smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(C#N)c2nc3ccccc3n2c(-n2cc[nH+]c2)c1Cc1ccccc1 ZINC000000638330 203936788 /nfs/dbraw/zinc/93/67/88/203936788.db2.gz MSVDFOPCLPAWJJ-UHFFFAOYSA-N 1 2 363.424 4.444 50 30 FIEALO CCCN(C)c1ccc(/C=[NH+]/NC(=S)Nc2ccc(OCC)cc2)cc1 ZINC000003051087 204076169 /nfs/dbraw/zinc/07/61/69/204076169.db2.gz VCUWEPPGIWOMCB-RCCKNPSSSA-N 1 2 370.522 4.252 50 30 FIEALO CN(C)c1ccc(C=[NH+]Nc2ncnc3sc4c(c32)CCCC4)cc1 ZINC000004116837 204122156 /nfs/dbraw/zinc/12/21/56/204122156.db2.gz GUHLDDUULKLZMJ-SSDVNMTOSA-N 1 2 351.479 4.082 50 30 FIEALO CSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccs1 ZINC000004331392 204133506 /nfs/dbraw/zinc/13/35/06/204133506.db2.gz GSEQRLIGAGQEPY-CYBMUJFWSA-N 1 2 372.519 4.043 50 30 FIEALO C=CCn1c(=S)n(C[N@@H+]2CCC[C@@H]3CCCC[C@H]32)nc1-c1cccnc1 ZINC000036390198 204351976 /nfs/dbraw/zinc/35/19/76/204351976.db2.gz WGSVHGOUGIJFSK-FUHWJXTLSA-N 1 2 369.538 4.274 50 30 FIEALO C=CCn1c(=S)n(C[N@H+]2CCC[C@@H]3CCCC[C@H]32)nc1-c1cccnc1 ZINC000036390198 204351980 /nfs/dbraw/zinc/35/19/80/204351980.db2.gz WGSVHGOUGIJFSK-FUHWJXTLSA-N 1 2 369.538 4.274 50 30 FIEALO Oc1ccccc1/C=N/CC1CCC(C/[NH+]=C/c2ccccc2O)CC1 ZINC000017720895 526369613 /nfs/dbraw/zinc/36/96/13/526369613.db2.gz IQUQYVNGKZBPPJ-DFEHQXHXSA-N 1 2 350.462 4.442 50 30 FIEALO N#CC1(c2ccccc2)CC[NH+](Cc2cnc3ccc(Cl)cn23)CC1 ZINC000020405909 570915749 /nfs/dbraw/zinc/91/57/49/570915749.db2.gz KURKINSTOZOKSD-UHFFFAOYSA-N 1 2 350.853 4.045 50 30 FIEALO C=CC[N@H+](Cc1nc(-c2ccccc2)no1)Cc1ccnc2ccccc12 ZINC000063868960 571072288 /nfs/dbraw/zinc/07/22/88/571072288.db2.gz MHUBPFMSDWEAIE-UHFFFAOYSA-N 1 2 356.429 4.473 50 30 FIEALO C=CC[N@@H+](Cc1nc(-c2ccccc2)no1)Cc1ccnc2ccccc12 ZINC000063868960 571072289 /nfs/dbraw/zinc/07/22/89/571072289.db2.gz MHUBPFMSDWEAIE-UHFFFAOYSA-N 1 2 356.429 4.473 50 30 FIEALO COc1ccc(-c2cn(N=Cc3ccc(Cl)cc3Cl)c(N)[nH+]2)cc1 ZINC000252622903 571288523 /nfs/dbraw/zinc/28/85/23/571288523.db2.gz OFIJFKZYMLLLBH-UHFFFAOYSA-N 1 2 361.232 4.330 50 30 FIEALO O=C1c2ccc(O)c(C[NH+]3CCCCCC3)c2O/C1=C\c1cccs1 ZINC000002324028 571318133 /nfs/dbraw/zinc/31/81/33/571318133.db2.gz RAMRVNMFLOGQHF-PDGQHHTCSA-N 1 2 355.459 4.446 50 30 FIEALO O=C(N[C@H]1CC[C@H](Nc2cccc[nH+]2)CC1)c1sccc1OC(F)F ZINC000328592094 571323598 /nfs/dbraw/zinc/32/35/98/571323598.db2.gz ZYVOLJCJBYPYHY-HAQNSBGRSA-N 1 2 367.421 4.472 50 30 FIEALO CC1CC[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cccs2)O3)CC1 ZINC000020503417 571330096 /nfs/dbraw/zinc/33/00/96/571330096.db2.gz BBWNCFVWFPIWFP-WQRHYEAKSA-N 1 2 355.459 4.302 50 30 biogenic FIEALO C[C@H]1C[C@H](C)C[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccco2)O3)C1 ZINC000020517682 571330480 /nfs/dbraw/zinc/33/04/80/571330480.db2.gz APJIGOSLGVEYBG-KEHVOCCWSA-N 1 2 353.418 4.079 50 30 biogenic FIEALO Cc1ccc2c(c1)CC[C@H](C(=O)NCc1cc[nH+]c(N3CCCCC3)c1)O2 ZINC000330035388 1091143385 /nfs/dbraw/zinc/14/33/85/1091143385.db2.gz XIEMHHAKONQZJF-HXUWFJFHSA-N 1 2 365.477 4.231 50 30 FIEALO Cc1ccc(C[N@@H+](C)[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)o1 ZINC000008879968 204347219 /nfs/dbraw/zinc/34/72/19/204347219.db2.gz XFAKKWODEUMIIS-CQSZACIVSA-N 1 2 371.506 4.249 50 30 FIEALO Cc1ccc(C[N@H+](C)[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)o1 ZINC000008879968 204347223 /nfs/dbraw/zinc/34/72/23/204347223.db2.gz XFAKKWODEUMIIS-CQSZACIVSA-N 1 2 371.506 4.249 50 30 FIEALO C=CC[N@@H+](CC(=O)Nc1cccc(Br)c1)Cc1cccs1 ZINC000019540403 263374719 /nfs/dbraw/zinc/37/47/19/263374719.db2.gz VZNIVSRIDHWISN-UHFFFAOYSA-N 1 2 365.296 4.137 50 30 FIEALO C=CC[N@H+](CC(=O)Nc1cccc(Br)c1)Cc1cccs1 ZINC000019540403 263374721 /nfs/dbraw/zinc/37/47/21/263374721.db2.gz VZNIVSRIDHWISN-UHFFFAOYSA-N 1 2 365.296 4.137 50 30 FIEALO CCc1nnc(NC(=O)C[N@H+](C)Cc2ccc(Cl)c(Cl)c2)s1 ZINC000024529325 522722071 /nfs/dbraw/zinc/72/20/71/522722071.db2.gz JKEHKYPYLIRSCQ-UHFFFAOYSA-N 1 2 359.282 4.127 50 30 FIEALO CCc1nnc(NC(=O)C[N@@H+](C)Cc2ccc(Cl)c(Cl)c2)s1 ZINC000024529325 522722077 /nfs/dbraw/zinc/72/20/77/522722077.db2.gz JKEHKYPYLIRSCQ-UHFFFAOYSA-N 1 2 359.282 4.127 50 30 FIEALO CN(C)c1ccc(/C=[NH+]/NC(=S)Nc2cccc(Cl)c2Cl)cc1 ZINC000001041785 570475469 /nfs/dbraw/zinc/47/54/69/570475469.db2.gz OGNNXXYSZQJARG-VXLYETTFSA-N 1 2 367.305 4.380 50 30 FIEALO CSc1nc(/[NH+]=C/N(C)C)n(-c2c(Cl)cc(Cl)cc2Cl)n1 ZINC000100381523 570503582 /nfs/dbraw/zinc/50/35/82/570503582.db2.gz SKHCHNCBPIHWSV-OMCISZLKSA-N 1 2 364.689 4.171 50 30 FIEALO C=C(C)COc1c(C[N@@H+]2CCCC[C@H]2c2nc(C)no2)cccc1OC ZINC000055061076 571057652 /nfs/dbraw/zinc/05/76/52/571057652.db2.gz JNVHYRPAWBFZSM-KRWDZBQOSA-N 1 2 357.454 4.069 50 30 FIEALO C=C(C)COc1c(C[N@H+]2CCCC[C@H]2c2nc(C)no2)cccc1OC ZINC000055061076 571057653 /nfs/dbraw/zinc/05/76/53/571057653.db2.gz JNVHYRPAWBFZSM-KRWDZBQOSA-N 1 2 357.454 4.069 50 30 FIEALO C=CCOc1c(Cl)cc(C[NH2+][C@@H](C)c2ncnn2CC)cc1Cl ZINC000055282974 571058477 /nfs/dbraw/zinc/05/84/77/571058477.db2.gz HXWRFZVHNFCJIX-NSHDSACASA-N 1 2 355.269 4.020 50 30 FIEALO N#Cc1ccccc1-c1ccc(C[NH+]2CCN(CCc3ccccc3)CC2)o1 ZINC000223493491 571139572 /nfs/dbraw/zinc/13/95/72/571139572.db2.gz XUBJTQPSWONUEN-UHFFFAOYSA-N 1 2 371.484 4.179 50 30 FIEALO N#Cc1ccccc1NC(=O)C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000012975572 571322937 /nfs/dbraw/zinc/32/29/37/571322937.db2.gz UXSULWAEASYFAS-JOCHJYFZSA-N 1 2 373.481 4.206 50 30 FIEALO N#Cc1ccccc1NC(=O)C[N@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000012975572 571322938 /nfs/dbraw/zinc/32/29/38/571322938.db2.gz UXSULWAEASYFAS-JOCHJYFZSA-N 1 2 373.481 4.206 50 30 FIEALO Cn1c2ccc(NC(=O)[C@@]3(C#N)CC34CCCC4)cc2[nH+]c1C(C)(C)C ZINC000333613479 571335719 /nfs/dbraw/zinc/33/57/19/571335719.db2.gz XEDYMZOPGBZNEV-NRFANRHFSA-N 1 2 350.466 4.283 50 30 FIEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\c1ccccc1Cl ZINC000004339733 203920116 /nfs/dbraw/zinc/92/01/16/203920116.db2.gz XHKNFHXUEYICEN-WQRHYEAKSA-N 1 2 355.821 4.258 50 30 FIEALO C[N@H+](CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1ccc(F)cc1 ZINC000003588401 204106756 /nfs/dbraw/zinc/10/67/56/204106756.db2.gz URLRQOUILPGYJB-UHFFFAOYSA-N 1 2 371.481 4.098 50 30 FIEALO C[N@@H+](CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1ccc(F)cc1 ZINC000003588401 204106761 /nfs/dbraw/zinc/10/67/61/204106761.db2.gz URLRQOUILPGYJB-UHFFFAOYSA-N 1 2 371.481 4.098 50 30 FIEALO COc1ccc([C@@H]2CCCCC[N@@H+]2CC(=O)Nc2sccc2C#N)cc1 ZINC000009385891 204365328 /nfs/dbraw/zinc/36/53/28/204365328.db2.gz PXWGQGMWGKHNFZ-SFHVURJKSA-N 1 2 369.490 4.184 50 30 FIEALO COc1ccc([C@@H]2CCCCC[N@H+]2CC(=O)Nc2sccc2C#N)cc1 ZINC000009385891 204365333 /nfs/dbraw/zinc/36/53/33/204365333.db2.gz PXWGQGMWGKHNFZ-SFHVURJKSA-N 1 2 369.490 4.184 50 30 FIEALO C=CCN(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C(=O)C(C)C ZINC000006689180 206219774 /nfs/dbraw/zinc/21/97/74/206219774.db2.gz NOCVAQMDZNCLEO-UHFFFAOYSA-N 1 2 366.292 4.409 50 30 FIEALO Cc1cc(O)c(C[NH+]2CCCCCC2)c2c1C(=O)/C(=C/c1ccncc1)O2 ZINC000020589349 571331544 /nfs/dbraw/zinc/33/15/44/571331544.db2.gz RQOJNJBJKQWCFB-UYRXBGFRSA-N 1 2 364.445 4.088 50 30 FIEALO CC[NH+](CC)Cc1cc(C(=O)/C=C\c2ccccc2[N+](=O)[O-])ccc1O ZINC000033499360 1122599438 /nfs/dbraw/zinc/59/94/38/1122599438.db2.gz KPFFWLUIPKAAGD-LUAWRHEFSA-N 1 2 354.406 4.038 50 30 FIEALO COc1ccc([C@H]2CCCCC[N@@H+]2CC(=O)Nc2sccc2C#N)cc1 ZINC000009385894 204366331 /nfs/dbraw/zinc/36/63/31/204366331.db2.gz PXWGQGMWGKHNFZ-GOSISDBHSA-N 1 2 369.490 4.184 50 30 FIEALO COc1ccc([C@H]2CCCCC[N@H+]2CC(=O)Nc2sccc2C#N)cc1 ZINC000009385894 204366334 /nfs/dbraw/zinc/36/63/34/204366334.db2.gz PXWGQGMWGKHNFZ-GOSISDBHSA-N 1 2 369.490 4.184 50 30 FIEALO Cc1cccc(NC(=O)c2ccc(C[N@@H+](C)[C@H](C)c3ccon3)cc2)c1C#N ZINC000065380959 205340804 /nfs/dbraw/zinc/34/08/04/205340804.db2.gz AXBHTFAOQUAYJZ-MRXNPFEDSA-N 1 2 374.444 4.300 50 30 FIEALO Cc1cccc(NC(=O)c2ccc(C[N@H+](C)[C@H](C)c3ccon3)cc2)c1C#N ZINC000065380959 205340808 /nfs/dbraw/zinc/34/08/08/205340808.db2.gz AXBHTFAOQUAYJZ-MRXNPFEDSA-N 1 2 374.444 4.300 50 30 FIEALO O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)Nc1nccs1 ZINC000049772099 206095133 /nfs/dbraw/zinc/09/51/33/206095133.db2.gz YOCUAXOILLBBRU-UHFFFAOYSA-N 1 2 358.492 4.220 50 30 FIEALO N#Cc1ccc(N2CC[NH+]([C@H]3CCc4c3cc(Cl)cc4Cl)CC2)nc1 ZINC000089794193 132200269 /nfs/dbraw/zinc/20/02/69/132200269.db2.gz OKNVAPVFQLPORO-SFHVURJKSA-N 1 2 373.287 4.070 50 30 FIEALO C=C(C)COc1c(C[N@@H+]2CCCC[C@@H]2c2nc(C)no2)cccc1OC ZINC000055061077 518608706 /nfs/dbraw/zinc/60/87/06/518608706.db2.gz JNVHYRPAWBFZSM-QGZVFWFLSA-N 1 2 357.454 4.069 50 30 FIEALO C=C(C)COc1c(C[N@H+]2CCCC[C@@H]2c2nc(C)no2)cccc1OC ZINC000055061077 518608713 /nfs/dbraw/zinc/60/87/13/518608713.db2.gz JNVHYRPAWBFZSM-QGZVFWFLSA-N 1 2 357.454 4.069 50 30 FIEALO C=CC[N@H+](Cc1cccs1)Cc1nc(-c2ccc(OC)c(OC)c2)no1 ZINC000016395424 518791267 /nfs/dbraw/zinc/79/12/67/518791267.db2.gz KYRJNQHATIHBOJ-UHFFFAOYSA-N 1 2 371.462 4.004 50 30 FIEALO C=CC[N@@H+](Cc1cccs1)Cc1nc(-c2ccc(OC)c(OC)c2)no1 ZINC000016395424 518791270 /nfs/dbraw/zinc/79/12/70/518791270.db2.gz KYRJNQHATIHBOJ-UHFFFAOYSA-N 1 2 371.462 4.004 50 30 FIEALO Cc1cc(O)c(C[N@H+]2CCCC[C@H]2C)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000020573555 571331194 /nfs/dbraw/zinc/33/11/94/571331194.db2.gz NNLQXPDVNZVONW-MXDDHBLUSA-N 1 2 364.445 4.086 50 30 FIEALO Cc1cc(O)c(C[N@@H+]2CCCC[C@H]2C)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000020573555 571331195 /nfs/dbraw/zinc/33/11/95/571331195.db2.gz NNLQXPDVNZVONW-MXDDHBLUSA-N 1 2 364.445 4.086 50 30 FIEALO O=C1CCCC2=C1[C@H](c1ccccc1)[NH+]=C(Nc1nc3ccccc3s1)N2 ZINC000005905747 204230010 /nfs/dbraw/zinc/23/00/10/204230010.db2.gz CWFGBBULVRSUQG-IBGZPJMESA-N 1 2 374.469 4.416 50 30 FIEALO Fc1ccccc1NC(=S)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000008683554 204338746 /nfs/dbraw/zinc/33/87/46/204338746.db2.gz