smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOc1ccc(C[N@H+](C)CC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000006911020 862393822 /nfs/dbraw/zinc/39/38/22/862393822.db2.gz OPLDMTKUYFEFAH-UHFFFAOYSA-N 1 2 381.501 3.744 50 30 GHEALO C=CCOc1ccc(C[N@@H+](C)CC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000006911020 862393842 /nfs/dbraw/zinc/39/38/42/862393842.db2.gz OPLDMTKUYFEFAH-UHFFFAOYSA-N 1 2 381.501 3.744 50 30 GHEALO CC[NH+]1CCN(c2ccc(C(=O)/C=C\c3ccc(O)c(OC)c3)cc2F)CC1 ZINC000097992494 916049663 /nfs/dbraw/zinc/04/96/63/916049663.db2.gz BRMDKUGTESDXQP-YWEYNIOJSA-N 1 2 384.451 3.578 50 30 GHEALO C[C@@H](Oc1ccc(C#N)cc1)C(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000036883768 204343282 /nfs/dbraw/zinc/34/32/82/204343282.db2.gz IOWYESDIZWHBJY-AUUYWEPGSA-N 1 2 394.862 3.618 50 30 GHEALO CC1CCC(NC(=O)CO[NH+]=C(N)c2ccc(OCc3ccccc3)cc2)CC1 ZINC000060100286 520947858 /nfs/dbraw/zinc/94/78/58/520947858.db2.gz ZMFCWHOZARAPKN-UHFFFAOYSA-N 1 2 395.503 3.597 50 30 GHEALO NC(=[NH+]OCc1cc(-c2ccccc2)on1)c1ccc(N2CCCCC2)nc1 ZINC000058368490 570729312 /nfs/dbraw/zinc/72/93/12/570729312.db2.gz CIAUTQAPSLFANM-UHFFFAOYSA-N 1 2 377.448 3.564 50 30 GHEALO COc1ccc(OC)c(/C=C2\Oc3c(c(C)cc(O)c3C[NH+]3CCCC3)C2=O)c1 ZINC000020573085 860610472 /nfs/dbraw/zinc/61/04/72/860610472.db2.gz NMIYBOUIHHIEQB-NDENLUEZSA-N 1 2 395.455 3.930 50 30 GHEALO C=CC[N@@H+](CC(=O)NC(=O)Nc1ccc(OC)cc1)Cc1ccc(Cl)s1 ZINC000018939468 518756192 /nfs/dbraw/zinc/75/61/92/518756192.db2.gz HVBVHORHPQSVSI-UHFFFAOYSA-N 1 2 393.896 3.746 50 30 GHEALO C=CC[N@H+](CC(=O)NC(=O)Nc1ccc(OC)cc1)Cc1ccc(Cl)s1 ZINC000018939468 518756202 /nfs/dbraw/zinc/75/62/02/518756202.db2.gz HVBVHORHPQSVSI-UHFFFAOYSA-N 1 2 393.896 3.746 50 30 GHEALO C#CC[N@H+]1CCCC[C@H]1C(=O)N[C@H](C)c1sc(-c2ccccc2F)nc1C ZINC000072284847 570970932 /nfs/dbraw/zinc/97/09/32/570970932.db2.gz FLRKONFLBFSADV-KDOFPFPSSA-N 1 2 385.508 3.923 50 30 GHEALO C#CC[N@@H+]1CCCC[C@H]1C(=O)N[C@H](C)c1sc(-c2ccccc2F)nc1C ZINC000072284847 570970934 /nfs/dbraw/zinc/97/09/34/570970934.db2.gz FLRKONFLBFSADV-KDOFPFPSSA-N 1 2 385.508 3.923 50 30 GHEALO CCc1ccc(NC(NC(=O)c2cccc(F)c2)=[NH+]Cc2ccncc2)cc1 ZINC000045940582 571001884 /nfs/dbraw/zinc/00/18/84/571001884.db2.gz WEUDUOVLMUFLGS-UHFFFAOYSA-N 1 2 376.435 3.990 50 30 GHEALO COc1cccc(C[N@H+](C)CC(=O)Nc2sc3c(c2C#N)CCCCC3)c1 ZINC000003584162 204014193 /nfs/dbraw/zinc/01/41/93/204014193.db2.gz RDZFNBPBHQFOEW-UHFFFAOYSA-N 1 2 383.517 3.968 50 30 GHEALO COc1cccc(C[N@@H+](C)CC(=O)Nc2sc3c(c2C#N)CCCCC3)c1 ZINC000003584162 204014198 /nfs/dbraw/zinc/01/41/98/204014198.db2.gz RDZFNBPBHQFOEW-UHFFFAOYSA-N 1 2 383.517 3.968 50 30 GHEALO C[C@@H](C(=O)Nc1sccc1C#N)[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000008728624 204287873 /nfs/dbraw/zinc/28/78/73/204287873.db2.gz ABPCOVJZOJIIAR-XJKSGUPXSA-N 1 2 383.473 3.555 50 30 GHEALO C[C@@H](C(=O)Nc1sccc1C#N)[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000008728624 204287876 /nfs/dbraw/zinc/28/78/76/204287876.db2.gz ABPCOVJZOJIIAR-XJKSGUPXSA-N 1 2 383.473 3.555 50 30 GHEALO [NH2+]=C(NOC(=O)CC(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004905532 570416772 /nfs/dbraw/zinc/41/67/72/570416772.db2.gz AETYYMHFXPRUIQ-UHFFFAOYSA-N 1 2 389.411 3.981 50 30 GHEALO C#CC[N@H+]1CCCC[C@@H]1C(=O)N[C@H](C)c1sc(-c2ccccc2F)nc1C ZINC000072284849 570473771 /nfs/dbraw/zinc/47/37/71/570473771.db2.gz FLRKONFLBFSADV-RDTXWAMCSA-N 1 2 385.508 3.923 50 30 GHEALO C#CC[N@@H+]1CCCC[C@@H]1C(=O)N[C@H](C)c1sc(-c2ccccc2F)nc1C ZINC000072284849 570473777 /nfs/dbraw/zinc/47/37/77/570473777.db2.gz FLRKONFLBFSADV-RDTXWAMCSA-N 1 2 385.508 3.923 50 30 GHEALO COc1ccccc1[C@H]1c2c(N)nc(SC)[nH+]c2NC2=C1C(=O)CC(C)(C)C2 ZINC000012536991 570678704 /nfs/dbraw/zinc/67/87/04/570678704.db2.gz PGCXLLORCDNQHL-OAHLLOKOSA-N 1 2 396.516 3.990 50 30 GHEALO COc1ccc(NC(=S)N[C@@H](C)[C@@H](c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000013686118 570774320 /nfs/dbraw/zinc/77/43/20/570774320.db2.gz YQQPQADAOSBLTQ-JXFKEZNVSA-N 1 2 385.533 3.855 50 30 GHEALO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2ccc(F)cc2)CC1 ZINC000012116474 570959711 /nfs/dbraw/zinc/95/97/11/570959711.db2.gz IIUSEORIEMHUET-UHFFFAOYSA-N 1 2 392.478 3.894 50 30 GHEALO CC(C)(CNC(=O)c1ccccc1Sc1ccccc1C#N)[NH+]1CCOCC1 ZINC000021763256 860934907 /nfs/dbraw/zinc/93/49/07/860934907.db2.gz LFQJBJJXRCJYCD-UHFFFAOYSA-N 1 2 395.528 3.550 50 30 GHEALO Cc1c[nH+]c(-c2cccnc2)n1C[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000575547670 866187369 /nfs/dbraw/zinc/18/73/69/866187369.db2.gz QCJNDKVBDNVGTM-IBGZPJMESA-N 1 2 385.471 3.678 50 30 GHEALO CCN(CC)c1ccc(/C=[NH+]/c2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c1 ZINC000100714025 520882051 /nfs/dbraw/zinc/88/20/51/520882051.db2.gz MQZQQRHBECAGMU-HZHRSRAPSA-N 1 2 378.476 3.787 50 30 GHEALO COc1ccc(NC(NC(=O)c2ccc(C)c(F)c2)=[NH+]Cc2ccncc2)cc1 ZINC000045940050 571001374 /nfs/dbraw/zinc/00/13/74/571001374.db2.gz ISGNXCGWGJWCGB-UHFFFAOYSA-N 1 2 392.434 3.745 50 30 GHEALO Cc1ccc(-n2cc(C3=CC[N@H+](CC(=O)Nc4cccc(C#N)c4)CC3)cn2)cc1 ZINC000035403833 570351053 /nfs/dbraw/zinc/35/10/53/570351053.db2.gz ICMWDXOBQDNBRC-UHFFFAOYSA-N 1 2 397.482 3.780 50 30 GHEALO Cc1ccc(-n2cc(C3=CC[N@@H+](CC(=O)Nc4cccc(C#N)c4)CC3)cn2)cc1 ZINC000035403833 570351056 /nfs/dbraw/zinc/35/10/56/570351056.db2.gz ICMWDXOBQDNBRC-UHFFFAOYSA-N 1 2 397.482 3.780 50 30 GHEALO CC(C)(C)C(=O)N1CC[C@]2(C1)[NH2+]Cc1ccccc1NC2=NCc1ccccc1 ZINC000065265855 570769050 /nfs/dbraw/zinc/76/90/50/570769050.db2.gz MXHDYAQTEJGERV-XMMPIXPASA-N 1 2 390.531 3.818 50 30 GHEALO Cc1[nH]c2cc(N=Cc3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)ccc2[nH+]1 ZINC000252623218 571034963 /nfs/dbraw/zinc/03/49/63/571034963.db2.gz OMPDJPDHNIWGPR-UHFFFAOYSA-N 1 2 380.411 3.896 50 30 GHEALO C[C@@H](C(=O)Nc1sccc1C#N)[NH+]1CCC(c2nc3ccccc3o2)CC1 ZINC000024985770 900230478 /nfs/dbraw/zinc/23/04/78/900230478.db2.gz HAIJBHJQSRMVHV-ZDUSSCGKSA-N 1 2 380.473 3.968 50 30 GHEALO CC[NH+]1CCN(c2ccc(C(=O)/C=C\c3ccccc3[N+](=O)[O-])cc2F)CC1 ZINC000097992495 916049931 /nfs/dbraw/zinc/04/99/31/916049931.db2.gz HFVGOMFXDMMYMX-NTMALXAHSA-N 1 2 383.423 3.772 50 30 GHEALO CCOc1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1OC ZINC000019835470 520852696 /nfs/dbraw/zinc/85/26/96/520852696.db2.gz RSZPFTAMPUGDBN-HZHRSRAPSA-N 1 2 387.911 3.899 50 30 GHEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1 ZINC000095011322 526833286 /nfs/dbraw/zinc/83/32/86/526833286.db2.gz RZPCAEILZXDTRZ-GOSISDBHSA-N 1 2 393.468 3.613 50 30 GHEALO Cc1c[nH+]c(-c2cccnc2)n1CC1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000581808327 870039817 /nfs/dbraw/zinc/03/98/17/870039817.db2.gz NXOQJYOCLSUKHC-UHFFFAOYSA-N 1 2 385.471 3.678 50 30 GHEALO Cc1c[nH+]c(-c2ccncc2)n1C[C@@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000581808541 870040327 /nfs/dbraw/zinc/04/03/27/870040327.db2.gz XSIBCWDNQQAIKE-LJQANCHMSA-N 1 2 385.471 3.678 50 30 GHEALO [NH2+]=C(NOC(=O)Nc1ccc(Cl)cc1Cl)[C@H]1COc2ccccc2O1 ZINC000004361911 204041189 /nfs/dbraw/zinc/04/11/89/204041189.db2.gz UQOGTXBGQDHFMY-CQSZACIVSA-N 1 2 382.203 3.654 50 30 GHEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCC3)C2=O)c(OC)c1 ZINC000020624791 523421060 /nfs/dbraw/zinc/42/10/60/523421060.db2.gz BAOXFNGOHXVGSA-JAIQZWGSSA-N 1 2 381.428 3.621 50 30 GHEALO C[NH+]1CCN(c2ccc(C(O)=C(C#N)c3nc4ccccc4s3)cc2F)CC1 ZINC000095456249 523926346 /nfs/dbraw/zinc/92/63/46/523926346.db2.gz FRPUUBYGUWDOPJ-HNNXBMFYSA-N 1 2 394.475 3.677 50 30 GHEALO [NH2+]=C(NOC(=O)Nc1ccc(Cl)cc1Cl)[C@@H]1COc2ccccc2O1 ZINC000013466374 526803573 /nfs/dbraw/zinc/80/35/73/526803573.db2.gz UQOGTXBGQDHFMY-AWEZNQCLSA-N 1 2 382.203 3.654 50 30 GHEALO C=CCC1(CC=C)CCC[N@H+]1Cc1cnc(S(=O)(=O)CC)n1CCCC ZINC000012316312 859893317 /nfs/dbraw/zinc/89/33/17/859893317.db2.gz SOXDNHNWOQXKGZ-UHFFFAOYSA-N 1 2 379.570 3.964 50 30 GHEALO C=CCC1(CC=C)CCC[N@@H+]1Cc1cnc(S(=O)(=O)CC)n1CCCC ZINC000012316312 859893328 /nfs/dbraw/zinc/89/33/28/859893328.db2.gz SOXDNHNWOQXKGZ-UHFFFAOYSA-N 1 2 379.570 3.964 50 30 GHEALO O=C1C(=C2CCCCCN2)C(NC2=[NH+]CCCCCC2)=NN1c1ccccc1 ZINC000104848408 904732858 /nfs/dbraw/zinc/73/28/58/904732858.db2.gz GVOKQAQSLZJZPE-CZIZESTLSA-N 1 2 379.508 3.717 50 30 GHEALO NC(=[NH+]OCc1ccccc1C(F)(F)F)c1ccnc(N2CCCCC2)c1 ZINC000058391726 230940992 /nfs/dbraw/zinc/94/09/92/230940992.db2.gz KTAUJXYEMYSQKK-UHFFFAOYSA-N 1 2 378.398 3.928 50 30 GHEALO Cc1[nH]cc(-c2cc(-c3cnn(-c4cccc(Cl)c4)c3)nc(N)c2C#N)[nH+]1 ZINC000071759556 205294080 /nfs/dbraw/zinc/29/40/80/205294080.db2.gz URKPHDAPKIXOLP-UHFFFAOYSA-N 1 2 375.823 3.740 50 30 GHEALO C=CCN(Cc1[nH+]ccn1Cc1cccc(OC)c1)C(=O)c1ccccc1F ZINC000006723959 518801979 /nfs/dbraw/zinc/80/19/79/518801979.db2.gz DTOPTGARPNYIGY-UHFFFAOYSA-N 1 2 379.435 3.908 50 30 GHEALO CC(C)(O)C#Cc1ccc(CN2CCc3[nH+]c[nH]c3[C@@H]2c2ccsc2)s1 ZINC000067773708 519331512 /nfs/dbraw/zinc/33/15/12/519331512.db2.gz ZPKUAXRXSKMUPZ-IBGZPJMESA-N 1 2 383.542 3.803 50 30 GHEALO C[C@H](Sc1[nH+]cnc2c1cnn2C)C(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000036397060 526006943 /nfs/dbraw/zinc/00/69/43/526006943.db2.gz LBYNGHNWZSXIOA-SGPNVBEDSA-N 1 2 393.516 3.725 50 30 GHEALO CC(C)Oc1cc(C[N@H+](CC(=O)Nc2cc(Cl)ccc2C#N)C2CC2)ccn1 ZINC000089887977 570918090 /nfs/dbraw/zinc/91/80/90/570918090.db2.gz YYLUREOGEKYXOI-UHFFFAOYSA-N 1 2 398.894 3.997 50 30 GHEALO CC(C)Oc1cc(C[N@@H+](CC(=O)Nc2cc(Cl)ccc2C#N)C2CC2)ccn1 ZINC000089887977 570918093 /nfs/dbraw/zinc/91/80/93/570918093.db2.gz YYLUREOGEKYXOI-UHFFFAOYSA-N 1 2 398.894 3.997 50 30 GHEALO C=CCNS(=O)(=O)c1ccc(C(=O)Nc2cc(C)[nH+]c3ccc(C)cc23)cc1 ZINC000016648800 570994750 /nfs/dbraw/zinc/99/47/50/570994750.db2.gz FGMWLNNQTBPYTO-UHFFFAOYSA-N 1 2 395.484 3.568 50 30 GHEALO N#Cc1ccc(C[NH+]2CCN(C(=O)Nc3cccc(OC(F)F)c3)CC2)cc1 ZINC000040120504 205055864 /nfs/dbraw/zinc/05/58/64/205055864.db2.gz IDWMBGBQDLJGOA-UHFFFAOYSA-N 1 2 386.402 3.509 50 30 GHEALO CC(=O)Oc1ccc(/C(C)=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000019882209 519758664 /nfs/dbraw/zinc/75/86/64/519758664.db2.gz BRTGXFXZCNIBBI-XQNSMLJCSA-N 1 2 385.895 3.807 50 30 GHEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(OC)c1OC)O2 ZINC000020611293 520741785 /nfs/dbraw/zinc/74/17/85/520741785.db2.gz NFWYIHBDNBYGOJ-UNOMPAQXSA-N 1 2 383.444 3.867 50 30 biogenic GHEALO CCN(CC)c1ccc(C=[NH+]N2C(=S)N=NC2COc2ccccc2)cc1 ZINC000002357202 520884887 /nfs/dbraw/zinc/88/48/87/520884887.db2.gz NTURTHMTKXCFBY-KGENOOAVSA-N 1 2 381.505 3.874 50 30 GHEALO CSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(O)cc1 ZINC000033615757 526212846 /nfs/dbraw/zinc/21/28/46/526212846.db2.gz MPRKSJBINFVNCF-AWEZNQCLSA-N 1 2 382.489 3.687 50 30 GHEALO Cc1oc(NC(=O)C[N@@H+]2CCC[C@H](c3nc4ccccc4o3)C2)c(C#N)c1C ZINC000024668534 570278650 /nfs/dbraw/zinc/27/86/50/570278650.db2.gz KLUYGQRGOIJSCU-HNNXBMFYSA-N 1 2 378.432 3.727 50 30 GHEALO Cc1oc(NC(=O)C[N@H+]2CCC[C@H](c3nc4ccccc4o3)C2)c(C#N)c1C ZINC000024668534 570278651 /nfs/dbraw/zinc/27/86/51/570278651.db2.gz KLUYGQRGOIJSCU-HNNXBMFYSA-N 1 2 378.432 3.727 50 30 GHEALO C=CCSc1nc2ccccc2n1C[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000023409045 570300681 /nfs/dbraw/zinc/30/06/81/570300681.db2.gz MGGFKSQJNRLENF-UHFFFAOYSA-N 1 2 392.528 3.730 50 30 GHEALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4ccc(C#N)cc4)CC3)c2c1 ZINC000033088023 570807200 /nfs/dbraw/zinc/80/72/00/570807200.db2.gz BABNCYKEYUVXCG-UHFFFAOYSA-N 1 2 387.483 3.545 50 30 GHEALO N#Cc1ccc(C[NH+]2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1 ZINC000012768436 571020451 /nfs/dbraw/zinc/02/04/51/571020451.db2.gz HKFIZIZZJMEYKL-UHFFFAOYSA-N 1 2 380.419 3.563 50 30 GHEALO CCOc1ccccc1-c1c(C#N)c(N)nc2c1C[N@H+](Cc1ccccn1)CC2 ZINC000071498931 205285378 /nfs/dbraw/zinc/28/53/78/205285378.db2.gz ALNCLANCNWYPPQ-UHFFFAOYSA-N 1 2 385.471 3.554 50 30 GHEALO CCOc1ccccc1-c1c(C#N)c(N)nc2c1C[N@@H+](Cc1ccccn1)CC2 ZINC000071498931 205285384 /nfs/dbraw/zinc/28/53/84/205285384.db2.gz ALNCLANCNWYPPQ-UHFFFAOYSA-N 1 2 385.471 3.554 50 30 GHEALO C[C@@H](Sc1[nH+]cnc2c1cnn2C)C(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000036397061 526007256 /nfs/dbraw/zinc/00/72/56/526007256.db2.gz LBYNGHNWZSXIOA-HVOBPNNYSA-N 1 