smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4)c3[O-])nc2c1 ZINC000014956750 563015946 /nfs/dbraw/zinc/01/59/46/563015946.db2.gz FXLFNEVHWHPROF-INIZCTEOSA-N -2 3 444.447 3.529 1 0 IHAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4)c3[O-])[nH]c2c1 ZINC000014956750 563015947 /nfs/dbraw/zinc/01/59/47/563015947.db2.gz FXLFNEVHWHPROF-INIZCTEOSA-N -2 3 444.447 3.529 1 0 IHAFHL CNc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832283 563011273 /nfs/dbraw/zinc/01/12/73/563011273.db2.gz UNFBUKXRNUJSRD-UHFFFAOYSA-N -2 3 425.452 3.672 1 0 IHAFHL CNc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832283 563011275 /nfs/dbraw/zinc/01/12/75/563011275.db2.gz UNFBUKXRNUJSRD-UHFFFAOYSA-N -2 3 425.452 3.672 1 0 IHAFHL O=P([O-])([O-])C(O)(Cc1cccc(-c2cccc3c4ccccc4oc32)c1)P(=O)([O-])[O-] ZINC000016051958 563020763 /nfs/dbraw/zinc/02/07/63/563020763.db2.gz BYVXAUZOTGITQZ-UHFFFAOYSA-N -4 3 448.304 3.797 1 0 in-vivo IHAFHL O=C([O-])COCCCC[C@H]1[C@H](F)CC[C@@H]1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000028230743 563051927 /nfs/dbraw/zinc/05/19/27/563051927.db2.gz KKNVTOAIMKZKKS-MAZHCROVSA-N -2 3 442.336 3.660 1 0 IHAFHL CN(C)C/C=C/c1cc(F)ccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000035879472 563090290 /nfs/dbraw/zinc/09/02/90/563090290.db2.gz CTZLIARLNXSXGL-FNORWQNLSA-N -2 3 432.517 3.778 1 0 IHAFHL Cc1cc(C(=O)N2CC(F)C2)ccc1[C@@H]1CCCN1C(=O)c1cc(Cl)c([O-])cc1[O-] ZINC000040395396 563100735 /nfs/dbraw/zinc/10/07/35/563100735.db2.gz ORLLMVOKMXHFRX-SFHVURJKSA-N -2 3 432.879 3.831 1 0 IHAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncc(C(=O)[O-])cn1 ZINC000013832805 563011383 /nfs/dbraw/zinc/01/13/83/563011383.db2.gz NRNOODLBWPJJHX-UHFFFAOYSA-N -2 3 429.484 3.829 1 0 IHAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncc(C(=O)[O-])cn1 ZINC000013832805 563011385 /nfs/dbraw/zinc/01/13/85/563011385.db2.gz NRNOODLBWPJJHX-UHFFFAOYSA-N -2 3 429.484 3.829 1 0 IHAFHL CCCOc1cccc(-c2ccc(CCC[C@H](P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)c1 ZINC000040866521 563108813 /nfs/dbraw/zinc/10/88/13/563108813.db2.gz LCVHMLWCRKMTRB-LJQANCHMSA-N -3 3 428.443 3.857 1 0 IHAFHL O=P([O-])([O-])C(O)(Cc1ccc(-c2cccc(-c3ccccc3)c2)cc1)P(=O)([O-])[O-] ZINC000035049975 563089021 /nfs/dbraw/zinc/08/90/21/563089021.db2.gz IOIMUNCNRCRRFO-UHFFFAOYSA-N -4 3 434.321 3.565 1 0 IHAFHL Cc1ccc(N2OC3=C([O-])N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]3[C@@H]2c2ccccc2)cc1 ZINC000084713940 563177885 /nfs/dbraw/zinc/17/78/85/563177885.db2.gz ZZGCBRWNLYUIBM-FDFHNCONSA-N -2 3 428.444 3.744 1 0 IHAFHL C[C@H](N[C@@H](c1cccc2[nH]c(=O)c(=O)[nH]c21)P(=O)([O-])[O-])c1cccc2ccccc21 ZINC000013440526 562986188 /nfs/dbraw/zinc/98/61/88/562986188.db2.gz