smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2cc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(N)=O)ccc2[nH]1 ZINC000003587678 561681848 /nfs/dbraw/zinc/68/18/48/561681848.db2.gz KIQSTSNVCZPMCH-AWEZNQCLSA-N -3 3 536.388 1.049 1 0 KDAFHL Cn1c2cc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(N)=O)ccc2[nH]1 ZINC000003587685 561681969 /nfs/dbraw/zinc/68/19/69/561681969.db2.gz KIQSTSNVCZPMCH-CQSZACIVSA-N -3 3 536.388 1.049 1 0 KDAFHL Cn1c(Cc2nc3c([nH]2)c(F)c(F)c(F)c3F)nc2ccc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])cc21 ZINC000003587886 561681911 /nfs/dbraw/zinc/68/19/11/561681911.db2.gz FRWGPQGSPMCODZ-VIFPVBQESA-N -3 3 529.343 1.958 1 0 KDAFHL Cn1c(Cc2nc3c([nH]2)c(F)c(F)c(F)c3F)nc2ccc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])cc21 ZINC000003587892 561681863 /nfs/dbraw/zinc/68/18/63/561681863.db2.gz FRWGPQGSPMCODZ-SECBINFHSA-N -3 3 529.343 1.958 1 0 KDAFHL Cn1c(Cc2nc3c([nH]2)c(F)cc(F)c3F)nc2ccc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])cc21 ZINC000003587896 561682134 /nfs/dbraw/zinc/68/21/34/561682134.db2.gz WNJGCPAHOSJXNM-LBPRGKRZSA-N -3 3 511.353 1.818 1 0 KDAFHL Cn1c(Cc2nc3c([nH]2)c(F)cc(F)c3F)nc2ccc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])cc21 ZINC000003587903 561682096 /nfs/dbraw/zinc/68/20/96/561682096.db2.gz WNJGCPAHOSJXNM-GFCCVEGCSA-N -3 3 511.353 1.818 1 0 KDAFHL Cn1c(Cc2nc3c(cc(F)c(F)c3F)[nH]2)nc2ccc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])cc21 ZINC000003587911 561682126 /nfs/dbraw/zinc/68/21/26/561682126.db2.gz LONFZEHXXQEUFG-LBPRGKRZSA-N -3 3 511.353 1.818 1 0 KDAFHL Cn1c(Cc2nc3c(cc(F)c(F)c3F)[nH]2)nc2ccc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])cc21 ZINC000003587918 561682074 /nfs/dbraw/zinc/68/20/74/561682074.db2.gz LONFZEHXXQEUFG-GFCCVEGCSA-N -3 3 511.353 1.818 1 0 KDAFHL NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(CP(=O)([O-])[O-])cc2)NC(=O)C(=O)[O-])CCCCC1)C(=O)NCCCc1cccc2ccccc21 ZINC000003916148 561685057 /nfs/dbraw/zinc/68/50/57/561685057.db2.gz LBUZYNYSEBMSDQ-VMPREFPWSA-N -3 3 737.747 1.558 1 0 KDAFHL CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2ccccc2C1=O)P(=O)([O-])[O-] ZINC000003930590 561687349 /nfs/dbraw/zinc/68/73/49/561687349.db2.gz UUWBLGDAFQCIKB-VABKMULXSA-N -2 3 558.572 1.654 1 0 KDAFHL CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)[O-])C(=O)C[N-]S(=O)(=O)CCc1ccccc1 ZINC000004392044 561694745 /nfs/dbraw/zinc/69/47/45/561694745.db2.gz IQMJRVASBDOVFL-CLLDFNAGSA-N -2 3 618.709 1.133 1 0 KDAFHL CCOC(=O)CCCCCNC(=O)N1c2c(=O)[n-]c(N)nc2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000005386358 561695798 /nfs/dbraw/zinc/69/57/98/561695798.db2.gz OEXBDYKMDGEONW-OALUTQOASA-N -3 3 630.659 1.358 1 0 KDAFHL CCOC(=O)CCCCCNC(=O)N1c2c(=O)[n-]c(N)nc2NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000005386359 561695834 /nfs/dbraw/zinc/69/58/34/561695834.db2.gz OEXBDYKMDGEONW-MOPGFXCFSA-N -3 3 630.659 1.358 1 0 KDAFHL CCOC(=O)CCCCCNC(=O)N1c2c(=O)[n-]c(N)nc2NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000005386360 561695724 /nfs/dbraw/zinc/69/57/24/561695724.db2.gz OEXBDYKMDGEONW-RBUKOAKNSA-N -3 3 630.659 1.358 1 0 KDAFHL CCOC(=O)CCCCCNC(=O)N1c2c(=O)[n-]c(N)nc2NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000005386361 561695760 /nfs/dbraw/zinc/69/57/60/561695760.db2.gz OEXBDYKMDGEONW-RTBURBONSA-N -3 3 630.659 1.358 1 0 KDAFHL CCOC(=O)c1c([O-])c(C(c2c(=O)[nH]c(N3CCOCC3)c(C(=O)OCC)c2[O-])C(C)C)c(=O)[nH]c1N1CCOCC1 ZINC000005544085 561696509 /nfs/dbraw/zinc/69/65/09/561696509.db2.gz RAZGLWLNDLGXPW-UHFFFAOYSA-N -2 3 590.630 1.289 1 0 KDAFHL CCOC(=O)c1c([O-])c(C(c2cccs2)c2c(=O)[nH]c(N3CCOCC3)c(C(=O)OCC)c2[O-])c(=O)[nH]c1N1CCOCC1 ZINC000005544086 561696484 /nfs/dbraw/zinc/69/64/84/561696484.db2.gz OOBMPWCJYFJYGN-UHFFFAOYSA-N -2 3 630.676 1.743 1 0 KDAFHL CCOC(=O)c1c([O-])c(C(c2ccco2)c2c(=O)[nH]c(N3CCOCC3)c(C(=O)OCC)c2[O-])c(=O)[nH]c1N1CCOCC1 ZINC000005544091 561696503 /nfs/dbraw/zinc/69/65/03/561696503.db2.gz QYTWAIDUXIOUBP-UHFFFAOYSA-N -2 3 614.608 1.274 1 0 KDAFHL CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)([O-])[O-] ZINC000013369329 561711714 /nfs/dbraw/zinc/71/17/14/561711714.db2.gz PRQZJBRLTLSRGU-YWQVJIEVSA-N -2 3 519.535 1.833 1 0 KDAFHL CCCCOc1ccc(S(=O)(=O)N2CC(NC[C@H](O)c3ccc([O-])c([N-]S(C)(=O)=O)c3)C2)cc1 ZINC000013534467 561717880 /nfs/dbraw/zinc/71/78/80/561717880.db2.gz OFVSLLMGVJGWPD-QFIPXVFZSA-N -2 3 513.638 1.639 1 0 KDAFHL CNc1nc(Cl)nc2c1ncn2CC(=O)Nc1cc(CP(=O)([O-])[O-])cc(CP(=O)([O-])[O-])c1 ZINC000013805518 561731370 /nfs/dbraw/zinc/73/13/70/561731370.db2.gz BNHDIWHFPREEQS-UHFFFAOYSA-N -4 3 504.764 1.516 1 0 KDAFHL CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)NCCC(=O)[O-])cc3)CC2)ccc1[O-] ZINC000013862651 561734811 /nfs/dbraw/zinc/73/48/11/561734811.db2.gz NERUFVRAJCROPU-QFIPXVFZSA-N -2 3 520.608 1.260 1 0 KDAFHL CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(NC(=O)CC(=O)[O-])cc3)CC2)ccc1[O-] ZINC000013862652 561734839 /nfs/dbraw/zinc/73/48/39/561734839.db2.gz BFMYNBIXRFYVEZ-NRFANRHFSA-N -2 3 506.581 1.469 1 0 KDAFHL CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)C[N-]S(=O)(=O)CCc1ccccc1 ZINC000014096519 561736557 /nfs/dbraw/zinc/73/65/57/561736557.db2.gz IQMJRVASBDOVFL-CHZKFRDHSA-N -2 3 618.709 1.133 1 0 KDAFHL CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCN1C(=O)c2ccccc2C1=O)P(=O)([O-])[O-] ZINC000014276174 561738892 /nfs/dbraw/zinc/73/88/92/561738892.db2.gz UUWBLGDAFQCIKB-RJGXRXQPSA-N -2 3 558.572 1.654 1 0 KDAFHL CS(=O)(=O)N[C@@H](COC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2C(=O)[O-])c([O-])c1)Cc1ccc(O)cc1 ZINC000014944081 561742125 /nfs/dbraw/zinc/74/21/25/561742125.db2.gz WMWXMWABKUQJNC-OAHLLOKOSA-N -4 3 545.522 1.756 1 0 KDAFHL CS(=O)(=O)N[C@H](COC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2C(=O)[O-])c([O-])c1)Cc1ccc(O)cc1 ZINC000014944084 561742115 /nfs/dbraw/zinc/74/21/15/561742115.db2.gz WMWXMWABKUQJNC-HNNXBMFYSA-N -4 3 545.522 1.756 1 0 KDAFHL O=C([O-])c1cccnc1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[NH2+]C[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000014944114 561742200 /nfs/dbraw/zinc/74/22/00/561742200.db2.gz NLWKGWFBMYWDIT-WIYYLYMNSA-N -3 3 535.509 1.835 1 0 KDAFHL CC(=O)OCOC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[NH2+]C[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000014944176 