VKSZIFRIHCFQHI-RMKNXTFCSA-N 1 2 355.482 4.074 50 30 FIEALO CC(=NOC(=O)Nc1ccc(Cl)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000005177840 263339015 /nfs/dbraw/zinc/33/90/15/263339015.db2.gz FJWPDXPYMDSKPN-LPYMAVHISA-N 1 2 354.797 4.498 50 30 FIEALO CC(C)c1cccc(C(C)C)c1NC(=O)CO[NH+]=C(N)c1ccccc1 ZINC000015281084 519841171 /nfs/dbraw/zinc/84/11/71/519841171.db2.gz QKLYFHYNQAEVPX-UHFFFAOYSA-N 1 2 353.466 4.209 50 30 FIEALO CCn1cc[nH+]c1Cn1ccc(-c2cccc(-c3ccccc3C#N)c2)n1 ZINC000020859159 523547273 /nfs/dbraw/zinc/54/72/73/523547273.db2.gz OJTREFNKOLPIPE-UHFFFAOYSA-N 1 2 353.429 4.353 50 30 FIEALO COc1ccccc1/C=C/C=NN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000245231342 524316143 /nfs/dbraw/zinc/31/61/43/524316143.db2.gz BTWGXXKULYPJSW-DPHBVSPUSA-N 1 2 369.896 4.165 50 30 FIEALO N#Cc1c(N)n(-c2ccc([NH+]3CCCCC3)cc2)c2nc3ccccc3nc12 ZINC000000636348 526526238 /nfs/dbraw/zinc/52/62/38/526526238.db2.gz LAIXJEBGHVVMNJ-UHFFFAOYSA-N 1 2 368.444 4.018 50 30 FIEALO NC(=[NH+]OCc1ccc(Cl)cc1)c1cccc(OCc2cccnc2)c1 ZINC000060197497 526805178 /nfs/dbraw/zinc/80/51/78/526805178.db2.gz RBELHPJGWMYXFQ-UHFFFAOYSA-N 1 2 367.836 4.151 50 30 FIEALO O=C1/C(=N\c2ccccc2)c2ccccc2N1C[N@@H+]1CCc2ccccc2C1 ZINC000012436532 570745266 /nfs/dbraw/zinc/74/52/66/570745266.db2.gz OXJRAKCTMRITHZ-BZZOAKBMSA-N 1 2 367.452 4.170 50 30 FIEALO O=C1/C(=N\c2ccccc2)c2ccccc2N1C[N@H+]1CCc2ccccc2C1 ZINC000012436532 570745267 /nfs/dbraw/zinc/74/52/67/570745267.db2.gz OXJRAKCTMRITHZ-BZZOAKBMSA-N 1 2 367.452 4.170 50 30 FIEALO O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C\c1ccccc1F ZINC000004339583 570749852 /nfs/dbraw/zinc/74/98/52/570749852.db2.gz TZHUBFHXUMKDOA-UNOMPAQXSA-N 1 2 353.393 4.133 50 30 FIEALO O=C(C[NH+]1CCCC1)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 ZINC000049640534 570964706 /nfs/dbraw/zinc/96/47/06/570964706.db2.gz BCDNVFMAKKJCSP-UHFFFAOYSA-N 1 2 369.412 4.437 50 30 FIEALO CCCCN(C)c1ccc(/C=[NH+]\NC(=S)Nc2cccc(OC)c2)cc1 ZINC000033096918 571155171 /nfs/dbraw/zinc/15/51/71/571155171.db2.gz YTJWKNSAWOKEPO-QNGOZBTKSA-N 1 2 370.522 4.252 50 30 FIEALO O=C1C(=Nc2ccccc2)c2ccccc2N1C[N@@H+]1CCc2ccccc2C1 ZINC000252623691 571288533 /nfs/dbraw/zinc/28/85/33/571288533.db2.gz OXJRAKCTMRITHZ-UHFFFAOYSA-N 1 2 367.452 4.170 50 30 FIEALO O=C1C(=Nc2ccccc2)c2ccccc2N1C[N@H+]1CCc2ccccc2C1 ZINC000252623691 571288534 /nfs/dbraw/zinc/28/85/34/571288534.db2.gz OXJRAKCTMRITHZ-UHFFFAOYSA-N 1 2 367.452 4.170 50 30 FIEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\c1c[nH]c2ccccc12 ZINC000002327428 571318157 /nfs/dbraw/zinc/31/81/57/571318157.db2.gz JUGLJQQLRSXMGA-JAIQZWGSSA-N 1 2 360.413 4.086 50 30 FIEALO CC(C)c1nc(C#N)c(NC[C@H](c2ccc(F)cc2F)[NH+]2CCCC2)o1 ZINC000227155902 571342768 /nfs/dbraw/zinc/34/27/68/571342768.db2.gz GQQKYNIHXQCTMD-QGZVFWFLSA-N 1 2 360.408 4.197 50 30 FIEALO CN1c2ccccc2C(C)(C)/C1=C\C=[NH+]NC(=S)Nc1ccccc1F ZINC000263631540 1098616066 /nfs/dbraw/zinc/61/60/66/1098616066.db2.gz TUGYDTOTJVHDMR-MTZJPYEGSA-N 1 2 368.481 4.409 50 30 FIEALO N#Cc1ccc(CSc2[nH+]cnc3c2cnn3Cc2ccccc2)cc1 ZINC000004295206 204131056 /nfs/dbraw/zinc/13/10/56/204131056.db2.gz XSEDIJKYOGAYTG-UHFFFAOYSA-N 1 2 357.442 4.039 50 30 FIEALO CSc1ccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000238937472 525982313 /nfs/dbraw/zinc/98/23/13/525982313.db2.gz VSPYOMHNIGPCBZ-UHFFFAOYSA-N 1 2 359.926 4.214 50 30 FIEALO Cc1c(C#N)c(/[NH+]=C/N(C)C)c(C(=O)c2ccccc2)n1-c1ccccc1 ZINC000100305504 570502801 /nfs/dbraw/zinc/50/28/01/570502801.db2.gz MVBJOPWPBCBGEK-BUVRLJJBSA-N 1 2 356.429 4.110 50 30 FIEALO C=CCn1c(=S)n(C[N@@H+]2CCC[C@H]3CCCC[C@H]32)nc1-c1cccnc1 ZINC000125294803 571050671 /nfs/dbraw/zinc/05/06/71/571050671.db2.gz WGSVHGOUGIJFSK-SJLPKXTDSA-N 1 2 369.538 4.274 50 30 FIEALO C=CCn1c(=S)n(C[N@H+]2CCC[C@H]3CCCC[C@H]32)nc1-c1cccnc1 ZINC000125294803 571050676 /nfs/dbraw/zinc/05/06/76/571050676.db2.gz WGSVHGOUGIJFSK-SJLPKXTDSA-N 1 2 369.538 4.274 50 30 FIEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C\c1c(Cl)cccc1Cl)O2 ZINC000033363120 571064692 /nfs/dbraw/zinc/06/46/92/571064692.db2.gz RDYSUKIAMIAUHK-LZYBPNLTSA-N 1 2 364.228 4.377 50 30 FIEALO O=[N+](Cc1cc(Br)c(O)c(Br)c1)c1ccccc1 ZINC000000952574 571140320 /nfs/dbraw/zinc/14/03/20/571140320.db2.gz BQSSFWKJUJSXQH-LZYBPNLTSA-N 1 2 371.028 4.178 50 30 FIEALO N#Cc1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)cc1 ZINC000012927040 571146169 /nfs/dbraw/zinc/14/61/69/571146169.db2.gz LKTNODCHEGRJRX-QFIPXVFZSA-N 1 2 373.481 4.206 50 30 FIEALO N#Cc1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)cc1 ZINC000012927040 571146170 /nfs/dbraw/zinc/14/61/70/571146170.db2.gz LKTNODCHEGRJRX-QFIPXVFZSA-N 1 2 373.481 4.206 50 30 FIEALO C[N@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccco1)O2 ZINC000020533358 571330809 /nfs/dbraw/zinc/33/08/09/571330809.db2.gz OMWLWEJRTTUCGC-NDENLUEZSA-N 1 2 361.397 4.233 50 30 FIEALO C[N@@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccco1)O2 ZINC000020533358 571330810 /nfs/dbraw/zinc/33/08/10/571330810.db2.gz OMWLWEJRTTUCGC-NDENLUEZSA-N 1 2 361.397 4.233 50 30 FIEALO Cc1cc(O)c(C[N@H+]2CCCC[C@@H]2C)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000020573556 571331168 /nfs/dbraw/zinc/33/11/68/571331168.db2.gz NNLQXPDVNZVONW-VUQQOUJSSA-N 1 2 364.445 4.086 50 30 FIEALO Cc1cc(O)c(C[N@@H+]2CCCC[C@@H]2C)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000020573556 571331169 /nfs/dbraw/zinc/33/11/69/571331169.db2.gz NNLQXPDVNZVONW-VUQQOUJSSA-N 1 2 364.445 4.086 50 30 FIEALO CC1(C)CC[C@@H](C[NH+]=C([O-])N2CCC(c3[nH]cc[nH+]3)CC2)c2ccccc21 ZINC000329094087 1090076832 /nfs/dbraw/zinc/07/68/32/1090076832.db2.gz KJLJQCDGPOFQDB-KRWDZBQOSA-N 1 2 366.509 4.358 50 30 FIEALO CC1(C)CC[C@@H](CNC(=O)N2CCC(c3[nH]cc[nH+]3)CC2)c2ccccc21 ZINC000329094087 1090076846 /nfs/dbraw/zinc/07/68/46/1090076846.db2.gz KJLJQCDGPOFQDB-KRWDZBQOSA-N 1 2 366.509 4.358 50 30 FIEALO C[C@@H]1c2c(c(O)ccc2F)C(=O)/C1=C/c1ccc(-n2cc[nH+]c2)c(F)c1 ZINC000101276672 1118633859 /nfs/dbraw/zinc/63/38/59/1118633859.db2.gz XFXXHYAYKNFQRA-ZWSXMNCCSA-N 1 2 352.340 4.240 50 30 FIEALO CO/[NH+]=C/c1c(N)c(C(=O)c2ccccc2)sc1Nc1ccccc1 ZINC000002561466 204043647 /nfs/dbraw/zinc/04/36/47/204043647.db2.gz LEGGETRZDXUODU-CIAFOILYSA-N 1 2 351.431 4.285 50 30 FIEALO N#Cc1ccsc1NC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000003443519 204101804 /nfs/dbraw/zinc/10/18/04/204101804.db2.gz HRAFINQSZRRHGB-UHFFFAOYSA-N 1 2 361.470 4.261 50 30 FIEALO CC1CC[NH+](CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)CC1 ZINC000002874738 206156282 /nfs/dbraw/zinc/15/62/82/206156282.db2.gz XEUMHDUORJOPSO-OAHLLOKOSA-N 1 2 373.566 4.441 50 30 FIEALO C=CCNc1nc(N(c2ccccc2)c2ccccc2)nc(-n2cc[nH+]c2)n1 ZINC000038141750 206335056 /nfs/dbraw/zinc/33/50/56/206335056.db2.gz XNMNTOFNEHOCDS-UHFFFAOYSA-N 1 2 369.432 4.125 50 30 FIEALO CCC[N@@H+](Cc1ccc(C#N)cc1)Cn1ncn(-c2ccccc2)c1=S ZINC000054515878 206335709 /nfs/dbraw/zinc/33/57/09/206335709.db2.gz YDEBXGOHTRWTLP-UHFFFAOYSA-N 1 2 363.490 4.145 50 30 FIEALO CCC[N@H+](Cc1ccc(C#N)cc1)Cn1ncn(-c2ccccc2)c1=S ZINC000054515878 206335713 /nfs/dbraw/zinc/33/57/13/206335713.db2.gz YDEBXGOHTRWTLP-UHFFFAOYSA-N 1 2 363.490 4.145 50 30 FIEALO N#Cc1ccc(N2CC[NH+]([C@@H]3CCc4c3cc(Cl)cc4Cl)CC2)nc1 ZINC000089794192 132200472 /nfs/dbraw/zinc/20/04/72/132200472.db2.gz OKNVAPVFQLPORO-GOSISDBHSA-N 1 2 373.287 4.070 50 30 FIEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccncc1)O2 ZINC000020504032 521648859 /nfs/dbraw/zinc/64/88/59/521648859.db2.gz YEPWEFSEATYNDX-UYRXBGFRSA-N 1 2 352.434 4.025 50 30 FIEALO COc1cc(C[N@H+](C)C[C@@H](C#N)CCC#N)ccc1OCc1ccccc1 ZINC000032735893 522352481 /nfs/dbraw/zinc/35/24/81/522352481.db2.gz SCBSWIRQMJVJSM-HXUWFJFHSA-N 1 2 363.461 4.150 50 30 FIEALO COc1cc(C[N@@H+](C)C[C@@H](C#N)CCC#N)ccc1OCc1ccccc1 ZINC000032735893 522352494 /nfs/dbraw/zinc/35/24/94/522352494.db2.gz SCBSWIRQMJVJSM-HXUWFJFHSA-N 1 2 363.461 4.150 50 30 FIEALO COc1ccc(C[N@@H+]2CCC[C@@H](C#N)C2)cc1OCc1cccc(F)c1 ZINC000097642600 570491670 /nfs/dbraw/zinc/49/16/70/570491670.db2.gz BAOXPXYNJZKQQY-SFHVURJKSA-N 1 2 354.425 4.149 50 30 FIEALO COc1ccc(C[N@H+]2CCC[C@@H](C#N)C2)cc1OCc1cccc(F)c1 ZINC000097642600 570491673 /nfs/dbraw/zinc/49/16/73/570491673.db2.gz BAOXPXYNJZKQQY-SFHVURJKSA-N 1 2 354.425 4.149 50 30 FIEALO C=CCn1c(=S)n(C[N@@H+]2CCC[C@@H]3CCCC[C@@H]32)nc1-c1cccnc1 ZINC000014161696 571120961 /nfs/dbraw/zinc/12/09/61/571120961.db2.gz WGSVHGOUGIJFSK-WMZOPIPTSA-N 1 2 369.538 4.274 50 30 FIEALO C=CCn1c(=S)n(C[N@H+]2CCC[C@@H]3CCCC[C@@H]32)nc1-c1cccnc1 ZINC000014161696 571120963 /nfs/dbraw/zinc/12/09/63/571120963.db2.gz WGSVHGOUGIJFSK-WMZOPIPTSA-N 1 2 369.538 4.274 50 30 FIEALO N#Cc1ccc(C(=O)Nc2ccc3[nH]c(CCc4ccccc4)[nH+]c3c2)cc1 ZINC000015863842 571139286 /nfs/dbraw/zinc/13/92/86/571139286.db2.gz FLWFIVZVWHILQQ-UHFFFAOYSA-N 1 2 366.424 4.472 50 30 FIEALO CCCCCCCSc1nc2sc3c(c2c(N)n1)CC[N@H+](C)C3 ZINC000097954270 571153884 /nfs/dbraw/zinc/15/38/84/571153884.db2.gz FIYCTFXAWRWYBB-UHFFFAOYSA-N 1 2 350.557 4.324 50 30 FIEALO CCCCCCCSc1nc2sc3c(c2c(N)n1)CC[N@@H+](C)C3 ZINC000097954270 571153885 /nfs/dbraw/zinc/15/38/85/571153885.db2.gz FIYCTFXAWRWYBB-UHFFFAOYSA-N 1 2 350.557 4.324 50 30 FIEALO O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C\c1c[nH]c2ccccc12 ZINC000002338297 571318209 /nfs/dbraw/zinc/31/82/09/571318209.db2.gz BYKPYTIOLBIFST-MTJSOVHGSA-N 1 2 374.440 4.476 50 30 FIEALO N#Cc1ccccc1-c1ccc([C@H]2c3[nH]c[nH+]c3CCN2Cc2ccoc2)o1 ZINC000072474984 571319159 /nfs/dbraw/zinc/31/91/59/571319159.db2.gz HHFXVUCVJADSGU-QFIPXVFZSA-N 1 2 370.412 4.282 50 30 FIEALO C[C@@H](C(=O)Nc1ccc(C#N)cc1)[N@H+](C)Cc1cccc(Cl)c1Cl ZINC000003540459 204106015 /nfs/dbraw/zinc/10/60/15/204106015.db2.gz IYIUYBXIZIIPIN-LBPRGKRZSA-N 1 2 362.260 4.324 50 30 FIEALO C[C@@H](C(=O)Nc1ccc(C#N)cc1)[N@@H+](C)Cc1cccc(Cl)c1Cl ZINC000003540459 204106017 /nfs/dbraw/zinc/10/60/17/204106017.db2.gz IYIUYBXIZIIPIN-LBPRGKRZSA-N 1 2 362.260 4.324 50 30 FIEALO N#Cc1c(NC(=O)C[N@@H+]2CCC[C@H]2c2cccs2)sc2c1CCCC2 ZINC000008320737 204326685 /nfs/dbraw/zinc/32/66/85/204326685.db2.gz DQZNAOLIAAGNLE-HNNXBMFYSA-N 1 2 371.531 4.336 50 30 FIEALO N#Cc1c(NC(=O)C[N@H+]2CCC[C@H]2c2cccs2)sc2c1CCCC2 ZINC000008320737 204326690 /nfs/dbraw/zinc/32/66/90/204326690.db2.gz DQZNAOLIAAGNLE-HNNXBMFYSA-N 1 2 371.531 4.336 50 30 FIEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(C(C)(C)C)cc1)O2 ZINC000008990265 204351658 /nfs/dbraw/zinc/35/16/58/204351658.db2.gz HSEGDYOTYNYWKK-UNOMPAQXSA-N 1 2 351.446 4.368 50 30 FIEALO CCOc1ccc(/C=C2/Oc3c(ccc(O)c3C[NH+]3CCCC3)C2=O)cc1 ZINC000037857691 205033622 /nfs/dbraw/zinc/03/36/22/205033622.db2.gz YBCPVRWNIMMFBU-DEDYPNTBSA-N 1 2 365.429 4.003 50 30 FIEALO [NH2+]=C(NOC(=O)N1c2ccccc2Sc2ccccc21)c1ccncc1 ZINC000004306571 132386663 /nfs/dbraw/zinc/38/66/63/132386663.db2.gz VWQCWAIYJQLVFU-UHFFFAOYSA-N 1 2 362.414 4.141 50 30 FIEALO Cc1ccc(NC(NC(=O)c2ccc(C)c(C)c2)=[NH+]Cc2cccnc2)cc1 ZINC000015828083 525969313 /nfs/dbraw/zinc/96/93/13/525969313.db2.gz ZFAZTDCTUAKJAG-UHFFFAOYSA-N 1 2 372.472 4.214 50 30 FIEALO Cc1nc2ccc(C(=O)N[C@@H]3CC[N@@H+](C)[C@@H]3c3ccc(F)c(F)c3)cc2o1 ZINC000329960740 570689985 /nfs/dbraw/zinc/68/99/85/570689985.db2.gz RUDPZZGRJUTVEV-IEBWSBKVSA-N 1 2 371.387 4.164 50 30 FIEALO Cc1nc2ccc(C(=O)N[C@@H]3CC[N@H+](C)[C@@H]3c3ccc(F)c(F)c3)cc2o1 ZINC000329960740 570689989 /nfs/dbraw/zinc/68/99/89/570689989.db2.gz RUDPZZGRJUTVEV-IEBWSBKVSA-N 1 2 371.387 4.164 50 30 FIEALO CN(C)c1ccc(C=[NH+]Nc2ncnc3sc4c(c32)CCCC4)cc1 ZINC000032609441 571058695 /nfs/dbraw/zinc/05/86/95/571058695.db2.gz GUHLDDUULKLZMJ-JJFYIABZSA-N 1 2 351.479 4.082 50 30 FIEALO C[NH+](C)c1ccc(-n2cccc2C=Nc2ccc(N3CCOCC3)cc2)cc1 ZINC000252635026 1124953840 /nfs/dbraw/zinc/95/38/40/1124953840.db2.gz WTKKAWLKEIJKMR-UHFFFAOYSA-N 1 2 374.488 4.131 50 30 FIEALO CSC(=S)N/N=C/c1[nH+]c(-c2ccc(Cl)cc2)n2ccccc12 ZINC000001448699 209392669 /nfs/dbraw/zinc/39/26/69/209392669.db2.gz IWTWBPVLQKKSGR-VCHYOVAHSA-N 1 2 360.895 4.226 50 30 FIEALO O=C1/C(=N/c2ccc(F)c(Cl)c2)c2ccccc2N1C[NH+]1CCCCC1 ZINC000100286921 209211716 /nfs/dbraw/zinc/21/17/16/209211716.db2.gz SHMRTHWVJIGPCV-FCDQGJHFSA-N 1 2 371.843 4.390 50 30 FIEALO Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=[NH+]Nc1ccccn1 ZINC000005128425 207083995 /nfs/dbraw/zinc/08/39/95/207083995.db2.gz ILTMGDLQKKFQME-XQNSMLJCSA-N 1 2 360.465 4.012 50 30 FIEALO C=CCN(Cc1[nH+]ccn1Cc1cccc(F)c1)C(=O)c1ccc(C)cc1 ZINC000006690756 263346439 /nfs/dbraw/zinc/34/64/39/263346439.db2.gz RRFARMKHXARIBW-UHFFFAOYSA-N 1 2 363.436 4.207 50 30 FIEALO CCCN(CCC)c1ccc(/C=[NH+]/OC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002826195 521650308 /nfs/dbraw/zinc/65/03/08/521650308.db2.gz NJZDFDCUCZOABE-RCCKNPSSSA-N 1 2 369.421 4.412 50 30 FIEALO [NH2+]=C(NOC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1Cl ZINC000004898374 526808539 /nfs/dbraw/zinc/80/85/39/526808539.db2.gz BDYVBYLAZWWZTD-UHFFFAOYSA-N 1 2 364.832 4.413 50 30 FIEALO CN(C)[C@@H](C(=O)NCC1(c2ccc(F)cc2)CCCCC1)c1c[nH+]cn1C ZINC000328592865 571323618 /nfs/dbraw/zinc/32/36/18/571323618.db2.gz PIAQHBUJURKWGV-LJQANCHMSA-N 1 2 372.488 4.021 50 30 FIEALO Cc1cc(O)c(C[N@H+]2CCCC[C@@H]2C)c2c1C(=O)/C(=C/c1ccncc1)O2 ZINC000020573684 571331206 /nfs/dbraw/zinc/33/12/06/571331206.db2.gz WABAKMRZAIJNGU-CCRNYGKSSA-N 1 2 364.445 4.086 50 30 FIEALO Cc1cc(O)c(C[N@@H+]2CCCC[C@@H]2C)c2c1C(=O)/C(=C/c1ccncc1)O2 ZINC000020573684 571331207 /nfs/dbraw/zinc/33/12/07/571331207.db2.gz WABAKMRZAIJNGU-CCRNYGKSSA-N 1 2 364.445 4.086 50 30 FIEALO CCCCn1c(SCc2ccccc2C#N)nnc1[C@@H](CC)[NH+](C)C ZINC000007006418 207184857 /nfs/dbraw/zinc/18/48/57/207184857.db2.gz DRVHLRJYXFKTGK-QGZVFWFLSA-N 1 2 357.527 4.255 50 30 FIEALO [NH2+]=C(NOC(=O)c1ccc2ncsc2c1)c1ccc(Cl)cc1Cl ZINC000004362355 526810854 /nfs/dbraw/zinc/81/08/54/526810854.db2.gz WOLCAJVNDVWFDZ-UHFFFAOYSA-N 1 2 366.229 4.080 50 30 FIEALO Cn1ncc2c1nc[nH+]c2SCc1ccc(-c2ccccc2C#N)cc1 ZINC000014199719 570519076 /nfs/dbraw/zinc/51/90/76/570519076.db2.gz DWTQRFSOLBBLRS-UHFFFAOYSA-N 1 2 357.442 4.194 50 30 FIEALO C=CC[N@H+](Cc1nc(-c2ccccc2)no1)Cc1ccc(O)c(Cl)c1 ZINC000055154378 571058135 /nfs/dbraw/zinc/05/81/35/571058135.db2.gz KDZASOHXQMEXLF-UHFFFAOYSA-N 1 2 355.825 4.284 50 30 FIEALO C=CC[N@@H+](Cc1nc(-c2ccccc2)no1)Cc1ccc(O)c(Cl)c1 ZINC000055154378 571058137 /nfs/dbraw/zinc/05/81/37/571058137.db2.gz KDZASOHXQMEXLF-UHFFFAOYSA-N 1 2 355.825 4.284 50 30 FIEALO C=CCn1c2ccccc2n(C[C@@H](O)c2ccc(Cl)c(Cl)c2)c1=[NH2+] ZINC000019707531 571140791 /nfs/dbraw/zinc/14/07/91/571140791.db2.gz IOTCSGQSXGEYTR-QGZVFWFLSA-N 1 2 362.260 4.149 50 30 FIEALO CN(C)c1ccc(/C=[NH+]/NC(=S)Nc2ccc(Cl)cc2Cl)cc1 ZINC000002320722 571318088 /nfs/dbraw/zinc/31/80/88/571318088.db2.gz RFWVYIUZBTVHAJ-VXLYETTFSA-N 1 2 367.305 4.380 50 30 FIEALO N#Cc1ccccc1-c1ccc([C@@H]2c3[nH]c[nH+]c3CCN2Cc2ccoc2)o1 ZINC000072474983 571319161 /nfs/dbraw/zinc/31/91/61/571319161.db2.gz HHFXVUCVJADSGU-JOCHJYFZSA-N 1 2 370.412 4.282 50 30 FIEALO C[C@H](c1ccc(Cl)cc1Cl)[N@H+](C)CC(=O)NC1(C#N)CCCCC1 ZINC000048343299 209330277 /nfs/dbraw/zinc/33/02/77/209330277.db2.gz ZICZGHGGIYCPPA-CYBMUJFWSA-N 1 2 368.308 4.329 50 30 FIEALO C[C@H](c1ccc(Cl)cc1Cl)[N@@H+](C)CC(=O)NC1(C#N)CCCCC1 ZINC000048343299 209330281 /nfs/dbraw/zinc/33/02/81/209330281.db2.gz ZICZGHGGIYCPPA-CYBMUJFWSA-N 1 2 368.308 4.329 50 30 FIEALO CSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccs1 ZINC000004331390 207013638 /nfs/dbraw/zinc/01/36/38/207013638.db2.gz GSEQRLIGAGQEPY-ZDUSSCGKSA-N 1 2 372.519 4.043 50 30 FIEALO Cc1ccc(C[N@@H+](C)[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)o1 ZINC000008879962 207250984 /nfs/dbraw/zinc/25/09/84/207250984.db2.gz XFAKKWODEUMIIS-AWEZNQCLSA-N 1 2 371.506 4.249 50 30 FIEALO Cc1ccc(C[N@H+](C)[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)o1 ZINC000008879962 207250986 /nfs/dbraw/zinc/25/09/86/207250986.db2.gz XFAKKWODEUMIIS-AWEZNQCLSA-N 1 2 371.506 4.249 50 30 FIEALO N#Cc1ccc(C(=O)Nc2ccc(CCc3[nH]c4ccccc4[nH+]3)cc2)cc1 ZINC000032960610 208062103 /nfs/dbraw/zinc/06/21/03/208062103.db2.gz ZNMBJICKXDMYLS-UHFFFAOYSA-N 1 2 366.424 4.472 50 30 FIEALO CCCOc1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000019879482 520319880 /nfs/dbraw/zinc/31/98/80/520319880.db2.gz FABJQOUJVPTSCX-XQNSMLJCSA-N 1 2 371.912 4.281 50 30 FIEALO C[NH+](C)c1ccc(-n2cccc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 ZINC000000977322 522128587 /nfs/dbraw/zinc/12/85/87/522128587.db2.gz WTKKAWLKEIJKMR-HKOYGPOVSA-N 1 2 374.488 4.131 50 30 FIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCC3)C2=O)cc1 ZINC000022625641 570454467 /nfs/dbraw/zinc/45/44/67/570454467.db2.gz NDDWOLQPFCUPEY-MOSHPQCFSA-N 1 2 365.429 4.003 50 30 biogenic FIEALO CC1CC[NH+](CN2c3ccccc3/C(=N/c3cccc(Cl)c3)C2=O)CC1 ZINC000034854380 570560884 /nfs/dbraw/zinc/56/08/84/570560884.db2.gz FRAWPHVBYAUTLD-ATJXCDBQSA-N 1 2 367.880 4.497 50 30 FIEALO C[C@@H]1C[C@H](C)C[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccco2)O3)C1 ZINC000004472843 570794973 /nfs/dbraw/zinc/79/49/73/570794973.db2.gz APJIGOSLGVEYBG-NEHIUCFPSA-N 1 2 353.418 4.079 50 30 biogenic FIEALO C[C@@H]1C[C@H](C)C[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccco2)O3)C1 ZINC000004472843 570794976 /nfs/dbraw/zinc/79/49/76/570794976.db2.gz APJIGOSLGVEYBG-NEHIUCFPSA-N 1 2 353.418 4.079 50 30 biogenic FIEALO C=CCOc1ccc(C2N3CC4(CCC)C[NH+]2CC(CCC)(C3)C4=O)cc1 ZINC000019320559 571140656 /nfs/dbraw/zinc/14/06/56/571140656.db2.gz MHPSRBCSYUVTLI-UHFFFAOYSA-N 1 2 368.521 4.037 50 30 biogenic FIEALO C[N@H+](CC(=O)Nc1cccc(F)c1)Cc1cc(Cl)cc2c1OCOC2 ZINC000082097202 571164889 /nfs/dbraw/zinc/16/48/89/571164889.db2.gz LWZJPBBBROLFTE-UHFFFAOYSA-N 1 2 364.804 4.066 50 30 FIEALO C[N@@H+](CC(=O)Nc1cccc(F)c1)Cc1cc(Cl)cc2c1OCOC2 ZINC000082097202 571164891 /nfs/dbraw/zinc/16/48/91/571164891.db2.gz LWZJPBBBROLFTE-UHFFFAOYSA-N 1 2 364.804 4.066 50 30 FIEALO C[C@@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cccs2)O3)C1 ZINC000020504033 571330161 /nfs/dbraw/zinc/33/01/61/571330161.db2.gz QSIQANCMADLMDY-CCOVPTLTSA-N 1 2 355.459 4.302 50 30 biogenic FIEALO C[C@@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cccs2)O3)C1 ZINC000020504033 571330162 /nfs/dbraw/zinc/33/01/62/571330162.db2.gz QSIQANCMADLMDY-CCOVPTLTSA-N 1 2 355.459 4.302 50 30 biogenic FIEALO COc1ccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)c(OC)c1OC ZINC000004561125 207028614 /nfs/dbraw/zinc/02/86/14/207028614.db2.gz SPWNQHZOZZNWJV-SSDVNMTOSA-N 1 2 371.824 4.360 50 30 FIEALO COc1ccc2[nH]cc(CC/[NH+]=C3/CCc4cc(OC)c(OC)cc43)c2c1 ZINC000004632141 207033773 /nfs/dbraw/zinc/03/37/73/207033773.db2.gz ZWTXTIKDWWTGBF-NMWGTECJSA-N 1 2 364.445 4.172 50 30 FIEALO N#Cc1ccc(C[N@H+]2CCC[C@H]2C(=O)Nc2cc(Cl)ccc2Cl)cc1 ZINC000032825502 208046838 /nfs/dbraw/zinc/04/68/38/208046838.db2.gz BZAXMFUPXRPXBT-SFHVURJKSA-N 1 2 374.271 4.468 50 30 FIEALO N#Cc1ccc(C[N@@H+]2CCC[C@H]2C(=O)Nc2cc(Cl)ccc2Cl)cc1 ZINC000032825502 208046840 /nfs/dbraw/zinc/04/68/40/208046840.db2.gz BZAXMFUPXRPXBT-SFHVURJKSA-N 1 2 374.271 4.468 50 30 FIEALO CCCCCCCCCC(=O)O[C@@H](c1ccccc1)[C@@H]([NH3+])C(=O)OCC ZINC000070665038 208178770 /nfs/dbraw/zinc/17/87/70/208178770.db2.gz ZCXIBBJMNPJGQG-UXHICEINSA-N 1 2 363.498 4.302 50 30 biogenic FIEALO C[C@@H]1c2cc3c(cc2CC[N@H+]1CC(=O)Nc1ccccc1)OCCCO3 ZINC000082059205 208294041 /nfs/dbraw/zinc/29/40/41/208294041.db2.gz NZKAQZURXRPUQX-OAHLLOKOSA-N 1 2 352.434 4.055 50 30 biogenic FIEALO C[C@@H]1c2cc3c(cc2CC[N@@H+]1CC(=O)Nc1ccccc1)OCCCO3 ZINC000082059205 208294047 /nfs/dbraw/zinc/29/40/47/208294047.db2.gz NZKAQZURXRPUQX-OAHLLOKOSA-N 1 2 352.434 4.055 50 30 biogenic FIEALO C=CCN(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C(=O)CC ZINC000006723388 263346545 /nfs/dbraw/zinc/34/65/45/263346545.db2.gz