smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]3(C1)[C@H]2CCC[N@H+]3C ZINC000085531081 560073282 /nfs/dbraw/zinc/07/32/82/560073282.db2.gz HXJHQEWSHQXRPH-NEULZYRMSA-N 1 1 274.408 2.681 1 0 biogenic,in-vitro CFAFMO OC12C[C@H]3CC(C[C@H](C3)C1)[N@H+]2CCc1cccc(F)c1 ZINC000072104674 176315840 /nfs/dbraw/zinc/31/58/40/176315840.db2.gz PQOYWDUBENTMOM-CBHXASLJSA-N 1 1 275.367 2.951 1 0 CFAFMO COc1ccc(C[N@H+]2C3C[C@H]4C[C@@H](C3)CC2(O)C4)cc1 ZINC000072106247 176316455 /nfs/dbraw/zinc/31/64/55/176316455.db2.gz BHABHLSQJMRXJM-KWOWKCNFSA-N 1 1 273.376 2.778 1 0 CFAFMO Oc1ccc(C[C@H]2CNCC[N@H+]2CC2CCCCC2)cc1 ZINC000061711177 526344842 /nfs/dbraw/zinc/34/48/42/526344842.db2.gz ODTZNNLUNFYDMG-KRWDZBQOSA-N 1 1 288.435 2.789 3 0 CFAFMO Oc1ccc(C[C@H]2C[NH2+]CCN2CC2CCCCC2)cc1 ZINC000061711177 526344848 /nfs/dbraw/zinc/34/48/48/526344848.db2.gz ODTZNNLUNFYDMG-KRWDZBQOSA-N 1 1 288.435 2.789 3 0 CFAFMO CCC[N@H+]1CCO[C@@H]2c3cc4c(cc[nH]c4=O)cc3CC[C@H]21 ZINC000040940456 581094344 /nfs/dbraw/zinc/09/43/44/581094344.db2.gz BHWFWVGETJBMKF-IAGOWNOFSA-N 1 1 298.386 2.626 1 0 CFAFMO Cc1ccc(Cc2cccc3[nH+]c(N)nc(N)c23)cc1 ZINC000005892366 170150673 /nfs/dbraw/zinc/15/06/73/170150673.db2.gz BKJXSCIKFWUWJN-UHFFFAOYSA-N 1 1 264.332 2.693 1 0 CFAFMO COc1cc2c(cc1OC)[C@H](c1ccco1)[NH2+]CC2 ZINC000011593330 170424648 /nfs/dbraw/zinc/42/46/48/170424648.db2.gz CFVPUAGUXJMGOL-OAHLLOKOSA-N 1 1 259.305 2.532 1 0 CFAFMO Cn1cc(-c2cccc3c2CC[C@@H]3c2[nH]cc[nH+]2)cn1 ZINC000029048232 171584679 /nfs/dbraw/zinc/58/46/79/171584679.db2.gz RGODJQWSYIQDDR-HNNXBMFYSA-N 1 1 264.332 2.888 1 0 CFAFMO COc1ccc([C@H]2NC(=O)c3c(C)cc(C)[nH+]c3N2)cc1 ZINC000040454998 174267204 /nfs/dbraw/zinc/26/72/04/174267204.db2.gz OUJAFULLCYQRDY-CQSZACIVSA-N 1 1 283.331 2.561 1 0 CFAFMO Cc1ccc(C(=O)N[C@@H]2CCC[C@H]3C[N@@H+](C)CC[C@@H]32)cc1 ZINC000040655854 174365472 /nfs/dbraw/zinc/36/54/72/174365472.db2.gz XSTDZAMTGIEXQR-YESZJQIVSA-N 1 1 286.419 2.845 1 0 CFAFMO Cc1c[nH+]cn1CCCN1Cc2ccccc2NC1=S ZINC000045245630 175336388 /nfs/dbraw/zinc/33/63/88/175336388.db2.gz JETHNVUVDPOGTJ-UHFFFAOYSA-N 1 1 286.404 2.794 1 0 CFAFMO C[N@H+]1CC[C@]23c4cccc(O)c4O[C@H]2CCC[C@H]3C1 ZINC000045285717 175353640 /nfs/dbraw/zinc/35/36/40/175353640.db2.gz MMWJAJXGSUFPKC-PJODQICGSA-N 1 1 259.349 2.527 1 0 CFAFMO O[C@H]1c2[nH]c3ccccc3c2CC[N@@H+]2CCCC[C@@H]12 ZINC000006004830 170167095 /nfs/dbraw/zinc/16/70/95/170167095.db2.gz LOTZCVIDSNBKKE-GOEBONIOSA-N 1 1 256.349 2.612 1 0 CFAFMO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(F)cc1)[N@H+]2C ZINC000006482443 170204672 /nfs/dbraw/zinc/20/46/72/170204672.db2.gz QUSLQENMLDRCTO-KBXIAJHMSA-N 1 1 277.339 2.565 1 0 CFAFMO Nc1nc(N)c(OCc2c(Cl)cccc2Cl)c[nH+]1 ZINC000013532413 170559166 /nfs/dbraw/zinc/55/91/66/170559166.db2.gz CUPZKSSPYUFLOD-UHFFFAOYSA-N 1 1 285.134 2.527 1 0 CFAFMO COC[C@@H]1CC[N@@H+](CCCc2nc3cc(F)ccc3[nH]2)C1 ZINC000020211445 171074700 /nfs/dbraw/zinc/07/47/00/171074700.db2.gz REXYOQLSTJQYGA-GFCCVEGCSA-N 1 1 291.370 2.603 1 0 CFAFMO COC[C@@H]1CC[N@H+](CCCc2nc3ccc(F)cc3[nH]2)C1 ZINC000020211445 171074703 /nfs/dbraw/zinc/07/47/03/171074703.db2.gz REXYOQLSTJQYGA-GFCCVEGCSA-N 1 1 291.370 2.603 1 0 CFAFMO COC[C@@H]1CC[N@@H+](CCCc2nc3ccc(F)cc3[nH]2)C1 ZINC000020211445 171074706 /nfs/dbraw/zinc/07/47/06/171074706.db2.gz REXYOQLSTJQYGA-GFCCVEGCSA-N 1 1 291.370 2.603 1 0 CFAFMO CSC[C@H]1C[C@H]2c3cccc4[nH]nc(c43)C[C@@H]2[N@@H+](C)C1 ZINC000040499147 174296295 /nfs/dbraw/zinc/29/62/95/174296295.db2.gz GRJIHXZSQOIHFF-WBIUFABUSA-N 1 1 287.432 2.886 1 0 CFAFMO CSC[C@H]1C[C@H]2c3cccc4n[nH]c(c43)C[C@@H]2[N@H+](C)C1 ZINC000040499147 174296297 /nfs/dbraw/zinc/29/62/97/174296297.db2.gz GRJIHXZSQOIHFF-WBIUFABUSA-N 1 1 287.432 2.886 1 0 CFAFMO CSC[C@H]1C[C@H]2c3cccc4n[nH]c(c43)C[C@@H]2[N@@H+](C)C1 ZINC000040499147 174296299 /nfs/dbraw/zinc/29/62/99/174296299.db2.gz GRJIHXZSQOIHFF-WBIUFABUSA-N 1 1 287.432 2.886 1 0 CFAFMO Cc1c2ccccc2n2c1[C@@H]1[C@H](CC2)[N@@H+](C)CCN1C ZINC000040712407 174380974 /nfs/dbraw/zinc/38/09/74/174380974.db2.gz YKAJDELWEFYBED-RDJZCZTQSA-N 1 1 269.392 2.640 1 0 CFAFMO Cc1c2ccccc2n2c1[C@@H]1[C@H](CC2)[N@H+](C)CCN1C ZINC000040712407 174380976 /nfs/dbraw/zinc/38/09/76/174380976.db2.gz YKAJDELWEFYBED-RDJZCZTQSA-N 1 1 269.392 2.640 1 0 CFAFMO C[N@@H+](CCC(=O)c1nccs1)Cc1ccccc1 ZINC000045388492 175374255 /nfs/dbraw/zinc/37/42/55/175374255.db2.gz WTFXEQDLJXEOQS-UHFFFAOYSA-N 1 1 260.362 2.848 1 0 CFAFMO CCOc1ccccc1-c1nc(C[N@H+](C)CCOC)co1 ZINC000072182149 176335129 /nfs/dbraw/zinc/33/51/29/176335129.db2.gz JCDSNTJBVOKSRZ-UHFFFAOYSA-N 1 1 290.363 2.819 1 0 CFAFMO CCOc1ccccc1-c1nc(C[N@@H+](C)CCOC)co1 ZINC000072182149 176335130 /nfs/dbraw/zinc/33/51/30/176335130.db2.gz JCDSNTJBVOKSRZ-UHFFFAOYSA-N 1 1 290.363 