561742332 /nfs/dbraw/zinc/74/23/32/561742332.db2.gz YQYBJEBDZCPCSM-AUSIDOKSSA-N -2 3 594.529 1.345 1 0 KDAFHL CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]CC2CCN(S(=O)(=O)c3ccc(-n4cc(C(=O)[O-])cn4)cc3)CC2)ccc1[O-] ZINC000025419152 561762798 /nfs/dbraw/zinc/76/27/98/561762798.db2.gz AYDIROIWJSURNI-DEOSSOPVSA-N -2 3 593.684 1.372 1 0 KDAFHL CC(C)[C@H](NC(=O)c1ccc(N2CCC([NH2+]C[C@H](O)c3ccc([O-])c([N-]S(C)(=O)=O)c3)CC2)cc1)C(=O)[O-] ZINC000025421982 561762689 /nfs/dbraw/zinc/76/26/89/561762689.db2.gz REDWDSXTDOSSPR-ZEQRLZLVSA-N -2 3 548.662 1.895 1 0 KDAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)N[C@@H]2CCC[NH2+]C[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000026147766 561767290 /nfs/dbraw/zinc/76/72/90/561767290.db2.gz QRBLWZIADYBYNA-RTBURBONSA-N -4 3 549.536 1.719 1 0 KDAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)N[C@@H]2CCC[NH2+]C[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026147766 561767288 /nfs/dbraw/zinc/76/72/88/561767288.db2.gz QRBLWZIADYBYNA-RTBURBONSA-N -3 3 549.536 1.719 1 0 KDAFHL CCCOc1ccc(S(=O)(=O)N2CCN(CP(=O)([O-])[O-])CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1 ZINC000026188667 561773065 /nfs/dbraw/zinc/77/30/65/561773065.db2.gz JJLJLAVLWTWITR-UHFFFAOYSA-N -2 3 568.593 1.506 1 0 KDAFHL CCCOc1ccc(S(=O)(=O)N2CCN(CCP(=O)([O-])[O-])CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1 ZINC000026246793 561773469 /nfs/dbraw/zinc/77/34/69/561773469.db2.gz HUFVGDKZTYXTBM-UHFFFAOYSA-N -2 3 582.620 1.549 1 0 KDAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[C@@H](O)C[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000026248454 561773772 /nfs/dbraw/zinc/77/37/72/561773772.db2.gz OWJIKBAZUBPKGN-HZUJVAHNSA-N -5 3 537.477 1.917 1 0 KDAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[C@@H](O)C[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026248454 561773770 /nfs/dbraw/zinc/77/37/70/561773770.db2.gz OWJIKBAZUBPKGN-HZUJVAHNSA-N -4 3 537.477 1.917 1 0 KDAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCCS(=O)(=O)C[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000026251205 561774122 /nfs/dbraw/zinc/77/41/22/561774122.db2.gz XBPFVZLERGRBPY-PGRDOPGGSA-N -5 3 599.570 1.971 1 0 KDAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCCS(=O)(=O)C[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026251205 561774121 /nfs/dbraw/zinc/77/41/21/561774121.db2.gz XBPFVZLERGRBPY-PGRDOPGGSA-N -4 3 599.570 1.971 1 0 KDAFHL [NH3+][C@H]1C[C@@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)[C@@H](NC(=O)c2ccc([O-])cc2)C1 ZINC000026261682 561775611 /nfs/dbraw/zinc/77/56/11/561775611.db2.gz FCVHMDURXUOCFY-DAESXHAQSA-N -4 3 536.493 1.883 1 0 KDAFHL [NH3+][C@H]1C[C@@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)[C@@H](NC(=O)c2ccc(O)cc2)C1 ZINC000026261682 561775610 /nfs/dbraw/zinc/77/56/10/561775610.db2.gz FCVHMDURXUOCFY-DAESXHAQSA-N -3 3 536.493 1.883 1 0 KDAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[C@H](O)C[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000026269486 561776957 /nfs/dbraw/zinc/77/69/57/561776957.db2.gz OWJIKBAZUBPKGN-LDBYXDLTSA-N -5 3 537.477 1.917 1 0 KDAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[C@H](O)C[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026269486 561776955 /nfs/dbraw/zinc/77/69/55/561776955.db2.gz OWJIKBAZUBPKGN-LDBYXDLTSA-N -4 3 537.477 1.917 1 0 KDAFHL CC(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2c[nH]c3ccccc23)CCCCC1 ZINC000026293508 561781020 /nfs/dbraw/zinc/78/10/20/561781020.db2.gz IVCRWGVZPCJVLK-VMPREFPWSA-N -2 3 696.742 1.821 1 0 KDAFHL COc1ccc2c(CCCNC(=O)[C@H](CC(N)=O)NC(=O)C3(NC(=O)[C@H](Cc4ccc(CP(=O)([O-])[O-])cc4)NC(C)=O)CCCCC3)c[nH]c2c1 ZINC000026295927 561781492 /nfs/dbraw/zinc/78/14/92/561781492.db2.gz NCIUVOQQMYXQDZ-KYJUHHDHSA-N -2 3 726.768 1.830 1 0 KDAFHL CC(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2ccc3cc(N(C)C)ccc32)CCCCC1 ZINC000026376579 561782151 /nfs/dbraw/zinc/78/21/51/561782151.db2.gz LOXFCSUCNZKZGQ-KYJUHHDHSA-N -2 3 739.811 1.818 1 0 KDAFHL COc1ccc2c(ccn2CCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(NC(=O)[C@H](Cc3ccc(CP(=O)([O-])[O-])cc3)NC(C)=O)CCCCC2)c1 ZINC000026376581 561782139 /nfs/dbraw/zinc/78/21/39/561782139.db2.gz KXTNXHLYXOXMOA-VMPREFPWSA-N -2 3 726.768 1.761 1 0 KDAFHL CC(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2ccc3ccccc32)CCCCC1 ZINC000026377455 561782459 /nfs/dbraw/zinc/78/24/59/561782459.db2.gz UWZBIKDYMUJFTN-NSOVKSMOSA-N -2 3 696.742 1.752 1 0 KDAFHL CC(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cn(C)c3ccccc23)CCCCC1 ZINC000026378901 561782983 /nfs/dbraw/zinc/78/29/83/561782983.db2.gz QSIYXZBMPMBUJQ-VMPREFPWSA-N -2 3 710.769 1.832 1 0 KDAFHL CC(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2ccc3cc(O)ccc32)CCCCC1 ZINC000026379218 561782935 /nfs/dbraw/zinc/78/29/35/561782935.db2.gz KTEIKJDTMFXKOP-NSOVKSMOSA-N -2 3 712.741 1.458 1 0 KDAFHL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CCCP(=O)([O-])[O-])C(=O)[O-])cc21 ZINC000026394917 561786697 /nfs/dbraw/zinc/78/66/97/561786697.db2.gz RDOLOJKWXAODAR-INIZCTEOSA-N -3 3 528.462 1.280 1 0 KDAFHL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](CCCP(=O)([O-])[O-])C(=O)[O-])cc21 ZINC000026394921 561786619 /nfs/dbraw/zinc/78/66/19/561786619.db2.gz RDOLOJKWXAODAR-MRXNPFEDSA-N -3 3 528.462 1.280 1 0 KDAFHL CC(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H]2CCCC[C@@H]2C(N)=O)CCCCC1 ZINC000026396323 561787040 /nfs/dbraw/zinc/78/70/40/561787040.db2.gz HXDHXQMPLHBMEK-BDTNDASRSA-N -2 3 550.593 1.391 1 0 KDAFHL CNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc([O-])cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000026396694 561787182 /nfs/dbraw/zinc/78/71/82/561787182.db2.gz SIXGXRZCYDCNFL-JPEVHGAISA-N -5 3 578.530 1.918 1 0 KDAFHL CNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000026396694 561787181 /nfs/dbraw/zinc/78/71/81/561787181.db2.gz SIXGXRZCYDCNFL-JPEVHGAISA-N -4 3 578.530 1.918 1 0 KDAFHL CNC(=O)[C@H]1C[C@@H](NC(=O)c2ccc([O-])cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000026396699 561787154 /nfs/dbraw/zinc/78/71/54/561787154.db2.gz SIXGXRZCYDCNFL-GKIWIXTESA-N -5 3 578.530 1.918 1 0 KDAFHL CNC(=O)[C@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000026396699 561787153 /nfs/dbraw/zinc/78/71/53/561787153.db2.gz 