smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CNC(=O)[C@H]2O[C@H](CC[NH+]3CCN(c4ccccc4OC)CC3)CC[C@@H]2O)cc1 ZINC000030879326 291473720 /nfs/dbraw/zinc/47/37/20/291473720.db2.gz NWHNPXSUBFLEHD-GVUKDKGQSA-N 1 0 483.609 2.441 40 0 biogenic,in-vitro JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@@H]1c1ccc(O)c(OCC)c1 ZINC000020674827 195199380 /nfs/dbraw/zinc/19/93/80/195199380.db2.gz MJOKSEIGXORQOF-FGZHOGPDSA-N 1 0 484.528 2.458 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1ccc(F)cc1 ZINC000020674788 195199526 /nfs/dbraw/zinc/19/95/26/195199526.db2.gz PUYZVHGVWWLOOB-SFTDATJTSA-N 1 0 454.502 2.363 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1ccc(F)cc1 ZINC000020674661 195199537 /nfs/dbraw/zinc/19/95/37/195199537.db2.gz FZVMLWMHNQFCHR-FCHUYYIVSA-N 1 0 482.512 2.078 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1ccc(O)c(OCC)c1 ZINC000020674845 195199859 /nfs/dbraw/zinc/19/98/59/195199859.db2.gz DVRYKBCLABYDNQ-PKTZIBPZSA-N 1 0 496.564 2.328 40 0 JEABRO C[NH+]1CCN(CCCNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)CC1 ZINC000022829907 523899383 /nfs/dbraw/zinc/89/93/83/523899383.db2.gz YTIPTNLVYFAVLW-UHFFFAOYSA-N 1 0 462.591 2.159 40 0 JEABRO COc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(C)(=O)=O)cc1OC ZINC000044857301 524361703 /nfs/dbraw/zinc/36/17/03/524361703.db2.gz NCLNZWSYLPFREE-UHFFFAOYSA-N 1 0 461.584 2.382 40 0 JEABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCCOC ZINC000006193375 554517363 /nfs/dbraw/zinc/51/73/63/554517363.db2.gz MFGJYXOMVIIAPX-UHFFFAOYSA-N 1 0 462.616 2.354 40 0 JEABRO Cc1cc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006300306 554529496 /nfs/dbraw/zinc/52/94/96/554529496.db2.gz AOFXZWFQMKVMLE-UHFFFAOYSA-N 1 0 473.687 2.495 40 0 JEABRO CC(C)[C@@H](c1nnnn1C(C)(C)C)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498789 555424854 /nfs/dbraw/zinc/42/48/54/555424854.db2.gz XDRNUGAIADGNSU-FQEVSTJZSA-N 1 0 456.547 2.232 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccccc2)c2cc3cc(OC)c(OC)cc3[nH]c2=O)CC1 ZINC000020080713 555629509 /nfs/dbraw/zinc/62/95/09/555629509.db2.gz NNINXDHXICILSX-DEOSSOPVSA-N 1 0 489.580 2.307 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1 ZINC000022530307 555931578 /nfs/dbraw/zinc/93/15/78/555931578.db2.gz GOOXYXPWCFFKHG-YADHBBJMSA-N 1 0 450.539 2.219 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@@H]1c1ccc(O)c(OCC)c1 ZINC000022741678 555949601 /nfs/dbraw/zinc/94/96/01/555949601.db2.gz GXSKSSXOOXKTOI-FGZHOGPDSA-N 1 0 484.528 2.458 40 0 JEABRO CC[NH+]1CCN([C@@H](c2nnnn2C2CCCCC2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000019527954 556351959 /nfs/dbraw/zinc/35/19/59/556351959.db2.gz XBIKWMFDBXVVME-JOCHJYFZSA-N 1 0 465.558 2.475 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817734 556384182 /nfs/dbraw/zinc/38/41/82/556384182.db2.gz ZPXWUTNOIXUBSQ-FGZHOGPDSA-N 1 0 466.538 2.232 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817764 556384211 /nfs/dbraw/zinc/38/42/11/556384211.db2.gz ZBKGDTIHDXHAOC-XZOQPEGZSA-N 1 0 480.565 2.228 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817823 556384237 /nfs/dbraw/zinc/38/42/37/556384237.db2.gz MXLFSBMTMGVKBF-FGZHOGPDSA-N 1 0 484.528 2.371 40 0 JEABRO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](C[C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2cccs2)C1 ZINC000067870825 560050588 /nfs/dbraw/zinc/05/05/88/560050588.db2.gz HSTCDGSPTYQRTA-JRSUCEMESA-N 1 0 488.679 2.018 40 0 biogenic,in-vitro JEABRO CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NS(=O)(=O)c5cccc(F)c5)c43)C2)CC1 ZINC000035415767 560081384 /nfs/dbraw/zinc/08/13/84/560081384.db2.gz VBGWNFMRKBLSPR-ZWKOTPCHSA-N 1 0 488.585 2.218 40 0 biogenic,in-vitro JEABRO COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CC[NH+](CC4CCOCC4)CC3)O2)c1 ZINC000096036673 569732233 /nfs/dbraw/zinc/73/22/33/569732233.db2.gz SLWREORTRAYPCD-JOCHJYFZSA-N 1 0 454.571 2.325 40 0 JEABRO COc1ccc(C[N@@H+]2CCC[C@]3(C(=O)N4CCOCC4)CN(c4ncccn4)C[C@@H]3C2)cc1 ZINC000096056170 569732559 /nfs/dbraw/zinc/73/25/59/569732559.db2.gz PGMCUWPQJXDMMU-OFVILXPXSA-N 1 0 451.571 2.063 40 0 JEABRO CCCCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]C3CCN(c4ncccn4)CC3)C2=O)cc1 ZINC000102405625 569812906 /nfs/dbraw/zinc/81/29/06/569812906.db2.gz UVFXXAFLYNYLMU-HXUWFJFHSA-N 1 0 451.527 2.324 40 0 JEABRO C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N(C)CC(OC)OC)c(=O)cc21 ZINC000103586446 569836476 /nfs/dbraw/zinc/83/64/76/569836476.db2.gz NBSNRQQBHSDJRI-SFHVURJKSA-O 1 0 459.563 2.313 40 0 JEABRO COc1ccc(S(=O)(=O)NCCC[N@@H+]2CCc3ccccc3C2)cc1N1C(=O)CCC1=O ZINC000223339772 569908013 /nfs/dbraw/zinc/90/80/13/569908013.db2.gz ZMWUWNGSBHBOKK-UHFFFAOYSA-N 1 0 457.552 2.075 40 0 JEABRO CCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)cn[nH+]3)CC2)cc1 ZINC000224324534 569940601 /nfs/dbraw/zinc/94/06/01/569940601.db2.gz QVLOZZCLASSLKY-UHFFFAOYSA-N 1 0 461.588 2.003 40 0 JEABRO CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)cc2)CC1 ZINC000224628635 569951415 /nfs/dbraw/zinc/95/14/15/569951415.db2.gz LKBJVZRZWAUJQD-UHFFFAOYSA-N 1 0 470.639 2.290 40 0 JEABRO COc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1N1C(=O)CCC1=O ZINC000224639317 569951848 /nfs/dbraw/zinc/95/18/48/569951848.db2.gz WHSSHGMHQUSDJU-UHFFFAOYSA-N 1 0 457.552 2.423 40 0 JEABRO COc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCC2)cc1C(=O)N1CCOCC1 ZINC000224775921 569957122 /nfs/dbraw/zinc/95/71/22/569957122.db2.gz OITYNBBJUXSYDQ-UHFFFAOYSA-N 1 0 473.595 2.242 40 0 JEABRO CC(=O)NCC(=O)N[C@@H]1C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@H](O)[C@H]1[N@H+](C)Cc1ccccc1 ZINC000257209679 570110932 /nfs/dbraw/zinc/11/09/32/570110932.db2.gz BRLJCESRIADYQL-SCPDWHHUSA-N 1 0 479.499 2.339 40 0 JEABRO CC(C)[NH+]1CCN(CC(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)CC1 ZINC000257233769 570118188 /nfs/dbraw/zinc/11/81/88/570118188.db2.gz GQQORYAIYIPTGE-QHCPKHFHSA-N 1 0 493.656 2.388 40 0 JEABRO C[NH+](C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)c3cscn3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O ZINC000257248376 570122744 /nfs/dbraw/zinc/12/27/44/570122744.db2.gz JDJWCJSEQRFQQG-SPVWCITHSA-N 1 0 459.612 2.410 40 0 JEABRO CC(C)(NC(=O)c1cccc(F)c1)C(=O)N1CC[C@@](O)(C[NH+]2CCN(c3ccccc3)CC2)C1 ZINC000257255056 570124614 /nfs/dbraw/zinc/12/46/14/570124614.db2.gz KFXSHROATHMOQF-AREMUKBSSA-N 1 0 468.573 2.120 40 0 JEABRO CCCn1c(=O)oc2cc(NC(=O)CN3CC[C@](O)(C[NH+]4CCC(F)(F)CC4)C3)ccc21 ZINC000257263747 570127432 /nfs/dbraw/zinc/12/74/32/570127432.db2.gz LRGGZSAVUUVBJV-NRFANRHFSA-N 1 0 452.502 2.111 40 0 JEABRO CCCn1c(=O)oc2cc(NC(=O)CN3CC[C@@](O)(C[NH+]4CCC(F)(F)CC4)C3)ccc21 ZINC000257263748 570127495 /nfs/dbraw/zinc/12/74/95/570127495.db2.gz LRGGZSAVUUVBJV-OAQYLSRUSA-N 1 0 452.502 2.111 40 0 JEABRO O=C(c1ccc(-c2cncnc2)nc1)N1CC[N@H+](Cc2ccccc2)C[C@@](O)(Cn2cccn2)C1 ZINC000257284841 570134038 /nfs/dbraw/zinc/13/40/38/570134038.db2.gz PENLSKUHRHOVAG-SANMLTNESA-N 1 0 469.549 2.124 40 0 JEABRO COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1CC[C@](O)(C[NH+]2CCC(NC(C)=O)CC2)C1 ZINC000257292154 570136195 /nfs/dbraw/zinc/13/61/95/570136195.db2.gz QKFQVOYGRMSGKE-MHZLTWQESA-N 1 0 484.641 2.261 40 0 JEABRO CC(=O)N[C@]12CN(CC(=O)Nc3ccc4c(c3)OCCCO4)[C@H](c3ccccc3)[C@H]1CC[NH2+]C2 ZINC000257292706 570136419 /nfs/dbraw/zinc/13/64/19/570136419.db2.gz QMPYBRHNFRCXHE-LPPUWEFUSA-N 1 0 464.566 2.328 40 0 JEABRO Cc1cc(N2CC[C@@](O)(CN(C)C(=O)C3(Cc4ccccc4F)CC[NH+](C)CC3)C2)ncn1 ZINC000257328809 570147072 /nfs/dbraw/zinc/14/70/72/570147072.db2.gz XHFAXWYGPCLSJU-RUZDIDTESA-N 1 0 455.578 2.278 40 0 JEABRO Cc1sc2ncnc(NCCC(=O)N3CCC[C@]4(Cc5c(nc(N)nc5N)O4)CC3)c2c1C ZINC000257333015 570148442 /nfs/dbraw/zinc/14/84/42/570148442.db2.gz XZRKUOKPBOSGFC-JOCHJYFZSA-N 1 0 468.587 2.451 40 0 JEABRO CC(=O)N1CCN(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257339158 570150177 /nfs/dbraw/zinc/15/01/77/570150177.db2.gz ZAKXEQIPZZQFRN-SFHVURJKSA-N 1 0 472.549 2.366 40 0 JEABRO COCc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)no1 ZINC000015673430 291472085 /nfs/dbraw/zinc/47/20/85/291472085.db2.gz HIGKQRSCOGRDHO-ROUUACIJSA-N 1 0 467.570 2.486 40 0 biogenic,in-vitro JEABRO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CC[N@@H+]2CCC[C@H]2C1)OCCO3 ZINC000001222939 194074985 /nfs/dbraw/zinc/07/49/85/194074985.db2.gz IVFHQUJWUPNRMM-CPJSRVTESA-N 1 0 499.575 2.204 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1ccc(C)cc1 ZINC000020674652 195199375 /nfs/dbraw/zinc/19/93/75/195199375.db2.gz KJSNGIAZEOCWAG-PKTZIBPZSA-N 1 0 478.549 2.248 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@@H]1c1ccc(O)c(OCC)c1 ZINC000020674830 195199891 /nfs/dbraw/zinc/19/98/91/195199891.db2.gz MJOKSEIGXORQOF-FCHUYYIVSA-N 1 0 484.528 2.458 40 0 JEABRO Cc1cn2c(nc3c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000020815333 195229477 /nfs/dbraw/zinc/22/94/77/195229477.db2.gz RTWBKXRBICWEGK-UHFFFAOYSA-N 1 0 488.951 2.021 40 0 JEABRO COCCCN1C(=O)[C@H]2[C@@H](Cc3c[nH]c4ccccc34)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O ZINC000020760256 195217577 /nfs/dbraw/zinc/21/75/77/195217577.db2.gz KCYWLJXGKNZHBW-FYBXHKAZSA-N 1 0 458.518 2.168 40 0 JEABRO COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CC[NH+](CC4CCOCC4)CC3)O2)cc1 ZINC000096036727 129955637 /nfs/dbraw/zinc/95/56/37/129955637.db2.gz WXNBCXOAKUNSEV-QFIPXVFZSA-N 1 0 454.571 2.325 40 0 JEABRO C[NH+]1CCN(CCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000022829862 523896538 /nfs/dbraw/zinc/89/65/38/523896538.db2.gz UWWAMFRQRAFSSW-UHFFFAOYSA-N 1 0 483.009 2.428 40 0 JEABRO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CC[N@@H+]4CCC[C@@H]4C3)cc2c1 ZINC000022796537 524058519 /nfs/dbraw/zinc/05/85/19/524058519.db2.gz RPSAIRVSTJFWPO-VIZSFHNOSA-N 1 0 463.586 2.125 40 0 JEABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc2c(c1)OCO2 ZINC000044874138 525150837 /nfs/dbraw/zinc/15/08/37/525150837.db2.gz ATHHQBBMBJYOMW-UHFFFAOYSA-N 1 0 459.568 2.484 40 0 JEABRO CCOCCCNC(=S)N(CCC[NH+](C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000006195243 554518226 /nfs/dbraw/zinc/51/82/26/554518226.db2.gz MCISKISCTSCRJM-UHFFFAOYSA-N 1 0 462.616 2.354 40 0 JEABRO Cc1ccc2cc(CN(CCN3CCOCC3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1C ZINC000006410186 554535377 /nfs/dbraw/zinc/53/53/77/554535377.db2.gz BDEKDWDZZFSSAU-UHFFFAOYSA-N 1 0 459.660 2.105 40 0 JEABRO CC[NH+](CC)CCN(C(=O)c1snc(C(N)=O)c1N)[C@H](CC(C)C)C(=O)NCc1ccccc1 ZINC000006511811 554548707 /nfs/dbraw/zinc/54/87/07/554548707.db2.gz LKYZNQYHIKKWJM-GOSISDBHSA-N 1 0 488.658 2.339 40 0 JEABRO COC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(C)C ZINC000013424806 555398961 /nfs/dbraw/zinc/39/89/61/555398961.db2.gz DXQAJVWELUIFSB-ACIOBRDBSA-N 1 0 464.566 2.079 40 0 JEABRO C[NH+](C)CCNC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1 ZINC000010111604 555622861 /nfs/dbraw/zinc/62/28/61/555622861.db2.gz YQELQAANSRPDCH-UHFFFAOYSA-N 1 0 487.363 2.164 40 0 JEABRO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CC[N@@H+]2CCC[C@@H]2C1)OCCO3 ZINC000020084360 555631614 /nfs/dbraw/zinc/63/16/14/555631614.db2.gz IVFHQUJWUPNRMM-NLFFAJNJSA-N 1 0 499.575 2.204 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000010157530 555638541 /nfs/dbraw/zinc/63/85/41/555638541.db2.gz TVQYKQYDZLMQHY-SFTDATJTSA-N 1 0 454.502 2.363 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000010157531 555638577 /nfs/dbraw/zinc/63/85/77/555638577.db2.gz TVQYKQYDZLMQHY-NHCUHLMSSA-N 1 0 454.502 2.363 40 0 JEABRO CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H]([NH3+])Cc1ccccc1)N1CCCNC1=O ZINC000022048446 555866356 /nfs/dbraw/zinc/86/63/56/555866356.db2.gz PSXHIAOZPOGORP-QORCZRPOSA-N 1 0 466.626 2.475 40 0 in-vitro JEABRO CCOc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Cl)c1OCC(N)=O ZINC000022107923 555874722 /nfs/dbraw/zinc/87/47/22/555874722.db2.gz HXPPGCNAOXULRP-UHFFFAOYSA-N 1 0 