smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2[nH+]c(N3CCN(C(=O)c4ccco4)CC3)nc(Nc3ccc(OC[C@@H](O)C[NH2+]C(C)C)cc3)c2cc1OC ZINC000008663490 553108898 /nfs/dbraw/zinc/10/88/98/553108898.db2.gz JUXSJTMBZRPGAJ-QFIPXVFZSA-N 2 2 590.681 3.684 50 0 KHAALP COc1cc2[nH+]c(N3CCN(C(=O)c4ccco4)CC3)nc(Nc3ccc(OC[C@H](O)C[NH2+]C(C)C)cc3)c2cc1OC ZINC000008663491 553108952 /nfs/dbraw/zinc/10/89/52/553108952.db2.gz JUXSJTMBZRPGAJ-JOCHJYFZSA-N 2 2 590.681 3.684 50 0 KHAALP O=C(C1CC[NH+](Cc2ccc(Br)cc2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000009601103 553286480 /nfs/dbraw/zinc/28/64/80/553286480.db2.gz AYCJUSSDAPKJMF-UHFFFAOYSA-N 2 2 500.437 3.734 50 0 KHAALP COc1cc(C[NH+]2CCC(C(=O)N3CC[NH+](Cc4ccccc4)CC3)CC2)cc(Br)c1O ZINC000009849642 553312487 /nfs/dbraw/zinc/31/24/87/553312487.db2.gz JKCIVGSTMFCZHF-UHFFFAOYSA-N 2 2 502.453 3.720 50 0 KHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)[N@H+](C3CC[NH+](C)CC3)C2)cc1 ZINC000011965178 553349680 /nfs/dbraw/zinc/34/96/80/553349680.db2.gz UCKGRGUZWGYKSQ-SQHAQQRYSA-N 2 2 512.695 3.812 50 0 KHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)[N@@H+](C3CC[NH+](C)CC3)C2)cc1 ZINC000011965178 553349676 /nfs/dbraw/zinc/34/96/76/553349676.db2.gz UCKGRGUZWGYKSQ-SQHAQQRYSA-N 2 2 512.695 3.812 50 0 KHAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000011967788 1066503952 /nfs/dbraw/zinc/50/39/52/1066503952.db2.gz CSJUUOGIFYNWAL-LJAQVGFWSA-N 2 2 540.708 3.752 50 0 KHAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000011967805 1066503828 /nfs/dbraw/zinc/50/38/28/1066503828.db2.gz CSJUUOGIFYNWAL-GDLZYMKVSA-N 2 2 540.708 3.752 50 0 KHAALP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3ccc(OC(F)(F)F)cc3)C2)n1 ZINC000012452440 553366851 /nfs/dbraw/zinc/36/68/51/553366851.db2.gz ZAPQLBBPMFTTDU-YADHBBJMSA-N 2 2 523.625 3.891 50 0 KHAALP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3ccc(OC(F)(F)F)cc3)C2)n1 ZINC000012452440 553366849 /nfs/dbraw/zinc/36/68/49/553366849.db2.gz ZAPQLBBPMFTTDU-YADHBBJMSA-N 2 2 523.625 3.891 50 0 KHAALP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3ccc(OC(F)(F)F)cc3)C2)n1 ZINC000012452440 553366847 /nfs/dbraw/zinc/36/68/47/553366847.db2.gz ZAPQLBBPMFTTDU-YADHBBJMSA-N 2 2 523.625 3.891 50 0 KHAALP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3ccc(OC(F)(F)F)cc3)C2)n1 ZINC000012452440 553366845 /nfs/dbraw/zinc/36/68/45/553366845.db2.gz ZAPQLBBPMFTTDU-YADHBBJMSA-N 2 2 523.625 3.891 50 0 KHAALP CC[C@@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)C[NH2+]CCCn1cc[nH+]c1 ZINC000012558551 553393695 /nfs/dbraw/zinc/39/36/95/553393695.db2.gz XPIBPADBURGDKU-FQRUVTKNSA-N 2 2 505.619 3.538 50 0 KHAALP CC[C@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)C[NH2+]CCCn1cc[nH+]c1 ZINC000012558553 553393738 /nfs/dbraw/zinc/39/37/38/553393738.db2.gz XPIBPADBURGDKU-RXFWQSSRSA-N 2 2 505.619 3.538 50 0 KHAALP CC[C@@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)C[NH2+]CCCn1cc[nH+]c1 ZINC000012558555 553393715 /nfs/dbraw/zinc/39/37/15/553393715.db2.gz XPIBPADBURGDKU-IBVKSMDESA-N 2 2 505.619 3.538 50 0 KHAALP CC[C@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)C[NH2+]CCCn1cc[nH+]c1 ZINC000012558556 553393653 /nfs/dbraw/zinc/39/36/53/553393653.db2.gz XPIBPADBURGDKU-FNZWTVRRSA-N 2 2 505.619 3.538 50 0 KHAALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)c(Br)cc1OCC(=O)Nc1ccccc1C ZINC000013153138 553456823 /nfs/dbraw/zinc/45/68/23/553456823.db2.gz SMZZOEAOXPKOON-UHFFFAOYSA-N 2 2 506.441 3.596 50 0 KHAALP COc1ccc(C[N@@H+]2C[C@H](C(=O)NCCc3c[nH]c[nH+]3)C[C@H](COc3ccc4c(c3)CCC4)C2)cc1OC ZINC000014538751 553518234 /nfs/dbraw/zinc/51/82/34/553518234.db2.gz YTXJTHAWZVENSQ-WIOPSUGQSA-N 2 2 518.658 3.792 50 0 KHAALP COc1ccc(C[N@H+]2C[C@H](C(=O)NCCc3c[nH]c[nH+]3)C[C@H](COc3ccc4c(c3)CCC4)C2)cc1OC ZINC000014538751 553518232 /nfs/dbraw/zinc/51/82/32/553518232.db2.gz YTXJTHAWZVENSQ-WIOPSUGQSA-N 2 2 518.658 3.792 50 0 KHAALP COc1ccc(C[N@@H+]2C[C@H](C(=O)NCCc3c[nH+]c[nH]3)C[C@H](COc3ccc4c(c3)CCC4)C2)cc1OC ZINC000014538751 553518229 /nfs/dbraw/zinc/51/82/29/553518229.db2.gz YTXJTHAWZVENSQ-WIOPSUGQSA-N 2 2 518.658 3.792 50 0 KHAALP COc1ccc(C[N@H+]2C[C@H](C(=O)NCCc3c[nH+]c[nH]3)C[C@H](COc3ccc4c(c3)CCC4)C2)cc1OC ZINC000014538751 553518226 /nfs/dbraw/zinc/51/82/26/553518226.db2.gz YTXJTHAWZVENSQ-WIOPSUGQSA-N 2 2 518.658 3.792 50 0 KHAALP C[NH+]1CCC([N@H+]2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)CC1 ZINC000014881974 553521033 /nfs/dbraw/zinc/52/10/33/553521033.db2.gz OACNCZHCADGOJZ-OZXSUGGESA-N 2 2 500.659 3.943 50 0 KHAALP C[NH+]1CCC([N@@H+]2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)CC1 ZINC000014881974 553521031 /nfs/dbraw/zinc/52/10/31/553521031.db2.gz