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/nfs/dbraw/zinc/88/56/45/561885645.db2.gz KJABXDODNZKMRW-VQTJNVASSA-N -3 3 660.754 1.501 1 0 KDAFHL CCOC(=O)CCCCCCNC(=S)N1c2c(=O)[n-]c(N)nc2NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027846026 561885599 /nfs/dbraw/zinc/88/55/99/561885599.db2.gz KJABXDODNZKMRW-WOJBJXKFSA-N -3 3 660.754 1.501 1 0 KDAFHL CCOC(=O)CCCCCCCNC(=O)N1c2c(=O)[n-]c(N)nc2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027846982 561885584 /nfs/dbraw/zinc/88/55/84/561885584.db2.gz CPFMMFCBFMGUPJ-SFTDATJTSA-N -3 3 658.713 1.726 1 0 KDAFHL CCOC(=O)CCCCCCCNC(=O)N1c2c(=O)[n-]c(N)nc2NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027846989 561885611 /nfs/dbraw/zinc/88/56/11/561885611.db2.gz CPFMMFCBFMGUPJ-RTWAWAEBSA-N -3 3 658.713 1.726 1 0 KDAFHL CCOC(=O)CCCCCCCNC(=O)N1c2c(=O)[n-]c(N)nc2NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027846995 561885641 /nfs/dbraw/zinc/88/56/41/561885641.db2.gz CPFMMFCBFMGUPJ-LEWJYISDSA-N -3 3 658.713 1.726 1 0 KDAFHL CCOC(=O)CCCCCCCNC(=O)N1c2c(=O)[n-]c(N)nc2NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027847003 561885649 /nfs/dbraw/zinc/88/56/49/561885649.db2.gz CPFMMFCBFMGUPJ-NHCUHLMSSA-N -3 3 658.713 1.726 1 0 KDAFHL Cc1ccc2c(ccn2CCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(NC(=O)[C@H](Cc3ccc(CP(=O)([O-])[O-])cc3)NC(=O)C(=O)[O-])CCCCC2)c1 ZINC000028010547 561896233 /nfs/dbraw/zinc/89/62/33/561896233.db2.gz FBOQMARWAPUCET-SVBPBHIXSA-N -3 3 740.751 1.125 1 0 KDAFHL CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C[C@@H]4SC(=O)N(CC(=O)[O-])C4=O)cc3)CC2)ccc1[O-] ZINC000028021477 561898522 /nfs/dbraw/zinc/89/85/22/561898522.db2.gz YAMUDQXLOYISEJ-GOTSBHOMSA-N -2 3 592.696 1.747 1 0 KDAFHL CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C[C@H]4SC(=O)N(CC(=O)[O-])C4=O)cc3)CC2)ccc1[O-] ZINC000028021482 561898528 /nfs/dbraw/zinc/89/85/28/561898528.db2.gz YAMUDQXLOYISEJ-XZOQPEGZSA-N -2 3 592.696 1.747 1 0 KDAFHL NC(=O)C[C@H](NC(=O)CCNC(=O)[C@@H](CC(=O)[O-])Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)NCCCc1cccc2ccccc21 ZINC000028116679 561903741 /nfs/dbraw/zinc/90/37/41/561903741.db2.gz QWSFJNCENPNFHZ-VPUSJEBWSA-N -3 3 654.657 1.766 1 0 KDAFHL NC(N)=NOCCOc1ccc2[nH]c(C(=O)NC[C@@H]([N-]S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)[O-])cc2c1 ZINC000028374774 561918946 /nfs/dbraw/zinc/91/89/46/561918946.db2.gz KCRVIBMJQPGDDH-GOSISDBHSA-N -2 3 573.415 1.430 1 0 KDAFHL NC(N)=NOCCOc1ccc2[nH]c(C(=O)NC[C@H]([N-]S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)[O-])cc2c1 ZINC000028374784 561918920 /nfs/dbraw/zinc/91/89/20/561918920.db2.gz KCRVIBMJQPGDDH-SFHVURJKSA-N -2 3 573.415 1.430 1 0 KDAFHL C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccc([O-])c(c2)Oc2ccc(cc2)C[C@@H](C(=O)[O-])NC1=O ZINC000028524631 561930866 /nfs/dbraw/zinc/93/08/66/561930866.db2.gz HKWPLHZZKWJUKV-ARESOWRYSA-N -2 3 543.573 1.611 1 0 KDAFHL C[C@@H](O)[C@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccc([O-])c(c2)Oc2ccc(cc2)C[C@@H](C(=O)[O-])NC1=O ZINC000028524632 561930849 /nfs/dbraw/zinc/93/08/49/561930849.db2.gz HKWPLHZZKWJUKV-LJRRSDMTSA-N -2 3 543.573 1.611 1 0 KDAFHL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](CSc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000028820170 561966046 /nfs/dbraw/zinc/96/60/46/561966046.db2.gz KVEFQOBAQZYEQO-WZFFGLSISA-N -2 3 687.816 1.825 1 0 KDAFHL CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(CCC(=O)[O-])CC3)ccc1OCC)[n-]c2=O ZINC000028895604 561978941 /nfs/dbraw/zinc/97/89/41/561978941.db2.gz OKPMUKKWLRACLK-UHFFFAOYSA-N -2 3 532.623 1.456 1 0 KDAFHL CC(C)CCn1nc(-c2cncs2)c([O-])c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3[N-]2)c1=O ZINC000029038443 561989010 /nfs/dbraw/zinc/98/90/10/561989010.db2.gz BHOZAPTZGMCFHG-UHFFFAOYSA-N -2 3 518.577 1.544 1 0 in-vitro KDAFHL NC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c(-c3cncs3)nn(CCC3CC3)c1=O)[N-]2 ZINC000029038445 561989019 /nfs/dbraw/zinc/98/90/19/561989019.db2.gz FPKLMOBVIOBRSE-UHFFFAOYSA-N -2 3 516.561 1.298 1 0 KDAFHL CC(C)CCn1nc(-c2nccs2)c([O-])c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3[N-]2)c1=O ZINC000029038447 561988983 /nfs/dbraw/zinc/98/89/83/561988983.db2.gz GNIVQIZRIRNBHW-UHFFFAOYSA-N -2 3 518.577 1.544 1 0 KDAFHL NC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c(-c3nccs3)nn(CC3CCC3)c1=O)[N-]2 ZINC000029038449 561989004 /nfs/dbraw/zinc/98/90/04/561989004.db2.gz NSAXUGOSWKBZIE-UHFFFAOYSA-N -2 3 516.561 1.298 1 0 KDAFHL CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc(S(N)(=O)=O)ccc3[N-]2)c1=O ZINC000029046182 561992863 /nfs/dbraw/zinc/99/28/63/561992863.db2.gz NGTHFTIYABHOAF-UHFFFAOYSA-N -2 3 523.618 1.932 1 0 KDAFHL CC[C@@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccc(O)cc1)P(=O)([O-])[O-] ZINC000029048065 561993507 /nfs/dbraw/zinc/99/35/07/561993507.db2.gz ZFRNBYWFOLDQKG-RVMZHNTDSA-N -2 3 535.534 1.539 1 0 KDAFHL CC[C@@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)([O-])[O-] ZINC000029048070 561993420 /nfs/dbraw/zinc/99/34/20/561993420.db2.gz ZFRNBYWFOLDQKG-IUBJVUOCSA-N -2 3 535.534 1.539 1 0 KDAFHL Nc1nc(N)c(CCC[C@H](c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)[C@@H](O)c2nc3ccccc3o2)c(=O)[n-]1 ZINC000029125216 561997329 /nfs/dbraw/zinc/99/73/29/561997329.db2.gz AEBOOIADEBQAJC-GTCCEBARSA-N -3 3 578.582 1.963 1 0 KDAFHL Nc1nc(N)c(CCC[C@@H](c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)[C@@H](O)c2nc3ccccc3o2)c(=O)[n-]1 ZINC000029125217 561997356 /nfs/dbraw/zinc/99/73/56/561997356.db2.gz AEBOOIADEBQAJC-XWFZLUIHSA-N -3 3 578.582 1.963 1 0 KDAFHL Nc1nc(N)c(CCC[C@H](c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)[C@H](O)c2nc3ccccc3o2)c(=O)[n-]1 ZINC000029125218 561997377 /nfs/dbraw/zinc/99/73/77/561997377.db2.gz AEBOOIADEBQAJC-WVBUVRCRSA-N -3 3 578.582 1.963 1 0 KDAFHL Nc1nc(N)c(CCC[C@@H](c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)[C@H](O)c2nc3ccccc3o2)c(=O)[n-]1 ZINC000029125219 561997383 /nfs/dbraw/zinc/99/73/83/561997383.db2.gz AEBOOIADEBQAJC-BPXKWBHBSA-N -3 3 578.582 1.963 1 0 KDAFHL Cc1nc(NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)sc1C(=O)[O-] ZINC000029128242 562000736 /nfs/dbraw/zinc/00/07/36/562000736.db2.gz OIGFHVBOVIECLG-CQHWMIAWSA-N -2 3 676.793 1.040 1 0 KDAFHL CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CC2)ccc1[O-] ZINC000029232352 