smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([C@H](N)[P@](=O)([O-])C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000013807060 562995349 /nfs/dbraw/zinc/99/53/49/562995349.db2.gz VFCWFKWCJNVXHO-DSNGMDLFSA-N -2 3 494.528 3.894 1 0 JHAFHL CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)[C@](O)(CC(=O)[O-])CCCC2 ZINC000029342545 563101161 /nfs/dbraw/zinc/10/11/61/563101161.db2.gz CYNYOKRAMQHBKF-AREMUKBSSA-N -2 3 472.549 3.730 1 0 JHAFHL CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)[C@](O)(CC(=O)[O-])CCCC2 ZINC000029342545 563101162 /nfs/dbraw/zinc/10/11/62/563101162.db2.gz CYNYOKRAMQHBKF-AREMUKBSSA-N -2 3 472.549 3.730 1 0 JHAFHL O=C1[N-]C(=O)c2c1c1c3cc(O)ccc3n(CCCc3nnn[n-]3)c1cc2-c1ccccc1Cl ZINC000038748737 563135380 /nfs/dbraw/zinc/13/53/80/563135380.db2.gz VUNCSLBXILQSKB-UHFFFAOYSA-N -2 3 472.892 3.850 1 0 JHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OCCCCc2ccc(O)cc2)cc1[O-] ZINC000013760681 581099725 /nfs/dbraw/zinc/09/97/25/581099725.db2.gz ORVUCMUEXPKXML-UHFFFAOYSA-N -4 3 466.442 3.618 1 0 JHAFHL Cc1ccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])cc1 ZINC000014957023 563007843 /nfs/dbraw/zinc/00/78/43/563007843.db2.gz FGURUUFOCDEVRF-QGZVFWFLSA-N -2 3 458.474 3.838 1 0 JHAFHL Cc1ccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])cc1 ZINC000014957023 563007844 /nfs/dbraw/zinc/00/78/44/563007844.db2.gz FGURUUFOCDEVRF-QGZVFWFLSA-N -2 3 458.474 3.838 1 0 JHAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1[C@@H](O)CC(=O)[O-] ZINC000013832855 563000119 /nfs/dbraw/zinc/00/01/19/563000119.db2.gz BLZJUMPWQGMUEQ-QFIPXVFZSA-N -2 3 458.522 3.853 1 0 JHAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1[C@@H](O)CC(=O)[O-] ZINC000013832855 563000121 /nfs/dbraw/zinc/00/01/21/563000121.db2.gz BLZJUMPWQGMUEQ-QFIPXVFZSA-N -2 3 458.522 3.853 1 0 JHAFHL COc1ccc(F)cc1-c1cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1[O-] ZINC000014957016 563007802 /nfs/dbraw/zinc/00/78/02/563007802.db2.gz ODBZBTDUGBBIBM-AWEZNQCLSA-N -2 3 492.463 3.677 1 0 JHAFHL COc1ccc(F)cc1-c1cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1[O-] ZINC000014957016 563007803 /nfs/dbraw/zinc/00/78/03/563007803.db2.gz ODBZBTDUGBBIBM-AWEZNQCLSA-N -2 3 492.463 3.677 1 0 JHAFHL N[C@H](c1ccccc1)[P@](=O)([O-])C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCC(=O)[O-] ZINC000029209624 563098488 /nfs/dbraw/zinc/09/84/88/563098488.db2.gz NIIDEJBIXSLRGB-VWNXMTODSA-N -2 3 466.474 3.641 1 0 JHAFHL Cc1nn(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(=NC(=O)c2ccccc2C(=O)[O-])s1 ZINC000049882043 563204656 /nfs/dbraw/zinc/20/46/56/563204656.db2.gz DSRNXYISJHZKHH-QPLCGJKRSA-N -2 3 497.540 3.588 1 0 JHAFHL Cc1nn(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(=NC(=O)c2ccccc2C(=O)[O-])s1 ZINC000049882043 563204657 /nfs/dbraw/zinc/20/46/57/563204657.db2.gz DSRNXYISJHZKHH-QPLCGJKRSA-N -2 3 497.540 3.588 1 0 JHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@H]2Oc2ccc(O)cc2)cc1[O-] ZINC000029466844 563104210 /nfs/dbraw/zinc/10/42/10/563104210.db2.gz NIUBYBAPAVVDMG-RTWAWAEBSA-N -4 3 494.452 3.595 1 0 JHAFHL N[C@H](c1ccccc1)[P@@](=O)([O-])C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000036350313 563126773 /nfs/dbraw/zinc/12/67/73/563126773.db2.gz ZCWSCSISGQAJNC-HJOGWXRNSA-N -2 3 480.501 3.585 1 0 JHAFHL O=c1c(O)c(-c2ccc([O-])c(Cc3ccccc3)c2)oc2cc([O-])cc(O[C@@H](CO)CCCO)c12 ZINC000085569432 560069857 /nfs/dbraw/zinc/06/98/57/560069857.db2.gz SQGZGPCAKBNMCX-HXUWFJFHSA-N -2 3 478.497 3.680 1 0 biogenic,in-vitro JHAFHL CC(C)C(=O)N(CCCCc1nnn[n-]1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682579 562984271 /nfs/dbraw/zinc/98/42/71/562984271.db2.gz ALXBZVHAMLWFLJ-UHFFFAOYSA-N -2 3 453.387 3.524 1 0 JHAFHL CC(C)C(=O)N(CCCCc1nn[n-]n1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682579 562984272 /nfs/dbraw/zinc/98/42/72/562984272.db2.gz ALXBZVHAMLWFLJ-UHFFFAOYSA-N -2 3 453.387 3.524 1 0 JHAFHL CCN(CC)CC[S@](=O)c1cc(F)ccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964758 563008986 /nfs/dbraw/zinc/00/89/86/563008986.db2.gz IKZNWNKZLIJMJT-JGCGQSQUSA-N -2 3 496.626 3.653 1 0 JHAFHL CCCCc1nc2ccn(CC(=O)[O-])c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013736758 562985918 /nfs/dbraw/zinc/98/59/18/562985918.db2.gz MEIWZVPKRQJOOT-UHFFFAOYSA-N -2 3 483.532 3.521 1 0 JHAFHL CCCCc1nc2ccn(CC(=O)[O-])c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013736758 562985919 /nfs/dbraw/zinc/98/59/19/562985919.db2.gz MEIWZVPKRQJOOT-UHFFFAOYSA-N -2 3 483.532 3.521 1 0 JHAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(F)cc(F)c4)c3[O-])nc2c1 ZINC000014956901 563007750 /nfs/dbraw/zinc/00/77/50/563007750.db2.gz ZLNHFHLDTQEYRH-INIZCTEOSA-N -2 3 480.427 3.808 1 0 JHAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(F)cc(F)c4)c3[O-])[nH]c2c1 ZINC000014956901 563007751 /nfs/dbraw/zinc/00/77/51/563007751.db2.gz ZLNHFHLDTQEYRH-INIZCTEOSA-N -2 3 480.427 3.808 1 0 JHAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(OP(=O)([O-])[O-])c4)c3[O-])cc2c1 ZINC000026376095 563026104 /nfs/dbraw/zinc/02/61/04/563026104.db2.gz POVFJRKQEYTKEW-UHFFFAOYSA-N -3 3 481.401 3.590 1 0 JHAFHL O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCN(CCc1ccc(OCc3ccccc3)cc1)C2 ZINC000013491487 562969475 /nfs/dbraw/zinc/96/94/75/562969475.db2.gz ZPSZKIFZEQHZPZ-UHFFFAOYSA-N -2 3 480.542 3.649 1 0 JHAFHL C[C@](N)(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCc2ccc(-c3cccs3)cc2)cc1 ZINC000040402963 563139610 /nfs/dbraw/zinc/13/96/10/563139610.db2.gz ZNOXQVCFFIUBDB-QFIPXVFZSA-N -2 3 476.491 3.802 1 0 JHAFHL O=C(NC1CCCCC1)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[n-]c3=O)cc2Cl)ccc1[O-] ZINC000013487255 562967685 /nfs/dbraw/zinc/96/76/85/562967685.db2.gz ZTEALGGSHRFOOF-UHFFFAOYSA-N -2 3 491.331 3.788 1 0 JHAFHL COc1cc([C@H]2Oc3c(cc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)cc3O)[C@H]2CO)ccc1O ZINC000014560047 563005962 /nfs/dbraw/zinc/00/59/62/563005962.db2.gz GFENFUMHFBPKMO-OYLFLEFRSA-N -2 3 464.426 3.501 1 0 JHAFHL Cc1ccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])cc1 ZINC000014957026 563007834 /nfs/dbraw/zinc/00/78/34/563007834.db2.gz FGURUUFOCDEVRF-KRWDZBQOSA-N -2 3 458.474 3.838 1 0 JHAFHL Cc1ccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])cc1 ZINC000014957026 563007835 /nfs/dbraw/zinc/00/78/35/563007835.db2.gz FGURUUFOCDEVRF-KRWDZBQOSA-N -2 3 458.474 3.838 1 0 JHAFHL COc1ccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])cc1 ZINC000014957079 563007916 /nfs/dbraw/zinc/00/79/16/563007916.db2.gz XSPQZTPEIVTUKK-KRWDZBQOSA-N -2 3 474.473 3.538 1 0 JHAFHL CC(=O)c1ccccc1-c1cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1[O-] ZINC000014957087 563007941 /nfs/dbraw/zinc/00/79/41/563007941.db2.gz PEBAPLZXXYWDMC-KRWDZBQOSA-N -2 3 486.484 3.732 1 0 JHAFHL C[C@@H](CCc1ccc(O)cc1)OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2C(=O)[O-])c([O-])c1 ZINC000013760679 562989510 /nfs/dbraw/zinc/98/95/10/562989510.db2.gz TXVBBLNFLUZGIT-ZDUSSCGKSA-N -4 3 466.442 3.616 1 0 JHAFHL COc1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])c1 ZINC000036242969 563124895 /nfs/dbraw/zinc/12/48/95/563124895.db2.gz ZINRKMQKYFVMPO-KRWDZBQOSA-N -2 3 474.473 3.538 1 0 JHAFHL COc1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])c1 ZINC000036242969 