2.819 1 0 CFAFMO c1c[nH]c(C[N@H+]2CCC[C@H](Nc3ccc4n[nH]cc4c3)C2)c1 ZINC000028640361 581092408 /nfs/dbraw/zinc/09/24/08/581092408.db2.gz AFRRRQARLYDLTJ-INIZCTEOSA-N 1 1 295.390 2.968 1 0 CFAFMO COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C)cc1)[N@H+]2C ZINC000006522748 170209326 /nfs/dbraw/zinc/20/93/26/170209326.db2.gz MMKZDDDDODERSJ-LVQVYYBASA-N 1 1 273.376 2.734 1 0 CFAFMO Fc1ccc(-n2cccn2)c([C@@H]2Cc3[nH+]ccn3C2)c1 ZINC000040379347 174250260 /nfs/dbraw/zinc/25/02/60/174250260.db2.gz JODPZPWJZRBJSA-LLVKDONJSA-N 1 1 268.295 2.548 1 0 CFAFMO CCCCCCN1C(=O)CS[C@@H]1C1=CCC[N@@H+](C)C1 ZINC000045299269 175354849 /nfs/dbraw/zinc/35/48/49/175354849.db2.gz GMGVHBZHWKUYNH-OAHLLOKOSA-N 1 1 282.453 2.730 1 0 CFAFMO COc1ccc(C[N@@H+](C)Cc2ccccc2CNC=O)cc1 ZINC000071341765 176130324 /nfs/dbraw/zinc/13/03/24/176130324.db2.gz RCJZQPVDQHBVLA-UHFFFAOYSA-N 1 1 298.386 2.573 1 0 CFAFMO c1cncc(O[C@@H]2CC[C@@H]3[C@H]2OCC[N@@H+]3C2CCCC2)c1 ZINC000299843933 333187947 /nfs/dbraw/zinc/18/79/47/333187947.db2.gz ZYJJHYIVOPHMGE-BRWVUGGUSA-N 1 1 288.391 2.635 1 0 CFAFMO Cc1cc2[nH]c(C(=O)N[C@H]3CCC[N@H+](C)CC3)cc2c(C)c1 ZINC000095603572 185015557 /nfs/dbraw/zinc/01/55/57/185015557.db2.gz IRTPPRVHMRJWGE-AWEZNQCLSA-N 1 1 299.418 2.999 1 0 CFAFMO CC(C)Sc1nnc([C@@H]([NH3+])Cc2ccccc2)o1 ZINC000005070352 170063893 /nfs/dbraw/zinc/06/38/93/170063893.db2.gz MWNXXKVVEQRJBR-NSHDSACASA-N 1 1 263.366 2.813 3 0 CFAFMO C[C@H]1CC[C@H]2Oc3c4c(ccc3O)C[C@@H]3[C@@H]1[C@@]42CC[N@H+]3C ZINC000026675514 171495862 /nfs/dbraw/zinc/49/58/62/171495862.db2.gz HFSORQLYAOTILI-OCKWNABVSA-N 1 1 285.387 2.697 1 0 CFAFMO Cc1cc(C)c2c([nH+]1)N[C@@H](c1cc(C)c(O)c(C)c1)NC2=O ZINC000040395329 174252772 /nfs/dbraw/zinc/25/27/72/174252772.db2.gz DLGXESOYMBODTB-OAHLLOKOSA-N 1 1 297.358 2.875 1 0 CFAFMO COc1cccc2c1C[C@@H]1CC[N@@H+](CC3CC3)[C@@H]1C2 ZINC000045253717 175336720 /nfs/dbraw/zinc/33/67/20/175336720.db2.gz ZZPRPPYBWAPLEI-GOEBONIOSA-N 1 1 257.377 2.894 1 0 CFAFMO C[N@H+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(CO)c(O)cc13 ZINC000045255684 175336959 /nfs/dbraw/zinc/33/69/59/175336959.db2.gz BPBSRBFSNMZXSP-YXJHDRRASA-N 1 1 287.403 2.573 1 0 in-vivo CFAFMO CCCCCCN1C(=O)CS[C@H]1C1=CCC[N@@H+](C)C1 ZINC000045299266 175354817 /nfs/dbraw/zinc/35/48/17/175354817.db2.gz GMGVHBZHWKUYNH-HNNXBMFYSA-N 1 1 282.453 2.730 1 0 CFAFMO C[N@H+]1CC[C@]23c4cccc(O)c4O[C@H]2CCC[C@@H]3C1 ZINC000045319993 175359352 /nfs/dbraw/zinc/35/93/52/175359352.db2.gz MMWJAJXGSUFPKC-WPGHFRTFSA-N 1 1 259.349 2.527 1 0 CFAFMO C[NH2+][C@]1(c2ccc(OC)cc2Cl)CCCCC1=O ZINC000071316975 176122059 /nfs/dbraw/zinc/12/20/59/176122059.db2.gz DBPZQEYKKFGMMD-AWEZNQCLSA-N 1 1 267.756 2.906 1 0 CFAFMO CCO[C@H]1CO[C@@]2(C1)CCC[N@H+](Cc1nc(C)cs1)C2 ZINC000299843738 333187762 /nfs/dbraw/zinc/18/77/62/333187762.db2.gz XGGKTDWCFPHHGL-UKRRQHHQSA-N 1 1 296.436 2.612 1 0 CFAFMO CCO[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1nc(C)cs1)C2 ZINC000299843738 333187763 /nfs/dbraw/zinc/18/77/63/333187763.db2.gz XGGKTDWCFPHHGL-UKRRQHHQSA-N 1 1 296.436 2.612 1 0 CFAFMO COc1cc2c(cc1OC)[C@@H](CCCCCO)[N@@H+](C)CC2 ZINC000096923152 185131192 /nfs/dbraw/zinc/13/11/92/185131192.db2.gz HCMBPTBBRPSSEL-OAHLLOKOSA-N 1 1 293.407 2.786 1 0 CFAFMO Fc1ccc([C@H]2Cc3[nH+]ccn3C2)c(-n2cccn2)c1 ZINC000040395350 174252819 /nfs/dbraw/zinc/25/28/19/174252819.db2.gz PUGMNVJZHKJJKF-NSHDSACASA-N 1 1 268.295 2.548 1 0 CFAFMO Cc1cc(C)c2c([nH+]1)N[C@@H](c1cccs1)NC2=O ZINC000040424893 174258902 /nfs/dbraw/zinc/25/89/02/174258902.db2.gz KYAFCFALRONWBB-LLVKDONJSA-N 1 1 259.334 2.614 1 0 CFAFMO C[C@H]1CC[C@H]2Oc3c4c(ccc3O)C[C@@H]3[C@H]1[C@@]42CC[N@H+]3C ZINC000040460531 174269957 /nfs/dbraw/zinc/26/99/57/174269957.db2.gz HFSORQLYAOTILI-OXRKTLIDSA-N 1 1 285.387 2.697 1 0 CFAFMO CSC[C@@H]1C[C@H]2c3cccc4[nH]nc(c43)C[C@@H]2[N@@H+](C)C1 ZINC000040499146 174296181 /nfs/dbraw/zinc/29/61/81/174296181.db2.gz GRJIHXZSQOIHFF-GMXABZIVSA-N 1 1 287.432 2.886 1 0 CFAFMO CSC[C@@H]1C[C@H]2c3cccc4n[nH]c(c43)C[C@@H]2[N@H+](C)C1 ZINC000040499146 174296182 /nfs/dbraw/zinc/29/61/82/174296182.db2.gz GRJIHXZSQOIHFF-GMXABZIVSA-N 1 1 287.432 2.886 1 0 CFAFMO CSC[C@@H]1C[C@H]2c3cccc4n[nH]c(c43)C[C@@H]2[N@@H+](C)C1 ZINC000040499146 174296184 /nfs/dbraw/zinc/29/61/84/174296184.db2.gz GRJIHXZSQOIHFF-GMXABZIVSA-N 1 1 287.432 2.886 1 0 CFAFMO C[N@@H+](CCC(=O)c1ccccn1)Cc1ccccc1 ZINC000045367198 175362971 /nfs/dbraw/zinc/36/29/71/175362971.db2.gz HYNNTZYWKSJTNS-UHFFFAOYSA-N 1 1 254.333 2.786 1 0 CFAFMO CC[N@@H+](C)[C@@H]1CCN(c2ccc(-c3ccccc3)nn2)C1 ZINC000045368328 175363171 /nfs/dbraw/zinc/36/31/71/175363171.db2.gz KAFIPYYSYKUDKA-OAHLLOKOSA-N 1 1 282.391 2.674 1 0 CFAFMO OC12C[C@H]3CC(C[C@H](C3)C1)[N@H+]2Cc1cccc(F)c1 ZINC000072105442 176316585 /nfs/dbraw/zinc/31/65/85/176316585.db2.gz HWJPNIWBTALDDO-YPXDRJKUSA-N 1 1 261.340 2.909 1 0 CFAFMO CC(=O)O[C@@H]1[C@H](C)C[N@@H+](C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]21 ZINC000015219704 571736621 /nfs/dbraw/zinc/73/66/21/571736621.db2.gz GJSSYQDXZLZOLR-QHJOQYTLSA-N 1 1 298.386 2.689 1 0 endogenous,in-man CFAFMO CCC[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@@H](C(C)C)C1 ZINC000006380285 170196454 /nfs/dbraw/zinc/19/64/54/170196454.db2.gz DDHADWPWKRLLAW-CQSZACIVSA-N 1 1 273.380 2.752 1 0 CFAFMO C/C=C(\C)C(=O)N[C@@H]1CCC[N@@H+](CCc2ccccc2)C1 ZINC000012594801 170499824 /nfs/dbraw/zinc/49/98/24/170499824.db2.gz ZTUZTCHCKNXTLI-NYXJMVDZSA-N 1 1 286.419 2.776 1 0 CFAFMO C[C@H]1C(=O)C[C@]23CC[N@@H+](C)[C@H](Cc4ccc(O)cc42)[C@H]3[C@@H]1C ZINC000040670222 174368624 /nfs/dbraw/zinc/36/86/24/174368624.db2.gz UXGGGGCNEATCRR-UFGNHEQISA-N 1 1 299.414 2.751 1 0 CFAFMO C[C@@H]1[N@H+](C)C(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1 ZINC000070672963 176000703 /nfs/dbraw/zinc/00/07/03/176000703.db2.gz XVUDIIQDUSBBTF-IINYFYTJSA-N 1 1 269.772 2.614 1 0 CFAFMO C[C@@H]1[N@@H+](C)C(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1 ZINC000070672963 176000704 /nfs/dbraw/zinc/00/07/04/176000704.db2.gz XVUDIIQDUSBBTF-IINYFYTJSA-N 1 1 269.772 2.614 1 0 CFAFMO OC12C[C@H]3CC(C[C@H](C3)C1)[N@H+]2CCc1ccc(F)cc1 ZINC000072142549 176323245 /nfs/dbraw/zinc/32/32/45/176323245.db2.gz GPUFACMHGXJOBZ-CBHXASLJSA-N 1 1 275.367 2.951 1 0 CFAFMO Cc1cccc(C(=O)N2C[C@@H]3CC[N@H+](C(C)C)C[C@H]3C2)c1 ZINC000299842215 333187699 /nfs/dbraw/zinc/18/76/99/333187699.db2.gz LVOVHOLAPXJRCF-IRXDYDNUSA-N 1 1 286.419 2.797 1 0 CFAFMO COc1ccc2c(c1)[C@H]1C[C@@H](OC)C=C3CC[N@@H+](CC2)[C@H]31 ZINC000085491062 560075307 /nfs/dbraw/zinc/07/53/07/560075307.db2.gz UYXQAPQPXZLQHR-CGTJXYLNSA-N 1 1 285.387 2.754 1 0 biogenic,in-vitro CFAFMO [NH3+]CCCNc1nc(-c2ccccc2O)nc2ccccc21 ZINC000002365496 560186792 /nfs/dbraw/zinc/18/67/92/560186792.db2.gz VIQWLKJTZBWAFF-UHFFFAOYSA-N 1 1 294.358 2.763 1 0 in-vitro CFAFMO C[N@@H+](CCOc1ccc(O)cc1)Cc1ccccc1 ZINC000096909383 185128057 /nfs/dbraw/zinc/12/80/57/185128057.db2.gz UGKCHVCKCJODAD-UHFFFAOYSA-N 1 1 257.333 2.903 1 0 CFAFMO COC(=O)[C@@]12CC[C@H]3CC[C@@H]([C@H](c4ccccc4)[NH2+]1)[C@H]32 ZINC000006040574 170170909 /nfs/dbraw/zinc/17/09/09/170170909.db2.gz WVXFLFWPJQWNKR-ZJBDGZLFSA-N 1 1 271.360 2.679 1 0 CFAFMO C[C@H]1C[N@@H+](C)C[C@@H]2Cc3c(ccc4ccccc43)O[C@@]12O ZINC000011616847 170428199 /nfs/dbraw/zinc/42/81/99/170428199.db2.gz RQYOELZDSAMKIU-YEWDVWPNSA-N 1 1 283.371 2.661 1 0 in-man CFAFMO CCCC[N@H+]1CCN2CCc3ccc(F)cc3[C@@H]2C1 ZINC000045336547 175360858 /nfs/dbraw/zinc/36/08/58/175360858.db2.gz LAMZGXFMXSMWDN-INIZCTEOSA-N 1 1 262.372 2.841 1 0 CFAFMO COc1cc2c(cc1O)CC[N@@H+]1CC=C3C=C(OC)CC[C@]321 ZINC000070454460 560048300 /nfs/dbraw/zinc/04/83/00/560048300.db2.gz PJICDYOFVGIZSM-SFHVURJKSA-N 1 1 299.370 2.718 1 0 biogenic,in-vitro CFAFMO C[N@H+]1C(C)(C)C=C(c2nc3c(cccc3C(N)=O)[nH]2)C1(C)C ZINC000036374762 581098779 /nfs/dbraw/zinc/09/87/79/581098779.db2.gz SHKQHTCGOMUFMJ-UHFFFAOYSA-N 1 1 298.390 2.548 1 0 CFAFMO C[N@@H+]1C(C)(C)C=C(c2nc3cccc(C(N)=O)c3[nH]2)C1(C)C ZINC000036374762 581098780 /nfs/dbraw/zinc/09/87/80/581098780.db2.gz SHKQHTCGOMUFMJ-UHFFFAOYSA-N 1 1 298.390 2.548 1 0 CFAFMO C[N@H+]1C(C)(C)C=C(c2nc3cccc(C(N)=O)c3[nH]2)C1(C)C ZINC000036374762 581098781 /nfs/dbraw/zinc/09/87/81/581098781.db2.gz SHKQHTCGOMUFMJ-UHFFFAOYSA-N 1 1 298.390 2.548 1 0 CFAFMO CCC[C@H]1C[N@@H+](CCC)Cc2cccc3[nH]c(=O)n1c32 ZINC000006381353 170196590 /nfs/dbraw/zinc/19/65/90/170196590.db2.gz LQZVBCHQMYTFEX-ZDUSSCGKSA-N 1 1 273.380 2.896 1 0 CFAFMO Cc1c2ccccc2n2c1[C@H]1[C@@H](CC2)[N@@H+](C)CCN1C ZINC000040712405 174381058 /nfs/dbraw/zinc/38/10/58/174381058.db2.gz YKAJDELWEFYBED-NVXWUHKLSA-N 1 1 269.392 2.640 1 0 CFAFMO Cc1c2ccccc2n2c1[C@H]1[C@@H](CC2)[N@H+](C)CCN1C ZINC000040712405 174381060 /nfs/dbraw/zinc/38/10/60/174381060.db2.gz YKAJDELWEFYBED-NVXWUHKLSA-N 1 1 269.392 2.640 1 0 CFAFMO C[NH2+][C@@]1(c2ccc(OC)cc2Cl)CCCCC1=O ZINC000071316976 176122197 /nfs/dbraw/zinc/12/21/97/176122197.db2.gz DBPZQEYKKFGMMD-CQSZACIVSA-N 1 1 267.756 2.906 1 0 CFAFMO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(C)cc1)[N@H+]2C ZINC000026497804 171488483 /nfs/dbraw/zinc/48/84/83/171488483.db2.gz MMKZDDDDODERSJ-UGUYLWEFSA-N 1 1 273.376 2.734 1 0 CFAFMO COC(=O)C[C@@H]1C[C@H](C)CC(C2=CCC[N@H+]3CCC[C@@H]23)=N1 ZINC000035050026 171952731 /nfs/dbraw/zinc/95/27/31/171952731.db2.gz FOKUWLHFPJKDKM-XEZPLFJOSA-N 1 1 290.407 2.584 1 0 CFAFMO Fc1ccc(-n2cccn2)c([C@H]2Cc3[nH+]ccn3C2)c1 ZINC000040379348 174250215 /nfs/dbraw/zinc/25/02/15/174250215.db2.gz JODPZPWJZRBJSA-NSHDSACASA-N 1 1 268.295 2.548 1 0 