smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#C[C@H]1CC[C@H]([NH2+]C2CCC(F)(F)CC2)C1 ZINC000335620990 136239785 /nfs/dbraw/zinc/23/97/85/136239785.db2.gz ZHESNWDVXXVSOA-ONGXEEELSA-N 1 0 228.286 2.846 50 30 BFEARO C[NH+]=C(NCc1ccccc1)NC1CCCCC1 ZINC000072271869 343122312 /nfs/dbraw/zinc/12/23/12/343122312.db2.gz VOCKLDUYKBANIU-UHFFFAOYSA-N 1 0 245.370 2.684 50 30 BFEARO C[C@H]([NH2+][C@H]1CC[C@H](C#N)C1)c1cccc(O)c1 ZINC000282255064 343646421 /nfs/dbraw/zinc/64/64/21/343646421.db2.gz JQVJPVQSSRUJML-GVXVVHGQSA-N 1 0 230.311 2.735 50 30 BFEARO N#CCCCC[N@@H+]1CCC[C@@H]1c1ccc[nH]1 ZINC000169975434 187304250 /nfs/dbraw/zinc/30/42/50/187304250.db2.gz GYBFWVBWDAPOOK-CYBMUJFWSA-N 1 0 217.316 2.845 50 30 BFEARO C=C(C)CN1CC[N@@H+](C)CC12CCCCC2 ZINC000081597466 187360979 /nfs/dbraw/zinc/36/09/79/187360979.db2.gz NUBNNNCQVAXVSH-UHFFFAOYSA-N 1 0 222.376 2.513 50 30 BFEARO C#CC[N+](C)(C)[C@H](C#Cc1ccccc1)CC=C ZINC000001833687 187364137 /nfs/dbraw/zinc/36/41/37/187364137.db2.gz LYDJZEBXXNBKNQ-KRWDZBQOSA-N 1 0 238.354 2.692 50 30 BFEARO Cc1cccc[n+]1CC(=O)c1ccc(Cl)cc1 ZINC000001593407 179234793 /nfs/dbraw/zinc/23/47/93/179234793.db2.gz BORRMYLVRDFGEY-UHFFFAOYSA-N 1 0 246.717 2.819 50 30 BFEARO C=CCC[N@H+](Cc1ccncc1)C1CC1 ZINC000093222361 166262405 /nfs/dbraw/zinc/26/24/05/166262405.db2.gz HACGZECVUSDMMM-UHFFFAOYSA-N 1 0 202.301 2.622 50 30 BFEARO N#CCCC[N@@H+]1CCC[C@H]1Cc1ccccc1 ZINC000055504921 181036202 /nfs/dbraw/zinc/03/62/02/181036202.db2.gz RKIBMTDZOXMVPC-HNNXBMFYSA-N 1 0 228.339 2.997 50 30 BFEARO N#C[C@H]1CC[C@@H]([NH2+]Cc2cccc(F)c2)C1 ZINC000335283973 181069955 /nfs/dbraw/zinc/06/99/55/181069955.db2.gz YANVRKGFGVMFNW-GXFFZTMASA-N 1 0 218.275 2.608 50 30 BFEARO N#Cc1ccccc1OCCC[NH2+]C1CCCC1 ZINC000002845375 181148963 /nfs/dbraw/zinc/14/89/63/181148963.db2.gz WRCZQIVOPXJWRT-UHFFFAOYSA-N 1 0 244.338 2.859 50 30 BFEARO C=C(C)[C@H]1CC=C(C[NH+]2CCC(O)CC2)CC1 ZINC000004988974 355354987 /nfs/dbraw/zinc/35/49/87/355354987.db2.gz JARDXKIBQBFSOC-AWEZNQCLSA-N 1 0 235.371 2.746 50 30 BFEARO CCN1C=CC=C/C1=C/C=C1\C=CC=CC1=O ZINC000409415898 356389388 /nfs/dbraw/zinc/38/93/88/356389388.db2.gz NTVFYYIBNJTPSJ-MBGGJNPXSA-N 1 0 225.291 2.897 50 30 BFEARO [NH3+]CC#Cc1cc(C(F)(F)F)ccc1Cl ZINC000091690043 181345980 /nfs/dbraw/zinc/34/59/80/181345980.db2.gz YNYPKLWHECYFHL-UHFFFAOYSA-N 1 0 233.620 2.669 50 30 BFEARO COC(C)(C)C[C@H](C)[NH2+]Cc1ccc(C#N)cc1 ZINC000037748363 364578414 /nfs/dbraw/zinc/57/84/14/364578414.db2.gz NGQNPAOXRJCLQT-LBPRGKRZSA-N 1 0 246.354 2.851 50 30 BFEARO C[N@H+]1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1 ZINC000012336371 370848935 /nfs/dbraw/zinc/84/89/35/370848935.db2.gz HNOKHIURIJOQKM-UHFFFAOYSA-N 1 0 237.306 2.758 50 30 BFEARO CCCCNC(=[NH2+])Nc1ccc(C)c(F)c1 ZINC000071847200 374307987 /nfs/dbraw/zinc/30/79/87/374307987.db2.gz APJGRVYFOZRTOE-UHFFFAOYSA-N 1 0 223.295 2.661 50 30 BFEARO C=C(C)C[N@@H+]1CCCC[C@@H]1Cn1cc(C)cn1 ZINC000071878574 374319872 /nfs/dbraw/zinc/31/98/72/374319872.db2.gz TXOGOARVJGFGRC-CQSZACIVSA-N 1 0 233.359 2.622 50 30 BFEARO C=C(Cl)CN1CCC([NH+]2CCCCC2)CC1 ZINC000052004545 385602045 /nfs/dbraw/zinc/60/20/45/385602045.db2.gz OAPWGQBFMDUVQG-UHFFFAOYSA-N 1 0 242.794 2.689 50 30 BFEARO C=CCOc1ccccc1OCC[NH+](CC)CC ZINC000004842754 386787611 /nfs/dbraw/zinc/78/76/11/386787611.db2.gz SARSRAGWCZCZDB-UHFFFAOYSA-N 1 0 249.354 2.972 50 30 BFEARO COCC#CC[N@@H+]1CC[C@@H](C)C[C@H]1c1ccco1 ZINC000089929883 388373068 /nfs/dbraw/zinc/37/30/68/388373068.db2.gz CMVJSFPNAKVAMC-KGLIPLIRSA-N 1 0 247.338 2.702 50 30 BFEARO C=C(C)CN1CCC[C@H]([NH+]2CCCCC2)C1 ZINC000069586834 388421486 /nfs/dbraw/zinc/42/14/86/388421486.db2.gz DUVJEBUJISEXCA-AWEZNQCLSA-N 1 0 222.376 2.513 50 30 BFEARO N#Cc1cccc(C[NH2+]C2CCCC2)c1 ZINC000019883374 388750788 /nfs/dbraw/zinc/75/07/88/388750788.db2.gz WICMDFYUHKQABX-UHFFFAOYSA-N 1 0 200.285 2.590 50 30 BFEARO CCC[C@@H]1COCCN1Cc1ccccc1C#N ZINC000067691535 388700080 /nfs/dbraw/zinc/70/00/80/388700080.db2.gz VIKHBIVZRKMSPJ-OAHLLOKOSA-N 1 0 244.338 2.559 50 30 BFEARO C=CCC[C@H](CC)[NH2+][C@@H](C)[C@@H]1CCCO1 ZINC000095420222 166301277 /nfs/dbraw/zinc/30/12/77/166301277.db2.gz MTSQDODKZFGCOJ-AVGNSLFASA-N 1 0 211.349 2.888 50 30 BFEARO C=CC[NH+]1CCC([C@@H](O)c2ccccc2)CC1 ZINC000042634817 166352791 /nfs/dbraw/zinc/35/27/91/166352791.db2.gz MSAQDJFDEFLSLP-HNNXBMFYSA-N 1 0 231.339 2.618 50 30 BFEARO C=CC[N@@H+]1CCc2cc(OC)c(OC)cc2[C@H]1C ZINC000000344098 166359333 /nfs/dbraw/zinc/35/93/33/166359333.db2.gz IPBZWOHTYPFMTH-LLVKDONJSA-N 1 0 247.338 2.809 50 30 BFEARO C=CC[NH2+]CCCOc1cccc(OCC)c1 ZINC000003000682 166399232 /nfs/dbraw/zinc/39/92/32/166399232.db2.gz ULWMVXZAOYHRQT-UHFFFAOYSA-N 1 0 235.327 2.630 50 30 BFEARO C=C(Cl)CN1CCC(C[NH+]2CCCC2)CC1 ZINC000047971518 411170932 /nfs/dbraw/zinc/17/09/32/411170932.db2.gz XTIMJHUTFFNUHO-UHFFFAOYSA-N 1 0 242.794 2.547 50 30 BFEARO COc1ccc(C[N@H+](CCCC#N)C2CC2)cc1 ZINC000049975066 175097729 /nfs/dbraw/zinc/09/77/29/175097729.db2.gz YRNHUWKJPZYUHL-UHFFFAOYSA-N 1 0 244.338 2.963 50 30 BFEARO C[C@H]1C[C@H](NC2=[NH+]CCS2)CC(C)(C)C1 ZINC000013658962 177352598 /nfs/dbraw/zinc/35/25/98/177352598.db2.gz CCPFNSMVVHWHSC-UWVGGRQHSA-N 1 0 226.389 2.894 50 30 BFEARO C=CCC[C@H](CC)[NH2+][C@@H](C)[C@H]1CCCO1 ZINC000241383263 518721155 /nfs/dbraw/zinc/72/11/55/518721155.db2.gz MTSQDODKZFGCOJ-RWMBFGLXSA-N 1 0 211.349 2.888 50 30 BFEARO CN1CCC/C1=C\C=[NH+]c1ccccc1 ZINC000334157219 523785759 /nfs/dbraw/zinc/78/57/59/523785759.db2.gz AAYDNUMRZKVGCA-HSPZGYKOSA-N 1 0 200.285 2.998 50 30 BFEARO CS/C(=[NH+]/C1CC1)N1CCC(C)CC1 ZINC000097094335 398224185 /nfs/dbraw/zinc/22/41/85/398224185.db2.gz ZMPQXGPBCKJIRV-VAWYXSNFSA-N 1 0 212.362 2.600 50 30 BFEARO Cc1ccc[n+]([C@H](C)C(=O)c2ccccc2)c1 ZINC000001955967 342713733 /nfs/dbraw/zinc/71/37/33/342713733.db2.gz SIOSLSBEKQQGLM-CYBMUJFWSA-N 1 0 226.299 2.726 50 30 BFEARO CCc1cnc([C@@H](C)[NH2+]CCCC#N)s1 ZINC000097371374 342789043 /nfs/dbraw/zinc/78/90/43/342789043.db2.gz NAWUGUGGUGVDQK-SECBINFHSA-N 1 0 223.345 2.660 50 30 BFEARO Cc1ccc(F)cc1C[NH2+]CCCCC#N ZINC000134534022 342862851 /nfs/dbraw/zinc/86/28/51/342862851.db2.gz JBGLZLDGERHSNB-UHFFFAOYSA-N 1 0 220.291 2.918 50 30 BFEARO CCCCCCCCCN1CC[NH2+]CC1 ZINC000022026804 343037043 /nfs/dbraw/zinc/03/70/43/343037043.db2.gz JXSIBFCQEWUEDI-UHFFFAOYSA-N 1 0 212.381 2.642 50 30 BFEARO CCCC[NH+]=C(NCc1ccccc1)NC(C)C ZINC000072283277 343138750 /nfs/dbraw/zinc/13/87/50/343138750.db2.gz SBLGBRCPPDDANF-UHFFFAOYSA-N 1 0 247.386 2.930 50 30 BFEARO C=CCOc1ccccc1C[NH+]1CCSCC1 ZINC000002489817 187245269 /nfs/dbraw/zinc/24/52/69/187245269.db2.gz ANCBJTYNDGJKLC-UHFFFAOYSA-N 1 0 249.379 2.800 50 30 BFEARO C=C(C)[C@H]1CC=C(C[N@@H+]2CCC[C@H](CO)C2)CC1 ZINC000004987570 343273551 /nfs/dbraw/zinc/27/35/51/343273551.db2.gz QQVARLSXVZRUCB-HOTGVXAUSA-N 1 0 249.398 2.993 50 30 BFEARO CC(C)[C@H](C)[NH2+]Cc1ccc(C#N)cc1 ZINC000020317208 187254314 /nfs/dbraw/zinc/25/43/14/187254314.db2.gz VHZUEIRVAWBFNT-NSHDSACASA-N 1 0 202.301 2.692 50 30 BFEARO C[C@H]([NH2+][C@H]1CC[C@@H](C#N)C1)c1cccc(O)c1 ZINC000282255066 343646403 /nfs/dbraw/zinc/64/64/03/343646403.db2.gz JQVJPVQSSRUJML-LOWVWBTDSA-N 1 0 230.311 2.735 50 30 BFEARO C=CCc1ccc(O[C@@H]2CCC[NH2+]C2)c(OC)c1 ZINC000042775542 187354558 /nfs/dbraw/zinc/35/45/58/187354558.db2.gz BUBHBOVHYOIPOL-CYBMUJFWSA-N 1 0 247.338 2.555 50 30 BFEARO C=CCc1ccc(O[C@H]2CCC[NH2+]C2)c(OC)c1 ZINC000042775546 187355245 /nfs/dbraw/zinc/35/52/45/187355245.db2.gz BUBHBOVHYOIPOL-ZDUSSCGKSA-N 1 0 247.338 2.555 50 30 BFEARO Cc1cnccc1CC[NH2+]C1CCC(C#N)CC1 ZINC000585141608 344173313 /nfs/dbraw/zinc/17/33/13/344173313.db2.gz XYFIFWYTAWQMKV-UHFFFAOYSA-N 1 0 243.354 2.605 50 30 BFEARO Cc1ccccc1[N+](=O)Cc1ccco1 ZINC000005016446 179244879 /nfs/dbraw/zinc/24/48/79/179244879.db2.gz AMHJBANFRJLANP-LCYFTJDESA-N 1 0 201.225 2.849 50 30 BFEARO C=C1C[C@H](C)O[C@H](C(C)(C)C[NH+](C)C)C1 ZINC000003152174 191114237 /nfs/dbraw/zinc/11/42/37/191114237.db2.gz KMOSNQZZROCJCC-RYUDHWBXSA-N 1 0 211.349 2.698 50 30 biogenic BFEARO CN(C)c1ccc(/C=[NH+]/Cc2ccco2)cc1 ZINC000016741326 187934099 /nfs/dbraw/zinc/93/40/99/187934099.db2.gz WQKKDNRSUOSJDT-XNTDXEJSSA-N 1 0 228.295 2.965 50 30 BFEARO C=C(C)CN(C)CC(=O)Nc1c(C)cccc1C ZINC000010275956 188051902 /nfs/dbraw/zinc/05/19/02/188051902.db2.gz YGSLCTYFUZSBLX-UHFFFAOYSA-N 1 0 246.354 2.750 50 30 BFEARO C=CCc1ccc(OC2CC[NH2+]CC2)c(OC)c1 ZINC000042775550 188397186 /nfs/dbraw/zinc/39/71/86/188397186.db2.gz VSGOVNPRJNZPPN-UHFFFAOYSA-N 1 0 247.338 2.555 50 30 BFEARO [NH2+]=C(NCc1ccccc1F)Nc1ccccc1 ZINC000048069748 181179327 /nfs/dbraw/zinc/17/93/27/181179327.db2.gz CGOLVNBMAHRWEI-UHFFFAOYSA-N 1 0 243.285 2.753 50 30 BFEARO CC1(C)CCC[C@](C)(C#CC[NH+]2CCCC2)O1 ZINC000006668121 360559937 /nfs/dbraw/zinc/55/99/37/360559937.db2.gz OHBXFAJTBJTMHD-OAHLLOKOSA-N 1 0 235.371 2.823 50 30 BFEARO C[C@H]1CCc2c(C#N)c([NH+]=CN(C)C)sc2C1 ZINC000245284004 373250361 /nfs/dbraw/zinc/25/03/61/373250361.db2.gz PPICRHSXYDQYOJ-VIFPVBQESA-N 1 0 247.367 2.966 50 30 BFEARO CC(C)[C@@H](c1ccccc1)N(C)CC#N ZINC000071903168 384138090 /nfs/dbraw/zinc/13/80/90/384138090.db2.gz GOCKLLNAZBMHOH-ZDUSSCGKSA-N 1 0 202.301 2.839 50 30 BFEARO O/N=C1/CC[C@@H]2C[N@@H+](C3CCCCC3)C[C@H]2C1 ZINC000034115022 385051937 /nfs/dbraw/zinc/05/19/37/385051937.db2.gz LTSLFNBPLYFMAG-UTBUBNTNSA-N 1 0 236.359 2.881 50 30 BFEARO CC1([NH2+]Cc2cccc(C#N)c2)CC=CC1 ZINC000585091198 386660395 /nfs/dbraw/zinc/66/03/95/386660395.db2.gz DSQXPZORWIWLTD-UHFFFAOYSA-N 1 0 212.296 2.757 50 30 BFEARO C=CC[NH2+]Cc1ccc(OC)c(Cl)c1 ZINC000020927988 386809267 /nfs/dbraw/zinc/80/92/67/386809267.db2.gz UYZAUPPJVIQPJM-UHFFFAOYSA-N 1 0 211.692 2.624 50 30 BFEARO C[C@@]1([N+](=O)Cc2ccccc2F)CCCCC1=O ZINC000100099708 387471467 /nfs/dbraw/zinc/47/14/67/387471467.db2.gz YXZNAPPRZBRYDY-DWKHYPNZSA-N 1 0 249.285 2.657 50 30 BFEARO C=CCC1(CC=C)CCC[N@@H+]1Cc1ncc[nH]1 ZINC000065375964 388260224 /nfs/dbraw/zinc/26/02/24/388260224.db2.gz WYQRUTIGWZSXIR-UHFFFAOYSA-N 1 0 231.343 2.897 50 30 BFEARO CC[N@H+](CCCC#N)C[C@@H](O)c1ccc(C)cc1 ZINC000076015789 388369330 /nfs/dbraw/zinc/36/93/30/388369330.db2.gz UKUMRCOILPLEAK-OAHLLOKOSA-N 1 0 246.354 2.654 50 30 BFEARO C#CC[N@H+]1CCC[C@@]2(CCO[C@@](C)(CC)C2)C1 ZINC000058189448 388377623 /nfs/dbraw/zinc/37/76/23/388377623.db2.gz YZKWUMWYGAQFHQ-GJZGRUSLSA-N 1 0 235.371 2.681 50 30 biogenic BFEARO C=C(C)CN1CCC[C@@H]([NH+]2CCCCC2)C1 ZINC000069586836 388421621 /nfs/dbraw/zinc/42/16/21/388421621.db2.gz DUVJEBUJISEXCA-CQSZACIVSA-N 1 0 222.376 2.513 50 30 BFEARO C[C@H](CC[NH+]=C(N(C)C)N(C)C)c1ccccc1 ZINC000225547657 388835955 /nfs/dbraw/zinc/83/59/55/388835955.db2.gz MOXOKHHWKGWBMI-CYBMUJFWSA-N 1 0 247.386 2.659 50 30 BFEARO C=CC[NH+](CC=C)Cc1cc(F)ccc1N ZINC000042783832 166334975 /nfs/dbraw/zinc/33/49/75/166334975.db2.gz CUAMLMXCEOPSIJ-UHFFFAOYSA-N 1 0 220.291 2.582 50 30 BFEARO C=CC[NH2+]CCOc1ccc(OC(C)C)cc1 ZINC000004843129 166398950 /nfs/dbraw/zinc/39/89/50/166398950.db2.gz UPIIEGYDXBADTD-UHFFFAOYSA-N 1 0 235.327 2.628 50 30 BFEARO CC(C)NC(=CC=[NH+]C(C)C)Cc1ccccn1 ZINC000106395685 411124538 /nfs/dbraw/zinc/12/45/38/411124538.db2.gz LFFFAFNEHLFNBR-XHBVVQANSA-N 1 0 245.370 2.985 50 30 BFEARO CC1CC[NH+](CCOc2ccccc2C#N)CC1 ZINC000004841423 168180832 /nfs/dbraw/zinc/18/08/32/168180832.db2.gz IQANBCOTFJPHNH-UHFFFAOYSA-N 1 0 244.338 2.669 50 30 BFEARO CC1CC[NH+](CCOc2ccc(C#N)cc2)CC1 ZINC000004841330 168181522 /nfs/dbraw/zinc/18/15/22/168181522.db2.gz BMRNQMARNOJXCC-UHFFFAOYSA-N 1 0 244.338 2.669 50 30 BFEARO CC1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000019804663 168184448 /nfs/dbraw/zinc/18/44/48/168184448.db2.gz CSHDBZOBKRBPGW-UHFFFAOYSA-N 1 0 214.312 2.790 50 30 BFEARO CC[C@@H]1C[N@H+](CCCCC#N)CCS1 ZINC000076072996 171078403 /nfs/dbraw/zinc/07/84/03/171078403.db2.gz HNVLDJOAMSKXQH-LLVKDONJSA-N 1 0 212.362 2.508 50 30 BFEARO CC[C@@H]1c2ccccc2CCN1CCC#N ZINC000071907879 171162319 /nfs/dbraw/zinc/16/23/19/171162319.db2.gz AFVTTYNZOZEAQJ-CQSZACIVSA-N 1 0 214.312 2.909 50 30 BFEARO CCc1ccc(C)[n+](CC(=O)c2cccs2)c1 ZINC000008427820 171789166 /nfs/dbraw/zinc/78/91/66/171789166.db2.gz UVDJXESGLSYDMV-UHFFFAOYSA-N 1 0 246.355 2.789 50 30 BFEARO CN(C)/C=[NH+]/c1sc2c(c1C#N)CCCC2 ZINC000100843349 172351557 /nfs/dbraw/zinc/35/15/57/172351557.db2.gz ARSRUQWMZUTUAG-RIYZIHGNSA-N 1 0 233.340 2.720 50 30 BFEARO CN(C)/C=[NH+]/c1c(C=O)[nH]c2ccc(Cl)cc21 ZINC000100978978 172352172 /nfs/dbraw/zinc/35/21/72/172352172.db2.gz MLKQACRDXMJEEV-VGOFMYFVSA-N 1 0 249.701 2.855 50 30 BFEARO C[C@@H]1CC[N@H+](CCC#N)[C@@H]2CCCC[C@@H]12 ZINC000229649828 176168170 /nfs/dbraw/zinc/16/81/70/176168170.db2.gz YUBPZRYARLEOFT-FRRDWIJNSA-N 1 0 206.333 2.801 50 30 BFEARO C[C@@H]1C/C(=N/O)[C@@H](C)C[N@@H+]1Cc1ccccc1 ZINC000012416444 177266043 /nfs/dbraw/zinc/26/60/43/177266043.db2.gz VJXBICUWSHNVFV-WDHIUNPCSA-N 1 0 232.327 2.747 50 30 BFEARO CS[C@@H]1CCC[C@H]1[N@H+](C)CCCCC#N ZINC000107584902 487820101 /nfs/dbraw/zinc/82/01/01/487820101.db2.gz LWKZJABMWPGPEN-VXGBXAGGSA-N 1 0 226.389 2.896 50 30 BFEARO CS[C@@H]1CCC[C@@H]1[N@H+](C)CCCCC#N ZINC000107584898 487820158 /nfs/dbraw/zinc/82/01/58/487820158.db2.gz LWKZJABMWPGPEN-NWDGAFQWSA-N 1 0 226.389 2.896 50 30 BFEARO CC(C)[N@H+](Cc1cccc(C#N)c1)CC(C)(C)O ZINC000084597277 488069395 /nfs/dbraw/zinc/06/93/95/488069395.db2.gz LRGSEJXQKLHHQI-UHFFFAOYSA-N 1 0 246.354 2.540 50 30 BFEARO C/C=C\C=NN(C)C(=N)c1ccccc1 ZINC000254680023 518556240 /nfs/dbraw/zinc/55/62/40/518556240.db2.gz VRLMXMWOCCSAIT-BKENGYKWSA-N 1 0 201.273 2.506 50 30 BFEARO C=C(C)C[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000120948742 518609895 /nfs/dbraw/zinc/60/98/95/518609895.db2.gz LPHWBDUCQIXXJL-SNVBAGLBSA-N 1 0 220.272 2.822 50 30 BFEARO C=C1CCN(CC[C@H]2CCCC[N@H+]2C)CC1 ZINC000253418849 518663752 /nfs/dbraw/zinc/66/37/52/518663752.db2.gz BBYZCFSLSJAGAR-CQSZACIVSA-N 1 0 222.376 2.513 50 30 BFEARO CSC(=Nc1ccccc1F)[NH+]=CN(C)C ZINC000334157446 525292029 /nfs/dbraw/zinc/29/20/29/525292029.db2.gz KBIOJRINECCUEA-UHFFFAOYSA-N 1 0 239.319 2.766 50 30 BFEARO CC#CC[NH2+][C@@H](C)c1cccc(-n2ccnc2)c1 ZINC000189892511 526382568 /nfs/dbraw/zinc/38/25/68/526382568.db2.gz LQBRQNITEZRPMB-ZDUSSCGKSA-N 1 0 239.322 2.546 50 30 BFEARO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCC[C@H]2CO)CC1 ZINC000004021094 633930424 /nfs/dbraw/zinc/93/04/24/633930424.db2.gz FGWKUVQCXOEULL-CABCVRRESA-N 1 0 235.371 2.746 50 30 BFEARO Cc1ccc(C(=O)/C=C/C=C/[NH+](C)C)cc1 ZINC000055484582 640474976 /nfs/dbraw/zinc/47/49/76/640474976.db2.gz DYWHVJSMLDFDOH-KGUOMNFLSA-N 1 0 215.296 2.809 50 30 BFEARO CN(C(=[NH2+])NCCCCC(C)(C)C)C1CC1 ZINC000170594103 361766698 /nfs/dbraw/zinc/76/66/98/361766698.db2.gz FDXIZBYELDEJIP-UHFFFAOYSA-N 1 0 225.380 2.612 50 30 BFEARO CCN(Cc1ccccc1C#N)C[C@H]1CCCO1 ZINC000042337931 361980851 /nfs/dbraw/zinc/98/08/51/361980851.db2.gz WCHYCUQZVDITEC-OAHLLOKOSA-N 1 0 244.338 2.559 50 30 BFEARO