smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[C@@H]1CCC[N@H+]2CCCC[C@H]12)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000036289053 205010980 /nfs/dbraw/zinc/01/09/80/205010980.db2.gz HCDKOXNCGOEUPF-QFBILLFUSA-N 1 1 390.487 3.967 1 0 GHAFMO COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC[N@H+]2C[C@H](c3ccccc3)C[C@@H]2C1 ZINC000040786637 205072036 /nfs/dbraw/zinc/07/20/36/205072036.db2.gz MJJDLIGQJLCAOV-IXDOHACOSA-N 1 1 399.922 3.681 1 0 GHAFMO C[N@@H+]1C/C=C/CNC(=O)c2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1 ZINC000073197708 205355852 /nfs/dbraw/zinc/35/58/52/205355852.db2.gz ZMLBTAKSSGMMME-NSCUHMNNSA-N 1 1 385.471 3.619 1 0 GHAFMO C[N@H+]1C/C=C/CNC(=O)c2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1 ZINC000073197708 205355855 /nfs/dbraw/zinc/35/58/55/205355855.db2.gz ZMLBTAKSSGMMME-NSCUHMNNSA-N 1 1 385.471 3.619 1 0 GHAFMO CC(C)[NH+]1CCN(Cc2csc(N)c2C(=O)c2ccc(Cl)cc2)CC1 ZINC000073224362 222268553 /nfs/dbraw/zinc/26/85/53/222268553.db2.gz ZTWZRYZHIXOGES-UHFFFAOYSA-N 1 1 377.941 3.741 1 0 GHAFMO C[N@@H+]1C[C@@H](c2ccco2)[C@@]2(Cc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000040392097 205062993 /nfs/dbraw/zinc/06/29/93/205062993.db2.gz SDLIQIODQYIIOB-NTUVXCKYSA-N 1 1 384.435 3.582 1 0 GHAFMO C[N@H+]1C[C@@H](c2ccco2)[C@@]2(Cc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000040392097 205062997 /nfs/dbraw/zinc/06/29/97/205062997.db2.gz SDLIQIODQYIIOB-NTUVXCKYSA-N 1 1 384.435 3.582 1 0 GHAFMO C[C@@H](C(=O)N1CC[NH+](C)CC1)c1ccc2c(c1)SC[C@@H]1CCCC[C@@H]1C2=O ZINC000040718941 205067213 /nfs/dbraw/zinc/06/72/13/205067213.db2.gz FOWCXBJBUBERNS-NJAFHUGGSA-N 1 1 386.561 3.659 1 0 GHAFMO O=C(NC(=O)c1ccccc1)N[C@@H]1CCN(c2cc[nH+]c3cc(Cl)ccc32)C1 ZINC000045315925 205094045 /nfs/dbraw/zinc/09/40/45/205094045.db2.gz KQFPRUKDTQMNHM-MRXNPFEDSA-N 1 1 394.862 3.607 1 0 GHAFMO C[NH+]1CCN(C(=O)c2ccc(COc3cccc(Cl)c3)c(Cl)c2)CC1 ZINC000040934826 205075787 /nfs/dbraw/zinc/07/57/87/205075787.db2.gz LMXYGGPHAWNFLH-UHFFFAOYSA-N 1 1 379.287 3.960 1 0 GHAFMO C[C@@H]1CCC[N@H+]1CCCOc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1 ZINC000072127611 205307027 /nfs/dbraw/zinc/30/70/27/205307027.db2.gz YVEZLENKSRCDCK-QGZVFWFLSA-N 1 1 381.520 3.579 1 0 GHAFMO CCOc1ccccc1C(=O)NCC1([NH+]2CCN(C(C)C)CC2)CCCCC1 ZINC000072179753 205317579 /nfs/dbraw/zinc/31/75/79/205317579.db2.gz QQURIRADMQBJKA-UHFFFAOYSA-N 1 1 387.568 3.544 1 0 GHAFMO C[N@H+]1CCC[C@H](N2N[C@@H](Cc3ccc(Cl)cc3)c3cc(O)ccc3C2=O)CC1 ZINC000084422484 205393615 /nfs/dbraw/zinc/39/36/15/205393615.db2.gz PMYYPYVHWPSRJF-UWJYYQICSA-N 1 1 399.922 3.774 1 0 GHAFMO CN1CCN2c3c(cccc31)[C@@H]1C[N@H+](CCCC(=O)c3ccccc3)CC[C@@H]12 ZINC000169309773 136197207 /nfs/dbraw/zinc/19/72/07/136197207.db2.gz KIOLUKGHLOUGFU-SFTDATJTSA-N 1 1 375.516 3.777 1 0 GHAFMO CC[NH+]1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)CC1 ZINC000004908426 204090379 /nfs/dbraw/zinc/09/03/79/204090379.db2.gz HTRASMUBKMAMJJ-UHFFFAOYSA-N 1 1 395.572 3.885 3 0 GHAFMO C[N@H+]1CCC=C([C@H]2CN(C(=S)Nc3ccc(Cl)cc3Cl)CCO2)C1 ZINC000040834261 205072351 /nfs/dbraw/zinc/07/23/51/205072351.db2.gz AJQMZYILDVZKNE-MRXNPFEDSA-N 1 1 386.348 3.653 1 0 GHAFMO CCc1[nH+]c2ccc(C(=O)Nc3cccc(OC)c3)cn2c1N(CC)CCOC ZINC000061902230 205183575 /nfs/dbraw/zinc/18/35/75/205183575.db2.gz LJQLVFQVHCXBHE-UHFFFAOYSA-N 1 1 396.491 3.630 3 0 GHAFMO C[N@H+]1CCC[C@@H]1CCNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc21 ZINC000064481124 205190208 /nfs/dbraw/zinc/19/02/08/205190208.db2.gz WAYIAENUNFBQGK-QGZVFWFLSA-N 1 1 376.460 3.922 1 0 GHAFMO CC[NH+](CC)[C@@H]1Oc2cc3c(cc2[C@H](c2cccc(OC)c2O)[C@@H]1C)OCO3 ZINC000031861176 204907892 /nfs/dbraw/zinc/90/78/92/204907892.db2.gz WPDLZCMMCBSTQN-DLQQFWPKSA-N 1 1 385.460 3.958 3 0 GHAFMO O=C(C[N@H+]1CCC[C@H]1C(c1ccccc1)c1ccccc1)N1CCSCC1 ZINC000045320462 205094801 /nfs/dbraw/zinc/09/48/01/205094801.db2.gz IWSUZEGBCXDFOL-NRFANRHFSA-N 1 1 380.557 3.858 1 0 GHAFMO COc1c(OCC2CC2)cc2c3c1-c1cc4c(cc1C[C@H]3[N@@H+](C)CC2)OCO4 ZINC000072118284 205305065 /nfs/dbraw/zinc/30/50/65/205305065.db2.gz YTUNBRIKVNISRV-QGZVFWFLSA-N 1 1 379.456 3.965 1 0 GHAFMO COc1c(OCC2CC2)cc2c3c1-c1cc4c(cc1C[C@H]3[N@H+](C)CC2)OCO4 ZINC000072118284 205305067 /nfs/dbraw/zinc/30/50/67/205305067.db2.gz YTUNBRIKVNISRV-QGZVFWFLSA-N 1 1 379.456 3.965 1 0 GHAFMO CCC[C@H]1CCC[C@@H]2C[C@@H](NC(=O)c3cc(Cl)c(N)cc3OC)CC[N@H+]21 ZINC000040466460 205065128 /nfs/dbraw/zinc/06/51/28/205065128.db2.gz NHSFWKTYHKTQCW-SOUVJXGZSA-N 1 1 379.932 3.846 1 0 GHAFMO O=C(Cc1ccc(F)cc1)N[C@@H]1CCN(c2cc[nH+]c3cc(Cl)ccc32)C1 ZINC000045365295 205096611 /nfs/dbraw/zinc/09/66/11/205096611.db2.gz YTTSLNOBHUEQHR-QGZVFWFLSA-N 1 1 383.854 3.965 1 0 GHAFMO Cc1ccc(NC(=O)N2CCN(C[C@@H]3CCC[N@H+](C4CC4)C3)CC2)cc1Cl ZINC000084708999 205399563 /nfs/dbraw/zinc/39/95/63/205399563.db2.gz UYGVZNATVIIKQC-KRWDZBQOSA-N 1 1 390.959 3.672 1 0 GHAFMO Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ccc(Cl)cn4)CC[N@H+]3C2)cc1 ZINC000003825231 204019516 /nfs/dbraw/zinc/01/95/16/204019516.db2.gz DDLMXDXJVCLTCF-QAPCUYQASA-N 1 1 375.875 3.854 1 0 GHAFMO C[NH+](C)Cc1cc(S(N)(=O)=O)ccc1Sc1cccc(C(F)(F)F)c1 ZINC000040935889 205075169 /nfs/dbraw/zinc/07/51/69/205075169.db2.gz ZMMDUENTAOWDLQ-UHFFFAOYSA-N 1 1 390.452 3.566 1 0 GHAFMO Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CC[N@H+](C(C)C)C2)cc1 ZINC000072123247 205306899 /nfs/dbraw/zinc/30/68/99/205306899.db2.gz WWWTVBVPLAQHEV-HXUWFJFHSA-N 1 1 376.504 3.889 1 0 GHAFMO C[N@H+]1CCC[C@@H](N2N[C@@H](Cc3ccc(Cl)cc3)c3cc(O)ccc3C2=O)CC1 ZINC000084422486 205393495 /nfs/dbraw/zinc/39/34/95/205393495.db2.gz PMYYPYVHWPSRJF-UTKZUKDTSA-N 1 1 399.922 3.774 1 0 GHAFMO C[N@@H+]1CC(=Cc2cccc(F)c2)C2=NC(=S)N[C@H](c3cccc(F)c3)C2C1 ZINC000071331612 222182468 /nfs/dbraw/zinc/18/24/68/222182468.db2.gz AIFMYGDACNSYFV-YCZZBHQNSA-N 1 1 383.467 3.767 1 0 GHAFMO COCC(=O)N1CCC[C@@]2(CC[N@H+](C(c3ccccc3)c3ccccc3)C2)C1 ZINC000003956342 204023051 /nfs/dbraw/zinc/02/30/51/204023051.db2.gz LUVZVUXYCOSILK-XMMPIXPASA-N 1 1 378.516 3.737 1 0 GHAFMO COc1cccc(S(=O)(=O)n2c3ccccc3c3c2CC[N@H+](C(C)C)CC3)c1 ZINC000040935026 205075466 /nfs/dbraw/zinc/07/54/66/205075466.db2.gz LDRACNRXCQNYIU-UHFFFAOYSA-N 1 1 398.528 3.696 1 0 GHAFMO COc1cccc(S(=O)(=O)n2c3ccccc3c3c2CC[N@@H+](C(C)C)CC3)c1 ZINC000040935026 205075469 /nfs/dbraw/zinc/07/54/69/205075469.db2.gz LDRACNRXCQNYIU-UHFFFAOYSA-N 1 1 