CFAFMO Fc1ccc([C@@H]2Cc3[nH+]ccn3C2)c(-n2cccn2)c1 ZINC000040395349 174252592 /nfs/dbraw/zinc/25/25/92/174252592.db2.gz PUGMNVJZHKJJKF-LLVKDONJSA-N 1 1 268.295 2.548 1 0 CFAFMO Cc1[nH]c(-c2nccc3[nH+]c(N)[nH]c32)cc1Br ZINC000045298349 175354522 /nfs/dbraw/zinc/35/45/22/175354522.db2.gz GIGCIGYEFAQHHD-UHFFFAOYSA-N 1 1 292.140 2.606 1 0 CFAFMO CCc1[nH]c(C)c(C=C2C(=O)Nc3ccc(C(C)=O)cc32)[nH+]1 ZINC000072107274 176317259 /nfs/dbraw/zinc/31/72/59/176317259.db2.gz FXNNXPZDNVYJBC-JYRVWZFOSA-N 1 1 295.342 2.976 1 0 CFAFMO COC[C@H]1CCC[N@H+]1Cc1coc(-c2ccc(O)cc2)n1 ZINC000072180320 176334468 /nfs/dbraw/zinc/33/44/68/176334468.db2.gz MELAEOUHPBCQMI-CQSZACIVSA-N 1 1 288.347 2.658 1 0 CFAFMO C[N@@H+]1[C@@H]2CC[C@H]1CC(OC(=O)CCc1ccccc1)C2 ZINC000002020456 560185798 /nfs/dbraw/zinc/18/57/98/560185798.db2.gz DKIGFMGFYCZXBZ-XYPWUTKMSA-N 1 1 273.376 2.788 1 0 in-vitro CFAFMO c1c[nH]c(C[N@H+]2CCC[C@@H](Nc3ccc4n[nH]cc4c3)C2)c1 ZINC000028640358 581092297 /nfs/dbraw/zinc/09/22/97/581092297.db2.gz AFRRRQARLYDLTJ-MRXNPFEDSA-N 1 1 295.390 2.968 1 0 CFAFMO Oc1ccc(CC[N@H+]2CCc3cc(O)ccc3C2)cc1 ZINC000095553767 185008517 /nfs/dbraw/zinc/00/85/17/185008517.db2.gz PBQKQGNURXANPO-UHFFFAOYSA-N 1 1 269.344 2.699 1 0 CFAFMO CCOC(=O)[C@@H]1C=C(C)[N@@H+](C)[C@@]1(C)c1cccs1 ZINC000100511319 375624239 /nfs/dbraw/zinc/62/42/39/375624239.db2.gz SDEPIACEULCAPL-SMDDNHRTSA-N 1 1 265.378 2.992 2 0 CFAFMO CCOC(=O)[C@H]1C=C(C)[N@@H+](C)[C@@]1(C)c1cccs1 ZINC000100511323 393845202 /nfs/dbraw/zinc/84/52/02/393845202.db2.gz SDEPIACEULCAPL-BXUZGUMPSA-N 1 1 265.378 2.992 2 0 CFAFMO C[C@@H](Oc1ccccc1)C(=O)OC1C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000028111464 171547893 /nfs/dbraw/zinc/54/78/93/171547893.db2.gz FTUIXKYOOBRYLF-GODZRQRCSA-N 1 1 289.375 2.622 1 0 CFAFMO CC1(C)CCC[N@@H+](CCCn2nnc3ccccc32)C1 ZINC000073278008 176465315 /nfs/dbraw/zinc/46/53/15/176465315.db2.gz BKRGTIFCBJVGAX-UHFFFAOYSA-N 1 1 272.396 2.943 1 0 CFAFMO C[C@@H]([NH2+]C1CCCCC1)c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040977241 581098195 /nfs/dbraw/zinc/09/81/95/581098195.db2.gz FDVYKESEUOSJQY-SNVBAGLBSA-N 1 1 286.379 2.645 1 0 CFAFMO Cc1cc2[nH]c(C(=O)N[C@@H]3CCC[N@H+](C)CC3)cc2c(C)c1 ZINC000095603571 185015011 /nfs/dbraw/zinc/01/50/11/185015011.db2.gz IRTPPRVHMRJWGE-CQSZACIVSA-N 1 1 299.418 2.999 1 0 CFAFMO O[C@@H]1c2[nH]c3ccccc3c2CC[N@@H+]2CCCC[C@H]12 ZINC000006004838 170167214 /nfs/dbraw/zinc/16/72/14/170167214.db2.gz LOTZCVIDSNBKKE-ZBFHGGJFSA-N 1 1 256.349 2.612 1 0 CFAFMO CCc1cccc(Nc2c[nH+]ccc2NS(C)(=O)=O)c1 ZINC000049113211 521773047 /nfs/dbraw/zinc/77/30/47/521773047.db2.gz ZLLFDDWDIHEBRO-UHFFFAOYSA-N 1 1 291.376 2.759 1 0 CFAFMO CCC[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@H](C(C)C)C1 ZINC000006380280 170196426 /nfs/dbraw/zinc/19/64/26/170196426.db2.gz DDHADWPWKRLLAW-AWEZNQCLSA-N 1 1 273.380 2.752 1 0 CFAFMO CCCNC(=O)Oc1ccc2c(c1)[C@@H]1CC[N@@H+](CC)[C@H]1C2 ZINC000013453932 170551384 /nfs/dbraw/zinc/55/13/84/170551384.db2.gz GFYHFMVUVHAJDW-HOCLYGCPSA-N 1 1 288.391 2.919 1 0 CFAFMO COC[C@H]1CC[N@@H+](CCCc2nc3cc(F)ccc3[nH]2)C1 ZINC000020211449 171074597 /nfs/dbraw/zinc/07/45/97/171074597.db2.gz REXYOQLSTJQYGA-LBPRGKRZSA-N 1 1 291.370 2.603 1 0 CFAFMO COC[C@H]1CC[N@H+](CCCc2nc3ccc(F)cc3[nH]2)C1 ZINC000020211449 171074600 /nfs/dbraw/zinc/07/46/00/171074600.db2.gz REXYOQLSTJQYGA-LBPRGKRZSA-N 1 1 291.370 2.603 1 0 CFAFMO COC[C@H]1CC[N@@H+](CCCc2nc3ccc(F)cc3[nH]2)C1 ZINC000020211449 171074602 /nfs/dbraw/zinc/07/46/02/171074602.db2.gz REXYOQLSTJQYGA-LBPRGKRZSA-N 1 1 291.370 2.603 1 0 CFAFMO CC(=O)O[C@@]1(c2ccccc2)CC[N@@H+](C)[C@@H](C)[C@@H]1C ZINC000169296162 277093678 /nfs/dbraw/zinc/09/36/78/277093678.db2.gz ZFXYARLZVYNJJD-XEZPLFJOSA-N 1 1 261.365 2.805 1 0 CFAFMO COc1ccc(C[C@H](C)[N@@H+](C)C(C)C)cc1OC ZINC000169322892 188658125 /nfs/dbraw/zinc/65/81/25/188658125.db2.gz MGYFVTPITMHKSW-LBPRGKRZSA-N 1 1 251.370 2.975 1 0 CFAFMO CCC[N@H+]1CCCC[C@@H]1c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040379638 174250397 /nfs/dbraw/zinc/25/03/97/174250397.db2.gz ZAYFJAYEEOETOQ-CYBMUJFWSA-N 1 1 286.379 2.599 1 0 CFAFMO Cc1cc(-c2nccc3[nH+]c(N)[nH]c32)[nH]c1Br ZINC000045255787 175336848 /nfs/dbraw/zinc/33/68/48/175336848.db2.gz HUOCVLFPJPYQLT-UHFFFAOYSA-N 1 1 292.140 2.606 1 0 CFAFMO CC(=O)O[C@@H]1[C@H](C)C[N@@H+](C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]21 ZINC000163794228 574419419 /nfs/dbraw/zinc/41/94/19/574419419.db2.gz GJSSYQDXZLZOLR-QSZCKVCBSA-N 1 1 298.386 2.689 1 0 endogenous,in-man CFAFMO C[C@@H](O)C[C@H]1C=CC[C@@H](C[C@@H](O)c2ccccc2)[N@H+]1C ZINC000014695417 560224583 /nfs/dbraw/zinc/22/45/83/560224583.db2.gz OLFGPECRQXQUAG-MXASKKJJSA-N 1 1 275.392 2.510 1 0 biogenic,in-vitro CFAFMO