LYKXCFZRVHBZJS-LAJNKCICSA-N -2 3 425.381 3.721 1 0 IHAFHL COc1c(C)c(O)c(C(C)=O)c([O-])c1Cc1c([O-])c(C(C)=O)c2c(c1O)CCC(C)(C)O2 ZINC000014585766 563014639 /nfs/dbraw/zinc/01/46/39/563014639.db2.gz KVVSBQGSDGQWJC-UHFFFAOYSA-N -2 3 444.480 3.926 1 0 IHAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4)c3[O-])nc2c1 ZINC000014955437 563015844 /nfs/dbraw/zinc/01/58/44/563015844.db2.gz FXLFNEVHWHPROF-MRXNPFEDSA-N -2 3 444.447 3.529 1 0 IHAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4)c3[O-])[nH]c2c1 ZINC000014955437 563015845 /nfs/dbraw/zinc/01/58/45/563015845.db2.gz FXLFNEVHWHPROF-MRXNPFEDSA-N -2 3 444.447 3.529 1 0 IHAFHL O=P([O-])([O-])C(O)(Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)P(=O)([O-])[O-] ZINC000029057095 563073491 /nfs/dbraw/zinc/07/34/91/563073491.db2.gz TYDJIXNWTKNODO-UHFFFAOYSA-N -4 3 434.321 3.565 1 0 IHAFHL O=P([O-])([O-])C(O)(CCc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)([O-])[O-] ZINC000035049973 563088963 /nfs/dbraw/zinc/08/89/63/563088963.db2.gz QNXXRRXUOVLIQQ-UHFFFAOYSA-N -4 3 448.348 3.955 1 0 IHAFHL Cc1ccc(/C=C(\c2nc3ccccc3s2)C(P(=O)([O-])[O-])P(=O)([O-])[O-])cc1 ZINC000040424534 563102944 /nfs/dbraw/zinc/10/29/44/563102944.db2.gz PTLNOGYDCQLHTC-JLHYYAGUSA-N -4 3 425.339 3.827 1 0 IHAFHL O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc([O-])cc1)C2=O ZINC000049036185 563136409 /nfs/dbraw/zinc/13/64/09/563136409.db2.gz SEVZMDZOXGHKNY-UHFFFAOYSA-N -2 3 436.807 3.797 1 0 IHAFHL Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2ccc(C)cc2[O-])c1Cl ZINC000013815779 563009283 /nfs/dbraw/zinc/00/92/83/563009283.db2.gz BYVAPURPCHCYSP-UHFFFAOYSA-N -2 3 427.891 3.765 1 0 IHAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nnccc1C(=O)[O-] ZINC000013832812 563011512 /nfs/dbraw/zinc/01/15/12/563011512.db2.gz DANORXBBWTVCPC-UHFFFAOYSA-N -2 3 429.484 3.829 1 0 IHAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nnccc1C(=O)[O-] ZINC000013832812 563011513 /nfs/dbraw/zinc/01/15/13/563011513.db2.gz DANORXBBWTVCPC-UHFFFAOYSA-N -2 3 429.484 3.829 1 0 IHAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1cc(C(=O)[O-])ncn1 ZINC000013832804 563011427 /nfs/dbraw/zinc/01/14/27/563011427.db2.gz FZIQTCZRAFNKFO-UHFFFAOYSA-N -2 3 429.484 3.829 1 0 IHAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1cc(C(=O)[O-])ncn1 ZINC000013832804 563011428 /nfs/dbraw/zinc/01/14/28/563011428.db2.gz FZIQTCZRAFNKFO-UHFFFAOYSA-N -2 3 429.484 3.829 1 0 IHAFHL Cc1ncc(C(=O)[O-])c(N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)CC(C)C)n1 ZINC000013832797 563011492 /nfs/dbraw/zinc/01/14/92/563011492.db2.gz VNXLIKRRXSTBCZ-UHFFFAOYSA-N -2 3 443.511 3.993 1 0 IHAFHL