398.528 3.696 1 0 GHAFMO C[N@H+]1CCC[C@H]1CCNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc21 ZINC000064481126 205189660 /nfs/dbraw/zinc/18/96/60/205189660.db2.gz WAYIAENUNFBQGK-KRWDZBQOSA-N 1 1 376.460 3.922 1 0 GHAFMO COCCS(=O)(=O)c1ccc(-c2ccc(CC[N@H+]3CCC[C@@H]3C)cc2)cc1 ZINC000073224825 222268653 /nfs/dbraw/zinc/26/86/53/222268653.db2.gz PTAZTAQXCREXPY-SFHVURJKSA-N 1 1 387.545 3.801 1 0 GHAFMO O[C@@H]1C[C@H](c2ccccc2)[N@@H+](Cc2cccs2)C[C@H]1n1cc(C2CC2)nn1 ZINC000061923816 205184508 /nfs/dbraw/zinc/18/45/08/205184508.db2.gz CLGJCIAONGAXNU-NJDAHSKKSA-N 1 1 380.517 3.766 3 0 GHAFMO CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=[NH2+])[C@@H]1C ZINC000095567373 136182049 /nfs/dbraw/zinc/18/20/49/136182049.db2.gz YIJVPONGUZTUBW-NSHDSACASA-N 1 1 390.438 3.872 1 0 GHAFMO COC(=O)C[C@@H]1C[C@H]2C[C@@H]1C[N@H+]2CCOc1ccc(Cc2ccccc2)cc1 ZINC000013860543 581097721 /nfs/dbraw/zinc/09/77/21/581097721.db2.gz TVCGRKCLHRKUMS-BDTNDASRSA-N 1 1 379.500 3.930 1 0 GHAFMO Cc1nc2ccccc2c(=O)n1-c1ccc(OCCC[N@@H+]2CC[C@H](C)C2)cc1 ZINC000040918788 205075987 /nfs/dbraw/zinc/07/59/87/205075987.db2.gz IDSIKSVHBPFOAK-KRWDZBQOSA-N 1 1 377.488 3.805 1 0 GHAFMO CC[NH+]1CCN(C(=O)c2cn3c4c2cccc4OC[C@H]3C2CCCCC2)CC1 ZINC000058506834 205175992 /nfs/dbraw/zinc/17/59/92/205175992.db2.gz XBCRAXXZICHFOK-FQEVSTJZSA-N 1 1 381.520 3.933 1 0 GHAFMO C[C@@]1(C(=O)NCc2cccc(C(F)(F)F)c2)CC[N@H+]1C1Cc2ccccc2C1 ZINC000061905956 205182512 /nfs/dbraw/zinc/18/25/12/205182512.db2.gz UCJYGZPNIYKGHO-NRFANRHFSA-N 1 1 388.433 3.953 3 0 GHAFMO CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC[C@@H](O)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000019770980 570218141 /nfs/dbraw/zinc/21/81/41/570218141.db2.gz BJWLIQNCLGRWFV-BIHRQFPBSA-N 1 1 388.596 3.643 1 0 GHAFMO COc1ccccc1C[N@H+]1CCCC2(CCN(C(=O)c3c(C)noc3C)CC2)C1 ZINC000004238059 204034247 /nfs/dbraw/zinc/03/42/47/204034247.db2.gz NMBOOPMACFYVES-UHFFFAOYSA-N 1 1 397.519 3.818 1 0 GHAFMO O=c1[nH]c(N2CCC([N@@H+]3CC=C(c4ccccc4)CC3)CC2)nc2ccccc21 ZINC000028954684 581101164 /nfs/dbraw/zinc/10/11/64/581101164.db2.gz TYIYEEGUDVBHEJ-UHFFFAOYSA-N 1 1 386.499 3.681 1 0 GHAFMO CCC(=O)N1c2c(ccc(OC)c2O)[C@]23CC[N@@H+]4CCC[C@](CC)(CC[C@@H]12)[C@@H]43 ZINC000028538823 291131582 /nfs/dbraw/zinc/13/15/82/291131582.db2.gz NYXFTFFBMCPHRW-ULLYJBBUSA-N 1 1 384.520 3.822 1 0 biogenic,in-vitro GHAFMO Cc1ccccc1[C@@H](OC[C@@H](O)C[N@H+]1CCCC[C@@H]1CCO)c1ccccc1 ZINC000004164687 204030689 /nfs/dbraw/zinc/03/06/89/204030689.db2.gz VESGNTBUUJOFAR-GPXNEJASSA-N 1 1 383.532 3.699 1 0 GHAFMO COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@H]3[N@@H+](CC1CC1)CC2)OCO4 ZINC000072118349 205305271 /nfs/dbraw/zinc/30/52/71/205305271.db2.gz XHVGMEDKCCFUAG-QGZVFWFLSA-N 1 1 379.456 3.965 1 0 GHAFMO CN1CCN(c2ccc(Oc3ccc4c(c3)CC[N@@H+](C3CCC3)CC4)nc2)C1=O ZINC000036400496 205015630 /nfs/dbraw/zinc/01/56/30/205015630.db2.gz WKPUUXOBZGVMCK-UHFFFAOYSA-N 1 1 392.503 3.699 1 0 GHAFMO CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(N)[nH+]cc3c2)c1F ZINC000084602977 205395759 /nfs/dbraw/zinc/39/57/59/205395759.db2.gz ARJQWXGFNXYBIQ-UHFFFAOYSA-N 1 1 377.416 3.914 1 0 GHAFMO C[NH2+][C@H](C)CN1CCC(c2cc3nc(-c4cccnc4OC)[nH]c3c(C)c2)CC1 ZINC000045259795 205094231 /nfs/dbraw/zinc/09/42/31/205094231.db2.gz STCUMBIMJUZLIA-MRXNPFEDSA-N 1 1 393.535 3.729 1 0 GHAFMO COc1cc2oc(Cc3cccc(C[NH+]4CCCCC4)c3)c(O)c2cc1OC ZINC000040897932 205074621 /nfs/dbraw/zinc/07/46/21/205074621.db2.gz RCIHCHNFFIUBJL-JOCHJYFZSA-N 1 1 381.472 3.876 1 0 GHAFMO Cc1noc(C)c1C(=O)Nc1ccc(N2CC[C@@H]([N@@H+]3CCC[C@@H]3C)C2)c(C)c1 ZINC000059263165 205178861 /nfs/dbraw/zinc/17/88/61/205178861.db2.gz VLWVMXXYTWWGGK-HNAYVOBHSA-N 1 1 382.508 3.915 1 0 GHAFMO Cc1noc(C)c1C(=O)Nc1ccc(N2CC[C@H]([N@@H+]3CCC[C@@H]3C)C2)c(C)c1 ZINC000059263162 205179041 /nfs/dbraw/zinc/17/90/41/205179041.db2.gz VLWVMXXYTWWGGK-KXBFYZLASA-N 1 1 382.508 3.915 1 0 GHAFMO CC1CCN(C(=O)c2ccc3c(c2)c2c(n3C)CC[N@@H+](C3CCOCC3)C2)CC1 ZINC000082154187 205389528 /nfs/dbraw/zinc/38/95/28/205389528.db2.gz IGBCISBWUNCTNY-UHFFFAOYSA-N 1 1 395.547 3.588 1 0 GHAFMO COCC(COC)[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 ZINC000013861679 207003008 /nfs/dbraw/zinc/00/30/08/207003008.db2.gz RRNTXALDXPBMJR-UHFFFAOYSA-N 1 1 397.544 3.509 1 0 GHAFMO O=C(C[C@@H]1CCC[N@H+]2CCCC[C@@H]12)N1c2ccccc2NC(=O)c2cccnc21 ZINC000026819698 207320000 /nfs/dbraw/zinc/32/00/00/207320000.db2.gz BZSHUIFWUVAHTJ-LPHOPBHVSA-N 1 1 390.487 3.967 1 0 GHAFMO COc1ccc2c(c1)[C@@H](NCC[N@@H+]1[C@H](C)CCC[C@@H]1C)c1cccnc1CO2 ZINC000026835845 207319381 /nfs/dbraw/zinc/31/93/81/207319381.db2.gz DBBOGONHTQGPCF-MFEFFIJZSA-N 1 1 381.520 3.925 1 0 GHAFMO O=S1(=O)Nc2ccccc2N1C1CC[NH+]([C@@H]2CC[C@@H]3CCCC[C@@H]3C2)CC1 ZINC000028381380 207340932 /nfs/dbraw/zinc/34/09/32/207340932.db2.gz PPDCAWVGWRJLLP-YQVWRLOYSA-N 1 1 389.565 3.987 1 0 GHAFMO CN1CCN([C@H](C[NH2+]CCc2ccc(C(F)(F)F)cc2)c2ccccc2)CC1 ZINC000028522678 207342319 /nfs/dbraw/zinc/34/23/19/207342319.db2.gz NEHOBSKADCYNHP-OAQYLSRUSA-N 1 1 391.481 3.826 1 0 GHAFMO CCC[N@@H+](CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2cc(O)ccc2C1 ZINC000028964135 207353053 /nfs/dbraw/zinc/35/30/53/207353053.db2.gz PACGJHIALGCWJV-DEOSSOPVSA-N 1 1 393.575 3.784 1 0 GHAFMO COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C)[C@H](C)[C@H]4[C@@H](C2)[N@H+](CC2CCC2)CC[C@]314 ZINC000029237616 207357814 /nfs/dbraw/zinc/35/78/14/207357814.db2.gz KMGMBUQFGRUOOM-IKNYJKONSA-N 1 1 381.516 3.596 1 0 GHAFMO C[C@H]([NH2+]C[C@H](O)c1ccc(O)c2[nH]c(=O)sc21)c1ccc2ccccc2c1 ZINC000058581995 207782173 /nfs/dbraw/zinc/78/21/73/207782173.db2.gz MKYUDVKGSDGIOZ-SGTLLEGYSA-N 1 1 380.469 3.833 1 0 GHAFMO Clc1cc2c(cc1C[NH2+][C@H]1CCCc3c1cnn3-c1ccccn1)OCO2 ZINC000015064022 208036455 /nfs/dbraw/zinc/03/64/55/208036455.db2.gz CQNWTJYEOOITMW-INIZCTEOSA-N 1 1 382.851 3.817 1 0 GHAFMO Cc1c[nH+]c(N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)cc3)CC2)nc1N(C)C ZINC000101297003 208388895 /nfs/dbraw/zinc/38/88/95/208388895.db2.gz XEOSDWIUBUJPES-QAQDUYKDSA-N 1 1 387.915 3.658 1 0 GHAFMO CC(=O)Nc1ccc(SC[C@@H](c2ccccc2)N2CC[N@@H+](C)CCC2=O)cc1 ZINC000013830926 207001407 /nfs/dbraw/zinc/00/14/07/207001407.db2.gz VIPILSXZOKETES-NRFANRHFSA-N 1 1 397.544 3.643 1 0 GHAFMO CC(=O)Nc1ccc(SC[C@@H](c2ccccc2)N2CC[N@H+](C)CCC2=O)cc1 ZINC000013830926 207001410 /nfs/dbraw/zinc/00/14/10/207001410.db2.gz