2 393.516 3.725 50 30 GHEALO C=CCOc1ccc(C[N@@H+](C)Cc2nc(COc3ccc(OC)cc3)no2)cc1 ZINC000012792754 570238426 /nfs/dbraw/zinc/23/84/26/570238426.db2.gz NAPINDIEFLBYIJ-UHFFFAOYSA-N 1 2 395.459 3.854 50 30 GHEALO C=CCOc1ccc(C[N@H+](C)Cc2nc(COc3ccc(OC)cc3)no2)cc1 ZINC000012792754 570238429 /nfs/dbraw/zinc/23/84/29/570238429.db2.gz NAPINDIEFLBYIJ-UHFFFAOYSA-N 1 2 395.459 3.854 50 30 GHEALO Cn1cc[nH+]c1[C@@H]1CCCN(C(=O)/C=C\c2cn(CCC#N)c3ccccc23)C1 ZINC000606443339 859836252 /nfs/dbraw/zinc/83/62/52/859836252.db2.gz QGKWZWLZOYUSQI-ZBTAVZRMSA-N 1 2 387.487 3.708 50 30 GHEALO C[N@H+](CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)Cc1ccccc1N1CCCCC1 ZINC000082111898 522404710 /nfs/dbraw/zinc/40/47/10/522404710.db2.gz JITJAYNBFWPTFG-UHFFFAOYSA-N 1 2 393.491 3.567 50 30 GHEALO C[N@@H+](CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)Cc1ccccc1N1CCCCC1 ZINC000082111898 522404715 /nfs/dbraw/zinc/40/47/15/522404715.db2.gz JITJAYNBFWPTFG-UHFFFAOYSA-N 1 2 393.491 3.567 50 30 GHEALO N#CC1(c2ccccc2)CC[NH+]([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 ZINC000018093439 526439487 /nfs/dbraw/zinc/43/94/87/526439487.db2.gz SPVUTQDZIWSCNY-IBGZPJMESA-N 1 2 393.874 3.529 50 30 GHEALO Cc1sc(NC(=O)c2sc3nc4c(cc3c2N)C[N@H+](C)CC4)c(C#N)c1C ZINC000008748354 204288757 /nfs/dbraw/zinc/28/87/57/204288757.db2.gz ADJWYPGTEOODKR-UHFFFAOYSA-N 1 2 397.529 3.669 50 30 GHEALO Cc1sc(NC(=O)c2sc3nc4c(cc3c2N)C[N@@H+](C)CC4)c(C#N)c1C ZINC000008748354 204288760 /nfs/dbraw/zinc/28/87/60/204288760.db2.gz ADJWYPGTEOODKR-UHFFFAOYSA-N 1 2 397.529 3.669 50 30 GHEALO C=C(C)COc1c(C[N@H+](C)Cc2nc(-c3ccncc3)no2)cccc1OC ZINC000055393665 518608862 /nfs/dbraw/zinc/60/88/62/518608862.db2.gz LNQTVHMZRBHIHK-UHFFFAOYSA-N 1 2 380.448 3.727 50 30 GHEALO C=C(C)COc1c(C[N@@H+](C)Cc2nc(-c3ccncc3)no2)cccc1OC ZINC000055393665 518608870 /nfs/dbraw/zinc/60/88/70/518608870.db2.gz LNQTVHMZRBHIHK-UHFFFAOYSA-N 1 2 380.448 3.727 50 30 GHEALO C[NH+]=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000018155069 523670619 /nfs/dbraw/zinc/67/06/19/523670619.db2.gz ZTVAMYMOVFQCDS-OAHLLOKOSA-N 1 2 391.855 3.751 50 30 GHEALO N#Cc1cccc(C[NH+]2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 ZINC000025220312 570742568 /nfs/dbraw/zinc/74/25/68/570742568.db2.gz SAVNSYOPGBFFEE-UHFFFAOYSA-N 1 2 380.801 3.948 50 30 GHEALO C[C@H](C(=O)Nc1sccc1C#N)[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000008728625 204287393 /nfs/dbraw/zinc/28/73/93/204287393.db2.gz ABPCOVJZOJIIAR-CZUORRHYSA-N 1 2 383.473 3.555 50 30 GHEALO C[C@H](C(=O)Nc1sccc1C#N)[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000008728625 204287397 /nfs/dbraw/zinc/28/73/97/204287397.db2.gz ABPCOVJZOJIIAR-CZUORRHYSA-N 1 2 383.473 3.555 50 30 GHEALO C=CCOc1ccc(C[N@@H+](C)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)cc1 ZINC000012810922 519032830 /nfs/dbraw/zinc/03/28/30/519032830.db2.gz JISPTKAPYXDRPI-SBUREZEXSA-N 1 2 399.535 3.778 50 30 GHEALO C=CCOc1ccc(C[N@H+](C)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)cc1 ZINC000012810922 519032834 /nfs/dbraw/zinc/03/28/34/519032834.db2.gz JISPTKAPYXDRPI-SBUREZEXSA-N 1 2 399.535 3.778 50 30 GHEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(OC)ccc1OC)O2 ZINC000020624578 520740468 /nfs/dbraw/zinc/74/04/68/520740468.db2.gz NLHBBHSAEKFURX-NDENLUEZSA-N 1 2 383.444 3.867 50 30 GHEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(OC)c(OC)c1)O2 ZINC000020624588 520740930 /nfs/dbraw/zinc/74/09/30/520740930.db2.gz RYSAFJSSOFUDPQ-NDENLUEZSA-N 1 2 383.444 3.867 50 30 GHEALO CC[NH+]1CCN(c2ccc(C(=O)/C=C/c3ccc(O)c(OC)c3)cc2F)CC1 ZINC000009157404 521697534 /nfs/dbraw/zinc/69/75/34/521697534.db2.gz BRMDKUGTESDXQP-XBXARRHUSA-N 1 2 384.451 3.578 50 30 GHEALO COc1ccc(CC[NH+]=C(Nc2ccccc2)S[C@@H]2CC(=O)NC2=O)cc1 ZINC000005029459 523941981 /nfs/dbraw/zinc/94/19/81/523941981.db2.gz FXTFNCIKBFEENC-QGZVFWFLSA-N 1 2 383.473 3.504 50 30 GHEALO COc1ccc(C(N)=[NH+]OCc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1 ZINC000063455788 861206746 /nfs/dbraw/zinc/20/67/46/861206746.db2.gz AYDRLETZNLXALD-UHFFFAOYSA-N 1 2 393.230 3.889 50 30 GHEALO Cc1c[nH+]c(-c2ccncc2)n1C[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000581808539 870040686 /nfs/dbraw/zinc/04/06/86/870040686.db2.gz XSIBCWDNQQAIKE-IBGZPJMESA-N 1 2 385.471 3.678 50 30 GHEALO Cc1ccc(-c2cc(-c3cc(C[NH+]4CCOCC4)cs3)nc(N)c2C#N)o1 ZINC000071761056 205293309 /nfs/dbraw/zinc/29/33/09/205293309.db2.gz RBABFTQNBKNISX-UHFFFAOYSA-N 1 2 380.473 3.665 50 30 GHEALO COc1ccc(C[NH+]2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c(Cl)c1 ZINC000072309081 205323116 /nfs/dbraw/zinc/32/31/16/205323116.db2.gz OVBOVVPIMIEAKX-UHFFFAOYSA-N 1 2 398.850 3.790 50 30 GHEALO CC(=O)Nc1ccc(NC(=O)c2cccc(C[N@@H+]3CCC[C@@H](C#N)C3)c2)cc1 ZINC000067740395 519725832 /nfs/dbraw/zinc/72/58/32/519725832.db2.gz GGHQOSIZGWWQLI-SFHVURJKSA-N 1 2 376.460 3.633 50 30 GHEALO CC(=O)Nc1ccc(NC(=O)c2cccc(C[N@H+]3CCC[C@@H](C#N)C3)c2)cc1 ZINC000067740395 519725834 /nfs/dbraw/zinc/72/58/34/519725834.db2.gz GGHQOSIZGWWQLI-SFHVURJKSA-N 1 2 376.460 3.633 50 30 GHEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2cccc(Cl)c2)O3)CC1 ZINC000020503999 521688022 /nfs/dbraw/zinc/68/80/22/521688022.db2.gz SSZVPMBEYOTZKZ-MOSHPQCFSA-N 1 2 398.890 3.799 50 30 GHEALO COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3C[NH+](C)C)C1=O)cn2C ZINC000020647461 525596985 /nfs/dbraw/zinc/59/69/85/525596985.db2.gz KNOHSJZKBFUZQM-AWQFTUOYSA-N 1 2 378.428 3.570 50 30 GHEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccs1 ZINC000001464349 526833575 /nfs/dbraw/zinc/83/35/75/526833575.db2.gz DNCQLHXAVROTJT-INIZCTEOSA-N 1 2 399.497 3.675 50 30 GHEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccs1)c1ccccc1 ZINC000096294914 527672730 /nfs/dbraw/zinc/67/27/30/527672730.db2.gz PTMXAZBFBZCHPT-SFHVURJKSA-N 1 2 393.468 3.613 50 30 GHEALO C=CCOc1ccc(C[N@@H+](C)Cc2nc(N)nc(Nc3ccccc3C)n2)cc1 ZINC000024631291 570302490 /nfs/dbraw/zinc/30/24/90/570302490.db2.gz RVVBWIYJBMGXRE-UHFFFAOYSA-N 1 2 390.491 3.703 50 30 GHEALO C=CCOc1ccc(C[N@H+](C)Cc2nc(N)nc(Nc3ccccc3C)n2)cc1 ZINC000024631291 570302492 /nfs/dbraw/zinc/30/24/92/570302492.db2.gz RVVBWIYJBMGXRE-UHFFFAOYSA-N 1 2 390.491 3.703 50 30 GHEALO CC[NH+](CC)[C@@H](CNS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1Cl ZINC000012803355 859591478 /nfs/dbraw/zinc/59/14/78/859591478.db2.gz PFSQSTNNRVVDJG-IBGZPJMESA-N 1 2 391.924 3.573 50 30 GHEALO CC(C)(O)C#Cc1ccc(CN2CCc3[nH+]c[nH]c3[C@H]2c2ccsc2)s1 ZINC000067773710 519333191 /nfs/dbraw/zinc/33/31/91/519333191.db2.gz ZPKUAXRXSKMUPZ-LJQANCHMSA-N 1 2 383.542 3.803 50 30 GHEALO C[C@H](C(=O)Nc1sccc1C#N)[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000012936129 570310895 /nfs/dbraw/zinc/31/08/95/570310895.db2.gz GPBCETUJPBBRPG-RHSMWYFYSA-N 1 2 397.500 3.945 50 30 GHEALO C[C@H](C(=O)Nc1sccc1C#N)[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000012936129 570310896 /nfs/dbraw/zinc/31/08/96/570310896.db2.gz GPBCETUJPBBRPG-RHSMWYFYSA-N 1 2 397.500 3.945 50 30 GHEALO Cc1ccc(NC(=O)C[N@@H+]2CCCN(c3ccccc3C#N)CC2)c(Cl)c1 ZINC000052800950 570908460 /nfs/dbraw/zinc/90/84/60/570908460.db2.gz KFFMRWNZTHSQSH-UHFFFAOYSA-N 1 2 382.895 3.671 50 30 GHEALO Cc1ccc(NC(=O)C[N@H+]2CCCN(c3ccccc3C#N)CC2)c(Cl)c1 ZINC000052800950 570908464 /nfs/dbraw/zinc/90/84/64/570908464.db2.gz KFFMRWNZTHSQSH-UHFFFAOYSA-N 1 2 382.895 3.671 50 30 GHEALO C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(C[NH+]2CCC(C)CC2)cs1 ZINC000012972250 899047159 /nfs/dbraw/zinc/04/71/59/899047159.db2.gz LAFSAWMNSBNZKS-OAHLLOKOSA-N 1 2 384.505 3.653 50 30 GHEALO Cc1ccc2nc(C3C(O)=CN(c4ccc(N5CCCCC5)cc4)C3=[NH2+])[nH]c2c1 ZINC000008844115 204291947 /nfs/dbraw/zinc/29/19/47/204291947.db2.gz OEBNLWLVYZMCTF-UHFFFAOYSA-N 1 2 387.487 3.578 50 30 GHEALO C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1NCC[NH+]1CCOCC1 ZINC000020149680 570283174 /nfs/dbraw/zinc/28/31/74/570283174.db2.gz WLMNDDDHULTHMU-UHFFFAOYSA-N 1 2 389.503 3.530 50 30 GHEALO C[NH+]=C(Nc1ccc(Cl)cc1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000004749003 570402498 /nfs/dbraw/zinc/40/24/98/570402498.db2.gz YSWFTCJAYKCNSU-OAHLLOKOSA-N 1 2 391.855 3.751 50 30 GHEALO COc1ccc(/C=C2\Oc3c(c(C)cc(O)c3C[NH+]3CCCC3)C2=O)c(OC)c1 ZINC000020572933 860609121 /nfs/dbraw/zinc/60/91/21/860609121.db2.gz RUGHDLCQBGNZNR-JAIQZWGSSA-N 1 2 395.455 3.930 50 30 GHEALO Cc1c[nH+]c(-c2ccncc2)n1C[C@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000581807274 870038260 /nfs/dbraw/zinc/03/82/60/870038260.db2.gz HHMYSLNMCIROQS-IBGZPJMESA-N 1 2 385.471 3.678 50 30 GHEALO CN1c2ccccc2C(C)(C)/C1=C\C(=O)C[N@H+](C)Cc1ccc2c(c1)OCO2 ZINC000102138849 891085138 /nfs/dbraw/zinc/08/51/38/891085138.db2.gz QLULEUDZOUQGIP-WSDLNYQXSA-N 1 2 378.472 3.728 50 30 GHEALO CN1c2ccccc2C(C)(C)/C1=C\C(=O)C[N@@H+](C)Cc1ccc2c(c1)OCO2 ZINC000102138849 891085151 /nfs/dbraw/zinc/08/51/51/891085151.db2.gz QLULEUDZOUQGIP-WSDLNYQXSA-N 1 2 378.472 3.728 50 30 GHEALO N#Cc1ccc2nc(-c3ccccc3OCCCC[NH+]3CCOCC3)[nH]c2c1 ZINC000055072371 900844262 /nfs/dbraw/zinc/84/42/62/900844262.db2.gz SCNQLLXFGATEFE-UHFFFAOYSA-N 1 2 376.460 3.593 50 30 GHEALO C=CCn1c2ccccc2n(C[C@@H](O)COc2ccc(Cl)cc2Cl)c1=[NH2+] ZINC000020351290 206252287 /nfs/dbraw/zinc/25/22/87/206252287.db2.gz RKZQJYXXGJBSNG-CQSZACIVSA-N 1 2 392.286 3.855 50 30 GHEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCC3)C2=O)cc1OC ZINC000020759839 523421902 /nfs/dbraw/zinc/42/19/02/523421902.db2.gz HSNXMJIMDXQLDM-NDENLUEZSA-N 1 2 381.428 3.621 50 30 biogenic GHEALO Cc1cc(C)n(-c2ccc(C(N)=[NH+]OCc3ccccc3C(F)(F)F)cn2)n1 ZINC000058380466 570730206 /nfs/dbraw/zinc/73/02/06/570730206.db2.gz ZHWCPEQRUWRLSA-UHFFFAOYSA-N 1 2 389.381 3.740 50 30 GHEALO CN(C)c1ccc(/C=[NH+]/NC(=S)Nc2ccccc2)cc1Br ZINC000001216245 206368322 /nfs/dbraw/zinc/36/83/22/206368322.db2.gz UVHSOSXBSXPTPK-WOJGMQOQSA-N 1 2 377.311 3.836 50 30 GHEALO C[C@@H](Sc1[nH+]cnc2c1cnn2C)C(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000036033979 526006307 /nfs/dbraw/zinc/00/63/07/526006307.db2.gz LBYNGHNWZSXIOA-CCOVPTLTSA-N 1 2 393.516 3.725 50 30 GHEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2 ZINC000020589730 570269217 /nfs/dbraw/zinc/26/92/17/570269217.db2.gz OUWKHKZIVSJMMU-IDUWFGFVSA-N 1 2 387.819 3.590 50 30 GHEALO COc1cc2c(cc1OC)[C@@H](C)[N@H+](CC(=O)Nc1cc(Cl)ccc1C#N)CC2 ZINC000005352754 570559825 /nfs/dbraw/zinc/55/98/25/570559825.db2.gz YSLFRXWRSOCJBP-CYBMUJFWSA-N 1 2 399.878 3.787 50 30 GHEALO COc1cc2c(cc1OC)[C@@H](C)[N@@H+](CC(=O)Nc1cc(Cl)ccc1C#N)CC2 ZINC000005352754 570559828 /nfs/dbraw/zinc/55/98/28/570559828.db2.gz YSLFRXWRSOCJBP-CYBMUJFWSA-N 1 2 399.878 3.787 50 30 GHEALO COc1ccc([C@H]2c3c(N)nc(SC)[nH+]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004331384 570575279 /nfs/dbraw/zinc/57/52/79/570575279.db2.gz SMUPDCFOKKKTKW-OAHLLOKOSA-N 1 2 396.516 3.990 50 30 GHEALO Cc1cc(C[NH+]2CCN([C@@H](C#N)c3ccc(Br)cc3)CC2)ccn1 ZINC000598601305 864999518 /nfs/dbraw/zinc/99/95/18/864999518.db2.gz SWCSGGUBFUOFRC-IBGZPJMESA-N 1 2 385.309 3.535 50 30 GHEALO CC(=O)Nc1ccc(NC(=O)c2cccc(C[N@@H+]3CCC[C@H](C#N)C3)c2)cc1 ZINC000067740393 519725727 /nfs/dbraw/zinc/72/57/27/519725727.db2.gz GGHQOSIZGWWQLI-GOSISDBHSA-N 1 2 376.460 3.633 50 30 GHEALO CC(=O)Nc1ccc(NC(=O)c2cccc(C[N@H+]3CCC[C@H](C#N)C3)c2)cc1 ZINC000067740393 519725730 /nfs/dbraw/zinc/72/57/30/519725730.db2.gz GGHQOSIZGWWQLI-GOSISDBHSA-N 1 2 376.460 3.633 50 30 GHEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(OC)cc1OC)O2 ZINC000020624751 520740734 /nfs/dbraw/zinc/74/07/34/520740734.db2.gz SJQQZMBAEXSEHO-JAIQZWGSSA-N 1 2 383.444 3.867 50 30 GHEALO CC[NH+]=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000102845454 521510048 /nfs/dbraw/zinc/51/00/48/521510048.db2.gz VPJNIMIWYUGVFS-MRXNPFEDSA-N 1 2 389.427 3.627 50 30 GHEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2sccc2C)O3)CC1 ZINC000020518921 521687735 /nfs/dbraw/zinc/68/77/35/521687735.db2.gz CXZABXZCVWFHJP-PDGQHHTCSA-N 1 2 384.501 3.516 50 30 GHEALO C[C@H](O[NH+]=C(N)c1ccc(N2CCCCC2)nc1)c1nnc(-c2ccccc2)o1 ZINC000072311204 570537381 /nfs/dbraw/zinc/53/73/81/570537381.db2.gz QZBQNGLJPCSWMU-HNNXBMFYSA-N 1 2 392.463 3.520 50 30 GHEALO