smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CN(C(C)C)CC[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000001490836 561676296 /nfs/dbraw/zinc/67/62/96/561676296.db2.gz RLQDDFZTFKMONF-OFVILXPXSA-N -1 3 511.644 3.748 1 30 KHEFHM Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)N[O-])C3=O)cc2)c2ccccc2n1 ZINC000003816571 561682982 /nfs/dbraw/zinc/68/29/82/561682982.db2.gz LJHSZEIWFDSULF-VWNXMTODSA-N -1 3 520.586 3.874 1 30 KHEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CN(C(C)C)CC[C@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000003818008 561683139 /nfs/dbraw/zinc/68/31/39/561683139.db2.gz RLQDDFZTFKMONF-PXDATVDWSA-N -1 3 511.644 3.748 1 30 KHEFHM CC[C@H](C)[C@@]1(C)C(=O)O[C@@]2(C)c3cc(C)cc([O-])c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N21 ZINC000004654723 560199055 /nfs/dbraw/zinc/19/90/55/560199055.db2.gz UITDBHSAZAFMFR-SPCPTRTPSA-N -1 3 577.630 3.576 1 30 in-vitro KHEFHM CC(C)[C@H](C(=O)N[O-])N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000010450247 561709339 /nfs/dbraw/zinc/70/93/39/561709339.db2.gz VLTOUUSTKONGKC-LLVKDONJSA-N -1 3 504.371 3.774 1 30 KHEFHM CC(C)[C@@H](C(=O)N[O-])N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000010450248 561709302 /nfs/dbraw/zinc/70/93/02/561709302.db2.gz VLTOUUSTKONGKC-NSHDSACASA-N -1 3 504.371 3.774 1 30 KHEFHM C[C@H](C(=O)N[O-])N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000010450271 561709324 /nfs/dbraw/zinc/70/93/24/561709324.db2.gz DUCBSHDQTBWWLC-SSDOTTSWSA-N -1 3 510.762 3.791 1 30 KHEFHM C[C@@H](C(=O)N[O-])N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000010450272 561709320 /nfs/dbraw/zinc/70/93/20/561709320.db2.gz DUCBSHDQTBWWLC-ZETCQYMHSA-N -1 3 510.762 3.791 1 30 KHEFHM CCOCCOc1ccc([P@@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1 ZINC000013438458 561712097 /nfs/dbraw/zinc/71/20/97/561712097.db2.gz OATYFBJQDLKLNJ-SMWWQBHQSA-N -1 3 516.453 3.822 1 30 KHEFHM CCOCCOc1ccc([P@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1 ZINC000013438464 561712094 /nfs/dbraw/zinc/71/20/94/561712094.db2.gz OATYFBJQDLKLNJ-QGFSVNGOSA-N -1 3 516.453 3.822 1 30 KHEFHM COc1ccc(S(=O)(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](C)C(=O)N[O-])cc1 ZINC000013440831 561712688 /nfs/dbraw/zinc/71/26/88/561712688.db2.gz ZSPRVFAXZGWXQT-LLVKDONJSA-N -1 3 500.417 3.818 1 30 KHEFHM O=C(N[O-])[C@H]1Cc2nccnc2CN1S(=O)(=O)c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1 ZINC000013472417 561714200 /nfs/dbraw/zinc/71/42/00/561714200.db2.gz COEMPIYVBMDEQO-RUZDIDTESA-N -1 3 518.551 3.682 1 30 KHEFHM CCCCOC(=O)N[C@H](C(=O)N[O-])[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O ZINC000013490348 561716114 /nfs/dbraw/zinc/71/61/14/561716114.db2.gz RGHQIKPHUVHVFH-NOZRDPDXSA-N -1 3 520.586 3.875 1 30 KHEFHM Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)C(C)(C)C)C(=O)N[O-])C3=O)cc2)c2ccccc2n1 ZINC000013490349 561716135 /nfs/dbraw/zinc/71/61/35/561716135.db2.gz VOKDMWUXBXSQQZ-VWNXMTODSA-N -1 3 504.587 3.511 1 30 KHEFHM CCCCOc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(Cc3ccc(Br)cc3)CC2)cc1 ZINC000013586039 561720443 /nfs/dbraw/zinc/72/04/43/561720443.db2.gz YJZSNVXLDDRADS-UHFFFAOYSA-N -1 3 525.465 3.942 1 30 KHEFHM O=C(N[O-])[C@H]1CN(C(=O)c2ccco2)CC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc32)cc1 ZINC000013587716 561720890 /nfs/dbraw/zinc/72/08/90/561720890.db2.gz UIQCNEYBEDSLMK-UNMCSNQZSA-N -1 3 514.538 3.629 1 30 KHEFHM CCCC(=O)N1CC[C@H](C(=O)Nc2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)N[O-])C1 ZINC000013587718 561720895 /nfs/dbraw/zinc/72/08/95/561720895.db2.gz LDBLVRGRVILSTH-ZEQRLZLVSA-N -1 3 504.587 3.831 1 30 KHEFHM Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)C(C)C)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000013587719 561720901 /nfs/dbraw/zinc/72/09/01/561720901.db2.gz QOGHJMHAONXOFF-ZEQRLZLVSA-N -1 3 504.587 3.687 1 30 KHEFHM Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OC4CC4)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000013587723 561720861 /nfs/dbraw/zinc/72/08/61/561720861.db2.gz DQLBBYKDXWLUIC-ZEQRLZLVSA-N -1 3 518.570 3.803 1 30 KHEFHM CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)N[O-])C(=O)NCCc1ccccn1 ZINC000013742004 561726237 /nfs/dbraw/zinc/72/62/37/561726237.db2.gz AJPFDJXQTUJCCW-NTKDMRAZSA-N -1 3 533.069 3.686 1 30 KHEFHM CCCCc1nc(Cl)c(C=NNC2=NCCN2)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013823705 561732728 /nfs/dbraw/zinc/73/27/28/561732728.db2.gz AAAXWRLNADMLIF-WKULSOCRSA-N -1 3 503.014 3.657 1 30 KHEFHM CCCCc1nc(Cl)c(C=NNC2=NCCN2)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013823705 561732726 /nfs/dbraw/zinc/73/27/26/561732726.db2.gz AAAXWRLNADMLIF-WKULSOCRSA-N -1 3 503.014 3.657 1 30 KHEFHM CCCCC1=NC2(CCN(C(=O)[C@@H](N)CS)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013833579 561733871 /nfs/dbraw/zinc/73/38/71/561733871.db2.gz BMSHADILJXFXJX-QHCPKHFHSA-N -1 3 522.671 3.601 1 30 KHEFHM COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)N[O-])cc1 ZINC000014951797 561746220 /nfs/dbraw/zinc/74/62/20/561746220.db2.gz KTTAUIWWFGTEIT-AREMUKBSSA-N -1 3 555.653 3.857 1 30 KHEFHM Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)c4ccccc4)C(=O)N[O-])C3=O)cc2)c2ccccc2n1 ZINC000026172333 561770155 /nfs/dbraw/zinc/77/01/55/561770155.db2.gz OWZWNKSSYNZLEH-VPUSJEBWSA-N -1 3 524.577 3.779 1 30 KHEFHM COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)NCc2cccc3ccccc32)C(=O)N[O-])cc1 ZINC000026175336 561770754 /nfs/dbraw/zinc/77/07/54/561770754.db2.gz UXHIXUQPMLHREQ-MUUNZHRXSA-N -1 3 634.711 3.922 1 30 KHEFHM CCCCC/C=C/C(=O)N([O-])CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(=O)/C=C/CCCCC)C(=O)OC(C)(C)C ZINC000026181288 561771853 /nfs/dbraw/zinc/77/18/53/561771853.db2.gz XPQACTZLMOTDSL-JSAVKQRWSA-N -1 3 640.819 3.561 1 30 KHEFHM O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](C(=O)N[O-])C1CCC(F)(F)CC1)c1cnc2ccccc2n1 ZINC000026283662 561779426 /nfs/dbraw/zinc/77/94/26/561779426.db2.gz VKGXMQBUCSAHGP-APTRMMRNSA-N -1 3 512.557 3.669 1 30 KHEFHM O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C(=O)N[O-])C1CCC(F)(F)CC1)c1cnc2ccccc2n1 ZINC000026283668 561779456 /nfs/dbraw/zinc/77/94/56/561779456.db2.gz VKGXMQBUCSAHGP-UCFCWBNQSA-N -1 3 512.557 3.669 1 30 KHEFHM COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCC(Cc3ccccc3)CC2)C(=O)N[O-])cc1 ZINC000026400240 561788026 /nfs/dbraw/zinc/78/80/26/561788026.db2.gz DFJSXHMDXDMFGS-MUUNZHRXSA-N -1 3 623.728 3.750 1 30 KHEFHM COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C(=O)N[O-])c(C)c1C ZINC000026400663 561788183 /nfs/dbraw/zinc/78/81/83/561788183.db2.gz GDYDGGBDRIVFOF-MUUNZHRXSA-N -1 3 710.806 3.675 1 30 KHEFHM COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)C(=O)N[O-])c(C)c1C ZINC000026468703 561790084 /nfs/dbraw/zinc/79/00/84/561790084.db2.gz XBFJQKIHALLFRT-HHHXNRCGSA-N -1 3 652.770 3.543 1 30 KHEFHM O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-])OCc1ccccc1 ZINC000026501280 561795621 /nfs/dbraw/zinc/79/56/21/561795621.db2.gz NXIOVRTXRHTPDW-SXOMAYOGSA-N -1 3 539.592 3.720 1 30 KHEFHM O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-])OCc1ccccc1 ZINC000026501283 561795596 /nfs/dbraw/zinc/79/55/96/561795596.db2.gz NXIOVRTXRHTPDW-SVBPBHIXSA-N -1 3 539.592 3.720 1 30 KHEFHM O=C([N-]O)c1c(OC2CCOCC2)cccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1 ZINC000026503736 561796142 /nfs/dbraw/zinc/79/61/42/561796142.db2.gz JXCJPSURORGUCZ-UHFFFAOYSA-N -1 3 544.548 3.614 1 30 KHEFHM CC[C@@H](C)[C@@H](NCN(Cc1ccc(F)cc1)C(=O)c1cccc(Cl)c1)C(=O)N[C@H](Cc1cscn1)C(=O)N[O-] ZINC000026505790 561796604 /nfs/dbraw/zinc/79/66/04/561796604.db2.gz WEBCLNFUFRNKRS-UOKFIYJESA-N -1 3 576.094 3.773 1 30 KHEFHM CC[C@@H](C)[C@@H](NCN(Cc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1)C(=O)N[C@H](Cc1cscn1)C(=O)N[O-] ZINC000026572226 561798280 /nfs/dbraw/zinc/79/82/80/561798280.db2.gz GIYJXABQNDQEEF-UOKFIYJESA-N -1 3 576.094 3.773 1 30 KHEFHM CC[C@@H](C)[C@@H](NCN(Cc1ccc(F)cc1)C(=O)c1ccc(Br)cc1)C(=O)N[C@H](Cc1cscn1)C(=O)N[O-] ZINC000026572762 561798392 /nfs/dbraw/zinc/79/83/92/561798392.db2.gz WCPKDGPAXDVWRK-UOKFIYJESA-N -1 3 620.545 3.882 1 30 KHEFHM CCCCCC[C@H]1C(=O)N[C@H](C(=O)NCc2ccccc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)N[O-] ZINC000026580059 561805446 /nfs/dbraw/zinc/80/54/46/561805446.db2.gz IJYFFYFRXXYYEZ-ZNZIZOMTSA-N -1 3 509.647 3.911 1 30 KHEFHM CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)Nc2cccc3c2Cc2ccccc2-3)Cc2ccc(cc2)OCCC[C@@H]1C(=O)N[O-] ZINC000026646677 561807536 /nfs/dbraw/zinc/80/75/36/561807536.db2.gz HZVFDFBSGDKBHI-DLTIGGJNSA-N -1 3 612.727 3.997 1 30 KHEFHM O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCCCN1CCOCC1)N[O-] ZINC000026657227 561809665 /nfs/dbraw/zinc/80/96/65/561809665.db2.gz MWWSEQIBKWJTDA-VPUSJEBWSA-N -1 3 579.182 3.858 1 30 KHEFHM Cc1ccc(CCC[C@H](CC(=O)N[O-])C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCCN2CCOCC2)cc1 ZINC000026658294 561809857 /nfs/dbraw/zinc/80/98/57/561809857.db2.gz UVOFCKSSQUNXIZ-IZLXSDGUSA-N -1 3 558.764 3.513 1 30 KHEFHM NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccc(Cl)cc2)CC(=O)N[O-])cc1 ZINC000026664817 561811034 /nfs/dbraw/zinc/81/10/34/561811034.db2.gz NLAVZJASCRYXPN-SQHAQQRYSA-N -1 3 621.200 3.636 1 30 KHEFHM O=C(C[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)N[O-] ZINC000026665574 561811176 /nfs/dbraw/zinc/81/11/76/561811176.db2.gz GUZGPOXXYDGIIW-IZLXSDGUSA-N -1 3 509.606 3.938 1 30 KHEFHM CC(C)C[C@H]1C(=O)N2C[C@@H]1CCCCCOc1ccc(cc1)C[C@H]2C(=O)NCCCCCC(=O)N[O-] ZINC000026731782 561816738 /nfs/dbraw/zinc/81/67/38/561816738.db2.gz WYIZVDUQZZZLAR-CAOCKLPOSA-N -1 3 501.668 3.853 1 30 KHEFHM CN(C)c1cccc2c1cccc2S(=O)(=O)N(C)C[C@H](C(=O)N[O-])[C@@H](CC1CCCC1)C(=O)N1CCCCC1 ZINC000026734891 561817305 /nfs/dbraw/zinc/81/73/05/561817305.db2.gz ZRDGYJAMDSHROJ-RPBOFIJWSA-N -1 3 558.745 3.857 1 30 KHEFHM CN(C[C@H](C(=O)N[O-])[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)c1cccc2ccccc21 ZINC000026734935 561817272 /nfs/dbraw/zinc/81/72/72/561817272.db2.gz FCGVXISUYVDDPU-RPWUZVMVSA-N -1 3 515.676 3.791 1 30 KHEFHM CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)N[O-])[C@@H](CCCc2cccc3ccccc32)C(=O)N1 ZINC000026741937 561818302 /nfs/dbraw/zinc/81/83/02/561818302.db2.gz KAJAADJOOYZIPJ-PKTNWEFCSA-N -1 3 531.653 3.937 1 30 KHEFHM O=C(CCCSC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1)N[O-] ZINC000026744055 561818510 /nfs/dbraw/zinc/81/85/10/561818510.db2.gz QJKGXEPSKNSPTA-DEOSSOPVSA-N -1 3 505.640 3.639 1 30 KHEFHM O=C(CCCSC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1)N[O-] ZINC000026752039 561819861 /nfs/dbraw/zinc/81/98/61/561819861.db2.gz NUXCLEZHAWOTLK-VWLOTQADSA-N -1 3 505.640 3.716 1 30 KHEFHM COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccn2)c2ccccn2)[C@@H](CCSCc2ccccc2)C(=O)N[O-])cc1 ZINC000026832725 561823313 /nfs/dbraw/zinc/82/33/13/561823313.db2.gz SWRNCXLTVBBIMK-NDEPHWFRSA-N -1 3 635.768 3.579 1 30 KHEFHM COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccn2)c2ccccn2)[C@H](CCSCc2ccccc2)C(=O)N[O-])cc1 ZINC000026832729 561823305 /nfs/dbraw/zinc/82/33/05/561823305.db2.gz SWRNCXLTVBBIMK-MUUNZHRXSA-N -1 3 635.768 3.579 1 30 KHEFHM COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)[C@@H](CCSCc2ccccc2)C(=O)N[O-])cc1 ZINC000026834975 561823964 /nfs/dbraw/zinc/82/39/64/561823964.db2.gz ZUICQLWFCKUDMO-VWLOTQADSA-N -1 3 563.742 3.580 1 30 KHEFHM COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)[C@H](CCSCc2ccccc2)C(=O)N[O-])cc1 ZINC000026834976 561823995 /nfs/dbraw/zinc/82/39/95/561823995.db2.gz ZUICQLWFCKUDMO-RUZDIDTESA-N -1 3 563.742 3.580 1 30 KHEFHM CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCSc1ccccc1 ZINC000027076488 561834247 /nfs/dbraw/zinc/83/42/47/561834247.db2.gz RSJPWXZHCGPBDY-DVECYGJZSA-N -1 3 510.660 3.662 1 30 KHEFHM CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCOCc1ccccc1 ZINC000027080995 561834970 /nfs/dbraw/zinc/83/49/70/561834970.db2.gz ZICWKULKLWQFSX-KCWPFWIISA-N -1 3 536.673 3.866 1 30 KHEFHM CCCCC1=NC2(CCN(C(=O)[C@H](N)CS)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000027082207 561835316 /nfs/dbraw/zinc/83/53/16/561835316.db2.gz BMSHADILJXFXJX-HSZRJFAPSA-N -1 3 522.671 3.601 1 30 KHEFHM COc1ccc(C(=O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)N[O-])CC(C)C)cc1 ZINC000027083118 561835585 /nfs/dbraw/zinc/83/55/85/561835585.db2.gz PTJYVZPVYGFSNE-AMGIVPHBSA-N -1 3 564.683 3.931 1 30 KHEFHM Cc1ccc(CCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](CCc2ccccc2)C(=O)N[O-])cc1 ZINC000027086597 561836460 /nfs/dbraw/zinc/83/64/60/561836460.db2.gz MGDXGNWHMISTJT-SXOMAYOGSA-N -1 3 501.627 3.526 1 30 KHEFHM Cc1ccc(CCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc2ccccc2)C(=O)N[O-])cc1 ZINC000027086604 561836496 /nfs/dbraw/zinc/83/64/96/561836496.db2.gz MGDXGNWHMISTJT-SVBPBHIXSA-N -1 3 501.627 3.526 1 30 KHEFHM CC(=O)N1CC[C@H](C(=O)Nc2ccc(COc3ccnc4cc(C(F)(F)F)ccc43)cc2)[C@@H](C(=O)N[O-])C1 ZINC000027426312 561858432 /nfs/dbraw/zinc/85/84/32/561858432.db2.gz DWPJTZNVLPANSJ-FPOVZHCZSA-N -1 3 530.503 3.761 1 30 KHEFHM Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccco4)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000027433591 561859771 /nfs/dbraw/zinc/85/97/71/561859771.db2.gz FGMZHMTZHZNKCA-ZEQRLZLVSA-N -1 3 528.565 3.938 1 30 KHEFHM Cc1cc(COc2ccc(NC(=O)[C@H]3CN(C(=O)c4ccco4)CC[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000027435413 561859994 /nfs/dbraw/zinc/85/99/94/561859994.db2.gz DENDBTOOZOCPQJ-ZEQRLZLVSA-N -1 3 528.565 3.938 1 30 KHEFHM Cc1cc(OCc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccco4)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000027435933 561860135 /nfs/dbraw/zinc/86/01/35/561860135.db2.gz RFVBJRNTFIODDG-GMAHTHKFSA-N -1 3 528.565 3.938 1 30 KHEFHM [NH3+][C@@H](Cc1ccc(C(=O)[O-])cc1)[C@H]([S-])C(=O)N[C@@H](Cn1ccc2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 ZINC000027523659 561865087 /nfs/dbraw/zinc/86/50/87/561865087.db2.gz NADYYDUIPJSAAB-SUGCFTRWSA-N -1 3 677.827 3.737 1 30 KHEFHM CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCN1CCN(CCOCc2ccc([O-])c(C(N)=O)c2)CC1 ZINC000027561733 561870929 /nfs/dbraw/zinc/87/09/29/561870929.db2.gz LOKLTBZVOBVECV-UHFFFAOYSA-N -1 3 630.668 3.543 1 30 KHEFHM CN1CCN(C(=O)CCCCCC2=C(CCCCCC(=O)N3CCN(C)CC3)C(=O)c3c([O-])cccc3C2=O)CC1 ZINC000027636506 561874595 /nfs/dbraw/zinc/87/45/95/561874595.db2.gz YKBVSMGZCFVVED-UHFFFAOYSA-N -1 3 566.743 3.517 1 30 KHEFHM CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](O)C(=O)N[O-])C(=O)NC(c1ccccc1)c1ccccc1 ZINC000027650411 561876401 /nfs/dbraw/zinc/87/64/01/561876401.db2.gz NXKGLSOWQLOKML-FPNNDXFKSA-N -1 3 545.680 3.929 1 30 KHEFHM COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CCCCNC(=O)Oc2ccccc2)C(=O)N[O-])cc1 ZINC000027997974 561894141 /nfs/dbraw/zinc/89/41/41/561894141.db2.gz