smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(=O)N[C@@H](c2ccc3c(c2)OCO3)c2cc(Cl)c3cccnc3c2[O-])cc(OC)c1OC ZINC000009504603 561709016 /nfs/dbraw/zinc/70/90/16/561709016.db2.gz ILFQXFDRIRRJDX-QHCPKHFHSA-N -1 3 522.941 4.868 1 10 KJCFHM COc1cc(C(=O)N[C@H](c2ccc3c(c2)OCO3)c2cc(Cl)c3cccnc3c2[O-])cc(OC)c1OC ZINC000009504607 561708987 /nfs/dbraw/zinc/70/89/87/561708987.db2.gz ILFQXFDRIRRJDX-HSZRJFAPSA-N -1 3 522.941 4.868 1 10 KJCFHM Cc1sc(N2CCNCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000012358091 561710140 /nfs/dbraw/zinc/71/01/40/561710140.db2.gz XZIMKCMTLPLEJK-LJAQVGFWSA-N -1 3 570.715 4.821 1 10 KJCFHM CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC[C@@H]3NCCc4cc(O)c(O)cc43)cc2)cc1 ZINC000026385115 561784103 /nfs/dbraw/zinc/78/41/03/561784103.db2.gz RXIPBLIBGPJHJF-SANMLTNESA-N -1 3 568.696 4.866 1 10 KJCFHM CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC[C@H]3NCCc4cc(O)c(O)cc43)cc2)cc1 ZINC000026385119 561784140 /nfs/dbraw/zinc/78/41/40/561784140.db2.gz RXIPBLIBGPJHJF-AREMUKBSSA-N -1 3 568.696 4.866 1 10 KJCFHM CC(=O)Nc1ccc(NCC(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040404604 562074808 /nfs/dbraw/zinc/07/48/08/562074808.db2.gz IZDHABHXDWWIPZ-DEOSSOPVSA-N -1 3 519.945 4.778 1 10 KJCFHM CC(=O)Nc1ccc(NCC(=O)N[C@H](c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040404608 562074786 /nfs/dbraw/zinc/07/47/86/562074786.db2.gz IZDHABHXDWWIPZ-XMMPIXPASA-N -1 3 519.945 4.778 1 10 KJCFHM COc1cc(/C=C2/SC(N3N=C(c4ccccc4)C[C@H]3c3ccccc3[O-])=NC2=O)cc(OC)c1O ZINC000040406068 562074995 /nfs/dbraw/zinc/07/49/95/562074995.db2.gz YXYPAHMTJNXFTE-PGLVWIQMSA-N -1 3 501.564 4.937 1 10 KJCFHM COc1cc(/C=C2/SC(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3[O-])=NC2=O)cc(OC)c1O ZINC000040406071 562074998 /nfs/dbraw/zinc/07/49/98/562074998.db2.gz YXYPAHMTJNXFTE-LSCMLXDISA-N -1 3 501.564 4.937 1 10 KJCFHM CC(=O)c1ccc(OCC(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040411642 562075318 /nfs/dbraw/zinc/07/53/18/562075318.db2.gz XZQDKXCJHCQIHR-DEOSSOPVSA-N -1 3 505.914 4.989 1 10 KJCFHM CC(=O)c1ccc(OCC(=O)N[C@H](c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040411645 562075289 /nfs/dbraw/zinc/07/52/89/562075289.db2.gz XZQDKXCJHCQIHR-XMMPIXPASA-N -1 3 505.914 4.989 1 10 KJCFHM COc1ccc([C@H](NC(=O)COc2ccc(NC(C)=O)cc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040412551 562075294 /nfs/dbraw/zinc/07/52/94/562075294.db2.gz PISJWYJSKCMTJD-VWLOTQADSA-N -1 3 505.958 4.845 1 10 KJCFHM COc1ccc([C@@H](NC(=O)COc2ccc(NC(C)=O)cc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040412554 562075341 /nfs/dbraw/zinc/07/53/41/562075341.db2.gz PISJWYJSKCMTJD-RUZDIDTESA-N -1 3 505.958 4.845 1 10 KJCFHM O=C(COc1ccccc1)N[C@@H](c1cccc([N+](=O)[O-])c1)c1cc(Br)c2cccnc2c1[O-] ZINC000040919270 562084572 /nfs/dbraw/zinc/08/45/72/562084572.db2.gz JFZKUTKMFFXTCO-QFIPXVFZSA-N -1 3 508.328 4.896 1 10 KJCFHM O=C(COc1ccccc1)N[C@H](c1cccc([N+](=O)[O-])c1)c1cc(Br)c2cccnc2c1[O-] ZINC000040919271 