smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1cccc(O[C@H](C)C(=O)[N-]S(=O)(=O)c2ccc(Br)s2)c1 ZINC000063435670 518456678 /nfs/dbraw/zinc/45/66/78/518456678.db2.gz SLYQMUGMRIOVFJ-SNVBAGLBSA-N -1 0 432.317 3.826 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000013387776 527579167 /nfs/dbraw/zinc/57/91/67/527579167.db2.gz KBMHPUSNMCJDST-OAQYLSRUSA-N -1 0 437.448 3.639 50 30 IHEARM CC1(C)Cc2c(C#N)c(S[C@@H](C(=O)[O-])c3ccccc3)nc(N3CCOCC3)c2CO1 ZINC000006232579 534943544 /nfs/dbraw/zinc/94/35/44/534943544.db2.gz FFHPYSKSADXQGG-LJQANCHMSA-N -1 0 439.537 3.559 50 30 IHEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COCC(F)(F)C(F)F ZINC000002789882 556139387 /nfs/dbraw/zinc/13/93/87/556139387.db2.gz IRHZSCJSNMKRCP-RREIPUBJSA-N -1 0 428.358 3.812 50 30 IHEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C\c2cn(C)c4ccc(OC)cc24)O3)CC1 ZINC000022935530 557052496 /nfs/dbraw/zinc/05/24/96/557052496.db2.gz PXAKFQLECZAJBQ-ZMOGYAJESA-N -1 0 447.535 3.646 50 30 IHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Br)cc2)o1 ZINC000101069872 557223388 /nfs/dbraw/zinc/22/33/88/557223388.db2.gz YQCTWRHSFARBKJ-IBOXJLQUSA-N -1 0 440.253 3.767 50 30 IHEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000102499966 557337176 /nfs/dbraw/zinc/33/71/76/557337176.db2.gz QWDKZJPPBVCERK-LFVOPCPISA-N -1 0 429.856 3.635 50 30 IHEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc(OC)c2)s1 ZINC000102598916 557357825 /nfs/dbraw/zinc/35/78/25/557357825.db2.gz CFOWPKMQTMUQJV-IDTYTIONSA-N -1 0 443.506 3.878 50 30 IHEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102725752 557369904 /nfs/dbraw/zinc/36/99/04/557369904.db2.gz KCJHJWQJYOXBJW-WOOAAIBNSA-N -1 0 435.392 3.526 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102803915 557386024 /nfs/dbraw/zinc/38/60/24/557386024.db2.gz KQTBMMPVKISBTQ-WOOAAIBNSA-N -1 0 435.392 3.526 50 30 IHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102800647 557390578 /nfs/dbraw/zinc/39/05/78/557390578.db2.gz AZLNXSPQGZYYTR-GROYHEBESA-N -1 0 437.433 3.686 50 30 IHEARM O=C([O-])c1ccccc1NC(=S)N[C@H](NC(=O)c1ccco1)C(Cl)(Cl)Cl ZINC000008686883 562962890 /nfs/dbraw/zinc/96/28/90/562962890.db2.gz OQBWQDBANSEVKC-ZDUSSCGKSA-N -1 0 436.704 3.611 50 30 IHEARM Cc1cc(-n2c(C)cc(C(=O)CSc3[n-]c(=O)cc(C(F)(F)F)c3C#N)c2C)no1 ZINC000009643959 562974749 /nfs/dbraw/zinc/97/47/49/562974749.db2.gz VERAVGXZNGAJPR-UHFFFAOYSA-N -1 0 436.415 3.944 50 30 IHEARM N#Cc1cc2c(nc1N1CCN([C@@H](C(=O)[O-])c3c[nH]c4ccc(Cl)cc43)CC1)CCCC2 ZINC000032100310 568780494 /nfs/dbraw/zinc/78/04/94/568780494.db2.gz JVUGEEUTLOCLEO-JOCHJYFZSA-N -1 0 449.942 3.915 50 30 IHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3CC)C2=O)cc(OCC)c1O ZINC000009311403 568818250 /nfs/dbraw/zinc/81/82/50/568818250.db2.gz PFKMIAYMCCOEGR-AQTBWJFISA-N -1 0 436.533 3.913 50 30 IHEARM C=CCCOc1ccc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[n-]2)cc1 ZINC000034764308 568867209 /nfs/dbraw/zinc/86/72/09/568867209.db2.gz MUCIFUJGLKZEQV-UHFFFAOYSA-N -1 0 432.524 3.881 50 30 IHEARM COc1ccc(-c2nc(NCc3ccc(OC(F)F)c(OC)c3)[n-]c(=O)c2C#N)cc1 ZINC000040130009 569490209 /nfs/dbraw/zinc/49/02/09/569490209.db2.gz UZZLDMGDBLGCHF-UHFFFAOYSA-N -1 0 428.395 3.952 50 30 IHEARM CCOC(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)c1 ZINC000009042037 569497644 /nfs/dbraw/zinc/49/76/44/569497644.db2.gz FHLSDKDNFRUQEL-UHFFFAOYSA-N -1 0 434.477 3.628 50 30 IHEARM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(C#N)cc3)ccc2OC)cc1 ZINC000009632523 569554021 /nfs/dbraw/zinc/55/40/21/569554021.db2.gz GRROGJRMSKYSJW-UHFFFAOYSA-N -1 0 437.477 3.629 50 30 IHEARM COc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000008396012 521968676 /nfs/dbraw/zinc/96/86/76/521968676.db2.gz SAFOJKMWXHIUDH-LYSBZVQKSA-N -1 0 430.457 3.920 50 30 IHEARM CCn1c(=O)c(C(=CC(=O)NCc2ccco2)NCc2ccco2)c([O-])c2ccccc21 ZINC000100192780 523099655 /nfs/dbraw/zinc/09/96/55/523099655.db2.gz RGBQBZAZDUVYGL-NCELDCMTSA-N -1 0 433.464 3.609 50 30 IHEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccnc1 ZINC000013691441 524193156 /nfs/dbraw/zinc/19/31/56/524193156.db2.gz QHEFIXORMMQLKT-INIZCTEOSA-N -1 0 442.884 3.686 50 30 IHEARM COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)c1 ZINC000013388789 525779805 /nfs/dbraw/zinc/77/98/05/525779805.db2.gz BDEGNMPBXHCKHM-QXMHVHEDSA-N -1 0 438.509 3.711 50 30 IHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccccc2OCCOc2ccccc2)n1 ZINC000009635068 526400454 /nfs/dbraw/zinc/40/04/54/526400454.db2.gz QJBRSHSLIVEJEQ-IBGZPJMESA-N -1 0 436.489 3.943 50 30 IHEARM CCOc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)ccc1O ZINC000008742791 556207613 /nfs/dbraw/zinc/20/76/13/556207613.db2.gz VJQLZSSQEGZCJN-SFHVURJKSA-N -1 0 437.477 3.734 50 30 IHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Br)cc2)o1 ZINC000008987719 556238809 /nfs/dbraw/zinc/23/88/09/556238809.db2.gz ODQMTNJSUWMWRC-MRXNPFEDSA-N -1 0 440.253 3.923 50 30 IHEARM C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(OC)c1 ZINC000009850663 556313944 /nfs/dbraw/zinc/31/39/44/556313944.db2.gz IYXREQBNXOBLIZ-LWVPEANGSA-N -1 0 439.493 3.540 50 30 IHEARM Cc1cc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)nc(C)n1 ZINC000015837016 556555677 /nfs/dbraw/zinc/55/56/77/556555677.db2.gz ZQZODLGPPGONRJ-QXMHVHEDSA-N -1 0 426.473 3.842 50 30 IHEARM COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)cc1 ZINC000015837210 556556046 /nfs/dbraw/zinc/55/60/46/556556046.db2.gz FOLNWHHWCUUGDL-SEYXRHQNSA-N -1 0 427.482 3.909 50 30 IHEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2cccc(OCc3cccc4ccccc43)c2)NC1=O ZINC000015857545 556558247 /nfs/dbraw/zinc/55/82/47/556558247.db2.gz WWRXPDFZLGCEKD-AFEQLLIESA-N -1 0 433.489 3.815 50 30 IHEARM CCOC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102436758 557322928 /nfs/dbraw/zinc/32/29/28/557322928.db2.gz JEISALBHELUSEQ-ORMOWBNMSA-N -1 0 447.241 3.820 50 30 IHEARM COc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)c1 ZINC000102575666 557354801 /nfs/dbraw/zinc/35/48/01/557354801.db2.gz KTJBPSLKZWPMGX-SXWSKBOKSA-N -1 0 445.547 3.956 50 30 IHEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2F)C1=C([O-])c1ccc2c(c1)OCCO2 ZINC000102597584 557357424 /nfs/dbraw/zinc/35/74/24/557357424.db2.gz CNPRLWWSVSNLDZ-SELCWUDQSA-N -1 0 438.436 3.680 50 30 IHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc2c(c1)OCCO2 ZINC000102597588 557357550 /nfs/dbraw/zinc/35/75/50/557357550.db2.gz CNPRLWWSVSNLDZ-GHNGSUTGSA-N -1 0 438.436 3.680 50 30 IHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000102797696 557389042 /nfs/dbraw/zinc/38/90/42/557389042.db2.gz ZVFGEYDMNBGGNG-NHFXJNLRSA-N -1 0 432.407 3.634 50 30 IHEARM O=C1C(=O)N(CCO)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102801016 557390676 /nfs/dbraw/zinc/39/06/76/557390676.db2.gz NHKFNOLACNFJNN-UYTDBDHRSA-N -1 0 436.689 3.517 50 30 IHEARM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000002947426 557684745 /nfs/dbraw/zinc/68/47/45/557684745.db2.gz IFKJTIOFFICHQU-MHWRWJLKSA-N -1 0 426.856 3.888 50 30 IHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(F)cc1 ZINC000000934469 568638709 /nfs/dbraw/zinc/63/87/09/568638709.db2.gz GKFJBBAIPBNTIL-INIZCTEOSA-N -1 0 425.397 3.973 50 30 IHEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000001451141 568818646 /nfs/dbraw/zinc/81/86/46/568818646.db2.gz IBZCEGSEWHPBCP-IBGZPJMESA-N -1 0 435.392 3.683 50 30 IHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1O ZINC000001185212 568833149 /nfs/dbraw/zinc/83/31/49/568833149.db2.gz BOQZYUUQMGOPNZ-YVLHZVERSA-N -1 0 426.856 3.839 50 30 IHEARM C#CCOc1ccc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1OC ZINC000002192973 568834694 /nfs/dbraw/zinc/83/46/94/568834694.db2.gz KHCUNDGQMQQZCS-WQRHYEAKSA-N -1 0 425.487 3.811 50 30 IHEARM O=c1c(N=Nc2ccc([N+](=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000252462090 569184566 /nfs/dbraw/zinc/18/45/66/569184566.db2.gz PQMSMARGEBMBNK-UHFFFAOYSA-N -1 0 430.380 3.722 50 30 IHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C(=NNS(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000252626258 569203285 /nfs/dbraw/zinc/20/32/85/569203285.db2.gz QZHXDWAREAENGR-UHFFFAOYSA-N -1 0 446.532 3.926 50 30 IHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccccc2Cl)cc1 ZINC000027571665 569273719 /nfs/dbraw/zinc/27/37/19/569273719.db2.gz SHXYBJVKOCFAQY-LJQANCHMSA-N -1 0 429.856 3.792 50 30 IHEARM N#Cc1c(SCC(=O)NCC(=O)[O-])nc(-c2cccs2)cc1-c1ccc(F)cc1 ZINC000008382668 569289666 /nfs/dbraw/zinc/28/96/66/569289666.db2.gz JARLZQQNQKOMSB-UHFFFAOYSA-N -1 0 427.482 3.781 50 30 IHEARM COC(=O)c1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008935239 569487959 /nfs/dbraw/zinc/48/79/59/569487959.db2.gz NUTWCCSGNLVGPD-DAFNUICNSA-N -1 0 443.419 3.600 50 30 IHEARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N ZINC000009296646 569520534 /nfs/dbraw/zinc/52/05/34/569520534.db2.gz OCBJOVPSBXAJBQ-FYJGNVAPSA-N -1 0 425.444 3.607 50 30 IHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccccc2OCCOc2ccccc2)n1 ZINC000009635069 569554561 /nfs/dbraw/zinc/55/45/61/569554561.db2.gz QJBRSHSLIVEJEQ-LJQANCHMSA-N -1 0 436.489 3.943 50 30 IHEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccnc1 ZINC000013691440 524192178 /nfs/dbraw/zinc/19/21/78/524192178.db2.gz QHEFIXORMMQLKT-MRXNPFEDSA-N -1 0 442.884 3.686 50 30 IHEARM Cc1c(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2C)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000040129773 525515476 /nfs/dbraw/zinc/51/54/76/525515476.db2.gz DPAHXSKVPDNUMT-UHFFFAOYSA-N -1 0 438.431 3.905 50 30 IHEARM [O-]c1c(Br)cc(CN=NC(=S)NCc2ccco2)cc1Br ZINC000013657888 526321866 /nfs/dbraw/zinc/32/18/66/526321866.db2.gz NXYHMVNOZCEPCO-UBKPWBPPSA-N -1 0 433.125 3.920 50 30 IHEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)OCCO2)[C@H]1C[C@H]1c1cccc(Br)c1 ZINC000064790659 527159897 /nfs/dbraw/zinc/15/98/97/527159897.db2.gz NSXHSKPGMWKDRF-GJZGRUSLSA-N -1 0 438.299 3.669 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102511177 527578514 /nfs/dbraw/zinc/57/85/14/527578514.db2.gz JJJOXEDWHXPOPG-YDJIHCHBSA-N -1 0 438.436 3.662 50 30 IHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000000715097 555548177 /nfs/dbraw/zinc/54/81/77/555548177.db2.gz DOVAJWWOCZXUPI-INIZCTEOSA-N -1 0 425.397 3.973 50 30 IHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC)c(OC)c2OC)cc1OC ZINC000002325294 555768687 /nfs/dbraw/zinc/76/86/87/555768687.db2.gz GWAVQNUEUYGNGW-SRZZPIQSSA-N -1 0 430.486 3.533 50 30 IHEARM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC ZINC000002480232 555783453 /nfs/dbraw/zinc/78/34/53/555783453.db2.gz RJSMGXPFAZSOBL-MRXNPFEDSA-N -1 0 443.506 3.708 50 30 IHEARM COc1ccc(C=Nn2c(C(F)F)n[n-]c2=S)cc1COc1cccc([N+](=O)[O-])c1 ZINC000002792628 556144296 /nfs/dbraw/zinc/14/42/96/556144296.db2.gz CYFKTQOTLUAAGS-ZVBGSRNCSA-N -1 0 435.412 3.882 50 30 IHEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccccc2OCc2cccc3ccccc32)NC1=O ZINC000016115116 556583694 /nfs/dbraw/zinc/58/36/94/556583694.db2.gz OOUZKTFLMIGPOS-FINLKQIMSA-N -1 0 433.489 3.815 50 30 IHEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)c1OC ZINC000016977798 556652055 /nfs/dbraw/zinc/65/20/55/556652055.db2.gz JVCBFZVQTBUFJX-SRZZPIQSSA-N -1 0 430.486 3.533 50 30 IHEARM CCOc1ccc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000017016445 556652989 /nfs/dbraw/zinc/65/29/89/556652989.db2.gz VOPXFZXTGGSSHN-WSDLNYQXSA-N -1 0 444.513 3.923 50 30 IHEARM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000017180298 556672017 /nfs/dbraw/zinc/67/20/17/556672017.db2.gz NPLLOFTXHKTLAN-GOSISDBHSA-N -1 0 444.281 3.892 50 30 IHEARM CCOc1ccccc1/C=C1\Oc2c(ccc([O-])c2CN(CCOC)CCOC)C1=O ZINC000013541143 556696171 /nfs/dbraw/zinc/69/61/71/556696171.db2.gz ZTSHGIJGTKBOOW-JCMHNJIXSA-N -1 0 427.497 3.502 50 30 IHEARM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc([N+](=O)[O-])c1[O-] ZINC000019631448 556832595 /nfs/dbraw/zinc/83/25/95/556832595.db2.gz ZIQMAORRANWURA-CJNGLKHVSA-N -1 0 440.427 3.843 50 30 IHEARM C=CCN1C(=O)[N-]C(=O)C(=Cc2ccc(OCc3ccccc3[N+](=O)[O-])c(OC)c2)C1=O ZINC000033154784 556878780 /nfs/dbraw/zinc/87/87/80/556878780.db2.gz HWXDSRNDPHCRNL-LFIBNONCSA-N -1 0 437.408 3.671 50 30 IHEARM O=C1C(=O)N(c2ccccn2)[C@H](c2cccnc2)C1=C([O-])c1ccc(Br)cc1 ZINC000101062669 557219361 /nfs/dbraw/zinc/21/93/61/557219361.db2.gz RMSYSIHUMRZURI-SELCWUDQSA-N -1 0 436.265 3.865 50 30 IHEARM O=c1c(N=Nc2cccc([N+](=O)[O-])c2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000100383486 557259435 /nfs/dbraw/zinc/25/94/35/557259435.db2.gz UNJBALKUUCZFJI-ATJXCDBQSA-N -1 0 430.380 3.722 50 30 IHEARM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000102625528 557360079 /nfs/dbraw/zinc/36/00/79/557360079.db2.gz SNCZQBPDHKNFSW-UYTDBDHRSA-N -1 0 439.518 3.895 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccnc2)cc1F ZINC000102745739 557378047 /nfs/dbraw/zinc/37/80/47/557378047.db2.gz FOKRAJGVXWDSGW-SELCWUDQSA-N -1 0 439.468 3.929 50 30 IHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102804476 557386568 /nfs/dbraw/zinc/38/65/68/557386568.db2.gz UEIHGUPGTKCJBI-LFVOPCPISA-N -1 0 436.395 3.535 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102798537 557388975 /nfs/dbraw/zinc/38/89/75/557388975.db2.gz IZWWZGYBCUGTFO-IBOXJLQUSA-N -1 0 440.412 3.520 50 30 IHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102801132 557390527 /nfs/dbraw/zinc/39/05/27/557390527.db2.gz ZZBCCMFFRXBJSD-UYTDBDHRSA-N -1 0 425.397 3.817 50 30 IHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccs2)nc1C ZINC000102863583 557403570 /nfs/dbraw/zinc/40/35/70/557403570.db2.gz OLWMAARCGJQCMY-MRPLLJTBSA-N -1 0 444.490 3.909 50 30 IHEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102895959 557406476 /nfs/dbraw/zinc/40/64/76/557406476.db2.gz ICHVKHKEWRNKHM-WOOAAIBNSA-N -1 0 446.375 3.524 50 30 IHEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C1=O ZINC000000977471 568832557 /nfs/dbraw/zinc/83/25/57/568832557.db2.gz SKTLLBJSNDCCJT-GZTJUZNOSA-N -1 0 426.856 3.575 50 30 IHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000102613505 568887332 /nfs/dbraw/zinc/88/73/32/568887332.db2.gz GOIHUCCGXXYVCZ-IDTYTIONSA-N -1 0 443.506 3.796 50 30 IHEARM N#Cc1c(SCC(=O)NCC(=O)[O-])nc2c(c1C(F)(F)F)C[C@@H](c1ccccc1)CC2 ZINC000008382618 569289655 /nfs/dbraw/zinc/28/96/55/569289655.db2.gz XEUMHNUGGROYOV-ZDUSSCGKSA-N -1 0 449.454 3.537 50 30 IHEARM COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)[O-] ZINC000002486829 569405070 /nfs/dbraw/zinc/40/50/70/569405070.db2.gz YXRCHEOXRKBQDQ-UHFFFAOYSA-N -1 0 432.856 3.940 50 30 IHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008739364 569472768 /nfs/dbraw/zinc/47/27/68/569472768.db2.gz NWUFWEVSYWQEEX-FQEVSTJZSA-N -1 0 448.431 3.561 50 30 IHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccco2)nc1C ZINC000008779351 569475532 /nfs/dbraw/zinc/47/55/32/569475532.db2.gz GWQIPNFIHJZACH-OAHLLOKOSA-N -1 0 442.449 3.906 50 30 IHEARM CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000009086377 569500634 /nfs/dbraw/zinc/50/06/34/569500634.db2.gz HYBHZVVAGQSFHE-IBGZPJMESA-N -1 0 429.856 3.792 50 30 IHEARM Cc1nn(-c2nc(C)cc(C)n2)c2c1[C@@H](c1ccc(C(=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000009139348 569507229 /nfs/dbraw/zinc/50/72/29/569507229.db2.gz FCAYYDONYSILHC-HXUWFJFHSA-N -1 0 429.480 3.850 50 30 IHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1O ZINC000009428699 569533594 /nfs/dbraw/zinc/53/35/94/569533594.db2.gz IPCBVLAHJYVLGK-SXGWCWSVSA-N -1 0 426.856 3.758 50 30 IHEARM CCOC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C#N)c2)c(Br)c1 ZINC000012895526 521529420 /nfs/dbraw/zinc/52/94/20/521529420.db2.gz YVEFSUCEPWBKEM-UHFFFAOYSA-N -1 0 443.706 3.952 50 30 IHEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccs1 ZINC000012323682 524296061 /nfs/dbraw/zinc/29/60/61/524296061.db2.gz PGEZEJNCDIWSBW-OAHLLOKOSA-N -1 0 431.470 3.839 50 30 IHEARM O=C(CCc1ccc(Br)cc1F)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000063435679 527158993 /nfs/dbraw/zinc/15/89/93/527158993.db2.gz MJVBXUXXDHOAQG-UHFFFAOYSA-N -1 0 444.278 3.637 50 30 IHEARM O=C([O-])COc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 ZINC000012636840 527616539 /nfs/dbraw/zinc/61/65/39/527616539.db2.gz KTHMAMSAKVXBGB-VGOFMYFVSA-N -1 0 443.521 3.611 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000006444687 556087817 /nfs/dbraw/zinc/08/78/17/556087817.db2.gz ZLVIIKJFEVNFHE-KRWDZBQOSA-N -1 0 425.441 3.777 50 30 IHEARM COc1cc(OC)c(C=Nn2c(=S)[n-]nc2-c2ccc(OC)c(OC)c2)c(OC)c1 ZINC000008817637 556218470 /nfs/dbraw/zinc/21/84/70/556218470.db2.gz QGIIVWNRWCJCQD-SRZZPIQSSA-N -1 0 430.486 3.533 50 30 IHEARM Cc1ccc(N2C(=O)C(=CNc3ccc(Br)cc3C)C(=O)[N-]C2=S)cc1 ZINC000009311500 556279624 /nfs/dbraw/zinc/27/96/24/556279624.db2.gz CMLWHOKKIBHSRO-LKKXKRCMSA-N -1 0 430.327 3.832 50 30 IHEARM CCc1ccc(N2C(=O)C(=CNc3cccc(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000009323910 556281672 /nfs/dbraw/zinc/28/16/72/556281672.db2.gz BPCJOEXJTAOLSZ-XYHOIZSOSA-N -1 0 430.327 3.778 50 30 IHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccco2)nc1C ZINC000009333862 556283152 /nfs/dbraw/zinc/28/31/52/556283152.db2.gz ZGXREWNPPLHHFW-AWEZNQCLSA-N -1 0 428.422 3.597 50 30 IHEARM C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1 ZINC000033897160 556722252 /nfs/dbraw/zinc/72/22/52/556722252.db2.gz IIGYSUHTZWGBAY-GDNBJRDFSA-N -1 0 440.839 3.876 50 30 IHEARM COc1cc([N+](=O)[O-])cc(/C=N/CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1[O-] ZINC000019849699 556930405 /nfs/dbraw/zinc/93/04/05/556930405.db2.gz ITJSQDIMPBUCBB-ZVBGSRNCSA-N -1 0 428.323 3.767 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000020101405 556980341 /nfs/dbraw/zinc/98/03/41/556980341.db2.gz XIFZHTPMZDKPPS-FQEVSTJZSA-N -1 0 438.436 3.818 50 30 IHEARM CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)[N-]c2cccc(C#N)c2)s1 ZINC000033306449 557084907 /nfs/dbraw/zinc/08/49/07/557084907.db2.gz UCVNUYZJERFPBS-SOFGYWHQSA-N -1 0 428.495 3.846 50 30 IHEARM COc1ccc(/N=C2\S/C(=C\c3ccc(O[C@H](C)C(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000018265178 557254566 /nfs/dbraw/zinc/25/45/66/557254566.db2.gz LRLKXDRTPVRNAY-DCBRCGKMSA-N -1 0 442.493 3.790 50 30 IHEARM CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2cccc(F)c2O)C1=O ZINC000101728175 557296254 /nfs/dbraw/zinc/29/62/54/557296254.db2.gz JYZJQHAIYJLZRH-XNTDXEJSSA-N -1 0 430.413 3.983 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1OC ZINC000102528800 557354351 /nfs/dbraw/zinc/35/43/51/557354351.db2.gz NNKHHFHJKGDMKS-YDJIHCHBSA-N -1 0 438.411 3.766 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102718421 557375312 /nfs/dbraw/zinc/37/53/12/557375312.db2.gz PRQHVZVXLTYHEP-LFVOPCPISA-N -1 0 435.392 3.526 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000102803673 557386018 /nfs/dbraw/zinc/38/60/18/557386018.db2.gz ABEHDASLHVGOOC-NHFXJNLRSA-N -1 0 449.419 3.835 50 30 IHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000102882089 557408043 /nfs/dbraw/zinc/40/80/43/557408043.db2.gz ADHMRXRNLTYXOU-GHNGSUTGSA-N -1 0 446.297 3.526 50 30 IHEARM O=C([O-])c1cccc(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)c1 ZINC000102920855 557412288 /nfs/dbraw/zinc/41/22/88/557412288.db2.gz NYHRCQDHUKKCOK-QQTULTPQSA-N -1 0 432.457 3.755 50 30 IHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000102932519 557413115 /nfs/dbraw/zinc/41/31/15/557413115.db2.gz OVRZEWSEIOLBNL-GHNGSUTGSA-N -1 0 430.298 3.826 50 30 IHEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(c2ccccc2)C1=O ZINC000001058834 562920140 /nfs/dbraw/zinc/92/01/40/562920140.db2.gz TUYSAMYDJRRLGP-GDYTUPFQSA-N -1 0 432.299 3.762 50 30 IHEARM C#CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000001176569 568735876 /nfs/dbraw/zinc/73/58/76/568735876.db2.gz QYNJJMGLONULAI-WOJGMQOQSA-N -1 0 448.276 3.703 50 30 IHEARM COc1c2ccoc2c(OC)c2c1C([O-])=C[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)O2 ZINC000001745911 568903358 /nfs/dbraw/zinc/90/33/58/568903358.db2.gz YOOBVPCHJTZLKY-ZDUSSCGKSA-N -1 0 432.244 3.937 50 30 biogenic IHEARM CCOC(=O)c1ccc(N=C2S/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000252635455 569207969 /nfs/dbraw/zinc/20/79/69/569207969.db2.gz WWUQVRVREAXWHK-UQZIKHPZSA-N -1 0 427.438 3.711 50 30 IHEARM COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[n-]2)c1 ZINC000009042090 569292919 /nfs/dbraw/zinc/29/29/19/569292919.db2.gz NHLPSTBZHDEGCN-UHFFFAOYSA-N -1 0 436.493 3.777 50 30 IHEARM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@@H]2c2ccc(Br)cc2)cc1 ZINC000002501953 569406107 /nfs/dbraw/zinc/40/61/07/569406107.db2.gz HFXRBBLBOOGOJX-GOSISDBHSA-N -1 0 444.281 3.811 50 30 IHEARM COc1ccc(-c2nc(SCC(=O)N[C@@H]3CCCc4ccccc43)[n-]c(=O)c2C#N)cc1 ZINC000030587711 569444213 /nfs/dbraw/zinc/44/42/13/569444213.db2.gz VTLDJEOTVKIHJG-HXUWFJFHSA-N -1 0 446.532 3.603 50 30 IHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000008996615 569495828 /nfs/dbraw/zinc/49/58/28/569495828.db2.gz MTFUFKZPQREKEP-HXUWFJFHSA-N -1 0 438.411 3.922 50 30 IHEARM Cc1nc(=O)[n-]c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)c1C#N ZINC000009984128 569576691 /nfs/dbraw/zinc/57/66/91/569576691.db2.gz XESZUZFUHSFAEK-AWEZNQCLSA-N -1 0 441.563 3.543 50 30 IHEARM CCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3CC)CC1 ZINC000038140892 519961201 /nfs/dbraw/zinc/96/12/01/519961201.db2.gz MNIHDRMVDLIBIY-UHFFFAOYSA-N -1 0 445.535 3.868 50 30 IHEARM CC[C@@H](CO)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097959329 522559712 /nfs/dbraw/zinc/55/97/12/522559712.db2.gz MDLPUWHRZYXQHV-BYPYZUCNSA-N -1 0 435.180 3.612 50 30 IHEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1)c1cccnc1 ZINC000006101741 527599008 /nfs/dbraw/zinc/59/90/08/527599008.db2.gz WCNNPCOXUROICN-ACCUITESSA-N -1 0 431.477 3.634 50 30 IHEARM COc1ccc(C=Nn2c(C(F)F)n[n-]c2=S)cc1COc1ccc([N+](=O)[O-])cc1 ZINC000002792264 556144219 /nfs/dbraw/zinc/14/42/19/556144219.db2.gz TVEOZCJGMBCPDV-ZVBGSRNCSA-N -1 0 435.412 3.882 50 30 IHEARM COc1ccc(C=Nn2c(C(F)F)n[n-]c2=S)cc1COc1ccccc1[N+](=O)[O-] ZINC000002792445 556144425 /nfs/dbraw/zinc/14/44/25/556144425.db2.gz YTLNGLBDDGJJLJ-ZVBGSRNCSA-N -1 0 435.412 3.882 50 30 IHEARM COc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000008396013 556163323 /nfs/dbraw/zinc/16/33/23/556163323.db2.gz SAFOJKMWXHIUDH-ANCPYFBDSA-N -1 0 430.457 3.920 50 30 IHEARM CCOc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)ccc1O ZINC000008742790 556207737 /nfs/dbraw/zinc/20/77/37/556207737.db2.gz