smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)ccc1OC(=O)c1ccc(OC)cc1 ZINC000016115033 520639299 /nfs/dbraw/zinc/63/92/99/520639299.db2.gz QPRGVAXITRGLQU-KCDOPAPYSA-N -1 0 471.491 2.709 50 30 JFEARM COC(=O)[C@H](CSCc1ccccc1)NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000012417338 523909034 /nfs/dbraw/zinc/90/90/34/523909034.db2.gz PHDSYUYLTAHWDI-IBGZPJMESA-N -1 0 494.598 2.992 50 30 JFEARM Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000009123809 526155186 /nfs/dbraw/zinc/15/51/86/526155186.db2.gz BWVHGFFFBRRXBY-RQKLXHBASA-N -1 0 489.413 2.922 50 30 JFEARM Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000009123807 526155648 /nfs/dbraw/zinc/15/56/48/526155648.db2.gz BWVHGFFFBRRXBY-NBJQTASHSA-N -1 0 489.413 2.922 50 30 JFEARM O=C([O-])C1CCN(C(=O)COc2ccc3c(c2)O/C(=C/c2ccc4c(c2)OCO4)C3=O)CC1 ZINC000033549608 527562781 /nfs/dbraw/zinc/56/27/81/527562781.db2.gz YXSFJCWNJYEKHZ-UFFVCSGVSA-N -1 0 451.431 2.734 50 30 JFEARM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000016741181 527576452 /nfs/dbraw/zinc/57/64/52/527576452.db2.gz QSSVANJFJPZITM-ONVNGOMYSA-N -1 0 450.460 2.562 50 30 JFEARM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000009293171 527576730 /nfs/dbraw/zinc/57/67/30/527576730.db2.gz KLOXHDGYLYLAHP-TZRHOOKKSA-N -1 0 451.353 2.850 50 30 JFEARM O=C([O-])CNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)C[C@H](c2ccccc2)C1 ZINC000001425474 553969815 /nfs/dbraw/zinc/96/98/15/553969815.db2.gz OBIJBBPTDPKURF-QGZVFWFLSA-N -1 0 460.486 2.707 50 30 JFEARM O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc2ccccc2c1[O-] ZINC000020309135 555765696 /nfs/dbraw/zinc/76/56/96/555765696.db2.gz GPWJQMZSMHVIPS-JOCHJYFZSA-N -1 0 459.502 2.851 50 30 JFEARM COc1ccccc1[C@@H]1C(C(=O)c2cc(Cl)ccc2[O-])=C(O)C(=O)N1CCN1CCOCC1 ZINC000020310370 555768369 /nfs/dbraw/zinc/76/83/69/555768369.db2.gz DLAHGFJFUPUDOI-OAQYLSRUSA-N -1 0 472.925 2.965 50 30 JFEARM N#Cc1cc(C(=O)c2cc(F)ccc2[O-])cn(-c2cccc(S(=O)(=O)N3CCCCC3)c2)c1=O ZINC000012530267 556000314 /nfs/dbraw/zinc/00/03/14/556000314.db2.gz FQAMRUTVWZNMQF-UHFFFAOYSA-N -1 0 481.505 2.959 50 30 JFEARM COc1ccc(C(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)[O-])S3)cc2Cl)cc1 ZINC000015857377 556025197 /nfs/dbraw/zinc/02/51/97/556025197.db2.gz XPHNPNSGCNNAOJ-YJCKXXIQSA-N -1 0 461.883 2.964 50 30 JFEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)[O-])ccc3C2=O)c(OC)c1OC ZINC000012884509 556124389 /nfs/dbraw/zinc/12/43/89/556124389.db2.gz PUJBITQQWGDWIQ-BCUAHEQISA-N -1 0 483.473 2.783 50 30 biogenic JFEARM C=CCn1c(=O)c2ccc(C(=O)NC[C@@H](c3ccc(C)o3)N3CCOCC3)cc2[n-]c1=S ZINC000025398749 556213730 /nfs/dbraw/zinc/21/37/30/556213730.db2.gz GYXOKJCCLVUYKN-IBGZPJMESA-N -1 0 454.552 2.576 50 30 JFEARM C=CCn1c(=O)c2ccc(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)cc2[n-]c1=S ZINC000018078081 556284537 /nfs/dbraw/zinc/28/45/37/556284537.db2.gz ASKYYQHHCAKPSH-UHFFFAOYSA-N -1 0 451.508 2.742 50 30 JFEARM COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(C(=O)[O-])cc3)C2)cc1OC ZINC000018199109 556306611 /nfs/dbraw/zinc/30/66/11/556306611.db2.gz RVTOMYCGSNEMRS-VFNWGFHPSA-N -1 0 461.478 2.991 50 30 JFEARM CN(C)c1nc(=NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])nc(Nc2ccc(F)cc2)[nH]1 ZINC000032123428 556426290 /nfs/dbraw/zinc/42/62/90/556426290.db2.gz OHLQFFNLHDPPSX-UKWGHVSLSA-N -1 0 457.382 2.788 50 30 JFEARM C=CCn1c(=O)c2ccc(C(=O)N[C@@H](CN3CCOCC3)c3ccc(C)cc3)cc2[n-]c1=S ZINC000032905054 556530489 /nfs/dbraw/zinc/53/04/89/556530489.db2.gz QDKVJGDSRLUKPC-QFIPXVFZSA-N -1 0 464.591 2.983 50 30 JFEARM COc1ccc(OC)c(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N=C3CCCCCN3)c2)c1 ZINC000008710356 569595608 /nfs/dbraw/zinc/59/56/08/569595608.db2.gz PUWTZAKEJZGNOB-UHFFFAOYSA-N -1 0 467.569 2.755 50 30 JFEARM COc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000032985152 569608283 /nfs/dbraw/zinc/60/82/83/569608283.db2.gz JVWSAMLAGUEZNQ-UHFFFAOYSA-N -1 0 495.561 2.778 50 30 JFEARM COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)[C@H]1CCN(c2ccccc2Br)C1=O ZINC000078564583 569706416 /nfs/dbraw/zinc/70/64/16/569706416.db2.gz OOCBYTSSLFKLIQ-CYBMUJFWSA-N -1 0 481.324 2.934 50 30 JFEARM COc1cccc(N2C(=O)C(=Cc3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)[N-]C2=S)c1 ZINC000084689276 569709565 /nfs/dbraw/zinc/70/95/65/569709565.db2.gz VTTSPDHJTJWVCE-PDGQHHTCSA-N -1 0 488.547 2.635 50 30 JFEARM CC(=O)N[C@@H](CSC1=C/C(=N/S(=O)(=O)c2ccc(F)cc2C)c2ccccc2C1=O)C(=O)[O-] ZINC000103693016 569837141 /nfs/dbraw/zinc/83/71/41/569837141.db2.gz WTFWEHLNWMCLOO-UEVJXJNKSA-N -1 0 490.534 2.715 50 30 JFEARM COC(=O)COc1ccc([C@H](CC(=O)OC)C2=C([O-])c3ccccc3C(=O)C2=O)cc1OC ZINC000217929131 569882103 /nfs/dbraw/zinc/88/21/03/569882103.db2.gz CXZAAMSRXSFAQI-INIZCTEOSA-N -1 0 454.431 2.785 50 30 biogenic JFEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CO)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000252680231 570094444 /nfs/dbraw/zinc/09/44/44/570094444.db2.gz XTKJCJCPPRSNNR-ZJASCOGOSA-N -1 0 462.587 2.635 50 30 biogenic JFEARM CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253501594 570102497 /nfs/dbraw/zinc/10/24/97/570102497.db2.gz MAPFPOBNGDJZDM-NBIBHJRZSA-N -1 0 460.571 2.843 50 30 JFEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000253534087 570103461 /nfs/dbraw/zinc/10/34/61/570103461.db2.gz YTQVCBMLJUWKIU-QDXRFBFSSA-N -1 0 474.598 2.729 50 30 biogenic JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2)cc1 ZINC000102544993 130200361 /nfs/dbraw/zinc/20/03/61/130200361.db2.gz ZTZUAEVEQXGTNU-MRJHHRETSA-N -1 0 464.499 2.969 50 30 JFEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000102879562 130354717 /nfs/dbraw/zinc/35/47/17/130354717.db2.gz TWXWEDNGPYNDLN-LFVOPCPISA-N -1 0 478.954 2.658 50 30 JFEARM CC(CCc1ccc2c(c1)OCO2)=NNC(=N)Sc1cc(O)n(-c2ccc(C(=O)[O-])cc2)c1O ZINC000015188404 518473392 /nfs/dbraw/zinc/47/33/92/518473392.db2.gz YKHVUZBACUBZFM-HUHXJTTESA-N -1 0 482.518 2.802 50 30 JFEARM C=CCNc1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)s1 ZINC000011394332 518967311 /nfs/dbraw/zinc/96/73/11/518967311.db2.gz DNQBUGKJRVHSEK-LBPRGKRZSA-N -1 0 477.597 2.846 50 30 JFEARM COc1cc(/C=C2/Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)[O-])ccc3C2=O)cc(OC)c1OC ZINC000008876743 521951404 /nfs/dbraw/zinc/95/14/04/521951404.db2.gz ZLRLAEHNABHLQB-IFQVXRHPSA-N -1 0 483.473 2.783 50 30 biogenic JFEARM COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc(Cl)c1OS(=O)(=O)c1ccccc1 ZINC000016115828 521987133 /nfs/dbraw/zinc/98/71/33/521987133.db2.gz FXAUOTZUENVBRT-LKKXKRCMSA-N -1 0 497.938 2.513 50 30 JFEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)[O-])ccc3C2=O)cc1OC ZINC000008790349 523425773 /nfs/dbraw/zinc/42/57/73/523425773.db2.gz LFMFUNZQJXVTSG-QREGZJMFSA-N -1 0 453.447 2.774 50 30 biogenic JFEARM COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000016346870 523662601 /nfs/dbraw/zinc/66/26/01/523662601.db2.gz XZSIBNOTUHHFOF-AHYKXKOGSA-N -1 0 488.493 2.874 50 30 JFEARM COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)CCCC(=O)[O-])cc2)c(OC)c1 ZINC000022572211 525015792 /nfs/dbraw/zinc/01/57/92/525015792.db2.gz WTSNECHFAJNDAB-UCQKPKSFSA-N -1 0 463.512 2.600 50 30 JFEARM Cc1cc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)ccc1Br ZINC000009240198 525047080 /nfs/dbraw/zinc/04/70/80/525047080.db2.gz VLDBQVHFIDIEMQ-ORQRPPJRSA-N -1 0 475.386 2.614 50 30 JFEARM Cc1cc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)ccc1Br ZINC000009235273 525047095 /nfs/dbraw/zinc/04/70/95/525047095.db2.gz VLDBQVHFIDIEMQ-SGOHWPKCSA-N -1 0 475.386 2.614 50 30 JFEARM Cc1ccc(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3[O-])nc(N3CCOCC3)[nH]2)cc1 ZINC000021966576 525327321 /nfs/dbraw/zinc/32/73/21/525327321.db2.gz KPMLJZJDYTVWCF-LPYMAVHISA-N -1 0 450.459 2.820 50 30 JFEARM Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000009123806 526154763 /nfs/dbraw/zinc/15/47/63/526154763.db2.gz BWVHGFFFBRRXBY-AXRLXDQESA-N -1 0 489.413 2.922 50 30 JFEARM O=[N+]([O-])c1cc(C=NN=c2nc(Nc3ccc(F)cc3)[nH]c(N3CCOCC3)n2)c([O-])c([N+](=O)[O-])c1 ZINC000012374616 527326027 /nfs/dbraw/zinc/32/60/27/527326027.db2.gz SDKSBUCDPMPDAW-SSDVNMTOSA-N -1 0 499.419 2.559 50 30 JFEARM O=[N+]([O-])c1cccc(C=NN=c2nc(Nc3ccc(F)cc3)[nH]c(N3CCOCC3)n2)c1[O-] ZINC000035973951 527384892 /nfs/dbraw/zinc/38/48/92/527384892.db2.gz VDQLGSZLEPJQRX-WSDLNYQXSA-N -1 0 454.422 2.651 50 30 JFEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O ZINC000033497990 527637961 /nfs/dbraw/zinc/63/79/61/527637961.db2.gz ASNZYIRQQUDECU-IXJMWADBSA-N -1 0 467.912 2.504 50 30 JFEARM COc1ccc(C(=O)Oc2c(Cl)cc(/C=N\N=C3/NC(=O)[C@H](CC(=O)[O-])S3)cc2OC)cc1 ZINC000006626783 554556318 /nfs/dbraw/zinc/55/63/18/554556318.db2.gz AIAJXFSLIJIASV-VYPBGABDSA-N -1 0 491.909 2.973 50 30 JFEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)[O-])ccc3C2=O)c(OC)c1 ZINC000008790229 554683253 /nfs/dbraw/zinc/68/32/53/554683253.db2.gz OOCLJYAMEFPTPK-OIQMFWTRSA-N -1 0 453.447 2.774 50 30 biogenic JFEARM Cc1c(/N=C2\SC(CC(=O)[O-])C(=O)N2/N=C/c2ccccc2O)c(=O)n(-c2ccccc2)n1C ZINC000013659570 555555738 /nfs/dbraw/zinc/55/57/38/555555738.db2.gz SYXBBSLURNGYLC-DJJDEUIVSA-N -1 0 479.518 2.630 50 30 JFEARM O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1)c1ccc2ccccc2c1[O-] ZINC000020309138 555765712 /nfs/dbraw/zinc/76/57/12/555765712.db2.gz GPWJQMZSMHVIPS-QFIPXVFZSA-N -1 0 459.502 2.851 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)c([O-])c1 ZINC000020309421 555766513 /nfs/dbraw/zinc/76/65/13/555766513.db2.gz IQIVEJOUKWPMBC-QHCPKHFHSA-N -1 0 482.533 2.710 50 30 JFEARM COc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000020310384 555768366 /nfs/dbraw/zinc/76/83/66/555768366.db2.gz GDWGEWQGKPKOHV-OAQYLSRUSA-N -1 0 472.925 2.965 50 30 JFEARM COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)[O-])C(C)C)ccc3C2=O)c1 ZINC000012880794 556123637 /nfs/dbraw/zinc/12/36/37/556123637.db2.gz LPBMSRNBXFWFNE-OFHGOEMBSA-N -1 0 455.463 2.924 50 30 biogenic JFEARM O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N=C3CCCN3)c2)c1 ZINC000025286327 556207615 /nfs/dbraw/zinc/20/76/15/556207615.db2.gz LKPSFDYVHGDOGW-UHFFFAOYSA-N -1 0 458.905 2.520 50 30 JFEARM O=C1c2ccc([O-])c(CN3CCN(CCO)CC3)c2O/C1=C\c1cccc(Br)c1 ZINC000019371662 556346884 /nfs/dbraw/zinc/34/68/84/556346884.db2.gz YYTGHTDUQRDKIM-MOSHPQCFSA-N -1 0 459.340 2.881 50 30 JFEARM COc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CCC#N)CC2)cc1Cl