VRAJFAVLLIMFRI-UHFFFAOYSA-N 1 2 352.265 4.163 50 30 FIEALO COc1cccc(C=CC(=O)c2ccc(NC3=[NH+]CCCS3)cc2)c1 ZINC000006235323 525762232 /nfs/dbraw/zinc/76/22/32/525762232.db2.gz JYFJRCDEQVLCJI-IZZDOVSWSA-N 1 2 352.459 4.305 50 30 FIEALO O=C1/C(=N\c2cccc(Cl)c2)c2ccccc2N1C[NH+]1CCCCC1 ZINC000039191689 571204599 /nfs/dbraw/zinc/20/45/99/571204599.db2.gz CWEVZYMLUVMXQV-QOCHGBHMSA-N 1 2 353.853 4.251 50 30 FIEALO O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C\c1cccc(F)c1 ZINC000002213392 571288475 /nfs/dbraw/zinc/28/84/75/571288475.db2.gz HALKDVHNXKKKGP-UNOMPAQXSA-N 1 2 353.393 4.133 50 30 biogenic FIEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\c1c(F)cccc1Cl ZINC000002432292 571322273 /nfs/dbraw/zinc/32/22/73/571322273.db2.gz GNCSVWTXVPUYGA-ZDLGFXPLSA-N 1 2 373.811 4.397 50 30 FIEALO CCOc1ccccc1/C=C1\Oc2c(ccc(O)c2C[NH+]2CCCC2)C1=O ZINC000020624486 571331539 /nfs/dbraw/zinc/33/15/39/571331539.db2.gz MDBRMWNNSHKTDY-MOSHPQCFSA-N 1 2 365.429 4.003 50 30 FIEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2 ZINC000020646540 571331570 /nfs/dbraw/zinc/33/15/70/571331570.db2.gz CSOVDQJMPXMQHJ-APSNUPSMSA-N 1 2 364.228 4.377 50 30 FIEALO Cn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCC3)C2=O)c2ccccc21 ZINC000028182424 571338294 /nfs/dbraw/zinc/33/82/94/571338294.db2.gz IAQUVVVSBLVTIS-MTJSOVHGSA-N 1 2 374.440 4.096 50 30 FIEALO C[C@H]1c2c(c(O)ccc2F)C(=O)/C1=C/c1ccc(-n2cc[nH+]c2)c(F)c1 ZINC000101276673 1118634715 /nfs/dbraw/zinc/63/47/15/1118634715.db2.gz XFXXHYAYKNFQRA-KAQJVSAMSA-N 1 2 352.340 4.240 50 30 FIEALO C[C@@H](c1ccc(Cl)cc1Cl)[N@H+](C)CC(=O)NC1(C#N)CCCCC1 ZINC000048343298 209330197 /nfs/dbraw/zinc/33/01/97/209330197.db2.gz ZICZGHGGIYCPPA-ZDUSSCGKSA-N 1 2 368.308 4.329 50 30 FIEALO C[C@@H](c1ccc(Cl)cc1Cl)[N@@H+](C)CC(=O)NC1(C#N)CCCCC1 ZINC000048343298 209330199 /nfs/dbraw/zinc/33/01/99/209330199.db2.gz ZICZGHGGIYCPPA-ZDUSSCGKSA-N 1 2 368.308 4.329 50 30 FIEALO CN(NC1=CC(=O)C[C@H](c2ccccc2)C1)c1ccc(C(F)(F)F)c[nH+]1 ZINC000100946620 209219994 /nfs/dbraw/zinc/21/99/94/209219994.db2.gz CPRSANMVLSEPGD-CQSZACIVSA-N 1 2 361.367 4.072 50 30 FIEALO CN([NH2+]C1=CC(=O)C[C@H](c2ccccc2)C1)c1ccc(C(F)(F)F)cn1 ZINC000100946620 209219996 /nfs/dbraw/zinc/21/99/96/209219996.db2.gz CPRSANMVLSEPGD-CQSZACIVSA-N 1 2 361.367 4.072 50 30 FIEALO N#Cc1c(NC(=O)C[N@@H+]2CCC[C@@H]2c2cccs2)sc2c1CCCC2 ZINC000008320738 207228328 /nfs/dbraw/zinc/22/83/28/207228328.db2.gz DQZNAOLIAAGNLE-OAHLLOKOSA-N 1 2 371.531 4.336 50 30 FIEALO N#Cc1c(NC(=O)C[N@H+]2CCC[C@@H]2c2cccs2)sc2c1CCCC2 ZINC000008320738 207228331 /nfs/dbraw/zinc/22/83/31/207228331.db2.gz DQZNAOLIAAGNLE-OAHLLOKOSA-N 1 2 371.531 4.336 50 30 FIEALO CC[N@@H+](Cc1ccc(C#N)cc1F)Cn1c2ccccc2n(C)c1=S ZINC000032935410 208060202 /nfs/dbraw/zinc/06/02/02/208060202.db2.gz YUOXEMFSGZXRFL-UHFFFAOYSA-N 1 2 354.454 4.200 50 30 FIEALO CC[N@H+](Cc1ccc(C#N)cc1F)Cn1c2ccccc2n(C)c1=S ZINC000032935410 208060207 /nfs/dbraw/zinc/06/02/07/208060207.db2.gz YUOXEMFSGZXRFL-UHFFFAOYSA-N 1 2 354.454 4.200 50 30 FIEALO C=CCn1cc(C[NH2+]Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)c(C)n1 ZINC000055060439 519280374 /nfs/dbraw/zinc/28/03/74/519280374.db2.gz QRKDOWAAXWBGFR-UHFFFAOYSA-N 1 2 365.481 4.015 50 30 FIEALO COc1ccccc1/C=C/C[N@@H+]1CCc2n[nH]c(-c3cccc(C#N)c3)c2C1 ZINC000020539410 524320984 /nfs/dbraw/zinc/32/09/84/524320984.db2.gz GWUKKSUNYUYSFX-WEVVVXLNSA-N 1 2 370.456 4.028 50 30 FIEALO COc1ccccc1/C=C/C[N@H+]1CCc2n[nH]c(-c3cccc(C#N)c3)c2C1 ZINC000020539410 524320989 /nfs/dbraw/zinc/32/09/89/524320989.db2.gz GWUKKSUNYUYSFX-WEVVVXLNSA-N 1 2 370.456 4.028 50 30 FIEALO CCCN(CC)c1ccc(/C=[NH+]\NC(=S)Nc2cccc(F)c2)cc1 ZINC000033096958 568451150 /nfs/dbraw/zinc/45/11/50/568451150.db2.gz IWSLOIKPFNHMEE-STZFKDTASA-N 1 2 358.486 4.383 50 30 FIEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCCC3)C2=O)o1 ZINC000013540171 571107732 /nfs/dbraw/zinc/10/77/32/571107732.db2.gz QEYQEQLAEQOQGC-UNOMPAQXSA-N 1 2 353.418 4.286 50 30 FIEALO CN(C)c1ccc(/C=[NH+]/C2=NN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000001877961 571198713 /nfs/dbraw/zinc/19/87/13/571198713.db2.gz HOCGOCFHALUXPA-YDZHTSKRSA-N 1 2 360.383 4.414 50 30 FIEALO CCCCCCCCn1nnn(CCSc2ccc(Cl)cc2)c1=[NH2+] ZINC000102189359 571293083 /nfs/dbraw/zinc/29/30/83/571293083.db2.gz BRVKQSHHZSWFLU-UHFFFAOYSA-N 1 2 367.950 4.365 50 30 FIEALO C=CCN(Cc1[nH+]ccn1Cc1ccccc1Cl)C(=O)NC(C)(C)C ZINC000006689455 263346393 /nfs/dbraw/zinc/34/63/93/263346393.db2.gz BQFSJOOHNIDXNF-UHFFFAOYSA-N 1 2 360.889 4.081 50 30 FIEALO CSc1ccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000019773069 263376103 /nfs/dbraw/zinc/37/61/03/263376103.db2.gz YXGRRKZZDIPOLM-KGENOOAVSA-N 1 2 359.926 4.214 50 30 FIEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1OC)O2 ZINC000020519173 520417888 /nfs/dbraw/zinc/41/78/88/520417888.db2.gz IKEXAPABFJLYGD-MOSHPQCFSA-N 1 2 367.445 4.249 50 30 FIEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1OC)O2 ZINC000020519173 520417899 /nfs/dbraw/zinc/41/78/99/520417899.db2.gz IKEXAPABFJLYGD-MOSHPQCFSA-N 1 2 367.445 4.249 50 30 FIEALO COc1ccc(C=CC(=O)c2ccc(NC3=[NH+]CCCS3)cc2)cc1 ZINC000006366526 523402319 /nfs/dbraw/zinc/40/23/19/523402319.db2.gz JVGKVQYXBOODGQ-LFYBBSHMSA-N 1 2 352.459 4.496 50 30 FIEALO Cc1cc(C)n(Cc2cccc(C(N)=[NH+]OCc3ccc(Cl)cc3)c2)n1 ZINC000063510251 524539817 /nfs/dbraw/zinc/53/98/17/524539817.db2.gz CDZIXWKEZKWELX-UHFFFAOYSA-N 1 2 368.868 4.039 50 30 FIEALO Fc1cccc(Cl)c1/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000022078529 570939366 /nfs/dbraw/zinc/93/93/66/570939366.db2.gz CWFNGNVLNADUPX-WSDLNYQXSA-N 1 2 366.267 4.284 50 30 FIEALO C=CCOc1c(Cl)cc(C[NH2+][C@H](C)c2ncnn2CC)cc1Cl ZINC000055282969 571058551 /nfs/dbraw/zinc/05/85/51/571058551.db2.gz HXWRFZVHNFCJIX-LLVKDONJSA-N 1 2 355.269 4.020 50 30 FIEALO N#Cc1ccc(C[N@H+]2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000026456399 571163203 /nfs/dbraw/zinc/16/32/03/571163203.db2.gz NIWAXLMJOXYTAE-GOSISDBHSA-N 1 2 374.271 4.468 50 30 FIEALO N#Cc1ccc(C[N@@H+]2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000026456399 571163206 /nfs/dbraw/zinc/16/32/06/571163206.db2.gz NIWAXLMJOXYTAE-GOSISDBHSA-N 1 2 374.271 4.468 50 30 FIEALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccccc1F ZINC000082098446 571165255 /nfs/dbraw/zinc/16/52/55/571165255.db2.gz FDXLGBHZKLAXOF-GOSISDBHSA-N 1 2 370.424 4.412 50 30 FIEALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccccc1F ZINC000082098446 571165259 /nfs/dbraw/zinc/16/52/59/571165259.db2.gz FDXLGBHZKLAXOF-GOSISDBHSA-N 1 2 370.424 4.412 50 30 FIEALO Cc1cc(O)c(C[NH+]2CCCCCC2)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000020588879 571331320 /nfs/dbraw/zinc/33/13/20/571331320.db2.gz LZRDLLJGBFYVTG-UNOMPAQXSA-N 1 2 364.445 4.088 50 30 FIEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1c[nH]c3ccccc13)O2 ZINC000020648838 571331619 /nfs/dbraw/zinc/33/16/19/571331619.db2.gz RAYSKXVOBNJPLJ-JAIQZWGSSA-N 1 2 362.429 4.332 50 30 FIEALO Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(C[NH+]2CCOCC2)cc1 ZINC000096586278 209155880 /nfs/dbraw/zinc/15/58/80/209155880.db2.gz MWIVILUICSFWDU-SRZZPIQSSA-N 1 2 365.260 4.282 50 30 FIEALO N#Cc1cccnc1N1CCC(c2[nH]cc(-c3ccc(F)c(F)c3)[nH+]2)CC1 ZINC000058956154 136131922 /nfs/dbraw/zinc/13/19/22/136131922.db2.gz JSHBGJRWMSJMIF-UHFFFAOYSA-N 1 2 365.387 4.006 50 30 FIEALO Fc1cccc(Cl)c1C=NN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000252320601 526389708 /nfs/dbraw/zinc/38/97/08/526389708.db2.gz CWFNGNVLNADUPX-UHFFFAOYSA-N 1 2 366.267 4.284 50 30 FIEALO CC[N@H+](CC(=O)Nc1sc(C)c(C)c1C#N)Cc1ccc(Cl)s1 ZINC000072318950 571110490 /nfs/dbraw/zinc/11/04/90/571110490.db2.gz RGCHZJFDECERGA-UHFFFAOYSA-N 1 2 367.927 4.412 50 30 FIEALO CC[N@@H+](CC(=O)Nc1sc(C)c(C)c1C#N)Cc1ccc(Cl)s1 ZINC000072318950 571110491 /nfs/dbraw/zinc/11/04/91/571110491.db2.gz RGCHZJFDECERGA-UHFFFAOYSA-N 1 2 367.927 4.412 50 30 FIEALO C[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1cccs1)O2 ZINC000020503986 571330190 /nfs/dbraw/zinc/33/01/90/571330190.db2.gz VAGQRUHSUPTKRQ-FHNWIRHTSA-N 1 2 355.459 4.444 50 30 biogenic FIEALO C[C@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1cccs1)O2 ZINC000020503986 571330191 /nfs/dbraw/zinc/33/01/91/571330191.db2.gz VAGQRUHSUPTKRQ-FHNWIRHTSA-N 1 2 355.459 4.444 50 30 biogenic FIEALO C[C@@H]1C[C@@H](C)C[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccco2)O3)C1 ZINC000020517678 571330504 /nfs/dbraw/zinc/33/05/04/571330504.db2.gz APJIGOSLGVEYBG-KLAYFECZSA-N 1 2 353.418 4.079 50 30 biogenic FIEALO Cc1nc2ccc(C(=O)Nc3nc(C[NH+]4CCC(C)CC4)cs3)cc2o1 ZINC000329919500 1091126041 /nfs/dbraw/zinc/12/60/41/1091126041.db2.gz DISSZQSWXBWLJN-UHFFFAOYSA-N 1 2 370.478 4.461 50 30 FIEALO Cc1ccc2c(c1)CC[C@@H](C(=O)NCc1cc[nH+]c(N3CCCCC3)c1)O2 ZINC000330035387 1091143252 /nfs/dbraw/zinc/14/32/52/1091143252.db2.gz XIEMHHAKONQZJF-FQEVSTJZSA-N 1 2 365.477 4.231 50 30 FIEALO COc1cc(C=NNc2cc[nH+]c3cc(Cl)ccc23)cc(OC)c1O ZINC000005611508 207108774 /nfs/dbraw/zinc/10/87/74/207108774.db2.gz AXJREWBPBYUQNT-UFFVCSGVSA-N 1 2 357.797 4.057 50 30 FIEALO O=C1Nc2ccc([N+](=O)[O-])cc2C1=NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000006831399 207169513 /nfs/dbraw/zinc/16/95/13/207169513.db2.gz DZXHNGNQNQPDBT-UHFFFAOYSA-N 1 2 367.752 4.214 50 30 FIEALO CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=[NH+]C21CCCC1 ZINC000009330991 207266646 /nfs/dbraw/zinc/26/66/46/207266646.db2.gz HSVUZCYBPFVTKE-UHFFFAOYSA-N 1 2 364.449 4.155 50 30 FIEALO C=CCN(Cc1[nH+]ccn1Cc1cccc(C)c1)C(=O)c1ccccc1F ZINC000006689348 263346399 /nfs/dbraw/zinc/34/63/99/263346399.db2.gz MOLIQGGKZAAACR-UHFFFAOYSA-N 1 2 363.436 4.207 50 30 FIEALO CN(C(=O)C[N@H+](C)Cc1ccc(Cl)cc1Cl)C1(C#N)CCCCC1 ZINC000008533863 522421194 /nfs/dbraw/zinc/42/11/94/522421194.db2.gz CKFFSKVGSQJOOJ-UHFFFAOYSA-N 1 2 368.308 4.110 