ-UHFFFAOYSA-N 1 0 310.401 2.930 50 30 DFEARO Cc1cc[nH+]c(NC[C@@H]2CCN(c3nnc(C)c(C)c3C#N)C2)c1 ZINC000097200987 426459432 /nfs/dbraw/zinc/45/94/32/426459432.db2.gz XEHJMFNHMOUIGX-HNNXBMFYSA-N 1 0 322.416 2.607 50 30 DFEARO Cn1ccnc1C[C@H]1CCC[N@H+](Cc2cc(C#N)cs2)C1 ZINC000097377046 426465773 /nfs/dbraw/zinc/46/57/73/426465773.db2.gz YIYVEKPIFXYSIL-CYBMUJFWSA-N 1 0 300.431 2.808 50 30 DFEARO N#Cc1cccc(C[N@@H+]2CCCC[C@@H]2CCN2CCOCC2)c1 ZINC000215521431 426553329 /nfs/dbraw/zinc/55/33/29/426553329.db2.gz JSFJLWGXINDJND-LJQANCHMSA-N 1 0 313.445 2.635 50 30 DFEARO C[C@H]1CCCN(c2ccc(C#N)cc2Br)[C@H]1C[NH3+] ZINC000251582410 271266118 /nfs/dbraw/zinc/26/61/18/271266118.db2.gz BBFYVJYRAQKWOC-HZMBPMFUSA-N 1 0 308.223 2.884 50 30 DFEARO C#CCCCCNC(=O)N1CCN([C@@H](C)c2ccsc2)CC1 ZINC000097143010 335088976 /nfs/dbraw/zinc/08/89/76/335088976.db2.gz NYLIGGFIGIUFIB-HNNXBMFYSA-N 1 0 319.474 2.940 50 30 DFEARO C[N@H+](Cc1ccc(F)c(C#N)c1)[C@@H](CC(N)=O)c1ccccc1 ZINC000390834237 323342435 /nfs/dbraw/zinc/34/24/35/323342435.db2.gz UZEFPKODUNSQKA-KRWDZBQOSA-N 1 0 311.360 2.746 50 30 DFEARO CCS[C@@H]1CCCC[C@H]1[NH2+]CC(=O)N[C@@](C)(C#N)C(C)C ZINC000097165588 332193796 /nfs/dbraw/zinc/19/37/96/332193796.db2.gz HWVRAEIZMFVBDQ-FMKPAKJESA-N 1 0 311.495 2.695 50 30 DFEARO C#CCOc1ccccc1C[NH2+]C[C@@H]1COc2ccccc2O1 ZINC000025261870 518333239 /nfs/dbraw/zinc/33/32/39/518333239.db2.gz OEMRXMWZSISQTB-MRXNPFEDSA-N 1 0 309.365 2.628 50 30 DFEARO C=CCc1ccc(OC[C@@H](O)C[NH+]2CCCCC2)c(OC)c1 ZINC000000507911 519139932 /nfs/dbraw/zinc/13/99/32/519139932.db2.gz KDRLPZPFWRSDOX-INIZCTEOSA-N 1 0 305.418 2.649 50 30 DFEARO C=CCn1cc(C[NH2+]Cc2sc(COC)nc2C)c(C)n1 ZINC000055393518 519280279 /nfs/dbraw/zinc/28/02/79/519280279.db2.gz PENLMSUQFGWQBQ-UHFFFAOYSA-N 1 0 306.435 2.579 50 30 DFEARO CCNC(NCc1c(C)nn(Cc2ccccc2)c1C)=[NH+]CC ZINC000058304792 520204040 /nfs/dbraw/zinc/20/40/40/520204040.db2.gz OVZADBYEKUMNNS-UHFFFAOYSA-N 1 0 313.449 2.623 50 30 DFEARO CC[NH+]=C(NCc1cc(C)on1)N[C@H](C)c1ccccc1OC ZINC000095397082 520205341 /nfs/dbraw/zinc/20/53/41/520205341.db2.gz KUYCGUMZQZGPIK-CYBMUJFWSA-N 1 0 316.405 2.808 50 30 DFEARO COc1ccc(C(=O)C[n+]2ccc(-c3cccs3)nc2)cc1 ZINC000006127734 523594430 /nfs/dbraw/zinc/59/44/30/523594430.db2.gz KAIUKWHQVNQMHF-UHFFFAOYSA-N 1 0 311.386 2.989 50 30 DFEARO N#CCC[C@H](C#N)CN1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000025304007 526464677 /nfs/dbraw/zinc/46/46/77/526464677.db2.gz FCNLIANGVGHVSL-LJQANCHMSA-N 1 0 321.428 2.510 50 30 DFEARO CC(=O)N(C[C@H]1CCC[N@@H+]1Cc1ccc(C#N)s1)C1CC1 ZINC000328654716 526495487 /nfs/dbraw/zinc/49/54/87/526495487.db2.gz XRXQCQLQERMSBY-CQSZACIVSA-N 1 0 303.431 2.595 50 30 DFEARO Cc1noc(C)c1CSC(=[NH2+])Nc1ccc2c(c1)OCCO2 ZINC000025864281 526523400 /nfs/dbraw/zinc/52/34/00/526523400.db2.gz DJLXFVVNASPCHQ-UHFFFAOYSA-N 1 0 319.386 2.942 50 30 DFEARO C(=[NH+][N-]c1nc2ccccc2[nH]1)c1ccc(N2CCOCC2)cc1 ZINC000004892338 398349940 /nfs/dbraw/zinc/34/99/40/398349940.db2.gz MSFTUFAPLCOSMM-UHFFFAOYSA-N 1 0 321.384 2.846 50 30 DFEARO CC[C@H]1CN(C(=O)C2CC2)CC[C@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000089949012 185271185 /nfs/dbraw/zinc/27/11/85/185271185.db2.gz KBOIDTRNFPELAF-FUHWJXTLSA-N 1 0 311.429 2.685 50 30 DFEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1cc2c(s1)CCOC2 ZINC000095429450 185362557 /nfs/dbraw/zinc/36/25/57/185362557.db2.gz SAQHEXAHXSCTDT-CYBMUJFWSA-N 1 0 321.442 2.711 50 30 DFEARO C[NH+]1CCC(n2ccnc2-c2ccc(C#CC(C)(C)O)cc2)CC1 ZINC000071749631 191022480 /nfs/dbraw/zinc/02/24/80/191022480.db2.gz ZWDCBXNHARPXTB-UHFFFAOYSA-N 1 0 323.440 2.939 50 30 DFEARO C[NH+]=C(NCc1ccco1)NCc1c(F)c(F)cc(F)c1F ZINC000097227435 398665339 /nfs/dbraw/zinc/66/53/39/398665339.db2.gz GRDAHPJCIKSTLK-UHFFFAOYSA-N 1 0 315.270 2.701 50 30 DFEARO C=CC[NH2+]CCOCCOc1cccc(Br)c1 ZINC000003000361 180976196 /nfs/dbraw/zinc/97/61/96/180976196.db2.gz BWHKQTIUHFZNIL-UHFFFAOYSA-N 1 0 300.196 2.620 50 30 DFEARO COc1ccc2c(c1OC)C1=CC(=O)CC[C@]13CC[N@@H+](C)[C@H]3C2 ZINC000004557435 181124900 /nfs/dbraw/zinc/12/49/00/181124900.db2.gz NTBUZVDJIPAXSX-LPHOPBHVSA-N 1 0 313.397 2.697 50 30 DFEARO N#Cc1c(N)nc2c(c1-c1ccc([C@@H]3CCCCO3)o1)C[NH2+]CC2 ZINC000072131731 283077896 /nfs/dbraw/zinc/07/78/96/283077896.db2.gz VQSOMJLPMUNPHY-AWEZNQCLSA-N 1 0 324.384 2.683 50 30 DFEARO N#Cc1ccc(C[NH2+]CCc2cc(F)cc3c2OCOC3)cc1 ZINC000078552743 191883710 /nfs/dbraw/zinc/88/37/10/191883710.db2.gz NRCVLOLYSROEDP-UHFFFAOYSA-N 1 0 312.344 2.896 50 30 DFEARO CC(=O)c1ccc[n+](CC(=O)c2ccc(Br)cc2)c1 ZINC000005613557 181264075 /nfs/dbraw/zinc/26/40/75/181264075.db2.gz GNUXCGNYOILIKZ-UHFFFAOYSA-N 1 0 319.178 2.822 50 30 DFEARO C=CCc1c(C)[nH+]c(N)nc1N1CCC(O)(c2ccccc2)CC1 ZINC000091807532 193110772 /nfs/dbraw/zinc/11/07/72/193110772.db2.gz JHAUIHKSOWMURI-UHFFFAOYSA-N 1 0 324.428 2.584 50 30 DFEARO N#Cc1cccc(C[N@H+]2C[C@H](NC(=O)C3CCC3)[C@@H](C3CC3)C2)c1 ZINC000092080755 193154944 /nfs/dbraw/zinc/15/49/44/193154944.db2.gz RGRWQSWPXNBFOA-MOPGFXCFSA-N 1 0 323.440 2.685 50 30 DFEARO CCOC(=O)c1sc2nccc(OC)c2c1/[NH+]=C/N(C)C ZINC000018061433 182091134 /nfs/dbraw/zinc/09/11/34/182091134.db2.gz MFSVYDYRFRBRLC-LZYBPNLTSA-N 1 0 307.375 2.703 50 30 DFEARO CC(C)(C#N)C(=O)Nc1cccc(C[NH+]2CCSCC2)c1 ZINC000058393014 184111976 /nfs/dbraw/zinc/11/19/76/184111976.db2.gz XEJKVJDDWGDNNF-UHFFFAOYSA-N 1 0 303.431 2.724 50 30 DFEARO N#Cc1ccc(NC(=O)CC[N@@H+]2CCO[C@@H]3CCCC[C@@H]32)cc1 ZINC000058268248 184097892 /nfs/dbraw/zinc/09/78/92/184097892.db2.gz KIQHAFVFARPDCO-DLBZAZTESA-N 1 0 313.401 2.530 50 30 DFEARO N#Cc1ccc(C[NH+]2CCC([C@H](O)c3ccccn3)CC2)cc1 ZINC000065288600 184323190 /nfs/dbraw/zinc/32/31/90/184323190.db2.gz VLXBEDZZPJAVJI-IBGZPJMESA-N 1 0 307.397 2.899 50 30 DFEARO C=CCNC(=O)[C@H](C)[NH+]1CCC(Nc2ccc(C)cc2)CC1 ZINC000065594471 184371050 /nfs/dbraw/zinc/37/10/50/184371050.db2.gz GALQHNDJIZPAPH-HNNXBMFYSA-N 1 0 301.434 2.562 50 30 DFEARO C=CCn1c(C[NH3+])nnc1SCC1CCC(F)(F)CC1 ZINC000426623174 257245496 /nfs/dbraw/zinc/24/54/96/257245496.db2.gz FXMBBPHZVYUJAZ-UHFFFAOYSA-N 1 0 302.394 2.840 50 30 DFEARO C[N@@H+]1CC[C@@H](CNC(=O)C[C@@H]2CCCCO2)[C@@H]1c1cccnc1 ZINC000328635139 257263268 /nfs/dbraw/zinc/26/32/68/257263268.db2.gz UOJFRMCLYYDYJK-BQFCYCMXSA-N 1 0 317.433 2.990 50 30 DFEARO N#Cc1ccc(C[NH2+]C[C@H]2CN(Cc3ccccc3)CCO2)cc1 ZINC000052897316 425886279 /nfs/dbraw/zinc/88/62/79/425886279.db2.gz LRVCUGVYSIHTDF-FQEVSTJZSA-N 1 0 321.424 2.549 50 30 DFEARO C[N@H+](Cc1ccc(C#N)cc1F)[C@@H](CC(N)=O)c1ccccc1 ZINC000390833888 543307707 /nfs/dbraw/zinc/30/77/07/543307707.db2.gz ONEDFHQYUHMBQI-KRWDZBQOSA-N 1 0 311.360 2.746 50 30 DFEARO N#Cc1ccccc1C[N@H+]1CCC[C@@H](CNC(=O)c2ccc[nH]2)C1 ZINC000067804393 425913228 /nfs/dbraw/zinc/91/32/28/425913228.db2.gz VXXCZJCMBUDSNW-HNNXBMFYSA-N 1 0 322.412 2.528 50 30 DFEARO C[C@H](C#N)CN(C)C(=O)NC[C@H](c1cccs1)[NH+]1CCCC1 ZINC000069347962 425935862 /nfs/dbraw/zinc/93/58/62/425935862.db2.gz LUBCBXJALONHRA-ZIAGYGMSSA-N 1 0 320.462 2.686 50 30 DFEARO COc1ccc(COc2ccc(C[N+](C)=O)cc2OC)cc1 ZINC000001402979 425580178 /nfs/dbraw/zinc/58/01/78/425580178.db2.gz VPLOZZMZKVTEPL-WQRHYEAKSA-N 1 0 301.342 2.842 50 30 DFEARO Cc1cc(C(=O)ONC(=[NH2+])c2ccc(C)cc2)nn1C(C)(C)C ZINC000008536246 425671406 /nfs/dbraw/zinc/67/14/06/425671406.db2.gz FMTOAOIWUCUFJB-UHFFFAOYSA-N 1 0 314.389 2.732 50 30 DFEARO C[N@@H+](Cc1cccc(C#N)c1)C[C@H](O)COc1ccc(F)cc1 ZINC000026329556 425810035 /nfs/dbraw/zinc/81/00/35/425810035.db2.gz VLYIZLWANWWIMU-KRWDZBQOSA-N 1 0 314.360 2.569 50 30 DFEARO Cc1ccc(C(=[NH2+])NOC(=O)c2cccc(C(F)(F)F)n2)cc1 ZINC000013469837 425754339 /nfs/dbraw/zinc/75/43/39/425754339.db2.gz PLCSOZVRMLRSJC-UHFFFAOYSA-N 1 0 323.274 2.886 50 30 DFEARO CC(C)(C)[C@H]1OCC[C@@H]1C[NH2+]Cc1cnc2ccc(C#N)cn12 ZINC000189236811 267932680 /nfs/dbraw/zinc/93/26/80/267932680.db2.gz GFMHALUVSZOVPC-PBHICJAKSA-N 1 0 312.417 2.747 50 30 DFEARO C=CCOc1ccc(C[NH2+]CCCn2ccnc2)cc1OC ZINC000028426909 425821453 /nfs/dbraw/zinc/82/14/53/425821453.db2.gz ZJWXIFPBEUEUMU-UHFFFAOYSA-N 1 0 301.390 2.636 50 30 DFEARO CSc1nc(NCC[NH+](C)C)c(C#N)c(-c2ccccc2)n1 ZINC000033325304 425841813 /nfs/dbraw/zinc/84/18/13/425841813.db2.gz JBFRTZYXCBOANB-UHFFFAOYSA-N 1 0 313.430 2.711 50 30 DFEARO CC[N@@H+]1CC[C@@H](N(C)C(=O)Nc2ccc(CC#N)cc2)[C@@H](C)C1 ZINC000107364648 425990272 /nfs/dbraw/zinc/99/02/72/425990272.db2.gz LWACFSUHZIFVMQ-WMLDXEAASA-N 1 0 314.433 2.947 50 30 DFEARO C[C@@](C#N)(NC(=O)C[N@@H+]1CCC[C@@]2(CC=CCC2)C1)C1CC1 ZINC000071907884 426002874 /nfs/dbraw/zinc/00/28/74/426002874.db2.gz WZXLPWQZTWHDFC-ROUUACIJSA-N 1 0 301.434 2.617 50 30 DFEARO N#Cc1ccc(N2CCC[C@@H]([NH2+]CC3=CCCOC3)C2)c(F)c1 ZINC000127185585 426055256 /nfs/dbraw/zinc/05/52/56/426055256.db2.gz XMBVOTKSXYTTKD-MRXNPFEDSA-N 1 0 315.392 2.602 50 30 DFEARO C[N@H+](CC#CCNC(=O)Cc1ccc(F)cc1)Cc1ccccc1 ZINC000075165137 426065784 /nfs/dbraw/zinc/06/57/84/426065784.db2.gz WKDZRUMNDUVHSH-UHFFFAOYSA-N 1 0 324.399 2.620 50 30 DFEARO [NH2+]=C(NCc1ccco1)NC[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000072280328 426012216 /nfs/dbraw/zinc/01/22/16/426012216.db2.gz ZOFNKYTXOISFSZ-AWEZNQCLSA-N 1 0 318.446 2.583 50 30 DFEARO CCn1ncc2c1CCC[C@H]2[NH2+]Cc1ccc(OC)c(C#N)c1 ZINC000072298385 426013917 /nfs/dbraw/zinc/01/39/17/426013917.db2.gz LLSAMOYRSYNYOO-MRXNPFEDSA-N 1 0 310.401 2.950 50 30 DFEARO CC[C@@H](C)[NH+]1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000170637843 426141493 /nfs/dbraw/zinc/14/14/93/426141493.db2.gz CWUHXFRIPZQQLD-GFCCVEGCSA-N 1 0 300.362 2.727 50 30 DFEARO COCc1nccc([C@H]2CCC[N@H+](Cc3ccccc3C#N)C2)n1 ZINC000089420472 426289744 /nfs/dbraw/zinc/28/97/44/426289744.db2.gz VWNNBMYYDPYEIF-KRWDZBQOSA-N 1 0 322.412 2.874 50 30 DFEARO Cn1cc(C[C@@H]2CC[N@H+](CCCOc3cccc(C#N)c3)C2)cn1 ZINC000089755586 426306221 /nfs/dbraw/zinc/30/62/21/426306221.db2.gz TVPZQLJDNSXRGU-KRWDZBQOSA-N 1 0 324.428 2.625 50 30 DFEARO COc1ccc(C[N@@H+]2CCC[C@H](Cc3nccn3C)C2)cc1C#N ZINC000090004155 426323436 /nfs/dbraw/zinc/32/34/36/426323436.db2.gz LOXIEPHXYJGHBC-OAHLLOKOSA-N 1 0 324.428 2.755 50 30 DFEARO COc1ccc(C[N@@H+]2CCC[C@@H](Cc3nccn3C)C2)cc1C#N ZINC000090004154 426323505 /nfs/dbraw/zinc/32/35/05/426323505.db2.gz LOXIEPHXYJGHBC-HNNXBMFYSA-N 1 0 324.428 2.755 50 30 DFEARO N#Cc1ccc(C(=O)N2C[C@H]3CC[C@H](C[N@H+]3CC3CCC3)C2)cc1 ZINC000095363167 426368179 /nfs/dbraw/zinc/36/81/79/426368179.db2.gz GTYUXJIUEOTMEX-IEBWSBKVSA-N 1 0 323.440 2.895 50 30 DFEARO C[N@H+]1C[C@@H](c2ccccc2)[C@H](Nc2ccc(C#N)cc2[N+](=O)[O-])C1 ZINC000095997038 426386231 /nfs/dbraw/zinc/38/62/31/426386231.db2.gz MFPUIRHQZITFOL-DOTOQJQBSA-N 1 0 322.368 2.976 50 30 DFEARO COc1ccccc1[C@@H](C#N)NC(=O)[C@H](C)[NH+]1CCCCCC1 ZINC000096427202 426421518 /nfs/dbraw/zinc/42/15/18/426421518.db2.gz IETVSVJQLYNXKJ-GOEBONIOSA-N 1 0 315.417 2.641 50 30 DFEARO C=C(Cl)CNC(=O)N(C)C[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000096440442 426425662 /nfs/dbraw/zinc/42/56/62/426425662.db2.gz LCEZJAWOIGLYFJ-INIZCTEOSA-N 1 0 321.852 2.902 50 30 DFEARO CC(C)[C@H](CCO)[NH2+]Cc1ccc(C#N)cc1Br ZINC000097096335 426448335 /nfs/dbraw/zinc/44/83/35/426448335.db2.gz FBMSRLKXKUHSRF-AWEZNQCLSA-N 1 0 311.223 2.817 50 30 DFEARO C=CCn1cc(C[NH2+]CCC2=CSC3=NCCCN23)c(C)n1 ZINC000101816456 426486457 /nfs/dbraw/zinc/48/64/57/426486457.db2.gz DTRVQMKKTWVEBJ-UHFFFAOYSA-N 1 0 317.462 2.507 50 30 DFEARO C=CCC[C@H]([NH2+]C[C@H](c1cnn(C)c1)N(C)C)c1ccco1 ZINC000225605428 426608485 /nfs/dbraw/zinc/60/84/85/426608485.db2.gz UINGYWGGKYFSSI-JKSUJKDBSA-N 1 0 302.422 2.913 50 30 DFEARO COc1cccc([C@@H]2C[C@@H](O)CN2Cc2ccccc2C#N)c1 ZINC000225728379 426610791 /nfs/dbraw/zinc/61/07/91/426610791.db2.gz QDIDLWMTRPKQMY-MJGOQNOKSA-N 1 0 308.381 2.875 50 30 DFEARO N#Cc1ccnc(NCc2ccccc2C[NH+]2CCC(O)CC2)c1 ZINC000283727531 427063576 /nfs/dbraw/zinc/06/35/76/427063576.db2.gz HHPTZELYVNBUCR-UHFFFAOYSA-N 1 0 322.412 2.522 50 30 DFEARO CCOC(=O)c1sc2ncc([N+](=O)[O-])cc2c1[NH+]=CN(C)C ZINC000252617752 427191539 /nfs/dbraw/zinc/19/15/39/427191539.db2.gz KZKIKAZORQRQSW-UHFFFAOYSA-N 1 0 322.346 2.603 50 30 DFEARO CN(C)c1ccc(C=[NH+]OCC(=O)N(C)c2ccccc2)cc1 ZINC000254750199 427223326 /nfs/dbraw/zinc/22/33/26/427223326.db2.gz IJNUJORSQIAEGG-UHFFFAOYSA-N 1 0 311.385 2.766 50 30 DFEARO COc1ccc(C[N@@H+]2CC[C@@H](c3nc(C4CC4)no3)C2)cc1C#N ZINC000344891585 272382838 /nfs/dbraw/zinc/38/28/38/272382838.db2.gz UITQGTPGMBTTSX-CQSZACIVSA-N 1 0 324.384 2.817 50 30 DFEARO C=C(C)C[NH+]1CCN(c2ncnc3sc4c(c32)CCC4)CC1 ZINC000031810621 273483421 /nfs/dbraw/zinc/48/34/21/273483421.db2.gz XZVAEAGPPYCYTC-UHFFFAOYSA-N 1 0 314.458 2.878 50 30 DFEARO COc1ccc2c(c1OC)C1=CC(=O)CC[C@@]13CC[N@@H+](C)[C@H]3C2 ZINC000001319003 274140732 /nfs/dbraw/zinc/14/07/32/274140732.db2.gz NTBUZVDJIPAXSX-QFBILLFUSA-N 1 0 313.397 2.697 50 30 DFEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@H](CC)CO)[C@H]3C[C@@H]12 ZINC000004084902 277813015 /nfs/dbraw/zinc/81/30/15/277813015.db2.gz MYEOACLALNDWBH-CFIJBQEISA-N 1 0 321.461 2.661 50 30 DFEARO C[N@@H+]1C[C@](C)(O)[C@@](O)(C#Cc2ccccc2)C[C@@H]1c1ccccc1 ZINC000033428853 290311994 /nfs/dbraw/zinc/31/19/94/290311994.db2.gz YILNCKODXJTICZ-QHAWAJNXSA-N 1 0 321.420 2.597 50 30 DFEARO C#CCOC[C@@H](O)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000036096867 518305454 /nfs/dbraw/zinc/30/54/54/518305454.db2.gz QGIWJDZFDZNMFI-FQEVSTJZSA-N 1 0 309.409 2.700 50 30 DFEARO C#CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1cccc(C)c1 ZINC000036100779 518308275 /nfs/dbraw/zinc/30/82/75/518308275.db2.gz QZJPUEOHDOYBCB-LJQANCHMSA-N 1 0 303.446 2.854 50 30 DFEARO C=C(C)C(C)(C)C(=O)NC[C@@H]1CCC[N@H+](Cc2cc(C)n[nH]2)C1 ZINC000067688979 518586170 /nfs/dbraw/zinc/58/61/70/518586170.db2.gz CPHGFYLJGIHNMI-HNNXBMFYSA-N 1 0 318.465 2.649 50 30 DFEARO C=CCNC(=O)[C@@H](C)[N@@H+](C)Cc1ccc2cc(OC)ccc2c1 ZINC000027543403 518912606 /nfs/dbraw/zinc/91/26/06/518912606.db2.gz XHHGQEGAVSIRLZ-CQSZACIVSA-N 1 0 312.413 2.971 50 30 DFEARO C=CCn1cc(C[NH2+]CCc2cnn(-c3ccccc3)c2)c(C)n1 ZINC000055282631 519281824 /nfs/dbraw/zinc/28/18/24/519281824.db2.gz DDYOJJREBPYEQH-UHFFFAOYSA-N 1 0 321.428 2.896 50 30 DFEARO Cc1cccc(C(=O)ONC(=[NH2+])Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000008576248 524224369 /nfs/dbraw/zinc/22/43/69/524224369.db2.gz BIEBYLJZXQGHFD-UHFFFAOYSA-N 1 0 313.313 2.575 50 30 DFEARO C[C@@H]1C[C@H](OC[C@@H](S)C[NH+]2CCN(C)CC2)CC(C)(C)C1 ZINC000026781453 525457276 /nfs/dbraw/zinc/45/72/76/525457276.db2.gz GIYLELCMDHKFKH-PMPSAXMXSA-N 1 0 314.539 2.764 50 30 DFEARO N#Cc1ccc(OC[C@@H](O)C[NH2+]CCC2=CCCCC2)cc1 ZINC000007063733 526676251 /nfs/dbraw/zinc/67/62/51/526676251.db2.gz QYHAQZSDRZWBOP-KRWDZBQOSA-N 1 0 300.402 2.778 50 30 DFEARO Cc1[nH]c(C[NH+]2CCC3(CC2)CCC[N@@H+](C)CC3)cc1C#N