462.963 2.460 40 0 JEABRO C[NH+]1CCN(CCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000022829429 555955388 /nfs/dbraw/zinc/95/53/88/555955388.db2.gz OTSQUEKBNNFBGX-UHFFFAOYSA-N 1 0 465.019 2.289 40 0 JEABRO C[NH+]1CCN(CCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1 ZINC000022829434 555955427 /nfs/dbraw/zinc/95/54/27/555955427.db2.gz FPHUPKXGYGEBBG-UHFFFAOYSA-N 1 0 465.019 2.289 40 0 JEABRO COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(F)cc3)[N@@H+]2C)cc1 ZINC000022922366 555975880 /nfs/dbraw/zinc/97/58/80/555975880.db2.gz SFAMLDMWECSONU-PWWKTKHKSA-N 1 0 468.573 2.304 40 0 biogenic,in-vitro JEABRO Cc1ccc(CN(c2ccc(C(=O)NCCCN3CC[NH+](C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000022935161 555987917 /nfs/dbraw/zinc/98/79/17/555987917.db2.gz ULSDUKJRRNGPBK-UHFFFAOYSA-N 1 0 458.628 2.329 40 0 JEABRO CC[NH+]1CCN([C@@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc(C)c(C)cc3[nH]c2=O)CC1 ZINC000019527916 556351568 /nfs/dbraw/zinc/35/15/68/556351568.db2.gz ODEDQNGESUWCPV-SIKLNZKXSA-N 1 0 451.575 2.037 40 0 JEABRO CC[NH+]1CCN([C@@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000019527948 556351879 /nfs/dbraw/zinc/35/18/79/556351879.db2.gz PMYCOHVMEYFKFB-JOCHJYFZSA-N 1 0 465.558 2.128 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000019817741 556384104 /nfs/dbraw/zinc/38/41/04/556384104.db2.gz ZPXWUTNOIXUBSQ-VXKWHMMOSA-N 1 0 466.538 2.232 40 0 JEABRO C[N@@H+]1[C@@H]2CCN(Cc3ccccc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCN(c2ccccc2)CC1 ZINC000035442439 560080031 /nfs/dbraw/zinc/08/00/31/560080031.db2.gz GGYREFJUUKSMNP-WEWMWRJBSA-N 1 0 475.637 2.189 40 0 biogenic,in-vitro JEABRO COc1ccc(OC)c(NC(=O)[C@H]2C[C@@H](CCC(N)=O)[NH2+][C@@]23c2cc(Cl)ccc2NC3=O)c1 ZINC000036569300 569776503 /nfs/dbraw/zinc/77/65/03/569776503.db2.gz QUHJTUQGXNKLPX-SVLHDBBDSA-N 1 0 472.929 2.387 40 0 JEABRO C[NH+]1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)CC1 ZINC000038756465 569807227 /nfs/dbraw/zinc/80/72/27/569807227.db2.gz QCGXGMNRBJPFOX-UHFFFAOYSA-N 1 0 491.485 2.289 40 0 JEABRO O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2cn[nH+]c(N3CCOCC3)c2)CC1 ZINC000224329735 569940920 /nfs/dbraw/zinc/94/09/20/569940920.db2.gz YRVNFCSRGCITFN-UHFFFAOYSA-N 1 0 452.342 2.348 40 0 JEABRO Cc1cc(NC(=O)CN2CC[N@H+](Cc3ccccc3)C[C@@H](Cc3cc(N(C)C)ncn3)C2)nn1C ZINC000257223720 570115167 /nfs/dbraw/zinc/11/51/67/570115167.db2.gz DYPMXGDOQKRKIM-JOCHJYFZSA-N 1 0 476.629 2.200 40 0 JEABRO CC(C)(NC(=O)c1ccccc1F)C(=O)N1CC[C@](O)(C[NH+]2CCN(c3ccccc3)CC2)C1 ZINC000257237952 570119497 /nfs/dbraw/zinc/11/94/97/570119497.db2.gz HIYNRWGSMUDGFW-SANMLTNESA-N 1 0 468.573 2.120 40 0 JEABRO CC(C)(NC(=O)c1ccccc1F)C(=O)N1CC[C@@](O)(C[NH+]2CCN(c3ccccc3)CC2)C1 ZINC000257237951 570119521 /nfs/dbraw/zinc/11/95/21/570119521.db2.gz HIYNRWGSMUDGFW-AREMUKBSSA-N 1 0 468.573 2.120 40 0 JEABRO C[NH+](C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)c3cccnc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O ZINC000257243120 570121051 /nfs/dbraw/zinc/12/10/51/570121051.db2.gz IFOBPRAPZZFQOH-GWLNESLPSA-N 1 0 453.583 2.349 40 0 JEABRO CC(C)[NH+]1CCN(CC(=O)N2CCC[C@H]2c2ccnc3c(C(=O)NC4CCCC4)cnn32)CC1 ZINC000257247304 570122383 /nfs/dbraw/zinc/12/23/83/570122383.db2.gz IYJIPUQGTTWBKG-NRFANRHFSA-N 1 0 467.618 2.091 40 0 JEABRO COc1ccc(C[N@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2cnccn2)cc1 ZINC000257247981 570122641 /nfs/dbraw/zinc/12/26/41/570122641.db2.gz JBMKRYBHSXAQEM-AZOUXBGGSA-N 1 0 466.513 2.436 40 0 JEABRO CC(=O)N1CC[N@H+](Cc2ccnc(N3CCOCC3)n2)C[C@H](Cc2ccc3ncccc3c2)C1 ZINC000257248010 570122672 /nfs/dbraw/zinc/12/26/72/570122672.db2.gz JBRBFGWOTAIMDB-QFIPXVFZSA-N 1 0 460.582 2.384 40 0 JEABRO O=C1CO[C@]2(CN1Cc1ccc(F)cc1)CCC[N@H+](Cc1ccnc(N3CCOCC3)n1)CC2 ZINC000257249039 570122887 /nfs/dbraw/zinc/12/28/87/570122887.db2.gz JGKSPICDRVLPRV-RUZDIDTESA-N 1 0 469.561 2.236 40 0 JEABRO CN(C)c1cc(N2CCC[C@](O)(C[NH2+]Cc3ccc(OCCCN4CCCC4=O)cc3)C2)ncn1 ZINC000257249576 570123050 /nfs/dbraw/zinc/12/30/50/570123050.db2.gz JIYZTZVRVKKZHD-SANMLTNESA-N 1 0 482.629 2.055 40 0 JEABRO COc1ccc(NC(C)=O)c(NC(=O)CN2CC[C@@H]3[C@@H](c4ccccc4)[N@H+](C)C[C@]3(NC(C)=O)C2)c1 ZINC000257252222 570123816 /nfs/dbraw/zinc/12/38/16/570123816.db2.gz JTZHDMDEAIWXIA-XCRWMPKNSA-N 1 0 493.608 2.476 40 0 JEABRO COc1ccc(Nc2ncccc2C(=O)N2CC[N@H+](C)C[C@@](O)(Cn3ccnc3C)C2)cc1 ZINC000257258533 570125779 /nfs/dbraw/zinc/12/57/79/570125779.db2.gz KUKQAHZGHUECFR-XMMPIXPASA-N 1 0 450.543 2.158 40 0 JEABRO O=C(c1cccc(OCCN2CCOCC2)c1)N1CC[C@@]2(C1)CN(c1ccccc1)C(=O)CO2 ZINC000257307687 570140675 /nfs/dbraw/zinc/14/06/75/570140675.db2.gz SZVKFWJUHPQCJE-AREMUKBSSA-N 1 0 465.550 2.046 40 0 JEABRO CC(=O)N[C@@H]1CO[C@@H]2CCC[N@H+](Cc3ccc(OCCCN4CCCC4=O)cc3)[C@@H]2C[C@@]1(C)O ZINC000257308427 570140886 /nfs/dbraw/zinc/14/08/86/570140886.db2.gz TWQYBFIPBXOUNW-PMHJDTQVSA-N 1 0 473.614 2.087 40 0 JEABRO Cc1c(NC(=O)CN2CC[N@H+](Cc3ccccc3)C[C@@H](Cc3cc(N(C)C)ncn3)C2)cnn1C ZINC000257310920 570141716 /nfs/dbraw/zinc/14/17/16/570141716.db2.gz UHENMQLJUUAHJI-JOCHJYFZSA-N 1 0 476.629 2.200 40 0 JEABRO COc1ccccc1[C@@H]1C[N@H+](Cc2ccnc(N3CCOCC3)n2)C[C@]12CCCCC(=O)N2 ZINC000257317187 570143620 /nfs/dbraw/zinc/14/36/20/570143620.db2.gz VISGUHTZZVABBT-SQJMNOBHSA-N 1 0 451.571 2.350 40 0 JEABRO CCN(C[C@]1(C)Cc2c(nc(N)nc2N)O1)C(=O)CCNc1ncnc2sc(C)c(C)c21 ZINC000257317292 570143671 /nfs/dbraw/zinc/14/36/71/570143671.db2.gz VJDZMMZJHDLMOW-NRFANRHFSA-N 1 0 456.576 2.307 40 0 JEABRO Cc1sc2ncnc(NCCC(=O)N3CCC[C@@]4(Cc5c(nc(N)nc5N)O4)CC3)c2c1C ZINC000257333016 570148453 /nfs/dbraw/zinc/14/84/53/570148453.db2.gz XZRKUOKPBOSGFC-QFIPXVFZSA-N 1 0 468.587 2.451 40 0 JEABRO COc1ccc([C@H]2C[N@H+](C)[C@@H]3CCN(CC(=O)Nc4ccc5c(c4)oc(=O)n5C)C[C@@H]32)cc1 ZINC000257333415 570148560 /nfs/dbraw/zinc/14/85/60/570148560.db2.gz YBKVROVOXWTGAZ-NJDAHSKKSA-N 1 0 450.539 2.498 40 0 JEABRO Nc1ncnc2c1ncn2[C@H]1CCN(C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)CC[C@@H]1O ZINC000257341513 570150816 /nfs/dbraw/zinc/15/08/16/570150816.db2.gz ZKRKICKJXXCDHJ-SFTDATJTSA-N 1 0 479.585 2.111 40 0 JEABRO O=C(COc1ccc(C[N@H+]2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1)N1CCCC1 ZINC000257343346 570151400 /nfs/dbraw/zinc/15/14/00/570151400.db2.gz ZSNNQFASBAXTPX-MUUNZHRXSA-N 1 0 478.637 2.447 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1ccc(C)cc1 ZINC000020674655 195199352 /nfs/dbraw/zinc/19/93/52/195199352.db2.gz KJSNGIAZEOCWAG-GOTSBHOMSA-N 1 0 478.549 2.248 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1ccc(F)cc1 ZINC000020674667 195199507 /nfs/dbraw/zinc/19/95/07/195199507.db2.gz FZVMLWMHNQFCHR-VXKWHMMOSA-N 1 0 482.512 2.078 40 0 JEABRO COCCN1C(=O)[C@H]2[C@@H](Cc3c[nH]c4ccccc34)[NH2+][C@@]3(C(=O)Nc4c3cccc4Cl)[C@@H]2C1=O ZINC000020757377 195216199 /nfs/dbraw/zinc/21/61/99/195216199.db2.gz ZRQRINDWSNDLFI-GFTAFNIFSA-N 1 0 478.936 2.431 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000019817841 521093312 /nfs/dbraw/zinc/09/33/12/521093312.db2.gz GCAWVFFKNOWVOE-GOTSBHOMSA-N 1 0 496.564 2.241 40 0 JEABRO COc1ccc(OC)c(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(C)(=O)=O)c1 ZINC000044857300 524842071 /nfs/dbraw/zinc/84/20/71/524842071.db2.gz CZVNPEKEIZMMDF-UHFFFAOYSA-N 1 0 461.584 2.382 40 0 JEABRO O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+]1CCN(c2ccccc2)CC1)c1ccccc1 ZINC000008636241 527228086 /nfs/dbraw/zinc/22/80/86/527228086.db2.gz UEBHZQYZAQMYCV-WPFOTENUSA-N 1 0 454.640 2.498 40 0 biogenic,in-vitro JEABRO Cc1cc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006300349 554529462 /nfs/dbraw/zinc/52/94/62/554529462.db2.gz JWLPAWHEUPEVAI-UHFFFAOYSA-N 1 0 459.660 2.105 40 0 JEABRO Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCCC[NH+](C)C)cc12 ZINC000006321788 554531189 /nfs/dbraw/zinc/53/11/89/554531189.db2.gz KHOPIYUAPBYVRU-UHFFFAOYSA-N 1 0 459.660 2.105 40 0 JEABRO Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1C ZINC000006410157 554535241 /nfs/dbraw/zinc/53/52/41/554535241.db2.gz XURKPLGAQPSBAV-UHFFFAOYSA-N 1 0 473.687 2.495 40 0 JEABRO CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NC(=O)c5ccc6c(c5)OCO6)c43)C2)CC1 ZINC000008300421 554565811 /nfs/dbraw/zinc/56/58/11/554565811.db2.gz BTEDPTDQJXHOLT-PKOBYXMFSA-N 1 0 478.549 2.259 40 0 biogenic,in-vitro JEABRO CCC[NH+]1CCN([C@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000020080944 555629822 /nfs/dbraw/zinc/62/98/22/555629822.db2.gz HTHRZYBQRTZQOB-DEOSSOPVSA-N 1 0 487.564 2.409 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@@H]1c1ccc(O)c(OCC)c1 ZINC000010342447 555694247 /nfs/dbraw/zinc/69/42/47/555694247.db2.gz UCAOBXHWYCYISH-XZOQPEGZSA-N 1 0 496.564 2.328 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(C(=O)c3ccco3)CC2)=[NH+][C@H]1c1ccc(Cl)cc1 ZINC000010385724 555703728 /nfs/dbraw/zinc/70/37/28/555703728.db2.gz ZSJMNWXSXRXXEI-ROUUACIJSA-N 1 0 458.902 2.097 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1 ZINC000022530313 555931468 /nfs/dbraw/zinc/93/14/68/555931468.db2.gz GOOXYXPWCFFKHG-VXKWHMMOSA-N 1 0 450.539 2.219 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1 ZINC000022530302 555931489 /nfs/dbraw/zinc/93/14/89/555931489.db2.gz GOOXYXPWCFFKHG-FCHUYYIVSA-N 1 0 450.539 2.219 40 0 JEABRO Cc1ccc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)c(C)c1 ZINC000022829413 555955399 /nfs/dbraw/zinc/95/53/99/555955399.db2.gz BBZYCIADDIIASC-UHFFFAOYSA-N 1 0 458.628 2.252 40 0 JEABRO COc1ccc(C)cc1N(CC(=O)NCCCN1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000022829547 555955947 /nfs/dbraw/zinc/95/59/47/555955947.db2.gz OPUMDQQQIRTWAQ-UHFFFAOYSA-N 1 0 488.654 2.261 40 0 JEABRO Cc1ccc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)cc1C ZINC000022933931 555986669 /nfs/dbraw/zinc/98/66/69/555986669.db2.gz FECNKICXDAISMH-UHFFFAOYSA-N 1 0 458.628 2.252 40 0 JEABRO CCOc1ccc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000022934739 555987476 /nfs/dbraw/zinc/98/74/76/555987476.db2.gz ZIGGSYNOIXOLIE-UHFFFAOYSA-N 1 0 474.627 2.034 40 0 JEABRO Cc1cc(C)cc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000022935008 555987756 /nfs/dbraw/zinc/98/77/56/555987756.db2.gz DHSDLXSBKPHQBW-UHFFFAOYSA-N 1 0 458.628 2.252 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000019817827 556384513 /nfs/dbraw/zinc/38/45/13/556384513.db2.gz MXLFSBMTMGVKBF-YADHBBJMSA-N 1 0 484.528 2.371 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000019817830 556384665 /nfs/dbraw/zinc/38/46/65/556384665.db2.gz MXLFSBMTMGVKBF-VXKWHMMOSA-N 1 0 484.528 2.371 40 0 JEABRO COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(OC)cc3)[N@@H+]2C)cc1 ZINC000035442415 560080055 /nfs/dbraw/zinc/08/00/55/560080055.db2.gz FUYHTMLYXBZJRZ-NZJKTDFXSA-N 1 0 480.609 2.174 40 0 biogenic,in-vitro JEABRO CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NS(=O)(=O)c5cccs5)c43)C2)CC1 ZINC000035415768 560081409 /nfs/dbraw/zinc/08/14/09/560081409.db2.gz CLZIFXWOLUMGJZ-DLBZAZTESA-N 1 0 476.624 2.141 40 0 biogenic,in-vitro JEABRO O=C1NNC(=O)[C@@H]2C[C@H]([n+]3nc(/C=C\c4ccccc4)nn3-c3cc4cccsc-4n3)CC[C@@H]12 ZINC000071617256 569697188 /nfs/dbraw/zinc/69/71/88/569697188.db2.gz SUNKKZVSTWMONL-YXTFVYDWSA-O 1 0 472.554 2.405 40 0 JEABRO CCOC(=O)C[C@@]12C(=O)NCC[N@H+]1[C@@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000095115761 569721947 /nfs/dbraw/zinc/72/19/47/569721947.db2.gz XMLXGBKNGMFWHC-RNLGNXJRSA-N 1 0 475.545 2.288 40 0 JEABRO CCN(CC)S(=O)(=O)N1CCC(C2CC[NH+]([C@@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)CC1 ZINC000100238042 569756079 /nfs/dbraw/zinc/75/60/79/569756079.db2.gz CNFFRMJQCVPORL-HSZRJFAPSA-N 1 0 490.670 2.325 40 0 JEABRO CCOc1cc(C[NH2+][C@H](CC)CO)c(Br)c(Br)c1OCC(N)=O ZINC000036612893 569777968 /nfs/dbraw/zinc/77/79/68/569777968.db2.gz WEGZYMWODDDALL-SNVBAGLBSA-N 1 0 454.159 2.335 40 0 JEABRO CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@@H]2CCC[N@H+](Cc3ccc(F)cc3)C2)cc1 ZINC000224261265 569938416 /nfs/dbraw/zinc/93/84/16/569938416.db2.gz