Cc1ncc(C(=O)[O-])c(N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)CC(C)C)n1 ZINC000013832797 563011493 /nfs/dbraw/zinc/01/14/93/563011493.db2.gz VNXLIKRRXSTBCZ-UHFFFAOYSA-N -2 3 443.511 3.993 1 0 IHAFHL CN(C)CCSc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964743 563016290 /nfs/dbraw/zinc/01/62/90/563016290.db2.gz AJLSRHGZNWABFF-UHFFFAOYSA-N -2 3 434.583 3.718 1 0 IHAFHL C[C@](N)(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCCCC2CCCCC2)cc1 ZINC000040403762 563101083 /nfs/dbraw/zinc/10/10/83/563101083.db2.gz IOBZROVFXAOQQI-FQEVSTJZSA-N -2 3 428.466 3.581 1 0 IHAFHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)c3cc4ccc([O-])cc4oc3=O)cc2)cc1 ZINC000049050848 563136845 /nfs/dbraw/zinc/13/68/45/563136845.db2.gz AKALUEITJGCFEJ-UHFFFAOYSA-N -2 3 435.457 3.839 1 0 IHAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nc(C)ncc1C(=O)[O-] ZINC000013832793 563011519 /nfs/dbraw/zinc/01/15/19/563011519.db2.gz ZJONKXVVDYTTBD-UHFFFAOYSA-N -2 3 429.484 3.747 1 0 IHAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nc(C)ncc1C(=O)[O-] ZINC000013832793 563011520 /nfs/dbraw/zinc/01/15/20/563011520.db2.gz ZJONKXVVDYTTBD-UHFFFAOYSA-N -2 3 429.484 3.747 1 0 IHAFHL O=P([O-])([O-])C(O)(Cc1cccc(-c2ccccc2-c2ccccc2)c1)P(=O)([O-])[O-] ZINC000035049986 563088976 /nfs/dbraw/zinc/08/89/76/563088976.db2.gz LCGQOLJUEOSVFW-UHFFFAOYSA-N -4 3 434.321 3.565 1 0 IHAFHL O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1[O-])C2=O ZINC000049785765 563139780 /nfs/dbraw/zinc/13/97/80/563139780.db2.gz YZCGUQOGRSEYPK-UHFFFAOYSA-N -2 3 436.807 3.797 1 0 IHAFHL CS(=O)(=O)[N-]c1c(=O)[nH]c2ccc(C(F)(F)F)cc2c1-c1cc(Cl)ccc1[O-] ZINC000013587132 562995541 /nfs/dbraw/zinc/99/55/41/562995541.db2.gz ZCSCQIUUPUXRBO-UHFFFAOYSA-N -2 3 432.807 3.944 1 0 IHAFHL C/C(=C\CC(P(=O)([O-])[O-])P(=O)([O-])[O-])CC/C=C(\C)CNc1ccccc1C(=O)[O-] ZINC000028713753 563063188 /nfs/dbraw/zinc/06/31/88/563063188.db2.gz MURKFXDJULFOKR-KIYZNAMYSA-N -5 3 447.361 3.541 1 0 IHAFHL Cc1cc(NC(=O)C(=O)[O-])cc(C)c1S(=O)(=O)c1ccc([O-])c(C2CCCCC2)c1 ZINC000029407816 563079644 /nfs/dbraw/zinc/07/96/44/563079644.db2.gz OJTJYBVJBCPKPZ-UHFFFAOYSA-N -2 3 431.510 3.913 1 0 IHAFHL O=C([O-])[C@]1([N-]S(=O)(=O)c2ccc(-c3ccc(Cl)cn3)s2)C[C@@H]1c1ccccc1 ZINC000048998308 563134982 /nfs/dbraw/zinc/13/49/82/563134982.db2.gz NNOZBVKNPNHPKF-KUHUBIRLSA-N -2 3 434.926 3.753 1 0 IHAFHL O=C(C=Cc1ccc(O)cc1)Oc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc(O)cc1 ZINC000059586720 291374585 /nfs/dbraw/zinc/37/45/85/291374585.db2.gz OBSPVONVWCVMCK-KMKOMSMNSA-N -2 3 432.384 3.901 1 0 biogenic,in-vitro IHAFHL O=C(C=Cc1ccc(O)cc1)Oc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc([O-])cc1 ZINC000059586720 291374589 /nfs/dbraw/zinc/37/45/89/291374589.db2.gz