QONXLCBLIJQPOY-RUZDIDTESA-N -1 3 541.626 3.719 1 30 KHEFHM [O-]/N=C(\Cn1cnc2c1ncnc2-n1cccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000028102757 561901955 /nfs/dbraw/zinc/90/19/55/561901955.db2.gz XWMXVUMVNQHOLW-IVQJCJPDSA-N -1 3 506.614 3.854 1 30 KHEFHM Cc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)N[O-] ZINC000028106154 561902378 /nfs/dbraw/zinc/90/23/78/561902378.db2.gz SPFNAZONNQVPIJ-XZOQPEGZSA-N -1 3 538.649 3.984 1 30 KHEFHM CC(C)ON([C@H](CCNC(=O)OCc1ccccc1)C(=O)N[O-])S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000028127921 561905224 /nfs/dbraw/zinc/90/52/24/561905224.db2.gz PKVXJRTWUNPBJP-RUZDIDTESA-N -1 3 541.626 3.875 1 30 KHEFHM COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)N[O-])cc1 ZINC000028237441 561910008 /nfs/dbraw/zinc/91/00/08/561910008.db2.gz YQFZZIHZGQCWCQ-RUZDIDTESA-N -1 3 599.662 3.586 1 30 KHEFHM COc1ccc(S(=O)(=O)N(Cc2ccc(-c3cnns3)cc2)[C@H](Cc2cccs2)C(=O)N[O-])cc1 ZINC000028237780 561910024 /nfs/dbraw/zinc/91/00/24/561910024.db2.gz UAFLOUCCMQZOCB-OAQYLSRUSA-N -1 3 530.653 3.583 1 30 KHEFHM COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)OCc2ccccc2Br)C(=O)N[O-])cc1 ZINC000028238341 561910040 /nfs/dbraw/zinc/91/00/40/561910040.db2.gz LCVNKFOOCIFLMG-XMMPIXPASA-N -1 3 664.531 3.958 1 30 KHEFHM COc1ccc(S(=O)(=O)N(Cc2ccc(I)cc2)[C@H](Cc2cccs2)C(=O)N[O-])cc1 ZINC000028238368 561910053 /nfs/dbraw/zinc/91/00/53/561910053.db2.gz ZWUSFZIESJIRML-HXUWFJFHSA-N -1 3 572.446 3.669 1 30 KHEFHM COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)OCc2ccccc2Cl)C(=O)N[O-])cc1 ZINC000028239600 561910262 /nfs/dbraw/zinc/91/02/62/561910262.db2.gz GDPDEHNSRMALGQ-XMMPIXPASA-N -1 3 620.080 3.849 1 30 KHEFHM COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CSc2ccc(C)cc2)C(=O)N[O-])cc1 ZINC000028239969 561910406 /nfs/dbraw/zinc/91/04/06/561910406.db2.gz DFTVRGOBIBLALD-JOCHJYFZSA-N -1 3 530.624 3.590 1 30 KHEFHM COc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2cccs2)C(=O)N[O-])cc1 ZINC000028240614 561910342 /nfs/dbraw/zinc/91/03/42/561910342.db2.gz PNSZBGOVYRQMPV-HXUWFJFHSA-N -1 3 525.446 3.827 1 30 KHEFHM COc1ccc(S(=O)(=O)N(Cc2cccc(Br)c2)[C@H](Cc2cccs2)C(=O)N[O-])cc1 ZINC000028241809 561910477 /nfs/dbraw/zinc/91/04/77/561910477.db2.gz ITIHIGZSRQMLMP-HXUWFJFHSA-N -1 3 525.446 3.827 1 30 KHEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CN(C(C)C)CC[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028358261 561916454 /nfs/dbraw/zinc/91/64/54/561916454.db2.gz RLQDDFZTFKMONF-BWKNWUBXSA-N -1 3 511.644 3.748 1 30 KHEFHM C=CCN1CC[C@H](C(=O)N[O-])[C@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1 ZINC000028371840 561918468 /nfs/dbraw/zinc/91/84/68/561918468.db2.gz PGTJOSSSBWAALE-OFVILXPXSA-N -1 3 509.628 3.525 1 30 KHEFHM C=CCN1CC[C@H](C(=O)N[O-])[C@@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1 ZINC000028371847 561918491 /nfs/dbraw/zinc/91/84/91/561918491.db2.gz PGTJOSSSBWAALE-BWKNWUBXSA-N -1 3 509.628 3.525 1 30 KHEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CCN(C(C)C)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028375430 561919064 /nfs/dbraw/zinc/91/90/64/561919064.db2.gz IFZNBBFLMYGGPO-CPJSRVTESA-N -1 3 511.644 3.748 1 30 KHEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CCN(C(C)C)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028375438 561919126 /nfs/dbraw/zinc/91/91/26/561919126.db2.gz IFZNBBFLMYGGPO-NLFFAJNJSA-N -1 3 511.644 3.748 1 30 KHEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)N[O-])CCN(C(C)C)C3)cc2)c2ccccc2n1 ZINC000028378027 561919545 /nfs/dbraw/zinc/91/95/45/561919545.db2.gz AENHIDVKFOYIJJ-MHZLTWQESA-N -1 3 511.644 3.892 1 30 KHEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)N[O-])CCN(C(C)C)C3)cc2)c2ccccc2n1 ZINC000028378033 561919570 /nfs/dbraw/zinc/91/95/70/561919570.db2.gz AENHIDVKFOYIJJ-HHHXNRCGSA-N -1 3 511.644 3.892 1 30 KHEFHM COc1ccc2c(c1)c(CC(=O)Nc1nc(CC(=O)N[O-])cs1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000028397267 561923326 /nfs/dbraw/zinc/92/33/26/561923326.db2.gz GQHRTCCSXOZSDH-UHFFFAOYSA-N -1 3 512.975 3.986 1 30 KHEFHM O=C([N-]S(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCNCC2)cc1 ZINC000028568790 561937406 /nfs/dbraw/zinc/93/74/06/561937406.db2.gz UKYYFKDMDRZTMY-UHFFFAOYSA-N -1 3 541.655 3.902 1 30 KHEFHM O=C(N[O-])[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028604484 561940656 /nfs/dbraw/zinc/94/06/56/561940656.db2.gz QPAWJEUEFKFVRF-HSZRJFAPSA-N -1 3 500.555 3.650 1 30 KHEFHM O=C(N[O-])[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028604485 561940671 /nfs/dbraw/zinc/94/06/71/561940671.db2.gz QPAWJEUEFKFVRF-QHCPKHFHSA-N -1 3 500.555 3.650 1 30 KHEFHM CCC#CCOc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(Cc3ccc(Br)cc3)CC2)cc1 ZINC000028636911 561941484 /nfs/dbraw/zinc/94/14/84/561941484.db2.gz XMAZUULAIZPAJR-UHFFFAOYSA-N -1 3 535.460 3.555 1 30 KHEFHM [O-]c1ccc(/C=N/c2ccc(N3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000028712545 561953223 /nfs/dbraw/zinc/95/32/23/561953223.db2.gz RNPNHXFAGPALMU-UNPDLACLSA-N -1 3 518.568 3.723 1 30 KHEFHM [O-]c1ccc(/C=N/c2ccc(N3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000028712546 561953234 /nfs/dbraw/zinc/95/32/34/561953234.db2.gz RNPNHXFAGPALMU-FIAFYXTNSA-N -1 3 518.568 3.723 1 30 KHEFHM Cc1cc(Oc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028821945 561966584 /nfs/dbraw/zinc/96/65/84/561966584.db2.gz MVYIZSZGFKGROM-RBBKRZOGSA-N -1 3 506.559 3.806 1 30 KHEFHM Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028821947 561966615 /nfs/dbraw/zinc/96/66/15/561966615.db2.gz CXBWDVDCCWRTQK-LADGPHEKSA-N -1 3 504.587 3.605 1 30 KHEFHM CC(C)=CC[C@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O ZINC000028882575 561977129 /nfs/dbraw/zinc/97/71/29/561977129.db2.gz LBVGRNBCRAEUQX-XMMPIXPASA-N -1 3 515.613 3.737 1 30 KHEFHM CC(C)=CC[C@@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O ZINC000028882581 561977123 /nfs/dbraw/zinc/97/71/23/561977123.db2.gz LBVGRNBCRAEUQX-DEOSSOPVSA-N -1 3 515.613 3.737 1 30 KHEFHM C[C@@]1(CC=C2CCC2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O ZINC000028882601 561977114 /nfs/dbraw/zinc/97/71/14/561977114.db2.gz IKLIXVLBMVTIDP-RUZDIDTESA-N -1 3 527.624 3.881 1 30 KHEFHM CC(C)CC[C@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O ZINC000028882644 561977202 /nfs/dbraw/zinc/97/72/02/561977202.db2.gz ZTRJLSWOQIDJIS-XMMPIXPASA-N -1 3 517.629 3.817 1 30 KHEFHM CC(C)CC[C@]1(C)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882644 561977200 /nfs/dbraw/zinc/97/72/00/561977200.db2.gz ZTRJLSWOQIDJIS-XMMPIXPASA-N -1 3 517.629 3.817 1 30 KHEFHM CC(C)CC[C@@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O ZINC000028882650 561977253 /nfs/dbraw/zinc/97/72/53/561977253.db2.gz ZTRJLSWOQIDJIS-DEOSSOPVSA-N -1 3 517.629 3.817 1 30 KHEFHM CC(C)CC[C@@]1(C)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882650 561977251 /nfs/dbraw/zinc/97/72/51/561977251.db2.gz ZTRJLSWOQIDJIS-DEOSSOPVSA-N -1 3 517.629 3.817 1 30 KHEFHM C[C@]1(CCC2CCC2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O ZINC000028882667 561977195 /nfs/dbraw/zinc/97/71/95/561977195.db2.gz PLEWNNCHRZYRKY-VWLOTQADSA-N -1 3 529.640 3.961 1 30 KHEFHM C[C@]1(CCC2CCC2)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882667 561977193 /nfs/dbraw/zinc/97/71/93/561977193.db2.gz PLEWNNCHRZYRKY-VWLOTQADSA-N -1 3 529.640 3.961 1 30 KHEFHM C[C@@]1(CCC2CCC2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O