DUYQUDAUYSABCN-LJQANCHMSA-N 1 0 463.575 2.483 40 0 JEABRO CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)c2)CC1 ZINC000224507399 569946684 /nfs/dbraw/zinc/94/66/84/569946684.db2.gz VYFXIPJYJQQJLO-UHFFFAOYSA-N 1 0 456.612 2.149 40 0 JEABRO CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)c2)CC1 ZINC000224793051 569957827 /nfs/dbraw/zinc/95/78/27/569957827.db2.gz QKYPOOXJBPQRAB-UHFFFAOYSA-N 1 0 456.612 2.149 40 0 JEABRO COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2C[NH+]2CCCC2)cc1OC ZINC000224804394 569958306 /nfs/dbraw/zinc/95/83/06/569958306.db2.gz QRFJNVJMWBGPNH-UHFFFAOYSA-N 1 0 461.584 2.237 40 0 JEABRO COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000225442094 569997023 /nfs/dbraw/zinc/99/70/23/569997023.db2.gz WIIQZIYIHUYVCH-UHFFFAOYSA-N 1 0 459.612 2.443 40 0 JEABRO C[NH+]1CCC(Cc2ccccc2)(C(=O)N2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)CC1 ZINC000257206880 570110009 /nfs/dbraw/zinc/11/00/09/570110009.db2.gz BFHOCRBKDNIVRA-UIOOFZCWSA-N 1 0 462.638 2.335 40 0 JEABRO C[NH+]1CCC(Cc2cccc(F)c2)(C(=O)N2CC[C@H](O)[C@@H](n3cnc4c3ncnc4N)CC2)CC1 ZINC000257209952 570110921 /nfs/dbraw/zinc/11/09/21/570110921.db2.gz BSNIGXOGHQAHEE-PMACEKPBSA-N 1 0 481.576 2.027 40 0 JEABRO CN(C[C@]1(O)CCCN(c2cnccn2)C1)C(=O)c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000257214156 570112285 /nfs/dbraw/zinc/11/22/85/570112285.db2.gz CKVGKFCUBAYZGB-RUZDIDTESA-N 1 0 453.587 2.445 40 0 JEABRO CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)C2)ncn1 ZINC000257214855 570112517 /nfs/dbraw/zinc/11/25/17/570112517.db2.gz CNSBUFMIJDDNPZ-VWLOTQADSA-N 1 0 468.602 2.096 40 0 JEABRO Cc1nc(C(=O)N2CCC[C@](C(=O)N(C)C)(c3ccccn3)C2)cc(C2(C)CC[NH+](C)CC2)n1 ZINC000257226220 570115981 /nfs/dbraw/zinc/11/59/81/570115981.db2.gz FJRINRQTZVJLPD-AREMUKBSSA-N 1 0 464.614 2.426 40 0 JEABRO Cc1nc(C(=O)N2CCC[C@@](C(=O)N(C)C)(c3ccccn3)C2)cc(C2(C)CC[NH+](C)CC2)n1 ZINC000257226221 570116010 /nfs/dbraw/zinc/11/60/10/570116010.db2.gz FJRINRQTZVJLPD-SANMLTNESA-N 1 0 464.614 2.426 40 0 JEABRO CC[NH+]1CCN(CCC(=O)N2CCC[C@@H]2c2ccnc3c(C(=O)NC4CCCC4)cnn32)CC1 ZINC000257229233 570116845 /nfs/dbraw/zinc/11/68/45/570116845.db2.gz FXHHHTADTHCLRY-OAQYLSRUSA-N 1 0 467.618 2.093 40 0 JEABRO CN(C(=O)CCCn1c2ccccc2nc1C(F)(F)F)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O ZINC000257241528 570120666 /nfs/dbraw/zinc/12/06/66/570120666.db2.gz HYIPZTSSLOVNGQ-DBXWQHBBSA-N 1 0 481.519 2.008 40 0 JEABRO COCCOc1cc(CN2CC[C@@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)ccc1OC ZINC000257245874 570121892 /nfs/dbraw/zinc/12/18/92/570121892.db2.gz IRLJBZZDKOIGII-AREMUKBSSA-N 1 0 455.599 2.479 40 0 JEABRO O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1cccnn1 ZINC000257262555 570127242 /nfs/dbraw/zinc/12/72/42/570127242.db2.gz LLWZSNHCJLCMSV-NGSHPTGOSA-N 1 0 477.540 2.117 40 0 JEABRO O=C(c1ccccc1CN1CCOCC1)N1CC[C@@]2(C1)CN(c1ccc(F)cc1)C(=O)CO2 ZINC000257278028 570131992 /nfs/dbraw/zinc/13/19/92/570131992.db2.gz OALYGKFMSAXUME-RUZDIDTESA-N 1 0 453.514 2.306 40 0 JEABRO COc1ccc(C[N@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2cncn2C)cc1 ZINC000257280177 570132669 /nfs/dbraw/zinc/13/26/69/570132669.db2.gz OJVDEVCWTAPBSW-AZOUXBGGSA-N 1 0 468.529 2.379 40 0 JEABRO [NH3+]CCCCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1 ZINC000257281850 570133255 /nfs/dbraw/zinc/13/32/55/570133255.db2.gz ORFRLTDJKZKQNZ-PXNSSMCTSA-N 1 0 482.419 2.423 40 0 JEABRO Cn1c(=O)cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4[N@H+](C)[C@H]3Cc2ccccc2)n(C)c1=O ZINC000257307055 570140343 /nfs/dbraw/zinc/14/03/43/570140343.db2.gz SXAGVLABGAJNRF-YAZAZGCCSA-N 1 0 450.583 2.173 40 0 JEABRO CCN(C[C@@]1(C)Cc2c(nc(N)nc2N)O1)C(=O)CCNc1ncnc2sc(C)c(C)c21 ZINC000257317293 570143650 /nfs/dbraw/zinc/14/36/50/570143650.db2.gz VJDZMMZJHDLMOW-OAQYLSRUSA-N 1 0 456.576 2.307 40 0 JEABRO CC(=O)N[C@]12CN(CC(=O)NCCc3nc4ccccc4[nH]3)[C@H](c3ccccc3)[C@H]1CC[N@@H+](C)C2 ZINC000257321896 570145138 /nfs/dbraw/zinc/14/51/38/570145138.db2.gz WDSXKACBWGEBOL-SACAOSOOSA-N 1 0 474.609 2.105 40 0 JEABRO CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C2)ncn1 ZINC000257337006 570149606 /nfs/dbraw/zinc/14/96/06/570149606.db2.gz YQYSTNRIJUKZDZ-AREMUKBSSA-N 1 0 482.629 2.487 40 0 JEABRO C[C@H]1CCC[N@H+](CCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)C1 ZINC000260764765 570157226 /nfs/dbraw/zinc/15/72/26/570157226.db2.gz MFFVHZFBALXYBL-SFHVURJKSA-N 1 0 453.605 2.242 40 0 JEABRO C[NH+](C)CCN1CCN(C(=O)c2nc([C@H]3CCCN3Cc3ccccn3)n3ccccc23)CC1 ZINC000306130639 570178264 /nfs/dbraw/zinc/17/82/64/570178264.db2.gz JMCIQGCQQGUQNW-HSZRJFAPSA-N 1 0 461.614 2.386 40 0 JEABRO COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(OCC(C)=O)c3c2CCC(=O)N3)cc1OC ZINC000004212175 194384945 /nfs/dbraw/zinc/38/49/45/194384945.db2.gz IXJJPGSXJXQFGI-GOSISDBHSA-N 1 0 472.538 2.128 40 0 in-man JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1ccc(F)cc1 ZINC000020674658 195199371 /nfs/dbraw/zinc/19/93/71/195199371.db2.gz FZVMLWMHNQFCHR-FGZHOGPDSA-N 1 0 482.512 2.078 40 0 JEABRO COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2ccccc2)[N@@H+]3C)cc1 ZINC000035442425 524037594 /nfs/dbraw/zinc/03/75/94/524037594.db2.gz KRHNJHTWQFIMPO-PWWKTKHKSA-N 1 0 450.583 2.165 40 0 biogenic,in-vitro JEABRO COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])cc2ccccc21 ZINC000002568017 554236270 /nfs/dbraw/zinc/23/62/70/554236270.db2.gz XKMKDCIHNNOCBU-HOIFWPIMSA-N 1 0 462.550 2.366 40 0 JEABRO Cc1cc2cc(CN(CCN3CCOCC3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2cc1C ZINC000006320707 554530512 /nfs/dbraw/zinc/53/05/12/554530512.db2.gz OHFSFYHCLZZWLL-UHFFFAOYSA-N 1 0 459.660 2.105 40 0 JEABRO COc1ccc(-n2c(C)c(C)n3c2nc2c3c(=O)n(CCC[NH+]3CCCC3)c(=O)n2C)c(OC)c1 ZINC000010108751 555618509 /nfs/dbraw/zinc/61/85/09/555618509.db2.gz ZLNQCHBSUBJEJN-UHFFFAOYSA-N 1 0 480.569 2.259 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000020081190 555630197 /nfs/dbraw/zinc/63/01/97/555630197.db2.gz ZTFLPCLLTVLFGJ-DEOSSOPVSA-N 1 0 487.564 2.061 40 0 JEABRO CSCC[C@@H]1[NH2+][C@]2(c3ccccc3N(C)C2=O)[C@@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@H]21 ZINC000015305577 555895114 /nfs/dbraw/zinc/89/51/14/555895114.db2.gz DEFJFUFALZXFTQ-XZNRUFCYSA-N 1 0 478.574 2.347 40 0 JEABRO COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccccc3)[N@@H+]2C)cc1 ZINC000022922906 555975741 /nfs/dbraw/zinc/97/57/41/555975741.db2.gz BVNDZCHTUPUIFO-PWWKTKHKSA-N 1 0 450.583 2.165 40 0 biogenic,in-vitro JEABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(OC)cc2)c2ccc(OC)c(OC)c2)CC1 ZINC000022929530 555982090 /nfs/dbraw/zinc/98/20/90/555982090.db2.gz HGQMGRPORWKAQA-QHCPKHFHSA-N 1 0 452.559 2.474 40 0 JEABRO CC(=O)N1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(CN(C)c3ccccc3)on2)CC1 ZINC000012482552 555985760 /nfs/dbraw/zinc/98/57/60/555985760.db2.gz ZBIPENKXXQEPIQ-SFTDATJTSA-N 1 0 453.587 2.160 40 0 biogenic,in-vitro JEABRO C[C@@H](C(=O)NCCCN1CC[NH+](C)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000022934891 555987457 /nfs/dbraw/zinc/98/74/57/555987457.db2.gz YMJBLZFXNRIIKK-FQEVSTJZSA-N 1 0 474.627 2.387 40 0 JEABRO C[C@H](C(=O)NCCCN1CC[NH+](C)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000022934887 555987473 /nfs/dbraw/zinc/98/74/73/555987473.db2.gz YMJBLZFXNRIIKK-HXUWFJFHSA-N 1 0 474.627 2.387 40 0 JEABRO COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019593900 556355663 /nfs/dbraw/zinc/35/56/63/556355663.db2.gz JOWZYJCWGSCOHX-HSZRJFAPSA-N 1 0 481.601 2.209 40 0 JEABRO C[NH+]1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)CC1 ZINC000030863589 556382861 /nfs/dbraw/zinc/38/28/61/556382861.db2.gz NNCAPMYXJDURAK-UHFFFAOYSA-N 1 0 491.485 2.289 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817736 556384198 /nfs/dbraw/zinc/38/41/98/556384198.db2.gz ZPXWUTNOIXUBSQ-FCHUYYIVSA-N 1 0 466.538 2.232 40 0 JEABRO COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](C[NH2+]Cc4cnccc4C(F)(F)F)[C@@H](O)[C@H]3O2)cc1 ZINC000225511451 560042383 /nfs/dbraw/zinc/04/23/83/560042383.db2.gz SGKOUKZEDFQBFY-JOCFFJSCSA-N 1 0 495.498 2.191 40 0 biogenic,in-vitro JEABRO C[NH+]1CCN(c2ccc(NC(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1 ZINC000224235525 569937518 /nfs/dbraw/zinc/93/75/18/569937518.db2.gz NEEDSPHHCQKJRU-UHFFFAOYSA-N 1 0 450.992 2.492 40 0 JEABRO CCCCOc1ccc(S(=O)(=O)N2CCN(c3cn[nH+]c(N4CCOCC4)c3)CC2)cc1 ZINC000224332740 569940974 /nfs/dbraw/zinc/94/09/74/569940974.db2.gz KMZHJAPFYQLLOF-UHFFFAOYSA-N 1 0 461.588 2.003 40 0 JEABRO Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000224629048 569951486 /nfs/dbraw/zinc/95/14/86/569951486.db2.gz ZJDYPTVRXQTITN-UHFFFAOYSA-N 1 0 470.639 2.457 40 0 JEABRO COc1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(C)(=O)=O)cc1OC ZINC000224765602 569956672 /nfs/dbraw/zinc/95/66/72/569956672.db2.gz RYOKZMXHLFYBON-UHFFFAOYSA-N 1 0 461.584 2.382 40 0 JEABRO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](C1CCOCC1)CC2=O)N1CC[C@@H](O)C1 ZINC000253401892 570096682 /nfs/dbraw/zinc/09/66/82/570096682.db2.gz NRGBTBHIPBNCSK-BOHUPODPSA-N 1 0 497.636 2.064 40 0 JEABRO Cc1nc2ccccc2n1CCCC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1ccc(N)nc1=O)CO2 ZINC000257224131 570115270 /nfs/dbraw/zinc/11/52/70/570115270.db2.gz FALLAKUIHSWGTI-PXDATVDWSA-N 1 0 494.596 2.038 40 0 JEABRO Cc1cc(N2CC[C@@](O)(CN(C)C(=O)C3(Cc4cccc(F)c4)CC[NH+](C)CC3)C2)ncn1 ZINC000257271142 570129810 /nfs/dbraw/zinc/12/98/10/570129810.db2.gz MXAOTCSJPDDUNG-RUZDIDTESA-N 1 0 455.578 2.278 40 0 JEABRO CN1CCN(C(=O)C[C@H]2CN(C(=O)C[N@H+](C)C3CCCC3)CC[C@@H]2Oc2ccccc2)CC1 ZINC000257270866 570129824 /nfs/dbraw/zinc/12/98/24/570129824.db2.gz MVZDLAREOMYMHR-URXFXBBRSA-N 1 0 456.631 2.321 40 0 JEABRO O=C(c1cccc(CN2CCCC2=O)c1)N1CC[C@](O)(C[NH+]2CCN(c3ccccc3)CC2)C1 ZINC000257272147 570130329 /nfs/dbraw/zinc/13/03/29/570130329.db2.gz NBGPPBYBDMKKFX-MHZLTWQESA-N 1 0 462.594 2.208 40 0 JEABRO CC(=O)N1CC[N@H+](Cc2ccnc(N3CCOCC3)n2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257273680 570130796 /nfs/dbraw/zinc/13/07/96/570130796.db2.gz NHRGMGIPAPCSNO-NRFANRHFSA-N 1 0 460.582 2.384 40 0 JEABRO O=C1CCCN1CCCOc1ccc(C[N@H+]2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257286165 570134438 /nfs/dbraw/zinc/13/44/38/570134438.db2.gz PKOCLRCNGDYMGJ-SVBPBHIXSA-N 1 0 478.637 2.445 40 0 JEABRO Cn1c(=O)cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4[N@H+](C)[C@@H]3Cc2ccccc2)n(C)c1=O ZINC000257307054 570140362 /nfs/dbraw/zinc/14/03/62/570140362.db2.gz SXAGVLABGAJNRF-JABOIFHZSA-N 1 0 450.583 2.173 40 0 JEABRO C[NH+]1CCC(Cc2ccccc2F)(C(=O)N2CC[C@H](O)[C@@H](n3cnc4c3ncnc4N)CC2)CC1 ZINC000257310307 570141549 /nfs/dbraw/zinc/14/15/49/570141549.db2.gz UEOSBUVUHQDJOF-PMACEKPBSA-N 1 0 481.576 2.027 40 0 JEABRO CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(CC(=O)NCc1nc3ccccc3n1C)C2 ZINC000257329038 570147179 /nfs/dbraw/zinc/14/71/79/570147179.db2.gz XICVPWDJCAYBMJ-ZFWHIUCFSA-N 1 0 474.609 2.073 40 0 JEABRO C[NH+](C)CCN1CCN(C(=O)c2nc([C@@H]3CCCN3Cc3ccccn3)n3ccccc23)CC1 ZINC000306130640 570178196 /nfs/dbraw/zinc/17/81/96/570178196.db2.gz JMCIQGCQQGUQNW-QHCPKHFHSA-N 1 0 461.614 2.386 40 0 JEABRO CC(C)Oc1ccc(C[NH+]2CCC3(Cn4c(nn(CC5CCC5)c(=O)c4=O)N3C)CC2)cc1 ZINC000306135735 570178342 /nfs/dbraw/zinc/17/83/42/570178342.db2.gz OZHGNNSFCMBBII-UHFFFAOYSA-N 1 0 453.587 2.477 40 0 JEABRO C[NH+]1CCN(CCCNC(=O)c2nc([C@@H]3CCCN3Cc3ccccn3)n3ccccc23)CC1 ZINC000306133634 570178374 /nfs/dbraw/zinc/17/83/74/570178374.db2.gz MRVSKPYFPDIABL-QHCPKHFHSA-N 1 0 461.614 2.434 40 0 JEABRO COc1ccccc1N1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(CN3CCOCC3)on2)CC1 ZINC000015673790 291473783 /nfs/dbraw/zinc/47/37/83/291473783.db2.gz YGULMVYBDCMWNY-VXKWHMMOSA-N 1 0 497.640 2.023 40 0 biogenic,in-vitro JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@H]1c1ccc(OC)cc1 ZINC000020636982 195191802 /nfs/dbraw/zinc/19/18/02/195191802.db2.gz RBKKIRMCPGPSKD-RTWAWAEBSA-N 1 0 454.502 2.363 