smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1c2ccsc2CC[N@H+]1CCC#N ZINC000032814859 342878239 /nfs/dbraw/zinc/87/82/39/342878239.db2.gz PVRWJNKBZCUKHN-SECBINFHSA-N 1 2 206.314 2.581 50 30 BFEALO C[C@@H]1c2ccsc2CC[N@@H+]1CCC#N ZINC000032814859 342878240 /nfs/dbraw/zinc/87/82/40/342878240.db2.gz PVRWJNKBZCUKHN-SECBINFHSA-N 1 2 206.314 2.581 50 30 BFEALO C#Cc1ccc(C[NH+]2CC(C(F)(F)F)C2)cc1 ZINC000585135901 344148077 /nfs/dbraw/zinc/14/80/77/344148077.db2.gz HSXYVMMTGCNHEO-UHFFFAOYSA-N 1 2 239.240 2.662 50 30 BFEALO N#Cc1cccc(CNc2cc[nH+]cc2F)c1 ZINC000192150813 187314399 /nfs/dbraw/zinc/31/43/99/187314399.db2.gz ACRVHVFTLGOXIA-UHFFFAOYSA-N 1 2 227.242 2.704 50 30 BFEALO CC[N@@H+]1C=CC=C/C1=C/C=C1\C=CC=CC1=O ZINC000409415898 356389396 /nfs/dbraw/zinc/38/93/96/356389396.db2.gz NTVFYYIBNJTPSJ-MBGGJNPXSA-N 1 2 225.291 2.897 50 30 BFEALO CC[N@H+]1C=CC=C/C1=C/C=C1\C=CC=CC1=O ZINC000409415898 356389398 /nfs/dbraw/zinc/38/93/98/356389398.db2.gz NTVFYYIBNJTPSJ-MBGGJNPXSA-N 1 2 225.291 2.897 50 30 BFEALO C=C(Cl)C[NH+](C)Cc1cnc(C)s1 ZINC000052101327 385681583 /nfs/dbraw/zinc/68/15/83/385681583.db2.gz HRHGWJZXKAWKDA-UHFFFAOYSA-N 1 2 216.737 2.636 50 30 BFEALO C(=NNC1=[NH+]CCCCC1)c1ccccc1 ZINC000254835436 388372716 /nfs/dbraw/zinc/37/27/16/388372716.db2.gz FRFFJCAHKQQBKI-UHFFFAOYSA-N 1 2 215.300 2.583 50 30 BFEALO CCC[C@@H]1COCC[N@@H+]1Cc1ccccc1C#N ZINC000067691535 388700082 /nfs/dbraw/zinc/70/00/82/388700082.db2.gz VIKHBIVZRKMSPJ-OAHLLOKOSA-N 1 2 244.338 2.559 50 30 BFEALO CCC[C@@H]1COCC[N@H+]1Cc1ccccc1C#N ZINC000067691535 388700083 /nfs/dbraw/zinc/70/00/83/388700083.db2.gz VIKHBIVZRKMSPJ-OAHLLOKOSA-N 1 2 244.338 2.559 50 30 BFEALO CC[NH+]1C=CC(=C/C=C2\C=CC=CC2=O)C=C1 ZINC000409415916 411198329 /nfs/dbraw/zinc/19/83/29/411198329.db2.gz VAYUJBYZNHHPGG-RIYZIHGNSA-N 1 2 225.291 2.897 50 30 BFEALO COc1ccccc1/C=N/NC1=[NH+]CCCCC1 ZINC000013110707 175315847 /nfs/dbraw/zinc/31/58/47/175315847.db2.gz CDYUBGFAYXLJDK-LFIBNONCSA-N 1 2 245.326 2.591 50 30 BFEALO C[C@@H]1C[NH+]=C(Nc2ccc(F)cc2)S1 ZINC000006114288 176322948 /nfs/dbraw/zinc/32/29/48/176322948.db2.gz QAZPKSKUOOWBMI-SSDOTTSWSA-N 1 2 210.277 2.538 50 30 BFEALO CC[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)C=C1 ZINC000098086368 344246145 /nfs/dbraw/zinc/24/61/45/344246145.db2.gz FAYMISCMXFZXMY-UHFFFAOYSA-N 1 2 225.291 2.897 50 30 BFEALO CC1(C)N=C(Nc2ccccc2)SC1=[NH2+] ZINC000004931673 344841759 /nfs/dbraw/zinc/84/17/59/344841759.db2.gz ISFHNVNBVBJOCK-UHFFFAOYSA-N 1 2 219.313 2.766 50 30 BFEALO C=C(C)C[N@@H+](CC)Cc1nc(C(C)C)no1 ZINC000040489585 188042714 /nfs/dbraw/zinc/04/27/14/188042714.db2.gz YZKRPFGEKGXZQW-UHFFFAOYSA-N 1 2 223.320 2.591 50 30 BFEALO C=C(C)C[N@H+](CC)Cc1nc(C(C)C)no1 ZINC000040489585 188042716 /nfs/dbraw/zinc/04/27/16/188042716.db2.gz YZKRPFGEKGXZQW-UHFFFAOYSA-N 1 2 223.320 2.591 50 30 BFEALO CC(=O)c1ccc(C[C@@H](C)[N@H+](C)CCC#N)cc1 ZINC000096027969 371383884 /nfs/dbraw/zinc/38/38/84/371383884.db2.gz HGTPXXZKZQECOO-GFCCVEGCSA-N 1 2 244.338 2.666 50 30 BFEALO CC(=O)c1ccc(C[C@@H](C)[N@@H+](C)CCC#N)cc1 ZINC000096027969 371383886 /nfs/dbraw/zinc/38/38/86/371383886.db2.gz HGTPXXZKZQECOO-GFCCVEGCSA-N 1 2 244.338 2.666 50 30 BFEALO CC(C)[C@@H](c1ccccc1)[N@H+](C)CC#N ZINC000071903168 384138095 /nfs/dbraw/zinc/13/80/95/384138095.db2.gz GOCKLLNAZBMHOH-ZDUSSCGKSA-N 1 2 202.301 2.839 50 30 BFEALO CC(C)[C@@H](c1ccccc1)[N@@H+](C)CC#N ZINC000071903168 384138098 /nfs/dbraw/zinc/13/80/98/384138098.db2.gz GOCKLLNAZBMHOH-ZDUSSCGKSA-N 1 2 202.301 2.839 50 30 BFEALO CC[NH+]=Cc1cc2ccc(C)cc2[nH]c1=O ZINC000009424350 388433498 /nfs/dbraw/zinc/43/34/98/388433498.db2.gz NSRNUXZUYJOISW-RIYZIHGNSA-N 1 2 214.268 2.688 50 30 BFEALO Cc1ccc(C)c([C@H](O)C[N@@H+](C)[C@@H](C)CC#N)c1 ZINC000095413205 388766725 /nfs/dbraw/zinc/76/67/25/388766725.db2.gz JBKLWIYZLQHJKG-DZGCQCFKSA-N 1 2 246.354 2.571 50 30 BFEALO Cc1ccc(C)c([C@H](O)C[N@H+](C)[C@@H](C)CC#N)c1 ZINC000095413205 388766728 /nfs/dbraw/zinc/76/67/28/388766728.db2.gz JBKLWIYZLQHJKG-DZGCQCFKSA-N 1 2 246.354 2.571 50 30 BFEALO C[C@H]1CC[C@H](C)[S+]1c1cc(O)ccc1O ZINC000004084818 177200413 /nfs/dbraw/zinc/20/04/13/177200413.db2.gz OJTVJPHOXXMYQX-IUCAKERBSA-O 1 2 225.333 2.646 50 30 BFEALO C/C=C\C=NN(C)C(=[NH2+])c1ccccc1 ZINC000254680023 518556244 /nfs/dbraw/zinc/55/62/44/518556244.db2.gz VRLMXMWOCCSAIT-BKENGYKWSA-N 1 2 201.273 2.506 50 30 BFEALO CN1CCS/C1=C\C=[NH+]c1ccccc1 ZINC000334157184 523955578 /nfs/dbraw/zinc/95/55/78/523955578.db2.gz PTROZTUDAJIDBT-KACKULFRSA-N 1 2 218.325 2.909 50 30 BFEALO CC(=NNC1=[NH+]CCCCC1)c1ccccc1 ZINC000005494493 187248248 /nfs/dbraw/zinc/24/82/48/187248248.db2.gz VROKIYNHZIGYPW-FOWTUZBSSA-N 1 2 229.327 2.973 50 30 BFEALO C[N@H+](CCC#N)Cc1ccc(Cl)cc1 ZINC000019834117 347360601 /nfs/dbraw/zinc/36/06/01/347360601.db2.gz VACDHMANNQZEKX-UHFFFAOYSA-N 