VJQLZSSQEGZCJN-GOSISDBHSA-N -1 0 437.477 3.734 50 30 IHEARM CCOc1cc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000008914969 556232102 /nfs/dbraw/zinc/23/21/02/556232102.db2.gz OPGFEKQPAUTTQR-SFHVURJKSA-N -1 0 426.450 3.932 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccco2)nc1C ZINC000009301884 556275949 /nfs/dbraw/zinc/27/59/49/556275949.db2.gz NFHRMUIDZHDANV-HNNXBMFYSA-N -1 0 442.424 3.753 50 30 IHEARM O=C([O-])COc1ccc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)cc1 ZINC000015015661 556484809 /nfs/dbraw/zinc/48/48/09/556484809.db2.gz KZUPJUXCOFEQMO-DHDCSXOGSA-N -1 0 433.283 3.804 50 30 IHEARM COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)c(Br)cc1O ZINC000015931958 556565409 /nfs/dbraw/zinc/56/54/09/556565409.db2.gz KWMPPPHUFKOADI-CHHVJCJISA-N -1 0 449.282 3.753 50 30 IHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019794363 556915973 /nfs/dbraw/zinc/91/59/73/556915973.db2.gz FBJZPWFYXWMMRZ-GOSISDBHSA-N -1 0 444.827 3.691 50 30 IHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccs2)nc1C ZINC000102863579 557403615 /nfs/dbraw/zinc/40/36/15/557403615.db2.gz OLWMAARCGJQCMY-SXWSKBOKSA-N -1 0 444.490 3.909 50 30 IHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Cl)c1 ZINC000102880011 557407792 /nfs/dbraw/zinc/40/77/92/557407792.db2.gz WQGHMMXXUYJSLD-PLXCXRCESA-N -1 0 427.884 3.732 50 30 IHEARM C=CCn1c(=O)c(C(=O)Nc2ccc(I)cc2)c([O-])c2ccccc21 ZINC000100498500 557410724 /nfs/dbraw/zinc/41/07/24/557410724.db2.gz REXHLSMSFSWCPY-UHFFFAOYSA-N -1 0 446.244 3.750 50 30 IHEARM COc1cccc(-c2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)[n-]c(=O)c2C#N)c1 ZINC000002782840 562930179 /nfs/dbraw/zinc/93/01/79/562930179.db2.gz PWZKDBYJLZTANB-UHFFFAOYSA-N -1 0 434.477 3.663 50 30 IHEARM Cc1n[n-]c(=S)n(N=Cc2cccc(OCc3ccc(Br)cc3)c2)c1=O ZINC000000936709 568638734 /nfs/dbraw/zinc/63/87/34/568638734.db2.gz QKMDBNKCYPSHSO-KEBDBYFISA-N -1 0 431.315 3.833 50 30 IHEARM C#CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000001186379 568736351 /nfs/dbraw/zinc/73/63/51/568736351.db2.gz CYVDYHGPZDMDRR-LDADJPATSA-N -1 0 448.276 3.703 50 30 IHEARM C=CCSc1nnc2c(n1)O[C@H](c1cc(OC)c([O-])c([N+](=O)[O-])c1)Nc1ccccc1-2 ZINC000019843138 568855366 /nfs/dbraw/zinc/85/53/66/568855366.db2.gz GZFAXSGIDSCBKH-GOSISDBHSA-N -1 0 439.453 3.942 50 30 IHEARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N ZINC000016214883 568872920 /nfs/dbraw/zinc/87/29/20/568872920.db2.gz OCBJOVPSBXAJBQ-BKUYFWCQSA-N -1 0 425.444 3.607 50 30 IHEARM O=c1c(N=Nc2cccc([N+](=O)[O-])c2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000252461971 569184551 /nfs/dbraw/zinc/18/45/51/569184551.db2.gz OTODSMBPTYBMFS-UHFFFAOYSA-N -1 0 430.380 3.722 50 30 IHEARM C=CCc1cccc(/C=N/n2c([O-])nc3c4cc(Br)ccc4[nH]c3c2=O)c1O ZINC000002310862 569272830 /nfs/dbraw/zinc/27/28/30/569272830.db2.gz GILXBAIPKHWCBW-LSHDLFTRSA-N -1 0 439.269 3.662 50 30 IHEARM CC(O)=C1C(=O)C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000008846453 569479076 /nfs/dbraw/zinc/47/90/76/569479076.db2.gz BKGMWZQAVANGDC-SFHVURJKSA-N -1 0 436.247 3.946 50 30 IHEARM CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[n-]2)cc1 ZINC000009042092 569497684 /nfs/dbraw/zinc/49/76/84/569497684.db2.gz KUBJVMDWPVGRDA-UHFFFAOYSA-N -1 0 448.504 3.937 50 30 IHEARM CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000009086376 569500645 /nfs/dbraw/zinc/50/06/45/569500645.db2.gz HYBHZVVAGQSFHE-LJQANCHMSA-N -1 0 429.856 3.792 50 30 IHEARM C=CCN1c2cc([N-]S(=O)(=O)c3cc(CC)ccc3OC)ccc2OCC(C)(C)C1=O ZINC000009171518 569509414 /nfs/dbraw/zinc/50/94/14/569509414.db2.gz HLSUIPKFZLXCGK-UHFFFAOYSA-N -1 0 444.553 3.996 50 30 IHEARM C=CCN1c2cc([N-]S(=O)(=O)c3cc(C)ccc3OC)ccc2OCC(C)(C)C1=O ZINC000009171217 569509425 /nfs/dbraw/zinc/50/94/25/569509425.db2.gz KMKRYVMWZLAWKB-UHFFFAOYSA-N -1 0 430.526 3.742 50 30 IHEARM C=CCn1c(S[C@H](C)C(=O)Nc2ccc(CC)cc2)nc2cc(C(=O)[O-])ccc2c1=O ZINC000009587298 569549781 /nfs/dbraw/zinc/54/97/81/569549781.db2.gz QYDNQODSMGYPPT-CQSZACIVSA-N -1 0 437.521 3.962 50 30 IHEARM CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)ccc1OC ZINC000019913927 520688961 /nfs/dbraw/zinc/68/89/61/520688961.db2.gz FWNXODZTXFUKKV-UHFFFAOYSA-N -1 0 425.481 3.592 50 30 IHEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/C2=Cc4ccccc4O[C@H]2C)O3)CC1 ZINC000020612177 521686498 /nfs/dbraw/zinc/68/64/98/521686498.db2.gz ZYVSSGXGDILMNV-HZRSJKMUSA-N -1 0 432.520 3.853 50 30 biogenic IHEARM COc1cc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)cc(I)c1O ZINC000009763578 521992172 /nfs/dbraw/zinc/99/21/72/521992172.db2.gz DZZAJFXLRXKEBN-CNHKJKLMSA-N -1 0 446.628 3.803 50 30 IHEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(F)c1 ZINC000013690346 524296719 /nfs/dbraw/zinc/29/67/19/524296719.db2.gz AJSVMNHVABCCEI-KRWDZBQOSA-N -1 0 443.431 3.916 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000013387775 527578804 /nfs/dbraw/zinc/57/88/04/527578804.db2.gz KBMHPUSNMCJDST-NRFANRHFSA-N -1 0 437.448 3.639 50 30 IHEARM O=C(Nc1ccccc1O)C(=O)C(=C([O-])c1ccccc1)c1nc2ccccc2[nH]c1=O ZINC000002333444 555769476 /nfs/dbraw/zinc/76/94/76/555769476.db2.gz RSANZJCCELQXGP-FMQUCBEESA-N -1 0 427.416 3.751 50 30 IHEARM C=CCn1c(=O)c2ccc(C(=O)N[C@@H](c3nccn3C)c3ccc(F)cc3)cc2[n-]c1=S ZINC000010656469 556768365 /nfs/dbraw/zinc/76/83/65/556768365.db2.gz XAIQGBVADCFJEL-LJQANCHMSA-N -1 0 449.511 3.637 50 30 IHEARM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc([N+](=O)[O-])c1[O-] ZINC000019631440 556832552 /nfs/dbraw/zinc/83/25/52/556832552.db2.gz ZIQMAORRANWURA-BBRMVZONSA-N -1 0 440.427 3.843 50 30 IHEARM COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1[O-] ZINC000020154650 556993117 /nfs/dbraw/zinc/99/31/17/556993117.db2.gz LSWJESNJJRTTFY-FZMZJTMJSA-N -1 0 442.855 3.967 50 30 IHEARM COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1[O-] ZINC000020154652 556993468 /nfs/dbraw/zinc/99/34/68/556993468.db2.gz LSWJESNJJRTTFY-SMDDNHRTSA-N -1 0 442.855 3.967 50 30 IHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(Br)cc2)no1 ZINC000101069977 557223738 /nfs/dbraw/zinc/22/37/38/557223738.db2.gz PALFAWMBPODHET-UYTDBDHRSA-N -1 0 429.226 3.965 50 30 IHEARM O=C([O-])c1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccn3)nn21 ZINC000018198838 557250789 /nfs/dbraw/zinc/25/07/89/557250789.db2.gz BCEUKMUSUIPMED-IBGZPJMESA-N -1 0 433.493 3.686 50 30 IHEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1[C@@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000101201782 557263347 /nfs/dbraw/zinc/26/33/47/557263347.db2.gz NXFGKGXCQVROSM-JBACZVJFSA-N -1 0 443.532 3.866 50 30 IHEARM O=C([O-])C(F)(F)[C@](F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F ZINC000100912165 557278156 /nfs/dbraw/zinc/27/81/56/557278156.db2.gz YKISYTRSASJJPQ-VKHMYHEASA-N -1 0 425.072 3.638 50 30 IHEARM C=CCn1c2ccccc2c([O-])c(C(=O)NCCc2ccc(OCC)c(OCC)c2)c1=O ZINC000102621932 557359982 /nfs/dbraw/zinc/35/99/82/557359982.db2.gz IUYJXSDIVFDVPE-UHFFFAOYSA-N -1 0 436.508 3.663 50 30 IHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Cl)c1 ZINC000102880007 557407714 /nfs/dbraw/zinc/40/77/14/557407714.db2.gz WQGHMMXXUYJSLD-SPKPZRPVSA-N -1 0 427.884 3.732 50 30 IHEARM C[C@H](OC(=O)c1n[nH]c(-c2ccccc2)c1Br)C(=O)Nc1ccccc1C#N ZINC000084098261 568792746 /nfs/dbraw/zinc/79/27/46/568792746.db2.gz NKNLVTHKNVXCKQ-LBPRGKRZSA-N -1 0 439.269 3.895 50 30 IHEARM C[C@@H](OC(=O)c1n[nH]c(-c2ccccc2)c1Br)C(=O)Nc1ccccc1C#N ZINC000084098267 568792756 /nfs/dbraw/zinc/79/27/56/568792756.db2.gz NKNLVTHKNVXCKQ-GFCCVEGCSA-N -1 0 439.269 3.895 50 30 IHEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000001451142 568818607 /nfs/dbraw/zinc/81/86/07/568818607.db2.gz IBZCEGSEWHPBCP-LJQANCHMSA-N -1 0 435.392 3.683 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000017180072 568828649 /nfs/dbraw/zinc/82/86/49/568828649.db2.gz TTZHPZAWMLJFIC-INIZCTEOSA-N -1 0 440.412 3.677 50 30 IHEARM N#Cc1c(SCC(=O)NCC(=O)[O-])nc2c(c1C(F)(F)F)C[C@H](c1ccccc1)CC2 ZINC000008382617 569289640 /nfs/dbraw/zinc/28/96/40/569289640.db2.gz XEUMHNUGGROYOV-CYBMUJFWSA-N -1 0 449.454 3.537 50 30 IHEARM CC(=O)c1cc(S(=O)(=O)[N-]c2cc(C#N)c([N+](=O)[O-])cc2C)ccc1Br ZINC000328594104 569317538 /nfs/dbraw/zinc/31/75/38/569317538.db2.gz PUQICLSITBJMNF-UHFFFAOYSA-N -1 0 438.259 3.541 50 30 IHEARM CCCC(=O)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(OCC)c3[O-])cc2)CC1 ZINC000004109403 569459141 /nfs/dbraw/zinc/45/91/41/569459141.db2.gz GUACZYZCGCLXHY-LFVJCYFKSA-N -1 0 440.500 3.898 50 30 IHEARM C=CCN1c2ccc([N-]S(=O)(=O)c3cc(C)ccc3OC)cc2OCC(C)(C)C1=O ZINC000009166955 569508962 /nfs/dbraw/zinc/50/89/62/569508962.db2.gz WRSVDANOVGUWLC-UHFFFAOYSA-N -1 0 430.526 3.742 50 30 IHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009174053 569509628 /nfs/dbraw/zinc/50/96/28/569509628.db2.gz GIQMWQAOWAYPCM-VZCCSQPZSA-N -1 0 444.827 3.535 50 30 IHEARM C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3nc(CC(=O)[O-])cs3)c(C)c12 ZINC000009420176 569582768 /nfs/dbraw/zinc/58/27/68/569582768.db2.gz NTJDEARUKHULTQ-UHFFFAOYSA-N -1 0 442.493 3.630 50 30 IHEARM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000095201967 522884176 /nfs/dbraw/zinc/88/41/76/522884176.db2.gz VRJLBKZUTZGPAS-XCLFUZPHSA-N -1 0 440.477 3.897 50 30 IHEARM Cc1ccc2nc3[n-]c(NN=Cc4cccc(I)c4)nnc-3c2c1 ZINC000013550678 526110249 /nfs/dbraw/zinc/11/02/49/526110249.db2.gz IUZDQVZRDNOQAC-DJKKODMXSA-N -1 0 428.237 3.865 50 30 IHEARM O=C([O-])[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)c1ccccc1 ZINC000009452967 526309031 /nfs/dbraw/zinc/30/90/31/526309031.db2.gz MKOMZJSNBAUGTQ-JAORQVBISA-N -1 0 435.457 3.685 50 30 IHEARM O=C(CSc1ccc2c(c1)OCCO2)[N-]S(=O)(=O)c1ccccc1Br ZINC000084507257 527159532 /nfs/dbraw/zinc/15/95/32/527159532.db2.gz UMUNEBZBNBWAQH-UHFFFAOYSA-N -1 0 444.328 3.658 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009065993 527578475 /nfs/dbraw/zinc/57/84/75/527578475.db2.gz OHQJNODHXJIYHC-FQEVSTJZSA-N -1 0 438.436 3.818 50 30 IHEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccccc2OCc2cccc3ccccc32)NC1=O ZINC000016115114 527631857 /nfs/dbraw/zinc/63/18/57/527631857.db2.gz OOUZKTFLMIGPOS-AFEQLLIESA-N -1 0 433.489 3.815 50 30 IHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)cc1OC ZINC000000624373 555511650 /nfs/dbraw/zinc/51/16/50/555511650.db2.gz HKDLXRAJPWSUJA-SFHVURJKSA-N -1 0 437.477 3.647 50 30 IHEARM C=CCOc1ccc(-c2nnc(CCC(=O)N[C@H](C)c3ccccc3)c(=O)[n-]2)cc1OC ZINC000034766170 555906321 /nfs/dbraw/zinc/90/63/21/555906321.db2.gz QGLWCRRPLIZIJT-MRXNPFEDSA-N -1 0 434.496 3.628 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000006143924 556077754 /nfs/dbraw/zinc/07/77/54/556077754.db2.gz QIVWIEYVPOWUPR-QGZVFWFLSA-N -1 0 436.449 3.846 50 30 IHEARM COc1cc(C=Nn2c(C(F)F)n[n-]c2=S)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000002792056 556144271 /nfs/dbraw/zinc/14/42/71/556144271.db2.gz PGTOMNQQWHETBN-ZVBGSRNCSA-N -1 0 435.412 3.882 50 30 IHEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)s1 ZINC000008576635 556187479 /nfs/dbraw/zinc/18/74/79/556187479.db2.gz ZADQJIBNKSNUGY-QXMHVHEDSA-N -1 0 432.502 3.849 50 30 IHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000008914797 556232018 /nfs/dbraw/zinc/23/20/18/556232018.db2.gz ULYSWCGRMJCIMG-KRWDZBQOSA-N -1 0 425.441 3.777 50 30 IHEARM O=c1c(N=Nc2ccc([N+](=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000008985061 556238337 /nfs/dbraw/zinc/23/83/37/556238337.db2.gz PQMSMARGEBMBNK-BSYVCWPDSA-N -1 0 430.380 3.722 50 30 IHEARM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000019638965 556836621 /nfs/dbraw/zinc/83/66/21/556836621.db2.gz XSJRWKWAXJNZPG-AOMKIAJQSA-N -1 0 434.448 3.835 50 30 IHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1 ZINC000020057184 556974987 /nfs/dbraw/zinc/97/49/87/556974987.db2.gz RMDGNZFPKZPABY-GOSISDBHSA-N -1 0 444.827 3.691 50 30 IHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000020057183 556975060 /nfs/dbraw/zinc/97/50/60/556975060.db2.gz RMDGNZFPKZPABY-SFHVURJKSA-N -1 0 444.827 3.691 50 30 IHEARM C=CCNC(=O)CSc1nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2o1 ZINC000017657023 557105554 /nfs/dbraw/zinc/10/55/54/557105554.db2.gz USCWJPMHVQGSBM-UHFFFAOYSA-N -1 0 437.930 3.676 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000009271628 557141685 /nfs/dbraw/zinc/14/16/85/557141685.db2.gz TTZHPZAWMLJFIC-MRXNPFEDSA-N -1 0 440.412 3.677 50 30 IHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Br)cc2)o1 ZINC000101069870 557223300 /nfs/dbraw/zinc/22/33/00/557223300.db2.gz YQCTWRHSFARBKJ-UYTDBDHRSA-N -1 0 440.253 3.767 50 30 IHEARM COc1ccc2[nH]cc(CCN3C(=O)/C(=C\C(=O)[O-])S/C3=N/C3CCCCC3)c2c1 ZINC000101379732 557281617 /nfs/dbraw/zinc/28/16/17/557281617.db2.gz WBPXABYJEDVKCB-DBPHPPTCSA-N -1 0 427.526 3.952 50 30 IHEARM CC(=O)NCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000101478588 557287760 /nfs/dbraw/zinc/28/77/60/557287760.db2.gz SKORQYACHXSUIW-SELCWUDQSA-N -1 0 433.291 3.551 50 30 IHEARM COc1ccc(-n2c(=O)[nH]c([O-])c(C=Nc3ccc(Nc4ccccc4)cc3)c2=O)cc1 ZINC000101649237 557293523 /nfs/dbraw/zinc/29/35/23/557293523.db2.gz MNFLAFGDTSAMJR-MFKUBSTISA-N -1 0 428.448 3.734 50 30 IHEARM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000102625523 557360109 /nfs/dbraw/zinc/36/01/09/557360109.db2.gz SNCZQBPDHKNFSW-IBOXJLQUSA-N -1 0 439.518 3.895 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102805123 557386940 /nfs/dbraw/zinc/38/69/40/557386940.db2.gz YUKGKCXZWSEEKS-HVESIFNPSA-N -1 0 425.441 3.621 50 30 IHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000102797692 557389012 /nfs/dbraw/zinc/38/90/12/557389012.db2.gz ZVFGEYDMNBGGNG-YDJIHCHBSA-N -1 0 432.407 3.634 50 30 IHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@H]1c1cccc(Br)c1 ZINC000102883198 557408701 /nfs/dbraw/zinc/40/87/01/557408701.db2.gz WBWHEVSYFGHFLO-SELCWUDQSA-N -1 0 430.298 3.826 50 30 IHEARM O=C([O-])c1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 ZINC000044859214 557538543 /nfs/dbraw/zinc/53/85/43/557538543.db2.gz PQWMRXJARVVIMX-OAQYLSRUSA-N -1 0 428.448 3.856 50 30 IHEARM C=CCn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nc2sc(C)c(C)c2c1=O ZINC000003243097 562933283 /nfs/dbraw/zinc/93/32/83/562933283.db2.gz BHDQVJAVPYWNJO-UHFFFAOYSA-N -1 0 429.523 3.690 50 30 IHEARM COc1cc(/C=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc(OC)c1OC ZINC000006057158 562946070 /nfs/dbraw/zinc/94/60/70/562946070.db2.gz GMXYWNFCEOZAIZ-OEAKJJBVSA-N -1 0 427.482 3.659 50 30 IHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(C)o2)nc1C ZINC000009008721 562966627 /nfs/dbraw/zinc/96/66/27/562966627.db2.gz YJOSUQLKNFAYFW-HNNXBMFYSA-N -1 0 442.449 3.906 50 30 IHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)cc(OCC)c1O ZINC000001171296 568833086 /nfs/dbraw/zinc/83/30/86/568833086.db2.gz NUKYJIKCMGNHRX-LDADJPATSA-N -1 0 436.533 3.968 50 30 IHEARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N ZINC000016689229 568938078 /nfs/dbraw/zinc/93/80/78/568938078.db2.gz FLTLRSVRHUSDDN-HYARGMPZSA-N -1 0 439.471 3.997 50 30 IHEARM CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000252635324 569207981 /nfs/dbraw/zinc/20/79/81/569207981.db2.gz WWUQVRVREAXWHK-GIKHVEQZSA-N -1 0 427.438 3.711 50 30 IHEARM CCOc1ccc(C=NNc2nnc3c4cc(Br)ccc4nc-3[n-]2)c(O)c1 ZINC000027469435 569215365 /nfs/dbraw/zinc/21/53/65/569215365.db2.gz YWYOJAVQRDDNBT-AWQFTUOYSA-N -1 0 427.262 3.819 50 30 IHEARM CC(=O)Nc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027497376 569215828 /nfs/dbraw/zinc/21/58/28/569215828.db2.gz YNMBMSQIANCIBG-ROMGYVFFSA-N -1 0 442.435 3.772 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000008739110 569472775 /nfs/dbraw/zinc/47/27/75/569472775.db2.gz FYXLOQMDGWDNBG-HXUWFJFHSA-N -1 0 449.419 3.991 50 30 IHEARM COc1cc(C=NNc2nc3ccccc3s2)cc(Br)c1OCC(=O)[O-] ZINC000009310302 569521732 /nfs/dbraw/zinc/52/17/32/569521732.db2.gz LXBFAWVWDBEFIE-UFWORHAWSA-N -1 0 436.287 3.977 50 30 IHEARM N#Cc1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C1=O)CCCC2 ZINC000009056933 132301347 /nfs/dbraw/zinc/30/13/47/132301347.db2.gz LPVWTLQQZPVLEI-GDNBJRDFSA-N -1 0 426.885 3.731 50 30 IHEARM C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2cn(Cc3ccccc3)c3ccc(C(=O)[O-])cc23)CC1 ZINC000036357971 518607009 /nfs/dbraw/zinc/60/70/09/518607009.db2.gz OZGQVRCQTFOXGV-DEOSSOPVSA-N -1 0 447.535 3.707 50 30 IHEARM C=CCOc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000012343907 519019079 /nfs/dbraw/zinc/01/90/79/519019079.db2.gz MKRURUXWTZZGRX-VBKFSLOCSA-N -1 0 427.254 3.680 50 30 IHEARM CC(C)CCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N\[O-] ZINC000095681962 519664703 /nfs/dbraw/zinc/66/47/03/519664703.db2.gz DZKCJGGOCRMADC-ZZEZOPTASA-N -1 0 444.356 3.821 50 30 IHEARM COc1cc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1Br ZINC000058402919 521922305 /nfs/dbraw/zinc/92/23/05/521922305.db2.gz XISRLIZCXAAOOR-UHFFFAOYSA-N -1 0 434.695 3.813 50 30 IHEARM COc1cc(Br)c(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2c2ccco2)cc1OC ZINC000071837447 522024669 /nfs/dbraw/zinc/02/46/69/522024669.db2.gz WYLNBIOOEGYBDG-VHSXEESVSA-N -1 0 430.276 3.508 50 30 IHEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccs1 ZINC000012323683 524295757 /nfs/dbraw/zinc/29/57/57/524295757.db2.gz PGEZEJNCDIWSBW-HNNXBMFYSA-N -1 0 431.470 3.839 50 30 IHEARM Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000036020652 525316982 /nfs/dbraw/zinc/31/69/82/525316982.db2.gz YIWZYOJKSYXBMF-ZMOGYAJESA-N -1 0 430.420 3.780 50 30 IHEARM Cc1ccn2c(c1)nc(-c1cccs1)c2NC(=O)CSc1[n-]c(=O)cc(C)c1C#N ZINC000012540591 525610613 /nfs/dbraw/zinc/61/06/13/525610613.db2.gz TUTQWGPQZQWOQV-UHFFFAOYSA-N -1 0 435.534 3.970 50 30 IHEARM O=C([O-])c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1O ZINC000036575465 526360536 /nfs/dbraw/zinc/36/05/36/526360536.db2.gz JULQMACSAIVEQD-CLCOLTQESA-N -1 0 426.388 3.688 50 30 IHEARM O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/c1cc(Br)c([O-])c(Br)c1 ZINC000077024196 527089062 /nfs/dbraw/zinc/08/90/62/527089062.db2.gz BOBXFWGFAPFGLO-UHFFFAOYSA-N -1 0 441.035 3.898 50 30 IHEARM Cc1nn(-c2nc(C)cc(C)n2)c2c1[C@H](c1ccc(C(=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000012555258 527568646 /nfs/dbraw/zinc/56/86/46/527568646.db2.gz FCAYYDONYSILHC-FQEVSTJZSA-N -1 0 429.480 3.850 50 30 IHEARM COc1ccc(/C=C2/SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3[O-])C2=O)c(OC)c1 ZINC000002883596 555856950 /nfs/dbraw/zinc/85/69/50/555856950.db2.gz RYYLHTBDRRUJCP-FFTIOUOVSA-N -1 0 445.478 3.553 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccco2)nc1C ZINC000008779354 556214349 /nfs/dbraw/zinc/21/43/49/556214349.db2.gz VEFORPUHRAKRTO-AWEZNQCLSA-N -1 0 428.422 3.515 50 30 IHEARM CCN1C(=O)/C(=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000009264674 556270470 /nfs/dbraw/zinc/27/04/70/556270470.db2.gz ZAOJCKGYBBWYLN-ZIKOHYJISA-N -1 0 440.481 3.983 50 30 IHEARM COc1ccc(OC)c(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)c1 ZINC000009329501 556282578 /nfs/dbraw/zinc/28/25/78/556282578.db2.gz FMXPERXXIMEZLW-SRZZPIQSSA-N -1 0 430.486 3.533 50 30 IHEARM COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000013880895 556326000 /nfs/dbraw/zinc/32/60/00/556326000.db2.gz SAFOJKMWXHIUDH-VHNKUFQNSA-N -1 0 430.457 3.920 50 30 IHEARM COc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)c1OC ZINC000013730438 556720484 /nfs/dbraw/zinc/72/04/84/556720484.db2.gz CQVGINYIDJXRLL-OAHLLOKOSA-N -1 0 443.506 3.708 50 30 IHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1O ZINC000001183947 557119960 /nfs/dbraw/zinc/11/99/60/557119960.db2.gz ALEXYRAPLBJBAW-CPNJWEJPSA-N -1 0 436.464 3.585 50 30 IHEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102727535 557370287 /nfs/dbraw/zinc/37/02/87/557370287.db2.gz IMCOGKJYAOTPEL-YDJIHCHBSA-N -1 0 438.411 3.766 50 30 IHEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccs1 ZINC000102752726 557383440 /nfs/dbraw/zinc/38/34/40/557383440.db2.gz PWUWHPYCJHYJJW-DPEHCCBOSA-N -1 0 431.470 3.682 50 30 IHEARM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102803538 557385597 /nfs/dbraw/zinc/38/55/97/557385597.db2.gz NGZCRZJDNXZSLF-SELCWUDQSA-N -1 0 426.450 3.688 50 30 IHEARM CCOc1cc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000102804394 557386475 /nfs/dbraw/zinc/38/64/75/557386475.db2.gz MGFKWKXTWZFXSF-GHNGSUTGSA-N -1 0 426.450 3.775 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102805120 557386772 /nfs/dbraw/zinc/38/67/72/557386772.db2.gz YUKGKCXZWSEEKS-GROYHEBESA-N -1 0 425.441 3.621 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000102927102 557410300 /nfs/dbraw/zinc/41/03/00/557410300.db2.gz ZHIYJWZUJFXXRQ-NHFXJNLRSA-N -1 0 438.436 3.662 50 30 IHEARM C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC ZINC000016156512 557471975 /nfs/dbraw/zinc/47/19/75/557471975.db2.gz SWVGVBAIGXPQRB-SFQUDFHCSA-N -1 0 435.392 3.512 50 30 IHEARM COc1ccc(NC(=O)c2cccc(C#N)c2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000002642973 562929086 /nfs/dbraw/zinc/92/90/86/562929086.db2.gz MKVMODOTEBQSHB-UHFFFAOYSA-N -1 0 425.441 3.759 50 30 IHEARM O=C1C(=O)N(c2nccs2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(F)cc1 ZINC000000934470 568638717 /nfs/dbraw/zinc/63/87/17/568638717.db2.gz GKFJBBAIPBNTIL-MRXNPFEDSA-N -1 0 425.397 3.973 50 30 IHEARM CC(=O)c1cccc(O[C@@H](C)C(=O)[N-]S(=O)(=O)c2ccc(Br)s2)c1 ZINC000084001689 568789631 /nfs/dbraw/zinc/78/96/31/568789631.db2.gz SLYQMUGMRIOVFJ-JTQLQIEISA-N -1 0 432.317 3.826 50 30 IHEARM C#CCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)cc1OC ZINC000108831073 568822260 /nfs/dbraw/zinc/82/22/60/568822260.db2.gz GYPCPQJNOQQEHW-BIRYMOPTSA-N -1 0 439.514 3.734 50 30 IHEARM C=CCSc1nnc2c(n1)O[C@@H](c1cc(OC)c([O-])c([N+](=O)[O-])c1)Nc1ccccc1-2 ZINC000019843140 568855379 /nfs/dbraw/zinc/85/53/79/568855379.db2.gz GZFAXSGIDSCBKH-SFHVURJKSA-N -1 0 439.453 3.942 50 30 IHEARM COc1ccc(S(=O)(=O)c2ccccc2)cc1N=Cc1c([O-])c2ccccc2oc1=O ZINC000102934813 568890833 /nfs/dbraw/zinc/89/08/33/568890833.db2.gz ZFEMJPNAAXDALO-NBVRZTHBSA-N -1 0 435.457 3.626 50 30 IHEARM COc1ccc(CCn2c([O-])c(C(=O)c3ccc(C)cc3)c(C)c(C#N)c2=O)cc1OC ZINC000016752917 569161184 /nfs/dbraw/zinc/16/11/84/569161184.db2.gz SJBIXENPMUFBAF-UHFFFAOYSA-N -1 0 432.476 3.533 50 30 IHEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1Cn1nc(C)c(Cl)c1C ZINC000002793754 569421998 /nfs/dbraw/zinc/42/19/98/569421998.db2.gz WPXGMCJFUVLOLM-QPSGOUHRSA-N -1 0 426.880 3.910 50 30 IHEARM COc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000008827820 569477719 /nfs/dbraw/zinc/47/77/19/569477719.db2.gz