OACNCZHCADGOJZ-OZXSUGGESA-N 2 2 500.659 3.943 50 0 KHAALP C[NH+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCC[N@H+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000014978739 553523278 /nfs/dbraw/zinc/52/32/78/553523278.db2.gz VRTBMOBVTDDRRL-PMERELPUSA-N 3 2 515.702 3.874 50 0 KHAALP C[NH+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCC[N@@H+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000014978739 553523277 /nfs/dbraw/zinc/52/32/77/553523277.db2.gz VRTBMOBVTDDRRL-PMERELPUSA-N 3 2 515.702 3.874 50 0 KHAALP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCC[NH+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000014978739 553523275 /nfs/dbraw/zinc/52/32/75/553523275.db2.gz VRTBMOBVTDDRRL-PMERELPUSA-N 3 2 515.702 3.874 50 0 KHAALP C[N@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCC[NH+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000014978739 553523273 /nfs/dbraw/zinc/52/32/73/553523273.db2.gz VRTBMOBVTDDRRL-PMERELPUSA-N 3 2 515.702 3.874 50 0 KHAALP C[NH+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCC[N@H+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000014978743 553523187 /nfs/dbraw/zinc/52/31/87/553523187.db2.gz VRTBMOBVTDDRRL-SSEXGKCCSA-N 3 2 515.702 3.874 50 0 KHAALP C[NH+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCC[N@@H+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000014978743 553523185 /nfs/dbraw/zinc/52/31/85/553523185.db2.gz VRTBMOBVTDDRRL-SSEXGKCCSA-N 3 2 515.702 3.874 50 0 KHAALP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCC[NH+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000014978743 553523184 /nfs/dbraw/zinc/52/31/84/553523184.db2.gz VRTBMOBVTDDRRL-SSEXGKCCSA-N 3 2 515.702 3.874 50 0 KHAALP C[N@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCC[NH+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000014978743 553523182 /nfs/dbraw/zinc/52/31/82/553523182.db2.gz VRTBMOBVTDDRRL-SSEXGKCCSA-N 3 2 515.702 3.874 50 0 KHAALP CN(C)C(=O)CC[C@H]1C[N@@H+](Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000014981974 553523537 /nfs/dbraw/zinc/52/35/37/553523537.db2.gz NXYVYWGXIKADFL-SQJMNOBHSA-N 2 2 503.613 3.982 50 0 KHAALP CN(C)C(=O)CC[C@H]1C[N@H+](Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000014981974 553523535 /nfs/dbraw/zinc/52/35/35/553523535.db2.gz NXYVYWGXIKADFL-SQJMNOBHSA-N 2 2 503.613 3.982 50 0 KHAALP COCCNC(=O)CC[C@H]1C[N@@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000014992159 553524176 /nfs/dbraw/zinc/52/41/76/553524176.db2.gz LAZCUOBDVDFAJR-JYFHCDHNSA-N 2 2 533.639 3.656 50 0 KHAALP COCCNC(=O)CC[C@H]1C[N@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000014992159 553524175 /nfs/dbraw/zinc/52/41/75/553524175.db2.gz LAZCUOBDVDFAJR-JYFHCDHNSA-N 2 2 533.639 3.656 50 0 KHAALP O=C(c1cnsn1)N1CC[NH+](CCOc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000014994447 553524402 /nfs/dbraw/zinc/52/44/02/553524402.db2.gz OFCWCNKOBRIWHN-UHFFFAOYSA-N 2 2 505.688 3.830 50 0 KHAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014994982 1066857436 /nfs/dbraw/zinc/85/74/36/1066857436.db2.gz OLCJRSWPXTUZJD-LJAQVGFWSA-N 2 2 526.681 3.901 50 0 KHAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014994982 1066857430 /nfs/dbraw/zinc/85/74/30/1066857430.db2.gz OLCJRSWPXTUZJD-LJAQVGFWSA-N 2 2 526.681 3.901 50 0 KHAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014994985 1066505342 /nfs/dbraw/zinc/50/53/42/1066505342.db2.gz OLCJRSWPXTUZJD-GDLZYMKVSA-N 2 2 526.681 3.901 50 0 KHAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014994985 1066505336 /nfs/dbraw/zinc/50/53/36/1066505336.db2.gz OLCJRSWPXTUZJD-GDLZYMKVSA-N 2 2 526.681 3.901 50 0 KHAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NC2CCCC2)CC1 ZINC000015000370 553524944 /nfs/dbraw/zinc/52/49/44/553524944.db2.gz KBXYUPDSTSLKQB-AHKZPQOWSA-N 2 2 505.707 3.942 50 0 KHAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NC2CCCC2)CC1 ZINC000015000370 553524941 /nfs/dbraw/zinc/52/49/41/553524941.db2.gz KBXYUPDSTSLKQB-AHKZPQOWSA-N 2 2 505.707 3.942 50 0 KHAALP COCCNC(=O)CC[C@H]1C[N@@H+](Cc2cccc(Cl)c2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000015002999 553524923 /nfs/dbraw/zinc/52/49/23/553524923.db2.gz JSUDUFQVFRYGOS-AZGAKELHSA-N 2 2 529.125 3.904 50 0 KHAALP COCCNC(=O)CC[C@H]1C[N@H+](Cc2cccc(Cl)c2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000015002999 553524921 /nfs/dbraw/zinc/52/49/21/553524921.db2.gz JSUDUFQVFRYGOS-AZGAKELHSA-N 2 2 529.125 3.904 50 0 KHAALP O=S(=O)(CC[NH+]1CCCCC1)c1ccc(Oc2ccc(S(=O)(=O)CC[NH+]3CCCCC3)cc2)cc1 ZINC000016134026 553555359 /nfs/dbraw/zinc/55/53/59/553555359.db2.gz DNJPSFXOXRYKPR-UHFFFAOYSA-N 2 