1 2 208.692 2.685 50 30 BFEALO C[N@@H+](CCC#N)Cc1ccc(Cl)cc1 ZINC000019834117 347360603 /nfs/dbraw/zinc/36/06/03/347360603.db2.gz VACDHMANNQZEKX-UHFFFAOYSA-N 1 2 208.692 2.685 50 30 BFEALO Cc1ccccc1NC1=[NH+]CCCS1 ZINC000003268512 179244996 /nfs/dbraw/zinc/24/49/96/179244996.db2.gz BUNDSUYBSCAHHK-UHFFFAOYSA-N 1 2 206.314 2.709 50 30 BFEALO N#CCc1[nH+]c(Cc2ccccc2)n2ccccc12 ZINC000041195202 181049668 /nfs/dbraw/zinc/04/96/68/181049668.db2.gz LNBYUFJEUWIUIX-UHFFFAOYSA-N 1 2 247.301 2.991 50 30 BFEALO N#Cc1csc(CNc2cc[nH+]cc2F)c1 ZINC000225406604 181166621 /nfs/dbraw/zinc/16/66/21/181166621.db2.gz FCHKZEZJYFNQCW-UHFFFAOYSA-N 1 2 233.271 2.766 50 30 BFEALO C=CCc1ccccc1OCCn1cc[nH+]c1 ZINC000000235655 355894085 /nfs/dbraw/zinc/89/40/85/355894085.db2.gz GPTVDKAAFOCJDF-UHFFFAOYSA-N 1 2 228.295 2.691 50 30 BFEALO N#CCC[N@H+](Cc1ccccn1)[C@@H]1C=CCCC1 ZINC000096455342 385176240 /nfs/dbraw/zinc/17/62/40/385176240.db2.gz GBIGFRRMTFDVCM-OAHLLOKOSA-N 1 2 241.338 2.906 50 30 BFEALO N#CCC[N@@H+](Cc1ccccn1)[C@@H]1C=CCCC1 ZINC000096455342 385176242 /nfs/dbraw/zinc/17/62/42/385176242.db2.gz GBIGFRRMTFDVCM-OAHLLOKOSA-N 1 2 241.338 2.906 50 30 BFEALO C[N@H+](Cc1ccco1)Cc1ccccc1C#N ZINC000035122332 386410206 /nfs/dbraw/zinc/41/02/06/386410206.db2.gz DYGVKXTUAPRUTL-UHFFFAOYSA-N 1 2 226.279 2.783 50 30 BFEALO C[N@@H+](Cc1ccco1)Cc1ccccc1C#N ZINC000035122332 386410215 /nfs/dbraw/zinc/41/02/15/386410215.db2.gz DYGVKXTUAPRUTL-UHFFFAOYSA-N 1 2 226.279 2.783 50 30 BFEALO C[C@H]1c2ccsc2CC[N@H+]1CCC#N ZINC000032814857 387490826 /nfs/dbraw/zinc/49/08/26/387490826.db2.gz PVRWJNKBZCUKHN-VIFPVBQESA-N 1 2 206.314 2.581 50 30 BFEALO C[C@H]1c2ccsc2CC[N@@H+]1CCC#N ZINC000032814857 387490832 /nfs/dbraw/zinc/49/08/32/387490832.db2.gz PVRWJNKBZCUKHN-VIFPVBQESA-N 1 2 206.314 2.581 50 30 BFEALO C[N@@H+](CCC#N)CCOc1cccc(Cl)c1 ZINC000069433519 388417259 /nfs/dbraw/zinc/41/72/59/388417259.db2.gz KOOJARNAWNIDGF-UHFFFAOYSA-N 1 2 238.718 2.564 50 30 BFEALO C[N@H+](CCC#N)CCOc1cccc(Cl)c1 ZINC000069433519 388417262 /nfs/dbraw/zinc/41/72/62/388417262.db2.gz KOOJARNAWNIDGF-UHFFFAOYSA-N 1 2 238.718 2.564 50 30 BFEALO C=CC[NH+](CC=C)Cc1nc2ccccc2[nH]1 ZINC000019939660 166336503 /nfs/dbraw/zinc/33/65/03/166336503.db2.gz OTWAOBUVLIDZRG-UHFFFAOYSA-N 1 2 227.311 2.737 50 30 BFEALO Cc1ccc(NC=C2CCCCC2=O)[nH+]c1 ZINC000100916773 583968462 /nfs/dbraw/zinc/96/84/62/583968462.db2.gz ZSAGEOAENHTLLJ-PKNBQFBNSA-N 1 2 216.284 2.829 50 30 BFEALO Cc1ccc(NC2=[NH+]CCS2)cc1Cl ZINC000013468468 178359142 /nfs/dbraw/zinc/35/91/42/178359142.db2.gz AZTKGXBOWWDLAT-UHFFFAOYSA-N 1 2 226.732 2.972 50 30 BFEALO CC#CCC[N@@H+]1CCO[C@H](c2ccccc2F)C1 ZINC000155372313 187296491 /nfs/dbraw/zinc/29/64/91/187296491.db2.gz CMYDLCMMHNOGPR-HNNXBMFYSA-N 1 2 247.313 2.612 50 30 BFEALO CC#CCC[N@H+]1CCO[C@H](c2ccccc2F)C1 ZINC000155372313 187296492 /nfs/dbraw/zinc/29/64/92/187296492.db2.gz CMYDLCMMHNOGPR-HNNXBMFYSA-N 1 2 247.313 2.612 50 30 BFEALO Nc1[nH+]c2ccccc2n1N=Cc1ccccc1 ZINC000252588375 345549158 /nfs/dbraw/zinc/54/91/58/345549158.db2.gz ABOHMJLHJPNTRZ-UHFFFAOYSA-N 1 2 236.278 2.501 50 30 BFEALO Cc1cccc2cc(/C=[NH+]/C(C)C)c(=O)[nH]c12 ZINC000005818537 179225893 /nfs/dbraw/zinc/22/58/93/179225893.db2.gz HCINZBDBDBOHPH-OVCLIPMQSA-N 1 2 228.295 2.664 50 30 BFEALO N#CC[NH2+][C@@H]1CCC[C@H]1Cc1ccccc1 ZINC000170607286 181043304 /nfs/dbraw/zinc/04/33/04/181043304.db2.gz PRORSFFSJNZCGC-UONOGXRCSA-N 1 2 214.312 2.511 50 30 BFEALO N#C[C@]12C[C@H](C[N@@H+]1Cc1ccccc1)CCC2 ZINC000263619708 181062465 /nfs/dbraw/zinc/06/24/65/181062465.db2.gz DMWZPLQGIIQNAN-CABCVRRESA-N 1 2 226.323 2.955 50 30 BFEALO N#C[C@]12C[C@H](C[N@H+]1Cc1ccccc1)CCC2 ZINC000263619708 181062466 /nfs/dbraw/zinc/06/24/66/181062466.db2.gz DMWZPLQGIIQNAN-CABCVRRESA-N 1 2 226.323 2.955 50 30 BFEALO NC(=O)C1=C([NH+]=C2CCCCC2)CCCC1 ZINC000049591248 181215434 /nfs/dbraw/zinc/21/54/34/181215434.db2.gz RKLVRQQRPQCYJR-UHFFFAOYSA-N 1 2 220.316 2.705 50 30 BFEALO CCC[N@H+](CC#N)[C@H]1CCc2ccccc2C1 ZINC000064632578 169091635 /nfs/dbraw/zinc/09/16/35/169091635.db2.gz XDHBRPZRSMCEDZ-HNNXBMFYSA-N 1 2 228.339 2.779 50 30 BFEALO CCC[N@@H+](CC#N)[C@H]1CCc2ccccc2C1 ZINC000064632578 169091638 /nfs/dbraw/zinc/09/16/38/169091638.db2.gz XDHBRPZRSMCEDZ-HNNXBMFYSA-N 1 2 228.339 2.779 50 30 BFEALO C#CC[N@@H+](C)Cc1csc(C2CCCC2)n1 ZINC000192238397 387357582 /nfs/dbraw/zinc/35/75/82/387357582.db2.gz BSGKQPUHDNBQAZ-UHFFFAOYSA-N 1 2 234.368 2.866 50 30 BFEALO C#CC[N@H+](C)Cc1csc(C2CCCC2)n1 ZINC000192238397 387357587 /nfs/dbraw/zinc/35/75/87/387357587.db2.gz BSGKQPUHDNBQAZ-UHFFFAOYSA-N 1 2 234.368 2.866 50 30 BFEALO C=CC[NH2+][C@@H](C)c1c(O)cc(F)cc1F ZINC000130728135 411437381 /nfs/dbraw/zinc/43/73/81/411437381.db2.gz WLTVVEIXGLNYKF-ZETCQYMHSA-N 1 2 213.227 2.507 50 30 BFEALO CN(C)/C=[NH+]/c1nc2ccccc2s1 ZINC000004543000 172351904 /nfs/dbraw/zinc/35/19/04/172351904.db2.gz DCWDATDHZDWTPZ-YRNVUSSQSA-N 1 2 205.286 2.518 50 30 BFEALO C[NH+]=C(Nc1cccc(Cl)c1)SC ZINC000018058338 172957143 /nfs/dbraw/zinc/95/71/43/172957143.db2.gz KTCBIOZDBIFEMI-UHFFFAOYSA-N 1 2 214.721 2.910 50 30 BFEALO C[C@H]1CCC[S@+](c2cc(O)ccc2O)C1 ZINC000008396658 177144713 /nfs/dbraw/zinc/14/47/13/177144713.db2.gz XCTARICEHHHDSF-BJOHPYRUSA-O 1 2 225.333 2.505 50 30 BFEALO C=C(Cl)C[NH+]1CCN(c2ccccc2)CC1 ZINC000039987661 534437001 /nfs/dbraw/zinc/43/70/01/534437001.db2.gz UUYAQBPBENILHN-UHFFFAOYSA-N 1 2 236.746 2.561 50 30 BFEALO CN1CCS/C1=C/C=[NH+]c1ccccc1 ZINC000334157185 523956148 /nfs/dbraw/zinc/95/61/48/523956148.db2.gz PTROZTUDAJIDBT-QLQROWNFSA-N 1 2 218.325 2.909 50 30 BFEALO Cc1ccc(NC=C2CCCCC2=O)[nH+]c1 ZINC000018089135 583011789 /nfs/dbraw/zinc/01/17/89/583011789.db2.gz ZSAGEOAENHTLLJ-LUAWRHEFSA-N 1 2 216.284 2.829 50 30 BFEALO Cc1ccc(NC2=[NH+]CCS2)cc1C ZINC000012368476 178359726 /nfs/dbraw/zinc/35/97/26/178359726.db2.gz UPHKWEYWKNYZKK-UHFFFAOYSA-N 1 2 206.314 2.627 50 30 BFEALO C[C@H](CC#N)[N@H+](C)Cc1ccccc1F ZINC000042375300 361987773 /nfs/dbraw/zinc/98/77/73/361987773.db2.gz GNHJTTJREKDYRO-SNVBAGLBSA-N 1 2 206.264 2.560 50 30 BFEALO C[C@H](CC#N)[N@@H+](C)Cc1ccccc1F ZINC000042375300 361987779 /nfs/dbraw/zinc/98/77/79/361987779.db2.gz GNHJTTJREKDYRO-SNVBAGLBSA-N 1 2 206.264 2.560 50 30 BFEALO Cc1ccccc1NC1=[NH+]C[C@H](C)S1 ZINC000000135005 179244115 /nfs/dbraw/zinc/24/41/15/179244115.db2.gz NMDZRTMSJGRLJV-VIFPVBQESA-N 1 2 206.314 2.707 50 30 BFEALO Cc1ccc2cc(/C=[NH+]/C(C)C)c(=O)[nH]c2c1 ZINC000001262060 353114496 /nfs/dbraw/zinc/11/44/96/353114496.db2.gz JWZKVAKAULLISV-OVCLIPMQSA-N 1 2 228.295 2.664 50 30 BFEALO COc1ccc(C=NNC2=[NH+]CCCCC2)cc1 ZINC000012728512 353285523 /nfs/dbraw/zinc/28/55/23/353285523.db2.gz WDADAMAONNDWKR-UHFFFAOYSA-N 1 2 245.326 2.591 50 30 BFEALO N#CC[NH2+][C@@H]1CCC[C@@H]1Cc1ccccc1 ZINC000170607287 181043356 /nfs/dbraw/zinc/04/33/56/181043356.db2.gz PRORSFFSJNZCGC-ZIAGYGMSSA-N 1 2 214.312 2.511 50 30 BFEALO C=CCSCc1cc[nH+]c(N(C)C)c1 ZINC000127540095 358172605 /nfs/dbraw/zinc/17/26/05/358172605.db2.gz BELBZGCOBNCRNP-UHFFFAOYSA-N 1 2 208.330 2.567 50 30 BFEALO CC[NH+]=Cc1cc2cc(C)ccc2[nH]c1=O ZINC000009456425 388434946 /nfs/dbraw/zinc/43/49/46/388434946.db2.gz YPROJPBKHDECPI-RIYZIHGNSA-N 1 2 214.268 2.688 50 30 BFEALO C=CC[NH+](CC=C)Cc1cc(C=O)ccc1OC ZINC000002537763 166335920 /nfs/dbraw/zinc/33/59/20/166335920.db2.gz PHNVBPBQXYWFQS-UHFFFAOYSA-N 1 2 245.322 2.682 50 30 BFEALO C=CC[NH+](CC=C)Cc1csc(CC)n1 ZINC000045914476 166336852 /nfs/dbraw/zinc/33/68/52/166336852.db2.gz VQPUTYIZBUFKKN-UHFFFAOYSA-N 1 2 222.357 2.880 50 30 BFEALO C=CC[NH+](CC=C)Cc1cn2ccccc2n1 ZINC000069456337 166337086 /nfs/dbraw/zinc/33/70/86/166337086.db2.gz BBBAGGKMCJPGID-UHFFFAOYSA-N 1 2 227.311 2.508 50 30 BFEALO C=CCN(Cc1[nH]cc[nH+]1)Cc1ccccc1C ZINC000055413527 166349086 /nfs/dbraw/zinc/34/90/86/166349086.db2.gz UGFKLGKOAPFJIX-UHFFFAOYSA-N 1 2 241.338 2.906 50 30 BFEALO C=CC[N@H+](Cc1ncc[nH]1)Cc1ccccc1C ZINC000055413527 166349088 /nfs/dbraw/zinc/34/90/88/166349088.db2.gz UGFKLGKOAPFJIX-UHFFFAOYSA-N 1 2 241.338 2.906 50 30 BFEALO C=CC[N@@H+](Cc1ncc[nH]1)Cc1ccccc1C ZINC000055413527 166349090 /nfs/dbraw/zinc/34/90/90/166349090.db2.gz UGFKLGKOAPFJIX-UHFFFAOYSA-N 1 2 241.338 2.906 50 30 BFEALO COc1cccc2sc(/[NH+]=C/N(C)C)nc21 ZINC000020414589 175307963 /nfs/dbraw/zinc/30/79/63/175307963.db2.gz YNTJTPGXKRNCHF-KPKJPENVSA-N 1 2 235.312 2.526 50 30 BFEALO Cc1ccc(NC2=CSC3=[NH+]CCN23)c(C)c1 ZINC000026506552 178360040 /nfs/dbraw/zinc/36/00/40/178360040.db2.gz OBMRFUJWWAUCNN-QINSGFPZSA-N 1 2 245.351 2.752 50 30 BFEALO Cc1ccc(NC2=[NH+]C[C@@H](C)S2)cc1 ZINC000000972876 178360110 /nfs/dbraw/zinc/36/01/10/178360110.db2.gz AOYUFMHJLUCTHN-SECBINFHSA-N 1 2 206.314 2.707 50 30 BFEALO CC[C@H]1CSC(Nc2ccccc2)=[NH+]1 ZINC000012417642 342851767 /nfs/dbraw/zinc/85/17/67/342851767.db2.gz LOPXTRMPYUWBFN-VIFPVBQESA-N 1 2 206.314 2.789 50 30 BFEALO C[N@H+](Cc1ccco1)Cc1cc(C#N)ccc1F ZINC000035126426 398303295 /nfs/dbraw/zinc/30/32/95/398303295.db2.gz LILKGCGNUHISII-UHFFFAOYSA-N 1 2 244.269 2.922 50 30 BFEALO C[N@@H+](Cc1ccco1)Cc1cc(C#N)ccc1F ZINC000035126426 398303296 /nfs/dbraw/zinc/30/32/96/398303296.db2.gz LILKGCGNUHISII-UHFFFAOYSA-N 1 2 244.269 2.922 50 30 BFEALO CCC/[NH+]=C/c1cc2cc(C)ccc2[nH]c1=O ZINC000013750549 187251399 /nfs/dbraw/zinc/25/13/99/187251399.db2.gz YSQIHCBDAWNDPV-OQLLNIDSSA-N 1 2 228.295 2.665 50 30 BFEALO N#CC[N@@H+]1CCCC[C@@H]1Cc1ccccc1 ZINC000069451328 191002006 /nfs/dbraw/zinc/00/20/06/191002006.db2.gz QMQFONVRSKNHHN-CQSZACIVSA-N 1 2 214.312 2.607 50 30 BFEALO N#CC[N@H+]1CCCC[C@@H]1Cc1ccccc1 ZINC000069451328 191002009 /nfs/dbraw/zinc/00/20/09/191002009.db2.gz QMQFONVRSKNHHN-CQSZACIVSA-N 1 2 214.312 2.607 50 30 BFEALO N#CC[NH2+]C1(Cc2ccccc2)CCCC1 