VIPILSXZOKETES-NRFANRHFSA-N 1 1 397.544 3.643 1 0 GHAFMO COc1cccc2c1C[C@H]1CCC[N@@H+](C/C=C/I)[C@H]1C2 ZINC000027416668 207325585 /nfs/dbraw/zinc/32/55/85/207325585.db2.gz FPZPTCIPFUOBLF-XSXXPSGLSA-N 1 1 383.273 3.823 1 0 GHAFMO CN1CC[NH+]([C@@H](Cc2nc3ccc(Cl)cc3c(=O)[nH]2)c2ccccc2)CC1 ZINC000029417154 207362883 /nfs/dbraw/zinc/36/28/83/207362883.db2.gz VVVQXXSMBFWFJS-IBGZPJMESA-N 1 1 382.895 3.520 1 0 GHAFMO Cc1cc(N2CC[C@H]([N@@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(CO)cc1 ZINC000096929254 208329505 /nfs/dbraw/zinc/32/95/05/208329505.db2.gz CPAPRJJNHUQVHS-AVRDEDQJSA-N 1 1 393.531 3.803 1 0 GHAFMO CN1C[C@H](CC[N@@H+](C)Cc2ccccc2)Oc2ncc(Cl)cc2C1=S ZINC000026279147 207311706 /nfs/dbraw/zinc/31/17/06/207311706.db2.gz ZCGPUWYUVXETLU-INIZCTEOSA-N 1 1 375.925 3.625 1 0 GHAFMO CC(C)n1cc2c3c1cccc3[C@H]1C[C@@H](C(=O)OC3CCOCC3)C[N@@H+](C)[C@H]1C2 ZINC000027519858 207325502 /nfs/dbraw/zinc/32/55/02/207325502.db2.gz BGNFVOVJFWHJRU-ZNLUXHQJSA-N 1 1 396.531 3.904 1 0 GHAFMO C[N@@H+]1[C@@H]2CC[C@H]1CC(NC(=O)c1cn(C3CCCCC3)c3ccccc3c1=O)C2 ZINC000000538018 206307781 /nfs/dbraw/zinc/30/77/81/206307781.db2.gz RFXHBILZLMJCSN-JLYLLQBASA-N 1 1 393.531 3.862 1 0 in-man GHAFMO O=C(OC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1)n1c(=O)[nH]c2ccccc21 ZINC000026177038 207310518 /nfs/dbraw/zinc/31/05/18/207310518.db2.gz PRLVXOBFRCSGHP-JWTNVVGKSA-N 1 1 377.444 3.510 1 0 GHAFMO C[NH+]1CCN(CCCn2c(COc3cccc(Cl)c3)nc3ccccc32)CC1 ZINC000029131310 207355833 /nfs/dbraw/zinc/35/58/33/207355833.db2.gz ITTWQYMSQAHDIB-UHFFFAOYSA-N 1 1 398.938 3.906 1 0 GHAFMO C[NH2+]Cc1csc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)n1 ZINC000073196482 208034657 /nfs/dbraw/zinc/03/46/57/208034657.db2.gz KUUQZLCBCFPAST-UHFFFAOYSA-N 1 1 383.521 3.657 1 0 GHAFMO O=C(Nc1ccc(F)c(Cl)c1)N1CCN(C[C@@H]2CCC[N@H+](C3CC3)C2)CC1 ZINC000084713697 208098567 /nfs/dbraw/zinc/09/85/67/208098567.db2.gz HTDQROHVXBFUTQ-HNNXBMFYSA-N 1 1 394.922 3.503 1 0 GHAFMO CCCc1ccc2c(c1)CC=C(c1ccccc1)C(N1CC[NH+](CCO)CC1)=N2 ZINC000101761337 208398256 /nfs/dbraw/zinc/39/82/56/208398256.db2.gz LUUGSZPVFVUJKR-UHFFFAOYSA-N 1 1 389.543 3.919 1 0 GHAFMO CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2C[N@H+]3C2CCCCC2)cc1 ZINC000049046390 581091731 /nfs/dbraw/zinc/09/17/31/581091731.db2.gz HUSMMHLJUIXAQJ-OALUTQOASA-N 1 1 376.566 3.764 1 0 GHAFMO COc1ccccc1N(CCOc1ccc(C)cc1)C(=O)C[NH+]1CCCCC1 ZINC000014952474 206295803 /nfs/dbraw/zinc/29/58/03/206295803.db2.gz VQUPYGXNBXITAA-UHFFFAOYSA-N 1 1 382.504 3.902 1 0 in-vitro GHAFMO CCCCCC(=O)O[C@H]1C=C[C@@]23CC[N@H+](C)Cc4ccc(OC)c(c42)O[C@H]3C1 ZINC000027651844 207328519 /nfs/dbraw/zinc/32/85/19/207328519.db2.gz JNVLNVAROXVOCX-LTMIRXACSA-N 1 1 385.504 3.982 1 0 GHAFMO OCC[NH+]1CCN(C2=Nc3cc(Cl)ccc3CC=C2c2ccccc2)CC1 ZINC000053064445 207721825 /nfs/dbraw/zinc/72/18/25/207721825.db2.gz UUTFFEFINBHHJF-UHFFFAOYSA-N 1 1 381.907 3.620 1 0 GHAFMO OC[C@@H]1[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccc3)[C@@H]2[C@H]1[NH+]1CCCCC1 ZINC000084730155 208098963 /nfs/dbraw/zinc/09/89/63/208098963.db2.gz ZYXIICVCCTVXCC-QVXKZJQXSA-N 1 1 376.544 3.953 1 0 GHAFMO CC(=O)c1cccc(C[N@H+]2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)c1 ZINC000022921739 207265099 /nfs/dbraw/zinc/26/50/99/207265099.db2.gz ZZXASMBCPXBDAW-JOCHJYFZSA-N 1 1 395.522 3.815 3 0 GHAFMO CC(=O)NCCC[N@H+]1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1 ZINC000026188586 207309846 /nfs/dbraw/zinc/30/98/46/207309846.db2.gz IPZCCJMEYRVANJ-RBBKRZOGSA-N 1 1 385.458 3.801 1 0 GHAFMO COc1ccc2c3c1O[C@H]1C(=O)C(C)(C)[C@H](C)[C@H]4[C@@H](C2)[N@H+](CC2CCC2)CC[C@]314 ZINC000027846739 207331523 /nfs/dbraw/zinc/33/15/23/207331523.db2.gz HYCNZTGYHODYRH-FEAWRUBTSA-N 1 1 395.543 3.986 1 0 GHAFMO C[C@@H]1[C@H]2C[C@@]34CC[C@@]2(OC1(C)C)[C@@H]1Oc2c5c(ccc2O)C[C@@H]3[N@H+](C)CC[C@@]514 ZINC000027986910 207332672 /nfs/dbraw/zinc/33/26/72/207332672.db2.gz NXPVKARTMAUCTN-SHOIRWLHSA-N 1 1 381.516 3.635 1 0 GHAFMO CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3cccc(O)c3)c3c2nc[nH+]c3N)C1 ZINC000027980643 207333779 /nfs/dbraw/zinc/33/37/79/207333779.db2.gz DDCRNOXQNBDLGB-CQSZACIVSA-N 1 1 395.463 3.568 1 0 GHAFMO c1ccc(C[N@H+]2CC[C@@H]3CN(c4ncnc5oc(-c6ccccc6)nc54)C[C@@H]32)cc1 ZINC000028101053 207334479 /nfs/dbraw/zinc/33/44/79/207334479.db2.gz DAWMYWHZDISQCG-UXHICEINSA-N 1 1 397.482 3.996 1 0 GHAFMO C[C@@H](C(=O)N1CC[NH+](C)CC1)c1ccc2c(c1)SC[C@H]1CCCC[C@@H]1C2=O ZINC000027557215 207326569 /nfs/dbraw/zinc/32/65/69/207326569.db2.gz FOWCXBJBUBERNS-NXHRZFHOSA-N 1 1 386.561 3.659 1 0 GHAFMO Cc1[nH+]ccn1-c1ccc(N2CCC(Oc3cc(F)ccc3Cl)CC2)nn1 ZINC000028655464 207346860 /nfs/dbraw/zinc/34/68/60/207346860.db2.gz RQGUUHCOORYFQE-UHFFFAOYSA-N 1 1 387.846 3.811 1 0 GHAFMO [NH3+]CCNc1nc(NC2CCCCCC2)nc(NC23CC4CC(CC(C4)C2)C3)n1 ZINC000029038904 207353534 /nfs/dbraw/zinc/35/35/34/207353534.db2.gz CODOBMKEYYSKJE-UHFFFAOYSA-N 1 1 399.587 3.758 1 0 GHAFMO C[N@H+]1CCc2c(cccc2NC(=O)c2cc(Br)cc3c2OCC3)C1 ZINC000084690653 208098673 /nfs/dbraw/zinc/09/86/73/208098673.db2.gz GNRFEHGUXDOKAR-UHFFFAOYSA-N 1 1 387.277 3.624 1 0 GHAFMO COc1cc(/C=C/C[N@H+]2CCC[C@H](Nc3ccc4c(c3)OCO4)C2)ccc1O ZINC000015063380 221327415 /nfs/dbraw/zinc/32/74/15/221327415.db2.gz PLGWBVYGQNSTOJ-BWDYHRDRSA-N 1 1 382.460 3.719 1 0 GHAFMO COc1cc(/C=C/C[N@H+]2CCC[C@@H](Nc3ccc4c(c3)OCO4)C2)ccc1O ZINC000015063379 221327982 /nfs/dbraw/zinc/32/79/82/221327982.db2.gz PLGWBVYGQNSTOJ-ROVVAWJSSA-N 1 1 382.460 3.719 1 0 GHAFMO CC(=O)Oc1cc2c(c(Cl)c1OC(C)=O)CC[N@H+](C)C[C@@H]2c1ccccc1 ZINC000027107613 207322809 /nfs/dbraw/zinc/32/28/09/207322809.db2.gz IZAMFSLQLARSMP-GOSISDBHSA-N 1 1 387.863 3.810 1 0 GHAFMO COc1ccc2c3c1O[C@H]1C(=O)C(C)(C)[C@H](C)[C@@H]4[C@@H](C2)[N@H+](CC2CCC2)CC[C@]314 ZINC000027846747 207331288 /nfs/dbraw/zinc/33/12/88/207331288.db2.gz HYCNZTGYHODYRH-XCZZTHQXSA-N 1 1 395.543 3.986 1 0 GHAFMO COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C)[C@H](C)[C@@H]4[C@@H](C2)[N@H+](CC2CCC2)CC[C@]314 ZINC000029237624 207359114 /nfs/dbraw/zinc/35/91/14/207359114.db2.gz KMGMBUQFGRUOOM-WSRZJBSSSA-N 1 1 381.516 3.596 1 0 GHAFMO COc1ccccc1-c1cn2c([nH]1)c1c(nc2=O)CC[N@H+](Cc2ccccc2)C1 ZINC000100928915 208383871 /nfs/dbraw/zinc/38/38/71/208383871.db2.gz ALDSRNNLHXOXMZ-UHFFFAOYSA-N 1 1 386.455 3.669 1 0 GHAFMO O=C(NCCCC[N@H+]1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1 ZINC000013443405 