ZINC000028882673 561977318 /nfs/dbraw/zinc/97/73/18/561977318.db2.gz PLEWNNCHRZYRKY-RUZDIDTESA-N -1 3 529.640 3.961 1 30 KHEFHM C[C@@]1(CCC2CCC2)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882673 561977315 /nfs/dbraw/zinc/97/73/15/561977315.db2.gz PLEWNNCHRZYRKY-RUZDIDTESA-N -1 3 529.640 3.961 1 30 KHEFHM CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)N[O-])cc1 ZINC000029038019 561988816 /nfs/dbraw/zinc/98/88/16/561988816.db2.gz HWRTYSUSQVJAGF-RBBKRZOGSA-N -1 3 521.618 3.679 1 30 KHEFHM CS(=O)(=O)N(C[C@@H](C(=O)N[O-])N1CCCCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 ZINC000029039899 561990267 /nfs/dbraw/zinc/99/02/67/561990267.db2.gz UBYVBDDXGLCPEF-FQEVSTJZSA-N -1 3 501.527 3.624 1 30 KHEFHM Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(Cc4ccccc4)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000029130054 562002280 /nfs/dbraw/zinc/00/22/80/562002280.db2.gz XZHJCGLTNPMNLE-XTEPFMGCSA-N -1 3 510.594 3.858 1 30 KHEFHM CCCC[C@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O ZINC000029131358 562002980 /nfs/dbraw/zinc/00/29/80/562002980.db2.gz BGXHOYWDLYVYAZ-HSZRJFAPSA-N -1 3 503.602 3.571 1 30 KHEFHM CCCC[C@]1(C)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000029131358 562002979 /nfs/dbraw/zinc/00/29/79/562002979.db2.gz BGXHOYWDLYVYAZ-HSZRJFAPSA-N -1 3 503.602 3.571 1 30 KHEFHM CCCC1(CCC)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000029131440 562003039 /nfs/dbraw/zinc/00/30/39/562003039.db2.gz OWECDRVTDSTQDD-UHFFFAOYSA-N -1 3 517.629 3.961 1 30 KHEFHM O=C(CCCCCC(=O)N(CC(=O)Nc1cccc2cccnc21)CC(=O)Nc1cccc2cccnc21)N[O-] ZINC000029133325 562003674 /nfs/dbraw/zinc/00/36/74/562003674.db2.gz SBMGJAVTUPAYSP-UHFFFAOYSA-N -1 3 542.596 3.645 1 30 KHEFHM O=C(CCCCCC(=O)N(CC(=O)Nc1nc2ccccc2s1)CC(=O)Nc1nc2ccccc2s1)N[O-] ZINC000029133400 562003682 /nfs/dbraw/zinc/00/36/82/562003682.db2.gz DKKBXRVSZIROLK-UHFFFAOYSA-N -1 3 554.654 3.768 1 30 KHEFHM CC[C@@H](C)[C@H](NCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000029250243 562011131 /nfs/dbraw/zinc/01/11/31/562011131.db2.gz HUKBUWVJCHSBPH-WRXPHCQZSA-N -1 3 713.986 3.819 1 30 KHEFHM COc1ccc(S(=O)(=O)[C@@H](CCC(=O)N2CCCc3ccccc32)CC(=O)N[O-])cc1OC1CCCC1 ZINC000029389564 562016977 /nfs/dbraw/zinc/01/69/77/562016977.db2.gz SNKXLTDCGDAPHC-QFIPXVFZSA-N -1 3 530.643 3.814 1 30 KHEFHM COc1ccc(S(=O)(=O)[C@H](CCC(=O)N2CCCc3ccccc32)CC(=O)N[O-])cc1OC1CCCC1 ZINC000029389567 562017034 /nfs/dbraw/zinc/01/70/34/562017034.db2.gz SNKXLTDCGDAPHC-JOCHJYFZSA-N -1 3 530.643 3.814 1 30 KHEFHM COc1ccc(S(=O)(=O)[C@@H](CCN(C)C(=O)OCc2ccccc2)CC(=O)N[O-])cc1OC1CCCC1 ZINC000029392806 562017786 /nfs/dbraw/zinc/01/77/86/562017786.db2.gz MMVAAAGUQUNADB-QFIPXVFZSA-N -1 3 534.631 3.713 1 30 KHEFHM COc1ccc(S(=O)(=O)[C@H](CCN(C)C(=O)OCc2ccccc2)CC(=O)N[O-])cc1OC1CCCC1 ZINC000029392810 562017818 /nfs/dbraw/zinc/01/78/18/562017818.db2.gz MMVAAAGUQUNADB-JOCHJYFZSA-N -1 3 534.631 3.713 1 30 KHEFHM COc1ccc(S(=O)(=O)[C@@H](CCOC(=O)N(C)c2ccccc2)CC(=O)N[O-])cc1OC1CCCC1 ZINC000029396408 562018620 /nfs/dbraw/zinc/01/86/20/562018620.db2.gz KDMOASCHWTZIML-NRFANRHFSA-N -1 3 520.604 3.718 1 30 KHEFHM COc1ccc(S(=O)(=O)[C@H](CCOC(=O)N(C)c2ccccc2)CC(=O)N[O-])cc1OC1CCCC1 ZINC000029396412 562018618 /nfs/dbraw/zinc/01/86/18/562018618.db2.gz KDMOASCHWTZIML-OAQYLSRUSA-N -1 3 520.604 3.718 1 30 KHEFHM COc1ccc(S(=O)(=O)[C@@H](CCCC(=O)N(C)c2ccccc2)CC(=O)N[O-])cc1OC1CCCC1 ZINC000029396638 562018713 /nfs/dbraw/zinc/01/87/13/562018713.db2.gz HTLIQNNZGMWTCP-NRFANRHFSA-N -1 3 518.632 3.888 1 30 KHEFHM COc1ccc(S(=O)(=O)[C@H](CCCC(=O)N(C)c2ccccc2)CC(=O)N[O-])cc1OC1CCCC1 ZINC000029396642 562018753 /nfs/dbraw/zinc/01/87/53/562018753.db2.gz HTLIQNNZGMWTCP-OAQYLSRUSA-N -1 3 518.632 3.888 1 30 KHEFHM CC#CCOc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000034026494 562038067 /nfs/dbraw/zinc/03/80/67/562038067.db2.gz MVCDTECIYPRJTL-UHFFFAOYSA-N -1 3 511.427 3.709 1 30 KHEFHM CCCCCCCCn1c(=O)[n-]n(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)c1=O ZINC000034801607 562041235 /nfs/dbraw/zinc/04/12/35/562041235.db2.gz PWNRWNDSJIDVON-LJAQVGFWSA-N -1 3 608.765 3.749 1 30 KHEFHM CC1=C(CCC(=O)NCCCC[NH2+]CCCNC(=O)CCC2=C(C)C(=O)c3cccc([O-])c3C2=O)C(=O)c2c([O-])cccc2C1=O ZINC000036113892 562047347 /nfs/dbraw/zinc/04/73/47/562047347.db2.gz LLMOQBANSFDLEJ-UHFFFAOYSA-N -1 3 629.710 3.742 1 30 KHEFHM CCC(=O)N1CCC(CC(=O)N[O-])(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1 ZINC000036351975 562059449 /nfs/dbraw/zinc/05/94/49/562059449.db2.gz SFSKPKLATIXRLH-UHFFFAOYSA-N -1 3 504.587 3.519 1 30 KHEFHM Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCN(C4=NCCS4)CC3)cc2)c2ccccc2n1 ZINC000036351978 562059575 /nfs/dbraw/zinc/05/95/75/562059575.db2.gz XNQVZVNWVMQCPC-UHFFFAOYSA-N -1 3 533.654 3.685 1 30 KHEFHM Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCN(C(=O)C(C)C)CC3)cc2)c2ccccc2n1 ZINC000036351980 562059562 /nfs/dbraw/zinc/05/95/62/562059562.db2.gz CBKSKDVWCOUHEC-UHFFFAOYSA-N -1 3 518.614 3.765 1 30 KHEFHM N#Cc1c[n-]c(C(=O)Nc2ccc(C3CCN(C(=O)CCN4CCOCC4)CC3)cc2C2=CCCCC2)n1 ZINC000038257808 562070837 /nfs/dbraw/zinc/07/08/37/562070837.db2.gz KMNMIWIJQSLPMT-UHFFFAOYSA-N -1 3 516.646 3.919 1 30 KHEFHM CCCC[C@@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O ZINC000038364291 562071434 /nfs/dbraw/zinc/07/14/34/562071434.db2.gz BGXHOYWDLYVYAZ-QHCPKHFHSA-N -1 3 503.602 3.571 1 30 KHEFHM CCCC[C@@]1(C)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000038364291 562071433 /nfs/dbraw/zinc/07/14/33/562071433.db2.gz BGXHOYWDLYVYAZ-QHCPKHFHSA-N -1 3 503.602 3.571 1 30 KHEFHM O=C(CCCCC[C@H](NC(=O)c1cc2c(cccc2Br)[nH]1)C(=O)NCc1ccccc1)N[O-] ZINC000040576088 562078321 /nfs/dbraw/zinc/07/83/21/562078321.db2.gz IEHKVUQEBWCOCC-FQEVSTJZSA-N -1 3 515.408 3.801 1 30 KHEFHM CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)N[O-])C(=O)NC2(Cc3ccccc3)CCCC2)cc1 ZINC000040576174 562078304 /nfs/dbraw/zinc/07/83/04/562078304.db2.gz ZJIATGJNIDKVSJ-VWLOTQADSA-N -1 3 508.663 3.979 1 30 KHEFHM Cc1cc(COc2ccc(N3CC[C@@H]([C@H](NC(=O)OC(C)(C)C)C(=O)N[O-])C3=O)cc2)c2ccccc2n1 ZINC000040872585 562081665 /nfs/dbraw/zinc/08/16/65/562081665.db2.gz LJHSZEIWFDSULF-UPVQGACJSA-N -1 3 520.586 3.874 1 30 KHEFHM COc1ccc(-c2n[n-]c(=O)c(C(N=Nc3cccc(OC)c3)c3cc(OC)c(OC)c(OC)c3)n2)cc1 ZINC000040915663 562083937 /nfs/dbraw/zinc/08/39/37/562083937.db2.gz ABLDGZYCNSWNJY-JJKYIXSRSA-N -1 3 517.542 3.739 1 30 KHEFHM COc1ccc(-c2n[n-]c(=O)c(C(N=Nc3ccccc3OC)c3cc(OC)c(OC)c(OC)c3)n2)cc1 ZINC000040918155 562084202 /nfs/dbraw/zinc/08/42/02/562084202.db2.gz IAZGGRUHXTUNMO-JJKYIXSRSA-N -1 3 517.542 3.739 1 30 KHEFHM Cn1ccnc1CN[C@@]1(CCC(C)(C)C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O ZINC000042803681 562088348 /nfs/dbraw/zinc/08/83/48/562088348.db2.gz FBUCHQLUZAIFRQ-LJAQVGFWSA-N -1 3 626.761 3.668 1 30 KHEFHM Cn1ccnc1CN[C@]1(CCC(C)(C)C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O ZINC000042803686 562088338 /nfs/dbraw/zinc/08/83/38/562088338.db2.gz FBUCHQLUZAIFRQ-GDLZYMKVSA-N -1 3 626.761 3.668 1 30 KHEFHM Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)N[O-])CCN(Cc4ccncc4)CC3)cc2)c2ccccc2n1 ZINC000042891321 581091704 /nfs/dbraw/zinc/09/17/04/581091704.db2.gz WRDNQNGMPREKKZ-UHFFFAOYSA-N -1 3 546.649 3.831 1 30 KHEFHM COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\[O-])cc(N3CCCCS3(=O)=O)c2)c1 ZINC000043024248 562645042 /nfs/dbraw/zinc/64/50/42/562645042.db2.gz MLQVWTFEORRPFZ-RQKIFUPDSA-N -1 3 630.714 3.593 1 30 KHEFHM CCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(I)c2)C1=O ZINC000043523539 562648809 /nfs/dbraw/zinc/64/88/09/562648809.db2.gz KKDCCTDVVPMDIJ-HBMCJLEFSA-N -1 3 557.473 3.873 1 30 KHEFHM C=CCn1c(=O)oc2cc3c([O-])c(c21)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N3 ZINC000044031739 562651616 /nfs/dbraw/zinc/65/16/16/562651616.db2.gz OCIPHIZBUIHMJY-YFHUEKTRSA-N -1 3 613.708 3.947 1 30 KHEFHM CCCCCCCCCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000044086542 562652201 /nfs/dbraw/zinc/65/22/01/562652201.db2.gz QYBFUSDXWPHDEF-RNXOBYDBSA-N -1 3 557.736 3.668 1 30 KHEFHM CCCCCCCCCCCC[C@@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000044086545 562652184 /nfs/dbraw/zinc/65/21/84/562652184.db2.gz QYBFUSDXWPHDEF-AFESJLNVSA-N -1 3 557.736 3.668 1 30 KHEFHM CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCC(=O)Nc3ccc(-c4cc(C(=O)N[O-])no4)cc3)no2)cc1 ZINC000044404068 562656401 /nfs/dbraw/zinc/65/64/01/562656401.db2.gz ZXTLHZYBSDYVKP-UHFFFAOYSA-N -1 3 562.539 3.831 1 30 KHEFHM O=C(N[O-])C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4C(F)(F)F)CC3)cc2)CCOCC1 ZINC000049047839 562663720 /nfs/dbraw/zinc/66/37/20/562663720.db2.gz DDSDNLBIGCANQU-UHFFFAOYSA-N -1 3 512.550 3.918 1 30 KHEFHM Cn1cc(/C=C2\Oc3cccc([O-])c3C2=O)c2c1nccc2N1CCC(C(=O)N2C[C@H]3CC[C@@H](C2)O3)CC1 ZINC000049087567 562664305 /nfs/dbraw/zinc/66/43/05/562664305.db2.gz DQBWVSRNMDACJQ-VRXGLIANSA-N -1 3 514.582 3.501 1 30 KHEFHM CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[N-]OC(C)(C)C ZINC000049722726 562672469 /nfs/dbraw/zinc/67/24/69/562672469.db2.gz JYYRJUDPBQLBNI-CHQNGUEUSA-N -1 3 694.878 3.698 1 30 KHEFHM CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-]OC(C)(C)C ZINC000049722726 562672468 /nfs/dbraw/zinc/67/24/68/562672468.db2.gz JYYRJUDPBQLBNI-CHQNGUEUSA-N -1 3 694.878 3.698 1 30 KHEFHM N#Cc1cccc(S(=O)(=O)N2CCC([N-]S(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)c1 ZINC000049757300 562675849 /nfs/dbraw/zinc/67/58/49/562675849.db2.gz XFXVQPUPMFDVMJ-UHFFFAOYSA-N -1 3 613.661 3.541 1 30 KHEFHM CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1 ZINC000049774864 562678807 /nfs/dbraw/zinc/67/88/07/562678807.db2.gz UMKCGFOLKOLDQW-CPCREDONSA-N -1 3 703.845 3.646 1 30 KHEFHM CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[O-] ZINC000049777664 562680394 /nfs/dbraw/zinc/68/03/94/562680394.db2.gz PAJIKQDSEDLEMX-CHQNGUEUSA-N -1 3 648.805 3.634 1 30 KHEFHM Cc1ccc(C(=O)NC[C@@H](C)/N=C/c2cc(I)cc(I)c2[O-])c(O)c1 ZINC000049780680 562682088 /nfs/dbraw/zinc/68/20/88/562682088.db2.gz WOXQRZVBSDKROY-CPOBKIPGSA-N -1 3 564.161 3.853 1 30 KHEFHM Cc1ccc(C(=O)NC[C@H](C)/N=C/c2cc(I)cc(I)c2[O-])c(O)c1 ZINC000049780681 562682097 /nfs/dbraw/zinc/68/20/97/562682097.db2.gz WOXQRZVBSDKROY-PQDFQZGZSA-N -1 3 564.161 3.853 1 30 KHEFHM CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NCCNC[C@@H]1O[C@H](CC(=O)NCCc2c[nH]c3ccccc23)[C@@H]2OC(C)(C)O[C@H]12 ZINC000049793335 562684739 /nfs/dbraw/zinc/68/47/39/562684739.db2.gz OZINUUIQUJOHHX-CFBHAYGYSA-N -1 3 658.797 3.704 1 30 KHEFHM CCn1cc(/C=C2\Oc3cccc([O-])c3C2=O)c2c1nccc2-c1ccc(C(=O)N2CCN(CCO)CC2)cc1 ZINC000049793625 562684997 /nfs/dbraw/zinc/68/49/97/562684997.db2.gz AQEBVUFYALHXCW-ITYLOYPMSA-N -1 3 538.604 3.795 1 30 KHEFHM CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(-c3nn[n-]n3)cn1)C[C@H]2c1ccc(C#N)cc1 ZINC000049802262 562685602 /nfs/dbraw/zinc/68/56/02/562685602.db2.gz PMZWNDSIHRPMEQ-HFZDXXHNSA-N -1 3 560.405 3.881 1 30 KHEFHM CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(-c3nnn[n-]3)cn1)C[C@H]2c1ccc(C#N)cc1 ZINC000049802262 562685601 /nfs/dbraw/zinc/68/56/01/562685601.db2.gz PMZWNDSIHRPMEQ-HFZDXXHNSA-N -1 3 560.405 3.881 1 30 KHEFHM CCN(CC)C(=O)N1CCC(C(=O)N[O-])(S(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1 ZINC000049889008 562691713 /nfs/dbraw/zinc/69/17/13/562691713.db2.gz GKURRRNPHZGWQU-UHFFFAOYSA-N -1 3 554.669 3.698 1 30 KHEFHM N#Cc1cccc(S(=O)(=O)N2C[C@H](NC3CCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1 ZINC000049898142 562692259 /nfs/dbraw/zinc/69/22/59/562692259.db2.gz USYYNLPEWBGIMJ-ICTDUYRTSA-N -1 3 685.590 3.598 1 30 in-vivo KHEFHM Cc1cc(CN[C@@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4[N-]3)C2=O)n(C)n1 ZINC000049898862 562692990 /nfs/dbraw/zinc/69/29/90/562692990.db2.gz FUXJWBITHXMZSO-PMERELPUSA-N -1 3 640.788 3.976 1 30 KHEFHM C[C@]1(CC=C2CCC2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O ZINC000049947044 562695691 /nfs/dbraw/zinc/69/56/91/562695691.db2.gz IKLIXVLBMVTIDP-VWLOTQADSA-N -1 3 527.624 3.881 1 30 KHEFHM CCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H](C(=O)N[O-])C(C)C)cc2)cc1 ZINC000053683177 562697699 /nfs/dbraw/zinc/69/76/99/562697699.db2.gz YJNCFXPJICILOK-HHHXNRCGSA-N -1 3 574.744 3.525 1 30 in-vivo KHEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CCN(C(C)C)C[C@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000058542959 562699035 /nfs/dbraw/zinc/69/90/35/562699035.db2.gz IFZNBBFLMYGGPO-CJFMBICVSA-N -1 3 511.644 3.748 1 30 KHEFHM Cc1cc(CN[C@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4[N-]3)C2=O)n(C)n1 ZINC000058557670 562699312 /nfs/dbraw/zinc/69/93/12/562699312.db2.gz FUXJWBITHXMZSO-SSEXGKCCSA-N -1 3 640.788 3.976 1 30 KHEFHM CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1OC(C)(C)O[C@H]1C(=O)N[O-] ZINC000058575112 562699576 /nfs/dbraw/zinc/69/95/76/562699576.db2.gz SEKNAURHRNKYMF-HUUCEWRRSA-N -1 3 559.640 3.782 1 30 KHEFHM Cc1cccc(O[P@@](=O)(N[C@@H](C(=O)OC(C)(C)C)C(C)C)OC[C@H]2OC(C)(C)O[C@H]2C(=O)N[O-])c1C ZINC000058609405 562701002 /nfs/dbraw/zinc/70/10/02/562701002.db2.gz NXKCBXHTEJLFIM-WUEYEENSSA-N -1 3 530.555 3.788 1 30 KHEFHM Cc1cccc(O[P@](=O)(N[C@@H](C(=O)OC(C)(C)C)C(C)C)OC[C@H]2OC(C)(C)O[C@H]2C(=O)N[O-])c1C ZINC000064394180 562704936 /nfs/dbraw/zinc/70/49/36/562704936.db2.gz NXKCBXHTEJLFIM-SLCNDVQDSA-N -1 3 530.555 3.788 1 30 KHEFHM COc1cc(/C=C/C(=O)N[C@@H](CCCCCC(=O)N[O-])C(=O)Nc2cccc3cccnc32)cc(OC)c1O ZINC000064560264 562708494 /nfs/dbraw/zinc/70/84/94/562708494.db2.gz OECMPHYURPZSFF-ARKBFRDHSA-N -1 3 536.585 3.550 1 30 KHEFHM COc1ccc(/C=C/C(=O)N[C@@H](CCCCCC(=O)N[O-])C(=O)Nc2cccc3cccnc32)cc1OC ZINC000064560284 562708499 /nfs/dbraw/zinc/70/84/99/562708499.db2.gz IGINYYGJUVBYNL-FDGLKFFFSA-N -1 3 520.586 3.845 1 30 KHEFHM COc1cc(/C=C/C(=O)N[C@@H](CCCCCC(=O)N[O-])C(=O)Nc2cccc3cccnc32)cc(OC)c1OC ZINC000064560535 562708551 /nfs/dbraw/zinc/70/85/51/562708551.db2.gz UZUDWJNHODKZHC-FRFYRWIFSA-N -1 3 550.612 3.853 1 30 KHEFHM C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@]([O-])(c2nc[nH]n2)C(F)(F)F)s1 ZINC000068247687 562716208 /nfs/dbraw/zinc/71/62/08/562716208.db2.gz KVSGEZFBKHGMCN-ADLMAVQZSA-N -1 3 573.516 3.722 1 30 KHEFHM O=C(N[O-])C1(S(=O)(=O)c2ccc(OCCCn3cncc3-c3ccc(OC(F)(F)F)cc3)cc2)CCOCC1 ZINC000071334532 562719600 /nfs/dbraw/zinc/71/96/00/562719600.db2.gz FVPQYGSYGOKFLW-UHFFFAOYSA-N -1 3 569.558 3.746 1 30 KHEFHM CCN1CCC(C(=O)N[O-])(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CC1 ZINC000071341903 562720066 /nfs/dbraw/zinc/72/00/66/562720066.db2.gz NVQGQIYFJRAZLX-UHFFFAOYSA-N -1 3 598.600 3.780 1 30 KHEFHM O=C(N[O-])C1(S(=O)(=O)c2ccc(OCCCn3cnc(-c4ccc(OC(F)(F)F)cc4)c3)cc2)CCOCC1 ZINC000071418532 562720227 /nfs/dbraw/zinc/72/02/27/562720227.db2.gz JRPLACGAMSWTCU-UHFFFAOYSA-N -1 3 569.558 3.746 1 30 KHEFHM CCOCCN1CCC(C(=O)N[O-])(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1 ZINC000072108863 562721502 /nfs/dbraw/zinc/72/15/02/562721502.db2.gz