ZINC000097112696 188018393 /nfs/dbraw/zinc/01/83/93/188018393.db2.gz PYHOLZWISOWJTQ-UHFFFAOYSA-N 1 2 214.312 2.655 50 30 BFEALO Cc1cccc(C[N@@H+]2CCC[C@](C)(C#N)C2)n1 ZINC000612165037 359719601 /nfs/dbraw/zinc/71/96/01/359719601.db2.gz IECOREYRNLJEAV-CQSZACIVSA-N 1 2 229.327 2.516 50 30 BFEALO Cc1cccc(C[N@H+]2CCC[C@](C)(C#N)C2)n1 ZINC000612165037 359719606 /nfs/dbraw/zinc/71/96/06/359719606.db2.gz IECOREYRNLJEAV-CQSZACIVSA-N 1 2 229.327 2.516 50 30 BFEALO C=CCOc1cccc(NCc2[nH]cc[nH+]2)c1 ZINC000078975417 371162210 /nfs/dbraw/zinc/16/22/10/371162210.db2.gz XQWDDRXYEBCORV-UHFFFAOYSA-N 1 2 229.283 2.587 50 30 BFEALO CC(=O)c1cccc(NC2=[NH+]C[C@@H](C)S2)c1 ZINC000000500718 385058815 /nfs/dbraw/zinc/05/88/15/385058815.db2.gz ZUYWXYROQFVDKA-MRVPVSSYSA-N 1 2 234.324 2.602 50 30 BFEALO C=C(Cl)C[N@@H+](C)Cc1ccsc1 ZINC000053134426 386660624 /nfs/dbraw/zinc/66/06/24/386660624.db2.gz YOECIZZIIXDKRF-UHFFFAOYSA-N 1 2 201.722 2.932 50 30 BFEALO C=C(Cl)C[N@H+](C)Cc1ccsc1 ZINC000053134426 386660630 /nfs/dbraw/zinc/66/06/30/386660630.db2.gz YOECIZZIIXDKRF-UHFFFAOYSA-N 1 2 201.722 2.932 50 30 BFEALO CN(C)C=[NH+]c1nc2ccccc2nc1Cl ZINC000254764815 388360413 /nfs/dbraw/zinc/36/04/13/388360413.db2.gz XJHVKENWJQUCCR-UHFFFAOYSA-N 1 2 234.690 2.505 50 30 BFEALO Cc1ccc(C)c([C@H](O)C[N@@H+](C)[C@H](C)CC#N)c1 ZINC000230152675 388362561 /nfs/dbraw/zinc/36/25/61/388362561.db2.gz JBKLWIYZLQHJKG-UKRRQHHQSA-N 1 2 246.354 2.571 50 30 BFEALO Cc1ccc(C)c([C@H](O)C[N@H+](C)[C@H](C)CC#N)c1 ZINC000230152675 388362564 /nfs/dbraw/zinc/36/25/64/388362564.db2.gz JBKLWIYZLQHJKG-UKRRQHHQSA-N 1 2 246.354 2.571 50 30 BFEALO C=CC[NH+]=C1Nc2ccccc2CS1 ZINC000004090139 166397977 /nfs/dbraw/zinc/39/79/77/166397977.db2.gz OZTWJHNYVYMVAB-UHFFFAOYSA-N 1 2 204.298 2.697 50 30 BFEALO OC[C@H](Cc1ccccc1)/[NH+]=C\c1ccccc1 ZINC000103833035 410916745 /nfs/dbraw/zinc/91/67/45/410916745.db2.gz XPAUYOLNAAYWDN-BQGMYUGNSA-N 1 2 239.318 2.709 50 30 BFEALO C[NH+](C)/C=C/c1onc(-c2ccccc2)c1C#N ZINC000049581129 172350606 /nfs/dbraw/zinc/35/06/06/172350606.db2.gz AGJHGAJHGLQLHV-CMDGGOBGSA-N 1 2 239.278 2.746 50 30 BFEALO C[C@H]1C[NH+]=C(Nc2ccc(F)cc2)S1 ZINC000006114291 177279286 /nfs/dbraw/zinc/27/92/86/177279286.db2.gz QAZPKSKUOOWBMI-ZETCQYMHSA-N 1 2 210.277 2.538 50 30 BFEALO C[N@@H+]1C=CC=C/C1=C/C=C1/C=CC=CC1=O ZINC000334157696 523739529 /nfs/dbraw/zinc/73/95/29/523739529.db2.gz CCAGJVMUFYEMIQ-QKFASICWSA-N 1 2 211.264 2.507 50 30 BFEALO C[N@H+]1C=CC=C/C1=C/C=C1/C=CC=CC1=O ZINC000334157696 523739531 /nfs/dbraw/zinc/73/95/31/523739531.db2.gz CCAGJVMUFYEMIQ-QKFASICWSA-N 1 2 211.264 2.507 50 30 BFEALO Cc1[nH+]c2cc(C)c(C)cc2n1CCC#N ZINC000005798762 178301776 /nfs/dbraw/zinc/30/17/76/178301776.db2.gz JIGKUKONUGOFBX-UHFFFAOYSA-N 1 2 213.284 2.875 50 30 BFEALO C[C@@H](CCc1cccc(F)c1)[N@H+](C)CC#N ZINC000097370741 342788747 /nfs/dbraw/zinc/78/87/47/342788747.db2.gz GHJXXUKGSYYBFH-NSHDSACASA-N 1 2 220.291 2.602 50 30 BFEALO C[C@@H](CCc1cccc(F)c1)[N@@H+](C)CC#N ZINC000097370741 342788748 /nfs/dbraw/zinc/78/87/48/342788748.db2.gz GHJXXUKGSYYBFH-NSHDSACASA-N 1 2 220.291 2.602 50 30 BFEALO C[C@H](CCc1cccc(F)c1)[N@H+](C)CC#N ZINC000097370742 342788844 /nfs/dbraw/zinc/78/88/44/342788844.db2.gz GHJXXUKGSYYBFH-LLVKDONJSA-N 1 2 220.291 2.602 50 30 BFEALO C[C@H](CCc1cccc(F)c1)[N@@H+](C)CC#N ZINC000097370742 342788845 /nfs/dbraw/zinc/78/88/45/342788845.db2.gz GHJXXUKGSYYBFH-LLVKDONJSA-N 1 2 220.291 2.602 50 30 BFEALO CC(C)[C@H](c1ccccc1)[N@H+](C)CC#N ZINC000071903169 187276400 /nfs/dbraw/zinc/27/64/00/187276400.db2.gz GOCKLLNAZBMHOH-CYBMUJFWSA-N 1 2 202.301 2.839 50 30 BFEALO CC(C)[C@H](c1ccccc1)[N@@H+](C)CC#N ZINC000071903169 187276402 /nfs/dbraw/zinc/27/64/02/187276402.db2.gz GOCKLLNAZBMHOH-CYBMUJFWSA-N 1 2 202.301 2.839 50 30 BFEALO C=CC[NH2+][C@H](C)c1c(O)cc(F)cc1F ZINC000130728361 187286328 /nfs/dbraw/zinc/28/63/28/187286328.db2.gz WLTVVEIXGLNYKF-SSDOTTSWSA-N 1 2 213.227 2.507 50 30 BFEALO C=CCN(Cc1c[nH+]cn1C)c1ccccc1 ZINC000195577936 347648745 /nfs/dbraw/zinc/64/87/45/347648745.db2.gz USWXBGAANRKXIK-UHFFFAOYSA-N 1 2 227.311 2.613 50 30 BFEALO N#CCC[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000049604888 188327800 /nfs/dbraw/zinc/32/78/00/188327800.db2.gz YGTWBSGWPZULFP-ZDUSSCGKSA-N 1 2 215.300 2.522 50 30 biogenic BFEALO N#CCC[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000049604888 188327802 /nfs/dbraw/zinc/32/78/02/188327802.db2.gz YGTWBSGWPZULFP-ZDUSSCGKSA-N 1 2 215.300 2.522 50 30 biogenic BFEALO Cc1cccc(C[N@@H+]2CCC[C@@](C)(C#N)C2)n1 ZINC000612165036 359719461 /nfs/dbraw/zinc/71/94/61/359719461.db2.gz IECOREYRNLJEAV-AWEZNQCLSA-N 1 2 229.327 2.516 50 30 BFEALO Cc1cccc(C[N@H+]2CCC[C@@](C)(C#N)C2)n1 ZINC000612165036 359719467 /nfs/dbraw/zinc/71/94/67/359719467.db2.gz IECOREYRNLJEAV-AWEZNQCLSA-N 1 2 229.327 2.516 50 30 BFEALO