206975296 /nfs/dbraw/zinc/97/52/96/206975296.db2.gz ACSDIWKSDYFXHI-FGZHOGPDSA-N 1 1 393.506 3.570 1 0 GHAFMO O=C1[C@@H]2Oc3c4c(ccc3O)C[C@@H]3[C@H](C[C@@H]1c1ccccc1)[C@@]42CC[N@H+]3C1CC1 ZINC000026831432 207320039 /nfs/dbraw/zinc/32/00/39/207320039.db2.gz MVZKERAUBQBCCU-NDPZIEMXSA-N 1 1 387.479 3.557 1 0 GHAFMO CC[C@@H]1C[N@@H+]2CCc3c([nH]c4cccc(OC)c43)[C@H]2C[C@@H]1/C(=C/OC)C(=O)OC ZINC000029566609 207365471 /nfs/dbraw/zinc/36/54/71/207365471.db2.gz LELBFTMXCIIKKX-LVTAGTOFSA-N 1 1 398.503 3.825 1 0 GHAFMO CC[C@@H]1C[N@H+]2CCc3c([nH]c4cccc(OC)c43)[C@H]2C[C@@H]1/C(=C/OC)C(=O)OC ZINC000029566609 207365477 /nfs/dbraw/zinc/36/54/77/207365477.db2.gz LELBFTMXCIIKKX-LVTAGTOFSA-N 1 1 398.503 3.825 1 0 GHAFMO C[C@@H]1[C@H]([NH+]2CCCC2)Oc2cc3c(cc2[C@@H]1c1ccc2c(c1)OCO2)OCO3 ZINC000031860875 207386425 /nfs/dbraw/zinc/38/64/25/207386425.db2.gz HUHDVMDXIICRPL-QVXRUGPVSA-N 1 1 381.428 3.726 1 0 GHAFMO C[N@H+]1CCc2cc([125I])c(O)cc2[C@@H](c2ccccc2)C1 ZINC000100057812 208371282 /nfs/dbraw/zinc/37/12/82/208371282.db2.gz JGBTWNOVLISURM-QFLNOARHSA-N 1 1 377.242 3.617 1 0 in-vitro GHAFMO O=c1[nH]c2c(c3nc(-c4ccc(Cl)cc4)nn31)C[N@@H+](Cc1ccccc1)CC2 ZINC000013824554 207000467 /nfs/dbraw/zinc/00/04/67/207000467.db2.gz HAMWQFHKHHHQIG-UHFFFAOYSA-N 1 1 391.862 3.709 1 0 GHAFMO O=c1[nH]c2c(c3nc(-c4ccc(Cl)cc4)nn31)C[N@H+](Cc1ccccc1)CC2 ZINC000013824554 207000471 /nfs/dbraw/zinc/00/04/71/207000471.db2.gz HAMWQFHKHHHQIG-UHFFFAOYSA-N 1 1 391.862 3.709 1 0 GHAFMO COc1ccc(Cn2nnnc2[C@H](c2cccs2)[NH+]2CCCCCC2)cc1 ZINC000020098577 207176973 /nfs/dbraw/zinc/17/69/73/207176973.db2.gz NTMIHKNOSOBCRF-IBGZPJMESA-N 1 1 383.521 3.757 3 0 GHAFMO CC(=O)c1cccc(C[N@H+]2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)c1 ZINC000022921744 207266031 /nfs/dbraw/zinc/26/60/31/207266031.db2.gz ZZXASMBCPXBDAW-QFIPXVFZSA-N 1 1 395.522 3.815 3 0 GHAFMO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Br)cc1)[N@H+]2CCCF ZINC000026829583 207318863 /nfs/dbraw/zinc/31/88/63/207318863.db2.gz NXMMKEXYZVPSRX-HZMVEIRTSA-N 1 1 384.289 3.918 1 0 GHAFMO C(C[NH2+]Cc1nnnn1Cc1ccccc1)=C(c1ccccc1)c1ccccc1 ZINC000073163003 208032704 /nfs/dbraw/zinc/03/27/04/208032704.db2.gz XJCINLQQKJQYFL-UHFFFAOYSA-N 1 1 381.483 3.943 1 0 GHAFMO Cc1cccc(C)c1NC(=O)[C@H](c1ccnc2ccccc21)N1CC[NH+](C)CC1 ZINC000095570578 208234636 /nfs/dbraw/zinc/23/46/36/208234636.db2.gz DPUUOFPEJZXVTM-QHCPKHFHSA-N 1 1 388.515 3.779 3 0 GHAFMO C[C@H]1CN(C(=O)c2cn3c4c2cccc4OC[C@H]3C2CCCCC2)CC[N@@H+]1C ZINC000013983273 207005429 /nfs/dbraw/zinc/00/54/29/207005429.db2.gz GQNZJQBYGQAYKX-JXFKEZNVSA-N 1 1 381.520 3.931 1 0 GHAFMO C[C@H]1CN(C(=O)c2cn3c4c2cccc4OC[C@H]3C2CCCCC2)CC[N@H+]1C ZINC000013983273 207005432 /nfs/dbraw/zinc/00/54/32/207005432.db2.gz GQNZJQBYGQAYKX-JXFKEZNVSA-N 1 1 381.520 3.931 1 0 GHAFMO CC[NH+](CC)[C@H]1Oc2cc3c(cc2[C@H](c2cccc(OC)c2O)[C@@H]1C)OCO3 ZINC000017252857 207088593 /nfs/dbraw/zinc/08/85/93/207088593.db2.gz WPDLZCMMCBSTQN-JYYJXNPCSA-N 1 1 385.460 3.958 1 0 GHAFMO Brc1ccc2ccn(CCN3CCC[N@H+]4CCCC[C@@H]4C3)c2c1 ZINC000022939993 207267083 /nfs/dbraw/zinc/26/70/83/207267083.db2.gz QGGWYWMTWPTIQS-GOSISDBHSA-N 1 1 376.342 3.964 1 0 GHAFMO Clc1cc2c(cc1C[NH2+][C@@H]1CCCc3c1cnn3-c1ccccn1)OCO2 ZINC000015064021 208037162 /nfs/dbraw/zinc/03/71/62/208037162.db2.gz CQNWTJYEOOITMW-MRXNPFEDSA-N 1 1 382.851 3.817 1 0 GHAFMO Cc1cc(NC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)ccc1Cl ZINC000098085130 208367580 /nfs/dbraw/zinc/36/75/80/208367580.db2.gz UKXNMDLQRITAQU-UHFFFAOYSA-N 1 1 386.883 3.680 1 0 GHAFMO Cc1cccc(Cl)c1Nc1nc2ccc(N3CC[NH2+]CC3)cc2n2cncc12 ZINC000013860323 207002287 /nfs/dbraw/zinc/00/22/87/207002287.db2.gz YRKWUGDRKCJCON-UHFFFAOYSA-N 1 1 392.894 3.998 1 0 GHAFMO Cc1ccc(N2CC[C@@H](NC(=O)Nc3ccccc3Br)C2)[nH+]c1 ZINC000014974004 207036891 /nfs/dbraw/zinc/03/68/91/207036891.db2.gz MSVKDRHEWVZYBQ-CYBMUJFWSA-N 1 1 375.270 3.553 1 0 GHAFMO CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC[C@@H](O)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000019770982 207160369 /nfs/dbraw/zinc/16/03/69/207160369.db2.gz BJWLIQNCLGRWFV-XGAJZPNHSA-N 1 1 388.596 3.643 1 0 GHAFMO CC(=O)Oc1cc2c(c(Cl)c1OC(C)=O)CC[N@H+](C)C[C@H]2c1ccccc1 ZINC000027107617 207322713 /nfs/dbraw/zinc/32/27/13/207322713.db2.gz IZAMFSLQLARSMP-SFHVURJKSA-N 1 1 387.863 3.810 1 0 GHAFMO Cc1ccc(NC(=O)c2nc(N3CCC[N@H+](C)CC3)ccc2Cl)cc1F ZINC000084687972 208095425 /nfs/dbraw/zinc/09/54/25/208095425.db2.gz JSGJLMNESNGBCA-UHFFFAOYSA-N 1 1 376.863 3.577 1 0 GHAFMO CCOc1cc(Cc2c[nH+]c(N)nc2N)ccc1OCCCc1ccccc1 ZINC000013532888 206295387 /nfs/dbraw/zinc/29/53/87/206295387.db2.gz OHQPQKOHTUXQLT-UHFFFAOYSA-N 1 1 378.476 3.642 1 0 GHAFMO COc1cccc2c1C[C@H]1CCC[N@@H+](C/C=C/I)[C@@H]1C2 ZINC000027416663 207325601 /nfs/dbraw/zinc/32/56/01/207325601.db2.gz FPZPTCIPFUOBLF-YIWFVGIGSA-N 1 1 383.273 3.823 1 0 GHAFMO COCCS(=O)(=O)c1ccc(-c2ccc(CC[N@H+]3CCC[C@H]3C)cc2)cc1 ZINC000073222466 222269210 /nfs/dbraw/zinc/26/92/10/222269210.db2.gz PTAZTAQXCREXPY-GOSISDBHSA-N 1 1 387.545 3.801 1 0 GHAFMO COc1ccc(Cn2nnnc2[C@@H](c2cccs2)[NH+]2CCCCCC2)cc1 ZINC000020098579 207176937 /nfs/dbraw/zinc/17/69/37/207176937.db2.gz NTMIHKNOSOBCRF-LJQANCHMSA-N 1 1 383.521 3.757 3 0 GHAFMO O=C(C[C@H]1CCC[N@H+]2CCCC[C@@H]12)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000026821117 207319604 /nfs/dbraw/zinc/31/96/04/207319604.db2.gz HCDKOXNCGOEUPF-APWZRJJASA-N 1 1 390.487 3.967 1 0 GHAFMO Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)C[NH+](C)C)nc2n1 ZINC000027332018 207323565 /nfs/dbraw/zinc/32/35/65/207323565.db2.gz CITAIZSAQSFIRW-UHFFFAOYSA-N 1 1 390.274 3.807 1 0 GHAFMO CC[N@@H+]1CC[C@@H](n2cc(S(=O)(=O)c3cccc(Cl)c3)c3cccnc32)C1 ZINC000028862254 207349610 /nfs/dbraw/zinc/34/96/10/207349610.db2.gz FHAUPUNSUCKXJY-OAHLLOKOSA-N 1 1 389.908 3.789 1 0 GHAFMO CC[N@H+]1CC[C@@H](n2cc(S(=O)(=O)c3cccc(Cl)c3)c3cccnc32)C1 ZINC000028862254 207349614 /nfs/dbraw/zinc/34/96/14/207349614.db2.gz FHAUPUNSUCKXJY-OAHLLOKOSA-N 1 1 389.908 3.789 1 0 GHAFMO COCc1ccc2n1C[C@@H](N1CC[NH+](C)CC1)c1cc(Cl)ccc1S2 ZINC000022930411 207265267 /nfs/dbraw/zinc/26/52/67/207265267.db2.gz AHDOWCJMWQLFRW-QGZVFWFLSA-N 1 1 377.941 3.741 1 0 GHAFMO CCn1cc2c(n1)Nc1cc(Cl)c(Cl)cc1N=C2N1CC[NH+](C)CC1 ZINC000026574882 207315643 /nfs/dbraw/zinc/31/56/43/207315643.db2.gz HCQLXDPSICPBJU-UHFFFAOYSA-N 1 1 379.295 3.593 1 0 GHAFMO Cc1cc(C)n2c(c1)nc(C)c(CC[N@@H+]1CCc3oc4ccccc4c3C1)c2=O