DGMLURJGNIXRAB-KRWDZBQOSA-N -1 0 426.450 3.845 50 30 IHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009339982 569523780 /nfs/dbraw/zinc/52/37/80/569523780.db2.gz XDQYDMRTAFCGIE-GHNGSUTGSA-N -1 0 444.827 3.535 50 30 IHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000009451506 569536399 /nfs/dbraw/zinc/53/63/99/569536399.db2.gz MGNIYAGECNPHJL-OAHLLOKOSA-N -1 0 443.506 3.953 50 30 IHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)cc(OCC)c1O ZINC000009933309 569573754 /nfs/dbraw/zinc/57/37/54/569573754.db2.gz WUUKUYICDHVGHA-PDGQHHTCSA-N -1 0 436.533 3.968 50 30 IHEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OC)c(OCc3ccc(Cl)cc3)c2)C1=O ZINC000015685172 518838048 /nfs/dbraw/zinc/83/80/48/518838048.db2.gz VIONZTCQPCRUDV-BOPFTXTBSA-N -1 0 426.856 3.575 50 30 IHEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)C1=O ZINC000001086079 518838618 /nfs/dbraw/zinc/83/86/18/518838618.db2.gz COOJORAEDBCWID-WJDWOHSUSA-N -1 0 426.856 3.575 50 30 IHEARM C=CCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)[O-])cc1)N(C(C)=O)c1ccccc1-2 ZINC000002470522 519093295 /nfs/dbraw/zinc/09/32/95/519093295.db2.gz JLVODFPKURFHLS-FQEVSTJZSA-N -1 0 434.477 3.959 50 30 IHEARM CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(C(=O)[O-])c3)CC(=O)N2CC)cc1 ZINC000013423930 520861401 /nfs/dbraw/zinc/86/14/01/520861401.db2.gz TWSJJDSJOYUELN-FNWSHLARSA-N -1 0 441.509 3.764 50 30 IHEARM CCOC(=O)c1sc([N-]N=C2C(=O)N(c3ccccc3)N=C2C)c(C(=O)OCC)c1C ZINC000012625458 521610687 /nfs/dbraw/zinc/61/06/87/521610687.db2.gz SPIFMLCZIUMZCL-CJLVFECKSA-N -1 0 442.497 3.601 50 30 IHEARM COc1cc(Br)c(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2c2ccco2)cc1OC ZINC000071837448 522023142 /nfs/dbraw/zinc/02/31/42/522023142.db2.gz WYLNBIOOEGYBDG-UWVGGRQHSA-N -1 0 430.276 3.508 50 30 IHEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(NC(C)=O)cc4)c3=O)n2)cc1 ZINC000100341614 523165234 /nfs/dbraw/zinc/16/52/34/523165234.db2.gz WUTIXRLKKROQPH-LHLOQNFPSA-N -1 0 448.508 3.968 50 30 IHEARM Cc1ccc(-c2ccsc2C(=O)[N-]S(=O)(=O)c2ccc(CNC(N)=O)cc2)cc1 ZINC000048304338 525763467 /nfs/dbraw/zinc/76/34/67/525763467.db2.gz DXYXFKSJXIAEQC-UHFFFAOYSA-N -1 0 429.523 3.585 50 30 IHEARM COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)c1 ZINC000015836748 525780193 /nfs/dbraw/zinc/78/01/93/525780193.db2.gz ABHBFRWEFQZMLB-QXMHVHEDSA-N -1 0 427.482 3.909 50 30 IHEARM O=[N+]([O-])c1ccc([O-])c(CN=Nc2n[nH]c(SCc3cccc(Br)c3)n2)c1 ZINC000036610944 527369645 /nfs/dbraw/zinc/36/96/45/527369645.db2.gz BSBFZHHDTPBIOF-QGMBQPNBSA-N -1 0 449.290 3.919 50 30 IHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000009109491 556247482 /nfs/dbraw/zinc/24/74/82/556247482.db2.gz GCEKLTAXNHGUSL-SRZZPIQSSA-N -1 0 430.486 3.533 50 30 IHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000100006135 557236938 /nfs/dbraw/zinc/23/69/38/557236938.db2.gz FMCMZHJTXJQQCN-HOJAQTOUSA-N -1 0 429.505 3.558 50 30 IHEARM COc1ccc(NC(C)=C2C(=O)C=C3Oc4c(c([O-])c(C)c(O)c4C(C)=O)[C@@]3(C)C2=O)cc1 ZINC000604406123 557239636 /nfs/dbraw/zinc/23/96/36/557239636.db2.gz WXFUAJKLUJXFAX-RBGRDOKPSA-N -1 0 449.459 3.689 50 30 biogenic IHEARM O=C1C(=O)N(c2ncccn2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccccc1 ZINC000101100252 557255295 /nfs/dbraw/zinc/25/52/95/557255295.db2.gz GEQAJIAIEGEVPI-GROYHEBESA-N -1 0 436.265 3.865 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(C)o2)nc1C ZINC000102697616 557365107 /nfs/dbraw/zinc/36/51/07/557365107.db2.gz GWXMCDNACKKWGB-SXWSKBOKSA-N -1 0 444.490 3.827 50 30 IHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccco2)nc1C ZINC000102699809 557365357 /nfs/dbraw/zinc/36/53/57/557365357.db2.gz LAVBPFPJMWXLMY-DPEHCCBOSA-N -1 0 442.449 3.749 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000102805462 557386929 /nfs/dbraw/zinc/38/69/29/557386929.db2.gz DIQXLDUUXWGCHI-YDJIHCHBSA-N -1 0 449.419 3.835 50 30 IHEARM Cc1[n-]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000108250531 557542381 /nfs/dbraw/zinc/54/23/81/557542381.db2.gz FETZLKRMMSTJRD-FXAWDEMLSA-N -1 0 429.505 3.767 50 30 IHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)c(O)c(OC)c2)cc1 ZINC000001478118 568824160 /nfs/dbraw/zinc/82/41/60/568824160.db2.gz DARKPTVOGIYJIT-DJKKODMXSA-N -1 0 435.303 3.975 50 30 IHEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000014011091 568824613 /nfs/dbraw/zinc/82/46/13/568824613.db2.gz LMUUNGKCZQAQGH-ATVHPVEESA-N -1 0 426.856 3.970 50 30 IHEARM N#Cc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccsc3)s2)cc1Br ZINC000225713552 569204737 /nfs/dbraw/zinc/20/47/37/569204737.db2.gz WIDXHLOWNLFQRC-UHFFFAOYSA-N -1 0 427.330 3.702 50 30 IHEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nc1-c1ccccc1 ZINC000002746438 569419976 /nfs/dbraw/zinc/41/99/76/569419976.db2.gz DIQQFLDAXNCNSM-UHFFFAOYSA-N -1 0 446.517 3.970 50 30 IHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000009041559 569497611 /nfs/dbraw/zinc/49/76/11/569497611.db2.gz QXKNTHCHHLHZCK-SELCWUDQSA-N -1 0 444.827 3.535 50 30 IHEARM Cc1ccc(-c2csc(C(C#N)=C([O-])c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1 ZINC000009282862 569518698 /nfs/dbraw/zinc/51/86/98/569518698.db2.gz MJKHUYJPSSKSTP-GOSISDBHSA-N -1 0 425.535 3.859 50 30 IHEARM COc1ccc(CN=Nc2cc(C)nc([N-]S(=O)(=O)c3ccccc3Cl)n2)cc1 ZINC000009310807 569521744 /nfs/dbraw/zinc/52/17/44/569521744.db2.gz NPOIHHJRIANHIG-CIAFOILYSA-N -1 0 431.905 3.694 50 30 IHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009353888 569525005 /nfs/dbraw/zinc/52/50/05/569525005.db2.gz YHIXNVSHAAARMU-GHNGSUTGSA-N -1 0 444.827 3.535 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1OC ZINC000009374443 569527079 /nfs/dbraw/zinc/52/70/79/569527079.db2.gz FXBNILXOTXTSPW-HXUWFJFHSA-N -1 0 438.411 3.922 50 30 IHEARM CC(C)C[C@H](NC(=O)N1CCn2c3ccccc3nc21)C(=O)N[C@@H](C(=O)[O-])c1ccccc1 ZINC000082059619 519289315 /nfs/dbraw/zinc/28/93/15/519289315.db2.gz XBPWLKPUHTUZBZ-AZUAARDMSA-N -1 0 449.511 3.967 50 30 biogenic IHEARM CC(=O)N(C)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1 ZINC000100512369 519450354 /nfs/dbraw/zinc/45/03/54/519450354.db2.gz NMOFERZJGREBIM-LKUDQCMESA-N -1 0 432.509 3.983 50 30 IHEARM COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)[O-] ZINC000000661915 522307128 /nfs/dbraw/zinc/30/71/28/522307128.db2.gz AEIFXCHGLGSAFY-UHFFFAOYSA-N -1 0 431.872 3.513 50 30 IHEARM Cc1cc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)c([O-])c([N+](=O)[O-])c1 ZINC000036277632 526094905 /nfs/dbraw/zinc/09/49/05/526094905.db2.gz UWAVIMYBYIBZPT-ZMOGYAJESA-N -1 0 430.420 3.780 50 30 IHEARM Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]C(=O)CCNC(=O)NCc1ccccc1 ZINC000040129762 526243666 /nfs/dbraw/zinc/24/36/66/526243666.db2.gz BEDISQHBCZAUOL-UHFFFAOYSA-N -1 0 431.558 3.827 50 30 IHEARM O=c1c(N=Nc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000008398144 526949710 /nfs/dbraw/zinc/94/97/10/526949710.db2.gz SNQFCAIYQKIZND-ATJXCDBQSA-N -1 0 430.380 3.722 50 30 IHEARM CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)[O-] ZINC000000647705 555521669 /nfs/dbraw/zinc/52/16/69/555521669.db2.gz DDDFVOCPOIACGZ-UHFFFAOYSA-N -1 0 445.899 3.903 50 30 IHEARM O=C1C(=O)N(c2ncccn2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000001153670 555657771 /nfs/dbraw/zinc/65/77/71/555657771.db2.gz HLMZHMFBDWDLBO-QGZVFWFLSA-N -1 0 436.811 3.821 50 30 IHEARM COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3c(O)ccc4ccccc43)cc2)nn1 ZINC000001499836 555702177 /nfs/dbraw/zinc/70/21/77/555702177.db2.gz YGGSLIIMEOCZST-OEAKJJBVSA-N -1 0 434.477 3.895 50 30 IHEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008740896 556206684 /nfs/dbraw/zinc/20/66/84/556206684.db2.gz QKGRQAJEKWBKNC-IBGZPJMESA-N -1 0 435.392 3.683 50 30 IHEARM CCOc1cc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)ccc1O ZINC000008743930 556208495 /nfs/dbraw/zinc/20/84/95/556208495.db2.gz OQCJTNWVCDFNLX-QGZVFWFLSA-N -1 0 441.440 3.564 50 30 IHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000009110639 556247834 /nfs/dbraw/zinc/24/78/34/556247834.db2.gz QFXQYWNAVVVEIE-QGZVFWFLSA-N -1 0 437.433 3.843 50 30 IHEARM COc1ccc(-c2nc(SCC(=O)N[C@@H](c3ccccc3)C(C)C)[n-]c(=O)c2C#N)cc1 ZINC000032883008 556509658 /nfs/dbraw/zinc/50/96/58/556509658.db2.gz NJXUYUIWMMHOCC-OAQYLSRUSA-N -1 0 448.548 3.923 50 30 IHEARM COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1[O-] ZINC000020154654 556993506 /nfs/dbraw/zinc/99/35/06/556993506.db2.gz LSWJESNJJRTTFY-RISCZKNCSA-N -1 0 442.855 3.967 50 30 IHEARM Cc1ccc(C(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000033010326 557320912 /nfs/dbraw/zinc/32/09/12/557320912.db2.gz HKIFVQURVJELEW-UHFFFAOYSA-N -1 0 443.507 3.529 50 30 IHEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(F)c1 ZINC000102748221 557378868 /nfs/dbraw/zinc/37/88/68/557378868.db2.gz JPQCKICCFWDLBX-HVESIFNPSA-N -1 0 443.431 3.760 50 30 IHEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000102750076 557379199 /nfs/dbraw/zinc/37/91/99/557379199.db2.gz STNUTQNASPGGRB-IBOXJLQUSA-N -1 0 443.506 3.552 50 30 IHEARM O=C1C(=O)N(CCO)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102801014 557390565 /nfs/dbraw/zinc/39/05/65/557390565.db2.gz NHKFNOLACNFJNN-IBOXJLQUSA-N -1 0 436.689 3.517 50 30 IHEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102887002 557409639 /nfs/dbraw/zinc/40/96/39/557409639.db2.gz ZHOKZSISARBYMS-NHFXJNLRSA-N -1 0 438.436 3.918 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001450495 568818102 /nfs/dbraw/zinc/81/81/02/568818102.db2.gz BPFHSQWPXXLMDV-LJQANCHMSA-N -1 0 435.392 3.683 50 30 IHEARM C=CCSc1ccccc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC000014867777 568827447 /nfs/dbraw/zinc/82/74/47/568827447.db2.gz DTGRTTXKJPPUDL-UHFFFAOYSA-N -1 0 440.612 3.796 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(Br)cc2)s1 ZINC000001167624 568838122 /nfs/dbraw/zinc/83/81/22/568838122.db2.gz WBXGRUZNBGCYCI-CQSZACIVSA-N -1 0 446.282 3.985 50 30 IHEARM COc1ccc(-c2nc(SCC(=O)Nc3ccc(Cl)cc3)[n-]c(=O)c2C#N)cc1 ZINC000006458992 568908199 /nfs/dbraw/zinc/90/81/99/568908199.db2.gz WSVWGEUXNKOVLR-UHFFFAOYSA-N -1 0 426.885 3.701 50 30 IHEARM COc1ccc(Oc2ccc(S(=O)(=O)[N-]c3ncn(-c4ccc(C#N)cc4)n3)cc2)cc1 ZINC000089453840 568925312 /nfs/dbraw/zinc/92/53/12/568925312.db2.gz BKUQTDUPJUBIFR-UHFFFAOYSA-N -1 0 447.476 3.741 50 30 IHEARM CCOC(=O)c1ccc(-c2ccc(/C=C/c3[n-]c(=O)c(C#N)c(COC)c3[N+](=O)[O-])o2)cc1 ZINC000008400813 569289663 /nfs/dbraw/zinc/28/96/63/569289663.db2.gz JHRSDCPGNCQIHR-CSKARUKUSA-N -1 0 449.419 3.908 50 30 IHEARM CCCCn1c(=O)[nH]c([O-])c(C(=O)C=Cc2cn(Cc3ccccc3)c3ccccc23)c1=O ZINC000009347761 569524316 /nfs/dbraw/zinc/52/43/16/569524316.db2.gz LKEWOVZKQVQMGF-BUHFOSPRSA-N -1 0 443.503 3.941 50 30 IHEARM COc1cccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nnc(SC)s2)c1 ZINC000009446666 569535921 /nfs/dbraw/zinc/53/59/21/569535921.db2.gz OOHYCPFCUWIZOQ-OAHLLOKOSA-N -1 0 443.506 3.953 50 30 IHEARM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC ZINC000009991405 569576874 /nfs/dbraw/zinc/57/68/74/569576874.db2.gz SWEBWCGHJTXKEF-SFHVURJKSA-N -1 0 437.477 3.647 50 30 IHEARM C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2c3ccccc3n(Cc3ccccc3)c2C(=O)[O-])CC1 ZINC000036365852 518604082 /nfs/dbraw/zinc/60/40/82/518604082.db2.gz RDDTZOANTLGCBE-QHCPKHFHSA-N -1 0 447.535 3.707 50 30 IHEARM C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(Cc3ccccc3)c3ccc(C(=O)[O-])cc23)CC1 ZINC000036357972 518604119 /nfs/dbraw/zinc/60/41/19/518604119.db2.gz OZGQVRCQTFOXGV-XMMPIXPASA-N -1 0 447.535 3.707 50 30 IHEARM CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000012469334 520632602 /nfs/dbraw/zinc/63/26/02/520632602.db2.gz CXDUGZYOGIVLKU-MFOYZWKCSA-N -1 0 425.422 3.807 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000013570543 523565504 /nfs/dbraw/zinc/56/55/04/523565504.db2.gz BRZIYNQIZLMQKJ-FQEVSTJZSA-N -1 0 449.419 3.991 50 30 IHEARM Cc1nn(CC(F)(F)F)c(C)c1CC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000095450009 526272042 /nfs/dbraw/zinc/27/20/42/526272042.db2.gz SSLQQQASRIDDCM-UHFFFAOYSA-N -1 0 427.807 3.743 50 30 IHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1 ZINC000009466727 526426330 /nfs/dbraw/zinc/42/63/30/526426330.db2.gz LRDVTANBMXOFDJ-GOSISDBHSA-N -1 0 443.488 3.733 50 30 IHEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000001153669 555657411 /nfs/dbraw/zinc/65/74/11/555657411.db2.gz HLMZHMFBDWDLBO-KRWDZBQOSA-N -1 0 436.811 3.821 50 30 IHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000016977410 556652034 /nfs/dbraw/zinc/65/20/34/556652034.db2.gz QBVYKEKHCGXROM-SRZZPIQSSA-N -1 0 430.486 3.533 50 30 IHEARM COc1cc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)c([N+](=O)[O-])cc1OC ZINC000252641280 556693467 /nfs/dbraw/zinc/69/34/67/556693467.db2.gz ZAYYQDUDONCHGU-FAVBVAMLSA-N -1 0 443.437 3.544 50 30 IHEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000002889032 557135210 /nfs/dbraw/zinc/13/52/10/557135210.db2.gz OJOZXRPKVJYYHJ-XNTDXEJSSA-N -1 0 445.244 3.819 50 30 IHEARM CCOc1ccc(C([O-])=CC(=O)C(=O)Nc2ccc(I)cc2)cc1 ZINC000101355182 557275340 /nfs/dbraw/zinc/27/53/40/557275340.db2.gz KFPUAIMPGJMMIS-BOPFTXTBSA-N -1 0 437.233 3.953 50 30 IHEARM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000102512403 557350094 /nfs/dbraw/zinc/35/00/94/557350094.db2.gz IDMOOUSEWBNUML-GHNGSUTGSA-N -1 0 444.281 3.736 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccn2)cc1F ZINC000102742888 557376690 /nfs/dbraw/zinc/37/66/90/557376690.db2.gz TVYNBVODSQBENW-SELCWUDQSA-N -1 0 439.468 3.929 50 30 IHEARM COc1ccc(OC)c([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000102750077 557379081 /nfs/dbraw/zinc/37/90/81/557379081.db2.gz STNUTQNASPGGRB-UYTDBDHRSA-N -1 0 443.506 3.552 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000102803675 557386014 /nfs/dbraw/zinc/38/60/14/557386014.db2.gz ABEHDASLHVGOOC-YDJIHCHBSA-N -1 0 449.419 3.835 50 30 IHEARM COc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4cccc([N+](=O)[O-])c4)cs3)c2=O)cc1 ZINC000100364267 557400919 /nfs/dbraw/zinc/40/09/19/557400919.db2.gz CQEVKLXGNOGLML-PTGBLXJZSA-N -1 0 436.453 3.918 50 30 IHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1 ZINC000102883196 557408798 /nfs/dbraw/zinc/40/87/98/557408798.db2.gz WBWHEVSYFGHFLO-GHNGSUTGSA-N -1 0 430.298 3.826 50 30 IHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@@H]1c1cccc(Br)c1 ZINC000102930032 557413577 /nfs/dbraw/zinc/41/35/77/557413577.db2.gz SJMQKRNPZCWTMQ-GHNGSUTGSA-N -1 0 446.297 3.526 50 30 IHEARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N ZINC000033595715 557416156 /nfs/dbraw/zinc/41/61/56/557416156.db2.gz FLTLRSVRHUSDDN-HMAPJEAMSA-N -1 0 439.471 3.997 50 30 IHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)cc(OCC)c1OC ZINC000016193650 557470583 /nfs/dbraw/zinc/47/05/83/557470583.db2.gz SWWMGHFYADPIJW-WOJGMQOQSA-N -1 0 440.496 3.793 50 30 IHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc2c(c1)OCCO2 ZINC000009124038 562967377 /nfs/dbraw/zinc/96/73/77/562967377.db2.gz PJHWKXCJFRNXOK-SFHVURJKSA-N -1 0 438.436 3.836 50 30 IHEARM C#CCOc1ccc(/C=C2\SC(=S)N(c3ccccc3C(=O)[O-])C2=O)cc1OC ZINC000002192951 568834716 /nfs/dbraw/zinc/83/47/16/568834716.db2.gz ATSPARHSDGKNBE-PDGQHHTCSA-N -1 0 425.487 3.811 50 30 IHEARM O=C(c1cc(S(=O)(=O)[N-]c2cccc(C#Cc3cccs3)c2)c[nH]1)N1CCCC1 ZINC000026537437 568862802 /nfs/dbraw/zinc/86/28/02/568862802.db2.gz SVKWSTOOXLAQJE-UHFFFAOYSA-N -1 0 425.535 3.513 50 30 IHEARM COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(OC)c1OC ZINC000006878881 569096506 /nfs/dbraw/zinc/09/65/06/569096506.db2.gz UGFOHJQHNUTABP-NAXWDIBWSA-N -1 0 428.466 3.644 50 30 IHEARM COC(=O)C[C@@H](c1cccnc1)c1c2c(ccc1O)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000524730837 569126219 /nfs/dbraw/zinc/12/62/19/569126219.db2.gz YYVVDFJGEUOZAV-SOFYTKRASA-N -1 0 445.427 3.827 50 30 biogenic IHEARM CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000027571677 569273713 /nfs/dbraw/zinc/27/37/13/569273713.db2.gz SAMNQULNVYNKIF-NRFANRHFSA-N -1 0 439.464 3.537 50 30 IHEARM CCOC(=O)c1ccc(Br)c(S(=O)(=O)[N-]c2ccc(C#N)c(Cl)c2)c1 ZINC000095447972 569367480 /nfs/dbraw/zinc/36/74/80/569367480.db2.gz FCZVLZAGAFKQKQ-UHFFFAOYSA-N -1 0 443.706 3.952 50 30 IHEARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000059534727 569461790 /nfs/dbraw/zinc/46/17/90/569461790.db2.gz AIJJHRGWJBPCMK-NVMNQCDNSA-N -1 0 448.504 3.899 50 30 IHEARM COCCN1C(=O)/C(=C/c2cn(CC(=O)[O-])c3ccccc23)S/C1=N\c1ccccc1 ZINC000008756583 569474063 /nfs/dbraw/zinc/47/40/63/569474063.db2.gz DMIOSRVUTGTVFJ-AXBKCQHESA-N -1 0 435.505 3.976 50 30 IHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccco2)nc1C ZINC000008779352 569475535 /nfs/dbraw/zinc/47/55/35/569475535.db2.gz GWQIPNFIHJZACH-HNNXBMFYSA-N -1 0 442.449 3.906 50 30 IHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009174049 569509647 /nfs/dbraw/zinc/50/96/47/569509647.db2.gz GIQMWQAOWAYPCM-LYHOESIGSA-N -1 0 444.827 3.535 50 30 IHEARM CCOC(=O)N1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)CC(C)C)ccc3n2)CC1 ZINC000033010368 520962345 /nfs/dbraw/zinc/96/23/45/520962345.db2.gz SHVNGQLWZQYULF-UHFFFAOYSA-N -1 0 428.489 3.846 50 30 IHEARM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000095201966 522882535 /nfs/dbraw/zinc/88/25/35/522882535.db2.gz VRJLBKZUTZGPAS-RNODOKPDSA-N -1 0 440.477 3.897 50 30 IHEARM O=C([O-])C[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(c2ccccc2)C1=O ZINC000012376745 527631249 /nfs/dbraw/zinc/63/12/49/527631249.db2.gz TUYSAMYDJRRLGP-CTFZSEFBSA-N -1 0 432.299 3.762 50 30 IHEARM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000002972178 556152524 /nfs/dbraw/zinc/15/25/24/556152524.db2.gz HASFEJOLNZLCAP-SDNWHVSQSA-N -1 0 431.300 3.837 50 30 IHEARM CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(O[C@H](C)C(=O)[O-])c(OC)c3)S2)cc1 ZINC000008395994 556163055 /nfs/dbraw/zinc/16/30/55/556163055.db2.gz CYAXVWMHSZMSEM-CQLSMYGBSA-N -1 0 442.493 3.837 50 30 IHEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(OCc3cccc4ccccc43)cc2)NC1=O ZINC000016115383 556583920 /nfs/dbraw/zinc/58/39/20/556583920.db2.gz LAOVFDAOEUMTBO-FINLKQIMSA-N -1 0 433.489 3.815 50 30 IHEARM N#CC1(C(=O)[O-])CN(CCc2ccc(Cl)cc2)CN(CCc2ccc(Cl)cc2)C1 ZINC000019324771 556736443 /nfs/dbraw/zinc/73/64/43/556736443.db2.gz GZLPSGOORXZCML-UHFFFAOYSA-N -1 0 432.351 3.948 50 30 IHEARM CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC#N)cc3)C2=O)c1 ZINC000096557995 556833826 /nfs/dbraw/zinc/83/38/26/556833826.db2.gz TUNHBLKFHRMTRU-AQTBWJFISA-N -1 0 435.436 3.893 50 30 IHEARM O=c1c(N=Nc2cccc([N+](=O)[O-])c2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000100006018 557236929 /nfs/dbraw/zinc/23/69/29/557236929.db2.gz OTODSMBPTYBMFS-BSYVCWPDSA-N -1 0 430.380 3.722 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102502147 557338645 /nfs/dbraw/zinc/33/86/45/557338645.db2.gz XYKYAEGUPKGAPG-YDJIHCHBSA-N -1 0 438.436 3.662 50 30 IHEARM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000102512412 557350337 /nfs/dbraw/zinc/35/03/37/557350337.db2.gz IDMOOUSEWBNUML-SELCWUDQSA-N -1 0 444.281 3.736 50 30 IHEARM COc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000102702122 557365708 /nfs/dbraw/zinc/36/57/08/557365708.db2.gz HXIJDILNMOHWEP-HVESIFNPSA-N -1 0 426.450 3.688 50 30 IHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccco2)nc1C ZINC000102702033 557365744 /nfs/dbraw/zinc/36/57/44/557365744.db2.gz FVQGAQNUMSHBFL-MRPLLJTBSA-N -1 0 444.490 3.909 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(O)c2)cc1Cl ZINC000102714104 557374487 /nfs/dbraw/zinc/37/44/87/557374487.db2.gz ZDTNNXVZXVNWJR-WOOAAIBNSA-N -1 0 440.839 3.977 50 30 IHEARM COc1cc(/C=C2\SC(=Nc3ccc(F)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000252627723 568919870 /nfs/dbraw/zinc/91/98/70/568919870.db2.gz SAFOJKMWXHIUDH-BXQYWKRASA-N -1 0 430.457 3.920 50 30 IHEARM Cc1c(Br)c(C)n([N-]C(=O)c2csc(-c3ccccc3)n2)c(=O)c1C#N ZINC000328594380 569317547 /nfs/dbraw/zinc/31/75/47/569317547.db2.gz GRMWINMHQRGXHQ-UHFFFAOYSA-N -1 0 429.299 3.991 50 30 IHEARM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@H]2c2ccc(Br)cc2)cc1 ZINC000002501952 569406115 /nfs/dbraw/zinc/40/61/15/569406115.db2.gz HFXRBBLBOOGOJX-SFHVURJKSA-N -1 0 444.281 3.811 50 30 IHEARM N#Cc1cccc(S(=O)(=O)Nc2cc([O-])c(Br)cc2Br)c1 ZINC000225697953 569407146 /nfs/dbraw/zinc/40/71/46/569407146.db2.gz UWBKYPNLGSORJT-UHFFFAOYSA-N -1 0 432.093 3.590 50 30 IHEARM C[C@@H](Sc1nc(-c2ccco2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(Br)cc1 ZINC000031773928 569457380 /nfs/dbraw/zinc/45/73/80/569457380.db2.gz IHBXADGEIHCRDA-SNVBAGLBSA-N -1 0 445.298 3.783 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000008739109 569472795 /nfs/dbraw/zinc/47/27/95/569472795.db2.gz FYXLOQMDGWDNBG-FQEVSTJZSA-N -1 0 449.419 3.991 50 30 IHEARM C=CCOc1ccc(C2=NO[C@@](CC(=O)[O-])(C(=O)Nc3ccc(C)cc3C)C2)cc1OC ZINC000013591652 519030108 /nfs/dbraw/zinc/03/01/08/519030108.db2.gz TWVOZZXXZTZOFW-DEOSSOPVSA-N -1 0 438.480 3.853 50 30 IHEARM COc1cc(Br)c(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2c2ccco2)cc1OC ZINC000071837450 522024953 /nfs/dbraw/zinc/02/49/53/522024953.db2.gz WYLNBIOOEGYBDG-ZJUUUORDSA-N -1 0 430.276 3.508 50 30 IHEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cccc([N+](=O)[O-])c4)c3=O)n2)cc1 ZINC000100005401 523164843 /nfs/dbraw/zinc/16/48/43/523164843.db2.gz PTLOFIJDWHWTPK-PTGBLXJZSA-N -1 0 436.453 3.918 50 30 IHEARM COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)cc1 ZINC000100669998 523540208 /nfs/dbraw/zinc/54/02/08/523540208.db2.gz FOLNWHHWCUUGDL-OUKQBFOZSA-N -1 0 427.482 3.909 50 30 IHEARM COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000008914700 525391932 /nfs/dbraw/zinc/39/19/32/525391932.db2.gz KNHTVKFAZOVBHJ-SFHVURJKSA-N -1 0 426.450 3.845 50 30 IHEARM O=C([O-])c1cccc(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)c1 ZINC000013014513 526392427 /nfs/dbraw/zinc/39/24/27/526392427.db2.gz NYHRCQDHUKKCOK-LKUDQCMESA-N -1 0 432.457 3.755 50 30 IHEARM Cc1[n-]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000108250528 527573041 /nfs/dbraw/zinc/57/30/41/527573041.db2.gz FETZLKRMMSTJRD-PXNSSMCTSA-N -1 0 429.505 3.767 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000102927100 527579317 /nfs/dbraw/zinc/57/93/17/527579317.db2.gz ZHIYJWZUJFXXRQ-YDJIHCHBSA-N -1 0 438.436 3.662 50 30 IHEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000019368543 527590726 /nfs/dbraw/zinc/59/07/26/527590726.db2.gz FXUVVMQGRSFRQR-QGZVFWFLSA-N -1 0 430.254 3.502 50 30 IHEARM