50 30 FIEALO CN(C(=O)C[N@@H+](C)Cc1ccc(Cl)cc1Cl)C1(C#N)CCCCC1 ZINC000008533863 522421207 /nfs/dbraw/zinc/42/12/07/522421207.db2.gz CKFFSKVGSQJOOJ-UHFFFAOYSA-N 1 2 368.308 4.110 50 30 FIEALO Cc1ccc(C)c(CO[NH+]=C(N)c2cccc(OCc3cccnc3)c2)c1 ZINC000058114702 524106444 /nfs/dbraw/zinc/10/64/44/524106444.db2.gz BNPAAMKKDGODLI-UHFFFAOYSA-N 1 2 361.445 4.115 50 30 FIEALO C=C(C)COc1c(C[NH2+]Cc2nc3cc(OC)ccc3o2)cccc1OC ZINC000065376044 571073825 /nfs/dbraw/zinc/07/38/25/571073825.db2.gz OYGOYPMDQVGWCX-UHFFFAOYSA-N 1 2 368.433 4.090 50 30 FIEALO C=CCn1c(=S)n(C[N@@H+]2CCC[C@H]3CCCC[C@@H]32)nc1-c1cccnc1 ZINC000014161698 571120918 /nfs/dbraw/zinc/12/09/18/571120918.db2.gz WGSVHGOUGIJFSK-AEFFLSMTSA-N 1 2 369.538 4.274 50 30 FIEALO C=CCn1c(=S)n(C[N@H+]2CCC[C@H]3CCCC[C@@H]32)nc1-c1cccnc1 ZINC000014161698 571120920 /nfs/dbraw/zinc/12/09/20/571120920.db2.gz WGSVHGOUGIJFSK-AEFFLSMTSA-N 1 2 369.538 4.274 50 30 FIEALO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)Cc1ccc(Cl)cc1Cl ZINC000007266608 571263581 /nfs/dbraw/zinc/26/35/81/571263581.db2.gz BNWPZXFKADLKAJ-GFCCVEGCSA-N 1 2 362.260 4.324 50 30 FIEALO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)Cc1ccc(Cl)cc1Cl ZINC000007266608 571263582 /nfs/dbraw/zinc/26/35/82/571263582.db2.gz BNWPZXFKADLKAJ-GFCCVEGCSA-N 1 2 362.260 4.324 50 30 FIEALO N#CCSc1nc2ccc(Br)cc2c2[nH+]c3ccccc3n21 ZINC000002973948 571293474 /nfs/dbraw/zinc/29/34/74/571293474.db2.gz IFCSNPVWGXOQMX-UHFFFAOYSA-N 1 2 369.247 4.414 50 30 FIEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCC(C)CC3)C2=O)o1 ZINC000002442934 571322365 /nfs/dbraw/zinc/32/23/65/571322365.db2.gz MSMOINWHXLIQEN-ODLFYWEKSA-N 1 2 353.418 4.142 50 30 biogenic FIEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+](C)C)C2=O)c2ccccc21 ZINC000028182784 210242126 /nfs/dbraw/zinc/24/21/26/210242126.db2.gz NEHVMHHNIOSNQY-JAIQZWGSSA-N 1 2 362.429 4.045 50 30 FIEALO C[C@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cccs2)O3)C1 ZINC000020504034 210237474 /nfs/dbraw/zinc/23/74/74/210237474.db2.gz QSIQANCMADLMDY-VQIMKDEXSA-N 1 2 355.459 4.302 50 30 biogenic FIEALO C[C@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cccs2)O3)C1 ZINC000020504034 210237479 /nfs/dbraw/zinc/23/74/79/210237479.db2.gz QSIQANCMADLMDY-VQIMKDEXSA-N 1 2 355.459 4.302 50 30 biogenic FIEALO COc1ccccc1/C=C1\Oc2c(ccc(O)c2C[NH+]2CCCCC2)C1=O ZINC000022625622 210236318 /nfs/dbraw/zinc/23/63/18/210236318.db2.gz QCKMCZKYWKTMLS-MOSHPQCFSA-N 1 2 365.429 4.003 50 30 biogenic FIEALO C=CCn1c2ccccc2n(C[C@H](O)c2ccc(Cl)c(Cl)c2)c1=[NH2+] ZINC000019707529 210157209 /nfs/dbraw/zinc/15/72/09/210157209.db2.gz IOTCSGQSXGEYTR-KRWDZBQOSA-N 1 2 362.260 4.149 50 30 FIEALO Cn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+]3CCCC3)C2=O)c2ccccc21 ZINC000020647625 211290789 /nfs/dbraw/zinc/29/07/89/211290789.db2.gz IAQUVVVSBLVTIS-CIAFOILYSA-N 1 2 374.440 4.096 50 30 FIEALO Cc1cccc(C(=O)N/C(NCc2ccncc2)=[NH+]/c2ccc(C)c(C)c2)c1 ZINC000015729810 211139280 /nfs/dbraw/zinc/13/92/80/211139280.db2.gz RUGNZRJENJPLEJ-UHFFFAOYSA-N 1 2 372.472 4.214 50 30 FIEALO N#Cc1ccccc1NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000012975570 211014100 /nfs/dbraw/zinc/01/41/00/211014100.db2.gz UXSULWAEASYFAS-QFIPXVFZSA-N 1 2 373.481 4.206 50 30 FIEALO N#Cc1ccccc1NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000012975570 211014102 /nfs/dbraw/zinc/01/41/02/211014102.db2.gz UXSULWAEASYFAS-QFIPXVFZSA-N 1 2 373.481 4.206 50 30 FIEALO CN(C)[C@H](C(=O)NCC1(c2ccc(F)cc2)CCCCC1)c1c[nH+]cn1C ZINC000328592864 571323661 /nfs/dbraw/zinc/32/36/61/571323661.db2.gz PIAQHBUJURKWGV-IBGZPJMESA-N 1 2 372.488 4.021 50 30 FIEALO CC1CC[NH+](CC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)CC1 ZINC000002874737 571341459 /nfs/dbraw/zinc/34/14/59/571341459.db2.gz XEUMHDUORJOPSO-HNNXBMFYSA-N 1 2 373.566 4.441 50 30 FIEALO CC(C)Cc1nc(C#N)c(NC[C@H](c2ccc(F)cc2F)[NH+]2CCCC2)o1 ZINC000227155813 571342757 /nfs/dbraw/zinc/34/27/57/571342757.db2.gz VHMJHTYIGNEZPE-GOSISDBHSA-N 1 2 374.435 4.272 50 30 FIEALO CC(C)Cc1nc(C#N)c(NC[C@@H](c2ccc(F)cc2F)[NH+]2CCCC2)o1 ZINC000227155808 571342764 /nfs/dbraw/zinc/34/27/64/571342764.db2.gz VHMJHTYIGNEZPE-SFHVURJKSA-N 1 2 374.435 4.272 50 30 FIEALO CC(C)c1nc(C#N)c(NC[C@@H](c2ccc(F)cc2F)[NH+]2CCCC2)o1 ZINC000227155888 571342783 /nfs/dbraw/zinc/34/27/83/571342783.db2.gz GQQKYNIHXQCTMD-KRWDZBQOSA-N 1 2 360.408 4.197 50 30 FIEALO Cc1sc2ncnc(N=NC(C)c3ccc(-n4cc[nH+]c4)cc3)c2c1C ZINC000263627668 1102849736 /nfs/dbraw/zinc/84/97/36/1102849736.db2.gz HHVAXDGTNHUPTR-UHFFFAOYSA-N 1 2 362.462 4.330 50 30 FIEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\c1cccc(Cl)c1 ZINC000002214745 210227603 /nfs/dbraw/zinc/22/76/03/210227603.db2.gz JZGNNSIRCJPPAF-WQRHYEAKSA-N 1 2 355.821 4.258 50 30 FIEALO C=CCc1cc(C[N@@H+]2CCC[C@H]2c2nc(C)no2)cc(OC)c1OC(C)C ZINC000055168084 210069236 /nfs/dbraw/zinc/06/92/36/210069236.db2.gz JBKFZHRRWPTXOO-SFHVURJKSA-N 1 2 371.481 4.239 50 30 FIEALO C=CCc1cc(C[N@H+]2CCC[C@H]2c2nc(C)no2)cc(OC)c1OC(C)C ZINC000055168084 210069243 /nfs/dbraw/zinc/06/92/43/210069243.db2.gz JBKFZHRRWPTXOO-SFHVURJKSA-N 1 2 371.481 4.239 50 30 FIEALO CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCn1cc[nH+]c1 ZINC000004149326 571050304 /nfs/dbraw/zinc/05/03/04/571050304.db2.gz CUZFBBKKFUMHBL-UHFFFAOYSA-N 1 2 372.476 4.319 50 30 FIEALO COc1c(C)c[nH+]c(CN(C)C(=O)N[C@H]2CCCc3ccc(F)cc32)c1C ZINC000330025551 1091137413 /nfs/dbraw/zinc/13/74/13/1091137413.db2.gz KSAVTEMBFLWCHW-SFHVURJKSA-N 1 2 371.456 4.270 50 30 FIEALO CCOc1ccccc1/C=C1\Oc2c(ccc(O)c2C[NH+](CC)CC)C1=O ZINC000013653798 210234331 /nfs/dbraw/zinc/23/43/31/210234331.db2.gz VWUYZAWZBWFQJN-MOSHPQCFSA-N 1 2 367.445 4.249 50 30 FIEALO C=CCN(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)C(=O)C(C)C ZINC000006690145 210108723 /nfs/dbraw/zinc/10/87/23/210108723.db2.gz LSUJQMPYUKJOAT-UHFFFAOYSA-N 1 2 366.292 4.409 50 30 FIEALO C=CC[NH+](CC=C)Cc1nc(-c2ccc(OCc3ccccc3)cc2)no1 ZINC000057427881 210070958 /nfs/dbraw/zinc/07/09/58/210070958.db2.gz MHOQYVBLZMHXHD-UHFFFAOYSA-N 1 2 361.445 4.490 50 30 FIEALO N#Cc1cccnc1N1CC[NH+]([C@H]2CCc3c2cc(Cl)cc3Cl)CC1 ZINC000089773279 132200309 /nfs/dbraw/zinc/20/03/09/132200309.db2.gz JLCHMEJSIJJFFT-SFHVURJKSA-N 1 2 373.287 4.070 50 30 FIEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(OC)c1)O2 ZINC000020517439 520416563 /nfs/dbraw/zinc/41/65/63/520416563.db2.gz BYOVCIYOAXQTQP-MOSHPQCFSA-N 1 2 367.445 4.249 50 30 FIEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(OC)c1)O2 ZINC000020517439 520416573 /nfs/dbraw/zinc/41/65/73/520416573.db2.gz BYOVCIYOAXQTQP-MOSHPQCFSA-N 1 2 367.445 4.249 50 30 FIEALO CCN(CC)c1ccc(C=[NH+]N2C(=S)N=NC2C2CCCCC2)cc1 ZINC000240825152 520889917 /nfs/dbraw/zinc/88/99/17/520889917.db2.gz QNKQUFCBTREIGL-UHFFFAOYSA-N 1 2 357.527 4.343 50 30 FIEALO O=C1CCCC2=C1[C@@H](c1ccccc1)[NH+]=C(Nc1nc3ccccc3s1)N2 ZINC000005905688 570638348 /nfs/dbraw/zinc/63/83/48/570638348.db2.gz CWFGBBULVRSUQG-LJQANCHMSA-N 1 2 374.469 4.416 50 30 FIEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCCC[C@@H]3C)C2=O)o1 ZINC000005443284 570656441 /nfs/dbraw/zinc/65/64/41/570656441.db2.gz BCANTTZSWSQVNF-JFENUBAZSA-N 1 2 353.418 4.284 50 30 biogenic FIEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@@H]3C)C2=O)o1 ZINC000005443284 570656447 /nfs/dbraw/zinc/65/64/47/570656447.db2.gz BCANTTZSWSQVNF-JFENUBAZSA-N 1 2 353.418 4.284 50 30 biogenic FIEALO C[N@@H+]1CCc2c(sc(/N=C\c3ccccc3O)c2C(=O)OC(C)(C)C)C1 ZINC000004473675 570794730 /nfs/dbraw/zinc/79/47/30/570794730.db2.gz HUKRNPGDPUBKPZ-NHDPSOOVSA-N 1 2 372.490 4.148 50 30 FIEALO C[N@H+]1CCc2c(sc(/N=C\c3ccccc3O)c2C(=O)OC(C)(C)C)C1 ZINC000004473675 570794735 /nfs/dbraw/zinc/79/47/35/570794735.db2.gz HUKRNPGDPUBKPZ-NHDPSOOVSA-N 1 2 372.490 4.148 50 30 FIEALO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+](C)Cc1ccsc1 ZINC000008324492 571039986 /nfs/dbraw/zinc/03/99/86/571039986.db2.gz QKSVEOMAQVIEDZ-CYBMUJFWSA-N 1 2 373.547 4.409 50 30 FIEALO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+](C)Cc1ccsc1 ZINC000008324492 571039992 /nfs/dbraw/zinc/03/99/92/571039992.db2.gz QKSVEOMAQVIEDZ-CYBMUJFWSA-N 1 2 373.547 4.409 50 30 FIEALO Cc1oc(-c2ccccc2)nc1CO[NH+]=C(N)Cc1ccccc1Cl ZINC000058391629 571132040 /nfs/dbraw/zinc/13/20/40/571132040.db2.gz QRITVFCZYYKSQV-UHFFFAOYSA-N 1 2 355.825 4.335 50 30 FIEALO Cn1c2ccc(NC(=O)[C@]3(C#N)CC34CCCC4)cc2[nH+]c1C(C)(C)C ZINC000333613496 571335784 /nfs/dbraw/zinc/33/57/84/571335784.db2.gz XEDYMZOPGBZNEV-OAQYLSRUSA-N 1 2 350.466 4.283 50 30 FIEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCC[C@H](C)C3)C2=O)o1 ZINC000005338792 210229090 /nfs/dbraw/zinc/22/90/90/210229090.db2.gz XDIFVRQXTINFOC-GJUHEBOISA-N 1 2 353.418 4.142 50 30 biogenic FIEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCC[C@H](C)C3)C2=O)o1 ZINC000005338792 210229095 /nfs/dbraw/zinc/22/90/95/210229095.db2.gz XDIFVRQXTINFOC-GJUHEBOISA-N 1 2 353.418 4.142 50 30 biogenic FIEALO CSc1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000013633110 211045039 /nfs/dbraw/zinc/04/50/39/211045039.db2.gz VSPYOMHNIGPCBZ-KGENOOAVSA-N 1 2 359.926 4.214 50 30 FIEALO [NH2+]=C(NOC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1Cl ZINC000004723222 263336460 /nfs/dbraw/zinc/33/64/60/263336460.db2.gz VVZNUXPOHXAAIL-UHFFFAOYSA-N 1 2 364.832 4.336 50 30 FIEALO C=CCOc1c(Cl)cc(CN(Cc2[nH+]ccn2C)C2CC2)cc1Cl ZINC000055119367 519003619 /nfs/dbraw/zinc/00/36/19/519003619.db2.gz DLNSMOIAHQCINE-UHFFFAOYSA-N 1 2 366.292 4.456 50 30 FIEALO C=CCn1cc(C[N@@H+](Cc2ccc(C)s2)Cc2ccncc2)c(C)n1 ZINC000055403471 519278599 /nfs/dbraw/zinc/27/85/99/519278599.db2.gz NOBHYXJGCJDNAQ-UHFFFAOYSA-N 1 2 352.507 4.345 50 30 FIEALO C=CCn1cc(C[N@H+](Cc2ccc(C)s2)Cc2ccncc2)c(C)n1 ZINC000055403471 519278605 /nfs/dbraw/zinc/27/86/05/519278605.db2.gz NOBHYXJGCJDNAQ-UHFFFAOYSA-N 1 2 352.507 4.345 50 30 FIEALO