ZINC000027858298 207332495 /nfs/dbraw/zinc/33/24/95/207332495.db2.gz GICQFAWDMCTLDM-UHFFFAOYSA-N 1 1 387.483 3.967 1 0 GHAFMO Cc1cc(C)n2c(c1)nc(C)c(CC[N@H+]1CCc3oc4ccccc4c3C1)c2=O ZINC000027858298 207332498 /nfs/dbraw/zinc/33/24/98/207332498.db2.gz GICQFAWDMCTLDM-UHFFFAOYSA-N 1 1 387.483 3.967 1 0 GHAFMO CC[C@]12C=C[C@@H](CC(C)=O)[N@H+]3CC[C@@]4(c5ccccc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000084615661 208092633 /nfs/dbraw/zinc/09/26/33/208092633.db2.gz JRXQFQWABJSNMW-GRYKHCQJSA-N 1 1 392.499 3.569 1 0 GHAFMO Cc1ccc2c(c1)C[N@@H+](CCNC(=O)CCc1c[nH]c3ccccc13)C[C@H](C)O2 ZINC000014999073 210142689 /nfs/dbraw/zinc/14/26/89/210142689.db2.gz VQUNGJBCZKICGX-SFHVURJKSA-N 1 1 391.515 3.808 1 0 GHAFMO Cc1ccc2c(c1)C[N@H+](CCNC(=O)CCc1c[nH]c3ccccc13)C[C@H](C)O2 ZINC000014999073 210142694 /nfs/dbraw/zinc/14/26/94/210142694.db2.gz VQUNGJBCZKICGX-SFHVURJKSA-N 1 1 391.515 3.808 1 0 GHAFMO CCCCN(CCCC)C1=[NH+]c2ccccc2-n2c(nnc2C(=O)OCC)C1 ZINC000001856418 209341426 /nfs/dbraw/zinc/34/14/26/209341426.db2.gz LNAVGQKMJZTDOT-UHFFFAOYSA-N 1 1 383.496 3.932 1 0 GHAFMO CC1(C)c2ccccc2[C@H](c2ccc(NC(=O)C[NH+]3CCCCC3)cc2)NC1=O ZINC000033823682 209245136 /nfs/dbraw/zinc/24/51/36/209245136.db2.gz HOQLGIUIKZYHCD-QFIPXVFZSA-N 1 1 391.515 3.608 1 0 GHAFMO COc1cc2c(cc1OC)[C@H]1CCc3cc(OC)c(OC)c(OC)c3[C@@H](C2)[N@@H+]1C ZINC000084652325 211172235 /nfs/dbraw/zinc/17/22/35/211172235.db2.gz OTAWNKSAWJUZRE-IAGOWNOFSA-N 1 1 399.487 3.946 1 0 GHAFMO COc1cc2c(cc1OC)[C@H]1CCc3cc(OC)c(OC)c(OC)c3[C@@H](C2)[N@H+]1C ZINC000084652325 211172242 /nfs/dbraw/zinc/17/22/42/211172242.db2.gz OTAWNKSAWJUZRE-IAGOWNOFSA-N 1 1 399.487 3.946 1 0 GHAFMO Fc1ccc(-c2ncn(CC[NH+]3CCOCC3)c2-c2ccc3n[nH]cc3c2)cc1 ZINC000063298065 210934890 /nfs/dbraw/zinc/93/48/90/210934890.db2.gz RVPSPMYVDLPRIK-UHFFFAOYSA-N 1 1 391.450 3.565 1 0 GHAFMO CC[C@@H]1C[N@@H+]2CCc3c([nH]c4cccc(OC)c43)[C@H]2C[C@H]1/C(=C/OC)C(=O)OC ZINC000238763370 209213060 /nfs/dbraw/zinc/21/30/60/209213060.db2.gz LELBFTMXCIIKKX-YXRDEOGLSA-N 1 1 398.503 3.825 1 0 GHAFMO CC[C@@H]1C[N@H+]2CCc3c([nH]c4cccc(OC)c43)[C@H]2C[C@H]1/C(=C/OC)C(=O)OC ZINC000238763370 209213063 /nfs/dbraw/zinc/21/30/63/209213063.db2.gz LELBFTMXCIIKKX-YXRDEOGLSA-N 1 1 398.503 3.825 1 0 GHAFMO Nc1nccc(-c2nc(C3CC[NH2+]CC3)[nH]c2-c2cccc(C(F)(F)F)c2)n1 ZINC000004617900 581098400 /nfs/dbraw/zinc/09/84/00/581098400.db2.gz CZEBZOHAXRSHBJ-UHFFFAOYSA-N 1 1 388.397 3.602 1 0 GHAFMO COc1cc2c(cc1OC)[C@@H]1C[C@H](OC)c3c4c(ccc3[C@H]1[N@H+](C)CC2)OCO4 ZINC000070454108 291133242 /nfs/dbraw/zinc/13/32/42/291133242.db2.gz GQSAHKOBBMFTKF-XUEUYAKLSA-N 1 1 397.471 3.837 1 0 biogenic,in-vitro GHAFMO COc1cc2c(cc1OC)[C@@H]1C[C@H](OC)c3c4c(ccc3[C@H]1[N@@H+](C)CC2)OCO4 ZINC000070454108 291133245 /nfs/dbraw/zinc/13/32/45/291133245.db2.gz GQSAHKOBBMFTKF-XUEUYAKLSA-N 1 1 397.471 3.837 1 0 biogenic,in-vitro GHAFMO Cc1n[nH]c(C)c1C[N@H+](C)Cc1ccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)cc1 ZINC000023311838 209175975 /nfs/dbraw/zinc/17/59/75/209175975.db2.gz UTQVJRVNJWBIQY-UHFFFAOYSA-N 1 1 391.397 3.840 1 0 GHAFMO CCn1c2ccccc2n([C@@H]2CC[N@@H+](C[C@@H]3CCCCC3(C)C)C[C@H]2CO)c1=O ZINC000096903206 211351355 /nfs/dbraw/zinc/35/13/55/211351355.db2.gz YQLKPNPSGRHTHH-SLFFLAALSA-N 1 1 399.579 3.895 1 0 GHAFMO CC(C)c1[nH+]ccn1Cc1cc(C(=O)N2CCCC[C@H]2c2cccnc2)[nH]n1 ZINC000015075316 211126594 /nfs/dbraw/zinc/12/65/94/211126594.db2.gz MKRARBWRGLPXMY-IBGZPJMESA-N 1 1 378.480 3.540 1 0 GHAFMO C[NH+]1CCC(c2n[nH]c3ccc(S(=O)(=O)c4cccc(Cl)c4)cc32)CC1 ZINC000071294393 211044026 /nfs/dbraw/zinc/04/40/26/211044026.db2.gz PBVKHJUVAZGVFV-UHFFFAOYSA-N 1 1 389.908 3.858 1 0 GHAFMO CCOc1ccc2nc(CN3CC[N@H+](C4CCCCC4)[C@@H](CCO)C3)ccc2c1 ZINC000020598625 210350011 /nfs/dbraw/zinc/35/00/11/210350011.db2.gz YBZCGBRNKJHPAM-QFIPXVFZSA-N 1 1 397.563 3.835 1 0 GHAFMO CCC(=O)NC1CC[NH+]([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072102398 222205572 /nfs/dbraw/zinc/20/55/72/222205572.db2.gz YJEHPTKSEHMAKX-LJQANCHMSA-N 1 1 392.425 3.575 1 0 GHAFMO CC(C)c1ccccc1N1CC[NH+](Cc2ccc(CN3CCCC3=O)n2C)CC1 ZINC000013449333 210060543 /nfs/dbraw/zinc/06/05/43/210060543.db2.gz ARSYJYRZNBRPGH-UHFFFAOYSA-N 1 1 394.563 3.593 1 0 GHAFMO CNc1cc(OC)c(C(=O)N[C@H]2C[N@@H+](Cc3ccccc3)C[C@H]2C)cc1Cl ZINC000013553236 210066955 /nfs/dbraw/zinc/06/69/55/210066955.db2.gz DCJWAUUNGWWIFD-KUHUBIRLSA-N 1 1 387.911 3.641 1 0 GHAFMO C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)[N@@H+]1CC[C@@H](c2ccccc2)C1 ZINC000095573476 211279404 /nfs/dbraw/zinc/27/94/04/211279404.db2.gz DXZBQYCXLSGSRO-NVXWUHKLSA-N 1 1 377.492 3.785 1 0 GHAFMO C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)[N@H+]1CC[C@@H](c2ccccc2)C1 ZINC000095573476 211279411 /nfs/dbraw/zinc/27/94/11/211279411.db2.gz DXZBQYCXLSGSRO-NVXWUHKLSA-N 1 1 377.492 3.785 1 0 GHAFMO O=C(C[C@@H]1CC[N@@H+](CCOc2cccc3c2OCCO3)C1)c1ccc(F)cc1 ZINC000003823479 560189833 /nfs/dbraw/zinc/18/98/33/560189833.db2.gz DXBFVLGYPFUTEZ-INIZCTEOSA-N 1 1 385.435 3.571 1 0 in-vitro GHAFMO O=C(c1ccc(Cl)cn1)N1CCN(c2cc[nH+]c3cc(Cl)ccc32)CC1 ZINC000072178034 136167397 /nfs/dbraw/zinc/16/73/97/136167397.db2.gz KZOPIPCHIZYESA-UHFFFAOYSA-N 1 1 387.270 3.899 1 0 GHAFMO O=C(C[C@H]1CC[N@@H+](CCOc2cccc3c2OCCO3)C1)c1ccc(F)cc1 ZINC000000600676 560178474 /nfs/dbraw/zinc/17/84/74/560178474.db2.gz DXBFVLGYPFUTEZ-MRXNPFEDSA-N 1 1 385.435 3.571 1 0 in-vitro GHAFMO COC(=O)C[C@H]1C[C@H]2C[C@@H]1C[N@H+]2CCOc1ccc(Cc2ccccc2)cc1 ZINC000027076513 581097677 /nfs/dbraw/zinc/09/76/77/581097677.db2.gz TVCGRKCLHRKUMS-VSKRKVRLSA-N 1 1 379.500 3.930 1 0 GHAFMO O=C(n1nnc2ccccc21)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000095576152 211278736 /nfs/dbraw/zinc/27/87/36/211278736.db2.gz XOZPAZLUHXWSDR-UHFFFAOYSA-N 1 1 397.482 3.807 1 0 GHAFMO COc1cccc(C[N@H+]2C[C@@H]3CCC[NH+]4CCC[C@H]([C@H]2CCCC(=O)[O-])[C@H]34)c1 ZINC000072113424 211069185 /nfs/dbraw/zinc/06/91/85/211069185.db2.gz RBBTWDDDJVXIGD-NQAVQENRSA-N 1 1 386.536 3.625 1 0 GHAFMO COc1cccc(C[NH+]2C[C@@H]3CCC[N@@H+]4CCC[C@H]([C@H]2CCCC(=O)[O-])[C@H]34)c1 ZINC000072113424 211069190 /nfs/dbraw/zinc/06/91/90/211069190.db2.gz RBBTWDDDJVXIGD-NQAVQENRSA-N 1 1 386.536 3.625 1 0 GHAFMO COc1cccc(C[NH+]2C[C@@H]3CCC[N@H+]4CCC[C@H]([C@H]2CCCC(=O)[O-])[C@H]34)c1 ZINC000072113424 211069191 /nfs/dbraw/zinc/06/91/91/211069191.db2.gz RBBTWDDDJVXIGD-NQAVQENRSA-N 1 1 386.536 3.625 1 0 GHAFMO