O=[N+](Cc1ccncc1)Cc1ccccc1Cl ZINC000012959150 342862277 /nfs/dbraw/zinc/86/22/77/342862277.db2.gz SCMOVZPJXDYZQE-SXGWCWSVSA-N 1 0 246.697 2.864 50 30 BFEARO Cc1ccc(C(=O)C[n+]2ccccc2C)c(C)c1 ZINC000005681532 187248188 /nfs/dbraw/zinc/24/81/88/187248188.db2.gz YNMPRFHHOUESDN-UHFFFAOYSA-N 1 0 240.326 2.782 50 30 BFEARO ON=C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000034428635 343270618 /nfs/dbraw/zinc/27/06/18/343270618.db2.gz KFSOYEAOVNOZNU-OKILXGFUSA-N 1 0 230.311 2.644 50 30 in-vitro BFEARO C=C(C)C[N@H+]1CCC[C@@H]1c1c(C)nn(C)c1C ZINC000071878777 187260445 /nfs/dbraw/zinc/26/04/45/187260445.db2.gz VWDZOMSASZLVKI-CYBMUJFWSA-N 1 0 233.359 2.750 50 30 BFEARO C=CC[N+](CC#CCO)(CCCC)CCCC ZINC000003093371 344443026 /nfs/dbraw/zinc/44/30/26/344443026.db2.gz FUCNETMVUWDHGC-UHFFFAOYSA-N 1 0 238.395 2.585 50 30 BFEARO CC[NH+]1CCC(N=Nc2ccc(C)cc2)CC1 ZINC000004933603 344843779 /nfs/dbraw/zinc/84/37/79/344843779.db2.gz LLIHLOBRWLLPTR-UHFFFAOYSA-N 1 0 231.343 2.879 50 30 BFEARO C[C@@H]([NH2+]Cc1cccc(C#N)c1)c1ccccn1 ZINC000020123292 363005758 /nfs/dbraw/zinc/00/57/58/363005758.db2.gz XVVXNXHTHCMLKK-GFCCVEGCSA-N 1 0 237.306 2.804 50 30 BFEARO N#CCc1ccccc1C[NH+]1CCCCC1 ZINC000000125008 187641148 /nfs/dbraw/zinc/64/11/48/187641148.db2.gz CBGMZSHVKUVUNY-UHFFFAOYSA-N 1 0 214.312 2.739 50 30 BFEARO C#Cc1cccc(N[C@H](C)C2CC[NH+](C)CC2)c1 ZINC000037208537 188325405 /nfs/dbraw/zinc/32/54/05/188325405.db2.gz CRFVMPMYNYBTIQ-CYBMUJFWSA-N 1 0 242.366 2.810 50 30 BFEARO N#CC[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000039214362 181044950 /nfs/dbraw/zinc/04/49/50/181044950.db2.gz QLRIWGFJEARQCE-AWEZNQCLSA-N 1 0 214.312 2.812 50 30 BFEARO N#C[C@@H]1CC[C@H]([NH2+][C@H]2CCCC23CCOCC3)C1 ZINC000253397202 181060986 /nfs/dbraw/zinc/06/09/86/181060986.db2.gz QFKNKGLRIGRHQI-RDBSUJKOSA-N 1 0 248.370 2.618 50 30 BFEARO N#C[C@H]1CCC[C@@H]1[NH2+]CC1(C2CC2)CCC1 ZINC000095462859 181068477 /nfs/dbraw/zinc/06/84/77/181068477.db2.gz VVRJSYSEOLGPFP-YPMHNXCESA-N 1 0 218.344 2.849 50 30 BFEARO N#Cc1ccc(-c2ccccc2C[NH3+])cc1 ZINC000067434057 181095317 /nfs/dbraw/zinc/09/53/17/181095317.db2.gz ZIPLHENYQBYCHT-UHFFFAOYSA-N 1 0 208.264 2.684 50 30 BFEARO N#C[C@@H]1CC[C@@H]([NH+]2CCC(C(F)F)CC2)C1 ZINC000336023659 134056443 /nfs/dbraw/zinc/05/64/43/134056443.db2.gz CSGWRERPDHEXMB-MWLCHTKSSA-N 1 0 228.286 2.656 50 30 BFEARO C=CCOc1ccc(C[NH2+]C[C@H]2CCCO2)cc1 ZINC000002178130 355916391 /nfs/dbraw/zinc/91/63/91/355916391.db2.gz XVHCPCSBBWUDHC-OAHLLOKOSA-N 1 0 247.338 2.520 50 30 BFEARO C[C@H](C1CC1)[N@H+](C)Cc1cccc(C#N)c1 ZINC000035207514 356033218 /nfs/dbraw/zinc/03/32/18/356033218.db2.gz KGZWSCYORIKQTL-LLVKDONJSA-N 1 0 214.312 2.789 50 30 BFEARO NC(=[NH2+])N=NC1CCCCCCCCCCC1 ZINC000004343031 181322828 /nfs/dbraw/zinc/32/28/28/181322828.db2.gz UQYQSGCOBNYDBF-UHFFFAOYSA-N 1 0 238.379 2.921 50 30 BFEARO CCO[C@@H]1C[C@H]([NH2+][C@@H](CC)CC#N)C12CCC2 ZINC000227117133 371788034 /nfs/dbraw/zinc/78/80/34/371788034.db2.gz SAIPQXUFAYWMCZ-RWMBFGLXSA-N 1 0 236.359 2.616 50 30 BFEARO [NH2+]=C(Nc1ccccc1)SCc1ccccn1 ZINC000004115688 372146819 /nfs/dbraw/zinc/14/68/19/372146819.db2.gz CUAIBIVXMUPTLI-UHFFFAOYSA-N 1 0 243.335 2.961 50 30 BFEARO c1ccc(N[NH+]=C2CCCCCN2)cc1 ZINC000003213926 183414157 /nfs/dbraw/zinc/41/41/57/183414157.db2.gz SUFSFDRRYIMJOV-UHFFFAOYSA-N 1 0 203.289 2.576 50 30 BFEARO CC(C)[C@H](O)CC[NH2+][C@@H](C)c1cccc(C#N)c1 ZINC000097034573 384294089 /nfs/dbraw/zinc/29/40/89/384294089.db2.gz NHVZRNFEWNZTGH-SWLSCSKDSA-N 1 0 246.354 2.616 50 30 BFEARO CC[NH+](CC)CC(C)N=Nc1ccccc1 ZINC000013477083 384363125 /nfs/dbraw/zinc/36/31/25/384363125.db2.gz SHBRHXIRAAZLAA-OWBHPGMISA-N 1 0 219.332 2.816 50 30 BFEARO C[C@H](O)C[N@H+](CCCCC#N)C1CCCCC1 ZINC000069918631 384831084 /nfs/dbraw/zinc/83/10/84/384831084.db2.gz OAWSXLDWFDKCPS-ZDUSSCGKSA-N 1 0 238.375 2.696 50 30 BFEARO CC[NH+](CC)CC(C)N=Nc1ccccc1 ZINC000053943698 384812152 /nfs/dbraw/zinc/81/21/52/384812152.db2.gz SHBRHXIRAAZLAA-WYMLVPIESA-N 1 0 219.332 2.816 50 30 BFEARO C#CC[N+](CC)(CC)CC#Cc1ccccc1 ZINC000001252155 386113072 /nfs/dbraw/zinc/11/30/72/386113072.db2.gz DKQZGWKDCSGIRQ-UHFFFAOYSA-N 1 0 226.343 2.528 50 30 BFEARO C=C(C)C[NH2+]Cc1cnc2c(cnn2C(C)C)c1 ZINC000119622517 386631720 /nfs/dbraw/zinc/63/17/20/386631720.db2.gz SCGBAYPCXWPCMM-UHFFFAOYSA-N 1 0 244.342 2.678 50 30 BFEARO C=CC[NH2+]Cc1cccc(Br)c1 ZINC000006855917 386831557 /nfs/dbraw/zinc/83/15/57/386831557.db2.gz GQAFXFFNHAJIOA-UHFFFAOYSA-N 1 0 226.117 2.725 50 30 BFEARO C[N@H+](Cc1ccc(C#N)o1)Cc1ccccc1 ZINC000089361423 387299206 /nfs/dbraw/zinc/29/92/06/387299206.db2.gz PFDWFQHCCGQYIC-UHFFFAOYSA-N 1 0 226.279 2.783 50 30 BFEARO Cc1c(C[NH2+]C2CCC(C)CC2)cc(C#N)n1C ZINC000058157669 388376709 /nfs/dbraw/zinc/37/67/09/388376709.db2.gz AIKZXANPYXNMAC-UHFFFAOYSA-N 1 0 245.370 2.874 50 30 BFEARO C=CC[NH2+][C@H]1CCCOc2ccc(F)cc21 ZINC000130649898 388589067 /nfs/dbraw/zinc/58/90/67/388589067.db2.gz BDSXYINDFNPAFD-LBPRGKRZSA-N 1 0 221.275 2.815 50 30 BFEARO C[C@H]([NH2+]C[C@H](O)C(C)(C)C)c1ccc(C#N)cc1 ZINC000095987903 388799593 /nfs/dbraw/zinc/79/95/93/388799593.db2.gz BDPMHTKXLXABBQ-FZMZJTMJSA-N 1 0 246.354 2.616 50 30 BFEARO C[C@@H](CC#N)[NH2+]C1CCN(c2ccccc2)CC1 ZINC000095946793 388791404 /nfs/dbraw/zinc/79/14/04/388791404.db2.gz RVRFIFCAPYKSJG-ZDUSSCGKSA-N 1 0 243.354 2.547 50 30 BFEARO C=CC[NH2+]Cc1cc2cc(F)ccc2o1 ZINC000119555345 410120713 /nfs/dbraw/zinc/12/07/13/410120713.db2.gz FJZHKXKXBGSZME-UHFFFAOYSA-N 1 0 205.232 2.848 50 30 BFEARO C=CCC[C@H](C)[NH2+]C1CCN(C2CC2)CC1 ZINC000097375018 166299879 /nfs/dbraw/zinc/29/98/79/166299879.db2.gz TWRWFNYLGKPZCH-LBPRGKRZSA-N 1 0 222.376 2.558 50 30 BFEARO C=CC[N@@H+](C[C@H](O)c1ccc(F)cc1)C1CC1 ZINC000096424434 166345939 /nfs/dbraw/zinc/34/59/39/166345939.db2.gz KVVUZZWSZJXQDX-AWEZNQCLSA-N 1 0 235.302 2.510 50 30 BFEARO C=CC[NH2+]CCCCOc1ccc(C)cc1 ZINC000004568375 166399104 /nfs/dbraw/zinc/39/91/04/166399104.db2.gz IXOMBECJHXBKJS-UHFFFAOYSA-N 1 0 219.328 2.930 50 30 BFEARO C=C(C)C[N@@H+](C)CCc1ccc(OC)c(OC)c1 ZINC000048368190 411191523 /nfs/dbraw/zinc/19/15/23/411191523.db2.gz ZTQNWVYGQHFYNI-UHFFFAOYSA-N 1 0 249.354 2.754 50 30 BFEARO CCOC(=O)[C@@H](CC)[n+]1ccc2ccccc2c1 ZINC000005664444 170251302 /nfs/dbraw/zinc/25/13/02/170251302.db2.gz SAAUQWPRGNFVTO-CQSZACIVSA-N 1 0 244.314 2.642 50 30 BFEARO CC[C@@H]1C[C@H](C)C[N@@H+]1C[C@H](C#N)CCC#N ZINC000080660051 171127713 /nfs/dbraw/zinc/12/77/13/171127713.db2.gz MKPAVUYJAQDDIT-RWMBFGLXSA-N 1 0 219.332 2.550 50 30 BFEARO CCn1c(C)[n+](CC)c2cc(C#N)c(Cl)cc21 ZINC000000390942 172135156 /nfs/dbraw/zinc/13/51/56/172135156.db2.gz CRAIMQOPTIXXPJ-UHFFFAOYSA-N 1 0 248.737 2.802 50 30 BFEARO C[NH2+]CC#CCOc1ccccc1C(C)(C)C ZINC000012381771 173324151 /nfs/dbraw/zinc/32/41/51/173324151.db2.gz UAUZVEGDCIURIK-UHFFFAOYSA-N 1 0 231.339 2.586 50 30 BFEARO C[C@H]([NH2+]C[C@@H](O)C(C)(C)C)c1ccc(C#N)cc1 ZINC000095987905 176858648 /nfs/dbraw/zinc/85/86/48/176858648.db2.gz BDPMHTKXLXABBQ-SMDDNHRTSA-N 1 0 246.354 2.616 50 30 BFEARO C[C@H]1C[N@H+](CCc2ccccc2)[C@@H](C)C/C1=N/O ZINC000004712815 177254800 /nfs/dbraw/zinc/25/48/00/177254800.db2.gz RSOJDXFITJOAFZ-CRQJOFGKSA-N 1 0 246.354 2.790 50 30 BFEARO C=CCCCCNC(=[NH2+])Nc1ccc(OC)cc1 ZINC000252501537 518697572 /nfs/dbraw/zinc/69/75/72/518697572.db2.gz UHCXIXLAEYZUHM-UHFFFAOYSA-N 1 0 247.342 2.778 50 30 BFEARO C[N@H+](CCCC#N)CCc1ccc(F)cc1 ZINC000055023571 490261072 /nfs/dbraw/zinc/26/10/72/490261072.db2.gz YIPLGJDCPRGEMO-UHFFFAOYSA-N 1 0 220.291 2.604 50 30 BFEARO C#CC[C@H](C)[NH2+]Cc1csc(C(C)C)n1 ZINC000078932793 491103424 /nfs/dbraw/zinc/10/34/24/491103424.db2.gz RDETZBXRITUXDU-JTQLQIEISA-N 1 0 222.357 2.768 50 30 BFEARO C=CC(=O)N[C@H](C)[C@H]1CCC[N@@H+](C2CCC2)C1 ZINC000328600532 518656089 /nfs/dbraw/zinc/65/60/89/518656089.db2.gz YJSYEBGLPVAYIZ-NEPJUHHUSA-N 1 0 236.359 2.782 50 30 BFEARO C=CCC[C@H](CC)[NH2+][C@@H]1CCCC[C@H]1O ZINC000186803782 518719952 /nfs/dbraw/zinc/71/99/52/518719952.db2.gz WIERRMCYSNNWID-YNEHKIRRSA-N 1 0 211.349 2.624 50 30 BFEARO C[N+](=O)Cc1ccc(Cl)cc1Cl ZINC000205806728 583403748 /nfs/dbraw/zinc/40/37/48/583403748.db2.gz GINWUXORVLUUKS-WZUFQYTHSA-N 1 0 204.056 2.552 50 30 BFEARO C=C(C)C[C@H]1CC=C[C@H](CC(=C)C)[N@@H+]1CCO ZINC000005092633 636120430 /nfs/dbraw/zinc/12/04/30/636120430.db2.gz IVXINRRYVFFQLP-HUUCEWRRSA-N 1 0 235.371 2.910 50 30 BFEARO CC(C)C(N)=[NH+]OCc1ccccc1Cl ZINC000095941862 644781828 /nfs/dbraw/zinc/78/18/28/644781828.db2.gz WMVYOOVVZOGCMO-UHFFFAOYSA-N 1 0 226.707 2.785 50 30 BFEARO C=CCCCCOC(=O)C[C@@H](C[NH3+])CC(C)C ZINC000585124093 972153224 /nfs/dbraw/zinc/15/32/24/972153224.db2.gz QJPBZKPEAQUTOJ-ZDUSSCGKSA-N 1 0 241.375 2.897 50 30 BFEARO Cc1ccc([N+](=O)Cc2ccc(O)cc2)cc1 ZINC000094993251 178361608 /nfs/dbraw/zinc/36/16/08/178361608.db2.gz FWKOFSBOWGBYAI-GDNBJRDFSA-N 1 0 227.263 2.962 50 30 BFEARO C[N+](=O)Cc1ccccc1OCc1ccccc1 ZINC000000169074 342678893 /nfs/dbraw/zinc/67/88/93/342678893.db2.gz BRUDIIMWIFKTOZ-WJDWOHSUSA-N 1 0 241.290 2.825 50 30 BFEARO CC[NH2+][C@]1(c2ccccc2C)CCC=CC1=O ZINC000096027562 342699436 /nfs/dbraw/zinc/69/94/36/342699436.db2.gz MRWNPZGMIRZVNE-HNNXBMFYSA-N 1 0 229.323 2.719 50 30 BFEARO CCO[C@H]1CCC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000042422279 361997089 /nfs/dbraw/zinc/99/70/89/361997089.db2.gz GLCSIRRINDHYCQ-HNNXBMFYSA-N 1 0 244.338 2.559 50 30 BFEARO CCCC[NH+]=C(NCc1ccccc1)NC1CC1 ZINC000072271870 343122313 /nfs/dbraw/zinc/12/23/13/343122313.db2.gz USIOEXMKWXMKQF-UHFFFAOYSA-N 1 0 245.370 2.684 50 30 BFEARO CC(C)N(C=[N+](C(C)C)C(C)C)C(C)C ZINC000038244495 343373272 /nfs/dbraw/zinc/37/32/72/343373272.db2.gz ZGVSCPOCGWSLNJ-UHFFFAOYSA-N 1 0 213.389 2.963 50 30 BFEARO C=C(C)C[N@@H+](C)Cc1cccc(OC)c1OC ZINC000040473616 187355065 /nfs/dbraw/zinc/35/50/65/187355065.db2.gz IAKDQHGPVAEITK-UHFFFAOYSA-N 1 0 235.327 2.712 50 30 BFEARO Cc1ncsc1C[NH2+]C1CCC(C#N)CC1 ZINC000600850291 344382899 /nfs/dbraw/zinc/38/28/99/344382899.db2.gz RZOSKMGVRQZLTL-UHFFFAOYSA-N 1 0 235.356 2.624 50 30 BFEARO C=C(C)C[N@@H+](CC)Cc1ccc(C(=O)OC)cc1 ZINC000000277062 346406050 /nfs/dbraw/zinc/40/60/50/346406050.db2.gz OPBCCIKQSDQUED-UHFFFAOYSA-N 1 0 247.338 2.871 50 30 BFEARO CC(C)(C)[NH2+]CCC(=O)C1=CCCCC1 ZINC000003682851 346578326 /nfs/dbraw/zinc/57/83/26/346578326.db2.gz KRSRASHNAORYMB-UHFFFAOYSA-N 1 0 209.333 2.834 50 30 BFEARO C=CCc1ccccc1OC[C@H]1CCC[NH2+]C1 ZINC000014631191 188052070 /nfs/dbraw/zinc/05/20/70/188052070.db2.gz FQKPPSMMGYQIRJ-ZDUSSCGKSA-N 1 0 231.339 2.794 50 30 BFEARO C=CCOc1ccccc1C[NH2+]CCC ZINC000004820470 188052136 /nfs/dbraw/zinc/05/21/36/188052136.db2.gz BJXHLLXLJVJEOP-UHFFFAOYSA-N 1 0 205.301 2.751 50 30 BFEARO N#CCCC[NH2+]C12CC3CC(CC(C3)C1)C2 ZINC000020038137 188282105 /nfs/dbraw/zinc/28/21/05/188282105.db2.gz VNUSTWJQTDOORI-UHFFFAOYSA-N 1 0 218.344 2.849 50 30 BFEARO C=C(C)[C@@H]1CC[C@H](C)O[C@@H]1C[NH+]1CCCC1 ZINC000004480296 188336898 /nfs/dbraw/zinc/33/68/98/188336898.db2.gz OESHVYGQGUCFKO-MELADBBJSA-N 1 0 223.360 2.842 50 30 biogenic BFEARO N#CCCC[N@@H+]1CC[C@H](c2ccccc2)C1 ZINC000050266835 181035802 /nfs/dbraw/zinc/03/58/02/181035802.db2.gz KZOXCBSLZCPWKY-AWEZNQCLSA-N 1 0 214.312 2.780 50 30 BFEARO N#CCCC[N@@H+]1CCC[C@@H]1Cc1ccccc1 ZINC000055504923 181036163 /nfs/dbraw/zinc/03/61/63/181036163.db2.gz RKIBMTDZOXMVPC-OAHLLOKOSA-N 1 0 228.339 2.997 50 30 BFEARO N#Cc1ccc(C[NH2+]C2CCCC2)cc1 ZINC000019883488 181106943 /nfs/dbraw/zinc/10/69/43/181106943.db2.gz YGOBJQBRAFXJMB-UHFFFAOYSA-N 1 0 200.285 2.590 50 30 BFEARO N#Cc1ccccc1CN1Cc2ccccc2C1=[NH2+] ZINC000100726354 181144877 /nfs/dbraw/zinc/14/48/77/181144877.db2.gz AAQXKENJNQTXEG-UHFFFAOYSA-N 1 0 247.301 2.899 50 30 BFEARO N#Cc1ccccc1OCCC[NH+]1CCCCC1 ZINC000004841030 181149276 /nfs/dbraw/zinc/14/92/76/181149276.db2.gz CVNZGWWICPVBQN-UHFFFAOYSA-N 1 0 244.338 2.813 50 30 BFEARO C=CC[NH2+]C/C=C/COc1ccc(C)cc1 ZINC000016622362 166396450 /nfs/dbraw/zinc/39/64/50/166396450.db2.gz PSABLOGGPJVHPV-SNAWJCMRSA-N 1 0 217.312 2.706 50 30 BFEARO CSc1ccccc1NC1=[NH+]CCC1 ZINC000002638120 358960831 /nfs/dbraw/zinc/96/08/31/358960831.db2.gz PEPMMUUAJQKNLI-UHFFFAOYSA-N 1 0 206.314 2.822 50 30 BFEARO C[N+](=O)CCC(=O)C=Cc1ccc(Cl)cc1 ZINC000005184742 359655380 /nfs/dbraw/zinc/65/53/80/359655380.db2.gz RHHLAUFDBPPMTK-JTMBQFMYSA-N 1 0 237.686 2.523 50 30 BFEARO CCO[C@@H]1C[C@@H]([NH2+][C@H](CC)CC#N)C12CCC2 ZINC000225244502 541482945 /nfs/dbraw/zinc/48/29/45/541482945.db2.gz SAIPQXUFAYWMCZ-JHJVBQTASA-N 1 0 236.359 2.616 50 30 BFEARO O/N=C1\CC[C@@H]2C[N@@H+](C3CCCCC3)C[C@H]2C1 ZINC000004977169 384091131 /nfs/dbraw/zinc/09/11/31/384091131.db2.gz LTSLFNBPLYFMAG-IDNUSFOCSA-N 1 0 236.359 2.881 50 30 BFEARO O/N=C1\CC[C@H]2C[N@@H+](C3CCCCC3)C[C@H]2C1 ZINC000004977168 384092396 /nfs/dbraw/zinc/09/23/96/384092396.db2.gz LTSLFNBPLYFMAG-ZZDFFKCPSA-N 1 0 236.359 2.881 50 30 BFEARO O/N=C1/CC[C@@H]2C[N@@H+](C3CCCCC3)C[C@@H]2C1 ZINC000000366982 384142809 /nfs/dbraw/zinc/14/28/09/384142809.db2.gz LTSLFNBPLYFMAG-PNZORISLSA-N 1 0 236.359 2.881 50 30 BFEARO N#Cc1csc(C[N@@H+]2CCCSCC2)c1 ZINC000097113617 384369866 /nfs/dbraw/zinc/36/98/66/384369866.db2.gz KDSBYNZSELATAU-UHFFFAOYSA-N 1 0 238.381 2.559 50 30 BFEARO CC(C)[C@@H](O)CC[NH2+][C@H](C)c1cccc(C#N)c1 ZINC000097034576 384545149 /nfs/dbraw/zinc/54/51/49/384545149.db2.gz NHVZRNFEWNZTGH-DOMZBBRYSA-N 1 0 246.354 2.616 50 30 BFEARO C=CC[NH2+]Cc1cc(Br)ccc1F ZINC000019875717 384548304 /nfs/dbraw/zinc/54/83/04/384548304.db2.gz GVJOQRHTQSFLBX-UHFFFAOYSA-N 1 0 244.107 2.864 50 30 BFEARO N#Cc1ccc(C[NH2+][C@@H]2CC[C@H](F)C2)cc1 ZINC000309537141 385046933 /nfs/dbraw/zinc/04/69/33/385046933.db2.gz XIUDIPQEBXUWLF-QWHCGFSZSA-N 1 0 218.275 2.538 50 30 BFEARO C=C(CC)COC(=O)C[C@@H](C[NH3+])CC(C)C ZINC000408525576 385216987 /nfs/dbraw/zinc/21/69/87/385216987.db2.gz DMVHOQACNMMVHU-LBPRGKRZSA-N 1 0 227.348 2.507 50 30 BFEARO C=CC[NH2+][C@@H]1CCCOc2ccc(OC)cc21 ZINC000130682808 386175695 /nfs/dbraw/zinc/17/56/95/386175695.db2.gz XEIOTUFCTQDZPE-CYBMUJFWSA-N 1 0 233.311 2.685 50 30 BFEARO C[N+](C)(C)/N=C/C1=C(Cl)CCCC1 ZINC000001722010 387240522 /nfs/dbraw/zinc/24/05/22/387240522.db2.gz ALZPHVFXZWLEPM-XYOKQWHBSA-N 1 0 201.721 2.745 50 30 BFEARO C[N@H+](Cc1cccc(C#N)c1)C1CCCC1 ZINC000037022447 388084927 /nfs/dbraw/zinc/08/49/27/388084927.db2.gz CIKHYSHQZAVDFQ-UHFFFAOYSA-N 1 0 214.312 2.933 50 30 BFEARO C[N@@H+](Cc1ccc(C#N)cc1)C[C@@H]1CCCCO1 ZINC000042240479 388274843 /nfs/dbraw/zinc/27/48/43/388274843.db2.gz QLCJMLLLTXBHEV-HNNXBMFYSA-N 1 0 244.338 2.559 50 30 BFEARO C#CC[N@H+]1CCC[C@]2(CCO[C@](C)(CC)C2)C1 ZINC000058189445 388377774 /nfs/dbraw/zinc/37/77/74/388377774.db2.gz YZKWUMWYGAQFHQ-HUUCEWRRSA-N 1 0 235.371 2.681 50 30 biogenic BFEARO C=C(C)C[N@@H+]1CCCC[C@H]1Cn1cc(C)cn1 ZINC000071878572 388447304 /nfs/dbraw/zinc/44/73/04/388447304.db2.gz TXOGOARVJGFGRC-AWEZNQCLSA-N 1 0 233.359 2.622 50 30 BFEARO C=CCC[C@H](C)[NH2+]Cc1ncc(C)s1 ZINC000134925398 166299495 /nfs/dbraw/zinc/29/94/95/166299495.db2.gz OIHYXBICZYHJBO-VIFPVBQESA-N 1 0 210.346 2.896 50 30 BFEARO C=CCC[C@H](C)[NH2+][C@H]1CCOC(C)(C)C1 ZINC000097375368 166301056 /nfs/dbraw/zinc/30/10/56/166301056.db2.gz JPOXPGYEXYAHTR-RYUDHWBXSA-N 1 0 211.349 2.888 50 30 BFEARO C=CCC[C@H](CC)[NH2+]CC1(O)CCCC1 ZINC000095967951 166301158 /nfs/dbraw/zinc/30/11/58/166301158.db2.gz GIBSCAZIZRGKLE-LBPRGKRZSA-N 1 0 211.349 2.626 50 30 BFEARO CC(C)[C@@H](C)[NH2+]Cc1cccc(C#N)c1 ZINC000020302371 167381408 /nfs/dbraw/zinc/38/14/08/167381408.db2.gz YLDIHABHKPYLKN-LLVKDONJSA-N 1 0 202.301 2.692 50 30 BFEARO COc1cccc(F)c1[C@H](C)[NH2+]CCCC#N ZINC000095985432 175274209 /nfs/dbraw/zinc/27/42/09/175274209.db2.gz SVSNACLLQJYEIG-JTQLQIEISA-N 1 0 236.290 2.789 50 30 BFEARO C=C(C)C[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000120948573 518608536 /nfs/dbraw/zinc/60/85/36/518608536.db2.gz LPHWBDUCQIXXJL-JTQLQIEISA-N 1 0 220.272 2.822 50 30 BFEARO C=CCC[C@H](CC)[NH2+][C@H]1CCCC[C@H]1O ZINC000242106253 518720954 /nfs/dbraw/zinc/72/09/54/518720954.db2.gz WIERRMCYSNNWID-RWMBFGLXSA-N 1 0 211.349 2.624 50 30 BFEARO C=CCC[C@H](O)C[N@H+]1CCCC[C@H](SC)C1 ZINC000246961143 518726230 /nfs/dbraw/zinc/72/62/30/518726230.db2.gz UYYJJBGJANYLBL-STQMWFEESA-N 1 0 243.416 2.531 50 30 BFEARO CC(C)(C)SCC[NH+]1CCC(C#N)CC1 ZINC000252486114 518909088 /nfs/dbraw/zinc/90/90/88/518909088.db2.gz HHJPKQJGCJTYJB-UHFFFAOYSA-N 1 0 226.389 2.754 50 30 BFEARO C#CCN1CCC([NH2+][C@H](C)C2=CCCCC2)CC1 ZINC000820365050 968470832 /nfs/dbraw/zinc/47/08/32/968470832.db2.gz BCGMPOJMITWDDU-CQSZACIVSA-N 1 0 246.398 2.563 50 30 BFEARO CC[NH2+][C@@]1(c2ccccc2C)CCC=CC1=O ZINC000096027563 342699331 /nfs/dbraw/zinc/69/93/31/342699331.db2.gz MRWNPZGMIRZVNE-OAHLLOKOSA-N 1 0 229.323 2.719 50 30 BFEARO Cc1csc(C)[n+]1CC(=O)c1ccccc1 ZINC000001668335 342707796 /nfs/dbraw/zinc/70/77/96/342707796.db2.gz QLMZQYVUQRXSGV-UHFFFAOYSA-N 1 0 232.328 2.535 50 30 BFEARO Cc1ccc[n+](CC(=O)c2ccc(F)cc2)c1C ZINC000003129737 342730785 /nfs/dbraw/zinc/73/07/85/342730785.db2.gz JRZAVWPPCVMLDX-UHFFFAOYSA-N 1 0 244.289 2.613 50 30 BFEARO CCN(Cc1ccccc1C#N)C[C@@H]1CCCO1 ZINC000042337930 361980497 /nfs/dbraw/zinc/98/04/97/361980497.db2.gz WCHYCUQZVDITEC-HNNXBMFYSA-N 1 0 244.338 2.559 50 30 BFEARO C=C(C)[C@H]1CC=C(C[NH+]2CCN(C)CC2)CC1 ZINC000022586667 187207059 /nfs/dbraw/zinc/20/70/59/187207059.db2.gz XSAHZPXCUZAEIA-HNNXBMFYSA-N 1 0 234.387 2.536 50 30 BFEARO Cc1ccc(C(=O)C[n+]2cc(C)cc(C)c2)cc1 ZINC000001832571 187245677 /nfs/dbraw/zinc/24/56/77/187245677.db2.gz ZTGDSBFRYXYJKX-UHFFFAOYSA-N 1 0 240.326 2.782 50 30 BFEARO C=C(C)[C@H]1CC=C(C[N@@H+]2CCC[C@@H](CO)C2)CC1 ZINC000000219494 343269581 /nfs/dbraw/zinc/26/95/81/343269581.db2.gz QQVARLSXVZRUCB-CVEARBPZSA-N 1 0 249.398 2.993 50 30 BFEARO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCC[C@@H](CO)C2)CC1 ZINC000004022280 343273085 /nfs/dbraw/zinc/27/30/85/343273085.db2.gz QQVARLSXVZRUCB-HZPDHXFCSA-N 1 0 249.398 2.993 50 30 BFEARO C#CC[C@H](C)[NH2+]Cc1csc(C(C)(C)C)n1 ZINC000078932761 166204949 /nfs/dbraw/zinc/20/49/49/166204949.db2.gz NPIHUFJLBAWDLT-JTQLQIEISA-N 1 0 236.384 2.942 50 30 BFEARO C[NH+]=C(NCc1cc2ccccc2o1)NC(C)C ZINC000072283271 537903383 /nfs/dbraw/zinc/90/33/83/537903383.db2.gz SBRGYCDPRKVCDR-UHFFFAOYSA-N 1 0 245.326 2.506 50 30 BFEARO COCc1ccccc1NC(=[NH2+])NCC=C(C)C ZINC000191151157 345992769 /nfs/dbraw/zinc/99/27/69/345992769.db2.gz RWGUQFHGCHEQGI-UHFFFAOYSA-N 1 0 247.342 2.526 50 30 BFEARO CSC(=Nc1ccccc1)[NH+]=CN(C)C ZINC000380462356 350853260 /nfs/dbraw/zinc/85/32/60/350853260.db2.gz LSIPRERFGOLUIE-UHFFFAOYSA-N 1 0 221.329 2.627 50 30 BFEARO C#CC[N+]1(CC#Cc2ccccc2)CCCCC1 ZINC000002227510 187712418 /nfs/dbraw/zinc/71/24/18/187712418.db2.gz WPOKQAYNGSQLFE-UHFFFAOYSA-N 1 0 238.354 2.672 50 30 BFEARO C=CC[N@@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000044890621 352477723 /nfs/dbraw/zinc/47/77/23/352477723.db2.gz CXWVWJZQKIBLGU-UHFFFAOYSA-N 1 0 241.338 2.549 50 30 BFEARO C=C(C)C[N@@H+](CC)Cc1ccc([N+](=O)[O-])o1 ZINC000000215969 188272523 /nfs/dbraw/zinc/27/25/23/188272523.db2.gz QFURUOKWFGILLN-UHFFFAOYSA-N 1 0 224.260 2.586 50 30 BFEARO C[C@H]1C[C@@H](NC2=[NH+]CCS2)CC(C)(C)C1 ZINC000013658957 188280286 /nfs/dbraw/zinc/28/02/86/188280286.db2.gz CCPFNSMVVHWHSC-VHSXEESVSA-N 1 0 226.389 2.894 50 30 BFEARO N#CCCC[N@@H+]1CCC[C@H]2CCCC[C@@H]21 ZINC000035174422 181035747 /nfs/dbraw/zinc/03/57/47/181035747.db2.gz HWNDORSIEYMORI-OLZOCXBDSA-N 1 0 206.333 2.945 50 30 BFEARO C=C(C)C[N@@H+](CC)Cc1ccccc1O ZINC000000277570 355893232 /nfs/dbraw/zinc/89/32/32/355893232.db2.gz SZXPPOKZNFWDST-UHFFFAOYSA-N 1 0 205.301 2.790 50 30 BFEARO C=C(C)C[N@@H+](CC)C1CCN(CCC)CC1 ZINC000000279659 355893590 /nfs/dbraw/zinc/89/35/90/355893590.db2.gz CSYDINQCPOWTHV-UHFFFAOYSA-N 1 0 224.392 2.759 50 30 BFEARO C[n+]1cccc(C(=O)/C=C/C=C(Cl)Cl)c1 ZINC000003137050 356362606 /nfs/dbraw/zinc/36/26/06/356362606.db2.gz HWUBMJKDLQQWBS-GORDUTHDSA-N 1 0 243.113 2.569 50 30 BFEARO CCOc1ccccc1C(=N[N+]#N)NO ZINC000685939449 538886533 /nfs/dbraw/zinc/88/65/33/538886533.db2.gz VFDJAIHOLVDPNC-XFXZXTDPSA-N 1 0 206.205 2.531 50 30 BFEARO C[C@H]([NH2+][C@@H]1CC[C@@H](C#N)C1)c1cccc(O)c1 ZINC000282255039 371455812 /nfs/dbraw/zinc/45/58/12/371455812.db2.gz JQVJPVQSSRUJML-DMDPSCGWSA-N 1 0 230.311 2.735 50 30 BFEARO C[C@H](C1CC1)[N@H+](CCC#N)C[C@@H]1CCC=CO1 ZINC000225579872 371556635 /nfs/dbraw/zinc/55/66/35/371556635.db2.gz OIOUTVUEKAZJHD-OCCSQVGLSA-N 1 0 234.343 2.693 50 30 BFEARO C=C1C[C@@H](C)O[C@H](C(C)(C)C[NH+](C)C)C1 ZINC000003152175 371891145 /nfs/dbraw/zinc/89/11/45/371891145.db2.gz KMOSNQZZROCJCC-NEPJUHHUSA-N 1 0 211.349 2.698 50 30 biogenic BFEARO OC1(C#CC[NH+]2CCCCCC2)CCCCC1 ZINC000000185616 183016165 /nfs/dbraw/zinc/01/61/65/183016165.db2.gz KIZAODKUFDDCRP-UHFFFAOYSA-N 1 0 235.371 2.561 50 30 BFEARO CC[C@H]1c2ccccc2CCN1CCC#N ZINC000071907880 384156618 /nfs/dbraw/zinc/15/66/18/384156618.db2.gz AFVTTYNZOZEAQJ-AWEZNQCLSA-N 1 0 214.312 2.909 50 30 BFEARO C[n+]1c2ccccc2c(C#N)c2ccccc21 ZINC000004829935 384682677 /nfs/dbraw/zinc/68/26/77/384682677.db2.gz HJFDHFMIUUSMMA-UHFFFAOYSA-N 1 0 219.267 2.689 50 30 BFEARO O=C1C=C([NH2+]Nc2ccccc2)CCC1 ZINC000107236220 384959223 /nfs/dbraw/zinc/95/92/23/384959223.db2.gz ASBKHKGFGCNQJB-KAMYIIQDSA-N 1 0 202.257 2.598 50 30 BFEARO C[C@](CO)([NH2+]CCCCC#N)C1CCCCC1 ZINC000096420066 385148961 /nfs/dbraw/zinc/14/89/61/385148961.db2.gz GRWMYIGSHKZPKC-CQSZACIVSA-N 1 0 238.375 2.601 50 30 BFEARO CC1(C)C[N@H+](CCCC#N)CC2(CCCC2)O1 ZINC000190981054 386141535 /nfs/dbraw/zinc/14/15/35/386141535.db2.gz CNUYGONKHWOHCS-UHFFFAOYSA-N 1 0 236.359 2.714 50 30 BFEARO C[C@@H](C#N)C[NH2+]CC[C@H](C)c1ccccc1 ZINC000054181871 387384010 /nfs/dbraw/zinc/38/40/10/387384010.db2.gz TWQGHZWRPWTFBH-STQMWFEESA-N 1 0 216.328 2.929 50 30 BFEARO C[C@H](C#N)C[NH2+]CC[C@H](C)c1ccccc1 ZINC000054181874 387383601 /nfs/dbraw/zinc/38/36/01/387383601.db2.gz TWQGHZWRPWTFBH-OLZOCXBDSA-N 1 0 216.328 2.929 50 30 BFEARO N#CC[C@H]1C[N@@H+]2CC[C@H]1[C@H](c1ccccc1)C2 ZINC000239403320 387937458 /nfs/dbraw/zinc/93/74/58/387937458.db2.gz RTHQMNDUVQEPLS-ZNMIVQPWSA-N 1 0 226.323 2.636 50 30 BFEARO FC(F)(F)Oc1ccc(NC2=[NH+]CCC2)cc1 ZINC000002638056 388347477 /nfs/dbraw/zinc/34/74/77/388347477.db2.gz SIGPALVZVKZPSC-UHFFFAOYSA-N 1 0 244.216 2.999 50 30 BFEARO CC[C@H]1C[N@H+](CCCCC#N)CCS1 ZINC000076072999 388372960 /nfs/dbraw/zinc/37/29/60/388372960.db2.gz HNVLDJOAMSKXQH-NSHDSACASA-N 1 0 212.362 2.508 50 30 BFEARO C=C(C)C[NH2+][C@H](c1cccnc1)C1CCOCC1 ZINC000253432438 388593338 /nfs/dbraw/zinc/59/33/38/388593338.db2.gz KJJHICBJFUPMES-HNNXBMFYSA-N 1 0 246.354 2.715 50 30 BFEARO C=CC[NH2+][C@H](C)c1nc2ccccc2n1CC ZINC000095941264 388791271 /nfs/dbraw/zinc/79/12/71/388791271.db2.gz RAQFVAYVTZGHGG-LLVKDONJSA-N 1 0 229.327 2.893 50 30 BFEARO N#C[C@@H]1CC[C@H]([NH+]2CCC(C(F)F)CC2)C1 ZINC000336023658 134056276 /nfs/dbraw/zinc/05/62/76/134056276.db2.gz CSGWRERPDHEXMB-KOLCDFICSA-N 1 0 228.286 2.656 50 30 BFEARO C#Cc1cccc(N[C@@H](C)C2CC[NH+](C)CC2)c1 ZINC000037208536 166223531 /nfs/dbraw/zinc/22/35/31/166223531.db2.gz CRFVMPMYNYBTIQ-ZDUSSCGKSA-N 1 0 242.366 2.810 50 30 BFEARO C=CC[N@@H+](C)[C@H](C)c1ccccc1OC ZINC000047886949 166325091 /nfs/dbraw/zinc/32/50/91/166325091.db2.gz HIMKOFKWRVLYEQ-LLVKDONJSA-N 1 0 205.301 2.874 50 30 BFEARO C=CC[NH+](CC=C)Cc1ccc(OC)c(OC)c1 ZINC000004616866 166333906 /nfs/dbraw/zinc/33/39/06/166333906.db2.gz FRNCBJHMDHLQPB-UHFFFAOYSA-N 1 0 247.338 2.878 50 30 BFEARO C=CC[NH+](CC=C)CCOc1ccccc1 ZINC000020118307 166335576 /nfs/dbraw/zinc/33/55/76/166335576.db2.gz LXIXCOUUFXHLKZ-UHFFFAOYSA-N 1 0 217.312 2.739 50 30 BFEARO C=CC[NH+]1CCC(C(=O)c2ccccc2)CC1 ZINC000069517376 166352188 /nfs/dbraw/zinc/35/21/88/166352188.db2.gz OOAZFUXXLBPUIS-UHFFFAOYSA-N 1 0 229.323 2.767 50 30 BFEARO CC1(C)[C@H]2CC[C@]1(C)/C(=N/O)[C@H]2[n+]1ccccc1 ZINC000252693873 520681895 /nfs/dbraw/zinc/68/18/95/520681895.db2.gz GOJSQMBDTXKYPT-RFRBJRJISA-O 1 0 245.346 2.802 50 30 BFEARO CC[C@@H](C)NC(=[NH2+])NCC(C)(C)c1ccccc1 ZINC000058184919 521899336 /nfs/dbraw/zinc/89/93/36/521899336.db2.gz ZVMLFLSQBZIHQV-GFCCVEGCSA-N 1 0 247.386 2.667 50 30 BFEARO CN(C)[NH+]=C1C=C(N2CCCC2)CC(C)(C)C1 ZINC000334157730 521941857 /nfs/dbraw/zinc/94/18/57/521941857.db2.gz IUAJKIRSUDWOTD-UHFFFAOYSA-N 1 0 235.375 2.704 50 30 BFEARO CCN1CCS/C1=[NH+]/Cc1cccs1 ZINC000012483611 582457702 /nfs/dbraw/zinc/45/77/02/582457702.db2.gz ZRJDZNATPKMDDU-ZHACJKMWSA-N 1 0 226.370 2.673 50 30 BFEARO COc1c(N)cc[nH+]c1C#CCC1CCCC1 ZINC001506424404 988787165 /nfs/dbraw/zinc/78/71/65/988787165.db2.gz JRAMATGCHSRWSO-UHFFFAOYSA-N 1 0 230.311 2.604 50 30 BFEARO C[C@@H](CCc1ccccc1)[NH2+]CCC#N ZINC000001867353 342713146 /nfs/dbraw/zinc/71/31/46/342713146.db2.gz ZQXYBODARBOTEP-LBPRGKRZSA-N 1 0 202.301 2.511 50 30 BFEARO C=CC[C@@H]1Cc2c(N)cccc2[C@@H](CC=C)[NH2+]1 ZINC000019860597 187206180 /nfs/dbraw/zinc/20/61/80/187206180.db2.gz BTXLHLDPUHBVCS-IAQYHMDHSA-N 1 0 228.339 2.976 50 30 BFEARO N#CCC1CC[NH+](Cc2ccccc2)CC1 ZINC000006661503 187248946 /nfs/dbraw/zinc/24/89/46/187248946.db2.gz ZKOHFVJCKMHYSL-UHFFFAOYSA-N 1 0 214.312 2.812 50 30 BFEARO CCSc1sc(C[NH+](C)C)cc1/C=N/O ZINC000000042380 343268931 /nfs/dbraw/zinc/26/89/31/343268931.db2.gz YOPRRBQRVICXOZ-IZZDOVSWSA-N 1 0 244.385 2.730 50 30 BFEARO CC(C)(O)C#CC[N@@H+]1C[C@]2(C)C[C@H]1CC(C)(C)C2 ZINC000000519809 346963695 /nfs/dbraw/zinc/96/36/95/346963695.db2.gz HSUBGAWSLFNFIW-CZUORRHYSA-N 1 0 249.398 2.661 50 30 biogenic BFEARO CC(C)[C@H](O)CC[NH2+][C@H](C)c1cccc(C#N)c1 ZINC000097034575 187289429 /nfs/dbraw/zinc/28/94/29/187289429.db2.gz NHVZRNFEWNZTGH-IUODEOHRSA-N 1 0 246.354 2.616 50 30 BFEARO C=CCn1cc(C[N@H+]2CC[C@@H](CCC)C2)c(C)n1 ZINC000055119056 187359924 /nfs/dbraw/zinc/35/99/24/187359924.db2.gz NIXZTRXOZVVTAR-CQSZACIVSA-N 1 0 247.386 3.000 50 30 BFEARO C=C(C)C[N@@H+](CC)Cc1cn2ccccc2n1 ZINC000061758730 187360840 /nfs/dbraw/zinc/36/08/40/187360840.db2.gz ILWBQOQMEKGXDL-UHFFFAOYSA-N 1 0 229.327 2.732 50 30 BFEARO C=C(C)CN1[C@@H](C)C[NH+](CC(=C)C)C[C@@H]1C ZINC000191139205 187361112 /nfs/dbraw/zinc/36/11/12/187361112.db2.gz YYQARNHGAHEMRM-KBPBESRZSA-N 1 0 222.376 2.533 50 30 BFEARO C[N+](=O)Cc1ccc(-c2ccccc2)cc1 ZINC000002665333 346530155 /nfs/dbraw/zinc/53/01/55/346530155.db2.gz BDTHFCOOVXAIRV-PTNGSMBKSA-N 1 0 211.264 2.913 50 30 BFEARO C[N+](=O)Cc1ccccc1OCc1ccccc1 ZINC000005638822 190975286 /nfs/dbraw/zinc/97/52/86/190975286.db2.gz BRUDIIMWIFKTOZ-LFIBNONCSA-N 1 0 241.290 2.825 50 30 BFEARO C[NH+]1CCC(Nc2cccc(Cl)c2C#N)CC1 ZINC000048936733 350174065 /nfs/dbraw/zinc/17/40/65/350174065.db2.gz KXYFJOMIKZRPGR-UHFFFAOYSA-N 1 0 249.745 2.718 50 30 BFEARO C[N+](=O)Cc1ccc(-c2ccccc2)cc1 ZINC000032704569 191134354 /nfs/dbraw/zinc/13/43/54/191134354.db2.gz BDTHFCOOVXAIRV-RVDMUPIBSA-N 1 0 211.264 2.913 50 30 BFEARO C=CCc1ccccc1OCCC[NH+](C)C ZINC000002824892 363080352 /nfs/dbraw/zinc/08/03/52/363080352.db2.gz AXZVDJSRGLKAGU-UHFFFAOYSA-N 1 0 219.328 2.746 50 30 BFEARO C=C(C)C[N@@H+](C)Cc1ccc(OC)c(OC)c1 ZINC000040473613 188291839 /nfs/dbraw/zinc/29/18/39/188291839.db2.gz WNFYTHNALFYEEY-UHFFFAOYSA-N 1 0 235.327 2.712 50 30 BFEARO C#CC[N+](C)(C)C/C=C(\Cl)C(=C)Cl ZINC000005921154 188337968 /nfs/dbraw/zinc/33/79/68/188337968.db2.gz QOWOPTJMCQTILX-POHAHGRESA-N 1 0 219.135 2.571 50 30 BFEARO N#CCCC[N@@H+]1CC[C@@H](c2ccccc2)C1 ZINC000050266834 181036176 /nfs/dbraw/zinc/03/61/76/181036176.db2.gz KZOXCBSLZCPWKY-CQSZACIVSA-N 1 0 214.312 2.780 50 30 BFEARO N#CC[C@H]1C[N@@H+]2CC[C@H]1[C@@H](c1ccccc1)C2 ZINC000239403319 181045708 /nfs/dbraw/zinc/04/57/08/181045708.db2.gz RTHQMNDUVQEPLS-RRFJBIMHSA-N 1 0 226.323 2.636 50 30 BFEARO N#C[C@@H]1CCC[C@@H]1[NH2+]CC1(C2CC2)CCC1 ZINC000095462860 181060091 /nfs/dbraw/zinc/06/00/91/181060091.db2.gz VVRJSYSEOLGPFP-AAEUAGOBSA-N 1 0 218.344 2.849 50 30 BFEARO N#Cc1ccc(OCCC[NH+]2CCCCC2)cc1 ZINC000002009079 181127731 /nfs/dbraw/zinc/12/77/31/181127731.db2.gz RHMNKKOAWUCDRK-UHFFFAOYSA-N 1 0 244.338 2.813 50 30 in-vivo BFEARO N#Cc1cccc(C[NH2+]CCc2ccccc2)c1 ZINC000019919779 181138206 /nfs/dbraw/zinc/13/82/06/181138206.db2.gz RXFAERCYRFRHFG-UHFFFAOYSA-N 1 0 236.318 2.891 50 30 BFEARO N#Cc1ccccc1C[NH+]1CCCCCC1 ZINC000019426931 181144840 /nfs/dbraw/zinc/14/48/40/181144840.db2.gz NSKZOURTUODYNH-UHFFFAOYSA-N 1 0 214.312 2.934 50 30 BFEARO C=CC[NH2+]C/C=C/COc1ccccc1C ZINC000016623134 166396493 /nfs/dbraw/zinc/39/64/93/166396493.db2.gz AOZKDUNEMBQCHU-VOTSOKGWSA-N 1 0 217.312 2.706 50 30 BFEARO C=CCC1(O)CC[NH+](Cc2ccccc2)CC1 ZINC000004343057 355353630 /nfs/dbraw/zinc/35/36/30/355353630.db2.gz VIIPQPVJILJLDX-UHFFFAOYSA-N 1 0 231.339 2.590 50 30 BFEARO N#[N+]N=C(NO)c1ccc(Br)cc1 ZINC000685939436 538886416 /nfs/dbraw/zinc/88/64/16/538886416.db2.gz CTWBZVXVMKNBIR-YRNVUSSQSA-N 1 0 241.048 2.895 50 30 BFEARO CC1(C)C[C@]2(CCC[N@H+](CCC#N)C2)CCO1 ZINC000001764281 358447941 /nfs/dbraw/zinc/44/79/41/358447941.db2.gz KHWAEWQNTJDFAN-AWEZNQCLSA-N 1 0 236.359 2.571 50 30 biogenic BFEARO C[C@H](C1CC1)[N@H+](CCC#N)C[C@H]1CCC=CO1 ZINC000252539683 363841241 /nfs/dbraw/zinc/84/12/41/363841241.db2.gz OIOUTVUEKAZJHD-TZMCWYRMSA-N 1 0 234.343 2.693 50 30 BFEARO ON=C1CC[C@@H]2C[N@@H+](C3CCCCC3)C[C@H]2C1 ZINC000252619892 364155675 /nfs/dbraw/zinc/15/56/75/364155675.db2.gz LTSLFNBPLYFMAG-VXGBXAGGSA-N 1 0 236.359 2.881 50 30 BFEARO O/N=C(/CC[NH+]1CCCCC1)c1ccccc1 ZINC000020508478 181825232 /nfs/dbraw/zinc/82/52/32/181825232.db2.gz RHSZFLYXSNGGGN-PFONDFGASA-N 1 0 232.327 2.741 50 30 BFEARO C=C(C)[C@@H]1CC[C@H](C)O[C@H]1C[NH+]1CCCC1 ZINC000004029233 372121045 /nfs/dbraw/zinc/12/10/45/372121045.db2.gz OESHVYGQGUCFKO-IHRRRGAJSA-N 1 0 223.360 2.842 50 30 biogenic BFEARO C[C@@H]1CCc2c(C#N)c([NH+]=CN(C)C)sc2C1 ZINC000245284003 373250034 /nfs/dbraw/zinc/25/00/34/373250034.db2.gz PPICRHSXYDQYOJ-SECBINFHSA-N 1 0 247.367 2.966 50 30 BFEARO C#Cc1ccc(C[NH2+]C[C@H]2CCSC2)cc1 ZINC000289549776 206028218 /nfs/dbraw/zinc/02/82/18/206028218.db2.gz