COc1cc2c(cc1OC)[C@H](C)[N@H+](CC(=O)Nc1cc(Cl)ccc1C#N)CC2 ZINC000005352756 570559883 /nfs/dbraw/zinc/55/98/83/570559883.db2.gz YSLFRXWRSOCJBP-ZDUSSCGKSA-N 1 2 399.878 3.787 50 30 GHEALO COc1cc2c(cc1OC)[C@H](C)[N@@H+](CC(=O)Nc1cc(Cl)ccc1C#N)CC2 ZINC000005352756 570559886 /nfs/dbraw/zinc/55/98/86/570559886.db2.gz YSLFRXWRSOCJBP-ZDUSSCGKSA-N 1 2 399.878 3.787 50 30 GHEALO C[N@H+](Cc1cc(Br)cs1)[C@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000083862036 570973461 /nfs/dbraw/zinc/97/34/61/570973461.db2.gz WUQIKIATYXNALM-INIZCTEOSA-N 1 2 390.306 3.620 50 30 GHEALO C[N@@H+](Cc1cc(Br)cs1)[C@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000083862036 570973473 /nfs/dbraw/zinc/97/34/73/570973473.db2.gz WUQIKIATYXNALM-INIZCTEOSA-N 1 2 390.306 3.620 50 30 GHEALO C=C(C)COc1ccc(C[N@@H+]2CCOc3ccc(CO)cc3C2)cc1OCC ZINC000823364561 863062688 /nfs/dbraw/zinc/06/26/88/863062688.db2.gz VXXVOCLZDQDURI-UHFFFAOYSA-N 1 2 383.488 3.927 50 30 GHEALO C=C(C)COc1ccc(C[N@H+]2CCOc3ccc(CO)cc3C2)cc1OCC ZINC000823364561 863062749 /nfs/dbraw/zinc/06/27/49/863062749.db2.gz VXXVOCLZDQDURI-UHFFFAOYSA-N 1 2 383.488 3.927 50 30 GHEALO Cc1nc2ccccc2c(C)c1CC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000023436968 207277701 /nfs/dbraw/zinc/27/77/01/207277701.db2.gz OLKCLSRGDHMGPL-UHFFFAOYSA-N 1 2 398.510 3.610 50 30 GHEALO N#Cc1nc(-c2ccc(F)cc2)oc1NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000027794217 207331993 /nfs/dbraw/zinc/33/19/93/207331993.db2.gz BSMPPQZYRSVZEE-QGZVFWFLSA-N 1 2 398.463 3.899 50 30 GHEALO C=C(C)COc1cccc(C(=O)N(CCCn2cc[nH+]c2)Cc2cccnc2)c1 ZINC000055167461 518619046 /nfs/dbraw/zinc/61/90/46/518619046.db2.gz MQSRJFJKIRBOAW-UHFFFAOYSA-N 1 2 390.487 3.966 50 30 GHEALO C[NH+]=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000100567268 523668849 /nfs/dbraw/zinc/66/88/49/523668849.db2.gz ZTVAMYMOVFQCDS-HNNXBMFYSA-N 1 2 391.855 3.751 50 30 GHEALO NC(=[NH+]OCc1csc(Br)c1)c1ccnc(N2CCCCC2)c1 ZINC000058498776 526804237 /nfs/dbraw/zinc/80/42/37/526804237.db2.gz NPEDHYXJGSNZSJ-UHFFFAOYSA-N 1 2 395.326 3.733 50 30 GHEALO O=C(/C=C/N1CC[NH+](Cc2ccccc2F)CC1)c1cccc(OC(F)F)c1 ZINC000020028583 527596617 /nfs/dbraw/zinc/59/66/17/527596617.db2.gz WTFLCHABRJEECD-CMDGGOBGSA-N 1 2 390.405 3.941 50 30 GHEALO NC(=[NH+]OCC(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccccc1 ZINC000005295483 570549321 /nfs/dbraw/zinc/54/93/21/570549321.db2.gz GDGSUVMOEMRLKJ-UHFFFAOYSA-N 1 2 375.428 3.541 50 30 GHEALO COc1ccc(NC(=S)N[C@H](C)[C@@H](c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000013686123 570774412 /nfs/dbraw/zinc/77/44/12/570774412.db2.gz YQQPQADAOSBLTQ-UZLBHIALSA-N 1 2 385.533 3.855 50 30 GHEALO C[C@@H](C(=O)Nc1sccc1C#N)[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000239352214 570827060 /nfs/dbraw/zinc/82/70/60/570827060.db2.gz ABPCOVJZOJIIAR-BBRMVZONSA-N 1 2 383.473 3.555 50 30 GHEALO C[C@@H](C(=O)Nc1sccc1C#N)[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000239352214 570827063 /nfs/dbraw/zinc/82/70/63/570827063.db2.gz ABPCOVJZOJIIAR-BBRMVZONSA-N 1 2 383.473 3.555 50 30 GHEALO C=CCNC(=O)Nc1ccc(CC2=[NH+]CCc3cc(OC)c(OC)cc32)cc1 ZINC000006793363 571045780 /nfs/dbraw/zinc/04/57/80/571045780.db2.gz DJFUYDRMRFQVDW-UHFFFAOYSA-N 1 2 379.460 3.599 50 30 GHEALO COc1ccc(/C(C)=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1OC ZINC000033336123 523360524 /nfs/dbraw/zinc/36/05/24/523360524.db2.gz YQBCQHHWQQFJBZ-XQNSMLJCSA-N 1 2 387.911 3.899 50 30 GHEALO CC[NH+](CC)c1ccc(N/N=C2/Oc3ccc4c(C)cc(=O)oc4c3C2=O)cc1 ZINC000100499341 570372990 /nfs/dbraw/zinc/37/29/90/570372990.db2.gz WGNVRQUZHJDGTK-ZNTNEXAZSA-N 1 2 391.427 3.948 50 30 GHEALO N#Cc1cccc(C[NH+]2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c1 ZINC000023148233 570920017 /nfs/dbraw/zinc/92/00/17/570920017.db2.gz VWFJLPLNSIYYAI-UHFFFAOYSA-N 1 2 375.394 3.775 50 30 GHEALO CCc1ccc(C[N@@H+]2CCc3c(C(=O)N4CCC[C@H](C#N)C4)csc3C2)nc1 ZINC000426593892 529642900 /nfs/dbraw/zinc/64/29/00/529642900.db2.gz XKCLAQYYZUTEQR-QGZVFWFLSA-N 1 2 394.544 3.640 50 30 GHEALO CCc1ccc(C[N@H+]2CCc3c(C(=O)N4CCC[C@H](C#N)C4)csc3C2)nc1 ZINC000426593892 529642901 /nfs/dbraw/zinc/64/29/01/529642901.db2.gz XKCLAQYYZUTEQR-QGZVFWFLSA-N 1 2 394.544 3.640 50 30 GHEALO N#Cc1nc(C2CC2)oc1N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000029225141 207358050 /nfs/dbraw/zinc/35/80/50/207358050.db2.gz GOCIFEVWUSSTIR-UHFFFAOYSA-N 1 2 376.382 3.765 50 30 GHEALO NC(=[NH+]OCc1cccc(Br)c1)c1ccc(N2CCCCC2)nc1 ZINC000058498544 526805132 /nfs/dbraw/zinc/80/51/32/526805132.db2.gz KQDNDBSEULWQCR-UHFFFAOYSA-N 1 2 389.297 3.672 50 30 GHEALO N#Cc1nc(-c2cccs2)oc1NC[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000027748719 207329911 /nfs/dbraw/zinc/32/99/11/207329911.db2.gz LFUPSHOGACWRND-KRWDZBQOSA-N 1 2 380.473 3.760 50 30 GHEALO N#Cc1nc(-c2ccccc2)oc1NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000027794086 207331389 /nfs/dbraw/zinc/33/13/89/207331389.db2.gz HDUKAYIXZGZSGU-KRWDZBQOSA-N 1 2 380.473 3.760 50 30 GHEALO CC[NH+]1CCN(c2ccc(C(=O)/C=C/c3ccc(OC)cc3OC)cc2F)CC1 ZINC000012609590 521697084 /nfs/dbraw/zinc/69/70/84/521697084.db2.gz NORJAHCBDFXTSH-JXMROGBWSA-N 1 2 398.478 3.881 50 30 GHEALO O=C(/C=C/N1CC[NH+](Cc2ccc(F)cc2)CC1)c1ccc(OC(F)F)cc1 ZINC000020028570 527597168 /nfs/dbraw/zinc/59/71/68/527597168.db2.gz IUCYETKDKSQERH-MDZDMXLPSA-N 1 2 390.405 3.941 50 30 GHEALO COc1cc(C(N)=[NH+]OCc2coc(-c3cccs3)n2)ccc1OC(F)F ZINC000039969547 570409483 /nfs/dbraw/zinc/40/94/83/570409483.db2.gz ZYNXMXIEYIASGG-UHFFFAOYSA-N 1 2 395.387 3.850 50 30 GHEALO CC[NH+]=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000006240619 570473486 /nfs/dbraw/zinc/47/34/86/570473486.db2.gz FTCFZEHIRWFPEI-GOSISDBHSA-N 1 2 397.500 3.748 50 30 GHEALO COc1ccccc1[C@@H]1c2c(N)nc(SC)[nH+]c2NC2=C1C(=O)CC(C)(C)C2 ZINC000012536992 570678751 /nfs/dbraw/zinc/67/87/51/570678751.db2.gz PGCXLLORCDNQHL-HNNXBMFYSA-N 1 2 396.516 3.990 50 30 GHEALO N#Cc1nc(-c2cccs2)oc1NC[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000027748711 207330145 /nfs/dbraw/zinc/33/01/45/207330145.db2.gz LFUPSHOGACWRND-QGZVFWFLSA-N 1 2 380.473 3.760 50 30 GHEALO N#Cc1nc(-c2ccccc2F)oc1NC[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000027750395 207331138 /nfs/dbraw/zinc/33/11/38/207331138.db2.gz UXGVOQLDBKUWBC-FQEVSTJZSA-N 1 2 392.434 3.838 50 30 GHEALO N#Cc1ccsc1NC(=O)C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000007988728 221021259 /nfs/dbraw/zinc/02/12/59/221021259.db2.gz HZQOLTNBYMLUEK-INIZCTEOSA-N 1 2 383.473 3.557 50 30 GHEALO N#Cc1ccsc1NC(=O)C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000007988728 221021261 /nfs/dbraw/zinc/02/12/61/221021261.db2.gz HZQOLTNBYMLUEK-INIZCTEOSA-N 1 2 383.473 3.557 50 30 GHEALO Cc1cc(C)c(C#N)c(N2CCC[C@H](c3cc(N4CCCC4)nc(C)[nH+]3)C2)n1 ZINC000072462491 136171086 /nfs/dbraw/zinc/17/10/86/136171086.db2.gz AJIJWWCXDZUUGC-SFHVURJKSA-N 1 2 376.508 3.653 50 30 GHEALO CC[NH+](CC)c1ccc(N/N=C2\Oc3ccc4c(C)cc(=O)oc4c3C2=O)cc1 ZINC000006569943 570480042 /nfs/dbraw/zinc/48/00/42/570480042.db2.gz WGNVRQUZHJDGTK-GYHWCHFESA-N 1 2 391.427 3.948 50 30 GHEALO N#Cc1ccc(Cl)cc1NC(=O)C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1 ZINC000007927215 856128368 /nfs/dbraw/zinc/12/83/68/856128368.db2.gz CAZMSDNJEBNGKO-INIZCTEOSA-N 1 2 389.908 3.893 50 30 GHEALO N#Cc1ccc(Cl)cc1NC(=O)C[N@H+](Cc1cccs1)C[C@@H]1CCCO1 ZINC000007927215 856128376 /nfs/dbraw/zinc/12/83/76/856128376.db2.gz CAZMSDNJEBNGKO-INIZCTEOSA-N 1 2 389.908 3.893 50 30 GHEALO N#Cc1ccsc1NC(=O)CC[N@@H+]1CCO[C@H](c2ccc(Cl)cc2)C1 ZINC000040154701 856684775 /nfs/dbraw/zinc/68/47/75/856684775.db2.gz QNKXQGATFXZEPB-INIZCTEOSA-N 1 2 375.881 3.675 50 30 GHEALO N#Cc1ccsc1NC(=O)CC[N@H+]1CCO[C@H](c2ccc(Cl)cc2)C1 ZINC000040154701 856684777 /nfs/dbraw/zinc/68/47/77/856684777.db2.gz QNKXQGATFXZEPB-INIZCTEOSA-N 1 2 375.881 3.675 50 30 GHEALO C=CC[NH+](CC=C)CC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@H](C)C2 ZINC000000952383 206249077 /nfs/dbraw/zinc/24/90/77/206249077.db2.gz WOJNBBXAELTWOI-AWEZNQCLSA-N 1 2 376.522 3.662 50 30 GHEALO C[C@@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc4c(c2)OCO4)O3)C1 ZINC000020611371 524231035 /nfs/dbraw/zinc/23/10/35/524231035.db2.gz UKJAQMZQDMSSSC-YYLUKMIBSA-N 1 2 393.439 3.969 50 30 biogenic GHEALO C[C@@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc4c(c2)OCO4)O3)C1 ZINC000020611371 524231042 /nfs/dbraw/zinc/23/10/42/524231042.db2.gz UKJAQMZQDMSSSC-YYLUKMIBSA-N 1 2 393.439 3.969 50 30 biogenic GHEALO CSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(O)cc1 ZINC000033615758 526213066 /nfs/dbraw/zinc/21/30/66/526213066.db2.gz MPRKSJBINFVNCF-CQSZACIVSA-N 1 2 382.489 3.687 50 30 GHEALO [NH2+]=C(NOC(=O)C(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004905762 570362484 /nfs/dbraw/zinc/36/24/84/570362484.db2.gz LIKNCXQJSAJBET-UHFFFAOYSA-N 1 2 375.384 3.590 50 30 GHEALO CCn1c2ccc(C#N)cc2[nH+]c1NCc1cc2c(cc1OC(F)F)OCO2 ZINC000170607131 570864227 /nfs/dbraw/zinc/86/42/27/570864227.db2.gz QZFGVVGOSVXSES-UHFFFAOYSA-N 1 2 386.358 3.870 50 30 GHEALO C[C@H](C(=O)Nc1ccccc1Cl)[N@@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000052801191 570907813 /nfs/dbraw/zinc/90/78/13/570907813.db2.gz CKHVIGULLHPXKL-MRXNPFEDSA-N 1 2 382.895 3.751 50 30 GHEALO C[C@H](C(=O)Nc1ccccc1Cl)[N@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000052801191 570907817 /nfs/dbraw/zinc/90/78/17/570907817.db2.gz CKHVIGULLHPXKL-MRXNPFEDSA-N 1 2 382.895 3.751 50 30 GHEALO O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C\c1ccc2c(c1)OCO2 ZINC000002133426 206292385 /nfs/dbraw/zinc/29/23/85/206292385.db2.gz OGWHLYVANZQMBK-JAIQZWGSSA-N 1 2 379.412 3.723 50 30 biogenic GHEALO CC(C)[C@H](NC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)c1ccccc1 ZINC000022425951 207253304 /nfs/dbraw/zinc/25/33/04/207253304.db2.gz HOLPCFQQKUWLCH-QFIPXVFZSA-N 1 2 376.504 3.783 50 30 GHEALO C[C@@H](c1nnc(Sc2ccc(C#N)cn2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000024834699 207296000 /nfs/dbraw/zinc/29/60/00/207296000.db2.gz AHQVSZIZACDOOW-LBPRGKRZSA-N 1 2 384.896 3.961 50 30 GHEALO CCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccncc1 ZINC000004331429 570575428 /nfs/dbraw/zinc/57/54/28/570575428.db2.gz VERFOJHXKWUGDK-AWEZNQCLSA-N 1 2 381.505 3.766 50 30 GHEALO NC(=[NH+]OCc1nnc(-c2ccccc2C(F)(F)F)o1)c1ccc(F)c(F)c1 ZINC000065205219 570729209 /nfs/dbraw/zinc/72/92/09/570729209.db2.gz FQLKYOIIZZVVCI-UHFFFAOYSA-N 1 2 398.291 3.871 50 30 GHEALO CC(=[NH+]NC(=S)Nc1ccc(C)c(C)c1)c1ccc(N2CCOCC2)cc1 ZINC000254846451 917107056 /nfs/dbraw/zinc/10/70/56/917107056.db2.gz LHKKRGHSIHBOSH-UHFFFAOYSA-N 1 2 382.533 3.851 50 30 GHEALO CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000082071312 521804661 /nfs/dbraw/zinc/80/46/61/521804661.db2.gz AVYMPTCQCIXQNK-HOCLYGCPSA-N 1 2 399.457 3.958 50 30 GHEALO CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000082071312 521804673 /nfs/dbraw/zinc/80/46/73/521804673.db2.gz AVYMPTCQCIXQNK-HOCLYGCPSA-N 1 2 399.457 3.958 50 30 GHEALO COc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCC3)C2=O)c1OC ZINC000020611362 525767432 /nfs/dbraw/zinc/76/74/32/525767432.db2.gz QGBIMGAPWAPGLR-UNOMPAQXSA-N 1 2 381.428 3.621 50 30 biogenic GHEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+]2CCc3ccccc3C2)c1C#N ZINC000036437845 570706220 /nfs/dbraw/zinc/70/62/20/570706220.db2.gz OIWJWJYACZFQAA-UHFFFAOYSA-N 1 2 388.471 3.615 50 30 GHEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+]2CCc3ccccc3C2)c1C#N ZINC000036437845 570706222 /nfs/dbraw/zinc/70/62/22/570706222.db2.gz OIWJWJYACZFQAA-UHFFFAOYSA-N 1 2 388.471 3.615 50 30 GHEALO C[C@H](c1nnc(Sc2ccc(C#N)cn2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000024834694 207296152 /nfs/dbraw/zinc/29/61/52/207296152.db2.gz AHQVSZIZACDOOW-GFCCVEGCSA-N 1 2 384.896 3.961 50 30 GHEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C\c1ccc(C(=O)OC)cc1)O2 ZINC000036065986 520741910 /nfs/dbraw/zinc/74/19/10/520741910.db2.gz ZWGWLEKZFBFZLT-XDHOZWIPSA-N 1 2 381.428 3.637 50 30 GHEALO C[C@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc4c(c2)OCO4)O3)C1 ZINC000020611373 524092910 /nfs/dbraw/zinc/09/29/10/524092910.db2.gz UKJAQMZQDMSSSC-LKEIMFIWSA-N 