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1ccc(F)cc1 ZINC000020674664 195199548 /nfs/dbraw/zinc/19/95/48/195199548.db2.gz FZVMLWMHNQFCHR-YADHBBJMSA-N 1 0 482.512 2.078 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@H]1c1ccc(O)c(OCC)c1 ZINC000020674836 195199777 /nfs/dbraw/zinc/19/97/77/195199777.db2.gz MJOKSEIGXORQOF-VXKWHMMOSA-N 1 0 484.528 2.458 40 0 JEABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)NCCOC ZINC000006193309 520647110 /nfs/dbraw/zinc/64/71/10/520647110.db2.gz YKUXJDLOJVNACZ-UHFFFAOYSA-N 1 0 450.605 2.210 40 0 JEABRO CCOC(=O)CN1c2ccccc2[C@]2([NH2+][C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O ZINC000012413374 520780155 /nfs/dbraw/zinc/78/01/55/520780155.db2.gz WLSNEQRAVQHCFH-GDNALLQQSA-N 1 0 493.585 2.322 40 0 JEABRO Cc1ccc(C)c(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000022829417 524118520 /nfs/dbraw/zinc/11/85/20/524118520.db2.gz LGFJISKMPFTJOW-UHFFFAOYSA-N 1 0 458.628 2.252 40 0 JEABRO COc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(C)(=O)=O)c(OC)c1 ZINC000044857299 524360823 /nfs/dbraw/zinc/36/08/23/524360823.db2.gz DIHAQWYHJWEVCN-UHFFFAOYSA-N 1 0 461.584 2.382 40 0 JEABRO CS(=O)(=O)N(CC(=O)NCCC[NH+]1CCCCC1)c1ccc(I)cc1 ZINC000013671146 555562551 /nfs/dbraw/zinc/56/25/51/555562551.db2.gz VJHQVJZGPRPVRO-UHFFFAOYSA-N 1 0 479.384 2.049 40 0 JEABRO COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000009992357 555587401 /nfs/dbraw/zinc/58/74/01/555587401.db2.gz IMPMZUPUUQVIJC-UHFFFAOYSA-N 1 0 473.595 2.242 40 0 JEABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+](C)C)c2ccc(F)cc2)cc1OC ZINC000010111426 555622799 /nfs/dbraw/zinc/62/27/99/555622799.db2.gz KZAWOJWICRVDQG-UHFFFAOYSA-N 1 0 453.536 2.106 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc(OC)ccc3[nH]c2=O)CC1 ZINC000020080107 555629139 /nfs/dbraw/zinc/62/91/39/555629139.db2.gz LMFIHFHFMRULCF-QHCPKHFHSA-N 1 0 477.544 2.438 40 0 JEABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000020081187 555630256 /nfs/dbraw/zinc/63/02/56/555630256.db2.gz ZTFLPCLLTVLFGJ-XMMPIXPASA-N 1 0 487.564 2.061 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(C(=O)c3ccco3)CC2)=[NH+][C@@H]1c1ccc(Cl)cc1 ZINC000010385731 555703618 /nfs/dbraw/zinc/70/36/18/555703618.db2.gz ZSJMNWXSXRXXEI-QZTJIDSGSA-N 1 0 458.902 2.097 40 0 JEABRO O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCC[NH+]1CCCC1 ZINC000010450124 555716755 /nfs/dbraw/zinc/71/67/55/555716755.db2.gz GUVLYHMEYCBYNJ-UHFFFAOYSA-N 1 0 477.558 2.394 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@H]1c1ccc(O)c(OCC)c1 ZINC000022741691 555949609 /nfs/dbraw/zinc/94/96/09/555949609.db2.gz GXSKSSXOOXKTOI-VXKWHMMOSA-N 1 0 484.528 2.458 40 0 JEABRO CCOc1ccc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000022829790 555955856 /nfs/dbraw/zinc/95/58/56/555955856.db2.gz LEOVWOMDHRRFDX-UHFFFAOYSA-N 1 0 492.617 2.173 40 0 JEABRO CCc1ccc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000022934683 555987005 /nfs/dbraw/zinc/98/70/05/555987005.db2.gz FFOKRUHLCJWZSI-UHFFFAOYSA-N 1 0 458.628 2.198 40 0 JEABRO CC[NH+]1CCN([C@@H](c2nnnn2C[C@H]2CCCO2)c2cc3cc(C)c(C)cc3[nH]c2=O)CC1 ZINC000019527918 556351489 /nfs/dbraw/zinc/35/14/89/556351489.db2.gz ODEDQNGESUWCPV-DENIHFKCSA-N 1 0 451.575 2.037 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000019527953 556351934 /nfs/dbraw/zinc/35/19/34/556351934.db2.gz MQINSPDYURCMKH-NRFANRHFSA-N 1 0 451.531 2.085 40 0 JEABRO COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[N@H+](C)CCc2ccccn2)cc1 ZINC000067870728 560050592 /nfs/dbraw/zinc/05/05/92/560050592.db2.gz KWGWVJPSFRKJRA-JAXLGGSGSA-N 1 0 458.628 2.253 40 0 biogenic,in-vitro JEABRO C[NH2+][C@@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N(C)CC(OC)OC)c(=O)cc21 ZINC000103586439 569836380 /nfs/dbraw/zinc/83/63/80/569836380.db2.gz NBSNRQQBHSDJRI-GOSISDBHSA-O 1 0 459.563 2.313 40 0 JEABRO O=C(CCCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000205690639 569874136 /nfs/dbraw/zinc/87/41/36/569874136.db2.gz WRIRMGCYTGRDFK-FNAHDJPLSA-N 1 0 454.615 2.345 40 0 JEABRO CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000224247929 569938039 /nfs/dbraw/zinc/93/80/39/569938039.db2.gz FYTOJRFRUQWVAL-UHFFFAOYSA-N 1 0 463.575 2.483 40 0 JEABRO CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 ZINC000224248006 569938044 /nfs/dbraw/zinc/93/80/44/569938044.db2.gz VLBPRXSOORHNBD-UHFFFAOYSA-N 1 0 463.575 2.483 40 0 JEABRO O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2cc(N3CCOCC3)cn[nH+]2)CC1 ZINC000224320401 569940424 /nfs/dbraw/zinc/94/04/24/569940424.db2.gz WRYOSSYOAPHVGX-UHFFFAOYSA-N 1 0 452.342 2.348 40 0 JEABRO O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2cc(N3CCOCC3)cn[nH+]2)CC1 ZINC000224325492 569940669 /nfs/dbraw/zinc/94/06/69/569940669.db2.gz NVDHSOOZRGVWOB-UHFFFAOYSA-N 1 0 465.579 2.491 40 0 JEABRO C[C@H](C(=O)NCc1ccccc1CN1CCOCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000225418492 569995903 /nfs/dbraw/zinc/99/59/03/569995903.db2.gz OPSMAULQTNLKGJ-MRXNPFEDSA-N 1 0 467.538 2.268 40 0 JEABRO O=C(NCC1(O)CCN(c2ccnc3ccncc32)CC1)c1ccc(OCCN2CCCC2=O)cc1 ZINC000257200759 570108038 /nfs/dbraw/zinc/10/80/38/570108038.db2.gz AEUHYQIBUKXABE-UHFFFAOYSA-N 1 0 489.576 2.392 40 0 JEABRO CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(CC(=O)NCCc1nc3ccccc3[nH]1)C2 ZINC000257209571 570110842 /nfs/dbraw/zinc/11/08/42/570110842.db2.gz BQXBEGKEQOBRRA-ZFWHIUCFSA-N 1 0 474.609 2.105 40 0 JEABRO CN(C[C@@]1(O)CCCN(c2cnccn2)C1)C(=O)c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000257214157 570112276 /nfs/dbraw/zinc/11/22/76/570112276.db2.gz CKVGKFCUBAYZGB-VWLOTQADSA-N 1 0 453.587 2.445 40 0 JEABRO O=C(CN1CC[N@H+](Cc2ccccc2)C[C@@H](Cc2cnccn2)C1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000257249918 570123241 /nfs/dbraw/zinc/12/32/41/570123241.db2.gz JKGGGCXZQNKICD-HXUWFJFHSA-N 1 0 471.565 2.261 40 0 JEABRO CC(C)(NC(=O)c1cccc(F)c1)C(=O)N1CC[C@](O)(C[NH+]2CCN(c3ccccc3)CC2)C1 ZINC000257255057 570124599 /nfs/dbraw/zinc/12/45/99/570124599.db2.gz KFXSHROATHMOQF-SANMLTNESA-N 1 0 468.573 2.120 40 0 JEABRO Cc1cncc(CN2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c1 ZINC000257270539 570129735 /nfs/dbraw/zinc/12/97/35/570129735.db2.gz MURCIAPZHDAGQV-VWLOTQADSA-N 1 0 456.562 2.343 40 0 JEABRO Cc1cc(N2CC[C@](O)(CN(C)C(=O)C3(Cc4cccc(F)c4)CC[NH+](C)CC3)C2)ncn1 ZINC000257271143 570129851 /nfs/dbraw/zinc/12/98/51/570129851.db2.gz MXAOTCSJPDDUNG-VWLOTQADSA-N 1 0 455.578 2.278 40 0 JEABRO O=C(c1ccccc1CN1CCOCC1)N1CC[C@]2(C1)CN(c1ccc(F)cc1)C(=O)CO2 ZINC000257278029 570132057 /nfs/dbraw/zinc/13/20/57/570132057.db2.gz OALYGKFMSAXUME-VWLOTQADSA-N 1 0 453.514 2.306 40 0 JEABRO Cc1nn(C)cc1NC(=O)CN1CC[N@H+](Cc2ccccc2)C[C@H](Cc2cc(N(C)C)ncn2)C1 ZINC000257279507 570132530 /nfs/dbraw/zinc/13/25/30/570132530.db2.gz OGYJALPPLZAXGT-QFIPXVFZSA-N 1 0 476.629 2.200 40 0 JEABRO Cc1nn(C)cc1NC(=O)CN1CC[N@H+](Cc2ccccc2)C[C@@H](Cc2cc(N(C)C)ncn2)C1 ZINC000257279506 570132563 /nfs/dbraw/zinc/13/25/63/570132563.db2.gz OGYJALPPLZAXGT-JOCHJYFZSA-N 1 0 476.629 2.200 40 0 JEABRO CN1CCN(C(=O)C[C@H]2CN(C(=O)C[N@H+](C)C3CCCC3)CC[C@@H]2Oc2ccc(F)cc2)CC1 ZINC000257282062 570133313 /nfs/dbraw/zinc/13/33/13/570133313.db2.gz OSEOOTVMIPBBRF-RDPSFJRHSA-N 1 0 474.621 2.460 40 0 JEABRO CC(=O)N[C@]12CN(CC(=O)Nc3ccc(N4CCOCC4)cc3)[C@H](c3ccccc3)[C@H]1CC[N@@H+](C)C2 ZINC000257284287 570133975 /nfs/dbraw/zinc/13/39/75/570133975.db2.gz PCBFIGRCBNFCMD-BIYCFNCWSA-N 1 0 491.636 2.345 40 0 JEABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)c1 ZINC000408573134 570205096 /nfs/dbraw/zinc/20/50/96/570205096.db2.gz MDYGVQXZCHZDBC-UHFFFAOYSA-N 1 0 470.551 2.123 40 0 JEABRO COC(=O)c1cc(C)sc1N1C(=O)[C@H]2C[NH2+][C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O ZINC000020623143 195190835 /nfs/dbraw/zinc/19/08/35/195190835.db2.gz KSVQAJLAFJINBI-UHBVIIIMSA-N 1 0 490.335 2.162 40 0 JEABRO C[NH+](C)C1CCN(C(=O)c2cn(-c3nc(CNCc4cccnc4)c4ccccn43)cn2)CC1 ZINC000096267087 130003766 /nfs/dbraw/zinc/00/37/66/130003766.db2.gz UPQWJXNGYBGGCN-UHFFFAOYSA-N 1 0 458.570 2.371 40 0 JEABRO CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006196579 554518878 /nfs/dbraw/zinc/51/88/78/554518878.db2.gz RPDIDYVDTIELCO-UHFFFAOYSA-N 1 0 489.686 2.277 40 0 JEABRO Cc1cc(C)c2cc(CN(CC[NH+](C)C)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1 ZINC000006301321 554529763 /nfs/dbraw/zinc/52/97/63/554529763.db2.gz PXBJLNPWXVCNSK-UHFFFAOYSA-N 1 0 459.660 2.105 40 0 JEABRO COCCn1nnnc1C1(N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@H]2CCCO2)CC[NH+](C)CC1 ZINC000020142538 555663605 /nfs/dbraw/zinc/66/36/05/555663605.db2.gz AAJNTGYUCARMSA-JOCHJYFZSA-N 1 0 495.628 2.072 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(C(=O)c3ccco3)CC2)=[NH+][C@H]1c1ccc(Cl)cc1 ZINC000010385718 555703681 /nfs/dbraw/zinc/70/36/81/555703681.db2.gz ZSJMNWXSXRXXEI-MSOLQXFVSA-N 1 0 458.902 2.097 40 0 JEABRO CSCC[C@H]1[NH2+][C@]2(c3ccccc3N(C)C2=O)[C@@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@@H]12 ZINC000015305581 555895145 /nfs/dbraw/zinc/89/51/45/555895145.db2.gz DEFJFUFALZXFTQ-FKRYTKDZSA-N 1 0 478.574 2.347 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1ccc(OC)cc1 ZINC000022577317 555939065 /nfs/dbraw/zinc/93/90/65/555939065.db2.gz HKLXYKNDSISFSF-YADHBBJMSA-N 1 0 466.538 2.232 40 0 JEABRO C[N@@H+]1[C@@H]2CCN(Cc3ccc(O)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1ccc(F)cc1 ZINC000022922828 555975675 /nfs/dbraw/zinc/97/56/75/555975675.db2.gz BYZFOLJGLHIKKC-FJIJXJHWSA-N 1 0 454.546 2.001 40 0 biogenic,in-vitro JEABRO COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3cccs3)[N@@H+]2C)cc1 ZINC000022922897 555975833 /nfs/dbraw/zinc/97/58/33/555975833.db2.gz RICWMYHJJNQSFR-ZEYPLWLESA-N 1 0 456.612 2.226 40 0 biogenic,in-vitro JEABRO CC[NH+]1CCN([C@@H](c2nnnn2C(C)(C)CC)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000022924970 555977354 /nfs/dbraw/zinc/97/73/54/555977354.db2.gz NQCOQWGNCDPUKN-HXUWFJFHSA-N 1 0 453.547 2.115 40 0 JEABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2ccccc2F)cc1 ZINC000022934895 555987787 /nfs/dbraw/zinc/98/77/87/555987787.db2.gz CKRHNKODPMJHAF-UHFFFAOYSA-N 1 0 462.591 2.083 40 0 JEABRO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CC[N@@H+]2CCC[C@@H]2C1)OCCO3 ZINC000019292492 556337738 /nfs/dbraw/zinc/33/77/38/556337738.db2.gz SVXBMYNZMKAKJQ-JPYJTQIMSA-N 1 0 477.569 2.270 40 0 JEABRO CC[NH+]1CCN([C@@H](c2nnnn2C[C@H]2CCCO2)c2cc3c(C)cc(C)cc3[nH]c2=O)CC1 ZINC000019527908 556351376 /nfs/dbraw/zinc/35/13/76/556351376.db2.gz CNXYLOYTRVEPGT-XMSQKQJNSA-N 1 0 451.575 2.037 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2C[C@H]2CCCO2)c2cc3c(C)cc(C)cc3[nH]c2=O)CC1 ZINC000019527909 556351629 /nfs/dbraw/zinc/35/16/29/556351629.db2.gz CNXYLOYTRVEPGT-GCJKJVERSA-N 1 0 451.575 2.037 40 0 JEABRO COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019593899 556355790 /nfs/dbraw/zinc/35/57/90/556355790.db2.gz JOWZYJCWGSCOHX-QHCPKHFHSA-N 1 0 481.601 2.209 40 0 JEABRO COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2[NH2+]C1CCN(C(C)=O)CC1 ZINC000035442600 560079738 /nfs/dbraw/zinc/07/97/38/560079738.db2.gz COOYSDWHNFUVFY-NBMBROAQSA-N 1 0 451.652 2.466 40 0 biogenic,in-vitro JEABRO CN1[C@@H]2CC[N@H+](CC(C)(C)C)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCN(c2ccccc2)CC1 ZINC000035442442 560080091 /nfs/dbraw/zinc/08/00/91/560080091.db2.gz VGGDCNPVLHZVQX-ZDXQCDESSA-N 1 0 455.647 2.035 40 0 biogenic,in-vitro JEABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc3nsnc3c2)c1 ZINC000057313443 569596547 /nfs/dbraw/zinc/59/65/47/569596547.db2.gz OHXLUOZRLVSHQS-UHFFFAOYSA-N 1 0 470.580 2.357 40 0 JEABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2c(OC)cccc2OC)c1 ZINC000057315905 569597344 /nfs/dbraw/zinc/59/73/44/569597344.db2.gz YFPHHHIMKZTPRC-UHFFFAOYSA-N 1 0 472.567 2.369 40 0 JEABRO CCOC(=O)COc1c(I)cc(C[NH2+]CCN(C)C)cc1OCC ZINC000036611750 569777713 /nfs/dbraw/zinc/77/77/13/569777713.db2.gz NHDGFYZMTZGKEA-UHFFFAOYSA-N 1 0 450.317 2.283 