C[NH+](C)c1ccc(NC=C2CCCC2=O)cc1 ZINC000003639162 372037852 /nfs/dbraw/zinc/03/78/52/372037852.db2.gz HZSYFXIMJXXUCU-KHPPLWFESA-N 1 2 230.311 2.801 50 30 BFEALO C[C@@H]1CCC[S@@+](c2cc(O)ccc2O)C1 ZINC000004578116 176153190 /nfs/dbraw/zinc/15/31/90/176153190.db2.gz XCTARICEHHHDSF-PSLIRLAXSA-O 1 2 225.333 2.505 50 30 BFEALO Cc1cc(C)c2[nH+]c3cc(C#N)ccc3n2c1 ZINC000016578081 642979830 /nfs/dbraw/zinc/97/98/30/642979830.db2.gz USJMFFGUJLXUNX-UHFFFAOYSA-N 1 2 221.263 2.976 50 30 BFEALO Cc1ccc(NC2=[NH+]CCS2)c(C)c1 ZINC000013835947 178359754 /nfs/dbraw/zinc/35/97/54/178359754.db2.gz PMDCFIKMSPLBMG-UHFFFAOYSA-N 1 2 206.314 2.627 50 30 BFEALO Nc1[nH+]c2ccccc2n1/N=C/c1ccccc1 ZINC000000348766 342684715 /nfs/dbraw/zinc/68/47/15/342684715.db2.gz ABOHMJLHJPNTRZ-MHWRWJLKSA-N 1 2 236.278 2.501 50 30 BFEALO Cc1cccc(NC2=[NH+]CCCS2)c1 ZINC000000097566 187244428 /nfs/dbraw/zinc/24/44/28/187244428.db2.gz SPFMREZOPJBBQA-UHFFFAOYSA-N 1 2 206.314 2.709 50 30 BFEALO C[N@H+](CCC#N)Cc1cccc(Cl)c1 ZINC000019834159 347360729 /nfs/dbraw/zinc/36/07/29/347360729.db2.gz YHFFCHUEGCBQNT-UHFFFAOYSA-N 1 2 208.692 2.685 50 30 BFEALO C[N@@H+](CCC#N)Cc1cccc(Cl)c1 ZINC000019834159 347360731 /nfs/dbraw/zinc/36/07/31/347360731.db2.gz YHFFCHUEGCBQNT-UHFFFAOYSA-N 1 2 208.692 2.685 50 30 BFEALO Cc1ccccc1NC1=[NH+]C[C@@H](C)S1 ZINC000000135003 179245139 /nfs/dbraw/zinc/24/51/39/179245139.db2.gz NMDZRTMSJGRLJV-SECBINFHSA-N 1 2 206.314 2.707 50 30 BFEALO N#CCC[NH+]1CCC(Nc2ccccc2F)CC1 ZINC000072688307 187940420 /nfs/dbraw/zinc/94/04/20/187940420.db2.gz HZDTVAWQEVAQJX-UHFFFAOYSA-N 1 2 247.317 2.616 50 30 BFEALO N#CCC[N@H+](Cc1ccccn1)[C@H]1C=CCCC1 ZINC000096455341 188017468 /nfs/dbraw/zinc/01/74/68/188017468.db2.gz GBIGFRRMTFDVCM-HNNXBMFYSA-N 1 2 241.338 2.906 50 30 BFEALO N#CCC[N@@H+](Cc1ccccn1)[C@H]1C=CCCC1 ZINC000096455341 188017470 /nfs/dbraw/zinc/01/74/70/188017470.db2.gz GBIGFRRMTFDVCM-HNNXBMFYSA-N 1 2 241.338 2.906 50 30 BFEALO C[N@@H+]1C=CC=C/C1=C\C=C1C=CC(=O)C=C1 ZINC000334156990 355950224 /nfs/dbraw/zinc/95/02/24/355950224.db2.gz WLHKMTNVCBYKQU-MDWZMJQESA-N 1 2 211.264 2.507 50 30 BFEALO C[N@H+]1C=CC=C/C1=C\C=C1C=CC(=O)C=C1 ZINC000334156990 355950227 /nfs/dbraw/zinc/95/02/27/355950227.db2.gz WLHKMTNVCBYKQU-MDWZMJQESA-N 1 2 211.264 2.507 50 30 BFEALO C[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)C=C1 ZINC000100113402 384616199 /nfs/dbraw/zinc/61/61/99/384616199.db2.gz DBOHWMPKJCJANT-UHFFFAOYSA-N 1 2 211.264 2.507 50 30 BFEALO C=C1CCC[N@@H+](Cc2csc(C)n2)C1 ZINC000575606599 387393541 /nfs/dbraw/zinc/39/35/41/387393541.db2.gz NGXPSKOTXHLGAD-UHFFFAOYSA-N 1 2 208.330 2.604 50 30 BFEALO C=C1CCC[N@H+](Cc2csc(C)n2)C1 ZINC000575606599 387393544 /nfs/dbraw/zinc/39/35/44/387393544.db2.gz NGXPSKOTXHLGAD-UHFFFAOYSA-N 1 2 208.330 2.604 50 30 BFEALO CCC[C@H]1COCC[N@@H+]1Cc1ccccc1C#N ZINC000067691538 388699575 /nfs/dbraw/zinc/69/95/75/388699575.db2.gz VIKHBIVZRKMSPJ-HNNXBMFYSA-N 1 2 244.338 2.559 50 30 BFEALO CCC[C@H]1COCC[N@H+]1Cc1ccccc1C#N ZINC000067691538 388699579 /nfs/dbraw/zinc/69/95/79/388699579.db2.gz VIKHBIVZRKMSPJ-HNNXBMFYSA-N 1 2 244.338 2.559 50 30 BFEALO C=C(Cl)C[N@@H+](C)[C@H](CO)c1cccc(F)c1 ZINC000095396850 388765656 /nfs/dbraw/zinc/76/56/56/388765656.db2.gz LMJQXIMKIYNJIY-GFCCVEGCSA-N 1 2 243.709 2.543 50 30 BFEALO C=C(Cl)C[N@H+](C)[C@H](CO)c1cccc(F)c1 ZINC000095396850 388765659 /nfs/dbraw/zinc/76/56/59/388765659.db2.gz LMJQXIMKIYNJIY-GFCCVEGCSA-N 1 2 243.709 2.543 50 30 BFEALO C[C@@H]1C[N@H+](CCC#N)[C@H]1c1ccccc1 ZINC000253603050 135096518 /nfs/dbraw/zinc/09/65/18/135096518.db2.gz IHBGPAIJCXSXBC-DGCLKSJQSA-N 1 2 200.285 2.593 50 30 BFEALO C[C@@H]1C[N@@H+](CCC#N)[C@H]1c1ccccc1 ZINC000253603050 135096520 /nfs/dbraw/zinc/09/65/20/135096520.db2.gz IHBGPAIJCXSXBC-DGCLKSJQSA-N 1 2 200.285 2.593 50 30 BFEALO C=C(C)C[N@@H+](CC)Cc1nnc(C(C)(C)C)o1 ZINC000046837907 411082821 /nfs/dbraw/zinc/08/28/21/411082821.db2.gz KAQQZOJAJZVZRK-UHFFFAOYSA-N 1 2 237.347 2.765 50 30 BFEALO C=C(C)C[N@H+](CC)Cc1nnc(C(C)(C)C)o1 ZINC000046837907 411082824 /nfs/dbraw/zinc/08/28/24/411082824.db2.gz KAQQZOJAJZVZRK-UHFFFAOYSA-N 1 2 237.347 2.765 50 30 BFEALO CC[NH+]1C=CC(=C/C=C2/C=CC=CC2=O)C=C1 ZINC000409415917 411198252 /nfs/dbraw/zinc/19/82/52/411198252.db2.gz VAYUJBYZNHHPGG-ZSOIEALJSA-N 1 2 225.291 2.897 50 30 BFEALO CC1CCC([N@H+](CC#N)C[C@H]2CCCO2)CC1 ZINC000075834005 168159179 /nfs/dbraw/zinc/15/91/79/168159179.db2.gz KUUNLTOFASIXSP-JXQTWKCFSA-N 1 2 236.359 2.570 50 30 BFEALO CC1CCC([N@@H+](CC#N)C[C@H]2CCCO2)CC1 ZINC000075834005 168159181 /nfs/dbraw/zinc/15/91/81/168159181.db2.gz KUUNLTOFASIXSP-JXQTWKCFSA-N 1 2 236.359 2.570 50 30 BFEALO CN1CCS/C1=C/C=[NH+]\c1ccccc1 ZINC000004502080 173109460 /nfs/dbraw/zinc/10/94/60/173109460.db2.gz PTROZTUDAJIDBT-GUFPOKFQSA-N 1 2 218.325 2.909 50 30 BFEALO COc1cc[nH+]cc1NCc1cccc(C#N)c1 