C[C@H]([NH2+]C1CCCCC1)c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040977240 581098246 /nfs/dbraw/zinc/09/82/46/581098246.db2.gz FDVYKESEUOSJQY-JTQLQIEISA-N 1 1 286.379 2.645 1 0 CFAFMO O[C@@H]1C[C@@H]2CCC[N@@H+](C2)CCc2c3ccccc3[nH]c21 ZINC000005922545 170155742 /nfs/dbraw/zinc/15/57/42/170155742.db2.gz RKGINSSVMLCQKI-BLLLJJGKSA-N 1 1 270.376 2.860 1 0 CFAFMO O=C1c2c(cc(C3CC3)cc2C(F)(F)F)[C@@H]2C[NH2+]CCN12 ZINC000036270525 172564705 /nfs/dbraw/zinc/56/47/05/172564705.db2.gz SZJSOYXYBMPMRH-LBPRGKRZSA-N 1 1 296.292 2.683 1 0 CFAFMO Cn1cc(-c2ccccc2[C@@H]2Cc3[nH+]ccn3C2)cn1 ZINC000040379757 174249887 /nfs/dbraw/zinc/24/98/87/174249887.db2.gz QUSFXAATAPEOAD-GFCCVEGCSA-N 1 1 264.332 2.624 1 0 CFAFMO Cc1ccc(C(=O)N[C@H]2CCC[C@@H]3C[N@@H+](C)CC[C@@H]32)cc1 ZINC000040655858 174365547 /nfs/dbraw/zinc/36/55/47/174365547.db2.gz XSTDZAMTGIEXQR-IKGGRYGDSA-N 1 1 286.419 2.845 1 0 CFAFMO Cc1c2ccccc2n2c1[C@@H]1[C@@H](CC2)[N@@H+](C)CCN1C ZINC000040712402 174381032 /nfs/dbraw/zinc/38/10/32/174381032.db2.gz YKAJDELWEFYBED-WBVHZDCISA-N 1 1 269.392 2.640 1 0 CFAFMO Cc1c2ccccc2n2c1[C@@H]1[C@@H](CC2)[N@H+](C)CCN1C ZINC000040712402 174381034 /nfs/dbraw/zinc/38/10/34/174381034.db2.gz YKAJDELWEFYBED-WBVHZDCISA-N 1 1 269.392 2.640 1 0 CFAFMO NC(=O)c1ccc(-c2ccc3cc[nH+]c(N)c3c2)cc1 ZINC000045195201 175326594 /nfs/dbraw/zinc/32/65/94/175326594.db2.gz LOQSAENHVNJOPV-UHFFFAOYSA-N 1 1 263.300 2.583 1 0 CFAFMO Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ccn[nH]1 ZINC000013472097 518186248 /nfs/dbraw/zinc/18/62/48/518186248.db2.gz TUTBVVYHSXMEGP-UHFFFAOYSA-N 1 1 250.325 2.970 1 0 CFAFMO C[C@@H]([C@H](O)c1ccccc1)[N@@H+](C)CCc1cccc(O)c1 ZINC000085486979 560076067 /nfs/dbraw/zinc/07/60/67/560076067.db2.gz MCGDVGVSHUJNQS-KSSFIOAISA-N 1 1 285.387 2.989 1 0 biogenic,in-vitro CFAFMO Fc1ccc([C@@H]2Cc3[nH+]ccn3C2)c(-c2cncnc2)c1 ZINC000040378955 174249620 /nfs/dbraw/zinc/24/96/20/174249620.db2.gz LOWJTSZIULCLQH-LLVKDONJSA-N 1 1 280.306 2.819 1 0 CFAFMO C[C@H](C(=O)Nc1nsc2ccccc21)[NH+]1CCCC1 ZINC000040379571 174249957 /nfs/dbraw/zinc/24/99/57/174249957.db2.gz ZOECCQDCEZWJOK-SNVBAGLBSA-N 1 1 275.377 2.719 1 0 CFAFMO C[NH+](C)CC(=O)NN1c2ccccc2Sc2ccccc21 ZINC000068196769 524044658 /nfs/dbraw/zinc/04/46/58/524044658.db2.gz GEHFMOURDWWNQT-UHFFFAOYSA-N 1 1 299.399 2.882 1 0 CFAFMO C[C@@]1(c2nc3c(cccc3C(N)=O)[nH]2)CCC[N@H+]1C1CCC1 ZINC000040972792 581092380 /nfs/dbraw/zinc/09/23/80/581092380.db2.gz IGZLGFQFXDRWON-KRWDZBQOSA-N 1 1 298.390 2.525 1 0 CFAFMO CCCC[C@@]12CC[N@@H+](C)C[C@@H]1Oc1ccc(O)cc12 ZINC000096927511 185131642 /nfs/dbraw/zinc/13/16/42/185131642.db2.gz BPAMAOVHWMTJIJ-HOTGVXAUSA-N 1 1 261.365 2.917 1 0 CFAFMO C[N@@H+]1CC[C@@H]2CN[C@H](c3ccccc3Br)C[C@@H]21 ZINC000095599985 185015768 /nfs/dbraw/zinc/01/57/68/185015768.db2.gz OYDHKFCTNSZUCX-SWHYSGLUSA-N 1 1 295.224 2.804 3 0 CFAFMO C[N@H+]1CC[C@@H]2CN[C@H](c3ccccc3Br)C[C@@H]21 ZINC000095599985 185015769 /nfs/dbraw/zinc/01/57/69/185015769.db2.gz OYDHKFCTNSZUCX-SWHYSGLUSA-N 1 1 295.224 2.804 3 0 CFAFMO COC(=O)C[C@H]1[C@H]2CC[C@@H](C[C@@H]1Cc1ccccc1)[N@H+]2C ZINC000003959785 169926658 /nfs/dbraw/zinc/92/66/58/169926658.db2.gz ANHMPRQCQIOCSZ-MWDXBVQZSA-N 1 1 287.403 2.891 1 0 CFAFMO CC(C)(C)c1ccc(-c2n[nH]c3ncnc(N)c23)cc1 ZINC000008581885 170341951 /nfs/dbraw/zinc/34/19/51/170341951.db2.gz SODYJCMOYUIBII-UHFFFAOYSA-N 1 1 267.336 2.900 1 0 CFAFMO CC(C)n1nc(-c2ccc([O-])c(F)c2)c2c1ncnc2N ZINC000008581950 170341997 /nfs/dbraw/zinc/34/19/97/170341997.db2.gz VBUMOGXFBGYXDV-UHFFFAOYSA-N 1 1 287.298 2.501 1 0 CFAFMO CC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(F)cc1)[N@@H+]2C ZINC000013736143 170584185 /nfs/dbraw/zinc/58/41/85/170584185.db2.gz VFHWZFOARRJNNR-JJXSEGSLSA-N 1 1 261.340 2.981 1 0 CFAFMO C[N@@H+]1C[C@H]2CN(c3cncc(-c4ccccc4)c3)C[C@H]2C1 ZINC000040425351 174258913 /nfs/dbraw/zinc/25/89/13/174258913.db2.gz ZJMZMRZSCVONSZ-CALCHBBNSA-N 1 1 279.387 2.746 1 0 CFAFMO CSc1nccc(-c2ccc3cc[nH+]c(N)c3c2)n1 ZINC000045167968 175319457 /nfs/dbraw/zinc/31/94/57/175319457.db2.gz IPRFDNYJQOYWQJ-UHFFFAOYSA-N 1 1 268.345 2.996 1 0 CFAFMO COc1ccc2c(c1)[C@]13C[C@@H](OC)C=C[C@@H]1CC[N@H+]3CC2 ZINC000014558624 560222381 /nfs/dbraw/zinc/22/23/81/560222381.db2.gz FWXCNFQLKQCXQP-HFTRVMKXSA-N 1 1 285.387 2.743 1 0 biogenic,in-vitro CFAFMO C[C@]1(c2nc3c(cccc3C(N)=O)[nH]2)CCC[N@H+]1C1CCC1 ZINC000040972791 581092287 /nfs/dbraw/zinc/09/22/87/581092287.db2.gz IGZLGFQFXDRWON-QGZVFWFLSA-N 1 1 298.390 2.525 1 0 CFAFMO Nc1[nH]c2c(ccnc2-c2cnc3ccccc3c2)[nH+]1 ZINC000095580529 185011123 /nfs/dbraw/zinc/01/11/23/185011123.db2.gz IEJOMJUTRBOWNE-UHFFFAOYSA-N 1 1 261.288 2.755 1 0 CFAFMO Nc1nc(-n2ccc3ccc(Br)cc32)cc[nH+]1 ZINC000095590307 185014242 /nfs/dbraw/zinc/01/42/42/185014242.db2.gz