OBSPVONVWCVMCK-KMKOMSMNSA-N -3 3 432.384 3.901 1 0 biogenic,in-vitro IHAFHL CCOC(=O)c1cc2cc(-c3c(=O)c4c([O-])cc([O-])cc4oc3C(=O)OCC)ccc2o1 ZINC000004257880 562942978 /nfs/dbraw/zinc/94/29/78/562942978.db2.gz YFBGAYXNOMDEKN-UHFFFAOYSA-N -2 3 438.388 3.971 3 0 IHAFHL Cc1cc(C(=O)N2CC(F)C2)ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c([O-])cc1[O-] ZINC000040395397 563100769 /nfs/dbraw/zinc/10/07/69/563100769.db2.gz ORLLMVOKMXHFRX-GOSISDBHSA-N -2 3 432.879 3.831 1 0 IHAFHL COc1c2ccoc2c(S(=O)(=O)[N-]c2ccc(Cl)cc2Cl)c([O-])c1C(=O)[O-] ZINC000064553363 563155859 /nfs/dbraw/zinc/15/58/59/563155859.db2.gz DTNLKCKCWGLGOH-UHFFFAOYSA-N -3 3 432.237 3.953 1 0 IHAFHL CCCc1cn2ncc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003784352 562937788 /nfs/dbraw/zinc/93/77/88/562937788.db2.gz FKSQNLMGHVITGQ-UHFFFAOYSA-N -2 3 427.468 3.682 1 0 IHAFHL CCCc1cn2ncc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003784352 562937789 /nfs/dbraw/zinc/93/77/89/562937789.db2.gz FKSQNLMGHVITGQ-UHFFFAOYSA-N -2 3 427.468 3.682 1 0 IHAFHL O=c1oc2cc([O-])ccc2c([O-])c1C(c1ccccc1)c1c(=O)oc2cc([O-])ccc2c1[O-] ZINC000005822729 562944859 /nfs/dbraw/zinc/94/48/59/562944859.db2.gz VVWWDJLASYYMNG-UHFFFAOYSA-N -4 3 444.395 3.902 1 0 IHAFHL O=c1oc2cc([O-])ccc2c([O-])c1C(c1ccccc1)c1c([O-])c2ccc(O)cc2oc1=O ZINC000005822729 562944860 /nfs/dbraw/zinc/94/48/60/562944860.db2.gz VVWWDJLASYYMNG-UHFFFAOYSA-N -3 3 444.395 3.902 1 0 IHAFHL COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)c2c(n3CCC(=O)[O-])CCCC2)cc1 ZINC000028344496 563052980 /nfs/dbraw/zinc/05/29/80/563052980.db2.gz HAPWZCGYFISNAG-UHFFFAOYSA-N -2 3 428.510 3.804 1 0 IHAFHL CCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-n2cccc2-c2nnn[n-]2)cc1 ZINC000028885402 563068055 /nfs/dbraw/zinc/06/80/55/563068055.db2.gz VRQIVAUMJYFNSF-UHFFFAOYSA-N -2 3 427.468 3.706 1 0 IHAFHL CCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-n2cccc2-c2nn[n-]n2)cc1 ZINC000028885402 563068056 /nfs/dbraw/zinc/06/80/56/563068056.db2.gz VRQIVAUMJYFNSF-UHFFFAOYSA-N -2 3 427.468 3.706 1 0 IHAFHL Cc1c2c([O-])cc([O-])cc2oc(=O)c1N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1 ZINC000045387192 563133935 /nfs/dbraw/zinc/13/39/35/563133935.db2.gz KKICCNGMCBHQEY-UHFFFAOYSA-N -2 3 437.496 3.990 1 0 IHAFHL CCCCc1ncc(C(=O)[O-])c(NCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)n1 ZINC000013832788 563011398 /nfs/dbraw/zinc/01/13/98/563011398.db2.gz UZEIWFSLLLRAPZ-UHFFFAOYSA-N -2 3 429.484 3.977 1 0 IHAFHL CCCCc1ncc(C(=O)[O-])c(NCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)n1 ZINC000013832788 563011400 /nfs/dbraw/zinc/01/14/00/563011400.db2.gz UZEIWFSLLLRAPZ-UHFFFAOYSA-N -2 3 429.484 3.977 1 