562084575 /nfs/dbraw/zinc/08/45/75/562084575.db2.gz JFZKUTKMFFXTCO-JOCHJYFZSA-N -1 3 508.328 4.896 1 10 KJCFHM O=C1c2c([O-])ccc(O)c2C(=O)c2c(NCCN3CCC[C@H](CCl)C3)ccc(NCCN3CCC[C@H](CCl)C3)c21 ZINC000043543894 562649510 /nfs/dbraw/zinc/64/95/10/562649510.db2.gz CRZUFJDCSXUOTP-WOJBJXKFSA-N -1 3 589.564 4.599 1 10 KJCFHM O=C(CN1CCN(c2ccccc2)CC1)Nc1cc([O-])c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl ZINC000043552618 562649645 /nfs/dbraw/zinc/64/96/45/562649645.db2.gz NOTNQGDHIPDABL-UHFFFAOYSA-N -1 3 587.986 4.690 1 10 KJCFHM O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cc([O-])c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl ZINC000044018329 562651488 /nfs/dbraw/zinc/65/14/88/562651488.db2.gz BOFYHEINUMXVSB-UHFFFAOYSA-N -1 3 602.013 4.686 1 10 KJCFHM CCOC(=O)c1cc2c(cc(OC)c([O-])c2CN2CCOCC2)nc1CSc1ccc(F)c(F)c1 ZINC000045497444 562662705 /nfs/dbraw/zinc/66/27/05/562662705.db2.gz RUPHPKYDUQTZHG-UHFFFAOYSA-N -1 3 504.555 4.528 1 10 KJCFHM O=C(NCCCN1CCC[C@H](F)C1)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1 ZINC000049877933 562690384 /nfs/dbraw/zinc/69/03/84/562690384.db2.gz GOZNVRMZHQLGIB-QFIPXVFZSA-N -1 3 538.645 4.664 1 10 KJCFHM O=C(NCCCN1CCC[C@@H](F)C1)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1 ZINC000049877935 562690365 /nfs/dbraw/zinc/69/03/65/562690365.db2.gz GOZNVRMZHQLGIB-JOCHJYFZSA-N -1 3 538.645 4.664 1 10 KJCFHM CCOC(=O)c1c(C[S@@](=O)c2ccc(F)c(F)c2)n(C)c2cc(Br)c([O-])c(Cn3ccnc3C)c21 ZINC000059422427 562702030 /nfs/dbraw/zinc/70/20/30/562702030.db2.gz CSXGPPHJUHQYNZ-DHUJRADRSA-N -1 3 566.424 4.962 1 10 KJCFHM CCOC(=O)c1c(C[S@](=O)c2ccc(F)c(F)c2)n(C)c2cc(Br)c([O-])c(Cn3ccnc3C)c21 ZINC000059422429 562702027 /nfs/dbraw/zinc/70/20/27/562702027.db2.gz CSXGPPHJUHQYNZ-PGUFJCEWSA-N -1 3 566.424 4.962 1 10 KJCFHM CN1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c([N-]c4ccccc4C(=O)c4ccccc4)n3)cc2)CC1 ZINC000064510472 562706129 /nfs/dbraw/zinc/70/61/29/562706129.db2.gz VRYBQBQKDQWRJA-UHFFFAOYSA-N -1 3 509.570 4.855 1 10 KJCFHM Cc1cc(C=C2SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)c(C)n1-c1cccc(-c2nn[n-]n2)c1 ZINC000073156695 562733849 /nfs/dbraw/zinc/73/38/49/562733849.db2.gz GGSXYHPFPKXKIS-JAIQZWGSSA-N -1 3 503.569 4.588 1 10 KJCFHM Cc1cc(C=C2SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)c(C)n1-c1cccc(-c2nnn[n-]2)c1 ZINC000073156695 562733848 /nfs/dbraw/zinc/73/38/48/562733848.db2.gz GGSXYHPFPKXKIS-JAIQZWGSSA-N -1 3 503.569 4.588 1 10 KJCFHM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCN(C)C)cccc43)cc2)n1 ZINC000073352564 562738289 /nfs/dbraw/zinc/73/82/89/562738289.db2.gz OVLGKUCOUVDMIU-UHFFFAOYSA-N -1 3 569.691 4.631 1 10 KJCFHM Cc1cc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCN(C)C)cccc43)cc2)no1 ZINC000073370464 562738382 /nfs/dbraw/zinc/73/83/82/562738382.db2.gz MEPBXVRLHNVDKZ-UHFFFAOYSA-N -1 3 544.637 4.520 1 10 KJCFHM COc1ccc([C@@H]2CC(c3c(C)c(Cl)c(C)cc3[O-])=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000082153308 