ZINC000584899307 398430094 /nfs/dbraw/zinc/43/00/94/398430094.db2.gz ITMHPYTWFKOWLS-UHFFFAOYSA-N 1 0 300.450 2.893 50 30 DFEARO C=CCC[C@H]([NH2+]C[C@@H](c1cnn(C)c1)N(C)C)c1ccco1 ZINC000225605373 186282711 /nfs/dbraw/zinc/28/27/11/186282711.db2.gz UINGYWGGKYFSSI-HOTGVXAUSA-N 1 0 302.422 2.913 50 30 DFEARO N#Cc1cccnc1N[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000072426679 191161434 /nfs/dbraw/zinc/16/14/34/191161434.db2.gz LVAFDJVYISUHGX-SFHVURJKSA-N 1 0 318.424 2.997 50 30 DFEARO O=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccc([N+](=O)[O-])cc1 ZINC000003121745 180982692 /nfs/dbraw/zinc/98/26/92/180982692.db2.gz FATLFROXEBSDPX-UHFFFAOYSA-N 1 0 320.328 2.827 50 30 DFEARO CC1(C)C(c2ccco2)[N+](=O)[C@]2(CCCCC/C2=N\O)N1O ZINC000004498658 181115851 /nfs/dbraw/zinc/11/58/51/181115851.db2.gz HHBSFVKYGFOQFZ-XYGUXCPDSA-N 1 0 307.350 2.553 50 30 DFEARO C=CC[NH2+]CCCOc1ccc(I)cc1 ZINC000004568361 181125525 /nfs/dbraw/zinc/12/55/25/181125525.db2.gz CNXZQZIDEBSHEE-UHFFFAOYSA-N 1 0 317.170 2.836 50 30 DFEARO C[C@H](NC(=O)Nc1ccc(F)c(C#N)c1)C(C)(C)C[NH+](C)C ZINC000075110226 191419232 /nfs/dbraw/zinc/41/92/32/191419232.db2.gz WCSHBWOJDPJXCF-NSHDSACASA-N 1 0 306.385 2.795 50 30 DFEARO CCOC(=O)C1CC[NH+](CCCOc2ccccc2C#N)CC1 ZINC000006729042 181378154 /nfs/dbraw/zinc/37/81/54/181378154.db2.gz VSMAZNHVCYUFFA-UHFFFAOYSA-N 1 0 316.401 2.602 50 30 DFEARO COCCn1ccnc1C1CC[NH+](Cc2ccccc2C#N)CC1 ZINC000091486063 193061914 /nfs/dbraw/zinc/06/19/14/193061914.db2.gz UHLZHHDRUHRTCY-UHFFFAOYSA-N 1 0 324.428 2.781 50 30 DFEARO CCN1CC2(CCC1=O)CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000091656249 193085493 /nfs/dbraw/zinc/08/54/93/193085493.db2.gz XYFJXWQDGVGVGC-UHFFFAOYSA-N 1 0 311.429 2.783 50 30 DFEARO Cc1ccc(C2[C@H](C)N(O)[C@@](C)(C(=O)c3ccccc3)[N+]2=O)cc1 ZINC000013098298 181827669 /nfs/dbraw/zinc/82/76/69/181827669.db2.gz PSJLXYQWUHYODV-IFXJQAMLSA-N 1 0 324.380 2.987 50 30 DFEARO C(=N\CCN1CC[NH2+]CC1)\c1ccc(-c2cccs2)s1 ZINC000019371473 182119913 /nfs/dbraw/zinc/11/99/13/182119913.db2.gz VLKQSITVYHDORV-ATVHPVEESA-N 1 0 305.472 2.801 50 30 DFEARO Cn1nccc1C1CC[NH+](CCCOc2ccc(C#N)cc2)CC1 ZINC000058326258 184105912 /nfs/dbraw/zinc/10/59/12/184105912.db2.gz BMBTVMLWYUHTEV-UHFFFAOYSA-N 1 0 324.428 2.940 50 30 DFEARO Cc1ccc(NC(=[NH2+])NC[C@@](C)(O)c2ccsc2)cc1C ZINC000097012279 257272131 /nfs/dbraw/zinc/27/21/31/257272131.db2.gz QWJSQWLRHKJJOK-MRXNPFEDSA-N 1 0 303.431 2.999 50 30 DFEARO N#Cc1cc(-c2cccc(C(=O)N3CCC[NH2+]CC3)c2)ccc1F ZINC000426667664 257244157 /nfs/dbraw/zinc/24/41/57/257244157.db2.gz VNTDKQQKQCDJOB-UHFFFAOYSA-N 1 0 323.371 2.800 50 30 DFEARO C#Cc1cccc(NC(=O)c2ccccc2OCC[NH+](C)C)c1 ZINC000047297688 257262908 /nfs/dbraw/zinc/26/29/08/257262908.db2.gz YXDTWTIKMBNNJB-UHFFFAOYSA-N 1 0 308.381 2.861 50 30 DFEARO CC(=O)Nc1ccn([C@@H]2CC[N@H+](Cc3ccc(C#N)cc3)C2)n1 ZINC000328616381 257264329 /nfs/dbraw/zinc/26/43/29/257264329.db2.gz BNRVUOYDJCICAR-MRXNPFEDSA-N 1 0 309.373 2.810 50 30 DFEARO C[NH+](C)C1CCN(c2cccc(Br)c2C#N)CC1 ZINC000169725839 542755663 /nfs/dbraw/zinc/75/56/63/542755663.db2.gz JPSDSPZIQROFFI-UHFFFAOYSA-N 1 0 308.223 2.851 50 30 DFEARO N#Cc1cc(C[NH+]2CCC(OC[C@@H]3CCOC3)CC2)ccc1F ZINC000131992467 196217454 /nfs/dbraw/zinc/21/74/54/196217454.db2.gz HMNMGKKYGTUVSZ-OAHLLOKOSA-N 1 0 318.392 2.715 50 30 DFEARO Cc1noc([C@@H]2CCC[N@H+](CCOc3ccc(C#N)cc3)C2)n1 ZINC000054677094 425891084 /nfs/dbraw/zinc/89/10/84/425891084.db2.gz NYOOFMLVNJLPIX-OAHLLOKOSA-N 1 0 312.373 2.508 50 30 DFEARO Cc1noc([C@H]2CCC[N@H+](CCOc3ccc(C#N)cc3)C2)n1 ZINC000054677095 425891108 /nfs/dbraw/zinc/89/11/08/425891108.db2.gz NYOOFMLVNJLPIX-HNNXBMFYSA-N 1 0 312.373 2.508 50 30 DFEARO C=C(C)COc1cccc(C(=O)N(C)C2CC[NH+](C)CC2)c1 ZINC000055310025 425892865 /nfs/dbraw/zinc/89/28/65/425892865.db2.gz XKCNDGFZXMHWDK-UHFFFAOYSA-N 1 0 302.418 2.808 50 30 DFEARO C=C(C)COc1cccc(C[NH2+][C@@H](Cc2ccccc2)C(N)=O)c1 ZINC000055393712 425893573 /nfs/dbraw/zinc/89/35/73/425893573.db2.gz NENFRXKLMLUFHU-IBGZPJMESA-N 1 0 324.424 2.828 50 30 DFEARO CO[C@@H]1CCC[C@H]1[C@@H]1COCC[N@@H+]1Cc1cccc(C#N)c1 ZINC000284539070 266752139 /nfs/dbraw/zinc/75/21/39/266752139.db2.gz FYKZTKZCDNOFOU-OKZBNKHCSA-N 1 0 300.402 2.574 50 30 DFEARO N#Cc1ccc(C(=O)C[n+]2ccc(-c3ccccc3)nc2)cc1 ZINC000003121744 425609865 /nfs/dbraw/zinc/60/98/65/425609865.db2.gz KJWLQJUJSXBRPD-UHFFFAOYSA-N 1 0 300.341 2.791 50 30 DFEARO CCOC(=O)[C@@H]1CCC[N@H+](CCCOc2ccccc2C#N)C1 ZINC000016489859 425784469 /nfs/dbraw/zinc/78/44/69/425784469.db2.gz KAJHVTMHFKBSBM-MRXNPFEDSA-N 1 0 316.401 2.602 50 30 DFEARO C[C@@H]1CN(C(C)(C)C[NH2+]Cc2ccc(C#N)cc2)C[C@@H](C)O1 ZINC000048314403 425874471 /nfs/dbraw/zinc/87/44/71/425874471.db2.gz FNILTKBVZXXQMC-HUUCEWRRSA-N 1 0 301.434 2.536 50 30 DFEARO N#Cc1cccc(C[NH2+]Cc2ccccc2CN2CCOCC2)c1 ZINC000048355054 425874904 /nfs/dbraw/zinc/87/49/04/425874904.db2.gz VLFGQMQZPNGWTQ-UHFFFAOYSA-N 1 0 321.424 2.680 50 30 DFEARO Cc1c(C[NH2+][C@@H](C)c2ccc(-n3cncn3)cc2)cc(C#N)n1C ZINC000048354003 425874907 /nfs/dbraw/zinc/87/49/07/425874907.db2.gz QKBPUDLRQALQSM-ZDUSSCGKSA-N 1 0 320.400 2.637 50 30 DFEARO N#Cc1ccc(C[NH2+]C[C@@H](c2ccccc2)N2CCOCC2)cc1 ZINC000048709363 425877125 /nfs/dbraw/zinc/87/71/25/425877125.db2.gz TZCSGLPDQMTWKN-FQEVSTJZSA-N 1 0 321.424 2.721 50 30 DFEARO CC[N@@H+]1CCC[C@H]1[C@@H]1CCCN1C(=O)Cc1ccc(C#N)cc1 ZINC000071870480 425998034 /nfs/dbraw/zinc/99/80/34/425998034.db2.gz WSJUVOHQGAGVQE-ROUUACIJSA-N 1 0 311.429 2.576 50 30 DFEARO C#CC[NH+]1CCC(C(=O)N2CC[C@H](c3ccccc3C)C2)CC1 ZINC000069530561 425945577 /nfs/dbraw/zinc/94/55/77/425945577.db2.gz RIFPHPHKMSLIJY-SFHVURJKSA-N 1 0 310.441 2.656 50 30 DFEARO N#Cc1ccccc1COc1cccc(C[NH2+]C[C@@H](O)C2CC2)c1 ZINC000069895864 425962450 /nfs/dbraw/zinc/96/24/50/425962450.db2.gz GNOKTSJGSQQLOM-HXUWFJFHSA-N 1 0 322.408 2.998 50 30 DFEARO Cn1nccc1[C@@H]1CCC[N@H+](CCOc2ccc(CC#N)cc2)C1 ZINC000072280830 426011965 /nfs/dbraw/zinc/01/19/65/426011965.db2.gz VWCNJISGFPEZRU-QGZVFWFLSA-N 1 0 324.428 2.745 50 30 DFEARO Cc1cc(NC(=O)c2cccc(C#N)c2)n(-c2cc[nH+]cc2)n1 ZINC000072303444 426014490 /nfs/dbraw/zinc/01/44/90/426014490.db2.gz IIISSLJICJCJBW-UHFFFAOYSA-N 1 0 303.325 2.700 50 30 DFEARO C[C@@H]1C[N@H+](CCC(=O)N(C)CCC#N)CC[C@H]1c1ccccc1 ZINC000108371220 426015533 /nfs/dbraw/zinc/01/55/33/426015533.db2.gz DFGAAUPAQNQDCT-SJLPKXTDSA-N 1 0 313.445 2.874 50 30 DFEARO C=CCC[C@H](C[N@@H+]1CCCOCC1)Oc1ncc(Cl)cn1 ZINC000072410915 426016270 /nfs/dbraw/zinc/01/62/70/426016270.db2.gz ZRSJEQVWQDHYLD-CQSZACIVSA-N 1 0 311.813 2.566 50 30 DFEARO CC[NH+]=C(N[C@@H]1C[C@@H]1C)N(C)Cc1csc([C@H](C)OC)n1 ZINC000108460541 426017249 /nfs/dbraw/zinc/01/72/49/426017249.db2.gz DSQMFQCEVTZCLS-GMXVVIOVSA-N 1 0 310.467 2.656 50 30 DFEARO COC[C@@H]1CCCC[N@H+](CCC(=O)Nc2ccccc2C#N)C1 ZINC000170597097 426139317 /nfs/dbraw/zinc/13/93/17/426139317.db2.gz OICFUVPCDFCMHX-OAHLLOKOSA-N 1 0 315.417 2.635 50 30 DFEARO O=C(NC1CC1)C1CC[NH+](CC#Cc2ccc(Cl)cc2)CC1 ZINC000089780982 426307996 /nfs/dbraw/zinc/30/79/96/426307996.db2.gz WLYVUFOXVARHGM-UHFFFAOYSA-N 1 0 316.832 2.682 50 30 DFEARO C[NH+](C)C1CCN(c2ccc(C#N)c(Br)c2)CC1 ZINC000095081081 426363375 /nfs/dbraw/zinc/36/33/75/426363375.db2.gz KIPHHBDWAYESFX-UHFFFAOYSA-N 1 0 308.223 2.851 50 30 DFEARO C[S@](=O)C[C@H]([NH2+]Cc1ccc(F)c(C#N)c1)c1ccccc1 ZINC000097109896 426450946 /nfs/dbraw/zinc/45/09/46/426450946.db2.gz SNFIBAURTJIDHA-HTAPYJJXSA-N 1 0 316.401 2.907 50 30 DFEARO CCCCCCCCCCOC(=O)C[n+]1cccc(C(N)=O)c1 ZINC000101014504 426483467 /nfs/dbraw/zinc/48/34/67/426483467.db2.gz GRSLNGSSUFJOTE-UHFFFAOYSA-O 1 0 321.441 2.757 50 30 DFEARO CC(=Cc1ccc(N(C)C(C)C)nc1)c1nc(C)c(C#N)c(=O)[n-]1 ZINC000225719240 426609550 /nfs/dbraw/zinc/60/95/50/426609550.db2.gz SBRGUKALPWRMMN-WQLSENKSSA-N 1 0 323.400 2.750 50 30 DFEARO CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@@H+]1CC[C@@H](c2ccccc2)C1 ZINC000229720325 426639604 /nfs/dbraw/zinc/63/96/04/426639604.db2.gz SROABQGCSYRLFM-SZVBFZGTSA-N 1 0 313.445 2.919 50 30 DFEARO C[C@](C#N)(NC(=O)C[N@@H+]1CCC[C@]2(CC=CCC2)C1)C1CC1 ZINC000230148025 426643368 /nfs/dbraw/zinc/64/33/68/426643368.db2.gz WZXLPWQZTWHDFC-QZTJIDSGSA-N 1 0 301.434 2.617 50 30 DFEARO C=CCNC(=O)N(C)[C@H]1[C@H](C)C[N@@H+](Cc2ccccc2)C[C@@H]1C ZINC000242273493 426718726 /nfs/dbraw/zinc/71/87/26/426718726.db2.gz YDCNHBMRRIPFMS-VQFNDLOPSA-N 1 0 315.461 2.970 50 30 DFEARO C[N@@H+](Cc1cccnc1)C[C@@H]1CCN(c2ccc(C#N)cc2)C1 ZINC000275571130 426872445 /nfs/dbraw/zinc/87/24/45/426872445.db2.gz GUNHOYZDLXUOHD-SFHVURJKSA-N 1 0 306.413 2.912 50 30 DFEARO Cc1nsc(N2CC[C@@H](CNc3cccc(C)[nH+]3)C2)c1C#N ZINC000283425495 427013245 /nfs/dbraw/zinc/01/32/45/427013245.db2.gz BEACFLXJVYADJG-ZDUSSCGKSA-N 1 0 313.430 2.965 50 30 DFEARO Cc1nsc(N2CC[C@H](CNc3cccc(C)[nH+]3)C2)c1C#N ZINC000283425492 427013558 /nfs/dbraw/zinc/01/35/58/427013558.db2.gz BEACFLXJVYADJG-CYBMUJFWSA-N 1 0 313.430 2.965 50 30 DFEARO C=C(C)CN(CC)C(=O)C[N@@H+]1CCC[C@@H](c2ccncc2)C1 ZINC000253427517 427208350 /nfs/dbraw/zinc/20/83/50/427208350.db2.gz FURWJTKRSVTKDL-QGZVFWFLSA-N 1 0 301.434 2.686 50 30 DFEARO CCOc1ccc(NC(=O)NCC[C@@H]2CCC[N@@H+]2C)cc1C#N ZINC000299766967 427768422 /nfs/dbraw/zinc/76/84/22/427768422.db2.gz FSCIYNBLLCHJTF-HNNXBMFYSA-N 1 0 316.405 2.563 50 30 DFEARO COc1ccc(C#N)cc1C[N@@H+]1CC[C@@H](c2nc(C3CC3)no2)C1 ZINC000346210016 428070821 /nfs/dbraw/zinc/07/08/21/428070821.db2.gz OSOOGLWXNZNRCI-CQSZACIVSA-N 1 0 324.384 2.817 50 30 DFEARO C#CCOC[C@@H](O)C[N@H+](Cc1cc(C)ccc1C)[C@H](C)CC ZINC000036103904 275384685 /nfs/dbraw/zinc/38/46/85/275384685.db2.gz PLDYFGMLDNSNLT-MJGOQNOKSA-N 1 0 303.446 2.915 50 30 DFEARO C[N@@H+]1CC[C@H]2[C@H](CCCN2c2nc(C(F)(F)F)ccc2C#N)C1 ZINC000095426368 277183328 /nfs/dbraw/zinc/18/33/28/277183328.db2.gz MTURRKJAQBYDCQ-OLZOCXBDSA-N 1 0 324.350 2.893 50 30 DFEARO CC[C@H]1CC[C@H](C)[N@@H+]1CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000095459146 281116330 /nfs/dbraw/zinc/11/63/30/281116330.db2.gz ZXBRRZGFCMLIDO-ZFWWWQNUSA-N 1 0 306.431 2.595 50 30 DFEARO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCCC1 ZINC000004084434 300870556 /nfs/dbraw/zinc/87/05/56/300870556.db2.gz JQYDLNMBBDOHSZ-INRFCZIPSA-N 1 0 319.445 2.609 50 30 DFEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccc(C)cc1C)[C@@H](C)CC ZINC000036098941 518302538 /nfs/dbraw/zinc/30/25/38/518302538.db2.gz VWTHCGWRMRWKSY-HKUYNNGSSA-N 1 0 303.446 2.915 50 30 DFEARO C#CCOC[C@@H](O)C[N@H+](Cc1cc(C)ccc1C)[C@@H](C)CC ZINC000036103906 518303484 /nfs/dbraw/zinc/30/34/84/518303484.db2.gz PLDYFGMLDNSNLT-HKUYNNGSSA-N 1 0 303.446 2.915 50 30 DFEARO C#CCOC[C@H](O)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000036096865 518312251 /nfs/dbraw/zinc/31/22/51/518312251.db2.gz QGIWJDZFDZNMFI-HXUWFJFHSA-N 1 0 309.409 2.700 50 30 DFEARO C=CCN(Cc1cccnc1)c1cc(C2CC[NH2+]CC2)ncn1 ZINC000067867290 518787154 /nfs/dbraw/zinc/78/71/54/518787154.db2.gz SUXYPNRYTBZKRI-UHFFFAOYSA-N 1 0 309.417 2.531 50 30 DFEARO C=CCNC(=O)[C@H](C)[N@@H+](C)Cc1ccc2cc(OC)ccc2c1 ZINC000027543401 518923177 /nfs/dbraw/zinc/92/31/77/518923177.db2.gz XHHGQEGAVSIRLZ-AWEZNQCLSA-N 1 0 312.413 2.971 50 30 DFEARO C=CCOC[C@@H](O)C[N@H+](Cc1cccc(OC)c1)CC(C)C ZINC000036100110 518988735 /nfs/dbraw/zinc/98/87/35/518988735.db2.gz XWNWIKDTLJCQEH-KRWDZBQOSA-N 1 0 307.434 2.717 50 30 DFEARO COc1ccc(C(=O)C[n+]2ccc(-c3ccccc3)nc2)cc1 ZINC000003121749 523594445 /nfs/dbraw/zinc/59/44/45/523594445.db2.gz HNFCAQYXQRNBGM-UHFFFAOYSA-N 1 0 305.357 2.928 50 30 DFEARO Cc1c2c3ccccc3nc-2c2c(n1N)CC(C)(C)C/C2=[NH+]\N ZINC000005956600 398353344 /nfs/dbraw/zinc/35/33/44/398353344.db2.gz SLEOZRWCPAUYMB-LPYMAVHISA-N 1 0 307.401 2.799 50 30 DFEARO Cc1c(C[NH2+][C@@H](C)C[C@@H](O)c2ccc(F)cc2)cc(C#N)n1C ZINC000095448895 185368420 /nfs/dbraw/zinc/36/84/20/185368420.db2.gz JTNXHTWHGABWDX-KPZWWZAWSA-N 1 0 315.392 2.946 50 30 DFEARO Cn1cc(C[N@@H+]2CCCN(c3ccc(F)cc3)CC2)cc1C#N ZINC000072158288 191061189 /nfs/dbraw/zinc/06/11/89/191061189.db2.gz CNXVGBJYCSJLQE-UHFFFAOYSA-N 1 0 312.392 2.748 50 30 DFEARO C[C@@H]1C[NH+](CCCCNc2nccc(C#N)c2Cl)C[C@@H](C)O1 ZINC000225652749 186287207 /nfs/dbraw/zinc/28/72/07/186287207.db2.gz BVXMCMSARVZRHG-CHWSQXEVSA-N 1 0 322.840 2.908 50 30 DFEARO CC[NH+]=C(NCc1ccon1)NC[C@@H](C)c1ccc(F)c(F)c1 ZINC000097227628 398664943 /nfs/dbraw/zinc/66/49/43/398664943.db2.gz UNDPETPRLOAUTJ-LLVKDONJSA-N 1 0 322.359 2.812 50 30 DFEARO N#Cc1cccc(C[C@@H]2CC[C@H](C[NH+]3CCSCC3)O2)c1 ZINC000072425987 191159232 /nfs/dbraw/zinc/15/92/32/191159232.db2.gz YDVGPXACAKYXGZ-DLBZAZTESA-N 1 0 302.443 2.697 50 30 DFEARO C=CC[N@H+](Cc1ccc(Cl)s1)C[C@@H](O)Cn1cccn1 ZINC000051232509 425882900 /nfs/dbraw/zinc/88/29/00/425882900.db2.gz WEWFCXLWDVRBQA-GFCCVEGCSA-N 1 0 311.838 2.647 50 30 DFEARO CC(=O)N1CCC([C@@H]2CC[N@H+](Cc3ccccc3C#N)C2)CC1 ZINC000169781491 399001878 /nfs/dbraw/zinc/00/18/78/399001878.db2.gz OUDJECJRPDAZQZ-LJQANCHMSA-N 1 0 311.429 2.639 50 30 DFEARO CC(C)COc1ncc(CNC(=[NH2+])N(C)C2CC2)cc1Cl ZINC000170594106 399007185 /nfs/dbraw/zinc/00/71/85/399007185.db2.gz UBIDRLJSHGGIEE-UHFFFAOYSA-N 1 0 310.829 2.679 50 30 DFEARO C[C@@H]1C[N@H+](Cc2cccc(C#N)c2)CC[C@@]1(O)C1CCOCC1 ZINC000091503882 193065919 /nfs/dbraw/zinc/06/59/19/193065919.db2.gz SELSCJUZONJNQP-BEFAXECRSA-N 1 0 314.429 2.558 50 30 DFEARO Cc1ccc(C2[C@@H](C)N(O)[C@@](C)(C(=O)c3ccccc3)[N+]2=O)cc1 ZINC000007813307 181499728 /nfs/dbraw/zinc/49/97/28/181499728.db2.gz PSJLXYQWUHYODV-AUUYWEPGSA-N 1 0 324.380 2.987 50 30 DFEARO N#Cc1ccc(C(=O)NCC2CC[NH+](C3CCCC3)CC2)cc1 ZINC000023127969 182349457 /nfs/dbraw/zinc/34/94/57/182349457.db2.gz MGDIOILOIBAQAU-UHFFFAOYSA-N 1 0 311.429 2.943 50 30 DFEARO N#Cc1ccc(C[N@H+]2CCCN(C(=O)C[C@H]3C=CCC3)CC2)cc1 ZINC000023451082 182361607 /nfs/dbraw/zinc/36/16/07/182361607.db2.gz AZZSLVVQJJMEFN-KRWDZBQOSA-N 1 0 323.440 2.949 50 30 DFEARO N#Cc1cccc(C(=O)NC2CC[NH+](CC3CCCC3)CC2)c1 ZINC000058195795 184086524 /nfs/dbraw/zinc/08/65/24/184086524.db2.gz ZWWHHQQOXLZPAT-UHFFFAOYSA-N 1 0 311.429 2.943 50 30 DFEARO N#Cc1ccc(NC[C@@H]2CC[N@H+](CCOc3ccccc3)C2)nc1 ZINC000065512164 184357297 /nfs/dbraw/zinc/35/72/97/184357297.db2.gz SEZFYHSDZHECGO-KRWDZBQOSA-N 1 0 322.412 2.766 50 30 DFEARO N#Cc1cccc(C[NH2+]Cc2cccc(N3CCOCC3)c2)c1 ZINC000339422372 257237251 /nfs/dbraw/zinc/23/72/51/257237251.db2.gz KRBWIVBLHMNQHJ-UHFFFAOYSA-N 1 0 307.397 2.685 50 30 DFEARO C=C[C@](C)(CC)C(=O)NC[C@@H]1CC[N@H+](C)[C@H]1c1cccnc1 ZINC000408520930 257255479 /nfs/dbraw/zinc/25/54/79/257255479.db2.gz BUKDEHNGONIMIC-XYJFISCASA-N 1 0 301.434 2.793 50 30 DFEARO CCc1noc(C)c1C[N@@H+]1CC[C@@H](n2ccc(NC(C)=O)n2)C1 ZINC000328615370 257264693 /nfs/dbraw/zinc/26/46/93/257264693.db2.gz AVACULOSEYJNDV-CYBMUJFWSA-N 1 0 