SXWPDFYGSHSGBS-UHFFFAOYSA-N 1 1 289.136 2.765 1 0 CFAFMO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1CCc1ccccc1)[N@H+]2C ZINC000095607612 185016383 /nfs/dbraw/zinc/01/63/83/185016383.db2.gz VYZGOBOLWNADBI-NCOADZHNSA-N 1 1 287.403 2.891 1 0 CFAFMO Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]3C[N@@H+](C)CC[C@H]23)cc1 ZINC000040655856 174365469 /nfs/dbraw/zinc/36/54/69/174365469.db2.gz XSTDZAMTGIEXQR-IXDOHACOSA-N 1 1 286.419 2.845 1 0 CFAFMO Nc1[nH]c2c(ccnc2-c2cc(Cl)c(Cl)[nH]2)[nH+]1 ZINC000045255215 175336664 /nfs/dbraw/zinc/33/66/64/175336664.db2.gz LFUDVVYPIHQPSG-UHFFFAOYSA-N 1 1 268.107 2.842 1 0 CFAFMO c1c2c(cc3c1C[N@@H+]1CCC4=CCC[C@@H]3[C@@H]41)OCO2 ZINC000045301034 175354801 /nfs/dbraw/zinc/35/48/01/175354801.db2.gz VAQPSRCIHJPJEJ-BLLLJJGKSA-N 1 1 255.317 2.807 1 0 CFAFMO Cc1cc(Nc2ccccc2)nc(N2CCC[N@H+](C)CC2)n1 ZINC000045351401 175361707 /nfs/dbraw/zinc/36/17/07/175361707.db2.gz MBMJYNHRXGDHMJ-UHFFFAOYSA-N 1 1 297.406 2.671 1 0 CFAFMO CCC[N@@H+](CCCCNC(C)=O)C1Cc2ccccc2C1 ZINC000071287389 176109787 /nfs/dbraw/zinc/10/97/87/176109787.db2.gz AOMZLKZZYNTVAW-UHFFFAOYSA-N 1 1 288.435 2.782 1 0 CFAFMO O=C(c1ccc(F)cc1)N1CC[C@H]2[C@@H]1CC[N@H+]2CC1CC1 ZINC000299843057 333187933 /nfs/dbraw/zinc/18/79/33/333187933.db2.gz LPTYMRCSRLAEGK-HOTGVXAUSA-N 1 1 288.366 2.525 1 0 CFAFMO Oc1ccc(C[C@@H]2CNCC[N@H+]2CC2CCCCC2)cc1 ZINC000061711170 526344583 /nfs/dbraw/zinc/34/45/83/526344583.db2.gz ODTZNNLUNFYDMG-QGZVFWFLSA-N 1 1 288.435 2.789 3 0 CFAFMO Oc1ccc(C[C@@H]2C[NH2+]CCN2CC2CCCCC2)cc1 ZINC000061711170 526344586 /nfs/dbraw/zinc/34/45/86/526344586.db2.gz ODTZNNLUNFYDMG-QGZVFWFLSA-N 1 1 288.435 2.789 3 0 CFAFMO Oc1cccc([C@@]23C=C[C@H](O)C[C@H]2C[N@@H+](CC2CC2)CC3)c1 ZINC000013650197 170573554 /nfs/dbraw/zinc/57/35/54/170573554.db2.gz JUBSDBJDLKODFS-WDSOQIARSA-N 1 1 299.414 2.683 1 0 CFAFMO Fc1ccc([C@H]2Cc3[nH+]ccn3C2)c(-c2cncnc2)c1 ZINC000040378956 174249479 /nfs/dbraw/zinc/24/94/79/174249479.db2.gz LOWJTSZIULCLQH-NSHDSACASA-N 1 1 280.306 2.819 1 0 CFAFMO C[C@H]1CC[C@@H]2Oc3c4c(ccc3O)C[C@@H]3[C@H]1[C@@]42CC[N@H+]3C ZINC000040460532 174270329 /nfs/dbraw/zinc/27/03/29/174270329.db2.gz HFSORQLYAOTILI-XQKNVLJRSA-N 1 1 285.387 2.697 1 0 CFAFMO COc1cccc(C[N@H+]2C3C[C@H]4C[C@@H](C3)CC2(O)C4)c1 ZINC000072105517 176316189 /nfs/dbraw/zinc/31/61/89/176316189.db2.gz XQORBYAYEJTRQY-KWOWKCNFSA-N 1 1 273.376 2.778 1 0 CFAFMO C[N@H+]1CC[C@@]2(Cc3ccccc3)c3cc(O)ccc3O[C@H]2C1 ZINC000096927284 185131624 /nfs/dbraw/zinc/13/16/24/185131624.db2.gz GVSBGUZFIJPVRO-RBUKOAKNSA-N 1 1 295.382 2.969 1 0 CFAFMO O[C@H]1C[C@H]2CCC[N@@H+](C2)CCc2c3ccccc3[nH]c21 ZINC000005922547 170155823 /nfs/dbraw/zinc/15/58/23/170155823.db2.gz RKGINSSVMLCQKI-WBMJQRKESA-N 1 1 270.376 2.860 1 0 CFAFMO COc1ccnc(CCc2nc3nc(C)cc(C)c3[nH]2)c1 ZINC000038458342 174142201 /nfs/dbraw/zinc/14/22/01/174142201.db2.gz WTIYHTZINRBDAQ-UHFFFAOYSA-N 1 1 282.347 2.764 1 0 CFAFMO COc1cc[nH+]c(CCc2nc3c(nc(C)cc3C)[nH]2)c1 ZINC000038458342 174142202 /nfs/dbraw/zinc/14/22/02/174142202.db2.gz WTIYHTZINRBDAQ-UHFFFAOYSA-N 1 1 282.347 2.764 1 0 CFAFMO CCC[N@H+]1CCCC[C@H]1c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040379639 174250462 /nfs/dbraw/zinc/25/04/62/174250462.db2.gz ZAYFJAYEEOETOQ-ZDUSSCGKSA-N 1 1 286.379 2.599 1 0 CFAFMO c1cnn(Cc2cccc3c2CC[C@H]3c2[nH]cc[nH+]2)c1 ZINC000040410959 174254647 /nfs/dbraw/zinc/25/46/47/174254647.db2.gz QEOBEECUGHDWEL-OAHLLOKOSA-N 1 1 264.332 2.733 1 0 CFAFMO c1c(C[NH+]2CCCCC2)nc2n1-c1ccccc1OC2 ZINC000040465178 174274429 /nfs/dbraw/zinc/27/44/29/174274429.db2.gz LPIRTAYHKCWWEU-UHFFFAOYSA-N 1 1 269.348 2.751 1 0 CFAFMO CC[C@@]12CC[N@@H+](CC3CC3)C[C@@H]1Oc1c2cccc1O ZINC000045335917 175361009 /nfs/dbraw/zinc/36/10/09/175361009.db2.gz UUUPIUUFWWDTDL-RDJZCZTQSA-N 1 1 273.376 2.917 1 0 CFAFMO OCCCc1c[nH+]cn1Cc1ccc(Br)cc1 ZINC000045355539 175362238 /nfs/dbraw/zinc/36/22/38/175362238.db2.gz HNOJMJNDVRPLSW-UHFFFAOYSA-N 1 1 295.180 2.619 1 0 in-vivo CFAFMO Cc1cc2c(N)nc(N)[nH+]c2cc1-c1ccccc1 ZINC000072112560 176317347 /nfs/dbraw/zinc/31/73/47/176317347.db2.gz RHPGXKNMHAITAC-UHFFFAOYSA-N 1 1 250.305 2.770 1 0 CFAFMO CS(=O)(=O)Nc1cc[nH+]cc1Nc1ccc(Cl)cc1 ZINC000049554697 525229014 /nfs/dbraw/zinc/22/90/14/525229014.db2.gz JIWYVCWNXNRMFT-UHFFFAOYSA-N 1 1 297.767 2.850 1 0 CFAFMO C[C@@H]1C[N@@H+](CC(C)(C)N2CCCCC2)CC[C@@]1(O)C1CC1 ZINC000091914507 180286276 /nfs/dbraw/zinc/28/62/76/180286276.db2.gz MOCIXZYMDYBDDQ-QAPCUYQASA-N 1 1 294.483 2.734 1 0 CFAFMO C[C@@H]1CN(CC(C)(C)[NH+]2CCCCC2)CC[C@@]1(O)C1CC1 ZINC000091914507 180286279 /nfs/dbraw/zinc/28/62/79/180286279.db2.gz MOCIXZYMDYBDDQ-QAPCUYQASA-N 1 1 294.483 2.734 1 0 CFAFMO O[C@H]1c2[nH]c3ccccc3c2CC[N@@H+]2CCCC[C@H]12 ZINC000006004835 170167377 /nfs/dbraw/zinc/16/73/77/170167377.db2.gz