562009364 /nfs/dbraw/zinc/00/93/64/562009364.db2.gz AZINCISUKKFOHZ-REWPJTCUSA-N -3 3 578.644 1.104 1 0 KDAFHL CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N4CCC[C@H]4C(=O)[O-])cc3)CC2)ccc1[O-] ZINC000029233803 562009487 /nfs/dbraw/zinc/00/94/87/562009487.db2.gz PSTMRGCDBFOIHC-UPVQGACJSA-N -2 3 546.646 1.745 1 0 KDAFHL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000029321433 562013050 /nfs/dbraw/zinc/01/30/50/562013050.db2.gz JKKZAZQQAOJXQC-WZFFGLSISA-N -2 3 655.749 1.276 1 0 KDAFHL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000029321438 562013106 /nfs/dbraw/zinc/01/31/06/562013106.db2.gz FMCSFSQPQPSYTD-WZFFGLSISA-N -2 3 655.749 1.276 1 0 KDAFHL CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029396769 562018796 /nfs/dbraw/zinc/01/87/96/562018796.db2.gz SFOPNYUEWPEABN-DQMQTHDISA-N -2 3 596.681 1.940 1 0 KDAFHL CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc(O)ccc1[O-])C(C)C)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029401476 562019729 /nfs/dbraw/zinc/01/97/29/562019729.db2.gz MWEYTVIFYKBJLT-GXGSBUKKSA-N -2 3 548.637 1.354 1 0 KDAFHL CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029401492 562019758 /nfs/dbraw/zinc/01/97/58/562019758.db2.gz IGXYLFDCIDBGKM-BTUHLANLSA-N -2 3 612.680 1.646 1 0 KDAFHL CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000029401522 562019733 /nfs/dbraw/zinc/01/97/33/562019733.db2.gz IRQOBZRETHTCCY-JGSJVDHVSA-N -2 3 671.748 1.018 1 0 KDAFHL CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC)NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029401818 562019887 /nfs/dbraw/zinc/01/98/87/562019887.db2.gz NJIPEWZPMMYJQQ-LJZWMIMPSA-N -2 3 534.610 1.108 1 0 KDAFHL CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029403298 562020190 /nfs/dbraw/zinc/02/01/90/562020190.db2.gz OGNNSGGTULXEBC-BTAJCFKJSA-N -2 3 546.621 1.204 1 0 KDAFHL CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(C)C)NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029405243 562020608 /nfs/dbraw/zinc/02/06/08/562020608.db2.gz FXWOXHIWWBUZNO-QRDGOAKLSA-N -2 3 562.664 1.744 1 0 KDAFHL CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029405854 562020556 /nfs/dbraw/zinc/02/05/56/562020556.db2.gz FHPAAJGESVVAEV-BTAJCFKJSA-N -2 3 580.704 1.451 1 0 KDAFHL CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029405866 562020596 /nfs/dbraw/zinc/02/05/96/562020596.db2.gz FXWOXHIWWBUZNO-BQSWGBOTSA-N -2 3 562.664 1.744 1 0 KDAFHL CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCNC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029405923 562020667 /nfs/dbraw/zinc/02/06/67/562020667.db2.gz XGJLGMNSCBGXON-BCSOYYNPSA-N -2 3 534.610 1.109 1 0 KDAFHL CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc(O)ccc1[O-])[C@@H](C)CC)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029407183 562020942 /nfs/dbraw/zinc/02/09/42/562020942.db2.gz YSKOXDYPOQMGBV-ONSTXCHFSA-N -2 3 562.664 1.744 1 0 KDAFHL CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029407637 562020893 /nfs/dbraw/zinc/02/08/93/562020893.db2.gz ZHZVICQQQSKWAC-QBVRBKIRSA-N -2 3 562.664 1.889 1 0 KDAFHL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(OCc2ccccc2)c1[O-])C(C)C)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000029558337 562032523 /nfs/dbraw/zinc/03/25/23/562032523.db2.gz DKPPOPVISICJJL-FUDKSRODSA-N -2 3 543.617 1.818 1 0 KDAFHL Cc1cn(C[C@H](N)C(=O)[O-])c(=O)n(Cc2c(Br)c(Br)sc2C(=O)[O-])c1=O ZINC000035323756 562045134 /nfs/dbraw/zinc/04/51/34/562045134.db2.gz VDFYFXPYXBDMBE-ZETCQYMHSA-N -2 3 511.148 1.063 1 0 in-vitro KDAFHL Nc1nc(N)c(CCC[C@@H](C(=O)C(F)(F)F)c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1 ZINC000036348466 562057686 /nfs/dbraw/zinc/05/76/86/562057686.db2.gz GMLVQBYTPQKEQF-OCCSQVGLSA-N -3 3 527.456 1.220 1 0 in-vivo KDAFHL Nc1nc(N)c(CCC[C@H](C(=O)C(F)(F)F)c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1 ZINC000036348469 562057668 /nfs/dbraw/zinc/05/76/68/562057668.db2.gz GMLVQBYTPQKEQF-JSGCOSHPSA-N -3 3 527.456 1.220 1 0 in-vivo KDAFHL Nc1nc(N)c(CCC[C@@H](C(=O)C(F)(F)F)c2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1 ZINC000036348472 562057715 /nfs/dbraw/zinc/05/77/15/562057715.db2.gz GMLVQBYTPQKEQF-TZMCWYRMSA-N -3 3 527.456 1.220 1 0 in-vivo KDAFHL Nc1nc(N)c(CCC[C@H](C(=O)C(F)(F)F)c2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1 ZINC000036348476 562057697 /nfs/dbraw/zinc/05/76/97/562057697.db2.gz GMLVQBYTPQKEQF-GXTWGEPZSA-N -3 3 527.456 1.220 1 0 in-vivo KDAFHL CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCP(=O)([O-])[O-])NC(=O)[C@H]2CCCCN2CC1=O ZINC000038377740 562071711 /nfs/dbraw/zinc/07/17/11/562071711.db2.gz IXRJKFIGTWNWBV-RCIPKSMKSA-N -2 3 661.737 1.918 1 0 KDAFHL CCO[P@](=O)([O-])CC[C@H](NC(=O)c1ccc(NC[C@H]2CNc3nc(N)[n-]c(=O)c3C2)cc1)C(=O)[O-] ZINC000040786110 562079653 /nfs/dbraw/zinc/07/96/53/562079653.db2.gz GPUSXKHIVFTONZ-LRDDRELGSA-N -3 3 508.472 1.256 1 0 KDAFHL CCO[P@](=O)([O-])CC[C@@H](NC(=O)c1ccc(NC[C@H]2CNc3nc(N)[n-]c(=O)c3C2)cc1)C(=O)[O-] ZINC000040786112 562079679 /nfs/dbraw/zinc/07/96/79/562079679.db2.gz GPUSXKHIVFTONZ-BLLLJJGKSA-N -3 3 508.472 1.256 1 0 KDAFHL NC(=O)C1(NC(=O)[C@H](CCCCNC(=O)c2cccc(OCC(=O)[O-])c2)NC(=O)c2cc([O-])cc(O)c2)CCCCC1 ZINC000044053415 562651997 /nfs/dbraw/zinc/65/19/97/562651997.db2.gz QOZZGIJAHXISQU-QHCPKHFHSA-N -2 3 584.626 1.564 1 0 KDAFHL COc1c(N2C[C@@H]3CCC[N@@H+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000044351293 562654591 /nfs/dbraw/zinc/65/45/91/562654591.db2.gz WRTXXPUEPWPHSQ-YVEFUNNKSA-N -4 3 589.450 1.764 1 0 KDAFHL COc1c(N2C[C@@H]3CCC[N@H+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000044351293 562654590 /nfs/dbraw/zinc/65/45/90/562654590.db2.gz WRTXXPUEPWPHSQ-YVEFUNNKSA-N -4 3 589.450 1.764 1 0 KDAFHL CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)O[C@@H](C)[C@@H]1O ZINC000044405627 562656684 /nfs/dbraw/zinc/65/66/84/562656684.db2.gz BHCRVKVXJRBQJR-YPDHAKIYSA-N -3 3 516.455 1.925 1 0 biogenic,in-vitro KDAFHL CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)O[C@@H](C)[C@@H]1O ZINC000044405627 562656683 /nfs/dbraw/zinc/65/66/83/562656683.db2.gz BHCRVKVXJRBQJR-YPDHAKIYSA-N -2 3 516.455 1.925 1 0 biogenic,in-vitro KDAFHL CC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)O[C@H]1C ZINC000044417809 291690894 /nfs/dbraw/zinc/69/08/94/291690894.db2.gz