OTKHAYOLIGHFRB-UHFFFAOYSA-N -1 3 532.537 3.528 1 30 KHEFHM CC(C)N1CCC(C(=O)N[O-])(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1 ZINC000072109673 562721608 /nfs/dbraw/zinc/72/16/08/562721608.db2.gz HYIVZTPHVNIXFU-UHFFFAOYSA-N -1 3 502.511 3.900 1 30 KHEFHM COCCN1CCC(C(=O)N[O-])(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CC1 ZINC000072109689 562721593 /nfs/dbraw/zinc/72/15/93/562721593.db2.gz ORSWNUGKUNQTLF-UHFFFAOYSA-N -1 3 534.578 3.851 1 30 KHEFHM CC[C@H](C)[C@@H](CN1Cc2cc(OCC(=O)N[O-])ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1)NC(=O)CC(C)(C)C ZINC000072119800 562723862 /nfs/dbraw/zinc/72/38/62/562723862.db2.gz QGRJCELBIMUQGG-BAURHKQJSA-N -1 3 568.715 3.912 1 30 KHEFHM CC[C@H](C)[C@@H](CN1Cc2cc(OCC(=O)N[O-])ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1)NC(=O)OC(C)(C)C ZINC000072119846 562723897 /nfs/dbraw/zinc/72/38/97/562723897.db2.gz CBAVAZZYVBNYMS-YZYNAAERSA-N -1 3 570.687 3.884 1 30 KHEFHM CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)N[O-])SCCS2 ZINC000072127520 562725681 /nfs/dbraw/zinc/72/56/81/562725681.db2.gz GXOSDYYSMVCHPE-SFTDATJTSA-N -1 3 661.888 3.534 1 30 KHEFHM CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)N[O-])SCCS2 ZINC000072128479 562726054 /nfs/dbraw/zinc/72/60/54/562726054.db2.gz RGHXCHLVSIEODJ-GOTSBHOMSA-N -1 3 619.810 3.563 1 30 KHEFHM CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N1Cc2cc(OCC(=O)N[O-])ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1 ZINC000072142746 562729635 /nfs/dbraw/zinc/72/96/35/562729635.db2.gz GLVMVEGVQAKUGE-LUQUXWHUSA-N -1 3 683.803 3.552 1 30 KHEFHM COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)N[O-])cc3CN2C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 ZINC000072171883 562730517 /nfs/dbraw/zinc/73/05/17/562730517.db2.gz SDFFMAABOYYLRX-NSOVKSMOSA-N -1 3 618.687 3.607 1 30 KHEFHM CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N1Cc2cc(OCC(=O)N[O-])ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1 ZINC000072172177 562730677 /nfs/dbraw/zinc/73/06/77/562730677.db2.gz WSQJERGTYUHNMQ-ACXWPOHUSA-N -1 3 695.814 3.649 1 30 KHEFHM CN(C)C(=O)c1cccc([C@@](O)(c2ccccc2)c2ccc(C(=O)NCCCCCCC(=O)N[O-])cc2)c1 ZINC000072315906 562733093 /nfs/dbraw/zinc/73/30/93/562733093.db2.gz PCSONGOQRPCZOC-SSEXGKCCSA-N -1 3 517.626 3.858 1 30 KHEFHM CN(C)C(=O)c1cccc([C@](O)(c2ccccc2)c2ccc(C(=O)NCCCCCCC(=O)N[O-])cc2)c1 ZINC000072315907 562733058 /nfs/dbraw/zinc/73/30/58/562733058.db2.gz PCSONGOQRPCZOC-PMERELPUSA-N -1 3 517.626 3.858 1 30 KHEFHM C[C@H](O)CNc1cc(CO)cc([C@H]2C#C[C@H]3CC(=O)Oc4cc([O-])c(cc43)C[C@H]([C@]3(O)CCC[C@@H]4CC(=O)CC[C@@H]43)OC(=O)/C(=C\CO)C2)c1 ZINC000085571633 565146027 /nfs/dbraw/zinc/14/60/27/565146027.db2.gz MAZMLZKSAUSAEV-XCWOMOMASA-N -1 3 687.786 3.534 1 30 biogenic,in-vitro KHEFHM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(C[C@H](O)CC[C@@H]31)O[C@@H]2CCc1cc(N)nc(-c2ccnc(N)c2)c1 ZINC000085593958 565150457 /nfs/dbraw/zinc/15/04/57/565150457.db2.gz XAAVIUXJYMQOAH-OBZZKLPXSA-N -1 3 628.682 3.910 1 30 biogenic,in-vitro KHEFHM Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(C[C@H](O)CC[C@@H]31)O[C@@H]2CCc1cc(N)nc(-c2ccnc(N)c2)c1 ZINC000085593958 565150453 /nfs/dbraw/zinc/15/04/53/565150453.db2.gz XAAVIUXJYMQOAH-OBZZKLPXSA-N -1 3 628.682 3.910 1 30 biogenic,in-vitro KHEFHM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCO)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1)C3 ZINC000085594008 565150866 /nfs/dbraw/zinc/15/08/66/565150866.db2.gz DROUQXMKWLXRTD-ZJDJHBDQSA-N -1 3 616.671 3.597 1 30 biogenic,in-vitro KHEFHM Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCO)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1)C3 ZINC000085594008 565150860 /nfs/dbraw/zinc/15/08/60/565150860.db2.gz DROUQXMKWLXRTD-ZJDJHBDQSA-N -1 3 616.671 3.597 1 30 biogenic,in-vitro KHEFHM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCO)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1)C3 ZINC000085594010 565150841 /nfs/dbraw/zinc/15/08/41/565150841.db2.gz DROUQXMKWLXRTD-AHYUKCMYSA-N -1 3 616.671 3.597 1 30 biogenic,in-vitro KHEFHM Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCO)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1)C3 ZINC000085594010 565150838 /nfs/dbraw/zinc/15/08/38/565150838.db2.gz DROUQXMKWLXRTD-AHYUKCMYSA-N -1 3 616.671 3.597 1 30 biogenic,in-vitro KHEFHM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1)C3 ZINC000085594020 560064879 /nfs/dbraw/zinc/06/48/79/560064879.db2.gz LVBJAPMAFTYJNZ-GQIGMWPISA-N -1 3 572.618 3.844 1 30 biogenic,in-vitro KHEFHM Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1)C3 ZINC000085594020 560064878 /nfs/dbraw/zinc/06/48/78/560064878.db2.gz LVBJAPMAFTYJNZ-GQIGMWPISA-N -1 3 572.618 3.844 1 30 biogenic,in-vitro KHEFHM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1)C3 ZINC000085594022 560064892 /nfs/dbraw/zinc/06/48/92/560064892.db2.gz LVBJAPMAFTYJNZ-OVMXQCPESA-N -1 3 572.618 3.844 1 30 biogenic,in-vitro KHEFHM Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1)C3 ZINC000085594022 560064891 /nfs/dbraw/zinc/06/48/91/560064891.db2.gz LVBJAPMAFTYJNZ-OVMXQCPESA-N -1 3 572.618 3.844 1 30 biogenic,in-vitro KHEFHM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCCO)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1)C3 ZINC000085594032 565150922 /nfs/dbraw/zinc/15/09/22/565150922.db2.gz IYBVBOQESDQOFK-NCXXJVAISA-N -1 3 630.698 3.987 1 30 biogenic,in-vitro KHEFHM Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCCO)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1)C3 ZINC000085594032 565150912 /nfs/dbraw/zinc/15/09/12/565150912.db2.gz IYBVBOQESDQOFK-NCXXJVAISA-N -1 3 630.698 3.987 1 30 biogenic,in-vitro KHEFHM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCCO)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1)C3 ZINC000085594034 565150633 /nfs/dbraw/zinc/15/06/33/565150633.db2.gz IYBVBOQESDQOFK-TVMHKENRSA-N -1 3 630.698 3.987 1 30 biogenic,in-vitro KHEFHM Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCCO)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1)C3 ZINC000085594034 565150627 /nfs/dbraw/zinc/15/06/27/565150627.db2.gz IYBVBOQESDQOFK-TVMHKENRSA-N -1 3 630.698 3.987 1 30 biogenic,in-vitro KHEFHM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2Cc1cccc(C(N)N)c1 ZINC000085594055 560064830 /nfs/dbraw/zinc/06/48/30/560064830.db2.gz RDDNHEKZAJMVDR-GSTZTXNGSA-N -1 3 534.609 3.844 1 30 biogenic,in-vitro KHEFHM Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2Cc1cccc(C(N)N)c1 ZINC000085594055 560064829 /nfs/dbraw/zinc/06/48/29/560064829.db2.gz RDDNHEKZAJMVDR-GSTZTXNGSA-N -1 3 534.609 3.844 1 30 biogenic,in-vitro KHEFHM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCC[C@H]31)O[C@@H]2CCc1ccnc(N)c1 ZINC000085594057 560064854 /nfs/dbraw/zinc/06/48/54/560064854.db2.gz IVGIVAGZDDUVAX-JXUVZLQTSA-N -1 3 506.555 3.905 1 30 biogenic,in-vitro KHEFHM Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCC[C@H]31)O[C@@H]2CCc1ccnc(N)c1 ZINC000085594057 560064853 /nfs/dbraw/zinc/06/48/53/560064853.db2.gz IVGIVAGZDDUVAX-JXUVZLQTSA-N -1 3 506.555 3.905 1 30 biogenic,in-vitro KHEFHM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCC[C@H]31)O[C@@H]2CCc1ccnc(N)c1 ZINC000085594060 560064815 /nfs/dbraw/zinc/06/48/15/560064815.db2.gz IVGIVAGZDDUVAX-RRPSQEERSA-N -1 3 506.555 3.905 1 30 biogenic,in-vitro KHEFHM Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCC[C@H]31)O[C@@H]2CCc1ccnc(N)c1 