C[N@H+](CC(=O)NC1(C#N)CCCCCC1)Cc1cccc(Cl)c1Cl ZINC000032906711 522461949 /nfs/dbraw/zinc/46/19/49/522461949.db2.gz UXMISZQCHYFTIV-UHFFFAOYSA-N 1 2 368.308 4.158 50 30 FIEALO C[N@@H+](CC(=O)NC1(C#N)CCCCCC1)Cc1cccc(Cl)c1Cl ZINC000032906711 522461960 /nfs/dbraw/zinc/46/19/60/522461960.db2.gz UXMISZQCHYFTIV-UHFFFAOYSA-N 1 2 368.308 4.158 50 30 FIEALO NC(=[NH+]OCc1cccc2ccccc21)c1ccnc(N2CCCCC2)c1 ZINC000058499144 526805061 /nfs/dbraw/zinc/80/50/61/526805061.db2.gz JEAJJZYTFPZTHG-UHFFFAOYSA-N 1 2 360.461 4.062 50 30 FIEALO C=CCOc1ccc(C[N@@H+](C)Cc2nc3sc(C)c(C)c3c(N)n2)cc1 ZINC000012734313 571057708 /nfs/dbraw/zinc/05/77/08/571057708.db2.gz GZDWNSWIOKDPPP-UHFFFAOYSA-N 1 2 368.506 4.087 50 30 FIEALO C=CCOc1ccc(C[N@H+](C)Cc2nc3sc(C)c(C)c3c(N)n2)cc1 ZINC000012734313 571057709 /nfs/dbraw/zinc/05/77/09/571057709.db2.gz GZDWNSWIOKDPPP-UHFFFAOYSA-N 1 2 368.506 4.087 50 30 FIEALO C[C@H]1c2cc3c(cc2CC[N@H+]1CC(=O)Nc1ccccc1)OCCCO3 ZINC000082059207 571322695 /nfs/dbraw/zinc/32/26/95/571322695.db2.gz NZKAQZURXRPUQX-HNNXBMFYSA-N 1 2 352.434 4.055 50 30 biogenic FIEALO C[C@H]1c2cc3c(cc2CC[N@@H+]1CC(=O)Nc1ccccc1)OCCCO3 ZINC000082059207 571322696 /nfs/dbraw/zinc/32/26/96/571322696.db2.gz NZKAQZURXRPUQX-HNNXBMFYSA-N 1 2 352.434 4.055 50 30 biogenic FIEALO CC([NH2+]N(Cc1ccccc1)c1ccccc1)=C1C(=O)CC(C)(C)CC1=O ZINC000018190593 211194317 /nfs/dbraw/zinc/19/43/17/211194317.db2.gz HDHSZCPXTFSNED-UHFFFAOYSA-N 1 2 362.473 4.430 50 30 FIEALO N#Cc1cccc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)c1 ZINC000012941882 211010462 /nfs/dbraw/zinc/01/04/62/211010462.db2.gz WHEKMHSLIQNKNE-QFIPXVFZSA-N 1 2 373.481 4.206 50 30 FIEALO N#Cc1cccc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)c1 ZINC000012941882 211010467 /nfs/dbraw/zinc/01/04/67/211010467.db2.gz WHEKMHSLIQNKNE-QFIPXVFZSA-N 1 2 373.481 4.206 50 30 FIEALO C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1NCCCn1cc[nH+]c1 ZINC000005207411 263339431 /nfs/dbraw/zinc/33/94/31/263339431.db2.gz IOFHHVXPJBJORH-UHFFFAOYSA-N 1 2 372.476 4.132 50 30 FIEALO Cc1nc2ccc(C(=O)N[C@@H]3CC[N@@H+](C)[C@H]3c3ccc(F)c(F)c3)cc2o1 ZINC000329960741 570689996 /nfs/dbraw/zinc/68/99/96/570689996.db2.gz RUDPZZGRJUTVEV-MJGOQNOKSA-N 1 2 371.387 4.164 50 30 FIEALO Cc1nc2ccc(C(=O)N[C@@H]3CC[N@H+](C)[C@H]3c3ccc(F)c(F)c3)cc2o1 ZINC000329960741 570689998 /nfs/dbraw/zinc/68/99/98/570689998.db2.gz RUDPZZGRJUTVEV-MJGOQNOKSA-N 1 2 371.387 4.164 50 30 FIEALO C=CCn1cc(C[N@H+](Cc2ccncc2)Cc2ccc(F)cc2)c(C)n1 ZINC000055255787 571058671 /nfs/dbraw/zinc/05/86/71/571058671.db2.gz FTJQEZJPPXADBK-UHFFFAOYSA-N 1 2 350.441 4.114 50 30 FIEALO C=CCn1cc(C[N@@H+](Cc2ccncc2)Cc2ccc(F)cc2)c(C)n1 ZINC000055255787 571058673 /nfs/dbraw/zinc/05/86/73/571058673.db2.gz FTJQEZJPPXADBK-UHFFFAOYSA-N 1 2 350.441 4.114 50 30 FIEALO CCCCN(C)c1ccc(/C=[NH+]\NC(=S)Nc2ccc(OC)cc2)cc1 ZINC000033096915 571155285 /nfs/dbraw/zinc/15/52/85/571155285.db2.gz ZOOVSQWIMSEUFK-QNGOZBTKSA-N 1 2 370.522 4.252 50 30 FIEALO Cc1ccsc1/C=C1\Oc2c(ccc(O)c2C[NH+]2CCCCC2)C1=O ZINC000013540778 210233469 /nfs/dbraw/zinc/23/34/69/210233469.db2.gz IVCHWPHFQIGZAX-BOPFTXTBSA-N 1 2 355.459 4.364 50 30 FIEALO CCc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+](CC)CC)C2=O)cc1 ZINC000008990603 210230551 /nfs/dbraw/zinc/23/05/51/210230551.db2.gz VQCZWRWJGKXEIE-MOSHPQCFSA-N 1 2 351.446 4.413 50 30 FIEALO C=CCn1cc(C[N@@H+](Cc2ccc(C)s2)Cc2ccccn2)c(C)n1 ZINC000055042028 210068273 /nfs/dbraw/zinc/06/82/73/210068273.db2.gz JCQGNVLJKKIIHD-UHFFFAOYSA-N 1 2 352.507 4.345 50 30 FIEALO C=CCn1cc(C[N@H+](Cc2ccc(C)s2)Cc2ccccn2)c(C)n1 ZINC000055042028 210068276 /nfs/dbraw/zinc/06/82/76/210068276.db2.gz JCQGNVLJKKIIHD-UHFFFAOYSA-N 1 2 352.507 4.345 50 30 FIEALO CCOC(=O)c1ccc(NC2=[NH+]C(C)(C)Cc3cc(C)c(C)cc32)cc1 ZINC000000824820 219327063 /nfs/dbraw/zinc/32/70/63/219327063.db2.gz XXNOPTKZRRZUKY-UHFFFAOYSA-N 1 2 350.462 4.483 50 30 FIEALO CCC[N@H+](Cc1nnc(-c2cccs2)o1)Cc1cc(C#N)ccc1F ZINC000022515523 220387882 /nfs/dbraw/zinc/38/78/82/220387882.db2.gz XPKRKTAHXXVQPH-UHFFFAOYSA-N 1 2 356.426 4.221 50 30 FIEALO CCC[N@@H+](Cc1nnc(-c2cccs2)o1)Cc1cc(C#N)ccc1F ZINC000022515523 220387883 /nfs/dbraw/zinc/38/78/83/220387883.db2.gz XPKRKTAHXXVQPH-UHFFFAOYSA-N 1 2 356.426 4.221 50 30 FIEALO N#Cc1ccccc1C[N@@H+]1CCO[C@H](Cc2cccc(C(F)(F)F)c2)C1 ZINC000071479399 221350233 /nfs/dbraw/zinc/35/02/33/221350233.db2.gz YJRUYVCQXDRIAZ-LJQANCHMSA-N 1 2 360.379 4.021 50 30 FIEALO N#Cc1ccccc1C[N@H+]1CCO[C@H](Cc2cccc(C(F)(F)F)c2)C1 ZINC000071479399 221350237 /nfs/dbraw/zinc/35/02/37/221350237.db2.gz YJRUYVCQXDRIAZ-LJQANCHMSA-N 1 2 360.379 4.021 50 30 FIEALO C=CCN(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C(=O)C1CC1 ZINC000006690388 263346695 /nfs/dbraw/zinc/34/66/95/263346695.db2.gz IYVYDYDVZBKFJT-UHFFFAOYSA-N 1 2 364.276 4.163 50 30 FIEALO C=C(C)CN(CC)C(=O)Cn1c2ccccc2[nH+]c1NCc1ccccc1 ZINC000007985747 518594384 /nfs/dbraw/zinc/59/43/84/518594384.db2.gz KPRRHSQYTMGFRL-UHFFFAOYSA-N 1 2 362.477 4.073 50 30 FIEALO O=C1/C(=N\c2ccc(F)c(Cl)c2)c2ccccc2N1C[NH+]1CCCCC1 ZINC000032109928 571049672 /nfs/dbraw/zinc/04/96/72/571049672.db2.gz SHMRTHWVJIGPCV-NMWGTECJSA-N 1 2 371.843 4.390 50 30 FIEALO C[N@H+](Cc1csc(Br)c1)Cc1cn2ccccc2c1C#N ZINC000083862043 571054478 /nfs/dbraw/zinc/05/44/78/571054478.db2.gz JXBKIKAQFGQRMY-UHFFFAOYSA-N 1 2 360.280 4.267 50 30 FIEALO C[N@@H+](Cc1csc(Br)c1)Cc1cn2ccccc2c1C#N ZINC000083862043 571054482 /nfs/dbraw/zinc/05/44/82/571054482.db2.gz JXBKIKAQFGQRMY-UHFFFAOYSA-N 1 2 360.280 4.267 50 30 FIEALO N#Cc1cccc(C(=O)Nc2ccccc2CCc2[nH]c3ccccc3[nH+]2)c1 ZINC000033019878 571105991 /nfs/dbraw/zinc/10/59/91/571105991.db2.gz QEXVSINQHRCRJL-UHFFFAOYSA-N 1 2 366.424 4.472 50 30 FIEALO CCCCn1c(SCc2ccccc2C#N)nnc1[C@H](CC)[NH+](C)C ZINC000007006420 571257137 /nfs/dbraw/zinc/25/71/37/571257137.db2.gz DRVHLRJYXFKTGK-KRWDZBQOSA-N 1 2 357.527 4.255 50 30 FIEALO Cc1ccc(N=C2c3ccccc3N(C[NH+]3CCC(C)CC3)C2=O)c(C)c1 ZINC000252640397 571291634 /nfs/dbraw/zinc/29/16/34/571291634.db2.gz YTCDTTDVGIUKGN-UHFFFAOYSA-N 1 2 361.489 4.460 50 30 FIEALO Cc1c[nH+]c(-c2ccccc2)n1[C@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000581806722 1084619688 /nfs/dbraw/zinc/61/96/88/1084619688.db2.gz WAHMKCMJWFTWQY-NRFANRHFSA-N 1 2 370.456 4.208 50 30 FIEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3C[C@@H](C)C[C@H](C)C3)C2=O)o1 ZINC000013656046 210234089 /nfs/dbraw/zinc/23/40/89/210234089.db2.gz YMUCZYAOTJBNPJ-ULLJOTHFSA-N 1 2 367.445 4.388 50 30 biogenic FIEALO N#Cc1ccc(C(=O)Nc2ccccc2CCc2[nH]c3ccccc3[nH+]2)cc1 ZINC000015863718 211147120 /nfs/dbraw/zinc/14/71/20/211147120.db2.gz DHHMJKNLYWWSDD-UHFFFAOYSA-N 1 2 366.424 4.472 50 30 FIEALO N#Cc1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)cc1 ZINC000012927045 211008817 /nfs/dbraw/zinc/00/88/17/211008817.db2.gz LKTNODCHEGRJRX-JOCHJYFZSA-N 1 2 373.481 4.206 50 30 FIEALO N#Cc1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)cc1 ZINC000012927045 211008820 /nfs/dbraw/zinc/00/88/20/211008820.db2.gz LKTNODCHEGRJRX-JOCHJYFZSA-N 1 2 373.481 4.206 50 30 FIEALO COc1ccc(-c2cn(/N=C/c3ccc(Cl)cc3Cl)c(N)[nH+]2)cc1 ZINC000000977190 210296856 /nfs/dbraw/zinc/29/68/56/210296856.db2.gz OFIJFKZYMLLLBH-ZVBGSRNCSA-N 1 2 361.232 4.330 50 30 FIEALO C=CCn1cnn(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)c1=S ZINC000008147086 519285349 /nfs/dbraw/zinc/28/53/49/519285349.db2.gz PLEFROAGJIHUOV-CQSZACIVSA-N 1 2 371.535 4.047 50 30 FIEALO C=CCn1cnn(C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)c1=S ZINC000008147086 519285354 /nfs/dbraw/zinc/28/53/54/519285354.db2.gz PLEFROAGJIHUOV-CQSZACIVSA-N 1 2 371.535 4.047 50 30 FIEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(OC)cc1)O2 ZINC000020518900 520417651 /nfs/dbraw/zinc/41/76/51/520417651.db2.gz PHLDXMGMIUOAAQ-MOSHPQCFSA-N 1 2 367.445 4.249 50 30 FIEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(OC)cc1)O2 ZINC000020518900 520417657 /nfs/dbraw/zinc/41/76/57/520417657.db2.gz PHLDXMGMIUOAAQ-MOSHPQCFSA-N 1 2 367.445 4.249 50 30 FIEALO COc1cccc(C=CC(=O)c2ccc(NC3=[NH+]CCCS3)cc2)c1 ZINC000034696873 525769684 /nfs/dbraw/zinc/76/96/84/525769684.db2.gz JYFJRCDEQVLCJI-WDZFZDKYSA-N 1 2 352.459 4.305 50 30 FIEALO O=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccc(NC2=[NH+]CCCS2)cc1 ZINC000006366514 527629625 /nfs/dbraw/zinc/62/96/25/527629625.db2.gz MXWCXMBJAVZVHN-BJMVGYQFSA-N 1 2 367.430 4.205 50 30 FIEALO O=C1/C(=N/c2ccccc2)c2ccccc2N1C[N@@H+]1CCc2ccccc2C1 ZINC000002182034 570618740 /nfs/dbraw/zinc/61/87/40/570618740.db2.gz OXJRAKCTMRITHZ-WJTDDFOZSA-N 1 2 367.452 4.170 50 30 FIEALO O=C1/C(=N/c2ccccc2)c2ccccc2N1C[N@H+]1CCc2ccccc2C1 ZINC000002182034 570618742 /nfs/dbraw/zinc/61/87/42/570618742.db2.gz OXJRAKCTMRITHZ-WJTDDFOZSA-N 1 2 367.452 4.170 50 30 FIEALO N#CCCn1cc(C(=O)CSc2[nH+]cc3ccccn32)c2ccccc21 ZINC000012548113 571178610 /nfs/dbraw/zinc/17/86/10/571178610.db2.gz SACWUIAZTKEHMR-UHFFFAOYSA-N 1 2 360.442 4.178 50 30 FIEALO C=C(C)CN(CC)C(=O)c1c(C)oc2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000065289735 571260689 /nfs/dbraw/zinc/26/06/89/571260689.db2.gz UEWYUPVGPIZYTG-UHFFFAOYSA-N 1 2 370.468 4.324 50 30 FIEALO C=C(C)CN(CC)C(=O)c1c(C)oc2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000065289735 571260691 /nfs/dbraw/zinc/26/06/91/571260691.db2.gz UEWYUPVGPIZYTG-UHFFFAOYSA-N 1 2 370.468 4.324 50 30 FIEALO O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C\c1ccc(F)cc1 ZINC000004339582 210229980 /nfs/dbraw/zinc/22/99/80/210229980.db2.gz RKYMSWYPIJFOBE-UNOMPAQXSA-N 1 2 353.393 4.133 50 30 biogenic FIEALO C=CCn1cc(C[N@@H+](Cc2sccc2C)Cc2ccccn2)c(C)n1 ZINC000055042080 210068127 /nfs/dbraw/zinc/06/81/27/210068127.db2.gz CHBINJZYBHPDTG-UHFFFAOYSA-N 1 2 352.507 4.345 50 30 FIEALO C=CCn1cc(C[N@H+](Cc2sccc2C)Cc2ccccn2)c(C)n1 ZINC000055042080 210068131 /nfs/dbraw/zinc/06/81/31/210068131.db2.gz CHBINJZYBHPDTG-UHFFFAOYSA-N 1 2 352.507 