smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCc1ccc(OC(=O)c2ccc(NC(N)=[NH2+])cc2)cc1O ZINC000005512661 204212121 /nfs/dbraw/zinc/21/21/21/204212121.db2.gz XEIIETAXJGZDQU-UHFFFAOYSA-N 1 0 355.438 3.639 1 30 FHEFRO CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)C[NH3+] ZINC000043307914 205102296 /nfs/dbraw/zinc/10/22/96/205102296.db2.gz QCXAYYFDVOJFBE-IBGZPJMESA-N 1 0 367.578 3.753 1 30 FHEFRO CCCCNc1c(Cl)c2nc(N)[nH+]c(N)c2c(NCCCC)c1C#N ZINC000058541597 205276984 /nfs/dbraw/zinc/27/69/84/205276984.db2.gz KVZFGWMEOMSLDN-UHFFFAOYSA-N 1 0 361.881 3.743 1 30 FHEFRO C[C@@H]1CCC[N@@H+]1CCN1CCc2ccc(-c3ccc(C#N)cc3)cc2C1=O ZINC000059113819 205280243 /nfs/dbraw/zinc/28/02/43/205280243.db2.gz RBKYCZCNVBZBJX-QGZVFWFLSA-N 1 0 359.473 3.708 1 30 FHEFRO N#Cc1cccc(-c2nnc(N3CCC([NH+]4CCCCC4)CC3)s2)c1 ZINC000066259901 205365500 /nfs/dbraw/zinc/36/55/00/205365500.db2.gz YNHBOTILBUGDPS-UHFFFAOYSA-N 1 0 353.495 3.531 1 30 FHEFRO CC(C)CCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000013572646 519664610 /nfs/dbraw/zinc/66/46/10/519664610.db2.gz FFRJRVNKSZLOCM-WAOWUJCRSA-N 1 0 354.555 3.884 1 30 FHEFRO COc1cc2cc(C(=O)[C@H]3CCC[N+](C)(CC#N)CC3)sc2cc1OC ZINC000028462373 717115671 /nfs/dbraw/zinc/11/56/71/717115671.db2.gz OZVRHFWGWWQRTO-XLEXHMCLSA-N 1 0 373.498 3.871 1 30 FHEFRO Cc1cn2c(n1)c(C#N)c(C)c(-c1ccccc1)c2N1CC[C@H]([NH+](C)C)C1 ZINC000058576178 205277170 /nfs/dbraw/zinc/27/71/70/205277170.db2.gz HXTZIYCMOYWEEJ-SFHVURJKSA-N 1 0 359.477 3.630 1 30 FHEFRO CO[C@H]1Cc2sc(/C=N\O)cc2C2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000101517015 205962444 /nfs/dbraw/zinc/96/24/44/205962444.db2.gz FMTCCIRAFKBDLT-UOIFGXKSSA-N 1 0 372.490 3.593 1 30 FHEFRO N#Cc1ccccc1-c1nc2sc(C[NH+]3CCC(F)CC3)cc2c(N)n1 ZINC000118598265 206104256 /nfs/dbraw/zinc/10/42/56/206104256.db2.gz PSCRTJGQNSAVHU-UHFFFAOYSA-N 1 0 367.453 3.746 1 30 FHEFRO C1=C(CS/C(NC2CCCC2)=[NH+]\C2CCCC2)N2CCN=C2S1 ZINC000049841502 581091253 /nfs/dbraw/zinc/09/12/53/581091253.db2.gz MVAYOLUSHUJRDR-UHFFFAOYSA-N 1 0 350.557 3.810 1 30 FHEFRO O=C(/C=C/c1ccc(C[NH2+]CCCCc2c[nH]c3ccccc23)cc1)NO ZINC000013528145 581101813 /nfs/dbraw/zinc/10/18/13/581101813.db2.gz UEOLAUFMQAWNGF-OUKQBFOZSA-N 1 0 363.461 3.799 1 30 FHEFRO O=C(C[n+]1ccccc1)Nc1cccc(C(=O)Nc2ccc(Cl)cc2)c1 ZINC000049583047 205174316 /nfs/dbraw/zinc/17/43/16/205174316.db2.gz XDUNVLHCQAWISQ-UHFFFAOYSA-O 1 0 366.828 3.519 1 30 FHEFRO O=c1[nH]c2ccc(C#CC[NH+]3CCC(Cc4ccc(F)cc4)CC3)cc2o1 ZINC000028227075 203868925 /nfs/dbraw/zinc/86/89/25/203868925.db2.gz NEZKTKYSEMYPIK-UHFFFAOYSA-N 1 0 364.420 3.566 1 30 FHEFRO COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(C[NH+]3CCCC3)c1)O2 ZINC000040873180 205082639 /nfs/dbraw/zinc/08/26/39/205082639.db2.gz ORDULPXLICLKIQ-NHDPSOOVSA-N 1 0 365.429 3.916 1 30 FHEFRO Cc1c2c(C=Cc3cccc(CN4CC[NH+](C)CC4)c3)n[nH]c2ccc1C#N ZINC000049070463 205169103 /nfs/dbraw/zinc/16/91/03/205169103.db2.gz XTWXMJDVQOEURD-SOFGYWHQSA-N 1 0 371.488 3.661 1 30 FHEFRO N#Cc1ccc(-c2ccc3c(c2)CCN(CCC[NH+]2CCCC2)C3=O)cc1 ZINC000059113823 205280645 /nfs/dbraw/zinc/28/06/45/205280645.db2.gz XVSGKDREUJXSJI-UHFFFAOYSA-N 1 0 359.473 3.709 1 30 FHEFRO CCOc1ccc2c(NN=Cc3ccc(OC)c(OC)c3)cc(C)[nH+]c2c1 ZINC000064585904 205300529 /nfs/dbraw/zinc/30/05/29/205300529.db2.gz NJDATYCGOJKVRS-XKZIYDEJSA-N 1 0 365.433 3.827 1 30 FHEFRO CC(C)(C)[NH2+]C[C@H](O)CO/N=C1/c2ccccc2-c2ccc(Cl)cc21 ZINC000169329178 206251342 /nfs/dbraw/zinc/25/13/42/206251342.db2.gz VCFNQRIQCYPGIY-QETBKQIWSA-N 1 0 358.869 3.838 1 30 FHEFRO O=C1N(Cc2ccccc2)[C@H]2[C@H]3CCC[S@@+]3C[C@H]2N1Cc1ccccc1 ZINC000003831583 204112059 /nfs/dbraw/zinc/11/20/59/204112059.db2.gz CHQOEHPMXSHGCL-AXMKBWGCSA-N 1 0 365.522 3.656 1 30 world FHEFRO C[C@H]1CCC[N@@H+]1CCN1CCc2cc(-c3ccc(C#N)cc3)ccc2C1=O ZINC000059114030 205280513 /nfs/dbraw/zinc/28/05/13/205280513.db2.gz TXFFWCPTQAOPNJ-KRWDZBQOSA-N 1 0 359.473 3.708 1 30 FHEFRO N#Cc1cccc(-c2nc3sc(C[NH+]4CCC(F)CC4)cc3c(N)n2)c1 ZINC000118589265 206103355 /nfs/dbraw/zinc/10/33/55/206103355.db2.gz VNMVGOWYLMWQSX-UHFFFAOYSA-N 1 0 367.453 3.746 1 30 FHEFRO COc1cc2cc(C(=O)[C@@H]3CCC[N@+](C)(CC#N)CC3)sc2cc1OC ZINC000261151572 717179036 /nfs/dbraw/zinc/17/90/36/717179036.db2.gz OZVRHFWGWWQRTO-PEBXRYMYSA-N 1 0 373.498 3.871 1 30 FHEFRO CC(=O)/C(=C\c1ccccc1)Oc1ccc(OC[C@H](O)[NH2+]C(C)(C)C)cc1 ZINC000040514777 205072357 /nfs/dbraw/zinc/07/23/57/205072357.db2.gz DHEZIRROFWIZIJ-UKQGIEBLSA-N 1 0 369.461 3.781 1 30 FHEFRO CCCCCCCCCC[NH2+]C[C@H](O)c1ccc(O)c(C(=O)OC)c1 ZINC000049605562 205174456 /nfs/dbraw/zinc/17/44/56/205174456.db2.gz GZYYNKBSBDADDG-IBGZPJMESA-N 1 0 351.487 3.943 1 30 FHEFRO CC(C)CCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000004546038 519664810 /nfs/dbraw/zinc/66/48/10/519664810.db2.gz FFRJRVNKSZLOCM-OPYAIIAOSA-N 1 0 354.555 3.884 2 30 FHEFRO COc1cc2cc(C(=O)[C@@H]3CCC[N@@+](C)(CC#N)CC3)sc2cc1OC ZINC000261151570 717179047 /nfs/dbraw/zinc/17/90/47/717179047.db2.gz OZVRHFWGWWQRTO-JLCFBVMHSA-N 1 0 373.498 3.871 1 30 FHEFRO COc1cc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)cc(OC)c1OC ZINC000103275846 209250766 /nfs/dbraw/zinc/25/07/66/209250766.db2.gz YWNQTDQVRGRTMT-RUDMXATFSA-N 1 0 364.401 3.794 1 30 FHEFRO