O=C([O-])[C@@H](Cc1ccccc1)NC(=NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000006133855 556076724 /nfs/dbraw/zinc/07/67/24/556076724.db2.gz ACNOQWFJWUOXNM-HXUWFJFHSA-N -1 0 442.924 3.761 50 30 IHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009123728 556248221 /nfs/dbraw/zinc/24/82/21/556248221.db2.gz AOCLUJODJFGZMW-INIZCTEOSA-N -1 0 425.397 3.973 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccco2)nc1C ZINC000009301883 556275777 /nfs/dbraw/zinc/27/57/77/556275777.db2.gz NFHRMUIDZHDANV-OAHLLOKOSA-N -1 0 442.424 3.753 50 30 IHEARM CCOC(=O)N=c1[n-]nc(SCC(=O)Nc2ccc(Br)c(C)c2)s1 ZINC000032891702 556519526 /nfs/dbraw/zinc/51/95/26/556519526.db2.gz BRTJTTGXDOUSNP-UHFFFAOYSA-N -1 0 431.337 3.922 50 30 IHEARM COc1cc([N+](=O)[O-])ccc1N=Nc1c(C)[n-]n(-c2nc(-c3ccccc3)cs2)c1=O ZINC000101497869 557293232 /nfs/dbraw/zinc/29/32/32/557293232.db2.gz JXCVHPDWSHCSOK-PTGBLXJZSA-N -1 0 436.453 3.918 50 30 IHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000102071753 557298318 /nfs/dbraw/zinc/29/83/18/557298318.db2.gz FMCMZHJTXJQQCN-IHPCNDPISA-N -1 0 429.505 3.558 50 30 IHEARM CCOC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102436751 557322565 /nfs/dbraw/zinc/32/25/65/557322565.db2.gz JEISALBHELUSEQ-DAMBIUFKSA-N -1 0 447.241 3.820 50 30 IHEARM COc1cccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nnc(SC)s2)c1 ZINC000102575940 557355234 /nfs/dbraw/zinc/35/52/34/557355234.db2.gz HWEKCCPRFIEBFX-IBOXJLQUSA-N -1 0 439.518 3.895 50 30 IHEARM CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000102609056 557360636 /nfs/dbraw/zinc/36/06/36/557360636.db2.gz UEUQXYKBMHUSOI-MOBKVPTQSA-N -1 0 436.508 3.819 50 30 IHEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccccn1 ZINC000102736131 557373158 /nfs/dbraw/zinc/37/31/58/557373158.db2.gz XZQLBTUCBPJWBF-IBOXJLQUSA-N -1 0 442.884 3.530 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1OC ZINC000102804657 557386497 /nfs/dbraw/zinc/38/64/97/557386497.db2.gz IIEYQBNZAKPWSI-YDJIHCHBSA-N -1 0 438.411 3.766 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccco2)nc1C ZINC000102874066 557396252 /nfs/dbraw/zinc/39/62/52/557396252.db2.gz JSLREFXXMRKAOK-DPEHCCBOSA-N -1 0 442.424 3.597 50 30 IHEARM COc1ccccc1N=Nc1c(C)[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1=O ZINC000100296363 557398557 /nfs/dbraw/zinc/39/85/57/557398557.db2.gz UGDMZERNVABDGD-PTGBLXJZSA-N -1 0 436.453 3.918 50 30 IHEARM O=C([O-])c1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 ZINC000044859211 557538581 /nfs/dbraw/zinc/53/85/81/557538581.db2.gz PQWMRXJARVVIMX-NRFANRHFSA-N -1 0 428.448 3.856 50 30 IHEARM COc1c2ccoc2c(OC)c2c1C([O-])=C[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)O2 ZINC000001745913 568903322 /nfs/dbraw/zinc/90/33/22/568903322.db2.gz YOOBVPCHJTZLKY-CYBMUJFWSA-N -1 0 432.244 3.937 50 30 biogenic IHEARM COc1ccc(N=C2S/C(=C/c3ccc(O[C@@H](C)C(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000252619631 569198441 /nfs/dbraw/zinc/19/84/41/569198441.db2.gz LRLKXDRTPVRNAY-DKYLJBHKSA-N -1 0 442.493 3.790 50 30 IHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008738873 569472689 /nfs/dbraw/zinc/47/26/89/569472689.db2.gz MBGYNYIJJAGGID-LJQANCHMSA-N -1 0 436.395 3.692 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1OC ZINC000009185643 569510128 /nfs/dbraw/zinc/51/01/28/569510128.db2.gz ATOISKIURNCVIY-HXUWFJFHSA-N -1 0 438.411 3.922 50 30 IHEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009370836 569526844 /nfs/dbraw/zinc/52/68/44/569526844.db2.gz UYULVZRTPRVLFC-IBGZPJMESA-N -1 0 446.375 3.681 50 30 IHEARM C=CCOC(=O)NCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000015722152 518975453 /nfs/dbraw/zinc/97/54/53/518975453.db2.gz RXLIOYNXBHZZBI-OAQYLSRUSA-N -1 0 438.480 3.671 50 30 IHEARM CCCCCCCc1c([O-])nc(SCCN2CCOCC2)n(-c2ccccc2)c1=O ZINC000100670294 520070211 /nfs/dbraw/zinc/07/02/11/520070211.db2.gz BKTJLAPGOSVEDD-UHFFFAOYSA-N -1 0 431.602 3.875 50 30 IHEARM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000095201965 522882473 /nfs/dbraw/zinc/88/24/73/522882473.db2.gz VRJLBKZUTZGPAS-RBZFPXEDSA-N -1 0 440.477 3.897 50 30 IHEARM Cc1ccc(Br)cc1S(=O)(=O)[N-]C(=O)CCc1ccc2c(c1)OCO2 ZINC000058405742 525988058 /nfs/dbraw/zinc/98/80/58/525988058.db2.gz WMQWANYTXCFMDL-UHFFFAOYSA-N -1 0 426.288 3.764 50 30 IHEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000002919461 556148866 /nfs/dbraw/zinc/14/88/66/556148866.db2.gz IQJRGXRLYDKUSI-LFIBNONCSA-N -1 0 428.897 3.745 50 30 IHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccco2)nc1C ZINC000009333861 556283111 /nfs/dbraw/zinc/28/31/11/556283111.db2.gz ZGXREWNPPLHHFW-CQSZACIVSA-N -1 0 428.422 3.597 50 30 IHEARM COc1ccc(OC)c([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000013732060 556720725 /nfs/dbraw/zinc/72/07/25/556720725.db2.gz WUZFGOKHFGHUTR-INIZCTEOSA-N -1 0 443.506 3.708 50 30 IHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019792832 556915700 /nfs/dbraw/zinc/91/57/00/556915700.db2.gz DMLBINWMTHIKHN-SFHVURJKSA-N -1 0 444.827 3.691 50 30 IHEARM COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1[O-] ZINC000020154656 556993346 /nfs/dbraw/zinc/99/33/46/556993346.db2.gz LSWJESNJJRTTFY-BXUZGUMPSA-N -1 0 442.855 3.967 50 30 IHEARM CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)[N-]c2ccc(C#N)cc2)s1 ZINC000033306443 557084973 /nfs/dbraw/zinc/08/49/73/557084973.db2.gz KXWAEFOPCJFIJK-VQHVLOKHSA-N -1 0 428.495 3.846 50 30 IHEARM CCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(OC)c2)S/C1=N/c1ccc(F)cc1 ZINC000101616629 557291354 /nfs/dbraw/zinc/29/13/54/557291354.db2.gz JWRWQSQZTWDVIZ-NWJIYFRJSA-N -1 0 430.457 3.922 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccco2)s1 ZINC000102369201 557318749 /nfs/dbraw/zinc/31/87/49/557318749.db2.gz QRYHHINVONSPHK-HVESIFNPSA-N -1 0 425.466 3.853 50 30 IHEARM COc1cccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nnc(SC)s2)c1 ZINC000102575947 557355178 /nfs/dbraw/zinc/35/51/78/557355178.db2.gz HWEKCCPRFIEBFX-UYTDBDHRSA-N -1 0 439.518 3.895 50 30 IHEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000102576613 557355215 /nfs/dbraw/zinc/35/52/15/557355215.db2.gz VXSPBJODGUDQTG-DPEHCCBOSA-N -1 0 443.506 3.878 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C)cc2)s1 ZINC000102598609 557357511 /nfs/dbraw/zinc/35/75/11/557357511.db2.gz HFYNWYMARQHYQQ-LFVOPCPISA-N -1 0 449.488 3.552 50 30 IHEARM CCOc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)c1 ZINC000102618752 557359614 /nfs/dbraw/zinc/35/96/14/557359614.db2.gz XKWDIZVMNVLSEY-IDTYTIONSA-N -1 0 443.506 3.878 50 30 IHEARM COc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)c1OC ZINC000102738732 557380150 /nfs/dbraw/zinc/38/01/50/557380150.db2.gz JBSMWQMBAUELQT-IDTYTIONSA-N -1 0 443.506 3.552 50 30 IHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102803811 557385916 /nfs/dbraw/zinc/38/59/16/557385916.db2.gz YTEWGZZRLYDOOD-YDJIHCHBSA-N -1 0 438.411 3.766 50 30 IHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccccc2)nc1C ZINC000102882004 557408022 /nfs/dbraw/zinc/40/80/22/557408022.db2.gz UGSHFDRODWZOQF-IBOXJLQUSA-N -1 0 438.461 3.848 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(Br)cc2)s1 ZINC000001167623 568838164 /nfs/dbraw/zinc/83/81/64/568838164.db2.gz WBXGRUZNBGCYCI-AWEZNQCLSA-N -1 0 446.282 3.985 50 30 IHEARM C=CCCOc1cccc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[n-]2)c1 ZINC000034765893 568867198 /nfs/dbraw/zinc/86/71/98/568867198.db2.gz ZQYGQVAQSQXAPM-UHFFFAOYSA-N -1 0 432.524 3.881 50 30 IHEARM COc1ccc(N=C2S/C(=C\c3ccc(O[C@H](C)C(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000252619632 569198363 /nfs/dbraw/zinc/19/83/63/569198363.db2.gz LRLKXDRTPVRNAY-DOUYSQDZSA-N -1 0 442.493 3.790 50 30 IHEARM COc1cc(/C=C2/SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)c([N+](=O)[O-])cc1OC ZINC000252641281 569209373 /nfs/dbraw/zinc/20/93/73/569209373.db2.gz ZAYYQDUDONCHGU-RKYUBVMISA-N -1 0 443.437 3.544 50 30 IHEARM C=CCNC(=O)c1ccc(Cn2c(=O)c3cc(Br)ccc3[n-]c2=S)cc1 ZINC000002973621 569213003 /nfs/dbraw/zinc/21/30/03/569213003.db2.gz OXKNQAODQKUSMC-UHFFFAOYSA-N -1 0 430.327 3.786 50 30 IHEARM O=C(NCCc1nc2ccccc2o1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1O ZINC000328596556 569318012 /nfs/dbraw/zinc/31/80/12/569318012.db2.gz BRSUKDHQYSMXAI-UHFFFAOYSA-N -1 0 443.506 3.943 50 30 IHEARM Cc1ccc(-c2nc(SCCCN3C(=O)c4ccccc4C3=O)[n-]c(=O)c2C#N)cc1 ZINC000009042115 569497682 /nfs/dbraw/zinc/49/76/82/569497682.db2.gz XNWITPUPYOBGMM-UHFFFAOYSA-N -1 0 430.489 3.808 50 30 IHEARM N#Cc1c(=O)[n-]c(SCCCCN2C(=O)c3ccccc3C2=O)nc1-c1ccccc1 ZINC000009042081 569497704 /nfs/dbraw/zinc/49/77/04/569497704.db2.gz VATKABPGSOIFIK-UHFFFAOYSA-N -1 0 430.489 3.889 50 30 IHEARM O=C1C(=O)N(c2ccccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009370835 569526827 /nfs/dbraw/zinc/52/68/27/569526827.db2.gz UYULVZRTPRVLFC-LJQANCHMSA-N -1 0 446.375 3.681 50 30 IHEARM C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2cn(Cc3ccccc3)c3cc(C(=O)[O-])ccc23)CC1 ZINC000036359568 518606311 /nfs/dbraw/zinc/60/63/11/518606311.db2.gz SXJANFRLHIJOEQ-DEOSSOPVSA-N -1 0 447.535 3.707 50 30 IHEARM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000095201968 522885525 /nfs/dbraw/zinc/88/55/25/522885525.db2.gz VRJLBKZUTZGPAS-ZUOKHONESA-N -1 0 440.477 3.897 50 30 IHEARM CN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc(Br)cc2)O3)CC1 ZINC000020519015 523909318 /nfs/dbraw/zinc/90/93/18/523909318.db2.gz GVNFJEJUECQBFG-UNOMPAQXSA-N -1 0 429.314 3.518 50 30 IHEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccccn1 ZINC000013685670 524193380 /nfs/dbraw/zinc/19/33/80/524193380.db2.gz XKSUUGCAQZRGOQ-INIZCTEOSA-N -1 0 442.884 3.686 50 30 IHEARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=S)NC[C@H]2CCCO2)ccc1C ZINC000013598449 524642555 /nfs/dbraw/zinc/64/25/55/524642555.db2.gz ROLULHMMOUMWLO-MRXNPFEDSA-N -1 0 435.571 3.681 50 30 IHEARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1 ZINC000012360162 526304700 /nfs/dbraw/zinc/30/47/00/526304700.db2.gz MZQZMUHLRDVZLZ-QHCPKHFHSA-N -1 0 430.504 3.640 50 30 IHEARM CCOc1cc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)ccc1O ZINC000008743931 556208519 /nfs/dbraw/zinc/20/85/19/556208519.db2.gz OQCJTNWVCDFNLX-KRWDZBQOSA-N -1 0 441.440 3.564 50 30 IHEARM Cc1ccc(N2C(=O)C(=CNc3ccc(Br)cc3C)C(=O)[N-]C2=S)cc1 ZINC000009311499 556279678 /nfs/dbraw/zinc/27/96/78/556279678.db2.gz CMLWHOKKIBHSRO-SBUZPKSBSA-N -1 0 430.327 3.832 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000009339527 556283163 /nfs/dbraw/zinc/28/31/63/556283163.db2.gz QIRNGAHRJFVIBI-KRWDZBQOSA-N -1 0 436.449 3.846 50 30 IHEARM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc([N+](=O)[O-])c1[O-] ZINC000019631452 556832573 /nfs/dbraw/zinc/83/25/73/556832573.db2.gz ZIQMAORRANWURA-CZUORRHYSA-N -1 0 440.427 3.843 50 30 IHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000019794362 556915930 /nfs/dbraw/zinc/91/59/30/556915930.db2.gz FBJZPWFYXWMMRZ-SFHVURJKSA-N -1 0 444.827 3.691 50 30 IHEARM CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000020081297 556978640 /nfs/dbraw/zinc/97/86/40/556978640.db2.gz IOYWRQOSIVCNPK-JOCHJYFZSA-N -1 0 436.508 3.976 50 30 IHEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2cccnc2)C1=C([O-])c1ccc(Br)cc1 ZINC000101062670 557219299 /nfs/dbraw/zinc/21/92/99/557219299.db2.gz RMSYSIHUMRZURI-GHNGSUTGSA-N -1 0 436.265 3.865 50 30 IHEARM O=c1c(N=Nc2ccc([N+](=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000100532603 557263661 /nfs/dbraw/zinc/26/36/61/557263661.db2.gz PQMSMARGEBMBNK-ATJXCDBQSA-N -1 0 430.380 3.722 50 30 IHEARM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000102499976 557337141 /nfs/dbraw/zinc/33/71/41/557337141.db2.gz QWDKZJPPBVCERK-WOOAAIBNSA-N -1 0 429.856 3.635 50 30 IHEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nc(C)c(C)s2)[C@H]1c1cccnc1 ZINC000102736007 557373363 /nfs/dbraw/zinc/37/33/63/557373363.db2.gz AJPSSKNTPHJDLA-GHNGSUTGSA-N -1 0 439.468 3.929 50 30 IHEARM COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102803540 557385549 /nfs/dbraw/zinc/38/55/49/557385549.db2.gz NGZCRZJDNXZSLF-GHNGSUTGSA-N -1 0 426.450 3.688 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000102805459 557386807 /nfs/dbraw/zinc/38/68/07/557386807.db2.gz DIQXLDUUXWGCHI-NHFXJNLRSA-N -1 0 449.419 3.835 50 30 IHEARM C=CCOc1ccc(/C=C2\SC(=S)N([N-]S(=O)(=O)c3ccc(C)cc3)C2=O)cc1 ZINC000002343688 562927068 /nfs/dbraw/zinc/92/70/68/562927068.db2.gz FQUXGTRQWSCZGS-AQTBWJFISA-N -1 0 446.575 3.655 50 30 IHEARM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000014011147 568824489 /nfs/dbraw/zinc/82/44/89/568824489.db2.gz IFKJTIOFFICHQU-YBEGLDIGSA-N -1 0 426.856 3.888 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccccc2)nc1C ZINC000001481231 568825177 /nfs/dbraw/zinc/82/51/77/568825177.db2.gz LVDGGUQLFRVYNF-MRXNPFEDSA-N -1 0 438.461 3.922 50 30 IHEARM C=CCS(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(C)cc2Br)c1 ZINC000028241593 568864438 /nfs/dbraw/zinc/86/44/38/568864438.db2.gz XUANTCIWMYTHPA-UHFFFAOYSA-N -1 0 444.372 3.826 50 30 IHEARM CC[C@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1cc(C)on1 ZINC000002104909 569180243 /nfs/dbraw/zinc/18/02/43/569180243.db2.gz WRDITJXQEJDYMS-HNNXBMFYSA-N -1 0 425.470 3.535 50 30 IHEARM O=C([O-])C[C@@H](c1cccnc1)c1c2c(ccc1O)C(=O)/C(=C/c1ccc3c(c1)OCCO3)O2 ZINC000253402188 569264953 /nfs/dbraw/zinc/26/49/53/569264953.db2.gz GCYGIKPBJWPCAY-QREGZJMFSA-N -1 0 445.427 3.781 50 30 biogenic IHEARM CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000027571680 569273716 /nfs/dbraw/zinc/27/37/16/569273716.db2.gz SAMNQULNVYNKIF-OAQYLSRUSA-N -1 0 439.464 3.537 50 30 IHEARM N#CC(=C([O-])c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2s1 ZINC000003216674 569441851 /nfs/dbraw/zinc/44/18/51/569441851.db2.gz QYUVLJZMJVOTOZ-KRWDZBQOSA-N -1 0 425.535 3.961 50 30 IHEARM COC(=O)C[C@@H](c1ccc(OCCn2cccn2)cc1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217672470 569451512 /nfs/dbraw/zinc/45/15/12/569451512.db2.gz MONIRTRCGFLYQT-FQEVSTJZSA-N -1 0 446.459 3.500 50 30 biogenic IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(C)o2)nc1C ZINC000008779319 569475523 /nfs/dbraw/zinc/47/55/23/569475523.db2.gz SOGHIZJPTIQSSM-CQSZACIVSA-N -1 0 444.490 3.984 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cccs2)nc1C ZINC000013163177 522420799 /nfs/dbraw/zinc/42/07/99/522420799.db2.gz GTOVRBJSKUYDAZ-CQSZACIVSA-N -1 0 444.490 3.984 50 30 IHEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000019368541 527589651 /nfs/dbraw/zinc/58/96/51/527589651.db2.gz FXUVVMQGRSFRQR-KRWDZBQOSA-N -1 0 430.254 3.502 50 30 IHEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccco1 ZINC000001152938 555657240 /nfs/dbraw/zinc/65/72/40/555657240.db2.gz DMEQZSLEFVLRPU-HNNXBMFYSA-N -1 0 426.226 3.615 50 30 IHEARM O=c1c(N=Nc2ccccc2[N+](=O)[O-])c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000008398139 556164734 /nfs/dbraw/zinc/16/47/34/556164734.db2.gz QLILZODLCSZAQK-ATJXCDBQSA-N -1 0 430.380 3.722 50 30 IHEARM COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000013880894 556325936 /nfs/dbraw/zinc/32/59/36/556325936.db2.gz SAFOJKMWXHIUDH-PMFBMTDWSA-N -1 0 430.457 3.920 50 30 IHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000004326011 556328759 /nfs/dbraw/zinc/32/87/59/556328759.db2.gz VHPFJRJCFFRMJJ-FQEVSTJZSA-N -1 0 448.431 3.561 50 30 IHEARM COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)c1 ZINC000100670001 556642208 /nfs/dbraw/zinc/64/22/08/556642208.db2.gz ABHBFRWEFQZMLB-VAWYXSNFSA-N -1 0 427.482 3.909 50 30 IHEARM Cc1noc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc4c(c3)OCO4)cc2)c1C ZINC000100506566 557263053 /nfs/dbraw/zinc/26/30/53/557263053.db2.gz VHTCWLXZAXZTTO-KTKRTIGZSA-N -1 0 441.465 3.629 50 30 IHEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1Br ZINC000002884025 557317178 /nfs/dbraw/zinc/31/71/78/557317178.db2.gz FJLCXQCBVUOSMC-RVDMUPIBSA-N -1 0 427.254 3.680 50 30 IHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(O)cc1 ZINC000102730378 557371275 /nfs/dbraw/zinc/37/12/75/557371275.db2.gz WBXHEVPLUILGGN-MOBKVPTQSA-N -1 0 439.508 3.804 50 30 IHEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3cccc(OC)c3)cc2)s1 ZINC000009010242 562966611 /nfs/dbraw/zinc/96/66/11/562966611.db2.gz SDWNUUVDCFOPLZ-QXMHVHEDSA-N -1 0 444.538 3.718 50 30 IHEARM CCc1ccsc1C(=O)[N-]S(=O)(=O)c1cc(OC)c(OC)cc1Br ZINC000083827797 568782633 /nfs/dbraw/zinc/78/26/33/568782633.db2.gz PURWUQAWKMBFAY-UHFFFAOYSA-N -1 0 434.333 3.784 50 30 IHEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC=c2c(C)c(C#N)c3nc4ccccc4n3c2=O)cc1 ZINC000016249479 568874861 /nfs/dbraw/zinc/87/48/61/568874861.db2.gz XRWVGQSIKLNLHP-WYMPLXKRSA-N -1 0 447.476 3.789 50 30 IHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccccc2Cl)cc1 ZINC000027571667 569273715 /nfs/dbraw/zinc/27/37/15/569273715.db2.gz SHXYBJVKOCFAQY-IBGZPJMESA-N -1 0 429.856 3.792 50 30 IHEARM CC(C)(C)C(=O)NCCc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2C#N)s1 ZINC000095466316 569370915 /nfs/dbraw/zinc/37/09/15/569370915.db2.gz PCISCEMOTUVMKU-UHFFFAOYSA-N -1 0 425.963 3.779 50 30 IHEARM COc1ccc(CCn2cc(C(=O)c3cc(Cl)ccc3[O-])cc(C#N)c2=O)cc1OC ZINC000003261290 569443244 /nfs/dbraw/zinc/44/32/44/569443244.db2.gz WZWBIFALMQKTPH-UHFFFAOYSA-N -1 0 438.867 3.570 50 30 IHEARM CCOc1cc(/C=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3[O-])C2=O)ccc1O ZINC000008871679 569480885 /nfs/dbraw/zinc/48/08/85/569480885.db2.gz NXLSOLVBASIWTE-NOZSGHIMSA-N -1 0 445.478 3.640 50 30 IHEARM O=C([O-])CSc1ccc([S@](=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-] ZINC000009580896 569548901 /nfs/dbraw/zinc/54/89/01/569548901.db2.gz WPGKJTLTRPYTTE-AREMUKBSSA-N -1 0 429.291 3.670 50 30 IHEARM O=C([O-])CSc1ccc([S@@](=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-] ZINC000009580894 569548866 /nfs/dbraw/zinc/54/88/66/569548866.db2.gz WPGKJTLTRPYTTE-SANMLTNESA-N -1 0 429.291 3.670 50 30 IHEARM COc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)ccc1OCC#N ZINC000012412834 521960064 /nfs/dbraw/zinc/96/00/64/521960064.db2.gz FLBCLFSDYMNRNR-DHDCSXOGSA-N -1 0 425.828 3.755 50 30 IHEARM COc1cc(Br)c(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2c2ccco2)cc1OC ZINC000071837449 522023869 /nfs/dbraw/zinc/02/38/69/522023869.db2.gz WYLNBIOOEGYBDG-NXEZZACHSA-N -1 0 430.276 3.508 50 30 IHEARM CC[C@H](CO)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097959330 522211259 /nfs/dbraw/zinc/21/12/59/522211259.db2.gz MDLPUWHRZYXQHV-SCSAIBSYSA-N -1 0 435.180 3.612 50 30 IHEARM COc1ccc(-c2nc(SCC(=O)N[C@@H](C)CCc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000012928852 523223481 /nfs/dbraw/zinc/22/34/81/523223481.db2.gz ZVPHOVUEZDYCMP-INIZCTEOSA-N -1 0 448.548 3.959 50 30 IHEARM CCn1cc(/C=C2/Oc3c(ccc([O-])c3CN3CCN(C)CC3)C2=O)c2cc(OC)ccc21 ZINC000020649603 523304449 /nfs/dbraw/zinc/30/44/49/523304449.db2.gz XIVHYGMAEFNNNU-ZMOGYAJESA-N -1 0 447.535 3.739 50 30 IHEARM COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)[N-]C2=S)cc1 ZINC000015227139 524383194 /nfs/dbraw/zinc/38/31/94/524383194.db2.gz YMQYNXDVXWFISZ-XDHOZWIPSA-N -1 0 429.457 3.658 50 30 IHEARM Cc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2C)cc1Cl ZINC000013423895 525972853 /nfs/dbraw/zinc/97/28/53/525972853.db2.gz VZRIYTMHFKLLOF-YZNZPZSRSA-N -1 0 431.901 3.937 50 30 IHEARM O=C([O-])COc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1 ZINC000008695537 527616991 /nfs/dbraw/zinc/61/69/91/527616991.db2.gz FUXGAHAOWIPWGO-BUVRLJJBSA-N -1 0 447.499 3.515 50 30 IHEARM O=C([O-])COc1ccccc1/C=C1\S/C(=N\c2ccc(Br)cc2)NC1=O ZINC000015015929 527620051 /nfs/dbraw/zinc/62/00/51/527620051.db2.gz GLYGFBCTTKLYGA-DHDCSXOGSA-N -1 0 433.283 3.804 50 30 IHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001153675 555657893 /nfs/dbraw/zinc/65/78/93/555657893.db2.gz FXKZDQJAWOHRKK-LJQANCHMSA-N -1 0 446.419 3.566 50 30 IHEARM CCc1ccc(N2C(=O)C(=CNc3cccc(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000009323909 556281790 /nfs/dbraw/zinc/28/17/90/556281790.db2.gz BPCJOEXJTAOLSZ-BTZNOAQDSA-N -1 0 430.327 3.778 50 30 IHEARM CCOc1ccc(/C=C2\Oc3c(ccc([O-])c3CN(CCOC)CCOC)C2=O)cc1 ZINC000013813998 556743991 /nfs/dbraw/zinc/74/39/91/556743991.db2.gz PDMQJAFERANWIW-JCMHNJIXSA-N -1 0 427.497 3.502 50 30 IHEARM C#CCOc1ccc(/C=C2/SC(=S)N(c3ccccc3C(=O)[O-])C2=O)cc1OC ZINC000033350007 557127790 /nfs/dbraw/zinc/12/77/90/557127790.db2.gz ATSPARHSDGKNBE-LDADJPATSA-N -1 0 425.487 3.811 50 30 IHEARM C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000002970706 557134468 /nfs/dbraw/zinc/13/44/68/557134468.db2.gz NVEKYJWNTMVGIP-OQLLNIDSSA-N -1 0 425.784 3.767 50 30 IHEARM COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(=S)n(CN(C)CCC#N)c2c1 ZINC000025158984 557197664 /nfs/dbraw/zinc/19/76/64/557197664.db2.gz KKNZKHIGGTZZBD-UHFFFAOYSA-N -1 0 432.527 3.576 50 30 IHEARM O=c1c(N=Nc2ccccc2[N+](=O)[O-])c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000100006012 557236934 /nfs/dbraw/zinc/23/69/34/557236934.db2.gz QLILZODLCSZAQK-BSYVCWPDSA-N -1 0 430.380 3.722 50 30 IHEARM O=c1c(N=Nc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000100006199 557237307 /nfs/dbraw/zinc/23/73/07/557237307.db2.gz SNQFCAIYQKIZND-BSYVCWPDSA-N -1 0 430.380 3.722 50 30 IHEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccccc4[N+](=O)[O-])c3=O)n2)cc1 ZINC000100341485 557257940 /nfs/dbraw/zinc/25/79/40/557257940.db2.gz MSTTYPGZSIBVFT-PTGBLXJZSA-N -1 0 436.453 3.918 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccco2)s1 ZINC000102369197 557318732 /nfs/dbraw/zinc/31/87/32/557318732.db2.gz QRYHHINVONSPHK-GROYHEBESA-N -1 0 425.466 3.853 50 30 IHEARM O=C1C(=O)N(CCO)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Br)cc1 ZINC000102570578 557354849 /nfs/dbraw/zinc/35/48/49/557354849.db2.gz YTORSKHEHFAGIP-UYTDBDHRSA-N -1 0 436.689 3.517 50 30 IHEARM CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000102576618 557355083 /nfs/dbraw/zinc/35/50/83/557355083.db2.gz VXSPBJODGUDQTG-IDTYTIONSA-N -1 0 443.506 3.878 50 30 IHEARM COc1cccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nnc(SC)s2)c1 ZINC000102593291 557357209 /nfs/dbraw/zinc/35/72/09/557357209.db2.gz MLVYLJYNNZJGEJ-DPEHCCBOSA-N -1 0 443.506 3.796 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccco2)nc1C ZINC000102874070 557396120 /nfs/dbraw/zinc/39/61/20/557396120.db2.gz JSLREFXXMRKAOK-IDTYTIONSA-N -1 0 442.424 3.597 50 30 IHEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)OCCO2)[C@@H]1C[C@@H]1c1cccc(Br)c1 ZINC000084363578 568797353 /nfs/dbraw/zinc/79/73/53/568797353.db2.gz NSXHSKPGMWKDRF-HUUCEWRRSA-N -1 0 438.299 3.669 50 30 IHEARM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000008399497 568812758 /nfs/dbraw/zinc/81/27/58/568812758.db2.gz BVXPAIYPDVNWDM-OQLLNIDSSA-N -1 0 446.887 3.884 50 30 IHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1O ZINC000009933310 568819656 /nfs/dbraw/zinc/81/96/56/568819656.db2.gz JNIJESIKHVXSJI-CPNJWEJPSA-N -1 0 436.533 3.913 50 30 IHEARM C=CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000001821430 568915738 /nfs/dbraw/zinc/91/57/38/568915738.db2.gz ULBCQYFCCOPVMQ-ATVHPVEESA-N -1 0 441.490 3.706 50 30 IHEARM CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)[N-]c2cccc(C#N)c2)c1 ZINC000065116196 569107153 /nfs/dbraw/zinc/10/71/53/569107153.db2.gz CAECXHLTQYNFHI-UHFFFAOYSA-N -1 0 440.481 3.543 50 30 IHEARM Oc1ccc2ccccc2c1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000252628906 569203720 /nfs/dbraw/zinc/20/37/20/569203720.db2.gz TUNKKUGGFVCHQO-UHFFFAOYSA-N -1 0 441.495 3.757 50 30 IHEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3CCN(C(=O)CC)CC3)cc2)c1[O-] ZINC000004121327 569459945 /nfs/dbraw/zinc/45/99/45/569459945.db2.gz IOGKRYJZFFAUFW-HZHRSRAPSA-N -1 0 426.473 3.508 50 30 IHEARM N=c1[n-]n(C(=O)c2ccncc2)c(N)c1N=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000008694847 569470100 /nfs/dbraw/zinc/47/01/00/569470100.db2.gz YWDOVJFGMWDCQV-QSLPWZOOSA-N -1 0 443.311 3.502 50 30 IHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccccc3Cl)C(=O)C(=O)N2c2ncccn2)cc1 ZINC000009128946 569505660 /nfs/dbraw/zinc/50/56/60/569505660.db2.gz UALTVYXBDOFYFX-GOSISDBHSA-N -1 0 449.850 3.700 50 30 IHEARM C#CCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)cc1OC ZINC000002024287 518321798 /nfs/dbraw/zinc/32/17/98/518321798.db2.gz GYPCPQJNOQQEHW-LJLZWOEMSA-N -1 0 439.514 3.734 50 30 IHEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1OC ZINC000012285064 519013719 /nfs/dbraw/zinc/01/37/19/519013719.db2.gz VCTKFJVWWVUMNL-GDNBJRDFSA-N -1 0 442.855 3.588 50 30 IHEARM C=CCn1c(=O)sc2cc([N-]S(=O)(=O)c3ccccc3Br)ccc21 ZINC000046017759 519165296 /nfs/dbraw/zinc/16/52/96/519165296.db2.gz WBXQUTFCLICPJO-UHFFFAOYSA-N -1 0 425.329 3.812 50 30 IHEARM CN(C)c1ccc(S(=O)(=O)[N-]C(=O)C2Oc3ccccc3Cc3ccccc3O2)cc1 ZINC000085389069 522238099 /nfs/dbraw/zinc/23/80/99/522238099.db2.gz DGLNFJYIHQKROR-UHFFFAOYSA-N -1 0 438.505 3.786 50 30 IHEARM CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000020081295 522250783 /nfs/dbraw/zinc/25/07/83/522250783.db2.gz IOYWRQOSIVCNPK-QFIPXVFZSA-N -1 0 436.508 3.976 50 30 IHEARM Cc1ccc2[nH]c3nc([N-]N=C4c5cc(C)cc(Br)c5NC4=O)nnc3c2c1 ZINC000013548867 526109704 /nfs/dbraw/zinc/10/97/04/526109704.db2.gz QFZYBCUKWWNDGK-UHFFFAOYSA-N -1 0 436.273 3.654 50 30 IHEARM O=c1c(N=Nc2cccc([N+](=O)[O-])c2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000008398141 526949222 /nfs/dbraw/zinc/94/92/22/526949222.db2.gz OTODSMBPTYBMFS-ATJXCDBQSA-N -1 0 430.380 3.722 50 30 IHEARM FC(F)(Cl)c1n[n-]c(=S)n1N=Cc1c[nH]nc1-c1ccc(Br)cc1 ZINC000013959780 527661725 /nfs/dbraw/zinc/66/17/25/527661725.db2.gz CZUJHKVSDLUKRK-KPSZGOFPSA-N -1 0 433.669 3.890 50 30 IHEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccc(NC(=O)c3ccccc3O)cc2)cc1 ZINC000001033840 555607108 /nfs/dbraw/zinc/60/71/08/555607108.db2.gz DYKJRNUQGHFVSE-UHFFFAOYSA-N -1 0 425.466 3.668 50 30 IHEARM CCOC(=O)[C@]([N-]c1ccc(F)c(F)c1F)(NC(=O)c1ccccc1F)C(F)(F)F ZINC000008445389 556179681 /nfs/dbraw/zinc/17/96/81/556179681.db2.gz BOHYKDYOUOGYPO-KRWDZBQOSA-N -1 0 438.299 3.907 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccco2)nc1C ZINC000008779353 556214317 /nfs/dbraw/zinc/21/43/17/556214317.db2.gz VEFORPUHRAKRTO-CQSZACIVSA-N -1 0 428.422 3.515 50 30 IHEARM CCOc1cccc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)c1O ZINC000009108943 556247053 /nfs/dbraw/zinc/24/70/53/556247053.db2.gz QFZWCNPWFIRLTQ-SRZZPIQSSA-N -1 0 430.486 3.620 50 30 IHEARM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000017180296 556671970 /nfs/dbraw/zinc/67/19/70/556671970.db2.gz NPLLOFTXHKTLAN-SFHVURJKSA-N -1 0 444.281 3.892 50 30 IHEARM C=CCn1c(=O)c2ccc(C(=O)N[C@H](c3nccn3C)c3ccc(F)cc3)cc2[n-]c1=S ZINC000010656470 556768375 /nfs/dbraw/zinc/76/83/75/556768375.db2.gz XAIQGBVADCFJEL-IBGZPJMESA-N -1 0 449.511 3.637 50 30 IHEARM COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000020030221 556968657 /nfs/dbraw/zinc/96/86/57/556968657.db2.gz SAFOJKMWXHIUDH-HGRVXWNJSA-N -1 0 430.457 3.920 50 30 IHEARM CCCC(=O)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(OC)c3[O-])cc2)CC1 ZINC000004121234 557141616 /nfs/dbraw/zinc/14/16/16/557141616.db2.gz SUHZPAQWHXNFSH-HZHRSRAPSA-N -1 0 426.473 3.508 50 30 IHEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1[C@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000101201788 557263416 /nfs/dbraw/zinc/26/34/16/557263416.db2.gz NXFGKGXCQVROSM-SESVDKBCSA-N -1 0 443.532 3.866 50 30 IHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccco2)nc1C ZINC000102702028 557365718 /nfs/dbraw/zinc/36/57/18/557365718.db2.gz FVQGAQNUMSHBFL-SXWSKBOKSA-N -1 0 444.490 3.909 50 30 IHEARM N#Cc1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C1=O)CCCC2 ZINC000103807017 557441816 /nfs/dbraw/zinc/44/18/16/557441816.db2.gz QSLBDWWZYVRCNM-XNTDXEJSSA-N -1 0 426.885 3.731 50 30 IHEARM COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccccn2)cc1OC ZINC000104188862 557452503 /nfs/dbraw/zinc/45/25/03/557452503.db2.gz JVVJNJZGGTXWBP-MRJHHRETSA-N -1 0 434.423 3.864 50 30 IHEARM Cc1cc(/C=N/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c([O-])c([N+](=O)[O-])c1 ZINC000001311012 568779439 /nfs/dbraw/zinc/77/94/39/568779439.db2.gz NGHCTOXORPMPBA-BUVRLJJBSA-N -1 0 434.452 3.915 50 30 IHEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cn(C)c4ccc(OC)cc24)O3)CC1 ZINC000032501344 568811734 /nfs/dbraw/zinc/81/17/34/568811734.db2.gz PXAKFQLECZAJBQ-CFRMEGHHSA-N -1 0 447.535 3.646 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000006143928 568845911 /nfs/dbraw/zinc/84/59/11/568845911.db2.gz NKZQWOKQSKMBBU-CQSZACIVSA-N -1 0 428.451 3.599 50 30 IHEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C1=O ZINC000006289091 568882175 /nfs/dbraw/zinc/88/21/75/568882175.db2.gz MXNYIUINATULPY-MHWRWJLKSA-N -1 0 426.856 3.575 50 30 IHEARM CSc1[n-]c(=O)c(C(=O)NCC2(c3cccc(Br)c3)CCC2)cc1C#N ZINC000089493803 568927008 /nfs/dbraw/zinc/92/70/08/568927008.db2.gz PEEKEFSZQAPHIR-UHFFFAOYSA-N -1 0 432.343 3.583 50 30 IHEARM COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])ccc1O ZINC000008964510 568927425 /nfs/dbraw/zinc/92/74/25/568927425.db2.gz SOWQHDVKFULVFQ-NRFANRHFSA-N -1 0 439.464 3.624 50 30 biogenic IHEARM O=C([O-])COc1ccc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)cc1 ZINC000016906620 569165755 /nfs/dbraw/zinc/16/57/55/569165755.db2.gz KZUPJUXCOFEQMO-OQLLNIDSSA-N -1 0 433.283 3.804 50 30 IHEARM COC(=O)C[C@H](c1ccc(OCCn2cccn2)cc1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217672379 569451497 /nfs/dbraw/zinc/45/14/97/569451497.db2.gz MONIRTRCGFLYQT-HXUWFJFHSA-N -1 0 446.459 3.500 50 30 biogenic IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008740881 569472962 /nfs/dbraw/zinc/47/29/62/569472962.db2.gz WLGAIXSYDUDLJC-IBGZPJMESA-N -1 0 435.392 3.683 50 30 IHEARM Cc1nc(=O)[n-]c(S[C@H](C)c2nc(=O)c3c(-c4cccs4)csc3[nH]2)c1C#N ZINC000009593433 569550425 /nfs/dbraw/zinc/55/04/25/569550425.db2.gz JIBICSQQTUKANH-SECBINFHSA-N -1 0 427.536 3.830 50 30 IHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1O ZINC000022215642 519126742 /nfs/dbraw/zinc/12/67/42/519126742.db2.gz BOQZYUUQMGOPNZ-LICLKQGHSA-N -1 0 426.856 3.839 50 30 IHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000013549343 522162252 /nfs/dbraw/zinc/16/22/52/522162252.db2.gz ZEVDYLAIIAEYCX-HXUWFJFHSA-N -1 0 432.407 3.790 50 30 IHEARM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)[O-])c(Cl)c1 ZINC000000654717 522885051 /nfs/dbraw/zinc/88/50/51/522885051.db2.gz UCVFVVUMKGRSBX-LJQANCHMSA-N -1 0 439.851 3.545 50 30 IHEARM O=[N+]([O-])c1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1[O-] ZINC000036047191 527326683 /nfs/dbraw/zinc/32/66/83/527326683.db2.gz JBPJDMJSHBJIKB-HYARGMPZSA-N -1 0 434.460 3.665 50 30 IHEARM CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000000674226 555533158 /nfs/dbraw/zinc/53/31/58/555533158.db2.gz IKWRILOFAAQNAW-LJQANCHMSA-N -1 0 430.457 3.619 50 30 IHEARM Cc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000001022876 555604096 /nfs/dbraw/zinc/60/40/96/555604096.db2.gz WPDMXXBPALIJAO-UFWORHAWSA-N -1 0 437.091 3.818 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009065998 556244909 /nfs/dbraw/zinc/24/49/09/556244909.db2.gz OHQJNODHXJIYHC-HXUWFJFHSA-N -1 0 438.436 3.818 50 30 IHEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000009362798 556285771 /nfs/dbraw/zinc/28/57/71/556285771.db2.gz PMPDIWMJWQDTJM-LJQANCHMSA-N -1 0 429.856 3.792 50 30 IHEARM COc1cc([N+](=O)[O-])cc(/C=N/CCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1[O-] ZINC000019849900 556930549 /nfs/dbraw/zinc/93/05/49/556930549.db2.gz NKQOHIQCOZZWKW-ZVBGSRNCSA-N -1 0 428.323 3.767 50 30 IHEARM CCCCCCCNC(=O)C(=C([O-])c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O ZINC000098048407 557047014 /nfs/dbraw/zinc/04/70/14/557047014.db2.gz BHURSMRZIJZSDP-LJQANCHMSA-N -1 0 433.892 3.921 50 30 IHEARM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)[O-])c(Cl)c1 ZINC000000654720 557129309 /nfs/dbraw/zinc/12/93/09/557129309.db2.gz UCVFVVUMKGRSBX-IBGZPJMESA-N -1 0 439.851 3.545 50 30 IHEARM O=C1C(=O)N(CCO)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Br)cc1 ZINC000102570571 557354744 /nfs/dbraw/zinc/35/47/44/557354744.db2.gz YTORSKHEHFAGIP-IBOXJLQUSA-N -1 0 436.689 3.517 50 30 IHEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc(OC)c2)s1 ZINC000102598911 557357787 /nfs/dbraw/zinc/35/77/87/557357787.db2.gz CFOWPKMQTMUQJV-DPEHCCBOSA-N -1 0 443.506 3.878 50 30 IHEARM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102727538 557370338 /nfs/dbraw/zinc/37/03/38/557370338.db2.gz IMCOGKJYAOTPEL-NHFXJNLRSA-N -1 0 438.411 3.766 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(O)c2)cc1Cl ZINC000102714101 557374599 /nfs/dbraw/zinc/37/45/99/557374599.db2.gz ZDTNNXVZXVNWJR-LFVOPCPISA-N -1 0 440.839 3.977 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccnc2)cc1F ZINC000102745742 557377954 /nfs/dbraw/zinc/37/79/54/557377954.db2.gz FOKRAJGVXWDSGW-GHNGSUTGSA-N -1 0 439.468 3.929 50 30 IHEARM CCOc1cc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000102804393 557386323 /nfs/dbraw/zinc/38/63/23/557386323.db2.gz MGFKWKXTWZFXSF-SELCWUDQSA-N -1 0 426.450 3.775 50 30 IHEARM CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000102881266 557407804 /nfs/dbraw/zinc/40/78/04/557407804.db2.gz NXVCPCJMPJPQEQ-WOOAAIBNSA-N -1 0 429.856 3.635 50 30 IHEARM O=C([O-])c1ccc(NC(=S)N[C@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1 ZINC000008680801 562961603 /nfs/dbraw/zinc/96/16/03/562961603.db2.gz PIYZJAXNXSJEHH-ZDUSSCGKSA-N -1 0 436.704 3.802 50 30 IHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1O ZINC000001170262 568833296 /nfs/dbraw/zinc/83/32/96/568833296.db2.gz AKFFMMIRCNIZJL-UNOMPAQXSA-N -1 0 436.533 3.968 50 30 IHEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C1=O ZINC000013940112 569157395 /nfs/dbraw/zinc/15/73/95/569157395.db2.gz SKTLLBJSNDCCJT-BOPFTXTBSA-N -1 0 426.856 3.575 50 30 IHEARM COc1cc(/C=C2/SC(=Nc3ccc(F)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000252627722 569203530 /nfs/dbraw/zinc/20/35/30/569203530.db2.gz SAFOJKMWXHIUDH-BVPULDSXSA-N -1 0 430.457 3.920 50 30 IHEARM O=C([O-])C[C@H](c1cccnc1)c1c2c(ccc1O)C(=O)/C(=C/c1ccc3c(c1)OCCO3)O2 ZINC000253402187 569264906 /nfs/dbraw/zinc/26/49/06/569264906.db2.gz GCYGIKPBJWPCAY-BYINCCNUSA-N -1 0 445.427 3.781 50 30 biogenic IHEARM COc1ccc(-c2nc(SCC(=O)N[C@H]3CCCc4ccccc43)[n-]c(=O)c2C#N)cc1 ZINC000030587712 569444242 /nfs/dbraw/zinc/44/42/42/569444242.db2.gz VTLDJEOTVKIHJG-FQEVSTJZSA-N -1 0 446.532 3.603 50 30 IHEARM CCCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-] ZINC000008921404 569486790 /nfs/dbraw/zinc/48/67/90/569486790.db2.gz RVCPTLAKQPPDPW-KEBDBYFISA-N -1 0 431.246 3.608 50 30 IHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc2c(c1)OCCO2 ZINC000009353856 569524948 /nfs/dbraw/zinc/52/49/48/569524948.db2.gz FPFSNTWZKHWTOW-SFHVURJKSA-N -1 0 438.436 3.836 50 30 IHEARM Cc1nc(=O)[n-]c(S[C@@H](C)c2nc(=O)c3c(-c4cccs4)csc3[nH]2)c1C#N ZINC000009593429 569550415 /nfs/dbraw/zinc/55/04/15/569550415.db2.gz JIBICSQQTUKANH-VIFPVBQESA-N -1 0 427.536 3.830 50 30 IHEARM C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2c3ccccc3n(Cc3ccccc3)c2C(=O)[O-])CC1 ZINC000036365853 518604931 /nfs/dbraw/zinc/60/49/31/518604931.db2.gz RDDTZOANTLGCBE-HSZRJFAPSA-N -1 0 447.535 3.707 50 30 IHEARM C=CCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2)CC1 ZINC000033115478 518884567 /nfs/dbraw/zinc/88/45/67/518884567.db2.gz ITEVJGZJXRSITP-UHFFFAOYSA-N -1 0 441.372 3.645 50 30 IHEARM CCOc1cc(Br)cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c1O ZINC000013548877 520651559 /nfs/dbraw/zinc/65/15/59/520651559.db2.gz VSGBNRVEBAUMFN-AWQFTUOYSA-N -1 0 427.262 3.819 50 30 IHEARM CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000000674230 520781447 /nfs/dbraw/zinc/78/14/47/520781447.db2.gz IKWRILOFAAQNAW-IBGZPJMESA-N -1 0 430.457 3.619 50 30 IHEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1c(F)cccc1Cl)O2 ZINC000020533288 523716163 /nfs/dbraw/zinc/71/61/63/523716163.db2.gz KTNOAPDBHFMVBZ-NDENLUEZSA-N -1 0 435.879 3.896 50 30 IHEARM C=CCOc1ccc(-c2nnc(CCC(=O)N(C)C3CCCCC3)c(=O)[n-]2)cc1OC ZINC000034766255 555906790 /nfs/dbraw/zinc/90/67/90/555906790.db2.gz CHYCLKWRMJUYFA-UHFFFAOYSA-N -1 0 426.517 3.541 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1 ZINC000006460136 556089580 /nfs/dbraw/zinc/08/95/80/556089580.db2.gz VGYROVTZJVRTNA-FQEVSTJZSA-N -1 0 427.428 3.755 50 30 IHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Br)cc2)o1 ZINC000008987714 556238751 /nfs/dbraw/zinc/23/87/51/556238751.db2.gz ODQMTNJSUWMWRC-INIZCTEOSA-N -1 0 440.253 3.923 50 30 IHEARM COc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4cccc([N+](=O)[O-])c4)cs3)c2=O)cc1 ZINC000013898131 556330188 /nfs/dbraw/zinc/33/01/88/556330188.db2.gz CQEVKLXGNOGLML-NKFKGCMQSA-N -1 0 436.453 3.918 50 30 IHEARM O=C([N-]S(=O)(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1 ZINC000016346535 556601380 /nfs/dbraw/zinc/60/13/80/556601380.db2.gz RQLVVBKLXYTLSK-UHFFFAOYSA-N -1 0 440.437 3.932 50 30 IHEARM CCCCCCCNC(=O)C(=C([O-])c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O ZINC000098048408 557046963 /nfs/dbraw/zinc/04/69/63/557046963.db2.gz BHURSMRZIJZSDP-IBGZPJMESA-N -1 0 433.892 3.921 50 30 IHEARM COc1cc([C@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000018196923 557248388 /nfs/dbraw/zinc/24/83/88/557248388.db2.gz WYBVLXKKFILJJI-FQEVSTJZSA-N -1 0 426.425 3.891 50 30 IHEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000002889035 557312573 /nfs/dbraw/zinc/31/25/73/557312573.db2.gz OJOZXRPKVJYYHJ-GDNBJRDFSA-N -1 0 445.244 3.819 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102502141 557338494 /nfs/dbraw/zinc/33/84/94/557338494.db2.gz XYKYAEGUPKGAPG-NHFXJNLRSA-N -1 0 438.436 3.662 50 30 IHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(C)o2)nc1C ZINC000102537087 557346109 /nfs/dbraw/zinc/34/61/09/557346109.db2.gz VPNUWGKNUBQJJK-DPEHCCBOSA-N -1 0 442.449 3.749 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccco2)nc1C ZINC000102875916 557397171 /nfs/dbraw/zinc/39/71/71/557397171.db2.gz HBVVFYANUPSIMU-UYTDBDHRSA-N -1 0 438.461 3.766 50 30 IHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(F)cc1 ZINC000102867312 557404698 /nfs/dbraw/zinc/40/46/98/557404698.db2.gz VVNZVEHPDRJYHG-JBCNATCCSA-N -1 0 427.472 3.929 50 30 IHEARM O=C([O-])c1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1 ZINC000044859058 557538274 /nfs/dbraw/zinc/53/82/74/557538274.db2.gz OAGMALZSJJPKTG-NRFANRHFSA-N -1 0 446.438 3.995 50 30 IHEARM CCOc1cccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000006197098 562946480 /nfs/dbraw/zinc/94/64/80/562946480.db2.gz YGAQKCHQQVDBPL-KRWDZBQOSA-N -1 0 425.466 3.930 50 30 IHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(C)o2)nc1C ZINC000009008720 562966604 /nfs/dbraw/zinc/96/66/04/562966604.db2.gz YJOSUQLKNFAYFW-OAHLLOKOSA-N -1 0 442.449 3.906 50 30 IHEARM O=C(CCc1cccc(F)c1F)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000084339127 568797093 /nfs/dbraw/zinc/79/70/93/568797093.db2.gz XWFQIESYTSWANA-UHFFFAOYSA-N -1 0 449.229 3.914 50 30 IHEARM Cc1nc2ccccc2c(=O)n1N=Cc1cc(Br)cc(Br)c1[O-] ZINC000252634614 569207166 /nfs/dbraw/zinc/20/71/66/569207166.db2.gz WPDMXXBPALIJAO-UHFFFAOYSA-N -1 0 437.091 3.818 50 30 IHEARM C[C@@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000252677938 569210480 /nfs/dbraw/zinc/21/04/80/569210480.db2.gz BIQQJSWPUILQKQ-DIOPFGOASA-N -1 0 446.588 3.662 50 30 biogenic IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000008926485 569292481 /nfs/dbraw/zinc/29/24/81/569292481.db2.gz PJWJMTTXEPNUIB-FQEVSTJZSA-N -1 0 438.436 3.818 50 30 IHEARM Cc1ccc(-c2[nH]nc([N-]S(=O)(=O)c3cc(Br)c(C#N)cc3F)c2C)o1 ZINC000328594508 569317589 /nfs/dbraw/zinc/31/75/89/569317589.db2.gz PKIMMCZAAMBTSG-UHFFFAOYSA-N -1 0 439.266 3.861 50 30 IHEARM COc1ccc(Nc2n[nH]c([N-]S(=O)(=O)c3cccc(C(F)(F)F)c3)c2C#N)cc1 ZINC000095944016 569375681 /nfs/dbraw/zinc/37/56/81/569375681.db2.gz QXEBTPFKHCKSQY-UHFFFAOYSA-N -1 0 437.403 3.853 50 30 IHEARM CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000002748015 569420002 /nfs/dbraw/zinc/42/00/02/569420002.db2.gz NSMQTKVCEAPCNS-UHFFFAOYSA-N -1 0 434.477 3.628 50 30 IHEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2cc(C)n(-c3ccccc3Br)c2C)C1=O ZINC000009310541 569521778 /nfs/dbraw/zinc/52/17/78/569521778.db2.gz WFALQIDNDLVOOW-PTNGSMBKSA-N -1 0 428.286 3.504 50 30 IHEARM C#CCOc1ccc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1OC ZINC000016196123 518320932 /nfs/dbraw/zinc/32/09/32/518320932.db2.gz KHCUNDGQMQQZCS-WOJGMQOQSA-N -1 0 425.487 3.811 50 30 IHEARM CC(=O)N(C)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1 ZINC000008952493 519451495 /nfs/dbraw/zinc/45/14/95/519451495.db2.gz NMOFERZJGREBIM-QQTULTPQSA-N -1 0 432.509 3.983 50 30 IHEARM COc1ccc(Br)cc1/C=C1\Oc2c(ccc([O-])c2CN2CCOCC2)C1=O ZINC000020519285 523489640 /nfs/dbraw/zinc/48/96/40/523489640.db2.gz VGPSMDNLPSWLCM-ODLFYWEKSA-N -1 0 446.297 3.612 50 30 IHEARM Cc1c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c(=O)n(-c2ccccc2)n1C ZINC000012372082 525520932 /nfs/dbraw/zinc/52/09/32/525520932.db2.gz ITGXWRKHOXBWKE-KEBDBYFISA-N -1 0 431.246 3.611 50 30 IHEARM COc1cccc(N=Nc2c(C)[n-]n(-c3nc(-c4cccc([N+](=O)[O-])c4)cs3)c2=O)c1 ZINC000012285329 526137819 /nfs/dbraw/zinc/13/78/19/526137819.db2.gz JKMBUPBIYBDBBX-NKFKGCMQSA-N -1 0 436.453 3.918 50 30 IHEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000001109493 555630827 /nfs/dbraw/zinc/63/08/27/555630827.db2.gz GYNRRXBYAWRAFE-GOSISDBHSA-N -1 0 426.450 3.845 50 30 IHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000002700127 555800478 /nfs/dbraw/zinc/80/04/78/555800478.db2.gz KHWJCTNXNBTRPZ-SRZZPIQSSA-N -1 0 430.486 3.533 50 30 IHEARM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccccc2OCC(=O)[O-])C1=O ZINC000006173537 556079262 /nfs/dbraw/zinc/07/92/62/556079262.db2.gz XFYZTRDOWDVLLJ-ATVHPVEESA-N -1 0 425.462 3.694 50 30 IHEARM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000002947956 556151555 /nfs/dbraw/zinc/15/15/55/556151555.db2.gz WYTMDRCDVSEXSK-GZTJUZNOSA-N -1 0 438.867 3.726 50 30 IHEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008740895 556206590 /nfs/dbraw/zinc/20/65/90/556206590.db2.gz QKGRQAJEKWBKNC-LJQANCHMSA-N -1 0 435.392 3.683 50 30 IHEARM COc1ccc([C@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000009110640 556247778 /nfs/dbraw/zinc/24/77/78/556247778.db2.gz QFXQYWNAVVVEIE-KRWDZBQOSA-N -1 0 437.433 3.843 50 30 IHEARM CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)[O-] ZINC000009311667 556279969 /nfs/dbraw/zinc/27/99/69/556279969.db2.gz IKVZTCRBSFISFJ-DJKKODMXSA-N -1 0 438.234 3.665 50 30 IHEARM C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(OC)c1 ZINC000009850665 556313811 /nfs/dbraw/zinc/31/38/11/556313811.db2.gz IYXREQBNXOBLIZ-FNWSHLARSA-N -1 0 439.493 3.540 50 30 IHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000004326009 556328789 /nfs/dbraw/zinc/32/87/89/556328789.db2.gz VHPFJRJCFFRMJJ-HXUWFJFHSA-N -1 0 448.431 3.561 50 30 IHEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(OCc3cccc4ccccc43)cc2)NC1=O ZINC000016115381 556583901 /nfs/dbraw/zinc/58/39/01/556583901.db2.gz LAOVFDAOEUMTBO-AFEQLLIESA-N -1 0 433.489 3.815 50 30 IHEARM O=C([O-])c1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)cc1 ZINC000018198646 557250284 /nfs/dbraw/zinc/25/02/84/557250284.db2.gz DJDZXZSQZNRATK-IBGZPJMESA-N -1 0 433.493 3.686 50 30 IHEARM O=C([O-])c1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)cc1 ZINC000018198644 557250335 /nfs/dbraw/zinc/25/03/35/557250335.db2.gz DJDZXZSQZNRATK-LJQANCHMSA-N -1 0 433.493 3.686 50 30 IHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccco2)nc1C ZINC000102699814 557365360 /nfs/dbraw/zinc/36/53/60/557365360.db2.gz LAVBPFPJMWXLMY-IDTYTIONSA-N -1 0 442.449 3.749 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102718423 557375261 /nfs/dbraw/zinc/37/52/61/557375261.db2.gz PRQHVZVXLTYHEP-WOOAAIBNSA-N -1 0 435.392 3.526 50 30 IHEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102806131 557386988 /nfs/dbraw/zinc/38/69/88/557386988.db2.gz NTFHACAJWGAVGC-LFVOPCPISA-N -1 0 435.392 3.526 50 30 IHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102806347 557387266 /nfs/dbraw/zinc/38/72/66/557387266.db2.gz BWPIHWLOMVIHSZ-GROYHEBESA-N -1 0 425.441 3.621 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102864011 557403564 /nfs/dbraw/zinc/40/35/64/557403564.db2.gz MHEMLEWNMBLNMN-YDJIHCHBSA-N -1 0 438.436 3.662 50 30 IHEARM CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCC(=O)[O-] ZINC000004364005 568940089 /nfs/dbraw/zinc/94/00/89/568940089.db2.gz JMVOZZLCJZNQJO-UHFFFAOYSA-N -1 0 425.481 3.592 50 30 IHEARM COc1ccc(N=C2S/C(=C\c3ccc(O[C@@H](C)C(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000252619630 569198386 /nfs/dbraw/zinc/19/83/86/569198386.db2.gz LRLKXDRTPVRNAY-BAMJPWAZSA-N -1 0 442.493 3.790 50 30 IHEARM CCn1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCOCC3)C2=O)c2cc(OC)ccc21 ZINC000028182806 569408781 /nfs/dbraw/zinc/40/87/81/569408781.db2.gz