4.345 50 30 FIEALO COc1ccc(C[N@@H+]2CCC[C@H](C#N)C2)cc1OCc1cccc(F)c1 ZINC000097642596 570491743 /nfs/dbraw/zinc/49/17/43/570491743.db2.gz BAOXPXYNJZKQQY-GOSISDBHSA-N 1 2 354.425 4.149 50 30 FIEALO COc1ccc(C[N@H+]2CCC[C@H](C#N)C2)cc1OCc1cccc(F)c1 ZINC000097642596 570491744 /nfs/dbraw/zinc/49/17/44/570491744.db2.gz BAOXPXYNJZKQQY-GOSISDBHSA-N 1 2 354.425 4.149 50 30 FIEALO Cc1oc(NC(=O)C[N@@H+](C)Cc2ccc(Cl)c(Cl)c2)c(C#N)c1C ZINC000011759161 570594432 /nfs/dbraw/zinc/59/44/32/570594432.db2.gz UZOLXDBXGBRRFG-UHFFFAOYSA-N 1 2 366.248 4.145 50 30 FIEALO Cc1oc(NC(=O)C[N@H+](C)Cc2ccc(Cl)c(Cl)c2)c(C#N)c1C ZINC000011759161 570594435 /nfs/dbraw/zinc/59/44/35/570594435.db2.gz UZOLXDBXGBRRFG-UHFFFAOYSA-N 1 2 366.248 4.145 50 30 FIEALO C[C@H](C(=O)Nc1ccc(C#N)cc1)[N@H+](C)Cc1cccc(Cl)c1Cl ZINC000003540460 571185066 /nfs/dbraw/zinc/18/50/66/571185066.db2.gz IYIUYBXIZIIPIN-GFCCVEGCSA-N 1 2 362.260 4.324 50 30 FIEALO C[C@H](C(=O)Nc1ccc(C#N)cc1)[N@@H+](C)Cc1cccc(Cl)c1Cl ZINC000003540460 571185069 /nfs/dbraw/zinc/18/50/69/571185069.db2.gz IYIUYBXIZIIPIN-GFCCVEGCSA-N 1 2 362.260 4.324 50 30 FIEALO CN1c2ccccc2C(C)(C)/C1=C/C=[NH+]NC(=S)Nc1ccccc1F ZINC000263631539 1098612270 /nfs/dbraw/zinc/61/22/70/1098612270.db2.gz TUGYDTOTJVHDMR-MOZTWKHESA-N 1 2 368.481 4.409 50 30 FIEALO N#Cc1cccc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)c1 ZINC000012941888 220044923 /nfs/dbraw/zinc/04/49/23/220044923.db2.gz WHEKMHSLIQNKNE-JOCHJYFZSA-N 1 2 373.481 4.206 50 30 FIEALO N#Cc1cccc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)c1 ZINC000012941888 220044925 /nfs/dbraw/zinc/04/49/25/220044925.db2.gz WHEKMHSLIQNKNE-JOCHJYFZSA-N 1 2 373.481 4.206 50 30 FIEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1c(Cl)cccc1Cl)O2 ZINC000020533524 220331684 /nfs/dbraw/zinc/33/16/84/220331684.db2.gz RDYSUKIAMIAUHK-PXNMLYILSA-N 1 2 364.228 4.377 50 30 FIEALO Cc1cccc(NC(=O)c2ccc(C[N@@H+](C)[C@@H](C)c3ccon3)cc2)c1C#N ZINC000065380957 221206048 /nfs/dbraw/zinc/20/60/48/221206048.db2.gz AXBHTFAOQUAYJZ-INIZCTEOSA-N 1 2 374.444 4.300 50 30 FIEALO Cc1cccc(NC(=O)c2ccc(C[N@H+](C)[C@@H](C)c3ccon3)cc2)c1C#N ZINC000065380957 221206051 /nfs/dbraw/zinc/20/60/51/221206051.db2.gz AXBHTFAOQUAYJZ-INIZCTEOSA-N 1 2 374.444 4.300 50 30 FIEALO N#Cc1ccccc1C[N@@H+]1CCO[C@@H](Cc2cccc(C(F)(F)F)c2)C1 ZINC000071479400 221349841 /nfs/dbraw/zinc/34/98/41/221349841.db2.gz YJRUYVCQXDRIAZ-IBGZPJMESA-N 1 2 360.379 4.021 50 30 FIEALO N#Cc1ccccc1C[N@H+]1CCO[C@@H](Cc2cccc(C(F)(F)F)c2)C1 ZINC000071479400 221349844 /nfs/dbraw/zinc/34/98/44/221349844.db2.gz YJRUYVCQXDRIAZ-IBGZPJMESA-N 1 2 360.379 4.021 50 30 FIEALO C=CCn1c(SCc2cn3cc(C)ccc3[nH+]2)nnc1-c1ccccc1 ZINC000008710029 519245365 /nfs/dbraw/zinc/24/53/65/519245365.db2.gz UROWWRDSTAHMLV-UHFFFAOYSA-N 1 2 361.474 4.380 50 30 FIEALO C=CCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1O ZINC000002603034 571339195 /nfs/dbraw/zinc/33/91/95/571339195.db2.gz NMGBUAFDORTRLW-UHFFFAOYSA-N 1 2 358.239 4.303 50 30 FIEALO CC1(C)CC[C@H](C[NH+]=C([O-])N2CCC(c3[nH]cc[nH+]3)CC2)c2ccccc21 ZINC000329094088 1090076084 /nfs/dbraw/zinc/07/60/84/1090076084.db2.gz KJLJQCDGPOFQDB-QGZVFWFLSA-N 1 2 366.509 4.358 50 30 FIEALO CC1(C)CC[C@H](CNC(=O)N2CCC(c3[nH]cc[nH+]3)CC2)c2ccccc21 ZINC000329094088 1090076096 /nfs/dbraw/zinc/07/60/96/1090076096.db2.gz KJLJQCDGPOFQDB-QGZVFWFLSA-N 1 2 366.509 4.358 50 30 FIEALO O=[N+](Cc1cc(Br)c(O)c(Br)c1)c1ccccc1 ZINC000019879627 220302808 /nfs/dbraw/zinc/30/28/08/220302808.db2.gz BQSSFWKJUJSXQH-PXNMLYILSA-N 1 2 371.028 4.178 50 30 FIEALO C=CCSc1nc2sc3c(c2c(N)n1)CC[N@H+](Cc1ccccc1)C3 ZINC000020264327 220319870 /nfs/dbraw/zinc/31/98/70/220319870.db2.gz YFYIEMGGEHXYIZ-UHFFFAOYSA-N 1 2 368.531 4.110 50 30 FIEALO C=CCSc1nc2sc3c(c2c(N)n1)CC[N@@H+](Cc1ccccc1)C3 ZINC000020264327 220319874 /nfs/dbraw/zinc/31/98/74/220319874.db2.gz YFYIEMGGEHXYIZ-UHFFFAOYSA-N 1 2 368.531 4.110 50 30 FIEALO Cc1cc(O)c(C[N@H+]2CCCC[C@H]2C)c2c1C(=O)/C(=C/c1ccncc1)O2 ZINC000020573683 220333293 /nfs/dbraw/zinc/33/32/93/220333293.db2.gz WABAKMRZAIJNGU-VUFYJBQKSA-N 1 2 364.445 4.086 50 30 FIEALO Cc1cc(O)c(C[N@@H+]2CCCC[C@H]2C)c2c1C(=O)/C(=C/c1ccncc1)O2 ZINC000020573683 220333297 /nfs/dbraw/zinc/33/32/97/220333297.db2.gz WABAKMRZAIJNGU-VUFYJBQKSA-N 1 2 364.445 4.086 50 30 FIEALO C#CC[N@@H+](Cc1ccc(OC)cc1)Cc1cnc(-c2cccc(C)c2)nc1 ZINC000055568649 571059342 /nfs/dbraw/zinc/05/93/42/571059342.db2.gz RJUWFLGSMNTGRS-UHFFFAOYSA-N 1 2 357.457 4.096 50 30 FIEALO C#CC[N@H+](Cc1ccc(OC)cc1)Cc1cnc(-c2cccc(C)c2)nc1 ZINC000055568649 571059348 /nfs/dbraw/zinc/05/93/48/571059348.db2.gz RJUWFLGSMNTGRS-UHFFFAOYSA-N 1 2 357.457 4.096 50 30 FIEALO O=C1Nc2ccc(Cl)cc2C1=NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000005067331 571072942 /nfs/dbraw/zinc/07/29/42/571072942.db2.gz YJSKRMMCIYSGRO-UHFFFAOYSA-N 1 2 357.200 4.310 50 30 FIEALO C[N@@H+]1CCc2c(C#N)c(NC3CCCCC3)nc(NC3CCCCC3)c2C1 ZINC000006130109 571137090 /nfs/dbraw/zinc/13/70/90/571137090.db2.gz VWAWNGTYXHOHFZ-UHFFFAOYSA-N 1 2 367.541 4.430 50 30 FIEALO C[N@H+]1CCc2c(C#N)c(NC3CCCCC3)nc(NC3CCCCC3)c2C1 ZINC000006130109 571137091 /nfs/dbraw/zinc/13/70/91/571137091.db2.gz VWAWNGTYXHOHFZ-UHFFFAOYSA-N 1 2 367.541 4.430 50 30 FIEALO N#Cc1ccc(COc2ccc3ccccc3c2C[NH+]2CCOCC2)cc1 ZINC000025387484 571145318 /nfs/dbraw/zinc/14/53/18/571145318.db2.gz PRLSIFOWZYDGQF-UHFFFAOYSA-N 1 2 358.441 4.123 50 30 FIEALO Cc1[nH+]c2cc(NC(=O)c3ccc(C#N)cc3)ccc2n1-c1ccccc1 ZINC000007594923 571279265 /nfs/dbraw/zinc/27/92/65/571279265.db2.gz PRLVFFHXCQWNQM-UHFFFAOYSA-N 1 2 352.397 4.458 50 30 FIEALO CC[NH+](CC)Cc1cc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])ccc1O ZINC000023424166 1083442610 /nfs/dbraw/zinc/44/26/10/1083442610.db2.gz KPFFWLUIPKAAGD-PKNBQFBNSA-N 1 2 354.406 4.038 50 30 FIEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3C[C@H](C)C[C@H](C)C3)C2=O)o1 ZINC000013656043 220081778 /nfs/dbraw/zinc/08/17/78/220081778.db2.gz YMUCZYAOTJBNPJ-JQJDFSLLSA-N 1 2 367.445 4.388 50 30 biogenic FIEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3C[C@H](C)C[C@H](C)C3)C2=O)o1 ZINC000013656043 220081779 /nfs/dbraw/zinc/08/17/79/220081779.db2.gz YMUCZYAOTJBNPJ-JQJDFSLLSA-N 1 2 367.445 4.388 50 30 biogenic FIEALO C[N@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccncc1)O2 ZINC000020519050 220331970 /nfs/dbraw/zinc/33/19/70/220331970.db2.gz ZYBHPSDDIOOJIH-BKUYFWCQSA-N 1 2 372.424 4.035 50 30 FIEALO C[N@@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccncc1)O2 ZINC000020519050 220331974 /nfs/dbraw/zinc/33/19/74/220331974.db2.gz ZYBHPSDDIOOJIH-BKUYFWCQSA-N 1 2 372.424 4.035 50 30 FIEALO C=CCc1cc(C[N@@H+]2CCC[C@@H]2c2nc(C)no2)cc(OC)c1OC(C)C ZINC000055168086 221061015 /nfs/dbraw/zinc/06/10/15/221061015.db2.gz JBKFZHRRWPTXOO-GOSISDBHSA-N 1 2 371.481 4.239 50 30 FIEALO C=CCc1cc(C[N@H+]2CCC[C@@H]2c2nc(C)no2)cc(OC)c1OC(C)C ZINC000055168086 221061017 /nfs/dbraw/zinc/06/10/17/221061017.db2.gz JBKFZHRRWPTXOO-GOSISDBHSA-N 1 2 371.481 4.239 50 30 FIEALO CCN1CCCc2cc(/C=[NH+]/NC(=S)Nc3cccc(Cl)c3)ccc21 ZINC000003036784 132384687 /nfs/dbraw/zinc/38/46/87/132384687.db2.gz QTDGUQGSPGHANW-FYJGNVAPSA-N 1 2 372.925 4.433 50 30 FIEALO C=CCN1c2ccccc2[N@H+](CC(=O)c2ccc(Cl)c(Cl)c2)C1=N ZINC000019706765 263375433 /nfs/dbraw/zinc/37/54/33/263375433.db2.gz ZIIOAFDYCXGOSJ-UHFFFAOYSA-N 1 2 360.244 4.298 50 30 FIEALO C=CCN1c2ccccc2[N@@H+](CC(=O)c2ccc(Cl)c(Cl)c2)C1=N ZINC000019706765 263375436 /nfs/dbraw/zinc/37/54/36/263375436.db2.gz ZIIOAFDYCXGOSJ-UHFFFAOYSA-N 1 2 360.244 4.298 50 30 FIEALO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+](C)Cc1ccsc1 ZINC000008324490 571040266 /nfs/dbraw/zinc/04/02/66/571040266.db2.gz QKSVEOMAQVIEDZ-ZDUSSCGKSA-N 1 2 373.547 4.409 50 30 FIEALO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+](C)Cc1ccsc1 ZINC000008324490 571040269 /nfs/dbraw/zinc/04/02/69/571040269.db2.gz QKSVEOMAQVIEDZ-ZDUSSCGKSA-N 1 2 373.547 4.409 50 30 FIEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\c1cc2ccccc2o1 ZINC000009576593 571113868 /nfs/dbraw/zinc/11/38/68/571113868.db2.gz ZULMPQMAVSEZST-NDENLUEZSA-N 1 2 361.397 4.350 50 30 biogenic FIEALO Cc1cc(C)n(Cc2cccc(C(N)=[NH+]OCc3ccccc3Cl)c2)n1 ZINC000058419410 571132952 /nfs/dbraw/zinc/13/29/52/571132952.db2.gz XQVCVKARDNXPGA-UHFFFAOYSA-N 1 2 368.868 4.039 50 30 FIEALO N#Cc1ccc(C[N@H+]2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000026456395 571163231 /nfs/dbraw/zinc/16/32/31/571163231.db2.gz NIWAXLMJOXYTAE-SFHVURJKSA-N 1 2 374.271 4.468 50 30 FIEALO N#Cc1ccc(C[N@@H+]2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000026456395 571163234 /nfs/dbraw/zinc/16/32/34/571163234.db2.gz NIWAXLMJOXYTAE-SFHVURJKSA-N 1 2 374.271 4.468 50 30 FIEALO CN(C)c1ccc(C=[NH+]C2=NN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000252608851 571285051 /nfs/dbraw/zinc/28/50/51/571285051.db2.gz HOCGOCFHALUXPA-UHFFFAOYSA-N 1 2 360.383 4.414 50 30 FIEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCCC[C@H]3C)C2=O)o1 ZINC000002352930 571318979 /nfs/dbraw/zinc/31/89/79/571318979.db2.gz BCANTTZSWSQVNF-LPXFMOJISA-N 1 2 353.418 4.284 50 30 biogenic FIEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@H]3C)C2=O)o1 ZINC000002352930 571318980 /nfs/dbraw/zinc/31/89/80/571318980.db2.gz BCANTTZSWSQVNF-LPXFMOJISA-N 1 2 353.418 4.284 50 30 biogenic FIEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)o1 ZINC000013656037 220081672 /nfs/dbraw/zinc/08/16/72/220081672.db2.gz YMUCZYAOTJBNPJ-WCAZMMCPSA-N 1 2 367.445 4.388 50 30 biogenic FIEALO CCOc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCC3)C2=O)cc1 ZINC000020624453 220337344 /nfs/dbraw/zinc/33/73/44/220337344.db2.gz YBCPVRWNIMMFBU-MOSHPQCFSA-N 1 2 365.429 4.003 50 30 FIEALO COc1ccccc1/C=C/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000019773191 263376930 /nfs/dbraw/zinc/37/69/30/263376930.db2.gz QDJVJUVBFIVVQW-KUZNRIHWSA-N 1 2 369.896 4.165 50 30 FIEALO