40 0 JEABRO O=C1Nc2c(cccc2Cl)[C@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000103515805 569835540 /nfs/dbraw/zinc/83/55/40/569835540.db2.gz SXLZIZRXZLWQEQ-VRWJJGQISA-N 1 0 481.936 2.188 40 0 JEABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc2c(c1)OCCO2 ZINC000044871827 569839599 /nfs/dbraw/zinc/83/95/99/569839599.db2.gz BWTIJIFWIYPRAB-UHFFFAOYSA-N 1 0 459.568 2.136 40 0 JEABRO CCCN1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)N2CCN(C=O)CC2)C(=O)C1 ZINC000253401487 570096723 /nfs/dbraw/zinc/09/67/23/570096723.db2.gz NAJYLKYFECXSKS-PXPXVXOKSA-N 1 0 482.625 2.003 40 0 JEABRO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](C1CCOCC1)CC2=O)N1CCOCC1 ZINC000253403174 570096849 /nfs/dbraw/zinc/09/68/49/570096849.db2.gz PLQMYPIWCOJJPG-MCTKTUQPSA-N 1 0 497.636 2.330 40 0 JEABRO C[N@H+](CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)c1cnccn1 ZINC000257202241 570108513 /nfs/dbraw/zinc/10/85/13/570108513.db2.gz ALAJMJHSCADWRD-JFTIXFDTSA-N 1 0 450.514 2.469 40 0 JEABRO CC(=O)N1CC[N@H+](Cc2ccnc(N3CCOCC3)n2)C[C@@H](Cc2ccc3ncccc3c2)C1 ZINC000257248009 570122660 /nfs/dbraw/zinc/12/26/60/570122660.db2.gz JBRBFGWOTAIMDB-JOCHJYFZSA-N 1 0 460.582 2.384 40 0 JEABRO O=C1CO[C@@]2(CN1Cc1ccc(F)cc1)CCC[N@H+](Cc1ccnc(N3CCOCC3)n1)CC2 ZINC000257249040 570122939 /nfs/dbraw/zinc/12/29/39/570122939.db2.gz JGKSPICDRVLPRV-VWLOTQADSA-N 1 0 469.561 2.236 40 0 JEABRO O=C(CN1CC[N@H+](Cc2ccccc2)C[C@H](Cc2cnccn2)C1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000257249917 570123250 /nfs/dbraw/zinc/12/32/50/570123250.db2.gz JKGGGCXZQNKICD-FQEVSTJZSA-N 1 0 471.565 2.261 40 0 JEABRO O=C(Cn1cccn1)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1 ZINC000257266765 570128613 /nfs/dbraw/zinc/12/86/13/570128613.db2.gz MEKXRHDVBKPWMA-SDZTWWDVSA-N 1 0 450.514 2.146 40 0 JEABRO Cc1cc(N2CC[C@@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C2)ncn1 ZINC000257270689 570129866 /nfs/dbraw/zinc/12/98/66/570129866.db2.gz MVGOMNAGPIPLKB-RUZDIDTESA-N 1 0 453.587 2.363 40 0 JEABRO C[NH+](C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)c3ccncc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O ZINC000257285569 570134307 /nfs/dbraw/zinc/13/43/07/570134307.db2.gz PHUUJANDRIFIHS-GWLNESLPSA-N 1 0 453.583 2.349 40 0 JEABRO CC(=O)Nc1ccc(NC(=O)CN2C[C@]3(NC(C)=O)C[N@H+](C)CC[C@@H]3[C@H]2c2ccccc2)cc1 ZINC000257301282 570138927 /nfs/dbraw/zinc/13/89/27/570138927.db2.gz RXTHZAUYKNTVDX-LGPLSSKUSA-N 1 0 463.582 2.467 40 0 JEABRO Cc1nccn1CC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1 ZINC000257311474 570141831 /nfs/dbraw/zinc/14/18/31/570141831.db2.gz UJPXJXHVDNKBPJ-RXVVDRJESA-N 1 0 460.962 2.390 40 0 JEABRO COCCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1 ZINC000257325398 570146068 /nfs/dbraw/zinc/14/60/68/570146068.db2.gz WSTYFWZHVIAZJZ-PXNSSMCTSA-N 1 0 482.419 2.246 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccc(F)cc1 ZINC000020674782 195199408 /nfs/dbraw/zinc/19/94/08/195199408.db2.gz PUYZVHGVWWLOOB-LEWJYISDSA-N 1 0 454.502 2.363 40 0 JEABRO CCCCOC(=O)c1ccc(NC(=O)C[C@H]2N=C(NC(=[NH2+])Nc3ccccc3)NC2=O)cc1 ZINC000020799007 195226509 /nfs/dbraw/zinc/22/65/09/195226509.db2.gz SPKLDRZITGIDHO-GOSISDBHSA-N 1 0 450.499 2.463 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1cccc(C)c1 ZINC000020801382 195226716 /nfs/dbraw/zinc/22/67/16/195226716.db2.gz VODDFLBOUKFMBN-GOTSBHOMSA-N 1 0 478.549 2.248 40 0 JEABRO COCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1([NH2+][C@H]2Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc21 ZINC000020760260 195217636 /nfs/dbraw/zinc/21/76/36/195217636.db2.gz KCYWLJXGKNZHBW-OYSWMMLKSA-N 1 0 458.518 2.168 40 0 JEABRO CC[NH+](CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NCCCN1CCOCC1 ZINC000006193463 520645826 /nfs/dbraw/zinc/64/58/26/520645826.db2.gz NNWHIDJWIUOOGL-UHFFFAOYSA-N 1 0 489.686 2.277 40 0 JEABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc(OC)ccc3[nH]c2=O)CC1 ZINC000020080109 521693330 /nfs/dbraw/zinc/69/33/30/521693330.db2.gz LMFIHFHFMRULCF-HSZRJFAPSA-N 1 0 477.544 2.438 40 0 JEABRO Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CC[N@@H+]4CCC[C@@H]4C3)c(=O)[nH]c2c1 ZINC000022799186 524350319 /nfs/dbraw/zinc/35/03/19/524350319.db2.gz SALFWCHEXNOMBM-PWHSHALESA-N 1 0 463.586 2.180 40 0 JEABRO NS(=O)(=O)c1ccc(CC[NH2+][C@@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1 ZINC000020457692 527312272 /nfs/dbraw/zinc/31/22/72/527312272.db2.gz PPHVRRBSQHOIOF-MRXNPFEDSA-N 1 0 475.876 2.470 40 0 JEABRO CCC[NH+]1CCN([C@@H](c2nnnn2C(C)(C)C)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000019973370 555575911 /nfs/dbraw/zinc/57/59/11/555575911.db2.gz IYDJWXARYBWKNH-HXUWFJFHSA-N 1 0 453.547 2.115 40 0 JEABRO CCOC(=O)c1ccc(-n2c(C)c(C)n3c2nc2c3c(=O)n(CC[NH+]3CCCCC3)c(=O)n2C)cc1 ZINC000010104988 555618462 /nfs/dbraw/zinc/61/84/62/555618462.db2.gz DSKOOIPHSRBVRM-UHFFFAOYSA-N 1 0 492.580 2.418 40 0 JEABRO CC[C@@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 ZINC000010544226 555726013 /nfs/dbraw/zinc/72/60/13/555726013.db2.gz KDJLRERSXAWFMK-GOSISDBHSA-N 1 0 453.605 2.101 40 0 JEABRO COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C[NH2+]CCc3ccc(S(N)(=O)=O)cc3)o2)c1 ZINC000022108541 555875631 /nfs/dbraw/zinc/87/56/31/555875631.db2.gz IKEDLMRQORJFPT-UHFFFAOYSA-N 1 0 472.519 2.500 40 0 JEABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCOCC2)on1)N1CCN(c2ccccc2)CC1 ZINC000015673795 555932870 /nfs/dbraw/zinc/93/28/70/555932870.db2.gz IGGYDSJLEUSSIN-VXKWHMMOSA-N 1 0 467.614 2.014 40 0 biogenic,in-vitro JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@@H]1c1ccc(OC)cc1 ZINC000022577310 555939086 /nfs/dbraw/zinc/93/90/86/555939086.db2.gz HKLXYKNDSISFSF-FCHUYYIVSA-N 1 0 466.538 2.232 40 0 JEABRO CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCCN3CC[NH+](C)CC3)c2)CC1 ZINC000022933776 555986527 /nfs/dbraw/zinc/98/65/27/555986527.db2.gz HFVZVZWCOLXIFA-UHFFFAOYSA-N 1 0 457.040 2.128 40 0 JEABRO Cc1ccc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000022935090 555987949 /nfs/dbraw/zinc/98/79/49/555987949.db2.gz JDNSEOMLDUHQCP-UHFFFAOYSA-N 1 0 458.628 2.252 40 0 JEABRO Cn1cc(C[NH2+][C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4ccccc4)N3C2)c2ccccc21 ZINC000022936813 555989828 /nfs/dbraw/zinc/98/98/28/555989828.db2.gz CFYFYTPCVYHTGN-FBLLAGFSSA-N 1 0 459.594 2.306 40 0 biogenic,in-vitro JEABRO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CC[N@@H+]4CCC[C@@H]4C3)cc2c1 ZINC000019522982 556351131 /nfs/dbraw/zinc/35/11/31/556351131.db2.gz RPSAIRVSTJFWPO-ZRCGQRJVSA-N 1 0 463.586 2.125 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2C2CCCC2)c2cc3cc(OC)c(OC)cc3[nH]c2=O)CC1 ZINC000019527921 556351405 /nfs/dbraw/zinc/35/14/05/556351405.db2.gz LMXOWXFZWFWYNK-QFIPXVFZSA-N 1 0 467.574 2.374 40 0 JEABRO Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CC[N@@H+]4CCC[C@@H]4C3)c(=O)[nH]c2c1 ZINC000019569199 556355280 /nfs/dbraw/zinc/35/52/80/556355280.db2.gz SALFWCHEXNOMBM-SELNLUPBSA-N 1 0 463.586 2.180 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000019817766 556384218 /nfs/dbraw/zinc/38/42/18/556384218.db2.gz ZBKGDTIHDXHAOC-PKTZIBPZSA-N 1 0 480.565 2.228 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817845 556384640 /nfs/dbraw/zinc/38/46/40/556384640.db2.gz AREKPBUJTRAHPR-FCHUYYIVSA-N 1 0 484.528 2.371 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000019817849 556384657 /nfs/dbraw/zinc/38/46/57/556384657.db2.gz AREKPBUJTRAHPR-VXKWHMMOSA-N 1 0 484.528 2.371 40 0 JEABRO C[N@@H+]1[C@@H]2CCN(Cc3cccc(Cl)c3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1cccnc1 ZINC000096536591 560052432 /nfs/dbraw/zinc/05/24/32/560052432.db2.gz LXMTYRAJKYUMET-XJUOHMSHSA-N 1 0 455.990 2.205 40 0 biogenic,in-vitro JEABRO CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NS(=O)(=O)c5ccc(C)cc5)c43)C2)CC1 ZINC000035415766 560081413 /nfs/dbraw/zinc/08/14/13/560081413.db2.gz CPZJZCAHKPSXAE-VQTJNVASSA-N 1 0 484.622 2.388 40 0 biogenic,in-vitro JEABRO O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1 ZINC000008298771 565092891 /nfs/dbraw/zinc/09/28/91/565092891.db2.gz GPIOAEFPCKTEPF-QFUCXCTJSA-N 1 0 461.522 2.406 40 0 biogenic,in-vitro JEABRO O=C1NNC(=O)[C@@H]2C[C@H]([n+]3nc(/C=C/c4ccccc4)nn3-c3cc4cccsc-4n3)CC[C@@H]12 ZINC000071617258 569697206 /nfs/dbraw/zinc/69/72/06/569697206.db2.gz SUNKKZVSTWMONL-UQLJXIMDSA-O 1 0 472.554 2.405 40 0 JEABRO Cc1ccc(C[N@@H+]2CCC[C@]3(C(=O)N4CCOCC4)CN(Cc4cnn(C)c4)C[C@@H]3C2)s1 ZINC000096056192 569732472 /nfs/dbraw/zinc/73/24/72/569732472.db2.gz WHUCYHFQNSKSFO-URXFXBBRSA-N 1 0 457.644 2.363 40 0 JEABRO COc1cc(OC)c(NC(=O)N2CCN(c3cn[nH+]c(N4CCOCC4)c3)CC2)cc1Cl ZINC000224330995 569940896 /nfs/dbraw/zinc/94/08/96/569940896.db2.gz ZMPCEFYDNCGZNB-UHFFFAOYSA-N 1 0 462.938 2.338 40 0 JEABRO O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2cn[nH+]c(N3CCOCC3)c2)CC1 ZINC000224333013 569940978 /nfs/dbraw/zinc/94/09/78/569940978.db2.gz JKKOCQAENRVFGB-UHFFFAOYSA-N 1 0 458.371 2.131 40 0 JEABRO O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000224459795 569945185 /nfs/dbraw/zinc/94/51/85/569945185.db2.gz IQLFFVYCCRXAKU-UHFFFAOYSA-N 1 0 473.595 2.112 40 0 JEABRO Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000224507621 569946654 /nfs/dbraw/zinc/94/66/54/569946654.db2.gz SAGHGCJIPDQOMJ-UHFFFAOYSA-N 1 0 470.639 2.457 40 0 JEABRO COc1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(C)(=O)=O)c(OC)c1 ZINC000224599360 569950062 /nfs/dbraw/zinc/95/00/62/569950062.db2.gz SQNATJKWVMTZJH-UHFFFAOYSA-N 1 0 461.584 2.382 40 0 JEABRO COc1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(C)(=O)=O)cc1OC ZINC000224599504 569950090 /nfs/dbraw/zinc/95/00/90/569950090.db2.gz SGPJSDKNZBQTQW-UHFFFAOYSA-N 1 0 461.584 2.382 40 0 JEABRO CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)c2)CC1 ZINC000224628691 569951425 /nfs/dbraw/zinc/95/14/25/569951425.db2.gz ANVLGOVLKXXRDN-UHFFFAOYSA-N 1 0 456.612 2.149 40 0 JEABRO COc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCC2)cc1N1C(=O)CCC1=O ZINC000224803456 569958291 /nfs/dbraw/zinc/95/82/91/569958291.db2.gz UITHKPWONMURNW-UHFFFAOYSA-N 1 0 457.552 2.423 40 0 JEABRO CC(C)C[N@@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)N2CCN(C=O)CC2)C(=O)C1 ZINC000253399484 570096372 /nfs/dbraw/zinc/09/63/72/570096372.db2.gz JMJXXFJUWIOKPU-VJQMVFROSA-N 1 0 496.652 2.249 40 0 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OUOFSIRARCXFAU-MHZLTWQESA-N 1 0 464.610 2.231 40 0 JEABRO Cc1cc2nc(CCC(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3ccc(N)nc3=O)CO4)[nH]c2cc1C ZINC000257293574 570136546 /nfs/dbraw/zinc/13/65/46/570136546.db2.gz QQDWQEFIGBHNKN-CJFMBICVSA-N 1 0 494.596 2.025 40 0 JEABRO COc1ccc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)cc1O ZINC000257298492 570137964 /nfs/dbraw/zinc/13/79/64/570137964.db2.gz RLXZJZNBYNFGNU-AREMUKBSSA-N 1 0 487.572 2.354 40 0 JEABRO CC(=O)N[C@]12CN(CC(=O)Nc3ccc4c(c3)OCCO4)[C@H](c3ccccc3)[C@H]1CC[N@@H+](C)C2 ZINC000257326256 570146410 /nfs/dbraw/zinc/14/64/10/570146410.db2.gz WWMQWCGLLGQPJK-LPPUWEFUSA-N 1 0 464.566 2.280 40 0 JEABRO CC(C)(C)C1CC[NH+]([C@@H]2[C@@H](O)[C@H](Oc3ccccc3F)C[C@H]2NC(=O)CN2CCOCC2)CC1 ZINC000257327211 570146697 /nfs/dbraw/zinc/14/66/97/570146697.db2.gz XAMFNPZVFDEFJA-KAKDDGLXSA-N 1 0 477.621 2.281 40 0 JEABRO COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(CC(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)C[C@@H]32)cc1 ZINC000257336537 570149404 /nfs/dbraw/zinc/14/94/04/570149404.db2.gz YOWJDFJAFQQORZ-TXTKFYIRSA-N 1 0 463.538 2.140 40 0 JEABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(OC)c(OC)c2)c1 ZINC000408571703 570204809 /nfs/dbraw/zinc/20/48/09/570204809.db2.gz CXABAGLHXBBBRN-UHFFFAOYSA-N 1 0 472.567 2.369 40 0 JEABRO COCCN1C(=O)[C@H]2[C@@H](Cc3c[nH]c4ccccc34)[NH2+][C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O ZINC000020756978 195215818 /nfs/dbraw/zinc/21/58/18/195215818.db2.gz VKYRPVHFSWQZTP-IZZGNVEXSA-N 1 0 478.936 