VWQNZPASHLNLEM-WKSZPJAWSA-N -3 3 516.455 1.925 1 0 biogenic,in-vitro KDAFHL CC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)O[C@H]1C ZINC000044417809 291690892 /nfs/dbraw/zinc/69/08/92/291690892.db2.gz VWQNZPASHLNLEM-WKSZPJAWSA-N -2 3 516.455 1.925 1 0 biogenic,in-vitro KDAFHL CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c(N3CCCC3)nn(-c3ccccc3)c1=O)[N-]2 ZINC000044430649 562657601 /nfs/dbraw/zinc/65/76/01/562657601.db2.gz GOQCTJJFPOIODD-UHFFFAOYSA-N -2 3 530.588 1.471 1 0 KDAFHL CCCCS(=O)(=O)[N-][C@@H](CNC(=O)[C@@H]1CN(C(=O)CCCCCNC(=O)OC(C)(C)C)C[C@H]1C(=O)[O-])C(=O)OC(C)(C)C ZINC000049678723 562668602 /nfs/dbraw/zinc/66/86/02/562668602.db2.gz KCBMGZXWVHZEAG-NJYVYQBISA-N -2 3 634.793 1.777 1 0 KDAFHL CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)([O-])[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)CN1CCCCC1 ZINC000049723277 562673151 /nfs/dbraw/zinc/67/31/51/562673151.db2.gz DDHKIVGEYBILJR-DBZAZGPWSA-N -2 3 635.699 1.929 1 0 KDAFHL O=c1[n-]cnc2c1nc(Sc1cccc(C(F)(F)F)c1)n2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000049767515 562677568 /nfs/dbraw/zinc/67/75/68/562677568.db2.gz OXCILSSAJAMLFC-CGEWXTDFSA-N -3 3 524.370 1.430 1 0 KDAFHL O=c1[n-]cnc2c1nc(Sc1cccc(C(F)(F)F)c1)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000049767518 562677564 /nfs/dbraw/zinc/67/75/64/562677564.db2.gz OXCILSSAJAMLFC-SDBHATRESA-N -3 3 524.370 1.430 1 0 KDAFHL CC(C)(C)c1ccc(CSc2nc3c(nc[n-]c3=O)n2[C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1 ZINC000049767556 562677650 /nfs/dbraw/zinc/67/76/50/562677650.db2.gz NHSJZPGNROMXPB-ZIGSKRJUSA-N -3 3 526.508 1.850 1 0 KDAFHL CC(C)(C)c1ccc(CSc2nc3c(nc[n-]c3=O)n2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1 ZINC000049767558 562677627 /nfs/dbraw/zinc/67/76/27/562677627.db2.gz NHSJZPGNROMXPB-NVQRDWNXSA-N -3 3 526.508 1.850 1 0 KDAFHL C[C@]12CC[C@@H]3c4ccc(OC(=O)CC(=O)NC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000049771302 562678085 /nfs/dbraw/zinc/67/80/85/562678085.db2.gz XZXIIXSDVQUKFQ-GBSAAQIZSA-N -4 3 531.435 1.954 1 0 KDAFHL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1ccccc1[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000049776347 562679407 /nfs/dbraw/zinc/67/94/07/562679407.db2.gz JUHFHMHISPGCAP-JONZOVCNSA-N -2 3 732.835 1.546 1 0 KDAFHL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cccc([O-])c1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000049776348 562679401 /nfs/dbraw/zinc/67/94/01/562679401.db2.gz VHQJABYDFRWIDP-QEUNAIBPSA-N -2 3 732.835 1.546 1 0 KDAFHL CCOC(=O)CC[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(-c3cnc(N)[n-]c3=O)cc2)cc1)C(=O)OCC ZINC000049778060 562680864 /nfs/dbraw/zinc/68/08/64/562680864.db2.gz BRACXZZZCYDPRA-NRFANRHFSA-N -2 3 571.612 1.825 1 0 KDAFHL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nc(=O)o[n-]2)c1 ZINC000049778309 562681191 /nfs/dbraw/zinc/68/11/91/562681191.db2.gz WXPDDAQNFBWSRN-WZFFGLSISA-N -2 3 695.774 1.333 1 0 in-vivo KDAFHL NC(=O)C1(NC(=O)[C@H](CCCNC(=O)c2cccc(OCC(=O)[O-])c2)NC(=O)c2cc([O-])cc(O)c2)CCCCC1 ZINC000049780787 562682246 /nfs/dbraw/zinc/68/22/46/562682246.db2.gz QPUPYTRQVPPYLH-QFIPXVFZSA-N -2 3 570.599 1.174 1 0 KDAFHL COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)SCC(=O)NC(P(=O)([O-])[O-])P(=O)([O-])[O-])cn(C3CC3)c21 ZINC000049833025 562687408 /nfs/dbraw/zinc/68/74/08/562687408.db2.gz CQDVGFCOIZHJJX-YVEFUNNKSA-N -3 3 648.543 1.301 1 0 KDAFHL COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C(C(=O)[O-])[C@H]4CC[C@](C)(O)[C@H]43)[C@H](OC(=O)c3ccc([O-])cc3)[C@@H](O)[C@@H]2O)ccc1O ZINC000049833408 562687781 /nfs/dbraw/zinc/68/77/81/562687781.db2.gz WNQDGXDEZSWXSE-PBAPIZBRSA-N -2 3 672.636 1.454 1 0 KDAFHL COc1c(N2CCN(C(=O)OCOC(=O)CCC(P(=O)([O-])[O-])P(=O)([O-])[O-])[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000049841240 562688125 /nfs/dbraw/zinc/68/81/25/562688125.db2.gz KOIUZIOZKSAIBY-ZDUSSCGKSA-N -5 3 679.484 1.792 1 0 KDAFHL COc1c(N2CCN(C(=O)CC(P(=O)([O-])[O-])P(=O)([O-])[O-])[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000049878183 562690470 /nfs/dbraw/zinc/69/04/70/562690470.db2.gz HFCZYAPCZBKYIS-NSHDSACASA-N -5 3 591.422 1.291 1 0 KDAFHL CC(C)(CO[N-]C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O ZINC000049898828 562692923 /nfs/dbraw/zinc/69/29/23/562692923.db2.gz NNQCEXYCYGOORN-CXSMSNRLSA-N -2 3 642.637 1.479 1 0 KDAFHL CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C[C@H]4SC(=O)[N-]C4=O)cc3)CC2)ccc1[O-] ZINC000049925455 562694725 /nfs/dbraw/zinc/69/47/25/562694725.db2.gz LYCJVGDAEAJXKC-FCHUYYIVSA-N -2 3 534.660 1.950 1 0 KDAFHL CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C[C@@H]4SC(=O)[N-]C4=O)cc3)CC2)ccc1[O-] ZINC000049925456 562694734 /nfs/dbraw/zinc/69/47/34/562694734.db2.gz LYCJVGDAEAJXKC-VXKWHMMOSA-N -2 3 534.660 1.950 1 0 KDAFHL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nc(=O)s[n-]2)c1 ZINC000049937611 562694969 /nfs/dbraw/zinc/69/49/69/562694969.db2.gz OARHYVVOMGWABN-WZFFGLSISA-N -2 3 711.842 1.801 1 0 KDAFHL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nc(=S)o[n-]2)c1 ZINC000049937640 562695024 /nfs/dbraw/zinc/69/50/24/562695024.db2.gz YTHXIGISMJMQEH-WZFFGLSISA-N -2 3 711.842 1.916 1 0 KDAFHL COc1c(N2CCN(C(=O)OCOC(=O)CCC(P(=O)([O-])[O-])P(=O)([O-])[O-])[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000058523346 562698563 /nfs/dbraw/zinc/69/85/63/562698563.db2.gz KOIUZIOZKSAIBY-CYBMUJFWSA-N -5 3 679.484 1.792 1 0 KDAFHL COc1c(N2CCN(C(=O)CC(P(=O)([O-])[O-])P(=O)([O-])[O-])[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000058547373 562699081 /nfs/dbraw/zinc/69/90/81/562699081.db2.gz HFCZYAPCZBKYIS-LLVKDONJSA-N -5 3 591.422 1.291 1 0 KDAFHL CC(=O)OC[C@H]1O[C@@H](Oc2cc(-c3oc4cc([O-])cc([O-])c4c(=O)c3O)ccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000058590643 562700367 /nfs/dbraw/zinc/70/03/67/562700367.db2.gz QTGWAQZNUPZBBW-WBPASQONSA-N -2 3 632.527 1.744 1 0 KDAFHL CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)([O-])[O-] ZINC000058661173 562701454 /nfs/dbraw/zinc/70/14/54/562701454.db2.gz ZFRNBYWFOLDQKG-FDMHNHSTSA-N -2 3 535.534 1.539 1 0 in-vitro KDAFHL COc1cc(-c2oc3cc([O-])cc([O-])c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1O ZINC000059733159 291712586 /nfs/dbraw/zinc/71/25/86/291712586.db2.gz IEPFJUWLUIZSOQ-DCLXZINWSA-N -2 3 604.517 1.477 1 0 