562740170 /nfs/dbraw/zinc/74/01/70/562740170.db2.gz JKZPIUFBHOTKMF-FQEVSTJZSA-N -1 3 516.019 4.683 1 10 KJCFHM COc1ccc([C@H]2CC(c3c(C)c(Cl)c(C)cc3[O-])=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000082153311 562740143 /nfs/dbraw/zinc/74/01/43/562740143.db2.gz JKZPIUFBHOTKMF-HXUWFJFHSA-N -1 3 516.019 4.683 1 10 KJCFHM COc1cc([C@@H]2CC(c3c(C)c(Cl)c(C)cc3[O-])=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC ZINC000082153314 562740156 /nfs/dbraw/zinc/74/01/56/562740156.db2.gz JNCDJMZMYKUCFT-FQEVSTJZSA-N -1 3 546.045 4.691 1 10 KJCFHM COc1cc([C@H]2CC(c3c(C)c(Cl)c(C)cc3[O-])=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC ZINC000082153316 562740141 /nfs/dbraw/zinc/74/01/41/562740141.db2.gz JNCDJMZMYKUCFT-HXUWFJFHSA-N -1 3 546.045 4.691 1 10 KJCFHM COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([N+]([O-])(Cc2ccccc2)Cc2ccccc2)[C@@H](O)[C@@H](C)O1 ZINC000082175235 717135326 /nfs/dbraw/zinc/13/53/26/717135326.db2.gz YYEDQXYOGYFXSQ-UJLOZYKFSA-N -1 3 723.775 4.785 1 10 KJCFHM CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C4(O)CCCC4)c3)c([O-])c1C2=O ZINC000085593366 291858790 /nfs/dbraw/zinc/85/87/90/291858790.db2.gz HDLFCYFUPFUMDV-HNUMXDRRSA-N -1 3 720.771 4.822 1 10 biogenic,in-vitro KJCFHM CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCCC3)c([O-])c1C2=O ZINC000085593428 565149520 /nfs/dbraw/zinc/14/95/20/565149520.db2.gz IDNPPIPFPZALCT-CASJBDPCSA-N -1 3 628.674 4.517 1 10 biogenic,in-vitro KJCFHM CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(CCCc3ccccc3)c([O-])c1C2=O ZINC000085593452 291858783 /nfs/dbraw/zinc/85/87/83/291858783.db2.gz IWXNRENBYFHNIK-XHGAJZRVSA-N -1 3 664.707 4.645 1 10 biogenic,in-vitro KJCFHM CCSCCCCCCCCCCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O ZINC000095550256 562760048 /nfs/dbraw/zinc/76/00/48/562760048.db2.gz UDFNFQQSRYYHTC-XROSTGNSSA-N -1 3 785.953 4.813 1 10 KJCFHM CCSCCCCCCCCCCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O ZINC000095550256 562760047 /nfs/dbraw/zinc/76/00/47/562760047.db2.gz UDFNFQQSRYYHTC-XROSTGNSSA-N -1 3 785.953 4.813 1 10 KJCFHM COc1cc(C=C2SC(NCCCCCCCNC3=NC(=O)C(=Cc4cc(OC)c(O)c(OC)c4)S3)=NC2=O)cc(OC)c1[O-] ZINC000095560504 562763084 /nfs/dbraw/zinc/76/30/84/562763084.db2.gz CAXFEOVIAMBRBT-YFJQDTPYSA-N -1 3 656.783 4.903 1 10 KJCFHM O=S(=O)(NCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1)c1ccc(O)c([O-])c1 ZINC000095584283 562773214 /nfs/dbraw/zinc/77/32/14/562773214.db2.gz BNJSUTVRLMSWEM-UHFFFAOYSA-N -1 3 619.512 4.836 1 10 KJCFHM O=S(=O)(NCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1)c1ccc([O-])c(O)c1 ZINC000095584283 562773213 /nfs/dbraw/zinc/77/32/13/562773213.db2.gz BNJSUTVRLMSWEM-UHFFFAOYSA-N -1 3 619.512 4.836 1 10 KJCFHM COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@H](C)O1 ZINC000095749813 562788853 /nfs/dbraw/zinc/78/88/53/562788853.db2.gz VUEZAPSQNPGLMR-LSXHNGFESA-N -1 3 707.776 4.773 1 10 KJCFHM