2 520.717 3.998 50 0 KHAALP CCOC(=O)[C@@H]1CCC[N@H+](C2CC[NH+](Cc3cc4ccc(F)cc4n(Cc4ccccn4)c3=O)CC2)C1 ZINC000019229375 553612939 /nfs/dbraw/zinc/61/29/39/553612939.db2.gz XBJURDWULCKPGY-JOCHJYFZSA-N 2 2 506.622 3.823 50 0 KHAALP CCOC(=O)[C@@H]1CCC[N@@H+](C2CC[NH+](Cc3cc4ccc(F)cc4n(Cc4ccccn4)c3=O)CC2)C1 ZINC000019229375 553612936 /nfs/dbraw/zinc/61/29/36/553612936.db2.gz XBJURDWULCKPGY-JOCHJYFZSA-N 2 2 506.622 3.823 50 0 KHAALP CCOC(=O)[C@H]1CCC[N@H+](C2CC[NH+](Cc3cc4ccc(F)cc4n(Cc4ccccn4)c3=O)CC2)C1 ZINC000019229376 553613186 /nfs/dbraw/zinc/61/31/86/553613186.db2.gz XBJURDWULCKPGY-QFIPXVFZSA-N 2 2 506.622 3.823 50 0 KHAALP CCOC(=O)[C@H]1CCC[N@@H+](C2CC[NH+](Cc3cc4ccc(F)cc4n(Cc4ccccn4)c3=O)CC2)C1 ZINC000019229376 553613182 /nfs/dbraw/zinc/61/31/82/553613182.db2.gz XBJURDWULCKPGY-QFIPXVFZSA-N 2 2 506.622 3.823 50 0 KHAALP CCC[NH+]1CCC(N[C@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[N@H+](C(C)C)C2)CC1 ZINC000019770472 1066857934 /nfs/dbraw/zinc/85/79/34/1066857934.db2.gz QVYFYCZGJWNYIM-ZCYQVOJMSA-N 2 2 509.661 3.669 50 0 KHAALP CCC[NH+]1CCC(N[C@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[N@@H+](C(C)C)C2)CC1 ZINC000019770472 1066857930 /nfs/dbraw/zinc/85/79/30/1066857930.db2.gz QVYFYCZGJWNYIM-ZCYQVOJMSA-N 2 2 509.661 3.669 50 0 KHAALP CC[NH+]1CCN(C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)C[N@H+]3Cc3cccc(C)c3)CC2)CC1 ZINC000019840440 553623271 /nfs/dbraw/zinc/62/32/71/553623271.db2.gz KKZJMSURFRKEGY-SVBPBHIXSA-N 2 2 507.748 3.754 50 0 KHAALP CC[NH+]1CCN(C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)C[N@@H+]3Cc3cccc(C)c3)CC2)CC1 ZINC000019840440 553623268 /nfs/dbraw/zinc/62/32/68/553623268.db2.gz KKZJMSURFRKEGY-SVBPBHIXSA-N 2 2 507.748 3.754 50 0 KHAALP CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)NCC[NH+]4CCN(c5ccccc5F)CC4)ccc3n2)CC1 ZINC000020153667 553598302 /nfs/dbraw/zinc/59/83/02/553598302.db2.gz YUFKAZLTAUPFSU-UHFFFAOYSA-N 2 2 535.737 3.933 50 0 KHAALP Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)NCC[NH+]3CCN(c4ccccc4F)CC3)cc12 ZINC000020153876 553598602 /nfs/dbraw/zinc/59/86/02/553598602.db2.gz GBUSIYPEABEWNU-UHFFFAOYSA-N 2 2 521.710 3.543 50 0 KHAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccn3)C[C@@H]2CCC(=O)N2CCCCC2)CC1 ZINC000020255227 553629395 /nfs/dbraw/zinc/62/93/95/553629395.db2.gz XKUSVROCZRHWMS-AHKZPQOWSA-N 2 2 505.707 3.896 50 0 KHAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccn3)C[C@@H]2CCC(=O)N2CCCCC2)CC1 ZINC000020255227 553629392 /nfs/dbraw/zinc/62/93/92/553629392.db2.gz XKUSVROCZRHWMS-AHKZPQOWSA-N 2 2 505.707 3.896 50 0 KHAALP C[NH+]1CCN(c2ccc(NC(=O)CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2F)CC1 ZINC000020405852 553646004 /nfs/dbraw/zinc/64/60/04/553646004.db2.gz DSQUVXYULJECCQ-UHFFFAOYSA-N 2 2 501.650 3.923 50 0 KHAALP CCN1CC[NH+](Cc2ccc(NC(=O)C3=C(C)C(=O)OC34CC[NH+](Cc3ccccc3)CC4)cc2)CC1 ZINC000020531720 553669886 /nfs/dbraw/zinc/66/98/86/553669886.db2.gz WZNYLLACJDIERF-UHFFFAOYSA-N 2 2 502.659 3.671 50 0 biogenic KHAALP c1cc(CN2CC[NH+](Cc3ccccc3)CC2)n(-c2nnc(N3CC[NH+](Cc4ccccc4)CC3)s2)c1 ZINC000020576278 553676080 /nfs/dbraw/zinc/67/60/80/553676080.db2.gz CYNXXVFJKSNBDI-UHFFFAOYSA-N 2 2 513.715 3.969 50 0 KHAALP C[NH+]1CCC(N[C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)[N@@H+](Cc3cccc4ccccc43)C2)CC1 ZINC000020908260 553703570 /nfs/dbraw/zinc/70/35/70/553703570.db2.gz OXEJVYGYPYXJLM-IAPPQJPRSA-N 2 2 514.670 3.554 50 0 KHAALP C[NH+]1CCC(N[C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)[N@H+](Cc3cccc4ccccc43)C2)CC1 ZINC000020908260 553703568 /nfs/dbraw/zinc/70/35/68/553703568.db2.gz OXEJVYGYPYXJLM-IAPPQJPRSA-N 2 2 514.670 3.554 50 0 KHAALP O=C(CC[C@H]1C[N@@H+](Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020908579 553703521 /nfs/dbraw/zinc/70/35/21/553703521.db2.gz NXSQGCJZQSWSIT-LMSSTIIKSA-N 2 2 525.137 3.987 50 0 KHAALP O=C(CC[C@H]1C[N@H+](Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020908579 553703520 /nfs/dbraw/zinc/70/35/20/553703520.db2.gz NXSQGCJZQSWSIT-LMSSTIIKSA-N 2 2 525.137 3.987 50 0 KHAALP CCC[NH+]1CCN(CCCNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)CC1 ZINC000021162367 553708646 /nfs/dbraw/zinc/70/86/46/553708646.db2.gz NMVKDQCZEPXYDO-UHFFFAOYSA-N 2 2 520.697 3.974 50 0 KHAALP O=C(CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000022920250 553767147 /nfs/dbraw/zinc/76/71/47/553767147.db2.gz UKZLASJXARVGJN-UHFFFAOYSA-N 2 2 526.672 3.823 50 0 KHAALP O[C@@H](COc1ccc(OC[C@@H](O)C[NH+]2CCN(C/C=C/c3ccccc3)CC2)cc1)C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000033354826 553931499 /nfs/dbraw/zinc/93/14/99/553931499.db2.gz SEGWBOXPYGSJHJ-CWWYZCGHSA-N 2 2 626.842 3.828 50 0 KHAALP