LOTZCVIDSNBKKE-GDBMZVCRSA-N 1 1 256.349 2.612 1 0 CFAFMO CCc1c(C[NH+]2CCN(CC)CC2)csc1C ZINC000020514435 171231377 /nfs/dbraw/zinc/23/13/77/171231377.db2.gz OMYRGHUKLDCCRA-UHFFFAOYSA-N 1 1 252.427 2.756 1 0 CFAFMO OC12C[C@H]3CC(C[C@H](C3)C1)[N@H+]2Cc1ccc(F)cc1 ZINC000072105055 176316057 /nfs/dbraw/zinc/31/60/57/176316057.db2.gz FKKAECOHQYDEIW-YPXDRJKUSA-N 1 1 261.340 2.909 1 0 CFAFMO Clc1ccc(CN2CC[NH+]=C2c2cccnc2)cc1 ZINC000103198218 185816272 /nfs/dbraw/zinc/81/62/72/185816272.db2.gz WLLLFBDNGSCFEU-UHFFFAOYSA-N 1 1 271.751 2.997 1 0 CFAFMO COc1cccc2c1O[C@H]1CCC[C@@H]3C[N@@H+](C)CC[C@]213 ZINC000038295119 174138814 /nfs/dbraw/zinc/13/88/14/174138814.db2.gz JVIMGZUQAPMHLS-PVUWLOKVSA-N 1 1 273.376 2.830 1 0 CFAFMO Cc1nccn1-c1cc(C)[nH+]c(N(C)Cc2ccccc2)n1 ZINC000040567045 174337999 /nfs/dbraw/zinc/33/79/99/174337999.db2.gz LSKHYXAQWGXYIY-UHFFFAOYSA-N 1 1 293.374 2.916 1 0 CFAFMO CC(=O)c1cccc(-c2cc3[nH+]c(N)nc(N)c3cc2C)c1 ZINC000072116214 176318830 /nfs/dbraw/zinc/31/88/30/176318830.db2.gz OCMSAMCSELNFPL-UHFFFAOYSA-N 1 1 292.342 2.972 1 0 in-vitro CFAFMO CCOCCn1c2ccccc2nc1[C@H]1CCC[N@@H+](C)C1 ZINC000049110815 520070780 /nfs/dbraw/zinc/07/07/80/520070780.db2.gz VWKIIEUSSJXADS-AWEZNQCLSA-N 1 1 287.407 2.882 1 0 CFAFMO C[C@H]1C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@H]2CCC[N@H+]3C ZINC000085531083 560073295 /nfs/dbraw/zinc/07/32/95/560073295.db2.gz SIQKNJDHWYZFFT-NEULZYRMSA-N 1 1 272.392 2.514 1 0 biogenic,in-vitro CFAFMO C[N@H+]1CCc2ccccc2Cc2cc(N)c(O)cc2CC1 ZINC000013684095 170577677 /nfs/dbraw/zinc/57/76/77/170577677.db2.gz MUNUWDYLOYQPCC-UHFFFAOYSA-N 1 1 282.387 2.596 1 0 CFAFMO O=C1NC[C@@H]2c3c(cccc31)CC[N@H+]2Cc1ccccc1 ZINC000045347797 175361477 /nfs/dbraw/zinc/36/14/77/175361477.db2.gz AKZIIMCENGVIGG-MRXNPFEDSA-N 1 1 278.355 2.529 1 0 CFAFMO O=C1NC[C@@H]2c3c(cccc31)CC[N@@H+]2Cc1ccccc1 ZINC000045347797 175361478 /nfs/dbraw/zinc/36/14/78/175361478.db2.gz AKZIIMCENGVIGG-MRXNPFEDSA-N 1 1 278.355 2.529 1 0 CFAFMO COc1cccc(-c2nc(Cn3cc[nH+]c3C)co2)c1 ZINC000072183721 176335218 /nfs/dbraw/zinc/33/52/18/176335218.db2.gz DDPIKQYSCOMKEZ-UHFFFAOYSA-N 1 1 269.304 2.903 1 0 CFAFMO Cc1ccc([C@@H]2SCC(=O)N2C2=CCC[N@@H+](C)C2)cc1 ZINC000095565908 185010013 /nfs/dbraw/zinc/01/00/13/185010013.db2.gz HQFUVVNDVHPTLL-INIZCTEOSA-N 1 1 288.416 2.788 1 0 CFAFMO Cc1ccc([C@@H]2SCC(=O)N2C2=CCC[N@H+](C)C2)cc1 ZINC000095565908 185010015 /nfs/dbraw/zinc/01/00/15/185010015.db2.gz HQFUVVNDVHPTLL-INIZCTEOSA-N 1 1 288.416 2.788 1 0 CFAFMO CCOC(=O)N1CC[NH+](CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1 ZINC000000218173 371560525 /nfs/dbraw/zinc/56/05/25/371560525.db2.gz AYUIJBCGHTUASL-GJZGRUSLSA-N 1 1 292.423 2.753 1 0 CFAFMO CCOC(=O)c1cncc(/C=C/c2cc(C)c[nH+]c2N)c1 ZINC000045324391 175359617 /nfs/dbraw/zinc/35/96/17/175359617.db2.gz FWLOCTIGQHEYHT-SNAWJCMRSA-N 1 1 283.331 2.714 1 0 CFAFMO CNC(=O)c1ccc2cc([C@H]3CCn4c[nH+]cc43)ccc2c1 ZINC000073386136 176469785 /nfs/dbraw/zinc/46/97/85/176469785.db2.gz KVDGTWKQXMEUBX-MRXNPFEDSA-N 1 1 291.354 2.932 1 0 CFAFMO Cc1ccc([C@H]2SCC(=O)N2C2=CCC[N@@H+](C)C2)cc1 ZINC000095565907 185010658 /nfs/dbraw/zinc/01/06/58/185010658.db2.gz HQFUVVNDVHPTLL-MRXNPFEDSA-N 1 1 288.416 2.788 1 0 CFAFMO Cc1ccc([C@H]2SCC(=O)N2C2=CCC[N@H+](C)C2)cc1 ZINC000095565907 185010660 /nfs/dbraw/zinc/01/06/60/185010660.db2.gz HQFUVVNDVHPTLL-MRXNPFEDSA-N 1 1 288.416 2.788 1 0 CFAFMO COc1cccc2c1O[C@H]1CCC[C@H]3C[N@@H+](C)CC[C@]213 ZINC000038285630 174138887 /nfs/dbraw/zinc/13/88/87/174138887.db2.gz JVIMGZUQAPMHLS-NUTKFTJISA-N 1 1 273.376 2.830 1 0 CFAFMO C[C@@H]1CC(=O)C[C@]23CC[N@@H+](C)[C@H](Cc4ccc(O)cc42)[C@@H]13 ZINC000040374166 174249158 /nfs/dbraw/zinc/24/91/58/174249158.db2.gz QTMXUFYDRJEECW-INXYXQHBSA-N 1 1 285.387 2.505 1 0 CFAFMO C[C@@H](C(=O)Nc1nsc2ccccc21)[NH+]1CCCC1 ZINC000040379570 174250442 /nfs/dbraw/zinc/25/04/42/174250442.db2.gz ZOECCQDCEZWJOK-JTQLQIEISA-N 1 1 275.377 2.719 1 0 CFAFMO O=C1CCCC[C@]1([NH2+]CCCO)c1ccccc1Cl ZINC000096910578 185128907 /nfs/dbraw/zinc/12/89/07/185128907.db2.gz AKWNMOUJQGVURB-HNNXBMFYSA-N 1 1 281.783 2.650 1 0 CFAFMO [NH3+]CCCNC1c2ccccc2CCc2ccccc21 ZINC000027079836 372335289 /nfs/dbraw/zinc/33/52/89/372335289.db2.gz CTIKVBBEIVRRIR-UHFFFAOYSA-N 1 1 266.388 2.813 1 0 CFAFMO Cc1cc(C)c2c([nH+]1)N[C@H](c1cc(C)c(O)c(C)c1)NC2=O ZINC000040395330 174252854 /nfs/dbraw/zinc/25/28/54/174252854.db2.gz DLGXESOYMBODTB-HNNXBMFYSA-N 1 1 297.358 2.875 1 0 CFAFMO c1cn2c([nH+]1)C[C@@H](c1ccccc1-c1cncnc1)C2 ZINC000040394709 174252886 /nfs/dbraw/zinc/25/28/86/174252886.db2.gz OUQNCXBFEAQBPY-GFCCVEGCSA-N 1 1 262.316 2.680 1 0 CFAFMO C/C=C(/C)C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C ZINC000040514813 174306253 /nfs/dbraw/zinc/30/62/53/174306253.db2.gz