RTFJOYSWAPNHLV-FMCGGJTJSA-N -1 0 434.492 3.824 50 30 IHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008738874 569472755 /nfs/dbraw/zinc/47/27/55/569472755.db2.gz MBGYNYIJJAGGID-IBGZPJMESA-N -1 0 436.395 3.692 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1OC ZINC000009312942 569521915 /nfs/dbraw/zinc/52/19/15/569521915.db2.gz FXBNILXOTXTSPW-FQEVSTJZSA-N -1 0 438.411 3.922 50 30 IHEARM O=C(C=Cc1ccc(Br)o1)[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000071808802 569581864 /nfs/dbraw/zinc/58/18/64/569581864.db2.gz DVKWIGWWLRWLOC-XVNBXDOJSA-N -1 0 428.260 3.562 50 30 IHEARM C=CCNC(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C(C)(C)C)ccc1C ZINC000003320099 518893438 /nfs/dbraw/zinc/89/34/38/518893438.db2.gz BEZJSQOHQZMUDP-UHFFFAOYSA-N -1 0 444.553 3.552 50 30 IHEARM C=CCn1c(=O)c2ccc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)cc2[n-]c1=S ZINC000012607396 519159868 /nfs/dbraw/zinc/15/98/68/519159868.db2.gz QTTBQZBOLAXCCT-UHFFFAOYSA-N -1 0 427.482 3.523 50 30 IHEARM CCOc1ccc(C(=O)[N-]S(=O)(=O)c2cc(Br)ccc2C)cc1OC ZINC000058393300 520842176 /nfs/dbraw/zinc/84/21/76/520842176.db2.gz SAEWHVNXCNFNFA-UHFFFAOYSA-N -1 0 428.304 3.858 50 30 IHEARM CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000036048062 521464444 /nfs/dbraw/zinc/46/44/44/521464444.db2.gz WWUQVRVREAXWHK-YBLIXAOFSA-N -1 0 427.438 3.711 50 30 IHEARM COc1cc(/C=C/C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)cc(Br)c1O ZINC000013350521 521939397 /nfs/dbraw/zinc/93/93/97/521939397.db2.gz BJFLTVQCJRXYFY-HWKANZROSA-N -1 0 437.242 3.531 50 30 IHEARM Cc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2C)cc1Cl ZINC000013423896 525972646 /nfs/dbraw/zinc/97/26/46/525972646.db2.gz VZRIYTMHFKLLOF-LTRAUPRXSA-N -1 0 431.901 3.937 50 30 IHEARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1 ZINC000012360163 527647859 /nfs/dbraw/zinc/64/78/59/527647859.db2.gz MZQZMUHLRDVZLZ-HSZRJFAPSA-N -1 0 430.504 3.640 50 30 IHEARM O=C1C(=O)N(c2ncccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000001153975 555657832 /nfs/dbraw/zinc/65/78/32/555657832.db2.gz HLUVLPUSWNGFKB-QGZVFWFLSA-N -1 0 436.811 3.821 50 30 IHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000008914796 556232081 /nfs/dbraw/zinc/23/20/81/556232081.db2.gz ULYSWCGRMJCIMG-QGZVFWFLSA-N -1 0 425.441 3.777 50 30 IHEARM CCc1ccc(N2C(=O)C(=CNc3ccc(Br)cc3)C(=O)[N-]C2=S)cc1 ZINC000009323907 556281769 /nfs/dbraw/zinc/28/17/69/556281769.db2.gz UNHXCVDFLHNTQU-XYHOIZSOSA-N -1 0 430.327 3.778 50 30 IHEARM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000009362799 556285668 /nfs/dbraw/zinc/28/56/68/556285668.db2.gz PMPDIWMJWQDTJM-IBGZPJMESA-N -1 0 429.856 3.792 50 30 IHEARM COc1cc(C=NNc2nnc3c4cccc(C)c4nc-3[n-]2)cc(Br)c1O ZINC000032609465 556542593 /nfs/dbraw/zinc/54/25/93/556542593.db2.gz PTUWPKPVHNBGAH-ZBKNUEDVSA-N -1 0 427.262 3.737 50 30 IHEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2cccc(OCc3cccc4ccccc43)c2)NC1=O ZINC000015857547 556558227 /nfs/dbraw/zinc/55/82/27/556558227.db2.gz WWRXPDFZLGCEKD-FINLKQIMSA-N -1 0 433.489 3.815 50 30 IHEARM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc([N+](=O)[O-])c1[O-] ZINC000019631444 556832532 /nfs/dbraw/zinc/83/25/32/556832532.db2.gz ZIQMAORRANWURA-XJKSGUPXSA-N -1 0 440.427 3.843 50 30 IHEARM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000019638961 556836594 /nfs/dbraw/zinc/83/65/94/556836594.db2.gz XSJRWKWAXJNZPG-KSFYIVLOSA-N -1 0 434.448 3.835 50 30 IHEARM Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(SCC(=O)[O-])C(=O)c3ccccc32)c(C)c1 ZINC000100918923 557202080 /nfs/dbraw/zinc/20/20/80/557202080.db2.gz ZDEFGJQIAADEPK-XLNRJJMWSA-N -1 0 429.519 3.688 50 30 IHEARM O=C1c2ccccc2C(=O)C1=C([O-])C=Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000100488096 557262066 /nfs/dbraw/zinc/26/20/66/557262066.db2.gz UUSBAOYUXQGGCF-NTCAYCPXSA-N -1 0 431.469 3.765 50 30 IHEARM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000102592048 557356957 /nfs/dbraw/zinc/35/69/57/557356957.db2.gz YYTFXZNBSPRJAZ-SXWSKBOKSA-N -1 0 445.547 3.956 50 30 IHEARM COc1cccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000102727951 557370652 /nfs/dbraw/zinc/37/06/52/557370652.db2.gz NLTVWWZAQJGFEL-WOOAAIBNSA-N -1 0 438.411 3.766 50 30 IHEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccccn1 ZINC000102736135 557373352 /nfs/dbraw/zinc/37/33/52/557373352.db2.gz XZQLBTUCBPJWBF-UYTDBDHRSA-N -1 0 442.884 3.530 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102798540 557389063 /nfs/dbraw/zinc/38/90/63/557389063.db2.gz IZWWZGYBCUGTFO-UYTDBDHRSA-N -1 0 440.412 3.520 50 30 IHEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2F)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102801130 557390430 /nfs/dbraw/zinc/39/04/30/557390430.db2.gz ZZBCCMFFRXBJSD-IBOXJLQUSA-N -1 0 425.397 3.817 50 30 IHEARM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102862881 557403194 /nfs/dbraw/zinc/40/31/94/557403194.db2.gz QXRJJTJOYOYBNZ-NHFXJNLRSA-N -1 0 444.399 3.919 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102878777 557407004 /nfs/dbraw/zinc/40/70/04/557407004.db2.gz YHSZTULQMVYRNP-HVESIFNPSA-N -1 0 436.449 3.689 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102878779 557407063 /nfs/dbraw/zinc/40/70/63/557407063.db2.gz YHSZTULQMVYRNP-GROYHEBESA-N -1 0 436.449 3.689 50 30 IHEARM CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000102881262 557407801 /nfs/dbraw/zinc/40/78/01/557407801.db2.gz NXVCPCJMPJPQEQ-LFVOPCPISA-N -1 0 429.856 3.635 50 30 IHEARM CCOc1ccc(C2N=NC(=S)N2NN=Cc2cc(Br)ccc2O)cc1 ZINC000016789664 568792797 /nfs/dbraw/zinc/79/27/97/568792797.db2.gz RQDAXBWZIGMSFN-VXLYETTFSA-N -1 0 434.319 3.678 50 30 IHEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000015012296 568827635 /nfs/dbraw/zinc/82/76/35/568827635.db2.gz IQJRGXRLYDKUSI-WJDWOHSUSA-N -1 0 428.897 3.745 50 30 IHEARM O=C([O-])COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccco1)C3=O ZINC000253414960 569266189 /nfs/dbraw/zinc/26/61/89/569266189.db2.gz ZEUJSZSSTGVSDP-DZGUVLCISA-N -1 0 432.384 3.800 50 30 biogenic IHEARM N#Cc1c2nc3ccccc3nc2n(Cc2ccco2)c1[N-]S(=O)(=O)c1ccccc1 ZINC000002307703 569272004 /nfs/dbraw/zinc/27/20/04/569272004.db2.gz JRFIRRUPAORFHH-UHFFFAOYSA-N -1 0 429.461 3.898 50 30 IHEARM CC(C)c1nnc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)s1 ZINC000010060491 569299297 /nfs/dbraw/zinc/29/92/97/569299297.db2.gz QAWAABMNYWCKRT-NSHDSACASA-N -1 0 426.527 3.815 50 30 IHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020057100 569332846 /nfs/dbraw/zinc/33/28/46/569332846.db2.gz JUWWZFRWUOKJRO-GOSISDBHSA-N -1 0 444.827 3.691 50 30 IHEARM CC(C)Cc1nnc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)s1 ZINC000002746451 569419987 /nfs/dbraw/zinc/41/99/87/569419987.db2.gz OSOUXCJSYBCTLM-UHFFFAOYSA-N -1 0 426.527 3.502 50 30 IHEARM C=CCN1c2ccc([N-]S(=O)(=O)c3cc(CC)ccc3OC)cc2OCC(C)(C)C1=O ZINC000009167246 569508999 /nfs/dbraw/zinc/50/89/99/569508999.db2.gz FSZVUOKDYMYOBD-UHFFFAOYSA-N -1 0 444.553 3.996 50 30 IHEARM Cc1ccc(-c2csc(C(C#N)=C([O-])c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1 ZINC000009282861 569518726 /nfs/dbraw/zinc/51/87/26/569518726.db2.gz MJKHUYJPSSKSTP-SFHVURJKSA-N -1 0 425.535 3.859 50 30 IHEARM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OCC(=O)[O-])cc2)C1=O ZINC000009295958 569520386 /nfs/dbraw/zinc/52/03/86/569520386.db2.gz UFURPWNLLMXLNI-ATVHPVEESA-N -1 0 425.462 3.694 50 30 IHEARM Cc1nc(=O)[n-]c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)c1C#N ZINC000009984177 569576666 /nfs/dbraw/zinc/57/66/66/569576666.db2.gz XESZUZFUHSFAEK-CQSZACIVSA-N -1 0 441.563 3.543 50 30 IHEARM CCOC(=O)N1CCN(Cc2c3c(c(C)cc2[O-])C(=O)/C(=C/c2ccc(F)cc2)O3)CC1 ZINC000041585989 520952779 /nfs/dbraw/zinc/95/27/79/520952779.db2.gz DOWLFPJZOAXEFD-MOSHPQCFSA-N -1 0 440.471 3.730 50 30 IHEARM CCc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)cc2)cc1 ZINC000013264673 523873622 /nfs/dbraw/zinc/87/36/22/523873622.db2.gz WNBPKXUSPXMEGJ-KPKJPENVSA-N -1 0 427.522 3.630 50 30 IHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000009541010 525386164 /nfs/dbraw/zinc/38/61/64/525386164.db2.gz MGNIYAGECNPHJL-HNNXBMFYSA-N -1 0 443.506 3.953 50 30 IHEARM O=C([O-])c1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccn3)nn21 ZINC000018198836 526397950 /nfs/dbraw/zinc/39/79/50/526397950.db2.gz BCEUKMUSUIPMED-LJQANCHMSA-N -1 0 433.493 3.686 50 30 IHEARM O=C(CCCOc1ccccc1Br)[N-]S(=O)(=O)c1nc2ccccc2[nH]1 ZINC000069492827 527158933 /nfs/dbraw/zinc/15/89/33/527158933.db2.gz HUNLRXBDBKZGMQ-UHFFFAOYSA-N -1 0 438.303 3.830 50 30 IHEARM O=C1C(=O)N(c2ncccn2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccco1 ZINC000001152939 555657289 /nfs/dbraw/zinc/65/72/89/555657289.db2.gz DMEQZSLEFVLRPU-OAHLLOKOSA-N -1 0 426.226 3.615 50 30 IHEARM COc1cccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000001450471 555699674 /nfs/dbraw/zinc/69/96/74/555699674.db2.gz PPTRYDIUPGIRQN-LJQANCHMSA-N -1 0 438.411 3.922 50 30 IHEARM C=CCc1cccc(C=Nn2c(-c3cc(OC)c(OC)c(OC)c3)n[n-]c2=S)c1O ZINC000001478663 555701999 /nfs/dbraw/zinc/70/19/99/555701999.db2.gz ZMNPQNRWVBXHJK-WSDLNYQXSA-N -1 0 426.498 3.950 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000006143925 556077857 /nfs/dbraw/zinc/07/78/57/556077857.db2.gz QIVWIEYVPOWUPR-KRWDZBQOSA-N -1 0 436.449 3.846 50 30 IHEARM O=c1c(N=Nc2ccccc2[N+](=O)[O-])c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000013940082 556337646 /nfs/dbraw/zinc/33/76/46/556337646.db2.gz IZBCTDWCCPKPPK-ATJXCDBQSA-N -1 0 430.380 3.722 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000008837776 557124213 /nfs/dbraw/zinc/12/42/13/557124213.db2.gz WKYVIVZQDXXSTG-SFHVURJKSA-N -1 0 437.477 3.647 50 30 IHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(Br)cc2)no1 ZINC000101069975 557223725 /nfs/dbraw/zinc/22/37/25/557223725.db2.gz PALFAWMBPODHET-IBOXJLQUSA-N -1 0 429.226 3.965 50 30 IHEARM O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc(OC(F)(F)C(F)F)c1 ZINC000100944620 557279397 /nfs/dbraw/zinc/27/93/97/557279397.db2.gz HYDGMCWPQWLFOL-UHFFFAOYSA-N -1 0 431.182 3.852 50 30 IHEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc2c(c1)OCCO2 ZINC000102544383 557348739 /nfs/dbraw/zinc/34/87/39/557348739.db2.gz QTZRRINCRZMGRC-SELCWUDQSA-N -1 0 438.436 3.680 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccn2)cc1F ZINC000102742890 557376750 /nfs/dbraw/zinc/37/67/50/557376750.db2.gz TVYNBVODSQBENW-GHNGSUTGSA-N -1 0 439.468 3.929 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2)nc1C ZINC000102859478 557399463 /nfs/dbraw/zinc/39/94/63/557399463.db2.gz QQGNYCZXZJXBGW-IDTYTIONSA-N -1 0 440.502 3.926 50 30 IHEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc([N+](=O)[O-])cc4)c3=O)n2)cc1 ZINC000100341548 557400462 /nfs/dbraw/zinc/40/04/62/557400462.db2.gz HXFQWFRNSWHLAN-PTGBLXJZSA-N -1 0 436.453 3.918 50 30 IHEARM C=CCn1c(SCc2nc(=O)c3c(C)c(C(=O)[O-])sc3[nH]2)nnc1-c1ccccc1 ZINC000003448037 562935975 /nfs/dbraw/zinc/93/59/75/562935975.db2.gz VDOXPRHKVBIBON-UHFFFAOYSA-N -1 0 439.522 3.728 50 30 IHEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)OCCO2)[C@H]1C[C@@H]1c1cccc(Br)c1 ZINC000084363568 568797437 /nfs/dbraw/zinc/79/74/37/568797437.db2.gz NSXHSKPGMWKDRF-CABCVRRESA-N -1 0 438.299 3.669 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2F)cc1 ZINC000001464718 568820167 /nfs/dbraw/zinc/82/01/67/568820167.db2.gz NABKYTSTRNLAOR-KRWDZBQOSA-N -1 0 425.441 3.777 50 30 IHEARM COc1cc([N-]S(=O)(=O)c2ccc(/N=C/c3c[nH]c4ccccc34)cc2)nc(OC)n1 ZINC000006072752 568821110 /nfs/dbraw/zinc/82/11/10/568821110.db2.gz UNKUQHSSUGDKTR-WSDLNYQXSA-N -1 0 437.481 3.527 50 30 IHEARM C=CCOC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000014632660 568826366 /nfs/dbraw/zinc/82/63/66/568826366.db2.gz RXLIOYNXBHZZBI-NRFANRHFSA-N -1 0 438.480 3.671 50 30 IHEARM C#CCn1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000001176570 568833311 /nfs/dbraw/zinc/83/33/11/568833311.db2.gz QYNJJMGLONULAI-WQRHYEAKSA-N -1 0 448.276 3.703 50 30 IHEARM C#CCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)cc1OC ZINC000002024294 568834484 /nfs/dbraw/zinc/83/44/84/568834484.db2.gz GYPCPQJNOQQEHW-CWDSQJGSSA-N -1 0 439.514 3.734 50 30 IHEARM COc1cc(/C=C2\SC(=Nc3ccc(F)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000252627725 568919886 /nfs/dbraw/zinc/91/98/86/568919886.db2.gz SAFOJKMWXHIUDH-VGGBDIOPSA-N -1 0 430.457 3.920 50 30 IHEARM O=c1c(N=Nc2ccccc2[N+](=O)[O-])c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000252462179 569184698 /nfs/dbraw/zinc/18/46/98/569184698.db2.gz QLILZODLCSZAQK-UHFFFAOYSA-N -1 0 430.380 3.722 50 30 IHEARM C[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000252677939 569210517 /nfs/dbraw/zinc/21/05/17/569210517.db2.gz BIQQJSWPUILQKQ-LIILDAOESA-N -1 0 446.588 3.662 50 30 biogenic IHEARM Cc1ccc(S(=O)(=O)N/N=C/c2c3c(cc([N+](=O)[O-])c2[O-])oc2c3CCCC2)cc1 ZINC000002279693 569218005 /nfs/dbraw/zinc/21/80/05/569218005.db2.gz HZOXQOORFOIEPB-SRZZPIQSSA-N -1 0 429.454 3.546 50 30 IHEARM COc1ccc(-c2nc(SCC(=O)Nc3nc4ccccc4s3)[n-]c(=O)c2C#N)cc1 ZINC000020249669 569358295 /nfs/dbraw/zinc/35/82/95/569358295.db2.gz MDBXEROOPLKWMQ-UHFFFAOYSA-N -1 0 449.517 3.658 50 30 IHEARM COC(=O)c1ccccc1OCc1cc(C=Nn2c(C(F)F)n[n-]c2=S)ccc1OC ZINC000002792433 569421968 /nfs/dbraw/zinc/42/19/68/569421968.db2.gz MCOIAFLQRUGJHO-AUEPDCJTSA-N -1 0 448.451 3.761 50 30 IHEARM N#CC(=C([O-])c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2s1 ZINC000003216675 569441867 /nfs/dbraw/zinc/44/18/67/569441867.db2.gz QYUVLJZMJVOTOZ-QGZVFWFLSA-N -1 0 425.535 3.961 50 30 IHEARM COc1ccc(-c2nc(SCC(=O)N(c3ccccc3)C(C)C)[n-]c(=O)c2C#N)cc1 ZINC000031610616 569456874 /nfs/dbraw/zinc/45/68/74/569456874.db2.gz HUCYQCUMUSSXIK-UHFFFAOYSA-N -1 0 434.521 3.851 50 30 IHEARM Cc1ccc(NC(=O)C2=C(C)Nc3c(C#N)cnn3[C@@H]2c2ccc(C(=O)[O-])cc2)c(C)c1 ZINC000008992007 569495342 /nfs/dbraw/zinc/49/53/42/569495342.db2.gz JDZHYJWQNBKHLL-OAQYLSRUSA-N -1 0 427.464 3.997 50 30 IHEARM CCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000009042041 569497653 /nfs/dbraw/zinc/49/76/53/569497653.db2.gz RRBLBHXMUZAPKR-UHFFFAOYSA-N -1 0 434.477 3.628 50 30 IHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccccc3Cl)C(=O)C(=O)N2c2ncccn2)cc1 ZINC000009128947 569505636 /nfs/dbraw/zinc/50/56/36/569505636.db2.gz UALTVYXBDOFYFX-SFHVURJKSA-N -1 0 449.850 3.700 50 30 IHEARM C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCC[C@H](C(=O)[O-])C3)c(C)c2cc1Cl ZINC000009184589 569509981 /nfs/dbraw/zinc/50/99/81/569509981.db2.gz KDOUPDUIWULJKH-AWEZNQCLSA-N -1 0 433.888 3.575 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C)cc2)s1 ZINC000009424020 569532987 /nfs/dbraw/zinc/53/29/87/569532987.db2.gz QGOVWOQNMQMCBI-IBGZPJMESA-N -1 0 449.488 3.709 50 30 IHEARM O=c1c(N=Nc2cccc([N+](=O)[O-])c2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000009762109 569566409 /nfs/dbraw/zinc/56/64/09/569566409.db2.gz UNJBALKUUCZFJI-BSYVCWPDSA-N -1 0 430.380 3.722 50 30 IHEARM COc1cc(C)c(C)cc1S(=O)(=O)[N-]c1c(C#N)cnn1-c1ccc2ccccc2n1 ZINC000012239259 522187781 /nfs/dbraw/zinc/18/77/81/522187781.db2.gz FAZIKXKYSKPETB-UHFFFAOYSA-N -1 0 433.493 3.718 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cccs2)nc1C ZINC000013161700 522419566 /nfs/dbraw/zinc/41/95/66/522419566.db2.gz GTOVRBJSKUYDAZ-AWEZNQCLSA-N -1 0 444.490 3.984 50 30 IHEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccccc4[N+](=O)[O-])c3=O)n2)cc1 ZINC000012275665 523163934 /nfs/dbraw/zinc/16/39/34/523163934.db2.gz MSTTYPGZSIBVFT-NKFKGCMQSA-N -1 0 436.453 3.918 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000009339528 526353848 /nfs/dbraw/zinc/35/38/48/526353848.db2.gz QIRNGAHRJFVIBI-QGZVFWFLSA-N -1 0 436.449 3.846 50 30 IHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)n1 ZINC000012689200 526426707 /nfs/dbraw/zinc/42/67/07/526426707.db2.gz DJLKGQAMQSSYJV-LJQANCHMSA-N -1 0 433.489 3.761 50 30 IHEARM O=C1C(=O)N(c2nncs2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccccc1 ZINC000101100244 526957448 /nfs/dbraw/zinc/95/74/48/526957448.db2.gz KHPPQPHKGTUQOD-IDTYTIONSA-N -1 0 442.294 3.927 50 30 IHEARM O=[N+]([O-])c1ccc([O-])c(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCCCC3)n2)c1 ZINC000036528443 527369729 /nfs/dbraw/zinc/36/97/29/527369729.db2.gz AJKMPGNMXMRXLW-HYARGMPZSA-N -1 0 434.460 3.665 50 30 IHEARM O=C([O-])COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccco1)C3=O ZINC000253414961 527619665 /nfs/dbraw/zinc/61/96/65/527619665.db2.gz ZEUJSZSSTGVSDP-WSLMLHKMSA-N -1 0 432.384 3.800 50 30 biogenic IHEARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(Br)cc1 ZINC000000800950 555559010 /nfs/dbraw/zinc/55/90/10/555559010.db2.gz BKTFDBBOMZMAIE-UHFFFAOYSA-N -1 0 433.287 3.676 50 30 IHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001153674 555657919 /nfs/dbraw/zinc/65/79/19/555657919.db2.gz FXKZDQJAWOHRKK-IBGZPJMESA-N -1 0 446.419 3.566 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(O)cc1 ZINC000006460119 556089583 /nfs/dbraw/zinc/08/95/83/556089583.db2.gz VGYROVTZJVRTNA-HXUWFJFHSA-N -1 0 427.428 3.755 50 30 IHEARM COCCN1C(=O)/C(=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000014009020 556354140 /nfs/dbraw/zinc/35/41/40/556354140.db2.gz JJPTZNBDQKJBEI-RRZDCZAYSA-N -1 0 429.454 3.559 50 30 IHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(O)cc1 ZINC000102730379 557371149 /nfs/dbraw/zinc/37/11/49/557371149.db2.gz WBXHEVPLUILGGN-HOGKFDNTSA-N -1 0 439.508 3.804 50 30 IHEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccnc1 ZINC000102741826 557376361 /nfs/dbraw/zinc/37/63/61/557376361.db2.gz NPTMFFIXRPGRFD-IBOXJLQUSA-N -1 0 442.884 3.530 50 30 IHEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(F)c1 ZINC000102748216 557378940 /nfs/dbraw/zinc/37/89/40/557378940.db2.gz JPQCKICCFWDLBX-GROYHEBESA-N -1 0 443.431 3.760 50 30 IHEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102806134 557386839 /nfs/dbraw/zinc/38/68/39/557386839.db2.gz NTFHACAJWGAVGC-WOOAAIBNSA-N -1 0 435.392 3.526 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccco2)nc1C ZINC000102875919 557397128 /nfs/dbraw/zinc/39/71/28/557397128.db2.gz HBVVFYANUPSIMU-IBOXJLQUSA-N -1 0 438.461 3.766 50 30 IHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000102932521 557413030 /nfs/dbraw/zinc/41/30/30/557413030.db2.gz OVRZEWSEIOLBNL-SELCWUDQSA-N -1 0 430.298 3.826 50 30 IHEARM Cc1[n-]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000108250522 557542246 /nfs/dbraw/zinc/54/22/46/557542246.db2.gz FETZLKRMMSTJRD-XLIONFOSSA-N -1 0 429.505 3.767 50 30 IHEARM COc1ccc([O-])c(C(=O)c2cnc3c(c2)c(-c2ccc(F)cc2)c(C#N)c(=O)n3C)c1 ZINC000003324771 562934214 /nfs/dbraw/zinc/93/42/14/562934214.db2.gz GKWYFHWVBFWSJS-UHFFFAOYSA-N -1 0 429.407 3.556 50 30 IHEARM O=c1c2ccc(/C([O-])=N/Cc3ccccn3)cc2nc2sc(Nc3ccccc3)nn21 ZINC000009473866 562971769 /nfs/dbraw/zinc/97/17/69/562971769.db2.gz UEWWXDCHFQBUBI-UHFFFAOYSA-N -1 0 428.477 3.948 50 30 IHEARM N#Cc1cc2c(nc1N1CCN([C@H](C(=O)[O-])c3c[nH]c4ccc(Cl)cc43)CC1)CCCC2 ZINC000032100308 568780353 /nfs/dbraw/zinc/78/03/53/568780353.db2.gz JVUGEEUTLOCLEO-QFIPXVFZSA-N -1 0 449.942 3.915 50 30 IHEARM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1O ZINC000016266150 568875191 /nfs/dbraw/zinc/87/51/91/568875191.db2.gz HPSRQYLOQFWERC-LICLKQGHSA-N -1 0 437.408 3.934 50 30 IHEARM Cc1c(S(=O)(=O)[N-]c2c(C#N)cnn2-c2ccccc2)cnn1-c1ccc(Cl)cc1 ZINC000170609158 569144547 /nfs/dbraw/zinc/14/45/47/569144547.db2.gz TVDTYXAODIDSHO-UHFFFAOYSA-N -1 0 438.900 3.692 50 30 IHEARM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc(OC)c1O ZINC000017045510 569171753 /nfs/dbraw/zinc/17/17/53/569171753.db2.gz HLDXSQDLEKOCEK-OQLLNIDSSA-N -1 0 442.855 3.662 50 30 IHEARM CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1OC ZINC000019973743 569332292 /nfs/dbraw/zinc/33/22/92/569332292.db2.gz AMYYLIQVVVLXDX-UHFFFAOYSA-N -1 0 425.481 3.592 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008740880 569472971 /nfs/dbraw/zinc/47/29/71/569472971.db2.gz WLGAIXSYDUDLJC-LJQANCHMSA-N -1 0 435.392 3.683 50 30 IHEARM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000008914699 569485444 /nfs/dbraw/zinc/48/54/44/569485444.db2.gz KNHTVKFAZOVBHJ-GOSISDBHSA-N -1 0 426.450 3.845 50 30 IHEARM COc1c(F)c(F)c(S(=O)(=O)[N-]c2ccccc2OCC(F)(F)F)c(F)c1F ZINC000024980890 521850012 /nfs/dbraw/zinc/85/00/12/521850012.db2.gz VEFJHBWONGOKMS-UHFFFAOYSA-N -1 0 433.301 3.994 50 30 IHEARM COc1cc(Br)c(S(=O)(=O)[N-]C(=O)c2c(C)oc(C)c2C)cc1OC ZINC000095352923 522023196 /nfs/dbraw/zinc/02/31/96/522023196.db2.gz HIORWGJULPSEGU-UHFFFAOYSA-N -1 0 432.292 3.678 50 30 IHEARM COc1ccc(-c2nc(SCC(=O)N[C@H](C)CCc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000012928858 523223742 /nfs/dbraw/zinc/22/37/42/523223742.db2.gz ZVPHOVUEZDYCMP-MRXNPFEDSA-N -1 0 448.548 3.959 50 30 IHEARM CCn1cc(/C=C2/Oc3c(ccc([O-])c3CN3CCOCC3)C2=O)c2cc(OC)ccc21 ZINC000020647759 523305117 /nfs/dbraw/zinc/30/51/17/523305117.db2.gz RTFJOYSWAPNHLV-FSJBWODESA-N -1 0 434.492 3.824 50 30 IHEARM Cc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)cc2)c(C)c1 ZINC000012925313 525953329 /nfs/dbraw/zinc/95/33/29/525953329.db2.gz MEYJHFASKJNQNA-JXMROGBWSA-N -1 0 427.522 3.685 50 30 IHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2O)cc1OC ZINC000001475976 555701491 /nfs/dbraw/zinc/70/14/91/555701491.db2.gz RFCGGKVYLFCQGL-DJKKODMXSA-N -1 0 435.303 3.975 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000005354852 556047261 /nfs/dbraw/zinc/04/72/61/556047261.db2.gz TUAFOKNIBHRXIE-MRXNPFEDSA-N -1 0 440.412 3.677 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000009370827 556286149 /nfs/dbraw/zinc/28/61/49/556286149.db2.gz HHVSVMWTYZLLRE-AWEZNQCLSA-N -1 0 428.451 3.599 50 30 IHEARM CCCCC(=O)Nc1ccc2nc(N3CCN(C(=O)OCC)CC3)cc(C(=O)[O-])c2c1 ZINC000033010360 556658094 /nfs/dbraw/zinc/65/80/94/556658094.db2.gz KMTGHCICDKSKDY-UHFFFAOYSA-N -1 0 428.489 3.990 50 30 IHEARM Cc1cccc(C(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000033010351 556658147 /nfs/dbraw/zinc/65/81/47/556658147.db2.gz PQRRGFQWQQEKTP-UHFFFAOYSA-N -1 0 443.507 3.529 50 30 IHEARM C#CCOc1ccc(/C=C2/C(=O)[N-]N(c3cc(Cl)cc(Cl)c3)C2=O)cc1OCC ZINC000016192471 557153739 /nfs/dbraw/zinc/15/37/39/557153739.db2.gz CDTPZZXEMDNEOV-IUXPMGMMSA-N -1 0 431.275 3.866 50 30 IHEARM O=C([O-])[C@](F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F ZINC000100912168 557278161 /nfs/dbraw/zinc/27/81/61/557278161.db2.gz IDKRVSCYJNSCJZ-REOHCLBHSA-N -1 0 425.072 3.638 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102511167 557349809 /nfs/dbraw/zinc/34/98/09/557349809.db2.gz