CO[C@@]12CCCCC[C@H]1c1ccccc1/C2=N/OC[C@@H](O)C[NH2+]C(C)(C)C ZINC000026943100 207924165 /nfs/dbraw/zinc/92/41/65/207924165.db2.gz KGBHNPXZAFAXGI-USFFVAHTSA-N 1 0 374.525 3.603 1 30 FHEFRO C[N+](C)(Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1)C1CCOCC1 ZINC000034804406 208112107 /nfs/dbraw/zinc/11/21/07/208112107.db2.gz WINCCWBSWUPBFJ-UHFFFAOYSA-O 1 0 364.469 3.566 1 30 FHEFRO COc1cc(/C=C2\CC[C@H](C[NH+]3CCCCC3)C2=O)cc(OC)c1OC ZINC000038260894 208201940 /nfs/dbraw/zinc/20/19/40/208201940.db2.gz VJPAOOMGHIQOAF-ABPVARSCSA-N 1 0 359.466 3.561 1 30 FHEFRO CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C(=O)C[N+]#N ZINC000095607303 581096550 /nfs/dbraw/zinc/09/65/50/581096550.db2.gz BYZYTRSYQSXYLC-WWQHTOJGSA-N 1 0 368.477 3.573 1 30 FHEFRO COc1cc2cc(C(=O)[C@H]3CCC[N@+](C)(CC#N)CC3)sc2cc1OC ZINC000261151569 717179083 /nfs/dbraw/zinc/17/90/83/717179083.db2.gz OZVRHFWGWWQRTO-FPTDNZKUSA-N 1 0 373.498 3.871 1 30 FHEFRO O=C1C(c2ccc(F)cc2)=COC12CC[NH+](CCc1ccccc1)CC2 ZINC000026272104 207913431 /nfs/dbraw/zinc/91/34/31/207913431.db2.gz BZSOPMPZSAMQIF-UHFFFAOYSA-N 1 0 351.421 3.843 1 30 FHEFRO COc1ccc(C2=COC3(CC[NH+](CCc4ccccc4)CC3)C2=O)cc1 ZINC000026272098 207913181 /nfs/dbraw/zinc/91/31/81/207913181.db2.gz BGJKTPLCXOXWJT-UHFFFAOYSA-N 1 0 363.457 3.713 1 30 FHEFRO COc1cc(Br)c(C[N+](=O)Cc2ccccc2)cc1OC ZINC000066252421 208695973 /nfs/dbraw/zinc/69/59/73/208695973.db2.gz BXTRIBGSHZUIOW-WQRHYEAKSA-N 1 0 350.212 3.596 1 30 FHEFRO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCC([NH+](C)C)CC1 ZINC000053276702 136124893 /nfs/dbraw/zinc/12/48/93/136124893.db2.gz BKJTYFGLLFUOTI-UHFFFAOYSA-N 1 0 361.493 3.760 1 30 FHEFRO CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C(=O)C[N+]#N ZINC000253654690 581096511 /nfs/dbraw/zinc/09/65/11/581096511.db2.gz BYZYTRSYQSXYLC-RMLDPDKQSA-N 1 0 368.477 3.573 1 30 FHEFRO COc1cc2cc(C(=O)[C@H]3CCC[N@@+](C)(CC#N)CC3)sc2cc1OC ZINC000261151573 717179180 /nfs/dbraw/zinc/17/91/80/717179180.db2.gz OZVRHFWGWWQRTO-RCDICMHDSA-N 1 0 373.498 3.871 1 30 FHEFRO CC[N@H+](C)Cc1cccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)c1 ZINC000040866896 208272144 /nfs/dbraw/zinc/27/21/44/208272144.db2.gz GJSOIUMBSCXVRP-VCHYOVAHSA-N 1 0 351.446 3.978 1 30 FHEFRO C[N@@H+]1CCC[C@@H](Cn2c3ccccc3c(-c3ccccc3)c(C#N)c2=O)C1 ZINC000095592878 209084105 /nfs/dbraw/zinc/08/41/05/209084105.db2.gz ZQHHWQWMINNVJW-QGZVFWFLSA-N 1 0 357.457 3.882 1 30 FHEFRO CCN(CC)c1ccc(/C=[NH+]/OCC(=O)N2CCCc3ccccc32)cc1 ZINC000005656686 520882297 /nfs/dbraw/zinc/88/22/97/520882297.db2.gz SDFYIIAJHDVIAR-XQNSMLJCSA-N 1 0 365.477 3.863 3 30 FHEFRO [NH3+]CCCCCCCCNC1=CC(=O)c2cc3ccccc3cc2C1=O ZINC000101619790 209227242 /nfs/dbraw/zinc/22/72/42/209227242.db2.gz RCWBQFWUCAKMGR-UHFFFAOYSA-N 1 0 350.462 3.992 1 30 FHEFRO CO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCCCCC2)C[NH+]2CCC1CC2 ZINC000029047338 206753592 /nfs/dbraw/zinc/75/35/92/206753592.db2.gz OIVUQKJVYIDTLN-RPWUZVMVSA-N 1 0 367.533 3.959 1 30 FHEFRO CC(C)C[NH2+]C[C@H](O)COc1ccc(/C=C/C(=O)c2ccccc2)cc1 ZINC000028891123 207978066 /nfs/dbraw/zinc/97/80/66/207978066.db2.gz WPUCDUDJPHJWSI-YPNIWSFNSA-N 1 0 353.462 3.568 1 30 FHEFRO CC(C)(C#N)CN(Cc1ccc(F)cc1C(F)(F)F)C1CC[NH2+]CC1 ZINC000036093147 208142959 /nfs/dbraw/zinc/14/29/59/208142959.db2.gz KGIFNVHVKHFIJZ-UHFFFAOYSA-N 1 0 357.395 3.948 1 30 FHEFRO CCOc1ccc2c(NN=Cc3cccc(OC)c3OC)cc(C)[nH+]c2c1 ZINC000038889719 208208788 /nfs/dbraw/zinc/20/87/88/208208788.db2.gz MINDIGHKSZKIER-LPYMAVHISA-N 1 0 365.433 3.827 1 30 FHEFRO CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)C[NH3+] ZINC000043307912 208304786 /nfs/dbraw/zinc/30/47/86/208304786.db2.gz QCXAYYFDVOJFBE-LJQANCHMSA-N 1 0 367.578 3.753 1 30 FHEFRO C[N@@H+]1CCC[C@H](Cn2c3ccccc3c(-c3ccccc3)c(C#N)c2=O)C1 ZINC000095592877 209083800 /nfs/dbraw/zinc/08/38/00/209083800.db2.gz ZQHHWQWMINNVJW-KRWDZBQOSA-N 1 0 357.457 3.882 1 30 FHEFRO CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C(=O)C[N+]#N ZINC000013604315 581096561 /nfs/dbraw/zinc/09/65/61/581096561.db2.gz BYZYTRSYQSXYLC-VWEWRVINSA-N 1 0 368.477 3.573 1 30 FHEFRO O/N=C1\CCc2cc(-c3cn(C4CC[NH2+]CC4)nc3-c3ccncc3)ccc21 ZINC000039110119 208209093 /nfs/dbraw/zinc/20/90/93/208209093.db2.gz KWEFZSZCLBHIEQ-YYADALCUSA-N 1 0 373.460 3.661 1 30 in-vivo FHEFRO O[C@H](C[NH2+]CCF)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000045393254 208333091 /nfs/dbraw/zinc/33/30/91/208333091.db2.gz XTYWUWAFQAZOHU-LLVKDONJSA-N 1 0 370.268 3.865 1 30 FHEFRO C=C(C)CC[NH+]1CCC2(CC1)O[C@@H](OC)Cc1c2cnn1-c1ccccc1 ZINC000072114384 210065879 /nfs/dbraw/zinc/06/58/79/210065879.db2.gz PPFAJYRSAHPROH-OAQYLSRUSA-N 1 0 367.493 3.675 1 30 FHEFRO CC1(C)[C@H]2CC3=C(CCC[C@H]4CC[NH+]=C(N)N4)C(=O)C4=CCC[C@H](CC2)[C@@]431 ZINC000085549611 291076032 /nfs/dbraw/zinc/07/60/32/291076032.db2.gz XBPMQMRRGAUBNS-DKQKVEKRSA-N 1 0 367.537 3.731 1 30 biogenic,in-vitro FHEFRO COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(C)c3)cc1)C2=O ZINC000058592654 212012599 /nfs/dbraw/zinc/01/25/99/212012599.db2.gz FEZQLKNBSMXGCG-XKZIYDEJSA-N 1 0 358.417 3.956 1 30 FHEFRO N#Cc1ccc(C2=CC[N@H+](CCCc3nc4ccccc4c(=O)[nH]3)CC2)cc1 ZINC000013581605 211040575 /nfs/dbraw/zinc/04/05/75/211040575.db2.gz MZHYWIJAWKIEEW-UHFFFAOYSA-N 