ZINC000032961969 569602697 /nfs/dbraw/zinc/60/26/97/569602697.db2.gz XEFBUMQQCRXPCV-UHFFFAOYSA-N -1 0 478.958 2.883 50 30 JFEARM C=CCOc1ccc(-c2nnc(CCC(=O)NCCOc3ccccc3)c(=O)[n-]2)cc1OC ZINC000034766266 569658372 /nfs/dbraw/zinc/65/83/72/569658372.db2.gz BETUCBQATKNEQS-UHFFFAOYSA-N -1 0 450.495 2.945 50 30 JFEARM C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191544 569699964 /nfs/dbraw/zinc/69/99/64/569699964.db2.gz UDHBVCUIQVZYJG-UHFFFAOYSA-N -1 0 495.561 2.874 50 30 JFEARM CC(=O)N[C@H](CSC1=C/C(=N\S(=O)(=O)c2ccc(F)cc2C)c2ccccc2C1=O)C(=O)[O-] ZINC000103693028 569837112 /nfs/dbraw/zinc/83/71/12/569837112.db2.gz WTFWEHLNWMCLOO-UPMNJHNBSA-N -1 0 490.534 2.715 50 30 JFEARM CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C21 ZINC000221544178 569883748 /nfs/dbraw/zinc/88/37/48/569883748.db2.gz XQLGFDHONDELJD-MDZRGWNJSA-N -1 0 499.306 2.967 50 30 JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC(=O)N(C)c3ccccc3)C1=O)O2 ZINC000253408732 570097363 /nfs/dbraw/zinc/09/73/63/570097363.db2.gz LAFAKBLVPQUXAN-LZNHGYHVSA-N -1 0 490.512 2.821 50 30 biogenic JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCC(=O)Nc3nccs3)C1=O)O2 ZINC000253411053 570097685 /nfs/dbraw/zinc/09/76/85/570097685.db2.gz OCSDXIPJQNXGTR-VLSFKVKESA-N -1 0 497.529 2.644 50 30 biogenic JFEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253498762 570100698 /nfs/dbraw/zinc/10/06/98/570100698.db2.gz QHCQNAGGXZTXNU-UBNFRNDLSA-N -1 0 498.620 2.733 50 30 biogenic JFEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@@H](C)O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253534133 570103395 /nfs/dbraw/zinc/10/33/95/570103395.db2.gz ZPIRFHWAOIDNJC-YAFPLBPWSA-N -1 0 486.609 2.636 50 30 biogenic JFEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253534132 570103404 /nfs/dbraw/zinc/10/34/04/570103404.db2.gz ZPIRFHWAOIDNJC-RIPAYKDSSA-N -1 0 486.609 2.636 50 30 biogenic JFEARM O=C([O-])CNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)C[C@@H](c2ccccc2)C1 ZINC000001425473 194118797 /nfs/dbraw/zinc/11/87/97/194118797.db2.gz OBIJBBPTDPKURF-KRWDZBQOSA-N -1 0 460.486 2.707 50 30 JFEARM NS(=O)(=O)c1ccc(N=Nc2c(CSc3ccccn3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000096298558 130052691 /nfs/dbraw/zinc/05/26/91/130052691.db2.gz GPVLYEHOPJAWEJ-QQTULTPQSA-N -1 0 466.548 2.692 50 30 JFEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102499390 130153460 /nfs/dbraw/zinc/15/34/60/130153460.db2.gz PZMPHZJWEWJTPD-GHNGSUTGSA-N -1 0 455.379 2.790 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2)cc1 ZINC000102545000 130200168 /nfs/dbraw/zinc/20/01/68/130200168.db2.gz ZTZUAEVEQXGTNU-JBCNATCCSA-N -1 0 464.499 2.969 50 30 JFEARM C/C(=N/N=C1/NC(=O)[C@H](CC(=O)[O-])S1)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000009680329 518449175 /nfs/dbraw/zinc/44/91/75/518449175.db2.gz SWQOMGDFPOHHTE-RIWZNOJBSA-N -1 0 460.537 2.582 50 30 JFEARM Cc1cc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)ccc1Br ZINC000009235271 525046603 /nfs/dbraw/zinc/04/66/03/525046603.db2.gz VLDBQVHFIDIEMQ-BAEHRGANSA-N -1 0 475.386 2.614 50 30 JFEARM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000009237221 527575911 /nfs/dbraw/zinc/57/59/11/527575911.db2.gz CNKIERHQWVSDPC-XXCOKPDCSA-N -1 0 451.353 2.850 50 30 JFEARM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl ZINC000009237868 527576472 /nfs/dbraw/zinc/57/64/72/527576472.db2.gz BRSJHMVOYNCGMB-MVWSYIQLSA-N -1 0 495.804 2.959 50 30 JFEARM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000009237224 527576557 /nfs/dbraw/zinc/57/65/57/527576557.db2.gz CNKIERHQWVSDPC-HTEIRJRZSA-N -1 0 451.353 2.850 50 30 JFEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1-c1ccco1 ZINC000013844177 555632995 /nfs/dbraw/zinc/63/29/95/555632995.db2.gz HEHXLVWMEPSULF-UHFFFAOYSA-N -1 0 455.521 2.672 50 30 JFEARM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OCC)c([O-])c([N+](=O)[O-])c1 ZINC000020175563 555681543 /nfs/dbraw/zinc/68/15/43/555681543.db2.gz IAWPXPJCELJACP-OWOPXTPDSA-N -1 0 488.493 2.875 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c([O-])c1 ZINC000020309381 555765939 /nfs/dbraw/zinc/76/59/39/555765939.db2.gz OXKGRHRIPMKYIS-QFIPXVFZSA-N -1 0 497.504 2.610 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c([O-])c1 ZINC000020309386 555766165 /nfs/dbraw/zinc/76/61/65/555766165.db2.gz HFYRFZAUEAGKJE-QFIPXVFZSA-N -1 0 497.504 2.610 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c([O-])c1 ZINC000020309399 555766505 /nfs/dbraw/zinc/76/65/05/555766505.db2.gz SXDRMXVQXRMAEG-JOCHJYFZSA-N -1 0 470.497 2.841 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c([O-])c1 ZINC000020309429 555766510 /nfs/dbraw/zinc/76/65/10/555766510.db2.gz PEHHXPGCUAKYJG-HXUWFJFHSA-N -1 0 458.536 2.763 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c([O-])c1 ZINC000020309477 555766531 /nfs/dbraw/zinc/76/65/31/555766531.db2.gz CVHPZAUMQMEEEN-QFIPXVFZSA-N -1 0 470.497 2.841 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2OC)c([O-])c1 ZINC000020309419 555766581 /nfs/dbraw/zinc/76/65/81/555766581.db2.gz IQIVEJOUKWPMBC-HSZRJFAPSA-N -1 0 482.533 2.710 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c([O-])c1 ZINC000020309529 555766814 /nfs/dbraw/zinc/76/68/14/555766814.db2.gz GQOBPQSVUPMOSO-NRFANRHFSA-N -1 0 472.925 2.965 50 30 JFEARM COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=S)NCCN2CCOCC2)c1 ZINC000025194543 556205065 /nfs/dbraw/zinc/20/50/65/556205065.db2.gz YRNDZBJRMBHXSJ-UHFFFAOYSA-N -1 0 450.586 2.526 50 30 JFEARM O=C([O-])COc1ccccc1[C@@H]1c2c(=O)[nH]c(=O)[nH]c2NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000018200580 556308247 /nfs/dbraw/zinc/30/82/47/556308247.db2.gz NOASNDMUNGGIHE-VOJFVSQTSA-N -1 0 465.487 2.546 50 30 JFEARM O=S(=O)(N=C1CCCCCN1)c1cccc([N-]S(=O)(=O)c2cccc3nsnc32)c1 ZINC000019077823 556329466 /nfs/dbraw/zinc/32/94/66/556329466.db2.gz KOVFMZCGSYPMMD-UHFFFAOYSA-N -1 0 465.582 2.743 50 30 JFEARM O=C1c2ccc([O-])c(CN3CCN(CCO)CC3)c2O/C1=C\c1ccccc1Br ZINC000019371547 556346929 /nfs/dbraw/zinc/34/69/29/556346929.db2.gz NXKKCJGDKCXTGA-MOSHPQCFSA-N -1 0 459.340 2.881 50 30 JFEARM CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000054992266 569590436 /nfs/dbraw/zinc/59/04/36/569590436.db2.gz HLDSFYHUBHTPNC-BAXPTACRSA-N -1 0 488.493 2.875 50 30 JFEARM CC(=O)NCc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2CCN(c3ccccc3Br)C2=O)cc1 ZINC000078564609 569706363 /nfs/dbraw/zinc/70/63/63/569706363.db2.gz WXBCTYXHMOGKRX-INIZCTEOSA-N -1 0 494.367 2.784 50 30 JFEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1 ZINC000100149747 569753998 /nfs/dbraw/zinc/75/39/98/569753998.db2.gz JTMBGKWZPKKMLH-HAVVHWLPSA-N -1 0 485.507 2.556 50 30 JFEARM C=C(C)C[NH+]1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(Br)cc23)CC1 ZINC000036353836 569771589 /nfs/dbraw/zinc/77/15/89/569771589.db2.gz JFGPIOYEDKECMQ-IBGZPJMESA-N -1 0 450.333 2.808 50 30 JFEARM C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Br)ccc23)CC1 ZINC000036357450 569771944 /nfs/dbraw/zinc/77/19/44/569771944.db2.gz AFNSUJWYMNJEIQ-LJQANCHMSA-N -1 0 450.333 2.808 50 30 JFEARM COc1cc(C(=O)Nc2c(N=Nc3cccc(C(F)(F)F)c3)c(=O)[n-]n2C)cc(OC)c1OC ZINC000101389282 569795834 /nfs/dbraw/zinc/79/58/34/569795834.db2.gz CAUAZAZXTWXPOC-NTNUNVQJSA-N -1 0 479.415 2.715 50 30 JFEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102872107 569825955 /nfs/dbraw/zinc/82/59/55/569825955.db2.gz ZDAJIHNLFSXDQP-LCPUNJGISA-N -1 0 479.470 2.869 50 30 JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@H](O)c3cccc(O)c3)C1=O)O2 ZINC000253411920 570097814 /nfs/dbraw/zinc/09/78/14/570097814.db2.gz PHHNXDFRROEQDY-GWLSYYLCSA-N -1 0 479.485 2.597 50 30 biogenic JFEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(N)=O)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000253533899 570103440 /nfs/dbraw/zinc/10/34/40/570103440.db2.gz UFLLAIAWPSWXOC-OBCMOJATSA-N -1 0 489.613 2.518 50 30 biogenic JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H](CO)Cc3ccccc3)C1=O)O2 ZINC000263585194 570170928 /nfs/dbraw/zinc/17/09/28/570170928.db2.gz GEKCRLTZFIHPJB-GULRIGBJSA-N -1 0 477.513 2.762 50 30 biogenic JFEARM O=C([O-])c1cc(/C=N/N(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)ccc1O ZINC000059115994 195389275 /nfs/dbraw/zinc/38/92/75/195389275.db2.gz VJXKRQOZWMYDLH-MFKUBSTISA-N -1 0 498.561 2.714 50 30 JFEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102879561 130354909 /nfs/dbraw/zinc/35/49/09/130354909.db2.gz TWXWEDNGPYNDLN-WOOAAIBNSA-N -1 0 478.954 2.658 50 30 JFEARM C=CCN1C(=O)C(=Cc2cc(OC)c(OCC(=O)[O-])cc2Br)C(=O)NC1=S ZINC000033314385 518832823 /nfs/dbraw/zinc/83/28/23/518832823.db2.gz ZGUBJISTOHDQEU-YHYXMXQVSA-N -1 0 455.286 2.574 50 30 JFEARM CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000020561118 520210885 /nfs/dbraw/zinc/21/08/85/520210885.db2.gz HLDSFYHUBHTPNC-JVMOKEISSA-N -1 0 488.493 2.875 50 30 JFEARM CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000016115062 520639558 /nfs/dbraw/zinc/63/95/58/520639558.db2.gz FYYASVWZAJIGKE-YPKZHZFPSA-N -1 0 491.547 2.558 50 30 JFEARM COc1cccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000020310381 524171872 /nfs/dbraw/zinc/17/18/72/524171872.db2.gz GDWGEWQGKPKOHV-NRFANRHFSA-N -1 0 472.925 2.965 50 30 JFEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000008918006 525313313 /nfs/dbraw/zinc/31/33/13/525313313.db2.gz AKYJOMTULZVOCZ-HIRBVZFGSA-N -1 0 486.609 2.895 50 30 JFEARM O=C([N-]S(=O)(=O)CCN1C(=O)c2ccccc2C1=O)c1ccc(C(=O)c2ccccc2)cc1 ZINC000040129926 526798271 /nfs/dbraw/zinc/79/82/71/526798271.db2.gz KDUNPSBETXJKHY-UHFFFAOYSA-N -1 0 462.483 2.848 50 30 JFEARM NS(=O)(=O)c1ccc(NN=Cc2cc(Br)cc(I)c2[O-])cc1 ZINC000009763592 527315479 /nfs/dbraw/zinc/31/54/79/527315479.db2.gz IDCRFFYBMNBNJT-REZTVBANSA-N -1 0 496.124 2.853 50 30 JFEARM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000009237226 527575421 /nfs/dbraw/zinc/57/54/21/527575421.db2.gz CNKIERHQWVSDPC-TZRHOOKKSA-N -1 0 451.353 2.850 50 30 JFEARM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl ZINC000009237872 527576488 /nfs/dbraw/zinc/57/64/88/527576488.db2.gz BRSJHMVOYNCGMB-NDALVIQVSA-N -1 0 495.804 2.959 50 30 JFEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)NC1=O ZINC000033497984 527631795 /nfs/dbraw/zinc/63/17/95/527631795.db2.gz ZZTZRTDSZWXDPU-VYXQJKENSA-N -1 0 467.912 2.504 50 30 JFEARM