317.393 2.797 50 30 DFEARO Cc1cc(C[NH3+])cc(NC(=O)CNC(=O)NC2CCCCC2)c1 ZINC000328599261 257264961 /nfs/dbraw/zinc/26/49/61/257264961.db2.gz RBPHZLJGCGEUHN-UHFFFAOYSA-N 1 0 318.421 2.878 50 30 DFEARO C[N@@H+]1CC[C@H](NC(=O)CCc2cnccn2)[C@H]1c1ccccc1 ZINC000328588881 257265665 /nfs/dbraw/zinc/26/56/65/257265665.db2.gz RQKKWGSBGJXTBL-FUHWJXTLSA-N 1 0 310.401 2.811 50 30 DFEARO N#Cc1cccc(C[NH2+]Cc2ccc(CN3CCOCC3)cc2)c1 ZINC000053131529 425886942 /nfs/dbraw/zinc/88/69/42/425886942.db2.gz OGQZQMRXDSJQEK-UHFFFAOYSA-N 1 0 321.424 2.680 50 30 DFEARO C=CCN(Cc1ccccc1OC)C(=O)[C@@H](C)[NH+]1CCCC1 ZINC000055413368 425893397 /nfs/dbraw/zinc/89/33/97/425893397.db2.gz PODBUSGDAQYGHZ-OAHLLOKOSA-N 1 0 302.418 2.694 50 30 DFEARO C[C@H](C#N)CN(C)C(=O)NC[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000069347958 425935399 /nfs/dbraw/zinc/93/53/99/425935399.db2.gz LUBCBXJALONHRA-KGLIPLIRSA-N 1 0 320.462 2.686 50 30 DFEARO CC[N@@H+](CC#CCC1(O)c2ccccc2-c2ccccc21)CCO ZINC000002287259 425591761 /nfs/dbraw/zinc/59/17/61/425591761.db2.gz HYBMZZFBUHWONT-UHFFFAOYSA-N 1 0 321.420 2.611 50 30 DFEARO CC(C)[NH+](CCNC(=O)[C@H](C)Oc1ccc(C#N)cc1)C(C)C ZINC000008128651 425660358 /nfs/dbraw/zinc/66/03/58/425660358.db2.gz XVZUKNPLUSCBGU-HNNXBMFYSA-N 1 0 317.433 2.561 50 30 DFEARO Cc1ccc(C(=[NH2+])NOC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000005069033 425623396 /nfs/dbraw/zinc/62/33/96/425623396.db2.gz QDWGDMKNDADRSF-UHFFFAOYSA-N 1 0 313.313 2.689 50 30 DFEARO COc1ccc2c(c1OC)C1=CC(=O)CC[C@@]13CC[N@@H+](C)[C@@H]3C2 ZINC000019864836 425790367 /nfs/dbraw/zinc/79/03/67/425790367.db2.gz NTBUZVDJIPAXSX-VQIMIIECSA-N 1 0 313.397 2.697 50 30 DFEARO N#Cc1cccc(C(=O)N[C@@H]2CCC[N@H+](Cc3ccccc3)C2)c1 ZINC000032912083 425840519 /nfs/dbraw/zinc/84/05/19/425840519.db2.gz UAQLQHOFQQORMH-LJQANCHMSA-N 1 0 319.408 2.953 50 30 DFEARO N#Cc1cccc(C[NH+](C[C@H]2CCCO2)C[C@H]2CCCO2)c1 ZINC000047774871 425871799 /nfs/dbraw/zinc/87/17/99/425871799.db2.gz CZYWILRSUADAOU-QZTJIDSGSA-N 1 0 300.402 2.718 50 30 DFEARO C[C@@H]1CN(C(C)(C)C[NH2+]Cc2cccc(C#N)c2)C[C@@H](C)O1 ZINC000048355082 425874875 /nfs/dbraw/zinc/87/48/75/425874875.db2.gz YLGHHAPXBNNILQ-HUUCEWRRSA-N 1 0 301.434 2.536 50 30 DFEARO N#Cc1ccc(C[NH2+]C2CCN(CCc3ccncc3)CC2)cc1 ZINC000071792598 425987982 /nfs/dbraw/zinc/98/79/82/425987982.db2.gz UYGNSGUPLNVLOH-UHFFFAOYSA-N 1 0 320.440 2.750 50 30 DFEARO CCOCCCNC(NCc1csc(C)n1)=[NH+][C@@H](C)CC ZINC000071804076 425989750 /nfs/dbraw/zinc/98/97/50/425989750.db2.gz APSGCZCFGKWBFB-LBPRGKRZSA-N 1 0 312.483 2.712 50 30 DFEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@@H](C)CC[C@@H]2CCCO2)CC1 ZINC000071879849 425999007 /nfs/dbraw/zinc/99/90/07/425999007.db2.gz BALMTMATRDLJJP-RDJZCZTQSA-N 1 0 323.481 2.674 50 30 DFEARO Cn1cc([C@@H]2CCC[N@@H+]2CCCOc2ccc(C#N)cc2)cn1 ZINC000069740432 425955690 /nfs/dbraw/zinc/95/56/90/425955690.db2.gz PVXUFLQMGSFZIH-SFHVURJKSA-N 1 0 310.401 2.898 50 30 DFEARO Cc1ccccc1C(=O)NCC#CC[N@@H+](C)Cc1ccccc1 ZINC000075165116 426065981 /nfs/dbraw/zinc/06/59/81/426065981.db2.gz WGWSPCDBLIHICS-UHFFFAOYSA-N 1 0 306.409 2.860 50 30 DFEARO C[C@H](NC(=[NH2+])NCCCOCC(F)(F)F)c1ccccc1 ZINC000072272466 426012106 /nfs/dbraw/zinc/01/21/06/426012106.db2.gz VRRIZBMWNZHAIR-NSHDSACASA-N 1 0 303.328 2.621 50 30 DFEARO C[NH+](C)CCCOC1CCN(c2c(F)cc(C#N)cc2F)CC1 ZINC000096452690 426429167 /nfs/dbraw/zinc/42/91/67/426429167.db2.gz BMPMNEQYQVTSEL-UHFFFAOYSA-N 1 0 323.387 2.774 50 30 DFEARO Cn1cc(C2CC[NH+](Cc3cn4ccccc4c3C#N)CC2)cn1 ZINC000097200452 426458031 /nfs/dbraw/zinc/45/80/31/426458031.db2.gz URYZMJTZTOWLQD-UHFFFAOYSA-N 1 0 319.412 2.924 50 30 DFEARO N#Cc1ccc(NCc2ccccc2C[N@H+]2CCC[C@@H]2CO)nc1 ZINC000097237790 426461529 /nfs/dbraw/zinc/46/15/29/426461529.db2.gz ZNUADVIIJHQVDY-GOSISDBHSA-N 1 0 322.412 2.522 50 30 DFEARO C(=N/CCN1CC[NH2+]CC1)\c1ccc(-c2cccs2)s1 ZINC000101273971 426483797 /nfs/dbraw/zinc/48/37/97/426483797.db2.gz VLKQSITVYHDORV-SFQUDFHCSA-N 1 0 305.472 2.801 50 30 DFEARO C=C(C)[C@H]1OCC[C@H]1C(=O)NCC(C)(C)[N@@H+]1CCC[C@H](CC)C1 ZINC000225626247 426608829 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N#Cc1c2c(c(-c3ccco3)nc1N1CC[NH2+]CC1)CCCC2 ZINC000004785376 274918644 /nfs/dbraw/zinc/91/86/44/274918644.db2.gz NWGIJBRDVFIBHQ-UHFFFAOYSA-N 1 0 308.385 2.502 50 30 DFEARO CC[C@H](CC#N)NCc1c(Cl)cccc1N1CC[NH+](C)CC1 ZINC000583651009 430415786 /nfs/dbraw/zinc/41/57/86/430415786.db2.gz FDRGFQPRXRJJLW-CQSZACIVSA-N 1 0 320.868 2.874 50 30 DFEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@H](CC)CO)[C@H]3C[C@@H]12 ZINC000004084903 277812995 /nfs/dbraw/zinc/81/29/95/277812995.db2.gz MYEOACLALNDWBH-FEFVAOQBSA-N 1 0 321.461 2.661 50 30 DFEARO CC(C)(C)C(=O)ONC(=[NH2+])Cc1ccc(-c2csnn2)cc1 ZINC000015924209 518592490 /nfs/dbraw/zinc/59/24/90/518592490.db2.gz NNFBJQLJHAULDV-UHFFFAOYSA-N 1 0 318.402 2.609 50 30 DFEARO C=CCN1CCC[C@H]([N@@H+](C)CCc2ccc(OC)c(OC)c2)C1 ZINC000072132181 518860128 /nfs/dbraw/zinc/86/01/28/518860128.db2.gz WVONRFCSEJQSBC-KRWDZBQOSA-N 1 0 318.461 2.829 50 30 DFEARO C=CCOC[C@H](O)C[N@H+](Cc1cccc(OC)c1)CC(C)C ZINC000036100112 518993275 /nfs/dbraw/zinc/99/32/75/518993275.db2.gz 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N#Cc1c(N)nc2c(c1-c1ccc(Cl)s1)C[C@@H]([NH3+])CC2 ZINC000071760298 283077770 /nfs/dbraw/zinc/07/77/70/283077770.db2.gz YNVKJHRQXKCVNQ-ZETCQYMHSA-N 1 0 304.806 2.733 50 30 DFEARO CCN(CC)C(=[NH2+])NCc1ccnc(N2CCCCCC2)c1 ZINC000170653851 399014213 /nfs/dbraw/zinc/01/42/13/399014213.db2.gz SJAJXMDXAFJVLD-UHFFFAOYSA-N 1 0 303.454 2.619 50 30 DFEARO CO[C@@H]1CCC[C@@H]1[C@H]1COCCN1Cc1ccccc1C#N ZINC000284655966 218118417 /nfs/dbraw/zinc/11/84/17/218118417.db2.gz NNNZOSUZYLFAJV-KZNAEPCWSA-N 1 0 300.402 2.574 50 30 DFEARO CO[C@@H]1CCC[C@H]1[C@@H]1COCCN1Cc1ccccc1C#N ZINC000284655970 218118628 /nfs/dbraw/zinc/11/86/28/218118628.db2.gz NNNZOSUZYLFAJV-OKZBNKHCSA-N 1 0 300.402 2.574 50 30 DFEARO Cn1ccnc1[C@@H]([NH2+]Cc1cccc(C#N)c1)C1CCOCC1 ZINC000284876884 218218012 /nfs/dbraw/zinc/21/80/12/218218012.db2.gz YZYSKYZEPYHWNR-KRWDZBQOSA-N 1 0 310.401 2.549 50 30 DFEARO N#CCCN(CCC#N)C(=O)[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000058391526 184110984 /nfs/dbraw/zinc/11/09/84/184110984.db2.gz KGGJTXDTRUDUMP-SFHVURJKSA-N 1 0 324.428 2.555 50 30 DFEARO C=CCNC(=O)Nc1ccc(CC[NH+]2CCSCC2)cc1 ZINC000061792687 184187575 /nfs/dbraw/zinc/18/75/75/184187575.db2.gz ADWNEIWIUJOEAT-UHFFFAOYSA-N 1 0 305.447 2.585 50 30 DFEARO CC(=O)OC(C)(C)C#CC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000061997019 184200552 /nfs/dbraw/zinc/20/05/52/184200552.db2.gz GNWAMRKWTSNQHE-QGZVFWFLSA-N 1 0 300.402 2.954 50 30 DFEARO C=CC[N@@H+](CCC(=O)Nc1ccc(C(N)=O)cc1)C1CCCC1 ZINC000065509114 184357552 /nfs/dbraw/zinc/35/75/52/184357552.db2.gz RGLOJRJPZOYEHU-UHFFFAOYSA-N 1 0 315.417 2.545 50 30 DFEARO N#Cc1ccc(NC[C@H]2CC[N@H+](CCc3cccs3)C2)nc1 ZINC000065516892 184358717 /nfs/dbraw/zinc/35/87/17/184358717.db2.gz FOJKNQRZGGCJLB-OAHLLOKOSA-N 1 0 312.442 2.991 50 30 DFEARO C=CCn1cc(C[NH2+]Cc2ccc3c(c2)OCCCO3)c(C)n1 ZINC000055053857 542452984 /nfs/dbraw/zinc/45/29/84/542452984.db2.gz ODMNGNYFTAFTKV-UHFFFAOYSA-N 1 0 313.401 2.829 50 30 DFEARO [NH3+][C@H]1CCCCC[C@H]1COS(=O)(=O)CC1CCCCC1 ZINC000095469486 257272094 /nfs/dbraw/zinc/27/20/94/257272094.db2.gz GRFCMBRQFHCRLF-GJZGRUSLSA-N 1 0 303.468 2.821 50 30 DFEARO CC(C)[N@@H+](CC#CC(O)(c1ccccc1)c1ccccc1)CCO ZINC000002481751 257262869 /nfs/dbraw/zinc/26/28/69/257262869.db2.gz SYIUQRCFDDPMCK-UHFFFAOYSA-N 1 0 323.436 2.629 50 30 DFEARO C=CCn1cc(CN(C)Cc2ccc3c(c2)C[N@@H+](C)C3)c(C)n1 ZINC000215811388 542873655 /nfs/dbraw/zinc/87/36/55/542873655.db2.gz GHAZLMXUUZREBE-UHFFFAOYSA-N 1 0 310.445 2.955 50 30 DFEARO Cc1ccc(C2[N+](=O)[C@@]3(CCCCC3=O)N(O)C2(C)C)cc1 ZINC000001746522 292090475 /nfs/dbraw/zinc/09/04/75/292090475.db2.gz VZOBEMZKLQZTSU-KRWDZBQOSA-N 1 0 302.374 2.617 50 30 DFEARO OCCC#Cc1ccc(C[NH+]2CCC(c3cc[nH]n3)CC2)cc1 ZINC000670444694 544041070 /nfs/dbraw/zinc/04/10/70/544041070.db2.gz HIYPXKVSGFQIGF-UHFFFAOYSA-N 1 0 309.413 2.523 50 30 DFEARO C=CCSCC(=O)NC[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000062229941 425899733 /nfs/dbraw/zinc/89/97/33/425899733.db2.gz RFFNCFQCTIUIIY-KRWDZBQOSA-N 1 0 318.486 2.934 50 30 DFEARO N#Cc1ccc(N2CCC([NH2+]Cc3ccccc3F)CC2)nc1 ZINC000067011025 425908115 /nfs/dbraw/zinc/90/81/15/425908115.db2.gz ZQPHORVTVCKODK-UHFFFAOYSA-N 1 0 310.376 2.851 50 30 DFEARO COc1ccc(C(=[NH2+])NOC(=O)Oc2ccccc2)cc1OC ZINC000004184141 425617313 /nfs/dbraw/zinc/61/73/13/425617313.db2.gz IWLNRLFOKJOQST-UHFFFAOYSA-N 1 0 316.313 2.540 50 30 DFEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2ccc(C)c(C)c2)cc1 ZINC000004318737 425618558 /nfs/dbraw/zinc/61/85/58/425618558.db2.gz FSOMJDDKIOHOML-UHFFFAOYSA-N 1 0 312.369 2.854 50 30 DFEARO C=CCOc1ccccc1[C@@H]1NC(=[NH2+])Nc2nc3ccccc3n21 ZINC000007127376 425636482 /nfs/dbraw/zinc/63/64/82/425636482.db2.gz YMKFCLSWIMJRHX-MRXNPFEDSA-N 1 0 319.368 2.697 50 30 DFEARO CC(C)C[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12 ZINC000012659800 425734499 /nfs/dbraw/zinc/73/44/99/425734499.db2.gz WETIJPHEISNOPS-NJUPKOGBSA-N 1 0 321.461 2.757 50 30 DFEARO N#Cc1c(C[N@@H+]2CCC[C@@H]2Cn2cccn2)cn2ccccc12 ZINC000069740277 425955676 /nfs/dbraw/zinc/95/56/76/425955676.db2.gz QGOMRVXIPYDAEA-MRXNPFEDSA-N 1 0 305.385 2.672 50 30 DFEARO COCCNC(NCCc1cccs1)=[NH+]C1CCCCC1 ZINC000072271824 426011774 /nfs/dbraw/zinc/01/17/74/426011774.db2.gz GOQNMAVLNBGUJS-UHFFFAOYSA-N 1 0 309.479 2.805 50 30 DFEARO CCn1ncc2c1CCC[C@@H]2[NH2+]Cc1ccc(OC)c(C#N)c1 ZINC000072298386 426013864 /nfs/dbraw/zinc/01/38/64/426013864.db2.gz LLSAMOYRSYNYOO-INIZCTEOSA-N 1 0 310.401 2.950 50 30 DFEARO C=CC[NH+]1CCC(NC(=O)c2ccc(Br)cc2)CC1 ZINC000096182310 426404503 /nfs/dbraw/zinc/40/45/03/426404503.db2.gz OGVHELJVFYGXPA-UHFFFAOYSA-N 1 0 323.234 2.829 50 30 DFEARO C=C(C)CN1CCC([NH2+][C@@H](C)CC(=O)N2CCCCCC2)CC1 ZINC000095422056 426371990 /nfs/dbraw/zinc/37/19/90/426371990.db2.gz YFMJGBWYDPPDLL-KRWDZBQOSA-N 1 0 321.509 2.798 50 30 DFEARO C[C@@H](C#N)CNC(=O)Nc1ccc(CC[NH+]2CCCCC2)cc1 ZINC000095410854 426372189 /nfs/dbraw/zinc/37/21/89/426372189.db2.gz CTALFOVFSPANEB-HNNXBMFYSA-N 1 0 314.433 2.996 50 30 DFEARO COc1ccccc1[C@@H](C#N)NC(=O)[C@@H](C)[NH+]1CCCCCC1 ZINC000096427203 426421650 /nfs/dbraw/zinc/42/16/50/426421650.db2.gz IETVSVJQLYNXKJ-GDBMZVCRSA-N 1 0 315.417 2.641 50 30 DFEARO C[N@@H+]1CCC[C@@H](CNc2nccnc2C#N)[C@@H]1c1cccs1 ZINC000096429610 426422430 /nfs/dbraw/zinc/42/24/30/426422430.db2.gz IPGBCWNIXGKCEN-SWLSCSKDSA-N 1 0 313.430 2.905 50 30 DFEARO N#C[C@@H](NC(=O)[C@@H](C1CC1)[NH+]1CCCC1)c1ccc(Cl)cc1 ZINC000097135178 426452739 /nfs/dbraw/zinc/45/27/39/426452739.db2.gz YVXFATJFMFVVSO-HZPDHXFCSA-N 1 0 317.820 2.895 50 30 DFEARO CCCCCCC[NH+](CCCCCCC)C(CO)(CO)CO ZINC000097941822 426475913 /nfs/dbraw/zinc/47/59/13/426475913.db2.gz NUXAVGDXQUTYCB-UHFFFAOYSA-N 1 0 317.514 2.945 50 30 DFEARO CCCCCCC[NH2+]Cc1cccn1CCN1CCOCC1 ZINC000098045238 426476920 /nfs/dbraw/zinc/47/69/20/426476920.db2.gz FPDGRWYBAUOSER-UHFFFAOYSA-N 1 0 307.482 2.880 50 30 DFEARO COCC1CC[NH+](Cc2ccc(C#CC(C)(C)O)cc2)CC1 ZINC000215087224 426548925 /nfs/dbraw/zinc/54/89/25/426548925.db2.gz OYIOOYYBDJZTFQ-UHFFFAOYSA-N 1 0 301.430 2.667 50 30 DFEARO COc1ccc(C2(CNC(=[NH2+])N(C)C)CCCCC2)cc1OC ZINC000178577170 426658208 /nfs/dbraw/zinc/65/82/08/426658208.db2.gz YPVQQSPKNXRYML-UHFFFAOYSA-N 1 0 319.449 2.782 50 30 DFEARO C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1CC[N@@H+](C)[C@H]1c1ccccc1 ZINC000241644535 426717609 /nfs/dbraw/zinc/71/76/09/426717609.db2.gz PRNWPQPDKWEYGS-ZJPYXAASSA-N 1 0 314.429 2.529 50 30 DFEARO C[C@@H]1C[N@@H+](C2CCOCC2)CCN1c1c(F)cc(C#N)cc1F ZINC000253429447 427211020 /nfs/dbraw/zinc/21/10/20/427211020.db2.gz HEGLWYYDVRDJOO-GFCCVEGCSA-N 1 0 321.371 2.526 50 30 DFEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1Cc1cccc(-n2cccn2)c1 ZINC000299778690 427769034 /nfs/dbraw/zinc/76/90/34/427769034.db2.gz SIUFRPRYWGJYKZ-KRWDZBQOSA-N 1 0 324.428 2.529 50 30 DFEARO C=CCC[C@@H](C[NH+]1CCCC1)Oc1ccc(N2CCCC2)nn1 ZINC000067674187 518711265 /nfs/dbraw/zinc/71/12/65/518711265.db2.gz KLEPNKPEVZSMBO-INIZCTEOSA-N 1 0 316.449 2.886 50 30 DFEARO C=CCOc1ccc(C[NH2+]C[C@H]2CCCN2CC)cc1OC ZINC000022936356 519034805 /nfs/dbraw/zinc/03/48/05/519034805.db2.gz ZEURBSPWAZNIKX-MRXNPFEDSA-N 1 0 304.434 2.834 50 30 DFEARO C=CCc1cc(C[NH+]2CCC(N3CCCC3=O)CC2)ccc1O ZINC000071757122 519130289 /nfs/dbraw/zinc/13/02/89/519130289.db2.gz CZMBSCTYOHXSFD-UHFFFAOYSA-N 1 0 314.429 2.708 50 30 DFEARO C=CCn1cc(C[NH2+]CC[C@@H]2COc3ccccc3O2)c(C)n1 ZINC000055270027 519280491 /nfs/dbraw/zinc/28/04/91/519280491.db2.gz LZCNCIJIEUQYJO-MRXNPFEDSA-N 1 0 313.401 2.697 50 30 DFEARO N#CCCCC[NH+]1CCN(c2ccnc(-c3ccccc3)n2)CC1 ZINC000069950595 526444518 /nfs/dbraw/zinc/44/45/18/526444518.db2.gz LQOKJPGFOAFTJG-UHFFFAOYSA-N 1 0 321.428 2.959 50 30 DFEARO CC1(C)C(c2ccc(F)cc2)[N+](=O)[C@@]2(CCCC/C2=N\O)N1O ZINC000005046856 398350366 /nfs/dbraw/zinc/35/03/66/398350366.db2.gz ZDHSGSNIFGCHCZ-HZGBGQKMSA-N 1 0 321.352 2.709 50 30 DFEARO CC[C@H]1CN(C(=O)C2CC2)CC[C@@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000089949010 185271051 /nfs/dbraw/zinc/27/10/51/185271051.db2.gz KBOIDTRNFPELAF-WMZOPIPTSA-N 1 0 311.429 2.685 50 30 DFEARO C=C(C)CN(C)C(=O)NC1CC[NH+]([C@@H](C)c2ccncc2)CC1 ZINC000181592496 199324091 /nfs/dbraw/zinc/32/40/91/199324091.db2.gz MPKJHDUWFONEQS-HNNXBMFYSA-N 1 0 316.449 2.825 50 30 DFEARO CN(Cc1ccc(C#N)o1)C[C@@H]1CC[N@H+](C)[C@H]1c1cccnc1 ZINC000328636117 529984019 /nfs/dbraw/zinc/98/40/19/529984019.db2.gz NWIQZPMIRDSLQM-YJBOKZPZSA-N 1 0 310.401 2.671 50 30 DFEARO C=C(Br)CNC(=O)c1ccc(C[NH+]2CCCC2)cc1 ZINC000069844399 398587172 /nfs/dbraw/zinc/58/71/72/398587172.db2.gz JIJKCMOKPUYFGN-UHFFFAOYSA-N 1 0 323.234 2.921 50 30 DFEARO C[C@H]1CCCC[C@@H]1[NH2+]CC(=O)N(C)Cc1cc(C#N)ccc1F ZINC000097096392 398663773 /nfs/dbraw/zinc/66/37/73/398663773.db2.gz OVCPNVNXXJFBIZ-GUYCJALGSA-N 1 0 317.408 2.824 50 30 DFEARO C=CCC[C@H](C[NH+](C)C)Oc1ccc(C(=O)N2CCCC2)o1 ZINC000072420515 191157134 /nfs/dbraw/zinc/15/71/34/191157134.db2.gz UKDNDZDEJNFVIN-CQSZACIVSA-N 1 0 306.406 2.791 50 30 DFEARO C=CCC[C@H](C[NH+]1CCSCC1)Oc1cc(CC)ncn1 ZINC000072431073 191163420 /nfs/dbraw/zinc/16/34/20/191163420.db2.gz OYGMUSBNHQHRKL-OAHLLOKOSA-N 1 0 307.463 2.801 50 30 DFEARO C=CCc1ccc(OC[C@H](O)C[NH+]2CCCCC2)c(OC)c1 ZINC000000507910 180809503 /nfs/dbraw/zinc/80/95/03/180809503.db2.gz KDRLPZPFWRSDOX-MRXNPFEDSA-N 1 0 305.418 2.649 50 30 DFEARO CC1(C)C/C(=N/O)[C@@H]([C@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)[NH2+]1 ZINC000001309641 180854652 /nfs/dbraw/zinc/85/46/52/180854652.db2.gz