1 2 393.439 3.969 50 30 biogenic GHEALO C[C@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc4c(c2)OCO4)O3)C1 ZINC000020611373 524092917 /nfs/dbraw/zinc/09/29/17/524092917.db2.gz UKJAQMZQDMSSSC-LKEIMFIWSA-N 1 2 393.439 3.969 50 30 biogenic GHEALO CC(C)(C)N=C1Nc2ccccc2C[NH2+][C@]12CCN(C(=O)Cc1cccs1)C2 ZINC000065265950 570768977 /nfs/dbraw/zinc/76/89/77/570768977.db2.gz CGMNLNLZJUBWKQ-QFIPXVFZSA-N 1 2 396.560 3.674 50 30 GHEALO COc1ccc(C(=O)C[NH+]2CCC(COCc3ccc(C#N)cc3)CC2)cc1 ZINC000077191701 859510540 /nfs/dbraw/zinc/51/05/40/859510540.db2.gz DBALTHUDFNIJMQ-UHFFFAOYSA-N 1 2 378.472 3.678 50 30 GHEALO CC[NH+](CC)[C@H](CNS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1Cl ZINC000012803359 859591257 /nfs/dbraw/zinc/59/12/57/859591257.db2.gz PFSQSTNNRVVDJG-LJQANCHMSA-N 1 2 391.924 3.573 50 30 GHEALO C=CC[NH+]1CCN(c2nn3c(nc(-c4ccccc4)c3NC(C)(C)C)s2)CC1 ZINC000064452010 209134913 /nfs/dbraw/zinc/13/49/13/209134913.db2.gz KXXGKJQCQMVIDF-UHFFFAOYSA-N 1 2 396.564 3.976 50 30 GHEALO CCCCCCCCCC(=O)N[C@H](C[NH+]1CCOCC1)[C@H](O)c1ccccc1 ZINC000029747239 207366581 /nfs/dbraw/zinc/36/65/81/207366581.db2.gz UYNCFCUHRNOSCN-FYYLOGMGSA-N 1 2 390.568 3.678 50 30 in-vitro GHEALO N#Cc1ccc(NC(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1Cl ZINC000058120392 136154311 /nfs/dbraw/zinc/15/43/11/136154311.db2.gz SCZMDEQYFDJHMD-UHFFFAOYSA-N 1 2 389.286 3.626 50 30 GHEALO C[NH+](C)c1ccc(N2CC(=O)C(c3nc(-c4ccc(F)cc4)cs3)=C2N)cc1 ZINC000034769569 522220148 /nfs/dbraw/zinc/22/01/48/522220148.db2.gz GZXGKFUFNUGQQR-UHFFFAOYSA-N 1 2 394.475 3.732 50 30 GHEALO O=C1CCCC2=C1[C@H](c1cccnc1)[NH+]=C(Nc1nc3ccccc3s1)N2 ZINC000019890763 526969137 /nfs/dbraw/zinc/96/91/37/526969137.db2.gz FWCFVSABIOTGAM-SFHVURJKSA-N 1 2 375.457 3.811 50 30 GHEALO C[C@@H](C(=O)Nc1ccccc1Cl)[N@@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000052801190 570907974 /nfs/dbraw/zinc/90/79/74/570907974.db2.gz CKHVIGULLHPXKL-INIZCTEOSA-N 1 2 382.895 3.751 50 30 GHEALO C[C@@H](C(=O)Nc1ccccc1Cl)[N@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000052801190 570907976 /nfs/dbraw/zinc/90/79/76/570907976.db2.gz CKHVIGULLHPXKL-INIZCTEOSA-N 1 2 382.895 3.751 50 30 GHEALO C[N@H+](Cc1cc(Br)cs1)[C@@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000083862035 570973759 /nfs/dbraw/zinc/97/37/59/570973759.db2.gz WUQIKIATYXNALM-MRXNPFEDSA-N 1 2 390.306 3.620 50 30 GHEALO C[N@@H+](Cc1cc(Br)cs1)[C@@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000083862035 570973760 /nfs/dbraw/zinc/97/37/60/570973760.db2.gz WUQIKIATYXNALM-MRXNPFEDSA-N 1 2 390.306 3.620 50 30 GHEALO Cn1cc[nH+]c1[C@@H]1CCCN(C(=O)/C=C/c2cn(CCC#N)c3ccccc23)C1 ZINC000225524961 856625071 /nfs/dbraw/zinc/62/50/71/856625071.db2.gz QGKWZWLZOYUSQI-JBVUFVISSA-N 1 2 387.487 3.708 50 30 GHEALO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2cccc[nH+]2)CC1 ZINC000006870858 856745610 /nfs/dbraw/zinc/74/56/10/856745610.db2.gz KWNXSLZVKHIZMK-UHFFFAOYSA-N 1 2 396.498 3.952 50 30 GHEALO C=CCn1c2ccccc2n(C[C@H](O)COc2ccc(Cl)cc2Cl)c1=[NH2+] ZINC000020351292 206251626 /nfs/dbraw/zinc/25/16/26/206251626.db2.gz RKZQJYXXGJBSNG-AWEZNQCLSA-N 1 2 392.286 3.855 50 30 GHEALO CCOc1ccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1OC ZINC000019879382 520853010 /nfs/dbraw/zinc/85/30/10/520853010.db2.gz WGFCPHLEOVHMTL-HZHRSRAPSA-N 1 2 387.911 3.899 50 30 GHEALO CCc1[nH+]c2ccccc2n1CC(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000024507165 570884508 /nfs/dbraw/zinc/88/45/08/570884508.db2.gz PZUXXZYFUVQSDJ-UHFFFAOYSA-N 1 2 385.389 3.785 50 30 GHEALO OCCC#Cc1ccc(-c2c(-c3ccccc3)ncn2CCn2cc[nH+]c2)cc1 ZINC000065421915 571000806 /nfs/dbraw/zinc/00/08/06/571000806.db2.gz CZKLBWVQKPCJKM-UHFFFAOYSA-N 1 2 382.467 3.848 50 30 GHEALO Cc1nnc(N=C(n2cc[nH+]c2)N2N=C(C)S[C@@H]2c2ccc(C)cc2)s1 ZINC000252616604 571018246 /nfs/dbraw/zinc/01/82/46/571018246.db2.gz KBOONHVZIJDWBF-OAHLLOKOSA-N 1 2 383.506 3.968 50 30 GHEALO CCCCCCCCCC(=O)N[C@H](C[NH+]1CCOCC1)[C@@H](O)c1ccccc1 ZINC000014294763 207019263 /nfs/dbraw/zinc/01/92/63/207019263.db2.gz UYNCFCUHRNOSCN-GGAORHGYSA-N 1 2 390.568 3.678 50 30 in-vitro GHEALO Cc1ccc([C@H](CNc2oc(-c3ccco3)nc2C#N)[NH+]2CCOCC2)cc1 ZINC000027792954 207329643 /nfs/dbraw/zinc/32/96/43/207329643.db2.gz OHBBSYFOKISYNF-SFHVURJKSA-N 1 2 378.432 3.600 50 30 GHEALO N#Cc1nc(C2CC2)oc1N1CC[NH+](Cc2ccccc2Br)CC1 ZINC000096689434 208319953 /nfs/dbraw/zinc/31/99/53/208319953.db2.gz AJXBEKJSSWCJAW-UHFFFAOYSA-N 1 2 387.281 3.508 50 30 GHEALO C=CC[N@H+](Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1)Cc1ccc(OC)cc1 ZINC000054272713 518797823 /nfs/dbraw/zinc/79/78/23/518797823.db2.gz OBNJPSOBWJFLJY-UHFFFAOYSA-N 1 2 380.404 3.842 50 30 GHEALO C=CC[N@@H+](Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1)Cc1ccc(OC)cc1 ZINC000054272713 518797829 /nfs/dbraw/zinc/79/78/29/518797829.db2.gz OBNJPSOBWJFLJY-UHFFFAOYSA-N 1 2 380.404 3.842 50 30 GHEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(Cl)cc2)O3)CC1 ZINC000022575511 521686752 /nfs/dbraw/zinc/68/67/52/521686752.db2.gz QFWAFXZZSLRACV-MOSHPQCFSA-N 1 2 398.890 3.799 50 30 GHEALO COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3C[NH+](C)C)C1=O)cn2C ZINC000028182519 525599597 /nfs/dbraw/zinc/59/95/97/525599597.db2.gz KNOHSJZKBFUZQM-UKWGHVSLSA-N 1 2 378.428 3.570 50 30 GHEALO CSc1nc2sc3c(c2c(N=NCc2ccc(F)cc2)n1)CC[N@H+](C)C3 ZINC000020814298 570281551 /nfs/dbraw/zinc/28/15/51/570281551.db2.gz QXEJSVXQQOGYTN-AWQFTUOYSA-N 1 2 387.509 3.986 50 30 GHEALO CSc1nc2sc3c(c2c(N=NCc2ccc(F)cc2)n1)CC[N@@H+](C)C3 ZINC000020814298 570281554 /nfs/dbraw/zinc/28/15/54/570281554.db2.gz QXEJSVXQQOGYTN-AWQFTUOYSA-N 1 2 387.509 3.986 50 30 GHEALO CCN(CC)c1ccc(C=[NH+]N2C(=S)N=NC2c2ccc(OC)cc2)cc1 ZINC000239248106 570428607 /nfs/dbraw/zinc/42/86/07/570428607.db2.gz YBOXXXHKWXQAMZ-UHFFFAOYSA-N 1 2 381.505 3.971 50 30 GHEALO CC(C)(C)N=C1Nc2ccccc2C[NH2+][C@@]12CCN(C(=O)Cc1cccs1)C2 ZINC000065265949 570769007 /nfs/dbraw/zinc/76/90/07/570769007.db2.gz CGMNLNLZJUBWKQ-JOCHJYFZSA-N 1 2 396.560 3.674 50 30 GHEALO C[C@H](C(=O)Nc1sccc1C#N)[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000252444156 570957116 /nfs/dbraw/zinc/95/71/16/570957116.db2.gz GPBCETUJPBBRPG-PBHICJAKSA-N 1 2 397.500 3.945 50 30 GHEALO C[C@H](C(=O)Nc1sccc1C#N)[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000252444156 570957119 /nfs/dbraw/zinc/95/71/19/570957119.db2.gz GPBCETUJPBBRPG-PBHICJAKSA-N 1 2 397.500 3.945 50 30 GHEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(-c4ccc(F)cc4)o3)CC2)cc1 ZINC000012781015 571034756 /nfs/dbraw/zinc/03/47/56/571034756.db2.gz LXNHJRNUHLFVIB-UHFFFAOYSA-N 1 2 389.430 3.915 50 30 GHEALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)N3CCC[C@@](C)(C#N)C3)csc2C1 ZINC000426477550 534361906 /nfs/dbraw/zinc/36/19/06/534361906.db2.gz KLMZDKQLXJOECV-NRFANRHFSA-N 1 2 398.532 3.677 50 30 GHEALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)N3CCC[C@@](C)(C#N)C3)csc2C1 ZINC000426477550 534361907 /nfs/dbraw/zinc/36/19/07/534361907.db2.gz KLMZDKQLXJOECV-NRFANRHFSA-N 1 2 398.532 3.677 50 30 GHEALO C=CCOc1ccc(C[N@@H+](C)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)cc1 ZINC000012810919 519031276 /nfs/dbraw/zinc/03/12/76/519031276.db2.gz JISPTKAPYXDRPI-HXOBKFHXSA-N 1 2 399.535 3.778 50 30 GHEALO C=CCOc1ccc(C[N@H+](C)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)cc1 ZINC000012810919 519031282 /nfs/dbraw/zinc/03/12/82/519031282.db2.gz JISPTKAPYXDRPI-HXOBKFHXSA-N 1 2 399.535 3.778 50 30 GHEALO Cc1noc(C)c1C(=O)ONC(=[NH2+])c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000004390475 526474980 /nfs/dbraw/zinc/47/49/80/526474980.db2.gz YNXSJDURFHYWTN-UHFFFAOYSA-N 1 2 395.259 3.806 50 30 GHEALO COc1ccc(/C(C)=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1OC ZINC000020171103 570245982 /nfs/dbraw/zinc/24/59/82/570245982.db2.gz VUTNYSJIEPHQND-XQNSMLJCSA-N 1 2 387.911 3.899 50 30 GHEALO N#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCC(C(=O)Nc2ccccc2)CC1 ZINC000012972127 210036188 /nfs/dbraw/zinc/03/61/88/210036188.db2.gz DPXYIYPVIPZHGF-UHFFFAOYSA-N 1 2 396.878 3.501 50 30 GHEALO Cc1nc2cc(F)ccc2cc1C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000012905706 210026055 /nfs/dbraw/zinc/02/60/55/210026055.db2.gz JQEVVKMGVUEIGP-UHFFFAOYSA-N 1 2 388.446 3.512 50 30 GHEALO CC[NH+]=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000100064722 521508596 /nfs/dbraw/zinc/50/85/96/521508596.db2.gz FTCFZEHIRWFPEI-SFHVURJKSA-N 1 2 397.500 3.748 50 30 GHEALO CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000082071310 521805478 /nfs/dbraw/zinc/80/54/78/521805478.db2.gz AVYMPTCQCIXQNK-ZBFHGGJFSA-N 1 2 399.457 3.958 50 30 GHEALO CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000082071310 521805483 /nfs/dbraw/zinc/80/54/83/521805483.db2.gz AVYMPTCQCIXQNK-ZBFHGGJFSA-N 1 2 399.457 3.958 50 30 GHEALO COc1ccc(/C(C)=N\N2CC[NH+](Cc3ccccc3Cl)CC2)cc1OC ZINC000019893451 523365524 /nfs/dbraw/zinc/36/55/24/523365524.db2.gz YQBCQHHWQQFJBZ-KQWNVCNZSA-N 1 2 387.911 3.899 50 30 GHEALO Cc1cc(C)cc(OCC[N@@H+](C)CC(=O)Nc2nnc(-c3ccccc3)o2)c1 ZINC000026908992 524448422 /nfs/dbraw/zinc/44/84/22/524448422.db2.gz RTMMAAJBURAALR-UHFFFAOYSA-N 1 2 380.448 3.952 50 30 GHEALO Cc1cc(C)cc(OCC[N@H+](C)CC(=O)Nc2nnc(-c3ccccc3)o2)c1 ZINC000026908992 524448436 /nfs/dbraw/zinc/44/84/36/524448436.db2.gz RTMMAAJBURAALR-UHFFFAOYSA-N 1 2 380.448 3.952 50 30 GHEALO Cc1cc(C)[nH+]c(NNC=C2C(=O)C(c3ccccc3)=C(O)c3ccccc32)n1 ZINC000017730245 524589098 /nfs/dbraw/zinc/58/90/98/524589098.db2.gz HKVZMZKQCGSCLI-ACSPXDACSA-N 1 2 384.439 3.600 50 30 GHEALO COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)C[N@H+](C)Cc2ccco2)cc1 ZINC000012550611 570854439 /nfs/dbraw/zinc/85/44/39/570854439.db2.gz FLKQTAIYSRSJTR-UHFFFAOYSA-N 1 2 392.459 3.638 50 30 GHEALO COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)C[N@@H+](C)Cc2ccco2)cc1 ZINC000012550611 570854442 /nfs/dbraw/zinc/85/44/42/570854442.db2.gz FLKQTAIYSRSJTR-UHFFFAOYSA-N 1 2 392.459 3.638 50 30 GHEALO Cn1c2cc(C#N)ccc2[nH+]c1NCc1cn(-c2cccc(Cl)c2Cl)nn1 ZINC000170597586 570855634 /nfs/dbraw/zinc/85/56/34/570855634.db2.gz NCWWAXZHEJAVNE-UHFFFAOYSA-N 1 2 398.257 3.945 50 30 GHEALO Cc1ccc(/C(C[N@@H+]2Cc3ccccc3C[C@@H]2C(=O)NC(C)(C)C)=N\O)cc1 ZINC000005745124 570919929 /nfs/dbraw/zinc/91/99/29/570919929.db2.gz NOZXGYGSNGFYJO-VUSVCRIZSA-N 1 2 379.504 3.515 50 30 GHEALO Cc1ccc(/C(C[N@H+]2Cc3ccccc3C[C@@H]2C(=O)NC(C)(C)C)=N\O)cc1 ZINC000005745124 570919933 /nfs/dbraw/zinc/91/99/33/570919933.db2.gz NOZXGYGSNGFYJO-VUSVCRIZSA-N 1 2 379.504 3.515 50 30 GHEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)Cc1cc(Br)cs1 ZINC000052847759 570950885 /nfs/dbraw/zinc/95/08/85/570950885.db2.gz YYBQTJNVJBFJLA-NSHDSACASA-N 1 2 378.295 3.841 50 30 GHEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)Cc1cc(Br)cs1 ZINC000052847759 570950886 /nfs/dbraw/zinc/95/08/86/570950886.db2.gz YYBQTJNVJBFJLA-NSHDSACASA-N 1 2 378.295 3.841 50 30 GHEALO COc1ccc(Oc2ccc(C(=[NH2+])NOC(=O)C(C)(C)C)cc2[N+](=O)[O-])cc1 ZINC000004394419 524991441 /nfs/dbraw/zinc/99/14/41/524991441.db2.gz SMMXPTVGZFJSLJ-UHFFFAOYSA-N 1 2 387.392 3.605 50 30 GHEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccs1 ZINC000001464350 526834403 /nfs/dbraw/zinc/83/44/03/526834403.db2.gz DNCQLHXAVROTJT-MRXNPFEDSA-N 1 2 399.497 3.675 50 30 GHEALO C=CC[NH+]1CCN(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)CC1 ZINC000057427862 862090698 /nfs/dbraw/zinc/09/06/98/862090698.db2.gz UGTOOSWCOWATQN-UHFFFAOYSA-N 1 2 390.487 3.619 50 30 GHEALO C#CC[N@H+]1CCCC[C@H]1C(=O)N[C@@H](C)c1sc(-c2ccccc2F)nc1C ZINC000072284848 570473846 /nfs/dbraw/zinc/47/38/46/570473846.db2.gz FLRKONFLBFSADV-KSSFIOAISA-N 1 2 385.508 3.923 50 30 GHEALO C#CC[N@@H+]1CCCC[C@H]1C(=O)N[C@@H](C)c1sc(-c2ccccc2F)nc1C ZINC000072284848 570473849 /nfs/dbraw/zinc/47/38/49/570473849.db2.gz FLRKONFLBFSADV-KSSFIOAISA-N 1 2 385.508 3.923 50 30 GHEALO CC1CC[NH+](Cc2nc3scc(-c4cccs4)c3c(=O)n2CC#N)CC1 ZINC000007768155 571034423 /nfs/dbraw/zinc/03/44/23/571034423.db2.gz PWFSAIWPXBSXRG-UHFFFAOYSA-N 1 2 384.530 3.942 50 30 GHEALO CCOC(=O)c1sc2nccc(N(C)C)c2c1/[NH+]=C/NOCc1ccccc1 ZINC000008828921 856375653 /nfs/dbraw/zinc/37/56/53/856375653.db2.gz