2.431 40 0 JEABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCOC ZINC000006192991 520597047 /nfs/dbraw/zinc/59/70/47/520597047.db2.gz ONYWJMICLUDEFQ-UHFFFAOYSA-N 1 0 462.616 2.354 40 0 JEABRO CN(CCc1ccccn1)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]Cc2ccc(OC(F)(F)F)cc2)[C@@H]1O ZINC000012489903 522966608 /nfs/dbraw/zinc/96/66/08/522966608.db2.gz AFVPPFPOPGCDMA-SSSFQFABSA-N 1 0 453.461 2.098 40 0 biogenic,in-vitro JEABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2cccc(C)c2)cc1 ZINC000022829502 525502690 /nfs/dbraw/zinc/50/26/90/525502690.db2.gz KDBOCUQLAXOGCF-UHFFFAOYSA-N 1 0 458.628 2.252 40 0 JEABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CSc2ccccc2)on1)NCCN1CCNC1=O ZINC000012482029 527124892 /nfs/dbraw/zinc/12/48/92/527124892.db2.gz YQLFPOOLHMKIPO-ROUUACIJSA-N 1 0 457.600 2.267 40 0 biogenic,in-vitro JEABRO OC[C@@H]1O[C@H](C[NH2+]C2CCCCC2)[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O ZINC000020465480 527600624 /nfs/dbraw/zinc/60/06/24/527600624.db2.gz YNZQITHTFRSPPM-CLAROIROSA-N 1 0 457.537 2.239 40 0 biogenic,in-vitro JEABRO Cc1cc(C)c2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)NCCCN3CCOCC3)cc2c1 ZINC000006300340 554529523 /nfs/dbraw/zinc/52/95/23/554529523.db2.gz JHGZAWSDEPEZEX-UHFFFAOYSA-N 1 0 459.660 2.105 40 0 JEABRO Cc1cc2cc(CN(CC[NH+](C)C)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1C ZINC000006320694 554530546 /nfs/dbraw/zinc/53/05/46/554530546.db2.gz OIPDHUPUBUUKHW-UHFFFAOYSA-N 1 0 459.660 2.105 40 0 JEABRO Cc1cc2cc(CN(CCCN3CCOCC3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2cc1C ZINC000006320653 554530587 /nfs/dbraw/zinc/53/05/87/554530587.db2.gz NHZFTQGVVBHAFW-UHFFFAOYSA-N 1 0 473.687 2.495 40 0 JEABRO Cc1cccc2cc(CN(CCCN3CCOCC3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c12 ZINC000006443341 554537508 /nfs/dbraw/zinc/53/75/08/554537508.db2.gz CZRCOMLRIRUASS-UHFFFAOYSA-N 1 0 459.660 2.187 40 0 JEABRO Cn1c2nc(N3CC[NH+](CCc4ccccc4)CC3)n(CCCc3ccccc3)c2c(=O)[nH]c1=O ZINC000009291344 555065834 /nfs/dbraw/zinc/06/58/34/555065834.db2.gz NIHWYBRLLKXAQA-UHFFFAOYSA-N 1 0 472.593 2.421 40 0 JEABRO CC(C)[C@H](c1nnnn1C(C)(C)C)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498788 555424755 /nfs/dbraw/zinc/42/47/55/555424755.db2.gz XDRNUGAIADGNSU-HXUWFJFHSA-N 1 0 456.547 2.232 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2C(C)(C)C)c2cc3cc(OC)c(OC)cc3[nH]c2=O)CC1 ZINC000019973362 555575770 /nfs/dbraw/zinc/57/57/70/555575770.db2.gz DZNFOQLMSCYBFR-FQEVSTJZSA-N 1 0 455.563 2.014 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(C(=O)c3ccco3)CC2)=[NH+][C@@H]1c1ccc(Cl)cc1 ZINC000010385740 555703699 /nfs/dbraw/zinc/70/36/99/555703699.db2.gz ZSJMNWXSXRXXEI-ZWKOTPCHSA-N 1 0 458.902 2.097 40 0 JEABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(OC)cc2OC)c1 ZINC000021595812 555853877 /nfs/dbraw/zinc/85/38/77/555853877.db2.gz VQCUWFYEAGXRFW-UHFFFAOYSA-N 1 0 472.567 2.369 40 0 JEABRO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]CC3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1 ZINC000015023290 555864255 /nfs/dbraw/zinc/86/42/55/555864255.db2.gz UBDZTINLFXBWPM-NRFANRHFSA-N 1 0 465.554 2.408 40 0 JEABRO COc1ccc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)cc1Cl ZINC000022829474 555955409 /nfs/dbraw/zinc/95/54/09/555955409.db2.gz QKEAELGPNJYMFB-UHFFFAOYSA-N 1 0 495.045 2.298 40 0 JEABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2ccc(F)cc2)cc1 ZINC000022829538 555955777 /nfs/dbraw/zinc/95/57/77/555955777.db2.gz UKDXTWOKWNWGKR-UHFFFAOYSA-N 1 0 462.591 2.083 40 0 JEABRO Cc1cccc(N(Cc2ccc(C(=O)NCCCN3CC[NH+](C)CC3)cc2)S(C)(=O)=O)c1 ZINC000022829916 555956354 /nfs/dbraw/zinc/95/63/54/555956354.db2.gz MLKLPEGAQFLBOM-UHFFFAOYSA-N 1 0 458.628 2.329 40 0 JEABRO CC[NH+]1CCN([C@@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000019527952 556351920 /nfs/dbraw/zinc/35/19/20/556351920.db2.gz MQINSPDYURCMKH-OAQYLSRUSA-N 1 0 451.531 2.085 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000019527949 556351978 /nfs/dbraw/zinc/35/19/78/556351978.db2.gz PMYCOHVMEYFKFB-QFIPXVFZSA-N 1 0 465.558 2.128 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817835 556384679 /nfs/dbraw/zinc/38/46/79/556384679.db2.gz GCAWVFFKNOWVOE-XZOQPEGZSA-N 1 0 496.564 2.241 40 0 JEABRO C[N@@H+]1[C@@H]2CCN(Cc3ccc(F)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCN(c2ccccc2)CC1 ZINC000035442437 560080015 /nfs/dbraw/zinc/08/00/15/560080015.db2.gz QCLRMEVGFSFLJA-WEWMWRJBSA-N 1 0 493.627 2.328 40 0 biogenic,in-vitro JEABRO Cc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCN(c4ccccc4)CC2)[N@@H+]3C)cc1 ZINC000035442444 560080039 /nfs/dbraw/zinc/08/00/39/560080039.db2.gz PWRFBYIAXRVPJT-REUBFRLUSA-N 1 0 489.664 2.497 40 0 biogenic,in-vitro JEABRO C[NH+]1CCN(c2ccc(NC(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)CC1 ZINC000113965768 569862728 /nfs/dbraw/zinc/86/27/28/569862728.db2.gz WOAURYKXLAHFRY-UHFFFAOYSA-N 1 0 488.610 2.395 40 0 JEABRO CS(=O)(=O)N(CCCC(=O)NCCC[NH+]1CCCCCC1)c1ccc2c(c1)OCCO2 ZINC000222893186 569893775 /nfs/dbraw/zinc/89/37/75/569893775.db2.gz POMAOXYSXBHJKY-UHFFFAOYSA-N 1 0 453.605 2.386 40 0 JEABRO O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2cc(N3CCOCC3)cn[nH+]2)CC1 ZINC000224324949 569940611 /nfs/dbraw/zinc/94/06/11/569940611.db2.gz FDOKHVCCOCSRIR-UHFFFAOYSA-N 1 0 458.371 2.131 40 0 JEABRO O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(c2cn[nH+]c(N3CCOCC3)c2)CC1 ZINC000224333067 569940937 /nfs/dbraw/zinc/94/09/37/569940937.db2.gz MGLWHMCFRMSADB-UHFFFAOYSA-N 1 0 458.371 2.131 40 0 JEABRO COc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1C(=O)N1CCOCC1 ZINC000224611052 569950679 /nfs/dbraw/zinc/95/06/79/569950679.db2.gz VUGLUQDFIAVGGS-UHFFFAOYSA-N 1 0 473.595 2.242 40 0 JEABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc2c(c1)OCO2 ZINC000224661016 569952610 /nfs/dbraw/zinc/95/26/10/569952610.db2.gz CTUNHGJDXNFHEV-UHFFFAOYSA-N 1 0 459.568 2.484 40 0 JEABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC ZINC000225054645 569972180 /nfs/dbraw/zinc/97/21/80/569972180.db2.gz XZDDELAANRIHTE-OAQYLSRUSA-N 1 0 481.659 2.420 40 0 JEABRO O=C1NC[C@H]2O[C@@H](CC[C@@H]2O)CCOc2ccccc2C(=O)N2CC[N@H+](CC3CCCCC3)C[C@@H]12 ZINC000253401398 570096777 /nfs/dbraw/zinc/09/67/77/570096777.db2.gz MUWAQHNYGBBZOR-ALJFMCDRSA-N 1 0 485.625 2.201 40 0 JEABRO CC(C)[C@H](C(=O)N[C@H](Cc1ccccc1)C[C@@H](O)[C@H]([NH3+])Cc1ccccc1)N1CCCNC1=O ZINC000255995349 570106680 /nfs/dbraw/zinc/10/66/80/570106680.db2.gz PSXHIAOZPOGORP-ZGFBMJKBSA-N 1 0 466.626 2.475 40 0 JEABRO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccccc3OCCN3CCCC3=O)CCN2C)c1 ZINC000257203213 570108887 /nfs/dbraw/zinc/10/88/87/570108887.db2.gz APCBQBLBTPMDML-QFIPXVFZSA-N 1 0 464.566 2.176 40 0 JEABRO CN(CC(=O)N1CCC[C@@H]1c1ccnc2c(C(=O)NC3CCCC3)cnn21)C1CC[NH+](C)CC1 ZINC000257209839 570110993 /nfs/dbraw/zinc/11/09/93/570110993.db2.gz BSCDNZQFFRFAAK-OAQYLSRUSA-N 1 0 467.618 2.091 40 0 JEABRO CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)C2)ncn1 ZINC000257214854 570112458 /nfs/dbraw/zinc/11/24/58/570112458.db2.gz CNSBUFMIJDDNPZ-RUZDIDTESA-N 1 0 468.602 2.096 40 0 JEABRO CC(=O)Nc1ccc(NC(=O)CN2CC[C@@H]3[C@@H](c4ccccc4)[N@H+](C)C[C@]3(NC(C)=O)C2)cc1 ZINC000257232567 570117843 /nfs/dbraw/zinc/11/78/43/570117843.db2.gz GLKPXZRSUAVKOG-ARMFNRFLSA-N 1 0 463.582 2.467 40 0 JEABRO COc1cccc(Nc2ncccc2C(=O)N2CC[N@H+](C)C[C@](O)(Cn3ccnc3C)C2)c1 ZINC000257239981 570120268 /nfs/dbraw/zinc/12/02/68/570120268.db2.gz HRQDXHPFSGAIIY-DEOSSOPVSA-N 1 0 450.543 2.158 40 0 JEABRO CC(C)n1nccc1CN1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257258898 570125820 /nfs/dbraw/zinc/12/58/20/570125820.db2.gz KVZBFCFYWTWMJV-RUZDIDTESA-N 1 0 473.593 2.417 40 0 JEABRO CC(C)(NC(=O)c1ccc(F)cc1)C(=O)N1CC[C@@](O)(C[NH+]2CCN(c3ccccc3)CC2)C1 ZINC000257330758 570147867 /nfs/dbraw/zinc/14/78/67/570147867.db2.gz XPTMLZMWGRAGEN-AREMUKBSSA-N 1 0 468.573 2.120 40 0 JEABRO CS(=O)(=O)N1CCC[C@H](c2nc(C(=O)N3CCC([NH+]4CCCC4)CC3)c3ccccn32)C1 ZINC000306143932 570178748 /nfs/dbraw/zinc/17/87/48/570178748.db2.gz YRAPJVIPDMWLGM-SFHVURJKSA-N 1 0 459.616 2.174 40 0 JEABRO Cn1c2ncn(CC[NH2+]C[C@@H](O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2c(=O)n(C)c1=O ZINC000001566351 194128132 /nfs/dbraw/zinc/12/81/32/194128132.db2.gz JNHLUBYCQKDMIB-GOSISDBHSA-N 1 0 471.602 2.058 40 0 JEABRO COCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1([NH2+][C@H]2Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(Cl)cc21 ZINC000020756982 195215936 /nfs/dbraw/zinc/21/59/36/195215936.db2.gz VKYRPVHFSWQZTP-AIFLQVKLSA-N 1 0 478.936 2.431 40 0 JEABRO COC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]([NH3+])Cc1ccccc1)C(C)C ZINC000057599300 195352377 /nfs/dbraw/zinc/35/23/77/195352377.db2.gz DXQAJVWELUIFSB-AKIFATBCSA-N 1 0 464.566 2.079 40 0 JEABRO CC(=O)N1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(CN(C)Cc3ccccc3)on2)CC1 ZINC000008623773 519573449 /nfs/dbraw/zinc/57/34/49/519573449.db2.gz ODHHFQDIIAIEGH-GOTSBHOMSA-N 1 0 467.614 2.156 40 0 biogenic,in-vitro JEABRO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CC[N@@H+]4CCC[C@@H]4C3)cc2c1 ZINC000022795136 524058565 /nfs/dbraw/zinc/05/85/65/524058565.db2.gz RPSAIRVSTJFWPO-TXTKFYIRSA-N 1 0 463.586 2.125 40 0 JEABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NC[C@@H]1CCCO1 ZINC000006193380 554517353 /nfs/dbraw/zinc/51/73/53/554517353.db2.gz QICCVORXDPWWGA-IBGZPJMESA-N 1 0 474.627 2.497 40 0 JEABRO Cn1c2nc(N3CC[NH+](CCc4ccccc4)CC3)n(Cc3ccccc3Cl)c2c(=O)[nH]c1=O ZINC000009290936 555065303 /nfs/dbraw/zinc/06/53/03/555065303.db2.gz JRZDQKAGSSHWIY-UHFFFAOYSA-N 1 0 478.984 2.490 40 0 JEABRO COc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+](C)C)c2ccc(Cl)cc2)cc1OC ZINC000010111624 555622804 /nfs/dbraw/zinc/62/28/04/555622804.db2.gz UFTCBVJDYUBUNH-UHFFFAOYSA-N 1 0 455.964 2.230 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000010157532 555638596 /nfs/dbraw/zinc/63/85/96/555638596.db2.gz TVQYKQYDZLMQHY-LEWJYISDSA-N 1 0 454.502 2.363 40 0 JEABRO CCCCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]C3CCN(c4ncccn4)CC3)C2=O)cc1 ZINC000020353601 555781555 /nfs/dbraw/zinc/78/15/55/555781555.db2.gz UVFXXAFLYNYLMU-FQEVSTJZSA-N 1 0 451.527 2.324 40 0 JEABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Br)c1OCC(N)=O ZINC000022107902 555874707 /nfs/dbraw/zinc/87/47/07/555874707.db2.gz PDWCIHGKAOGFDE-UHFFFAOYSA-N 1 0 493.387 2.179 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@H]1c1ccc(O)c(OCC)c1 ZINC000022741687 555949638 /nfs/dbraw/zinc/94/96/38/555949638.db2.gz GXSKSSXOOXKTOI-YADHBBJMSA-N 1 0 484.528 2.458 40 0 JEABRO Cn1c(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2cccs2)[N@@H+]3C)nc2ccccc21 ZINC000022921113 555974996 /nfs/dbraw/zinc/97/49/96/555974996.db2.gz OKDOQYQDGOKGQR-UQJUWTFNSA-N 1 0 480.638 2.105 40 0 biogenic,in-vitro JEABRO CCc1ccccc1N(CC(=O)NCCCN1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1 ZINC000022933353 555985972 /nfs/dbraw/zinc/98/59/72/555985972.db2.gz MVPCZGBJWSOKIV-UHFFFAOYSA-N 1 0 458.628 2.198 40 0 JEABRO C[NH+]1CCN(CCCNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1 ZINC000022934838 555987424 /nfs/dbraw/zinc/98/74/24/555987424.db2.gz KNKBULRLZFFXIU-UHFFFAOYSA-N 1 0 465.447 2.293 40 0 JEABRO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CC[N@@H+]4CCC[C@@H]4C3)cc2c1 ZINC000019522983 556351207 /nfs/dbraw/zinc/35/12/07/556351207.db2.gz RPSAIRVSTJFWPO-QTEQDKRBSA-N 1 0 463.586 2.125 40 0 JEABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(OC)cc2)c2cc3ccc(OC)cc3[nH]c2=O)CC1 ZINC000019527970 556351904 /nfs/dbraw/zinc/35/19/04/556351904.db2.gz FLKPPILIMFMPDF-XMMPIXPASA-N 1 0 489.580 2.307 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817843 556384537 /nfs/dbraw/zinc/38/45/37/556384537.db2.gz AREKPBUJTRAHPR-FGZHOGPDSA-N 1 0 484.528 2.371 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000019817847 556384580 /nfs/dbraw/zinc/38/45/80/556384580.db2.gz