GCXIQGAXKKUGAK-CQSZACIVSA-N 1 0 231.364 2.511 50 30 BFEARO C[C@]1([N+](=O)Cc2ccccc2F)CCCCC1=O ZINC000002272351 383957059 /nfs/dbraw/zinc/95/70/59/383957059.db2.gz YXZNAPPRZBRYDY-FBKCMUNRSA-N 1 0 249.285 2.657 50 30 BFEARO C=CCCCOC(=O)C[C@@H](C[NH3+])CC(C)C ZINC000408525553 384290992 /nfs/dbraw/zinc/29/09/92/384290992.db2.gz ABYXFRYSXGTEIQ-LBPRGKRZSA-N 1 0 227.348 2.507 50 30 BFEARO CCNC(Nc1ccc(Cl)cc1)=[NH+]CC ZINC000004321558 384964399 /nfs/dbraw/zinc/96/43/99/384964399.db2.gz GWHIRQYAPGMWKH-UHFFFAOYSA-N 1 0 225.723 2.737 50 30 BFEARO C=CCC[C@@H](O)C[N@H+]1CCCC[C@H](SC)C1 ZINC000134550916 386424209 /nfs/dbraw/zinc/42/42/09/386424209.db2.gz UYYJJBGJANYLBL-OLZOCXBDSA-N 1 0 243.416 2.531 50 30 BFEARO C=CC[NH2+]Cc1cccc(Oc2ncccn2)c1 ZINC000013731606 386486832 /nfs/dbraw/zinc/48/68/32/386486832.db2.gz JJEVHALTFOTCFF-UHFFFAOYSA-N 1 0 241.294 2.545 50 30 BFEARO C[C@H](CC[NH2+]C[C@H](C)C#N)c1ccccc1 ZINC000054181876 387382096 /nfs/dbraw/zinc/38/20/96/387382096.db2.gz TWQGHZWRPWTFBH-CHWSQXEVSA-N 1 0 216.328 2.929 50 30 BFEARO C[NH+](C)CCCNc1cccc(Cl)c1C#N ZINC000003170013 388367056 /nfs/dbraw/zinc/36/70/56/388367056.db2.gz MKRCCBFCOCHWAC-UHFFFAOYSA-N 1 0 237.734 2.575 50 30 BFEARO C=C(C)CN1CC[NH+](C2CCCCC2)CC1 ZINC000163243659 388373818 /nfs/dbraw/zinc/37/38/18/388373818.db2.gz GBINBDGVKVWCSN-UHFFFAOYSA-N 1 0 222.376 2.513 50 30 BFEARO C=CC[NH2+][C@@H]1CCCOc2ccc(F)cc21 ZINC000130649705 388589079 /nfs/dbraw/zinc/58/90/79/388589079.db2.gz BDSXYINDFNPAFD-GFCCVEGCSA-N 1 0 221.275 2.815 50 30 BFEARO C=C(C)C[NH2+][C@@H](c1cccnc1)C1CCOCC1 ZINC000253432440 388593207 /nfs/dbraw/zinc/59/32/07/388593207.db2.gz KJJHICBJFUPMES-OAHLLOKOSA-N 1 0 246.354 2.715 50 30 BFEARO C[C@@H]([NH2+]C[C@@H](O)C(C)(C)C)c1ccc(C#N)cc1 ZINC000095987906 388800435 /nfs/dbraw/zinc/80/04/35/388800435.db2.gz BDPMHTKXLXABBQ-BXUZGUMPSA-N 1 0 246.354 2.616 50 30 BFEARO C[C@H](CC#N)[NH2+]C1CCN(c2ccccc2)CC1 ZINC000095946794 388791442 /nfs/dbraw/zinc/79/14/42/388791442.db2.gz RVRFIFCAPYKSJG-CYBMUJFWSA-N 1 0 243.354 2.547 50 30 BFEARO N#C[C@H]1CC[C@H]([NH+]2CCC(C(F)F)CC2)C1 ZINC000336023660 134056428 /nfs/dbraw/zinc/05/64/28/134056428.db2.gz CSGWRERPDHEXMB-ONGXEEELSA-N 1 0 228.286 2.656 50 30 BFEARO C=CCC[NH2+][C@H](C)c1nc2ccccc2n1C ZINC000136133344 166267102 /nfs/dbraw/zinc/26/71/02/166267102.db2.gz CEITUJIOIWYZCR-LLVKDONJSA-N 1 0 229.327 2.800 50 30 BFEARO C=CC[NH+](CC=C)CCOc1ccccc1F ZINC000020272463 166334334 /nfs/dbraw/zinc/33/43/34/166334334.db2.gz YWFKZEHEOQIXKV-UHFFFAOYSA-N 1 0 235.302 2.879 50 30 BFEARO C=CC[N@@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1C ZINC000000344093 166358811 /nfs/dbraw/zinc/35/88/11/166358811.db2.gz IPBZWOHTYPFMTH-NSHDSACASA-N 1 0 247.338 2.809 50 30 biogenic BFEARO OC[C@H](Cc1ccccc1)/N=C\c1ccccc1 ZINC000103833035 410916736 /nfs/dbraw/zinc/91/67/36/410916736.db2.gz XPAUYOLNAAYWDN-BQGMYUGNSA-N 1 0 239.318 2.709 50 30 BFEARO COc1ccc(C[N+](=O)Cc2ccccc2)cc1 ZINC000012951902 175083092 /nfs/dbraw/zinc/08/30/92/175083092.db2.gz KDDFNVKRUJJILL-WJDWOHSUSA-N 1 0 241.290 2.825 50 30 BFEARO C[C@@H]1C[N@H+](CCc2ccccc2)[C@@H](C)C/C1=N/O ZINC000004712813 177060983 /nfs/dbraw/zinc/06/09/83/177060983.db2.gz RSOJDXFITJOAFZ-JJLJGCLUSA-N 1 0 246.354 2.790 50 30 BFEARO C#CC[C@@H](C)[NH2+]Cc1csc(C(C)C)n1 ZINC000078932799 491103429 /nfs/dbraw/zinc/10/34/29/491103429.db2.gz RDETZBXRITUXDU-SNVBAGLBSA-N 1 0 222.357 2.768 50 30 BFEARO C[C@@H]1CC[N@H+](CCC#N)[C@H]2CCCC[C@@H]12 ZINC000242305016 524504054 /nfs/dbraw/zinc/50/40/54/524504054.db2.gz YUBPZRYARLEOFT-AGIUHOORSA-N 1 0 206.333 2.801 50 30 BFEARO C=CC[NH2+]C/C(C)=C\c1ccc(OC)cc1 ZINC000119572655 582757390 /nfs/dbraw/zinc/75/73/90/582757390.db2.gz KFVZNCRDBPSWGE-BENRWUELSA-N 1 0 217.312 2.874 50 30 BFEARO C=C(C)[C@H]1CC=C(C[N@@H+]2CCC[C@H]2CO)CC1 ZINC000008553312 636859570 /nfs/dbraw/zinc/85/95/70/636859570.db2.gz FGWKUVQCXOEULL-GJZGRUSLSA-N 1 0 235.371 2.746 50 30 BFEARO C[C@H](C#N)C[NH2+]C1CCC2(CC2(F)F)CC1 ZINC000952995329 644452073 /nfs/dbraw/zinc/45/20/73/644452073.db2.gz IUKOEVABPSJLAN-KPPDAEKUSA-N 1 0 228.286 2.704 50 30 BFEARO C=CCC([NH3+])(CC=C)CC(=O)OC(C)(C)C ZINC000063772466 398253102 /nfs/dbraw/zinc/25/31/02/398253102.db2.gz QURQIBNRVVEBRS-UHFFFAOYSA-N 1 0 225.332 2.568 50 30 BFEARO C[N@H+](CCCCC#N)Cc1ccccc1 ZINC000002532333 342722987 /nfs/dbraw/zinc/72/29/87/342722987.db2.gz UAKXCSBKOLSQJP-UHFFFAOYSA-N 1 0 202.301 2.812 50 30 BFEARO O=[N+](Cc1ccccc1)Cc1ccccc1 ZINC000100482756 187267700 /nfs/dbraw/zinc/26/77/00/187267700.db2.gz UBINNYMQZVKNFF-RVDMUPIBSA-N 1 0 211.264 2.816 50 30 BFEARO CC(C)[C@H](c1ccccc1)N(C)CC#N ZINC000071903169 187276399 /nfs/dbraw/zinc/27/63/99/187276399.db2.gz GOCKLLNAZBMHOH-CYBMUJFWSA-N 1 0 202.301 2.839 50 30 BFEARO CC(C)CCNC(=[NH2+])SCC(C)C ZINC000060943069 344746381 /nfs/dbraw/zinc/74/63/81/344746381.db2.gz LMFKCKDHZITOAK-UHFFFAOYSA-N 1 0 202.367 2.736 50 30 BFEARO ON=C1CC[C@@H]2C[N@@H+](C3CCCCC3)C[C@@H]2C1 ZINC000252619889 345551987 /nfs/dbraw/zinc/55/19/87/345551987.db2.gz LTSLFNBPLYFMAG-NEPJUHHUSA-N 1 0 236.359 2.881 50 30 BFEARO N#Cc1ccc(C[NH2+][C@H]2CC[C@H](F)C2)cc1 ZINC000309537142 187309040 /nfs/dbraw/zinc/30/90/40/187309040.db2.gz XIUDIPQEBXUWLF-STQMWFEESA-N 1 0 218.275 2.538 50 30 BFEARO C=CCc1ccccc1OC[C@@H]1CCC[NH2+]C1 ZINC000014631189 187363933 /nfs/dbraw/zinc/36/39/33/187363933.db2.gz FQKPPSMMGYQIRJ-CYBMUJFWSA-N 1 0 231.339 2.794 50 30 BFEARO C=CCC[C@@H](C)[NH2+]Cc1ncc(C)s1 ZINC000134925415 166294812 /nfs/dbraw/zinc/29/48/12/166294812.db2.gz OIHYXBICZYHJBO-SECBINFHSA-N 1 0 210.346 2.896 50 30 BFEARO CC[NH+](CC)CCO/N=C(\C)c1ccccc1 ZINC000034117625 350255600 /nfs/dbraw/zinc/25/56/00/350255600.db2.gz FEANMTJMZIRCBH-FYWRMAATSA-N 1 0 234.343 2.769 50 30 BFEARO CCCCC[NH2+]Cc1cccc(C#N)c1 ZINC000005973230 351349401 /nfs/dbraw/zinc/34/94/01/351349401.db2.gz GQJSKTVYAFBAQS-UHFFFAOYSA-N 1 0 202.301 2.838 50 30 BFEARO C=CC[NH+](CC=C)Cc1cccc(C#N)c1 ZINC000031945963 166337716 /nfs/dbraw/zinc/33/77/16/166337716.db2.gz RIBAQFDLNITDTR-UHFFFAOYSA-N 1 0 212.296 2.732 50 30 BFEARO C=C(C)C[NH2+]C1(c2ccccc2)CCOCC1 ZINC000095405874 188015732 /nfs/dbraw/zinc/01/57/32/188015732.db2.gz FBCFGXRPLGAKEZ-UHFFFAOYSA-N 1 0 231.339 2.858 50 30 BFEARO CC#CC[N+](C)(CC#CC)Cc1ccccc1 ZINC000004349145 188277034 /nfs/dbraw/zinc/27/70/34/188277034.db2.gz GIFRQVYTYDPGKE-UHFFFAOYSA-N 1 0 226.343 2.680 50 30 BFEARO N#Cc1cccc(C[NH+]2CCCCC2)c1 ZINC000019422162 188280505 /nfs/dbraw/zinc/28/05/05/188280505.db2.gz KLEDWGWXCBQZJJ-UHFFFAOYSA-N 1 0 200.285 2.544 50 30 BFEARO C=C(Cl)CN1CCC[C@@H]1C[NH+]1CCCCC1 ZINC000069607978 188306828 /nfs/dbraw/zinc/30/68/28/188306828.db2.gz JRCOGXVVRMAVPL-CYBMUJFWSA-N 1 0 242.794 2.689 50 30 BFEARO N#C[C@@H]1CCC[C@H]1[NH2+]CC1(C2CC2)CCC1 ZINC000095462858 181060093 /nfs/dbraw/zinc/06/00/93/181060093.db2.gz VVRJSYSEOLGPFP-WCQYABFASA-N 1 0 218.344 2.849 50 30 BFEARO N#C[C@@H]1CC[C@@H]([NH2+][C@@H]2CCCC23CCOCC3)C1 ZINC000253397192 181060802 /nfs/dbraw/zinc/06/08/02/181060802.db2.gz QFKNKGLRIGRHQI-MGPQQGTHSA-N 1 0 248.370 2.618 50 30 BFEARO N#Cc1ccc(C[NH2+]Cc2cccc(F)c2)cc1 ZINC000020473406 181109577 /nfs/dbraw/zinc/10/95/77/181109577.db2.gz RJVTVZOLWCUHKR-UHFFFAOYSA-N 1 0 240.281 2.987 50 30 BFEARO N#Cc1ccc(OCC[NH+]2CCCCCC2)cc1 ZINC000034651721 181127429 /nfs/dbraw/zinc/12/74/29/181127429.db2.gz IRWFUDZCZQSKPK-UHFFFAOYSA-N 1 0 244.338 2.813 50 30 BFEARO N#Cc1ccccc1-c1ccc(C[NH3+])cc1 ZINC000001258316 181144158 /nfs/dbraw/zinc/14/41/58/181144158.db2.gz LRGAANMQNVMQFA-UHFFFAOYSA-N 1 0 208.264 2.684 50 30 BFEARO N#Cc1ccccc1C[NH2+]C1CCCC1 ZINC000000812220 181144807 /nfs/dbraw/zinc/14/48/07/181144807.db2.gz FFCUEAICCZPCEW-UHFFFAOYSA-N 1 0 200.285 2.590 50 30 BFEARO N#Cc1ccccc1C[NH+]1CCCCC1 ZINC000019504667 181145019 /nfs/dbraw/zinc/14/50/19/181145019.db2.gz GZCZPFLQOUIXII-UHFFFAOYSA-N 1 0 200.285 2.544 50 30 BFEARO C=CCc1cc(C[NH2+]CC)cc(OC)c1OCC ZINC000013731198 355856412 /nfs/dbraw/zinc/85/64/12/355856412.db2.gz IKCYDQKRYCJDNU-UHFFFAOYSA-N 1 0 249.354 2.932 50 30 BFEARO C[C@H](C1CC1)[N@H+](C)Cc1ccccc1C#N ZINC000035207510 356032965 /nfs/dbraw/zinc/03/29/65/356032965.db2.gz HECWDYPHTBCQJH-LLVKDONJSA-N 1 0 214.312 2.789 50 30 BFEARO CCCCCC(=NNC(N)=[NH2+])c1cccc(C)c1 ZINC000004760425 356362615 /nfs/dbraw/zinc/36/26/15/356362615.db2.gz FDCHEAXFRRSNLV-GHRIWEEISA-N 1 0 246.358 2.762 50 30 BFEARO Cc1ccc(NC(=[NH2+])NCc2ccco2)cc1C ZINC000225544248 371554610 /nfs/dbraw/zinc/55/46/10/371554610.db2.gz ZVAVDAOKAWLNMJ-UHFFFAOYSA-N 1 0 243.310 2.823 50 30 BFEARO C/C(C=[NH+]n1c(C)nnc1C)=C/c1ccccc1 ZINC000245264219 373241022 /nfs/dbraw/zinc/24/10/22/373241022.db2.gz CBBYAPSSTJJZJA-IQPQOVDXSA-N 1 0 240.310 2.832 50 30 BFEARO C[C@H]([NH3+])c1nc(-c2ccc(C#N)cc2)cs1 ZINC000041059188 374102708 /nfs/dbraw/zinc/10/27/08/374102708.db2.gz VFIFVTFLNDXWMW-QMMMGPOBSA-N 1 0 229.308 2.701 50 30 BFEARO Cc1cc(C)c(C(=O)C[n+]2ccccc2)c(C)c1 ZINC000001669539 383917832 /nfs/dbraw/zinc/91/78/32/383917832.db2.gz OQFCYVDTSFJJKX-UHFFFAOYSA-N 1 0 240.326 2.782 50 30 BFEARO N#CCC[N@H+](CC1CC1)[C@@H]1C=CCCC1 ZINC000078993140 384713568 /nfs/dbraw/zinc/71/35/68/384713568.db2.gz YEDSSGUUMACNFF-CYBMUJFWSA-N 1 0 204.317 2.721 50 30 BFEARO O/N=C1\CCC[C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000216580365 385868438 /nfs/dbraw/zinc/86/84/38/385868438.db2.gz YGUBLIFXKQYDAG-LPPHJRPXSA-N 1 0 244.338 2.749 50 30 BFEARO CSC(=[NH2+])Nc1ccc(Cl)cc1 ZINC000095628196 386523687 /nfs/dbraw/zinc/52/36/87/386523687.db2.gz RVVNEQQMDNKLRB-UHFFFAOYSA-N 1 0 200.694 2.649 50 30 BFEARO [NH3+]CCCC(N=Nc1ccccc1)C(F)(F)F ZINC000536948692 387160813 /nfs/dbraw/zinc/16/08/13/387160813.db2.gz YNBMASUGULCFPZ-LICLKQGHSA-N 1 0 245.248 2.756 50 30 BFEARO C#Cc1cccc(C[NH2+]Cc2cccc(C#C)c2)c1 ZINC000253496138 387290706 /nfs/dbraw/zinc/29/07/06/387290706.db2.gz KHKQWUSDQFBWHQ-UHFFFAOYSA-N 1 0 245.325 2.939 50 30 BFEARO CO[NH+]=C/C=C1\N(C)c2ccccc2C1(C)C ZINC000254732957 388354648 /nfs/dbraw/zinc/35/46/48/388354648.db2.gz NIHODXQKPNJYLZ-TVSRFXDQSA-N 1 0 230.311 2.930 50 30 BFEARO CC[NH+](CC)Cc1cn2ccccc2c1C#N ZINC000058229178 388378354 /nfs/dbraw/zinc/37/83/54/388378354.db2.gz DNUMNLWGCMVFND-UHFFFAOYSA-N 1 0 227.311 2.653 50 30 BFEARO C[C@@H]([NH2+]CC#CC(C)(C)C)[C@@H](O)c1ccccc1 ZINC000020654008 388778903 /nfs/dbraw/zinc/77/89/03/388778903.db2.gz QHNZUAXYUSAKJQ-UKRRQHHQSA-N 1 0 245.366 2.748 50 30 BFEARO Cc1cnc([C@H](C)[NH2+]CCCCC#N)s1 ZINC000097371377 397929842 /nfs/dbraw/zinc/92/98/42/397929842.db2.gz ZQEQFGNJYPFSSO-JTQLQIEISA-N 1 0 223.345 2.796 50 30 BFEARO C(#CC[NH+]1CCCCC1)COCc1ccccc1 ZINC000001895799 166226338 /nfs/dbraw/zinc/22/63/38/166226338.db2.gz TZFNYGOXMIZWJC-UHFFFAOYSA-N 1 0 243.350 2.693 50 30 BFEARO C=CCC[C@@H](C)[NH2+]C1CCN(C2CC2)CC1 ZINC000097375019 166293848 /nfs/dbraw/zinc/29/38/48/166293848.db2.gz TWRWFNYLGKPZCH-GFCCVEGCSA-N 1 0 222.376 2.558 50 30 BFEARO C=CCC[C@@H](C)[NH2+][C@@H]1CCOC(C)(C)C1 ZINC000097375367 166295084 /nfs/dbraw/zinc/29/50/84/166295084.db2.gz JPOXPGYEXYAHTR-VXGBXAGGSA-N 1 0 211.349 2.888 50 30 BFEARO C=CC[N@@H+](CC)Cc1ccc(OC)c(OC)c1 ZINC000044889312 166326104 /nfs/dbraw/zinc/32/61/04/166326104.db2.gz DPBSUXBPDQCBQC-UHFFFAOYSA-N 1 0 235.327 2.712 50 30 BFEARO C=CC[N@@H+](CCCCOC)C1CCCC1 ZINC000095398353 166342041 /nfs/dbraw/zinc/34/20/41/166342041.db2.gz VPAWCIMJEFOIHC-UHFFFAOYSA-N 1 0 211.349 2.844 50 30 BFEARO C=CC[NH2+]C/C=C/COc1ccccc1OCC ZINC000016622566 166397185 /nfs/dbraw/zinc/39/71/85/166397185.db2.gz ZEDDKBAICNABBD-BQYQJAHWSA-N 1 0 247.338 2.796 50 30 BFEARO C=CC[NH2+]CC(=O)NC1C2CC3CC(C2)CC1C3 ZINC000082124237 166397667 /nfs/dbraw/zinc/39/76/67/166397667.db2.gz YOVUBGGGLXMHKL-UHFFFAOYSA-N 1 0 248.370 2.543 50 30 BFEARO CC1CC[NH+](Cc2ccccc2C#N)CC1 ZINC000019439786 168185033 /nfs/dbraw/zinc/18/50/33/168185033.db2.gz LDKYMSMCNTYMET-UHFFFAOYSA-N 1 0 214.312 2.790 50 30 BFEARO C[NH+]1CCC([C@@H](C#N)c2ccccc2)CC1 ZINC000169795028 173000173 /nfs/dbraw/zinc/00/01/73/173000173.db2.gz GCETYBDSGQBTEC-AWEZNQCLSA-N 1 0 214.312 2.636 50 30 BFEARO COc1ccc(C[N+](=O)c2ccccc2)cc1 ZINC000001708044 175050157 /nfs/dbraw/zinc/05/01/57/175050157.db2.gz GIBHBSRKHBYUKU-PTNGSMBKSA-N 1 0 227.263 2.956 50 30 BFEARO C[C@@](CO)([NH2+]CCCCC#N)C1CCCCC1 ZINC000096420067 176509993 /nfs/dbraw/zinc/50/99/93/176509993.db2.gz GRWMYIGSHKZPKC-AWEZNQCLSA-N 1 0 238.375 2.601 50 30 BFEARO C=CCCCCC[N@H+]1CC[S@](=O)CC[C@H]1C ZINC000328587679 518699417 /nfs/dbraw/zinc/69/94/17/518699417.db2.gz FBSSBVXFSQVUCN-CZUORRHYSA-N 1 0 243.416 2.576 50 30 BFEARO CC[NH+](CC)CC#CC[C@H](C)OC(C)(C)C ZINC000003684413 633075843 /nfs/dbraw/zinc/07/58/43/633075843.db2.gz UAYMTKPMDNHKJH-ZDUSSCGKSA-N 1 0 225.376 2.925 50 30 BFEARO C/C(C=[NH+]n1c(C)nnc1C)=C\c1ccccc1 ZINC000254870675 642746222 /nfs/dbraw/zinc/74/62/22/642746222.db2.gz CBBYAPSSTJJZJA-YFSOLNEXSA-N 1 0 240.310 2.832 50 30 BFEARO C#CC1(O)CC[NH+]([C@@H](C)c2cccc(C)c2)CC1 ZINC000585133532 972168709 /nfs/dbraw/zinc/16/87/09/972168709.db2.gz LBKFSYPHPZPPKO-AWEZNQCLSA-N 1 0 243.350 2.516 50 30 BFEARO C=C[C@H]1CC[N@@H+](Cc2cc3c(cc2C)OCO3)C1 ZINC000820443846 968475292 /nfs/dbraw/zinc/47/52/92/968475292.db2.gz UMHRBRJPOLXJHU-LBPRGKRZSA-N 1 0 245.322 2.732 50 30 BFEARO O=C1C=C([NH2+]N2CCCc3ccccc32)CCC1 ZINC000101371711 398319256 /nfs/dbraw/zinc/31/92/56/398319256.db2.gz MXQNTTFANZXYBY-DTQAZKPQSA-N 1 0 242.322 2.938 50 30 BFEARO Cc1cccc(NC2=NCCCS2)c1 ZINC000000097566 187244426 /nfs/dbraw/zinc/24/44/26/187244426.db2.gz SPFMREZOPJBBQA-UHFFFAOYSA-N 1 0 206.314 2.709 50 30 BFEARO N#CC1CC[NH+](CC2CCCCC2)CC1 ZINC000057906319 345476552 /nfs/dbraw/zinc/47/65/52/345476552.db2.gz YHRLQEGYAZOIRX-UHFFFAOYSA-N 1 0 206.333 2.802 50 30 BFEARO C=C(C)C[N@@H+](CC)Cc1c(C)noc1C ZINC000061758666 187361351 /nfs/dbraw/zinc/36/13/51/187361351.db2.gz NWSKRANUQJGQKR-UHFFFAOYSA-N 1 0 208.305 2.689 50 30 BFEARO Cc1cccc(C#CC[NH+]2CCCCC2)c1 ZINC000004153311 187363691 /nfs/dbraw/zinc/36/36/91/187363691.db2.gz ORIWGNJMNXQFSS-UHFFFAOYSA-N 1 0 213.324 2.832 50 30 BFEARO C=CCOc1ccc(C[NH2+]C(C)C)cc1OC ZINC000010436047 187363697 /nfs/dbraw/zinc/36/36/97/187363697.db2.gz BXSJVIHFJYFZMX-UHFFFAOYSA-N 1 0 235.327 2.758 50 30 BFEARO Cc1ccccc1C[N@H+](C)CCCC#N ZINC000042223686 179269944 /nfs/dbraw/zinc/26/99/44/179269944.db2.gz YAQZDPAMHBJQFS-UHFFFAOYSA-N 1 0 202.301 2.731 50 30 BFEARO C=C1C[C@@H](C)O[C@@H](C(C)(C)C[NH+](C)C)C1 ZINC000003152177 191114689 /nfs/dbraw/zinc/11/46/89/191114689.db2.gz KMOSNQZZROCJCC-VXGBXAGGSA-N 1 0 211.349 2.698 50 30 biogenic BFEARO C=C(C)C[N@H+](CC)CCC(=O)Nc1ccccc1 ZINC000002765135 188008430 /nfs/dbraw/zinc/00/84/30/188008430.db2.gz CZVYGACHBZEEEF-UHFFFAOYSA-N 1 0 246.354 2.913 50 30 BFEARO CC(C)[NH+](C[C@@H](O)c1ccc(C#N)cc1)C(C)C ZINC000096497139 188366315 /nfs/dbraw/zinc/36/63/15/188366315.db2.gz PHXDRTHYHACPRA-OAHLLOKOSA-N 1 0 246.354 2.710 50 30 BFEARO CC(C)[NH+](C[C@H](O)c1ccc(C#N)cc1)C(C)C ZINC000096497138 188366403 /nfs/dbraw/zinc/36/64/03/188366403.db2.gz