O[C@H](COc1ccc(OC[C@@H](O)C[NH+]2CCN(C/C=C/c3ccccc3)CC2)cc1)C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000033354828 553931399 /nfs/dbraw/zinc/93/13/99/553931399.db2.gz SEGWBOXPYGSJHJ-LICHRMTOSA-N 2 2 626.842 3.828 50 0 KHAALP O[C@@H](COc1ccc(OC[C@H](O)C[NH+]2CCN(C/C=C/c3ccccc3)CC2)cc1)C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000033354830 553931551 /nfs/dbraw/zinc/93/15/51/553931551.db2.gz SEGWBOXPYGSJHJ-SDDOLXSISA-N 2 2 626.842 3.828 50 0 KHAALP Cn1ccc2cc(NC(=O)C3(N(CCCn4cc[nH+]c4)C(=O)Cc4ccccc4)CC[NH+](C)CC3)ccc21 ZINC000033385551 553958114 /nfs/dbraw/zinc/95/81/14/553958114.db2.gz PEDZEBYKFCFSFI-UHFFFAOYSA-N 2 2 512.658 3.939 50 0 KHAALP Cn1c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2[nH+]c1CC[NH+]1CCN(c2ccccn2)CC1 ZINC000033556208 553962577 /nfs/dbraw/zinc/96/25/77/553962577.db2.gz LOFXXYCHBQBDNW-UHFFFAOYSA-N 2 2 511.051 3.787 50 0 KHAALP O=C(c1coc(CN2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000034678358 553983895 /nfs/dbraw/zinc/98/38/95/553983895.db2.gz OVYJBSQZUDUERA-UHFFFAOYSA-N 2 2 527.591 3.969 50 0 KHAALP CC(C)c1ccc(C[NH+]2CCN(c3nc(C[NH+]4CCN(Cc5ccc(F)cc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035926846 554100839 /nfs/dbraw/zinc/10/08/39/554100839.db2.gz RPMKQZKNMPTKRD-UHFFFAOYSA-N 2 2 518.681 3.672 50 0 KHAALP CC(C)c1ccc(C[NH+]2CCN(c3nc(CN4CC[NH+](Cc5ccc(F)cc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035926846 554100837 /nfs/dbraw/zinc/10/08/37/554100837.db2.gz RPMKQZKNMPTKRD-UHFFFAOYSA-N 2 2 518.681 3.672 50 0 KHAALP C[NH+]1CCN(C(=O)c2cccc(CSc3nc(-c4ccccc4)cc(N4CC[NH+](C)CC4)n3)c2)CC1 ZINC000036021384 554140002 /nfs/dbraw/zinc/14/00/02/554140002.db2.gz MHZYWNSZKMVMCI-UHFFFAOYSA-N 2 2 502.688 3.575 50 0 KHAALP Cc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2cccc(C(=O)NCC[NH+](C)C)c2)[nH+]1 ZINC000036038718 554146922 /nfs/dbraw/zinc/14/69/22/554146922.db2.gz KMLVJKOTIZIEMZ-UHFFFAOYSA-N 2 2 508.667 3.834 50 0 KHAALP Cc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)NCC[NH+](C)C)cc2)[nH+]1 ZINC000036053833 554158715 /nfs/dbraw/zinc/15/87/15/554158715.db2.gz OOUZMTVLTIODIQ-UHFFFAOYSA-N 2 2 508.667 3.834 50 0 KHAALP Cc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)[nH+]1 ZINC000036053839 554158821 /nfs/dbraw/zinc/15/88/21/554158821.db2.gz JDHSEWXXYWEVAV-UHFFFAOYSA-N 2 2 520.678 3.931 50 0 KHAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000036256885 554210975 /nfs/dbraw/zinc/21/09/75/554210975.db2.gz QSTMPOJKYWVMPT-AJTFRIOCSA-N 2 2 519.130 3.803 50 0 KHAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000036256885 554210970 /nfs/dbraw/zinc/21/09/70/554210970.db2.gz QSTMPOJKYWVMPT-AJTFRIOCSA-N 2 2 519.130 3.803 50 0 KHAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000036256889 554211011 /nfs/dbraw/zinc/21/10/11/554211011.db2.gz QSTMPOJKYWVMPT-WXVAWEFUSA-N 2 2 519.130 3.803 50 0 KHAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000036256889 554211008 /nfs/dbraw/zinc/21/10/08/554211008.db2.gz QSTMPOJKYWVMPT-WXVAWEFUSA-N 2 2 519.130 3.803 50 0 KHAALP CC[NH+]1CCN(C(=O)CCN(CCC[NH+]2CCOCC2)c2nc(-c3ccc(F)cc3)nc3ccccc32)CC1 ZINC000037383018 554237968 /nfs/dbraw/zinc/23/79/68/554237968.db2.gz ZIQASMQLNBHBTF-UHFFFAOYSA-N 2 2 534.680 3.519 50 0 KHAALP C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCc3c[nH+]c(C)c(N)c3OC)c(=O)cc21 ZINC000038555780 554275160 /nfs/dbraw/zinc/27/51/60/554275160.db2.gz QFXUFXTTZKTZBT-FQEVSTJZSA-N 2 2 506.603 3.853 50 0 biogenic KHAALP CCOc1ccc(CN2CC[NH+](C[C@@H](O)COc3ccc(OC[C@@H](O)C[NH+]4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1 ZINC000049918143 554327355 /nfs/dbraw/zinc/32/73/55/554327355.db2.gz WNUCKYJPYJTWOD-AQOUDTPCSA-N 2 2 662.872 3.599 50 0 KHAALP CCOc1ccc(CN2CC[NH+](C[C@@H](O)COc3ccc(OC[C@H](O)C[NH+]4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1 ZINC000049918144 554327314 /nfs/dbraw/zinc/32/73/14/554327314.db2.gz WNUCKYJPYJTWOD-KKLWWLSJSA-N 2 2 662.872 3.599 50 0 KHAALP CCOc1ccc(CN2CC[NH+](C[C@H](O)COc3ccc(OC[C@@H](O)C[NH+]4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1 ZINC000049918145 554327300 /nfs/dbraw/zinc/32/73/00/554327300.db2.gz WNUCKYJPYJTWOD-HEVIKAOCSA-N 2 2 662.872 3.599 50 0 KHAALP C[C@@H]([NH2+]C[C@H]([NH3+])CCCC[NH3+])C(=O)NCCCCCC(=O)Oc1ccc2c(c1)occ(-c1ccc(F)cc1)c2=O ZINC000070664738 553595013 /nfs/dbraw/zinc/59/50/13/553595013.db2.gz RGVATAGBNHYSEP-NFBKMPQASA-N 3 2 554.663 3.616 50 0 biogenic KHAALP CC(C)[N@@H+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000097956664 553840441 /nfs/dbraw/zinc/84/04/41/553840441.db2.gz IQCKJUKAQJINMK-HUBRGWSESA-N 2 2 618.577 3.615 50 0 in-vitro KHAALP CC(C)[N@H+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000097956664 