COc1ccc(N2CCN(c3cc(C(F)(F)F)ccc3CNC(=O)[C@@H](C)c3ccc([N-]S(C)(=O)=O)c(F)c3)CC2)cc1 ZINC000145907096 562837692 /nfs/dbraw/zinc/83/76/92/562837692.db2.gz JALAOUUCVOKBPN-IBGZPJMESA-N -1 3 608.658 4.971 1 10 KJCFHM COc1ccc(N2CCN(c3cc(C(F)(F)F)ccc3CNC(=O)[C@H](C)c3ccc([N-]S(C)(=O)=O)c(F)c3)CC2)cc1 ZINC000145907298 562837706 /nfs/dbraw/zinc/83/77/06/562837706.db2.gz JALAOUUCVOKBPN-LJQANCHMSA-N -1 3 608.658 4.971 1 10 KJCFHM CCc1c([O-])n(CC)c(=O)n(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O ZINC000150579180 562845428 /nfs/dbraw/zinc/84/54/28/562845428.db2.gz FYOILWTWRFXLMI-YILDDUOOSA-N -1 3 715.758 4.572 1 10 KJCFHM CCc1c([O-])n(CC)c(=O)n(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O ZINC000150579186 562845434 /nfs/dbraw/zinc/84/54/34/562845434.db2.gz FYOILWTWRFXLMI-UGNDHHRCSA-N -1 3 715.758 4.572 1 10 KJCFHM COc1cc2c(cc1OCCCN1CCN(C)CC1)nccc2Oc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1F ZINC000150603825 562847506 /nfs/dbraw/zinc/84/75/06/562847506.db2.gz AUGIDNOCFWPPSR-XTCLZLMSSA-N -1 3 654.699 4.770 1 10 KJCFHM COc1cc2c(cc1OCCCN1CCN(C)CC1)nccc2Oc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1F ZINC000150604209 562847568 /nfs/dbraw/zinc/84/75/68/562847568.db2.gz DCMNHPCOZSPBRA-YYADALCUSA-N -1 3 672.689 4.909 1 10 KJCFHM COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](O)[C@@H](C)O1 ZINC000164177965 562849567 /nfs/dbraw/zinc/84/95/67/562849567.db2.gz VUEZAPSQNPGLMR-SKXSQEIHSA-N -1 3 707.776 4.773 1 10 KJCFHM CCOP(=O)(OCC)[C@@H](NC(=O)COc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O)c1ccccc1OC ZINC000169330538 562858743 /nfs/dbraw/zinc/85/87/43/562858743.db2.gz HMZINVVZDUIWFA-MUUNZHRXSA-N -1 3 553.504 4.636 1 10 KJCFHM CCOP(=O)(OCC)[C@H](NC(=O)COc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O)c1ccccc1OC ZINC000169330540 562858729 /nfs/dbraw/zinc/85/87/29/562858729.db2.gz HMZINVVZDUIWFA-NDEPHWFRSA-N -1 3 553.504 4.636 1 10 KJCFHM CCOP(=O)(OCC)[C@@H](NC(=O)COc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O)c1ccc(OC)cc1 ZINC000169330542 562858737 /nfs/dbraw/zinc/85/87/37/562858737.db2.gz REOBSSNPFVDCEJ-MUUNZHRXSA-N -1 3 553.504 4.636 1 10 KJCFHM CCOP(=O)(OCC)[C@H](NC(=O)COc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O)c1ccc(OC)cc1 ZINC000169330544 562858735 /nfs/dbraw/zinc/85/87/35/562858735.db2.gz REOBSSNPFVDCEJ-NDEPHWFRSA-N -1 3 553.504 4.636 1 10 KJCFHM CCOP(=O)(OCC)[C@@H](NC(=O)COc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O)c1cccc(OC)c1 ZINC000169331307 562858929 /nfs/dbraw/zinc/85/89/29/562858929.db2.gz LCLRILBUYGZZFB-MUUNZHRXSA-N -1 3 553.504 4.636 1 10 KJCFHM CCOP(=O)(OCC)[C@H](NC(=O)COc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O)c1cccc(OC)c1 ZINC000169331310 562858915 /nfs/dbraw/zinc/85/89/15/562858915.db2.gz LCLRILBUYGZZFB-NDEPHWFRSA-N -1 3 553.504 4.636 1 10 KJCFHM CCOP(=O)(OCC)[C@@H](NC(=O)COc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O)c1ccccc1F ZINC000169331312 562858911 /nfs/dbraw/zinc/85/89/11/562858911.db2.gz