RPUNRBFUGUBOBN-ALRNZDJHSA-N 1 0 321.377 2.625 50 30 DFEARO Cc1cc[n+](CC(=O)Nc2ccc(Br)cc2)cc1 ZINC000005681151 181271505 /nfs/dbraw/zinc/27/15/05/181271505.db2.gz GVPWABMOLMRLGZ-UHFFFAOYSA-O 1 0 306.183 2.684 50 30 DFEARO C=C1C[C@@H]2[C@H](C[C@H]1OC(=O)NC(=O)C[NH+]1CCCCC1)C2(C)C ZINC000075284401 398795221 /nfs/dbraw/zinc/79/52/21/398795221.db2.gz HDJPSKKYTOTTMY-QLFBSQMISA-N 1 0 320.433 2.716 50 30 DFEARO CN(C)c1cc[n+](CC(=O)c2ccc(OC(F)F)cc2)cc1 ZINC000005867394 181291553 /nfs/dbraw/zinc/29/15/53/181291553.db2.gz KEYVRZOIVLCGOZ-UHFFFAOYSA-N 1 0 307.320 2.524 50 30 DFEARO CC(C)[NH+](CCNC(=O)[C@@H](C)Oc1ccc(C#N)cc1)C(C)C ZINC000008128649 181528399 /nfs/dbraw/zinc/52/83/99/181528399.db2.gz XVZUKNPLUSCBGU-OAHLLOKOSA-N 1 0 317.433 2.561 50 30 DFEARO CO[C@@H]1CCC[C@H]1[C@@H]1COCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000284524527 218063724 /nfs/dbraw/zinc/06/37/24/218063724.db2.gz FCDSCARZXYCHDS-OKZBNKHCSA-N 1 0 300.402 2.574 50 30 DFEARO N#Cc1ccc(C[NH+]2CCC(C(=O)NCc3ccco3)CC2)cc1 ZINC000058283063 184099810 /nfs/dbraw/zinc/09/98/10/184099810.db2.gz KYKQRJQPFGLEKA-UHFFFAOYSA-N 1 0 323.396 2.680 50 30 DFEARO CC(C)[N@@H+]1CCC[C@H](CNC(=O)Nc2cccc(C#N)c2)C1 ZINC000063784468 184288715 /nfs/dbraw/zinc/28/87/15/184288715.db2.gz OBUCNUSTKPFUIJ-OAHLLOKOSA-N 1 0 300.406 2.800 50 30 DFEARO COCCCCNC(=[NH2+])Nc1ccc(OC(F)(F)F)cc1 ZINC000170913806 256590184 /nfs/dbraw/zinc/59/01/84/256590184.db2.gz JUYFVKXRTVLJCS-UHFFFAOYSA-N 1 0 305.300 2.738 50 30 DFEARO CN(C[C@@H]1CC[N@H+](C)[C@H]1c1cccnc1)C(=O)NC1CC=CC1 ZINC000328616094 257263954 /nfs/dbraw/zinc/26/39/54/257263954.db2.gz BJCNUJXPXIWEAI-RDJZCZTQSA-N 1 0 314.433 2.639 50 30 DFEARO CCc1noc(C)c1C[N@@H+]1CC[C@H](n2ccc(NC(C)=O)n2)C1 ZINC000328615371 257264688 /nfs/dbraw/zinc/26/46/88/257264688.db2.gz AVACULOSEYJNDV-ZDUSSCGKSA-N 1 0 317.393 2.797 50 30 DFEARO C[C@@H](O)CNC(=O)[C@@]12CCC[C@@H]1C[N@H+](Cc1ccccc1)C2 ZINC000328603449 257265254 /nfs/dbraw/zinc/26/52/54/257265254.db2.gz GAROLWUUAJIYMH-QGPMSJSTSA-N 1 0 302.418 2.626 50 30 DFEARO N#Cc1ccc(C[NH2+][C@@H]2CCN(c3ncccc3Cl)C2)cc1 ZINC000151212822 196649529 /nfs/dbraw/zinc/64/95/29/196649529.db2.gz OTRKHXHBZDDXJE-OAHLLOKOSA-N 1 0 312.804 2.975 50 30 DFEARO CCOC(=O)c1sc2nccc(N(C)C)c2c1/[NH+]=C/N(C)C ZINC000004013558 425615952 /nfs/dbraw/zinc/61/59/52/425615952.db2.gz FVGBVZPZELYCND-RQZCQDPDSA-N 1 0 320.418 2.760 50 30 DFEARO C[NH+]1CCN(c2ccccc2NC(=O)c2ccc(C#N)cc2)CC1 ZINC000007105745 425636233 /nfs/dbraw/zinc/63/62/33/425636233.db2.gz ODBGDCHYBYCWET-UHFFFAOYSA-N 1 0 320.396 2.562 50 30 DFEARO COc1ccccc1[C@H](CNc1oc(C)nc1C#N)[NH+](C)C ZINC000027562210 425817407 /nfs/dbraw/zinc/81/74/07/425817407.db2.gz BNOQCIBBYMYQSV-AWEZNQCLSA-N 1 0 300.362 2.578 50 30 DFEARO Cc1noc(C)c1CN1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000028154619 425820814 /nfs/dbraw/zinc/82/08/14/425820814.db2.gz KJUIICKIPNSEGP-UHFFFAOYSA-N 1 0 324.428 2.871 50 30 DFEARO N#Cc1ccc(N2CC[NH+](C3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000032779326 425839580 /nfs/dbraw/zinc/83/95/80/425839580.db2.gz BLCUAXMEZPVZME-UHFFFAOYSA-N 1 0 300.362 2.531 50 30 DFEARO CC1CC[NH+](CC/C(=N\O)c2ccc3c(c2)OCCO3)CC1 ZINC000041195293 425851968 /nfs/dbraw/zinc/85/19/68/425851968.db2.gz JICLOGTWXUOXMB-OBGWFSINSA-N 1 0 304.390 2.758 50 30 DFEARO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)Nc1cccnc1 ZINC000047564800 425870380 /nfs/dbraw/zinc/87/03/80/425870380.db2.gz APRRMYXACOHSCT-UHFFFAOYSA-N 1 0 323.400 2.549 50 30 DFEARO C#CC[NH+]1CCC(C(=O)N2CC[C@@H](c3ccccc3C)C2)CC1 ZINC000069530558 425945171 /nfs/dbraw/zinc/94/51/71/425945171.db2.gz RIFPHPHKMSLIJY-GOSISDBHSA-N 1 0 310.441 2.656 50 30 DFEARO COc1ccc(OC)c(NC(=[NH2+])NCCc2ccccc2F)c1 ZINC000069528682 425945713 /nfs/dbraw/zinc/94/57/13/425945713.db2.gz PTCGMXHKZBVRGE-UHFFFAOYSA-N 1 0 317.364 2.812 50 30 DFEARO C=CCC[C@@H](C[NH+]1CCSCC1)Oc1cccc(C#N)n1 ZINC000072438174 426015501 /nfs/dbraw/zinc/01/55/01/426015501.db2.gz NQRRWIIZZROPRJ-HNNXBMFYSA-N 1 0 303.431 2.716 50 30 DFEARO CCn1cc(C[NH+]2CCC(CCn3cccn3)CC2)cc1C#N ZINC000077485293 426135525 /nfs/dbraw/zinc/13/55/25/426135525.db2.gz MERWFWSBLLXLPJ-UHFFFAOYSA-N 1 0 311.433 2.878 50 30 DFEARO N#Cc1cccc(C[NH2+]C2CCN(CCc3ccncc3)CC2)c1 ZINC000078394242 426168505 /nfs/dbraw/zinc/16/85/05/426168505.db2.gz WLKZTIVRBYIXLV-UHFFFAOYSA-N 1 0 320.440 2.750 50 30 DFEARO CC[C@@H]1CC[C@@H](C)[N@@H+]1CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000095459147 426374087 /nfs/dbraw/zinc/37/40/87/426374087.db2.gz ZXBRRZGFCMLIDO-UKRRQHHQSA-N 1 0 306.431 2.595 50 30 DFEARO N#Cc1ccc(N2CCC([NH2+]CCOc3ccccc3)CC2)nc1 ZINC000096418712 426419396 /nfs/dbraw/zinc/41/93/96/426419396.db2.gz OVBLMKIBRJTZSI-UHFFFAOYSA-N 1 0 322.412 2.591 50 30 DFEARO CC(C)[C@](C)(C#N)NC(=O)C[NH2+][C@@H]1CCC[C@@H]1c1ccccc1 ZINC000097103536 426449475 /nfs/dbraw/zinc/44/94/75/426449475.db2.gz FURCEIDBIVWQCG-LMMKCTJWSA-N 1 0 313.445 2.967 50 30 DFEARO C[S@](=O)C[C@@H]([NH2+]Cc1ccc(F)c(C#N)c1)c1ccccc1 ZINC000097109900 426450187 /nfs/dbraw/zinc/45/01/87/426450187.db2.gz SNFIBAURTJIDHA-VGOFRKELSA-N 1 0 316.401 2.907 50 30 DFEARO OCC#Cc1ccc(CN2CCCC[C@@H]2C[NH+]2CCCC2)s1 ZINC000215416331 426552636 /nfs/dbraw/zinc/55/26/36/426552636.db2.gz WBZZKAYIOQLGRH-MRXNPFEDSA-N 1 0 318.486 2.542 50 30 DFEARO C=C(C)[C@H]1OCC[C@H]1C(=O)NCC(C)(C)[N@@H+]1CCC[C@@H](CC)C1 ZINC000225626222 426608010 /nfs/dbraw/zinc/60/80/10/426608010.db2.gz DXJAKQIMPUHFEY-BRWVUGGUSA-N 1 0 322.493 2.984 50 30 DFEARO C=CC[N@@H+]1C[C@@H](C)N(Cc2ccc(OC)c(COC)c2)C[C@H]1C ZINC000243901603 426721579 /nfs/dbraw/zinc/72/15/79/426721579.db2.gz BDGSVASJAPZLFT-HZPDHXFCSA-N 1 0 318.461 2.922 50 30 DFEARO C[N@@H+]1CCCC[C@H]1CCN1CCN(c2ccccc2C#N)CC1 ZINC000268511574 427038709 /nfs/dbraw/zinc/03/87/09/427038709.db2.gz CIMQEORLMCMLIM-SFHVURJKSA-N 1 0 312.461 2.555 50 30 DFEARO Cc1cc([NH+]=CN2CCOCC2)n2c3ccccc3nc2c1C#N ZINC000252611312 427191515 /nfs/dbraw/zinc/19/15/15/427191515.db2.gz IIVYPXDZSMMASQ-UHFFFAOYSA-N 1 0 319.368 2.660 50 30 DFEARO C[N@@H+]1C[C@@H](Nc2ccc(C#N)cc2[N+](=O)[O-])[C@@H](c2ccccc2)C1 ZINC000095997037 290279501 /nfs/dbraw/zinc/27/95/01/290279501.db2.gz MFPUIRHQZITFOL-NVXWUHKLSA-N 1 0 322.368 2.976 50 30 DFEARO C=CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1ccccc1 ZINC000036103265 518995624 /nfs/dbraw/zinc/99/56/24/518995624.db2.gz VXUNGPIAFWRLJX-QGZVFWFLSA-N 1 0 301.386 2.845 50 30 DFEARO N#CC1(NC(=O)C[N@H+](C2CC2)C2Cc3ccccc3C2)CCCC1 ZINC000065501339 526434533 /nfs/dbraw/zinc/43/45/33/526434533.db2.gz GEDPTDPZHWMSSV-UHFFFAOYSA-N 1 0 323.440 2.571 50 30 DFEARO N#CCN(C(=O)[C@H]1CCC[N@@H+](Cc2cccc(F)c2)C1)C1CC1 ZINC000058330822 526469259 /nfs/dbraw/zinc/46/92/59/526469259.db2.gz RGYFLFDJHHRCAY-HNNXBMFYSA-N 1 0 315.392 2.552 50 30 DFEARO C#C[C@]1(O)CC[C@@H]2[N@@H+]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C ZINC000256447315 563928233 /nfs/dbraw/zinc/92/82/33/563928233.db2.gz NTHOJXSFNBUDMY-FYQPLNBISA-N 1 0 311.425 2.921 50 30 DFEARO N#Cc1ccnc(N2CCC([NH2+]CCOc3ccccc3)CC2)c1 ZINC000095515196 185376445 /nfs/dbraw/zinc/37/64/45/185376445.db2.gz VPBNZJZODNRACQ-UHFFFAOYSA-N 1 0 322.412 2.591 50 30 DFEARO C[C@@H]1C[N@@H+](C2CCOCC2)CCN1c1ccc(C#N)c(Cl)c1 ZINC000278667913 214312989 /nfs/dbraw/zinc/31/29/89/214312989.db2.gz CIEGHWICHOVMBH-CYBMUJFWSA-N 1 0 319.836 2.901 50 30 DFEARO O[C@@](C#CC[NH+]1CCCCC1)(c1ccccc1)C1(O)CCCC1 ZINC000003683891 398348172 /nfs/dbraw/zinc/34/81/72/398348172.db2.gz SBPVPPAJDUYBAV-FQEVSTJZSA-N 1 0 313.441 2.669 50 30 DFEARO CCN(CC)[P+](N)(c1nc2ccccc2n1C)N(CC)CC ZINC000005072603 398350640 /nfs/dbraw/zinc/35/06/40/398350640.db2.gz APSMSBZMITULCQ-UHFFFAOYSA-N 1 0 322.417 2.604 50 30 DFEARO CCN(CC)[P+](N)(c1c(C)nc2ccccn21)N(CC)CC ZINC000005072687 398350882 /nfs/dbraw/zinc/35/08/82/398350882.db2.gz CLVGZZRIJIHPCS-UHFFFAOYSA-N 1 0 322.417 2.673 50 30 DFEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000245279127 398382104 /nfs/dbraw/zinc/38/21/04/398382104.db2.gz DOBMHIFGDNBWJQ-RTBURBONSA-N 1 0 319.445 2.540 50 30 DFEARO C=CC[NH+]1CCC(NC(=O)N[C@H]2CCCC[C@@H]2SC)CC1 ZINC000095399915 185354160 /nfs/dbraw/zinc/35/41/60/185354160.db2.gz QDTQSKMZUAPDIA-GJZGRUSLSA-N 1 0 311.495 2.610 50 30 DFEARO C[C@H](NC(=O)C[n+]1cccc(Br)c1)c1ccccc1 ZINC000003301967 181002429 /nfs/dbraw/zinc/00/24/29/181002429.db2.gz HFKFPIBGRHYAPC-LBPRGKRZSA-O 1 0 320.210 2.614 50 30 DFEARO CC(=O)O[C@@H](C)CC#CC[N@@H+]1CCC[C@H](c2cccnc2)C1 ZINC000004187409 181083061 /nfs/dbraw/zinc/08/30/61/181083061.db2.gz MNPCGWBLPYYWKD-YJBOKZPZSA-N 1 0 300.402 2.606 50 30 DFEARO CC(=O)O[C@H](C)CC#CC[N@@H+]1CCC[C@H](c2cccnc2)C1 ZINC000004187413 181083511 /nfs/dbraw/zinc/08/35/11/181083511.db2.gz MNPCGWBLPYYWKD-QAPCUYQASA-N 1 0 300.402 2.606 50 30 DFEARO COc1ccccc1C[N+](=O)[C@H]1N(C)C(=S)SC1(C)C ZINC000004480512 181112891 /nfs/dbraw/zinc/11/28/91/181112891.db2.gz GMTZKZUBYZDEDL-DZZSIBQASA-N 1 0 310.444 2.693 50 30 DFEARO CCOc1ccc(-c2nc(C#N)c(NCC[NH+](C)C)o2)cc1 ZINC000004980978 181183610 /nfs/dbraw/zinc/18/36/10/181183610.db2.gz RCCLPTFNOOHDIP-UHFFFAOYSA-N 1 0 300.362 2.585 50 30 DFEARO CCCCCCN1C=C(O)C(c2nc3ccc(C)cc3[nH]2)C1=[NH2+] ZINC000005182895 181214394 /nfs/dbraw/zinc/21/43/94/181214394.db2.gz FKIXCDOCNYYXFA-UHFFFAOYSA-N 1 0 312.417 2.964 50 30 DFEARO C[NH+]=C(NCCCCc1nc(C)cs1)NCc1ccccn1 ZINC000075583260 398811109 /nfs/dbraw/zinc/81/11/09/398811109.db2.gz VFSGGZCMJXTKQU-UHFFFAOYSA-N 1 0 317.462 2.534 50 30 DFEARO COC(=O)c1ccccc1C(=O)C[n+]1ccc2ccccc2c1 ZINC000006126448 181314642 /nfs/dbraw/zinc/31/46/42/181314642.db2.gz YOIYJTDXRWZWRX-UHFFFAOYSA-N 1 0 306.341 2.797 50 30 DFEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCCC1 ZINC000004084432 291441689 /nfs/dbraw/zinc/44/16/89/291441689.db2.gz JQYDLNMBBDOHSZ-AUTURXRWSA-N 1 0 319.445 2.609 50 30 DFEARO C=CC1CC[NH+](Cc2ccccc2OCC(=O)N(C)C)CC1 ZINC000093359262 193236944 /nfs/dbraw/zinc/23/69/44/193236944.db2.gz OVNDSVFZCDGZPI-UHFFFAOYSA-N 1 0 302.418 2.552 50 30 DFEARO Cc1nnc(N[C@@H]2CC[N@H+](Cc3ccccc3)C2)c(C#N)c1C ZINC000040051203 183029723 /nfs/dbraw/zinc/02/97/23/183029723.db2.gz MYUSFSVAVBWQOG-MRXNPFEDSA-N 1 0 307.401 2.652 50 30 DFEARO COc1ccc(C[N@@H+]2CCCN(c3ccc(C#N)cn3)CC2)cc1 ZINC000040480207 183076491 /nfs/dbraw/zinc/07/64/91/183076491.db2.gz HRSFSNOBISLZIQ-UHFFFAOYSA-N 1 0 322.412 2.674 50 30 DFEARO Cc1noc(C)c1C[N@H+](C)CCC(=O)Nc1ccc(C#N)cc1 ZINC000058148080 184081038 /nfs/dbraw/zinc/08/10/38/184081038.db2.gz VXBIAGAOKZYQKM-UHFFFAOYSA-N 1 0 312.373 2.624 50 30 DFEARO Cc1ncc(C[N@@H+]2CC[C@@H](CNc3ccc(C#N)cn3)C2)s1 ZINC000065549656 184364206 /nfs/dbraw/zinc/36/42/06/184364206.db2.gz FVFRMMBOOBGLTI-AWEZNQCLSA-N 1 0 313.430 2.652 50 30 DFEARO CNC(NCc1ccc(OC(C)C)cc1C(F)(F)F)=[NH+]C ZINC000066246738 184398287 /nfs/dbraw/zinc/39/82/87/184398287.db2.gz CCRDZDRTXCHWQO-UHFFFAOYSA-N 1 0 303.328 2.787 50 30 DFEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(O)cc21 ZINC000014684844 542424821 /nfs/dbraw/zinc/42/48/21/542424821.db2.gz VJFMSYZSFUWQPZ-MBZVMHRFSA-N 1 0 310.397 2.870 50 30 biogenic,in-vitro DFEARO CN(C)C(=[NH+]Cc1cccc(NC(=O)C2CCCC2)c1)N(C)C ZINC000097001309 257272088 /nfs/dbraw/zinc/27/20/88/257272088.db2.gz QWJOVTGLCWZAQK-UHFFFAOYSA-N 1 0 316.449 2.795 50 30 DFEARO C=CCn1c(SCc2cncs2)nnc1C1CC[NH2+]CC1 ZINC000426419769 257251066 /nfs/dbraw/zinc/25/10/66/257251066.db2.gz MUWYVQRMPLZTKJ-UHFFFAOYSA-N 1 0 321.475 2.680 50 30 DFEARO N#Cc1cc2n(n1)CCC[N@H+](CCCCOc1ccccc1)C2 ZINC000670456181 544043486 /nfs/dbraw/zinc/04/34/86/544043486.db2.gz UQYZUPYWPXKUNC-UHFFFAOYSA-N 1 0 310.401 2.820 50 30 DFEARO CC(C)c1noc(C2CC[NH+](Cc3cc(C#N)n(C)c3)CC2)n1 ZINC000670457185 544043642 /nfs/dbraw/zinc/04/36/42/544043642.db2.gz QJPAEXQROKDQOQ-UHFFFAOYSA-N 1 0 313.405 2.783 50 30 DFEARO C#CC[NH+]1CCC(C(=O)N2CCC[C@H]2c2ccc(F)cc2)CC1 ZINC000057153844 425896293 /nfs/dbraw/zinc/89/62/93/425896293.db2.gz JHFDFIOYXMGLRX-SFHVURJKSA-N 1 0 314.404 2.834 50 30 DFEARO C=CC[N@@H+](C)Cc1cccc(C(=O)Nc2ncn(CCC)n2)c1 ZINC000067673928 425912202 /nfs/dbraw/zinc/91/22/02/425912202.db2.gz ZWGRSNBGWQKQPZ-UHFFFAOYSA-N 1 0 313.405 2.558 50 30 DFEARO N#Cc1ccc(N2CCC[C@H]([NH2+]Cc3cccnc3)C2)c(F)c1 ZINC000068991542 425925472 /nfs/dbraw/zinc/92/54/72/425925472.db2.gz PFPZUXPVEBMGEV-INIZCTEOSA-N 1 0 310.376 2.851 50 30 DFEARO NC(=[NH2+])NN=Cc1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000004151799 425616791 /nfs/dbraw/zinc/61/67/91/425616791.db2.gz YGTWHYDKFQWMCH-DJKKODMXSA-N 1 0 302.765 2.526 50 30 DFEARO Cc1cc(N2CCC[N@@H+](C)CC2)n2c3ccccc3nc2c1C#N ZINC000024986919 425800481 /nfs/dbraw/zinc/80/04/81/425800481.db2.gz QWUOJUGIWYTFDT-UHFFFAOYSA-N 1 0 319.412 2.810 50 30 DFEARO Cc1nnc(NC[C@H](c2ccco2)[NH+]2CCCC2)c(C#N)c1C ZINC000044711717 425857761 /nfs/dbraw/zinc/85/77/61/425857761.db2.gz PIXQXXGBRAKCKJ-OAHLLOKOSA-N 1 0 311.389 2.807 50 30 DFEARO N#Cc1cccc(C[NH+](C[C@@H]2CCCO2)C[C@@H]2CCCO2)c1 ZINC000047774869 425871948 /nfs/dbraw/zinc/87/19/48/425871948.db2.gz CZYWILRSUADAOU-ROUUACIJSA-N 1 0 300.402 2.718 50 30 DFEARO N#Cc1ccc(C[NH2+]C2CCN(Cc3ccccn3)CC2)cc1 ZINC000048716791 425877073 /nfs/dbraw/zinc/87/70/73/425877073.db2.gz NKBWYTXSFHVELM-UHFFFAOYSA-N 1 0 306.413 2.707 50 30 DFEARO O=C(C[n+]1ccccc1-c1ccccn1)c1cccc([N+](=O)[O-])c1 ZINC000048544904 425875846 /nfs/dbraw/zinc/87/58/46/425875846.db2.gz QIMIUZLFEDSOEP-UHFFFAOYSA-N 1 0 320.328 2.827 50 30 DFEARO C[C@H]1CN(c2ccccc2)CC[N@@H+]1Cc1ccc(C#CCO)cc1 ZINC000071524418 425986998 /nfs/dbraw/zinc/98/69/98/425986998.db2.gz QPLXPACXILOPGQ-SFHVURJKSA-N 1 0 320.436 2.741 50 30 DFEARO C[C@@H]([NH2+][C@@H](C)C(=O)NC1(C#N)CCCCC1)c1ccc(C#N)cc1 ZINC000127496242 426068889 /nfs/dbraw/zinc/06/88/89/426068889.db2.gz CFZWKDUWJNDAGG-CABCVRRESA-N 1 0 324.428 2.940 50 30 DFEARO COc1ccc(Oc2ccc(CCNC(=[NH2+])N(C)C)cc2)cc1 ZINC000162895351 426081552 /nfs/dbraw/zinc/08/15/52/426081552.db2.gz OLWSVFKNAWZJGR-UHFFFAOYSA-N 1 0 313.401 2.906 50 30 DFEARO N#Cc1ccc(C[NH+]2CCC(OC[C@@H]3CCCO3)CC2)cc1 ZINC000089787646 426308746 /nfs/dbraw/zinc/30/87/46/426308746.db2.gz QOLRIPMXBGGNSS-SFHVURJKSA-N 1 0 300.402 2.718 50 30 DFEARO CC[C@H]1CC[C@@H](C)[N@@H+]1CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000095459148 426373837 /nfs/dbraw/zinc/37/38/37/426373837.db2.gz ZXBRRZGFCMLIDO-HIFRSBDPSA-N 1 0 306.431 2.595 50 30 DFEARO Cn1cc(C[N@@H+]2CCC[C@@H](CCO)C2)c(-c2ccc(C#N)cc2)n1 ZINC000095995506 426386490 /nfs/dbraw/zinc/38/64/90/426386490.db2.gz OMABYVKMPGEQAZ-INIZCTEOSA-N 1 0 324.428 2.553 50 30 DFEARO CC(C)[NH+]1CCN(c2ccc(C(=O)O[C@@H](C)CC#N)cc2)CC1 ZINC000096004895 426387084 /nfs/dbraw/zinc/38/70/84/426387084.db2.gz JCXNHUTXJJNOPE-HNNXBMFYSA-N 1 0 315.417 2.676 50 30 DFEARO CCC[NH+]1CCC(N(C)C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000096403576 