553840440 /nfs/dbraw/zinc/84/04/40/553840440.db2.gz IQCKJUKAQJINMK-HUBRGWSESA-N 2 2 618.577 3.615 50 0 in-vitro KHAALP c1ccc(C[NH+]2CCN(c3nc(N4CC[NH+](Cc5ccccc5)CC4)nc(N4CC[NH+](Cc5ccccc5)CC4)n3)CC2)cc1 ZINC000097961240 553876355 /nfs/dbraw/zinc/87/63/55/553876355.db2.gz DQJWJYQCLPOYNC-UHFFFAOYSA-N 3 2 603.819 3.838 50 0 KHAALP CC[NH+]1CCN(c2cc(-c3ccccc3)nc(SCc3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)n2)CC1 ZINC000098015062 554095616 /nfs/dbraw/zinc/09/56/16/554095616.db2.gz HCWBAZKZDCDWJD-UHFFFAOYSA-N 2 2 546.741 3.640 50 0 KHAALP C[C@@H]1CCC[N@H+](CN2c3ccccc3C3(OCC4(COC5(OC4)c4ccccc4N(C[NH+]4CCC[C@H](C)C4)C5=O)CO3)C2=O)C1 ZINC000098045131 554130875 /nfs/dbraw/zinc/13/08/75/554130875.db2.gz ARTZRUDETGRHGI-JINUMOFOSA-N 2 2 616.759 3.844 50 0 KHAALP C[C@@H]1CCC[N@@H+](CN2c3ccccc3C3(OCC4(COC5(OC4)c4ccccc4N(C[NH+]4CCC[C@H](C)C4)C5=O)CO3)C2=O)C1 ZINC000098045131 554130872 /nfs/dbraw/zinc/13/08/72/554130872.db2.gz ARTZRUDETGRHGI-JINUMOFOSA-N 2 2 616.759 3.844 50 0 KHAALP C[C@@H]1CCC[NH+](CN2c3ccccc3C3(OCC4(CO3)COC3(OC4)c4ccccc4N(C[N@@H+]4CCC[C@H](C)C4)C3=O)C2=O)C1 ZINC000098045131 554130871 /nfs/dbraw/zinc/13/08/71/554130871.db2.gz ARTZRUDETGRHGI-JINUMOFOSA-N 2 2 616.759 3.844 50 0 KHAALP C[C@@H]1CCC[NH+](CN2c3ccccc3C3(OCC4(CO3)COC3(OC4)c4ccccc4N(C[N@H+]4CCC[C@H](C)C4)C3=O)C2=O)C1 ZINC000098045131 554130868 /nfs/dbraw/zinc/13/08/68/554130868.db2.gz ARTZRUDETGRHGI-JINUMOFOSA-N 2 2 616.759 3.844 50 0 KHAALP C[C@H]1CCC[NH+](CN2c3ccccc3C3(OCC4(CO3)COC3(OC4)c4ccccc4N(C[N@@H+]4CCC[C@H](C)C4)C3=O)C2=O)C1 ZINC000098045132 554130833 /nfs/dbraw/zinc/13/08/33/554130833.db2.gz ARTZRUDETGRHGI-XUQBDQFUSA-N 2 2 616.759 3.844 50 0 KHAALP C[C@H]1CCC[NH+](CN2c3ccccc3C3(OCC4(CO3)COC3(OC4)c4ccccc4N(C[N@H+]4CCC[C@H](C)C4)C3=O)C2=O)C1 ZINC000098045132 554130829 /nfs/dbraw/zinc/13/08/29/554130829.db2.gz ARTZRUDETGRHGI-XUQBDQFUSA-N 2 2 616.759 3.844 50 0 KHAALP CCCN(CCO)C(=O)CC[C@H]1C[N@H+](C2Cc3ccccc3C2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000100961825 554542613 /nfs/dbraw/zinc/54/26/13/554542613.db2.gz MBGZYWFOXIKSEX-BHBYDHKZSA-N 2 2 536.736 3.817 50 0 KHAALP CCCN(CCO)C(=O)CC[C@H]1C[N@@H+](C2Cc3ccccc3C2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000100961825 554542610 /nfs/dbraw/zinc/54/26/10/554542610.db2.gz MBGZYWFOXIKSEX-BHBYDHKZSA-N 2 2 536.736 3.817 50 0 KHAALP O=C(CC[C@H]1C[N@H+](C2Cc3ccccc3C2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)N1CCC(O)CC1 ZINC000100962527 554542639 /nfs/dbraw/zinc/54/26/39/554542639.db2.gz VAHJQFINIGMFKQ-FREGXXQWSA-N 2 2 534.720 3.569 50 0 KHAALP O=C(CC[C@H]1C[N@@H+](C2Cc3ccccc3C2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)N1CCC(O)CC1 ZINC000100962527 554542635 /nfs/dbraw/zinc/54/26/35/554542635.db2.gz VAHJQFINIGMFKQ-FREGXXQWSA-N 2 2 534.720 3.569 50 0 KHAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cc(C4CC4)nc4ccccc43)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000101370930 1066194802 /nfs/dbraw/zinc/19/48/02/1066194802.db2.gz DYOCWWPWLNGNCL-VWLOTQADSA-N 2 2 541.696 3.659 50 0 KHAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cc(C4CC4)nc4ccccc43)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000101370936 1066194891 /nfs/dbraw/zinc/19/48/91/1066194891.db2.gz DYOCWWPWLNGNCL-RUZDIDTESA-N 2 2 541.696 3.659 50 0 KHAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccn3)C[C@@H]2CCC(=O)N2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000101666605 554822584 /nfs/dbraw/zinc/82/25/84/554822584.db2.gz OOHDSSLHWXRQAY-WLBXEJSFSA-N 2 2 535.733 3.519 50 0 KHAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccn3)C[C@@H]2CCC(=O)N2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000101666605 554822583 /nfs/dbraw/zinc/82/25/83/554822583.db2.gz OOHDSSLHWXRQAY-WLBXEJSFSA-N 2 2 535.733 3.519 50 0 KHAALP C[C@H](C(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)Cc3cccs3)c2)CC1)c1n[nH]c(=O)c2ccccc21 ZINC000101740953 1066198602 /nfs/dbraw/zinc/19/86/02/1066198602.db2.gz AHLNBAGOVJNQEP-QFIPXVFZSA-N 2 2 545.709 3.943 50 0 KHAALP C[C@H](C(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)Cc3cccs3)c2)CC1)c1n[nH]c(=O)c2ccccc21 ZINC000101740953 1066198596 /nfs/dbraw/zinc/19/85/96/1066198596.db2.gz AHLNBAGOVJNQEP-QFIPXVFZSA-N 2 2 545.709 3.943 50 0 KHAALP C[C@@H](C(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)Cc3cccs3)c2)CC1)c1n[nH]c(=O)c2ccccc21 ZINC000101740956 1066198682 /nfs/dbraw/zinc/19/86/82/1066198682.db2.gz AHLNBAGOVJNQEP-JOCHJYFZSA-N 2 2 545.709 3.943 50 0 KHAALP C[C@@H](C(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)Cc3cccs3)c2)CC1)c1n[nH]c(=O)c2ccccc21 ZINC000101740956 1066198674 /nfs/dbraw/zinc/19/86/74/1066198674.db2.gz AHLNBAGOVJNQEP-JOCHJYFZSA-N 