CCCOc1ccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000019882213 520321719 /nfs/dbraw/zinc/32/17/19/520321719.db2.gz KSOJDBVKJZXSEN-XQNSMLJCSA-N 1 2 371.912 4.281 50 30 FIEALO COc1cc(C[N@H+](C)C[C@H](C#N)CCC#N)ccc1OCc1ccccc1 ZINC000032735892 522349086 /nfs/dbraw/zinc/34/90/86/522349086.db2.gz SCBSWIRQMJVJSM-FQEVSTJZSA-N 1 2 363.461 4.150 50 30 FIEALO COc1cc(C[N@@H+](C)C[C@H](C#N)CCC#N)ccc1OCc1ccccc1 ZINC000032735892 522349098 /nfs/dbraw/zinc/34/90/98/522349098.db2.gz SCBSWIRQMJVJSM-FQEVSTJZSA-N 1 2 363.461 4.150 50 30 FIEALO C[N@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccnc1)O2 ZINC000020519355 523341961 /nfs/dbraw/zinc/34/19/61/523341961.db2.gz SZFZDBMNGLIXNL-MTJSOVHGSA-N 1 2 372.424 4.035 50 30 FIEALO C[N@@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccnc1)O2 ZINC000020519355 523341966 /nfs/dbraw/zinc/34/19/66/523341966.db2.gz SZFZDBMNGLIXNL-MTJSOVHGSA-N 1 2 372.424 4.035 50 30 FIEALO CN([NH2+]C(=C1C(=O)c2ccccc2C1=O)c1ccccc1)c1ccccc1 ZINC000000727360 570453762 /nfs/dbraw/zinc/45/37/62/570453762.db2.gz RPAWMHMZFQAZHT-UHFFFAOYSA-N 1 2 354.409 4.118 50 30 FIEALO CCOc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+](CC)CC)C2=O)cc1 ZINC000013653589 570782510 /nfs/dbraw/zinc/78/25/10/570782510.db2.gz FNVWYYZXEGAYQK-MOSHPQCFSA-N 1 2 367.445 4.249 50 30 FIEALO N#Cc1ccc(C[N@H+]2CCC[C@@H]2C(=O)Nc2cc(Cl)ccc2Cl)cc1 ZINC000032825504 570816716 /nfs/dbraw/zinc/81/67/16/570816716.db2.gz BZAXMFUPXRPXBT-GOSISDBHSA-N 1 2 374.271 4.468 50 30 FIEALO N#Cc1ccc(C[N@@H+]2CCC[C@@H]2C(=O)Nc2cc(Cl)ccc2Cl)cc1 ZINC000032825504 570816719 /nfs/dbraw/zinc/81/67/19/570816719.db2.gz BZAXMFUPXRPXBT-GOSISDBHSA-N 1 2 374.271 4.468 50 30 FIEALO CC[N@H+](CC(=O)Nc1ccccc1C(F)(F)F)Cc1ccccc1C#N ZINC000007362124 571264744 /nfs/dbraw/zinc/26/47/44/571264744.db2.gz GNUUJKPIMLIOJJ-UHFFFAOYSA-N 1 2 361.367 4.038 50 30 FIEALO CC[N@@H+](CC(=O)Nc1ccccc1C(F)(F)F)Cc1ccccc1C#N ZINC000007362124 571264746 /nfs/dbraw/zinc/26/47/46/571264746.db2.gz GNUUJKPIMLIOJJ-UHFFFAOYSA-N 1 2 361.367 4.038 50 30 FIEALO Cc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(C)CC3)C2=O)c(C)c1 ZINC000012447032 219997812 /nfs/dbraw/zinc/99/78/12/219997812.db2.gz YTCDTTDVGIUKGN-GYHWCHFESA-N 1 2 361.489 4.460 50 30 FIEALO CCC[N@H+](Cc1nnc(-c2cccs2)o1)Cc1ccc(C#N)cc1F ZINC000048309656 221007170 /nfs/dbraw/zinc/00/71/70/221007170.db2.gz WSZSLWPJRIXHSG-UHFFFAOYSA-N 1 2 356.426 4.221 50 30 FIEALO CCC[N@@H+](Cc1nnc(-c2cccs2)o1)Cc1ccc(C#N)cc1F ZINC000048309656 221007174 /nfs/dbraw/zinc/00/71/74/221007174.db2.gz WSZSLWPJRIXHSG-UHFFFAOYSA-N 1 2 356.426 4.221 50 30 FIEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)Cc1ccc(Cl)cc1Cl ZINC000007266607 571263637 /nfs/dbraw/zinc/26/36/37/571263637.db2.gz BNWPZXFKADLKAJ-LBPRGKRZSA-N 1 2 362.260 4.324 50 30 FIEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)Cc1ccc(Cl)cc1Cl ZINC000007266607 571263638 /nfs/dbraw/zinc/26/36/38/571263638.db2.gz BNWPZXFKADLKAJ-LBPRGKRZSA-N 1 2 362.260 4.324 50 30 FIEALO CN(C)c1cc(C(=O)Nc2cccc(-n3cc[nH+]c3)c2)nc2ccccc21 ZINC000328590169 571323516 /nfs/dbraw/zinc/32/35/16/571323516.db2.gz ZHBZEXWFXHWTOJ-UHFFFAOYSA-N 1 2 357.417 4.123 50 30 FIEALO CCc1ccc(/N=C2\c3ccccc3N(C[NH+]3CCC(C)CC3)C2=O)cc1 ZINC000016161403 220179738 /nfs/dbraw/zinc/17/97/38/220179738.db2.gz UIRIRNFMFZCOIV-ZNTNEXAZSA-N 1 2 361.489 4.406 50 30 FIEALO C=CCn1c2ccccc2n(CCOc2ccc(Cl)cc2Cl)c1=[NH2+] ZINC000019952143 220306768 /nfs/dbraw/zinc/30/67/68/220306768.db2.gz UZPYKAOIRVNNSS-UHFFFAOYSA-N 1 2 362.260 4.494 50 30 FIEALO N#Cc1cccnc1N1CC[NH+]([C@@H]2CCc3c2cc(Cl)cc3Cl)CC1 ZINC000089773278 132200285 /nfs/dbraw/zinc/20/02/85/132200285.db2.gz JLCHMEJSIJJFFT-GOSISDBHSA-N 1 2 373.287 4.070 50 30 FIEALO C=CCn1cnn(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)c1=S ZINC000008147084 519285419 /nfs/dbraw/zinc/28/54/19/519285419.db2.gz PLEFROAGJIHUOV-AWEZNQCLSA-N 1 2 371.535 4.047 50 30 FIEALO C=CCn1cnn(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)c1=S ZINC000008147084 519285432 /nfs/dbraw/zinc/28/54/32/519285432.db2.gz PLEFROAGJIHUOV-AWEZNQCLSA-N 1 2 371.535 4.047 50 30 FIEALO C=CCn1c(C[N@@H+](C)C/C(C)=C/C)nnc1SCc1cccc(F)c1 ZINC000011787658 571116866 /nfs/dbraw/zinc/11/68/66/571116866.db2.gz UOWUVZBNWYKDSM-GIDUJCDVSA-N 1 2 360.502 4.294 50 30 FIEALO C=CCn1c(C[N@H+](C)C/C(C)=C/C)nnc1SCc1cccc(F)c1 ZINC000011787658 571116868 /nfs/dbraw/zinc/11/68/68/571116868.db2.gz UOWUVZBNWYKDSM-GIDUJCDVSA-N 1 2 360.502 4.294 50 30 FIEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCC[C@@H](C)C3)C2=O)o1 ZINC000002439484 571322297 /nfs/dbraw/zinc/32/22/97/571322297.db2.gz XDIFVRQXTINFOC-XTBHVRTMSA-N 1 2 353.418 4.142 50 30 biogenic FIEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCC[C@@H](C)C3)C2=O)o1 ZINC000002439484 571322298 /nfs/dbraw/zinc/32/22/98/571322298.db2.gz XDIFVRQXTINFOC-XTBHVRTMSA-N 1 2 353.418 4.142 50 30 biogenic FIEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)c(Cl)c1)O2 ZINC000020533286 220330860 /nfs/dbraw/zinc/33/08/60/220330860.db2.gz CKHSZRZJPOCIOT-PXNMLYILSA-N 1 2 364.228 4.377 50 30 FIEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+](C)C)C2=O)c2ccccc21 ZINC000020649937 220337695 /nfs/dbraw/zinc/33/76/95/220337695.db2.gz NEHVMHHNIOSNQY-RGVLZGJSSA-N 1 2 362.429 4.045 50 30 FIEALO COc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCC3)C2=O)c1 ZINC000022625646 220392747 /nfs/dbraw/zinc/39/27/47/220392747.db2.gz LYGPTKJACHUGLY-MOSHPQCFSA-N 1 2 365.429 4.003 50 30 biogenic FIEALO COc1ccc(-c2[nH+]c(C)cc(C)c2CNC(=O)c2ccc(C#N)cc2)cc1 ZINC000065171131 221174234 /nfs/dbraw/zinc/17/42/34/221174234.db2.gz RQENSGWWIYXKPU-UHFFFAOYSA-N 1 2 371.440 4.176 50 30 FIEALO CCc1cc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)c2ccccc2[nH+]1 ZINC000097048807 222155611 /nfs/dbraw/zinc/15/56/11/222155611.db2.gz YCRAUVNOGZYLLB-UHFFFAOYSA-N 1 2 371.849 4.123 50 30 FIEALO CN(NC1=CC(=O)C[C@@H](c2ccccc2)C1)c1ccc(C(F)(F)F)c[nH+]1 ZINC000100946623 222257414 /nfs/dbraw/zinc/25/74/14/222257414.db2.gz CPRSANMVLSEPGD-AWEZNQCLSA-N 1 2 361.367 4.072 50 30 FIEALO CN([NH2+]C1=CC(=O)C[C@@H](c2ccccc2)C1)c1ccc(C(F)(F)F)cn1 ZINC000100946623 222257418 /nfs/dbraw/zinc/25/74/18/222257418.db2.gz CPRSANMVLSEPGD-AWEZNQCLSA-N 1 2 361.367 4.072 50 30 FIEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccnc1)O2 ZINC000020533523 521647606 /nfs/dbraw/zinc/64/76/06/521647606.db2.gz OPLWLUOMYOOVGN-UNOMPAQXSA-N 1 2 352.434 4.025 50 30 FIEALO CN(C)c1ccc(/C=[NH+]/NC(=S)Nc2cc(Cl)ccc2Cl)cc1 ZINC000001041717 570475455 /nfs/dbraw/zinc/47/54/55/570475455.db2.gz JBYIQUGLBMUXPI-VXLYETTFSA-N 1 2 367.305 4.380 50 30 FIEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\c1ccc(Cl)cc1 ZINC000004339730 570749725 /nfs/dbraw/zinc/74/97/25/570749725.db2.gz QBDJZJXJIWGCCJ-WQRHYEAKSA-N 1 2 355.821 4.258 50 30 FIEALO O=CCc1[nH+]ccn1C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000058037800 571124503 /nfs/dbraw/zinc/12/45/03/571124503.db2.gz MBRLMJMDPRIZOS-UHFFFAOYSA-N 1 2 352.437 4.465 50 30 FIEALO N#CCSc1ccccc1NC(=O)C[N@H+]1CC=C(c2ccccc2)CC1 ZINC000007650976 571285352 /nfs/dbraw/zinc/28/53/52/571285352.db2.gz UPQCUBMVIZARRA-UHFFFAOYSA-N 1 2 363.486 4.030 50 30 FIEALO N#CCSc1ccccc1NC(=O)C[N@@H+]1CC=C(c2ccccc2)CC1 ZINC000007650976 571285354 /nfs/dbraw/zinc/28/53/54/571285354.db2.gz UPQCUBMVIZARRA-UHFFFAOYSA-N 1 2 363.486 4.030 50 30 FIEALO Fc1cccc(Cl)c1/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000013687543 220085296 /nfs/dbraw/zinc/08/52/96/220085296.db2.gz GVNUBKCHTNUBND-WSDLNYQXSA-N 1 2 366.267 4.284 50 30 FIEALO Cc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(C)CC3)C2=O)cc1C ZINC000016311853 220182656 /nfs/dbraw/zinc/18/26/56/220182656.db2.gz DMPQFIKKOHYUEZ-GYHWCHFESA-N 1 2 361.489 4.460 50 30 FIEALO C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1cccs1)O2 ZINC000020503985 220331942 /nfs/dbraw/zinc/33/19/42/220331942.db2.gz VAGQRUHSUPTKRQ-NCUBORBFSA-N 1 2 355.459 4.444 50 30 biogenic FIEALO C[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1cccs1)O2 ZINC000020503985 220331946 /nfs/dbraw/zinc/33/19/46/220331946.db2.gz VAGQRUHSUPTKRQ-NCUBORBFSA-N 1 2 355.459 4.444 50 30 biogenic FIEALO CN1c2ccccc2C(C)(C)/C1=C/C(=O)C[N@@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000057672096 221092181 /nfs/dbraw/zinc/09/21/81/221092181.db2.gz CHQWMXWBJOCVLE-JVVDOCDTSA-N 1 2 366.427 4.141 50 30 FIEALO CN1c2ccccc2C(C)(C)/C1=C/C(=O)C[N@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000057672096 221092184 /nfs/dbraw/zinc/09/21/84/221092184.db2.gz CHQWMXWBJOCVLE-JVVDOCDTSA-N 1 2 366.427 4.141 50 30 FIEALO CCCCC1CCC(c2nc(C#N)c(NCCC[NH+]3CCOCC3)o2)CC1 ZINC000019897746 519921601 /nfs/dbraw/zinc/92/16/01/519921601.db2.gz MXVIYFUCYJQMEF-UHFFFAOYSA-N 1 2 374.529 4.144 50 30 FIEALO CC1CC[NH+](CN2c3ccccc3/C(=N/c3ccc(Cl)cc3)C2=O)CC1 ZINC000033386524 570513493 /nfs/dbraw/zinc/51/34/93/570513493.db2.gz GMHLJVXXGLRKQT-ATJXCDBQSA-N 1 2 367.880 4.497 50 30 FIEALO Cc1cc(N(C)C)ccc1C=[NH+]Nc1ncnc2sc3c(c21)CCCC3 ZINC000004737557 570603915 /nfs/dbraw/zinc/60/39/15/570603915.db2.gz IJCVYQFCQXFEOG-FOKLQQMPSA-N 1 2 365.506 4.391 50 30 FIEALO Cc1cc(C)n(Cc2cccc(C(N)=[NH+]OCc3cccc(Cl)c3)c2)n1 ZINC000058370120 571131674 /nfs/dbraw/zinc/13/16/74/571131674.db2.gz ZNHJPLLTKIXVMC-UHFFFAOYSA-N 1 2 368.868 4.039 50 30 FIEALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccccc1F ZINC000082098447 571165175 /nfs/dbraw/zinc/16/51/75/571165175.db2.gz FDXLGBHZKLAXOF-SFHVURJKSA-N 1 2 370.424 4.412 50 30 FIEALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccccc1F ZINC000082098447 571165177 /nfs/dbraw/zinc/16/51/77/571165177.db2.gz FDXLGBHZKLAXOF-SFHVURJKSA-N 1 2 370.424 4.412 50 30 FIEALO O=C1/C(=N\c2ccc(Cl)cc2)c2ccccc2N1C[NH+]1CCCCC1 ZINC000036123668 571242972 /nfs/dbraw/zinc/24/29/72/571242972.db2.gz WNTRENOGLPRPJT-QOCHGBHMSA-N 1 2 353.853 4.251 50 30 FIEALO