PHXDRTHYHACPRA-HNNXBMFYSA-N 1 0 246.354 2.710 50 30 BFEARO N#CCCC[N@@H+]1CCC[C@H]2CCCC[C@H]21 ZINC000035174421 181036170 /nfs/dbraw/zinc/03/61/70/181036170.db2.gz HWNDORSIEYMORI-CHWSQXEVSA-N 1 0 206.333 2.945 50 30 BFEARO N#C[C@@H]1CC[C@@H]([NH2+][C@H]2CCCC23CCOCC3)C1 ZINC000253397191 181060838 /nfs/dbraw/zinc/06/08/38/181060838.db2.gz QFKNKGLRIGRHQI-MCIONIFRSA-N 1 0 248.370 2.618 50 30 BFEARO N#Cc1ccc(C[NH2+]CCc2cccs2)cc1 ZINC000019948990 181108634 /nfs/dbraw/zinc/10/86/34/181108634.db2.gz RFSWWYYPSQZGQQ-UHFFFAOYSA-N 1 0 242.347 2.952 50 30 BFEARO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCC[C@H](CO)C2)CC1 ZINC000004022279 355352559 /nfs/dbraw/zinc/35/25/59/355352559.db2.gz QQVARLSXVZRUCB-JKSUJKDBSA-N 1 0 249.398 2.993 50 30 BFEARO CCCCCC(=NNC(N)=[NH2+])c1ccc(C)cc1 ZINC000004760426 356362834 /nfs/dbraw/zinc/36/28/34/356362834.db2.gz LBFSXTRBLOWEGU-GHRIWEEISA-N 1 0 246.358 2.762 50 30 BFEARO C[C@@]1([N+](=O)Cc2ccc(F)cc2)CCCCC1=O ZINC000002257508 368140447 /nfs/dbraw/zinc/14/04/47/368140447.db2.gz SDBISDMOUUMBKE-KWZJRMENSA-N 1 0 249.285 2.657 50 30 BFEARO c1csc(CNC2=[NH+]CCCCC2)c1 ZINC000002659796 371625115 /nfs/dbraw/zinc/62/51/15/371625115.db2.gz HFHXRTWJDLBYKJ-UHFFFAOYSA-N 1 0 208.330 2.810 50 30 BFEARO C=CC[NH2+]Cc1ccc(OCC)c(OCC)c1 ZINC000006702069 384163061 /nfs/dbraw/zinc/16/30/61/384163061.db2.gz MDQDVTITZVIGHK-UHFFFAOYSA-N 1 0 235.327 2.760 50 30 BFEARO O/N=C1\CC[C@@H]2C[N@@H+](C3CCCCC3)C[C@@H]2C1 ZINC000013154725 384348917 /nfs/dbraw/zinc/34/89/17/384348917.db2.gz LTSLFNBPLYFMAG-JMTOIOOESA-N 1 0 236.359 2.881 50 30 BFEARO CCCCOC(=O)C[N+](C)(C)C/C=C(/C)Cl ZINC000004349175 384325561 /nfs/dbraw/zinc/32/55/61/384325561.db2.gz FKBJRAKLHVGYQE-XFFZJAGNSA-N 1 0 248.774 2.549 50 30 BFEARO CCCCCCCCCC[NH2+]CCN ZINC000100638283 384649319 /nfs/dbraw/zinc/64/93/19/384649319.db2.gz YZPMGCUOUVFLJC-UHFFFAOYSA-N 1 0 200.370 2.675 50 30 BFEARO C=CC[NH2+]Cc1ccc(N(CC)CC)cc1 ZINC000006869672 386831230 /nfs/dbraw/zinc/83/12/30/386831230.db2.gz WKRUEIVYHVXDCM-UHFFFAOYSA-N 1 0 218.344 2.808 50 30 BFEARO C[C@]1([N+](=O)Cc2ccccc2F)CCCCC1=O ZINC000100099704 387471818 /nfs/dbraw/zinc/47/18/18/387471818.db2.gz YXZNAPPRZBRYDY-KNGSKEOJSA-N 1 0 249.285 2.657 50 30 BFEARO O/N=C1/CC[C@H]2C[N@@H+](C3CCCCC3)C[C@H]2C1 ZINC000036038149 387593513 /nfs/dbraw/zinc/59/35/13/387593513.db2.gz LTSLFNBPLYFMAG-SWLSLZBESA-N 1 0 236.359 2.881 50 30 BFEARO C[N@H+]1CC=C(c2c[nH]c3cc(C#N)ccc23)CC1 ZINC000169677494 387905018 /nfs/dbraw/zinc/90/50/18/387905018.db2.gz QLJMWTYZMRDCLL-UHFFFAOYSA-N 1 0 237.306 2.758 50 30 BFEARO COCC#CC[N@@H+]1CC[C@H](C)C[C@H]1c1ccco1 ZINC000089929884 388372925 /nfs/dbraw/zinc/37/29/25/388372925.db2.gz CMVJSFPNAKVAMC-KBPBESRZSA-N 1 0 247.338 2.702 50 30 BFEARO CCC[C@H]1COCCN1Cc1ccccc1C#N ZINC000067691538 388699568 /nfs/dbraw/zinc/69/95/68/388699568.db2.gz VIKHBIVZRKMSPJ-HNNXBMFYSA-N 1 0 244.338 2.559 50 30 BFEARO C(/C=C\c1ccccc1)=N[n+]1ccccc1 ZINC000254516600 388813822 /nfs/dbraw/zinc/81/38/22/388813822.db2.gz XWLZBJJCQLXFBR-DDADGOEASA-N 1 0 209.272 2.521 50 30 BFEARO C#Cc1ccc(C[NH2+]C[C@@H]2CCSC2)cc1 ZINC000289549758 533342754 /nfs/dbraw/zinc/34/27/54/533342754.db2.gz GCXIQGAXKKUGAK-AWEZNQCLSA-N 1 0 231.364 2.511 50 30 BFEARO C(#Cc1ccccc1)C[NH+]1CCCCCC1 ZINC000001225582 166225465 /nfs/dbraw/zinc/22/54/65/166225465.db2.gz AUHMVYQLZBFPFI-UHFFFAOYSA-N 1 0 213.324 2.914 50 30 BFEARO C=CCC[C@@H](CC)[NH2+]Cc1cccnc1 ZINC000096476305 166294372 /nfs/dbraw/zinc/29/43/72/166294372.db2.gz XVLZNRXYIYDSJW-CYBMUJFWSA-N 1 0 204.317 2.916 50 30 BFEARO C=CCC[C@@H](CC)[NH2+][C@@H](C)c1cnn(C)c1 ZINC000096478360 166296123 /nfs/dbraw/zinc/29/61/23/166296123.db2.gz XEQVQSOISNRFKL-WCQYABFASA-N 1 0 221.348 2.816 50 30 BFEARO C=CCC[C@H](CC)[NH2+][C@H](C)[C@@H]1CCCO1 ZINC000095420224 166300926 /nfs/dbraw/zinc/30/09/26/166300926.db2.gz MTSQDODKZFGCOJ-AGIUHOORSA-N 1 0 211.349 2.888 50 30 BFEARO C=CC[N@@H+](C[C@@H](O)c1ccc(F)cc1)C1CC1 ZINC000096424435 166343868 /nfs/dbraw/zinc/34/38/68/166343868.db2.gz KVVUZZWSZJXQDX-CQSZACIVSA-N 1 0 235.302 2.510 50 30 BFEARO C=CC[NH2+]C/C=C/COc1ccccc1F ZINC000012343796 166396700 /nfs/dbraw/zinc/39/67/00/166396700.db2.gz OALUOPJOQGUUDL-AATRIKPKSA-N 1 0 221.275 2.536 50 30 BFEARO C=CC[NH2+][C@H]1CCCOc2ccc(OC)cc21 ZINC000130683022 166407176 /nfs/dbraw/zinc/40/71/76/166407176.db2.gz XEIOTUFCTQDZPE-ZDUSSCGKSA-N 1 0 233.311 2.685 50 30 BFEARO CC(C)NC(=CC=[NH+]C(C)C)Cc1ccccn1 ZINC000106395686 411124597 /nfs/dbraw/zinc/12/45/97/411124597.db2.gz LFFFAFNEHLFNBR-VNSPTZCOSA-N 1 0 245.370 2.985 50 30 BFEARO CCOC(=O)[C@H](CC)[n+]1ccc2ccccc2c1 ZINC000005593172 170272398 /nfs/dbraw/zinc/27/23/98/170272398.db2.gz SAAUQWPRGNFVTO-AWEZNQCLSA-N 1 0 244.314 2.642 50 30 BFEARO CC[C@@H]1C[C@@H](C)C[N@@H+]1C[C@@H](C#N)CCC#N ZINC000195532099 171118197 /nfs/dbraw/zinc/11/81/97/171118197.db2.gz MKPAVUYJAQDDIT-JHJVBQTASA-N 1 0 219.332 2.550 50 30 BFEARO COc1cccc(F)c1[C@@H](C)[NH2+]CCCC#N ZINC000095985433 175274262 /nfs/dbraw/zinc/27/42/62/175274262.db2.gz SVSNACLLQJYEIG-SNVBAGLBSA-N 1 0 236.290 2.789 50 30 BFEARO C[C@@H]1C[N@H+](Cc2ccccc2)[C@H](C)C/C1=N\O ZINC000009330858 176306413 /nfs/dbraw/zinc/30/64/13/176306413.db2.gz VJXBICUWSHNVFV-GHMKZFAXSA-N 1 0 232.327 2.747 50 30 BFEARO C[C@@H]1C[N@H+](Cc2ccccc2)[C@@H](C)C/C1=N/O ZINC000012416442 177060916 /nfs/dbraw/zinc/06/09/16/177060916.db2.gz VJXBICUWSHNVFV-JLYMINNFSA-N 1 0 232.327 2.747 50 30 BFEARO C[C@H]1C[N@H+](Cc2ccccc2)[C@@H](C)C/C1=N/O ZINC000012416447 177265740 /nfs/dbraw/zinc/26/57/40/177265740.db2.gz VJXBICUWSHNVFV-FXPBBYGFSA-N 1 0 232.327 2.747 50 30 BFEARO C=CC[NH2+]Cc1cnc2ccsc2c1 ZINC000097103942 490317808 /nfs/dbraw/zinc/31/78/08/490317808.db2.gz MYCWYHYFLKMIID-UHFFFAOYSA-N 1 0 204.298 2.572 50 30 BFEARO CN(C)C=[NH+]c1sc2c(c1C#N)CCCC2 ZINC000245263555 582673472 /nfs/dbraw/zinc/67/34/72/582673472.db2.gz ARSRUQWMZUTUAG-UHFFFAOYSA-N 1 0 233.340 2.720 50 30 BFEARO CC(C)CCNC(=[NH2+])SC/C=C\Cl ZINC000098054301 519618963 /nfs/dbraw/zinc/61/89/63/519618963.db2.gz HOLUPKAKBMLWSG-HYXAFXHYSA-N 1 0 220.769 2.833 50 30 BFEARO CC(C)Oc1ccc(NC(=[NH2+])N[C@@H]2C[C@@H]2C)cc1 ZINC000104174199 519780399 /nfs/dbraw/zinc/78/03/99/519780399.db2.gz DIFJRWZTBPUZIN-GXFFZTMASA-N 1 0 247.342 2.609 50 30 BFEARO CN1CCC/C1=C/C=[NH+]c1ccccc1 ZINC000334157220 523786283 /nfs/dbraw/zinc/78/62/83/523786283.db2.gz AAYDNUMRZKVGCA-PDIJOADXSA-N 1 0 200.285 2.998 50 30 BFEARO C=C(C)C[C@@H]1C=CC[C@@H](CC(=C)C)[N@H+]1CCO ZINC000000229096 636202275 /nfs/dbraw/zinc/20/22/75/636202275.db2.gz IVXINRRYVFFQLP-GJZGRUSLSA-N 1 0 235.371 2.910 50 30 BFEARO CC(C)CCNC(=[NH2+])SC/C=C/Cl ZINC000084510010 644425623 /nfs/dbraw/zinc/42/56/23/644425623.db2.gz HOLUPKAKBMLWSG-HWKANZROSA-N 1 0 220.769 2.833 50 30 BFEARO C[C@@H](C#N)C[NH2+]C1CCC2(CC2(F)F)CC1 ZINC000952995330 644452166 /nfs/dbraw/zinc/45/21/66/644452166.db2.gz IUKOEVABPSJLAN-WHXUTIOJSA-N 1 0 228.286 2.704 50 30 BFEARO C[C@@H](CC#CC[NH+]1CCCC1)OC(C)(C)C ZINC000005527825 970834172 /nfs/dbraw/zinc/83/41/72/970834172.db2.gz IGLCCGKIDKUMQB-ZDUSSCGKSA-N 1 0 223.360 2.679 50 30 BFEARO C#C[C@@](C)(CC)[NH2+]Cc1cn(C(C)C)nc1C ZINC000585116927 972147448 /nfs/dbraw/zinc/14/74/48/972147448.db2.gz MMXUIZBUQYTBLI-AWEZNQCLSA-N 1 0 233.359 2.664 50 30 BFEARO N#CC[C@@H]1C[N@@H+]2CC[C@H]1[C@@H](c1ccccc1)C2 ZINC000004723168 342751221 /nfs/dbraw/zinc/75/12/21/342751221.db2.gz RTHQMNDUVQEPLS-RBSFLKMASA-N 1 0 226.323 2.636 50 30 BFEARO CCc1cnc([C@H](C)[NH2+]CCCC#N)s1 ZINC000097371375 342789159 /nfs/dbraw/zinc/78/91/59/342789159.db2.gz NAWUGUGGUGVDQK-VIFPVBQESA-N 1 0 223.345 2.660 50 30 BFEARO N#C[C@@H]1CC[C@H]([NH2+]C2CCC(F)(F)CC2)C1 ZINC000335620987 136239634 /nfs/dbraw/zinc/23/96/34/136239634.db2.gz ZHESNWDVXXVSOA-KOLCDFICSA-N 1 0 228.286 2.846 50 30 BFEARO O/N=C1\CCC[C@H]2C[N@H+](Cc3ccccc3)C[C@H]12 ZINC000102071863 344428248 /nfs/dbraw/zinc/42/82/48/344428248.db2.gz YGUBLIFXKQYDAG-RNJZADNYSA-N 1 0 244.338 2.749 50 30 BFEARO Cc1ccsc1C[N@H+](C)CCCC#N ZINC000048368172 344588688 /nfs/dbraw/zinc/58/86/88/344588688.db2.gz RSVLSZQVTOVWLZ-UHFFFAOYSA-N 1 0 208.330 2.792 50 30 BFEARO CCNC(NCc1ccc(C2CC2)cc1)=[NH+]CC ZINC000190471932 345973483 /nfs/dbraw/zinc/97/34/83/345973483.db2.gz YQFQKLOIKRAUPT-UHFFFAOYSA-N 1 0 245.370 2.639 50 30 BFEARO O=[N+](Cc1ccc2c(c1)OCO2)c1ccccc1 ZINC000017111032 350192570 /nfs/dbraw/zinc/19/25/70/350192570.db2.gz ZYMPIMWKBKPKIX-UHFFFAOYSA-N 1 0 241.246 2.676 50 30 BFEARO CC1(C)[C@H]2CC[C@]1(C)/C(=N/O)[C@@H]2[n+]1ccccc1 ZINC000004834187 187470079 /nfs/dbraw/zinc/47/00/79/187470079.db2.gz GOJSQMBDTXKYPT-SNCYWBTKSA-O 1 0 245.346 2.802 50 30 BFEARO C[NH2+]CC#CCOc1c(Cl)cccc1Cl ZINC000016623596 352557840 /nfs/dbraw/zinc/55/78/40/352557840.db2.gz QJKGLBFMKVRICA-UHFFFAOYSA-N 1 0 244.121 2.595 50 30 BFEARO CC#CC[NH2+][C@H](C)c1cccc(-n2ccnc2)c1 ZINC000189892523 188081083 /nfs/dbraw/zinc/08/10/83/188081083.db2.gz LQBRQNITEZRPMB-CYBMUJFWSA-N 1 0 239.322 2.546 50 30 BFEARO C=C[C@H]([NH3+])c1ccc(C(F)(F)F)cc1 ZINC000044138963 188123185 /nfs/dbraw/zinc/12/31/85/188123185.db2.gz VQHLJBHRAVBSPS-VIFPVBQESA-N 1 0 201.191 2.891 50 30 BFEARO C=C(C)[C@@H]1CC[C@@H](C)O[C@H]1C[NH+]1CCCC1 ZINC000004029232 188160136 /nfs/dbraw/zinc/16/01/36/188160136.db2.gz OESHVYGQGUCFKO-RDBSUJKOSA-N 1 0 223.360 2.842 50 30 biogenic BFEARO C=CCc1ccccc1O[C@@H]1CCC[NH2+]C1 ZINC000014631668 188224809 /nfs/dbraw/zinc/22/48/09/188224809.db2.gz WTQHYGPQAHXXGG-CYBMUJFWSA-N 1 0 217.312 2.546 50 30 BFEARO C=CCc1ccccc1O[C@H]1CCC[NH2+]C1 ZINC000014631670 188225552 /nfs/dbraw/zinc/22/55/52/188225552.db2.gz WTQHYGPQAHXXGG-ZDUSSCGKSA-N 1 0 217.312 2.546 50 30 BFEARO N#Cc1ccc(-c2cccc(C[NH3+])c2)s1 ZINC000050266923 181095520 /nfs/dbraw/zinc/09/55/20/181095520.db2.gz NCKUJEKNJAMMGL-UHFFFAOYSA-N 1 0 214.293 2.745 50 30 BFEARO CC1(C)CCC[C@@](C)(C#CC[NH+]2CCCC2)O1 ZINC000006668120 360559748 /nfs/dbraw/zinc/55/97/48/360559748.db2.gz OHBXFAJTBJTMHD-HNNXBMFYSA-N 1 0 235.371 2.823 50 30 BFEARO C[C@@H](C1CC1)[N@H+](CCC#N)C[C@H]1CCC=CO1 ZINC000252539682 363841326 /nfs/dbraw/zinc/84/13/26/363841326.db2.gz OIOUTVUEKAZJHD-GXTWGEPZSA-N 1 0 234.343 2.693 50 30 BFEARO CN(C)C=[NH+]c1cc(N(C)C)nc2ccccc21 ZINC000252619451 364151913 /nfs/dbraw/zinc/15/19/13/364151913.db2.gz LPTSFECPEOYFKO-UHFFFAOYSA-N 1 0 242.326 2.522 50 30 BFEARO ON=C1CC[C@H]2C[N@@H+](C3CCCCC3)C[C@@H]2C1 ZINC000252619891 364155722 /nfs/dbraw/zinc/15/57/22/364155722.db2.gz LTSLFNBPLYFMAG-RYUDHWBXSA-N 1 0 236.359 2.881 50 30 BFEARO C=CC[C@H]1[NH2+][C@@H](CC=C)Cc2c(N)cccc21 ZINC000019973747 371212974 /nfs/dbraw/zinc/21/29/74/371212974.db2.gz BTXLHLDPUHBVCS-XHDPSFHLSA-N 1 0 228.339 2.976 50 30 BFEARO CC(=O)c1ccc(CC(C)(C)[NH2+]CCC#N)cc1 ZINC000096027967 371383642 /nfs/dbraw/zinc/38/36/42/371383642.db2.gz YYNFRWMZXNEZOV-UHFFFAOYSA-N 1 0 244.338 2.714 50 30 BFEARO C=C1C[C@H](C(C)(C)C[NH+](C)C)O[C@@H](C)C1 ZINC000003152176 371890608 /nfs/dbraw/zinc/89/06/08/371890608.db2.gz KMOSNQZZROCJCC-NWDGAFQWSA-N 1 0 211.349 2.698 50 30 biogenic BFEARO CC(=C\[NH+](C)C)/C=C1\Nc2ccccc2C1=O ZINC000032222283 372163358 /nfs/dbraw/zinc/16/33/58/372163358.db2.gz KICCNSYIUSLTBK-YFWLALPLSA-N 1 0 228.295 2.644 50 30 BFEARO O=C(C[n+]1ccccc1)c1ccc(Cl)cc1 ZINC000001640975 182032923 /nfs/dbraw/zinc/03/29/23/182032923.db2.gz IHPMKMIDMUXURP-UHFFFAOYSA-N 1 0 232.690 2.510 50 30 BFEARO O=C(C[n+]1cccc(Cl)c1)c1ccccc1 ZINC000001559950 182032724 /nfs/dbraw/zinc/03/27/24/182032724.db2.gz YZQSGBKNMGHWIK-UHFFFAOYSA-N 1 0 232.690 2.510 50 30 BFEARO C=CCCCN(C)C(=O)C[C@@H]([NH3+])c1ccccc1 ZINC000158160314 383944218 /nfs/dbraw/zinc/94/42/18/383944218.db2.gz VWNNOCWFLRZPKO-CQSZACIVSA-N 1 0 246.354 2.501 50 30 BFEARO Cc1csc(C(C)(C)[NH2+]CCCCC#N)n1 ZINC000072663002 384171734 /nfs/dbraw/zinc/17/17/34/384171734.db2.gz XBGNRIKPCCIQDH-UHFFFAOYSA-N 1 0 237.372 2.970 50 30 BFEARO O=[N+](Cc1ccccc1)Cc1ccccc1 ZINC000001737113 384448831 /nfs/dbraw/zinc/44/88/31/384448831.db2.gz UBINNYMQZVKNFF-PTNGSMBKSA-N 1 0 211.264 2.816 50 30 BFEARO C=C(C)C[N@@H+](C)[C@H](C)c1cccc(O)c1 ZINC000071892974 384513479 /nfs/dbraw/zinc/51/34/79/384513479.db2.gz FCJUYETWKCNUQV-LLVKDONJSA-N 1 0 205.301 2.961 50 30 BFEARO C=C(C)C[NH+]1CCC(c2cnn(CC)c2)CC1 ZINC000097200458 384704330 /nfs/dbraw/zinc/70/43/30/384704330.db2.gz KGKWWFTVSSXHCK-UHFFFAOYSA-N 1 0 233.359 2.659 50 30 BFEARO CC(C)(C)CN(CCC#N)Cc1ccccn1 ZINC000071916289 384760977 /nfs/dbraw/zinc/76/09/77/384760977.db2.gz PJYFSQZRAGHEAZ-UHFFFAOYSA-N 1 0 231.343 2.843 50 30 BFEARO CC(C)CNC(=[NH2+])Nc1ccc2c(c1)CCC2 ZINC000052069523 385634042 /nfs/dbraw/zinc/63/40/42/385634042.db2.gz KUGIKYMLAKADEG-UHFFFAOYSA-N 1 0 231.343 2.558 50 30 BFEARO CC(C)CC[NH2+]Cc1cccc(C#N)c1 ZINC000019911889 386712164 /nfs/dbraw/zinc/71/21/64/386712164.db2.gz 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245.322 2.781 50 30 BFEARO CCC(C)(C)[NH2+]Cc1ccc(C#N)cc1 ZINC000019879973 168299307 /nfs/dbraw/zinc/29/93/07/168299307.db2.gz NAQWTQOVEZTTST-UHFFFAOYSA-N 1 0 202.301 2.836 50 30 BFEARO CC[C@@H]1C[C@H](C)C[N@@H+]1C[C@@H](C#N)CCC#N ZINC000195532101 171127240 /nfs/dbraw/zinc/12/72/40/171127240.db2.gz MKPAVUYJAQDDIT-YNEHKIRRSA-N 1 0 219.332 2.550 50 30 BFEARO C[NH+](C)/C=C/C=C1\CCc2ccccc2C1=O ZINC000012341414 172351096 /nfs/dbraw/zinc/35/10/96/172351096.db2.gz PFXDCKOSCNEUJF-WEFRXHSZSA-N 1 0 227.307 2.817 50 30 BFEARO C[NH+](C)CCSc1ccc(C#N)cc1Cl ZINC000095020336 172473765 /nfs/dbraw/zinc/47/37/65/172473765.db2.gz NTFHRWPUQHXEGU-UHFFFAOYSA-N 1 0 240.759 2.865 50 30 BFEARO C[C@H]1C[N@H+](Cc2ccccc2)[C@@H](C)C/C1=N\O ZINC000009330864 177266843 /nfs/dbraw/zinc/26/68/43/177266843.db2.gz VJXBICUWSHNVFV-RFAVTROOSA-N 1 0 232.327 2.747 50 30 BFEARO N#Cc1ccc(C[NH+]2CCCCC2)cc1 ZINC000005177709 264844930 /nfs/dbraw/zinc/84/49/30/264844930.db2.gz JOGVBKNLRQCYKS-UHFFFAOYSA-N 1 0 200.285 2.544 50 30 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/nfs/dbraw/zinc/78/78/69/371787869.db2.gz SAIPQXUFAYWMCZ-YNEHKIRRSA-N 1 0 236.359 2.616 50 30 BFEARO O=[N+]([O-])c1cccc(C[N+](=O)c2ccccc2)c1 ZINC000103754980 182944146 /nfs/dbraw/zinc/94/41/46/182944146.db2.gz MVRJCWHZAFUMPZ-UHFFFAOYSA-N 1 0 242.234 2.856 50 30 BFEARO CC(=C/[NH+](C)C)/C=C1\Nc2ccccc2C1=O ZINC000012342747 384313165 /nfs/dbraw/zinc/31/31/65/384313165.db2.gz KICCNSYIUSLTBK-KHGXCJAJSA-N 1 0 228.295 2.644 50 30 BFEARO C[NH+](C)CCCCCCCCC(/C=N/O)=N\O ZINC000004738120 384647249 /nfs/dbraw/zinc/64/72/49/384647249.db2.gz LZRLJKXWZVWUEI-PHEQNACWSA-N 1 0 243.351 2.569 50 30 BFEARO C#Cc1ccc(C[N@H+](C)Cc2ccncc2)cc1 ZINC000225745031 384887982 /nfs/dbraw/zinc/88/79/82/384887982.db2.gz FOSXKUSOEZLTLT-UHFFFAOYSA-N 1 0 236.318 2.695 50 30 BFEARO N#CCC1CC[NH+](CC2CC(F)(F)C2)CC1 ZINC000336274606 385109438 /nfs/dbraw/zinc/10/94/38/385109438.db2.gz BNMKAFZRNHDGMX-UHFFFAOYSA-N 1 0 228.286 2.657 50 30 BFEARO C=C(C)C#CC[N+](C)(C)CC#Cc1ccccc1 ZINC000002337885 385094120 /nfs/dbraw/zinc/09/41/20/385094120.db2.gz CBYFKHZDHMZZMQ-UHFFFAOYSA-N 