2 2 545.709 3.943 50 0 KHAALP O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCC[NH+]2CCOCC2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000101965043 554853981 /nfs/dbraw/zinc/85/39/81/554853981.db2.gz ZAWSOECREMGNGP-XZWHSSHBSA-N 2 2 540.708 3.854 50 0 KHAALP O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCC[NH+]2CCOCC2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000101965043 554853979 /nfs/dbraw/zinc/85/39/79/554853979.db2.gz ZAWSOECREMGNGP-XZWHSSHBSA-N 2 2 540.708 3.854 50 0 KHAALP CC[NH+]1CCC(N[C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)[N@@H+](Cc3cccc4ccccc43)C2)CC1 ZINC000102084215 554876311 /nfs/dbraw/zinc/87/63/11/554876311.db2.gz OMDJAJTZWXIFCI-PXJZQJOASA-N 2 2 528.697 3.944 50 0 KHAALP O=C(CC[C@H]1C[N@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1 ZINC000102215157 554898169 /nfs/dbraw/zinc/89/81/69/554898169.db2.gz IGWQKMHWIUAEJZ-RPLLCQBOSA-N 2 2 545.650 3.752 50 0 KHAALP O=C(CC[C@H]1C[N@@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1 ZINC000102215157 554898166 /nfs/dbraw/zinc/89/81/66/554898166.db2.gz IGWQKMHWIUAEJZ-RPLLCQBOSA-N 2 2 545.650 3.752 50 0 KHAALP CC[C@@H](c1nnc(SCc2nnc(-c3ccc(Br)s3)o2)n1CC[NH+]1CCOCC1)[NH+](C)C ZINC000102220141 554898697 /nfs/dbraw/zinc/89/86/97/554898697.db2.gz WHPPDXVAHSUQTM-AWEZNQCLSA-N 2 2 542.529 3.789 50 0 KHAALP CC[C@H](c1nnc(SCc2nnc(-c3ccc(Br)s3)o2)n1CC[NH+]1CCOCC1)[NH+](C)C ZINC000102220146 554898706 /nfs/dbraw/zinc/89/87/06/554898706.db2.gz WHPPDXVAHSUQTM-CQSZACIVSA-N 2 2 542.529 3.789 50 0 KHAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[NH+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCC[N@@H+](C)CC2)CC1 ZINC000102409778 554923297 /nfs/dbraw/zinc/92/32/97/554923297.db2.gz FVSXBXMDLDFVMO-URLMMPGGSA-N 3 2 533.761 3.652 50 0 KHAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[NH+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCC[N@H+](C)CC2)CC1 ZINC000102409778 554923295 /nfs/dbraw/zinc/92/32/95/554923295.db2.gz FVSXBXMDLDFVMO-URLMMPGGSA-N 3 2 533.761 3.652 50 0 KHAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCC[NH+](C)CC2)CC1 ZINC000102409778 554923292 /nfs/dbraw/zinc/92/32/92/554923292.db2.gz FVSXBXMDLDFVMO-URLMMPGGSA-N 3 2 533.761 3.652 50 0 KHAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCC[NH+](C)CC2)CC1 ZINC000102409778 554923289 /nfs/dbraw/zinc/92/32/89/554923289.db2.gz FVSXBXMDLDFVMO-URLMMPGGSA-N 3 2 533.761 3.652 50 0 KHAALP COc1ccc(S[C@H]2C[C@@H](C(=O)N3CCN(C4CC[NH+](C)CC4)CC3)[N@H+](Cc3cc(F)ccc3F)C2)cc1 ZINC000102643721 554991272 /nfs/dbraw/zinc/99/12/72/554991272.db2.gz GWWBVPVFEXENJD-XCZPVHLTSA-N 2 2 544.712 3.947 50 0 KHAALP O=C(CC[C@H]1C[N@@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCC[C@H]1CO ZINC000102694786 555009662 /nfs/dbraw/zinc/00/96/62/555009662.db2.gz DQQMWSQCZHFASK-SAAIGDAKSA-N 2 2 559.677 3.877 50 0 KHAALP O=C(CC[C@H]1C[N@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCC[C@H]1CO ZINC000102694786 555009658 /nfs/dbraw/zinc/00/96/58/555009658.db2.gz DQQMWSQCZHFASK-SAAIGDAKSA-N 2 2 559.677 3.877 50 0 KHAALP C[NH+]1CCCN(C(=O)CC[C@H]2C[N@H+](C3Cc4ccccc4C3)CC[C@H]2[NH+]2CCN(c3ccccc3F)CC2)CC1 ZINC000102710961 555016824 /nfs/dbraw/zinc/01/68/24/555016824.db2.gz FJPDGNLVUBEKST-QCENPCRXSA-N 3 2 547.763 3.750 50 0 KHAALP C[NH+]1CCCN(C(=O)CC[C@H]2C[N@@H+](C3Cc4ccccc4C3)CC[C@H]2[NH+]2CCN(c3ccccc3F)CC2)CC1 ZINC000102710961 555016822 /nfs/dbraw/zinc/01/68/22/555016822.db2.gz FJPDGNLVUBEKST-QCENPCRXSA-N 3 2 547.763 3.750 50 0 KHAALP C[N@H+]1CCCN(C(=O)CC[C@H]2C[NH+](C3Cc4ccccc4C3)CC[C@H]2[NH+]2CCN(c3ccccc3F)CC2)CC1 ZINC000102710961 555016821 /nfs/dbraw/zinc/01/68/21/555016821.db2.gz FJPDGNLVUBEKST-QCENPCRXSA-N 3 2 547.763 3.750 50 0 KHAALP C[N@@H+]1CCCN(C(=O)CC[C@H]2C[NH+](C3Cc4ccccc4C3)CC[C@H]2[NH+]2CCN(c3ccccc3F)CC2)CC1 ZINC000102710961 555016818 /nfs/dbraw/zinc/01/68/18/555016818.db2.gz FJPDGNLVUBEKST-QCENPCRXSA-N 3 2 547.763 3.750 50 0 KHAALP CC(=O)c1cccc(NC(=O)C[C@@H](C(=O)N2CC[NH+](Cc3ccccc3)CC2)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000102834603 555079695 /nfs/dbraw/zinc/07/96/95/555079695.db2.gz SCRDUXDYUKKQFF-YTTGMZPUSA-N 2 2 567.734 3.749 50 0 KHAALP CC(=O)c1cccc(NC(=O)C[C@H](C(=O)N2CC[NH+](Cc3ccccc3)CC2)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000102834604 555079709 /nfs/dbraw/zinc/07/97/09/555079709.db2.gz SCRDUXDYUKKQFF-JGCGQSQUSA-N 2 2 567.734 3.749 50 0 KHAALP O=c1cc(CN2CC[NH+](Cc3ccccc3)CC2)nc(N2CCC[N@@H+](Cc3cccc(C(F)(F)F)c3)CC2)[nH]1 ZINC000102976944 555186508 /nfs/dbraw/zinc/18/65/08/555186508.db2.gz RXYNXXAHLXMQBB-UHFFFAOYSA-N 2 2 540.634 3.819 50 0 KHAALP O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000103154943 555319502 /nfs/dbraw/zinc/31/95/02/555319502.db2.gz RRAYKOGQUHMMIC-AHWVRZQESA-N 2 2 534.598 3.546 50 0 KHAALP O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000103154943 555319500 /nfs/dbraw/zinc/31/95/00/555319500.db2.gz RRAYKOGQUHMMIC-AHWVRZQESA-N 2 2 534.598 3.546 50 0 KHAALP O[C@@H](COc1ccc(OC[C@@H](O)C[NH+]2CCN(C/C=C\c3ccccc3)CC2)cc1)C[NH+]1CCN(C/C=C\c2ccccc2)CC1 ZINC000103299604 555355479 /nfs/dbraw/zinc/35/54/79/555355479.db2.gz SEGWBOXPYGSJHJ-OVPGOKHDSA-N 2 2 626.842 3.828 50 0 KHAALP O[C@@H](COc1ccc(OC[C@@H](O)C[NH+]2CCN(C/C=C/c3ccccc3)CC2)cc1)C[NH+]1CCN(C/C=C\c2ccccc2)CC1 ZINC000103299609 555355446 /nfs/dbraw/zinc/35/54/46/555355446.db2.gz SEGWBOXPYGSJHJ-QJBAYURCSA-N 2 2 626.842 3.828 50 0 KHAALP O[C@@H](COc1ccc(OC[C@@H](O)C[NH+]2CCN(C/C=C\c3ccccc3)CC2)cc1)C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000103299612 555355461 /nfs/dbraw/zinc/35/54/61/555355461.db2.gz SEGWBOXPYGSJHJ-ITSHYFOKSA-N 2 2 626.842 3.828 50 0 KHAALP O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000104919483 571387580 /nfs/dbraw/zinc/38/75/80/571387580.db2.gz RRAYKOGQUHMMIC-AOYPEHQESA-N 2 2 534.598 3.546 50 0 KHAALP O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000104919483 571387579 /nfs/dbraw/zinc/38/75/79/571387579.db2.gz RRAYKOGQUHMMIC-AOYPEHQESA-N 2 2 534.598 3.546 50 0 KHAALP O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000104919485 571387466 /nfs/dbraw/zinc/38/74/66/571387466.db2.gz RRAYKOGQUHMMIC-AZGAKELHSA-N 2 2 534.598 3.546 50 0 KHAALP O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000104919485 571387464 /nfs/dbraw/zinc/38/74/64/571387464.db2.gz RRAYKOGQUHMMIC-AZGAKELHSA-N 2 2 534.598 3.546 50 0 KHAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000105000121 571389053 /nfs/dbraw/zinc/38/90/53/571389053.db2.gz QSTMPOJKYWVMPT-CUNXSJBXSA-N 2 2 519.130 3.803 50 0 KHAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000105000121 571389051 /nfs/dbraw/zinc/38/90/51/571389051.db2.gz QSTMPOJKYWVMPT-CUNXSJBXSA-N 2 2 519.130 3.803 50 0 KHAALP O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169679098 571556336 /nfs/dbraw/zinc/55/63/36/571556336.db2.gz RRAYKOGQUHMMIC-RSXGOPAZSA-N 2 2 534.598 3.546 50 0 KHAALP O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169679098 571556334 /nfs/dbraw/zinc/55/63/34/571556334.db2.gz RRAYKOGQUHMMIC-RSXGOPAZSA-N 2 2 534.598 3.546 50 0 KHAALP C[C@@H]1CCC[NH+](CN2c3ccccc3C3(OCC4(CO3)COC3(OC4)c4ccccc4N(C[N@@H+]4CCC[C@@H](C)C4)C3=O)C2=O)C1 ZINC000226471336 572138221 /nfs/dbraw/zinc/13/82/21/572138221.db2.gz ARTZRUDETGRHGI-DRBOKDGZSA-N 2 2 616.759 3.844 50 0 KHAALP C[C@@H]1CCC[NH+](CN2c3ccccc3C3(OCC4(CO3)COC3(OC4)c4ccccc4N(C[N@H+]4CCC[C@@H](C)C4)C3=O)C2=O)C1 ZINC000226471336 572138214 /nfs/dbraw/zinc/13/82/14/572138214.db2.gz ARTZRUDETGRHGI-DRBOKDGZSA-N 2 2 616.759 3.844 50 0 KHAALP C[NH+]1CCN(c2ccc(-c3cccc(C[NH+]4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1 ZINC000231558892 562881184 /nfs/dbraw/zinc/88/11/84/562881184.db2.gz DJOVLOYCGXNVPI-UHFFFAOYSA-N 2 2 555.601 3.897 50 0 in-vitro KHAALP O=C(CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000244950845 572200846 /nfs/dbraw/zinc/20/08/46/572200846.db2.gz FNYXBTHZAZEDAZ-UHFFFAOYSA-N 2 2 601.751 3.987 50 0 KHAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000245343516 572239066 /nfs/dbraw/zinc/23/90/66/572239066.db2.gz QSTMPOJKYWVMPT-AMGIVPHBSA-N 2 2 519.130 3.803 50 0 KHAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000245343516 572239064 /nfs/dbraw/zinc/23/90/64/572239064.db2.gz QSTMPOJKYWVMPT-AMGIVPHBSA-N 2 2 519.130 3.803 50 0 KHAALP CCOC(=O)C1=C(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)NC(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)=C(C(=O)OCC)C1c1ccccc1 ZINC000252470043 572261493 /nfs/dbraw/zinc/26/14/93/572261493.db2.gz REVLNVASBNRPMS-BETQZWDCSA-N 2 2 705.856 3.570 50 0 KHAALP CCOC(=O)C1=C(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)NC(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)=C(C(=O)OCC)C1c1ccccc1 ZINC000252470043 572261491 /nfs/dbraw/zinc/26/14/91/572261491.db2.gz REVLNVASBNRPMS-BETQZWDCSA-N 2 2 705.856 3.570 50 0 KHAALP O=C([C@@H]1CCC[N@H+](Cc2ccc(C(F)(F)F)cc2)CCC(=O)NCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000257175508 1066294175 /nfs/dbraw/zinc/29/41/75/1066294175.db2.gz BATFXFJQZALQNQ-JOCHJYFZSA-N 2 2 517.596 3.558 50 0 KHAALP O=C([C@@H]1CCC[N@@H+](Cc2ccc(C(F)(F)F)cc2)CCC(=O)NCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000257175508 1066294162 /nfs/dbraw/zinc/29/41/62/1066294162.db2.gz BATFXFJQZALQNQ-JOCHJYFZSA-N 2 2 517.596 3.558 50 0 KHAALP O=C([C@H]1CCC[N@H+](Cc2ccc(C(F)(F)F)cc2)CCC(=O)NCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000257175509 