1 0 370.456 3.929 1 30 FHEFRO CC(N=Nc1ccc(Br)cc1)C1SCC([NH+](C)C)CS1 ZINC000103182904 222322988 /nfs/dbraw/zinc/32/29/88/222322988.db2.gz APBKROGGTQQAKM-MHWRWJLKSA-N 1 0 374.373 3.973 1 30 FHEFRO COc1cc2cc(C(=O)[C@@H]3CCC[N+](C)(CC#N)CC3)sc2cc1OC ZINC000028462369 717115728 /nfs/dbraw/zinc/11/57/28/717115728.db2.gz OZVRHFWGWWQRTO-HNNQXCQYSA-N 1 0 373.498 3.871 1 30 FHEFRO OC1(c2ccc(Cl)cc2)CC[NH+](CC#C[C@@]2(c3ccccc3)CO2)CC1 ZINC000006581996 210108392 /nfs/dbraw/zinc/10/83/92/210108392.db2.gz HTPBKUNOJQBIMZ-QFIPXVFZSA-N 1 0 367.876 3.553 1 30 FHEFRO COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3C)cc1)C2=O ZINC000058575636 212011871 /nfs/dbraw/zinc/01/18/71/212011871.db2.gz FXHZQFBIYPCEBN-XKZIYDEJSA-N 1 0 358.417 3.956 1 30 FHEFRO CC(C)(C)[NH2+]C[C@@H](O)COc1ccc(/C=C/C(=O)c2ccccc2)cc1 ZINC000028891059 211501578 /nfs/dbraw/zinc/50/15/78/211501578.db2.gz RMOZYAVWNWSTII-FIIODCPWSA-N 1 0 353.462 3.711 1 30 FHEFRO CC(C)C[NH2+]C[C@H](O)COc1cccc(/C=C/C(=O)c2ccccc2)c1 ZINC000028890967 211500760 /nfs/dbraw/zinc/50/07/60/211500760.db2.gz ZSMPZCVBXVYSEU-SGWGQVFISA-N 1 0 353.462 3.568 1 30 FHEFRO Cc1c(N=Cc2c(Cl)cccc2Cl)c([O-])n(-c2ccccc2)[n+]1C ZINC000101634736 222278814 /nfs/dbraw/zinc/27/88/14/222278814.db2.gz NUHLJLPQJFXWKP-LASGFXPTSA-N 1 0 361.252 3.846 3 30 FHEFRO CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C(=O)C[N+]#N ZINC000095607305 581096501 /nfs/dbraw/zinc/09/65/01/581096501.db2.gz BYZYTRSYQSXYLC-MODRPBMJSA-N 1 0 368.477 3.573 1 30 FHEFRO C=CC[C@]1(C[NH+](C)C)CC/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O ZINC000017198837 211182386 /nfs/dbraw/zinc/18/23/86/211182386.db2.gz WJYCZWCUKFAECS-RBNQXFGJSA-N 1 0 359.466 3.583 1 30 FHEFRO CCN(CC)c1ccc(/C=[NH+]/N2CCN(c3ccc(C)cc3)CC2)cc1 ZINC000003172174 535682458 /nfs/dbraw/zinc/68/24/58/535682458.db2.gz GISIIDUSLCZFMT-PTGBLXJZSA-N 1 0 350.510 3.997 3 30 FHEFRO COc1ccc(C(=O)/C=C/c2ccc([N+](C)(C)C)cc2)c(OC)c1OC ZINC000027547174 717114805 /nfs/dbraw/zinc/11/48/05/717114805.db2.gz VSGPVMNPUIEJAS-UKTHLTGXSA-N 1 0 356.442 3.805 1 30 FHEFRO COc1ccc(-c2ccccc2)cc1[C@H](C)C#Cc1c(C)nc(N)nc1N ZINC000169307120 210173845 /nfs/dbraw/zinc/17/38/45/210173845.db2.gz PFZXPVFWXCUAJW-CQSZACIVSA-N 1 0 358.445 3.780 1 30 FHEFRO C=CCOc1ccccc1C[NH2+]C[C@@H](O)c1cc(Br)cs1 ZINC000014966881 210145392 /nfs/dbraw/zinc/14/53/92/210145392.db2.gz ZBHDWQSXKZJWRC-CQSZACIVSA-N 1 0 368.296 3.899 1 30 FHEFRO O=C1COc2cc(C#CCC[NH+]3CCC(Cc4ccccc4)CC3)ccc2N1 ZINC000013813180 210143259 /nfs/dbraw/zinc/14/32/59/210143259.db2.gz NMTXQGIIEZHTFS-UHFFFAOYSA-N 1 0 374.484 3.714 1 30 FHEFRO