AREKPBUJTRAHPR-YADHBBJMSA-N 1 0 484.528 2.371 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817832 556384632 /nfs/dbraw/zinc/38/46/32/556384632.db2.gz GCAWVFFKNOWVOE-DHIUTWEWSA-N 1 0 496.564 2.241 40 0 JEABRO CC(=O)N1CCC([NH+]2CCC(O)(c3csc(CN4CCN(c5ccccn5)CC4)n3)CC2)CC1 ZINC000225427172 560042902 /nfs/dbraw/zinc/04/29/02/560042902.db2.gz MZKVFCFTQPZYPT-UHFFFAOYSA-N 1 0 484.670 2.155 40 0 biogenic,in-vitro JEABRO COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(C)cc3)[N@@H+]2C)cc1 ZINC000035442419 560080096 /nfs/dbraw/zinc/08/00/96/560080096.db2.gz TUXIOTNZTJFMIE-FBILRYNDSA-N 1 0 464.610 2.473 40 0 biogenic,in-vitro JEABRO CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NS(=O)(=O)c5ccccc5)c43)C2)CC1 ZINC000035415765 560081367 /nfs/dbraw/zinc/08/13/67/560081367.db2.gz HUHGXQBTAUANST-RBUKOAKNSA-N 1 0 470.595 2.079 40 0 biogenic,in-vitro JEABRO CCOC(=O)CN1c2ccccc2[C@@]2([NH2+][C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)C1=O ZINC000100158858 569754204 /nfs/dbraw/zinc/75/42/04/569754204.db2.gz WLSNEQRAVQHCFH-DUWWHKKTSA-N 1 0 493.585 2.322 40 0 JEABRO COc1cc(OC)c(NC(=O)N2CCN(c3cc(N4CCOCC4)cn[nH+]3)CC2)cc1Cl ZINC000224322127 569940518 /nfs/dbraw/zinc/94/05/18/569940518.db2.gz IFJKTZCMEPSORW-UHFFFAOYSA-N 1 0 462.938 2.338 40 0 JEABRO O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(c2cc(N3CCOCC3)cn[nH+]2)CC1 ZINC000224325017 569940593 /nfs/dbraw/zinc/94/05/93/569940593.db2.gz WQAPPXQHJPQZKL-UHFFFAOYSA-N 1 0 458.371 2.131 40 0 JEABRO COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1OC ZINC000225200053 569982002 /nfs/dbraw/zinc/98/20/02/569982002.db2.gz YUTNQWKZWDCXCJ-UHFFFAOYSA-N 1 0 477.583 2.436 40 0 JEABRO COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000225402636 569995138 /nfs/dbraw/zinc/99/51/38/569995138.db2.gz FZZMBHYOROHFDZ-UHFFFAOYSA-N 1 0 460.600 2.269 40 0 JEABRO C[NH+]1CCC(Oc2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1 ZINC000225564010 570005935 /nfs/dbraw/zinc/00/59/35/570005935.db2.gz WNPMENVLWBZWTK-UHFFFAOYSA-N 1 0 459.568 2.433 40 0 JEABRO C[NH+](C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)C3CCOCC3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O ZINC000257228798 570116715 /nfs/dbraw/zinc/11/67/15/570116715.db2.gz FVGJKBZAKHORRX-GWLNESLPSA-N 1 0 460.615 2.067 40 0 JEABRO C[NH+](C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)C3CCOCC3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O ZINC000257228799 570116726 /nfs/dbraw/zinc/11/67/26/570116726.db2.gz FVGJKBZAKHORRX-SIVATIIPSA-N 1 0 460.615 2.067 40 0 JEABRO CN([C@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)CC1)S(=O)(=O)Cc1ccccc1 ZINC000257241755 570120605 /nfs/dbraw/zinc/12/06/05/570120605.db2.gz HZMGMQLGMSFDQQ-QFIPXVFZSA-N 1 0 459.616 2.130 40 0 JEABRO C[NH+](C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)c3cscn3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O ZINC000257248377 570122778 /nfs/dbraw/zinc/12/27/78/570122778.db2.gz JDJWCJSEQRFQQG-VSPAZDNTSA-N 1 0 459.612 2.410 40 0 JEABRO C[N@H+](Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@]1(O)CCCN(c2cnccn2)C1 ZINC000257254716 570124670 /nfs/dbraw/zinc/12/46/70/570124670.db2.gz KEJBKBWINFQJCR-RUZDIDTESA-N 1 0 453.587 2.331 40 0 JEABRO C[C@]1(O)CC2(CCN(C(=O)c3ccc(C[NH+]4CCCCC4)cc3)CC2)OC[C@@H]1n1ccc(=O)[nH]c1=O ZINC000257300549 570138626 /nfs/dbraw/zinc/13/86/26/570138626.db2.gz RUSBKWLBMZSLNA-NVQXNPDNSA-N 1 0 496.608 2.322 40 0 JEABRO Cc1cc(N2CC[C@](O)(CN(C)C(=O)C3(Cc4ccccc4F)CC[NH+](C)CC3)C2)ncn1 ZINC000257328810 570147045 /nfs/dbraw/zinc/14/70/45/570147045.db2.gz XHFAXWYGPCLSJU-VWLOTQADSA-N 1 0 455.578 2.278 40 0 JEABRO COCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1([NH2+][C@H]2Cc2c[nH]c3ccccc23)C(=O)Nc2c1cccc2Cl ZINC000020757382 195216500 /nfs/dbraw/zinc/21/65/00/195216500.db2.gz ZRQRINDWSNDLFI-AJGMTHFWSA-N 1 0 478.936 2.431 40 0 JEABRO CCCCOC(=O)c1ccc(NC(=O)C[C@@H]2N=C(NC(=[NH2+])Nc3ccccc3)NC2=O)cc1 ZINC000020799002 195226336 /nfs/dbraw/zinc/22/63/36/195226336.db2.gz SPKLDRZITGIDHO-SFHVURJKSA-N 1 0 450.499 2.463 40 0 JEABRO COC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]([NH3+])Cc1ccccc1)C(C)C ZINC000057599296 195352496 /nfs/dbraw/zinc/35/24/96/195352496.db2.gz DXQAJVWELUIFSB-PUHATCMVSA-N 1 0 464.566 2.079 40 0 JEABRO CCOC(=O)CN1c2ccccc2[C@@]2([NH2+][C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O ZINC000012413372 520779548 /nfs/dbraw/zinc/77/95/48/520779548.db2.gz WLSNEQRAVQHCFH-MPWBWRNSSA-N 1 0 493.585 2.322 40 0 JEABRO COc1ccc(-c2cc([C@H]3C[N@@H+]4CC[C@H]3C[C@@H]4CNC(=O)N3CCOCC3)n(C)n2)cc1OC ZINC000008635493 523116290 /nfs/dbraw/zinc/11/62/90/523116290.db2.gz PWMIZYJZZWTONS-SXLOBPIMSA-N 1 0 469.586 2.324 40 0 biogenic,in-vitro JEABRO Cn1c2ncn(CC[NH2+]C[C@H](O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2c(=O)n(C)c1=O ZINC000017107033 527125366 /nfs/dbraw/zinc/12/53/66/527125366.db2.gz JNHLUBYCQKDMIB-SFHVURJKSA-N 1 0 471.602 2.058 40 0 JEABRO COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CC[NH+](CC4CCOCC4)CC3)O2)cc1 ZINC000096036728 536889278 /nfs/dbraw/zinc/88/92/78/536889278.db2.gz WXNBCXOAKUNSEV-JOCHJYFZSA-N 1 0 454.571 2.325 40 0 JEABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NC[C@@H]1CCCO1 ZINC000006193403 554517635 /nfs/dbraw/zinc/51/76/35/554517635.db2.gz QIBDLBKXVLEFDY-SFHVURJKSA-N 1 0 460.600 2.454 40 0 JEABRO Cc1cc(C)c2cc(CN(CCN3CCOCC3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1 ZINC000006301326 554529949 /nfs/dbraw/zinc/52/99/49/554529949.db2.gz XNGDJVZJUUOJKH-UHFFFAOYSA-N 1 0 459.660 2.105 40 0 JEABRO Cc1c(C)n(-c2ccccc2OCC[NH+]2CCCCC2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 ZINC000010102990 555618219 /nfs/dbraw/zinc/61/82/19/555618219.db2.gz QPKLLPVOHBCQRA-UHFFFAOYSA-N 1 0 450.543 2.157 40 0 JEABRO CS(=O)(=O)N(CC(=O)NCCC[NH+]1CCCCCC1)c1ccc(I)cc1 ZINC000010111201 555622448 /nfs/dbraw/zinc/62/24/48/555622448.db2.gz JQQOHZDZKOMZLZ-UHFFFAOYSA-N 1 0 493.411 2.440 40 0 JEABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc(OC)c(OC)cc3[nH]c2=O)CC1 ZINC000020080709 555629541 /nfs/dbraw/zinc/62/95/41/555629541.db2.gz NNINXDHXICILSX-XMMPIXPASA-N 1 0 489.580 2.307 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000020080997 555629757 /nfs/dbraw/zinc/62/97/57/555629757.db2.gz AIKWBNBWOTYWKU-QHCPKHFHSA-N 1 0 473.537 2.019 40 0 JEABRO CCC[NH+]1CCN([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000020080941 555629761 /nfs/dbraw/zinc/62/97/61/555629761.db2.gz HTHRZYBQRTZQOB-XMMPIXPASA-N 1 0 487.564 2.409 40 0 JEABRO O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCC1 ZINC000010450155 555716741 /nfs/dbraw/zinc/71/67/41/555716741.db2.gz BJTRUQWOESQPAW-UHFFFAOYSA-N 1 0 459.568 2.255 40 0 JEABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCOCC2)on1)N1CCN(c2ccc(F)cc2)CC1 ZINC000015673815 555932919 /nfs/dbraw/zinc/93/29/19/555932919.db2.gz CKPURPWRVZFPDW-SFTDATJTSA-N 1 0 485.604 2.153 40 0 biogenic,in-vitro JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1ccc(OC)cc1 ZINC000022577323 555939076 /nfs/dbraw/zinc/93/90/76/555939076.db2.gz HKLXYKNDSISFSF-VXKWHMMOSA-N 1 0 466.538 2.232 40 0 JEABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(OC)cc2)c2ccc(OC)c(OC)c2)CC1 ZINC000022929533 555982061 /nfs/dbraw/zinc/98/20/61/555982061.db2.gz HGQMGRPORWKAQA-HSZRJFAPSA-N 1 0 452.559 2.474 40 0 JEABRO C[NH+]1CCN(CCCNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)CC1 ZINC000022935063 555987700 /nfs/dbraw/zinc/98/77/00/555987700.db2.gz RRYDRDDJWYAIJW-UHFFFAOYSA-N 1 0 462.591 2.159 40 0 JEABRO Cc1cccc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)c1C ZINC000022934903 555987734 /nfs/dbraw/zinc/98/77/34/555987734.db2.gz HYIAARHPROTCOY-UHFFFAOYSA-N 1 0 458.628 2.252 40 0 JEABRO COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)CC2)cc1 ZINC000023133884 556019965 /nfs/dbraw/zinc/01/99/65/556019965.db2.gz KXNNYRZZHIVFBM-UHFFFAOYSA-N 1 0 472.611 2.486 40 0 JEABRO CC[NH+]1CCN([C@@H](c2nnnn2C(C)(C)CC)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000019499588 556349277 /nfs/dbraw/zinc/34/92/77/556349277.db2.gz RTZIURYALCULLD-OAQYLSRUSA-N 1 0 467.574 2.158 40 0 JEABRO CC[NH+]1CCN([C@@H](c2nnnn2C[C@@H]2CCCO2)c2cc3c(C)cc(C)cc3[nH]c2=O)CC1 ZINC000019527906 556351523 /nfs/dbraw/zinc/35/15/23/556351523.db2.gz CNXYLOYTRVEPGT-PGRDOPGGSA-N 1 0 451.575 2.037 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(OC)cc2)c2cc3ccc(OC)cc3[nH]c2=O)CC1 ZINC000019527971 556351948 /nfs/dbraw/zinc/35/19/48/556351948.db2.gz FLKPPILIMFMPDF-DEOSSOPVSA-N 1 0 489.580 2.307 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000019817738 556384205 /nfs/dbraw/zinc/38/42/05/556384205.db2.gz ZPXWUTNOIXUBSQ-YADHBBJMSA-N 1 0 466.538 2.232 40 0 JEABRO COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000032463724 556436059 /nfs/dbraw/zinc/43/60/59/556436059.db2.gz FZRTVHANQHEQCM-UHFFFAOYSA-N 1 0 473.595 2.242 40 0 JEABRO Cn1c(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)Nc2ccccc2)[N@@H+]3C)nc2ccccc21 ZINC000035442482 560079858 /nfs/dbraw/zinc/07/98/58/560079858.db2.gz DREFWFJTZKYGPO-SWHJIRTISA-N 1 0 460.582 2.365 40 0 biogenic,in-vitro JEABRO CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)c(NS(=O)(=O)c5cccc(F)c5)ccc43)C2)CC1 ZINC000035415762 560081360 /nfs/dbraw/zinc/08/13/60/560081360.db2.gz KULYYZCFARUJPC-ZWKOTPCHSA-N 1 0 488.585 2.218 40 0 biogenic,in-vitro JEABRO COc1ccc(NC(=O)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3CN2CCN(c3ncccn3)CC2)cc1 ZINC000015672677 560095521 /nfs/dbraw/zinc/09/55/21/560095521.db2.gz CAQVABWFNAFWRZ-JAXLGGSGSA-N 1 0 465.602 2.139 40 0 biogenic,in-vitro JEABRO O=C1NNC(=O)[C@@H]2C[C@@H]([n+]3nc(/C=C\c4ccccc4)nn3-c3cc4cccsc-4n3)CC[C@@H]12 ZINC000071617260 569697162 /nfs/dbraw/zinc/69/71/62/569697162.db2.gz SUNKKZVSTWMONL-IVMZRVSMSA-O 1 0 472.554 2.405 40 0 JEABRO CNC(=O)CN1CC2(CC[NH+](Cc3ccc(F)cc3)CC2)COc2ccccc2S1(=O)=O ZINC000096037196 569732376 /nfs/dbraw/zinc/73/23/76/569732376.db2.gz BOLKNMOCTPTMJH-UHFFFAOYSA-N 1 0 461.559 2.237 40 0 JEABRO COc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1C(=O)N1CCOCC1 ZINC000044871941 569839661 /nfs/dbraw/zinc/83/96/61/569839661.db2.gz BKXBMYJJDNAYAR-UHFFFAOYSA-N 1 0 473.595 2.242 40 0 JEABRO O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2cn[nH+]c(N3CCOCC3)c2)CC1 ZINC000224333401 569940923 /nfs/dbraw/zinc/94/09/23/569940923.db2.gz ODUBYOFNDSSRRK-UHFFFAOYSA-N 1 0 465.579 2.491 40 0 JEABRO COc1ccc(OC)c(N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(C)(=O)=O)c1 ZINC000224599436 569950033 /nfs/dbraw/zinc/95/00/33/569950033.db2.gz PCKNVXBJHZIMIZ-UHFFFAOYSA-N 1 0 461.584 2.382 40 0 JEABRO CC1CC[NH+](CCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1 ZINC000225437542 569996813 /nfs/dbraw/zinc/99/68/13/569996813.db2.gz KBZYQBOPYWUPFB-UHFFFAOYSA-N 1 0 453.605 2.242 40 0 JEABRO CCCn1c2ccc(NC(=O)CN3C[C@]4(NC(C)=O)C[NH2+]CC[C@@H]4[C@H]3c3ccccc3)cc2oc1=O ZINC000257205817 570109597 /nfs/dbraw/zinc/10/95/97/570109597.db2.gz BASDNDIRWDKGJF-FZBZCGEPSA-N 1 0 491.592 2.484 40 0 JEABRO CC[NH+]1CCN(CCC(=O)N2CCCC[C@@H]2C2CCN(C(=O)c3cnc(C)cn3)CC2)CC1 ZINC000257223288 570114988 /nfs/dbraw/zinc/11/49/88/570114988.db2.gz DWRDDJCKWYFBOO-HSZRJFAPSA-N 1 0 456.635 2.046 40 0 JEABRO CN([C@@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)CC1)S(=O)(=O)Cc1ccccc1 ZINC000257241754 570120681 /nfs/dbraw/zinc/12/06/81/570120681.db2.gz HZMGMQLGMSFDQQ-JOCHJYFZSA-N 1 0 459.616 2.130 40 0 JEABRO COc1cccc(N2CCC(O)(C[N@@H+]3CC[C@](O)(CN4CCN(c5ccccc5)CC4)C3)CC2)c1 ZINC000257248478 570122769 /nfs/dbraw/zinc/12/27/69/570122769.db2.gz JDVITPQDXRPSME-NDEPHWFRSA-N 1 0 480.653 2.286 40 0 JEABRO Cc1nc2cc(NC(=O)CN3CCN(S(C)(=O)=O)C[C@H](COc4ccccc4)C3)ccc2n1C ZINC000257255347 570124819 /nfs/dbraw/zinc/12/48/19/570124819.db2.gz KHCNZKNKXVCYTO-LJQANCHMSA-N 1 0 485.610 2.093 40 0 JEABRO O=C1CO[C@@]2(CN1CCc1ccccc1)CCC[N@H+](Cc1ccnc(N3CCOCC3)n1)CC2 ZINC000257260708 570126624 /nfs/dbraw/zinc/12/66/24/570126624.db2.gz LDZXBBJPGMSAPG-SANMLTNESA-N 