563124897 /nfs/dbraw/zinc/12/48/97/563124897.db2.gz ZINRKMQKYFVMPO-KRWDZBQOSA-N -2 3 474.473 3.538 1 0 JHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1ccc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1 ZINC000026578274 563031101 /nfs/dbraw/zinc/03/11/01/563031101.db2.gz IDYKIRFVJVFVPN-IRLDBZIGSA-N -3 3 489.480 3.535 1 0 JHAFHL CCc1c(CC(N)=O)c2cc(OCCCP(=O)([O-])[O-])ccc2n1Cc1cccc(Cl)c1 ZINC000013445975 562964157 /nfs/dbraw/zinc/96/41/57/562964157.db2.gz IVZSEHGWSBAWDT-UHFFFAOYSA-N -2 3 464.886 3.880 1 0 JHAFHL O=C(NCCc1ccccc1)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)([O-])[O-] ZINC000027557300 563046527 /nfs/dbraw/zinc/04/65/27/563046527.db2.gz HOCVXASZKIVCBN-NRFANRHFSA-N -2 3 452.447 3.581 1 0 JHAFHL O=C([O-])CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC[P@](=O)([O-])Oc1ccccc1 ZINC000027559726 563046689 /nfs/dbraw/zinc/04/66/89/563046689.db2.gz KQQQDEPAGWLQFV-QHCPKHFHSA-N -2 3 482.473 3.667 1 0 JHAFHL O=C([O-])CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC[P@](=O)([O-])OCc1ccccc1 ZINC000013734523 562985782 /nfs/dbraw/zinc/98/57/82/562985782.db2.gz MJTAUYCTMXXZRR-DEOSSOPVSA-N -2 3 496.500 3.805 1 0 JHAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1[C@H](O)CC(=O)[O-] ZINC000013832856 563000171 /nfs/dbraw/zinc/00/01/71/563000171.db2.gz BLZJUMPWQGMUEQ-JOCHJYFZSA-N -2 3 458.522 3.853 1 0 JHAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1[C@H](O)CC(=O)[O-] ZINC000013832856 563000172 /nfs/dbraw/zinc/00/01/72/563000172.db2.gz BLZJUMPWQGMUEQ-JOCHJYFZSA-N -2 3 458.522 3.853 1 0 JHAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(F)cc(F)c4)c3[O-])nc2c1 ZINC000014956897 563007746 /nfs/dbraw/zinc/00/77/46/563007746.db2.gz ZLNHFHLDTQEYRH-MRXNPFEDSA-N -2 3 480.427 3.808 1 0 JHAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(F)cc(F)c4)c3[O-])[nH]c2c1 ZINC000014956897 563007747 /nfs/dbraw/zinc/00/77/47/563007747.db2.gz ZLNHFHLDTQEYRH-MRXNPFEDSA-N -2 3 480.427 3.808 1 0 JHAFHL CCN(CC)CC[S@@](=O)c1cc(F)ccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964754 563008998 /nfs/dbraw/zinc/00/89/98/563008998.db2.gz IKZNWNKZLIJMJT-YTTGMZPUSA-N -2 3 496.626 3.653 1 0 JHAFHL COc1cc([C@@H]2Oc3c(cc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)cc3O)[C@@H]2CO)ccc1O ZINC000014560038 563005985 /nfs/dbraw/zinc/00/59/85/563005985.db2.gz GFENFUMHFBPKMO-OWJWWREXSA-N -2 3 464.426 3.501 1 0 JHAFHL CCN(CC)CCOC(=O)Nc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964723 563008754 /nfs/dbraw/zinc/00/87/54/563008754.db2.gz TZULBJXWFPUTCO-UHFFFAOYSA-N -2 3 489.594 3.955 1 0 JHAFHL CCNC(=O)c1noc(-c2cc(Cl)c([O-])cc2[O-])c1-c1ccc(CN2CCOCC2)cc1 ZINC000014974863 563010151 /nfs/dbraw/zinc/01/01/51/563010151.db2.gz APGOABVITLQCKW-UHFFFAOYSA-N -2 3 457.914 3.655 1 0 in-vivo JHAFHL O=C([O-])C[C@@H]1CCc2cc(OCCCOc3ccc4c(c3)ON[C@@]4([O-])C(F)(F)F)ccc21 ZINC000014977238 563010566 /nfs/dbraw/zinc/01/05/66/563010566.db2.gz JXUHAEOELQCJNF-QKKBWIMNSA-N -2 3 453.413 3.643 1 0 JHAFHL O=C([O-])CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC[P@](=O)([O-])OCc1ccccc1 ZINC000027558443 563046656 /nfs/dbraw/zinc/04/66/56/563046656.db2.gz MJTAUYCTMXXZRR-XMMPIXPASA-N -2 3 496.500 3.805 1 0 JHAFHL CCCc1nc(-n2cccc2C(=O)[O-])c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832361 562999763 /nfs/dbraw/zinc/99/97/63/562999763.db2.gz RFIZBGGCOVRMMX-UHFFFAOYSA-N -3 3 497.515 3.918 1 0 JHAFHL CCCc1nc(-n2cccc2C(=O)[O-])c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832361 562999764 /nfs/dbraw/zinc/99/97/64/562999764.db2.gz RFIZBGGCOVRMMX-UHFFFAOYSA-N -3 3 497.515 3.918 1 0 JHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@@H]2Oc2ccc(O)cc2)cc1[O-] ZINC000029466840 