O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C([O-])=C([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-] ZINC000005809443 554494151 /nfs/dbraw/zinc/49/41/51/554494151.db2.gz WKICHCKLCBACCD-UKRRQHHQSA-N -1 0 454.178 2.966 50 30 JFEARM COc1ccc(/C=N/N2C(=O)[C@@H](CC(=O)[O-])S/C2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000006142260 554508453 /nfs/dbraw/zinc/50/84/53/554508453.db2.gz FYDMGUIMRPKKNA-SRIKJWGSSA-N -1 0 493.545 2.933 50 30 JFEARM COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCC(=O)[O-] ZINC000006906908 554561842 /nfs/dbraw/zinc/56/18/42/554561842.db2.gz NVHBCWQGASDDHR-BUVRLJJBSA-N -1 0 469.546 2.770 50 30 JFEARM C#CCOc1ccc(/C=C2/C(=O)[N-]N(c3ccc(I)cc3)C2=O)cc1OC ZINC000008443189 554592892 /nfs/dbraw/zinc/59/28/92/554592892.db2.gz VYTJYWVOJIKKIZ-WJDWOHSUSA-N -1 0 474.254 2.773 50 30 JFEARM CSCC[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)[O-] ZINC000008970834 554843704 /nfs/dbraw/zinc/84/37/04/554843704.db2.gz BETFBNMBDGAYED-DMOKECBHSA-N -1 0 471.487 2.733 50 30 biogenic JFEARM N#Cc1cccc(NC(=O)COC(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2O)c1 ZINC000009335496 555102931 /nfs/dbraw/zinc/10/29/31/555102931.db2.gz RHBZMSRIIMLTSG-UHFFFAOYSA-N -1 0 496.457 2.768 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c([O-])c1 ZINC000020309378 555766035 /nfs/dbraw/zinc/76/60/35/555766035.db2.gz OXKGRHRIPMKYIS-JOCHJYFZSA-N -1 0 497.504 2.610 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c([O-])c1 ZINC000020309383 555766108 /nfs/dbraw/zinc/76/61/08/555766108.db2.gz HFYRFZAUEAGKJE-JOCHJYFZSA-N -1 0 497.504 2.610 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c([O-])c1 ZINC000020309561 555767096 /nfs/dbraw/zinc/76/70/96/555767096.db2.gz PIGKYOIAXPSUCY-NRFANRHFSA-N -1 0 472.925 2.965 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c([O-])c1 ZINC000020310106 555768089 /nfs/dbraw/zinc/76/80/89/555768089.db2.gz GJGUNXGACMIOCF-JOCHJYFZSA-N -1 0 452.507 2.620 50 30 JFEARM COc1ccccc1[C@H]1C(C(=O)c2cc(Cl)ccc2[O-])=C(O)C(=O)N1CCN1CCOCC1 ZINC000020310367 555768362 /nfs/dbraw/zinc/76/83/62/555768362.db2.gz DLAHGFJFUPUDOI-NRFANRHFSA-N -1 0 472.925 2.965 50 30 JFEARM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(C(=O)[O-])cc3)C2)cc1OC ZINC000018199107 556306576 /nfs/dbraw/zinc/30/65/76/556306576.db2.gz RVTOMYCGSNEMRS-BTYIYWSLSA-N -1 0 461.478 2.991 50 30 JFEARM NC(N)=NS(=O)(=O)c1ccc(N=Cc2cc(Br)cc(Br)c2[O-])cc1 ZINC000019798407 556375916 /nfs/dbraw/zinc/37/59/16/556375916.db2.gz ACDOWVVVIMVICL-FBCYGCLPSA-N -1 0 476.150 2.630 50 30 JFEARM COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)ccc1OCC#N ZINC000006144324 562936936 /nfs/dbraw/zinc/93/69/36/562936936.db2.gz IZNYGZMYBJFRMN-ONNFQVAWSA-N -1 0 465.491 2.840 50 30 JFEARM CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000054992268 569590487 /nfs/dbraw/zinc/59/04/87/569590487.db2.gz HLDSFYHUBHTPNC-JPJOULJCSA-N -1 0 488.493 2.875 50 30 JFEARM CCOc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)cc2C(=O)[O-])cc1 ZINC000033007055 569615253 /nfs/dbraw/zinc/61/52/53/569615253.db2.gz LJMGVUWYCIIJIN-UHFFFAOYSA-N -1 0 458.540 2.620 50 30 JFEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CO)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000252680230 570094497 /nfs/dbraw/zinc/09/44/97/570094497.db2.gz XTKJCJCPPRSNNR-DJRXRVBASA-N -1 0 462.587 2.635 50 30 biogenic JFEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(N)=O)C(=O)[O-])CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000252679967 570094522 /nfs/dbraw/zinc/09/45/22/570094522.db2.gz UFLLAIAWPSWXOC-AZFDKITHSA-N -1 0 489.613 2.518 50 30 biogenic JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC(=O)Nc3nc(C)cs3)C1=O)O2 ZINC000253398622 570096265 /nfs/dbraw/zinc/09/62/65/570096265.db2.gz CFIQLLRXPOBWLO-VLSFKVKESA-N -1 0 497.529 2.562 50 30 biogenic JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)NCCCCCC(=O)[O-])C1=O)O2 ZINC000253412090 570097841 /nfs/dbraw/zinc/09/78/41/570097841.db2.gz PVAOTRLYHPZCMC-SKELBMGJSA-N -1 0 457.479 2.803 50 30 biogenic JFEARM CCOC(=O)N1CCC(NC(C)=C2C(=O)C=C3Oc4c(c([O-])c(C)c(O)c4C(C)=O)[C@@]3(C)C2=O)CC1 ZINC000263586154 570171588 /nfs/dbraw/zinc/17/15/88/570171588.db2.gz QRMOUERKGFSTCU-FPNTXNJKSA-N -1 0 498.532 2.779 50 30 biogenic JFEARM C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)[O-])c(OCC)c2)C1=O ZINC000002986547 194195568 /nfs/dbraw/zinc/19/55/68/194195568.db2.gz UHVOWZYQUQXMKO-MDWZMJQESA-N -1 0 487.271 2.823 50 30 JFEARM C=CCc1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2OC)c(OC)c1 ZINC000002977429 519138240 /nfs/dbraw/zinc/13/82/40/519138240.db2.gz CFAVQYUWJHZSHT-UHFFFAOYSA-N -1 0 452.463 2.640 50 30 JFEARM CC(C)[C@@H](NC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)C(=O)[O-] ZINC000008861635 519798331 /nfs/dbraw/zinc/79/83/31/519798331.db2.gz LYBRODOMFQZHLG-LJQANCHMSA-N -1 0 450.520 2.852 50 30 JFEARM CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)ccc1OC(=O)c1ccc(OC)cc1 ZINC000016115031 520639930 /nfs/dbraw/zinc/63/99/30/520639930.db2.gz QPRGVAXITRGLQU-BYWZACNXSA-N -1 0 471.491 2.709 50 30 JFEARM CCOc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCC(=O)[O-] ZINC000008694778 520641533 /nfs/dbraw/zinc/64/15/33/520641533.db2.gz ZWCWSCLQZAJGIK-MFKUBSTISA-N -1 0 493.524 2.760 50 30 JFEARM CCCCOc1cccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009422235 520902622 /nfs/dbraw/zinc/90/26/22/520902622.db2.gz FHSNKMUGSSOLDD-WIWAJNDWSA-N -1 0 454.570 2.722 50 30 JFEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(S(N)(=O)=O)cc4)c3=O)n2)cc1 ZINC000009246224 523163911 /nfs/dbraw/zinc/16/39/11/523163911.db2.gz VSSIYBSRGXJQIT-MOHJPFBDSA-N -1 0 470.536 2.657 50 30 JFEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000003226175 525484620 /nfs/dbraw/zinc/48/46/20/525484620.db2.gz ZGVAXKFFAQSDNG-UHFFFAOYSA-N -1 0 482.521 2.907 50 30 JFEARM O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000009309672 527571602 /nfs/dbraw/zinc/57/16/02/527571602.db2.gz BKXWTSNVPCYDNU-VNNXKYKESA-N -1 0 470.878 2.825 50 30 JFEARM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000009309670 527571994 /nfs/dbraw/zinc/57/19/94/527571994.db2.gz BKXWTSNVPCYDNU-BFXUUKRPSA-N -1 0 470.878 2.825 50 30 JFEARM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000016741182 527576201 /nfs/dbraw/zinc/57/62/01/527576201.db2.gz QSSVANJFJPZITM-BBVBSRCGSA-N -1 0 450.460 2.562 50 30 JFEARM CSCC[C@@H](NC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)C(=O)[O-] ZINC000008861630 554758907 /nfs/dbraw/zinc/75/89/07/554758907.db2.gz DCWDWEJUDOTTMO-MRXNPFEDSA-N -1 0 482.587 2.949 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c([O-])c1 ZINC000020309475 555766597 /nfs/dbraw/zinc/76/65/97/555766597.db2.gz CVHPZAUMQMEEEN-JOCHJYFZSA-N -1 0 470.497 2.841 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c([O-])c1 ZINC000020309526 555766867 /nfs/dbraw/zinc/76/68/67/555766867.db2.gz GQOBPQSVUPMOSO-OAQYLSRUSA-N -1 0 472.925 2.965 50 30 JFEARM O=S(=O)(N=C1CCCN1)c1cccc([N-]S(=O)(=O)c2ccccc2Br)c1 ZINC000013040981 556245366 /nfs/dbraw/zinc/24/53/66/556245366.db2.gz VPQOVTANANMMSK-UHFFFAOYSA-N -1 0 458.359 2.721 50 30 JFEARM COc1cc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc4c(c3)OCO4)cc2)nc(OC)n1 ZINC000100374222 569758276 /nfs/dbraw/zinc/75/82/76/569758276.db2.gz CKQYYYHWWAFTPA-KTKRTIGZSA-N -1 0 484.490 2.832 50 30 JFEARM O=C(NCC[N-]C(=O)C(F)(F)F)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000100915111 569775676 /nfs/dbraw/zinc/77/56/76/569775676.db2.gz AVWBVEDPZAMCGR-UHFFFAOYSA-N -1 0 456.261 2.977 50 30 JFEARM O=C1OCC([O-])=C1C(C1=C([O-])COC1=O)c1ccccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000101370133 569794549 /nfs/dbraw/zinc/79/45/49/569794549.db2.gz RBKREVHWBNOTIF-JOCHJYFZSA-N -1 0 462.502 2.830 50 30 JFEARM CN(C)c1nc(=NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])nc(NCc2ccccc2)[nH]1 ZINC000038172206 569799739 /nfs/dbraw/zinc/79/97/39/569799739.db2.gz JDECPRKSDZZKNX-SRZZPIQSSA-N -1 0 453.419 2.518 50 30 JFEARM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 ZINC000040156570 569821296 /nfs/dbraw/zinc/82/12/96/569821296.db2.gz LGQSWGYZJDXWBN-UHFFFAOYSA-N -1 0 466.479 2.528 50 30 JFEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102872111 569825964 /nfs/dbraw/zinc/82/59/64/569825964.db2.gz ZDAJIHNLFSXDQP-GOBJLOIFSA-N -1 0 479.470 2.869 50 30 JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@@H](O)c3cccc(O)c3)C1=O)O2 ZINC000253411921 570097850 /nfs/dbraw/zinc/09/78/50/570097850.db2.gz PHHNXDFRROEQDY-NGMZNZPNSA-N -1 0 479.485 2.597 50 30 biogenic JFEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](CO)C(=O)[O-] ZINC000253500111 570101398 /nfs/dbraw/zinc/10/13/98/570101398.db2.gz WTEHIYJRQNEEGH-OBCMOJATSA-N -1 0 475.582 2.772 50 30 biogenic JFEARM C[C@H](O)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253533627 570103336 /nfs/dbraw/zinc/10/33/36/570103336.db2.gz OLTUSUQAQZSEMW-HHAKMLJFSA-N -1 0 462.587 2.633 50 30 biogenic JFEARM COc1ccc(CCN(C)c2nc(N)c3c(N)nc(SCC(=O)[O-])cc3c2C#N)cc1OC ZINC000012641818 195071568 /nfs/dbraw/zinc/07/15/68/195071568.db2.gz ZWFVZLUHYYMVHB-UHFFFAOYSA-N -1 0 468.539 2.539 50 30 JFEARM COc1cc(/C=C2\Oc3cc(OCC(=O)NCCCC(=O)[O-])ccc3C2=O)cc(OC)c1OC ZINC000008791045 521968827 /nfs/dbraw/zinc/96/88/27/521968827.db2.gz JBBDFRJAWNCADY-NVMNQCDNSA-N -1 0 471.462 2.688 50 30 biogenic JFEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)NCCCC(=O)[O-])ccc3C2=O)c(OC)c1OC ZINC000012883957 523425430 /nfs/dbraw/zinc/42/54/30/523425430.db2.gz WTPOTUSQDKMHBK-ODLFYWEKSA-N -1 0 471.462 2.688 50 30 biogenic JFEARM COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000016346876 523665694 /nfs/dbraw/zinc/66/56/94/523665694.db2.gz XZSIBNOTUHHFOF-RDBACFOTSA-N -1 0 488.493 2.874 50 30 JFEARM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c1 ZINC000009715753 524647097 /nfs/dbraw/zinc/64/70/97/524647097.db2.gz YRFFFTBNEMMFOX-QFIPXVFZSA-N -1 0 459.524 2.707 50 30 JFEARM COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)[O-])ccc3C2=O)c1 ZINC000012886503 524800243 /nfs/dbraw/zinc/80/02/43/524800243.db2.gz PCZLXFNXBKGHNN-DUQUIBLKSA-N -1 0 453.447 2.774 50 30 biogenic JFEARM Cc1cc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1Br ZINC000009235274 525048595 /nfs/dbraw/zinc/04/85/95/525048595.db2.gz VLDBQVHFIDIEMQ-NFPAXOPASA-N -1 0 475.386 2.614 50 30 JFEARM COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(C(=O)[O-])cc3)C2)cc1OC ZINC000018199105 525399936 /nfs/dbraw/zinc/39/99/36/525399936.db2.gz RVTOMYCGSNEMRS-QVKFZJNVSA-N -1 0 461.478 2.991 50 30 JFEARM Cc1cc(Br)cc(C)c1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000009266432 526154203 /nfs/dbraw/zinc/15/42/03/526154203.db2.gz VYQOWULXXAIKSN-GKMRZYMFSA-N -1 0 475.386 2.532 50 30 JFEARM Cc1cc(Br)cc(C)c1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000009383252 526154530 /nfs/dbraw/zinc/15/45/30/526154530.db2.gz VYQOWULXXAIKSN-XRXOUNIRSA-N -1 0 475.386 2.532 50 30 JFEARM COc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000001132526 553914729 /nfs/dbraw/zinc/91/47/29/553914729.db2.gz XTMHZMFBMHMXRA-HXUWFJFHSA-N -1 0 471.510 2.772 50 30 JFEARM COc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000001132534 553914805 /nfs/dbraw/zinc/91/48/05/553914805.db2.gz XTMHZMFBMHMXRA-FQEVSTJZSA-N -1 0 471.510 2.772 50 30 JFEARM CC[C@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000002758482 554330239 /nfs/dbraw/zinc/33/02/39/554330239.db2.gz DLDDCGAZVYQHHN-SFHVURJKSA-N -1 0 499.574 2.886 50 30 JFEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])C(C)C)ccc3C2=O)cc1OC ZINC000008790514 554683738 /nfs/dbraw/zinc/68/37/38/554683738.db2.gz XGYNLFPWNIXKOF-HSELDNCXSA-N -1 0 455.463 2.924 50 30 biogenic JFEARM COc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020309465 555766546 /nfs/dbraw/zinc/76/65/46/555766546.db2.gz BBZGZRVNVFDFNV-HSZRJFAPSA-N -1 0 482.533 2.710 50 30 JFEARM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(C(=O)[O-])cc3)C2)cc1OC ZINC000018199103 556306687 /nfs/dbraw/zinc/30/66/87/556306687.db2.gz RVTOMYCGSNEMRS-YCRPNKLZSA-N -1 0 461.478 2.991 50 30 JFEARM Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4cccc(C#N)c4)c(Cl)cc32)no1 ZINC000065022431 569648943 /nfs/dbraw/zinc/64/89/43/569648943.db2.gz XPFNPCANAYKYLA-UHFFFAOYSA-N -1 0 459.871 2.630 50 30 JFEARM C=CCCOc1cccc(-c2nnc(CCC(=O)N3CCC[C@H](C(=O)OCC)C3)c(=O)[n-]2)c1 ZINC000034765863 569658470 /nfs/dbraw/zinc/65/84/70/569658470.db2.gz NZPKJUWLROJVPP-SFHVURJKSA-N -1 0 454.527 2.933 50 30 JFEARM COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)[C@@H]1CCN(c2ccccc2Br)C1=O ZINC000078564577 569706431 /nfs/dbraw/zinc/70/64/31/569706431.db2.gz OOCBYTSSLFKLIQ-ZDUSSCGKSA-N -1 0 481.324 2.934 50 30 JFEARM C=C(C)C[NH+]1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(Br)cc23)CC1 ZINC000036353838 569771628 /nfs/dbraw/zinc/77/16/28/569771628.db2.gz JFGPIOYEDKECMQ-LJQANCHMSA-N -1 0 450.333 2.808 50 30 JFEARM N#Cc1cccnc1N1CC[NH+]([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1 ZINC000036357656 569771899 /nfs/dbraw/zinc/77/18/99/569771899.db2.gz XXUFVIZUCWPHGV-FQEVSTJZSA-N -1 0 453.886 2.594 50 30 JFEARM O=[N+]([O-])c1cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c([O-])c([N+](=O)[O-])c1 ZINC000038160137 569799627 /nfs/dbraw/zinc/79/96/27/569799627.db2.gz ZCWAYSBKMWZKJA-FYJGNVAPSA-N -1 0 471.478 2.820 50 30 JFEARM C=CCn1c(=O)c2ccc(C(=O)N(CC(N)=O)Cc3ccc(Br)cc3)cc2[n-]c1=S ZINC000040152992 569820450 /nfs/dbraw/zinc/82/04/50/569820450.db2.gz CSGOODGVUZWJIX-UHFFFAOYSA-N -1 0 487.379 2.761 50 30 JFEARM COc1ccc(-n2c(=O)[nH]c([O-])c(C=Nc3ccc(I)cc3)c2=O)cc1 ZINC000105992973 569853636 /nfs/dbraw/zinc/85/36/36/569853636.db2.gz VBQXIBOGQJHWAB-KEBDBYFISA-N -1 0 463.231 2.595 50 30 JFEARM CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3cccc(C(F)(F)F)c3)C([O-])=C21 ZINC000221544060 569883719 /nfs/dbraw/zinc/88/37/19/569883719.db2.gz AJSNFODMFXEQAY-MDZRGWNJSA-N -1 0 498.413 2.679 50 30 JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@H](O)c3ccc(O)cc3)C1=O)O2 ZINC000253403388 570096879 /nfs/dbraw/zinc/09/68/79/570096879.db2.gz HDJQLGFFHYCRBY-GWLSYYLCSA-N -1 0 479.485 2.597 50 30 biogenic JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3c(C)noc3C)C1=O)O2 ZINC000253411991 570097852 /nfs/dbraw/zinc/09/78/52/570097852.db2.gz PNEUQLMIDHMPHX-OBZJUVQRSA-N -1 0 452.463 2.963 50 30 biogenic JFEARM C=CCn1c(=O)c2ccc(C(=O)[O-])cc2nc1SCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000002662374 194163389 /nfs/dbraw/zinc/16/33/89/194163389.db2.gz YYNMONUEFKCEAT-UHFFFAOYSA-N -1 0 453.476 2.783 50 30 JFEARM C/C(=N/N=C1/NC(=O)[C@@H](CC(=O)[O-])S1)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000009680330 518447988 /nfs/dbraw/zinc/44/79/88/518447988.db2.gz SWQOMGDFPOHHTE-VYZAVGSRSA-N -1 0 460.537 2.582 50 30 JFEARM C=CCNC(=O)CN1CCN(Cc2nc(=O)c3sc(-c4ccc(Cl)cc4)cc3[n-]2)CC1 ZINC000022013691 518889802 /nfs/dbraw/zinc/88/98/02/518889802.db2.gz SMOJTNUFZYWPCK-UHFFFAOYSA-N -1 0 457.987 2.725 50 30 JFEARM COc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)cc(Cl)c1OS(=O)(=O)c1ccccc1 ZINC000002918076 521986787 /nfs/dbraw/zinc/98/67/87/521986787.db2.gz FXAUOTZUENVBRT-SBUZPKSBSA-N -1 0 497.938 2.513 50 30 JFEARM COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)S2)cc1F ZINC000013893994 523361818 /nfs/dbraw/zinc/36/18/18/523361818.db2.gz QCBSDOOJAABFEA-LHSRNITLSA-N -1 0 458.471 2.873 50 30 JFEARM COC(=O)[C@@H](CSCc1ccccc1)NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000012417335 523591783 /nfs/dbraw/zinc/59/17/83/523591783.db2.gz PHDSYUYLTAHWDI-LJQANCHMSA-N -1 0 494.598 2.992 50 30 JFEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009339620 527584713 /nfs/dbraw/zinc/58/47/13/527584713.db2.gz QLRIWIGLCAZKTN-SELCWUDQSA-N -1 0 455.379 2.790 50 30 JFEARM COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1[N-]/N=C(\C#N)S(=O)(=O)C(C)C ZINC000002148490 554067737 /nfs/dbraw/zinc/06/77/37/554067737.db2.gz MFHATETVQJSKEF-LICLKQGHSA-N -1 0 467.616 2.511 50 30 JFEARM Cc1c(C(=O)[O-])sc2nc(CN3CCOCC3)nc(N3CCc4c(C#N)c(N)sc4C3)c12 ZINC000014125564 555696593 /nfs/dbraw/zinc/69/65/93/555696593.db2.gz MUEMQHMRGLGPFU-UHFFFAOYSA-N -1 0 470.580 2.608 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)c([O-])c1 ZINC000020309436 555766528 /nfs/dbraw/zinc/76/65/28/555766528.db2.gz LMHRNXIQTUFREU-QFIPXVFZSA-N -1 0 470.497 2.841 50 30 JFEARM COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])C(C)C)ccc3C2=O)c1 ZINC000012883839 556123984 /nfs/dbraw/zinc/12/39/84/556123984.db2.gz LPBMSRNBXFWFNE-HSELDNCXSA-N -1 0 455.463 2.924 50 30 biogenic JFEARM N#CCCN1CC[NH+]([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1 ZINC000036358787 569772211 /nfs/dbraw/zinc/77/22/11/569772211.db2.gz ZPUCMELAHWSGBZ-LJQANCHMSA-N -1 0 463.332 2.535 50 30 JFEARM CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C21 ZINC000100910826 569775369 /nfs/dbraw/zinc/77/53/69/569775369.db2.gz XQLGFDHONDELJD-FCEWJHQRSA-N -1 0 499.306 2.967 50 30 JFEARM COc1cc([N+](=O)[O-])cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1[O-] ZINC000036653062 569779724 /nfs/dbraw/zinc/77/97/24/569779724.db2.gz SNRKNUYJMBMRIX-HYARGMPZSA-N -1 0 456.507 2.921 50 30 JFEARM COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000102862967 569825208 /nfs/dbraw/zinc/82/52/08/569825208.db2.gz KFPPUJJJVHNZNM-YDJIHCHBSA-N -1 0 470.434 2.899 50 30 JFEARM COC(=O)C[C@H](c1cccc(O)c1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2cccc(O)c2)C(=O)C1=O ZINC000218039404 569882520 /nfs/dbraw/zinc/88/25/20/569882520.db2.gz XTPRZEIHWSLCNG-QZTJIDSGSA-N -1 0 496.468 2.867 50 30 biogenic JFEARM COC(=O)C[C@@H](c1ccc(O)cc1)C1C(=O)C(=O)C([C@@H](CC(=O)OC)c2ccc(O)cc2)=C([O-])C1=O ZINC000218116601 569882834 /nfs/dbraw/zinc/88/28/34/569882834.db2.gz JJTGGNKHLSFIOK-ROUUACIJSA-N -1 0 496.468 2.867 50 30 biogenic JFEARM COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000239248078 570049824 /nfs/dbraw/zinc/04/98/24/570049824.db2.gz XZSIBNOTUHHFOF-XTDINYQCSA-N -1 0 488.493 2.874 50 30 JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@H]3COc4ccccc4O3)C1=O)O2 ZINC000253413123 570098122 /nfs/dbraw/zinc/09/81/22/570098122.db2.gz TWHCABRHIZBTRV-PCXQBKHDSA-N -1 0 491.496 2.998 50 30 biogenic JFEARM C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])C=C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533114 570103198 /nfs/dbraw/zinc/10/31/98/570103198.db2.gz AKYJOMTULZVOCZ-INTCGPFNSA-N -1 0 486.609 2.895 50 30 biogenic JFEARM C[C@H](O)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253533624 570103340 /nfs/dbraw/zinc/10/33/40/570103340.db2.gz OLTUSUQAQZSEMW-AVWGJSCWSA-N -1 0 462.587 2.633 50 30 biogenic JFEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@H](C)O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253534129 570103447 /nfs/dbraw/zinc/10/34/47/570103447.db2.gz ZPIRFHWAOIDNJC-OCOZONIZSA-N -1 0 486.609 2.636 50 30 biogenic JFEARM C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191559 519182479 /nfs/dbraw/zinc/18/24/79/519182479.db2.gz VOCIVUJNBIMZOD-UHFFFAOYSA-N -1 0 469.498 2.962 50 30 JFEARM COc1c(Br)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1Br ZINC000009299704 521776487 /nfs/dbraw/zinc/77/64/87/521776487.db2.gz SOZRDDUWPFEDBB-GCEKQTQWSA-N -1 0 465.123 2.616 50 30 JFEARM COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(OCC(=O)[O-])cc3)C2)cc1OC ZINC000018199051 525399569 /nfs/dbraw/zinc/39/95/69/525399569.db2.gz UWDHPMUUXLXHHN-CMJOXMDJSA-N -1 0 491.504 2.757 50 30 JFEARM O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000009309673 527572083 /nfs/dbraw/zinc/57/20/83/527572083.db2.gz BKXWTSNVPCYDNU-BTZFRJOVSA-N -1 0 470.878 2.825 50 30 JFEARM COc1ccc(/C=N/N2C(=O)[C@H](CC(=O)[O-])S/C2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000006142259 554508401 /nfs/dbraw/zinc/50/84/01/554508401.db2.gz FYDMGUIMRPKKNA-UWULMWBHSA-N -1 0 493.545 2.933 50 30 JFEARM O=C1Nc2ccc(I)cc2C1=N[N-]c1nnc2c3ccccc3[nH]c2n1 ZINC000008386738 554569662 /nfs/dbraw/zinc/56/96/62/554569662.db2.gz MCTIFZDWCWUKDH-UHFFFAOYSA-N -1 0 455.219 2.879 50 30 JFEARM COc1ccc(OC)c(CN=Nc2ccc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)cc2[N+](=O)[O-])c1 ZINC000008762089 554661619 /nfs/dbraw/zinc/66/16/19/554661619.db2.gz VYPGZXFJBLRCBQ-LPYMAVHISA-N -1 0 492.510 2.543 50 30 JFEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020080159 555629167 /nfs/dbraw/zinc/62/91/67/555629167.db2.gz HZWYNVDHFXQIQC-SFHVURJKSA-N -1 0 455.379 2.946 50 30 JFEARM CN(C)c1ccc(-c2nc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)[n-]c(=O)c2C#N)cc1 ZINC000020215742 555711801 /nfs/dbraw/zinc/71/18/01/555711801.db2.gz BICAHQGKHICYCH-UHFFFAOYSA-N -1 0 489.513 2.676 50 30 JFEARM COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020309404 555766562 /nfs/dbraw/zinc/76/65/62/555766562.db2.gz WMQLHWOSCFDEDI-QHCPKHFHSA-N -1 0 482.533 2.710 50 30 JFEARM Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccc(Cl)cc23)NC([O-])=CSc2nnc(N)[nH]2)n1 