JJJOXEDWHXPOPG-NHFXJNLRSA-N -1 0 438.436 3.662 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1OC ZINC000102528806 557354501 /nfs/dbraw/zinc/35/45/01/557354501.db2.gz NNKHHFHJKGDMKS-NHFXJNLRSA-N -1 0 438.411 3.766 50 30 IHEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccs1 ZINC000102752728 557383475 /nfs/dbraw/zinc/38/34/75/557383475.db2.gz PWUWHPYCJHYJJW-IDTYTIONSA-N -1 0 431.470 3.682 50 30 IHEARM COc1cc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000102806360 557387215 /nfs/dbraw/zinc/38/72/15/557387215.db2.gz GOWXPUAKEQFLHE-LFVOPCPISA-N -1 0 440.839 3.977 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102864009 557403745 /nfs/dbraw/zinc/40/37/45/557403745.db2.gz MHEMLEWNMBLNMN-NHFXJNLRSA-N -1 0 438.436 3.662 50 30 IHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102867310 557404801 /nfs/dbraw/zinc/40/48/01/557404801.db2.gz VVNZVEHPDRJYHG-MRJHHRETSA-N -1 0 427.472 3.929 50 30 IHEARM CCCCCCCS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2nnc(CC)s2)cc1 ZINC000241435170 557846376 /nfs/dbraw/zinc/84/63/76/557846376.db2.gz NLHPYZCNJXBHJF-UHFFFAOYSA-N -1 0 446.620 3.613 50 30 IHEARM COc1ccc(NC(=O)c2ccc(C#N)cc2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000002633869 562928928 /nfs/dbraw/zinc/92/89/28/562928928.db2.gz IRDNQQHZNZCUGX-UHFFFAOYSA-N -1 0 425.441 3.759 50 30 IHEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2F)C1=C([O-])c1ccc2c(c1)OCCO2 ZINC000009124037 562967385 /nfs/dbraw/zinc/96/73/85/562967385.db2.gz PJHWKXCJFRNXOK-GOSISDBHSA-N -1 0 438.436 3.836 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001450494 568818092 /nfs/dbraw/zinc/81/80/92/568818092.db2.gz BPFHSQWPXXLMDV-IBGZPJMESA-N -1 0 435.392 3.683 50 30 IHEARM C#CCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)cc1OC ZINC000108831078 568822271 /nfs/dbraw/zinc/82/22/71/568822271.db2.gz GYPCPQJNOQQEHW-HJDVLLJCSA-N -1 0 439.514 3.734 50 30 IHEARM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)ccc1OC ZINC000014398320 568825964 /nfs/dbraw/zinc/82/59/64/568825964.db2.gz RAWGYECCQRLKHT-UHFFFAOYSA-N -1 0 429.523 3.933 50 30 IHEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)C1=O ZINC000015220512 568828314 /nfs/dbraw/zinc/82/83/14/568828314.db2.gz COOJORAEDBCWID-LFIBNONCSA-N -1 0 426.856 3.575 50 30 IHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1O ZINC000015822211 568840068 /nfs/dbraw/zinc/84/00/68/568840068.db2.gz AKFFMMIRCNIZJL-XDHOZWIPSA-N -1 0 436.533 3.968 50 30 IHEARM COc1ccc(N=C2S/C(=C/c3ccc(O[C@H](C)C(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000252619633 569198250 /nfs/dbraw/zinc/19/82/50/569198250.db2.gz LRLKXDRTPVRNAY-RCDVXOBYSA-N -1 0 442.493 3.790 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000008926484 569292462 /nfs/dbraw/zinc/29/24/62/569292462.db2.gz PJWJMTTXEPNUIB-HXUWFJFHSA-N -1 0 438.436 3.818 50 30 IHEARM CSc1[n-]c(=O)c(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1C#N ZINC000095948615 569376425 /nfs/dbraw/zinc/37/64/25/569376425.db2.gz WMEGWPCFBLBVQX-UHFFFAOYSA-N -1 0 441.516 3.751 50 30 IHEARM C[C@H](Sc1nc(-c2ccco2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(Br)cc1 ZINC000031773930 569457363 /nfs/dbraw/zinc/45/73/63/569457363.db2.gz IHBXADGEIHCRDA-JTQLQIEISA-N -1 0 445.298 3.783 50 30 IHEARM CN=C(Nc1ccc(C)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000008430192 569464186 /nfs/dbraw/zinc/46/41/86/569464186.db2.gz MCXNRHZZGYJCDS-INIZCTEOSA-N -1 0 431.901 3.619 50 30 IHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000008996616 569495742 /nfs/dbraw/zinc/49/57/42/569495742.db2.gz MTFUFKZPQREKEP-FQEVSTJZSA-N -1 0 438.411 3.922 50 30 IHEARM COc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000009110305 569502164 /nfs/dbraw/zinc/50/21/64/569502164.db2.gz HBBKKCFUZYVMAD-AWEZNQCLSA-N -1 0 429.479 3.645 50 30 IHEARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000009113698 132303434 /nfs/dbraw/zinc/30/34/34/132303434.db2.gz LVONVFQZYTZXBC-MTJSOVHGSA-N -1 0 444.491 3.936 50 30 IHEARM CC(=O)c1cc(S(=O)(=O)[N-]c2ncccc2OCCCC#N)ccc1Br ZINC000095466406 518290444 /nfs/dbraw/zinc/29/04/44/518290444.db2.gz PHBRMTHGKATLAB-UHFFFAOYSA-N -1 0 438.303 3.530 50 30 IHEARM C=CCSc1nnc2c(n1)O[C@H](c1ccc(C(=O)[O-])cc1)N(C(C)=O)c1ccccc1-2 ZINC000002470523 519092889 /nfs/dbraw/zinc/09/28/89/519092889.db2.gz JLVODFPKURFHLS-HXUWFJFHSA-N -1 0 434.477 3.959 50 30 IHEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/C2=Cc4ccccc4O[C@@H]2C)O3)CC1 ZINC000020612175 521686779 /nfs/dbraw/zinc/68/67/79/521686779.db2.gz ZYVSSGXGDILMNV-WMWHPZEKSA-N -1 0 432.520 3.853 50 30 biogenic IHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000013549340 522170647 /nfs/dbraw/zinc/17/06/47/522170647.db2.gz ZEVDYLAIIAEYCX-FQEVSTJZSA-N -1 0 432.407 3.790 50 30 IHEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/C=C/c1ccccc1OC)O2 ZINC000013654798 523716871 /nfs/dbraw/zinc/71/68/71/523716871.db2.gz SAVBEKSNAVPYJG-JMESJSMXSA-N -1 0 439.508 3.668 50 30 IHEARM COc1ccc([N+](=O)[O-])cc1N=Nc1c(C)[n-]n(-c2nc(-c3ccccc3)cs2)c1=O ZINC000012403901 525465494 /nfs/dbraw/zinc/46/54/94/525465494.db2.gz YJXQUORZADPXLZ-NKFKGCMQSA-N -1 0 436.453 3.918 50 30 IHEARM O=C([O-])c1cccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)c1 ZINC000100822394 526391905 /nfs/dbraw/zinc/39/19/05/526391905.db2.gz JXDMTMODWGATEM-QJOMJCCJSA-N -1 0 438.486 3.817 50 30 IHEARM COc1cccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000001450470 555699596 /nfs/dbraw/zinc/69/95/96/555699596.db2.gz PPTRYDIUPGIRQN-IBGZPJMESA-N -1 0 438.411 3.922 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000005354864 556047338 /nfs/dbraw/zinc/04/73/38/556047338.db2.gz TUAFOKNIBHRXIE-INIZCTEOSA-N -1 0 440.412 3.677 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000006444655 556087899 /nfs/dbraw/zinc/08/78/99/556087899.db2.gz ZLVIIKJFEVNFHE-QGZVFWFLSA-N -1 0 425.441 3.777 50 30 IHEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)n1 ZINC000008576347 556187627 /nfs/dbraw/zinc/18/76/27/556187627.db2.gz LJSPHTJCTZQJEB-QXMHVHEDSA-N -1 0 426.473 3.842 50 30 IHEARM CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000009311631 556279952 /nfs/dbraw/zinc/27/99/52/556279952.db2.gz YQPVNYZUIOCCLF-HWQJWEFDSA-N -1 0 430.457 3.968 50 30 IHEARM O=c1c(N=Nc2cccc([N+](=O)[O-])c2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000252629766 556693488 /nfs/dbraw/zinc/69/34/88/556693488.db2.gz UNJBALKUUCZFJI-UHFFFAOYSA-N -1 0 430.380 3.722 50 30 IHEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000013732063 556720837 /nfs/dbraw/zinc/72/08/37/556720837.db2.gz WUZFGOKHFGHUTR-MRXNPFEDSA-N -1 0 443.506 3.708 50 30 IHEARM COc1cc(OC)nc(Oc2cccc(Cl)c2C(=O)[N-]S(=O)(=O)C2CCCC2)n1 ZINC000096602330 556838102 /nfs/dbraw/zinc/83/81/02/556838102.db2.gz BIGBQDAVYFPYPZ-UHFFFAOYSA-N -1 0 441.893 3.517 50 30 IHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019792833 556915711 /nfs/dbraw/zinc/91/57/11/556915711.db2.gz DMLBINWMTHIKHN-GOSISDBHSA-N -1 0 444.827 3.691 50 30 IHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc2c(c1)OCCO2 ZINC000102544393 557348719 /nfs/dbraw/zinc/34/87/19/557348719.db2.gz QTZRRINCRZMGRC-GHNGSUTGSA-N -1 0 438.436 3.680 50 30 IHEARM CCOc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)c1 ZINC000102618746 557359653 /nfs/dbraw/zinc/35/96/53/557359653.db2.gz XKWDIZVMNVLSEY-DPEHCCBOSA-N -1 0 443.506 3.878 50 30 IHEARM CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000102609052 557360611 /nfs/dbraw/zinc/36/06/11/557360611.db2.gz UEUQXYKBMHUSOI-HOGKFDNTSA-N -1 0 436.508 3.819 50 30 IHEARM COc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000102702115 557365785 /nfs/dbraw/zinc/36/57/85/557365785.db2.gz HXIJDILNMOHWEP-GROYHEBESA-N -1 0 426.450 3.688 50 30 IHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102804479 557386579 /nfs/dbraw/zinc/38/65/79/557386579.db2.gz UEIHGUPGTKCJBI-WOOAAIBNSA-N -1 0 436.395 3.535 50 30 IHEARM COc1cc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000102806363 557387279 /nfs/dbraw/zinc/38/72/79/557387279.db2.gz GOWXPUAKEQFLHE-WOOAAIBNSA-N -1 0 440.839 3.977 50 30 IHEARM O=C([O-])c1ccccc1NC(=S)N[C@@H](NC(=O)c1ccco1)C(Cl)(Cl)Cl ZINC000008686884 562962927 /nfs/dbraw/zinc/96/29/27/562962927.db2.gz OQBWQDBANSEVKC-CYBMUJFWSA-N -1 0 436.704 3.611 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000006143929 568845830 /nfs/dbraw/zinc/84/58/30/568845830.db2.gz NKZQWOKQSKMBBU-AWEZNQCLSA-N -1 0 428.451 3.599 50 30 IHEARM COc1cc([N+](=O)[O-])cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1[O-] ZINC000001846475 568916577 /nfs/dbraw/zinc/91/65/77/568916577.db2.gz RJKMUFMGQJIABV-FOKLQQMPSA-N -1 0 425.363 3.915 50 30 IHEARM CC[C@@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1cc(C)on1 ZINC000002104911 569180254 /nfs/dbraw/zinc/18/02/54/569180254.db2.gz WRDITJXQEJDYMS-OAHLLOKOSA-N -1 0 425.470 3.535 50 30 IHEARM COc1cc([N+](=O)[O-])ccc1N=Nc1c(C)[n-]n(-c2nc(-c3ccccc3)cs2)c1=O ZINC000252616110 569197661 /nfs/dbraw/zinc/19/76/61/569197661.db2.gz JXCVHPDWSHCSOK-UHFFFAOYSA-N -1 0 436.453 3.918 50 30 IHEARM COc1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCCC3)n2)cc1 ZINC000252627757 569203520 /nfs/dbraw/zinc/20/35/20/569203520.db2.gz SAZWCCCPOJQHKH-UHFFFAOYSA-N -1 0 448.487 3.968 50 30 IHEARM COc1ccc(C(=O)/C=C/c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])cc1CC(=O)[O-] ZINC000011331813 569302026 /nfs/dbraw/zinc/30/20/26/569302026.db2.gz UVNDPFQHNFRKQR-HWKANZROSA-N -1 0 437.351 3.737 50 30 IHEARM O=C([O-])[C@H](CNC(=O)c1nnn(-c2ccc(F)cc2)c1C(F)(F)F)Cc1ccccc1 ZINC000328594921 569317712 /nfs/dbraw/zinc/31/77/12/569317712.db2.gz GBFSKJHQVYXTEP-ZDUSSCGKSA-N -1 0 436.365 3.673 50 30 IHEARM O=C([O-])COc1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1 ZINC000008695536 569470219 /nfs/dbraw/zinc/47/02/19/569470219.db2.gz DHHBQBNKDFUENU-BUVRLJJBSA-N -1 0 447.499 3.515 50 30 IHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008739363 569472798 /nfs/dbraw/zinc/47/27/98/569472798.db2.gz NWUFWEVSYWQEEX-HXUWFJFHSA-N -1 0 448.431 3.561 50 30 IHEARM COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000009110304 569502111 /nfs/dbraw/zinc/50/21/11/569502111.db2.gz HBBKKCFUZYVMAD-CQSZACIVSA-N -1 0 429.479 3.645 50 30 IHEARM C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)nnc1-c1ccncc1 ZINC000009236081 569514156 /nfs/dbraw/zinc/51/41/56/569514156.db2.gz IATPWXQBTVYLBZ-UHFFFAOYSA-N -1 0 429.889 3.609 50 30 IHEARM CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])cc(OCC)c2[O-])sc2c1CCN(C)C2 ZINC000009348164 569524409 /nfs/dbraw/zinc/52/44/09/569524409.db2.gz QYHLBPVKYPXIDE-UFFVCSGVSA-N -1 0 433.486 3.676 50 30 IHEARM C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(CC)cc2)nc2cc(C(=O)[O-])ccc2c1=O ZINC000009587300 569549794 /nfs/dbraw/zinc/54/97/94/569549794.db2.gz QYDNQODSMGYPPT-AWEZNQCLSA-N -1 0 437.521 3.962 50 30 IHEARM C=CCN1C(=O)COc2ccc(-c3csc([N-]S(=O)(=O)c4ccc(C)cc4)n3)cc21 ZINC000019820197 569582821 /nfs/dbraw/zinc/58/28/21/569582821.db2.gz LMGSHALHCNPIIZ-UHFFFAOYSA-N -1 0 441.534 3.831 50 30 IHEARM C=CCCC(=O)NCc1cc([N-]S(=O)(=O)c2ccccc2Cl)cc(C(=O)OC)c1 ZINC000012246703 518694560 /nfs/dbraw/zinc/69/45/60/518694560.db2.gz FIWCKPBBLVKACV-UHFFFAOYSA-N -1 0 436.917 3.510 50 30 IHEARM CCOC(=O)N1CCN(Cc2c3c(c(C)cc2[O-])C(=O)/C(=C/c2cccs2)O3)CC1 ZINC000094993327 520954817 /nfs/dbraw/zinc/95/48/17/520954817.db2.gz VAOCNLYEMGUMMH-PDGQHHTCSA-N -1 0 428.510 3.652 50 30 IHEARM COc1ccc(C(=O)/C=C\c2cn(CCC(=O)[O-])nc2-c2ccc(OC)c(OC)c2)cc1 ZINC000012377790 523546625 /nfs/dbraw/zinc/54/66/25/523546625.db2.gz DAFDHAJKWWZYJS-POHAHGRESA-N -1 0 436.464 3.947 50 30 IHEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000020650495 523718908 /nfs/dbraw/zinc/71/89/08/523718908.db2.gz BPCMLZAYQKZXQE-OEAKJJBVSA-N -1 0 436.508 3.595 50 30 IHEARM O=C([O-])COc1ccc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 ZINC000000665802 527617902 /nfs/dbraw/zinc/61/79/02/527617902.db2.gz PDRDJMMDVAHCEE-UHFFFAOYSA-N -1 0 446.297 3.614 50 30 IHEARM C=CCOc1ccc(-c2nnc(CCC(=O)N[C@@H](C)c3ccccc3)c(=O)[n-]2)cc1OC ZINC000034766166 555906371 /nfs/dbraw/zinc/90/63/71/555906371.db2.gz QGLWCRRPLIZIJT-INIZCTEOSA-N -1 0 434.496 3.628 50 30 IHEARM CCOc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(C#N)ccc4[O-])cc3C2=O)cc1 ZINC000072311687 556588223 /nfs/dbraw/zinc/58/82/23/556588223.db2.gz IZJNPNZYZRRBNU-UHFFFAOYSA-N -1 0 427.416 3.715 50 30 IHEARM Cc1cccc(COn2cccc(/C([O-])=N/c3nc4ccc([N+](=O)[O-])cc4s3)c2=O)c1 ZINC000020356163 557010241 /nfs/dbraw/zinc/01/02/41/557010241.db2.gz SHQLGCLKKBPCDY-UHFFFAOYSA-N -1 0 436.449 3.940 50 30 IHEARM COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000102592055 557356988 /nfs/dbraw/zinc/35/69/88/557356988.db2.gz YYTFXZNBSPRJAZ-MRPLLJTBSA-N -1 0 445.547 3.956 50 30 IHEARM COc1cccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nnc(SC)s2)c1 ZINC000102593286 557357164 /nfs/dbraw/zinc/35/71/64/557357164.db2.gz MLVYLJYNNZJGEJ-IDTYTIONSA-N -1 0 443.506 3.796 50 30 IHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000102613513 557359107 /nfs/dbraw/zinc/35/91/07/557359107.db2.gz GOIHUCCGXXYVCZ-DPEHCCBOSA-N -1 0 443.506 3.796 50 30 IHEARM Cc1[n-]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000108250525 557542216 /nfs/dbraw/zinc/54/22/16/557542216.db2.gz FETZLKRMMSTJRD-YLJYHZDGSA-N -1 0 429.505 3.767 50 30 IHEARM C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O ZINC000009323445 568818729 /nfs/dbraw/zinc/81/87/29/568818729.db2.gz QYSSBCZUUYLDHL-LICLKQGHSA-N -1 0 442.855 3.705 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2F)cc1 ZINC000001464719 568820235 /nfs/dbraw/zinc/82/02/35/568820235.db2.gz NABKYTSTRNLAOR-QGZVFWFLSA-N -1 0 425.441 3.777 50 30 IHEARM CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)[N-]c2ccc(C#N)cc2)c1 ZINC000065116184 569107202 /nfs/dbraw/zinc/10/72/02/569107202.db2.gz OIJHODLXYQSZFB-UHFFFAOYSA-N -1 0 440.481 3.543 50 30 IHEARM COc1cc(-c2nc3ccccn3c2N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])ccc1O ZINC000252604660 569194308 /nfs/dbraw/zinc/19/43/08/569194308.db2.gz GCJWFZXXBHHYOI-UHFFFAOYSA-N -1 0 449.379 3.988 50 30 IHEARM COc1cc([N-]S(=O)(=O)c2ccc(/N=C/c3cccc(Cl)c3)cc2)nc(OC)n1 ZINC000002217862 569204023 /nfs/dbraw/zinc/20/40/23/569204023.db2.gz QFDHHIPSKYJCEQ-CIAFOILYSA-N -1 0 432.889 3.699 50 30 IHEARM Cc1nc2cc(NC(=O)CSc3[n-]c(=O)cc(C)c3C#N)ccc2n1-c1ccccc1 ZINC000008746084 569290345 /nfs/dbraw/zinc/29/03/45/569290345.db2.gz PGZMYIAADDMJGQ-UHFFFAOYSA-N -1 0 429.505 3.933 50 30 IHEARM CN=C(Nc1ccc(C)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000002738967 569419841 /nfs/dbraw/zinc/41/98/41/569419841.db2.gz MCXNRHZZGYJCDS-MRXNPFEDSA-N -1 0 431.901 3.810 50 30 IHEARM COc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000008827819 569477713 /nfs/dbraw/zinc/47/77/13/569477713.db2.gz DGMLURJGNIXRAB-QGZVFWFLSA-N -1 0 426.450 3.845 50 30 IHEARM Cc1ccc(NC(=O)C2=C(C)Nc3c(C#N)cnn3[C@H]2c2ccc(C(=O)[O-])cc2)c(C)c1 ZINC000008992008 569495304 /nfs/dbraw/zinc/49/53/04/569495304.db2.gz JDZHYJWQNBKHLL-NRFANRHFSA-N -1 0 427.464 3.997 50 30 IHEARM COc1cccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nnc(SC)s2)c1 ZINC000009540806 569545816 /nfs/dbraw/zinc/54/58/16/569545816.db2.gz OOHYCPFCUWIZOQ-HNNXBMFYSA-N -1 0 443.506 3.953 50 30 IHEARM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC ZINC000009991368 569576890 /nfs/dbraw/zinc/57/68/90/569576890.db2.gz SWEBWCGHJTXKEF-GOSISDBHSA-N -1 0 437.477 3.647 50 30 IHEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1Br ZINC000002936333 519014632 /nfs/dbraw/zinc/01/46/32/519014632.db2.gz SMIODVSMKAWCIX-LFIBNONCSA-N -1 0 441.281 3.989 50 30 IHEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000013400022 520899590 /nfs/dbraw/zinc/89/95/90/520899590.db2.gz NXFGKGXCQVROSM-GIVPXCGWSA-N -1 0 443.532 3.866 50 30 IHEARM CN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cccc(Br)c2)O3)CC1 ZINC000020503319 523909070 /nfs/dbraw/zinc/90/90/70/523909070.db2.gz NHVINYOPMUQVNI-UNOMPAQXSA-N -1 0 429.314 3.518 50 30 IHEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(F)c1 ZINC000013690345 524297345 /nfs/dbraw/zinc/29/73/45/524297345.db2.gz AJSVMNHVABCCEI-QGZVFWFLSA-N -1 0 443.431 3.916 50 30 IHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009339981 527584800 /nfs/dbraw/zinc/58/48/00/527584800.db2.gz XDQYDMRTAFCGIE-SELCWUDQSA-N -1 0 444.827 3.535 50 30 IHEARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O ZINC000009446741 527649135 /nfs/dbraw/zinc/64/91/35/527649135.db2.gz GNMTVCBCDVXQBQ-UOIFGXKSSA-N -1 0 449.484 3.555 50 30 IHEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000000715098 555548317 /nfs/dbraw/zinc/54/83/17/555548317.db2.gz DOVAJWWOCZXUPI-MRXNPFEDSA-N -1 0 425.397 3.973 50 30 IHEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)c(O)c(OC)c2)c1 ZINC000001478955 555701958 /nfs/dbraw/zinc/70/19/58/555701958.db2.gz GCAYIWOZPGVZHH-DJKKODMXSA-N -1 0 435.303 3.975 50 30 IHEARM O=C([O-])[C@H](Cc1ccccc1)NC(=NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000006133854 556076792 /nfs/dbraw/zinc/07/67/92/556076792.db2.gz ACNOQWFJWUOXNM-FQEVSTJZSA-N -1 0 442.924 3.761 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000009370825 556286205 /nfs/dbraw/zinc/28/62/05/556286205.db2.gz HHVSVMWTYZLLRE-CQSZACIVSA-N -1 0 428.451 3.599 50 30 IHEARM CCc1ccc2nc3[n-]c(NN=Cc4cc(Br)c(O)c(OC)c4)nnc-3c2c1 ZINC000015015550 556484824 /nfs/dbraw/zinc/48/48/24/556484824.db2.gz CWPMDLRGTLTDGU-ZVBGSRNCSA-N -1 0 441.289 3.991 50 30 IHEARM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000019638971 556836636 /nfs/dbraw/zinc/83/66/36/556836636.db2.gz XSJRWKWAXJNZPG-OPAMFIHVSA-N -1 0 434.448 3.835 50 30 IHEARM COc1cc(/C=N/CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c([O-])c([N+](=O)[O-])c1 ZINC000019849697 556930347 /nfs/dbraw/zinc/93/03/47/556930347.db2.gz XUUJEEMOXHYIAY-ZVBGSRNCSA-N -1 0 428.323 3.767 50 30 IHEARM CCOc1cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc(Br)c1O ZINC000016688237 557155810 /nfs/dbraw/zinc/15/58/10/557155810.db2.gz WQABGCLAYDPFDE-AWQFTUOYSA-N -1 0 427.262 3.819 50 30 IHEARM O=c1c(N=Nc2ccccc2[N+](=O)[O-])c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000100005959 557236904 /nfs/dbraw/zinc/23/69/04/557236904.db2.gz IZBCTDWCCPKPPK-BSYVCWPDSA-N -1 0 430.380 3.722 50 30 IHEARM COc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)c1 ZINC000102575670 557354723 /nfs/dbraw/zinc/35/47/23/557354723.db2.gz KTJBPSLKZWPMGX-MRPLLJTBSA-N -1 0 445.547 3.956 50 30 IHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102806349 557387161 /nfs/dbraw/zinc/38/71/61/557387161.db2.gz BWPIHWLOMVIHSZ-HVESIFNPSA-N -1 0 425.441 3.621 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2)nc1C ZINC000102859472 557399489 /nfs/dbraw/zinc/39/94/89/557399489.db2.gz QQGNYCZXZJXBGW-DPEHCCBOSA-N -1 0 440.502 3.926 50 30 IHEARM O=C([O-])c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102885061 557409461 /nfs/dbraw/zinc/40/94/61/557409461.db2.gz PQCCELDMZMMHEU-YDJIHCHBSA-N -1 0 444.399 3.919 50 30 IHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@H]1c1cccc(Br)c1 ZINC000102930030 557413582 /nfs/dbraw/zinc/41/35/82/557413582.db2.gz SJMQKRNPZCWTMQ-SELCWUDQSA-N -1 0 446.297 3.526 50 30 IHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1O ZINC000009311416 568818431 /nfs/dbraw/zinc/81/84/31/568818431.db2.gz ALEXYRAPLBJBAW-UYRXBGFRSA-N -1 0 436.464 3.585 50 30 IHEARM C=CCN1C(=O)[N-]C(=O)C(=C2C[C@@H](c3ccc(OCC)cc3)N(c3ccccc3)N2)C1=O ZINC000016995587 568830343 /nfs/dbraw/zinc/83/03/43/568830343.db2.gz ZDTKBKANLHCMIK-LCPUNJGISA-N -1 0 432.480 3.900 50 30 IHEARM COc1cc(-c2nc3ccccn3c2/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])ccc1O ZINC000003068514 569213167 /nfs/dbraw/zinc/21/31/67/569213167.db2.gz GCJWFZXXBHHYOI-SSDVNMTOSA-N -1 0 449.379 3.988 50 30 IHEARM C=CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1OC ZINC000019913924 569331937 /nfs/dbraw/zinc/33/19/37/569331937.db2.gz KEMKORTWXUUKMS-UHFFFAOYSA-N -1 0 437.492 3.758 50 30 IHEARM COC(=O)c1ccc(COc2ccc(C=Nn3c(=S)[n-]nc3C(F)(F)Cl)cc2)o1 ZINC000002792746 569421926 /nfs/dbraw/zinc/42/19/26/569421926.db2.gz CIMPHYIACACXSR-ODCIPOBUSA-N -1 0 442.831 3.696 50 30 IHEARM CC(O)=C1C(=O)C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000008846452 569479059 /nfs/dbraw/zinc/47/90/59/569479059.db2.gz BKGMWZQAVANGDC-GOSISDBHSA-N -1 0 436.247 3.946 50 30 IHEARM N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccccc3)c(C#N)c(=O)[n-]1)CCCC2 ZINC000009042002 569497680 /nfs/dbraw/zinc/49/76/80/569497680.db2.gz BDHJZIIJBCZMHT-UHFFFAOYSA-N -1 0 447.545 3.851 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C)cc2)s1 ZINC000009424019 569533002 /nfs/dbraw/zinc/53/30/02/569533002.db2.gz QGOVWOQNMQMCBI-LJQANCHMSA-N -1 0 449.488 3.709 50 30 IHEARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)Nc1cccc(C#N)c1 ZINC000009580852 569548893 /nfs/dbraw/zinc/54/88/93/569548893.db2.gz PYPOYQNOYHQTHA-UHFFFAOYSA-N -1 0 436.449 3.828 50 30 IHEARM C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(Cc3ccccc3)c3cc(C(=O)[O-])ccc23)CC1 ZINC000036359569 518603380 /nfs/dbraw/zinc/60/33/80/518603380.db2.gz SXJANFRLHIJOEQ-XMMPIXPASA-N -1 0 447.535 3.707 50 30 IHEARM CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(C(=O)[O-])c3)CC(=O)N2CC)cc1 ZINC000013423931 520860870 /nfs/dbraw/zinc/86/08/70/520860870.db2.gz TWSJJDSJOYUELN-LWVPEANGSA-N -1 0 441.509 3.764 50 30 IHEARM CN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccccc2Br)O3)CC1 ZINC000020518706 523908656 /nfs/dbraw/zinc/90/86/56/523908656.db2.gz QWYVXQQOVHPFCF-UNOMPAQXSA-N -1 0 429.314 3.518 50 30 IHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)n1 ZINC000012689206 526400668 /nfs/dbraw/zinc/40/06/68/526400668.db2.gz DJLKGQAMQSSYJV-IBGZPJMESA-N -1 0 433.489 3.761 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009019089 527579285 /nfs/dbraw/zinc/57/92/85/527579285.db2.gz XVGRBGJYDKFPOI-HXUWFJFHSA-N -1 0 438.436 3.818 50 30 IHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020057098 527584386 /nfs/dbraw/zinc/58/43/86/527584386.db2.gz JUWWZFRWUOKJRO-SFHVURJKSA-N -1 0 444.827 3.691 50 30 IHEARM O=C([O-])[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)c1ccccc1 ZINC000033549866 527650142 /nfs/dbraw/zinc/65/01/42/527650142.db2.gz MKOMZJSNBAUGTQ-JCAJYURWSA-N -1 0 435.457 3.685 50 30 IHEARM CC1(C)Cc2c(C#N)c(S[C@H](C(=O)[O-])c3ccccc3)nc(N3CCOCC3)c2CO1 ZINC000004665342 534944326 /nfs/dbraw/zinc/94/43/26/534944326.db2.gz FFHPYSKSADXQGG-IBGZPJMESA-N -1 0 439.537 3.559 50 30 IHEARM CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(O[C@@H](C)C(=O)[O-])c(OC)c3)S2)cc1 