COc1cc(N(C)C)c(Cl)cc1C(=O)N[C@@H]1CC[N@H+](C2CCCCC2)C1 ZINC000028236119 210523167 /nfs/dbraw/zinc/52/31/67/210523167.db2.gz ZJWBHBCFPVBQAE-CQSZACIVSA-N 1 1 379.932 3.551 1 0 GHAFMO O=C(c1ccc2c(c1)OCO2)[C@@H]1CCC[N@@H+](Cc2cccn2-c2cccnc2)C1 ZINC000011668113 221119716 /nfs/dbraw/zinc/11/97/16/221119716.db2.gz GIHCCPWCSBOWPR-GOSISDBHSA-N 1 1 389.455 3.696 3 0 GHAFMO O=c1nc2c(c3[nH]c(-c4cc(F)ccc4F)cn31)C[N@@H+](Cc1ccccc1)CC2 ZINC000013492022 210063609 /nfs/dbraw/zinc/06/36/09/210063609.db2.gz IJEIUAOJSNXXSC-UHFFFAOYSA-N 1 1 392.409 3.938 1 0 GHAFMO C[N@@H+]1[C@@H]2CC[C@H]1CC(OC(=O)c1cc(=O)n(-c3ccccc3)c3ccccc13)C2 ZINC000013731398 210087014 /nfs/dbraw/zinc/08/70/14/210087014.db2.gz KVZMEHFWYSSLSJ-DFNIBXOVSA-N 1 1 388.467 3.773 1 0 GHAFMO CC(C)CCn1c(=O)cc(C(=O)OC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c2ccccc21 ZINC000013731385 210086262 /nfs/dbraw/zinc/08/62/62/210086262.db2.gz HHJYVRDQZKTSRP-JWTNVVGKSA-N 1 1 382.504 3.830 1 0 GHAFMO Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(c1)nnc2C(C)(C)[NH+](C)C ZINC000084732971 211174356 /nfs/dbraw/zinc/17/43/56/211174356.db2.gz UEPHCZUDCIWXFU-UHFFFAOYSA-N 1 1 395.482 3.533 1 0 GHAFMO Cn1nc2c(c1-c1ccccc1)C(N1CC[NH+](C)CC1)=Nc1cc(F)ccc1N2 ZINC000026573922 210501703 /nfs/dbraw/zinc/50/17/03/210501703.db2.gz WRBPSBMXXGKKNA-UHFFFAOYSA-N 1 1 390.466 3.609 1 0 GHAFMO C[N@H+]1CCC[C@@H]1CCN1c2ccc(NC(=N)c3cccs3)cc2CCC1=O ZINC000073159842 536370221 /nfs/dbraw/zinc/37/02/21/536370221.db2.gz HCUBLNYMRSOIMI-QGZVFWFLSA-N 1 1 382.533 3.949 1 0 GHAFMO COc1ccc(-c2cn3c([nH]2)c2c(nc3=O)CC[N@H+](Cc3ccccc3)C2)cc1 ZINC000100928914 211395229 /nfs/dbraw/zinc/39/52/29/211395229.db2.gz BSEOVPIAKAXQST-UHFFFAOYSA-N 1 1 386.455 3.669 1 0 GHAFMO O=c1[nH]c2ccc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)cc2s1 ZINC000013745236 210088689 /nfs/dbraw/zinc/08/86/89/210088689.db2.gz YNDNMVPWTKFLHF-UHFFFAOYSA-N 1 1 396.541 3.564 1 0 GHAFMO C[C@H](c1ccnc(Cl)c1)[N@@H+]1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2 ZINC000101366447 211399218 /nfs/dbraw/zinc/39/92/18/211399218.db2.gz COVZSEBDZICBKI-UEILYKACSA-N 1 1 385.895 3.969 1 0 GHAFMO C[N@H+]1C[C@@H](c2ccccc2)[C@@]2(Cc3ccccc3C2=O)[C@]12c1ccccc1NC2=O ZINC000040403017 210787378 /nfs/dbraw/zinc/78/73/78/210787378.db2.gz CCPZAKCDKIRHMX-RMUDUWAUSA-N 1 1 394.474 3.989 1 0 GHAFMO c1[nH]c2ccc(-n3cnnc3)cc2c1CC[N@@H+]1CC[C@@H](CNc2ccccc2)C1 ZINC000013794083 210089368 /nfs/dbraw/zinc/08/93/68/210089368.db2.gz YGBXQZILZULTOD-SFHVURJKSA-N 1 1 386.503 3.725 1 0 GHAFMO C[C@@H]1[C@@H]2Cc3ccc(NS(C)(=O)=O)cc3[C@@]1(C)CC[N@H+]2Cc1ccccc1 ZINC000013742442 210087947 /nfs/dbraw/zinc/08/79/47/210087947.db2.gz PBEYSGZDOQLDOT-XGRCMKMKSA-N 1 1 384.545 3.783 1 0 GHAFMO COc1ccc(S(=O)(=O)Nc2ccc3[nH]cc(C[C@H]4CCC[N@H+]4C)c3c2)cc1 ZINC000013607575 210072888 /nfs/dbraw/zinc/07/28/88/210072888.db2.gz YWZXVSGZOKGKHU-QGZVFWFLSA-N 1 1 399.516 3.614 1 0 GHAFMO COC(=O)c1ccc2c(c1)c1c(n2CCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CCCC1 ZINC000073169233 211125739 /nfs/dbraw/zinc/12/57/39/211125739.db2.gz GGDCVBKOCBRZDT-CALCHBBNSA-N 1 1 384.520 3.806 1 0 GHAFMO C[NH+]1CC(N2CCc3cc(-n4ccc(-c5ccc(Cl)cc5)cc4=O)ccc32)C1 ZINC000068197258 211032658 /nfs/dbraw/zinc/03/26/58/211032658.db2.gz MFWGGNQVVILSFU-UHFFFAOYSA-N 1 1 391.902 3.834 1 0 GHAFMO CCn1c2ccccc2n([C@@H]2CC[N@@H+](C[C@@H]3CCCC3(C)C)C[C@H]2CO)c1=O ZINC000096903797 211350786 /nfs/dbraw/zinc/35/07/86/211350786.db2.gz UXYGPRAESTZYCT-GBESFXJTSA-N 1 1 385.552 3.505 1 0 GHAFMO CC(C)n1nc2c(cc1=O)CCc1cc(OCCC[N@H+]3CCC[C@H]3C)ccc1-2 ZINC000084670939 211172676 /nfs/dbraw/zinc/17/26/76/211172676.db2.gz AZBGZTWRYFLSNW-QGZVFWFLSA-N 1 1 381.520 3.843 1 0 GHAFMO OC[C@H]1[C@H]2CN(Cc3ccccc3)[C@H](c3ccccc3)[C@H]2[C@@H]1[NH+]1CCCCC1 ZINC000084671463 211172010 /nfs/dbraw/zinc/17/20/10/211172010.db2.gz ZYXIICVCCTVXCC-ZLOLNMDISA-N 1 1 376.544 3.953 1 0 GHAFMO c1n[nH]cc1-c1ccc2c(c1)[nH]nc2-c1cc2cc(C[NH+]3CCOCC3)ccc2[nH]1 ZINC000014949241 210130694 /nfs/dbraw/zinc/13/06/94/210130694.db2.gz SYNHRWSDSNIWGA-UHFFFAOYSA-N 1 1 398.470 3.934 1 0 GHAFMO CNc1cc(OC)c(C(=O)N[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2C)cc1Cl ZINC000013553232 210066472 /nfs/dbraw/zinc/06/64/72/210066472.db2.gz DCJWAUUNGWWIFD-LIRRHRJNSA-N 1 1 387.911 3.641 1 0 GHAFMO Cc1cc(-c2cccn([C@H](C[N@H+]3CC[C@@H](O)C3)c3ccccc3)c2=O)ccc1F ZINC000013488480 210063065 /nfs/dbraw/zinc/06/30/65/210063065.db2.gz UNBJJYRROPIINM-NFBKMPQASA-N 1 1 392.474 3.619 1 0 GHAFMO CC(C)c1[nH+]ccn1Cc1cc(C(=O)N2CCCC[C@@H]2c2cccnc2)[nH]n1 ZINC000015075315 211126837 /nfs/dbraw/zinc/12/68/37/211126837.db2.gz MKRARBWRGLPXMY-LJQANCHMSA-N 1 1 378.480 3.540 1 0 GHAFMO C[N@@H+]1[C@@H]2CC[C@H]1CC(NC(=O)c1cc(Br)cc3c1OC(C)(C)C3)C2 ZINC000026851392 210508446 /nfs/dbraw/zinc/50/84/46/210508446.db2.gz CWHVCCHEMCLKMB-GOOCMWNKSA-N 1 1 393.325 3.518 1 0 GHAFMO COc1cc2[nH+]c(N3CCc4c(ccc5ccccc54)C3)nc(N)c2cc1OC ZINC000000601652 209250471 /nfs/dbraw/zinc/25/04/71/209250471.db2.gz DSUCOQWPXQJBBD-UHFFFAOYSA-N 1 1 386.455 3.945 1 0 GHAFMO OCC[NH+]1CCN(CCCCOc2ccccc2/C=C/c2ccccc2)CC1 ZINC000027714152 209244848 /nfs/dbraw/zinc/24/48/48/209244848.db2.gz LGJMBQFUNZJGCW-OUKQBFOZSA-N 1 1 380.532 3.626 1 0 GHAFMO CC(C)(C)n1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c2cccnc21 ZINC000072322936 211089459 /nfs/dbraw/zinc/08/94/59/211089459.db2.gz DZAYVIPDDOCWDA-UHFFFAOYSA-N 1 1 376.504 3.749 2 0 GHAFMO CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000019770979 210295195 /nfs/dbraw/zinc/29/51/95/210295195.db2.gz BJWLIQNCLGRWFV-KAMZKSLDSA-N 1 1 388.596 3.643 1 0 GHAFMO COc1cc(-c2n[nH]cc2C[N@@H+]2CCc3sccc3C2)cc(OC)c1OC ZINC000013593583 221275968 /nfs/dbraw/zinc/27/59/68/221275968.db2.gz XXXPNQLUSYOHPT-UHFFFAOYSA-N 1 1 385.489 3.722 3 0 GHAFMO COc1cc(-c2n[nH]cc2C[N@H+]2CCc3sccc3C2)cc(OC)c1OC ZINC000013593583 221275973 /nfs/dbraw/zinc/27/59/73/221275973.db2.gz XXXPNQLUSYOHPT-UHFFFAOYSA-N 1 1 385.489 3.722 3 0 GHAFMO OCC[NH+]1CCN(C2=Nc3ccc(Cl)cc3CC=C2c2ccccc2)CC1 ZINC000053045596 222008039 /nfs/dbraw/zinc/00/80/39/222008039.db2.gz BDUGRBVOJXYJOL-UHFFFAOYSA-N 1 1 381.907 3.620 1 0 GHAFMO COc1c(OCC2CC2)cc2c3c1-c1cc4c(cc1C[C@@H]3[N@@H+](C)CC2)OCO4 ZINC000072118283 222207583 /nfs/dbraw/zinc/20/75/83/222207583.db2.gz YTUNBRIKVNISRV-KRWDZBQOSA-N 1 1 379.456 3.965 1 0 GHAFMO COc1c(OCC2CC2)cc2c3c1-c1cc4c(cc1C[C@@H]3[N@H+](C)CC2)OCO4 ZINC000072118283 222207584 /nfs/dbraw/zinc/20/75/84/222207584.db2.gz YTUNBRIKVNISRV-KRWDZBQOSA-N 1 1 379.456 3.965 1 0 GHAFMO C[C@H](c1ccccc1)[N@@H+]1CCc2nc(=O)n3cc(-c4ccccc4F)[nH]c3c2C1 ZINC000000604785 212164654 /nfs/dbraw/zinc/16/46/54/212164654.db2.gz JSMICUILTXDMCV-OAHLLOKOSA-N 1 1 388.446 3.948 1 0 GHAFMO C[C@H](c1ccccc1)[N@H+]1CCc2nc(=O)n3cc(-c4ccccc4F)[nH]c3c2C1 ZINC000000604785 212164657 /nfs/dbraw/zinc/16/46/57/212164657.db2.gz JSMICUILTXDMCV-OAHLLOKOSA-N 1 1 388.446 3.948 1 0 GHAFMO COc1cc(C[N@@H+]2CCC[C@@H](Nc3ccc4c(c3)OCO4)C2)c(Cl)cc1O ZINC000011821601 221129490 /nfs/dbraw/zinc/12/94/90/221129490.db2.gz RRJFZHJVYOPELD-OAHLLOKOSA-N 1 1 390.867 3.859 1 0 GHAFMO COc1cc(C[N@H+]2CCC[C@@H](Nc3ccc4c(c3)OCO4)C2)c(Cl)cc1O ZINC000011821601 221129492 /nfs/dbraw/zinc/12/94/92/221129492.db2.gz RRJFZHJVYOPELD-OAHLLOKOSA-N 1 1 390.867 3.859 1 0 GHAFMO COc1cccc2c(=O)[nH]c(CCC[N@@H+]3CC=C(c4ccccc4)CC3)nc12 ZINC000013581558 221275916 /nfs/dbraw/zinc/27/59/16/221275916.db2.gz NIJHFZZPGQHQSK-UHFFFAOYSA-N 1 1 375.472 3.654 1 0 GHAFMO CC[NH+]1CCN(c2cc3nc(C(=O)[C@@]4(C)CC[C@@](C)(O)CC4)[nH]c3cc2C)CC1 ZINC000101790837 136189971 /nfs/dbraw/zinc/18/99/71/136189971.db2.gz VFJSIUCAFBFZLS-YHBQERECSA-N 1 1 398.551 3.527 1 0 GHAFMO Cc1[nH]nc2nc3c(C)cc(OC(F)(F)F)cc3c(C[N@H+]3CCCOCC3)c12 ZINC000073164499 222267328 /nfs/dbraw/zinc/26/73/28/222267328.db2.gz PAXNYXPPEYOVCJ-UHFFFAOYSA-N 1 1 394.397 3.849 1 0 GHAFMO Cn1ccnc1C[NH+]1CCC2(CC1)c1ccccc1N(c1cccs1)C2=O ZINC000084655197 222319278 /nfs/dbraw/zinc/31/92/78/222319278.db2.gz KFABNFBCYRHTEI-UHFFFAOYSA-N 1 1 378.501 3.694 1 0 GHAFMO CC[C@@H](C)Nc1ccc[nH+]c1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000006411769 212147344 /nfs/dbraw/zinc/14/73/44/212147344.db2.gz FNOGUIRRCQITHA-MRXNPFEDSA-N 1 1 377.492 3.736 1 0 GHAFMO C[C@H]1[C@H]([NH+]2CCCC2)Oc2cc3c(cc2[C@@H]1c1ccc2c(c1)OCO2)OCO3 ZINC000016958571 221374526 /nfs/dbraw/zinc/37/45/26/221374526.db2.gz HUHDVMDXIICRPL-BGUDKVOASA-N 1 1 381.428 3.726 1 0 GHAFMO CN1CCN2c3c(cccc31)[C@@H]1C[N@H+](CCCOc3ccc(F)cc3)CC[C@@H]12 ZINC000140847104 136193063 /nfs/dbraw/zinc/19/30/63/136193063.db2.gz HQQJXCPFCHRCKP-SFTDATJTSA-N 1 1 381.495 3.723 1 0 GHAFMO Cc1cc(C2CC[NH+](Cc3nc4ccccc4n3C)CC2)nc(N2CCCC2)n1 ZINC000071316809 222180090 /nfs/dbraw/zinc/18/00/90/222180090.db2.gz GXBOKAUMNGPGAR-UHFFFAOYSA-N 1 1 390.535 3.652 1 0 GHAFMO CC[C@H]1C[N@H+](C)CCc2c3ccccc3[nH]c2C(=O)C[C@@H]1C(=COC)C(=O)OC ZINC000012726419 221221487 /nfs/dbraw/zinc/22/14/87/221221487.db2.gz PLKPNFFPTRHEAE-XNCQJHNMSA-N 1 1 398.503 3.574 3 0 GHAFMO CC[C@H]1C[N@@H+](C)CCc2c3ccccc3[nH]c2C(=O)C[C@@H]1C(=COC)C(=O)OC ZINC000012726419 221221491 /nfs/dbraw/zinc/22/14/91/221221491.db2.gz PLKPNFFPTRHEAE-XNCQJHNMSA-N 1 1 398.503 3.574 3 0 GHAFMO Cn1cc(C[N@H+]2CCCC[C@@H]2c2ccccn2)c(-c2ccc3c(c2)OCCO3)n1 ZINC000013594176 221275500 /nfs/dbraw/zinc/27/55/00/221275500.db2.gz TUIHDUCFYHNNOB-HXUWFJFHSA-N 1 1 390.487 3.981 3 0 GHAFMO CC(C)c1ccc(N2CC[NH+](CCN3C(=O)CC4(CCCC4)CC3=O)CC2)cc1 ZINC000013560127 221272666 /nfs/dbraw/zinc/27/26/66/221272666.db2.gz NNSHUVXTTHWUKK-UHFFFAOYSA-N 1 1 397.563 3.641 1 0 GHAFMO Oc1cccc2c1CC[C@@H]1[C@@H]2CCC[N@H+]1CCN1CCN(c2ccccc2)CC1 ZINC000040847308 132408447 /nfs/dbraw/zinc/40/84/47/132408447.db2.gz QQRPTUXXSDJYLW-ISKFKSNPSA-N 1 1 391.559 3.709 1 0 GHAFMO COc1ccc(C[C@@H]2c3c(cc(OC)c(OC)c3OC)CC[N@@H+]2C)cc1OC ZINC000001629483 212252939 /nfs/dbraw/zinc/25/29/39/212252939.db2.gz LLALSPNIDWQWQM-MRXNPFEDSA-N 1 1 387.476 3.501 1 0 GHAFMO COc1ccccc1NC(=O)C[NH+]1CCC(n2c(C)nc3cc(F)ccc32)CC1 ZINC000001380384 212239491 /nfs/dbraw/zinc/23/94/91/212239491.db2.gz MNAIGPDCLNXHFZ-UHFFFAOYSA-N 1 1 396.466 3.768 3 0 GHAFMO C[N@@H+]1CC(=Cc2cccc(F)c2)C2=NC(=S)N[C@@H](c3cccc(F)c3)C2C1 ZINC000071331611 222181775 /nfs/dbraw/zinc/18/17/75/222181775.db2.gz AIFMYGDACNSYFV-UCSSQIFYSA-N 1 1 383.467 3.767 1 0 GHAFMO CCn1c2cc[nH+]cc2c2cc(C(=O)c3ccc(S(C)(=O)=O)cc3)ccc21 ZINC000071329157 222182380 /nfs/dbraw/zinc/18/23/80/222182380.db2.gz KVCNCAUKDLMKRX-UHFFFAOYSA-N 1 1 378.453 3.844 1 0 GHAFMO CCOc1ccccc1C(=O)NCC1([NH+]2CCN(C3CCC3)CC2)CCCCC1 ZINC000072179663 222216269 /nfs/dbraw/zinc/21/62/69/222216269.db2.gz GKHQMAHQZSEGLJ-UHFFFAOYSA-N 1 1 399.579 3.688 1 0 GHAFMO COC(=O)c1ccc2c(c1)c1ccccc1n2CCC[N@@H+]1C[C@@H](C)N[C@@H](C)C1 ZINC000073168496 222268119 /nfs/dbraw/zinc/26/81/19/222268119.db2.gz PLCPIONQGWZZMJ-CALCHBBNSA-N 1 1 379.504 3.653 1 0 GHAFMO COC(=O)c1ccc2c(c1)c1ccccc1n2CCCN1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000073168496 222268123 /nfs/dbraw/zinc/26/81/23/222268123.db2.gz PLCPIONQGWZZMJ-CALCHBBNSA-N 1 1 379.504 3.653 1 0 GHAFMO C[C@]1(C(=O)NCc2cccc(C(F)(F)F)c2)CC[N@H+]1C1Cc2ccccc2C1 ZINC000061905955 222062453 /nfs/dbraw/zinc/06/24/53/222062453.db2.gz UCJYGZPNIYKGHO-OAQYLSRUSA-N 1 1 388.433 3.953 3 0 GHAFMO COc1ccc([C@@H]2C=CC[N@H+]3CCC[C@H]3C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000061945343 222064265 /nfs/dbraw/zinc/06/42/65/222064265.db2.gz XLLUCHJCSZUKEM-VXKWHMMOSA-N 1 1 380.463 3.938 3 0 GHAFMO C[C@@]1(C(=O)NCc2ccc(C(F)(F)F)cc2)CC[N@H+]1C1Cc2ccccc2C1 ZINC000061927168 222064337 /nfs/dbraw/zinc/06/43/37/222064337.db2.gz ONPGKBNTQCOKIP-NRFANRHFSA-N 1 1 388.433 3.953 3 0 GHAFMO C[C@@H]([NH2+]C[C@H](O)c1ccc(O)c2[nH]c(=O)sc21)c1ccc2ccccc2c1 ZINC000058581066 581094741 /nfs/dbraw/zinc/09/47/41/581094741.db2.gz MKYUDVKGSDGIOZ-XIKOKIGWSA-N 1 1 380.469 3.833 1 0 GHAFMO Cc1ncc(C[N@H+]2CCC[C@@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)cn1 ZINC000011815125 221128060 /nfs/dbraw/zinc/12/80/60/221128060.db2.gz SPXDFDGFHSYKDL-LJQANCHMSA-N 1 1 376.460 3.896 3 0 GHAFMO Cc1cc(C)nc(NC(=S)N2CCN(c3cccc4cc[nH+]cc43)CC2)c1 ZINC000095567685 136182101 /nfs/dbraw/zinc/18/21/01/136182101.db2.gz ADMXKRWEWGNEET-UHFFFAOYSA-N 1 1 377.517 3.766 1 0 GHAFMO CC(C)[NH+]1CCN(C(=O)c2ccc3scc(C(=O)N4CCCCC4)c3c2)CC1 ZINC000064539339 222072322 /nfs/dbraw/zinc/07/23/22/222072322.db2.gz UYWZQGGEESMROT-UHFFFAOYSA-N 1 1 399.560 3.694 1 0 GHAFMO CCOC(=O)C1=C(c2ccccc2)CC[N@@H+](CCc2ccc3c(c2)CCO3)C1 ZINC000095597538 222358574 /nfs/dbraw/zinc/35/85/74/222358574.db2.gz KGAMFGXXJMPTGX-UHFFFAOYSA-N 1 1 377.484 3.887 1 0 GHAFMO COc1ccc(S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCC[N@H+]4C)c3c2)cc1 ZINC000013607577 221277230 /nfs/dbraw/zinc/27/72/30/221277230.db2.gz YWZXVSGZOKGKHU-KRWDZBQOSA-N 1 1 399.516 3.614 1 0 GHAFMO COc1cc2[nH]ccc2cc1C(=O)N1C[C@H](C)[N@H+](Cc2ccccc2)C[C@H]1C