563104226 /nfs/dbraw/zinc/10/42/26/563104226.db2.gz NIUBYBAPAVVDMG-SFTDATJTSA-N -4 3 494.452 3.595 1 0 JHAFHL C[C@](N)(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCc2cccc(-c3ccccc3)c2)cc1 ZINC000040403771 563139804 /nfs/dbraw/zinc/13/98/04/563139804.db2.gz HNUMNOXATVCULK-DEOSSOPVSA-N -2 3 470.462 3.740 1 0 JHAFHL COc1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1[O-] ZINC000002047584 562924653 /nfs/dbraw/zinc/92/46/53/562924653.db2.gz HVNXYZZCSQONQC-OAHLLOKOSA-N -2 3 474.473 3.538 1 0 in-vivo JHAFHL COc1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1[O-] ZINC000002047584 562924654 /nfs/dbraw/zinc/92/46/54/562924654.db2.gz HVNXYZZCSQONQC-OAHLLOKOSA-N -2 3 474.473 3.538 1 0 in-vivo JHAFHL O=C([O-])C1N=C(c2sccc2NC(=O)OCc2c(Cl)cccc2Cl)[N-]C(=O)C1=O ZINC000003583367 562927219 /nfs/dbraw/zinc/92/72/19/562927219.db2.gz SBPHTZDKEFBAPI-UHFFFAOYSA-N -2 3 456.263 3.958 1 0 JHAFHL COCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832277 562999631 /nfs/dbraw/zinc/99/96/31/562999631.db2.gz CQVYWHLMVCYJCP-UHFFFAOYSA-N -2 3 454.490 3.819 1 0 JHAFHL COCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832277 562999632 /nfs/dbraw/zinc/99/96/32/562999632.db2.gz CQVYWHLMVCYJCP-UHFFFAOYSA-N -2 3 454.490 3.819 1 0 JHAFHL CC(=O)c1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1[O-] ZINC000014957083 563007912 /nfs/dbraw/zinc/00/79/12/563007912.db2.gz PEBAPLZXXYWDMC-QGZVFWFLSA-N -2 3 486.484 3.732 1 0 JHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1ccc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc([O-])cc2)cc1 ZINC000026578272 563031114 /nfs/dbraw/zinc/03/11/14/563031114.db2.gz IDYKIRFVJVFVPN-RBBKRZOGSA-N -3 3 489.480 3.535 1 0 JHAFHL CC(C)C[C@H](N[C@@H](CCCc1ccccc1)C(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000029406328 563102882 /nfs/dbraw/zinc/10/28/82/563102882.db2.gz DSXKSFIYYZVWMO-SDHOMARFSA-N -2 3 493.604 3.760 1 0 JHAFHL C[C@H](CCc1ccc(O)cc1)OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2C(=O)[O-])c([O-])c1 ZINC000013760680 562989472 /nfs/dbraw/zinc/98/94/72/562989472.db2.gz TXVBBLNFLUZGIT-CYBMUJFWSA-N -4 3 466.442 3.616 1 0 JHAFHL CCN(CC)CC[S@@](=O)c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964747 563008884 /nfs/dbraw/zinc/00/88/84/563008884.db2.gz TZIRGPQGPAYVQD-HKBQPEDESA-N -2 3 478.636 3.514 1 0 JHAFHL CCCc1nc(C)n2nc(C(=O)[O-])nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013737996 562986417 /nfs/dbraw/zinc/98/64/17/562986417.db2.gz CHECPEUXCDYWJK-UHFFFAOYSA-N -2 3 454.494 3.521 1 0 JHAFHL CCCc1nc(C)n2nc(C(=O)[O-])nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013737996 562986418 /nfs/dbraw/zinc/98/64/18/562986418.db2.gz CHECPEUXCDYWJK-UHFFFAOYSA-N -2 3 454.494 3.521 1 0 JHAFHL N[C@@H](c1ccccc1)[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])c1ccccc1 ZINC000013807143 562995336 /nfs/dbraw/zinc/99/53/36/562995336.db2.gz MCSFXEVFQLCQGU-XPWALMASSA-N -2 3 466.474 3.715 1 0 JHAFHL CCCCc1nn(CCCCCC(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832241 562999647 /nfs/dbraw/zinc/99/96/47/562999647.db2.gz JPWZETSNZSSAFU-UHFFFAOYSA-N -2 3 489.580 3.928 1 0 JHAFHL CCCCc1nn(CCCCCC(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832241 562999648 /nfs/dbraw/zinc/99/96/48/562999648.db2.gz JPWZETSNZSSAFU-UHFFFAOYSA-N -2 3 489.580 3.928 1 0 JHAFHL CC(=O)c1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])c1 ZINC000014956851 563007645 /nfs/dbraw/zinc/00/76/45/563007645.db2.gz YZJXJVFIOXDWAC-GOSISDBHSA-N -2 3 486.484 3.732 1 0 JHAFHL CC(=O)c1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])c1 ZINC000014956851 563007646 /nfs/dbraw/zinc/00/76/46/563007646.db2.gz YZJXJVFIOXDWAC-GOSISDBHSA-N -2 3 486.484 3.732 1 0 JHAFHL COc1ccc(F)cc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1[O-] ZINC000014957012 563007806 /nfs/dbraw/zinc/00/78/06/563007806.db2.gz ODBZBTDUGBBIBM-CQSZACIVSA-N -2 3 492.463 3.677 1 0 JHAFHL COc1ccc(F)cc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1[O-] ZINC000014957012 563007807 /nfs/dbraw/zinc/00/78/07/563007807.db2.gz ODBZBTDUGBBIBM-CQSZACIVSA-N -2 3 492.463 3.677 1 0 JHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@@H]2Oc2ccc(O)cc2)cc1[O-] ZINC000029466836 563104230 /nfs/dbraw/zinc/10/42/30/563104230.db2.gz NIUBYBAPAVVDMG-LEWJYISDSA-N -4 3 494.452 3.595 1 0 JHAFHL CCCC(=O)c1c([O-])c(Cc2c(O)c(C(C)=O)c([O-])c(C)c2OC)c(O)c2c1OC(C)(C)[C@@H](O)C2 ZINC000031495582 563108120 /nfs/dbraw/zinc/10/81/20/563108120.db2.gz WZTNWSOEOKNXLK-KRWDZBQOSA-N -2 3 488.533 3.677 1 0 JHAFHL COc1cc2cc(C(=O)c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3)c(=O)oc2cc1[O-] ZINC000049112285 563202415 /nfs/dbraw/zinc/20/24/15/563202415.db2.gz DFEXCQRPKBHOHZ-UHFFFAOYSA-N -2 3 465.483 3.847 1 0 JHAFHL CCCCc1nn([C@H](C(=O)[O-])C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832689 562999964 /nfs/dbraw/zinc/99/99/64/562999964.db2.gz XSILPQTUKBRCSE-QFIPXVFZSA-N -2 3 475.553 3.565 1 0 JHAFHL CCCCc1nn([C@H](C(=O)[O-])C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832689 562999965 /nfs/dbraw/zinc/99/99/65/562999965.db2.gz XSILPQTUKBRCSE-QFIPXVFZSA-N -2 3 475.553 3.565 1 0 JHAFHL C[C@](N)(COP(=O)([O-])[O-])C(=O)Nc1ccc(C(=O)CCc2ccc(-c3ccccc3)cc2)cc1 ZINC000049070262 563201203 /nfs/dbraw/zinc/20/12/03/563201203.db2.gz KNLPKQCGTFMRRN-VWLOTQADSA-N -2 3 482.473 3.934 1 0 JHAFHL O=P([O-])([O-])C[P@](=O)([O-])CCCNc1nc2c(ncn2C2CCCC2)c(Nc2ccccc2)n1 ZINC000013538698 562972927 /nfs/dbraw/zinc/97/29/27/562972927.db2.gz KXQJOSUYJXZIHG-UHFFFAOYSA-N -3 3 494.429 3.893 1 0 JHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2Oc2ccc(O)cc2)cc1[O-] ZINC000013760683 562989485 /nfs/dbraw/zinc/98/94/85/562989485.db2.gz NIUBYBAPAVVDMG-NHCUHLMSSA-N -4 3 494.452 3.595 1 0 JHAFHL CC(C)C[C@H](N[C@H](CCCc1ccccc1)C(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000029406331 563102917 /nfs/dbraw/zinc/10/29/17/563102917.db2.gz DSXKSFIYYZVWMO-DSITVLBTSA-N -2 3 493.604 3.760 1 0 JHAFHL C[C@](N)(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1 ZINC000038240519 563133478 /nfs/dbraw/zinc/13/34/78/563133478.db2.gz WJTKHEJZIPMAKN-QHCPKHFHSA-N -2 3 456.435 3.698 1 0 JHAFHL CCN(CC)CC[S@](=O)c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964751 563008920 /nfs/dbraw/zinc/00/89/20/563008920.db2.gz TZIRGPQGPAYVQD-WJOKGBTCSA-N -2 3 478.636 3.514 1 0 JHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1ccc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc([O-])cc2)cc1 ZINC000026578273 563031095 /nfs/dbraw/zinc/03/10/95/563031095.db2.gz IDYKIRFVJVFVPN-UNMCSNQZSA-N -3 3 489.480 3.535 1 0 JHAFHL O=P([O-])([O-])CCn1c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2c2c1CCCC2 ZINC000028137943 563057739 /nfs/dbraw/zinc/05/77/39/563057739.db2.gz LSMLJBMSLNKFNQ-UHFFFAOYSA-N -3 3 452.444 3.638 1 0 JHAFHL CC(C)CC(=O)NC([N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)(C(F)(F)F)C(F)(F)F ZINC000001645400 562922263 /nfs/dbraw/zinc/92/22/63/562922263.db2.gz CPAKZZASGNMFCD-UHFFFAOYSA-N -2 3 499.437 3.673 1 0 JHAFHL CCCCc1nn(-c2ccccc2C(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832650 562999893 /nfs/dbraw/zinc/99/98/93/562999893.db2.gz MFYOOXJZGZRPSX-UHFFFAOYSA-N -2 3 495.543 3.970 1 0 JHAFHL CCCCc1nn(-c2ccccc2C(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832650 