ZINC000095430860 175376058 /nfs/dbraw/zinc/37/60/58/175376058.db2.gz JZOFZMYCESOYIW-UHFFFAOYSA-N 1 2 239.278 2.574 50 30 BFEALO CC1(C)CSC(Nc2ccc(F)cc2)=[NH+]1 ZINC000004697643 342750601 /nfs/dbraw/zinc/75/06/01/342750601.db2.gz YMFYYGWWLIXRNL-UHFFFAOYSA-N 1 2 224.304 2.928 50 30 BFEALO C[NH+]=C(NC[C@H]1CC=CCC1)c1ccco1 ZINC000071843660 343495275 /nfs/dbraw/zinc/49/52/75/343495275.db2.gz ZCAKNECMQFTUJZ-NSHDSACASA-N 1 2 218.300 2.602 50 30 BFEALO CN(C)c1ccccc1C[N@H+](CCC#N)C1CC1 ZINC000072581050 345181036 /nfs/dbraw/zinc/18/10/36/345181036.db2.gz JKEOVPYNAVMTAE-UHFFFAOYSA-N 1 2 243.354 2.631 50 30 BFEALO CN(C)c1ccccc1C[N@@H+](CCC#N)C1CC1 ZINC000072581050 345181040 /nfs/dbraw/zinc/18/10/40/345181040.db2.gz JKEOVPYNAVMTAE-UHFFFAOYSA-N 1 2 243.354 2.631 50 30 BFEALO Cc1[nH+]c2ccccc2n1C[C@H](C#N)CCC#N ZINC000032514632 180102994 /nfs/dbraw/zinc/10/29/94/180102994.db2.gz PFGADPWOWDFCAE-LBPRGKRZSA-N 1 2 238.294 2.788 50 30 BFEALO CC#CCC[N@@H+]1CCO[C@@H](c2ccccc2F)C1 ZINC000155372427 191081025 /nfs/dbraw/zinc/08/10/25/191081025.db2.gz CMYDLCMMHNOGPR-OAHLLOKOSA-N 1 2 247.313 2.612 50 30 BFEALO CC#CCC[N@H+]1CCO[C@@H](c2ccccc2F)C1 ZINC000155372427 191081027 /nfs/dbraw/zinc/08/10/27/191081027.db2.gz CMYDLCMMHNOGPR-OAHLLOKOSA-N 1 2 247.313 2.612 50 30 BFEALO Clc1ccc(C#CCOCc2[nH]cc[nH+]2)cc1 ZINC000096494659 191142198 /nfs/dbraw/zinc/14/21/98/191142198.db2.gz ZAVMWXOVKKYSIK-UHFFFAOYSA-N 1 2 246.697 2.631 50 30 BFEALO CCCC/[NH+]=C/c1nc2ccccc2n1C ZINC000002267404 368143502 /nfs/dbraw/zinc/14/35/02/368143502.db2.gz RAQZDIVPEIVCQD-GXDHUFHOSA-N 1 2 215.300 2.792 50 30 BFEALO CC(=O)c1ccc(C[C@H](C)[N@H+](C)CCC#N)cc1 ZINC000096027968 371383897 /nfs/dbraw/zinc/38/38/97/371383897.db2.gz HGTPXXZKZQECOO-LBPRGKRZSA-N 1 2 244.338 2.666 50 30 BFEALO 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179189798 /nfs/dbraw/zinc/18/97/98/179189798.db2.gz VEBNLEJHWCHCFT-AWEZNQCLSA-N 1 2 214.312 2.964 50 30 BFEALO Cc1cccc([C@H]2CCC[N@@H+]2CC#N)c1C ZINC000098013273 179203979 /nfs/dbraw/zinc/20/39/79/179203979.db2.gz VEBNLEJHWCHCFT-CQSZACIVSA-N 1 2 214.312 2.964 50 30 BFEALO Cc1cccc([C@H]2CCC[N@H+]2CC#N)c1C ZINC000098013273 179203981 /nfs/dbraw/zinc/20/39/81/179203981.db2.gz VEBNLEJHWCHCFT-CQSZACIVSA-N 1 2 214.312 2.964 50 30 BFEALO N#CC[N@@H+]1CCC[C@H](c2ccccc2)CC1 ZINC000066898239 188129174 /nfs/dbraw/zinc/12/91/74/188129174.db2.gz PIYYNVXIFAWEAI-AWEZNQCLSA-N 1 2 214.312 2.780 50 30 BFEALO N#CC[N@H+]1CCC[C@H](c2ccccc2)CC1 ZINC000066898239 188129176 /nfs/dbraw/zinc/12/91/76/188129176.db2.gz PIYYNVXIFAWEAI-AWEZNQCLSA-N 1 2 214.312 2.780 50 30 BFEALO C[NH+]=C(Nc1cccnc1)c1ccccc1 ZINC000004051203 188160437 /nfs/dbraw/zinc/16/04/37/188160437.db2.gz CNHDKUXDRMPWOY-UHFFFAOYSA-N 1 2 211.268 2.570 50 30 BFEALO N#CC[NH2+][C@H]1CCC[C@@H]1Cc1ccccc1 ZINC000170607285 181043148 /nfs/dbraw/zinc/04/31/48/181043148.db2.gz PRORSFFSJNZCGC-KGLIPLIRSA-N 1 2 214.312 2.511 50 30 BFEALO C#CCn1c2ccccc2[nH+]c1CC(C)C ZINC000012382396 355837789 /nfs/dbraw/zinc/83/77/89/355837789.db2.gz HTASXOSMLIHSOG-UHFFFAOYSA-N 1 2 212.296 2.868 50 30 BFEALO CC[N@@H+]1C=CC=C/C1=C/C=C1/C=CC=CC1=O ZINC000409415899 356389419 /nfs/dbraw/zinc/38/94/19/356389419.db2.gz NTVFYYIBNJTPSJ-WGYBXSNTSA-N 1 2 225.291 2.897 50 30 BFEALO CC[N@H+]1C=CC=C/C1=C/C=C1/C=CC=CC1=O ZINC000409415899 356389422 /nfs/dbraw/zinc/38/94/22/356389422.db2.gz NTVFYYIBNJTPSJ-WGYBXSNTSA-N 1 2 225.291 2.897 50 30 BFEALO C/[NH+]=C/c1c(Cl)ncn1-c1ccccc1 ZINC000069949606 374100679 /nfs/dbraw/zinc/10/06/79/374100679.db2.gz KMGOCCDKPRPBON-NTUHNPAUSA-N 1 2 219.675 2.574 50 30 BFEALO CCC[N@H+](CC#N)[C@@H]1CCc2ccccc2C1 ZINC000065622700 169092254 /nfs/dbraw/zinc/09/22/54/169092254.db2.gz XDHBRPZRSMCEDZ-OAHLLOKOSA-N 1 2 228.339 2.779 50 30 BFEALO CCC[N@@H+](CC#N)[C@@H]1CCc2ccccc2C1 ZINC000065622700 169092255 /nfs/dbraw/zinc/09/22/55/169092255.db2.gz XDHBRPZRSMCEDZ-OAHLLOKOSA-N 1 2 228.339 2.779 50 30 BFEALO CC(C)(C)C[N@H+](CCC#N)Cc1cccnc1 ZINC000071916290 384193492 /nfs/dbraw/zinc/19/34/92/384193492.db2.gz NBBYDNAZPFZDNE-UHFFFAOYSA-N 1 2 231.343 2.843 50 30 BFEALO CC(C)(C)C[N@@H+](CCC#N)Cc1cccnc1 ZINC000071916290 384193495 /nfs/dbraw/zinc/19/34/95/384193495.db2.gz NBBYDNAZPFZDNE-UHFFFAOYSA-N 1 2 231.343 2.843 50 30 BFEALO CS/C(=[NH+]\c1ccc(F)cc1)N(C)C ZINC000011536317 384290396 /nfs/dbraw/zinc/29/03/96/384290396.db2.gz QAMPLYWPLQWULD-BENRWUELSA-N 1 2 212.293 2.738 50 30 BFEALO C=CC[NH+](CC=C)Cc1nc(-c2ccco2)no1 ZINC000045914410 385924870 /nfs/dbraw/zinc/92/48/70/385924870.db2.gz WBNJMRMYELWBSF-UHFFFAOYSA-N 1 2 245.282 2.504 50 30 BFEALO C=C(Cl)C[N@@H+](C)[C@@H](CO)c1cccc(F)c1 ZINC000095396849 388766403 /nfs/dbraw/zinc/76/64/03/388766403.db2.gz LMJQXIMKIYNJIY-LBPRGKRZSA-N 1 2 243.709 2.543 50 30 BFEALO C=C(Cl)C[N@H+](C)[C@@H](CO)c1cccc(F)c1 ZINC000095396849 388766405 /nfs/dbraw/zinc/76/64/05/388766405.db2.gz LMJQXIMKIYNJIY-LBPRGKRZSA-N 1 2 243.709 2.543 50 30 BFEALO C=CCN(Cc1ccc(C)s1)Cc1[nH]cc[nH+]1 ZINC000055576226 166348662 /nfs/dbraw/zinc/34/86/62/166348662.db2.gz HGXZPACVBOXZMW-UHFFFAOYSA-N 1 2 247.367 2.968 50 30 BFEALO C=C(Cl)C[N@@H+](C)Cc1ccc(C#N)cc1 ZINC000046856703 411085891 /nfs/dbraw/zinc/08/58/91/411085891.db2.gz SVHUQVAPDRHWGT-UHFFFAOYSA-N 1 2 220.703 2.743 50 30 BFEALO C=C(Cl)C[N@H+](C)Cc1ccc(C#N)cc1 ZINC000046856703 411085895 /nfs/dbraw/zinc/08/58/95/411085895.db2.gz SVHUQVAPDRHWGT-UHFFFAOYSA-N 1 2 220.703 2.743 50 30 BFEALO C/C=C/C=NN(C)C(=[NH2+])c1ccccc1 ZINC000254680024 518518163 /nfs/dbraw/zinc/51/81/63/518518163.db2.gz VRLMXMWOCCSAIT-HGEJEENESA-N 1 2 201.273 2.506 50 30 BFEALO C[C@@H]1CC[C@H](C)[S@+]1c1cc(O)ccc1O ZINC000239173656 524659004 /nfs/dbraw/zinc/65/90/04/524659004.db2.gz OJTVJPHOXXMYQX-IEVQFXQGSA-O 1 2 225.333 2.646 50 30 BFEALO Cc1ccc([NH+]=C(NO)NC2CCCCC2)cc1 ZINC000003098204 136208041 /nfs/dbraw/zinc/20/80/41/136208041.db2.gz ZSTDXFOGCYECMF-UHFFFAOYSA-N 1 2 247.342 2.884 50 30 BFEALO Cc1ccc(/[NH+]=C2/SCCN2C)c(C)c1 ZINC000043721047 178359206 /nfs/dbraw/zinc/35/92/06/178359206.db2.gz UCJRLIJPTYGKGZ-OUKQBFOZSA-N 1 2 220.341 2.970 50 30 BFEALO C[C@@H](CC#N)[N@H+](C)Cc1ccccc1F ZINC000042375299 361988001 /nfs/dbraw/zinc/98/80/01/361988001.db2.gz GNHJTTJREKDYRO-JTQLQIEISA-N 1 2 206.264 2.560 50 30 BFEALO C[C@@H](CC#N)[N@@H+](C)Cc1ccccc1F ZINC000042375299 361988005 /nfs/dbraw/zinc/98/80/05/361988005.db2.gz GNHJTTJREKDYRO-JTQLQIEISA-N 1 2 206.264 2.560 50 30 BFEALO CN(C)c1ccc(C=[NH+]Nc2ccccn2)cc1 ZINC000031667584 343222786 /nfs/dbraw/zinc/22/27/86/343222786.db2.gz AODUIAGAJDMVAK-WJDWOHSUSA-N 1 2 240.310 2.594 50 30 BFEALO C[NH+]=C(NC[C@@H]1CC=CCC1)c1ccco1 ZINC000071843661 343495501 /nfs/dbraw/zinc/49/55/01/343495501.db2.gz ZCAKNECMQFTUJZ-LLVKDONJSA-N 1 2 218.300 2.602 50 30 BFEALO C=CC[N@@H+](C)Cc1nc(-c2ccccc2)c[nH]1 ZINC000133506764 344319645 /nfs/dbraw/zinc/31/96/45/344319645.db2.gz AXKSGJSPMNQQDU-UHFFFAOYSA-N 1 2 227.311 2.695 50 30 BFEALO C=CC[N@H+](C)Cc1nc(-c2ccccc2)c[nH]1 ZINC000133506764 344319646 /nfs/dbraw/zinc/31/96/46/344319646.db2.gz AXKSGJSPMNQQDU-UHFFFAOYSA-N 1 2 227.311 2.695 50 30 BFEALO CN(C)C=[NH+]c1nc2ccccc2s1 ZINC000254758560 345713332 /nfs/dbraw/zinc/71/33/32/345713332.db2.gz DCWDATDHZDWTPZ-UHFFFAOYSA-N 1 2 205.286 2.518 50 30 BFEALO N#CC[N@@H+]1CCCC[C@H]1Cc1ccccc1 ZINC000069451325 191002388 /nfs/dbraw/zinc/00/23/88/191002388.db2.gz QMQFONVRSKNHHN-AWEZNQCLSA-N 1 2 214.312 2.607 50 30 BFEALO N#CC[N@H+]1CCCC[C@H]1Cc1ccccc1 ZINC000069451325 191002391 /nfs/dbraw/zinc/00/23/91/191002391.db2.gz QMQFONVRSKNHHN-AWEZNQCLSA-N 1 2 214.312 2.607 50 30 BFEALO C=CCOc1cccc(NCc2[nH+]ccn2C)c1 ZINC000078975409 359362259 /nfs/dbraw/zinc/36/22/59/359362259.db2.gz KXBKXOXKVPLEER-UHFFFAOYSA-N 1 2 243.310 2.597 50 30 BFEALO C=C(Cl)C[N@@H+](C)Cc1ccc(Cl)nc1 ZINC000096453062 385175543 /nfs/dbraw/zinc/17/55/43/385175543.db2.gz FSOAFGNKWRNLRZ-UHFFFAOYSA-N 1 2 231.126 2.919 50 30 BFEALO C=C(Cl)C[N@H+](C)Cc1ccc(Cl)nc1 ZINC000096453062 385175547 /nfs/dbraw/zinc/17/55/47/385175547.db2.gz FSOAFGNKWRNLRZ-UHFFFAOYSA-N 1 2 231.126 2.919 50 30 BFEALO N#CCC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000049604889 386828689 /nfs/dbraw/zinc/82/86/89/386828689.db2.gz YGTWBSGWPZULFP-CYBMUJFWSA-N 1 2 215.300 2.522 50 30 biogenic BFEALO N#CCC[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000049604889 386828696 /nfs/dbraw/zinc/82/86/96/386828696.db2.gz YGTWBSGWPZULFP-CYBMUJFWSA-N 1 2 215.300 2.522 50 30 biogenic BFEALO C=C1CCC[N@H+](Cc2nc3ccccc3[nH]2)C1 ZINC000575606139 387392056 /nfs/dbraw/zinc/39/20/56/387392056.db2.gz CSEWJXFUUAEAJC-UHFFFAOYSA-N 1 2 227.311 2.715 50 30 BFEALO C=C1CCC[N@@H+](Cc2nc3ccccc3[nH]2)C1 ZINC000575606139 387392060 /nfs/dbraw/zinc/39/20/60/387392060.db2.gz CSEWJXFUUAEAJC-UHFFFAOYSA-N 1 2 227.311 2.715 50 30 BFEALO CCN1CCSC1=[NH+]c1ccc(OC)cc1 ZINC000254763675 388360386 /nfs/dbraw/zinc/36/03/86/388360386.db2.gz QMBCJURNULBNAG-UHFFFAOYSA-N 1 2 236.340 2.751 50 30 BFEALO N#Cc1cccc(Cl)c1NCCn1cc[nH+]c1 ZINC000095939853 388791297 /nfs/dbraw/zinc/79/12/97/388791297.db2.gz OUGYITZMGUOCLC-UHFFFAOYSA-N 1 2 246.701 2.520 50 30 BFEALO C=CC[NH+](CC=C)Cc1nc2ccccc2n1C ZINC000071908281 166336875 /nfs/dbraw/zinc/33/68/75/166336875.db2.gz DBLBEUBIZFBNPX-UHFFFAOYSA-N 1 2 241.338 2.747 50 30 BFEALO CN(C)/C=[NH+]/c1nc2ccc(F)cc2s1 ZINC000063591348 172351887 /nfs/dbraw/zinc/35/18/87/172351887.db2.gz ITZRNAFQNFQYPY-WUXMJOGZSA-N 1 2 223.276 2.657 50 30 BFEALO C[C@@H]1CCC[S@+](c2cc(O)ccc2O)C1 ZINC000004578112 176153172 /nfs/dbraw/zinc/15/31/72/176153172.db2.gz XCTARICEHHHDSF-RFAUZJTJSA-O 1 2 225.333 2.505 50 30 BFEALO C[C@@H]1CC[C@@H](C)[S+]1c1cc(O)ccc1O ZINC000004084820 176200439 /nfs/dbraw/zinc/20/04/39/176200439.db2.gz