1066497334 /nfs/dbraw/zinc/49/73/34/1066497334.db2.gz BATFXFJQZALQNQ-QFIPXVFZSA-N 2 2 517.596 3.558 50 0 KHAALP O=C([C@H]1CCC[N@@H+](Cc2ccc(C(F)(F)F)cc2)CCC(=O)NCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000257175509 1066497329 /nfs/dbraw/zinc/49/73/29/1066497329.db2.gz BATFXFJQZALQNQ-QFIPXVFZSA-N 2 2 517.596 3.558 50 0 KHAALP O=C([C@@H]1C[C@H]2C(=O)NCCCCCC[N@H+](Cc3ccc(F)cc3F)[C@H]2C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000257182750 1066294989 /nfs/dbraw/zinc/29/49/89/1066294989.db2.gz GVHJHFPEHHFVOP-NOOIUNMQSA-N 2 2 525.644 3.596 50 0 KHAALP O=C([C@@H]1C[C@H]2C(=O)NCCCCCC[N@@H+](Cc3ccc(F)cc3F)[C@H]2C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000257182750 1066294978 /nfs/dbraw/zinc/29/49/78/1066294978.db2.gz GVHJHFPEHHFVOP-NOOIUNMQSA-N 2 2 525.644 3.596 50 0 KHAALP O=C(CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)N1CCN(c2cccc[nH+]2)CC1 ZINC000257195652 1066296792 /nfs/dbraw/zinc/29/67/92/1066296792.db2.gz WOVYHGKZIGNJFZ-TXQUNOLYSA-N 2 2 515.702 3.916 50 0 KHAALP O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)N1CCN(c2cccc[nH+]2)CC1 ZINC000257195652 1066296788 /nfs/dbraw/zinc/29/67/88/1066296788.db2.gz WOVYHGKZIGNJFZ-TXQUNOLYSA-N 2 2 515.702 3.916 50 0 KHAALP O=C(CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)NCCN1CCOCC1 ZINC000299769537 572135605 /nfs/dbraw/zinc/13/56/05/572135605.db2.gz NYGPYWAORVKEPD-BHBYDHKZSA-N 2 2 587.731 3.947 50 0 KHAALP O=C(CC[C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)NCCN1CCOCC1 ZINC000299769537 572135602 /nfs/dbraw/zinc/13/56/02/572135602.db2.gz NYGPYWAORVKEPD-BHBYDHKZSA-N 2 2 587.731 3.947 50 0 KHAALP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000299781614 572136508 /nfs/dbraw/zinc/13/65/08/572136508.db2.gz MESMPSVMXKNDSK-UHFFFAOYSA-N 2 2 562.674 3.712 50 0 KHAALP C[N@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000299781614 572136506 /nfs/dbraw/zinc/13/65/06/572136506.db2.gz MESMPSVMXKNDSK-UHFFFAOYSA-N 2 2 562.674 3.712 50 0 KHAALP O=C(CC[C@H]1C[N@@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCC(O)CC1 ZINC000299788160 572137383 /nfs/dbraw/zinc/13/73/83/572137383.db2.gz SAXMRORRRREEPI-RBJSKKJNSA-N 2 2 559.677 3.877 50 0 KHAALP O=C(CC[C@H]1C[N@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCC(O)CC1 ZINC000299788160 572137381 /nfs/dbraw/zinc/13/73/81/572137381.db2.gz SAXMRORRRREEPI-RBJSKKJNSA-N 2 2 559.677 3.877 50 0 KHAALP O=C(CC[C@H]1C[N@H+](C2Cc3ccccc3C2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)N1CCC[C@H]1CO ZINC000299793832 572137408 /nfs/dbraw/zinc/13/74/08/572137408.db2.gz HNTRDWUUGNKNCS-FEVNIDIWSA-N 2 2 534.720 3.569 50 0 KHAALP O=C(CC[C@H]1C[N@@H+](C2Cc3ccccc3C2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)N1CCC[C@H]1CO ZINC000299793832 572137404 /nfs/dbraw/zinc/13/74/04/572137404.db2.gz HNTRDWUUGNKNCS-FEVNIDIWSA-N 2 2 534.720 3.569 50 0 KHAALP C[NH+]1CCC(C(=O)NCCCn2cc[nH+]c2)(N(CCc2c[nH]c3ccccc23)C(=O)Cc2ccccc2)CC1 ZINC000575443874 1066491262 /nfs/dbraw/zinc/49/12/62/1066491262.db2.gz PQZKOTWVDOWWHL-UHFFFAOYSA-N 2 2 526.685 3.649 50 0 KHAALP C[NH+]1CCC(C(=O)NCCCn2cc[nH+]c2)(N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2)CC1 ZINC000575443903 1066491224 /nfs/dbraw/zinc/49/12/24/1066491224.db2.gz VGJFTCWRGVGABG-UHFFFAOYSA-N 2 2 512.658 3.720 50 0 KHAALP O=C1COc2ccc3c(c2)CC[N@H+](Cc2ccccc2OCC[NH+]2CCOCC2)[C@H]3c2cccc(c2)OCCCN1 ZINC000952856585 1066517962 /nfs/dbraw/zinc/51/79/62/1066517962.db2.gz ALJVBLUZPHPLMF-XIFFEERXSA-N 2 2 557.691 3.823 50 0 KHAALP O=C1COc2ccc3c(c2)CC[N@@H+](Cc2ccccc2OCC[NH+]2CCOCC2)[C@H]3c2cccc(c2)OCCCN1 ZINC000952856585 1066517956 /nfs/dbraw/zinc/51/79/56/1066517956.db2.gz ALJVBLUZPHPLMF-XIFFEERXSA-N 2 2 557.691 3.823 50 0 KHAALP Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1C[N@H+](Cc3cc(C[NH+](C)C)cs3)C[C@@H]1NC(=O)CN(C)C2=O ZINC000952862954 1066523961 /nfs/dbraw/zinc/52/39/61/1066523961.db2.gz OGEHZZKJCICLFI-XCZPVHLTSA-N 2 2 548.709 3.882 50 0 KHAALP Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1C[N@@H+](Cc3cc(C[NH+](C)C)cs3)C[C@@H]1NC(=O)CN(C)C2=O ZINC000952862954 1066523951 /nfs/dbraw/zinc/52/39/51/1066523951.db2.gz OGEHZZKJCICLFI-XCZPVHLTSA-N 2 2 548.709 3.882 50 0 KHAALP Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1C[N@H+](Cc3ccccc3OCC[NH+](C)C)C[C@@H]1NC(=O)CN(C)C2=O ZINC000952863995 1066526039 /nfs/dbraw/zinc/52/60/39/1066526039.db2.gz HFDVXGYVSKMXAV-IZEXYCQBSA-N 2 2 572.706 3.699 50 0 KHAALP Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1C[N@@H+](Cc3ccccc3OCC[NH+](C)C)C[C@@H]1NC(=O)CN(C)C2=O ZINC000952863995 1066526030 /nfs/dbraw/zinc/52/60/30/1066526030.db2.gz HFDVXGYVSKMXAV-IZEXYCQBSA-N 2 2 572.706 3.699 50 0 KHAALP