LLBPKAIWBYHSTJ-UHFFFAOYSA-N 1 2 398.488 3.920 50 30 GHEALO C=C(C)C[N@@H+](CC)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C ZINC000055054235 518600304 /nfs/dbraw/zinc/60/03/04/518600304.db2.gz GBHPAUJSTXEBTI-UHFFFAOYSA-N 1 2 389.565 3.911 50 30 GHEALO C=C(C)C[N@H+](CC)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C ZINC000055054235 518600312 /nfs/dbraw/zinc/60/03/12/518600312.db2.gz GBHPAUJSTXEBTI-UHFFFAOYSA-N 1 2 389.565 3.911 50 30 GHEALO CN1c2ccccc2C(C)(C)/C1=C/C(=O)C[N@H+](C)Cc1ccc2c(c1)OCO2 ZINC000017307118 522421498 /nfs/dbraw/zinc/42/14/98/522421498.db2.gz QLULEUDZOUQGIP-UUYOSTAYSA-N 1 2 378.472 3.728 50 30 GHEALO CN1c2ccccc2C(C)(C)/C1=C/C(=O)C[N@@H+](C)Cc1ccc2c(c1)OCO2 ZINC000017307118 522421506 /nfs/dbraw/zinc/42/15/06/522421506.db2.gz QLULEUDZOUQGIP-UUYOSTAYSA-N 1 2 378.472 3.728 50 30 GHEALO COc1ccc(/C(C)=N\N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1OC ZINC000019772982 523363401 /nfs/dbraw/zinc/36/34/01/523363401.db2.gz VUTNYSJIEPHQND-KQWNVCNZSA-N 1 2 387.911 3.899 50 30 GHEALO C[NH+]=C(Nc1cccc(Cl)c1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000096544394 523672882 /nfs/dbraw/zinc/67/28/82/523672882.db2.gz TWGXDJIQAJPNNO-OAHLLOKOSA-N 1 2 391.855 3.751 50 30 GHEALO COc1ccc([C@@H]2c3c(N)nc(SC)[nH+]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004331383 570575224 /nfs/dbraw/zinc/57/52/24/570575224.db2.gz SMUPDCFOKKKTKW-HNNXBMFYSA-N 1 2 396.516 3.990 50 30 GHEALO CCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccnc1 ZINC000004331426 570575543 /nfs/dbraw/zinc/57/55/43/570575543.db2.gz QEZPFBRMLRVOMW-AWEZNQCLSA-N 1 2 381.505 3.766 50 30 GHEALO C[C@@H](C(=O)Nc1sccc1C#N)[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000036479399 570721220 /nfs/dbraw/zinc/72/12/20/570721220.db2.gz GPBCETUJPBBRPG-YOEHRIQHSA-N 1 2 397.500 3.945 50 30 GHEALO C[C@@H](C(=O)Nc1sccc1C#N)[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000036479399 570721223 /nfs/dbraw/zinc/72/12/23/570721223.db2.gz GPBCETUJPBBRPG-YOEHRIQHSA-N 1 2 397.500 3.945 50 30 GHEALO COc1ccc(C2(C/[NH+]=C\c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1OC ZINC000102910074 570871346 /nfs/dbraw/zinc/87/13/46/570871346.db2.gz HMXXYRRJSAQRKA-HMAPJEAMSA-N 1 2 384.432 3.779 50 30 GHEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/C=C/c2ccccc2)O3)CC1 ZINC000022930735 209236989 /nfs/dbraw/zinc/23/69/89/209236989.db2.gz SVOGPOIFXQFHAB-DDIODMMUSA-N 1 2 390.483 3.702 50 30 GHEALO N#Cc1nc(-c2cccc(F)c2)oc1NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000096346383 211336585 /nfs/dbraw/zinc/33/65/85/211336585.db2.gz WICJZIJNAFPPOU-KRWDZBQOSA-N 1 2 398.463 3.899 50 30 GHEALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)N3CCC[C@](C)(C#N)C3)csc2C1 ZINC000426477551 534359754 /nfs/dbraw/zinc/35/97/54/534359754.db2.gz KLMZDKQLXJOECV-OAQYLSRUSA-N 1 2 398.532 3.677 50 30 GHEALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)N3CCC[C@](C)(C#N)C3)csc2C1 ZINC000426477551 534359763 /nfs/dbraw/zinc/35/97/63/534359763.db2.gz KLMZDKQLXJOECV-OAQYLSRUSA-N 1 2 398.532 3.677 50 30 GHEALO C=CCN(Cc1[nH+]ccn1Cc1cccc(OC)c1)C(=O)c1cccc(F)c1 ZINC000006723891 518801468 /nfs/dbraw/zinc/80/14/68/518801468.db2.gz XAMWZYQMMHTMMT-UHFFFAOYSA-N 1 2 379.435 3.908 50 30 GHEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(C(=O)OC)cc1)O2 ZINC000020624547 520741569 /nfs/dbraw/zinc/74/15/69/520741569.db2.gz ZWGWLEKZFBFZLT-UNOMPAQXSA-N 1 2 381.428 3.637 50 30 GHEALO CC(C)[C@@H](NC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)c1ccccc1 ZINC000022425948 570890524 /nfs/dbraw/zinc/89/05/24/570890524.db2.gz HOLPCFQQKUWLCH-JOCHJYFZSA-N 1 2 376.504 3.783 50 30 GHEALO C=CCOc1cc(Cl)c(CN2CC[NH+](Cc3ccco3)CC2)cc1OC ZINC000820491551 862010532 /nfs/dbraw/zinc/01/05/32/862010532.db2.gz IMRASKUNASKXBG-UHFFFAOYSA-N 1 2 376.884 3.824 50 30 GHEALO C[C@H](C(=O)Nc1sccc1C#N)[NH+]1CCC(c2nc3ccccc3o2)CC1 ZINC000024985766 900231089 /nfs/dbraw/zinc/23/10/89/900231089.db2.gz HAIJBHJQSRMVHV-CYBMUJFWSA-N 1 2 380.473 3.968 50 30 GHEALO O=C1C(=C2CCCCCCN2)C(NC2=[NH+]CCCCC2)=NN1c1ccccc1 ZINC000104848402 904732832 /nfs/dbraw/zinc/73/28/32/904732832.db2.gz FIXFUNJASNCVBB-CZIZESTLSA-N 1 2 379.508 3.717 50 30 GHEALO C=CC[NH+](CC=C)CC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@H](C)C2 ZINC000000952384 209167220 /nfs/dbraw/zinc/16/72/20/209167220.db2.gz WOJNBBXAELTWOI-CQSZACIVSA-N 1 2 376.522 3.662 50 30 GHEALO Cc1ccccc1N1CCN(c2[nH+]cccc2CNc2cccc(C#N)n2)CC1 ZINC000067946328 211031223 /nfs/dbraw/zinc/03/12/23/211031223.db2.gz XUWYUBHVUSVTSG-UHFFFAOYSA-N 1 2 384.487 3.595 50 30 GHEALO CC[NH+]1CCN(c2ccc(C(=O)/C=C/c3ccccc3[N+](=O)[O-])cc2F)CC1 ZINC000007586386 570326702 /nfs/dbraw/zinc/32/67/02/570326702.db2.gz HFVGOMFXDMMYMX-CSKARUKUSA-N 1 2 383.423 3.772 50 30 GHEALO CCN(CC)c1ccc(C=[NH+]Nc2nnc(SCc3ccccn3)[nH]2)cc1 ZINC000006869643 570497588 /nfs/dbraw/zinc/49/75/88/570497588.db2.gz DSLGWMYUNBIDFI-FYJGNVAPSA-N 1 2 381.509 3.784 50 30 GHEALO Cc1c(C)n(-c2ccccc2)c(NC(=O)C[N@@H+]2CCc3ccccc3C2)c1C#N ZINC000012485835 570821488 /nfs/dbraw/zinc/82/14/88/570821488.db2.gz IAWCIVNDQKZNAS-UHFFFAOYSA-N 1 2 384.483 3.963 50 30 GHEALO Cc1c(C)n(-c2ccccc2)c(NC(=O)C[N@H+]2CCc3ccccc3C2)c1C#N ZINC000012485835 570821489 /nfs/dbraw/zinc/82/14/89/570821489.db2.gz IAWCIVNDQKZNAS-UHFFFAOYSA-N 1 2 384.483 3.963 50 30 GHEALO C(#CC[NH+]1CCOCC1)COCCCOC(c1ccccc1)c1ccccc1 ZINC000020029007 518368209 /nfs/dbraw/zinc/36/82/09/518368209.db2.gz AJOOPELYOIBZIH-UHFFFAOYSA-N 1 2 379.500 3.535 50 30 GHEALO C=CC[N@@H+](Cc1ccc(Br)s1)Cc1cc(=O)n2ccccc2n1 ZINC000014021890 518776986 /nfs/dbraw/zinc/77/69/86/518776986.db2.gz FBYZRWTYVBUAEU-UHFFFAOYSA-N 1 2 390.306 3.707 50 30 GHEALO C=CC[N@H+](Cc1ccc(Br)s1)Cc1cc(=O)n2ccccc2n1 ZINC000014021890 518776991 /nfs/dbraw/zinc/77/69/91/518776991.db2.gz FBYZRWTYVBUAEU-UHFFFAOYSA-N 1 2 390.306 3.707 50 30 GHEALO CCCCCCCOC(=O)C1=C(C)[NH+]=C2N=CNN2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000059525756 520059111 /nfs/dbraw/zinc/05/91/11/520059111.db2.gz UIYVBFUMWLLEJA-GOSISDBHSA-N 1 2 399.451 3.642 50 30 GHEALO CC[NH+]1CCN(c2ccc(C(=O)/C=C\c3ccc(OC)cc3OC)cc2F)CC1 ZINC000096765513 521697696 /nfs/dbraw/zinc/69/76/96/521697696.db2.gz NORJAHCBDFXTSH-YFHOEESVSA-N 1 2 398.478 3.881 50 30 GHEALO CC(C)(C)[C@H](Cn1cc[nH+]c1)NC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000426693780 526700930 /nfs/dbraw/zinc/70/09/30/526700930.db2.gz OPWLLPKQYFIJHQ-IBGZPJMESA-N 1 2 379.508 3.565 50 30 GHEALO CC[NH+]1CCN(c2ccc(C(=O)/C=C/c3ccc(OC)c(O)c3)cc2F)CC1 ZINC000007586414 570339026 /nfs/dbraw/zinc/33/90/26/570339026.db2.gz XVKQCGPJXDHCOG-XBXARRHUSA-N 1 2 384.451 3.578 50 30 GHEALO Cc1cccc(N2CC[N@@H+](CC(=O)Nc3cc(Cl)ccc3C#N)C[C@H]2C)c1 ZINC000012632554 570693919 /nfs/dbraw/zinc/69/39/19/570693919.db2.gz FDSDKNKJJSTJMP-MRXNPFEDSA-N 1 2 382.895 3.669 50 30 GHEALO Cc1cccc(N2CC[N@H+](CC(=O)Nc3cc(Cl)ccc3C#N)C[C@H]2C)c1 ZINC000012632554 570693922 /nfs/dbraw/zinc/69/39/22/570693922.db2.gz FDSDKNKJJSTJMP-MRXNPFEDSA-N 1 2 382.895 3.669 50 30 GHEALO CC(C)(C)C(=O)N1CC[C@@]2(C1)[NH2+]Cc1ccccc1NC2=NCc1ccccc1 ZINC000065265856 570768766 /nfs/dbraw/zinc/76/87/66/570768766.db2.gz MXHDYAQTEJGERV-DEOSSOPVSA-N 1 2 390.531 3.818 50 30 GHEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+](C)Cc2cccs2)c1C#N ZINC000007580169 570920697 /nfs/dbraw/zinc/92/06/97/570920697.db2.gz BKRKQMKCRFJMMI-UHFFFAOYSA-N 1 2 382.489 3.750 50 30 GHEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+](C)Cc2cccs2)c1C#N ZINC000007580169 570920699 /nfs/dbraw/zinc/92/06/99/570920699.db2.gz BKRKQMKCRFJMMI-UHFFFAOYSA-N 1 2 382.489 3.750 50 30 GHEALO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)Cc1cc(Br)cs1 ZINC000052847760 570950777 /nfs/dbraw/zinc/95/07/77/570950777.db2.gz YYBQTJNVJBFJLA-LLVKDONJSA-N 1 2 378.295 3.841 50 30 GHEALO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)Cc1cc(Br)cs1 ZINC000052847760 570950782 /nfs/dbraw/zinc/95/07/82/570950782.db2.gz YYBQTJNVJBFJLA-LLVKDONJSA-N 1 2 378.295 3.841 50 30 GHEALO C=CCOc1ccc(C[N@H+](C)Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000029502424 861967704 /nfs/dbraw/zinc/96/77/04/861967704.db2.gz SGSLHIZFVXMJCS-UHFFFAOYSA-N 1 2 379.420 3.508 50 30 GHEALO C=CCOc1ccc(C[N@@H+](C)Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000029502424 861967711 /nfs/dbraw/zinc/96/77/11/861967711.db2.gz SGSLHIZFVXMJCS-UHFFFAOYSA-N 1 2 379.420 3.508 50 30 GHEALO Cc1c[nH+]c(-c2cccnc2)n1CC1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000581808441 870039991 /nfs/dbraw/zinc/03/99/91/870039991.db2.gz RXRXMZXMYWNEBL-UHFFFAOYSA-N 1 2 385.471 3.678 50 30 GHEALO N#Cc1ccc(F)c(C[NH+]2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000012804764 210013678 /nfs/dbraw/zinc/01/36/78/210013678.db2.gz LLHFQVGFKHCICU-UHFFFAOYSA-N 1 2 380.419 3.563 50 30 GHEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccccc2Cl)O3)CC1 ZINC000022575516 521687745 /nfs/dbraw/zinc/68/77/45/521687745.db2.gz YPBFHELLAROKJZ-MOSHPQCFSA-N 1 2 398.890 3.799 50 30 GHEALO C[NH+]=C(Nc1cccc(Cl)c1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000005034703 523671123 /nfs/dbraw/zinc/67/11/23/523671123.db2.gz TWGXDJIQAJPNNO-HNNXBMFYSA-N 1 2 391.855 3.751 50 30 GHEALO C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1 ZINC000017084009 525929309 /nfs/dbraw/zinc/92/93/09/525929309.db2.gz RUCVLJSZUVCTEN-ZDUSSCGKSA-N 1 2 385.420 3.523 50 30 GHEALO CN(C)/C=[NH+]/c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)s1 ZINC000004300451 570366522 /nfs/dbraw/zinc/36/65/22/570366522.db2.gz LLCMFTYOPFBLFX-FRKPEAEDSA-N 1 2 390.321 3.797 50 30 GHEALO COc1cccc(NC(=O)C[N@H+](C)Cc2cc(=O)oc3c(C)c(O)ccc23)c1 ZINC000082107519 570791271 /nfs/dbraw/zinc/79/12/71/570791271.db2.gz STHVOANEGTWFDY-UHFFFAOYSA-N 1 2 382.416 3.536 50 30 GHEALO COc1cccc(NC(=O)C[N@@H+](C)Cc2cc(=O)oc3c(C)c(O)ccc23)c1 ZINC000082107519 570791274 /nfs/dbraw/zinc/79/12/74/570791274.db2.gz STHVOANEGTWFDY-UHFFFAOYSA-N 1 2 382.416 3.536 50 30 GHEALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4cccc(C#N)c4)CC3)c2c1 ZINC000033088025 570807293 /nfs/dbraw/zinc/80/72/93/570807293.db2.gz UVKMGZGGQRPFRQ-UHFFFAOYSA-N 1 2 387.483 3.545 50 30 GHEALO N#Cc1cnn(-c2ccccc2)c1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccsc1 ZINC000058232330 900909647 /nfs/dbraw/zinc/90/96/47/900909647.db2.gz DDOCGPFNBMMULN-GOSISDBHSA-N 1 2 377.473 3.581 50 30 GHEALO N#Cc1cnn(-c2ccccc2)c1NC(=O)C[N@H+]1CCC[C@@H]1c1ccsc1 ZINC000058232330 900909655 /nfs/dbraw/zinc/90/96/55/900909655.db2.gz DDOCGPFNBMMULN-GOSISDBHSA-N 1 2 377.473 3.581 50 30 GHEALO COc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCCCC3)C2=O)c(OC)c1 ZINC000020058554 523469032 /nfs/dbraw/zinc/46/90/32/523469032.db2.gz SKDVENKGYHSMKV-LNVKXUELSA-N 1 2 379.460 3.615 50 30 GHEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC2)cc1 ZINC000023438428 570324073 /nfs/dbraw/zinc/32/40/73/570324073.db2.gz XHCNXSCVXGKXSU-UHFFFAOYSA-N 1 2 379.847 3.916 50 30 GHEALO NC(Cc1ccccc1)=[NH+]OCc1nnc(-c2cccc(Br)c2)o1 ZINC000063740260 859620611 /nfs/dbraw/zinc/62/06/11/859620611.db2.gz OAYJUORGHBIWBN-UHFFFAOYSA-N 1 2 387.237 3.531 50 30 GHEALO Cc1cc(C)[nH+]c(NNC=C2C(=O)C(c3ccccc3)=C(O)c3ccccc32)n1 ZINC000101093643 534140645 /nfs/dbraw/zinc/14/06/45/534140645.db2.gz HKVZMZKQCGSCLI-UMSHPIDHSA-N 1 2 384.439 3.600 50 30 GHEALO CC(=[NH+]CCCn1cc[nH+]c1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000018038425 518449080 /nfs/dbraw/zinc/44/90/80/518449080.db2.gz ATDLFVPMYSEXGC-BKUYFWCQSA-N 1 2 380.477 3.592 50 30 GHEALO C=CCOc1ccc(C[N@@H+](C)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)cc1 ZINC000012810915 519031675 /nfs/dbraw/zinc/03/16/75/519031675.db2.gz JISPTKAPYXDRPI-GAJHUEQPSA-N 1 2 399.535 3.778 50 30 GHEALO C=CCOc1ccc(C[N@H+](C)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)cc1 ZINC000012810915 519031683 /nfs/dbraw/zinc/03/16/83/519031683.db2.gz JISPTKAPYXDRPI-GAJHUEQPSA-N 1 2 399.535 3.778 50 30 GHEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccs1)c1ccccc1 ZINC000096294913 527671916 /nfs/dbraw/zinc/67/19/16/527671916.db2.gz PTMXAZBFBZCHPT-GOSISDBHSA-N 1 2 393.468 3.613 50 30 GHEALO CN(C)/C=[NH+]/c1c(C#N)c2n(c1C(=O)c1ccc(Br)cc1)CCC2 ZINC000004957934 570420200 /nfs/dbraw/zinc/42/02/00/570420200.db2.gz XRCQUZUWEVFPOR-SRZZPIQSSA-N 1 2 385.265 3.521 50 30 GHEALO COc1ccccc1NC(=S)N[C@@H](C)[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000013878790 570703433 /nfs/dbraw/zinc/70/34/33/570703433.db2.gz GNMFRKIFUKWMBP-KSSFIOAISA-N 1 2 391.562 3.916 50 30 GHEALO N#Cc1ccsc1NC(=O)CC[N@@H+]1CCO[C@@H](c2ccc(Cl)cc2)C1 ZINC000040154702 856684831 /nfs/dbraw/zinc/68/48/31/856684831.db2.gz QNKXQGATFXZEPB-MRXNPFEDSA-N 1 2 375.881 3.675 50 30 GHEALO N#Cc1ccsc1NC(=O)CC[N@H+]1CCO[C@@H](c2ccc(Cl)cc2)C1 ZINC000040154702 856684833 /nfs/dbraw/zinc/68/48/33/856684833.db2.gz QNKXQGATFXZEPB-MRXNPFEDSA-N 1 2 375.881 3.675 50 30 GHEALO Cc1cc(C[NH+]2CCN([C@H](C#N)c3ccc(Br)cc3)CC2)ccn1 ZINC000598601307 865000043 /nfs/dbraw/zinc/00/00/43/865000043.db2.gz SWCSGGUBFUOFRC-LJQANCHMSA-N 1 2 385.309 3.535 50 30 GHEALO N#Cc1ccc(Sc2nnc(C[NH+]3CCCCC3)n2Cc2ccccc2)nc1 ZINC000012824028 210017536 /nfs/dbraw/zinc/01/75/36/210017536.db2.gz LOMUCTFXMATWIG-UHFFFAOYSA-N 1 2 390.516 3.730 50 30 GHEALO O=C1CCCC2=C1[C@@H](c1cccnc1)[NH+]=C(Nc1nc3ccccc3s1)N2 ZINC000019890761 526968262 /nfs/dbraw/zinc/96/82/62/526968262.db2.gz FWCFVSABIOTGAM-GOSISDBHSA-N 1 2 375.457 3.811 50 30 GHEALO COc1ccc(/C=C2\Oc3c(c(C)cc(O)c3C[NH+]3CCCC3)C2=O)cc1OC ZINC000020589579 570269261 /nfs/dbraw/zinc/26/92/61/570269261.db2.gz GRMVIMSCWHFHMH-NDENLUEZSA-N 1 2 395.455 3.930 50 30 GHEALO C#CC[N@H+]1CCCC[C@@H]1C(=O)N[C@@H](C)c1sc(-c2ccccc2F)nc1C ZINC000072284850 570473790 /nfs/dbraw/zinc/47/37/90/570473790.db2.gz FLRKONFLBFSADV-KBXCAEBGSA-N 1 2 385.508 3.923 50 30 GHEALO C#CC[N@@H+]1CCCC[C@@H]1C(=O)N[C@@H](C)c1sc(-c2ccccc2F)nc1C ZINC000072284850 570473792 /nfs/dbraw/zinc/47/37/92/570473792.db2.gz FLRKONFLBFSADV-KBXCAEBGSA-N 1 2 385.508 3.923 50 30 GHEALO CC(C)(C)N=C1Nc2ccccc2C[NH2+][C@]12CCN(C(=O)c1ccccc1F)C2 ZINC000097096254 570891954 /nfs/dbraw/zinc/89/19/54/570891954.db2.gz DKSBCZMVVBVSQT-QHCPKHFHSA-N 1 2 394.494 3.823 50 30 GHEALO CC(=[NH+]NC(=S)Nc1cccc(C)c1C)c1ccc(N2CCOCC2)cc1 ZINC000254804168 917024137 /nfs/dbraw/zinc/02/41/37/917024137.db2.gz PTGWIKPZXJANDF-UHFFFAOYSA-N 1 2 382.533 3.851 50 30 GHEALO C[C@@H](O[NH+]=C(N)c1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000015281086 919371193 /nfs/dbraw/zinc/37/11/93/919371193.db2.gz DFSRPQWYANEJDC-QGZVFWFLSA-N 1 2 389.455 3.930 50 30 GHEALO Cc1cccc(N2CC[N@@H+](CC(=O)Nc3cc(Cl)ccc3C#N)C[C@@H]2C)c1 ZINC000058162391 136154659 /nfs/dbraw/zinc/15/46/59/136154659.db2.gz FDSDKNKJJSTJMP-INIZCTEOSA-N 1 2 382.895 3.669 50 30 GHEALO Cc1cccc(N2CC[N@H+](CC(=O)Nc3cc(Cl)ccc3C#N)C[C@@H]2C)c1 ZINC000058162391 136154660 /nfs/dbraw/zinc/15/46/60/136154660.db2.gz FDSDKNKJJSTJMP-INIZCTEOSA-N 1 2 382.895 3.669 50 30 GHEALO C=CCOc1ccc(/C=C2\SC(=O)N(C[NH+]3CCCCC3)C2=O)cc1OC ZINC000033348755 519014663 /nfs/dbraw/zinc/01/46/63/519014663.db2.gz HCJFZOYXIBIBSL-AQTBWJFISA-N 1 2 388.489 3.740 50 30 GHEALO CN1c2ccccc2C(C)(C)/C1=C/C(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000018183233 524033774 /nfs/dbraw/zinc/03/37/74/524033774.db2.gz YHTSSUFCMLSVTM-KQWNVCNZSA-N 1 2 393.506 3.828 50 30 GHEALO Cc1cc(NC(=O)CO[NH+]=C(N)c2ccc(Cl)cc2)ccc1Br ZINC000015572821 525149465 /nfs/dbraw/zinc/14/94/65/525149465.db2.gz GNRVSDXKHAPCLI-UHFFFAOYSA-N 1 2 396.672 3.687 50 30 GHEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000095547886 527672513 /nfs/dbraw/zinc/67/25/13/527672513.db2.gz KQCPTYXNVCECFN-HXUWFJFHSA-N 1 2 387.439 3.552 50 30 GHEALO O=C(c1ccccc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1 ZINC000095547886 527672514 /nfs/dbraw/zinc/67/25/14/527672514.db2.gz KQCPTYXNVCECFN-HXUWFJFHSA-N 1 2 387.439 3.552 50 30 GHEALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4ccccc4C#N)CC3)c2c1 ZINC000033088024 570807235 /nfs/dbraw/zinc/80/72/35/570807235.db2.gz QHGRMMYAPMJFBC-UHFFFAOYSA-N 1 2 387.483 3.545 50 30 GHEALO CCOc1ccc(C[N@H+](C)CC(=O)Nc2ccc(C#N)c(Cl)c2)cc1OC ZINC000003584206 862504452 /nfs/dbraw/zinc/50/44/52/862504452.db2.gz SATGBYAONKABGX-UHFFFAOYSA-N 1 2 387.867 3.689 50 30 GHEALO CCOc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(C#N)c(Cl)c2)cc1OC ZINC000003584206 862504467 /nfs/dbraw/zinc/50/44/67/862504467.db2.gz SATGBYAONKABGX-UHFFFAOYSA-N 1 2 387.867 3.689 50 30 GHEALO CCc1ccc(C[N@@H+]2CCc3c(C(=O)N4CCC(C#N)CC4)csc3C2)nc1 ZINC000426381840 529643246 /nfs/dbraw/zinc/64/32/46/529643246.db2.gz YQNUEKMQDMVACG-UHFFFAOYSA-N 1 2 394.544 3.640 50 30 GHEALO CCc1ccc(C[N@H+]2CCc3c(C(=O)N4CCC(C#N)CC4)csc3C2)nc1 ZINC000426381840 529643247 /nfs/dbraw/zinc/64/32/47/529643247.db2.gz YQNUEKMQDMVACG-UHFFFAOYSA-N 1 2 394.544 3.640 50 30 GHEALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)N3CCC(C)(C#N)CC3)csc2C1 ZINC000426719938 534361861 /nfs/dbraw/zinc/36/18/61/534361861.db2.gz OAMAKDJLGMYBJP-UHFFFAOYSA-N 1 2 398.532 3.677 50 30 GHEALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)N3CCC(C)(C#N)CC3)csc2C1 ZINC000426719938 534361866 /nfs/dbraw/zinc/36/18/66/534361866.db2.gz OAMAKDJLGMYBJP-UHFFFAOYSA-N 1 2 398.532 3.677 50 30 GHEALO OCC#Cc1ccc(C[N@@H+]2CCc3[nH]nc(C=Cc4ccccc4)c3C2)s1 ZINC000020773821 527519998 /nfs/dbraw/zinc/51/99/98/527519998.db2.gz LOAMEJVDQPXXMK-DHZHZOJOSA-N 1 2 375.497 3.544 50 30 GHEALO OCC#Cc1ccc(C[N@H+]2CCc3[nH]nc(C=Cc4ccccc4)c3C2)s1 ZINC000020773821 527520005 /nfs/dbraw/zinc/52/00/05/527520005.db2.gz LOAMEJVDQPXXMK-DHZHZOJOSA-N 1 2 375.497 3.544 50 30 GHEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)cc1 ZINC000023762736 570332258 /nfs/dbraw/zinc/33/22/58/570332258.db2.gz NBRGCYHRCYNDCN-UHFFFAOYSA-N 1 2 379.529 3.847 50 30 GHEALO C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000036883765 570823418 /nfs/dbraw/zinc/82/34/18/570823418.db2.gz IOWYESDIZWHBJY-LIRRHRJNSA-N 1 2 394.862 3.618 50 30 GHEALO C=C(C)c1cccc(C(C)(C)NC(=O)N2CC[NH+](Cc3ccccn3)CC2)c1 ZINC000012594959 570884460 /nfs/dbraw/zinc/88/44/60/570884460.db2.gz SQUAIKDZSPBGFW-UHFFFAOYSA-N 1 2 378.520 3.877 50 30 GHEALO COC(=O)c1ccc(/C=C2\Oc3c(c(C)cc(O)c3C[NH+]3CCCC3)C2=O)cc1 ZINC000020591612 860615098 /nfs/dbraw/zinc/61/50/98/860615098.db2.gz ZOGGYMHTKCDVLR-UNOMPAQXSA-N 1 2 393.439 3.699 50 30 GHEALO C=CCn1c(C[N@@H+](C)Cc2cccc(OC)c2O)nnc1SCC(=C)Cl ZINC000055358668 519179001 /nfs/dbraw/zinc/17/90/01/519179001.db2.gz SFDBSDRWHRWBIG-UHFFFAOYSA-N 1 2 394.928 3.655 50 30 GHEALO C=CCn1c(C[N@H+](C)Cc2cccc(OC)c2O)nnc1SCC(=C)Cl ZINC000055358668 519179007 /nfs/dbraw/zinc/17/90/07/519179007.db2.gz SFDBSDRWHRWBIG-UHFFFAOYSA-N 1 2 394.928 3.655 50 30 GHEALO Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000004047984 526095562 /nfs/dbraw/zinc/09/55/62/526095562.db2.gz XZVZNPUZRFPAIN-WSDLNYQXSA-N 1 2 378.436 3.909 50 30 GHEALO [NH2+]=C(CSc1ncccc1C(F)(F)F)NOC(=O)c1ccc(Cl)cc1 ZINC000004365344 526814480 /nfs/dbraw/zinc/81/44/80/526814480.db2.gz KCTOBRSFFFZWRM-UHFFFAOYSA-N 1 2 389.786 3.975 50 30 GHEALO CCN(CC)c1ccc(/C=[NH+]/NC(N)=S)c(OCc2ccc(Cl)cc2)c1 ZINC000001194773 570257351 /nfs/dbraw/zinc/25/73/51/570257351.db2.gz AVGJTGXRAQQMMN-WSDLNYQXSA-N 1 2 390.940 3.932 50 30 GHEALO C[C@@H](O[NH+]=C(N)c1ccc(N2CCCCC2)nc1)c1nnc(-c2ccccc2)o1 ZINC000072311205 570537462 /nfs/dbraw/zinc/53/74/62/570537462.db2.gz QZBQNGLJPCSWMU-OAHLLOKOSA-N 1 2 392.463 3.520 50 30 GHEALO Cc1c[nH+]c(-c2cccnc2)n1C[C@@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000575547671 866187813 /nfs/dbraw/zinc/18/78/13/866187813.db2.gz QCJNDKVBDNVGTM-LJQANCHMSA-N 1 2 385.471 3.678 50 30 GHEALO N#Cc1cnn(-c2ccccc2)c1NC(=O)C[N@@H+]1CCC[C@H]1c1ccsc1 ZINC000058232333 900909448 /nfs/dbraw/zinc/90/94/48/900909448.db2.gz DDOCGPFNBMMULN-SFHVURJKSA-N 1 2 377.473 3.581 50 30 GHEALO N#Cc1cnn(-c2ccccc2)c1NC(=O)C[N@H+]1CCC[C@H]1c1ccsc1 ZINC000058232333 900909454 /nfs/dbraw/zinc/90/94/54/900909454.db2.gz DDOCGPFNBMMULN-SFHVURJKSA-N 1 2 377.473 3.581 50 30 GHEALO N#Cc1c2c(c(N3CCN(c4cccc[nH+]4)CC3)n3c4ccccc4nc13)CCC2 ZINC000019118081 210225750 /nfs/dbraw/zinc/22/57/50/210225750.db2.gz NWVQUFAQDNECJJ-UHFFFAOYSA-N 1 2 394.482 3.569 50 30 GHEALO CCOC(=O)c1c(/N=C/c2cccc(OCC)c2O)sc2c1CC[N@H+](C)C2 ZINC000002306406 209355641 /nfs/dbraw/zinc/35/56/41/209355641.db2.gz VYHZFAPBQLVMKT-SRZZPIQSSA-N 1 2 388.489 3.768 50 30 GHEALO CCOC(=O)c1c(/N=C/c2cccc(OCC)c2O)sc2c1CC[N@@H+](C)C2 ZINC000002306406 209355645 /nfs/dbraw/zinc/35/56/45/209355645.db2.gz VYHZFAPBQLVMKT-SRZZPIQSSA-N 1 2 388.489 3.768 50 30 GHEALO C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(Cn2c(C)[nH+]c3ccccc32)n[nH]1 ZINC000012302627 519106461 /nfs/dbraw/zinc/10/64/61/519106461.db2.gz FPCKMQGPQOIIKH-CRAIPNDOSA-N 1 2 375.476 3.851 50 30 GHEALO [NH2+]=C(NOC(=O)c1ccccc1CCc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004832822 526810716 /nfs/dbraw/zinc/81/07/16/526810716.db2.gz YSFODPHYIMJJEA-UHFFFAOYSA-N 1 2 389.411 3.857 50 30 GHEALO Cc1ccc(N2C(=O)C(C)(C)[C@@H]([NH+]3CCOCC3)/C2=N\C2CCCCC2)cc1 ZINC000102221751 570844142 /nfs/dbraw/zinc/84/41/42/570844142.db2.gz XXORYIQESSFJTC-WBCOUHNMSA-N 1 2 383.536 3.800 50 30 GHEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+](C)Cc2ccsc2)c1C#N ZINC000007927140 856142573 /nfs/dbraw/zinc/14/25/73/856142573.db2.gz GGGVOFQFWFNIPQ-UHFFFAOYSA-N 1 2 382.489 3.750 50 30 GHEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+](C)Cc2ccsc2)c1C#N ZINC000007927140 856142578 /nfs/dbraw/zinc/14/25/78/856142578.db2.gz GGGVOFQFWFNIPQ-UHFFFAOYSA-N 1 2 382.489 3.750 50 30 GHEALO Cc1cc(/C=C\C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c(C)n1C1CC1 ZINC000096871286 915118841 /nfs/dbraw/zinc/11/88/41/915118841.db2.gz OWCAXLYZCXCYJL-YFHOEESVSA-N 1 2 388.515 3.669 50 30 GHEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1 ZINC000095011323 526834200 /nfs/dbraw/zinc/83/42/00/526834200.db2.gz RZPCAEILZXDTRZ-SFHVURJKSA-N 1 2 393.468 3.613 50 30 GHEALO C=CCOc1ccccc1C[N@H+]1CCN(Cc2ccc(C)cc2)[C@H](CCO)C1 ZINC000104472517 570259381 /nfs/dbraw/zinc/25/93/81/570259381.db2.gz SGDWDRLXGWBWHR-HSZRJFAPSA-N 1 2 380.532 3.629 50 30 GHEALO C=CCOc1ccccc1C[N@@H+]1CCN(Cc2ccc(C)cc2)[C@H](CCO)C1 ZINC000104472517 570259383 /nfs/dbraw/zinc/25/93/83/570259383.db2.gz SGDWDRLXGWBWHR-HSZRJFAPSA-N 1 2 380.532 3.629 50 30 GHEALO C#CCN(C(=O)NCc1cn2cc(Br)ccc2[nH+]1)C1CCCCC1 ZINC000062499206 570657419 /nfs/dbraw/zinc/65/74/19/570657419.db2.gz NXNBMNQYXIMJKD-UHFFFAOYSA-N 1 2 389.297 3.574 50 30 GHEALO NC(=[NH+]OCC(=O)Nc1ccccc1)c1ccc(COc2ccccc2F)cc1 ZINC000058023847 862329396 /nfs/dbraw/zinc/32/93/96/862329396.db2.gz PVCRJEGNAKISLX-UHFFFAOYSA-N 1 2 393.418 3.680 50 30 GHEALO Cn1cc[nH+]c1[C@H]1CCCN(C(=O)/C=C\c2cn(CCC#N)c3ccccc23)C1 ZINC000606443338 859836440 /nfs/dbraw/zinc/83/64/40/859836440.db2.gz QGKWZWLZOYUSQI-VJIACCKLSA-N 1 2 387.487 3.708 50 30 GHEALO C=CCN1C(=N)[N@@H+](CC(=O)c2ccc(Br)s2)c2ccccc21 ZINC000019757436 212106162 /nfs/dbraw/zinc/10/61/62/212106162.db2.gz DRLOMTNFDAJXLP-UHFFFAOYSA-N 1 2 376.279 3.815 50 30 GHEALO C=CCN1C(=N)[N@H+](CC(=O)c2ccc(Br)s2)c2ccccc21 ZINC000019757436 212106164 /nfs/dbraw/zinc/10/61/64/212106164.db2.gz DRLOMTNFDAJXLP-UHFFFAOYSA-N 1 2 376.279 3.815 50 30 GHEALO N#Cc1ccsc1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000007988729 221021310 /nfs/dbraw/zinc/02/13/10/221021310.db2.gz HZQOLTNBYMLUEK-MRXNPFEDSA-N 1 2 383.473 3.557 50 30 GHEALO N#Cc1ccsc1NC(=O)C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000007988729 221021312 /nfs/dbraw/zinc/02/13/12/221021312.db2.gz HZQOLTNBYMLUEK-MRXNPFEDSA-N 1 2 383.473 3.557 50 30 GHEALO C=CCN(C(=O)CSc1nc(N)cc(C)[nH+]1)c1nc(-c2ccccc2)cs1 ZINC000007048974 518733403 /nfs/dbraw/zinc/73/34/03/518733403.db2.gz TUHRNSBEGVNGMU-UHFFFAOYSA-N 1 2 397.529 3.802 50 30 GHEALO CC[NH+]1CCN(c2ccc(C(=O)/C=C\c3ccc(OC)c(O)c3)cc2F)CC1 ZINC000096765553 521697056 /nfs/dbraw/zinc/69/70/56/521697056.db2.gz XVKQCGPJXDHCOG-YWEYNIOJSA-N 1 2 384.451 3.578 50 30 GHEALO Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(OCC[NH+]3CCOCC3)n2)cc1 ZINC000036646310 570777270 /nfs/dbraw/zinc/77/72/70/570777270.db2.gz DWCZNUWPIIAGIK-UHFFFAOYSA-N 1 2 389.455 3.900 50 30 GHEALO Cc1sc(NC(=O)C[N@H+](C)CCOc2ccc(Cl)cc2)c(C#N)c1C ZINC000096971467 570911603 /nfs/dbraw/zinc/91/16/03/570911603.db2.gz BRZSQMZRBOEYRK-UHFFFAOYSA-N 1 2 377.897 3.839 50 30 GHEALO Cc1sc(NC(=O)C[N@@H+](C)CCOc2ccc(Cl)cc2)c(C#N)c1C ZINC000096971467 570911606 /nfs/dbraw/zinc/91/16/06/570911606.db2.gz BRZSQMZRBOEYRK-UHFFFAOYSA-N 1 2 377.897 3.839 50 30 GHEALO Cc1nnc(N=C(n2cc[nH+]c2)N2N=C(C)S[C@H]2c2ccc(C)cc2)s1 ZINC000252616603 571018502 /nfs/dbraw/zinc/01/85/02/571018502.db2.gz KBOONHVZIJDWBF-HNNXBMFYSA-N 1 2 383.506 3.968 50 30 GHEALO COc1ccc(NC(=O)c2ccc(CO[NH+]=C(N)c3ccccc3)cc2)cc1 ZINC000039992581 895016495 /nfs/dbraw/zinc/01/64/95/895016495.db2.gz MSRPDSOHRTWWKR-UHFFFAOYSA-N 1 2 375.428 3.785 50 30 GHEALO N#CC1(c2ccccc2)CC[NH+]([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 ZINC000001112191 212217944 /nfs/dbraw/zinc/21/79/44/212217944.db2.gz SPVUTQDZIWSCNY-LJQANCHMSA-N 1 2 393.874 3.529 50 30 GHEALO N#Cc1c(C[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)cn2ccccc12 ZINC000012745357 221223922 /nfs/dbraw/zinc/22/39/22/221223922.db2.gz PWRAKHKUPFVDGT-UHFFFAOYSA-N 1 2 385.393 3.547 50 30 GHEALO Cc1nnsc1C[N@@H+](C)Cc1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000065456596 222129843 /nfs/dbraw/zinc/12/98/43/222129843.db2.gz QZIXDWHGWJFYMI-UHFFFAOYSA-N 1 2 383.502 3.664 50 30 GHEALO Cc1nnsc1C[N@H+](C)Cc1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000065456596 222129846 /nfs/dbraw/zinc/12/98/46/222129846.db2.gz QZIXDWHGWJFYMI-UHFFFAOYSA-N 1 2 383.502 3.664 50 30 GHEALO C=CCOc1ccc(/C=C2/SC(=O)N(C[NH+]3CCCCC3)C2=O)cc1OC ZINC000019853759 519012930 /nfs/dbraw/zinc/01/29/30/519012930.db2.gz HCJFZOYXIBIBSL-QGOAFFKASA-N 1 2 388.489 3.740 50 30 GHEALO CCCCCCCOC(=O)C1=C(C)[NH+]=C2N=CNN2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000059515168 520059363 /nfs/dbraw/zinc/05/93/63/520059363.db2.gz FQXLZPKDONIMJN-SFHVURJKSA-N 1 2 399.451 3.642 50 30 GHEALO CCCCCCCOC(=O)C1=C(C)N=C2[NH+]=CNN2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000059515168 520059369 /nfs/dbraw/zinc/05/93/69/520059369.db2.gz FQXLZPKDONIMJN-SFHVURJKSA-N 1 2 399.451 3.642 50 30 GHEALO CC(C)(C)N=C1Nc2ccccc2C[NH2+][C@@]12CCN(C(=O)c1ccccc1F)C2 ZINC000097096252 570892053 /nfs/dbraw/zinc/89/20/53/570892053.db2.gz DKSBCZMVVBVSQT-HSZRJFAPSA-N 1 2 394.494 3.823 50 30 GHEALO C=CCC1(CC=C)CCCC[N@H+]1Cc1cnc(S(C)(=O)=O)n1CC(C)C ZINC000012302210 859827667 /nfs/dbraw/zinc/82/76/67/859827667.db2.gz IIIACWFGOZSAFL-UHFFFAOYSA-N 1 2 379.570 3.820 50 30 GHEALO C=CCC1(CC=C)CCCC[N@@H+]1Cc1cnc(S(C)(=O)=O)n1CC(C)C ZINC000012302210 859827675 /nfs/dbraw/zinc/82/76/75/859827675.db2.gz IIIACWFGOZSAFL-UHFFFAOYSA-N 1 2 379.570 3.820 50 30 GHEALO Cc1c[nH+]c(-c2ccncc2)n1C[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000581807275 870039015 /nfs/dbraw/zinc/03/90/15/870039015.db2.gz HHMYSLNMCIROQS-LJQANCHMSA-N 1 2 385.471 3.678 50 30 GHEALO C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(C[NH+]2CCC(C)CC2)cs1 ZINC000012972252 221250042 /nfs/dbraw/zinc/25/00/42/221250042.db2.gz LAFSAWMNSBNZKS-HNNXBMFYSA-N 1 2 384.505 3.653 50 30 GHEALO Cc1cc(C)c(C#N)c(N2CCC[C@H]([NH+]3CCN(c4ccccc4C)CC3)C2)n1 ZINC000072146852 136167025 /nfs/dbraw/zinc/16/70/25/136167025.db2.gz LHESYJMORYNIRI-NRFANRHFSA-N 1 2 389.547 3.670 50 30 GHEALO C=CCOc1ccc(C[N@@H+](C)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)cc1 ZINC000012810908 519031516 /nfs/dbraw/zinc/03/15/16/519031516.db2.gz JISPTKAPYXDRPI-UZUQRXQVSA-N 1 2 399.535 3.778 50 30 GHEALO C=CCOc1ccc(C[N@H+](C)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)cc1 ZINC000012810908 519031519 /nfs/dbraw/zinc/03/15/19/519031519.db2.gz JISPTKAPYXDRPI-UZUQRXQVSA-N 1 2 399.535 3.778 50 30 GHEALO COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCC3)C2=O)cc1 ZINC000022625626 521935714 /nfs/dbraw/zinc/93/57/14/521935714.db2.gz UOBFQDUDGYMREP-MOSHPQCFSA-N 1 2 393.439 3.781 50 30 biogenic GHEALO CC(C)(C)[C@@H](Cn1cc[nH+]c1)NC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000426693782 526629582 /nfs/dbraw/zinc/62/95/82/526629582.db2.gz OPWLLPKQYFIJHQ-LJQANCHMSA-N 1 2 379.508 3.565 50 30 GHEALO [NH2+]=C(NOC(=O)c1cccc(C(F)(F)F)n1)c1cccc(C(F)(F)F)c1 ZINC000004394756 526811322 /nfs/dbraw/zinc/81/13/22/526811322.db2.gz OVWRNNZZNGBHKZ-UHFFFAOYSA-N 1 2 377.244 3.597 50 30 GHEALO Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=C[NH2+]Nc1ccc([N+](=O)[O-])cc1 ZINC000004946915 570378799 /nfs/dbraw/zinc/37/87/99/570378799.db2.gz IXLSKLXFOXWIJE-SSDVNMTOSA-N 1 2 386.371 3.727 50 30 GHEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3csc(-c4ccsc4)n3)CC2)cc1 ZINC000012599134 570885847 /nfs/dbraw/zinc/88/58/47/570885847.db2.gz JOKBFIFZAIKKMA-UHFFFAOYSA-N 1 2 394.525 3.701 50 30 GHEALO CN(C)c1ccc(C=[NH+]Nc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 ZINC000004750867 570963884 /nfs/dbraw/zinc/96/38/84/570963884.db2.gz ABJMLCCVOGYIJW-LFVJCYFKSA-N 1 2 383.455 3.898 50 30 GHEALO CCCCCCCOC(=O)C1=C(C)[NH+]=C2N=CNN2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000059515167 520060617 /nfs/dbraw/zinc/06/06/17/520060617.db2.gz FQXLZPKDONIMJN-GOSISDBHSA-N 1 2 399.451 3.642 50 30 GHEALO CCCCCCCOC(=O)C1=C(C)N=C2[NH+]=CNN2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000059515167 520060629 /nfs/dbraw/zinc/06/06/29/520060629.db2.gz FQXLZPKDONIMJN-GOSISDBHSA-N 1 2 399.451 3.642 50 30 GHEALO CC1CC[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc4c(c2)OCO4)O3)CC1 ZINC000020611268 521022782 /nfs/dbraw/zinc/02/27/82/521022782.db2.gz LKROBQGLHRVXSL-NHDPSOOVSA-N 1 2 393.439 3.969 50 30 biogenic GHEALO C[N@H+](CC(=O)NC(=O)NCc1ccccc1)Cc1cccc(Cl)c1Cl ZINC000057347680 522427069 /nfs/dbraw/zinc/42/70/69/522427069.db2.gz RKBYEQDNFZISDC-UHFFFAOYSA-N 1 2 380.275 3.656 50 30 GHEALO C[N@@H+](CC(=O)NC(=O)NCc1ccccc1)Cc1cccc(Cl)c1Cl ZINC000057347680 522427075 /nfs/dbraw/zinc/42/70/75/522427075.db2.gz RKBYEQDNFZISDC-UHFFFAOYSA-N 1 2 380.275 3.656 50 30 GHEALO C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1 ZINC000017084008 525923893 /nfs/dbraw/zinc/92/38/93/525923893.db2.gz RUCVLJSZUVCTEN-CYBMUJFWSA-N 1 2 385.420 3.523 50 30 GHEALO O=C(/C=C/N1CC[NH+](Cc2ccccc2F)CC1)c1ccc(OC(F)F)cc1 ZINC000035679283 570412542 /nfs/dbraw/zinc/41/25/42/570412542.db2.gz APDNMYRVPSDZTI-MDZDMXLPSA-N 1 2 390.405 3.941 50 30 GHEALO C[C@@H](c1ccon1)[N@H+](C)Cc1ccc(C(=O)Nc2nnc3ccccn32)cc1 ZINC000065381304 570763113 /nfs/dbraw/zinc/76/31/13/570763113.db2.gz QZRGMPMUSPAXFB-AWEZNQCLSA-N 1 2 376.420 3.547 50 30 GHEALO C[C@@H](c1ccon1)[N@@H+](C)Cc1ccc(C(=O)Nc2nnc3ccccn32)cc1 ZINC000065381304 570763114 /nfs/dbraw/zinc/76/31/14/570763114.db2.gz QZRGMPMUSPAXFB-AWEZNQCLSA-N 1 2 376.420 3.547 50 30 GHEALO Cc1c(NCc2cn3cc(Br)ccc3[nH+]2)cc(C#N)cc1[N+](=O)[O-] ZINC000054841396 222014022 /nfs/dbraw/zinc/01/40/22/222014022.db2.gz UTMRMIYPPFYPMU-UHFFFAOYSA-N 1 2 386.209 3.797 50 30 GHEALO CC[N@H+](CCCn1c(SCC#N)nc2ccccc2c1=O)c1ccccc1 ZINC000002971392 521042671 /nfs/dbraw/zinc/04/26/71/521042671.db2.gz FSCBVUHJGJZAGV-UHFFFAOYSA-N 1 2 378.501 3.929 50 30 GHEALO CC[N@@H+](CCCn1c(SCC#N)nc2ccccc2c1=O)c1ccccc1 ZINC000002971392 521042677 /nfs/dbraw/zinc/04/26/77/521042677.db2.gz FSCBVUHJGJZAGV-UHFFFAOYSA-N 1 2 378.501 3.929 50 30 GHEALO Cc1ccc(-n2cc(C3=CC[N@H+](CC(=O)Nc4ccccc4C#N)CC3)cn2)cc1 ZINC000035403881 570351469 /nfs/dbraw/zinc/35/14/69/570351469.db2.gz IWECUVUEQRAMFG-UHFFFAOYSA-N 1 2 397.482 3.780 50 30 GHEALO Cc1ccc(-n2cc(C3=CC[N@@H+](CC(=O)Nc4ccccc4C#N)CC3)cn2)cc1 ZINC000035403881 570351470 /nfs/dbraw/zinc/35/14/70/570351470.db2.gz IWECUVUEQRAMFG-UHFFFAOYSA-N 1 2 397.482 3.780 50 30 GHEALO Cc1cc(Br)ccc1OCC(=O)ONC(=[NH2+])c1ccccc1Cl ZINC000004845218 570411593 /nfs/dbraw/zinc/41/15/93/570411593.db2.gz XSGJRMKXLXENLH-UHFFFAOYSA-N 1 2 397.656 3.653 50 30 GHEALO NC(=[NH+]OCc1nnc(-c2ccc(Br)o2)o1)c1ccc(Cl)cc1 ZINC000029465325 570474246 /nfs/dbraw/zinc/47/42/46/570474246.db2.gz XEXNXDAGWIDOKQ-UHFFFAOYSA-N 1 2 397.616 3.583 50 30 GHEALO C[C@H](C(=O)Nc1sccc1C#N)[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000239352216 570827089 /nfs/dbraw/zinc/82/70/89/570827089.db2.gz ABPCOVJZOJIIAR-CJNGLKHVSA-N 1 2 383.473 3.555 50 30 GHEALO C[C@H](C(=O)Nc1sccc1C#N)[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000239352216 570827091 /nfs/dbraw/zinc/82/70/91/570827091.db2.gz ABPCOVJZOJIIAR-CJNGLKHVSA-N 1 2 383.473 3.555 50 30 GHEALO N#Cc1ccc(C[NH+]2CCN(C(=O)C3(c4ccc(Cl)cc4)CCC3)CC2)cc1 ZINC000025637691 570882286 /nfs/dbraw/zinc/88/22/86/570882286.db2.gz BANOWTFHDIMOBX-UHFFFAOYSA-N 1 2 393.918 3.978 50 30 GHEALO COc1cccc(NC(NC(=O)c2ccc(C)c(F)c2)=[NH+]Cc2ccncc2)c1 ZINC000045940035 571001366 /nfs/dbraw/zinc/00/13/66/571001366.db2.gz ZCIGHELNKKNADZ-UHFFFAOYSA-N 1 2 392.434 3.745 50 30 GHEALO Cc1cc(/C=C/C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c(C)n1C1CC1 ZINC000023718545 837976845 /nfs/dbraw/zinc/97/68/45/837976845.db2.gz OWCAXLYZCXCYJL-JXMROGBWSA-N 1 2 388.515 3.669 50 30 GHEALO CN(C)c1ccc(NC(=[NH2+])Nc2nc(C(F)(F)F)cc(C(F)(F)F)n2)cc1 ZINC000013572280 221273928 /nfs/dbraw/zinc/27/39/28/221273928.db2.gz SESPBYCMOIQGIV-UHFFFAOYSA-N 1 2 392.307 3.639 50 30 GHEALO C=C(C)CSc1nnc2c3c4c(sc3nc(SC)n12)C[N@H+](C)CC4 ZINC000020057413 518626799 /nfs/dbraw/zinc/62/67/99/518626799.db2.gz FNBSLPYQAOLBNV-UHFFFAOYSA-N 1 2 377.564 3.717 50 30 GHEALO C=C(C)CSc1nnc2c3c4c(sc3nc(SC)n12)C[N@@H+](C)CC4 ZINC000020057413 518626808 /nfs/dbraw/zinc/62/68/08/518626808.db2.gz FNBSLPYQAOLBNV-UHFFFAOYSA-N 1 2 377.564 3.717 50 30 GHEALO Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)on1 ZINC000023128091 570913546 /nfs/dbraw/zinc/91/35/46/570913546.db2.gz ZGRSQPLMNLKDPO-UHFFFAOYSA-N 1 2 378.457 3.727 50 30 GHEALO Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)on1 ZINC000023128091 570913547 /nfs/dbraw/zinc/91/35/47/570913547.db2.gz ZGRSQPLMNLKDPO-UHFFFAOYSA-N 1 2 378.457 3.727 50 30 GHEALO O=C1C(=C2CCCCCN2)C(NC2=[NH+]CCCCCC2)=NN1c1ccccc1 ZINC000008132295 921274392 /nfs/dbraw/zinc/27/43/92/921274392.db2.gz GVOKQAQSLZJZPE-ZZEZOPTASA-N 1 2 379.508 3.717 50 30 GHEALO C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000001143335 212099219 /nfs/dbraw/zinc/09/92/19/212099219.db2.gz PXTWEGOJFYWLJO-CPNJWEJPSA-N 1 2 379.485 3.830 50 30 GHEALO COc1ccc2oc(C(=O)N3CC[NH+](Cc4ccc(C#N)cc4)CC3)c(C)c2c1 ZINC000060391525 222059909 /nfs/dbraw/zinc/05/99/09/222059909.db2.gz HEBRMMBBIXPBMP-UHFFFAOYSA-N 1 2 389.455 3.580 50 30 GHEALO Oc1c(/C=[NH+]/NC(=S)Nc2cccc(F)c2)cc2c3c1CCCN3CCC2 ZINC000001508271 570253025 /nfs/dbraw/zinc/25/30/25/570253025.db2.gz YOPXRXPRSHCHNI-WSDLNYQXSA-N 1 2 384.480 3.551 50 30 GHEALO C=CCOc1ccccc1C[N@H+]1CCN(Cc2ccc(C)cc2)[C@@H](CCO)C1 ZINC000023359423 570300264 /nfs/dbraw/zinc/30/02/64/570300264.db2.gz SGDWDRLXGWBWHR-QHCPKHFHSA-N 1 2 380.532 3.629 50 30 GHEALO C=CCOc1ccccc1C[N@@H+]1CCN(Cc2ccc(C)cc2)[C@@H](CCO)C1 ZINC000023359423 570300267 /nfs/dbraw/zinc/30/02/67/570300267.db2.gz SGDWDRLXGWBWHR-QHCPKHFHSA-N 1 2 380.532 3.629 50 30 GHEALO CCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccncc1 ZINC000004331432 570575736 /nfs/dbraw/zinc/57/57/36/570575736.db2.gz VERFOJHXKWUGDK-CQSZACIVSA-N 1 2 381.505 3.766 50 30 GHEALO Cc1ccc(C[N@H+](C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)o1 ZINC000007460342 570845992 /nfs/dbraw/zinc/84/59/92/570845992.db2.gz AHGXCWYPRFHCMM-UHFFFAOYSA-N 1 2 380.448 3.590 50 30 GHEALO Cc1ccc(C[N@@H+](C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)o1 ZINC000007460342 570845993 /nfs/dbraw/zinc/84/59/93/570845993.db2.gz AHGXCWYPRFHCMM-UHFFFAOYSA-N 1 2 380.448 3.590 50 30 GHEALO COC(=O)c1c(/N=C/c2cc(Cl)cc(OC)c2O)sc2c1CC[N@H+](C)C2 ZINC000004739511 570953717 /nfs/dbraw/zinc/95/37/17/570953717.db2.gz MODUUXWGWRGVAL-DNTJNYDQSA-N 1 2 394.880 3.641 50 30 GHEALO COC(=O)c1c(/N=C/c2cc(Cl)cc(OC)c2O)sc2c1CC[N@@H+](C)C2 ZINC000004739511 570953719 /nfs/dbraw/zinc/95/37/19/570953719.db2.gz MODUUXWGWRGVAL-DNTJNYDQSA-N 1 2 394.880 3.641 50 30 GHEALO N#Cc1ccc(C[NH+]2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000038335927 856100694 /nfs/dbraw/zinc/10/06/94/856100694.db2.gz GSHWWJJLYPQQOD-UHFFFAOYSA-N 1 2 380.801 3.948 50 30 GHEALO CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC[NH+]1CCOCC1 ZINC000020057645 860475986 /nfs/dbraw/zinc/47/59/86/860475986.db2.gz KWEMNWZOOGFPLJ-UHFFFAOYSA-N 1 2 391.519 3.754 50 30 GHEALO COc1cccc(/C=C2\Oc3c(c(C)cc(O)c3C[NH+]3CCCC3)C2=O)c1OC ZINC000020591381 860615270 /nfs/dbraw/zinc/61/52/70/860615270.db2.gz UKUUBVMJDVTPEY-UNOMPAQXSA-N 1 2 395.455 3.930 50 30 