1 0 238.354 2.694 50 30 BFEARO C=CCCCN(C)C(=O)C[C@H]([NH3+])c1ccccc1 ZINC000158160183 385239286 /nfs/dbraw/zinc/23/92/86/385239286.db2.gz VWNNOCWFLRZPKO-AWEZNQCLSA-N 1 0 246.354 2.501 50 30 BFEARO CC[N@H+](CCCC#N)C[C@H](O)c1ccc(C)cc1 ZINC000076015787 387450394 /nfs/dbraw/zinc/45/03/94/387450394.db2.gz UKUMRCOILPLEAK-HNNXBMFYSA-N 1 0 246.354 2.654 50 30 BFEARO C[N@@H+](Cc1ccc(C#N)cc1)C[C@H]1CCCCO1 ZINC000042240480 388275055 /nfs/dbraw/zinc/27/50/55/388275055.db2.gz QLCJMLLLTXBHEV-OAHLLOKOSA-N 1 0 244.338 2.559 50 30 BFEARO C#CC[N@@H+](CCCCC#N)Cc1cccc(C)n1 ZINC000076144231 388380253 /nfs/dbraw/zinc/38/02/53/388380253.db2.gz DFPZPSQAWWCREL-UHFFFAOYSA-N 1 0 241.338 2.519 50 30 BFEARO C[C@@H]([NH3+])c1nc(-c2ccc(C#N)cc2)cs1 ZINC000041059189 388430964 /nfs/dbraw/zinc/43/09/64/388430964.db2.gz VFIFVTFLNDXWMW-MRVPVSSYSA-N 1 0 229.308 2.701 50 30 BFEARO C=CCNc1cc(C)[nH+]c2ccc(C)cc12 ZINC000013042878 388727800 /nfs/dbraw/zinc/72/78/00/388727800.db2.gz RAKVWSJJPKETFP-UHFFFAOYSA-N 1 0 212.296 2.871 50 30 BFEARO C[C@@H]([NH2+]C[C@H](O)C(C)(C)C)c1ccc(C#N)cc1 ZINC000095987904 388798903 /nfs/dbraw/zinc/79/89/03/388798903.db2.gz BDPMHTKXLXABBQ-RISCZKNCSA-N 1 0 246.354 2.616 50 30 BFEARO N#Cc1ccnc(CN2CCc3ccccc3C2)c1 ZINC000299797447 135207075 /nfs/dbraw/zinc/20/70/75/135207075.db2.gz RKJVYJDDZOLCOT-UHFFFAOYSA-N 1 0 249.317 2.512 50 30 BFEARO C=C(C)C[N@@H+](CC)Cc1cccc(O)c1 ZINC000000279394 397930511 /nfs/dbraw/zinc/93/05/11/397930511.db2.gz LODXMYKKEWMNND-UHFFFAOYSA-N 1 0 205.301 2.790 50 30 BFEARO Brc1ccc(NC2=[NH+]CCC2)cc1 ZINC000003079005 166098380 /nfs/dbraw/zinc/09/83/80/166098380.db2.gz YJAOUUBKCIDGCN-UHFFFAOYSA-N 1 0 239.116 2.863 50 30 BFEARO Brc1ccccc1NC1=[NH+]CCC1 ZINC000002638037 166103351 /nfs/dbraw/zinc/10/33/51/166103351.db2.gz BZTVFFFCTKBIIT-UHFFFAOYSA-N 1 0 239.116 2.863 50 30 BFEARO CC(C)CC[NH2+]Cc1ccc(C#N)cc1 ZINC000019912007 166861572 /nfs/dbraw/zinc/86/15/72/166861572.db2.gz BAIBKQPJDCIBKB-UHFFFAOYSA-N 1 0 202.301 2.694 50 30 BFEARO CC[C@@](C)(C#CC[NH+]1CCCCC1)OCCC#N ZINC000002294461 171161913 /nfs/dbraw/zinc/16/19/13/171161913.db2.gz NLXXSPMPZIUMIU-HNNXBMFYSA-N 1 0 248.370 2.575 50 30 BFEARO CN(C)c1ccccc1C(=O)/C=C/C=C/[NH+](C)C ZINC000018083413 172350489 /nfs/dbraw/zinc/35/04/89/172350489.db2.gz RGGKNXSWDUTXSN-MKICQXMISA-N 1 0 244.338 2.567 50 30 BFEARO C[NH+]1CCC([C@H](C#N)c2ccccc2)CC1 ZINC000169795029 173000767 /nfs/dbraw/zinc/00/07/67/173000767.db2.gz GCETYBDSGQBTEC-CQSZACIVSA-N 1 0 214.312 2.636 50 30 BFEARO COc1ccc([S+]2CCCCC2)cc1 ZINC000004976430 175200658 /nfs/dbraw/zinc/20/06/58/175200658.db2.gz SJOTUCUITNTTEO-UHFFFAOYSA-N 1 0 209.334 2.856 50 30 BFEARO C[C@@H]1CC[N@H+](CCC#N)[C@H]2CCCC[C@H]12 ZINC000042185683 176168013 /nfs/dbraw/zinc/16/80/13/176168013.db2.gz YUBPZRYARLEOFT-UPJWGTAASA-N 1 0 206.333 2.801 50 30 BFEARO C[C@H](NC1=[NH+]CCC1)c1ccc(F)cc1 ZINC000002659790 176550749 /nfs/dbraw/zinc/55/07/49/176550749.db2.gz MNEVCGXNOOAFPU-VIFPVBQESA-N 1 0 206.264 2.669 50 30 BFEARO C[C@@H]1CC[N@H+](CCC#N)[C@@H]2CCCC[C@H]12 ZINC000242305017 524503949 /nfs/dbraw/zinc/50/39/49/524503949.db2.gz YUBPZRYARLEOFT-JHJVBQTASA-N 1 0 206.333 2.801 50 30 BFEARO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCC[C@H](O)C2)CC1 ZINC000004988809 635176896 /nfs/dbraw/zinc/17/68/96/635176896.db2.gz WDPXODBODZAIGF-CABCVRRESA-N 1 0 235.371 2.746 50 30 BFEARO C=C(C)[C@H]1CC=C(C[N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000023281831 645828151 /nfs/dbraw/zinc/82/81/51/645828151.db2.gz WDPXODBODZAIGF-LSDHHAIUSA-N 1 0 235.371 2.746 50 30 BFEARO C[C@H](CC#CC[NH+]1CCCC1)OC(C)(C)C ZINC000005528844 970833347 /nfs/dbraw/zinc/83/33/47/970833347.db2.gz IGLCCGKIDKUMQB-CYBMUJFWSA-N 1 0 223.360 2.679 50 30 BFEARO C=C[C@@H]1CC[N@@H+](Cc2cc3c(cc2C)OCO3)C1 ZINC000820443845 968474176 /nfs/dbraw/zinc/47/41/76/968474176.db2.gz UMHRBRJPOLXJHU-GFCCVEGCSA-N 1 0 245.322 2.732 50 30 BFEARO Cc1cc[n+](CC(=O)c2ccc(Cl)cc2)cc1 ZINC000003130513 178309073 /nfs/dbraw/zinc/30/90/73/178309073.db2.gz JXOAYSBMTLOMDC-UHFFFAOYSA-N 1 0 246.717 2.819 50 30 BFEARO Cc1ccc([NH+]=C2NC(=N)c3ccccc32)cc1 ZINC000018158757 178359596 /nfs/dbraw/zinc/35/95/96/178359596.db2.gz CYUAYNFKQWLQDD-UHFFFAOYSA-N 1 0 235.290 2.792 50 30 BFEARO Cc1ccc[n+]([C@@H](C)C(=O)c2ccccc2)c1 ZINC000001955965 342713739 /nfs/dbraw/zinc/71/37/39/342713739.db2.gz SIOSLSBEKQQGLM-ZDUSSCGKSA-N 1 0 226.299 2.726 50 30 BFEARO Cc1sc[n+](CC(=O)c2ccccc2)c1C ZINC000003916477 342739658 /nfs/dbraw/zinc/73/96/58/342739658.db2.gz LYLFQLCLUXOFOL-UHFFFAOYSA-N 1 0 232.328 2.535 50 30 investigational BFEARO C[N@H+](CCC#N)C12CC3CC(CC(C3)C1)C2 ZINC000003995685 342740150 /nfs/dbraw/zinc/74/01/50/342740150.db2.gz YVBAYRNDCUDXEC-UHFFFAOYSA-N 1 0 218.344 2.801 50 30 BFEARO N#C[C@@H]1CC[C@@H]([NH2+]C2CCC(F)(F)CC2)C1 ZINC000335620988 136239692 /nfs/dbraw/zinc/23/96/92/136239692.db2.gz ZHESNWDVXXVSOA-MWLCHTKSSA-N 1 0 228.286 2.846 50 30 BFEARO N#Cc1cccc(C[N@H+]2C[C@@H]3CC=CC[C@@H]3C2)c1 ZINC000071749065 398318778 /nfs/dbraw/zinc/31/87/78/398318778.db2.gz NAHGJQSAOCGHGI-IYBDPMFKSA-N 1 0 238.334 2.956 50 30 BFEARO CC(C)N/C(=[NH+]\C(C)C)OC(C)(C)C ZINC000034611877 343275812 /nfs/dbraw/zinc/27/58/12/343275812.db2.gz FESDUDPSRMWIDL-UHFFFAOYSA-N 1 0 200.326 2.564 50 30 BFEARO C[C@@H](C1CC1)[N@H+](CCC#N)C[C@@H]1CCC=CO1 ZINC000225579905 345221849 /nfs/dbraw/zinc/22/18/49/345221849.db2.gz OIOUTVUEKAZJHD-JSGCOSHPSA-N 1 0 234.343 2.693 50 30 BFEARO Cc1ccc(C(=O)C[n+]2cccc(C)c2C)cc1 ZINC000003130472 346295546 /nfs/dbraw/zinc/29/55/46/346295546.db2.gz YMJZFWDFZKSGTD-UHFFFAOYSA-N 1 0 240.326 2.782 50 30 BFEARO CC(C)[N@H+](Cc1ccccc1C#N)CC(C)(C)O ZINC000089869632 191022022 /nfs/dbraw/zinc/02/20/22/191022022.db2.gz IDQQNMKKOHTMCA-UHFFFAOYSA-N 1 0 246.354 2.540 50 30 BFEARO CC1=C(/C=C/C(=O)CC[NH3+])C(C)(C)CCC1 ZINC000005305401 191121687 /nfs/dbraw/zinc/12/16/87/191121687.db2.gz IKYTVLNFZWXIDC-VOTSOKGWSA-N 1 0 221.344 2.987 50 30 BFEARO CS[C@H]1CCC[C@@H]1[N@H+](C)CCCCC#N ZINC000076147377 362981744 /nfs/dbraw/zinc/98/17/44/362981744.db2.gz LWKZJABMWPGPEN-RYUDHWBXSA-N 1 0 226.389 2.896 50 30 BFEARO CC(/C=[NH+]/n1c(C)nnc1C)=C/c1ccccc1 ZINC000005886304 187758357 /nfs/dbraw/zinc/75/83/57/187758357.db2.gz CBBYAPSSTJJZJA-LFHBGGBDSA-N 1 0 240.310 2.832 50 30 BFEARO CC(CC(C)(C)C1CCCCC1)N=NC(N)=[NH2+] ZINC000004602864 188514893 /nfs/dbraw/zinc/51/48/93/188514893.db2.gz NVHRCKPYKUQPDH-MHWRWJLKSA-N 1 0 238.379 2.632 50 30 BFEARO C=CCc1cc(C)ccc1OCC[NH2+]CC ZINC000006728687 188515176 /nfs/dbraw/zinc/51/51/76/188515176.db2.gz VYVYWCHUIZZDDD-UHFFFAOYSA-N 1 0 219.328 2.712 50 30 BFEARO N#Cc1cccc(C[NH2+]CCc2cccs2)c1 ZINC000019948678 181138433 /nfs/dbraw/zinc/13/84/33/181138433.db2.gz ZOQIZVDQIPOLRE-UHFFFAOYSA-N 1 0 242.347 2.952 50 30 BFEARO N#[N+]N=C(NO)c1ccccc1Br ZINC000685939444 538886503 /nfs/dbraw/zinc/88/65/03/538886503.db2.gz PXTNTSRYFFIWFO-YRNVUSSQSA-N 1 0 241.048 2.895 50 30 BFEARO O=C1C=C([NH2+]N2CCCc3ccccc32)CCC1 ZINC000252621401 364223301 /nfs/dbraw/zinc/22/33/01/364223301.db2.gz MXQNTTFANZXYBY-UHFFFAOYSA-N 1 0 242.322 2.938 50 30 BFEARO COc1ccccc1C[NH2+]C1CCC(C#N)CC1 ZINC000258859281 370855805 /nfs/dbraw/zinc/85/58/05/370855805.db2.gz RUXPQSKRVGCVEM-UHFFFAOYSA-N 1 0 244.338 2.867 50 30 BFEARO CCCC[NH+](CC#C/C(C)=C/CO)CCCC ZINC000022215392 168787605 /nfs/dbraw/zinc/78/76/05/168787605.db2.gz IYPVXGPQKZYCDE-XNTDXEJSSA-N 1 0 237.387 2.831 50 30 BFEARO O=[N+](Cc1ccc(O)cc1)c1ccccc1 ZINC000001786915 383936416 /nfs/dbraw/zinc/93/64/16/383936416.db2.gz OVAJUMUKJOTHRY-UVTDQMKNSA-N 1 0 213.236 2.653 50 30 BFEARO C/[NH+]=C(/C)c1c(C)n(C)c2ccccc21 ZINC000101166814 384366743 /nfs/dbraw/zinc/36/67/43/384366743.db2.gz PMSFIHLPUQHHLN-ZROIWOOFSA-N 1 0 200.285 2.926 50 30 BFEARO C/C(=C\c1ccccc1)C(=O)CC[NH+](C)C ZINC000004575231 384442891 /nfs/dbraw/zinc/44/28/91/384442891.db2.gz BOWBHFNSIUTSMW-VAWYXSNFSA-N 1 0 217.312 2.611 50 30 BFEARO Cc1ccc2c(c1)[nH]c(C=O)c2/[NH+]=C/N(C)C ZINC000100978975 384661525 /nfs/dbraw/zinc/66/15/25/384661525.db2.gz KKRKVPXDCVQJAD-RIYZIHGNSA-N 1 0 229.283 2.510 50 30 BFEARO Cc1ccc2[nH]c(C=O)c(/[NH+]=C/N(C)C)c2c1 ZINC000100978966 384661804 /nfs/dbraw/zinc/66/18/04/384661804.db2.gz QUUIDYBJVUPAOU-RIYZIHGNSA-N 1 0 229.283 2.510 50 30 BFEARO CCCCOCCCNC1=[NH+]CCCCC1 ZINC000002641791 385509404 /nfs/dbraw/zinc/50/94/04/385509404.db2.gz RLMCOZGWWRRTPQ-UHFFFAOYSA-N 1 0 226.364 2.755 50 30 BFEARO C=CCC[C@@H](O)C[N@H+]1CCCC[C@@H](SC)C1 ZINC000134550897 386424301 /nfs/dbraw/zinc/42/43/01/386424301.db2.gz UYYJJBGJANYLBL-CHWSQXEVSA-N 1 0 243.416 2.531 50 30 BFEARO N#CCC[N@@H+]1CCC[C@@H]1Cc1ccccc1 ZINC000055472097 386533008 /nfs/dbraw/zinc/53/30/08/386533008.db2.gz AJRLRYLKXVYRSY-CQSZACIVSA-N 1 0 214.312 2.607 50 30 BFEARO C=CC[NH2+]Cc1cccn1-c1ccccc1 ZINC000002496690 386675953 /nfs/dbraw/zinc/67/59/53/386675953.db2.gz LKVGKPWWHBUJIQ-UHFFFAOYSA-N 1 0 212.296 2.753 50 30 BFEARO C=CC[NH2+]Cc1cc(Cl)ccc1OC ZINC000006698033 386828181 /nfs/dbraw/zinc/82/81/81/386828181.db2.gz ONIMDBVKDDHJJL-UHFFFAOYSA-N 1 0 211.692 2.624 50 30 BFEARO C#CC[NH+]1CCC(c2cccs2)CC1 ZINC000075172425 387155601 /nfs/dbraw/zinc/15/56/01/387155601.db2.gz LNEOAXPZORSLMW-UHFFFAOYSA-N 1 0 205.326 2.561 50 30 BFEARO CC(C)/C=C1/CCCCC1=[NH+]n1cnnc1 ZINC000254291243 388635027 /nfs/dbraw/zinc/63/50/27/388635027.db2.gz OUOBOPWKEASDDT-QBUZNQLTSA-N 1 0 218.304 2.639 50 30 BFEARO C=CC[NH2+][C@@H](C)c1nc2ccccc2n1CC ZINC000095941265 388792458 /nfs/dbraw/zinc/79/24/58/388792458.db2.gz RAQFVAYVTZGHGG-NSHDSACASA-N 1 0 229.327 2.893 50 30 BFEARO C[C@H]([NH2+]CCCC#N)c1cccc(F)c1F ZINC000095986046 388799532 /nfs/dbraw/zinc/79/95/32/388799532.db2.gz FKDYBWAYWPDLQO-VIFPVBQESA-N 1 0 224.254 2.919 50 30 BFEARO CCC(O)(CC)C[N@H+](C)Cc1ccc(C#N)cc1 ZINC000095991047 388801507 /nfs/dbraw/zinc/80/15/07/388801507.db2.gz SBRMWIYVHDWEOL-UHFFFAOYSA-N 1 0 246.354 2.541 50 30 BFEARO C(#CC[NH+]1CCCCC1)COc1ccccc1 ZINC000003040379 166225761 /nfs/dbraw/zinc/22/57/61/166225761.db2.gz MKJUGLATHCMJOY-UHFFFAOYSA-N 1 0 229.323 2.555 50 30 BFEARO C(=C/c1ccccc1)\C=N/[n+]1ccccc1 ZINC000019800235 166225852 /nfs/dbraw/zinc/22/58/52/166225852.db2.gz XWLZBJJCQLXFBR-XGQUATGFSA-N 1 0 209.272 2.521 50 30 BFEARO C=CCC[C@@H](C)[NH2+][C@H]1CCOC(C)(C)C1 ZINC000097375369 166295055 /nfs/dbraw/zinc/29/50/55/166295055.db2.gz JPOXPGYEXYAHTR-NEPJUHHUSA-N 1 0 211.349 2.888 50 30 BFEARO C=CC[NH+]1CCC([C@H](O)c2ccccc2)CC1 ZINC000042634816 166352559 /nfs/dbraw/zinc/35/25/59/166352559.db2.gz MSAQDJFDEFLSLP-OAHLLOKOSA-N 1 0 231.339 2.618 50 30 BFEARO C=CC[NH2+]C/C=C/COc1ccc(F)cc1 ZINC000012343794 166396678 /nfs/dbraw/zinc/39/66/78/166396678.db2.gz IIFJLAYCEAXVOA-ONEGZZNKSA-N 1 0 221.275 2.536 50 30 BFEARO C=CC[NH2+]CCCOc1cccc(Cl)c1 ZINC000005005468 166398573 /nfs/dbraw/zinc/39/85/73/166398573.db2.gz TZSAQLCBUUFGFF-UHFFFAOYSA-N 1 0 225.719 2.885 50 30 BFEARO C=CC[NH2+]CCOc1ccc(CCC)cc1OC ZINC000016488728 166399313 /nfs/dbraw/zinc/39/93/13/166399313.db2.gz YQQBHBHPIBAJTP-UHFFFAOYSA-N 1 0 249.354 2.802 50 30 BFEARO CC[C@@H]1CSC(Nc2ccccc2)=N1 ZINC000012417639 171113770 /nfs/dbraw/zinc/11/37/70/171113770.db2.gz LOPXTRMPYUWBFN-SECBINFHSA-N 1 0 206.314 2.789 50 30 BFEARO C[NH+](C)/C=C/C=C/C(=O)c1cccs1 ZINC000063591206 172350768 /nfs/dbraw/zinc/35/07/68/172350768.db2.gz JJFZLVQKXFOMMS-PHQNLGIASA-N 1 0 207.298 2.562 50 30 BFEARO C[C@@H](NC1=[NH+]CCC1)c1ccc(F)cc1 ZINC000002659792 175593774 /nfs/dbraw/zinc/59/37/74/175593774.db2.gz MNEVCGXNOOAFPU-SECBINFHSA-N 1 0 206.264 2.669 50 30 BFEARO C=C(C)CNC(=[NH2+])Nc1ccc(C)c(C)c1 ZINC000162453978 518587753 /nfs/dbraw/zinc/58/77/53/518587753.db2.gz PSBSWXXFJTYYKM-UHFFFAOYSA-N 1 0 217.316 2.606 50 30 BFEARO CC[N@H+](CCCC(=O)NC)Cc1cccs1 ZINC000328595826 520996909 /nfs/dbraw/zinc/99/69/09/520996909.db2.gz FTPXRSNLNSGESV-UHFFFAOYSA-N 1 0 240.372 2.937 50 30 BFEARO C=C(C)[C@H]1CC=C(C[N@@H+]2CCC[C@H](O)C2)CC1 ZINC000004988808 635177585 /nfs/dbraw/zinc/17/75/85/635177585.db2.gz WDPXODBODZAIGF-GJZGRUSLSA-N 1 0 235.371 2.746 50 30 BFEARO C=CC[N@H+](C)CCSc1cccc(O)c1 ZINC000585118947 972148614 /nfs/dbraw/zinc/14/86/14/972148614.db2.gz JRADPPVAWGIEIX-UHFFFAOYSA-N 1 0 223.341 2.602 50 30 BFEARO Cc1ccc(-c2nc(C#N)c([N+](C)(C)C)o2)cc1 ZINC000072238713 178332445 /nfs/dbraw/zinc/33/24/45/178332445.db2.gz ISTAPPSHZOXDOD-UHFFFAOYSA-N 1 0 242.302 2.718 50 30 BFEARO N#CCCOC1CC[NH+](Cc2ccccc2)CC1 ZINC000002557557 342724066 /nfs/dbraw/zinc/72/40/66/342724066.db2.gz XTUAIKRVIJDPCZ-UHFFFAOYSA-N 1 0 244.338 2.581 50 30 BFEARO CCC(CC)[NH2+]Cc1cccc(C#N)c1 ZINC000019883814 168390398 /nfs/dbraw/zinc/39/03/98/168390398.db2.gz SFPNKYUOARVIOM-UHFFFAOYSA-N 1 0 202.301 2.836 50 30 BFEARO N#C[C@H]1CC[C@@H]([NH2+]C2CCC(F)(F)CC2)C1 ZINC000335620986 136239672 /nfs/dbraw/zinc/23/96/72/136239672.db2.gz ZHESNWDVXXVSOA-GXSJLCMTSA-N 1 0 228.286 2.846 50 30 BFEARO C[C@@H]1C/C(=N/O)[C@@H](C)C[N@@H+]1CCc1ccccc1 ZINC000004712814 343273573 /nfs/dbraw/zinc/27/35/73/343273573.db2.gz RSOJDXFITJOAFZ-UBQVSUSGSA-N 1 0 246.354 2.790 50 30 BFEARO N#C[C@H]1CC[C@@H]([NH2+]Cc2ccccc2F)C1 ZINC000335283449 345179846 /nfs/dbraw/zinc/17/98/46/345179846.db2.gz IRXMZCBEPJFMOC-CMPLNLGQSA-N 1 0 218.275 2.608 50 30 BFEARO C=CCOc1ccc(C[NH2+]CC2CC2)cc1 ZINC000020086202 187370856 /nfs/dbraw/zinc/37/08/56/187370856.db2.gz BHMJSANWKYJROV-UHFFFAOYSA-N 1 0 217.312 2.751 50 30 BFEARO CC1(C)SC[C@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000282649380 188222697 /nfs/dbraw/zinc/22/26/97/188222697.db2.gz HQRJLCTXMFYCMV-GFCCVEGCSA-N 1 0 232.352 2.542 50 30 BFEARO N#CCCC[N@@H+]1CCC[C@@H]2CCCC[C@@H]21 ZINC000035174420 181036211 /nfs/dbraw/zinc/03/62/11/181036211.db2.gz HWNDORSIEYMORI-STQMWFEESA-N 1 0 206.333 2.945 50 30 BFEARO C=CCc1ccccc1OC1CC[NH2+]CC1 ZINC000014631906 355869223 /nfs/dbraw/zinc/86/92/23/355869223.db2.gz BSFMCOLVTWOQDC-UHFFFAOYSA-N 1 0 217.312 2.546 50 30 BFEARO CCN1C=CC=C/C1=C/C=C1/C=CC=CC1=O ZINC000409415899 356389418 /nfs/dbraw/zinc/38/94/18/356389418.db2.gz NTVFYYIBNJTPSJ-WGYBXSNTSA-N 1 0 225.291 2.897 50 30 BFEARO C=C(C)C[N@@H+](CC)Cc1ccc(OC)cc1O ZINC000023281996 356636049 /nfs/dbraw/zinc/63/60/49/356636049.db2.gz FTPSLEUXXLBVLH-UHFFFAOYSA-N 1 0 235.327 2.799 50 30 BFEARO CCO[C@@H]1C[C@H]([NH2+][C@H](CC)CC#N)C12CCC2 ZINC000225244463 541483031 /nfs/dbraw/zinc/48/30/31/541483031.db2.gz SAIPQXUFAYWMCZ-FRRDWIJNSA-N 1 0 236.359 2.616 50 30 BFEARO CCCCCCC[NH2+]C(C)(C)/C=N/O ZINC000003162474 383998989 /nfs/dbraw/zinc/99/89/89/383998989.db2.gz YYBCRELLTLWQPF-JLHYYAGUSA-N 1 0 200.326 2.785 50 30 BFEARO C=C(C)C[N@@H+](C)[C@@H](C)c1cccc(O)c1 ZINC000071892973 384000249 /nfs/dbraw/zinc/00/02/49/384000249.db2.gz FCJUYETWKCNUQV-NSHDSACASA-N 1 0 205.301 2.961 50 30 BFEARO C=C(Br)C[NH2+]C1CCCCC1 ZINC000002765442 384184812 /nfs/dbraw/zinc/18/48/12/384184812.db2.gz YFNVYDSHFJBZMS-UHFFFAOYSA-N 1 0 218.138 2.817 50 30 BFEARO CC[NH+](CC)CCN/N=C(\C)Cc1ccccc1 ZINC000071773072 384177996 /nfs/dbraw/zinc/17/79/96/384177996.db2.gz