biogenic,in-vitro KDAFHL CCCCOC(=O)[C@H]1O[C@@H](Oc2c(=O)cc([O-])c3c([O-])cc(-c4ccc(OC)cc4)oc2-3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000059761946 560082286 /nfs/dbraw/zinc/08/22/86/560082286.db2.gz NSUHKBNUFZSKRR-BXXVLEOKSA-N -2 3 532.498 1.410 1 0 biogenic,in-vitro KDAFHL CCCCOC(=O)[C@@H]1O[C@@H](Oc2c(=O)cc([O-])c3c([O-])cc(-c4ccc(OC)cc4)oc2-3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000059761947 560082316 /nfs/dbraw/zinc/08/23/16/560082316.db2.gz NSUHKBNUFZSKRR-RXANJWOQSA-N -2 3 532.498 1.410 1 0 biogenic,in-vitro KDAFHL C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NCCCc1ccc(Cl)c(Cl)c1)C(=O)[O-] ZINC000066113966 562712261 /nfs/dbraw/zinc/71/22/61/562712261.db2.gz AUNWMYXKSKZKQR-NUXNZHGMSA-N -2 3 547.436 1.348 1 0 KDAFHL CC(C)[C@H](NC(=S)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)[O-] ZINC000066114418 562712316 /nfs/dbraw/zinc/71/23/16/562712316.db2.gz NISYTZQXMHYJCD-VFFNRDDGSA-N -2 3 588.727 1.602 1 0 KDAFHL CC(C)[C@H](NC(=S)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NCCc1ccc(Cl)c(Cl)c1)[C@@H](C)O)C(=O)[O-] ZINC000066114421 562712338 /nfs/dbraw/zinc/71/23/38/562712338.db2.gz MQVRLOSWHOLIPR-QAJIRISXSA-N -2 3 607.557 1.755 1 0 KDAFHL CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NCCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)[O-] ZINC000066122805 562712385 /nfs/dbraw/zinc/71/23/85/562712385.db2.gz UQHFYOATKGJEBF-BRQKXJLLSA-N -2 3 586.686 1.191 1 0 KDAFHL CCOC(=O)c1c([O-])c(C(c2ccc(OC)cc2)c2c(=O)[nH]c(N3CCOCC3)c(C(=O)OCC)c2[O-])c(=O)[nH]c1N1CCOCC1 ZINC000082195373 562742710 /nfs/dbraw/zinc/74/27/10/562742710.db2.gz JZXKDWJWBTVFGX-UHFFFAOYSA-N -2 3 654.673 1.690 1 0 KDAFHL CCOC(=O)c1c([O-])c(C(c2ccc(N(C)C)cc2)c2c(=O)[nH]c(N3CCOCC3)c(C(=O)OCC)c2[O-])c(=O)[nH]c1N1CCOCC1 ZINC000082195451 562742759 /nfs/dbraw/zinc/74/27/59/562742759.db2.gz BLTZPOLQKQUFNE-UHFFFAOYSA-N -2 3 667.716 1.747 1 0 KDAFHL COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(OS(=O)(=O)[O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O ZINC000084617755 562744969 /nfs/dbraw/zinc/74/49/69/562744969.db2.gz BDUCLWUALSKWNM-MNPDLOSFSA-N -2 3 562.505 1.839 1 0 KDAFHL COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(OS(=O)(=O)[O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O ZINC000084617757 562744932 /nfs/dbraw/zinc/74/49/32/562744932.db2.gz BDUCLWUALSKWNM-WAABAYLZSA-N -2 3 562.505 1.839 1 0 KDAFHL COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(OS(=O)(=O)[O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O ZINC000084617758 562744934 /nfs/dbraw/zinc/74/49/34/562744934.db2.gz BDUCLWUALSKWNM-HKTJVKLFSA-N -2 3 562.505 1.839 1 0 KDAFHL COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(OS(=O)(=O)[O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O ZINC000084617760 562744944 /nfs/dbraw/zinc/74/49/44/562744944.db2.gz BDUCLWUALSKWNM-AKAGGGOCSA-N -2 3 562.505 1.839 1 0 KDAFHL C[C@@H]1O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)[C@H](O)[C@H](OC(=O)N2CCOCC2)[C@H]1OC(=O)N1CCOCC1 ZINC000084619074 562745204 /nfs/dbraw/zinc/74/52/04/562745204.db2.gz YRGGPPBVBFHEBQ-APXYOUHJSA-N -3 3 658.613 1.736 1 0 KDAFHL C[C@@H]1O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)[C@H](O)[C@H](OC(=O)N2CCOCC2)[C@H]1OC(=O)N1CCOCC1 ZINC000084619074 562745203 /nfs/dbraw/zinc/74/52/03/562745203.db2.gz YRGGPPBVBFHEBQ-APXYOUHJSA-N -2 3 658.613 1.736 1 0 KDAFHL Nn1c(CS(=O)(=O)[N-]c2ccccc2)nnc1CS(=O)(=O)c1c[n-]cc1S(=O)(=O)c1ccccc1 ZINC000084654007 562747124 /nfs/dbraw/zinc/74/71/24/562747124.db2.gz GXJDIJUEJIJVPU-UHFFFAOYSA-N -2 3 536.617 1.069 1 0 KDAFHL Nn1c(CS(=O)(=O)[N-]c2ccc(Cl)cc2)nnc1CS(=O)(=O)c1c[n-]nc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000084729329 562751483 /nfs/dbraw/zinc/75/14/83/562751483.db2.gz OVFQJBSTATXABE-UHFFFAOYSA-N -2 3 606.495 1.770 1 0 KDAFHL Nn1c(CS(=O)(=O)[N-]c2ccc(Cl)cc2)nnc1CS(=O)(=O)c1cn[n-]c1S(=O)(=O)c1ccc(Cl)cc1 ZINC000084729329 562751482 /nfs/dbraw/zinc/75/14/82/562751482.db2.gz OVFQJBSTATXABE-UHFFFAOYSA-N -2 3 606.495 1.770 1 0 KDAFHL COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3cc(N[C@H](C)CO)c(C(=O)[O-])cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c(OCCc2ccccc2)c1[O-] ZINC000085489667 565125034 /nfs/dbraw/zinc/12/50/34/565125034.db2.gz HFEIHHRBGCTNEO-DKYCHXHDSA-N -2 3 689.667 1.271 1 0 biogenic,in-vitro KDAFHL CCNc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(OC)c([O-])c(OCCc4ccccc4)c3O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc1C(=O)[O-] ZINC000085489716 565125125 /nfs/dbraw/zinc/12/51/25/565125125.db2.gz RTNGMNZWLOKMPY-CJLREGCHSA-N -2 3 659.641 1.910 1 0 biogenic,in-vitro KDAFHL COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3cc(O)c(C(=O)[O-])cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c(OCCc2ccccc2)c1[O-] ZINC000085489720 565124855 /nfs/dbraw/zinc/12/48/55/565124855.db2.gz NCCZAONUIKIGKJ-DKWKCZLWSA-N -2 3 632.571 1.184 1 0 biogenic,in-vitro KDAFHL COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@@]2(CCc3c(OC)c([O-])c(OCCc4ccccc4)c(O)c3C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489737 565125052 /nfs/dbraw/zinc/12/50/52/565125052.db2.gz ZUJKUQJWGBTGLK-CPRNXCNVSA-N -2 3 642.610 1.795 1 0 biogenic,in-vitro KDAFHL COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccc(C(=O)[O-])c4c3OCCC4)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c(OCCc2ccccc2)c1[O-] ZINC000085489756 291714076 /nfs/dbraw/zinc/71/40/76/291714076.db2.gz QSRBDYSYYWTTDQ-IHMUFXAHSA-N -2 3 642.610 1.795 1 0 biogenic,in-vitro KDAFHL COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccc(C(=O)[O-])cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c(OCCc2ccccc2)c1[O-] ZINC000085489765 291714088 /nfs/dbraw/zinc/71/40/88/291714088.db2.gz SUVIYOHBIUFAQT-DKWKCZLWSA-N -2 3 616.572 1.478 1 0 biogenic,in-vitro KDAFHL COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccc(C(=O)[O-])cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)cc(OCCc2ccccc2)c1[O-] ZINC000085489800 291714082 /nfs/dbraw/zinc/71/40/82/291714082.db2.gz LXNAEKSOHJEECS-YKONGUHWSA-N -2 3 600.573 1.773 1 0 biogenic,in-vitro KDAFHL COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccc(C(=O)[O-])cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)cc(OCNCCC(C)C)c1[O-] ZINC000085489852 291714066 /nfs/dbraw/zinc/71/40/66/291714066.db2.gz JWOUZTAQVXQWCP-UHPMKFJGSA-N -2 3 595.598 1.123 1 0 biogenic,in-vitro KDAFHL CN[C@H](C(=O)[O-])C(=O)OC[C@@H]1O[C@H](Oc2ccc3c(c2)occ(-c2ccc([O-])cc2)c3=O)[C@@H](OCCc2ccccc2)[C@H](O)[C@H]1O ZINC000085504383 291708358 /nfs/dbraw/zinc/70/83/58/291708358.db2.gz YLGUTDOGJARMCP-CWZAHQLQSA-N -2 3 635.622 1.835 1 0 biogenic,in-vitro KDAFHL O=C([O-])CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc([O-])cc4)coc3c2)[C@@H](OCCc2ccccc2)[C@@](O)(CO)[C@H]1O ZINC000085504392 565129388 /nfs/dbraw/zinc/12/93/88/565129388.db2.gz OTEJHKFKOLBQAW-BOPGGASKSA-N -2 3 636.606 1.999 1 0 biogenic,in-vitro KDAFHL O=C([O-])[C@H](O)C(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc([O-])cc4)coc3c2)[C@@H](OCCc2ccccc2)[C@H](O)[C@H]1O ZINC000085504398 565129427 /nfs/dbraw/zinc/12/94/27/565129427.db2.gz JURPUARAUDVBAX-ZBGOHBHVSA-N -2 3 622.579 1.608 1 0 biogenic,in-vitro KDAFHL CC(C)C[C@H](O)[C@]1(O)[C@H](O)[C@@H](Oc2ccc3c(c2)occ(-c2ccc([O-])cc2)c3=O)O[C@@H](COC(=O)CC(=O)[O-])[C@@H]1O ZINC000085504466 291693552 /nfs/dbraw/zinc/69/35/52/291693552.db2.gz NVNMCBKEADWKGI-CMJQLJMPSA-N -2 3 588.562 1.147 1 0 biogenic,in-vitro KDAFHL CC(C)CCO[C@@H]1[C@@H](Oc2ccc3c(c2)occ(-c2ccc([O-])cc2)c3=O)O[C@@H](COC(=O)CC(=O)[O-])[C@H](O)[C@]1(O)CO ZINC000085504474 565129403 /nfs/dbraw/zinc/12/94/03/565129403.db2.gz NHOJEECVUXBBRE-IJKWVBNESA-N -2 3 602.589 1.803 1 0 biogenic,in-vitro KDAFHL CC(C)c1cc2c(cc1O[C@H]1O[C@@H](COC(=O)CC(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O)occ(-c1ccc([O-])cc1)c2=O ZINC000085504496 291694630 /nfs/dbraw/zinc/69/46/30/291694630.db2.gz NEISUGUGYZGXNB-NBBGBEJASA-N -2 3 544.509 1.493 1 0 biogenic,in-vitro KDAFHL O=C([O-])[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OC5CCCC5)cc4)cc([O-])c-3c(=O)c2OCO)[C@H](O)[C@H](O)[C@@H]1O ZINC000085506492 560074559 /nfs/dbraw/zinc/07/45/59/560074559.db2.gz RVNHVRGWPUXRKI-RHMRMONISA-N -2 3 560.508 1.087 1 0 biogenic,in-vitro KDAFHL COc1ccc(-c2cc([O-])c3c(=O)c(OC4(O)CCCCC4)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]4O)cc-3o2)cc1 ZINC000085506510 560074545 /nfs/dbraw/zinc/07/45/45/560074545.db2.gz RIGSBCREMHPVGV-RHMRMONISA-N -2 3 574.535 1.477 1 0 biogenic,in-vitro KDAFHL CCC1([C@]2(SC[C@H](NC(=O)CC[C@@](N)(O)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])C=C[C@H]3CC(Cc4ccncc4)=C[C@H]4C(=O)OC2=C43)CCCC1 ZINC000085507515 565131049 /nfs/dbraw/zinc/13/10/49/565131049.db2.gz UTGBQJBHGJJKJZ-DPGABVHUSA-N -2 3 698.795 1.526 1 0 biogenic,in-vitro KDAFHL CCC1([C@]2(SC[C@H](NC(=O)CC[C@@](N)(O)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])CC[C@H]3CC(Cc4ccncc4)=C[C@H]4C(=O)OC2=C43)CCCC1 ZINC000085507519 291695750 /nfs/dbraw/zinc/69/57/50/291695750.db2.gz MKBVSRIFVKJKDS-DPGABVHUSA-N -2 3 700.811 1.750 1 0 biogenic,in-vitro KDAFHL N[C@@](O)(CCC(=O)N[C@@H](CS[C@@]12C=C[C@]3(CC(Cc4ccncc4)=C[C@H]4C(=O)OC1=C43)CCCCCC2)C(=O)N[C@@H](O)C(=O)[O-])C(=O)[O-] ZINC000085507537 291727157 /nfs/dbraw/zinc/72/71/57/291727157.db2.gz OBBRTQVMNXHSKB-JVFZTCIASA-N -2 3 684.768 1.280 1 0 biogenic,in-vitro KDAFHL N[C@@](O)(CCC(=O)N[C@@H](CS[C@@H]1CC2CCC(CC2)C[C@H]2CC(Cc3ccncc3)=C[C@H]3C(=O)OC1=C32)C(=O)N[C@@H](O)C(=O)[O-])C(=O)[O-] ZINC000085507538 291727147 /nfs/dbraw/zinc/72/71/47/291727147.db2.gz PRSYXYXGDBLUFM-KXPQGOMQSA-N -2 3 686.784 1.216 1 0 biogenic,in-vitro KDAFHL CCC1([C@@H](SC[C@H](NC(=O)CC[C@@](N)(O)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])C2=C3CCC(Cc4ccncc4)=C[C@H]3C(=O)O2)CCCC1 ZINC000085507548 291695428 /nfs/dbraw/zinc/69/54/28/291695428.db2.gz JQGMKCMWUHQODA-BLSLFVNWSA-N -2 3 674.773 1.360 1 0 biogenic,in-vitro KDAFHL N[C@@](O)(CCC(=O)N[C@@H](CS[C@@H]1CCCCCC[C@H]2CC(Cc3ccncc3)=C(CCCO)[C@H]3C(=O)OC1=C32)C(=O)N[C@@H](O)C(=O)[O-])C(=O)[O-] ZINC000085507552 291727152 /nfs/dbraw/zinc/72/71/52/291727152.db2.gz RXQAQTABZWGOCG-FDMJWXFKSA-N -2 3 718.826 1.112 1 0 biogenic,in-vitro KDAFHL CNCN[C@@H](CCC(=O)N[C@@H](CS[C@@H]1CCCCCC[C@H]2CC(Cc3ccncc3)=C[C@H]3C(=O)OC1=C32)C(=O)N[C@@H](O)C(=O)[O-])C(=O)[O-] ZINC000085507556 565131212 /nfs/dbraw/zinc/13/12/12/565131212.db2.gz OREKBFSTUXLFKB-QFEWAWLHSA-N -2 3 687.816 1.457 1 0 biogenic,in-vitro KDAFHL CCC[C@]1(SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])CC[C@H]2CC(Cc3ccncc3)=C[C@H]3C(=O)OC1=C32 ZINC000085507602 565131781 /nfs/dbraw/zinc/13/17/81/565131781.db2.gz PSOKEQKBZDOZCR-RTBVDHTKSA-N -2 3 673.789 1.067 1 0 biogenic,in-vitro KDAFHL CCC[C@]1(SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])CC[C@H]2CC(Cc3ccccc3)=C[C@H]3C(=O)OC1=C32 ZINC000085507634 565131849 /nfs/dbraw/zinc/13/18/49/565131849.db2.gz NSQBNTFEFDFBLR-KKMADSGTSA-N -2 3 672.801 1.672 1 0 biogenic,in-vitro KDAFHL CCC[C@@H](SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)[O-])C(=O)NCC(=O)[O-])C1=C2CCC(Cc3ccncc3)=C[C@H]2C(=O)O1 ZINC000085507667 565131873 /nfs/dbraw/zinc/13/18/73/565131873.db2.gz RQTHJGVXLNJRAK-NAVOZUGXSA-N -2 3 631.752 1.359 1 0 biogenic,in-vitro KDAFHL CCC1([C@]2(SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])CC[C@H]3CC=C[C@H]4C(=O)OC2=C43)CCCC1 ZINC000085507697 565131685 /nfs/dbraw/zinc/13/16/85/565131685.db2.gz VFQQSAQDUDJNIJ-GYZBJEDDSA-N -2 3 636.768 1.230 1 0 biogenic,in-vitro KDAFHL CCC[C@@H](SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)[O-])C(=O)NCC(=O)[O-])C1=C2CCC(Cc3ccccc3)=C[C@H]2C(=O)O1 ZINC000085507713 565131768 /nfs/dbraw/zinc/13/17/68/565131768.db2.gz GVLICLXVAGNBDJ-WSOYEBOPSA-N -2 3 630.764 1.964 1 0 biogenic,in-vitro KDAFHL CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@@H]4[C@@]5(O)CCC[C@H]5CC[C@]4(O)[C@H](O)[C@H]3O)c2c1[O-] ZINC000085511628 560073797 /nfs/dbraw/zinc/07/37/97/560073797.db2.gz LSPQQZKLAOTYNW-LQXHOTPXSA-N -2 3 502.516 1.636 1 0 biogenic,in-vitro KDAFHL CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@](O)(CC4CCCC4)[C@H](O)[C@H]3O)c2c1[O-] ZINC000085511798 291692358 /nfs/dbraw/zinc/69/23/58/291692358.db2.gz KGYMKYXILRIOAC-UCJMBUIVSA-N -2 3 504.532 1.884 1 0 biogenic,in-vitro KDAFHL Cc1cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c([O-])c1C(=O)CCc1ccccc1 ZINC000085511820 560073617 /nfs/dbraw/zinc/07/36/17/560073617.db2.gz BLHNXYRQXVYDJH-KDLKHPTDSA-N -2 3 512.511 1.546 1 0 biogenic,in-vitro KDAFHL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nc(=S)o[n-]2)c1 ZINC000095538445 562754772 /nfs/dbraw/zinc/75/47/72/562754772.db2.gz CZVXRMPJUHIDKH-JONZOVCNSA-N -2 3 804.927 1.892 1 0 KDAFHL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nc(=O)s[n-]2)c1 