ZINC000018088295 556285924 /nfs/dbraw/zinc/28/59/24/556285924.db2.gz QESAURKDFGOBON-UHFFFAOYSA-N -1 0 499.004 2.848 50 30 JFEARM N#CCCN1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2)CC1 ZINC000032985146 569608300 /nfs/dbraw/zinc/60/83/00/569608300.db2.gz RHTGGFKSCMIMKL-UHFFFAOYSA-N -1 0 483.525 2.909 50 30 JFEARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3cccc(C#N)c3)c(C)n2C)sc1C(=O)N1CCOCC1 ZINC000065036116 569653072 /nfs/dbraw/zinc/65/30/72/569653072.db2.gz ZIOVVOWGLGQKOT-UHFFFAOYSA-N -1 0 485.591 2.910 50 30 JFEARM O=C1OCC([O-])=C1C(C1=C([O-])COC1=O)c1ccccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000101370131 569794545 /nfs/dbraw/zinc/79/45/45/569794545.db2.gz RBKREVHWBNOTIF-QFIPXVFZSA-N -1 0 462.502 2.830 50 30 JFEARM O=[N+]([O-])c1cc(Br)c([O-])c(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)c1 ZINC000038182299 569800545 /nfs/dbraw/zinc/80/05/45/569800545.db2.gz IGJUTSIFEONWLC-RGVLZGJSSA-N -1 0 477.323 2.894 50 30 JFEARM COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000102862973 569825234 /nfs/dbraw/zinc/82/52/34/569825234.db2.gz KFPPUJJJVHNZNM-NHFXJNLRSA-N -1 0 470.434 2.899 50 30 JFEARM COC(=O)C[C@@H](c1cccc(O)c1)C1C(=O)C(=O)C([C@@H](CC(=O)OC)c2cccc(O)c2)=C([O-])C1=O ZINC000218039573 569882581 /nfs/dbraw/zinc/88/25/81/569882581.db2.gz XTPRZEIHWSLCNG-ROUUACIJSA-N -1 0 496.468 2.867 50 30 biogenic JFEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(N)=O)C(=O)[O-])CC[C@@]43C)[C@H]1CC[C@@H]2O ZINC000252679970 570094537 /nfs/dbraw/zinc/09/45/37/570094537.db2.gz UFLLAIAWPSWXOC-YSBULBLGSA-N -1 0 489.613 2.518 50 30 biogenic JFEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H](CO)C(=O)[O-] ZINC000253500110 570101397 /nfs/dbraw/zinc/10/13/97/570101397.db2.gz WTEHIYJRQNEEGH-KRCXLNHCSA-N -1 0 475.582 2.772 50 30 biogenic JFEARM CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)[O-])CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000253501595 570102493 /nfs/dbraw/zinc/10/24/93/570102493.db2.gz MAPFPOBNGDJZDM-UMHLLTOWSA-N -1 0 460.571 2.843 50 30 JFEARM C[C@H](O)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253533626 570103305 /nfs/dbraw/zinc/10/33/05/570103305.db2.gz OLTUSUQAQZSEMW-BLMHZMMESA-N -1 0 462.587 2.633 50 30 biogenic JFEARM COC(=O)[C@H](CC(C)C)NC(C)=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O ZINC000263584764 570170733 /nfs/dbraw/zinc/17/07/33/570170733.db2.gz AHSHWMDROLHSNL-QCKOTARZSA-N -1 0 471.506 2.746 50 30 biogenic JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC3CCN(C(=O)C4CC4)CC3)C1=O)O2 ZINC000263585315 570170962 /nfs/dbraw/zinc/17/09/62/570170962.db2.gz HGBOMQGPXXOHPD-OEJOPCPASA-N -1 0 494.544 2.559 50 30 biogenic JFEARM COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)[N-]c1ccc(C#N)cc1 ZINC000033276605 523075340 /nfs/dbraw/zinc/07/53/40/523075340.db2.gz MLWUIDSTAGOAQO-UHFFFAOYSA-N -1 0 465.491 2.912 50 30 JFEARM Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)n1 ZINC000006229140 524215428 /nfs/dbraw/zinc/21/54/28/524215428.db2.gz QPMSHFRSHKJYMI-UHFFFAOYSA-N -1 0 454.537 2.892 50 30 JFEARM COc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1Cl ZINC000032961679 525084221 /nfs/dbraw/zinc/08/42/21/525084221.db2.gz IZBWBILOOGWBTI-UHFFFAOYSA-N -1 0 478.958 2.883 50 30 JFEARM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(OCC(=O)[O-])cc3)C2)cc1OC ZINC000018199049 525233463 /nfs/dbraw/zinc/23/34/63/525233463.db2.gz UWDHPMUUXLXHHN-WNSKOXEYSA-N -1 0 491.504 2.757 50 30 JFEARM CSCC[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)[O-] ZINC000008790352 525549245 /nfs/dbraw/zinc/54/92/45/525549245.db2.gz BETFBNMBDGAYED-PADWCVLASA-N -1 0 471.487 2.733 50 30 biogenic JFEARM Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009123808 526154700 /nfs/dbraw/zinc/15/47/00/526154700.db2.gz BWVHGFFFBRRXBY-MHCREENLSA-N -1 0 489.413 2.922 50 30 JFEARM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl ZINC000009240628 527576236 /nfs/dbraw/zinc/57/62/36/527576236.db2.gz BRSJHMVOYNCGMB-CSYCWZJQSA-N -1 0 495.804 2.959 50 30 JFEARM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000009291061 527576603 /nfs/dbraw/zinc/57/66/03/527576603.db2.gz KLOXHDGYLYLAHP-CAYLLJQQSA-N -1 0 451.353 2.850 50 30 JFEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)[O-])C(C)C)ccc3C2=O)c(OC)c1 ZINC000008790368 554683617 /nfs/dbraw/zinc/68/36/17/554683617.db2.gz SKTRZFBXXHDWLG-LIHBCPLWSA-N -1 0 455.463 2.924 50 30 biogenic JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c([O-])c1 ZINC000020309560 555766840 /nfs/dbraw/zinc/76/68/40/555766840.db2.gz PIGKYOIAXPSUCY-OAQYLSRUSA-N -1 0 472.925 2.965 50 30 JFEARM N#Cc1nc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)[n-]c1C#N ZINC000012544336 556020380 /nfs/dbraw/zinc/02/03/80/556020380.db2.gz GEMHAEOSSUKNSE-UHFFFAOYSA-N -1 0 454.899 2.636 50 30 JFEARM N#CCCN1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4cccc(F)c4)ccc3n2)CC1 ZINC000032985246 569608268 /nfs/dbraw/zinc/60/82/68/569608268.db2.gz DGYAJVYXVGQFAC-UHFFFAOYSA-N -1 0 483.525 2.909 50 30 JFEARM Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4ccc(C#N)cc4)c(Cl)cc32)no1 ZINC000065022427 569648955 /nfs/dbraw/zinc/64/89/55/569648955.db2.gz XGEJJUQXJHXZEL-UHFFFAOYSA-N -1 0 459.871 2.630 50 30 JFEARM COc1ccc(C(C)=NNC(=N)S[C@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1F ZINC000100293484 569756984 /nfs/dbraw/zinc/75/69/84/569756984.db2.gz GCULSOPXEZQUMT-PKOLSWDWSA-N -1 0 458.471 2.637 50 30 JFEARM CCOC(=O)c1ccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cccc([N+](=O)[O-])c2[O-])cc1 ZINC000038169996 569799770 /nfs/dbraw/zinc/79/97/70/569799770.db2.gz USKAROGOFIEBDY-UFFVCSGVSA-N -1 0 464.398 2.993 50 30 JFEARM C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCc2ccc(OC)c(OC)c2)c1=O ZINC000170624607 569873402 /nfs/dbraw/zinc/87/34/02/569873402.db2.gz RIQBUFPURSPDII-UHFFFAOYSA-N -1 0 454.479 2.858 50 30 JFEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](CO)C(=O)[O-] ZINC000253500112 570101409 /nfs/dbraw/zinc/10/14/09/570101409.db2.gz WTEHIYJRQNEEGH-SQSLZHQJSA-N -1 0 475.582 2.772 50 30 biogenic JFEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])CC[C@@]43C)[C@H]1CC[C@@H]2O ZINC000253534085 570103387 /nfs/dbraw/zinc/10/33/87/570103387.db2.gz YTQVCBMLJUWKIU-NQWCDHNASA-N -1 0 474.598 2.729 50 30 biogenic JFEARM CC[C@H](C)[C@H](NC(C)=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O)C(=O)OC ZINC000263585236 570170939 /nfs/dbraw/zinc/17/09/39/570170939.db2.gz GOJWCCCYORPUGI-YHZGSPRCSA-N -1 0 471.506 2.746 50 30 biogenic JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H](C)c3nnc4ccccn43)C1=O)O2 ZINC000263586055 570171467 /nfs/dbraw/zinc/17/14/67/570171467.db2.gz PHFISFDRBPZRKJ-JVRFTUQXSA-N -1 0 488.500 2.962 50 30 biogenic JFEARM C#CCOc1c(I)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OC ZINC000015945707 518317905 /nfs/dbraw/zinc/31/79/05/518317905.db2.gz WFJOAHJSUNFBHD-GDNBJRDFSA-N -1 0 474.254 2.773 50 30 JFEARM C=CCN(CC=C)C(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000009493206 518762309 /nfs/dbraw/zinc/76/23/09/518762309.db2.gz XVMNAVIXJQVPLU-UHFFFAOYSA-N -1 0 459.480 2.753 50 30 JFEARM C=CCSc1nc([O-])c(C(c2ccc(O)cc2)C2C(=O)N=C(SCC=C)NC2=O)c(=O)[nH]1 ZINC000012343935 519079502 /nfs/dbraw/zinc/07/95/02/519079502.db2.gz ATMNVHXWOKHWTM-UHFFFAOYSA-N -1 0 472.548 2.706 50 30 JFEARM CCOC(=O)c1ccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000036026040 521522888 /nfs/dbraw/zinc/52/28/88/521522888.db2.gz JENHHHDJVFEKLQ-UFFVCSGVSA-N -1 0 464.398 2.993 50 30 JFEARM COC(=O)c1sccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000022021440 522452345 /nfs/dbraw/zinc/45/23/45/522452345.db2.gz JBAIUQSRUJKVTD-UHFFFAOYSA-N -1 0 471.582 2.586 50 30 JFEARM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000009237218 527576725 /nfs/dbraw/zinc/57/67/25/527576725.db2.gz CNKIERHQWVSDPC-CAYLLJQQSA-N -1 0 451.353 2.850 50 30 JFEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009333827 527585117 /nfs/dbraw/zinc/58/51/17/527585117.db2.gz QLRIWIGLCAZKTN-GHNGSUTGSA-N -1 0 455.379 2.790 50 30 JFEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)NC1=O ZINC000033497986 527637432 /nfs/dbraw/zinc/63/74/32/527637432.db2.gz ZZTZRTDSZWXDPU-IXJMWADBSA-N -1 0 467.912 2.504 50 30 JFEARM O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C([O-])=C([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-] ZINC000005809447 554494135 /nfs/dbraw/zinc/49/41/35/554494135.db2.gz WKICHCKLCBACCD-ZFWWWQNUSA-N -1 0 454.178 2.966 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c([O-])c1 ZINC000020309457 555766602 /nfs/dbraw/zinc/76/66/02/555766602.db2.gz ZMZIJTGTYXBFLV-QFIPXVFZSA-N -1 0 452.507 2.701 50 30 JFEARM COc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020310359 555768316 /nfs/dbraw/zinc/76/83/16/555768316.db2.gz PPAUKTQOSHIGTL-NRFANRHFSA-N -1 0 472.925 2.965 50 30 JFEARM C=CCn1c(=O)c2ccc(C(=O)NC[C@H](c3ccc(C)o3)N3CCOCC3)cc2[n-]c1=S ZINC000025398744 556213741 /nfs/dbraw/zinc/21/37/41/556213741.db2.gz GYXOKJCCLVUYKN-LJQANCHMSA-N -1 0 454.552 2.576 50 30 JFEARM COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(OCC(=O)[O-])cc3)C2)cc1OC ZINC000018199047 556306659 /nfs/dbraw/zinc/30/66/59/556306659.db2.gz UWDHPMUUXLXHHN-IQMFZBJNSA-N -1 0 491.504 2.757 50 30 JFEARM N#CCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)c(C(=O)[O-])c2)CC1 ZINC000033006874 569615040 /nfs/dbraw/zinc/61/50/40/569615040.db2.gz YUJJOSBBUKVBBR-UHFFFAOYSA-N -1 0 493.383 2.984 50 30 JFEARM N#CCCN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)COc4ccccc4)ccc3n2)CC1 ZINC000033010417 569616723 /nfs/dbraw/zinc/61/67/23/569616723.db2.gz YASOFWGDJHPMGV-UHFFFAOYSA-N -1 0 459.506 2.986 50 30 JFEARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(C#N)cc3)cn2C)sc1C(=O)N1CCOCC1 ZINC000065137580 569668550 /nfs/dbraw/zinc/66/85/50/569668550.db2.gz IXMFGICAQDYFIK-UHFFFAOYSA-N -1 0 471.564 2.602 50 30 JFEARM O=[N+]([O-])c1cc(Br)cc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)c1[O-] ZINC000038161254 569799587 /nfs/dbraw/zinc/79/95/87/569799587.db2.gz HQDRKIIKTSMTBK-RGVLZGJSSA-N -1 0 477.323 2.894 50 30 JFEARM COc1ccc(Oc2cc3c(cc2[N-]S(=O)(=O)c2cccc(C#N)c2)n(C)c(=O)c(=O)n3C)cc1 ZINC000102512981 569813700 /nfs/dbraw/zinc/81/37/00/569813700.db2.gz KSOOCMJMTOBYHQ-UHFFFAOYSA-N -1 0 492.513 2.711 50 30 JFEARM CC(=O)N[C@H](CSC1=C/C(=N/S(=O)(=O)c2ccc(F)cc2C)c2ccccc2C1=O)C(=O)[O-] ZINC000103693025 