CO[C@@]12CCCCC[C@@H]1c1ccccc1/C2=N/OC[C@@H](O)C[NH2+]C(C)(C)C ZINC000026943083 211456151 /nfs/dbraw/zinc/45/61/51/211456151.db2.gz KGBHNPXZAFAXGI-ATRCXFSNSA-N 1 0 374.525 3.603 1 30 FHEFRO C[NH+](C)CCO/N=C/[C@H]1CC[C@]2(O)C/C(=C/c3ccccc3)CC[C@]12C ZINC000013471868 211035574 /nfs/dbraw/zinc/03/55/74/211035574.db2.gz ZROMWWDVYCWSCK-GWTSQNBTSA-N 1 0 356.510 3.965 1 30 FHEFRO O=C1CN2/C(=N/c3cccc4ccccc43)OC[C@@H]2CN1C1CCCCC1 ZINC000096915409 222139225 /nfs/dbraw/zinc/13/92/25/222139225.db2.gz WDRVNGFRHCJFNC-KYAFNBKBSA-N 1 0 363.461 3.703 1 30 FHEFRO CCc1nc(N)nc(N)c1C#C[C@@H](C)c1ccc(-c2ccc(C)cc2)nc1 ZINC000169308652 210174826 /nfs/dbraw/zinc/17/48/26/210174826.db2.gz FYUXYDHCNIKHKD-OAHLLOKOSA-N 1 0 357.461 3.729 1 30 FHEFRO COc1ccc(/C=C2/C(=O)C[C@@]3(c4cccc(O)c4)CC[N@H+](C)[C@@H]2C3)cc1 ZINC000013744393 211056250 /nfs/dbraw/zinc/05/62/50/211056250.db2.gz ABVYYLMONIBFMA-OSVBQNSNSA-N 1 0 363.457 3.789 1 30 FHEFRO O=C1Nc2ccc(C#CCC[NH+]3CCC(Cc4ccccc4)CC3)cc2C1=O ZINC000013813165 210144329 /nfs/dbraw/zinc/14/43/29/210144329.db2.gz AXUWVXZRYBGRBW-UHFFFAOYSA-N 1 0 372.468 3.518 1 30 FHEFRO CCCCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC[NH2+]C ZINC000059786511 212018576 /nfs/dbraw/zinc/01/85/76/212018576.db2.gz AMIKPLQPRZKGPT-ACCUITESSA-N 1 0 372.513 3.677 1 30 FHEFRO CO[C@]12CCCCC[C@@H]1c1ccccc1/C2=N/OC[C@@H](O)C[NH2+]C(C)(C)C ZINC000026943091 211455213 /nfs/dbraw/zinc/45/52/13/211455213.db2.gz KGBHNPXZAFAXGI-XTTAUWAHSA-N 1 0 374.525 3.603 1 30 FHEFRO C=C1C[C@@H](c2ccc(NC(N)=[NH2+])cc2)C/C(=C\I)O1 ZINC000029210543 210165565 /nfs/dbraw/zinc/16/55/65/210165565.db2.gz ZDBMXZMACMIAOY-KAQJVSAMSA-N 1 0 369.206 3.676 1 30 FHEFRO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1ccc(O)c(OC)c1 ZINC000085630795 291076592 /nfs/dbraw/zinc/07/65/92/291076592.db2.gz HFPIGPKLBNLZJZ-PXUDHTSWSA-N 1 0 361.482 3.748 1 30 biogenic,in-vitro FHEFRO NC(=[NH2+])c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(N)=O)cc3)C2=O)cc1 ZINC000013803406 211060231 /nfs/dbraw/zinc/06/02/31/211060231.db2.gz BWVHRWKRSPMRHO-IWGRKNQJSA-N 1 0 373.456 3.680 1 30 FHEFRO CCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C ZINC000081979725 717135173 /nfs/dbraw/zinc/13/51/73/717135173.db2.gz YANFCSHVDLFAIY-GOSISDBHSA-N 1 0 358.543 3.944 1 30 FHEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H]([NH3+])C=O)[C@@H]1CC[C@@H]2CCC[NH2+][C@@H]2C1 ZINC000085544892 291074342 /nfs/dbraw/zinc/07/43/42/291074342.db2.gz IXLSMZJFEGWTTO-YMXDWUKFSA-N 1 0 370.581 3.926 1 30 biogenic,in-vitro FHEFRO O=C1C=C(NCCC[C@H]2CCC[N@@H+]3CCCC[C@@H]23)C(=O)c2ccccc21 ZINC000017140452 220207625 /nfs/dbraw/zinc/20/76/25/220207625.db2.gz OTIKYMAERVLSHD-JXFKEZNVSA-N 1 0 352.478 3.584 1 30 FHEFRO CCCCCC/C=C\CCCCCCCCOC[C@H]1[NH2+]C[C@H](O)[C@@H]1O ZINC000082149376 221707013 /nfs/dbraw/zinc/70/70/13/221707013.db2.gz ZSYABMNABITPHZ-NLRJGAPMSA-N 1 0 355.563 3.954 1 30 FHEFRO CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C(=O)C[N+]#N ZINC000253654692 581096513 /nfs/dbraw/zinc/09/65/13/581096513.db2.gz BYZYTRSYQSXYLC-UNUXFHLRSA-N 1 0 368.477 3.573 1 30 FHEFRO CCOc1ccc2c(NN=Cc3cccc(OC)c3OC)cc(C)[nH+]c2c1 ZINC000048308948 221006292 /nfs/dbraw/zinc/00/62/92/221006292.db2.gz MINDIGHKSZKIER-XKZIYDEJSA-N 1 0 365.433 3.827 1 30 FHEFRO COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(C)cc3)cc1)C2=O ZINC000058591850 221121958 /nfs/dbraw/zinc/12/19/58/221121958.db2.gz GVOZSOFQWPXFRC-XKZIYDEJSA-N 1 0 358.417 3.956 1 30 FHEFRO COc1ccc2c(c1)/C(=N\OCCC[NH+](C)C)c1c-2cnc2ccccc12 ZINC000064564994 221149034 /nfs/dbraw/zinc/14/90/34/221149034.db2.gz JZLDIAZGPOJVON-ZNTNEXAZSA-N 1 0 361.445 3.945 1 30 FHEFRO CO[C@@H]1Cc2sc(/C=N\O)cc2C2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000101517001 222278088 /nfs/dbraw/zinc/27/80/88/222278088.db2.gz FMTCCIRAFKBDLT-IAFWPLRWSA-N 1 0 372.490 3.593 1 30 FHEFRO NC(=S)NN=C1[C@@H]2CCC[C@H]1[C@@H](c1ccccc1)[NH2+][C@@H]2c1ccccc1 ZINC000020509927 220331346 /nfs/dbraw/zinc/33/13/46/220331346.db2.gz FZBXSVPFDCIYND-FCGDIQPGSA-N 1 0 364.518 3.678 1 30 FHEFRO C[N+]1(CC(=O)Nc2ccc3c(c2)C(=O)c2cccc4ccnc-3c42)CCCC1 ZINC000028902606 220587622 /nfs/dbraw/zinc/58/76/22/220587622.db2.gz HMSOUTBGZRPEIN-UHFFFAOYSA-O 1 0 372.448 3.625 1 30 FHEFRO CC[N@H+](C)Cc1cccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)c1 ZINC000040872524 220923793 /nfs/dbraw/zinc/92/37/93/220923793.db2.gz GPYGXOUSPJRDRN-JMIUGGIZSA-N 1 0 353.418 3.772 1 30 FHEFRO COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3F)cc1)C2=O ZINC000058582564 221121925 /nfs/dbraw/zinc/12/19/25/221121925.db2.gz XBYLRDNWXNRRPM-MTJSOVHGSA-N 1 0 362.380 3.786 1 30 FHEFRO C=CCn1c(O)c2nc3ccccc3c-2nc1SCC[NH+]1CCCC1 ZINC000013544094 220072377 /nfs/dbraw/zinc/07/23/77/220072377.db2.gz VPYSVRLMZYLDML-UHFFFAOYSA-N 1 0 354.479 3.616 1 30 FHEFRO COc1ccc(/C=C2\CC[C@@](C)(C[NH+](C)C)C2=O)cc1Br ZINC000017198813 220209317 /nfs/dbraw/zinc/20/93/17/220209317.db2.gz UCAIAISOYCQYAL-VEMDQMBVSA-N 1 0 352.272 3.772 1 30 FHEFRO C[NH+](C)CC#CCCC(=O)[C@](O)(c1ccccc1)C12CCC(CC1)CC2 ZINC000026828680 220521888 /nfs/dbraw/zinc/52/18/88/220521888.db2.gz GCDDXTOVEJSYTP-ZUEZHPSSSA-N 1 0 353.506 3.759 1 30 FHEFRO C[C@]12CC[C@H]3[C@@H](C[C@H](C#N)[C@H]4C/C(=N/OCC[NH3+])CC[C@@]43C)[C@@H]1CCC2=O