0 IHAFHL CCc1nc2c(n1Cc1ccc(-n3cccc3-c3nnn[n-]3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029393994 563079108 /nfs/dbraw/zinc/07/91/08/563079108.db2.gz OOEJDMPSOGBATM-SAPNQHFASA-N -2 3 443.511 3.659 1 0 IHAFHL CCc1nc2c(n1Cc1ccc(-n3cccc3-c3nn[n-]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029393994 563079109 /nfs/dbraw/zinc/07/91/09/563079109.db2.gz OOEJDMPSOGBATM-SAPNQHFASA-N -2 3 443.511 3.659 1 0 IHAFHL CCCc1c(CC(N)=O)c2cc(OCCCP(=O)([O-])[O-])ccc2n1Cc1ccccc1 ZINC000013445966 562986913 /nfs/dbraw/zinc/98/69/13/562986913.db2.gz WSYGAPVOCJFWPF-UHFFFAOYSA-N -2 3 444.468 3.617 1 0 IHAFHL CCCc1nc(CC)n2[n-]c(=O)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013737977 563002634 /nfs/dbraw/zinc/00/26/34/563002634.db2.gz QKGVRAAQWDBEOJ-UHFFFAOYSA-N -2 3 440.511 3.783 1 0 IHAFHL O=P([O-])([O-])C(O)(Cc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)([O-])[O-] ZINC000016051959 563020822 /nfs/dbraw/zinc/02/08/22/563020822.db2.gz YXQQNSYZOQHKHD-UHFFFAOYSA-N -4 3 434.321 3.565 1 0 in-vivo IHAFHL CCc1c(CC(N)=O)c2cc(OCCCP(=O)([O-])[O-])c(C)cc2n1Cc1ccccc1 ZINC000013446190 562986904 /nfs/dbraw/zinc/98/69/04/562986904.db2.gz RTOHXYAECMTFOB-UHFFFAOYSA-N -2 3 444.468 3.535 1 0 IHAFHL CC(C)Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)([O-])[O-])cc2)cc1 ZINC000028642317 563060511 /nfs/dbraw/zinc/06/05/11/563060511.db2.gz VKFNDAOTTJONML-LJQANCHMSA-N -2 3 427.459 3.579 1 0 IHAFHL CCNC(=O)c1noc(-c2cc(Cl)c([O-])cc2[O-])c1-c1cccc(N2CCOCC2)c1 ZINC000028966086 563070976 /nfs/dbraw/zinc/07/09/76/563070976.db2.gz XVYXXIWUFQSTPU-UHFFFAOYSA-N -2 3 443.887 3.660 1 0 IHAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1c(C(=O)[O-])cnn1C ZINC000029461826 563080148 /nfs/dbraw/zinc/08/01/48/563080148.db2.gz ZOMXJIWADDYFMS-UHFFFAOYSA-N -2 3 431.500 3.772 1 0 IHAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1c(C(=O)[O-])cnn1C ZINC000029461826 563080150 /nfs/dbraw/zinc/08/01/50/563080150.db2.gz ZOMXJIWADDYFMS-UHFFFAOYSA-N -2 3 431.500 3.772 1 0 IHAFHL O=P([O-])([O-])[C@@H](CCCc1cccc(Oc2ccc3occc3c2)c1)S(=O)(=O)[O-] ZINC000040421876 563102321 /nfs/dbraw/zinc/10/23/21/563102321.db2.gz ILJWMHLLBUNHIQ-GOSISDBHSA-N -3 3 426.383 3.939 1 0 in-vitro IHAFHL CCCOc1cccc(-c2ccc(CCC[C@@H](P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)c1 ZINC000040866519 563108798 /nfs/dbraw/zinc/10/87/98/563108798.db2.gz LCVHMLWCRKMTRB-IBGZPJMESA-N -3 3 428.443 3.857 1 0 IHAFHL Cc1cc([O-])c(C(=O)CCCCCCC(=O)Nc2c(=O)[n-]c3cssc2-3)c(=O)o1 ZINC000095585372 563188835 /nfs/dbraw/zinc/18/88/35/563188835.db2.gz JNWWJFCESBXCBN-UHFFFAOYSA-N -2 3 436.511 3.732 1 0 IHAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1snnc1C(=O)[O-] ZINC000001537671 562922579 /nfs/dbraw/zinc/92/25/79/562922579.db2.gz SOIBDZQZQCDQNQ-UHFFFAOYSA-N -2 3 435.513 3.890 1 0 IHAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1snnc1C(=O)[O-] ZINC000001537671 562922580 /nfs/dbraw/zinc/92/25/80/562922580.db2.gz SOIBDZQZQCDQNQ-UHFFFAOYSA-N -2 3 435.513 3.890 1 0 IHAFHL Cc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(C(=O)[O-])cc3)cc2C(=O)[O-])cc1 ZINC000095921137 563195032 /nfs/dbraw/zinc/19/50/32/563195032.db2.gz ZZUNAJGLWXHEFZ-UHFFFAOYSA-N -3 3 427.434 3.985 1 0 in-vitro IHAFHL O=c1c(O)c(-c2ccc([O-])c(Cc3ccccc3)c2)oc2cc([O-])cc(OCCCO)c12 ZINC000085569465 291376814 /nfs/dbraw/zinc/37/68/14/291376814.db2.gz AYQWWAVZRCKBKA-UHFFFAOYSA-N -2 3 434.444 3.929 1 0 biogenic,in-vitro IHAFHL Cc1ccc(C(=O)Nc2ccc(CP(=O)([O-])[O-])cc2)cc1NC(=O)c1cccc(N)c1 ZINC000001649359 562923769 /nfs/dbraw/zinc/92/37/69/562923769.db2.gz WDBCDDOIZBYXJE-UHFFFAOYSA-N -2 3 439.408 3.760 1 0 IHAFHL [O-]c1ccc(C(c2ccc([O-])c(Br)c2)n2cncn2)cc1Br ZINC000040933414 563112214 /nfs/dbraw/zinc/11/22/14/563112214.db2.gz ZRCUDRUAGLSNHH-UHFFFAOYSA-N -2 3 425.080 3.852 1 0 IHAFHL CC(=O)c1ccc(OCCCCOc2ccc(-c3nnn[n-]3)cc2)c(Br)c1[O-] ZINC000096305492 563197371 /nfs/dbraw/zinc/19/73/71/563197371.db2.gz WQSWSCFDPJRFHF-UHFFFAOYSA-N -2 3 447.289 3.775 1 0 IHAFHL CC(=O)c1ccc(OCCCCOc2ccc(-c3nn[n-]n3)cc2)c(Br)c1[O-] ZINC000096305492 563197373 /nfs/dbraw/zinc/19/73/73/563197373.db2.gz WQSWSCFDPJRFHF-UHFFFAOYSA-N -2 3 447.289 3.775 1 0 IHAFHL O=C([O-])c1nc(-c2sccc2NC(=O)OCc2cccc3ccccc32)[n-]c(=O)c1O ZINC000003583364 562936575 /nfs/dbraw/zinc/93/65/75/562936575.db2.gz NTOYGPPDORIXJW-UHFFFAOYSA-N -2 3 437.433 3.804 1 0 IHAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncc(N)cc1C(=O)[O-] ZINC000013832839 563011612 /nfs/dbraw/zinc/01/16/12/563011612.db2.gz SXTLLAYKMPLFHX-UHFFFAOYSA-N -2 3 429.484 3.626 1 0 IHAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncc(N)cc1C(=O)[O-] ZINC000013832839 563011614 /nfs/dbraw/zinc/01/16/14/563011614.db2.gz SXTLLAYKMPLFHX-UHFFFAOYSA-N -2 3 429.484 3.626 1 0 IHAFHL CCCCc1ncc(C=C2C(=O)[N-]C(=O)N2CCCC)n1Cc1ccc(-c2nnn[n-]2)cc1 ZINC000013743382 563003616 /nfs/dbraw/zinc/00/36/16/563003616.db2.gz SUPLNYPFGSYKOO-CPNJWEJPSA-N -2 3 448.531 3.987 1 0 IHAFHL CCCCc1ncc(C=C2C(=O)[N-]C(=O)N2CCCC)n1Cc1ccc(-c2nn[n-]n2)cc1 ZINC000013743382 563003618 /nfs/dbraw/zinc/00/36/18/563003618.db2.gz SUPLNYPFGSYKOO-CPNJWEJPSA-N -2 3 448.531 3.987 1 0 IHAFHL C[C@](N)(COP(=O)([O-])[O-])c1nc(-c2ccc(OCCCCc3ccccc3)cc2)c[nH]1 ZINC000040898740 563110765 /nfs/dbraw/zinc/11/07/65/563110765.db2.gz GTROXDSLWCVOIS-QFIPXVFZSA-N -2 3 445.456 3.762 1 0 IHAFHL CC(C)(O)[C@@H](O)Cc1c([O-])c2c(c3c(=O)c(-c4ccc([O-])cc4)coc13)OC(C)(C)C=C2 ZINC000014618567 291365782 /nfs/dbraw/zinc/36/57/82/291365782.db2.gz KDLWJPRQMJSOEH-SFHVURJKSA-N -2 3 438.476 3.730 1 0 biogenic,in-vitro IHAFHL CC[C@H](C)C(=O)c1c([O-])c(C[C@@H](O)C(C)(C)O)c2oc(=O)cc(-c3ccccc3)c2c1[O-] ZINC000014585950 291367447 /nfs/dbraw/zinc/36/74/47/291367447.db2.gz DFBLQWGFTJWAOT-SUMWQHHRSA-N -2 3 440.492 3.774 1 0 biogenic,in-vitro IHAFHL O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCCN2CCCC2)ccc2c1CCCC2 ZINC000014964431 563016293 /nfs/dbraw/zinc/01/62/93/563016293.db2.gz DWHBDJNJFOKNCK-UHFFFAOYSA-N -2 3 443.569 3.572 1 0 IHAFHL CS(=O)(=O)[N-]c1cccc2c(=O)cc(C(=O)Nc3ccccc3C(F)(F)F)[n-]c12 ZINC000095592293 563190581 /nfs/dbraw/zinc/19/05/81/563190581.db2.gz ITLMSZSOUJAONU-UHFFFAOYSA-N -2 3 425.388 3.583 1 0 IHAFHL O=P([O-])([O-])C(O)(CCc1cccc(-c2ccc(-c3ccccc3)cc2)c1)P(=O)([O-])[O-] ZINC000035049974 563088999 /nfs/dbraw/zinc/08/89/99/563088999.db2.gz DJYAZHMYLDQUNL-UHFFFAOYSA-N -4 3 448.348 3.955 1 0 IHAFHL CCc1c(CC(N)=O)c2cc(SCCCP(=O)([O-])[O-])ccc2n1Cc1ccccc1 ZINC000013605129 562997147 /nfs/dbraw/zinc/99/71/47/562997147.db2.gz QPCLHFSBZOESTI-UHFFFAOYSA-N -2 3 446.509 3.940 1 0 IHAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nc(C)cnc1C(=O)[O-] ZINC000013832807 563011525 /nfs/dbraw/zinc/01/15/25/563011525.db2.gz SLKJCCXPVCHJER-UHFFFAOYSA-N -2 3 429.484 3.747 1 0 IHAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nc(C)cnc1C(=O)[O-] ZINC000013832807 563011526 /nfs/dbraw/zinc/01/15/26/563011526.db2.gz SLKJCCXPVCHJER-UHFFFAOYSA-N -2 3 429.484 3.747 1 0 IHAFHL C[C@H](N[C@H](c1cccc2[nH]c(=O)c(=O)[nH]c21)P(=O)([O-])[O-])c1cccc2ccccc21 ZINC000013440527 562986204 /nfs/dbraw/zinc/98/62/04/562986204.db2.gz LYKXCFZRVHBZJS-QKVFXAPYSA-N -2 3 425.381 3.721 1 0 IHAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nccnc1C(=O)[O-] ZINC000013832808 563011485 /nfs/dbraw/zinc/01/14/85/563011485.db2.gz ZJAVHMSXOMUSMC-UHFFFAOYSA-N -2 3 429.484 3.829 1 0 IHAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nccnc1C(=O)[O-] ZINC000013832808 563011486 /nfs/dbraw/zinc/01/14/86/563011486.db2.gz ZJAVHMSXOMUSMC-UHFFFAOYSA-N -2 3 429.484 3.829 1 0 IHAFHL O=P([O-])([O-])C(O)(Cc1ccc(-c2ccccc2-c2ccccc2)cc1)P(=O)([O-])[O-] ZINC000035049989 563089007 /nfs/dbraw/zinc/08/90/07/563089007.db2.gz GQDOCMQIUPSEIN-UHFFFAOYSA-N -4 3 434.321 3.565 1 0 IHAFHL Cc1nn(CC(F)(F)F)c(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c1C(=O)[O-] ZINC000013760990 563004980 /nfs/dbraw/zinc/00/49/80/563004980.db2.gz VVBSIPJTMWPGIV-UHFFFAOYSA-N -2 3 442.401 3.890 1 0 IHAFHL Cc1nn(CC(F)(F)F)c(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c1C(=O)[O-] ZINC000013760990 563004981 /nfs/dbraw/zinc/00/49/81/563004981.db2.gz VVBSIPJTMWPGIV-UHFFFAOYSA-N -2 3 442.401 3.890 1 0 IHAFHL