426414987 /nfs/dbraw/zinc/41/49/87/426414987.db2.gz NWFFAWFKRNBBJH-UHFFFAOYSA-N 1 0 300.406 2.896 50 30 DFEARO C[C@@H]1CC[C@@H](CO)C[N@@H+]1Cc1ccc(C#N)cc1Br ZINC000096496434 426436529 /nfs/dbraw/zinc/43/65/29/426436529.db2.gz IVZCBADXBDQNET-DGCLKSJQSA-N 1 0 323.234 2.914 50 30 DFEARO C[C@H](O)C[NH2+][C@@H](C)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 ZINC000097034407 426440740 /nfs/dbraw/zinc/44/07/40/426440740.db2.gz FLNJIZKAZHULBB-KBPBESRZSA-N 1 0 323.396 2.842 50 30 DFEARO CC(C)Oc1ccc(NC(=O)N2CCC[N@H+](C)CC2)cc1C#N ZINC000097052264 426444368 /nfs/dbraw/zinc/44/43/68/426444368.db2.gz OIGLIQFXJYDGSG-UHFFFAOYSA-N 1 0 316.405 2.515 50 30 DFEARO C[C@H]([NH2+]Cc1ccc(C#N)cc1Br)[C@H]1CCOC1 ZINC000097163503 426456059 /nfs/dbraw/zinc/45/60/59/426456059.db2.gz QPTNJUFPKKKXQG-GWCFXTLKSA-N 1 0 309.207 2.835 50 30 DFEARO C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CC[N@@H+](C)[C@@H]1c1ccccc1 ZINC000241644534 426717040 /nfs/dbraw/zinc/71/70/40/426717040.db2.gz PRNWPQPDKWEYGS-XMTFNYHQSA-N 1 0 314.429 2.529 50 30 DFEARO C[N@H+](CCCC(=O)Nc1ccc(C#N)cc1)Cc1ccccn1 ZINC000244874839 426729254 /nfs/dbraw/zinc/72/92/54/426729254.db2.gz XIBZEUDXZAPKMV-UHFFFAOYSA-N 1 0 308.385 2.804 50 30 DFEARO CCN1CC[NH+](C[C@H](C)CNc2c(F)cc(C#N)cc2F)CC1 ZINC000189447843 426859321 /nfs/dbraw/zinc/85/93/21/426859321.db2.gz JBCDJKYPHXNRLC-CYBMUJFWSA-N 1 0 322.403 2.522 50 30 DFEARO CCO[C@@H]1C[C@@H]([NH2+]Cc2ccc(F)c(C#N)c2)C12CCOCC2 ZINC000286086041 427422570 /nfs/dbraw/zinc/42/25/70/427422570.db2.gz KIOLJPYDTPCSAV-IAGOWNOFSA-N 1 0 318.392 2.761 50 30 DFEARO CCc1cc(C#N)ccc1NC(=O)NC[C@H]1CCC[N@H+]1CC ZINC000299777877 427769612 /nfs/dbraw/zinc/76/96/12/427769612.db2.gz FWKKIIHLCXUPFW-OAHLLOKOSA-N 1 0 300.406 2.726 50 30 DFEARO C[N@@H+]1CC[C@H]2[C@@H](CCCN2c2nc(C(F)(F)F)ccc2C#N)C1 ZINC000108119157 277182105 /nfs/dbraw/zinc/18/21/05/277182105.db2.gz MTURRKJAQBYDCQ-STQMWFEESA-N 1 0 324.350 2.893 50 30 DFEARO COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@@H]3[N@H+](C)CC2 ZINC000019884529 277395120 /nfs/dbraw/zinc/39/51/20/277395120.db2.gz WUYQEGNOQLRQAQ-AWEZNQCLSA-N 1 0 311.381 2.569 50 30 endogenous,in-man DFEARO C#CCCCCNC(=O)N1CCN([C@H](C)c2ccsc2)CC1 ZINC000097143011 335088872 /nfs/dbraw/zinc/08/88/72/335088872.db2.gz NYLIGGFIGIUFIB-OAHLLOKOSA-N 1 0 319.474 2.940 50 30 DFEARO CC(C)C[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 ZINC000012868635 278918094 /nfs/dbraw/zinc/91/80/94/278918094.db2.gz YUFQSWDIQSOHMA-GJWPJNNNSA-N 1 0 321.461 2.759 50 30 DFEARO CC(C)[C@](C)(C#N)NC(=O)C[NH2+]C1(c2cccc(Cl)c2)CC1 ZINC000097230702 337382326 /nfs/dbraw/zinc/38/23/26/337382326.db2.gz JTABGXABLMZPIM-INIZCTEOSA-N 1 0 319.836 2.973 50 30 DFEARO C#CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1ccccc1F ZINC000036096353 518307269 /nfs/dbraw/zinc/30/72/69/518307269.db2.gz BPVFNYLRYBVPAJ-QGZVFWFLSA-N 1 0 307.409 2.685 50 30 DFEARO C=CC[NH2+]Cc1cccc(Oc2nnnn2-c2ccccc2)c1 ZINC000013717660 518954817 /nfs/dbraw/zinc/95/48/17/518954817.db2.gz KKEGVAAXMLBZRE-UHFFFAOYSA-N 1 0 307.357 2.730 50 30 DFEARO C=CCc1cc(OC)ccc1OCCCC[NH+]1CCN(C)CC1 ZINC000020117965 519132110 /nfs/dbraw/zinc/13/21/10/519132110.db2.gz HGBXYVUPRLFRCB-UHFFFAOYSA-N 1 0 318.461 2.830 50 30 DFEARO C[C@H](c1cccc(C#N)c1)N1CC[NH+](C[C@H]2CCC=CO2)CC1 ZINC000252488656 398419676 /nfs/dbraw/zinc/41/96/76/398419676.db2.gz IWENFIHKXLHSLD-VQIMIIECSA-N 1 0 311.429 2.930 50 30 DFEARO CC[N@H+](Cc1ccncc1)[C@H]1CCCN(c2cccc(C#N)n2)C1 ZINC000072144710 191052087 /nfs/dbraw/zinc/05/20/87/191052087.db2.gz VRJICRHBJSCGEW-SFHVURJKSA-N 1 0 321.428 2.839 50 30 DFEARO C[C@H]1CCCC[C@H]1[NH2+]CC(=O)N(C)Cc1cc(C#N)ccc1F ZINC000097096394 398663665 /nfs/dbraw/zinc/66/36/65/398663665.db2.gz OVCPNVNXXJFBIZ-SUMWQHHRSA-N 1 0 317.408 2.824 50 30 DFEARO C[NH+]=C(NCCc1csc(C(C)(C)C)n1)NCc1ccco1 ZINC000097230349 398666215 /nfs/dbraw/zinc/66/62/15/398666215.db2.gz UHYVUMOJZAIIGJ-UHFFFAOYSA-N 1 0 320.462 2.941 50 30 DFEARO C=CCC[C@@H](C[NH+]1CCSCC1)Oc1ncc(CC)cn1 ZINC000072425202 191159237 /nfs/dbraw/zinc/15/92/37/191159237.db2.gz DLZSOYHYZYTOAQ-HNNXBMFYSA-N 1 0 307.463 2.801 50 30 DFEARO Cc1cc(C)nc(NC(=[NH2+])N2CCC(Cc3ccccc3)CC2)n1 ZINC000004112637 181074532 /nfs/dbraw/zinc/07/45/32/181074532.db2.gz WFROMEGOURCVLP-UHFFFAOYSA-N 1 0 323.444 2.994 50 30 DFEARO NC(=[NH2+])NN=Cc1cccc(OCc2ccccc2Cl)c1 ZINC000004575206 181126224 /nfs/dbraw/zinc/12/62/24/181126224.db2.gz MQBKVBXKUVYDIC-DJKKODMXSA-N 1 0 302.765 2.526 50 30 DFEARO COc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1[N+](=O)[O-] ZINC000004831591 181158651 /nfs/dbraw/zinc/15/86/51/181158651.db2.gz JJPCFGWDNXGOLV-UHFFFAOYSA-N 1 0 323.328 2.927 50 30 DFEARO CC(C)[NH+](CC#CCNC(=O)c1c(F)cccc1F)C(C)C ZINC000075164463 191437729 /nfs/dbraw/zinc/43/77/29/191437729.db2.gz ZQNQGFCMAPTJLW-UHFFFAOYSA-N 1 0 308.372 2.817 50 30 DFEARO C=CCNC1=[NH+][C@H]2c3cc(OC)c(OC)cc3CC[C@H]2S1 ZINC000048522871 398785790 /nfs/dbraw/zinc/78/57/90/398785790.db2.gz CCYQMGJXVFZMQV-CABCVRRESA-N 1 0 304.415 2.938 50 30 DFEARO CCc1ccc(NC(=[NH2+])NC[C@H](O)c2ccc(OC)cc2)cc1 ZINC000075127909 398788164 /nfs/dbraw/zinc/78/81/64/398788164.db2.gz GSHLOVQJLQWDND-KRWDZBQOSA-N 1 0 313.401 2.718 50 30 DFEARO CCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1cccnc1 ZINC000004785776 283315999 /nfs/dbraw/zinc/31/59/99/283315999.db2.gz PLQQRZCLRZWSHP-HJPCULJESA-N 1 0 309.460 2.859 50 30 DFEARO N#Cc1ccccc1OCC[N@H+]1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O ZINC000281574253 216393622 /nfs/dbraw/zinc/39/36/22/216393622.db2.gz ZGEMUOAQINGELQ-KSZLIROESA-N 1 0 314.429 2.953 50 30 DFEARO CCOC(=O)[C@H]1CCC[N@H+](CCCOc2ccc(C#N)cc2)C1 ZINC000006703788 181375248 /nfs/dbraw/zinc/37/52/48/181375248.db2.gz AESJBTKAGMGRMF-INIZCTEOSA-N 1 0 316.401 2.602 50 30 DFEARO N#Cc1ccncc1N1CCC([NH2+]CCOc2ccccc2)CC1 ZINC000094162975 193347066 /nfs/dbraw/zinc/34/70/66/193347066.db2.gz YIGYZEIDXYQVBT-UHFFFAOYSA-N 1 0 322.412 2.591 50 30 DFEARO CCN/C(=[NH+]\CC)SCC(=O)NCc1ccccc1Cl ZINC000007984690 181515294 /nfs/dbraw/zinc/51/52/94/181515294.db2.gz DDDVIGDAIKLEAV-UHFFFAOYSA-N 1 0 313.854 2.675 50 30 DFEARO Cc1ccc[n+](CC(=O)Nc2ccc(Br)cc2C)c1 ZINC000013137543 181832883 /nfs/dbraw/zinc/83/28/83/181832883.db2.gz JYDCSNLIVACUNK-UHFFFAOYSA-O 1 0 320.210 2.992 50 30 DFEARO C#CC1(OC[C@@H](O)C[N@@H+]2CCc3ccccc3C2)CCCCC1 ZINC000016661495 182056834 /nfs/dbraw/zinc/05/68/34/182056834.db2.gz FRYYIUSEEMVLRI-IBGZPJMESA-N 1 0 313.441 2.758 50 30 DFEARO C=CC[NH2+][C@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O ZINC000018078007 182092121 /nfs/dbraw/zinc/09/21/21/182092121.db2.gz BUASNCXCKLONHX-KRWDZBQOSA-N 1 0 322.364 2.886 50 30 DFEARO C[C@H]1C[NH+](CCCCNc2ncc(C#N)cc2Cl)C[C@H](C)O1 ZINC000267966267 206365001 /nfs/dbraw/zinc/36/50/01/206365001.db2.gz UVYQGKVPWLUSPU-STQMWFEESA-N 1 0 322.840 2.908 50 30 DFEARO CC(C)[NH+]1CCN(C(=O)Nc2ccc(Cl)c(C#N)c2)CC1 ZINC000040104335 183035489 /nfs/dbraw/zinc/03/54/89/183035489.db2.gz RDOPLBKQFYDVTC-UHFFFAOYSA-N 1 0 306.797 2.770 50 30 DFEARO C[C@H]1CN(C(C)(C)C[NH2+]Cc2ccc(C#N)cc2)C[C@H](C)O1 ZINC000048314401 183642776 /nfs/dbraw/zinc/64/27/76/183642776.db2.gz FNILTKBVZXXQMC-GJZGRUSLSA-N 1 0 301.434 2.536 50 30 DFEARO C=CCNC(=O)[C@@H](C)[NH+]1CCC(Nc2ccc(C)cc2)CC1 ZINC000065594474 184370900 /nfs/dbraw/zinc/37/09/00/184370900.db2.gz GALQHNDJIZPAPH-OAHLLOKOSA-N 1 0 301.434 2.562 50 30 DFEARO CC(C)[N@@H+]1CCC[C@@H](CNC(=O)Nc2cccc(C#N)c2)C1 ZINC000067562671 184473309 /nfs/dbraw/zinc/47/33/09/184473309.db2.gz OBUCNUSTKPFUIJ-HNNXBMFYSA-N 1 0 300.406 2.800 50 30 DFEARO COc1cccc([C@@H](C)[NH+]2CCN(c3cccc(C#N)n3)CC2)c1 ZINC000265539705 257237927 /nfs/dbraw/zinc/23/79/27/257237927.db2.gz OTBFXVQGFZISOS-OAHLLOKOSA-N 1 0 322.412 2.845 50 30 DFEARO C=CCn1c(SC[C@@H]2CCCCO2)nnc1C1CC[NH2+]CC1 ZINC000426389696 257252420 /nfs/dbraw/zinc/25/24/20/257252420.db2.gz OGVDMPDDWRTMGW-AWEZNQCLSA-N 1 0 322.478 2.592 50 30 DFEARO C=CC[C@@H]1N(C(=O)CCN2CC[NH+](CC)CC2)CCCC1(C)C ZINC000408514841 257256149 /nfs/dbraw/zinc/25/61/49/257256149.db2.gz DPTBMDUEMVZKKG-KRWDZBQOSA-N 1 0 321.509 2.607 50 30 DFEARO CC(C)c1ccc(C#N)c(NCCC[N@@H+]2CCC[C@@H](CO)C2)n1 ZINC000670434659 544040673 /nfs/dbraw/zinc/04/06/73/544040673.db2.gz SYQXCJSOVSTLMO-OAHLLOKOSA-N 1 0 316.449 2.583 50 30 DFEARO C=C(C)COc1ccccc1C[NH+]1CCC(NC(C)=O)CC1 ZINC000055358604 425893114 /nfs/dbraw/zinc/89/31/14/425893114.db2.gz ZHVJGGZBCCVZLN-UHFFFAOYSA-N 1 0 302.418 2.742 50 30 DFEARO C#CC[NH+]1CCC(C(=O)NCc2cc(C)nc3ccccc23)CC1 ZINC000057170543 425896164 /nfs/dbraw/zinc/89/61/64/425896164.db2.gz BJMRIXLNXUNQSH-UHFFFAOYSA-N 1 0 321.424 2.505 50 30 DFEARO N#Cc1ccc(N2CCC[C@@H]([NH2+]Cc3cccnc3)C2)c(F)c1 ZINC000068991539 425926009 /nfs/dbraw/zinc/92/60/09/425926009.db2.gz PFPZUXPVEBMGEV-MRXNPFEDSA-N 1 0 310.376 2.851 50 30 DFEARO C=C(C)CNc1ccc(C(=O)NCC[C@@H]2CCCC[N@H+]2C)cn1 ZINC000012439091 425727369 /nfs/dbraw/zinc/72/73/69/425727369.db2.gz GWKXFYKIIMXZHC-INIZCTEOSA-N 1 0 316.449 2.674 50 30 DFEARO CCOC(=O)[C@H]1CCC[N@H+](CCCOc2ccccc2C#N)C1 ZINC000016489865 425786401 /nfs/dbraw/zinc/78/64/01/425786401.db2.gz KAJHVTMHFKBSBM-INIZCTEOSA-N 1 0 316.401 2.602 50 30 DFEARO N#Cc1ccccc1NC(=O)CC[N@@H+]1CCc2ccccc2C1 ZINC000028842526 425823495 /nfs/dbraw/zinc/82/34/95/425823495.db2.gz DEWONHDTDRWEAV-UHFFFAOYSA-N 1 0 305.381 2.945 50 30 DFEARO N#Cc1ccc(C(=O)NCCC[N@@H+]2CCc3ccccc3C2)cc1 ZINC000029838675 425829796 /nfs/dbraw/zinc/82/97/96/425829796.db2.gz LZKQTONRJRTDLZ-UHFFFAOYSA-N 1 0 319.408 2.736 50 30 DFEARO C=CCC[C@H](O)C[N@@H+](CCCOC)Cc1ccc(OC)cc1 ZINC000036095227 425844847 /nfs/dbraw/zinc/84/48/47/425844847.db2.gz PJYDREJVUNFCEQ-KRWDZBQOSA-N 1 0 307.434 2.861 50 30 DFEARO C=CC[NH+](CC=C)[C@@H](CNc1cnn(C)c(=O)c1Cl)C(C)C ZINC000048311754 425874325 /nfs/dbraw/zinc/87/43/25/425874325.db2.gz CSWZWCMZCCXKPG-AWEZNQCLSA-N 1 0 324.856 2.544 50 30 DFEARO CC[N@@H+]1CC[C@H](N(C)C(=O)Nc2ccc(CC#N)cc2)[C@@H](C)C1 ZINC000107364651 425989776 /nfs/dbraw/zinc/98/97/76/425989776.db2.gz LWACFSUHZIFVMQ-YOEHRIQHSA-N 1 0 314.433 2.947 50 30 DFEARO Cc1nc(C)n(C[C@@H]2CCC[N@H+](Cc3ccc(C#N)cc3)C2)n1 ZINC000069816843 425959901 /nfs/dbraw/zinc/95/99/01/425959901.db2.gz JVJDHILYFQTAAS-GOSISDBHSA-N 1 0 309.417 2.679 50 30 DFEARO CC(=O)N1CCC[C@H]1[C@@H]1CCC[N@@H+]1Cc1ccc(C#N)cc1F ZINC000069929888 425964329 /nfs/dbraw/zinc/96/43/29/425964329.db2.gz SSWIEYSFLHNZRF-ROUUACIJSA-N 1 0 315.392 2.673 50 30 DFEARO C=CC[N@@H+](C[C@H](O)CCC)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104984586 425967192 /nfs/dbraw/zinc/96/71/92/425967192.db2.gz ZGOWRQGISPDUBZ-IAGOWNOFSA-N 1 0 302.418 2.829 50 30 DFEARO C[N@@H+]1CCC[C@H](CNc2nccnc2C#N)[C@H]1c1ccccc1 ZINC000108079702 426009486 /nfs/dbraw/zinc/00/94/86/426009486.db2.gz JSCGZYBYJPYEGO-NVXWUHKLSA-N 1 0 307.401 2.843 50 30 DFEARO COCCNC(NCCOc1ccccc1)=[NH+]C1CCCCC1 ZINC000072271819 426011900 /nfs/dbraw/zinc/01/19/00/426011900.db2.gz ZWIXYQUPVHLORX-UHFFFAOYSA-N 1 0 319.449 2.580 50 30 DFEARO Cc1[nH+]c(CNC(=O)Nc2ccc(C#N)cc2)c2ccccn12 ZINC000089708976 426303662 /nfs/dbraw/zinc/30/36/62/426303662.db2.gz MIWPJCFWPDUDCU-UHFFFAOYSA-N 1 0 305.341 2.836 50 30 DFEARO CN(C)c1cccc(C[N@H+](C)C[C@H](O)c2ccc(C#N)cc2)c1 ZINC000089922533 426318361 /nfs/dbraw/zinc/31/83/61/426318361.db2.gz QMMBGEXHCDJZSI-IBGZPJMESA-N 1 0 309.413 2.790 50 30 DFEARO C#CCOc1ccc(NC(=O)N(C)[C@H]2CC[N@H+](C)[C@H](C)C2)cc1 ZINC000096434750 426423370 /nfs/dbraw/zinc/42/33/70/426423370.db2.gz IKTLSZDSUUJPLZ-ZBFHGGJFSA-N 1 0 315.417 2.645 50 30 DFEARO CC[N@@H+](Cc1cn(C)nc1-c1ccc(C#N)cc1)C[C@@H]1CCOC1 ZINC000096497160 426436952 /nfs/dbraw/zinc/43/69/52/426436952.db2.gz PFVFNYBXMBXXID-INIZCTEOSA-N 1 0 324.428 2.817 50 30 DFEARO C[C@@H](O)C[NH2+][C@H](C)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 ZINC000097034410 426440107 /nfs/dbraw/zinc/44/01/07/426440107.db2.gz FLNJIZKAZHULBB-ZIAGYGMSSA-N 1 0 323.396 2.842 50 30 DFEARO CCn1cnnc1CNC(N[C@@H](C)CCC1CCCCC1)=[NH+]C ZINC000097229856 426460489 /nfs/dbraw/zinc/46/04/89/426460489.db2.gz NJBVUJCRUQMZFB-AWEZNQCLSA-N 1 0 320.485 2.712 50 30 DFEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCC[C@H]3CCCC[C@H]32)cc1 ZINC000239425937 426713133 /nfs/dbraw/zinc/71/31/33/426713133.db2.gz VMRNUWXISBAWNP-ZHALLVOQSA-N 1 0 314.429 2.953 50 30 DFEARO CCN(CC)c1ccc(C=[NH+]OCC(=O)N2CCCC2)cc1 ZINC000263628336 427529056 /nfs/dbraw/zinc/52/90/56/427529056.db2.gz GBIWRFFRYJHERR-UHFFFAOYSA-N 1 0 303.406 2.506 50 30 DFEARO C[C@@H]1[NH2+]CCC[C@@H]1Nc1c(C#N)cnc2ccc(Cl)cc21 ZINC000333635374 427664240 /nfs/dbraw/zinc/66/42/40/427664240.db2.gz BKPXZVPOTOETLE-HZMBPMFUSA-N 1 0 300.793 2.734 50 30 DFEARO COc1ccc(C[N@@H+]2CC[C@H](c3nc(C4CC4)no3)C2)cc1C#N ZINC000344891582 272383296 /nfs/dbraw/zinc/38/32/96/272383296.db2.gz UITQGTPGMBTTSX-AWEZNQCLSA-N 1 0 324.384 2.817 50 30 DFEARO CCS[C@@H]1CCCC[C@@H]1[NH2+]CC(=O)NC1(C#N)CCCCC1 ZINC000097165598 332193692 /nfs/dbraw/zinc/19/36/92/332193692.db2.gz WVTFAEPDFYUJPO-LSDHHAIUSA-N 1 0 323.506 2.983 50 30 DFEARO COCCn1ccnc1CN1CCC(C#N)(c2ccccc2)CC1 ZINC000215047986 333385601 /nfs/dbraw/zinc/38/56/01/333385601.db2.gz GWYAOTVVSNQSJA-UHFFFAOYSA-N 1 0 324.428 2.587 50 30 DFEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000036095022 518988306 /nfs/dbraw/zinc/98/83/06/518988306.db2.gz DOBMHIFGDNBWJQ-OALUTQOASA-N 1 0 319.445 2.540 50 30 DFEARO C=CCn1cc(C[NH2+]Cc2ccccc2Cn2cccn2)c(C)n1 ZINC000055326590 519281588 /nfs/dbraw/zinc/28/15/88/519281588.db2.gz XMGJDGHCNSMGEZ-UHFFFAOYSA-N 1 0 321.428 2.912 50 30 DFEARO C=CCn1cc(C[NH2+][C@@H](C)c2ccc(-n3cncn3)cc2)c(C)n1 ZINC000055306916 519282430 /nfs/dbraw/zinc/28/24/30/519282430.db2.gz NQZZNHSUJCVEPB-AWEZNQCLSA-N 1 0 322.416 2.809 50 30 DFEARO Cc1ccc(-c2ccc(C=NNC(N)=[NH2+])o2)c(Br)c1 ZINC000034903967 525743380 /nfs/dbraw/zinc/74/33/80/525743380.db2.gz RZBCZFGPSPQBTM-IDUWFGFVSA-N 1 0 321.178 2.834 50 30 DFEARO CC(=O)N(C[C@H]1CCC[N@@H+]1Cc1cc(C#N)cs1)C1CC1 ZINC000328637261 526495812 /nfs/dbraw/zinc/49/58/12/526495812.db2.gz ONICFFFUKLVIFY-OAHLLOKOSA-N 1 0 303.431 2.595 50 30 DFEARO CC[N@@H+]1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cccc(CC#N)c1 ZINC000069899324 190835477 /nfs/dbraw/zinc/83/54/77/190835477.db2.gz ZZSVVAPLSOEUIW-ROUUACIJSA-N 1 0 311.429 2.842 50 30 DFEARO N#Cc1ccc(C[N@H+]2CCCC[C@@H]2CCN2CCCC2=O)cc1 ZINC000072166358 191065262 /nfs/dbraw/zinc/06/52/62/191065262.db2.gz GOKXIJPBWSJYEH-GOSISDBHSA-N 1 0 311.429 2.925 50 30 DFEARO C=CCOc1ccccc1C[NH+]1CCC2(CN(C)C(=O)O2)CC1 ZINC000072411773 191154678 /nfs/dbraw/zinc/15/46/78/191154678.db2.gz NSTDMVHXSJHHSL-UHFFFAOYSA-N 1 0 316.401 2.668 50 30 DFEARO Cn1c[n+](CC(=O)Nc2nc3ccccc3s2)c2ccccc21 ZINC000002532603 180932411 /nfs/dbraw/zinc/93/24/11/180932411.db2.gz KKCYFAGCMZXFIZ-UHFFFAOYSA-O 1 0 323.401 2.714 50 30 DFEARO C=CC[NH2+]CCOCCOc1ccc(C)cc1Br ZINC000003461840 181023636 /nfs/dbraw/zinc/02/36/36/181023636.db2.gz PYTXKSUAVZHNCR-UHFFFAOYSA-N 1 0 314.223 2.929 50 30 DFEARO O=C(C[n+]1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1 ZINC000004740709 181145429 /nfs/dbraw/zinc/14/54/29/181145429.db2.gz KHCVEVXDRYZGHH-UHFFFAOYSA-N 1 0 322.138 2.528 50 30 DFEARO CC(C)[NH+](CC#CCNC(=O)NCc1ccc(F)cc1)C(C)C ZINC000075164539 191436784 /nfs/dbraw/zinc/43/67/84/191436784.db2.gz XZGWGHXZSVIGFB-UHFFFAOYSA-N 1 0 319.424 2.747 50 30 DFEARO Cc1ccc(C(=O)NCC/[NH+]=C/c2ccc(N(C)C)cc2)cc1 ZINC000005362978 181234394 /nfs/dbraw/zinc/23/43/94/181234394.db2.gz WCOAWAJDHBFEBM-XSFVSMFZSA-N 1 0 309.413 2.910 50 30 DFEARO [NH2+]=C(NCc1nccs1)Nc1ccc(OC(F)(F)F)cc1 ZINC000170907217 399025477 /nfs/dbraw/zinc/02/54/77/399025477.db2.gz RITSCOREGICKPC-UHFFFAOYSA-N 1 0 316.308 2.969 50 30 DFEARO O=C(C[n+]1ccc(-c2ccncc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000013208156 181837963 /nfs/dbraw/zinc/83/79/63/181837963.db2.gz XSIWBLKATDEZSB-UHFFFAOYSA-N 1 0 320.328 2.827 50 30 DFEARO Cc1ccccc1NC(=[NH2+])Nc1nc(-c2ccccc2)cc(=O)[nH]1 ZINC000020101104 182187242 /nfs/dbraw/zinc/18/72/42/182187242.db2.gz PMCLASDMVKIDKV-UHFFFAOYSA-N 1 0 319.368 2.804 50 30 DFEARO N#Cc1ccc(C[N@H+]2CCCN(C(=O)C[C@@H]3C=CCC3)CC2)cc1 ZINC000023451084 182361491 /nfs/dbraw/zinc/36/14/91/182361491.db2.gz AZZSLVVQJJMEFN-QGZVFWFLSA-N 1 0 323.440 2.949 50 30 DFEARO C[C@@H]1C[N@@H+](CCCCNc2ncc(C#N)cc2Cl)C[C@H](C)O1 ZINC000267966263 206364889 /nfs/dbraw/zinc/36/48/89/206364889.db2.gz UVYQGKVPWLUSPU-BETUJISGSA-N 1 0 322.840 2.908 50 30 DFEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CC[C@H](c3ccccc3)C2)cc1 ZINC000106632894 194239390 /nfs/dbraw/zinc/23/93/90/194239390.db2.gz GFSBHAKNBLJFIT-RBUKOAKNSA-N 1 0 322.408 2.787 50 30 DFEARO N#Cc1ccc(C[N@@H+]2CCC[C@H](c3nnc4n3CCC4)C2)s1 ZINC000119851689 195049288 /nfs/dbraw/zinc/04/92/88/195049288.db2.gz XRLVSTQOJDVHSW-LBPRGKRZSA-N 1 0 313.430 2.537 50 30 DFEARO C#CCCCC(=O)Nc1ccc(C)c(N2CC[C@H]([NH+](C)C)C2)c1 ZINC000408514634 257256155 /nfs/dbraw/zinc/25/61/55/257256155.db2.gz GSLYUIIRXQTRQN-KRWDZBQOSA-N 1 0 313.445 2.877 50 30 DFEARO O=C(N[C@@H]1CCCC2(C1)OCCO2)C1CC[NH+](C2CC2)CC1 ZINC000330032999 257261092 /nfs/dbraw/zinc/26/10/92/257261092.db2.gz VLBPSZJKYNIQTF-CQSZACIVSA-N 1 0 308.422 2.503 50 30 DFEARO C=CCNC(=O)NCc1ccc(C[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000047605755 257262903 /nfs/dbraw/zinc/26/29/03/257262903.db2.gz IXLBLVWOWBQOSM-OAHLLOKOSA-N 1 0 301.434 2.904 50 30 DFEARO Cc1noc(C)c1C(=O)NC[C@@H]1CC[N@@H+](C)[C@H]1c1cccnc1 ZINC000328622581 257264502 /nfs/dbraw/zinc/26/45/02/257264502.db2.gz IMPGUGVCXASOLW-HOCLYGCPSA-N 1 0 314.389 2.684 50 30 DFEARO C[N@@H+]1CC[C@H](NC(=O)CCc2cnccn2)[C@@H]1c1ccccc1 ZINC000328588883 257266099 /nfs/dbraw/zinc/26/60/99/257266099.db2.gz RQKKWGSBGJXTBL-WMZOPIPTSA-N 1 0 310.401 2.811 50 30 DFEARO N#Cc1ccc(C[NH2+]C[C@@H]2CN(Cc3ccccc3)CCO2)cc1 ZINC000052897314 425886375 /nfs/dbraw/zinc/88/63/75/425886375.db2.gz LRVCUGVYSIHTDF-HXUWFJFHSA-N 1 0 321.424 2.549 50 30 DFEARO N#Cc1cc2n(n1)CCCN(Cc1ccc3ccccc3n1)C2 ZINC000670458224 544043614 /nfs/dbraw/zinc/04/36/14/544043614.db2.gz GAKVEPJYZYSCNY-UHFFFAOYSA-N 1 0 303.369 2.709 50 30 DFEARO N#Cc1ccc(N2CCC[C@@H]([NH2+]Cc3ccccn3)C2)c(F)c1 ZINC000068991530 425925748 /nfs/dbraw/zinc/92/57/48/425925748.db2.gz AWJBDKDCEIMCHF-MRXNPFEDSA-N 1 0 310.376 2.851 50 30 DFEARO C[N+](C)(CC(=O)Nc1cccc([N+](=O)[O-])c1)Cc1ccccc1 ZINC000002294736 425590019 /nfs/dbraw/zinc/59/00/19/425590019.db2.gz BNCGRISFKYZBCL-UHFFFAOYSA-O 1 0 314.365 2.810 50 30 DFEARO Cc1ccccc1C(=O)ONC(=[NH2+])Cc1ccc([N+](=O)[O-])cc1 ZINC000009553580 425691493 /nfs/dbraw/zinc/69/14/93/425691493.db2.gz GGFOPTSWKWWXAQ-UHFFFAOYSA-N 1 0 313.313 2.575 50 30 DFEARO COc1ccc(C(=O)C=CNC2C[C@H]3CC[C@@H](C2)[N@H+]3C)cc1 ZINC000013959805 425764311 /nfs/dbraw/zinc/76/43/11/425764311.db2.gz RBTMWDGMXBNKRG-MWWDJEQSSA-N 1 0 300.402 2.606 50 30 DFEARO N#CCCC[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000044894933 425858514 /nfs/dbraw/zinc/85/85/14/425858514.db2.gz RAIVLIYIURRINC-UHFFFAOYSA-N 1 0 314.385 2.656 50 30 DFEARO C=CC[N@@H+](CC(=O)NCCOc1cccc(C)c1)C1CCCC1 ZINC000048326579 425874711 /nfs/dbraw/zinc/87/47/11/425874711.db2.gz CLVXFVHMGWMROA-UHFFFAOYSA-N 1 0 316.445 2.921 50 30 DFEARO C#CC[NH+]1CCC(C(=O)N[C@H](c2ncccc2C)C(C)C)CC1 ZINC000071908523 426003473 /nfs/dbraw/zinc/00/34/73/426003473.db2.gz JMLINWRKHKDPMP-KRWDZBQOSA-N 1 0 313.445 2.549 50 30 DFEARO CC(=O)N1CCC[C@H]1[C@@H]1CCC[N@@H+]1Cc1cc(C#N)ccc1F ZINC000069920246 425962656 /nfs/dbraw/zinc/96/26/56/425962656.db2.gz MLJLQACAJZVTMC-ROUUACIJSA-N 1 0 315.392 2.673 50 30 DFEARO CC(=O)N1CCC[C@@H]1[C@@H]1CCC[N@@H+]1Cc1cc(C#N)ccc1F ZINC000069920243 425962722 /nfs/dbraw/zinc/96/27/22/425962722.db2.gz MLJLQACAJZVTMC-ZWKOTPCHSA-N 1 0 315.392 2.673 50 30 DFEARO C[C@@H]([NH2+][C@@H](C)c1ccc(C#N)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000127496486 426069107 /nfs/dbraw/zinc/06/91/07/426069107.db2.gz CFZWKDUWJNDAGG-LSDHHAIUSA-N 1 0 324.428 2.940 50 30 DFEARO COc1cc(C#N)ccc1OCC[N@@H+](C)C1CCC(OC)CC1 ZINC000077316354 426126495 /nfs/dbraw/zinc/12/64/95/426126495.db2.gz HBDIBIOOAWICMQ-UHFFFAOYSA-N 1 0 318.417 2.835 50 30 DFEARO N#Cc1ccncc1NCc1ccccc1C[N@H+]1CCC[C@@H]1CO ZINC000170614935 426140024 /nfs/dbraw/zinc/14/00/24/426140024.db2.gz IZOPXMLSFASPMT-GOSISDBHSA-N 1 0 322.412 2.522 50 30 DFEARO CN(C)c1cccc(C[N@H+](C)C[C@@H](O)c2ccc(C#N)cc2)c1 ZINC000089922534 426318064 /nfs/dbraw/zinc/31/80/64/426318064.db2.gz QMMBGEXHCDJZSI-LJQANCHMSA-N 1 0 309.413 2.790 50 30 DFEARO C[C@@H]([NH2+]Cc1ccnc(-n2ccnc2)c1)c1cccc(C#N)c1 ZINC000095987838 426384429 /nfs/dbraw/zinc/38/44/29/426384429.db2.gz KECACXHFWSZDCQ-CQSZACIVSA-N 1 0 303.369 2.990 50 30 DFEARO C=CCN1CCC([NH2+]Cc2cnc(C)n2-c2ccccc2)CC1 ZINC000096460025 426431297 /nfs/dbraw/zinc/43/12/97/426431297.db2.gz SGYXCWHAYPFAHK-UHFFFAOYSA-N 1 0 310.445 2.921 50 30 DFEARO N#C[C@@H](COC(=O)c1ccn2c[nH+]cc2c1)Cc1ccccc1 ZINC000097034342 426440177 /nfs/dbraw/zinc/44/01/77/426440177.db2.gz GHNSEQHKYWSUTB-HNNXBMFYSA-N 1 0 305.337 2.874 50 30 DFEARO N#C[C@H](NC(=O)[C@H](C1CC1)[NH+]1CCCC1)c1ccc(Cl)cc1 ZINC000097135185 426453367 /nfs/dbraw/zinc/45/33/67/426453367.db2.gz YVXFATJFMFVVSO-HOTGVXAUSA-N 1 0 317.820 2.895 50 30 DFEARO CCN1CC[NH+](C[C@@H](C)CNc2c(F)cc(C#N)cc2F)CC1 ZINC000189447823 426858921 /nfs/dbraw/zinc/85/89/21/426858921.db2.gz JBCDJKYPHXNRLC-ZDUSSCGKSA-N 1 0 322.403 2.522 50 30 DFEARO C[N@H+](Cc1ccccn1)[C@@H]1CCCN(c2ccc(C#N)cn2)CC1 ZINC000275720974 426904644 /nfs/dbraw/zinc/90/46/44/426904644.db2.gz OHZLPBSTXGXKCT-GOSISDBHSA-N 1 0 321.428 2.839 50 30 DFEARO NC(=[NH2+])NN=Cc1ccccc1OCc1ccccc1Cl ZINC000254833268 427224724 /nfs/dbraw/zinc/22/47/24/427224724.db2.gz FHFNQFCQKKPWKZ-UHFFFAOYSA-N 1 0 302.765 2.526 50 30 DFEARO CC(C)[NH+]1CCC(C(=O)NC2(c3cccc(C#N)c3)CC2)CC1 ZINC000357309429 428474679 /nfs/dbraw/zinc/47/46/79/428474679.db2.gz VIACQSDJRNERPO-UHFFFAOYSA-N 1 0 311.429 2.784 50 30 DFEARO CCC[NH+](CCC)Cc1cc(C(=O)N[C@H](CC)CC#N)no1 ZINC000521393936 429549650 /nfs/dbraw/zinc/54/96/50/429549650.db2.gz GBNQQAODGJVLCZ-CYBMUJFWSA-N 1 0 306.410 2.719 50 30 DFEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccc(C)cc1C)[C@H](C)CC ZINC000036098939 518302903 /nfs/dbraw/zinc/30/29/03/518302903.db2.gz VWTHCGWRMRWKSY-MJGOQNOKSA-N 1 0 303.446 2.915 50 30 DFEARO C=C(C)CN(CC)C(=O)C1CC[NH+](Cc2ccccn2)CC1 ZINC000000236121 518591471 /nfs/dbraw/zinc/59/14/71/518591471.db2.gz RGIDZFHYUQWUEX-UHFFFAOYSA-N 1 0 301.434 2.718 50 30 DFEARO C=CCOc1ccc(C[N@@H+](C)Cc2ccc(C(N)=O)cc2)cc1 ZINC000027350907 519032059 /nfs/dbraw/zinc/03/20/59/519032059.db2.gz GDFVJRDKWKRJHB-UHFFFAOYSA-N 1 0 310.397 2.982 50 30 DFEARO C=CCOc1ccccc1OCCCC[NH+]1CCN(C)CC1 ZINC000020653392 519072708 /nfs/dbraw/zinc/07/27/08/519072708.db2.gz RREMPMPIPBWGGH-UHFFFAOYSA-N 1 0 304.434 2.658 50 30 DFEARO CC(C)[C@](C)(C#N)NC(=O)C[N@H+](C)CCCc1ccccc1 ZINC000036395407 519828895 /nfs/dbraw/zinc/82/88/95/519828895.db2.gz STZGZOMLPLBDSN-SFHVURJKSA-N 1 0 301.434 2.605 50 30 DFEARO CCOC(=O)[C@@H]1CCC[N@H+](CCC(=O)Nc2ccccc2)C1 ZINC000082138139 521115746 /nfs/dbraw/zinc/11/57/46/521115746.db2.gz RQFXBLKOZZKCOT-CQSZACIVSA-N 1 0 304.390 2.940 50 30 DFEARO N#CCCn1cc(C[NH2+]CCN2CCCC2)c(-c2ccccc2)n1 ZINC000022925198 526467718 /nfs/dbraw/zinc/46/77/18/526467718.db2.gz HYNAEJYJOAKEEI-UHFFFAOYSA-N 1 0 323.444 2.649 50 30 DFEARO CCn1cc([C@H]2OCCC[C@@H]2[NH2+]Cc2ccc(C#N)s2)cn1 ZINC000328629567 231264468 /nfs/dbraw/zinc/26/44/68/231264468.db2.gz IINFNIFAVGQLOJ-JKSUJKDBSA-N 1 0 316.430 2.846 50 30 DFEARO CC[C@@H]1CN(C(=O)C2CC2)CC[C@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000089949011 185271097 /nfs/dbraw/zinc/27/10/97/185271097.db2.gz KBOIDTRNFPELAF-SJLPKXTDSA-N 1 0 311.429 2.685 50 30 DFEARO C[N@@H+]1CCC[C@H](CNc2nccnc2C#N)[C@@H]1c1ccccc1 ZINC000095396580 185352867 /nfs/dbraw/zinc/35/28/67/185352867.db2.gz JSCGZYBYJPYEGO-WBVHZDCISA-N 1 0 307.401 2.843 50 30 DFEARO Cc1nn(-c2ccccc2)cc1CCC[NH+]=C(N(C)C)N(C)C ZINC000097001304 185396095 /nfs/dbraw/zinc/39/60/95/185396095.db2.gz XCCCUXMULKWSRL-UHFFFAOYSA-N 1 0 313.449 2.593 50 30 DFEARO N#CCSCCC[N@H+]1CCC[C@H](C(=O)N2CCCCCC2)C1 ZINC000095405398 185355587 /nfs/dbraw/zinc/35/55/87/185355587.db2.gz YIRVCGGDEZTNOG-INIZCTEOSA-N 1 0 323.506 2.748 50 30 DFEARO CC(C)[C@](C)(C#N)NC(=O)C[NH2+]C(C)(C)c1ccc(F)cc1 ZINC000069841407 398586537 /nfs/dbraw/zinc/58/65/37/398586537.db2.gz KHBQPTDZZGBJLR-KRWDZBQOSA-N 1 0 305.397 2.705 50 30 DFEARO CC(=O)c1ccc[n+](CC(=O)Nc2cc(Cl)ccc2C)c1 ZINC000003301981 181002032 /nfs/dbraw/zinc/00/20/32/181002032.db2.gz QJZAAPNXMUIKBN-UHFFFAOYSA-O 1 0 303.769 2.777 50 30 DFEARO Cc1cc(C)n(CCC(=[NH2+])NOC(=O)c2ccccc2Cl)n1 ZINC000004394727 181106851 /nfs/dbraw/zinc/10/68/51/181106851.db2.gz NHANWGNIBXGRMT-UHFFFAOYSA-N 1 0 320.780 2.673 50 30 DFEARO N#Cc1ccc(N2CCC[C@H]([NH2+]CC3=CCCOC3)C2)c(F)c1 ZINC000127185330 283159685 /nfs/dbraw/zinc/15/96/85/283159685.db2.gz XMBVOTKSXYTTKD-INIZCTEOSA-N 1 0 315.392 2.602 50 30 DFEARO C[C@H](NC(NC[C@@H]1CCCO1)=[NH+]CC1CC1)c1cccs1 ZINC000075611757 398813585 /nfs/dbraw/zinc/81/35/85/398813585.db2.gz HCXVHXLJFWTZGH-JSGCOSHPSA-N 1 0 307.463 2.933 50 30 DFEARO C=CC[C@@]1(CO)CCCN(C(=O)C2([NH+]3CCCC3)CCCC2)C1 ZINC000091390894 193049006 /nfs/dbraw/zinc/04/90/06/193049006.db2.gz JOLHGJDYSDDMKA-GOSISDBHSA-N 1 0 320.477 2.572 50 30 DFEARO N#Cc1ccccc1C[N@H+]1C[C@H]2CC[C@@H](C1)C(=O)N2CC1CCC1 ZINC000091746452 193101148 /nfs/dbraw/zinc/10/11/48/193101148.db2.gz GRNIDAZWBPYYKZ-RBUKOAKNSA-N 1 0 323.440 2.781 50 30 DFEARO CC(C)=CC[C@@]1(CO)CCC[N@@H+](Cc2cc(C#N)n(C)c2)C1 ZINC000091626354 193081356 /nfs/dbraw/zinc/08/13/56/193081356.db2.gz QNCSWKTYQQSHLN-SFHVURJKSA-N 1 0 301.434 2.828 50 30 DFEARO C=CCOc1cccc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c1 ZINC000007127667 181440771 /nfs/dbraw/zinc/44/07/71/181440771.db2.gz HAIPXFMLMPNYSA-INIZCTEOSA-N 1 0 319.368 2.697 50 30 DFEARO C[NH+]=C(NCc1ccco1)NCc1ccc(Br)o1 ZINC000187844024 399162488 /nfs/dbraw/zinc/16/24/88/399162488.db2.gz FIDAFKRYLHYPSC-UHFFFAOYSA-N 1 0 312.167 2.500 50 30 DFEARO N#CC(CCN1CC[NH2+]CC1)(c1ccccc1)c1ccccc1 ZINC000019369190 182119881 /nfs/dbraw/zinc/11/98/81/182119881.db2.gz GJFZURIKQOHWEP-UHFFFAOYSA-N 1 0 305.425 2.792 50 30 DFEARO N#Cc1ccc(NC(=O)NCCC[NH+]2CCCC2)cc1Cl ZINC000040103384 183034614 /nfs/dbraw/zinc/03/46/14/183034614.db2.gz DKMNAEUGDRQLMU-UHFFFAOYSA-N 1 0 306.797 2.819 50 30 DFEARO N#Cc1ccc(N2CCC[N@@H+](Cc3ccccc3F)CC2)nc1 ZINC000058215169 184089230 /nfs/dbraw/zinc/08/92/30/184089230.db2.gz WUIOHLDKCPPERM-UHFFFAOYSA-N 1 0 310.376 2.805 50 30 DFEARO N#Cc1cccnc1NC[C@H]1CC[N@H+](CCOc2ccccc2)C1 ZINC000065512245 184357587 /nfs/dbraw/zinc/35/75/87/184357587.db2.gz KZBGYIXCKJOPLH-MRXNPFEDSA-N 1 0 322.412 2.766 50 30 DFEARO CN(C)C(=[NH2+])NCCc1cc(Cl)ccc1Br ZINC000151403352 196675106 /nfs/dbraw/zinc/67/51/06/196675106.db2.gz ZUCOMNUABJAJMK-UHFFFAOYSA-N 1 0 304.619 2.521 50 30 DFEARO C=CCc1cc(CN2CCC[C@@H]([NH3+])C2)cc(OCC)c1OC ZINC000426621650 257245259 /nfs/dbraw/zinc/24/52/59/257245259.db2.gz LYZMGTJOIQUGEQ-MRXNPFEDSA-N 1 0 304.434 2.746 50 30 DFEARO CO[C@@H]1CC[C@@]2(OC)CC[N@H+](Cc3ccc(C#N)cc3)[C@H]2C1 ZINC000426563286 257246148 /nfs/dbraw/zinc/24/61/48/257246148.db2.gz LTOWYFFQYZHJSA-FGTMMUONSA-N 1 0 300.402 2.717 50 30 DFEARO CC[C@H](OC1CCCCC1)C(=O)N[C@H](CO)C[NH+]1CCCC1 ZINC000328591843 257265739 /nfs/dbraw/zinc/26/57/39/257265739.db2.gz UIZOLIUPDJXLOX-HOCLYGCPSA-N 1 0 312.454 2.528 50 30 DFEARO Cc1nc(C)n(C[C@@H]2CCC[N@H+](Cc3cc(C#N)cs3)C2)n1 ZINC000122020032 195391166 /nfs/dbraw/zinc/39/11/66/195391166.db2.gz BXWOKMNAZHTUKY-CQSZACIVSA-N 1 0 315.446 2.740 50 30 DFEARO C=CCn1cc(C[N@H+]2CCC[C@@](CO)(CC(C)C)C2)c(C)n1 ZINC000055041959 425891727 /nfs/dbraw/zinc/89/17/27/425891727.db2.gz SVSVOCATACTUNH-GOSISDBHSA-N 1 0 305.466 2.998 50 30 DFEARO N#Cc1cnc(NCC[C@H]2CCCC[N@@H+]2C2CCCC2)nc1N ZINC000670447598 544041774 /nfs/dbraw/zinc/04/17/74/544041774.db2.gz OMXWTIFMUPBUDG-OAHLLOKOSA-N 1 0 314.437 2.530 50 30 DFEARO C=C(C)C[N@@H+](CC)CC(=O)NCCc1nc2ccccc2s1 ZINC000096954691 335084786 /nfs/dbraw/zinc/08/47/86/335084786.db2.gz CAFAEYCOUDKEID-UHFFFAOYSA-N 1 0 317.458 2.853 50 30 DFEARO CSc1ncc(-c2ccc[n+](CC(=O)C3CC3)c2)cc1C#N ZINC000001831947 269817347 /nfs/dbraw/zinc/81/73/47/269817347.db2.gz KCEMECXMHWDGKW-UHFFFAOYSA-N 1 0 310.402 2.609 50 30 DFEARO C=CCNc1ccccc1C(=O)N1CCC[C@]2(CC[N@@H+](C)C2)C1 ZINC000067491273 425911057 /nfs/dbraw/zinc/91/10/57/425911057.db2.gz NEUUOFZMOZLOCD-LJQANCHMSA-N 1 0 313.445 2.842 50 30 DFEARO CC(=O)NC[C@H]1CC[N@H+](Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000067654523 425912032 /nfs/dbraw/zinc/91/20/32/425912032.db2.gz SHONHFOVFOZLDV-OAHLLOKOSA-N 1 0 323.396 2.776 50 30 DFEARO CC#CC[N@H+]1CC=C(c2cnn(-c3ccccc3OC)c2)CC1 ZINC000067975359 425915303 /nfs/dbraw/zinc/91/53/03/425915303.db2.gz FKSJOOMYCOIIMS-UHFFFAOYSA-N 1 0 307.397 2.993 50 30 DFEARO C#CC[N@@H+](Cc1ccc(C)cc1)C[C@H]1[C@@H]2CN(C(=O)C3CC3)C[C@H]12 ZINC000102583884 425922912 /nfs/dbraw/zinc/92/29/12/425922912.db2.gz 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ZINC000013137542 425749731 /nfs/dbraw/zinc/74/97/31/425749731.db2.gz HDRFKYMHWPDAJU-UHFFFAOYSA-O 1 0 320.210 2.992 50 30 DFEARO N#CC1(C(=O)N2CCC[N@H+](Cc3ccccc3)CC2)CCCC1 ZINC000029094026 425824541 /nfs/dbraw/zinc/82/45/41/425824541.db2.gz WMDCYBABACDLNL-UHFFFAOYSA-N 1 0 311.429 2.805 50 30 DFEARO Cc1c(C[NH2+]C[C@@H](c2cccs2)N(C)C)cc(C#N)n1C ZINC000048235998 425873840 /nfs/dbraw/zinc/87/38/40/425873840.db2.gz XHLJTRSSBGDBPW-HNNXBMFYSA-N 1 0 302.447 2.659 50 30 DFEARO N#Cc1ccc(C[NH2+]Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000048367614 425875009 /nfs/dbraw/zinc/87/50/09/425875009.db2.gz SPFBDXVBBVPLDS-UHFFFAOYSA-N 1 0 307.397 2.685 50 30 DFEARO Cc1c(F)cccc1-c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000071747561 425988582 /nfs/dbraw/zinc/98/85/82/425988582.db2.gz ADTHOFUSJIWSQM-IINYFYTJSA-N 1 0 308.360 2.999 50 30 DFEARO Cc1nc(CN2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)oc1C ZINC000071824683 425992029 /nfs/dbraw/zinc/99/20/29/425992029.db2.gz FETNMBBMDBAZTF-UHFFFAOYSA-N 1 0 324.428 2.871 50 30 DFEARO Cc1nc(C)n(C[C@H]2CCC[N@H+](Cc3ccc(C#N)cc3)C2)n1 ZINC000069816845 425959831 /nfs/dbraw/zinc/95/98/31/425959831.db2.gz JVJDHILYFQTAAS-SFHVURJKSA-N 1 0 309.417 2.679 50 30 DFEARO C[C@H]([NH2+][C@@H](C)c1ccc(C#N)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000127495981 426069191 /nfs/dbraw/zinc/06/91/91/426069191.db2.gz CFZWKDUWJNDAGG-GJZGRUSLSA-N 1 0 324.428 2.940 50 30 DFEARO C[N@@H+]1C[C@H](Nc2ccc(C#N)cc2[N+](=O)[O-])[C@@H](c2ccccc2)C1 ZINC000108173543 426011993 /nfs/dbraw/zinc/01/19/93/426011993.db2.gz MFPUIRHQZITFOL-WBVHZDCISA-N 1 0 322.368 2.976 50 30 DFEARO CC[C@H](C)NC(=[NH2+])NCc1ccc(OCc2cccnc2)cc1 ZINC000072280458 426012098 /nfs/dbraw/zinc/01/20/98/426012098.db2.gz QGXDOEGTRFXOEG-AWEZNQCLSA-N 1 0 312.417 2.863 50 30 DFEARO CCS[C@@H]1CCCC[C@H]1[NH2+]CC(=O)N[C@](C)(C#N)C(C)C ZINC000108480691 426017891 /nfs/dbraw/zinc/01/78/91/426017891.db2.gz HWVRAEIZMFVBDQ-IIAWOOMASA-N 1 0 311.495 2.695 50 30 DFEARO N#Cc1ccc(C[NH2+][C@@H](Cn2cncn2)c2ccccc2)cc1 ZINC000077404558 426131958 /nfs/dbraw/zinc/13/19/58/426131958.db2.gz JZXCRVNGZYVIMK-SFHVURJKSA-N 1 0 303.369 2.681 50 30 DFEARO COCc1nccc([C@H]2CCC[N@H+](Cc3ccc(C#N)cc3)C2)n1 ZINC000089420458 426289789 /nfs/dbraw/zinc/28/97/89/426289789.db2.gz JCOCQTPXDQPQMH-KRWDZBQOSA-N 1 0 322.412 2.874 50 30 DFEARO Cn1cc(C#N)cc1C(=O)OC[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000089754982 426305718 /nfs/dbraw/zinc/30/57/18/426305718.db2.gz SETXLLFBIPPWRI-INIZCTEOSA-N 1 0 323.396 2.576 50 30 DFEARO C#CC[NH+]1CCC(C(=O)NCC2C3CC4CC(C3)CC2C4)CC1 ZINC000095979051 426381696 /nfs/dbraw/zinc/38/16/96/426381696.db2.gz YVVHHDKRNIDHCG-UHFFFAOYSA-N 1 0 314.473 2.520 50 30 DFEARO C#CC[NH+]1CCC(C(=O)N[C@H](CC)c2cc(F)ccc2F)CC1 ZINC000096419088 426419636 /nfs/dbraw/zinc/41/96/36/426419636.db2.gz FRRHQSUBBLUEFC-QGZVFWFLSA-N 1 0 320.383 2.877 50 30 DFEARO CC[NH+]=C(N[C@@H]1C[C@@H]1C)N(C)Cc1csc([C@@H](C)OC)n1 ZINC000097021554 426440276 /nfs/dbraw/zinc/44/02/76/426440276.db2.gz DSQMFQCEVTZCLS-DMDPSCGWSA-N 1 0 310.467 2.656 50 30 DFEARO COc1ccccc1N1CC[C@@H]([NH2+]Cc2cccc(C#N)c2)C1 ZINC000154417395 426440424 /nfs/dbraw/zinc/44/04/24/426440424.db2.gz ZLEFUXINXNNETR-QGZVFWFLSA-N 1 0 307.397 2.935 50 30 DFEARO C[N@@H+]1CCC[C@H]1CC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000097179416 426457375 /nfs/dbraw/zinc/45/73/75/426457375.db2.gz JORRFKFCYDVUNU-KRWDZBQOSA-N 1 0 311.429 2.555 50 30 DFEARO CCOC(=O)Nc1ccc(NC2CC[NH+](C)CC2)cc1C#N ZINC000097378082 426464934 /nfs/dbraw/zinc/46/49/34/426464934.db2.gz ITFFXVPVHGHCDK-UHFFFAOYSA-N 1 0 302.378 2.633 50 30 DFEARO CC1(C)CC(=O)C(=CNCCC[NH2+]C2CCCCC2)C(=O)C1 ZINC000100379480 426482071 /nfs/dbraw/zinc/48/20/71/426482071.db2.gz GZUUWDGQVHOJQJ-UHFFFAOYSA-N 1 0 306.450 2.731 50 30 DFEARO CC[N@@H+]1CCC[C@@H]1[C@H]1CCCN1C(=O)C1(C#N)CCCCC1 ZINC000249687684 427138158 /nfs/dbraw/zinc/13/81/58/427138158.db2.gz HNGXHOJJHNKIRU-HZPDHXFCSA-N 1 0 303.450 2.936 50 30 DFEARO C=C(C)CN(CC)C(=O)C[N@@H+]1CCC[C@H](c2ccncc2)C1 ZINC000253427512 427207478 /nfs/dbraw/zinc/20/74/78/427207478.db2.gz FURWJTKRSVTKDL-KRWDZBQOSA-N 1 0 301.434 2.686 50 30 DFEARO CCO[C@H]1C[C@@H]([NH2+]Cc2ccc(F)c(C#N)c2)C12CCOCC2 ZINC000286086045 427422291 /nfs/dbraw/zinc/42/22/91/427422291.db2.gz KIOLJPYDTPCSAV-SJORKVTESA-N 1 0 318.392 2.761 50 30 DFEARO CC1(C)C(c2ccc(Cl)cc2)[N+](=O)[C@@]2(CCCCC2=O)N1O ZINC000001830312 276099170 /nfs/dbraw/zinc/09/91/70/276099170.db2.gz LOTHFRPGBMKGEB-INIZCTEOSA-N 1 0 322.792 2.962 50 30 DFEARO CC(C)C[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 ZINC000004074009 278918148 /nfs/dbraw/zinc/91/81/48/278918148.db2.gz YUFQSWDIQSOHMA-AUTURXRWSA-N 1 0 321.461 2.759 50 30 DFEARO CCCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(C(C)C)cc2)n1 ZINC000013634040 521344116 /nfs/dbraw/zinc/34/41/16/521344116.db2.gz YBFSZVKEYSOFPD-UHFFFAOYSA-N 1 0 313.405 2.904 50 30 DFEARO C=CC[NH+]1CCC(NC(=O)N[C@@H]2CCCC[C@H]2SC)CC1 ZINC000095399916 185354141 /nfs/dbraw/zinc/35/41/41/185354141.db2.gz QDTQSKMZUAPDIA-HUUCEWRRSA-N 1 0 311.495 2.610 50 30 DFEARO CC[N@@H+]1C[C@@H](C)N(C(=O)Nc2ccc(F)cc2C#N)C[C@@H]1C ZINC000095452114 185369276 /nfs/dbraw/zinc/36/92/76/185369276.db2.gz HRKCZTRURVKKGY-NWDGAFQWSA-N 1 0 304.369 2.644 50 30 DFEARO N#Cc1ccc(OCCC[N@@H+]2CCC[C@H](c3cc[nH]n3)C2)cc1 ZINC000072270698 191094683 /nfs/dbraw/zinc/09/46/83/191094683.db2.gz OONBIZZJKBZBBI-INIZCTEOSA-N 1 0 310.401 2.930 50 30 DFEARO COc1ccc(-c2nc(C#N)c(NCCC[NH+](C)C)o2)cc1 ZINC000002371810 180921674 /nfs/dbraw/zinc/92/16/74/180921674.db2.gz AKCRAZBIXFVVHR-UHFFFAOYSA-N 1 0 300.362 2.585 50 30 DFEARO C=CCc1cc(Cl)ccc1OCCOCC[NH2+]CCOC ZINC000003003473 180976421 /nfs/dbraw/zinc/97/64/21/180976421.db2.gz PXWFRODRXFODDT-UHFFFAOYSA-N 1 0 313.825 2.700 50 30 DFEARO C[C@@H](NC(=O)C[n+]1cccc(Br)c1)c1ccccc1 ZINC000003301969 181002163 /nfs/dbraw/zinc/00/21/63/181002163.db2.gz HFKFPIBGRHYAPC-GFCCVEGCSA-O 1 0 320.210 2.614 50 30 DFEARO NC(=[NH2+])NN=Cc1ccc(OCc2ccccc2Cl)cc1 ZINC000005091449 181202342 /nfs/dbraw/zinc/20/23/42/181202342.db2.gz ABHCKRUQSBLDMN-DJKKODMXSA-N 1 0 302.765 2.526 50 30 DFEARO CCOc1ccc(-c2nc(C#N)c(NCCC[NH+](C)C)o2)cc1 ZINC000006595848 181359235 /nfs/dbraw/zinc/35/92/35/181359235.db2.gz SKLPAFRAJLVOAE-UHFFFAOYSA-N 1 0 314.389 2.976 50 30 DFEARO CN(C)C(=[NH+][C@H]1C[C@@H]1c1ccc(Br)cc1)N(C)C ZINC000170621547 399012527 /nfs/dbraw/zinc/01/25/27/399012527.db2.gz WUDKVJWTGIJSMA-OLZOCXBDSA-N 1 0 310.239 2.784 50 30 DFEARO COCCn1ccnc1[C@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000091587259 193076973 /nfs/dbraw/zinc/07/69/73/193076973.db2.gz UKUHIILVPNBVMZ-SFHVURJKSA-N 1 0 324.428 2.781 50 30 DFEARO N#Cc1c2c(sc1NC(=O)CC[NH+]1CCCCC1)CCC2 ZINC000022197382 182312840 /nfs/dbraw/zinc/31/28/40/182312840.db2.gz AMKRONPNFZQJGR-UHFFFAOYSA-N 1 0 303.431 2.923 50 30 DFEARO CO[C@@H]1CCC[C@@H]1[C@@H]1COCCN1Cc1ccccc1C#N ZINC000284655961 218118714 /nfs/dbraw/zinc/11/87/14/218118714.db2.gz NNNZOSUZYLFAJV-FGTMMUONSA-N 1 0 300.402 2.574 50 30 DFEARO CCn1cc(CC[NH+]2CCC(Oc3cccc(C#N)c3)CC2)cn1 ZINC000284849490 218205413 /nfs/dbraw/zinc/20/54/13/218205413.db2.gz CODWCZORKPHYNH-UHFFFAOYSA-N 1 0 324.428 2.861 50 30 DFEARO C#CC[NH+]1CCC(C(=O)N[C@H](c2ccccc2)C(F)(F)F)CC1 ZINC000058290647 184100806 /nfs/dbraw/zinc/10/08/06/184100806.db2.gz KMGMXSFSUYYXRW-OAHLLOKOSA-N 1 0 324.346 2.751 50 30 DFEARO N#Cc1ccc(-n2cccc2CN2[C@@H]3CC[C@H]2C[NH2+]CC3)cc1 ZINC000065372378 184330114 /nfs/dbraw/zinc/33/01/14/184330114.db2.gz HTVQSRAHVIIHMG-MSOLQXFVSA-N 1 0 306.413 2.675 50 30 DFEARO N#Cc1cccnc1NC[C@@H]1CC[N@H+](CCOc2ccccc2)C1 ZINC000065512246 184357487 /nfs/dbraw/zinc/35/74/87/184357487.db2.gz KZBGYIXCKJOPLH-INIZCTEOSA-N 1 0 322.412 2.766 50 30 DFEARO C=CCOc1ccc(C[NH2+][C@H]2CCc3ncnn3C2)cc1Cl ZINC000069491592 184519983 /nfs/dbraw/zinc/51/99/83/184519983.db2.gz QZMWFQLSRQHPTM-ZDUSSCGKSA-N 1 0 318.808 2.601 50 30 DFEARO [NH3+][C@@H]1CCCCC[C@H]1COS(=O)(=O)CC1CCCCC1 ZINC000095469488 257272214 /nfs/dbraw/zinc/27/22/14/257272214.db2.gz GRFCMBRQFHCRLF-LSDHHAIUSA-N 1 0 303.468 2.821 50 30 DFEARO C=CCn1c(SCc2coc(C)n2)nnc1C1CC[NH2+]CC1 ZINC000426651202 257244121 /nfs/dbraw/zinc/24/41/21/257244121.db2.gz CXZYKBLKQBDEHO-UHFFFAOYSA-N 1 0 319.434 2.520 50 30 DFEARO CC[N@@H+]1C[C@H](C)N(C(=O)Nc2ccc(F)cc2C#N)C[C@H]1C ZINC000252511529 257258497 /nfs/dbraw/zinc/25/84/97/257258497.db2.gz HRKCZTRURVKKGY-NEPJUHHUSA-N 1 0 304.369 2.644 50 30 DFEARO O=C(N[C@H]1CCCC2(C1)OCCO2)C1CC[NH+](C2CC2)CC1 ZINC000330032996 257260534 /nfs/dbraw/zinc/26/05/34/257260534.db2.gz VLBPSZJKYNIQTF-AWEZNQCLSA-N 1 0 308.422 2.503 50 30 DFEARO CC[N@@H+](CC#CCC(O)(c1ccccc1)c1ccccc1)CCO ZINC000001828322 257262721 /nfs/dbraw/zinc/26/27/21/257262721.db2.gz JKSHYQKBPYTQKP-UHFFFAOYSA-N 1 0 323.436 2.630 50 30 DFEARO CCCn1cc(C[N@@H+]2CC[C@H](n3ccc(NC(C)=O)n3)C2)cn1 ZINC000328631690 257263356 /nfs/dbraw/zinc/26/33/56/257263356.db2.gz RHYMVSNNCDTRMF-HNNXBMFYSA-N 1 0 316.409 2.545 50 30 DFEARO CC(=O)Nc1ccn([C@H]2CC[N@H+](CCc3csc(C)n3)C2)n1 ZINC000328621639 257264142 /nfs/dbraw/zinc/26/41/42/257264142.db2.gz HXSXBUAXOSDZSO-AWEZNQCLSA-N 1 0 319.434 2.745 50 30 DFEARO C[N@@H+]1CC[C@@H](CNC(=O)c2cccc(C#N)c2)[C@@H]1c1cccnc1 ZINC000328619939 257264347 /nfs/dbraw/zinc/26/43/47/257264347.db2.gz GMRKYUIPOKMDLC-ROUUACIJSA-N 1 0 320.396 2.951 50 30 DFEARO N#Cc1cccc(C[NH2+]Cc2ccc(N3CCOCC3)cc2)c1 ZINC000048367617 134752734 /nfs/dbraw/zinc/75/27/34/134752734.db2.gz ZIXDZGHWYGTZDN-UHFFFAOYSA-N 1 0 307.397 2.685 50 30 DFEARO CC[N@@H+]1CC[C@H](N(C)Cc2cn3ccccc3c2C#N)[C@@H](C)C1 ZINC000245416449 146067871 /nfs/dbraw/zinc/06/78/71/146067871.db2.gz FDLFSIDFLHYGSS-YJBOKZPZSA-N 1 0 310.445 2.973 50 30 DFEARO C=C(C)COc1cccc(C(=O)N2CC[N@@H+]3CCC[C@H]3C2)c1 ZINC000055099991 425891954 /nfs/dbraw/zinc/89/19/54/425891954.db2.gz NGFCZGYOPVDCLL-INIZCTEOSA-N 1 0 300.402 2.562 50 30 DFEARO C=CCC[C@@H](C[NH+]1CCCC1)Oc1ccc(C(=O)NCC)cn1 ZINC000067852473 425913884 /nfs/dbraw/zinc/91/38/84/425913884.db2.gz LQLUJXZZVDKAHB-INIZCTEOSA-N 1 0 317.433 2.641 50 30 DFEARO CC(=O)Nc1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1 ZINC000001596952 425582573 /nfs/dbraw/zinc/58/25/73/425582573.db2.gz BOUGZGLAGOOZSZ-UHFFFAOYSA-O 1 0 305.357 2.969 50 30 DFEARO COc1ccc2c(ccc[n+]2CC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000002532648 425594267 /nfs/dbraw/zinc/59/42/67/425594267.db2.gz WQPTXKSIUCNXFO-UHFFFAOYSA-N 1 0 323.328 2.927 50 30 DFEARO CC1(C)C(c2ccccc2)[N+](=O)[C@@]2(CCCCCC2=O)N1O ZINC000002855152 425605134 /nfs/dbraw/zinc/60/51/34/425605134.db2.gz JVYGCDHVCXPAQQ-KRWDZBQOSA-N 1 0 302.374 2.699 50 30 DFEARO Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N1CC[NH2+]CC1 ZINC000003043149 425608887 /nfs/dbraw/zinc/60/88/87/425608887.db2.gz OOQKOBOFTRVKTD-UHFFFAOYSA-N 1 0 302.193 2.671 50 30 DFEARO N#Cc1ccc(OCC[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000012534800 425729969 /nfs/dbraw/zinc/72/99/69/425729969.db2.gz XDXYXHANWTWCDM-UHFFFAOYSA-N 1 0 307.397 2.759 50 30 DFEARO COc1cccc(OC)c1OCC#CC[N@@H+]1CCC[C@H](C)C1 ZINC000016622401 425785802 /nfs/dbraw/zinc/78/58/02/425785802.db2.gz QXRLDLPSHVAYTH-HNNXBMFYSA-N 1 0 303.402 2.818 50 30 DFEARO CCc1nc(C#N)c(NC[C@H](c2ccc(OC)cc2)[NH+](C)C)o1 ZINC000027792995 425817846 /nfs/dbraw/zinc/81/78/46/425817846.db2.gz QPXPBRPQGQPNNB-OAHLLOKOSA-N 1 0 314.389 2.832 50 30 DFEARO N#Cc1ccc(C[NH2+]C[C@H](c2ccccc2)N2CCOCC2)cc1 ZINC000048709362 425877082 /nfs/dbraw/zinc/87/70/82/425877082.db2.gz TZCSGLPDQMTWKN-HXUWFJFHSA-N 1 0 321.424 2.721 50 30 DFEARO C[C@H]1CN(C(C)(C)C[NH2+]Cc2cccc(C#N)c2)C[C@H](C)O1 ZINC000048355081 425874868 /nfs/dbraw/zinc/87/48/68/425874868.db2.gz YLGHHAPXBNNILQ-GJZGRUSLSA-N 1 0 301.434 2.536 50 30 DFEARO C=C(Br)CNC(=O)c1cccc(C[NH+]2CCCC2)c1 ZINC000049450787 425879369 /nfs/dbraw/zinc/87/93/69/425879369.db2.gz SIIGQFIPRHLACE-UHFFFAOYSA-N 1 0 323.234 2.921 50 30 DFEARO C[C@H]1C[N@H+](Cc2ccccn2)CC[C@H]1Nc1ncccc1C#N ZINC000106930621 425981073 /nfs/dbraw/zinc/98/10/73/425981073.db2.gz XGGQGEOVFNGGCF-WMLDXEAASA-N 1 0 307.401 2.671 50 30 DFEARO C#CCOC[C@H](O)C[N@H+](Cc1cc(C)ccc1C)[C@H](C)CC ZINC000104973586 425966754 /nfs/dbraw/zinc/96/67/54/425966754.db2.gz PLDYFGMLDNSNLT-IEBWSBKVSA-N 1 0 303.446 2.915 50 30 DFEARO COc1ccc(NC(=[NH2+])NCc2ccc(F)c(F)c2)cc1OC ZINC000072272435 426012191 /nfs/dbraw/zinc/01/21/91/426012191.db2.gz MOKAFKDNHJVPPM-UHFFFAOYSA-N 1 0 321.327 2.909 50 30 DFEARO C=CCC[C@H](C[NH+]1CCSCC1)Oc1cccc(C#N)n1 ZINC000072438176 426015890 /nfs/dbraw/zinc/01/58/90/426015890.db2.gz NQRRWIIZZROPRJ-OAHLLOKOSA-N 1 0 303.431 2.716 50 30 DFEARO Cc1c(C[NH+]2CCC([C@H](O)CC(C)C)CC2)cc(C#N)n1C ZINC000077440208 426134017 /nfs/dbraw/zinc/13/40/17/426134017.db2.gz AMGSMDDTNVBYFN-GOSISDBHSA-N 1 0 303.450 2.824 50 30 DFEARO Cc1c(C[NH+]2CCC([C@@H](O)CC(C)C)CC2)cc(C#N)n1C ZINC000077440209 426134450 /nfs/dbraw/zinc/13/44/50/426134450.db2.gz AMGSMDDTNVBYFN-SFHVURJKSA-N 1 0 303.450 2.824 50 30 DFEARO C[N@H+](CCCCC#N)C[C@H](c1cccs1)N1CCOCC1 ZINC000075603885 426077946 /nfs/dbraw/zinc/07/79/46/426077946.db2.gz SBAPMYXEMPQNAB-OAHLLOKOSA-N 1 0 307.463 2.747 50 30 DFEARO N#Cc1ccncc1NCc1ccccc1C[N@H+]1CCC[C@H]1CO ZINC000170614936 426140630 /nfs/dbraw/zinc/14/06/30/426140630.db2.gz IZOPXMLSFASPMT-SFHVURJKSA-N 1 0 322.412 2.522 50 30 DFEARO COCc1nccc([C@@H]2CCC[N@H+](Cc3ccc(C#N)cc3)C2)n1 ZINC000089420457 426289961 /nfs/dbraw/zinc/28/99/61/426289961.db2.gz JCOCQTPXDQPQMH-QGZVFWFLSA-N 1 0 322.412 2.874 50 30 DFEARO N#Cc1cccc(C[N@@H+]2CCC[C@@H](c3nncn3C3CC3)C2)c1 ZINC000152466987 426344874 /nfs/dbraw/zinc/34/48/74/426344874.db2.gz XSLKXXROAPGVFG-MRXNPFEDSA-N 1 0 307.401 2.864 50 30 DFEARO N#Cc1ccccc1C(=O)N1C[C@H]2CC[C@H](C[N@H+]2CC2CCC2)C1 ZINC000095388380 426371577 /nfs/dbraw/zinc/37/15/77/426371577.db2.gz FBDXLXKOQPMWSH-SJLPKXTDSA-N 1 0 323.440 2.895 50 30 DFEARO COc1ccc(NC(=[NH2+])SCc2cc(OC)ccn2)cc1 ZINC000096234767 426411310 /nfs/dbraw/zinc/41/13/10/426411310.db2.gz RUELSDCNHKVGLQ-UHFFFAOYSA-N 1 0 303.387 2.978 50 30 DFEARO C#CC[NH+]1CCC(C(=O)N[C@@H](CC)c2cc(F)ccc2F)CC1 ZINC000096419087 426419728 /nfs/dbraw/zinc/41/97/28/426419728.db2.gz FRRHQSUBBLUEFC-KRWDZBQOSA-N 1 0 320.383 2.877 50 30 DFEARO N#CCNC(=O)C[NH2+][C@@H](c1cccc(Cl)c1)C1CCCC1 ZINC000096492194 426435516 /nfs/dbraw/zinc/43/55/16/426435516.db2.gz CDKYPEVYNCBFNT-MRXNPFEDSA-N 1 0 305.809 2.801 50 30 DFEARO C[C@H]1CC[C@@H](CO)C[N@@H+]1Cc1ccc(C#N)cc1Br ZINC000096496436 426437425 /nfs/dbraw/zinc/43/74/25/426437425.db2.gz IVZCBADXBDQNET-WCQYABFASA-N 1 0 323.234 2.914 50 30 DFEARO C[C@H]([NH2+]C[C@H]1CCCN(c2ncccn2)C1)c1cccc(C#N)c1 ZINC000097034834 426442104 /nfs/dbraw/zinc/44/21/04/426442104.db2.gz FZIWSUFFXOKLIY-DOTOQJQBSA-N 1 0 321.428 2.915 50 30 DFEARO CC[NH+](CC)CCCNC(C)=C1C(=O)c2ccccc2C1=O ZINC000100558477 426482774 /nfs/dbraw/zinc/48/27/74/426482774.db2.gz ZBGNVQJXNLBVMQ-UHFFFAOYSA-N 1 0 300.402 2.661 50 30 DFEARO N#Cc1ccc(NC(=O)CC[N@@H+]2CCO[C@H]3CCCC[C@H]32)cc1 ZINC000230126812 426643725 /nfs/dbraw/zinc/64/37/25/426643725.db2.gz KIQHAFVFARPDCO-SJORKVTESA-N 