562999895 /nfs/dbraw/zinc/99/98/95/562999895.db2.gz MFYOOXJZGZRPSX-UHFFFAOYSA-N -2 3 495.543 3.970 1 0 JHAFHL COc1cc([C@@H]2Oc3c(cc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)cc3O)[C@H]2CO)ccc1O ZINC000014560044 563005990 /nfs/dbraw/zinc/00/59/90/563005990.db2.gz GFENFUMHFBPKMO-MYYSRTQBSA-N -2 3 464.426 3.501 1 0 JHAFHL Cc1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])c1 ZINC000014956872 563007810 /nfs/dbraw/zinc/00/78/10/563007810.db2.gz WNBXSHDGFJUTNR-KRWDZBQOSA-N -2 3 458.474 3.838 1 0 JHAFHL Cc1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])c1 ZINC000014956872 563007811 /nfs/dbraw/zinc/00/78/11/563007811.db2.gz WNBXSHDGFJUTNR-KRWDZBQOSA-N -2 3 458.474 3.838 1 0 JHAFHL COc1ccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])cc1 ZINC000014957075 563007925 /nfs/dbraw/zinc/00/79/25/563007925.db2.gz XSPQZTPEIVTUKK-QGZVFWFLSA-N -2 3 474.473 3.538 1 0 JHAFHL CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)[C@@](O)(CC(=O)[O-])CCCC2 ZINC000029342547 563101176 /nfs/dbraw/zinc/10/11/76/563101176.db2.gz CYNYOKRAMQHBKF-SANMLTNESA-N -2 3 472.549 3.730 1 0 JHAFHL CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)[C@@](O)(CC(=O)[O-])CCCC2 ZINC000029342547 563101178 /nfs/dbraw/zinc/10/11/78/563101178.db2.gz CYNYOKRAMQHBKF-SANMLTNESA-N -2 3 472.549 3.730 1 0 JHAFHL Cc1c2c([O-])cc([O-])cc2oc(=O)c1N1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000045374260 563194080 /nfs/dbraw/zinc/19/40/80/563194080.db2.gz KSYPZUSWGPINBF-UHFFFAOYSA-N -2 3 479.411 3.765 1 0 JHAFHL N[C@H](c1ccccc1)[P@@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])c1ccccc1 ZINC000002004241 562924405 /nfs/dbraw/zinc/92/44/05/562924405.db2.gz MCSFXEVFQLCQGU-VJBWXMMDSA-N -2 3 466.474 3.715 1 0 JHAFHL CC(C)Oc1nc2ccc(C(=O)[O-])cn2c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029546728 563106017 /nfs/dbraw/zinc/10/60/17/563106017.db2.gz QKOFEJWFWQJZCB-UHFFFAOYSA-N -2 3 482.500 3.618 1 0 JHAFHL CC(C)Oc1nc2ccc(C(=O)[O-])cn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029546728 563106019 /nfs/dbraw/zinc/10/60/19/563106019.db2.gz QKOFEJWFWQJZCB-UHFFFAOYSA-N -2 3 482.500 3.618 1 0 JHAFHL COc1cc([O-])cc2c1C(=O)c1c(O)cc(C)c3oc(=O)c(C(=O)c4c(C)cc(O)cc4[O-])c-2c31 ZINC000045289904 563184807 /nfs/dbraw/zinc/18/48/07/563184807.db2.gz JZRWJIYIEFXUOK-UHFFFAOYSA-N -2 3 474.421 3.683 1 0 JHAFHL O=c1c(O)c(-c2ccc([O-])c(Cc3cccc(O)c3)c2)oc2cc([O-])cc(OCCCO)c12 ZINC000085569429 560069819 /nfs/dbraw/zinc/06/98/19/560069819.db2.gz CRYGFJARPAQKJD-UHFFFAOYSA-N -2 3 450.443 3.634 1 0 biogenic,in-vitro JHAFHL CCCc1nc(-n2ccc(C(=O)[O-])c2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832369 562999716 /nfs/dbraw/zinc/99/97/16/562999716.db2.gz IDKHOMICJTUNEW-UHFFFAOYSA-N -3 3 497.515 3.918 1 0 JHAFHL CCCc1nc(-n2ccc(C(=O)[O-])c2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832369 562999717 /nfs/dbraw/zinc/99/97/17/562999717.db2.gz IDKHOMICJTUNEW-UHFFFAOYSA-N -3 3 497.515 3.918 1 0 JHAFHL Cc1ccccc1-c1cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1[O-] ZINC000014957042 563007861 /nfs/dbraw/zinc/00/78/61/563007861.db2.gz LLJXUBIQRITYHZ-INIZCTEOSA-N -2 3 458.474 3.838 1 0 JHAFHL Cc1ccccc1-c1cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1[O-] ZINC000014957042 563007863 /nfs/dbraw/zinc/00/78/63/563007863.db2.gz LLJXUBIQRITYHZ-INIZCTEOSA-N -2 3 458.474 3.838 1 0 JHAFHL Cc1c(Cn2ccnc2)c2cc([N-]S(=O)(=O)c3ccc(F)cc3)ccc2n1CCC(=O)[O-] ZINC000029405317 563102752 /nfs/dbraw/zinc/10/27/52/563102752.db2.gz QPRIPFDEBNVCAH-UHFFFAOYSA-N -2 3 456.499 3.609 1 0 JHAFHL COc1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])c1 ZINC000036242967 563124863 /nfs/dbraw/zinc/12/48/63/563124863.db2.gz ZINRKMQKYFVMPO-QGZVFWFLSA-N -2 3 474.473 3.538 1 0 JHAFHL COc1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])c1 ZINC000036242967 563124864 /nfs/dbraw/zinc/12/48/64/563124864.db2.gz ZINRKMQKYFVMPO-QGZVFWFLSA-N -2 3 474.473 3.538 1 0 JHAFHL COc1cc2cc(C(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)c(=O)oc2cc1[O-] ZINC000049055378 563200577 /nfs/dbraw/zinc/20/05/77/563200577.db2.gz IQYSVUUSYGWXSV-UHFFFAOYSA-N -2 3 451.456 3.539 1 0 JHAFHL O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCN(CCc1ccccc1OCc1ccccc1)C2 ZINC000013491488 562969514 /nfs/dbraw/zinc/96/95/14/562969514.db2.gz HFHGNAQLYYZODG-UHFFFAOYSA-N -2 3 480.542 3.649 1 0 JHAFHL N[C@@H](c1ccccc1)[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000013807044 562995300 /nfs/dbraw/zinc/99/53/00/562995300.db2.gz ZCWSCSISGQAJNC-TZRRMPRUSA-N -2 3 480.501 3.585 1 0 JHAFHL CC(=O)c1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])c1 ZINC000014956856 563007849 /nfs/dbraw/zinc/00/78/49/563007849.db2.gz YZJXJVFIOXDWAC-SFHVURJKSA-N -2 3 486.484 3.732 1 0 JHAFHL CC(=O)c1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])c1 ZINC000014956856 563007850 /nfs/dbraw/zinc/00/78/50/563007850.db2.gz YZJXJVFIOXDWAC-SFHVURJKSA-N -2 3 486.484 3.732 1 0 JHAFHL C[C@](N)(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1 ZINC000034631598 563114155 /nfs/dbraw/zinc/11/41/55/563114155.db2.gz NOERNAQPKCFUKL-DEOSSOPVSA-N -2 3 470.462 3.740 1 0 JHAFHL Cc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(C(=O)OC(C)C)CC3)s2)cc1 ZINC000040880425 563152932 /nfs/dbraw/zinc/15/29/32/563152932.db2.gz VJHXJEDXSPNSEK-HXUWFJFHSA-N -2 3 480.608 3.712 1 0 JHAFHL CCCCc1nn([C@@H](C(=O)[O-])C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832690 562999960 /nfs/dbraw/zinc/99/99/60/562999960.db2.gz XSILPQTUKBRCSE-JOCHJYFZSA-N -2 3 475.553 3.565 1 0 JHAFHL CCCCc1nn([C@@H](C(=O)[O-])C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832690 562999961 /nfs/dbraw/zinc/99/99/61/562999961.db2.gz XSILPQTUKBRCSE-JOCHJYFZSA-N -2 3 475.553 3.565 1 0 JHAFHL CN(C)CCSc1cc(F)ccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964739 563008912 /nfs/dbraw/zinc/00/89/12/563008912.db2.gz PYHCWGYQUDDIIH-UHFFFAOYSA-N -2 3 452.573 3.857 1 0 JHAFHL C[C@H]1CC(NC(=O)CCc2nc(-c3ccc([O-])cn3)no2)=C(C(=O)[O-])C[C@H]1c1cccc(F)c1 ZINC000049049691 563199772 /nfs/dbraw/zinc/19/97/72/563199772.db2.gz POYANXILALSKQJ-SUMWQHHRSA-N -2 3 466.469 3.578 1 0 JHAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4F)c3[O-])nc2c1 ZINC000012501046 562960390 /nfs/dbraw/zinc/96/03/90/562960390.db2.gz XCOFROALSAFROV-AWEZNQCLSA-N -2 3 462.437 3.669 1 0 JHAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4F)c3[O-])[nH]c2c1 ZINC000012501046 562960391 /nfs/dbraw/zinc/96/03/91/562960391.db2.gz XCOFROALSAFROV-AWEZNQCLSA-N -2 3 462.437 3.669 1 0 JHAFHL O=C([O-])C[C@@H]1CCc2cc(OCCCOc3ccc4c(c3)ON[C@]4([O-])C(F)(F)F)ccc21 ZINC000014977241 563010519 /nfs/dbraw/zinc/01/05/19/563010519.db2.gz JXUHAEOELQCJNF-LHSJRXKWSA-N -2 3 453.413 3.643 1 0 JHAFHL CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)[O-])NC(=O)c1cc(=O)c2cccc([O-])c2[n-]1 ZINC000013447077 562964374 /nfs/dbraw/zinc/96/43/74/562964374.db2.gz GEEJEIXMVFCBTO-GOSISDBHSA-N -3 3 473.570 3.818 1 0 JHAFHL CCCCc1nn(CCCCC(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001555168 562921417 /nfs/dbraw/zinc/92/14/17/562921417.db2.gz LJMUWWAXOBQDQV-UHFFFAOYSA-N -2 3 475.553 3.538 1 0 JHAFHL CCCCc1nn(CCCCC(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001555168 562921419 /nfs/dbraw/zinc/92/14/19/562921419.db2.gz LJMUWWAXOBQDQV-UHFFFAOYSA-N -2 3 475.553 