RQKJKQNCKQAQIB-SAPNQHFASA-N 1 0 247.386 2.536 50 30 BFEARO Cc1cnc(C(C)(C)[NH2+]CCCCC#N)s1 ZINC000097374446 384178036 /nfs/dbraw/zinc/17/80/36/384178036.db2.gz KEZHZKGBAQQPFC-UHFFFAOYSA-N 1 0 237.372 2.970 50 30 BFEARO N#Cc1ccc(C[NH2+][C@@H]2CC[C@H](F)C2)s1 ZINC000308884344 384381745 /nfs/dbraw/zinc/38/17/45/384381745.db2.gz RWVYXJUVEFRUKP-DTWKUNHWSA-N 1 0 224.304 2.600 50 30 BFEARO C[C@@H](O)C[N@H+](CCCCC#N)C1CCCCC1 ZINC000069918633 384831479 /nfs/dbraw/zinc/83/14/79/384831479.db2.gz OAWSXLDWFDKCPS-CYBMUJFWSA-N 1 0 238.375 2.696 50 30 BFEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(O)CC2)CC1 ZINC000004988975 385285017 /nfs/dbraw/zinc/28/50/17/385285017.db2.gz JARDXKIBQBFSOC-CQSZACIVSA-N 1 0 235.371 2.746 50 30 BFEARO O/N=C1\CC[C@H]2C[N@@H+](C3CCCCC3)C[C@@H]2C1 ZINC000169311754 385412028 /nfs/dbraw/zinc/41/20/28/385412028.db2.gz LTSLFNBPLYFMAG-NWKFZWBHSA-N 1 0 236.359 2.881 50 30 BFEARO N#CCC[N@@H+]1CCC[C@H]1CCc1ccccc1 ZINC000051422977 385746731 /nfs/dbraw/zinc/74/67/31/385746731.db2.gz ZSBRWALASFPDHA-HNNXBMFYSA-N 1 0 228.339 2.997 50 30 BFEARO CC(C)[N@H+](CC#CC(C)(C)O)Cc1ccccc1 ZINC000055502029 386174339 /nfs/dbraw/zinc/17/43/39/386174339.db2.gz HATURAWECLAASR-UHFFFAOYSA-N 1 0 245.366 2.671 50 30 BFEARO C=C1[NH+]2CCC(CC2)[C@]1(O)c1ccc(C)c(C)c1 ZINC000000355482 386607049 /nfs/dbraw/zinc/60/70/49/386607049.db2.gz JCOFODPHNTXYLA-INIZCTEOSA-N 1 0 243.350 2.730 50 30 BFEARO CCCCCCCCCC[C@H]([NH3+])CO ZINC000100684740 387283709 /nfs/dbraw/zinc/28/37/09/387283709.db2.gz VFAALMIZIKQCCB-LBPRGKRZSA-N 1 0 201.354 2.837 50 30 BFEARO N#C[C@@H]1CC[C@H]([NH2+][C@H]2C[C@@H]2Cc2ccccc2)C1 ZINC000442877898 387854719 /nfs/dbraw/zinc/85/47/19/387854719.db2.gz XRVILPBEZFLBAV-UGUYLWEFSA-N 1 0 240.350 2.899 50 30 BFEARO C=C(C)CN1CCC([NH2+]CCC(C)C)CC1 ZINC000190746286 387868960 /nfs/dbraw/zinc/86/89/60/387868960.db2.gz XSXJYGWFUNBBEY-UHFFFAOYSA-N 1 0 224.392 2.663 50 30 BFEARO C=C(C)C[C@H](C)OC(=O)C[N+]1(C)CCCCC1 ZINC000001813582 387950477 /nfs/dbraw/zinc/95/04/77/387950477.db2.gz GFUNUPBLVGVNED-ZDUSSCGKSA-N 1 0 240.367 2.515 50 30 BFEARO C=CC[NH2+][C@@H](C)c1ccc(C)c(C)c1O ZINC000225475692 388594361 /nfs/dbraw/zinc/59/43/61/388594361.db2.gz LTWCWSZPUAQXPF-NSHDSACASA-N 1 0 205.301 2.846 50 30 BFEARO CC1(C)SC[C@@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000282649383 388597264 /nfs/dbraw/zinc/59/72/64/388597264.db2.gz HQRJLCTXMFYCMV-LBPRGKRZSA-N 1 0 232.352 2.542 50 30 BFEARO Cc1cnc(C(C)(C)[NH2+]CCCC#N)s1 ZINC000096014052 388804424 /nfs/dbraw/zinc/80/44/24/388804424.db2.gz MCZPGKSJQSVRBU-UHFFFAOYSA-N 1 0 223.345 2.580 50 30 BFEARO C[C@@H](CC[NH+]=C(N(C)C)N(C)C)c1ccccc1 ZINC000225547687 388835455 /nfs/dbraw/zinc/83/54/55/388835455.db2.gz MOXOKHHWKGWBMI-ZDUSSCGKSA-N 1 0 247.386 2.659 50 30 BFEARO C=CCC[NH2+][C@@H](C)c1nc2ccccc2n1C ZINC000136133310 166266930 /nfs/dbraw/zinc/26/69/30/166266930.db2.gz CEITUJIOIWYZCR-NSHDSACASA-N 1 0 229.327 2.800 50 30 BFEARO C=CCC[C@H](CC)[NH2+][C@@H]1CCCC[C@@H]1O ZINC000095967965 166301581 /nfs/dbraw/zinc/30/15/81/166301581.db2.gz WIERRMCYSNNWID-XQQFMLRXSA-N 1 0 211.349 2.624 50 30 BFEARO C=CC[NH2+]CCCOc1ccc(CC)cc1 ZINC000006709536 166399629 /nfs/dbraw/zinc/39/96/29/166399629.db2.gz XQSIFLVCBYTASB-UHFFFAOYSA-N 1 0 219.328 2.794 50 30 BFEARO COCC#CC[N@@H+]1CC[C@H](C)C[C@@H]1c1ccco1 ZINC000107593167 411137448 /nfs/dbraw/zinc/13/74/48/411137448.db2.gz CMVJSFPNAKVAMC-UONOGXRCSA-N 1 0 247.338 2.702 50 30 BFEARO C[NH+](C)/C=C/C=C1/CCc2ccccc2C1=O ZINC000002566636 172351396 /nfs/dbraw/zinc/35/13/96/172351396.db2.gz PFXDCKOSCNEUJF-RKLIXYOZSA-N 1 0 227.307 2.817 50 30 BFEARO C[C@@H]1C[N@H+](Cc2ccccc2)[C@@H](C)C/C1=N\O ZINC000009330860 177060945 /nfs/dbraw/zinc/06/09/45/177060945.db2.gz VJXBICUWSHNVFV-HAPAKHMDSA-N 1 0 232.327 2.747 50 30 BFEARO O=C1C=C([NH2+]Nc2ccc(F)cc2)CCC1 ZINC000242538980 526965161 /nfs/dbraw/zinc/96/51/61/526965161.db2.gz JKGMYVMJGKGJDF-UHFFFAOYSA-N 1 0 220.247 2.737 50 30 BFEARO CCN(/C=[NH+]/C1=NN(c2ccccc2)CC1)CC ZINC000103365847 633160743 /nfs/dbraw/zinc/16/07/43/633160743.db2.gz BCRYVRHMKDWFCA-NTCAYCPXSA-N 1 0 244.342 2.580 50 30 BFEARO C#C[C@](C)(CC)[NH2+]Cc1cn(C(C)C)nc1C ZINC000585116928 972146788 /nfs/dbraw/zinc/14/67/88/972146788.db2.gz MMXUIZBUQYTBLI-CQSZACIVSA-N 1 0 233.359 2.664 50 30 BFEARO C#CCN1CCC([NH2+][C@@H](C)C2=CCCCC2)CC1 ZINC000820365049 968470735 /nfs/dbraw/zinc/47/07/35/968470735.db2.gz BCGMPOJMITWDDU-AWEZNQCLSA-N 1 0 246.398 2.563 50 30 BFEARO Cc1ccc(NC(NO)=[NH+]C2CCCCC2)cc1 ZINC000003098204 136208039 /nfs/dbraw/zinc/20/80/39/136208039.db2.gz ZSTDXFOGCYECMF-UHFFFAOYSA-N 1 0 247.342 2.884 50 30 BFEARO Cc1ccc(C)c(NC(=O)c2cc[n+](C)cc2)c1 ZINC000000347348 178463234 /nfs/dbraw/zinc/46/32/34/178463234.db2.gz WHPVJYFVOWHZTH-UHFFFAOYSA-O 1 0 241.314 2.764 50 30 BFEARO C[C@@H]1C[N@H+](CCc2ccccc2)[C@H](C)C/C1=N/O ZINC000004712812 343273285 /nfs/dbraw/zinc/27/32/85/343273285.db2.gz RSOJDXFITJOAFZ-FJOSAAFMSA-N 1 0 246.354 2.790 50 30 BFEARO C=CCc1ccccc1OCC[NH+]1CCCC1 ZINC000004845220 136331530 /nfs/dbraw/zinc/33/15/30/136331530.db2.gz RDBUWCJPKOUIHP-UHFFFAOYSA-N 1 0 231.339 2.890 50 30 BFEARO Cc1ccc2[nH]c(CC[NH+](C)C)c(CC#N)c2c1 ZINC000000028969 343925254 /nfs/dbraw/zinc/92/52/54/343925254.db2.gz AZBZDVGXVXNMCB-UHFFFAOYSA-N 1 0 241.338 2.647 50 30 BFEARO C=CC[NH2+][C@@H](C)c1cc(Cl)ccc1O ZINC000130679656 344223960 /nfs/dbraw/zinc/22/39/60/344223960.db2.gz DHROEIWZWDUNIX-QMMMGPOBSA-N 1 0 211.692 2.882 50 30 BFEARO C=CCN(C)Cc1nc(-c2ccccc2)c[nH]1 ZINC000133506764 344319641 /nfs/dbraw/zinc/31/96/41/344319641.db2.gz AXKSGJSPMNQQDU-UHFFFAOYSA-N 1 0 227.311 2.695 50 30 BFEARO COc1cc(C[N+](=O)c2ccccc2)ccc1O ZINC000000159379 345315738 /nfs/dbraw/zinc/31/57/38/345315738.db2.gz ZFHHLFOGISCWQO-GDNBJRDFSA-N 1 0 243.262 2.662 50 30 BFEARO C#CC[C@@H](C)[NH2+]Cc1csc(C(C)(C)C)n1 ZINC000078932768 187396033 /nfs/dbraw/zinc/39/60/33/187396033.db2.gz NPIHUFJLBAWDLT-SNVBAGLBSA-N 1 0 236.384 2.942 50 30 BFEARO O=[N+](Cc1ccncc1)CC1CCCCC1 ZINC000012961608 191125779 /nfs/dbraw/zinc/12/57/79/191125779.db2.gz HPHWZIOBBCIDRY-PTNGSMBKSA-N 1 0 218.300 2.591 50 30 BFEARO C=C(C)C[N@H+](CC)C[C@H](O)c1ccccc1 ZINC000044866725 352467437 /nfs/dbraw/zinc/46/74/37/352467437.db2.gz DJWCXNOSKAOFRV-AWEZNQCLSA-N 1 0 219.328 2.618 50 30 BFEARO N#Cc1ccc(C[NH2+][C@H]2CC[C@@H](F)C2)cc1 ZINC000309537140 187821469 /nfs/dbraw/zinc/82/14/69/187821469.db2.gz XIUDIPQEBXUWLF-OLZOCXBDSA-N 1 0 218.275 2.538 50 30 BFEARO C=CC[C@H]1Cc2c(N)cccc2[C@H](CC=C)[NH2+]1 ZINC000019973748 188058858 /nfs/dbraw/zinc/05/88/58/188058858.db2.gz BTXLHLDPUHBVCS-NHYWBVRUSA-N 1 0 228.339 2.976 50 30 BFEARO N#CCC[N@H+](CC1CC1)[C@H]1C=CCCC1 ZINC000078993134 188136985 /nfs/dbraw/zinc/13/69/85/188136985.db2.gz YEDSSGUUMACNFF-ZDUSSCGKSA-N 1 0 204.317 2.721 50 30 BFEARO C=C(C)C[N@@H+](C)Cc1ccc(C#N)cc1 ZINC000046528154 188219026 /nfs/dbraw/zinc/21/90/26/188219026.db2.gz WUDIUXHCFVYZPI-UHFFFAOYSA-N 1 0 200.285 2.566 50 30 BFEARO N#CC[N+]1(Cc2ccccc2)CCCCC1 ZINC000000301483 181047464 /nfs/dbraw/zinc/04/74/64/181047464.db2.gz QTMWRNJBMJWTSC-UHFFFAOYSA-N 1 0 215.320 2.711 50 30 BFEARO N#Cc1ccc(F)c(C[NH+]2CCCCC2)c1 ZINC000019481762 181112886 /nfs/dbraw/zinc/11/28/86/181112886.db2.gz DXOCWDUCYBSOGJ-UHFFFAOYSA-N 1 0 218.275 2.683 50 30 BFEARO C=CC[NH2+]CCCCOc1cccc(OC)c1 ZINC000004568373 166399304 /nfs/dbraw/zinc/39/93/04/166399304.db2.gz YGXWGRBEMLDSDK-UHFFFAOYSA-N 1 0 235.327 2.630 50 30 BFEARO N=C(Nc1ccccc1)C(=[NH2+])Nc1ccccc1 ZINC000004100063 181199502 /nfs/dbraw/zinc/19/95/02/181199502.db2.gz NMLPNHKAECKVKO-UHFFFAOYSA-N 1 0 238.294 2.765 50 30 BFEARO C=CCc1cc(C[NH2+]C)cc(OC)c1OCC ZINC000013731195 355856930 /nfs/dbraw/zinc/85/69/30/355856930.db2.gz DOBLICOARSRXRC-UHFFFAOYSA-N 1 0 235.327 2.542 50 30 BFEARO C=C(C)C[N@@H+](CC)Cc1ccc(O)cc1 ZINC000000277713 355893282 /nfs/dbraw/zinc/89/32/82/355893282.db2.gz HOIUKICGAIJKTQ-UHFFFAOYSA-N 1 0 205.301 2.790 50 30 BFEARO CCOc1ccc(C(=N[N+]#N)NO)cc1 ZINC000685939450 538886151 /nfs/dbraw/zinc/88/61/51/538886151.db2.gz VNMNGEPKSUVDPR-XFXZXTDPSA-N 1 0 206.205 2.531 50 30 BFEARO ON=C1CC[C@H]2C[N@@H+](C3CCCCC3)C[C@H]2C1 ZINC000252619890 364155622 /nfs/dbraw/zinc/15/56/22/364155622.db2.gz LTSLFNBPLYFMAG-NWDGAFQWSA-N 1 0 236.359 2.881 50 30 BFEARO O=[N+](Cc1ccccc1O)c1ccccc1 ZINC000000159358 383835423 /nfs/dbraw/zinc/83/54/23/383835423.db2.gz ORXOGPXBVINWDG-UVTDQMKNSA-N 1 0 213.236 2.653 50 30 BFEARO O=[N+]([O-])c1cccc(C[N+](=O)c2ccccc2)c1 ZINC000072233912 384202508 /nfs/dbraw/zinc/20/25/08/384202508.db2.gz MVRJCWHZAFUMPZ-UVTDQMKNSA-N 1 0 242.234 2.856 50 30 BFEARO O/N=C1/CC[C@H]2C[N@@H+](C3CCCCC3)C[C@@H]2C1 ZINC000013154727 384348349 /nfs/dbraw/zinc/34/83/49/384348349.db2.gz LTSLFNBPLYFMAG-DCMULQSBSA-N 1 0 236.359 2.881 50 30 BFEARO O=C1C=C([NH2+]Nc2ccccc2)CCC1 ZINC000100243327 384625840 /nfs/dbraw/zinc/62/58/40/384625840.db2.gz ASBKHKGFGCNQJB-SDNWHVSQSA-N 1 0 202.257 2.598 50 30 BFEARO CN(C)c1ccc(/C=[NH+]/Cc2cccnc2)cc1 ZINC000005737673 384775024 /nfs/dbraw/zinc/77/50/24/384775024.db2.gz ZAGOCYYMRCNFHF-LICLKQGHSA-N 1 0 239.322 2.767 50 30 BFEARO C=CC[NH2+][C@@H]1CCCc2nc(CC)sc21 ZINC000130738448 385061128 /nfs/dbraw/zinc/06/11/28/385061128.db2.gz HYQOLRQZEHUBAJ-SECBINFHSA-N 1 0 222.357 2.859 50 30 BFEARO CS/C(=[NH+]\C1CC1)N1CCC(C)CC1 ZINC000032627812 385175309 /nfs/dbraw/zinc/17/53/09/385175309.db2.gz ZMPQXGPBCKJIRV-QXMHVHEDSA-N 1 0 212.362 2.600 50 30 BFEARO C=CCC1(NCc2ccco2)CC[NH+](CC)CC1 ZINC000005091211 385285822 /nfs/dbraw/zinc/28/58/22/385285822.db2.gz ZULZYLDSUVAWLR-UHFFFAOYSA-N 1 0 248.370 2.800 50 30 BFEARO C=C(C)C[NH2+]Cc1c[nH]nc1-c1ccc(F)cc1 ZINC000055393322 386171692 /nfs/dbraw/zinc/17/16/92/386171692.db2.gz QKGFGCBCQUYAGE-UHFFFAOYSA-N 1 0 245.301 2.882 50 30 BFEARO C=C(Br)C[NH2+]Cc1ccccc1 ZINC000057466683 386368185 /nfs/dbraw/zinc/36/81/85/386368185.db2.gz VTZNTXQISCQQLW-UHFFFAOYSA-N 1 0 226.117 2.685 50 30 BFEARO CCCCCCCCCC[C@@H]([NH3+])CO ZINC000100684743 387283568 /nfs/dbraw/zinc/28/35/68/387283568.db2.gz VFAALMIZIKQCCB-GFCCVEGCSA-N 1 0 201.354 2.837 50 30 BFEARO CC[N+](CC)(CC)CC(=O)c1ccccc1 ZINC000001956088 387760815 /nfs/dbraw/zinc/76/08/15/387760815.db2.gz PWCLUJXAJPBLOK-UHFFFAOYSA-N 1 0 220.336 2.746 50 30 BFEARO N#C[C@@H]1CC[C@H]([NH2+][C@@H]2C[C@@H]2Cc2ccccc2)C1 ZINC000442877896 387855274 /nfs/dbraw/zinc/85/52/74/387855274.db2.gz XRVILPBEZFLBAV-FXUDXRNXSA-N 1 0 240.350 2.899 50 30 BFEARO C#CC[N@H+]1CCC[C@@]2(CCO[C@](C)(CC)C2)C1 ZINC000058189447 388377736 /nfs/dbraw/zinc/37/77/36/388377736.db2.gz YZKWUMWYGAQFHQ-CABCVRRESA-N 1 0 235.371 2.681 50 30 biogenic BFEARO C#CC[N@H+]1CCC[C@]2(CCO[C@@](C)(CC)C2)C1 ZINC000058189446 388377743 /nfs/dbraw/zinc/37/77/43/388377743.db2.gz YZKWUMWYGAQFHQ-LSDHHAIUSA-N 1 0 235.371 2.681 50 30 biogenic BFEARO C=C(Cl)CN1CCC[C@H]1C[NH+]1CCCCC1 ZINC000069607979 388422295 /nfs/dbraw/zinc/42/22/95/388422295.db2.gz JRCOGXVVRMAVPL-ZDUSSCGKSA-N 1 0 242.794 2.689 50 30 BFEARO Cc1ccc(C[NH+]2CCC(C#N)CC2)s1 ZINC000123690312 388733701 /nfs/dbraw/zinc/73/37/01/388733701.db2.gz GQPQNCOUYCSASU-UHFFFAOYSA-N 1 0 220.341 2.792 50 30 BFEARO C[C@@H]([NH2+]CCCC#N)c1cccc(F)c1F ZINC000095986047 388799857 /nfs/dbraw/zinc/79/98/57/388799857.db2.gz FKDYBWAYWPDLQO-SECBINFHSA-N 1 0 224.254 2.919 50 30 BFEARO C#CCCCC#CC[NH+](C(C)C)C(C)C ZINC000002286776 166118814 /nfs/dbraw/zinc/11/88/14/166118814.db2.gz MZLLJVHINVPQPF-UHFFFAOYSA-N 1 0 205.345 2.912 50 30 BFEARO C#CCOc1ccc(C[NH2+]C(C)C)cc1OCC ZINC000002863691 166198545 /nfs/dbraw/zinc/19/85/45/166198545.db2.gz XGVLZIJKJIAENK-UHFFFAOYSA-N 1 0 247.338 2.595 50 30 BFEARO C=CCC[C@H](CC)[NH2+][C@H]1CCCC[C@@H]1O ZINC000095967967 166301798 /nfs/dbraw/zinc/30/17/98/166301798.db2.gz WIERRMCYSNNWID-AVGNSLFASA-N 1 0 211.349 2.624 50 30 BFEARO C=CCN1CCC([NH2+]C[C@H]2CC=CCC2)CC1 ZINC000095433983 166352148 /nfs/dbraw/zinc/35/21/48/166352148.db2.gz RHJVZOBQRRZTMP-AWEZNQCLSA-N 1 0 234.387 2.583 50 30 BFEARO C=CCN1c2cc(C)c(C)cc2N2CCC[NH+]=C12 ZINC000005330645 166352667 /nfs/dbraw/zinc/35/26/67/166352667.db2.gz KDLSSPKVCJLUAF-UHFFFAOYSA-N 1 0 241.338 2.876 50 30 BFEARO C=CCN1CCC([NH2+]C[C@@H]2CC=CCC2)CC1 ZINC000095433984 166353119 /nfs/dbraw/zinc/35/31/19/166353119.db2.gz RHJVZOBQRRZTMP-CQSZACIVSA-N 1 0 234.387 2.583 50 30 BFEARO CC(C)[C@@H](C)[NH2+]Cc1ccc(C#N)cc1 ZINC000020317204 167381984 /nfs/dbraw/zinc/38/19/84/167381984.db2.gz VHZUEIRVAWBFNT-LLVKDONJSA-N 1 0 202.301 2.692 50 30 BFEARO CCC(C)(C)[NH2+]Cc1cccc(C#N)c1 ZINC000019879778 168299452 /nfs/dbraw/zinc/29/94/52/168299452.db2.gz URXLXFUQAVATLS-UHFFFAOYSA-N 1 0 202.301 2.836 50 30 BFEARO C[NH+]=C(NC1CCCCC1)NC1CCCCC1 ZINC000026487606 173208437 /nfs/dbraw/zinc/20/84/37/173208437.db2.gz LMYCTHOCZIDLPC-UHFFFAOYSA-N 1 0 237.391 2.817 50 30 BFEARO C[NH2+]CC#CCOc1cccc(C(C)(C)C)c1 ZINC000012381764 173323630 /nfs/dbraw/zinc/32/36/30/173323630.db2.gz CTZXYSWDBJBJQM-UHFFFAOYSA-N 1 0 231.339 2.586 50 30 BFEARO C[C@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000019486801 177101688 /nfs/dbraw/zinc/10/16/88/177101688.db2.gz ADCDOTBFTGQZRP-LBPRGKRZSA-N 1 0 214.312 2.790 50 30 BFEARO C[C@@H]1C/C(=N\O)[C@@H](C)C[N@@H+]1Cc1ccccc1 ZINC000009330862 177266144 /nfs/dbraw/zinc/26/61/44/177266144.db2.gz VJXBICUWSHNVFV-PPIUEQTRSA-N 1 0 232.327 2.747 50 30 BFEARO C=C(C)CNC(=[NH2+])Nc1cccc(CC)c1 ZINC000162454095 518587745 /nfs/dbraw/zinc/58/77/45/518587745.db2.gz LZFZMGQLAMWJAC-UHFFFAOYSA-N 1 0 217.316 2.552 50 30 BFEARO C=CC(=O)N[C@H](C)[C@@H]1CCC[N@@H+](C2CCC2)C1 ZINC000328600533 518655768 /nfs/dbraw/zinc/65/57/68/518655768.db2.gz YJSYEBGLPVAYIZ-VXGBXAGGSA-N 1 0 236.359 2.782 50 30 BFEARO C=C1CCN(CC[C@@H]2CCCC[N@H+]2C)CC1 ZINC000253418848 518663061 /nfs/dbraw/zinc/66/30/61/518663061.db2.gz BBYZCFSLSJAGAR-AWEZNQCLSA-N 1 0 222.376 2.513 50 30 BFEARO CC(C)Oc1ccc(NC(=[NH2+])N[C@H]2C[C@H]2C)cc1 ZINC000104174186 519780367 /nfs/dbraw/zinc/78/03/67/519780367.db2.gz DIFJRWZTBPUZIN-MFKMUULPSA-N 1 0 247.342 2.609 50 30 BFEARO CC[N+](C)(CC)CC(=O)Nc1c(C)cccc1C ZINC000001881708 523634143 /nfs/dbraw/zinc/63/41/43/523634143.db2.gz HFRFLLYLVAKRMZ-UHFFFAOYSA-O 1 0 249.378 2.728 50 30 in-vitro BFEARO CC[C@H](C)NC(=[NH2+])NCC(C)(C)c1ccccc1 ZINC000058184920 523821199 /nfs/dbraw/zinc/82/11/99/523821199.db2.gz ZVMLFLSQBZIHQV-LBPRGKRZSA-N 1 0 247.386 2.667 50 30 BFEARO Cc1ncsc1C[NH2+][C@@H](C)CC(C)(C)C#N ZINC000863983439 589333126 /nfs/dbraw/zinc/33/31/26/589333126.db2.gz IBAIVMFHCZEQRP-VIFPVBQESA-N 1 0 237.372 2.870 50 30 BFEARO C#CC1CCC([NH2+]Cc2scnc2C)CC1 ZINC000888098329 635376883 /nfs/dbraw/zinc/37/68/83/635376883.db2.gz HZIRGGYSIKPCIQ-UHFFFAOYSA-N 1 0 234.368 2.733 50 30 BFEARO C#C[C@@]1(O)CCCC[C@H]1[NH2+][C@@H](C)c1ccccc1 ZINC000725712305 711675006 /nfs/dbraw/zinc/67/50/06/711675006.db2.gz ZGSKISFUXLYAST-NUEKZKHPSA-N 1 0 243.350 2.644 50 30 BFEARO C#CC1(O)CC[NH+]([C@H](C)c2cccc(C)c2)CC1 ZINC000585133533 972169680 /nfs/dbraw/zinc/16/96/80/972169680.db2.gz