ZINC000049802693 221028187 /nfs/dbraw/zinc/02/81/87/221028187.db2.gz FSEQBTFPUYNUAS-BSVXCSDVSA-N 1 0 371.525 3.679 1 30 FHEFRO C[C@@H]1CCC[N@@H+]1CCN1CCc2cc(-c3ccc(C#N)cc3)ccc2C1=O ZINC000059114034 221123864 /nfs/dbraw/zinc/12/38/64/221123864.db2.gz TXFFWCPTQAOPNJ-QGZVFWFLSA-N 1 0 359.473 3.708 1 30 FHEFRO CC(C)CCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000013572650 519664733 /nfs/dbraw/zinc/66/47/33/519664733.db2.gz FFRJRVNKSZLOCM-BBTUJRGHSA-N 1 0 354.555 3.884 1 30 FHEFRO ON=C1CCc2cc(-c3[nH]c(C4CC[NH2+]CC4)nc3-c3ccncc3)ccc21 ZINC000003943386 581096365 /nfs/dbraw/zinc/09/63/65/581096365.db2.gz XUFXPPUENFNHAF-ZXVVBBHZSA-N 1 0 373.460 3.730 1 30 FHEFRO C[NH+](C)CC/N=C/c1cc2c(cc1O)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]21 ZINC000013491706 220069468 /nfs/dbraw/zinc/06/94/68/220069468.db2.gz TVGJUODSWIYITQ-KZXAXNLISA-N 1 0 370.537 3.590 1 30 FHEFRO COc1cccc(/C=C2/C(=O)C[C@@]3(c4cccc(O)c4)CC[N@H+](C)[C@@H]2C3)c1 ZINC000013744401 220092396 /nfs/dbraw/zinc/09/23/96/220092396.db2.gz VLVOHDGUYOEEQC-OSVBQNSNSA-N 1 0 363.457 3.789 1 30 FHEFRO C=CC[C@@]1(C[NH+](C)C)CC/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O ZINC000017198835 220208989 /nfs/dbraw/zinc/20/89/89/220208989.db2.gz WJYCZWCUKFAECS-HZBHDWBUSA-N 1 0 359.466 3.583 1 30 FHEFRO COc1cc(/C=C2\CC[C@@H](C[NH+]3CCCCC3)C2=O)cc(OC)c1OC ZINC000038260895 220851046 /nfs/dbraw/zinc/85/10/46/220851046.db2.gz VJPAOOMGHIQOAF-YTBHAWNYSA-N 1 0 359.466 3.561 1 30 FHEFRO C=CCOC(=O)C1C(=C)[NH2+]C(=C)C(C(=O)OCC=C)C1c1ccc(O)cc1 ZINC000101962832 222287136 /nfs/dbraw/zinc/28/71/36/222287136.db2.gz DSFPSLXHHMJFIV-WENBPLFZSA-N 1 0 369.417 3.926 1 30 FHEFRO CC(C)CCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000003671278 717096835 /nfs/dbraw/zinc/09/68/35/717096835.db2.gz FFRJRVNKSZLOCM-LQWHRVPQSA-N 1 0 354.555 3.884 2 30 FHEFRO COc1ccc(/C=C2\CC[C@](C)(C[NH+](C)C)C2=O)cc1Br ZINC000017198815 220209485 /nfs/dbraw/zinc/20/94/85/220209485.db2.gz UCAIAISOYCQYAL-JZUUQJBKSA-N 1 0 352.272 3.772 1 30 FHEFRO CCCCCCCCCC[NH2+]C[C@@H](O)c1ccc(O)c(C(=O)OC)c1 ZINC000049605563 221026217 /nfs/dbraw/zinc/02/62/17/221026217.db2.gz GZYYNKBSBDADDG-LJQANCHMSA-N 1 0 351.487 3.943 1 30 FHEFRO CNc1nc2cc(-c3ccc(C#N)cc3)sc2c(NCCC[NH+](C)C)n1 ZINC000103263071 222329161 /nfs/dbraw/zinc/32/91/61/222329161.db2.gz VWISTSUZKZKWTO-UHFFFAOYSA-N 1 0 366.494 3.635 1 30 FHEFRO C=CC[N+](C)(C)c1ccc(OCC(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000013586891 717108652 /nfs/dbraw/zinc/10/86/52/717108652.db2.gz MLDPWYNAHSSJAE-UHFFFAOYSA-N 1 0 356.442 3.718 1 30 FHEFRO