ZINC000013538756 221271956 /nfs/dbraw/zinc/27/19/56/221271956.db2.gz WSNFPBCSELMSKA-DLBZAZTESA-N 1 1 377.488 3.912 1 0 GHAFMO COc1cc2[nH]ccc2cc1C(=O)N1C[C@H](C)[N@@H+](Cc2ccccc2)C[C@H]1C ZINC000013538756 221271961 /nfs/dbraw/zinc/27/19/61/221271961.db2.gz WSNFPBCSELMSKA-DLBZAZTESA-N 1 1 377.488 3.912 1 0 GHAFMO COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1C ZINC000013553228 221273423 /nfs/dbraw/zinc/27/34/23/221273423.db2.gz XNUNIHJOMFCFRQ-LIRRHRJNSA-N 1 1 387.911 3.571 1 0 GHAFMO Cc1ccsc1C[N@@H+]1CCc2nc(Nc3ccc4c(c3)OCO4)ncc2C1 ZINC000015779180 221345043 /nfs/dbraw/zinc/34/50/43/221345043.db2.gz MRXABQZLZFSAGS-UHFFFAOYSA-N 1 1 380.473 3.877 1 0 GHAFMO Cc1ccsc1C[N@H+]1CCc2nc(Nc3ccc4c(c3)OCO4)ncc2C1 ZINC000015779180 221345046 /nfs/dbraw/zinc/34/50/46/221345046.db2.gz MRXABQZLZFSAGS-UHFFFAOYSA-N 1 1 380.473 3.877 1 0 GHAFMO Nc1c(Cl)cc(C(=O)N2C[C@H]3C[C@@H]2C[N@@H+](Cc2ccccc2)C3)cc1Cl ZINC000058566169 222054315 /nfs/dbraw/zinc/05/43/15/222054315.db2.gz KTVCMHBTZGVJNN-GOEBONIOSA-N 1 1 390.314 3.922 1 0 GHAFMO COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@@H]3[N@@H+](CC1CC1)CC2)OCO4 ZINC000072118348 222207528 /nfs/dbraw/zinc/20/75/28/222207528.db2.gz XHVGMEDKCCFUAG-KRWDZBQOSA-N 1 1 379.456 3.965 1 0 GHAFMO CC(=O)Nc1ccc(SC[C@H](c2ccccc2)N2CC[N@@H+](C)CCC2=O)cc1 ZINC000013830928 221291674 /nfs/dbraw/zinc/29/16/74/221291674.db2.gz VIPILSXZOKETES-OAQYLSRUSA-N 1 1 397.544 3.643 1 0 GHAFMO CC(=O)Nc1ccc(SC[C@H](c2ccccc2)N2CC[N@H+](C)CCC2=O)cc1 ZINC000013830928 221291675 /nfs/dbraw/zinc/29/16/75/221291675.db2.gz VIPILSXZOKETES-OAQYLSRUSA-N 1 1 397.544 3.643 1 0 GHAFMO Cc1nc2ccccc2c(Nc2ccc(N3CC[N@H+](C)[C@@H](C)C3)cc2)c1CO ZINC000167444092 136196972 /nfs/dbraw/zinc/19/69/72/136196972.db2.gz BSEZBDDBKUJHQP-INIZCTEOSA-N 1 1 376.504 3.919 1 0 GHAFMO Cc1nc2ccccc2c(Nc2ccc(N3CC[N@@H+](C)[C@@H](C)C3)cc2)c1CO ZINC000167444092 136196973 /nfs/dbraw/zinc/19/69/73/136196973.db2.gz BSEZBDDBKUJHQP-INIZCTEOSA-N 1 1 376.504 3.919 1 0 GHAFMO O=C(c1ccc2c(c1)OCO2)[C@H]1CCC[N@@H+](Cc2cccn2-c2cccnc2)C1 ZINC000011668112 212078207 /nfs/dbraw/zinc/07/82/07/212078207.db2.gz GIHCCPWCSBOWPR-SFHVURJKSA-N 1 1 389.455 3.696 3 0 GHAFMO CC[NH+]1CCN(C(=O)c2cn3c4c2cccc4OC[C@@H]3C2CCCCC2)CC1 ZINC000058511531 222054618 /nfs/dbraw/zinc/05/46/18/222054618.db2.gz XBCRAXXZICHFOK-HXUWFJFHSA-N 1 1 381.520 3.933 1 0 GHAFMO O=C(CC[NH+]1CCN(c2ccccc2Cl)CC1)Nc1ccc(F)cc1F ZINC000028647092 212157593 /nfs/dbraw/zinc/15/75/93/212157593.db2.gz ZOBAANBLWZHPST-UHFFFAOYSA-N 1 1 379.838 3.769 1 0 GHAFMO c1cc(C[N@H+]2CCC[C@@H](Nc3ccc4c(c3)OCO4)C2)n(-c2nccs2)c1 ZINC000011933970 221137502 /nfs/dbraw/zinc/13/75/02/221137502.db2.gz LGYNTKVZOGHPKK-MRXNPFEDSA-N 1 1 382.489 3.739 1 0 GHAFMO c1cc(C[N@H+]2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)cc2nsnc12 ZINC000012449119 221196512 /nfs/dbraw/zinc/19/65/12/221196512.db2.gz LQECSAULNJCIDX-MRXNPFEDSA-N 1 1 382.489 3.539 1 0 GHAFMO COc1cccc(-c2nc3ccc(C(=O)N(C)C[C@@H]4CCC[N@H+]4C)cc3o2)c1 ZINC000012707614 221218850 /nfs/dbraw/zinc/21/88/50/221218850.db2.gz FDHYLFXPNLKQRP-KRWDZBQOSA-N 1 1 379.460 3.670 1 0 GHAFMO c1cc2c(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nc3ccsc3n2c1 ZINC000013755936 221286484 /nfs/dbraw/zinc/28/64/84/221286484.db2.gz IURWVMMKDXJLTR-UHFFFAOYSA-N 1 1 392.484 3.600 1 0 GHAFMO CC(=O)Nc1ccnn1C1CC[NH+](Cc2nc(-c3cccs3)oc2C)CC1 ZINC000015064643 221327922 /nfs/dbraw/zinc/32/79/22/221327922.db2.gz KGJLXOMBKQRZLW-UHFFFAOYSA-N 1 1 385.493 3.704 1 0 GHAFMO O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+][C@@H]1CCC[C@H]1C1CCCCC1)ccc2O ZINC000062224927 222065531 /nfs/dbraw/zinc/06/55/31/222065531.db2.gz HYNOMSZTPOUFRQ-LXZKKBNFSA-N 1 1 376.522 3.667 1 0 GHAFMO CCC(=O)NC1CC[NH+]([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072102397 222205656 /nfs/dbraw/zinc/20/56/56/222205656.db2.gz YJEHPTKSEHMAKX-IBGZPJMESA-N 1 1 392.425 3.575 1 0 GHAFMO Cc1nc2ccccn2c(=O)c1CC[N@H+]1CCc2sc3ccccc3c2C1 ZINC000000588307 212164121 /nfs/dbraw/zinc/16/41/21/212164121.db2.gz JMXRRARDLWHYJN-UHFFFAOYSA-N 1 1 375.497 3.818 1 0 GHAFMO COc1ccccc1[C@@H]1C[N@H+](CCNC(=O)C2=CCCC2)Cc2ccccc2O1 ZINC000011871683 221133486 /nfs/dbraw/zinc/13/34/86/221133486.db2.gz RLCNZIYHMSYDBC-QHCPKHFHSA-N 1 1 392.499 3.857 1 0 GHAFMO COc1ccccc1[C@@H]1C[N@@H+](CCNC(=O)C2=CCCC2)Cc2ccccc2O1 ZINC000011871683 221133489 /nfs/dbraw/zinc/13/34/89/221133489.db2.gz RLCNZIYHMSYDBC-QHCPKHFHSA-N 1 1 392.499 3.857 1 0 GHAFMO c1cc2c(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nc3sccc3n2c1 ZINC000013755970 221287020 /nfs/dbraw/zinc/28/70/20/221287020.db2.gz OUZIPSMKVVNNRW-UHFFFAOYSA-N 1 1 392.484 3.600 1 0 GHAFMO CN1CCN(c2ccc(-c3ccc4c(c3)CC[NH2+]C4)cc2C(F)(F)F)CC1 ZINC000071334463 222183315 /nfs/dbraw/zinc/18/33/15/222183315.db2.gz XSHJZXZIAWBGCX-UHFFFAOYSA-N 1 1 375.438 3.770 1 0 GHAFMO COc1cc(C[N@@H+]2CCC[C@H](Nc3ccc4c(c3)OCO4)C2)c(Cl)cc1O ZINC000011821602 221129761 /nfs/dbraw/zinc/12/97/61/221129761.db2.gz RRJFZHJVYOPELD-HNNXBMFYSA-N 1 1 390.867 3.859 1 0 GHAFMO COc1cc(C[N@H+]2CCC[C@H](Nc3ccc4c(c3)OCO4)C2)c(Cl)cc1O ZINC000011821602 221129762 /nfs/dbraw/zinc/12/97/62/221129762.db2.gz RRJFZHJVYOPELD-HNNXBMFYSA-N 1 1 390.867 3.859 1 0 GHAFMO c1cc(-c2ccc3c(c2)[nH]nc3-c2cc3cc(C[NH+]4CCOCC4)ccc3[nH]2)n[nH]1 ZINC000014949247 221319381 /nfs/dbraw/zinc/31/93/81/221319381.db2.gz YGHPDKYRIZDBRZ-UHFFFAOYSA-N 1 1 398.470 3.934 1 0 GHAFMO Cc1ccc2c(c1)C[N@@H+](CCNC(=O)CCc1c[nH]c3ccccc13)C[C@@H](C)O2 ZINC000014999070 221326626 /nfs/dbraw/zinc/32/66/26/221326626.db2.gz VQUNGJBCZKICGX-GOSISDBHSA-N 1 1 391.515 3.808 1 0 GHAFMO Cc1ccc2c(c1)C[N@H+](CCNC(=O)CCc1c[nH]c3ccccc13)C[C@@H](C)O2 ZINC000014999070 221326630 /nfs/dbraw/zinc/32/66/30/221326630.db2.gz VQUNGJBCZKICGX-GOSISDBHSA-N 1 1 391.515 3.808 1 0 GHAFMO CC[NH+]1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)CC1 ZINC000059722088 222057387 /nfs/dbraw/zinc/05/73/87/222057387.db2.gz VTGLAYMHJDZOFO-UHFFFAOYSA-N 1 1 376.456 3.546 3 0 GHAFMO Cc1cccc(C)c1NC(=O)[C@@H](c1ccnc2ccccc21)N1CC[NH+](C)CC1 ZINC000095570577 222356128 /nfs/dbraw/zinc/35/61/28/222356128.db2.gz DPUUOFPEJZXVTM-HSZRJFAPSA-N 1 1 388.515 3.779 3 0 GHAFMO O=C(n1nnc2ccccc21)N1CC[NH+](Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000095575544 222356477 /nfs/dbraw/zinc/35/64/77/222356477.db2.gz NQRBCJVLTLKGSN-UHFFFAOYSA-N 1 1 397.482 3.884 1 0 GHAFMO