LBKFSYPHPZPPKO-CQSZACIVSA-N 1 0 243.350 2.516 50 30 BFEARO C=CC[NH2+][C@H](C)c1cc(Cl)ccc1O ZINC000130679876 344223573 /nfs/dbraw/zinc/22/35/73/344223573.db2.gz DHROEIWZWDUNIX-MRVPVSSYSA-N 1 0 211.692 2.882 50 30 BFEARO Cc1ccc([N+](=O)[O-])cc1/[NH+]=C1\CCCN1C ZINC000101690679 178931965 /nfs/dbraw/zinc/93/19/65/178931965.db2.gz NTOGYQDUAAOZQB-OUKQBFOZSA-N 1 0 233.271 2.659 50 30 BFEARO C=CCC[C@@H](CC)[NH2+][C@H](C)c1cnn(C)c1 ZINC000096478364 166296272 /nfs/dbraw/zinc/29/62/72/166296272.db2.gz XEQVQSOISNRFKL-DGCLKSJQSA-N 1 0 221.348 2.816 50 30 BFEARO C=C(C)[C@@H]1CC[C@@H](C)O[C@@H]1C[NH+]1CCCC1 ZINC000012660487 191125693 /nfs/dbraw/zinc/12/56/93/191125693.db2.gz OESHVYGQGUCFKO-HZSPNIEDSA-N 1 0 223.360 2.842 50 30 biogenic BFEARO Cn1c2ccccc2c(C#N)c1C[NH+]1CCCC1 ZINC000004907161 180618307 /nfs/dbraw/zinc/61/83/07/180618307.db2.gz LHQRSHHENHJUIL-UHFFFAOYSA-N 1 0 239.322 2.646 50 30 BFEARO C=C(C)C[N@H+](CC)C[C@@H](O)c1ccccc1 ZINC000044866729 352467168 /nfs/dbraw/zinc/46/71/68/352467168.db2.gz DJWCXNOSKAOFRV-CQSZACIVSA-N 1 0 219.328 2.618 50 30 BFEARO C[n+]1ccccc1C(=O)/C=C/C=C(Cl)Cl ZINC000012341426 188105339 /nfs/dbraw/zinc/10/53/39/188105339.db2.gz HIDLYAXARGCZHP-GQCTYLIASA-N 1 0 243.113 2.569 50 30 BFEARO CC[NH+](CC)CC#Cc1ccc(C)cc1 ZINC000001243124 188225586 /nfs/dbraw/zinc/22/55/86/188225586.db2.gz YGPYSYCWUZYHDN-UHFFFAOYSA-N 1 0 201.313 2.688 50 30 BFEARO C=C(Cl)CN1CC[N@@H+](C)CC12CCCCC2 ZINC000098018754 538114880 /nfs/dbraw/zinc/11/48/80/538114880.db2.gz GDYMIEHSUVGEKX-UHFFFAOYSA-N 1 0 242.794 2.689 50 30 BFEARO N#CC[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000039214361 181046147 /nfs/dbraw/zinc/04/61/47/181046147.db2.gz QLRIWGFJEARQCE-CQSZACIVSA-N 1 0 214.312 2.812 50 30 BFEARO N#Cc1ccc(C[NH2+]Cc2ccc(F)cc2)cc1 ZINC000000812223 181109486 /nfs/dbraw/zinc/10/94/86/181109486.db2.gz DLXXWXOFLPDGAD-UHFFFAOYSA-N 1 0 240.281 2.987 50 30 BFEARO C=CCCN1[C@H](C)C[N@@H+](CCC=C)C[C@@H]1C ZINC000191145267 355328453 /nfs/dbraw/zinc/32/84/53/355328453.db2.gz XFWWLZBXHOTEMK-OKILXGFUSA-N 1 0 222.376 2.533 50 30 BFEARO CC(C)[NH+](CC#CC1(O)CCCCC1)C(C)C ZINC000034546799 356702511 /nfs/dbraw/zinc/70/25/11/356702511.db2.gz SKWBIGRGTHTUPX-UHFFFAOYSA-N 1 0 237.387 2.804 50 30 BFEARO N#[N+]N=C(NO)c1cccc(Br)c1 ZINC000685939438 538886539 /nfs/dbraw/zinc/88/65/39/538886539.db2.gz GROSECCHBMFBCD-YRNVUSSQSA-N 1 0 241.048 2.895 50 30 BFEARO CCOc1cccc(C(=N[N+]#N)NO)c1 ZINC000685939447 538886546 /nfs/dbraw/zinc/88/65/46/538886546.db2.gz SIOKYBTXDRASOQ-XFXZXTDPSA-N 1 0 206.205 2.531 50 30 BFEARO C=CC[C@@H]1Cc2c(N)cccc2[C@H](CC=C)[NH2+]1 ZINC000019973749 371213001 /nfs/dbraw/zinc/21/30/01/371213001.db2.gz BTXLHLDPUHBVCS-ABAIWWIYSA-N 1 0 228.339 2.976 50 30 BFEARO COCCC[NH+]=C1CCCc2ccccc2N1 ZINC000096027459 371382270 /nfs/dbraw/zinc/38/22/70/371382270.db2.gz GVCZTQYZZPTOMD-UHFFFAOYSA-N 1 0 232.327 2.870 50 30 BFEARO O=[N+](Cc1ccncc1)c1ccc(Cl)cc1 ZINC000011535890 384390409 /nfs/dbraw/zinc/39/04/09/384390409.db2.gz DEEWDAZIRIWVPX-DHDCSXOGSA-N 1 0 232.670 2.996 50 30 BFEARO CC(C)/C=C1\CCCC\C1=[NH+]/n1cnnc1 ZINC000018037371 384495864 /nfs/dbraw/zinc/49/58/64/384495864.db2.gz OUOBOPWKEASDDT-XLMIDGIWSA-N 1 0 218.304 2.639 50 30 BFEARO O=[N+]([O-])c1ccc(C[N+](=O)c2ccccc2)cc1 ZINC000057381205 384943365 /nfs/dbraw/zinc/94/33/65/384943365.db2.gz UVECRWKWUJOHSR-UVTDQMKNSA-N 1 0 242.234 2.856 50 30 BFEARO Cc1cc([NH+]=CN(C)C)n(-c2ccc(C)cc2)n1 ZINC000263631960 386618575 /nfs/dbraw/zinc/61/85/75/386618575.db2.gz YYPQHXONOCUADR-UHFFFAOYSA-N 1 0 242.326 2.711 50 30 BFEARO C=CC[NH2+]Cc1ccccc1C(F)(F)F ZINC000002178150 386661121 /nfs/dbraw/zinc/66/11/21/386661121.db2.gz ZOCXYMJIADIHPB-UHFFFAOYSA-N 1 0 215.218 2.981 50 30 BFEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCN(C)CC2)CC1 ZINC000022586671 386903595 /nfs/dbraw/zinc/90/35/95/386903595.db2.gz XSAHZPXCUZAEIA-OAHLLOKOSA-N 1 0 234.387 2.536 50 30 BFEARO C[C@@H](C#N)C[NH2+]CC[C@@H](C)c1ccccc1 ZINC000054181872 387383739 /nfs/dbraw/zinc/38/37/39/387383739.db2.gz TWQGHZWRPWTFBH-QWHCGFSZSA-N 1 0 216.328 2.929 50 30 BFEARO N#C[C@@H]1CC[C@H]([NH2+][C@@H]2C[C@H]2Cc2ccccc2)C1 ZINC000442877897 387855979 /nfs/dbraw/zinc/85/59/79/387855979.db2.gz XRVILPBEZFLBAV-LVQVYYBASA-N 1 0 240.350 2.899 50 30 BFEARO C=CCC[C@@H](CC)[NH2+]CC1(O)CCCC1 ZINC000095967952 166294406 /nfs/dbraw/zinc/29/44/06/166294406.db2.gz GIBSCAZIZRGKLE-GFCCVEGCSA-N 1 0 211.349 2.626 50 30 BFEARO C=CCC[C@H](CC)[NH2+][C@H](C)c1cnn(C)c1 ZINC000096478362 166301193 /nfs/dbraw/zinc/30/11/93/166301193.db2.gz XEQVQSOISNRFKL-YPMHNXCESA-N 1 0 221.348 2.816 50 30 BFEARO C=CC[NH+](CC=C)CCOc1cccc(OC)c1 ZINC000020272224 166335939 /nfs/dbraw/zinc/33/59/39/166335939.db2.gz VSHXUTXNKMZYOC-UHFFFAOYSA-N 1 0 247.338 2.748 50 30 BFEARO C=CC[NH+](CC=C)Cc1ccccc1O ZINC000004603236 166337232 /nfs/dbraw/zinc/33/72/32/166337232.db2.gz GGCJPFXOYISGOD-UHFFFAOYSA-N 1 0 203.285 2.566 50 30 BFEARO C=CC[NH2+]CCOc1ccc2ccccc2c1 ZINC000005830716 166398922 /nfs/dbraw/zinc/39/89/22/166398922.db2.gz JJIKMUWGMHBBPY-UHFFFAOYSA-N 1 0 227.307 2.994 50 30 BFEARO C=CCOCC[NH2+]C1CCCCCCC1 ZINC000096003204 166419320 /nfs/dbraw/zinc/41/93/20/166419320.db2.gz PHXUYEMXIGSTJL-UHFFFAOYSA-N 1 0 211.349 2.892 50 30 BFEARO CC(C)[NH2+]CC#CCOc1ccc(Cl)cc1 ZINC000002862648 167095061 /nfs/dbraw/zinc/09/50/61/167095061.db2.gz AXBOCXIOPBYFTA-UHFFFAOYSA-N 1 0 237.730 2.720 50 30 BFEARO CC1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC000019482890 168184637 /nfs/dbraw/zinc/18/46/37/168184637.db2.gz INKXBWHRCMUFKJ-UHFFFAOYSA-N 1 0 214.312 2.790 50 30 BFEARO CN(C)/C(Cc1ccccc1)=[NH+]/c1ccncc1 ZINC000057375073 172349890 /nfs/dbraw/zinc/34/98/90/172349890.db2.gz XYFXLQNFOZJANY-BMRADRMJSA-N 1 0 239.322 2.916 50 30 BFEARO COC(C)(C)C[C@@H](C)[NH2+]Cc1ccc(C#N)cc1 ZINC000037748364 173945492 /nfs/dbraw/zinc/94/54/92/173945492.db2.gz NGQNPAOXRJCLQT-GFCCVEGCSA-N 1 0 246.354 2.851 50 30 BFEARO C[C@@H]1CCCC[N@@H+]1Cc1ccccc1C#N ZINC000000812170 176072981 /nfs/dbraw/zinc/07/29/81/176072981.db2.gz LGJZQPRCELUOGP-GFCCVEGCSA-N 1 0 214.312 2.933 50 30 BFEARO C=CCC[C@H](CC)[NH2+][C@H](C)[C@H]1CCCO1 ZINC000241383262 518720355 /nfs/dbraw/zinc/72/03/55/518720355.db2.gz MTSQDODKZFGCOJ-FRRDWIJNSA-N 1 0 211.349 2.888 50 30 BFEARO CC(C)Oc1ccc(NC(=[NH2+])N[C@H]2C[C@@H]2C)cc1 ZINC000104174193 519780393 /nfs/dbraw/zinc/78/03/93/519780393.db2.gz DIFJRWZTBPUZIN-GWCFXTLKSA-N 1 0 247.342 2.609 50 30 BFEARO CCN1C=CC=C/C1=C/C=C1C=CC(=O)C=C1 ZINC000334157229 583837279 /nfs/dbraw/zinc/83/72/79/583837279.db2.gz XJEYJUGDHHMEKL-ZROIWOOFSA-N 1 0 225.291 2.897 50 30 BFEARO Cc1ncsc1C[NH2+][C@H](C)CC(C)(C)C#N ZINC000863983438 589333340 /nfs/dbraw/zinc/33/33/40/589333340.db2.gz IBAIVMFHCZEQRP-SECBINFHSA-N 1 0 237.372 2.870 50 30 BFEARO CSC(NC(C)(C)C)=[NH+]CC1CC1 ZINC000004376430 641338938 /nfs/dbraw/zinc/33/89/38/641338938.db2.gz QDGBEWKKLYCPAA-UHFFFAOYSA-N 1 0 200.351 2.504 50 30 BFEARO C=CC[NH2+][C@H](C)c1ccc(C)c(C)c1O ZINC000225475729 192027448 /nfs/dbraw/zinc/02/74/48/192027448.db2.gz LTWCWSZPUAQXPF-LLVKDONJSA-N 1 0 205.301 2.846 50 30 BFEARO CCc1ccc(C)[n+](CC(=O)c2ccccc2)c1 ZINC000023375005 343063720 /nfs/dbraw/zinc/06/37/20/343063720.db2.gz CZNYEGGSWOYBES-UHFFFAOYSA-N 1 0 240.326 2.728 50 30 BFEARO C=CC[NH2+]C/C(C)=C/c1ccc(OC)cc1 ZINC000309906056 347198433 /nfs/dbraw/zinc/19/84/33/347198433.db2.gz KFVZNCRDBPSWGE-ZRDIBKRKSA-N 1 0 217.312 2.874 50 30 BFEARO Clc1ccc(OCC#CC[NH+]2CCCC2)cc1 ZINC000002862869 350209371 /nfs/dbraw/zinc/20/93/71/350209371.db2.gz VRBGIZXUPCLQHF-UHFFFAOYSA-N 1 0 249.741 2.818 50 30 BFEARO C=CCc1cc(Cl)ccc1OCC[NH2+]C ZINC000002845282 188180664 /nfs/dbraw/zinc/18/06/64/188180664.db2.gz DYAKRWMATVZAFX-UHFFFAOYSA-N 1 0 225.719 2.667 50 30 BFEARO C=C(C)CN1[C@H](C)C[N@@H+](CC(=C)C)C[C@@H]1C ZINC000191139189 188222895 /nfs/dbraw/zinc/22/28/95/188222895.db2.gz YYQARNHGAHEMRM-OKILXGFUSA-N 1 0 222.376 2.533 50 30 BFEARO N#C[C@@H]1CC[C@H]([NH2+][C@@H]2CCCC23CCOCC3)C1 ZINC000253397184 181061069 /nfs/dbraw/zinc/06/10/69/181061069.db2.gz QFKNKGLRIGRHQI-HZSPNIEDSA-N 1 0 248.370 2.618 50 30 BFEARO N#Cc1c(C[NH+]2CCCCC2)cn2ccccc12 ZINC000003300909 181072525 /nfs/dbraw/zinc/07/25/25/181072525.db2.gz ONYDNIDNWPFJAA-UHFFFAOYSA-N 1 0 239.322 2.797 50 30 BFEARO C=CCOc1ccccc1OCCC[NH+](C)C ZINC000004842598 166424941 /nfs/dbraw/zinc/42/49/41/166424941.db2.gz NGIWKOVIXAJMNA-UHFFFAOYSA-N 1 0 235.327 2.582 50 30 BFEARO CCCCC[NH2+]Cc1ccc(C#N)cc1 ZINC000019901391 356321188 /nfs/dbraw/zinc/32/11/88/356321188.db2.gz JMUZNQIZWMZPRA-UHFFFAOYSA-N 1 0 202.301 2.838 50 30 BFEARO N#C[C@@H]1CC[C@H]([NH2+][C@H]2C[C@H]2Cc2ccccc2)C1 ZINC000442877899 192999613 /nfs/dbraw/zinc/99/96/13/192999613.db2.gz XRVILPBEZFLBAV-WCVJEAGWSA-N 1 0 240.350 2.899 50 30 BFEARO CC[N+](CC)(CC)Cc1ccc(C#N)o1 ZINC000000312951 369380427 /nfs/dbraw/zinc/38/04/27/369380427.db2.gz KPHSFUDRFZASDB-UHFFFAOYSA-N 1 0 207.297 2.528 50 30 BFEARO CCNC(NCc1cc2ccccc2o1)=[NH+]CC ZINC000066244212 370088745 /nfs/dbraw/zinc/08/87/45/370088745.db2.gz DWDSKLRWPJIQTE-UHFFFAOYSA-N 1 0 245.326 2.508 50 30 BFEARO Cc1[nH]c2ccccc2c1/[NH+]=C/N(C)C ZINC000004113390 372145471 /nfs/dbraw/zinc/14/54/71/372145471.db2.gz BLOKGKJSWHNMLO-MDWZMJQESA-N 1 0 201.273 2.698 50 30 BFEARO C=CCOc1ccc(C[NH2+]C2CC2)cc1 ZINC000006703403 384165833 /nfs/dbraw/zinc/16/58/33/384165833.db2.gz MNHANZMPBQZNEQ-UHFFFAOYSA-N 1 0 203.285 2.503 50 30 BFEARO CC[NH+](CC)CCNN=C1CCCCCC1 ZINC000071773100 384178401 /nfs/dbraw/zinc/17/84/01/384178401.db2.gz GRDRUNABOHZZDY-UHFFFAOYSA-N 1 0 225.380 2.628 50 30 BFEARO CC(C)[C@@H](O)CC[NH2+][C@@H](C)c1cccc(C#N)c1 ZINC000097034574 384293486 /nfs/dbraw/zinc/29/34/86/384293486.db2.gz NHVZRNFEWNZTGH-WFASDCNBSA-N 1 0 246.354 2.616 50 30 BFEARO O/N=C1\CCC[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000095809626 384398206 /nfs/dbraw/zinc/39/82/06/384398206.db2.gz YGUBLIFXKQYDAG-CZYXKEEPSA-N 1 0 244.338 2.749 50 30 BFEARO CC1(C)CC(=O)C=C([NH2+]Nc2ccccc2)C1 ZINC000100938039 384658222 /nfs/dbraw/zinc/65/82/22/384658222.db2.gz KEYHJIKQNQSVMT-UHFFFAOYSA-N 1 0 230.311 2.876 50 30 BFEARO C=CC[NH2+][C@H]1CCCc2nc(CC)sc21 ZINC000130738648 385060542 /nfs/dbraw/zinc/06/05/42/385060542.db2.gz HYQOLRQZEHUBAJ-VIFPVBQESA-N 1 0 222.357 2.859 50 30 BFEARO N#CCC[N@@H+]1CCC[C@@H]1CCc1ccccc1 ZINC000051422978 385746263 /nfs/dbraw/zinc/74/62/63/385746263.db2.gz ZSBRWALASFPDHA-OAHLLOKOSA-N 1 0 228.339 2.997 50 30 BFEARO C=C(C)C[C@@H](C)OC(=O)C[N+]1(C)CCCCC1 ZINC000001813583 385886017 /nfs/dbraw/zinc/88/60/17/385886017.db2.gz GFUNUPBLVGVNED-CYBMUJFWSA-N 1 0 240.367 2.515 50 30 BFEARO N#CCC[N@@H+]1CCC[C@H]1Cc1ccccc1 ZINC000055472096 386532939 /nfs/dbraw/zinc/53/29/39/386532939.db2.gz AJRLRYLKXVYRSY-AWEZNQCLSA-N 1 0 214.312 2.607 50 30 BFEARO C=CC[NH2+]Cc1cc(Cl)c(OC)c(OC)c1 ZINC000008469857 386946073 /nfs/dbraw/zinc/94/60/73/386946073.db2.gz XGVGQRAUMIIVBQ-UHFFFAOYSA-N 1 0 241.718 2.633 50 30 BFEARO Cc1cc(C)c[n+](CC(=O)c2ccc(F)cc2)c1 ZINC000001880384 177888003 /nfs/dbraw/zinc/88/80/03/177888003.db2.gz OBJKZJQMXXMUFZ-UHFFFAOYSA-N 1 0 244.289 2.613 50 30 BFEARO CCCN=Cc1cc2ccccc2[nH]c1=O ZINC000009463765 388436343 /nfs/dbraw/zinc/43/63/43/388436343.db2.gz HSTVOUIDNAUGLX-NTEUORMPSA-N 1 0 214.268 2.769 50 30 BFEARO CC(C)C(O)(C#CC[NH+]1CCCCC1)C(C)C ZINC000000063686 166742869 /nfs/dbraw/zinc/74/28/69/166742869.db2.gz LYPMYQFAMLMBLK-UHFFFAOYSA-N 1 0 237.387 2.519 50 30 BFEARO C=CCCN1CC[NH+](CCC(C)(C)C)CC1 ZINC000337194270 135003748 /nfs/dbraw/zinc/00/37/48/135003748.db2.gz AFHDBWSNFWTGOT-UHFFFAOYSA-N 1 0 224.392 2.616 50 30 BFEARO Cc1ccc[n+](/C=C/C(=O)c2ccccc2)c1 ZINC000004276981 397922965 /nfs/dbraw/zinc/92/29/65/397922965.db2.gz WQACIYVNRIYALB-PKNBQFBNSA-N 1 0 224.283 2.636 50 30 BFEARO C=CCC[C@H](CC)[NH2+]Cc1cccnc1 ZINC000096476303 166301244 /nfs/dbraw/zinc/30/12/44/166301244.db2.gz XVLZNRXYIYDSJW-ZDUSSCGKSA-N 1 0 204.317 2.916 50 30 BFEARO C=CCC[C@H](C)[NH2+][C@@H]1CCOC(C)(C)C1 ZINC000097375366 166301290 /nfs/dbraw/zinc/30/12/90/166301290.db2.gz JPOXPGYEXYAHTR-NWDGAFQWSA-N 1 0 211.349 2.888 50 30 BFEARO C=CC[NH+](CC=C)Cc1ccc(OC)cc1 ZINC000004679155 166333975 /nfs/dbraw/zinc/33/39/75/166333975.db2.gz INIPIJRSVMLLPR-UHFFFAOYSA-N 1 0 217.312 2.869 50 30 BFEARO C=CC[NH+](CC=C)CCC(=O)c1cccs1 ZINC000019595613 166334507 /nfs/dbraw/zinc/33/45/07/166334507.db2.gz ZWPKCCGIKOTCBK-UHFFFAOYSA-N 1 0 235.352 2.995 50 30 BFEARO C=CC[NH2+]CCCCOc1ccccc1 ZINC000004568368 166399504 /nfs/dbraw/zinc/39/95/04/166399504.db2.gz WPQZMQVQSKKLIF-UHFFFAOYSA-N 1 0 205.301 2.621 50 30 BFEARO COCC#CC[N@@H+]1CC[C@@H](C)C[C@@H]1c1ccco1 ZINC000107593172 411137559 /nfs/dbraw/zinc/13/75/59/411137559.db2.gz CMVJSFPNAKVAMC-ZIAGYGMSSA-N 1 0 247.338 2.702 50 30 BFEARO CSC(NCc1cccnc1)=[NH+]C(C)(C)C ZINC000096027871 411355672 /nfs/dbraw/zinc/35/56/72/411355672.db2.gz GFHUJFWUNPPSBU-UHFFFAOYSA-N 1 0 237.372 2.689 50 30 BFEARO C[C@@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000019486799 176102442 /nfs/dbraw/zinc/10/24/42/176102442.db2.gz ADCDOTBFTGQZRP-GFCCVEGCSA-N 1 0 214.312 2.790 50 30 BFEARO C[C@@H]1C[N@H+](Cc2ccccc2)[C@H](C)C/C1=N/O ZINC000012416440 176306384 /nfs/dbraw/zinc/30/63/84/176306384.db2.gz VJXBICUWSHNVFV-LFPJIICWSA-N 1 0 232.327 2.747 50 30 BFEARO C[C@H]1CCCC[N@@H+]1Cc1ccccc1C#N ZINC000000812169 177076923 /nfs/dbraw/zinc/07/69/23/177076923.db2.gz LGJZQPRCELUOGP-LBPRGKRZSA-N 1 0 214.312 2.933 50 30 BFEARO C=C(C)C[N@H+](C)CCc1ccccc1[N+](=O)[O-] ZINC000241965513 518589682 /nfs/dbraw/zinc/58/96/82/518589682.db2.gz UTKLYRNHBLIXMF-UHFFFAOYSA-N 1 0 234.299 2.645 50 30 BFEARO C=CCCCCC[N@H+]1CC[S@@](=O)CC[C@H]1C ZINC000328587678 518700630 /nfs/dbraw/zinc/70/06/30/518700630.db2.gz FBSSBVXFSQVUCN-CJNGLKHVSA-N 1 0 243.416 2.576 50 30 BFEARO Cc1ccc2n(C)c(-c3ccc(C#N)cc3)c[n+]2c1 ZINC000012341495 526239615 /nfs/dbraw/zinc/23/96/15/526239615.db2.gz LLFJMYPEIHXMAM-UHFFFAOYSA-N 1 0 248.309 2.611 50 30 BFEARO c1cc2c(cc1NC1=[NH+]CCCCC1)OCCO2 ZINC000004618992 526438746 /nfs/dbraw/zinc/43/87/46/526438746.db2.gz HYMDRDBSIRQXGB-UHFFFAOYSA-N 1 0 246.310 2.651 50 30 BFEARO O=C1C=C([NH2+]Nc2ccccc2)CCC1 ZINC000242400256 526964635 /nfs/dbraw/zinc/96/46/35/526964635.db2.gz ASBKHKGFGCNQJB-UHFFFAOYSA-N 1 0 202.257 2.598 50 30 BFEARO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCC[C@@H]2CO)CC1 ZINC000004021093 633930137 /nfs/dbraw/zinc/93/01/37/633930137.db2.gz FGWKUVQCXOEULL-HUUCEWRRSA-N 1 0 235.371 2.746 50 30 BFEARO Cc1ccc(C(=O)/C=C/C=C/C=C/[NH+](C)C)o1 ZINC000055501616 640474771 /nfs/dbraw/zinc/47/47/71/640474771.db2.gz AMADBTKMDWTQFY-XQKRVCAYSA-N 1 0 231.295 2.958 50 30 BFEARO CC[NH+](CC)CC#CC[C@@H](C)OC(C)(C)C ZINC000002495977 642399039 /nfs/dbraw/zinc/39/90/39/642399039.db2.gz UAYMTKPMDNHKJH-CYBMUJFWSA-N 1 0 225.376 2.925 50 30 BFEARO C=C(C)[C@H]1CC=C(C[N@@H+]2CCC[C@@H]2CO)CC1 ZINC000004985595 711738427 /nfs/dbraw/zinc/73/84/27/711738427.db2.gz FGWKUVQCXOEULL-LSDHHAIUSA-N 1 0 235.371 2.746 50 30 BFEARO