569837082 /nfs/dbraw/zinc/83/70/82/569837082.db2.gz WTFWEHLNWMCLOO-IFJOVRIVSA-N -1 0 490.534 2.715 50 30 JFEARM COC(=O)C[C@H](c1ccc(O)cc1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccc(O)cc2)C(=O)C1=O ZINC000218116457 569882779 /nfs/dbraw/zinc/88/27/79/569882779.db2.gz JJTGGNKHLSFIOK-QZTJIDSGSA-N -1 0 496.468 2.867 50 30 biogenic JFEARM COc1ccc(/C=C2/Oc3c(ccc([O-])c3CN3CCN(S(=O)(=O)C(C)C)CC3)C2=O)cc1 ZINC000252506894 570082590 /nfs/dbraw/zinc/08/25/90/570082590.db2.gz WCTATIJVLKGCDF-HYARGMPZSA-N -1 0 472.563 2.873 50 30 biogenic JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@@H](O)c3ccc(O)cc3)C1=O)O2 ZINC000253403394 570096845 /nfs/dbraw/zinc/09/68/45/570096845.db2.gz HDJQLGFFHYCRBY-NGMZNZPNSA-N -1 0 479.485 2.597 50 30 biogenic JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3c(C)n[nH]c3C)C1=O)O2 ZINC000253414209 570098565 /nfs/dbraw/zinc/09/85/65/570098565.db2.gz WUDVWBJQILZGKX-JYFCICGUSA-N -1 0 451.479 2.698 50 30 biogenic JFEARM O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C([O-])=C([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-] ZINC000005809446 194407496 /nfs/dbraw/zinc/40/74/96/194407496.db2.gz WKICHCKLCBACCD-DZGCQCFKSA-N -1 0 454.178 2.966 50 30 JFEARM CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000016115060 520639663 /nfs/dbraw/zinc/63/96/63/520639663.db2.gz FYYASVWZAJIGKE-FNLSEGDXSA-N -1 0 491.547 2.558 50 30 JFEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1 ZINC000027497353 520896693 /nfs/dbraw/zinc/89/66/93/520896693.db2.gz KIRTZNCJPRPCKN-HKOYGPOVSA-N -1 0 454.537 2.957 50 30 JFEARM CCOC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1 ZINC000016154840 521529508 /nfs/dbraw/zinc/52/95/08/521529508.db2.gz MRCNGDZDLBSBMS-UHFFFAOYSA-N -1 0 479.580 2.915 50 30 JFEARM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccccc32)c([N+](=O)[O-])c1 ZINC000009140151 526398106 /nfs/dbraw/zinc/39/81/06/526398106.db2.gz JYPXLEOLLJJENV-UHFFFAOYSA-N -1 0 481.446 2.862 50 30 JFEARM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl ZINC000009243022 527571940 /nfs/dbraw/zinc/57/19/40/527571940.db2.gz PXAOIHJGJKXLJY-ZJVHTTKQSA-N -1 0 481.777 2.569 50 30 JFEARM Cc1cccc(N2C(=O)C(=Cc3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)[N-]C2=S)c1 ZINC000002177521 554077883 /nfs/dbraw/zinc/07/78/83/554077883.db2.gz WDKFTCRFTLQEFF-LDADJPATSA-N -1 0 472.548 2.935 50 30 JFEARM C=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000002859263 554385928 /nfs/dbraw/zinc/38/59/28/554385928.db2.gz LMLPCHFEKVOWMD-UHFFFAOYSA-N -1 0 457.537 2.885 50 30 JFEARM COc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3cccc(S(=O)(=O)N4CCCCC4)c3)c2)c1 ZINC000009440118 555210277 /nfs/dbraw/zinc/21/02/77/555210277.db2.gz WQWRZQZSZFZAEE-UHFFFAOYSA-N -1 0 493.541 2.829 50 30 JFEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020080163 555629056 /nfs/dbraw/zinc/62/90/56/555629056.db2.gz HZWYNVDHFXQIQC-GOSISDBHSA-N -1 0 455.379 2.946 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)c([O-])c1 ZINC000020309434 555766522 /nfs/dbraw/zinc/76/65/22/555766522.db2.gz LMHRNXIQTUFREU-JOCHJYFZSA-N -1 0 470.497 2.841 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)c([O-])c1 ZINC000020310110 555768148 /nfs/dbraw/zinc/76/81/48/555768148.db2.gz GJGUNXGACMIOCF-QFIPXVFZSA-N -1 0 452.507 2.620 50 30 JFEARM Cc1ccc(S(=O)(=O)n2cc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)[O-])S3)c3ccccc32)cc1 ZINC000015857618 556025201 /nfs/dbraw/zinc/02/52/01/556025201.db2.gz FKQARQRLYBWHHQ-NMONLQQWSA-N -1 0 470.532 2.583 50 30 JFEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])C(C)C)ccc3C2=O)c(OC)c1OC ZINC000012885450 556124281 /nfs/dbraw/zinc/12/42/81/556124281.db2.gz YGBIIJAHARBWNP-BYHQVZLYSA-N -1 0 485.489 2.933 50 30 biogenic JFEARM COc1cc(/C=C2/Oc3cc(OCC(=O)N[C@H](C(=O)[O-])C(C)C)ccc3C2=O)cc(OC)c1OC ZINC000012888903 556124565 /nfs/dbraw/zinc/12/45/65/556124565.db2.gz RDMACVGSFTVFHD-TWHMRZPUSA-N -1 0 485.489 2.933 50 30 biogenic JFEARM C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccco1 ZINC000018201339 556308878 /nfs/dbraw/zinc/30/88/78/556308878.db2.gz HJTUHAIGOGVUEC-CYBMUJFWSA-N -1 0 455.496 2.977 50 30 JFEARM C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@H](C)NC(=O)c1ccco1 ZINC000018201341 556308925 /nfs/dbraw/zinc/30/89/25/556308925.db2.gz HJTUHAIGOGVUEC-ZDUSSCGKSA-N -1 0 455.496 2.977 50 30 JFEARM COc1ccc2c(c1)c(/C=C1\Oc3c(ccc([O-])c3CN3CCN(CCO)CC3)C1=O)cn2C ZINC000028182447 556316418 /nfs/dbraw/zinc/31/64/18/556316418.db2.gz JYEFICSZCAMMRS-CFRMEGHHSA-N -1 0 463.534 2.619 50 30 JFEARM COc1ccc(Br)cc1/C=C1\Oc2c(ccc([O-])c2CN2CCN(CCO)CC2)C1=O ZINC000019371106 556347137 /nfs/dbraw/zinc/34/71/37/556347137.db2.gz KQHSNLFYPJJXTM-BKUYFWCQSA-N -1 0 489.366 2.889 50 30 JFEARM COc1ccc(CCNC(=O)CSc2nc(-c3ccc(OC)cc3)c(C#N)c(=O)[n-]2)cc1 ZINC000031610579 556400412 /nfs/dbraw/zinc/40/04/12/556400412.db2.gz OWNUOOWCSUGEDB-UHFFFAOYSA-N -1 0 450.520 2.777 50 30 JFEARM CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CCC#N)CC2)cc1 ZINC000032961974 569602680 /nfs/dbraw/zinc/60/26/80/569602680.db2.gz XUTKLQWGDSYCQL-UHFFFAOYSA-N -1 0 458.540 2.620 50 30 JFEARM C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191560 569700029 /nfs/dbraw/zinc/70/00/29/569700029.db2.gz TXXRFOCXSUQEHZ-UHFFFAOYSA-N -1 0 481.534 2.832 50 30 JFEARM CCOc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000095201985 569722077 /nfs/dbraw/zinc/72/20/77/569722077.db2.gz SGGGOYSWCPRGFX-FQEVSTJZSA-N -1 0 457.483 2.526 50 30 JFEARM CCOc1cc([N+](=O)[O-])cc(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCOCC3)n2)c1[O-] ZINC000036478553 569776238 /nfs/dbraw/zinc/77/62/38/569776238.db2.gz QDCKFUYTFCXWTA-OEAKJJBVSA-N -1 0 480.485 2.910 50 30 JFEARM CC(=O)N[C@@H](CSC1=C/C(=N\S(=O)(=O)c2ccc(F)cc2C)c2ccccc2C1=O)C(=O)[O-] ZINC000103693020 569837108 /nfs/dbraw/zinc/83/71/08/569837108.db2.gz WTFWEHLNWMCLOO-WLXKGNRNSA-N -1 0 490.534 2.715 50 30 JFEARM Cc1c(C([O-])=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)nnn1-c1ccc(F)cc1 ZINC000048237527 569845418 /nfs/dbraw/zinc/84/54/18/569845418.db2.gz BJFINKBZMQTZJE-FQEVSTJZSA-N -1 0 472.484 2.622 50 30 JFEARM COc1ccc(-n2c(=O)[nH]c([O-])c(C=Nc3ccccc3I)c2=O)cc1 ZINC000104980633 569847746 /nfs/dbraw/zinc/84/77/46/569847746.db2.gz VLGFRSDMDPDAEJ-KEBDBYFISA-N -1 0 463.231 2.595 50 30 JFEARM Cc1c(N2C(=O)CSC2=NN=Cc2cc([N+](=O)[O-])ccc2[O-])c(=O)n(-c2ccccc2)n1C ZINC000252622227 570087598 /nfs/dbraw/zinc/08/75/98/570087598.db2.gz NQZNGQWJPZSVJN-UHFFFAOYSA-N -1 0 466.479 2.568 50 30 JFEARM C[C@H](O)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253533629 570103285 /nfs/dbraw/zinc/10/32/85/570103285.db2.gz OLTUSUQAQZSEMW-OEBOSSLGSA-N -1 0 462.587 2.633 50 30 biogenic JFEARM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OCC)c([O-])c([N+](=O)[O-])c1 ZINC000102556942 130206214 /nfs/dbraw/zinc/20/62/14/130206214.db2.gz IAWPXPJCELJACP-BAXPTACRSA-N -1 0 488.493 2.875 50 30 JFEARM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OCC)c([O-])c([N+](=O)[O-])c1 ZINC000102556945 130206229 /nfs/dbraw/zinc/20/62/29/130206229.db2.gz IAWPXPJCELJACP-JPJOULJCSA-N -1 0 488.493 2.875 50 30 JFEARM CCOc1ccc(Br)cc1S(=O)(=O)[N-]C(=O)Cn1c(=O)cnc2ccccc21 ZINC000040129706 520864180 /nfs/dbraw/zinc/86/41/80/520864180.db2.gz FOAIQVWDKLLXRZ-UHFFFAOYSA-N -1 0 466.313 2.903 50 30 JFEARM CCCCOc1cccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009422236 520903528 /nfs/dbraw/zinc/90/35/28/520903528.db2.gz FHSNKMUGSSOLDD-ZVDNPCSMSA-N -1 0 454.570 2.722 50 30 JFEARM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1 ZINC000009715751 524647170 /nfs/dbraw/zinc/64/71/70/524647170.db2.gz YRFFFTBNEMMFOX-JOCHJYFZSA-N -1 0 459.524 2.707 50 30 JFEARM Cc1ccc(Nc2nc(N=NCc3ccc([O-])c([N+](=O)[O-])c3)nc(N3CCOCC3)n2)cc1 ZINC000015133348 525328136 /nfs/dbraw/zinc/32/81/36/525328136.db2.gz FTJBPRXYYQKFBT-LPYMAVHISA-N -1 0 450.459 2.820 50 30 JFEARM Cc1cc(Br)cc(C)c1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000009383255 526155820 /nfs/dbraw/zinc/15/58/20/526155820.db2.gz VYQOWULXXAIKSN-QVBCLBDKSA-N -1 0 475.386 2.532 50 30 JFEARM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl ZINC000009243023 527571869 /nfs/dbraw/zinc/57/18/69/527571869.db2.gz PXAOIHJGJKXLJY-BCJLPTRNSA-N -1 0 481.777 2.569 50 30 JFEARM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000016741180 527575927 /nfs/dbraw/zinc/57/59/27/527575927.db2.gz QSSVANJFJPZITM-CQIAGOGUSA-N -1 0 450.460 2.562 50 30 JFEARM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000011907347 527576750 /nfs/dbraw/zinc/57/67/50/527576750.db2.gz QSSVANJFJPZITM-WVTFGQHQSA-N -1 0 450.460 2.562 50 30 JFEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)[O-])C(C)C)ccc3C2=O)cc1OC ZINC000008790132 554683297 /nfs/dbraw/zinc/68/32/97/554683297.db2.gz XGYNLFPWNIXKOF-OFHGOEMBSA-N -1 0 455.463 2.924 50 30 biogenic JFEARM CC(C)[C@H](NC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)C(=O)[O-] ZINC000008861634 554758911 /nfs/dbraw/zinc/75/89/11/554758911.db2.gz LYBRODOMFQZHLG-IBGZPJMESA-N -1 0 450.520 2.852 50 30 JFEARM CCOC(=O)Cc1csc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)n1 ZINC000013545014 555489795 /nfs/dbraw/zinc/48/97/95/555489795.db2.gz KGBRINAVJNPWDW-UHFFFAOYSA-N -1 0 455.521 2.601 50 30 JFEARM Cc1c(/N=C2\SC(CC(=O)[O-])C(=O)N2/N=C/c2ccccc2O)c(=O)n(-c2ccccc2)n1C ZINC000013659573 555555855 /nfs/dbraw/zinc/55/58/55/555555855.db2.gz SYXBBSLURNGYLC-PTFHFGIGSA-N -1 0 479.518 2.630 50 30 JFEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020065232 555625116 /nfs/dbraw/zinc/62/51/16/555625116.db2.gz FDYIECIRWBMMCA-GOSISDBHSA-N -1 0 455.379 2.946 50 30 JFEARM COc1ccc(-c2nc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)[n-]c(=O)c2C#N)cc1 ZINC000020249672 555743759 /nfs/dbraw/zinc/74/37/59/555743759.db2.gz FRJCNNNPNGQXQK-UHFFFAOYSA-N -1 0 476.470 2.618 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c([O-])c1 ZINC000020309455 555766571 /nfs/dbraw/zinc/76/65/71/555766571.db2.gz ZMZIJTGTYXBFLV-JOCHJYFZSA-N -1 0 452.507 2.701 50 30 JFEARM COc1ccc(C(=O)Oc2c(Cl)cc(/C=N\N=C3/NC(=O)[C@@H](CC(=O)[O-])S3)cc2OC)cc1 ZINC000016115805 556126520 /nfs/dbraw/zinc/12/65/20/556126520.db2.gz AIAJXFSLIJIASV-GENGVREBSA-N -1 0 491.909 2.973 50 30 JFEARM O=C([O-])COc1ccccc1[C@@H]1c2c(=O)[nH]c(=O)[nH]c2NC2=C1C(=O)C[C@H](c1cccs1)C2 ZINC000018200576 556308293 /nfs/dbraw/zinc/30/82/93/556308293.db2.gz NOASNDMUNGGIHE-ZMZPIMSZSA-N -1 0 465.487 2.546 