GHEALO COc1ccccc1NC(=S)N[C@H](C)[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000013878791 221293368 /nfs/dbraw/zinc/29/33/68/221293368.db2.gz GNMFRKIFUKWMBP-KDOFPFPSSA-N 1 2 391.562 3.916 50 30 GHEALO O=C1C=C(N2CC[NH+](Cc3ccccc3)CC2)C(=O)c2cc3ccccc3cc21 ZINC000020150228 221475237 /nfs/dbraw/zinc/47/52/37/221475237.db2.gz HUUHMFPCOZIJNC-UHFFFAOYSA-N 1 2 382.463 3.921 50 30 GHEALO CC[NH+]=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000005715747 521508546 /nfs/dbraw/zinc/50/85/46/521508546.db2.gz VPJNIMIWYUGVFS-INIZCTEOSA-N 1 2 389.427 3.627 50 30 GHEALO Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1sc2c(c1C#N)CC[N@@H+](C)C2 ZINC000004739506 570953949 /nfs/dbraw/zinc/95/39/49/570953949.db2.gz WXQWOABHVUNZKM-SSDVNMTOSA-N 1 2 377.473 3.558 50 30 GHEALO Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1sc2c(c1C#N)CC[N@H+](C)C2 ZINC000004739506 570953952 /nfs/dbraw/zinc/95/39/52/570953952.db2.gz WXQWOABHVUNZKM-SSDVNMTOSA-N 1 2 377.473 3.558 50 30 GHEALO N#Cc1c(NC(=O)C[N@H+]2CC=C(c3ccc(O)cc3)CC2)sc2c1CCCC2 ZINC000012760598 221226702 /nfs/dbraw/zinc/22/67/02/221226702.db2.gz PJXUOTPPBVVKIF-UHFFFAOYSA-N 1 2 393.512 3.932 50 30 GHEALO N#Cc1c(NC(=O)C[N@@H+]2CC=C(c3ccc(O)cc3)CC2)sc2c1CCCC2 ZINC000012760598 221226704 /nfs/dbraw/zinc/22/67/04/221226704.db2.gz PJXUOTPPBVVKIF-UHFFFAOYSA-N 1 2 393.512 3.932 50 30 GHEALO COc1cccc(-c2cc(C(C)C)nc(N)c2C#N)c1OCCn1cc[nH+]c1 ZINC000067954720 222169921 /nfs/dbraw/zinc/16/99/21/222169921.db2.gz HFHLTGNTUDFMKF-UHFFFAOYSA-N 1 2 377.448 3.610 50 30 GHEALO CCOc1ccc(NC(=[NH2+])Nc2nc(C(F)(F)F)cc(C(F)(F)F)n2)cc1 ZINC000055514591 521032254 /nfs/dbraw/zinc/03/22/54/521032254.db2.gz JCXXBDJIKFKMIS-UHFFFAOYSA-N 1 2 393.291 3.971 50 30 GHEALO COc1ccc(C2(C/[NH+]=C/c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1OC ZINC000000984831 523866695 /nfs/dbraw/zinc/86/66/95/523866695.db2.gz HMXXYRRJSAQRKA-HYARGMPZSA-N 1 2 384.432 3.779 50 30 GHEALO C[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4ccccc4o2)O3)CC1 ZINC000020649541 523908672 /nfs/dbraw/zinc/90/86/72/523908672.db2.gz LJIBQJQMFNKHNC-BKUYFWCQSA-N 1 2 390.439 3.502 50 30 GHEALO COc1ccc(OC)c(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCC3)C2=O)c1 ZINC000020624793 524799292 /nfs/dbraw/zinc/79/92/92/524799292.db2.gz UGRDMDQPZBTSFM-NDENLUEZSA-N 1 2 381.428 3.621 50 30 GHEALO Cc1nc(C(F)(F)F)c(C(=O)ONC(=[NH2+])c2cccc(C(F)(F)F)c2)s1 ZINC000004394867 526680436 /nfs/dbraw/zinc/68/04/36/526680436.db2.gz OWTJCCXJFUSKCR-UHFFFAOYSA-N 1 2 397.300 3.966 50 30 GHEALO Cc1oc(NC(=O)C[N@@H+]2CCC[C@@H](c3nc4ccccc4o3)C2)c(C#N)c1C ZINC000024668528 570278643 /nfs/dbraw/zinc/27/86/43/570278643.db2.gz KLUYGQRGOIJSCU-OAHLLOKOSA-N 1 2 378.432 3.727 50 30 GHEALO Cc1oc(NC(=O)C[N@H+]2CCC[C@@H](c3nc4ccccc4o3)C2)c(C#N)c1C ZINC000024668528 570278644 /nfs/dbraw/zinc/27/86/44/570278644.db2.gz KLUYGQRGOIJSCU-OAHLLOKOSA-N 1 2 378.432 3.727 50 30 GHEALO N#Cc1ccc(Cl)cc1NC(=O)C[N@@H+](Cc1cccs1)C[C@H]1CCCO1 ZINC000007927216 856128219 /nfs/dbraw/zinc/12/82/19/856128219.db2.gz CAZMSDNJEBNGKO-MRXNPFEDSA-N 1 2 389.908 3.893 50 30 GHEALO N#Cc1ccc(Cl)cc1NC(=O)C[N@H+](Cc1cccs1)C[C@H]1CCCO1 ZINC000007927216 856128227 /nfs/dbraw/zinc/12/82/27/856128227.db2.gz CAZMSDNJEBNGKO-MRXNPFEDSA-N 1 2 389.908 3.893 50 30 GHEALO C[C@H](O[NH+]=C(N)c1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000015281087 919370334 /nfs/dbraw/zinc/37/03/34/919370334.db2.gz DFSRPQWYANEJDC-KRWDZBQOSA-N 1 2 389.455 3.930 50 30 GHEALO C=CCn1cnc2c1cc(-c1ccc(C[NH+]3CCN(C)CC3)cn1)cc2Cl ZINC000097492565 519284012 /nfs/dbraw/zinc/28/40/12/519284012.db2.gz DFKLJXIKTYUHAQ-UHFFFAOYSA-N 1 2 381.911 3.685 50 30 GHEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000020610652 520416297 /nfs/dbraw/zinc/41/62/97/520416297.db2.gz ORLNHQOWSHVYEK-JAIQZWGSSA-N 1 2 381.428 3.969 50 30 biogenic GHEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000020610652 520416306 /nfs/dbraw/zinc/41/63/06/520416306.db2.gz ORLNHQOWSHVYEK-JAIQZWGSSA-N 1 2 381.428 3.969 50 30 biogenic GHEALO C[C@H](Sc1[nH+]cnc2c1cnn2C)C(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000036033978 526006619 /nfs/dbraw/zinc/00/66/19/526006619.db2.gz LBYNGHNWZSXIOA-VQIMKDEXSA-N 1 2 393.516 3.725 50 30 GHEALO C=CCn1c(C[N@@H+](C)Cc2cc(OC)ccc2O)nnc1SCC(=C)Cl ZINC000015069686 570246638 /nfs/dbraw/zinc/24/66/38/570246638.db2.gz LJBXPZQHBCQCOP-UHFFFAOYSA-N 1 2 394.928 3.655 50 30 GHEALO C=CCn1c(C[N@H+](C)Cc2cc(OC)ccc2O)nnc1SCC(=C)Cl ZINC000015069686 570246640 /nfs/dbraw/zinc/24/66/40/570246640.db2.gz LJBXPZQHBCQCOP-UHFFFAOYSA-N 1 2 394.928 3.655 50 30 GHEALO C[C@H](c1ccon1)[N@H+](C)Cc1ccc(C(=O)Nc2nnc3ccccn32)cc1 ZINC000065381305 570763021 /nfs/dbraw/zinc/76/30/21/570763021.db2.gz QZRGMPMUSPAXFB-CQSZACIVSA-N 1 2 376.420 3.547 50 30 GHEALO C[C@H](c1ccon1)[N@@H+](C)Cc1ccc(C(=O)Nc2nnc3ccccn32)cc1 ZINC000065381305 570763023 /nfs/dbraw/zinc/76/30/23/570763023.db2.gz QZRGMPMUSPAXFB-CQSZACIVSA-N 1 2 376.420 3.547 50 30 GHEALO [NH2+]=C(NOC(=O)c1ccccc1)c1ccccc1OCc1cnc(Cl)s1 ZINC000063111027 570795272 /nfs/dbraw/zinc/79/52/72/570795272.db2.gz PLVZAZKLBDXQSX-UHFFFAOYSA-N 1 2 387.848 3.853 50 30 GHEALO C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000036883767 570823464 /nfs/dbraw/zinc/82/34/64/570823464.db2.gz IOWYESDIZWHBJY-IFXJQAMLSA-N 1 2 394.862 3.618 50 30 GHEALO CCc1ccc(C[N@@H+]2CCc3c(C(=O)N4CCC[C@@H](C#N)C4)csc3C2)nc1 ZINC000426593889 529643231 /nfs/dbraw/zinc/64/32/31/529643231.db2.gz XKCLAQYYZUTEQR-KRWDZBQOSA-N 1 2 394.544 3.640 50 30 GHEALO CCc1ccc(C[N@H+]2CCc3c(C(=O)N4CCC[C@@H](C#N)C4)csc3C2)nc1 ZINC000426593889 529643234 /nfs/dbraw/zinc/64/32/34/529643234.db2.gz XKCLAQYYZUTEQR-KRWDZBQOSA-N 1 2 394.544 3.640 50 30 GHEALO Cc1cc(C)c(C#N)c(N2CCC[C@@H](c3cc(N4CCCC4)nc(C)[nH+]3)C2)n1 ZINC000072462492 136171177 /nfs/dbraw/zinc/17/11/77/136171177.db2.gz AJIJWWCXDZUUGC-GOSISDBHSA-N 1 2 376.508 3.653 50 30 GHEALO C=CCn1c(C[N@H+](C)C/C=C/c2ccccc2)nnc1SC[C@H]1CCCO1 ZINC000014978968 519177417 /nfs/dbraw/zinc/17/74/17/519177417.db2.gz SRFZCZGEKSESHW-BQHJZSHBSA-N 1 2 384.549 3.880 50 30 GHEALO C=CCn1c(C[N@@H+](C)C/C=C/c2ccccc2)nnc1SC[C@H]1CCCO1 ZINC000014978968 519177425 /nfs/dbraw/zinc/17/74/25/519177425.db2.gz SRFZCZGEKSESHW-BQHJZSHBSA-N 1 2 384.549 3.880 50 30 GHEALO CCCCCCCOC(=O)C1=C(C)[NH+]=C2N=CNN2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000059525757 520059430 /nfs/dbraw/zinc/05/94/30/520059430.db2.gz UIYVBFUMWLLEJA-SFHVURJKSA-N 1 2 399.451 3.642 50 30 GHEALO COc1cc(/C=[NH+]/C2C3(C)CN4CC2(C)CN(C3)C4c2ccccc2)ccc1O ZINC000032103557 521985046 /nfs/dbraw/zinc/98/50/46/521985046.db2.gz GSTCVPHZRBRXRJ-BRJLIKDPSA-N 1 2 391.515 3.545 50 30 GHEALO C[NH+]=C(Nc1ccc(Cl)cc1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000100578546 523672608 /nfs/dbraw/zinc/67/26/08/523672608.db2.gz YSWFTCJAYKCNSU-HNNXBMFYSA-N 1 2 391.855 3.751 50 30 GHEALO C[NH+]1CCN(c2ccc(C(O)=C(C#N)c3nc4ccccc4s3)cc2F)CC1 ZINC000095456248 523926022 /nfs/dbraw/zinc/92/60/22/523926022.db2.gz FRPUUBYGUWDOPJ-OAHLLOKOSA-N 1 2 394.475 3.677 50 30 GHEALO COc1cccc(C[NH+]2CCN(C(=S)NCc3ccc(Cl)cc3)CC2)c1 ZINC000013519200 525940891 /nfs/dbraw/zinc/94/08/91/525940891.db2.gz ULFSEZIPIRNWAN-UHFFFAOYSA-N 1 2 389.952 3.952 50 30 GHEALO CC(=O)Oc1ccc(/C(C)=N\N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000020191095 527118254 /nfs/dbraw/zinc/11/82/54/527118254.db2.gz BRTGXFXZCNIBBI-KQWNVCNZSA-N 1 2 385.895 3.807 50 30 GHEALO N#Cc1ccc(Sc2nnc(C[NH+]3CCCCC3)n2-c2ccc(F)cc2)nc1 ZINC000024970080 570410538 /nfs/dbraw/zinc/41/05/38/570410538.db2.gz QPXAXSOVEFTUHK-UHFFFAOYSA-N 1 2 394.479 3.810 50 30 GHEALO N#Cc1ccc(C[NH+]2CCN(Cc3csc(Cc4ccccc4)n3)CC2)cc1 ZINC000036394314 570677550 /nfs/dbraw/zinc/67/75/50/570677550.db2.gz YBFCYMCYBCMJEA-UHFFFAOYSA-N 1 2 388.540 3.923 50 30 GHEALO C[C@@H](Oc1ccc(C#N)cc1)C(=O)N[C@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000036883766 570823312 /nfs/dbraw/zinc/82/33/12/570823312.db2.gz IOWYESDIZWHBJY-KUHUBIRLSA-N 1 2 394.862 3.618 50 30 GHEALO O=C1C(=C2CCCCCCN2)C(NC2=[NH+]CCCCC2)=NN1c1ccccc1 ZINC000013117851 835698211 /nfs/dbraw/zinc/69/82/11/835698211.db2.gz FIXFUNJASNCVBB-ZZEZOPTASA-N 1 2 379.508 3.717 50 30 GHEALO C=CCn1c(C)cc(C(=O)CN2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)c1C ZINC000027545089 519168846 /nfs/dbraw/zinc/16/88/46/519168846.db2.gz HBUWBZFACPKMBX-UHFFFAOYSA-N 1 2 395.551 3.518 50 30 GHEALO CCOc1ccc(C[N@H+](C)CC(=O)Nc2ccccc2SCC#N)cc1OC ZINC000009550191 520960092 /nfs/dbraw/zinc/96/00/92/520960092.db2.gz GCAKKWQSEXJZTD-UHFFFAOYSA-N 1 2 399.516 3.780 50 30 GHEALO CCOc1ccc(C[N@@H+](C)CC(=O)Nc2ccccc2SCC#N)cc1OC ZINC000009550191 520960099 /nfs/dbraw/zinc/96/00/99/520960099.db2.gz GCAKKWQSEXJZTD-UHFFFAOYSA-N 1 2 399.516 3.780 50 30 GHEALO COc1ccc(C(=O)/C=C/c2cn(C[NH+]3CCOCC3)c3ccccc23)cc1 ZINC000020518687 523541855 /nfs/dbraw/zinc/54/18/55/523541855.db2.gz WSIGWZNAVHIOEQ-DHZHZOJOSA-N 1 2 376.456 3.836 50 30 GHEALO NC(=[NH+]OCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccc(Cl)c1 ZINC000039992612 570409533 /nfs/dbraw/zinc/40/95/33/570409533.db2.gz DEOHYISXWWPRLS-UHFFFAOYSA-N 1 2 387.745 3.514 50 30 GHEALO Cn1cc[nH+]c1[C@H]1CCCN(C(=O)/C=C/c2cn(CCC#N)c3ccccc23)C1 ZINC000225524936 856624924 /nfs/dbraw/zinc/62/49/24/856624924.db2.gz QGKWZWLZOYUSQI-YXBWYFRISA-N 1 2 387.487 3.708 50 30 GHEALO O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000002326931 212144815 /nfs/dbraw/zinc/14/48/15/212144815.db2.gz BLBHGMICGQGTNT-UNOMPAQXSA-N 1 2 380.400 3.903 50 30 GHEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CCCc3c[nH]c4ccccc34)CC2)cc1 ZINC000023437440 570323586 /nfs/dbraw/zinc/32/35/86/570323586.db2.gz UYNVDSGYKZIYGN-UHFFFAOYSA-N 1 2 386.499 3.707 50 30 GHEALO Cc1nnc(/N=C(\n2cc[nH+]c2)N2N=C(C)S[C@H]2c2ccc(C)cc2)s1 ZINC000004473070 570376469 /nfs/dbraw/zinc/37/64/69/570376469.db2.gz KBOONHVZIJDWBF-UHHPSXQGSA-N 1 2 383.506 3.968 50 30 GHEALO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2cccs2)CC1 ZINC000012116468 570959561 /nfs/dbraw/zinc/95/95/61/570959561.db2.gz XHRUVBMSGLNCKS-UHFFFAOYSA-N 1 2 380.517 3.817 50 30 GHEALO Cc1cc(/C=N/N2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000001105413 212217274 /nfs/dbraw/zinc/21/72/74/212217274.db2.gz PZYCEOGJPJDYMG-ZVHZXABRSA-N 1 2 386.455 3.790 50 30 GHEALO C[NH+]1CCN(c2ccccc2C=[NH+][N-]c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000033365243 523928227 /nfs/dbraw/zinc/92/82/27/523928227.db2.gz PAHWVFGCXFVQTO-MYKKPKGFSA-N 1 2 397.832 3.952 50 30 GHEALO [NH2+]=C(NOC(=O)c1cccs1)c1cccc(OCc2cnc(Cl)s2)c1 ZINC000063111028 570795132 /nfs/dbraw/zinc/79/51/32/570795132.db2.gz CZUMZPNRRHYDOZ-UHFFFAOYSA-N 1 2 393.877 3.914 50 30 GHEALO C[C@@H](C(=O)Nc1sccc1C#N)[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000012936136 221248231 /nfs/dbraw/zinc/24/82/31/221248231.db2.gz GPBCETUJPBBRPG-WMLDXEAASA-N 1 2 397.500 3.945 50 30 GHEALO C[C@@H](C(=O)Nc1sccc1C#N)[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000012936136 221248234 /nfs/dbraw/zinc/24/82/34/221248234.db2.gz GPBCETUJPBBRPG-WMLDXEAASA-N 1 2 397.500 3.945 50 30 GHEALO C=CCn1c(C[N@H+](C)C/C=C/c2ccccc2)nnc1SC[C@@H]1CCCO1 ZINC000014978965 519178129 /nfs/dbraw/zinc/17/81/29/519178129.db2.gz SRFZCZGEKSESHW-SSVWKNEZSA-N 1 2 384.549 3.880 50 30 GHEALO C=CCn1c(C[N@@H+](C)C/C=C/c2ccccc2)nnc1SC[C@@H]1CCCO1 ZINC000014978965 519178136 /nfs/dbraw/zinc/17/81/36/519178136.db2.gz SRFZCZGEKSESHW-SSVWKNEZSA-N 1 2 384.549 3.880 50 30 GHEALO C[NH+](C)c1ccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1 ZINC000013728020 522220049 /nfs/dbraw/zinc/22/00/49/522220049.db2.gz XNUGOUVJJRITKE-UHFFFAOYSA-N 1 2 376.485 3.593 50 30 GHEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1)c1ccccc1 ZINC000095547887 527672345 /nfs/dbraw/zinc/67/23/45/527672345.db2.gz KQCPTYXNVCECFN-FQEVSTJZSA-N 1 2 387.439 3.552 50 30 GHEALO O=C(c1ccccc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1 ZINC000095547887 527672348 /nfs/dbraw/zinc/67/23/48/527672348.db2.gz KQCPTYXNVCECFN-FQEVSTJZSA-N 1 2 387.439 3.552 50 30 GHEALO CCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccnc1 ZINC000004331428 570575721 /nfs/dbraw/zinc/57/57/21/570575721.db2.gz QEZPFBRMLRVOMW-CQSZACIVSA-N 1 2 381.505 3.766 50 30 GHEALO