ZINC000095538496 562754868 /nfs/dbraw/zinc/75/48/68/562754868.db2.gz UKPWWJQAZULBAL-JONZOVCNSA-N -2 3 804.927 1.778 1 0 KDAFHL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nc(=O)o[n-]2)c1 ZINC000095538504 562754840 /nfs/dbraw/zinc/75/48/40/562754840.db2.gz GJFZGRKVQLFFMP-JONZOVCNSA-N -2 3 788.859 1.309 1 0 KDAFHL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1ccc(O)cc1[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000095542900 562756928 /nfs/dbraw/zinc/75/69/28/562756928.db2.gz WIVUQFWKEBZOBU-JONZOVCNSA-N -2 3 748.834 1.252 1 0 KDAFHL C[C@H]1NC(=O)[C@@H]2Cc3ccc([O-])c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(=O)[O-])NC1=O ZINC000095545351 562758031 /nfs/dbraw/zinc/75/80/31/562758031.db2.gz ATLDLNZCKIPECG-XMPIZRASSA-N -2 3 800.866 1.085 1 0 KDAFHL CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)[O-] ZINC000095550502 562760240 /nfs/dbraw/zinc/76/02/40/562760240.db2.gz RVHUTRSLKRCBPJ-YYTVJKPMSA-N -2 3 784.977 1.628 1 0 KDAFHL CC[C@H](C)[C@H](NC(=O)[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)NC ZINC000095606276 562781999 /nfs/dbraw/zinc/78/19/99/562781999.db2.gz QUXIPOPPZOTUGW-DZLMUYNVSA-N -2 3 792.780 1.077 1 0 KDAFHL COC(=O)N1CCC(NC(=O)[C@@H](CC(=O)[O-])Cc2ccc(CP(=O)([O-])[O-])cc2)(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2ccc3ccccc3c2)CC1 ZINC000095606992 562782560 /nfs/dbraw/zinc/78/25/60/562782560.db2.gz ZZBAWCBCWCEDEZ-IHLOFXLRSA-N -3 3 767.773 1.977 1 0 KDAFHL COCCOC(=O)N1CCC(NC(=O)[C@@H](CC(=O)[O-])Cc2ccc(CP(=O)([O-])[O-])cc2)(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2ccc3ccccc3c2)CC1 ZINC000095606996 562782563 /nfs/dbraw/zinc/78/25/63/562782563.db2.gz AUDIQCCWEQPRPG-ZWXJPIIXSA-N -3 3 811.826 1.994 1 0 KDAFHL CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)[O-] ZINC000095607834 562783161 /nfs/dbraw/zinc/78/31/61/562783161.db2.gz BPFKHXOCMWJLDP-YUGXLDDKSA-N -2 3 766.959 1.137 1 0 KDAFHL CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000095607843 562783186 /nfs/dbraw/zinc/78/31/86/562783186.db2.gz PUNCJPYIOUNMPV-BHONDUSNSA-N -2 3 782.936 1.626 1 0 KDAFHL CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C)CC ZINC000095610489 562784435 /nfs/dbraw/zinc/78/44/35/562784435.db2.gz AVOKTZFWKWXOEX-NWVMJOGISA-N -2 3 795.939 1.125 1 0 KDAFHL CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C)CC ZINC000095610489 562784434 /nfs/dbraw/zinc/78/44/34/562784434.db2.gz AVOKTZFWKWXOEX-NWVMJOGISA-N -2 3 795.939 1.125 1 0 KDAFHL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000095612714 562785783 /nfs/dbraw/zinc/78/57/83/562785783.db2.gz GXOVISHJCLZDRR-JONZOVCNSA-N -2 3 748.834 1.252 1 0 KDAFHL CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(C)C ZINC000095613303 562786208 /nfs/dbraw/zinc/78/62/08/562786208.db2.gz GIBJQEFDKFQJPC-BHONDUSNSA-N -2 3 798.935 1.332 1 0 KDAFHL CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C)CC ZINC000095614593 562786721 /nfs/dbraw/zinc/78/67/21/562786721.db2.gz TVYBVPVQGZUFOL-STYDAYFFSA-N -2 3 795.939 1.125 1 0 KDAFHL CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C)CC ZINC000095614593 562786720 /nfs/dbraw/zinc/78/67/20/562786720.db2.gz TVYBVPVQGZUFOL-STYDAYFFSA-N -2 3 795.939 1.125 1 0 KDAFHL [NH3+][C@@H]1C[C@@H](NC(=O)c2ccc([O-])cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000096902506 562797459 /nfs/dbraw/zinc/79/74/59/562797459.db2.gz FCVHMDURXUOCFY-SOIKWTOOSA-N -4 3 536.493 1.883 1 0 KDAFHL [NH3+][C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000096902506 562797458 /nfs/dbraw/zinc/79/74/58/562797458.db2.gz FCVHMDURXUOCFY-SOIKWTOOSA-N -3 3 536.493 1.883 1 0 KDAFHL CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4[O-])[C@H](C)C3)c(F)c21 ZINC000096930192 562803208 /nfs/dbraw/zinc/80/32/08/562803208.db2.gz GFYVUUIDAYNQRN-GFCCVEGCSA-N -2 3 505.474 1.860 1 0 KDAFHL Cn1cnc(S(=O)(=O)[N-]CCCn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc2C(C)(C)C)c1 ZINC000096940410 562804934 /nfs/dbraw/zinc/80/49/34/562804934.db2.gz WTTACYODHNPAOA-UHFFFAOYSA-N -2 3 520.587 1.418 1 0 KDAFHL COc1c(N2CCN(C(=O)O[C@H](C)OC(=O)CCCC(=O)NC(P(=O)([O-])[O-])P(=O)([O-])[O-])[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000195426228 562871850 /nfs/dbraw/zinc/87/18/50/562871850.db2.gz MWGKKKPJDDVFKD-LSDHHAIUSA-N -5 3 750.563 1.644 1 0 KDAFHL C/C(=C\c1ccc(C2(C(F)(F)F)N=N2)cc1[O-])C(=O)NCCN[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000205673589 562875666 /nfs/dbraw/zinc/87/56/66/562875666.db2.gz QDPOXYYRHFMGIU-JZZLMMGGSA-N -4 3 817.461 1.075 1 0 KDAFHL Cc1ccccc1CO[P@](=O)(N[C@@H](C)C(=O)[O-])OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O ZINC000219150849 562877986 /nfs/dbraw/zinc/87/79/86/562877986.db2.gz IYXSHANFJKDOQA-BGCVCCBSSA-N -2 3 501.404 1.037 1 0 KDAFHL CCCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1 ZINC000299834709 562886555 /nfs/dbraw/zinc/88/65/55/562886555.db2.gz SKNBRDIKQPUDKK-XNIJJKJLSA-N -4 3 621.439 1.154 1 0 KDAFHL O=P([O-])([O-])C(Nc1ccc(Sc2ccc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc2)cc1)P(=O)([O-])[O-] ZINC000299836850 562887337 /nfs/dbraw/zinc/88/73/37/562887337.db2.gz ICVMNIRLRHXBJU-UHFFFAOYSA-N -8 3 564.279 1.940 1 0 KDAFHL COc1cc(-c2ccc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])c(OC)c2)ccc1NC(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000299837784 562887608 /nfs/dbraw/zinc/88/76/08/562887608.db2.gz KUEWSYOYVNDRAJ-UHFFFAOYSA-N -8 3 592.264 1.473 1 0 KDAFHL O=P([O-])([O-])C(Nc1ccc(-c2ccc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc2)cc1)P(=O)([O-])[O-] ZINC000299837827 562887633 /nfs/dbraw/zinc/88/76/33/562887633.db2.gz LFSDKGDGSIHDOP-UHFFFAOYSA-N -8 3 532.212 1.455 1 0 KDAFHL O=P([O-])([O-])C(Nc1ccc(Oc2ccc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc2)cc1)P(=O)([O-])[O-] ZINC000299838483 562887821 /nfs/dbraw/zinc/88/78/21/562887821.db2.gz MRMYRLMNICMELP-UHFFFAOYSA-N -8 3 548.211 1.581 1 0 KDAFHL O=P([O-])([O-])C(Nc1ccc(CCc2ccc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc2)cc1)P(=O)([O-])[O-] ZINC000299840698 562888594 /nfs/dbraw/zinc/88/85/94/562888594.db2.gz YTERGACBBKEKCB-UHFFFAOYSA-N -8 3 560.266 1.574 1 0 KDAFHL O=P([O-])([O-])C(Nc1ccc(Cc2ccc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc2)cc1)P(=O)([O-])[O-] ZINC000299840737 562888632 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