50 30 JFEARM Cc1cccc(N2C(=O)C(=Cc3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)[N-]C2=S)c1 ZINC000035241488 563119396 /nfs/dbraw/zinc/11/93/96/563119396.db2.gz WDKFTCRFTLQEFF-PDGQHHTCSA-N -1 0 472.548 2.935 50 30 JFEARM COc1cc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc4c(c3)OCO4)cc2)nc(OC)n1 ZINC000008716729 569596544 /nfs/dbraw/zinc/59/65/44/569596544.db2.gz CKQYYYHWWAFTPA-MDZDMXLPSA-N -1 0 484.490 2.832 50 30 JFEARM C=CCCOc1cccc(-c2nnc(CCC(=O)N3CCC[C@@H](C(=O)OCC)C3)c(=O)[n-]2)c1 ZINC000034765860 569658410 /nfs/dbraw/zinc/65/84/10/569658410.db2.gz NZPKJUWLROJVPP-GOSISDBHSA-N -1 0 454.527 2.933 50 30 JFEARM CC(=O)NCc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2CCN(c3ccccc3Br)C2=O)cc1 ZINC000078564617 569706359 /nfs/dbraw/zinc/70/63/59/569706359.db2.gz WXBCTYXHMOGKRX-MRXNPFEDSA-N -1 0 494.367 2.784 50 30 JFEARM CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C21 ZINC000100910828 569775420 /nfs/dbraw/zinc/77/54/20/569775420.db2.gz XQLGFDHONDELJD-FRQCXROJSA-N -1 0 499.306 2.967 50 30 JFEARM Cc1c(C([O-])=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)nnn1-c1ccc(F)cc1 ZINC000048237525 569845426 /nfs/dbraw/zinc/84/54/26/569845426.db2.gz BJFINKBZMQTZJE-HXUWFJFHSA-N -1 0 472.484 2.622 50 30 JFEARM COc1ccc(-n2c(=O)[nH]c([O-])c(C=Nc3ccc(I)c(C)c3)c2=O)cc1 ZINC000104980640 569847804 /nfs/dbraw/zinc/84/78/04/569847804.db2.gz IXRZYFKLEWPURY-UFFVCSGVSA-N -1 0 477.258 2.904 50 30 JFEARM COC(=O)COc1ccc([C@@H](CC(=O)OC)C2=C([O-])c3ccccc3C(=O)C2=O)cc1OC ZINC000217929044 569882143 /nfs/dbraw/zinc/88/21/43/569882143.db2.gz CXZAAMSRXSFAQI-MRXNPFEDSA-N -1 0 454.431 2.785 50 30 biogenic JFEARM CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253501596 570102507 /nfs/dbraw/zinc/10/25/07/570102507.db2.gz MAPFPOBNGDJZDM-VPXOTIMISA-N -1 0 460.571 2.843 50 30 JFEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000253534083 570103382 /nfs/dbraw/zinc/10/33/82/570103382.db2.gz YTQVCBMLJUWKIU-BALJACFJSA-N -1 0 474.598 2.729 50 30 biogenic JFEARM NS(=O)(=O)c1ccc(N=NC(C(=O)C(F)(F)F)=C([O-])c2ccc(Br)cc2)cc1 ZINC000004486399 194390957 /nfs/dbraw/zinc/39/09/57/194390957.db2.gz KDQTYTDPSJSQFO-QRVIBDJDSA-N -1 0 478.246 2.879 50 30 JFEARM CCOC(=O)c1cc(C#N)c(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)[n-]c1=O ZINC000020366414 521426284 /nfs/dbraw/zinc/42/62/84/521426284.db2.gz VROSCQFBYBGOKH-UHFFFAOYSA-N -1 0 455.824 2.817 50 30 JFEARM COc1cc(C2=NO[C@@](CC(=O)[O-])(C(=O)Nc3ccc(C(C)=O)cc3)C2)ccc1OCC#N ZINC000009043359 522307451 /nfs/dbraw/zinc/30/74/51/522307451.db2.gz NOXXOHYAIVTXLU-QHCPKHFHSA-N -1 0 451.435 2.777 50 30 JFEARM O=C1c2ccc([O-])c(CN3CCN(CCO)CC3)c2O/C1=C\c1cc(Cl)cc2c1OCOC2 ZINC000020650473 527122807 /nfs/dbraw/zinc/12/28/07/527122807.db2.gz KNMHXTYCKCDWGN-NHDPSOOVSA-N -1 0 472.925 2.638 50 30 JFEARM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl ZINC000009237876 527576575 /nfs/dbraw/zinc/57/65/75/527576575.db2.gz BRSJHMVOYNCGMB-FNLIHQSHSA-N -1 0 495.804 2.959 50 30 JFEARM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000009293169 527576737 /nfs/dbraw/zinc/57/67/37/527576737.db2.gz KLOXHDGYLYLAHP-XXCOKPDCSA-N -1 0 451.353 2.850 50 30 JFEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)[O-])C(C)C)ccc3C2=O)c(OC)c1OC ZINC000008876256 554771509 /nfs/dbraw/zinc/77/15/09/554771509.db2.gz YGBIIJAHARBWNP-LYFUXTGPSA-N -1 0 485.489 2.933 50 30 biogenic JFEARM COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)S2)cc1F ZINC000013893991 555641768 /nfs/dbraw/zinc/64/17/68/555641768.db2.gz QCBSDOOJAABFEA-XMQIJXBMSA-N -1 0 458.471 2.873 50 30 JFEARM COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020309406 555766608 /nfs/dbraw/zinc/76/66/08/555766608.db2.gz WMQLHWOSCFDEDI-HSZRJFAPSA-N -1 0 482.533 2.710 50 30 JFEARM COc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020310363 555768428 /nfs/dbraw/zinc/76/84/28/555768428.db2.gz PPAUKTQOSHIGTL-OAQYLSRUSA-N -1 0 472.925 2.965 50 30 JFEARM CCCc1nnc(NC(=O)CSc2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)[n-]2)s1 ZINC000020595925 555839064 /nfs/dbraw/zinc/83/90/64/555839064.db2.gz AEAWREHPHVNESX-UHFFFAOYSA-N -1 0 455.569 2.909 50 30 JFEARM COc1ccc(C(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)[O-])S3)cc2Cl)cc1 ZINC000015857380 556025246 /nfs/dbraw/zinc/02/52/46/556025246.db2.gz XPHNPNSGCNNAOJ-CPHRPENTSA-N -1 0 461.883 2.964 50 30 JFEARM C=CCN1C(=O)C(=Cc2cc(OCC)c(OCC(=O)[O-])cc2Br)C(=O)NC1=S ZINC000016688172 556151808 /nfs/dbraw/zinc/15/18/08/556151808.db2.gz FEXAVDMKAZVWCA-WDZFZDKYSA-N -1 0 469.313 2.964 50 30 JFEARM C=CCn1c(=O)c2ccc(C(=O)N[C@H](CN3CCOCC3)c3ccc(C)cc3)cc2[n-]c1=S ZINC000032905053 556530525 /nfs/dbraw/zinc/53/05/25/556530525.db2.gz QDKVJGDSRLUKPC-JOCHJYFZSA-N -1 0 464.591 2.983 50 30 JFEARM CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4ccc(C#N)cc4)c(Cl)cc32)no1 ZINC000065022506 569649082 /nfs/dbraw/zinc/64/90/82/569649082.db2.gz QSTGOSSFLMACDJ-UHFFFAOYSA-N -1 0 473.898 2.883 50 30 JFEARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3cccc(C#N)c3)cn2C)sc1C(=O)N1CCOCC1 ZINC000065137583 569668495 /nfs/dbraw/zinc/66/84/95/569668495.db2.gz HWYDNJCNHUBVRW-UHFFFAOYSA-N -1 0 471.564 2.602 50 30 JFEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(S(N)(=O)=O)cc4)c3=O)n2)cc1 ZINC000100341603 569757684 /nfs/dbraw/zinc/75/76/84/569757684.db2.gz VSSIYBSRGXJQIT-HKOYGPOVSA-N -1 0 470.536 2.657 50 30 JFEARM C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCCc2ccc(OC)c(OC)c2)c1=O ZINC000170624612 569873382 /nfs/dbraw/zinc/87/33/82/569873382.db2.gz DLITZABWUSIABS-UHFFFAOYSA-N -1 0 468.506 2.900 50 30 JFEARM CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3cccc(C(F)(F)F)c3)C([O-])=C21 ZINC000221544002 569883698 /nfs/dbraw/zinc/88/36/98/569883698.db2.gz AJSNFODMFXEQAY-GPMSIDNRSA-N -1 0 498.413 2.679 50 30 JFEARM Cc1ccc(Nc2nc(N=NCc3ccc([O-])c([N+](=O)[O-])c3)nc(N3CCOCC3)n2)cc1 ZINC000252603727 570085332 /nfs/dbraw/zinc/08/53/32/570085332.db2.gz FTJBPRXYYQKFBT-UHFFFAOYSA-N -1 0 450.459 2.820 50 30 JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCCCCC(=O)[O-])C1=O)O2 ZINC000253412089 570097838 /nfs/dbraw/zinc/09/78/38/570097838.db2.gz PVAOTRLYHPZCMC-JYFCICGUSA-N -1 0 457.479 2.803 50 30 biogenic JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCNC(=O)OC(C)(C)C)C1=O)O2 ZINC000253412861 570098078 /nfs/dbraw/zinc/09/80/78/570098078.db2.gz SHEGETRBZJWLPL-ZTBKZUISSA-N -1 0 486.521 2.683 50 30 biogenic JFEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253534131 570103412 /nfs/dbraw/zinc/10/34/12/570103412.db2.gz ZPIRFHWAOIDNJC-QQSLYALSSA-N -1 0 486.609 2.636 50 30 biogenic JFEARM O=C1Nc2ccccc2C1=N[N-]c1nc(Nc2ccc3ccccc3c2)nc(N2CCOCC2)n1 ZINC000334161179 570184720 /nfs/dbraw/zinc/18/47/20/570184720.db2.gz VSXAXKGAPSMBOX-UHFFFAOYSA-N -1 0 466.505 2.795 50 30 JFEARM N#Cc1ccccc1NC(=O)COC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000003265413 194256433 /nfs/dbraw/zinc/25/64/33/194256433.db2.gz FFVPVIRAZZMOFJ-UHFFFAOYSA-N -1 0 457.489 2.922 50 30 JFEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102499379 130153426 /nfs/dbraw/zinc/15/34/26/130153426.db2.gz PZMPHZJWEWJTPD-SELCWUDQSA-N -1 0 455.379 2.790 50 30 JFEARM COc1c(Br)cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1Br ZINC000009299703 521776120 /nfs/dbraw/zinc/77/61/20/521776120.db2.gz SOZRDDUWPFEDBB-BFWYJWDPSA-N -1 0 465.123 2.616 50 30 JFEARM COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3CN3CCN(CCO)CC3)C1=O)cn2C ZINC000020649412 525598011 /nfs/dbraw/zinc/59/80/11/525598011.db2.gz JYEFICSZCAMMRS-ZMOGYAJESA-N -1 0 463.534 2.619 50 30 JFEARM Cc1cc(Br)cc(C)c1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009266433 526155338 /nfs/dbraw/zinc/15/53/38/526155338.db2.gz VYQOWULXXAIKSN-QWSKVMDVSA-N -1 0 475.386 2.532 50 30 JFEARM Cc1nnc(C)n1/N=C/c1cc(I)cc(I)c1[O-] ZINC000009109030 526325659 /nfs/dbraw/zinc/32/56/59/526325659.db2.gz GZIQOBBQNZKEHH-LHHJGKSTSA-N -1 0 468.036 2.692 50 30 JFEARM O=C([O-])C1CCN(C(=O)COc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)CC1 ZINC000009452289 527562816 /nfs/dbraw/zinc/56/28/16/527562816.db2.gz YXSFJCWNJYEKHZ-FBHDLOMBSA-N -1 0 451.431 2.734 50 30 JFEARM O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl ZINC000009243869 527571809 /nfs/dbraw/zinc/57/18/09/527571809.db2.gz PXAOIHJGJKXLJY-YOSPKHMWSA-N -1 0 481.777 2.569 50 30 JFEARM O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl ZINC000009243024 527571932 /nfs/dbraw/zinc/57/19/32/527571932.db2.gz PXAOIHJGJKXLJY-KCSHYBADSA-N -1 0 481.777 2.569 50 30 JFEARM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000009293170 527576051 /nfs/dbraw/zinc/57/60/51/527576051.db2.gz KLOXHDGYLYLAHP-HTEIRJRZSA-N -1 0 451.353 2.850 50 30 JFEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O ZINC000033497988 527631329 /nfs/dbraw/zinc/63/13/29/527631329.db2.gz ASNZYIRQQUDECU-VYXQJKENSA-N -1 0 467.912 2.504 50 30 JFEARM Cc1ccc(S(=O)(=O)n2cc(/C=N/N=C3/NC(=O)[C@H](CC(=O)[O-])S3)c3ccccc32)cc1 ZINC000002891977 554409131 /nfs/dbraw/zinc/40/91/31/554409131.db2.gz FKQARQRLYBWHHQ-QPHXDFOYSA-N -1 0 470.532 2.583 50 30 JFEARM Cc1c(N2C(=O)CS/C2=N\N=C\c2cc([N+](=O)[O-])ccc2[O-])c(=O)n(-c2ccccc2)n1C ZINC000008399635 554574993 /nfs/dbraw/zinc/57/49/93/554574993.db2.gz NQZNGQWJPZSVJN-VPEKAMMISA-N -1 0 466.479 2.568 50 30 JFEARM COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)NCCCC(=O)[O-])ccc2C1=O ZINC000008790168 554683302 /nfs/dbraw/zinc/68/33/02/554683302.db2.gz VULXBQOAUBKOKV-FBHDLOMBSA-N -1 0 471.462 2.688 50 30 biogenic JFEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1 ZINC000008861105 554757792 /nfs/dbraw/zinc/75/77/92/554757792.db2.gz JTMBGKWZPKKMLH-QJOMJCCJSA-N -1 0 485.507 2.556 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c([O-])c1 ZINC000020309431 555766537 /nfs/dbraw/zinc/76/65/37/555766537.db2.gz PEHHXPGCUAKYJG-FQEVSTJZSA-N -1 0 458.536 2.763 50 30 JFEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])C(C)C)ccc3C2=O)c(OC)c1 ZINC000012881286 556123753 /nfs/dbraw/zinc/12/37/53/556123753.db2.gz SKTRZFBXXHDWLG-JZRHZWBPSA-N -1 0 455.463 2.924 50 30 biogenic JFEARM O=C1c2ccc([O-])c(CN3CCN(CCO)CC3)c2O/C1=C\c1ccc(Br)cc1 ZINC000019371062 556346966 /nfs/dbraw/zinc/34/69/66/556346966.db2.gz ALWNETSKTSQGRI-MOSHPQCFSA-N -1 0 459.340 2.881 50 30 JFEARM CCOc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1 ZINC000032961685 556578696 /nfs/dbraw/zinc/57/86/96/556578696.db2.gz KGBZDZDZDKRBTA-UHFFFAOYSA-N -1 0 458.540 2.620 