1 0 313.401 2.530 50 30 DFEARO N#C[C@@H]1CCCN(CCC(=O)NCc2cccc(Cl)c2)C1 ZINC000244872948 426728085 /nfs/dbraw/zinc/72/80/85/426728085.db2.gz WHJXOLWZKAIYNP-AWEZNQCLSA-N 1 0 305.809 2.582 50 30 DFEARO C[C@@H]1CCCN(c2ccc(C#N)cc2Br)[C@H]1C[NH3+] ZINC000251583194 271266313 /nfs/dbraw/zinc/26/63/13/271266313.db2.gz BBFYVJYRAQKWOC-YGRLFVJLSA-N 1 0 308.223 2.884 50 30 DFEARO CCS[C@H]1CCCC[C@@H]1[NH2+]CC(=O)NC1(C#N)CCCCC1 ZINC000097165599 332193827 /nfs/dbraw/zinc/19/38/27/332193827.db2.gz WVTFAEPDFYUJPO-GJZGRUSLSA-N 1 0 323.506 2.983 50 30 DFEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccc(F)cc1F)[C@H](C)CC ZINC000036104158 518302659 /nfs/dbraw/zinc/30/26/59/518302659.db2.gz PTPIWXXXWKNMNX-CJNGLKHVSA-N 1 0 311.372 2.576 50 30 DFEARO C[NH+]=C(NCCc1ncc(C)s1)N[C@H](C)c1ccc(C)o1 ZINC000089018400 518570080 /nfs/dbraw/zinc/57/00/80/518570080.db2.gz JSKNLFKBVCSHAO-GFCCVEGCSA-N 1 0 306.435 2.822 50 30 DFEARO C=CCC[C@@H](O)C[N@@H+](CCCOC)Cc1ccc(OC)cc1 ZINC000036095226 518715905 /nfs/dbraw/zinc/71/59/05/518715905.db2.gz PJYDREJVUNFCEQ-QGZVFWFLSA-N 1 0 307.434 2.861 50 30 DFEARO C=CCN(Cc1ccc(C)s1)C(=O)[C@@H]([NH3+])Cc1cscn1 ZINC000055392782 518777804 /nfs/dbraw/zinc/77/78/04/518777804.db2.gz FPRLKXLXJAFARC-AWEZNQCLSA-N 1 0 321.471 2.598 50 30 DFEARO C[N@H+](CCCc1ccccc1)CC(=O)NC1(C#N)CCCCC1 ZINC000040105855 522797919 /nfs/dbraw/zinc/79/79/19/522797919.db2.gz HJRWFICRGRAWFE-UHFFFAOYSA-N 1 0 313.445 2.894 50 30 DFEARO COc1ccc(CC(=[NH2+])NOC(=O)C=Cc2ccccc2)cc1 ZINC000004576246 523865535 /nfs/dbraw/zinc/86/55/35/523865535.db2.gz QQKYDSCTHQVDCJ-FMIVXFBMSA-N 1 0 310.353 2.767 50 30 DFEARO C[C@H](c1cccnc1)[N@@H+]1CCCN(c2ncccc2C#N)CC1 ZINC000066437880 398377160 /nfs/dbraw/zinc/37/71/60/398377160.db2.gz FAFUTSAAAQRNBW-OAHLLOKOSA-N 1 0 307.401 2.622 50 30 DFEARO C[NH+](C)CCN(Cc1ccco1)c1ccc(Cl)c(C#N)n1 ZINC000095413858 185358186 /nfs/dbraw/zinc/35/81/86/185358186.db2.gz SGMHIMZMKDAKPW-UHFFFAOYSA-N 1 0 304.781 2.768 50 30 DFEARO C#CCC[NH+]1CCN(Cc2cc(=O)oc3cc(C)c(C)cc23)CC1 ZINC000095446705 185367694 /nfs/dbraw/zinc/36/76/94/185367694.db2.gz UCRHWHAGOSLDSQ-UHFFFAOYSA-N 1 0 324.424 2.551 50 30 DFEARO N#C[C@H](NC(=O)[C@@H](C1CC1)[NH+]1CCCC1)c1ccc(Cl)cc1 ZINC000097135180 185413564 /nfs/dbraw/zinc/41/35/64/185413564.db2.gz YVXFATJFMFVVSO-JKSUJKDBSA-N 1 0 317.820 2.895 50 30 DFEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(O)cc21 ZINC000035899399 398552001 /nfs/dbraw/zinc/55/20/01/398552001.db2.gz VJFMSYZSFUWQPZ-SPWGLZBTSA-N 1 0 310.397 2.870 50 30 DFEARO N#Cc1ccc(OCCC[N@@H+]2CCC[C@@H](c3cc[nH]n3)C2)cc1 ZINC000072270699 191093909 /nfs/dbraw/zinc/09/39/09/191093909.db2.gz OONBIZZJKBZBBI-MRXNPFEDSA-N 1 0 310.401 2.930 50 30 DFEARO N#Cc1cc(Cl)ccc1C[N@H+]1CCC[C@@H]1[C@@H]1COCC[C@@H]1O ZINC000225631493 186285221 /nfs/dbraw/zinc/28/52/21/186285221.db2.gz KKHXPZVIOOHKJR-BBWFWOEESA-N 1 0 320.820 2.573 50 30 DFEARO CCC[N@H+](C)C[C@H]1CCN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000072304800 191116573 /nfs/dbraw/zinc/11/65/73/191116573.db2.gz MCCDZOGYKIEDPT-OAHLLOKOSA-N 1 0 300.406 2.754 50 30 DFEARO N#Cc1ccc(C[C@@H]2CC[C@H](C[NH+]3CCSCC3)O2)cc1 ZINC000072423043 191158421 /nfs/dbraw/zinc/15/84/21/191158421.db2.gz WETUSUDLBVQGTI-DLBZAZTESA-N 1 0 302.443 2.697 50 30 DFEARO CCc1cc[n+](CC(=O)Nc2ccc(Br)cc2)cc1 ZINC000003468492 181024581 /nfs/dbraw/zinc/02/45/81/181024581.db2.gz ARTNZXGNKKETDZ-UHFFFAOYSA-O 1 0 320.210 2.938 50 30 DFEARO N#Cc1ccc(C[NH+]2CCC3(CCC(=O)N(C4CC4)C3)CC2)cc1 ZINC000091895793 193124403 /nfs/dbraw/zinc/12/44/03/193124403.db2.gz HQJPDDDSCPHTTL-UHFFFAOYSA-N 1 0 323.440 2.925 50 30 DFEARO Cc1nc(NC(=[NH2+])Nc2cccc3ccccc32)[nH]c(=O)c1C ZINC000017122382 182076131 /nfs/dbraw/zinc/07/61/31/182076131.db2.gz RBOSAQKLRDQIBW-UHFFFAOYSA-N 1 0 307.357 2.598 50 30 DFEARO CC(C)n1cc([C@@H]2C[N@H+](Cc3cccc(C#N)c3)C[C@H]2CO)cn1 ZINC000284696857 218137609 /nfs/dbraw/zinc/13/76/09/218137609.db2.gz SXHYSADZOBYDMV-OALUTQOASA-N 1 0 324.428 2.544 50 30 DFEARO C=CCn1cc(C[NH2+]Cc2cnn(Cc3ccccc3)c2)c(C)n1 ZINC000055060865 542453044 /nfs/dbraw/zinc/45/30/44/542453044.db2.gz VDLCWTDAZBNBNT-UHFFFAOYSA-N 1 0 321.428 2.912 50 30 DFEARO [NH2+]=C(NCCOc1ncc(Cl)cc1Cl)N1CCCCC1 ZINC000095966465 256550106 /nfs/dbraw/zinc/55/01/06/256550106.db2.gz GJRLJJDPSWTMHD-UHFFFAOYSA-N 1 0 317.220 2.568 50 30 DFEARO CC[N@H+](CC(=O)NC[C@@H]1CC[NH+](C)[C@H]1c1cccnc1)C1CC1 ZINC000328637986 257263310 /nfs/dbraw/zinc/26/33/10/257263310.db2.gz WFHSFJPIJBSIPR-YJBOKZPZSA-N 1 0 316.449 2.515 50 30 DFEARO CC(=O)Nc1ccn([C@H]2CC[N@H+](CCOc3ccccc3)C2)n1 ZINC000328631081 257263438 /nfs/dbraw/zinc/26/34/38/257263438.db2.gz QOGMACVIGXAEDD-HNNXBMFYSA-N 1 0 314.389 2.817 50 30 DFEARO CC[C@H](C)OCC(=O)NC[C@@H]1CC[N@H+](C)[C@H]1c1cccnc1 ZINC000328635715 257263670 /nfs/dbraw/zinc/26/36/70/257263670.db2.gz UXPRGRLYGQTHJS-QRTARXTBSA-N 1 0 305.422 2.846 50 30 DFEARO C[C@H](O)CNC(=O)[C@@]12CCC[C@@H]1C[N@H+](Cc1ccccc1)C2 ZINC000328603450 257264942 /nfs/dbraw/zinc/26/49/42/257264942.db2.gz GAROLWUUAJIYMH-YXJHDRRASA-N 1 0 302.418 2.626 50 30 DFEARO C[C@@H](C(=O)NC1CCCC1)[NH+]1CCC(Cc2ncc[nH]2)CC1 ZINC000328592323 257265351 /nfs/dbraw/zinc/26/53/51/257265351.db2.gz BHSYOKGCIAKUCF-ZDUSSCGKSA-N 1 0 304.438 2.952 50 30 DFEARO O=C(N[C@@H](CO)C[NH+]1CCCCC1)C1CCC(F)(F)CC1 ZINC000328591704 257265713 /nfs/dbraw/zinc/26/57/13/257265713.db2.gz UUQJHYXJDZCOLY-CYBMUJFWSA-N 1 0 304.381 2.615 50 30 DFEARO Cc1ccc(C2[N+](=O)[C@]3(CCCCC3=O)N(O)C2(C)C)cc1 ZINC000001746518 292090471 /nfs/dbraw/zinc/09/04/71/292090471.db2.gz VZOBEMZKLQZTSU-QGZVFWFLSA-N 1 0 302.374 2.617 50 30 DFEARO Cc1noc([C@H]2CCC[N@H+](CCOc3cccc(C#N)c3)C2)n1 ZINC000052863670 425886056 /nfs/dbraw/zinc/88/60/56/425886056.db2.gz ZJRUKVLZAFOYMJ-HNNXBMFYSA-N 1 0 312.373 2.508 50 30 DFEARO C[N@H+](Cc1ccc(C#N)cc1F)[C@H](CC(N)=O)c1ccccc1 ZINC000390833889 543307690 /nfs/dbraw/zinc/30/76/90/543307690.db2.gz ONEDFHQYUHMBQI-QGZVFWFLSA-N 1 0 311.360 2.746 50 30 DFEARO C=CCNc1ccccc1C(=O)N(C)C[C@@H]1CCCC[N@@H+]1C ZINC000055131528 425891948 /nfs/dbraw/zinc/89/19/48/425891948.db2.gz CKTYEEPGPYWMQM-HNNXBMFYSA-N 1 0 301.434 2.841 50 30 DFEARO CC1(C#N)CC[NH+]([C@@H]2CCC(=O)N(Cc3ccccc3)C2)CC1 ZINC000670437465 544040208 /nfs/dbraw/zinc/04/02/08/544040208.db2.gz ZLHYJRNKWHOVSS-QGZVFWFLSA-N 1 0 311.429 2.803 50 30 DFEARO Cc1c(CN(C)C[C@@H]2CC[N@@H+](CC(C)C)C2)cc(C#N)n1C ZINC000670440833 544041170 /nfs/dbraw/zinc/04/11/70/544041170.db2.gz USIHMTOHPNLPAW-INIZCTEOSA-N 1 0 302.466 2.615 50 30 DFEARO CC(C)c1ccc(C#N)c(NCC2([NH+](C)C)CCN(C)CC2)n1 ZINC000670456944 544043228 /nfs/dbraw/zinc/04/32/28/544043228.db2.gz WBLCVTZMHVBTOL-UHFFFAOYSA-N 1 0 315.465 2.515 50 30 DFEARO CC[NH+]1CCN(c2ccc(Nc3ccc(C#N)cn3)cc2)CC1 ZINC000057882548 425897238 /nfs/dbraw/zinc/89/72/38/425897238.db2.gz KZXHMDZEKLFLQK-UHFFFAOYSA-N 1 0 307.401 2.839 50 30 DFEARO C=CCN(Cc1ccccn1)c1cc(C2CC[NH2+]CC2)ncn1 ZINC000067434080 425910324 /nfs/dbraw/zinc/91/03/24/425910324.db2.gz LJRNVAMDJFATQY-UHFFFAOYSA-N 1 0 309.417 2.531 50 30 DFEARO C=C(C)C(C)(C)C(=O)NC[C@H]1CCC[N@@H+](C2CCN(C)CC2)C1 ZINC000067895792 425914742 /nfs/dbraw/zinc/91/47/42/425914742.db2.gz FIIPDOGKTKJKSD-MRXNPFEDSA-N 1 0 321.509 2.511 50 30 DFEARO C=CCOc1ccc(Br)cc1C[NH2+]C(C)(C)CO ZINC000002861389 425604949 /nfs/dbraw/zinc/60/49/49/425604949.db2.gz AHDQOWDZFHOSJK-UHFFFAOYSA-N 1 0 314.223 2.874 50 30 DFEARO CC(C)[NH2+]C[C@H](O)CON=C1c2ccccc2-c2ccccc21 ZINC000005553931 425625230 /nfs/dbraw/zinc/62/52/30/425625230.db2.gz OEGWPRNLYDDOKP-AWEZNQCLSA-N 1 0 310.397 2.795 50 30 DFEARO C/C(=N\OCC[NH+]1CCCCC1)[C@H]1COc2ccccc2O1 ZINC000012343336 425724007 /nfs/dbraw/zinc/72/40/07/425724007.db2.gz CRHBKGBQUXESLW-SOGDLCAJSA-N 1 0 304.390 2.705 50 30 DFEARO C#CC(C)(C)OC[C@@H](O)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000012381124 425725962 /nfs/dbraw/zinc/72/59/62/425725962.db2.gz CLQPIENHZHUQLM-IBGZPJMESA-N 1 0 315.457 2.730 50 30 DFEARO CC(=O)O[C@@H](C)CC#CC[N@@H+]1CCC[C@@H](c2cccnc2)C1 ZINC000015276560 425780935 /nfs/dbraw/zinc/78/09/35/425780935.db2.gz MNPCGWBLPYYWKD-MAUKXSAKSA-N 1 0 300.402 2.606 50 30 DFEARO C#CC[N@@H+](Cc1ccc(C(=O)NCC(F)(F)F)cc1)C1CC1 ZINC000045943640 425863556 /nfs/dbraw/zinc/86/35/56/425863556.db2.gz QJHNISHDRAYLMY-UHFFFAOYSA-N 1 0 310.319 2.576 50 30 DFEARO CCc1nc(C#N)c(NC[C@@H](c2ccc(OC)cc2)[NH+](C)C)o1 ZINC000027792998 425818295 /nfs/dbraw/zinc/81/82/95/425818295.db2.gz QPXPBRPQGQPNNB-HNNXBMFYSA-N 1 0 314.389 2.832 50 30 DFEARO CCc1nc(C#N)c(NC[C@@H](c2ccccc2OC)[NH+](C)C)o1 ZINC000027664463 425818310 /nfs/dbraw/zinc/81/83/10/425818310.db2.gz LTDXWZYSZIGLHM-AWEZNQCLSA-N 1 0 314.389 2.832 50 30 DFEARO CC(C)[C@H](C)NC(=O)C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000069418735 425938475 /nfs/dbraw/zinc/93/84/75/425938475.db2.gz HXCGJMDKNAHEOE-HNNXBMFYSA-N 1 0 313.445 2.931 50 30 DFEARO CC(C)Oc1cccc(CNC(=[NH2+])NCCc2ccccn2)c1 ZINC000071847228 425994183 /nfs/dbraw/zinc/99/41/83/425994183.db2.gz PLJXFGWRQQIIID-UHFFFAOYSA-N 1 0 312.417 2.516 50 30 DFEARO CC[C@H](C)[C@@H](C)[N@H+](CC(=O)N(CCC#N)CCC#N)C1CC1 ZINC000069484261 425941702 /nfs/dbraw/zinc/94/17/02/425941702.db2.gz AHCIFKKENZLTDD-LSDHHAIUSA-N 1 0 304.438 2.541 50 30 DFEARO N#Cc1ccc(OC[C@@H](O)C[N@@H+]2CC[C@@H](c3ccccc3)C2)cc1 ZINC000069519897 425944421 /nfs/dbraw/zinc/94/44/21/425944421.db2.gz GFSBHAKNBLJFIT-MOPGFXCFSA-N 1 0 322.408 2.787 50 30 DFEARO C=C(Cl)C[N@H+]1CCC[C@@H]([C@@H](C)NC(=O)NC(C)(C)C)C1 ZINC000071915924 426004638 /nfs/dbraw/zinc/00/46/38/426004638.db2.gz BUHBIWCJLCVYGB-CHWSQXEVSA-N 1 0 301.862 2.937 50 30 DFEARO O=C(C[N@@H+]1CC[C@@H](c2ccccc2)C1)NCC#Cc1ccccc1 ZINC000069701470 425953879 /nfs/dbraw/zinc/95/38/79/425953879.db2.gz GMZRDICVCGQQQK-HXUWFJFHSA-N 1 0 318.420 2.644 50 30 DFEARO C[N@@H+]1CCC[C@@H](CNc2nccnc2C#N)[C@H]1c1ccccc1 ZINC000108079699 426009699 /nfs/dbraw/zinc/00/96/99/426009699.db2.gz JSCGZYBYJPYEGO-DOTOQJQBSA-N 1 0 307.401 2.843 50 30 DFEARO C=CCC[C@H](C[NH+]1CCSCC1)Oc1ncc(CC)cn1 ZINC000072425203 426016082 /nfs/dbraw/zinc/01/60/82/426016082.db2.gz DLZSOYHYZYTOAQ-OAHLLOKOSA-N 1 0 307.463 2.801 50 30 DFEARO CC[C@H](C)[NH+]1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000170637845 426141803 /nfs/dbraw/zinc/14/18/03/426141803.db2.gz CWUHXFRIPZQQLD-LBPRGKRZSA-N 1 0 300.362 2.727 50 30 DFEARO N#Cc1cccc(C[NH2+]CCc2cc(F)cc3c2OCOC3)c1 ZINC000078552747 426174564 /nfs/dbraw/zinc/17/45/64/426174564.db2.gz BLORVWDSPXCUJA-UHFFFAOYSA-N 1 0 312.344 2.896 50 30 DFEARO COCc1nccc([C@@H]2CCC[N@H+](Cc3cccc(C#N)c3)C2)n1 ZINC000089420463 426290658 /nfs/dbraw/zinc/29/06/58/426290658.db2.gz XUWYMMVNNUCNCR-QGZVFWFLSA-N 1 0 322.412 2.874 50 30 DFEARO C[C@H]([NH2+]Cc1ccnc(-n2ccnc2)c1)c1cccc(C#N)c1 ZINC000095987837 426383543 /nfs/dbraw/zinc/38/35/43/426383543.db2.gz KECACXHFWSZDCQ-AWEZNQCLSA-N 1 0 303.369 2.990 50 30 DFEARO Cn1cc(C[N@@H+]2CCC[C@H](CCO)C2)c(-c2ccc(C#N)cc2)n1 ZINC000095995505 426385993 /nfs/dbraw/zinc/38/59/93/426385993.db2.gz OMABYVKMPGEQAZ-MRXNPFEDSA-N 1 0 324.428 2.553 50 30 DFEARO N#Cc1ccc(N2CC[NH+](C[C@H]3CCCO3)CC2)cc1Cl ZINC000096453185 426429934 /nfs/dbraw/zinc/42/99/34/426429934.db2.gz FXUUEVBNYQIQIA-OAHLLOKOSA-N 1 0 305.809 2.513 50 30 DFEARO CC[N@@H+](Cc1cn(C)nc1-c1ccc(C#N)cc1)C[C@H]1CCOC1 ZINC000096497161 426437082 /nfs/dbraw/zinc/43/70/82/426437082.db2.gz PFVFNYBXMBXXID-MRXNPFEDSA-N 1 0 324.428 2.817 50 30 DFEARO Cc1cccc(NC[C@H]2CCN(c3nnc(C)c(C)c3C#N)C2)[nH+]1 ZINC000097201010 426459367 /nfs/dbraw/zinc/45/93/67/426459367.db2.gz JQZGJXLWKBZMHS-OAHLLOKOSA-N 1 0 322.416 2.607 50 30 DFEARO COc1cccc([C@H]2C[C@@H](O)CN2Cc2ccccc2C#N)c1 ZINC000225728402 426610200 /nfs/dbraw/zinc/61/02/00/426610200.db2.gz QDIDLWMTRPKQMY-IEBWSBKVSA-N 1 0 308.381 2.875 50 30 DFEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CC[C@@H](c3ccccc3)C2)cc1 ZINC000229720670 426639461 /nfs/dbraw/zinc/63/94/61/426639461.db2.gz GFSBHAKNBLJFIT-RTBURBONSA-N 1 0 322.408 2.787 50 30 DFEARO CC(=O)N(C[C@H]1CCC[N@@H+]1Cc1ccc(C#N)cc1F)C1CC1 ZINC000275735559 426909333 /nfs/dbraw/zinc/90/93/33/426909333.db2.gz PHQSZMIUPUBACS-QGZVFWFLSA-N 1 0 315.392 2.673 50 30 DFEARO CC[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(=O)C1(C#N)CCCCC1 ZINC000249687687 427138531 /nfs/dbraw/zinc/13/85/31/427138531.db2.gz HNGXHOJJHNKIRU-JKSUJKDBSA-N 1 0 303.450 2.936 50 30 DFEARO CC(C)[C@](C)(C#N)NC(=O)C[NH2+][C@H]1CCC[C@@H]1c1ccccc1 ZINC000097103538 280503726 /nfs/dbraw/zinc/50/37/26/280503726.db2.gz FURCEIDBIVWQCG-AOIWGVFYSA-N 1 0 313.445 2.967 50 30 DFEARO CC1(C)C(c2ccc(Cl)cc2)[N+](=O)[C@]2(CCCCC2=O)N1O ZINC000001830310 280888971 /nfs/dbraw/zinc/88/89/71/280888971.db2.gz LOTHFRPGBMKGEB-MRXNPFEDSA-N 1 0 322.792 2.962 50 30 DFEARO CN(CCC#N)C(=O)CC[N@@H+]1CCC[C@@H]1c1cccc(F)c1 ZINC000089340310 332066714 /nfs/dbraw/zinc/06/67/14/332066714.db2.gz YGSPKDLYMKTCNC-MRXNPFEDSA-N 1 0 303.381 2.725 50 30 DFEARO CC(C)[C@@](C)(C#N)NC(=O)C[NH2+]C1(c2cccc(Cl)c2)CC1 ZINC000097230701 337382311 /nfs/dbraw/zinc/38/23/11/337382311.db2.gz JTABGXABLMZPIM-MRXNPFEDSA-N 1 0 319.836 2.973 50 30 DFEARO C#CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1cccc(C)c1 ZINC000036100776 518296639 /nfs/dbraw/zinc/29/66/39/518296639.db2.gz QZJPUEOHDOYBCB-IBGZPJMESA-N 1 0 303.446 2.854 50 30 DFEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1cccc(C)c1 ZINC000036098694 518305283 /nfs/dbraw/zinc/30/52/83/518305283.db2.gz FMZMIEXWMHNVGR-SFHVURJKSA-N 1 0 313.397 2.601 50 30 DFEARO C=CCc1c(C)[nH+]c(N)nc1NCCc1c(C)nn(CC)c1C ZINC000095358484 519120759 /nfs/dbraw/zinc/12/07/59/519120759.db2.gz JUFVSZWJXNZALD-UHFFFAOYSA-N 1 0 314.437 2.584 50 30 DFEARO COc1ccc(C(=[NH2+])NOC(=O)CSc2ccccc2)cc1 ZINC000004985992 523367660 /nfs/dbraw/zinc/36/76/60/523367660.db2.gz AXIYCFYPYAVROC-UHFFFAOYSA-N 1 0 316.382 2.651 50 30 DFEARO Cc1ccc(C(=O)Nc2cccc(CNC(=[NH2+])NC3CC3)c2)cc1 ZINC000058404646 526225608 /nfs/dbraw/zinc/22/56/08/526225608.db2.gz WWRKBAKCODQGGC-UHFFFAOYSA-N 1 0 322.412 2.814 50 30 DFEARO N#CCSCCC[NH+]1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000088523953 526477963 /nfs/dbraw/zinc/47/79/63/526477963.db2.gz PETAMFZZZVCXAU-KRWDZBQOSA-N 1 0 314.458 2.516 50 30 DFEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1Cc1cccc(-n2cccn2)c1 ZINC000299778698 526663383 /nfs/dbraw/zinc/66/33/83/526663383.db2.gz SIUFRPRYWGJYKZ-QGZVFWFLSA-N 1 0 324.428 2.529 50 30 DFEARO N#Cc1ccc(OC[C@H](O)C[NH2+]CCC2=CCCCC2)cc1 ZINC000007063730 526677472 /nfs/dbraw/zinc/67/74/72/526677472.db2.gz QYHAQZSDRZWBOP-QGZVFWFLSA-N 1 0 300.402 2.778 50 30 DFEARO [NH2+]=C(NCc1ccco1)NC[C@H](c1ccco1)N1CCCCC1 ZINC000058162925 526805531 /nfs/dbraw/zinc/80/55/31/526805531.db2.gz QWOJXHPGYZXSAK-OAHLLOKOSA-N 1 0 316.405 2.504 50 30 DFEARO