OJTVJPHOXXMYQX-RKDXNWHRSA-O 1 2 225.333 2.646 50 30 BFEALO Fc1ccc(/C=N/NC2=[NH+]CCCCC2)cc1 ZINC000000045532 342671228 /nfs/dbraw/zinc/67/12/28/342671228.db2.gz PWWMTBKMVGMFBJ-MHWRWJLKSA-N 1 2 233.290 2.722 50 30 BFEALO C=CCN(CC=C)c1ccc([NH3+])cc1C ZINC000066341713 166337714 /nfs/dbraw/zinc/33/77/14/166337714.db2.gz VRBVJPXVMZMHLQ-UHFFFAOYSA-N 1 2 202.301 2.756 50 30 BFEALO N/C(CCCOc1cccc2ccccc21)=[NH+]\O ZINC000019429604 181182032 /nfs/dbraw/zinc/18/20/32/181182032.db2.gz UDCGHGNFBFOUPQ-UHFFFAOYSA-N 1 2 244.294 2.745 50 30 BFEALO N#Cc1cccc(SCc2[nH]cc[nH+]2)c1 ZINC000095412693 538611395 /nfs/dbraw/zinc/61/13/95/538611395.db2.gz DZMCNRCEENJAAL-UHFFFAOYSA-N 1 2 215.281 2.574 50 30 BFEALO C[C@H]1c2ccc(F)cc2CC[N@H+]1CCC#N ZINC000098012644 384526011 /nfs/dbraw/zinc/52/60/11/384526011.db2.gz DHBJVWYBLHVWGB-JTQLQIEISA-N 1 2 218.275 2.658 50 30 BFEALO C[C@H]1c2ccc(F)cc2CC[N@@H+]1CCC#N ZINC000098012644 384526014 /nfs/dbraw/zinc/52/60/14/384526014.db2.gz DHBJVWYBLHVWGB-JTQLQIEISA-N 1 2 218.275 2.658 50 30 BFEALO CCC/[NH+]=C/c1cc2ccc(C)cc2[nH]c1=O ZINC000009424356 388433947 /nfs/dbraw/zinc/43/39/47/388433947.db2.gz TXKIIIRJYIGRAY-OQLLNIDSSA-N 1 2 228.295 2.665 50 30 BFEALO Cc1nc(C)c(C[N@@H+]2CCC[C@](C)(C#N)C2)s1 ZINC000612166538 491135228 /nfs/dbraw/zinc/13/52/28/491135228.db2.gz VLMVWJKNBNBCGH-CYBMUJFWSA-N 1 2 249.383 2.886 50 30 BFEALO Cc1nc(C)c(C[N@H+]2CCC[C@](C)(C#N)C2)s1 ZINC000612166538 491135229 /nfs/dbraw/zinc/13/52/29/491135229.db2.gz VLMVWJKNBNBCGH-CYBMUJFWSA-N 1 2 249.383 2.886 50 30 BFEALO N#Cc1ccccc1[NH+]=CN1CCCCC1 ZINC000252609528 526741941 /nfs/dbraw/zinc/74/19/41/526741941.db2.gz HTXOPQWFLWYHOQ-UHFFFAOYSA-N 1 2 213.284 2.704 50 30 BFEALO Cc1ccc(NC2=[NH+]C[C@H](C)S2)cc1 ZINC000000972878 178359016 /nfs/dbraw/zinc/35/90/16/178359016.db2.gz AOYUFMHJLUCTHN-VIFPVBQESA-N 1 2 206.314 2.707 50 30 BFEALO Cc1nc(C)c(C[NH2+]CC2(C#N)CCCCC2)o1 ZINC000600181613 342697551 /nfs/dbraw/zinc/69/75/51/342697551.db2.gz WJJMLPKQGXGTSY-UHFFFAOYSA-N 1 2 247.342 2.855 50 30 BFEALO OC[C@@H](Cc1ccccc1)/[NH+]=C/c1ccccc1 ZINC000006529719 183105610 /nfs/dbraw/zinc/10/56/10/183105610.db2.gz XPAUYOLNAAYWDN-QRYYFKOISA-N 1 2 239.318 2.709 50 30 BFEALO c1ccc(NC2=[NH+]CCCCS2)cc1 ZINC000012341647 183387581 /nfs/dbraw/zinc/38/75/81/183387581.db2.gz ZRLLGZXMGFLFHR-UHFFFAOYSA-N 1 2 206.314 2.791 50 30 BFEALO CC(C)N=C1NC(=[NH+]C(C)C)c2ccccc21 ZINC000017248316 384486179 /nfs/dbraw/zinc/48/61/79/384486179.db2.gz KQLKMLZRRHBJGH-UHFFFAOYSA-N 1 2 229.327 2.600 50 30 BFEALO CCCC/[NH+]=C\c1nc2ccccc2n1C ZINC000051012476 384732404 /nfs/dbraw/zinc/73/24/04/384732404.db2.gz RAQZDIVPEIVCQD-UVTDQMKNSA-N 1 2 215.300 2.792 50 30 BFEALO C[N@H+](Cc1cscn1)Cc1ccc(C#N)cc1 ZINC000046528281 386666706 /nfs/dbraw/zinc/66/67/06/386666706.db2.gz GLWOTKDCPGGCLE-UHFFFAOYSA-N 1 2 243.335 2.647 50 30 BFEALO C[N@@H+](Cc1cscn1)Cc1ccc(C#N)cc1 ZINC000046528281 386666714 /nfs/dbraw/zinc/66/67/14/386666714.db2.gz GLWOTKDCPGGCLE-UHFFFAOYSA-N 1 2 243.335 2.647 50 30 BFEALO C=C1CCCN(c2cc[nH+]c(C3CC3)n2)C1 ZINC000575607303 387394630 /nfs/dbraw/zinc/39/46/30/387394630.db2.gz ZLGVIQNMDKQKJL-UHFFFAOYSA-N 1 2 215.300 2.510 50 30 BFEALO CCC[NH+]=Cc1cc2ccccc2[nH]c1=O ZINC000009463765 388436349 /nfs/dbraw/zinc/43/63/49/388436349.db2.gz HSTVOUIDNAUGLX-NTEUORMPSA-N 1 2 214.268 2.769 50 30 BFEALO Cc1ccc(C)c([C@@H](O)C[N@@H+](C)[C@H](C)CC#N)c1 ZINC000108105020 411142353 /nfs/dbraw/zinc/14/23/53/411142353.db2.gz JBKLWIYZLQHJKG-HIFRSBDPSA-N 1 2 246.354 2.571 50 30 BFEALO Cc1ccc(C)c([C@@H](O)C[N@H+](C)[C@H](C)CC#N)c1 ZINC000108105020 411142354 /nfs/dbraw/zinc/14/23/54/411142354.db2.gz JBKLWIYZLQHJKG-HIFRSBDPSA-N 1 2 246.354 2.571 50 30 BFEALO C[NH+](C)/C=C/c1nc(C(F)(F)F)c(C#N)s1 ZINC000052530577 172350455 /nfs/dbraw/zinc/35/04/55/172350455.db2.gz BHDFFHFUQCAESY-ONEGZZNKSA-N 1 2 247.245 2.566 50 30 BFEALO CN1CCO/C1=[NH+]/c1ccc(Cl)c(Cl)c1 ZINC000101922383 173098434 /nfs/dbraw/zinc/09/84/34/173098434.db2.gz RFRGNHFKUJIHDA-JLHYYAGUSA-N 1 2 245.109 2.943 50 30 BFEALO COCC[N@H+](CCC#N)Cc1c(C)cccc1C ZINC000072689692 174289306 /nfs/dbraw/zinc/28/93/06/174289306.db2.gz NIZWABDGIXBZEB-UHFFFAOYSA-N 1 2 246.354 2.666 50 30 BFEALO COCC[N@@H+](CCC#N)Cc1c(C)cccc1C ZINC000072689692 174289308 /nfs/dbraw/zinc/28/93/08/174289308.db2.gz NIZWABDGIXBZEB-UHFFFAOYSA-N 1 2 246.354 2.666 50 30 BFEALO C[C@H]1CCC[S@@+](c2cc(O)ccc2O)C1 ZINC000004578115 177144316 /nfs/dbraw/zinc/14/43/16/177144316.db2.gz XCTARICEHHHDSF-VFZGTOFNSA-O 1 2 225.333 2.505 50 30 BFEALO C[C@H]1C[N@H+](CCC#N)[C@@H]1c1ccccc1 ZINC000081574923 177247213 /nfs/dbraw/zinc/24/72/13/177247213.db2.gz IHBGPAIJCXSXBC-AAEUAGOBSA-N 1 2 200.285 2.593 50 30 BFEALO C[C@H]1C[N@@H+](CCC#N)[C@@H]1c1ccccc1 ZINC000081574923 177247214 /nfs/dbraw/zinc/24/72/14/177247214.db2.gz IHBGPAIJCXSXBC-AAEUAGOBSA-N 1 2 200.285 2.593 50 30 BFEALO