NCTNSBCKYATPMT-CSXHZRMWSA-N 1 1 271.364 2.912 1 0 CFAFMO C/C=C(/C)C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C ZINC000040514813 174306255 /nfs/dbraw/zinc/30/62/55/174306255.db2.gz NCTNSBCKYATPMT-CSXHZRMWSA-N 1 1 271.364 2.912 1 0 CFAFMO Cc1cccc(Nc2c[nH+]ccc2NS(C)(=O)=O)c1 ZINC000049113210 524700280 /nfs/dbraw/zinc/70/02/80/524700280.db2.gz HHVZVZROMKWNAA-UHFFFAOYSA-N 1 1 277.349 2.505 1 0 CFAFMO O[C@@H]1C[C@H]2CCC[N@@H+](C2)CCc2c3ccccc3[nH]c21 ZINC000005922546 170156000 /nfs/dbraw/zinc/15/60/00/170156000.db2.gz RKGINSSVMLCQKI-MLGOLLRUSA-N 1 1 270.376 2.860 1 0 CFAFMO COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(C)cc1)[N@H+]2C ZINC000006522704 170209568 /nfs/dbraw/zinc/20/95/68/170209568.db2.gz MMKZDDDDODERSJ-FXUDXRNXSA-N 1 1 273.376 2.734 1 0 CFAFMO Cc1cc(C(=O)NC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)n2ccccc12 ZINC000000003818 169504215 /nfs/dbraw/zinc/50/42/15/169504215.db2.gz SWYJVHXAAFJQBU-GOOCMWNKSA-N 1 1 297.402 2.603 1 0 CFAFMO CCCNC(=O)Oc1ccc2c(c1)[C@H]1CC[N@@H+](CC)[C@H]1C2 ZINC000013453940 170551328 /nfs/dbraw/zinc/55/13/28/170551328.db2.gz GFYHFMVUVHAJDW-ZBFHGGJFSA-N 1 1 288.391 2.919 1 0 CFAFMO COc1ccc([C@@H]2NC(=O)c3c(C)cc(C)[nH+]c3N2)cc1 ZINC000040455001 174267025 /nfs/dbraw/zinc/26/70/25/174267025.db2.gz OUJAFULLCYQRDY-AWEZNQCLSA-N 1 1 283.331 2.561 1 0 CFAFMO O=C1NC[C@H]2c3c(cccc31)CC[N@H+]2Cc1ccccc1 ZINC000045347794 175361883 /nfs/dbraw/zinc/36/18/83/175361883.db2.gz AKZIIMCENGVIGG-INIZCTEOSA-N 1 1 278.355 2.529 1 0 CFAFMO O=C1NC[C@H]2c3c(cccc31)CC[N@@H+]2Cc1ccccc1 ZINC000045347794 175361885 /nfs/dbraw/zinc/36/18/85/175361885.db2.gz AKZIIMCENGVIGG-INIZCTEOSA-N 1 1 278.355 2.529 1 0 CFAFMO COc1cc2c(cc1OC)[C@H](CCCCCO)[N@@H+](C)CC2 ZINC000096923151 185130865 /nfs/dbraw/zinc/13/08/65/185130865.db2.gz HCMBPTBBRPSSEL-HNNXBMFYSA-N 1 1 293.407 2.786 1 0 CFAFMO Nc1cc(N2CCCC2)nc(SCc2ccccc2)[nH+]1 ZINC000005934246 170157692 /nfs/dbraw/zinc/15/76/92/170157692.db2.gz BNAMAIQWQDJFPS-UHFFFAOYSA-N 1 1 286.404 2.951 1 0 CFAFMO Nc1cc(N2CCCC2)[nH+]c(SCc2ccccc2)n1 ZINC000005934246 170157694 /nfs/dbraw/zinc/15/76/94/170157694.db2.gz BNAMAIQWQDJFPS-UHFFFAOYSA-N 1 1 286.404 2.951 1 0 CFAFMO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C)cc1)[N@H+]2C ZINC000006522750 170209669 /nfs/dbraw/zinc/20/96/69/170209669.db2.gz MMKZDDDDODERSJ-WCVJEAGWSA-N 1 1 273.376 2.734 1 0 CFAFMO C[C@H]1[C@@H]2Cc3cc4[nH]nnc4cc3[C@@]1(C)CC[N@H+]2CC1CC1 ZINC000040403029 174253627 /nfs/dbraw/zinc/25/36/27/174253627.db2.gz VKWYVNKUABAQRG-NBHSMZAVSA-N 1 1 296.418 2.892 1 0 CFAFMO C[C@H]1[C@@H]2Cc3cc4nn[nH]c4cc3[C@@]1(C)CC[N@@H+]2CC1CC1 ZINC000040403029 174253628 /nfs/dbraw/zinc/25/36/28/174253628.db2.gz VKWYVNKUABAQRG-NBHSMZAVSA-N 1 1 296.418 2.892 1 0 CFAFMO C[C@H]1[C@@H]2Cc3cc4nn[nH]c4cc3[C@@]1(C)CC[N@H+]2CC1CC1 ZINC000040403029 174253629 /nfs/dbraw/zinc/25/36/29/174253629.db2.gz VKWYVNKUABAQRG-NBHSMZAVSA-N 1 1 296.418 2.892 1 0 CFAFMO C[C@H]1[C@@H]2Cc3cc4n[nH]nc4cc3[C@@]1(C)CC[N@@H+]2CC1CC1 ZINC000040403029 174253630 /nfs/dbraw/zinc/25/36/30/174253630.db2.gz VKWYVNKUABAQRG-NBHSMZAVSA-N 1 1 296.418 2.892 1 0 CFAFMO C[C@H]1[C@@H]2Cc3cc4n[nH]nc4cc3[C@@]1(C)CC[N@H+]2CC1CC1 ZINC000040403029 174253631 /nfs/dbraw/zinc/25/36/31/174253631.db2.gz VKWYVNKUABAQRG-NBHSMZAVSA-N 1 1 296.418 2.892 1 0 CFAFMO CC[N@@H+](C)[C@H]1CCN(c2ccc(-c3ccccc3)nn2)C1 ZINC000045368331 175363179 /nfs/dbraw/zinc/36/31/79/175363179.db2.gz KAFIPYYSYKUDKA-HNNXBMFYSA-N 1 1 282.391 2.674 1 0 CFAFMO CC(C)Oc1ccc2c(c1)O[C@H]([C@@H]1CCC[N@H+]1C)CO2 ZINC000073163180 176457567 /nfs/dbraw/zinc/45/75/67/176457567.db2.gz YMKSAMPNMKRBTL-BBRMVZONSA-N 1 1 277.364 2.708 1 0 CFAFMO CC[N@@H+](CCN(C)C)CC1=CC[C@H]2C[C@@H]1C2(C)C ZINC000019633931 393483690 /nfs/dbraw/zinc/48/36/90/393483690.db2.gz WKPFTOAVJMKKSS-GJZGRUSLSA-N 1 1 250.430 2.862 1 0 CFAFMO CCN(CC[NH+](C)C)CC1=CC[C@H]2C[C@@H]1C2(C)C ZINC000019633931 393483697 /nfs/dbraw/zinc/48/36/97/393483697.db2.gz WKPFTOAVJMKKSS-GJZGRUSLSA-N 1 1 250.430 2.862 1 0 CFAFMO Nc1nc(N)c2c(cccc2Oc2ccccc2)[nH+]1 ZINC000006188341 170181777 /nfs/dbraw/zinc/18/17/77/170181777.db2.gz GRCSWAWBGLWGRP-UHFFFAOYSA-N 1 1 252.277 2.587 1 0 CFAFMO CCC[C@@H]1C[N@@H+](CCC)Cc2cccc3[nH]c(=O)n1c32 ZINC000006381049 170196585 /nfs/dbraw/zinc/19/65/85/170196585.db2.gz LQZVBCHQMYTFEX-CYBMUJFWSA-N 1 1 273.380 2.896 1 0 CFAFMO CC1=C[C@@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)[C@@H]2CCC[N@@H+]3C ZINC000040457118 174267945 /nfs/dbraw/zinc/26/79/45/174267945.db2.gz JCINWKNLTDEYIA-XNJGSVPQSA-N 1 1 270.376 2.847 1 0 CFAFMO OCCCc1c[nH+]cn1Cc1ccc(Cl)cc1 ZINC000045357043 175362182 /nfs/dbraw/zinc/36/21/82/175362182.db2.gz OFJNDBDGVKNLNM-UHFFFAOYSA-N 1 1 250.729 2.510 1 0 CFAFMO