ZINC000085594060 560064814 /nfs/dbraw/zinc/06/48/14/560064814.db2.gz IVGIVAGZDDUVAX-RRPSQEERSA-N -1 3 506.555 3.905 1 30 biogenic,in-vitro KHEFHM O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](/C=N/N1CC(=O)[N-]C1=O)Cc1ccccc1)OCc1ccncc1 ZINC000095541664 562756251 /nfs/dbraw/zinc/75/62/51/562756251.db2.gz RZQUDDRIKUNSIK-YDTJYEDBSA-N -1 3 753.820 3.874 1 30 KHEFHM CC(C)(C)S(=O)(=O)[N-][C@](C)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000095559319 562762701 /nfs/dbraw/zinc/76/27/01/562762701.db2.gz VEZUCHWLKOSZNS-OAQYLSRUSA-N -1 3 549.568 3.605 1 30 KHEFHM COc1cc([C@H]2CC(=NOC(=O)c3cc(O)c([O-])c(O)c3)C[C@@H](c3ccc(O)c(OC)c3)N2C)ccc1O ZINC000095560284 562763043 /nfs/dbraw/zinc/76/30/43/562763043.db2.gz PSLQNFQHZZUJRU-KDURUIRLSA-N -1 3 524.526 3.953 1 30 KHEFHM COc1cc([C@H]2CC(=NOC(=O)c3cc(O)c([O-])c(O)c3)C[C@H](c3ccc(O)c(OC)c3)N2C)ccc1O ZINC000095560285 562763031 /nfs/dbraw/zinc/76/30/31/562763031.db2.gz PSLQNFQHZZUJRU-RTBURBONSA-N -1 3 524.526 3.953 1 30 KHEFHM COc1cc([C@@H]2CC(=NOC(=O)c3cc(O)c([O-])c(O)c3)C[C@@H](c3ccc(O)c(OC)c3)N2C)ccc1O ZINC000095560286 562763049 /nfs/dbraw/zinc/76/30/49/562763049.db2.gz PSLQNFQHZZUJRU-OALUTQOASA-N -1 3 524.526 3.953 1 30 KHEFHM CC(C)(C)S(=O)(=O)[N-][C@@](C)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000095562531 562763713 /nfs/dbraw/zinc/76/37/13/562763713.db2.gz VEZUCHWLKOSZNS-NRFANRHFSA-N -1 3 549.568 3.605 1 30 KHEFHM N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)n1 ZINC000095580805 562771978 /nfs/dbraw/zinc/77/19/78/562771978.db2.gz LEJJZYLCXOAJIY-UHFFFAOYSA-N -1 3 555.045 3.523 1 30 KHEFHM N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCNCC2)ncn1 ZINC000095583945 562773040 /nfs/dbraw/zinc/77/30/40/562773040.db2.gz TXSDAZJMTAIJMY-UHFFFAOYSA-N -1 3 555.045 3.523 1 30 KHEFHM CC(C)=CC[C@@]12OC[C@@H]3[C@@H](COC(=O)Cc4ccccc4)[C@@H](C=C4C(=O)c5c([O-])cccc5O[C@]431)C2=O ZINC000095587522 562774384 /nfs/dbraw/zinc/77/43/84/562774384.db2.gz VZIUOBFNNRUPAK-ADASHXQTSA-N -1 3 500.547 3.989 1 30 KHEFHM CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN4CCOCC4)[C@@H](C=C4C(=O)c5c([O-])cc6c(c5O[C@]431)C=CC(C)(C)O6)C2=O ZINC000095588258 562774578 /nfs/dbraw/zinc/77/45/78/562774578.db2.gz CNZPDAQEGUHBIG-OWLAPSOSSA-N -1 3 533.621 3.719 1 30 KHEFHM CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN4CCOCC4)[C@@H](C=C4C(=O)c5c([O-])c6c(cc5O[C@]431)OC(C)(C)C=C6)C2=O ZINC000095588574 562774718 /nfs/dbraw/zinc/77/47/18/562774718.db2.gz FUABALLVXORWCP-OWLAPSOSSA-N -1 3 533.621 3.719 1 30 KHEFHM CC(=O)OC[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)c(CC=C(C)C)c([O-])cc4O[C@]123 ZINC000095592783 562776035 /nfs/dbraw/zinc/77/60/35/562776035.db2.gz FJYQZSOKEMDMHD-DROJVFFZSA-N -1 3 508.567 3.980 1 30 KHEFHM CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)[O-])cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095602687 562780144 /nfs/dbraw/zinc/78/01/44/562780144.db2.gz RBCXQKUITVRWCX-OREGWCPLSA-N -1 3 542.698 3.683 1 30 KHEFHM CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1OCCOCCCc1ccc([O-])c(C(N)=O)c1 ZINC000095607634 562782911 /nfs/dbraw/zinc/78/29/11/562782911.db2.gz KUOQAMSPZBSJES-UHFFFAOYSA-N -1 3 534.491 3.510 1 30 KHEFHM CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1OCCOCCOCCCc1ccc([O-])c(C(N)=O)c1 ZINC000095607649 562783042 /nfs/dbraw/zinc/78/30/42/562783042.db2.gz ZHDIDVWUVUIREV-UHFFFAOYSA-N -1 3 578.544 3.526 1 30 KHEFHM CCCN1C(=O)[C@@H]2NC(c3ccc(OCC(=O)NCCNC(=S)Nc4ccc([C@@H]5c6ccc(O)cc6OC6=CC(=O)C=CC65)c(C(=O)[O-])c4)cc3)=N[C@@H]2N(CCC)C1=O ZINC000096282261 562794672 /nfs/dbraw/zinc/79/46/72/562794672.db2.gz FTVIMBKQMLFHHU-MKQPSCOLSA-N -1 3 821.913 3.864 1 30 KHEFHM CCCN1C(=O)[C@@H]2NC(c3ccc(OCC(=O)NCCNC(=S)Nc4ccc([C@@H]5c6ccc(O)cc6OC6=CC(=O)C=CC65)c(C(=O)[O-])c4)cc3)=N[C@H]2N(CCC)C1=O ZINC000096282262 562794670 /nfs/dbraw/zinc/79/46/70/562794670.db2.gz FTVIMBKQMLFHHU-MOHMJQLCSA-N -1 3 821.913 3.864 1 30 KHEFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCC(=O)N[O-])[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096286395 562796106 /nfs/dbraw/zinc/79/61/06/562796106.db2.gz VGRRIOODVFQTNF-MBGUIITASA-N -1 3 592.601 3.890 1 30 KHEFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCC(=O)N[O-])c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096286396 562796108 /nfs/dbraw/zinc/79/61/08/562796108.db2.gz NVALQOKYFLEKOH-MHTDFPPDSA-N -1 3 592.601 3.890 1 30 KHEFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCC(=O)N[O-])cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096286397 562796148 /nfs/dbraw/zinc/79/61/48/562796148.db2.gz CTNSZXMMRDLSRR-MHTDFPPDSA-N -1 3 592.601 3.890 1 30 KHEFHM O=C(CCCCc1cn(Cc2c(Br)cc(Br)cc2Br)nn1)N[O-] ZINC000096907688 562799143 /nfs/dbraw/zinc/79/91/43/562799143.db2.gz IMXBQLWMMUXIPN-UHFFFAOYSA-N -1 3 511.012 3.832 1 30 KHEFHM CCc1c2c(nc3ccc(OCc4cn(CCCCCCCC(=O)N[O-])nn4)cc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000096927733 562802678 /nfs/dbraw/zinc/80/26/78/562802678.db2.gz FGSUPLOLVHHRHH-XIFFEERXSA-N -1 3 630.702 3.659 1 30 KHEFHM COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCCCCC(=O)N[O-])CC2 ZINC000096928287 562802839 /nfs/dbraw/zinc/80/28/39/562802839.db2.gz OIBCAWLRNKTYRE-FQEVSTJZSA-N -1 3 528.602 3.698 1 30 KHEFHM O=C(CCCCCN1C(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2S1(=O)=O)N[O-] ZINC000103266742 562822355 /nfs/dbraw/zinc/82/23/55/562822355.db2.gz NQPBBFIBRRFYQQ-UHFFFAOYSA-N -1 3 507.568 3.816 1 30 KHEFHM Cc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2c1ccc(S(N)(=O)=O)cc1 ZINC000103280605 562823484 /nfs/dbraw/zinc/82/34/84/562823484.db2.gz XHLXQEOXUBAMSG-NRFANRHFSA-N -1 3 508.575 3.792 1 30 KHEFHM Cc1nc2c(c(=O)[n-]1)[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2c1ccc(S(N)(=O)=O)cc1 ZINC000103280607 562823472 /nfs/dbraw/zinc/82/34/72/562823472.db2.gz XHLXQEOXUBAMSG-OAQYLSRUSA-N -1 3 508.575 3.792 1 30 KHEFHM CO/N=C(/C(=O)OC)c1ccccc1Cn1c(C)nn(-c2cc([N-]S(=O)(=O)c3ccccc3)c(Cl)cc2F)c1=O ZINC000103290872 562824181 /nfs/dbraw/zinc/82/41/81/562824181.db2.gz ZWXQZTUYTHULBO-BGABXYSRSA-N -1 3 588.017 3.508 1 30 KHEFHM C[C@H]([N-]S(=O)(=O)c1ccc(-c2c(C#N)c3cnc(OC(F)F)nc3n2C2CCC2)nc1)C(F)(F)F ZINC000114155637 562827785 /nfs/dbraw/zinc/82/77/85/562827785.db2.gz SIXIDRFTDAZTAA-JTQLQIEISA-N -1 3 516.452 3.920 1 30 KHEFHM Cc1cc(COc2ccc(C(=O)NC[C@@H](C(=O)N[O-])N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2n1 ZINC000116376217 562829397 /nfs/dbraw/zinc/82/93/97/562829397.db2.gz ITKDYCRBDBIBLL-PMERELPUSA-N -1 3 553.663 3.544 1 30 KHEFHM CN(C)C(=O)c1ccc([C@@](O)(c2ccccc2)c2ccc(C(=O)NCCCCCCC(=O)N[O-])cc2)cc1 ZINC000118361267 562830247 /nfs/dbraw/zinc/83/02/47/562830247.db2.gz NNSZWLSWUJJUNW-SSEXGKCCSA-N -1 3 517.626 3.858 1 30 KHEFHM CN(C)C(=O)c1ccc([C@](O)(c2ccccc2)c2ccc(C(=O)NCCCCCCC(=O)N[O-])cc2)cc1 ZINC000118361269 562830274 /nfs/dbraw/zinc/83/02/74/562830274.db2.gz NNSZWLSWUJJUNW-PMERELPUSA-N -1 3 517.626 3.858 1 30 KHEFHM O=C(CCCCCCNC(=O)c1cnc(N(CCO)CC(c2ccc(F)cc2)c2ccc(F)cc2)nc1)N[O-] ZINC000118363408 562830265 /nfs/dbraw/zinc/83/02/65/562830265.db2.gz AYEFBPVJCGEMHL-UHFFFAOYSA-N -1 3 541.599 3.571 1 30 KHEFHM [N-]=[N+]=Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000150594218 562846491 /nfs/dbraw/zinc/84/64/91/562846491.db2.gz LPNSQUKVJBNHJO-OYFGVDPJSA-N -1 3 659.667 3.715 1 30 KHEFHM [N-]=[N+]=Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000150594218 562846490 /nfs/dbraw/zinc/84/64/90/562846490.db2.gz LPNSQUKVJBNHJO-OYFGVDPJSA-N -1 3 659.667 3.715 1 30 KHEFHM COc1c2[nH]c(C(=O)N3CC[C@@H]4c5cc(C(=O)N6C[C@H]7C[C@]78c7c(C)c[nH]c7C(=O)C=C68)[nH]c5C(OC)C(=O)[C@H]43)cc2c2c(c1[O-])N(C(N)=O)CC2 ZINC000150596969 562846741 /nfs/dbraw/zinc/84/67/41/562846741.db2.gz VSDWRBDXCWXQLV-BSVCCROZSA-N -1 3 705.728 3.667 1 30 KHEFHM COc1c2[nH]c(C(=O)N3CC[C@@H]4c5cc(C(=O)N6C[C@H]7C[C@]78c7c(C)c[nH]c7C(=O)C=C68)[nH]c5C(OC)C(=O)[C@@H]43)cc2c2c(c1[O-])N(C(N)=O)CC2 ZINC000150596970 562846765 /nfs/dbraw/zinc/84/67/65/562846765.db2.gz VSDWRBDXCWXQLV-NMKCXARSSA-N -1 3 705.728 3.667 1 30 KHEFHM COc1c2[nH]c(C(=O)N3CC[C@H]4c5cc(C(=O)N6C[C@H]7C[C@]78c7c(C)c[nH]c7C(=O)C=C68)[nH]c5C(OC)C(=O)[C@H]43)cc2c2c(c1[O-])N(C(N)=O)CC2 ZINC000150596971 562846746 /nfs/dbraw/zinc/84/67/46/562846746.db2.gz VSDWRBDXCWXQLV-JOHLXXIFSA-N -1 3 705.728 3.667 1 30 KHEFHM COc1c2[nH]c(C(=O)N3CC[C@H]4c5cc(C(=O)N6C[C@H]7C[C@]78c7c(C)c[nH]c7C(=O)C=C68)[nH]c5C(OC)C(=O)[C@@H]43)cc2c2c(c1[O-])N(C(N)=O)CC2 ZINC000150596972 562846744 /nfs/dbraw/zinc/84/67/44/562846744.db2.gz VSDWRBDXCWXQLV-UWIJVFHXSA-N -1 3 705.728 3.667 1 30 KHEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)cc3)NC(=O)[N-]C1=O)C2 ZINC000163979793 562849529 /nfs/dbraw/zinc/84/95/29/562849529.db2.gz JXDSXUFGGQKQNQ-PGUFJCEWSA-N -1 3 632.677 3.695 1 30 KHEFHM COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)c(F)c3)NC(=O)[N-]C1=O)C2 ZINC000163996548 562849537 /nfs/dbraw/zinc/84/95/37/562849537.db2.gz RYRXXMRCLBFLHQ-PGUFJCEWSA-N -1 3 668.657 3.973 1 30 KHEFHM C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H]1O[C@@H](c3ccc(Oc4ccc(=O)[n-]n4)cc3)O[C@]12C(=O)CO ZINC000169298199 562852656 /nfs/dbraw/zinc/85/26/56/562852656.db2.gz YGILDUFCBIZESM-BSQKPXERSA-N -1 3 610.610 3.932 1 30 KHEFHM CCCN1C(=O)[C@@H]2NC(c3ccc(OCC(=O)NCCNC(=S)Nc4ccc([C@@H]5c6ccc(O)cc6OC6=CC(=O)C=CC65)c(C(=O)[O-])c4)cc3)=N[C@@H]2N(CCC)C1=O ZINC000169298265 562852654 /nfs/dbraw/zinc/85/26/54/562852654.db2.gz FTVIMBKQMLFHHU-ADJKWVAHSA-N -1 3 821.913 3.864 1 30 KHEFHM CC(=Nc1ccc(C)cc1)C1=C([O-])[C@H]([NH3+])[C@@H]2Cc3c(C)c4ccc(C)c(O)c4c([O-])c3C(=O)[C@]2(O)C1=O ZINC000169321393 562856623 /nfs/dbraw/zinc/85/66/23/562856623.db2.gz GGYCFKKECCWAAS-YIIVOTAYSA-N -1 3 500.551 3.777 1 30 KHEFHM CC(=Nc1ccc(F)cc1)C1=C([O-])[C@H]([NH3+])[C@@H]2Cc3c(C)c4ccc(C)c(O)c4c([O-])c3C(=O)[C@]2(O)C1=O ZINC000169321399 562856640 /nfs/dbraw/zinc/85/66/40/562856640.db2.gz PRCSYBKOLWEBKJ-XWGPMHRZSA-N -1 3 504.514 3.608 1 30 KHEFHM CC(C)C[C@H](C(=O)N[O-])N1CC[C@@](N)(c2ccc(OCc3cc(C4CC4)nc4ccccc34)cc2)C1=O ZINC000169329932 562858611 /nfs/dbraw/zinc/85/86/11/562858611.db2.gz VPXJHBKMUDKJGJ-GGXMVOPNSA-N -1 3 502.615 3.998 1 30 KHEFHM O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=N/[O-])CS[C@H]12 ZINC000169336489 562859860 /nfs/dbraw/zinc/85/98/60/562859860.db2.gz XPSTWVSDTOJOFL-FBUWGWRCSA-N -1 3 533.631 3.737 1 30 KHEFHM C=CCN1CC[C@@H](C(=O)N[O-])[C@@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1 ZINC000169347455 562861955 /nfs/dbraw/zinc/86/19/55/562861955.db2.gz PGTJOSSSBWAALE-PXDATVDWSA-N -1 3 509.628 3.525 1 30 KHEFHM CC(C)(C)[C@H](NC(=O)[C@@H](CCCc1ccccc1)[C@H](O)C(=O)N[O-])C(=O)NC(c1ccccc1)c1ccccc1 ZINC000213413561 562877185 /nfs/dbraw/zinc/87/71/85/562877185.db2.gz NXKGLSOWQLOKML-RZDMPUFOSA-N -1 3 545.680 3.929 1 30 KHEFHM C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c([O-])cccc5O[C@]431)C2=O)COC(=O)CN1CCCCC1 ZINC000299850201 562890632 /nfs/dbraw/zinc/89/06/32/562890632.db2.gz BHGCGWPOFJHTMC-OUXVDXBTSA-N -1 3 521.610 3.764 1 30 KHEFHM CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2[O-])c2c1ncnc2N ZINC000299851104 562890697 /nfs/dbraw/zinc/89/06/97/562890697.db2.gz FHELRYVFGKYWGY-UHFFFAOYSA-N -1 3 578.599 3.552 1 30 KHEFHM C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c([O-])cccc5O[C@]431)C2=O)COC(=O)c1ccccn1 ZINC000299852550 562890949 /nfs/dbraw/zinc/89/09/49/562890949.db2.gz UOEXTIQXBTWSEI-YUROPJNYSA-N -1 3 501.535 3.987 1 30 KHEFHM C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c([O-])cccc5O[C@]431)C2=O)COC(=O)c1ccncc1 ZINC000299852692 562890993 /nfs/dbraw/zinc/89/09/93/562890993.db2.gz WKKUYCSKJQTZEO-GJYLEGEASA-N -1 3 501.535 3.987 1 30 KHEFHM CCN(CC)CC(=O)OC/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c([O-])cccc5O[C@]431)C2=O ZINC000299852741 562890971 /nfs/dbraw/zinc/89/09/71/562890971.db2.gz WWINSPQMNZXMOR-FWXSWFCJSA-N -1 3 509.599 3.620 1 30 KHEFHM C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c([O-])cccc5O[C@]431)C2=O)COC(=O)c1cccnc1 ZINC000299852944 562891030 /nfs/dbraw/zinc/89/10/30/562891030.db2.gz ZSOFJUIAJLLJBK-XGUHNTRNSA-N -1 3 501.535 3.987 1 30 KHEFHM CCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)[N-][C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000473090469 562897553 /nfs/dbraw/zinc/89/75/53/562897553.db2.gz VTDNQWFLUBQQIM-NGSHPTGOSA-N -1 3 508.766 3.843 1 30 KHEFHM O=C(CCCCCC(=O)NCc1cc(C(=O)NCc2ccccc2)c2cc(Br)ccc2n1)N[O-] ZINC000473096128 562897883 /nfs/dbraw/zinc/89/78/83/562897883.db2.gz YVQOYHIBVPIHCE-UHFFFAOYSA-N -1 3 527.419 3.999 1 30 KHEFHM Cn1cc2c([n-]1)nc(=NC(=Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1)n1nc(-c3ccco3)nc21 ZINC000473123577 562899578 /nfs/dbraw/zinc/89/95/78/562899578.db2.gz LYRLFABUAACRAW-UHFFFAOYSA-N -1 3 539.472 3.721 1 30 KHEFHM CN1c2ccc(NC(=O)CCCCCCC(=O)N[O-])cc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@H]12 ZINC000473124724 562899637 /nfs/dbraw/zinc/89/96/37/562899637.db2.gz OKMUNVLPDJTEGE-AREMUKBSSA-N -1 3 505.575 3.805 1 30 KHEFHM CN1c2ccc(NC(=O)CCCCCCC(=O)N[O-])cc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@@H]12 ZINC000473124726 562899640 /nfs/dbraw/zinc/89/96/40/562899640.db2.gz OKMUNVLPDJTEGE-SANMLTNESA-N -1 3 505.575 3.805 1 30 KHEFHM COc1cccc(N=C(N=c2nc3[n-]n(C)cc3c3nc(-c4ccco4)nn32)Nc2cccc(OC)c2)c1 ZINC000473126429 562899774 /nfs/dbraw/zinc/89/97/74/562899774.db2.gz TVTQPGIMAKWXPU-UHFFFAOYSA-N -1 3 509.530 3.922 1 30 KHEFHM COc1ccc(N=C(N=c2nc3[n-]n(C)cc3c3nc(-c4ccco4)nn32)Nc2ccc(OC)cc2)cc1 ZINC000473128016 562899874 /nfs/dbraw/zinc/89/98/74/562899874.db2.gz XXKKKLBKXQUNHG-UHFFFAOYSA-N -1 3 509.530 3.922 1 30 KHEFHM CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2[O-])c1C#CN1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1 ZINC000474603411 562905223 /nfs/dbraw/zinc/90/52/23/562905223.db2.gz BZCOFCDRVIYRGF-UHFFFAOYSA-N -1 3 571.556 3.807 1 30 KHEFHM CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2[O-])c1C#CCNC(=O)c1ccc(C(F)(F)F)nc1 ZINC000474604780 562905286 /nfs/dbraw/zinc/90/52/86/562905286.db2.gz DVQDRCWQNXXCPF-UHFFFAOYSA-N -1 3 516.476 3.821 1 30 KHEFHM C#CCN[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1OC(=O)OC(C)(C)C)Oc1ccc(Cl)cc1 ZINC000653737393 562909746 /nfs/dbraw/zinc/90/97/46/562909746.db2.gz ODRNAMFXHKJSQI-JBDIULAASA-N -1 3 573.898 3.776 1 30 KHEFHM C#CCN[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1OC(=O)OC(C)(C)C)Oc1ccc(Cl)cc1 ZINC000653737394 562909749 /nfs/dbraw/zinc/90/97/49/562909749.db2.gz ODRNAMFXHKJSQI-KTEGIUKHSA-N -1 3 573.898 3.776 1 30 KHEFHM CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)[C@@H](O)C(=O)N[O-])C(=O)NC(c1ccccc1)c1ccccc1 ZINC000653835457 562914660 /nfs/dbraw/zinc/91/46/60/562914660.db2.gz NXKGLSOWQLOKML-BIYCFNCWSA-N -1 3 545.680 3.929 1 30 KHEFHM CC(C)(C)[C@H](NC(=O)[C@@H](CCCc1ccccc1)[C@@H](O)C(=O)N[O-])C(=O)NC(c1ccccc1)c1ccccc1 ZINC000653835458 562914692 /nfs/dbraw/zinc/91/46/92/562914692.db2.gz NXKGLSOWQLOKML-KJYTXNCISA-N -1 3 545.680 3.929 1 30 KHEFHM