3.538 1 0 JHAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4F)c3[O-])nc2c1 ZINC000002047583 562924646 /nfs/dbraw/zinc/92/46/46/562924646.db2.gz XCOFROALSAFROV-CQSZACIVSA-N -2 3 462.437 3.669 1 0 in-vivo JHAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4F)c3[O-])[nH]c2c1 ZINC000002047583 562924649 /nfs/dbraw/zinc/92/46/49/562924649.db2.gz XCOFROALSAFROV-CQSZACIVSA-N -2 3 462.437 3.669 1 0 in-vivo JHAFHL Cc1ccc([C@@H](N)[P@](=O)([O-])C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000013807056 562995370 /nfs/dbraw/zinc/99/53/70/562995370.db2.gz VFCWFKWCJNVXHO-DSITVLBTSA-N -2 3 494.528 3.894 1 0 JHAFHL Cc1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1[O-] ZINC000014955481 563007391 /nfs/dbraw/zinc/00/73/91/563007391.db2.gz LLJXUBIQRITYHZ-MRXNPFEDSA-N -2 3 458.474 3.838 1 0 JHAFHL Cc1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1[O-] ZINC000014955481 563007393 /nfs/dbraw/zinc/00/73/93/563007393.db2.gz LLJXUBIQRITYHZ-MRXNPFEDSA-N -2 3 458.474 3.838 1 0 JHAFHL CC(C)CC(=O)c1c([O-])c(C=O)c([O-])c(Cc2c([O-])c(C=O)c([O-])c(C(=O)CC(C)C)c2O)c1O ZINC000045389085 563194926 /nfs/dbraw/zinc/19/49/26/563194926.db2.gz JINZJFKZMGSFPI-UHFFFAOYSA-N -4 3 488.489 3.594 1 0 JHAFHL COc1cc([C@H]2Oc3c(cc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)cc3O)[C@@H]2CO)ccc1O ZINC000014560041 563005998 /nfs/dbraw/zinc/00/59/98/563005998.db2.gz GFENFUMHFBPKMO-IZHWHUGBSA-N -2 3 464.426 3.501 1 0 JHAFHL COc1ccccc1-c1cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1[O-] ZINC000014956963 563007798 /nfs/dbraw/zinc/00/77/98/563007798.db2.gz HVNXYZZCSQONQC-HNNXBMFYSA-N -2 3 474.473 3.538 1 0 JHAFHL COc1ccccc1-c1cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1[O-] ZINC000014956963 563007799 /nfs/dbraw/zinc/00/77/99/563007799.db2.gz HVNXYZZCSQONQC-HNNXBMFYSA-N -2 3 474.473 3.538 1 0 JHAFHL CCCC(=O)c1c([O-])c(Cc2c(O)c(C(C)=O)c([O-])c(C)c2OC)c(O)c2c1OC(C)(C)[C@H](O)C2 ZINC000031495580 563108096 /nfs/dbraw/zinc/10/80/96/563108096.db2.gz WZTNWSOEOKNXLK-QGZVFWFLSA-N -2 3 488.533 3.677 1 0 JHAFHL O=P([O-])([O-])C(O)(CCCn1c2ccccc2c2c1-c1ccccc1SCC2)P(=O)([O-])[O-] ZINC000040421710 563141663 /nfs/dbraw/zinc/14/16/63/563141663.db2.gz ONGRFPJKEQVBTM-UHFFFAOYSA-N -4 3 483.419 3.738 1 0 JHAFHL N[C@H](c1ccccc1)[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000013807047 562995359 /nfs/dbraw/zinc/99/53/59/562995359.db2.gz ZCWSCSISGQAJNC-SGNDLWITSA-N -2 3 480.501 3.585 1 0 JHAFHL COc1c(C)c(O)c(C(C)=O)c([O-])c1Cc1c([O-])c(C(=O)C(C)C)c2c(c1O)C[C@@H](O)C(C)(C)O2 ZINC000031495584 563108137 /nfs/dbraw/zinc/10/81/37/563108137.db2.gz YOQKJYPYVSGRAG-MRXNPFEDSA-N -2 3 488.533 3.533 1 0 JHAFHL COc1c(C)c(O)c(C(C)=O)c([O-])c1Cc1c([O-])c(C(=O)C(C)C)c2c(c1O)C[C@H](O)C(C)(C)O2 ZINC000031495586 563108147 /nfs/dbraw/zinc/10/81/47/563108147.db2.gz YOQKJYPYVSGRAG-INIZCTEOSA-N -2 3 488.533 3.533 1 0 JHAFHL CC(C)(C)OC(=O)N1CCC([C@@H]([N-]S(=O)(=O)c2ccc(-c3ccccc3)s2)C(=O)[O-])CC1 ZINC000040878639 563152623 /nfs/dbraw/zinc/15/26/23/563152623.db2.gz AOBTZEZFLADCMR-LJQANCHMSA-N -2 3 480.608 3.794 1 0 JHAFHL O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCN(CCc1ccc(-c3ccccc3)cc1)C2 ZINC000013491486 562969505 /nfs/dbraw/zinc/96/95/05/562969505.db2.gz OZDQHYCOGCUVHI-UHFFFAOYSA-N -2 3 450.516 3.737 1 0 JHAFHL Cc1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])c1 ZINC000014956868 563007838 /nfs/dbraw/zinc/00/78/38/563007838.db2.gz WNBXSHDGFJUTNR-QGZVFWFLSA-N -2 3 458.474 3.838 1 0 JHAFHL Cc1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])c1 ZINC000014956868 563007839 /nfs/dbraw/zinc/00/78/39/563007839.db2.gz WNBXSHDGFJUTNR-QGZVFWFLSA-N -2 3 458.474 3.838 1 0 JHAFHL