50 30 JFEARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(C#N)cc3)c(C)n2C)sc1C(=O)N1CCOCC1 ZINC000065036110 569653096 /nfs/dbraw/zinc/65/30/96/569653096.db2.gz LWFVLYHENAYZPB-UHFFFAOYSA-N -1 0 485.591 2.910 50 30 JFEARM NC(=O)c1ccccc1NC(=O)C(=O)C=C([O-])c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1 ZINC000100721705 569767735 /nfs/dbraw/zinc/76/77/35/569767735.db2.gz JYTYXJQSDPJVSA-UHFFFAOYSA-N -1 0 481.464 2.785 50 30 JFEARM N#Cc1cccnc1N1CC[NH+]([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1 ZINC000036357657 569771973 /nfs/dbraw/zinc/77/19/73/569771973.db2.gz XXUFVIZUCWPHGV-HXUWFJFHSA-N -1 0 453.886 2.594 50 30 JFEARM CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C21 ZINC000221544122 569883693 /nfs/dbraw/zinc/88/36/93/569883693.db2.gz XQLGFDHONDELJD-GPMSIDNRSA-N -1 0 499.306 2.967 50 30 JFEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@H]5C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253498761 570100762 /nfs/dbraw/zinc/10/07/62/570100762.db2.gz QHCQNAGGXZTXNU-PMADHENESA-N -1 0 498.620 2.733 50 30 biogenic JFEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])C=C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533113 570103192 /nfs/dbraw/zinc/10/31/92/570103192.db2.gz AKYJOMTULZVOCZ-ICKKZEJGSA-N -1 0 486.609 2.895 50 30 biogenic JFEARM O=C([N-]S(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(c2c(F)c(F)nc(F)c2F)CC1 ZINC000003770993 194361204 /nfs/dbraw/zinc/36/12/04/194361204.db2.gz ASVGRCCSIHJMSW-UHFFFAOYSA-N -1 0 486.369 2.877 50 30 JFEARM O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C([O-])=C([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-] ZINC000005809445 194407539 /nfs/dbraw/zinc/40/75/39/194407539.db2.gz WKICHCKLCBACCD-HIFRSBDPSA-N -1 0 454.178 2.966 50 30 JFEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(N)=O)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000253533896 195478792 /nfs/dbraw/zinc/47/87/92/195478792.db2.gz UFLLAIAWPSWXOC-KRCXLNHCSA-N -1 0 489.613 2.518 50 30 biogenic JFEARM CCCCNC(=O)N=S(=O)([O-])c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000003312843 520554491 /nfs/dbraw/zinc/55/44/91/520554491.db2.gz VBQCOHCUZCVMAG-UHFFFAOYSA-N -1 0 450.473 2.848 50 30 JFEARM CCCCOc1cccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009422238 520903404 /nfs/dbraw/zinc/90/34/04/520903404.db2.gz FHSNKMUGSSOLDD-DKYWCIHHSA-N -1 0 454.570 2.722 50 30 JFEARM COc1cc(C2=NO[C@](CC(=O)[O-])(C(=O)Nc3ccc(C(C)=O)cc3)C2)ccc1OCC#N ZINC000009043356 522309240 /nfs/dbraw/zinc/30/92/40/522309240.db2.gz NOXXOHYAIVTXLU-HSZRJFAPSA-N -1 0 451.435 2.777 50 30 JFEARM COc1ccc(C(C)=NNC(=N)S[C@@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1F ZINC000016677568 523360327 /nfs/dbraw/zinc/36/03/27/523360327.db2.gz GCULSOPXEZQUMT-SCWWFSKWSA-N -1 0 458.471 2.846 50 30 JFEARM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-]c1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000095376468 527389548 /nfs/dbraw/zinc/38/95/48/527389548.db2.gz PSDRCGZZIIMBBE-UHFFFAOYSA-N -1 0 458.905 2.520 50 30 JFEARM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000009309671 527571285 /nfs/dbraw/zinc/57/12/85/527571285.db2.gz BKXWTSNVPCYDNU-BBUDENQASA-N -1 0 470.878 2.825 50 30 JFEARM CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N(CC)CC)ccc1-2 ZINC000000973052 553888066 /nfs/dbraw/zinc/88/80/66/553888066.db2.gz AEESOEJLSASDMP-UHFFFAOYSA-N -1 0 465.597 2.955 50 30 JFEARM N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(=O)(=O)[N-]c3ncccn3)cc1)CCC2 ZINC000006328242 554531503 /nfs/dbraw/zinc/53/15/03/554531503.db2.gz SJJCZQPBDPQMMQ-UHFFFAOYSA-N -1 0 466.548 2.764 50 30 JFEARM N#Cc1ccccc1NC(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000009738731 555470399 /nfs/dbraw/zinc/47/03/99/555470399.db2.gz PJTRQVINEGHRDA-UHFFFAOYSA-N -1 0 493.497 2.926 50 30 JFEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020065230 555625282 /nfs/dbraw/zinc/62/52/82/555625282.db2.gz FDYIECIRWBMMCA-SFHVURJKSA-N -1 0 455.379 2.946 50 30 JFEARM COc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020309467 555766576 /nfs/dbraw/zinc/76/65/76/555766576.db2.gz BBZGZRVNVFDFNV-QHCPKHFHSA-N -1 0 482.533 2.710 50 30 JFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c([O-])c1 ZINC000020309401 555766613 /nfs/dbraw/zinc/76/66/13/555766613.db2.gz SXDRMXVQXRMAEG-QFIPXVFZSA-N -1 0 470.497 2.841 50 30 JFEARM O=C([O-])CN1C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C#Cc4cccs4)c3)cc21 ZINC000023144515 556022955 /nfs/dbraw/zinc/02/29/55/556022955.db2.gz HZOFTMULXUUAGV-UHFFFAOYSA-N -1 0 468.512 2.759 50 30 JFEARM C=CCCOc1ccc(-c2nnc(CCC(=O)N3CCC(C(=O)OCC)CC3)c(=O)[n-]2)cc1OC ZINC000034767443 569658767 /nfs/dbraw/zinc/65/87/67/569658767.db2.gz UJGUFBZCXQRUOW-UHFFFAOYSA-N -1 0 484.553 2.942 50 30 JFEARM NS(=O)(=O)c1ccc(N=NC(C(=O)C(F)(F)F)=C([O-])c2ccc(Br)cc2)cc1 ZINC000100428365 569760526 /nfs/dbraw/zinc/76/05/26/569760526.db2.gz KDQTYTDPSJSQFO-YDZHTSKRSA-N -1 0 478.246 2.879 50 30 JFEARM C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Br)ccc23)CC1 ZINC000036357449 569771937 /nfs/dbraw/zinc/77/19/37/569771937.db2.gz AFNSUJWYMNJEIQ-IBGZPJMESA-N -1 0 450.333 2.808 50 30 JFEARM N#CCCN1CC[NH+]([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1 ZINC000036358786 569772217 /nfs/dbraw/zinc/77/22/17/569772217.db2.gz ZPUCMELAHWSGBZ-IBGZPJMESA-N -1 0 463.332 2.535 50 30 JFEARM COc1ccc(Oc2cc3c(cc2[N-]S(=O)(=O)c2ccc(C#N)cc2)n(C)c(=O)c(=O)n3C)cc1 ZINC000102513078 569813769 /nfs/dbraw/zinc/81/37/69/569813769.db2.gz CFYXCLUAQVVLTD-UHFFFAOYSA-N -1 0 492.513 2.711 50 30 JFEARM COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000239248077 570049813 /nfs/dbraw/zinc/04/98/13/570049813.db2.gz XZSIBNOTUHHFOF-WOVYWWTOSA-N -1 0 488.493 2.874 50 30 JFEARM CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000252679417 570094295 /nfs/dbraw/zinc/09/42/95/570094295.db2.gz MAPFPOBNGDJZDM-MWGRHRFLSA-N -1 0 460.571 2.843 50 30 biogenic JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@@H]3COc4ccccc4O3)C1=O)O2 ZINC000253413124 570098124 /nfs/dbraw/zinc/09/81/24/570098124.db2.gz TWHCABRHIZBTRV-VJVFJBEASA-N -1 0 491.496 2.998 50 30 biogenic JFEARM C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533111 570103209 /nfs/dbraw/zinc/10/32/09/570103209.db2.gz AKYJOMTULZVOCZ-GIZNBKTGSA-N -1 0 486.609 2.895 50 30 biogenic JFEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000253534088 570103402 /nfs/dbraw/zinc/10/34/02/570103402.db2.gz YTQVCBMLJUWKIU-ZXELUEJKSA-N -1 0 474.598 2.729 50 30 biogenic JFEARM COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)[N-]c1cccnc1 ZINC000001080925 194020556 /nfs/dbraw/zinc/02/05/56/194020556.db2.gz PFBVEHBKXOJJAM-UHFFFAOYSA-N -1 0 452.448 2.744 50 30 JFEARM C=CCNc1nnc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)s1 ZINC000011394336 518968361 /nfs/dbraw/zinc/96/83/61/518968361.db2.gz DNQBUGKJRVHSEK-GFCCVEGCSA-N -1 0 477.597 2.846 50 30 JFEARM CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000020561115 520210510 /nfs/dbraw/zinc/21/05/10/520210510.db2.gz HLDSFYHUBHTPNC-OWOPXTPDSA-N -1 0 488.493 2.875 50 30 JFEARM CCCCOc1cccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009422237 520902127 /nfs/dbraw/zinc/90/21/27/520902127.db2.gz FHSNKMUGSSOLDD-XDLCVMBESA-N -1 0 454.570 2.722 50 30 JFEARM COc1cc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])C(C)C)ccc3C2=O)cc(OC)c1OC ZINC000008791792 521968126 /nfs/dbraw/zinc/96/81/26/521968126.db2.gz RDMACVGSFTVFHD-WQKFDGFASA-N -1 0 485.489 2.933 50 30 biogenic JFEARM COc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)CCCC(=O)[O-])c2)c(OC)c1 ZINC000022572206 525015994 /nfs/dbraw/zinc/01/59/94/525015994.db2.gz MDGMUKWBZWVFNB-UCQKPKSFSA-N -1 0 463.512 2.600 50 30 JFEARM CC[C@@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000002758483 554330209 /nfs/dbraw/zinc/33/02/09/554330209.db2.gz DLDDCGAZVYQHHN-GOSISDBHSA-N -1 0 499.574 2.886 50 30 JFEARM CSCC[C@H](NC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)C(=O)[O-] ZINC000008861629 554758863 /nfs/dbraw/zinc/75/88/63/554758863.db2.gz DCWDWEJUDOTTMO-INIZCTEOSA-N -1 0 482.587 2.949 50 30 JFEARM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OCC)c([O-])c([N+](=O)[O-])c1 ZINC000020175565 555681580 /nfs/dbraw/zinc/68/15/80/555681580.db2.gz IAWPXPJCELJACP-JVMOKEISSA-N -1 0 488.493 2.875 50 30 JFEARM Cc1cc(C)nc(NC(=NCCc2cnc[nH]2)NC([O-])=CSc2nc3ccccc3o2)n1 ZINC000020353297 555780942 /nfs/dbraw/zinc/78/09/42/555780942.db2.gz VBBQPKHTPHDSFJ-UHFFFAOYSA-N -1 0 450.528 2.877 50 30 JFEARM NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1cccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])c1 ZINC000025435875 556215305 /nfs/dbraw/zinc/21/53/05/556215305.db2.gz KBQRUKJMJWAWQR-UHFFFAOYSA-N -1 0 489.513 2.779 50 30 JFEARM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(OCC(=O)[O-])cc3)C2)cc1OC ZINC000018199045 556306692 /nfs/dbraw/zinc/30/66/92/556306692.db2.gz UWDHPMUUXLXHHN-NPMXOYFQSA-N -1 0 491.504 2.757 50 30 JFEARM O=C([O-])COc1ccccc1[C@H]1c2c(=O)[nH]c(=O)[nH]c2NC2=C1C(=O)C[C@H](c1cccs1)C2 ZINC000018200575 556308307 /nfs/dbraw/zinc/30/83/07/556308307.db2.gz NOASNDMUNGGIHE-ADLMAVQZSA-N -1 0 465.487 2.546 50 30 JFEARM O=C([O-])COc1ccccc1[C@H]1c2c(=O)[nH]c(=O)[nH]c2NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000018200578 556308336 /nfs/dbraw/zinc/30/83/36/556308336.db2.gz NOASNDMUNGGIHE-BBATYDOGSA-N -1 0 465.487 2.546 50 30 JFEARM CCN(Cc1ccccc1)S(=O)(=O)[N-]C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 ZINC000062626324 569613804 /nfs/dbraw/zinc/61/38/04/569613804.db2.gz JINVESJJBAVTNZ-UHFFFAOYSA-N -1 0 476.540 2.946 50 30 JFEARM CCOc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000095201986 569722101 /nfs/dbraw/zinc/72/21/01/569722101.db2.gz SGGGOYSWCPRGFX-HXUWFJFHSA-N -1 0 457.483 2.526 50 30 JFEARM CN(C)c1nc(=NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])nc(NCc2ccccc2)[nH]1 ZINC000252613719 570086395 /nfs/dbraw/zinc/08/63/95/570086395.db2.gz JDECPRKSDZZKNX-UHFFFAOYSA-N -1 0 453.419 2.518 50 30 JFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC(=O)NC3CCCCC3)C1=O)O2 ZINC000253414915 570098700 /nfs/dbraw/zinc/09/87/00/570098700.db2.gz ZBFJIOSGNBHHME-WGKDYUSESA-N -1 0 482.533 2.607 50 30 biogenic JFEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533116 570103179 /nfs/dbraw/zinc/10/31/79/570103179.db2.gz AKYJOMTULZVOCZ-QCNZNKLQSA-N -1 0 486.609 2.895 50 30 biogenic JFEARM