ZINC000002098042 555742403 /nfs/dbraw/zinc/74/24/03/555742403.db2.gz CYAXVWMHSZMSEM-QXGSTRBFSA-N -1 0 442.493 3.837 50 30 IHEARM Cc1[n-]n(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(=O)c1N=Nc1ccc(N(C)C)cc1 ZINC000013942495 556339797 /nfs/dbraw/zinc/33/97/97/556339797.db2.gz MRNOEGFSEXQRDX-CLCOLTQESA-N -1 0 449.496 3.975 50 30 IHEARM COc1ccc(/C=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3[O-])C2=O)c(OC)c1 ZINC000016692851 556627904 /nfs/dbraw/zinc/62/79/04/556627904.db2.gz RYYLHTBDRRUJCP-NOZSGHIMSA-N -1 0 445.478 3.553 50 30 IHEARM COc1ccc(/N=C2\S/C(=C\c3ccc(O[C@@H](C)C(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000018265175 557254552 /nfs/dbraw/zinc/25/45/52/557254552.db2.gz LRLKXDRTPVRNAY-YOZGCZRKSA-N -1 0 442.493 3.790 50 30 IHEARM CC(=O)NCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000101478590 557287704 /nfs/dbraw/zinc/28/77/04/557287704.db2.gz SKORQYACHXSUIW-GHNGSUTGSA-N -1 0 433.291 3.551 50 30 IHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(C)o2)nc1C ZINC000102537094 557345973 /nfs/dbraw/zinc/34/59/73/557345973.db2.gz VPNUWGKNUBQJJK-IDTYTIONSA-N -1 0 442.449 3.749 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(C)o2)nc1C ZINC000102697624 557365053 /nfs/dbraw/zinc/36/50/53/557365053.db2.gz GWXMCDNACKKWGB-MRPLLJTBSA-N -1 0 444.490 3.827 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1OC ZINC000102804660 557386727 /nfs/dbraw/zinc/38/67/27/557386727.db2.gz IIEYQBNZAKPWSI-NHFXJNLRSA-N -1 0 438.411 3.766 50 30 IHEARM COc1cccc(N=Nc2c(C)[n-]n(-c3nc(-c4cccc([N+](=O)[O-])c4)cs3)c2=O)c1 ZINC000100373541 557401502 /nfs/dbraw/zinc/40/15/02/557401502.db2.gz JKMBUPBIYBDBBX-PTGBLXJZSA-N -1 0 436.453 3.918 50 30 IHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccccc2)nc1C ZINC000102882007 557408080 /nfs/dbraw/zinc/40/80/80/557408080.db2.gz UGSHFDRODWZOQF-UYTDBDHRSA-N -1 0 438.461 3.848 50 30 IHEARM CCOc1cccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000006197085 562946501 /nfs/dbraw/zinc/94/65/01/562946501.db2.gz YGAQKCHQQVDBPL-QGZVFWFLSA-N -1 0 425.466 3.930 50 30 IHEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC ZINC000006508342 568806519 /nfs/dbraw/zinc/80/65/19/568806519.db2.gz BFXIVWPVBAIQIM-RGEXLXHISA-N -1 0 436.464 3.715 50 30 IHEARM C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OCC ZINC000009310764 568818256 /nfs/dbraw/zinc/81/82/56/568818256.db2.gz JGQOIXVXJQNQML-XSFVSMFZSA-N -1 0 448.450 3.631 50 30 IHEARM COc1ccc(CN=Nc2cc(C)nc([N-]S(=O)(=O)c3ccccc3Cl)n2)cc1 ZINC000252679514 569210660 /nfs/dbraw/zinc/21/06/60/569210660.db2.gz NPOIHHJRIANHIG-UHFFFAOYSA-N -1 0 431.905 3.694 50 30 IHEARM C=CCNC(=O)c1ccc(Cn2c(=O)c3cc(OCC)c(OCC)cc3[n-]c2=S)cc1 ZINC000003010219 569435339 /nfs/dbraw/zinc/43/53/39/569435339.db2.gz BKZCBTWGERDYSU-UHFFFAOYSA-N -1 0 439.537 3.821 50 30 IHEARM N#CCCN(C(=O)CSc1ncc(C(=O)[O-])n1-c1ccc(F)cc1)c1ccccc1F ZINC000003325213 569446152 /nfs/dbraw/zinc/44/61/52/569446152.db2.gz VDSBHYXBUKTEOJ-UHFFFAOYSA-N -1 0 442.447 3.888 50 30 IHEARM COc1ccccc1NC(=O)COc1ccc(C=NNc2cccc(C(=O)[O-])c2)cc1OC ZINC000032465087 569461844 /nfs/dbraw/zinc/46/18/44/569461844.db2.gz WWMITYYOBFCVRL-QFEZKATASA-N -1 0 449.463 3.866 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1OC ZINC000009185644 569510149 /nfs/dbraw/zinc/51/01/49/569510149.db2.gz ATOISKIURNCVIY-FQEVSTJZSA-N -1 0 438.411 3.922 50 30 IHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1 ZINC000009466725 569538233 /nfs/dbraw/zinc/53/82/33/569538233.db2.gz LRDVTANBMXOFDJ-SFHVURJKSA-N -1 0 443.488 3.733 50 30 IHEARM C=CCN1C(=O)[N-]C(=O)C(=C2C[C@H](c3ccc(OCC)cc3)N(c3ccccc3)N2)C1=O ZINC000009486894 569539663 /nfs/dbraw/zinc/53/96/63/569539663.db2.gz ZDTKBKANLHCMIK-GOBJLOIFSA-N -1 0 432.480 3.900 50 30 IHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3CC)C2=O)cc(OCC)c1O ZINC000022238475 519126041 /nfs/dbraw/zinc/12/60/41/519126041.db2.gz PFKMIAYMCCOEGR-QGOAFFKASA-N -1 0 436.533 3.913 50 30 IHEARM CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2CC)cc1 ZINC000013424095 520861266 /nfs/dbraw/zinc/86/12/66/520861266.db2.gz CFANRNIXWPWOAB-LWVPEANGSA-N -1 0 441.509 3.764 50 30 IHEARM CCN1C(=O)/C(=C\c2cccc(OCC(=O)[O-])c2)S/C1=N/c1ccc(C(=O)OC)cc1 ZINC000100233400 521517465 /nfs/dbraw/zinc/51/74/65/521517465.db2.gz BJVQLENFOSRFOL-FOKRSCQRSA-N -1 0 440.477 3.561 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000013570542 523565939 /nfs/dbraw/zinc/56/59/39/523565939.db2.gz BRZIYNQIZLMQKJ-HXUWFJFHSA-N -1 0 449.419 3.991 50 30 IHEARM COc1ccccc1N=Nc1c(C)[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1=O ZINC000012275808 524533005 /nfs/dbraw/zinc/53/30/05/524533005.db2.gz UGDMZERNVABDGD-NKFKGCMQSA-N -1 0 436.453 3.918 50 30 IHEARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=S)NC[C@@H]2CCCO2)ccc1C ZINC000013598446 524642037 /nfs/dbraw/zinc/64/20/37/524642037.db2.gz ROLULHMMOUMWLO-INIZCTEOSA-N -1 0 435.571 3.681 50 30 IHEARM O=C(CSc1ccc(Br)cc1)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000095350664 527159320 /nfs/dbraw/zinc/15/93/20/527159320.db2.gz RAMWLJBEVDIUKZ-UHFFFAOYSA-N -1 0 444.328 3.658 50 30 IHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)cc1OC ZINC000000624385 555511774 /nfs/dbraw/zinc/51/17/74/555511774.db2.gz HKDLXRAJPWSUJA-GOSISDBHSA-N -1 0 437.477 3.647 50 30 IHEARM COc1ccc(OC)c([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000001109492 555630837 /nfs/dbraw/zinc/63/08/37/555630837.db2.gz GYNRRXBYAWRAFE-SFHVURJKSA-N -1 0 426.450 3.845 50 30 IHEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000001153974 555657902 /nfs/dbraw/zinc/65/79/02/555657902.db2.gz HLUVLPUSWNGFKB-KRWDZBQOSA-N -1 0 436.811 3.821 50 30 IHEARM Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)cc(Br)c2[O-])cc1 ZINC000001214089 555683389 /nfs/dbraw/zinc/68/33/89/555683389.db2.gz VWMCDTZTQNTHQB-CAOOACKPSA-N -1 0 448.136 3.538 50 30 IHEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(OC)c(OCc3ccc(Cl)cc3)c2)C1=O ZINC000002844704 556147857 /nfs/dbraw/zinc/14/78/57/556147857.db2.gz VIONZTCQPCRUDV-GZTJUZNOSA-N -1 0 426.856 3.575 50 30 IHEARM CCOc1cc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000008913976 556232116 /nfs/dbraw/zinc/23/21/16/556232116.db2.gz OPGFEKQPAUTTQR-GOSISDBHSA-N -1 0 426.450 3.932 50 30 IHEARM CCc1ccc(N2C(=O)C(=CNc3ccc(Br)cc3)C(=O)[N-]C2=S)cc1 ZINC000009323906 556281712 /nfs/dbraw/zinc/28/17/12/556281712.db2.gz UNHXCVDFLHNTQU-BTZNOAQDSA-N -1 0 430.327 3.778 50 30 IHEARM COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc(Br)c1O ZINC000015931989 556565413 /nfs/dbraw/zinc/56/54/13/556565413.db2.gz DWUXTONVXGOPRB-ZSOIEALJSA-N -1 0 449.282 3.753 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000020101407 556980256 /nfs/dbraw/zinc/98/02/56/556980256.db2.gz XIFZHTPMZDKPPS-HXUWFJFHSA-N -1 0 438.436 3.818 50 30 IHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000100006139 557237349 /nfs/dbraw/zinc/23/73/49/557237349.db2.gz FMCMZHJTXJQQCN-YZGWKJHDSA-N -1 0 429.505 3.558 50 30 IHEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccccc1 ZINC000101100251 557255426 /nfs/dbraw/zinc/25/54/26/557255426.db2.gz GEQAJIAIEGEVPI-HVESIFNPSA-N -1 0 436.265 3.865 50 30 IHEARM O=C([O-])[C@@](F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F ZINC000100912170 557278136 /nfs/dbraw/zinc/27/81/36/557278136.db2.gz IDKRVSCYJNSCJZ-UWTATZPHSA-N -1 0 425.072 3.638 50 30 IHEARM COc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)c1OC ZINC000102738729 557380137 /nfs/dbraw/zinc/38/01/37/557380137.db2.gz JBSMWQMBAUELQT-DPEHCCBOSA-N -1 0 443.506 3.552 50 30 IHEARM COc1ccc([C@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102800649 557390509 /nfs/dbraw/zinc/39/05/09/557390509.db2.gz AZLNXSPQGZYYTR-HVESIFNPSA-N -1 0 437.433 3.686 50 30 IHEARM CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(O[C@H](C)C(=O)[O-])c(OC)c3)S2)cc1 ZINC000033469788 557401228 /nfs/dbraw/zinc/40/12/28/557401228.db2.gz CYAXVWMHSZMSEM-KZKLBEMASA-N -1 0 442.493 3.837 50 30 IHEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102886998 557409694 /nfs/dbraw/zinc/40/96/94/557409694.db2.gz ZHOKZSISARBYMS-YDJIHCHBSA-N -1 0 438.436 3.918 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccco2)nc1C ZINC000009233266 562968332 /nfs/dbraw/zinc/96/83/32/562968332.db2.gz VNNRHPIKLZWVGW-MRXNPFEDSA-N -1 0 438.461 3.922 50 30 IHEARM O=S(=O)(CCc1ccccc1)/N=C/c1cc(Br)c([O-])c(Br)c1 ZINC000000952570 568645801 /nfs/dbraw/zinc/64/58/01/568645801.db2.gz SFQWKTVEEQSDQE-VCHYOVAHSA-N -1 0 447.148 3.909 50 30 IHEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)OCCO2)[C@@H]1C[C@H]1c1cccc(Br)c1 ZINC000084363570 568797310 /nfs/dbraw/zinc/79/73/10/568797310.db2.gz NSXHSKPGMWKDRF-LSDHHAIUSA-N -1 0 438.299 3.669 50 30 IHEARM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000001450474 568818045 /nfs/dbraw/zinc/81/80/45/568818045.db2.gz SCAYITLLVIBLGE-FQEVSTJZSA-N -1 0 438.411 3.922 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccccc2)nc1C ZINC000001481230 568825157 /nfs/dbraw/zinc/82/51/57/568825157.db2.gz LVDGGUQLFRVYNF-INIZCTEOSA-N -1 0 438.461 3.922 50 30 IHEARM C=CCCOc1ccc(-c2nnc(CCC(=O)N3CCc4ccccc4C3)c(=O)[n-]2)cc1 ZINC000034764268 568867215 /nfs/dbraw/zinc/86/72/15/568867215.db2.gz LMLLBQKPSKUABG-UHFFFAOYSA-N -1 0 430.508 3.717 50 30 IHEARM COC(=O)C[C@H](c1cccnc1)c1c2c(ccc1O)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000524730836 569126195 /nfs/dbraw/zinc/12/61/95/569126195.db2.gz YYVVDFJGEUOZAV-HQOKVJKCSA-N -1 0 445.427 3.827 50 30 biogenic IHEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cn(C)c3ccccc13)O2 ZINC000028182430 569408556 /nfs/dbraw/zinc/40/85/56/569408556.db2.gz BPCMLZAYQKZXQE-UCQKPKSFSA-N -1 0 436.508 3.595 50 30 IHEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc2c(c1)OCCO2 ZINC000009353849 569524976 /nfs/dbraw/zinc/52/49/76/569524976.db2.gz FPFSNTWZKHWTOW-GOSISDBHSA-N -1 0 438.436 3.836 50 30 IHEARM CC(C)[C@H](NC(=O)N1CCn2c3ccccc3nc21)C(=O)N[C@H](C(=O)[O-])c1ccccc1 ZINC000082059670 519809020 /nfs/dbraw/zinc/80/90/20/519809020.db2.gz SDNXPMNXCUDQGQ-OALUTQOASA-N -1 0 435.484 3.577 50 30 biogenic IHEARM CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(O[C@@H](C)C(=O)[O-])c(OC)c3)S2)cc1 ZINC000033469786 520858325 /nfs/dbraw/zinc/85/83/25/520858325.db2.gz CYAXVWMHSZMSEM-HCZVKUGISA-N -1 0 442.493 3.837 50 30 IHEARM O=C(COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000250154294 526969794 /nfs/dbraw/zinc/96/97/94/526969794.db2.gz BVIHCSPRIUFHTD-AOABOJBPSA-N -1 0 441.505 3.750 50 30 IHEARM O=C([O-])C(F)(F)[C@@](F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F ZINC000100912167 527551029 /nfs/dbraw/zinc/55/10/29/527551029.db2.gz YKISYTRSASJJPQ-GSVOUGTGSA-N -1 0 425.072 3.638 50 30 IHEARM O=C([O-])C[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(c2ccccc2)C1=O ZINC000012376746 527636967 /nfs/dbraw/zinc/63/69/67/527636967.db2.gz TUYSAMYDJRRLGP-IIAOBIFASA-N -1 0 432.299 3.762 50 30 IHEARM COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC ZINC000002480227 555783466 /nfs/dbraw/zinc/78/34/66/555783466.db2.gz RJSMGXPFAZSOBL-INIZCTEOSA-N -1 0 443.506 3.708 50 30 IHEARM CCOC(=O)[C@@]([N-]c1ccc(F)c(F)c1F)(NC(=O)c1ccccc1F)C(F)(F)F ZINC000008445388 556179653 /nfs/dbraw/zinc/17/96/53/556179653.db2.gz BOHYKDYOUOGYPO-QGZVFWFLSA-N -1 0 438.299 3.907 50 30 IHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009019090 556241274 /nfs/dbraw/zinc/24/12/74/556241274.db2.gz XVGRBGJYDKFPOI-FQEVSTJZSA-N -1 0 438.436 3.818 50 30 IHEARM C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCCO4)cc2[n-]c1=S ZINC000032742122 556304066 /nfs/dbraw/zinc/30/40/66/556304066.db2.gz PPFBDBSFXWZJNF-AWEZNQCLSA-N -1 0 437.521 3.524 50 30 IHEARM COc1ccc(-c2nc(SCC(=O)N[C@H](c3ccccc3)C(C)C)[n-]c(=O)c2C#N)cc1 ZINC000032883006 556509648 /nfs/dbraw/zinc/50/96/48/556509648.db2.gz NJXUYUIWMMHOCC-NRFANRHFSA-N -1 0 448.548 3.923 50 30 IHEARM COc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)c1OC ZINC000013730435 556720525 /nfs/dbraw/zinc/72/05/25/556720525.db2.gz CQVGINYIDJXRLL-HNNXBMFYSA-N -1 0 443.506 3.708 50 30 IHEARM COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000020030225 556968627 /nfs/dbraw/zinc/96/86/27/556968627.db2.gz SAFOJKMWXHIUDH-BSVLRZFDSA-N -1 0 430.457 3.920 50 30 IHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000102071757 557298274 /nfs/dbraw/zinc/29/82/74/557298274.db2.gz FMCMZHJTXJQQCN-YSIASYRMSA-N -1 0 429.505 3.558 50 30 IHEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)s1 ZINC000100161735 557339074 /nfs/dbraw/zinc/33/90/74/557339074.db2.gz ZADQJIBNKSNUGY-VAWYXSNFSA-N -1 0 432.502 3.849 50 30 IHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C)cc2)s1 ZINC000102598614 557357498 /nfs/dbraw/zinc/35/74/98/557357498.db2.gz HFYNWYMARQHYQQ-WOOAAIBNSA-N -1 0 449.488 3.552 50 30 IHEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nc(C)c(C)s2)[C@@H]1c1cccnc1 ZINC000102736005 557373188 /nfs/dbraw/zinc/37/31/88/557373188.db2.gz AJPSSKNTPHJDLA-SELCWUDQSA-N -1 0 439.468 3.929 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102803913 557385964 /nfs/dbraw/zinc/38/59/64/557385964.db2.gz KQTBMMPVKISBTQ-LFVOPCPISA-N -1 0 435.392 3.526 50 30 IHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102803815 557386001 /nfs/dbraw/zinc/38/60/01/557386001.db2.gz YTEWGZZRLYDOOD-NHFXJNLRSA-N -1 0 438.411 3.766 50 30 IHEARM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102862883 557403225 /nfs/dbraw/zinc/40/32/25/557403225.db2.gz QXRJJTJOYOYBNZ-YDJIHCHBSA-N -1 0 444.399 3.919 50 30 IHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Cl)c1 ZINC000102880010 557407766 /nfs/dbraw/zinc/40/77/66/557407766.db2.gz WQGHMMXXUYJSLD-BIKSHUFOSA-N -1 0 427.884 3.732 50 30 IHEARM CCOc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)ccc1O ZINC000104066928 557449825 /nfs/dbraw/zinc/44/98/25/557449825.db2.gz HEVDTGCZBVVNNV-SELCWUDQSA-N -1 0 437.477 3.577 50 30 IHEARM CCOc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)ccc1O ZINC000104066934 557449892 /nfs/dbraw/zinc/44/98/92/557449892.db2.gz HEVDTGCZBVVNNV-GHNGSUTGSA-N -1 0 437.477 3.577 50 30 IHEARM COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(OC)c1OC ZINC000001010758 568651939 /nfs/dbraw/zinc/65/19/39/568651939.db2.gz TWEBHCZOHXQBMI-QDGHFPKDSA-N -1 0 428.466 3.644 50 30 IHEARM C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000016447465 568829844 /nfs/dbraw/zinc/82/98/44/568829844.db2.gz JNFUPKYSFQGNMQ-UHFFFAOYSA-N -1 0 449.532 3.964 50 30 IHEARM COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])ccc1O ZINC000008964509 568927319 /nfs/dbraw/zinc/92/73/19/568927319.db2.gz SOWQHDVKFULVFQ-OAQYLSRUSA-N -1 0 439.464 3.624 50 30 biogenic IHEARM COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c[nH]c4ccccc34)cc2)nc(OC)n1 ZINC000252629775 569203920 /nfs/dbraw/zinc/20/39/20/569203920.db2.gz UNKUQHSSUGDKTR-UHFFFAOYSA-N -1 0 437.481 3.527 50 30 IHEARM COC(=O)c1cc(S(=O)(=O)[N-]C(=O)Cc2ccccc2C)c(F)cc1Br ZINC000078814082 569319335 /nfs/dbraw/zinc/31/93/35/569319335.db2.gz VHDMKQJTFZNAHR-UHFFFAOYSA-N -1 0 444.278 3.571 50 30 IHEARM CCn1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(C)CC3)C2=O)c2cc(OC)ccc21 ZINC000028182788 569408784 /nfs/dbraw/zinc/40/87/84/569408784.db2.gz XIVHYGMAEFNNNU-CFRMEGHHSA-N -1 0 447.535 3.739 50 30 IHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(C)o2)nc1C ZINC000008779320 569475539 /nfs/dbraw/zinc/47/55/39/569475539.db2.gz SOGHIZJPTIQSSM-AWEZNQCLSA-N -1 0 444.490 3.984 50 30 IHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000009041562 569497559 /nfs/dbraw/zinc/49/75/59/569497559.db2.gz QXKNTHCHHLHZCK-GHNGSUTGSA-N -1 0 444.827 3.535 50 30 IHEARM Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3[O-])S2)cc1 ZINC000009678934 569559679 /nfs/dbraw/zinc/55/96/79/569559679.db2.gz VMZOWRYEJRFRRD-AUWJEWJLSA-N -1 0 443.333 3.956 50 30 IHEARM N#Cc1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C1=O)CCCC2 ZINC000008430638 132281713 /nfs/dbraw/zinc/28/17/13/132281713.db2.gz QSLBDWWZYVRCNM-GDNBJRDFSA-N -1 0 426.885 3.731 50 30 IHEARM C#CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1OCC ZINC000019913930 518324684 /nfs/dbraw/zinc/32/46/84/518324684.db2.gz FCKPYHBZYHNZFR-UHFFFAOYSA-N -1 0 449.503 3.595 50 30 IHEARM CC(C)[C@H](NC(=O)N1CCn2c3ccccc3nc21)C(=O)N[C@@H](C(=O)[O-])c1ccccc1 ZINC000082059799 519809018 /nfs/dbraw/zinc/80/90/18/519809018.db2.gz SDNXPMNXCUDQGQ-RBUKOAKNSA-N -1 0 435.484 3.577 50 30 biogenic IHEARM CCOc1cc(C(=O)[N-]S(=O)(=O)c2cc(Br)ccc2C)ccc1OC ZINC000089990982 520616987 /nfs/dbraw/zinc/61/69/87/520616987.db2.gz ALWLNLBKTIGNGU-UHFFFAOYSA-N -1 0 428.304 3.858 50 30 IHEARM CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2CC)cc1 ZINC000013424094 520861284 /nfs/dbraw/zinc/86/12/84/520861284.db2.gz CFANRNIXWPWOAB-FNWSHLARSA-N -1 0 441.509 3.764 50 30 IHEARM COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NCC(=O)[O-])c2C#N)cc1 ZINC000012370994 523085429 /nfs/dbraw/zinc/08/54/29/523085429.db2.gz VFXPESSGQBBZHH-UHFFFAOYSA-N -1 0 433.489 3.589 50 30 IHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@H]1c1ccc(Br)cc1 ZINC000102882086 523789080 /nfs/dbraw/zinc/78/90/80/523789080.db2.gz ADHMRXRNLTYXOU-SELCWUDQSA-N -1 0 446.297 3.526 50 30 IHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Cl)c1 ZINC000102880008 523790456 /nfs/dbraw/zinc/79/04/56/523790456.db2.gz WQGHMMXXUYJSLD-HHMRMRSTSA-N -1 0 427.884 3.732 50 30 IHEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccccn1 ZINC000013685665 524193766 /nfs/dbraw/zinc/19/37/66/524193766.db2.gz XKSUUGCAQZRGOQ-MRXNPFEDSA-N -1 0 442.884 3.686 50 30 IHEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2F)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009046104 556242732 /nfs/dbraw/zinc/24/27/32/556242732.db2.gz AOCLUJODJFGZMW-MRXNPFEDSA-N -1 0 425.397 3.973 50 30 IHEARM C=CCn1c(=O)c2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCCO4)cc2[n-]c1=S ZINC000032742121 556303965 /nfs/dbraw/zinc/30/39/65/556303965.db2.gz PPFBDBSFXWZJNF-CQSZACIVSA-N -1 0 437.521 3.524 50 30 IHEARM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000019638975 556836698 /nfs/dbraw/zinc/83/66/98/556836698.db2.gz XSJRWKWAXJNZPG-ZHRRBRCNSA-N -1 0 434.448 3.835 50 30 IHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000008837775 557124236 /nfs/dbraw/zinc/12/42/36/557124236.db2.gz WKYVIVZQDXXSTG-GOSISDBHSA-N -1 0 437.477 3.647 50 30 IHEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000002945246 557135520 /nfs/dbraw/zinc/13/55/20/557135520.db2.gz LMUUNGKCZQAQGH-SFQUDFHCSA-N -1 0 426.856 3.970 50 30 IHEARM COc1cc([C@@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000018196925 557248701 /nfs/dbraw/zinc/24/87/01/557248701.db2.gz WYBVLXKKFILJJI-HXUWFJFHSA-N -1 0 426.425 3.891 50 30 IHEARM COc1cccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000102727948 557370211 /nfs/dbraw/zinc/37/02/11/557370211.db2.gz NLTVWWZAQJGFEL-LFVOPCPISA-N -1 0 438.411 3.766 50 30 IHEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccnc1 ZINC000102741828 557376424 /nfs/dbraw/zinc/37/64/24/557376424.db2.gz NPTMFFIXRPGRFD-UYTDBDHRSA-N -1 0 442.884 3.530 50 30 IHEARM O=C1C(=O)N(c2ccccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102895955 557406357 /nfs/dbraw/zinc/40/63/57/557406357.db2.gz ICHVKHKEWRNKHM-LFVOPCPISA-N -1 0 446.375 3.524 50 30 IHEARM O=C([O-])c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102885059 557409337 /nfs/dbraw/zinc/40/93/37/557409337.db2.gz PQCCELDMZMMHEU-NHFXJNLRSA-N -1 0 444.399 3.919 50 30 IHEARM O=C([O-])c1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1 ZINC000044859055 557538290 /nfs/dbraw/zinc/53/82/90/557538290.db2.gz OAGMALZSJJPKTG-OAQYLSRUSA-N -1 0 446.438 3.995 50 30 IHEARM O=C([O-])c1ccc(NC(=S)N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1 ZINC000008680800 562961610 /nfs/dbraw/zinc/96/16/10/562961610.db2.gz PIYZJAXNXSJEHH-CYBMUJFWSA-N -1 0 436.704 3.802 50 30 IHEARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000001101019 568657971 /nfs/dbraw/zinc/65/79/71/568657971.db2.gz MFOJCWTWFJGNQD-CIAFOILYSA-N -1 0 428.423 3.771 50 30 IHEARM O=C(Nc1ccc(Br)cc1)C(=N[O-])C(=O)Nc1ccc(Br)cc1 ZINC000001410191 568787894 /nfs/dbraw/zinc/78/78/94/568787894.db2.gz SBHGKECYWSHKQE-UHFFFAOYSA-N -1 0 441.079 3.619 50 30 IHEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000001450475 568817992 /nfs/dbraw/zinc/81/79/92/568817992.db2.gz SCAYITLLVIBLGE-HXUWFJFHSA-N -1 0 438.411 3.922 50 30 IHEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000009310939 568818315 /nfs/dbraw/zinc/81/83/15/568818315.db2.gz INJGVWQAHJSIMD-LFIBNONCSA-N -1 0 441.281 3.989 50 30 IHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)ccc1O ZINC000009934444 568819406 /nfs/dbraw/zinc/81/94/06/568819406.db2.gz NSFZBVJQXXHNQI-WJDWOHSUSA-N -1 0 443.322 3.715 50 30 IHEARM O=c1c(N=Nc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000252462468 569184750 /nfs/dbraw/zinc/18/47/50/569184750.db2.gz SNQFCAIYQKIZND-UHFFFAOYSA-N -1 0 430.380 3.722 50 30 IHEARM COc1cc(/C=C2/SC(=Nc3ccc(F)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000252627724 569203563 /nfs/dbraw/zinc/20/35/63/569203563.db2.gz SAFOJKMWXHIUDH-FFBIFCTMSA-N -1 0 430.457 3.920 50 30 IHEARM COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)c([N+](=O)[O-])cc1OC ZINC000002229196 569208242 /nfs/dbraw/zinc/20/82/42/569208242.db2.gz ZAYYQDUDONCHGU-VFWVXXFISA-N -1 0 443.437 3.544 50 30 IHEARM CC(C)c1nnc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)s1 ZINC000010060490 569299286 /nfs/dbraw/zinc/29/92/86/569299286.db2.gz QAWAABMNYWCKRT-LLVKDONJSA-N -1 0 426.527 3.815 50 30 IHEARM N#Cc1ccc(COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000003251216 569442917 /nfs/dbraw/zinc/44/29/17/569442917.db2.gz WBININFLUGOJIV-UHFFFAOYSA-N -1 0 428.416 3.994 50 30 IHEARM C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCC[C@@H](C(=O)[O-])C3)c(C)c2cc1Cl ZINC000009184590 569509987 /nfs/dbraw/zinc/50/99/87/569509987.db2.gz KDOUPDUIWULJKH-CQSZACIVSA-N -1 0 433.888 3.575 50 30 IHEARM O=C([O-])c1cc(-c2ccc(CN=Nc3ncc(F)c(N4CCOCC4)n3)o2)ccc1Cl ZINC000009236019 569514082 /nfs/dbraw/zinc/51/40/82/569514082.db2.gz AMHYHDCHQSQESS-VROXFSQNSA-N -1 0 445.838 3.510 50 30 IHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009334497 569523228 /nfs/dbraw/zinc/52/32/28/569523228.db2.gz YHIXNVSHAAARMU-SELCWUDQSA-N -1 0 444.827 3.535 50 30 IHEARM COc1cc(NC(=O)c2ccccc2)c(OC)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000009508283 569542313 /nfs/dbraw/zinc/54/23/13/569542313.db2.gz GTUFIEOYZQKOSG-UHFFFAOYSA-N -1 0 437.477 3.629 50 30 IHEARM