PDYIYJLWEMSAPA-HHHXNRCGSA-N -1 3 541.468 4.767 1 10 KJCFHM CCOP(=O)(OCC)[C@H](NC(=O)COc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O)c1ccccc1F ZINC000169331313 562858931 /nfs/dbraw/zinc/85/89/31/562858931.db2.gz PDYIYJLWEMSAPA-MHZLTWQESA-N -1 3 541.468 4.767 1 10 KJCFHM CCOP(=O)(OCC)[C@@H](NC(=O)COc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O)c1ccc(F)cc1 ZINC000169331314 562858925 /nfs/dbraw/zinc/85/89/25/562858925.db2.gz OGXNUTCKGYQYPH-HHHXNRCGSA-N -1 3 541.468 4.767 1 10 KJCFHM CCOP(=O)(OCC)[C@H](NC(=O)COc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O)c1ccc(F)cc1 ZINC000169331315 562858937 /nfs/dbraw/zinc/85/89/37/562858937.db2.gz OGXNUTCKGYQYPH-MHZLTWQESA-N -1 3 541.468 4.767 1 10 KJCFHM CCOP(=O)(OCC)[C@@H](NC(=O)COc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O)c1ccccc1 ZINC000169331318 562858907 /nfs/dbraw/zinc/85/89/07/562858907.db2.gz YXNVVRNDAGCVJU-HHHXNRCGSA-N -1 3 523.478 4.628 1 10 KJCFHM CCOP(=O)(OCC)[C@H](NC(=O)COc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O)c1ccccc1 ZINC000169331321 562858913 /nfs/dbraw/zinc/85/89/13/562858913.db2.gz YXNVVRNDAGCVJU-MHZLTWQESA-N -1 3 523.478 4.628 1 10 KJCFHM CCOP(=O)(OCC)[C@@H](NC(=O)COc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O)c1cccc(C)c1 ZINC000169331323 562858935 /nfs/dbraw/zinc/85/89/35/562858935.db2.gz RTXOLZLCJPOOMJ-MUUNZHRXSA-N -1 3 537.505 4.936 1 10 KJCFHM CCOP(=O)(OCC)[C@H](NC(=O)COc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O)c1cccc(C)c1 ZINC000169331325 562858905 /nfs/dbraw/zinc/85/89/05/562858905.db2.gz RTXOLZLCJPOOMJ-NDEPHWFRSA-N -1 3 537.505 4.936 1 10 KJCFHM CCOP(=O)(OCC)[C@@H](NC(=O)COc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O)c1ccc(C)cc1 ZINC000169331327 562858918 /nfs/dbraw/zinc/85/89/18/562858918.db2.gz PFXHDWMUSHAOMM-MUUNZHRXSA-N -1 3 537.505 4.936 1 10 KJCFHM CCOP(=O)(OCC)[C@H](NC(=O)COc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O)c1ccc(C)cc1 ZINC000169331328 562858997 /nfs/dbraw/zinc/85/89/97/562858997.db2.gz PFXHDWMUSHAOMM-NDEPHWFRSA-N -1 3 537.505 4.936 1 10 KJCFHM O=C1C=C([O-])C(CNCCc2c(Cl)cccc2Cl)=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12 ZINC000299824946 562883416 /nfs/dbraw/zinc/88/34/16/562883416.db2.gz FCOLBADQDVFCOC-UHFFFAOYSA-N -1 3 504.322 4.627 1 10 KJCFHM CCCC[NH+](CCCC)CCN1CCN(c2nc3cc([O-])c4c(c3s2)C(=O)c2cccc([O-])c2C4=O)CC1 ZINC000299831354 562885546 /nfs/dbraw/zinc/88/55/46/562885546.db2.gz IMXDCJJVNQVCPP-UHFFFAOYSA-N -1 3 536.698 4.507 1 10 KJCFHM CC(C)(C)OC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CO[P@](=O)(NCCCN=[N+]=[N-])Oc1ccc(Cl)cc1 ZINC000653739228 562910064 /nfs/dbraw/zinc/91/00/64/562910064.db2.gz GQUYAETTXAWWMP-MSNLHOSTSA-N -1 3 618.943 4.843 1 10 KJCFHM CC(C)(C)OC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CO[P@@](=O)(NCCCN=[N+]=[N-])Oc1ccc(Cl)cc1 ZINC000653739229 562910080 /nfs/dbraw/zinc/91/00/80/562910080.db2.gz GQUYAETTXAWWMP-ZROMIZSCSA-N -1 3 618.943 4.843 1 10 KJCFHM