COC(=O)c1ccc(OCCCc2c([O-])nc(Nc3ccc4c(c3)CCC4)[n-]c2=O)cc1 ZINC000028568827 563058628 /nfs/dbraw/zinc/05/86/28/563058628.db2.gz NWXFXNYABHIZIU-UHFFFAOYSA-N -2 3 435.480 3.506 1 0 IHAFHL COCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832273 563011324 /nfs/dbraw/zinc/01/13/24/563011324.db2.gz ZILJZMILJUAOOD-UHFFFAOYSA-N -2 3 440.463 3.776 1 0 IHAFHL COCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832273 563011326 /nfs/dbraw/zinc/01/13/26/563011326.db2.gz ZILJZMILJUAOOD-UHFFFAOYSA-N -2 3 440.463 3.776 1 0 IHAFHL COc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832280 563011351 /nfs/dbraw/zinc/01/13/51/563011351.db2.gz GGMUVWGZVYLWFZ-UHFFFAOYSA-N -2 3 426.436 3.639 1 0 IHAFHL COc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832280 563011354 /nfs/dbraw/zinc/01/13/54/563011354.db2.gz GGMUVWGZVYLWFZ-UHFFFAOYSA-N -2 3 426.436 3.639 1 0 IHAFHL CCCCc1nc(C)n2[n-]c(=O)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001535114 562922490 /nfs/dbraw/zinc/92/24/90/562922490.db2.gz MGLGJQXCOQEZGK-UHFFFAOYSA-N -2 3 440.511 3.507 1 0 IHAFHL O=P([O-])([O-])C(O)(CCc1cccc(-c2ccccc2-c2ccccc2)c1)P(=O)([O-])[O-] ZINC000035049987 563089032 /nfs/dbraw/zinc/08/90/32/563089032.db2.gz LUPZZJDPXCBGRW-UHFFFAOYSA-N -4 3 448.348 3.955 1 0 IHAFHL CC(C)=CCc1cc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc2c1O[C@@H](C(C)(C)O)[C@H]2O ZINC000013379151 291365278 /nfs/dbraw/zinc/36/52/78/291365278.db2.gz JYVMICVJPDSGOZ-LADGPHEKSA-N -2 3 438.476 3.945 1 0 biogenic,in-vitro IHAFHL NC(=O)Cc1c2cc(OCCCP(=O)([O-])[O-])ccc2n(Cc2ccccc2)c1C1CC1 ZINC000013445969 562986971 /nfs/dbraw/zinc/98/69/71/562986971.db2.gz MAYQVXCEHNKYHR-UHFFFAOYSA-N -2 3 442.452 3.541 1 0 IHAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1c(C(=O)[O-])ncn1C ZINC000029415267 563079975 /nfs/dbraw/zinc/07/99/75/563079975.db2.gz ZZEWBSUYCIRWEP-UHFFFAOYSA-N -2 3 431.500 3.772 1 0 IHAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1c(C(=O)[O-])ncn1C ZINC000029415267 563079977 /nfs/dbraw/zinc/07/99/77/563079977.db2.gz ZZEWBSUYCIRWEP-UHFFFAOYSA-N -2 3 431.500 3.772 1 0 IHAFHL C[C@](N)(COP(=O)([O-])[O-])C(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 ZINC000038254261 563097260 /nfs/dbraw/zinc/09/72/60/563097260.db2.gz BPFTXGAARBAJDP-QFIPXVFZSA-N -2 3 442.408 3.911 1 0 IHAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(C(=O)[O-])c4)c3[O-])cc2c1 ZINC000026385313 563031532 /nfs/dbraw/zinc/03/15/32/563031532.db2.gz GKBRKFXOZNXQPC-UHFFFAOYSA-N -2 3 429.432 3.817 1 0 IHAFHL O=P([O-])([O-])[C@H](CCCc1cccc(Oc2ccc3occc3c2)c1)S(=O)(=O)[O-] ZINC000040421874 563102303 /nfs/dbraw/zinc/10/23/03/563102303.db2.gz ILJWMHLLBUNHIQ-SFHVURJKSA-N -3 3 426.383 3.939 1 0 in-vitro IHAFHL