1 0 465.598 2.139 40 0 JEABRO CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(CC(=O)Nc1ccc3c(c1)OCCO3)C2 ZINC000257274150 570130897 /nfs/dbraw/zinc/13/08/97/570130897.db2.gz NJTSHEILGFZUCB-QGDZQMKYSA-N 1 0 464.566 2.280 40 0 JEABRO CCc1noc(CCC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)n1 ZINC000257275740 570131306 /nfs/dbraw/zinc/13/13/06/570131306.db2.gz NQRMAGMVCIFCJY-FPOVZHCZSA-N 1 0 469.586 2.025 40 0 JEABRO O=C(c1cccc(OCCN2CCOCC2)c1)N1CC[C@]2(C1)CN(c1ccccc1)C(=O)CO2 ZINC000257307688 570140668 /nfs/dbraw/zinc/14/06/68/570140668.db2.gz SZVKFWJUHPQCJE-SANMLTNESA-N 1 0 465.550 2.046 40 0 JEABRO CCc1nc(C)c(CN2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)[nH]1 ZINC000257307896 570140745 /nfs/dbraw/zinc/14/07/45/570140745.db2.gz TUOFVQNJTYNMGO-VWLOTQADSA-N 1 0 473.593 2.234 40 0 JEABRO Cc1c(NC(=O)CN2CC[N@H+](Cc3ccccc3)C[C@H](Cc3cc(N(C)C)ncn3)C2)cnn1C ZINC000257310921 570141760 /nfs/dbraw/zinc/14/17/60/570141760.db2.gz UHENMQLJUUAHJI-QFIPXVFZSA-N 1 0 476.629 2.200 40 0 JEABRO CNc1cc(N2CCC[C@@](O)(C[NH2+]Cc3ccc(OCCCN4CCCC4=O)cc3)C2)ncn1 ZINC000257313953 570142669 /nfs/dbraw/zinc/14/26/69/570142669.db2.gz UUVFFNPGUBSZRF-RUZDIDTESA-N 1 0 468.602 2.031 40 0 JEABRO CCn1c2ccc(NC(=O)CN3C[C@]4(NC(C)=O)C[NH2+]CC[C@@H]4[C@H]3c3ccccc3)cc2oc1=O ZINC000257326585 570146561 /nfs/dbraw/zinc/14/65/61/570146561.db2.gz WXTKCZZFBZYWIN-OLLUBJOZSA-N 1 0 477.565 2.094 40 0 JEABRO Cc1ccc(-n2nccc2-c2nc(C(=O)NCCCN3CC[NH+](C)CC3)c3cnccn32)cc1 ZINC000306128069 570178241 /nfs/dbraw/zinc/17/82/41/570178241.db2.gz GPGZOASMWFTEQX-UHFFFAOYSA-N 1 0 458.570 2.258 40 0 JEABRO COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)C4CC[NH2+]CC4)C[C@H]2C(=O)N3)c(OC)c1 ZINC000003840475 194363003 /nfs/dbraw/zinc/36/30/03/194363003.db2.gz UUDMSIIGAMYBAE-MBSDFSHPSA-N 1 0 492.576 2.412 40 0 biogenic,in-vitro JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1ccc(F)cc1 ZINC000020674809 195199425 /nfs/dbraw/zinc/19/94/25/195199425.db2.gz RUVRAOZXMFMSOZ-RTWAWAEBSA-N 1 0 454.502 2.363 40 0 JEABRO CCOc1c(Br)cc(Br)cc1C[NH2+]CCNC(=O)c1nonc1N ZINC000016688069 520590893 /nfs/dbraw/zinc/59/08/93/520590893.db2.gz JQTBPVDBUZDACN-UHFFFAOYSA-N 1 0 463.130 2.095 40 0 JEABRO C[NH+](C)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006135737 524057126 /nfs/dbraw/zinc/05/71/26/524057126.db2.gz JWACDWAJWQFQFD-UHFFFAOYSA-N 1 0 453.568 2.480 40 0 JEABRO OC[C@@H]1O[C@H](C[NH2+]Cc2ccc(F)cc2)[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O ZINC000020465477 527600105 /nfs/dbraw/zinc/60/01/05/527600105.db2.gz XHANSWZPBYWTGH-WZYRSQIMSA-N 1 0 483.506 2.246 40 0 biogenic,in-vitro JEABRO C[NH+](C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NC[C@@H]1CCCO1 ZINC000006198456 554519424 /nfs/dbraw/zinc/51/94/24/554519424.db2.gz YPDCZDKNTHRHIY-SFHVURJKSA-N 1 0 460.600 2.107 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1ccc(O)c(OCC)c1 ZINC000010342450 555694210 /nfs/dbraw/zinc/69/42/10/555694210.db2.gz UCAOBXHWYCYISH-PKTZIBPZSA-N 1 0 496.564 2.328 40 0 JEABRO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCC(N)=O ZINC000022108964 555875829 /nfs/dbraw/zinc/87/58/29/555875829.db2.gz DTEDRBKXTDWYHW-UHFFFAOYSA-N 1 0 462.963 2.460 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1 ZINC000022530298 555931500 /nfs/dbraw/zinc/93/15/00/555931500.db2.gz GOOXYXPWCFFKHG-FGZHOGPDSA-N 1 0 450.539 2.219 40 0 JEABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCOCC2)on1)N1CCN(Cc2ccccc2)CC1 ZINC000015673782 555932924 /nfs/dbraw/zinc/93/29/24/555932924.db2.gz SVBNYFVEIXFYRY-ZEQRLZLVSA-N 1 0 481.641 2.010 40 0 biogenic,in-vitro JEABRO CCOc1ccccc1N(CC(=O)NCCCN1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1 ZINC000022829450 555955451 /nfs/dbraw/zinc/95/54/51/555955451.db2.gz NHSWFDRBRYCFDC-UHFFFAOYSA-N 1 0 474.627 2.034 40 0 JEABRO CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2ccccc2)cc1 ZINC000022933772 555986296 /nfs/dbraw/zinc/98/62/96/555986296.db2.gz FWGPDJOSKYKIPE-UHFFFAOYSA-N 1 0 474.627 2.034 40 0 JEABRO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CC[N@@H+]2CCC[C@@H]2C1)OCCO3 ZINC000019292491 556337688 /nfs/dbraw/zinc/33/76/88/556337688.db2.gz SVXBMYNZMKAKJQ-WZONZLPQSA-N 1 0 477.569 2.270 40 0 JEABRO CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c3ccc(NS(=O)(=O)c3cccs3)c4=O)C2)CC1 ZINC000035415757 560081389 /nfs/dbraw/zinc/08/13/89/560081389.db2.gz BZHXWLXDPNUZFR-DLBZAZTESA-N 1 0 476.624 2.141 40 0 biogenic,in-vitro JEABRO CCOC(=O)C[C@]12C(=O)NCC[N@H+]1[C@@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000095115760 569721998 /nfs/dbraw/zinc/72/19/98/569721998.db2.gz XMLXGBKNGMFWHC-FAWUNYRSSA-N 1 0 475.545 2.288 40 0 JEABRO COc1ccc(CN2CCC[C@]3(C(=O)N4CCOCC4)C[N@H+](Cc4cnn(C)c4)C[C@@H]3C2)cc1 ZINC000096056194 569732543 /nfs/dbraw/zinc/73/25/43/569732543.db2.gz FRTLZAYVFSQDID-OZXSUGGESA-N 1 0 467.614 2.002 40 0 JEABRO CSCC[C@H]1[NH2+][C@]2(c3ccccc3N(C)C2=O)[C@@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@H]12 ZINC000100146600 569753877 /nfs/dbraw/zinc/75/38/77/569753877.db2.gz DEFJFUFALZXFTQ-MASGSYHESA-N 1 0 478.574 2.347 40 0 JEABRO Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000105344605 569852872 /nfs/dbraw/zinc/85/28/72/569852872.db2.gz IHFQYUPHFZQLSY-ZYUQZSPDSA-N 1 0 457.889 2.089 40 0 JEABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 ZINC000224507256 569946609 /nfs/dbraw/zinc/94/66/09/569946609.db2.gz KACDSCQDKCYDPU-UHFFFAOYSA-N 1 0 457.596 2.374 40 0 JEABRO COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1OC ZINC000224519724 569947017 /nfs/dbraw/zinc/94/70/17/569947017.db2.gz RGFUXOGGDRVHJS-UHFFFAOYSA-N 1 0 461.584 2.237 40 0 JEABRO COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1OC ZINC000224640311 569951821 /nfs/dbraw/zinc/95/18/21/569951821.db2.gz SEZOSGJUVSAYQS-UHFFFAOYSA-N 1 0 461.584 2.237 40 0 JEABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC ZINC000225054686 569972186 /nfs/dbraw/zinc/97/21/86/569972186.db2.gz XZDDELAANRIHTE-NRFANRHFSA-N 1 0 481.659 2.420 40 0 JEABRO C[C@@H]1CCC[N@H+](CCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)C1 ZINC000225337758 569991254 /nfs/dbraw/zinc/99/12/54/569991254.db2.gz MFFVHZFBALXYBL-GOSISDBHSA-N 1 0 453.605 2.242 40 0 JEABRO C[C@@H](C(=O)NCc1ccccc1CN1CCOCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000225418447 569995901 /nfs/dbraw/zinc/99/59/01/569995901.db2.gz OPSMAULQTNLKGJ-INIZCTEOSA-N 1 0 467.538 2.268 40 0 JEABRO C[NH+](C)CCOc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(Cl)cc3F)CC2)cn1 ZINC000225928888 570028179 /nfs/dbraw/zinc/02/81/79/570028179.db2.gz IDSGPWZUEUSRCY-UHFFFAOYSA-N 1 0 470.954 2.405 40 0 JEABRO Cc1cc(NC(=O)CN2CC[N@H+](Cc3ccccc3)C[C@H](Cc3cc(N(C)C)ncn3)C2)nn1C ZINC000257223721 570115141 /nfs/dbraw/zinc/11/51/41/570115141.db2.gz DYPMXGDOQKRKIM-QFIPXVFZSA-N 1 0 476.629 2.200 40 0 JEABRO COc1cccc(Nc2ncccc2C(=O)N2CC[N@H+](C)C[C@@](O)(Cn3ccnc3C)C2)c1 ZINC000257239982 570120243 /nfs/dbraw/zinc/12/02/43/570120243.db2.gz HRQDXHPFSGAIIY-XMMPIXPASA-N 1 0 450.543 2.158 40 0 JEABRO COc1cccc(N2CCC(O)(C[N@@H+]3CC[C@@](O)(CN4CCN(c5ccccc5)CC4)C3)CC2)c1 ZINC000257248477 570122786 /nfs/dbraw/zinc/12/27/86/570122786.db2.gz JDVITPQDXRPSME-MUUNZHRXSA-N 1 0 480.653 2.286 40 0 JEABRO CN1CCC[N@@H+]([C@H]2CCN(Cc3cc(OCc4ccccc4)ccc3OCC(N)=O)CC[C@@H]2O)CC1 ZINC000257270810 570129873 /nfs/dbraw/zinc/12/98/73/570129873.db2.gz MVTDGTYGERSVPP-UIOOFZCWSA-N 1 0 496.652 2.093 40 0 JEABRO O=C(c1ccc(-c2cncnc2)nc1)N1CC[N@H+](Cc2ccccc2)C[C@](O)(Cn2cccn2)C1 ZINC000257284840 570134089 /nfs/dbraw/zinc/13/40/89/570134089.db2.gz PENLSKUHRHOVAG-AREMUKBSSA-N 1 0 469.549 2.124 40 0 JEABRO CC1CC[NH+](CC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)CC1 ZINC000257288589 570135152 /nfs/dbraw/zinc/13/51/52/570135152.db2.gz PUWHQGMFKVMEEF-UPVQGACJSA-N 1 0 456.631 2.179 40 0 JEABRO CN(C(=O)c1ccc(OCC[NH+]2CCCC2)cc1)[C@@H]1CCC[C@@H](n2cnc3c2ncnc3N)[C@@H]1O ZINC000257291607 570135940 /nfs/dbraw/zinc/13/59/40/570135940.db2.gz QHVIORMSOKYZAY-KCZVDYSFSA-N 1 0 479.585 2.110 40 0 JEABRO CC(=O)N(C)[C@H]1CC2(CCN(C(=O)c3cccc(OCC[NH+]4CCCC4)c3)CC2)OC[C@]1(C)O ZINC000257292253 570136282 /nfs/dbraw/zinc/13/62/82/570136282.db2.gz QKRJTWFFEFEDMA-ZCYQVOJMSA-N 1 0 473.614 2.154 40 0 JEABRO COc1ccc(CN2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)cc1O ZINC000257298493 570137951 /nfs/dbraw/zinc/13/79/51/570137951.db2.gz RLXZJZNBYNFGNU-SANMLTNESA-N 1 0 487.572 2.354 40 0 JEABRO CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@@H]2CCCCN2C(=O)CN(C)C2CC[NH+](C)CC2)n1 ZINC000257299338 570138250 /nfs/dbraw/zinc/13/82/50/570138250.db2.gz RPPWCIUQHNDPHJ-QHCPKHFHSA-N 1 0 493.656 2.388 40 0 JEABRO CCc1nc(C)c(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)[nH]1 ZINC000257307895 570140690 /nfs/dbraw/zinc/14/06/90/570140690.db2.gz TUOFVQNJTYNMGO-RUZDIDTESA-N 1 0 473.593 2.234 40 0 JEABRO CC(=O)N[C@]12CN(C(=O)c3ccc(OCCN4CCCC4=O)cc3)[C@H](c3ccccc3)[C@H]1C[NH2+]CC2 ZINC000257311194 570141765 /nfs/dbraw/zinc/14/17/65/570141765.db2.gz UIIIJIDXXDTXTE-OROMBRFGSA-N 1 0 490.604 2.369 40 0 JEABRO CC(C)(NC(=O)c1ccc(F)cc1)C(=O)N1CC[C@](O)(C[NH+]2CCN(c3ccccc3)CC2)C1 ZINC000257330759 570147792 /nfs/dbraw/zinc/14/77/92/570147792.db2.gz XPTMLZMWGRAGEN-SANMLTNESA-N 1 0 468.573 2.120 40 0 JEABRO C[NH+]1CCN(CCCNC(=O)c2nc([C@H]3CCCN3Cc3ccccn3)n3ccccc23)CC1 ZINC000306133633 570178458 /nfs/dbraw/zinc/17/84/58/570178458.db2.gz MRVSKPYFPDIABL-HSZRJFAPSA-N 1 0 461.614 2.434 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@@H]1c1ccc(F)cc1 ZINC000020674806 195199583 /nfs/dbraw/zinc/19/95/83/195199583.db2.gz RUVRAOZXMFMSOZ-LEWJYISDSA-N 1 0 454.502 2.363 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1cccc(C)c1 ZINC000020801370 195226889 /nfs/dbraw/zinc/22/68/89/195226889.db2.gz VODDFLBOUKFMBN-DHIUTWEWSA-N 1 0 478.549 2.248 40 0 JEABRO Cc1cn2c(nc3c2c(=O)n(Cc2cccc4ccccc42)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000020815337 195229423 /nfs/dbraw/zinc/22/94/23/195229423.db2.gz JJQUDXJSCBLBJA-UHFFFAOYSA-N 1 0 486.576 2.382 40 0 JEABRO CC[NH+](CC)CCNC(=O)c1nc(-c2ccco2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1 ZINC000041104879 520684018 /nfs/dbraw/zinc/68/40/18/520684018.db2.gz MEZOWOPNMKQWFD-MRXNPFEDSA-N 1 0 459.572 2.431 40 0 JEABRO C[N@H+](CCc1ccccc1)[C@H]1[C@@H](CNC(=O)Nc2ccc(OC(F)(F)F)cc2)O[C@@H](CO)[C@H]1O ZINC000020465805 522955758 /nfs/dbraw/zinc/95/57/58/522955758.db2.gz ISMQHCYMVBNLAM-IVAOSVALSA-N 1 0 483.487 2.370 40 0 biogenic,in-vitro JEABRO CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006197738 524057839 /nfs/dbraw/zinc/05/78/39/524057839.db2.gz XWKNDGRAWMBSFI-UHFFFAOYSA-N 1 0 459.660 2.051 40 0 JEABRO COc1ccccc1N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3cnc4ccccc4c3)[C@@H]2O)CC1 ZINC000012483868 524562702 /nfs/dbraw/zinc/56/27/02/524562702.db2.gz PRERHZNYWYYMMU-KUDLYRENSA-N 1 0 476.577 2.008 40 0 biogenic,in-vitro JEABRO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CC[N@@H+]2CCC[C@H]2C1)OCCO3 ZINC000001222937 553934811 /nfs/dbraw/zinc/93/48/11/553934811.db2.gz SVXBMYNZMKAKJQ-FDDCHVKYSA-N 1 0 477.569 2.270 40 0 JEABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)NCCCN1CCOCC1 ZINC000006193349 554517341 /nfs/dbraw/zinc/51/73/41/554517341.db2.gz WYNPASGPVFHLJC-UHFFFAOYSA-N 1 0 489.686 2.277 40 0 JEABRO Cc1ccc2cc(CN(CC[NH+](C)C)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1C ZINC000006410181 554535249 /nfs/dbraw/zinc/53/52/49/554535249.db2.gz KGLVFQQPILWWPT-UHFFFAOYSA-N 1 0 459.660 2.105 40 0 JEABRO COc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+](C)C)c2cc(Cl)ccc2OC)cc1OC ZINC000010111578 555622787 /nfs/dbraw/zinc/62/27/87/555622787.db2.gz UHLQDKPXTIOZFG-UHFFFAOYSA-N 1 0 485.990 2.239 40 0 JEABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2ccccc2C)cc1 ZINC000022829497 555955892 /nfs/dbraw/zinc/95/58/92/555955892.db2.gz HTVVXXUIFBQBJO-UHFFFAOYSA-N 1 0 458.628 2.252 40 0 JEABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2ccc(Cl)cc2)cc1 ZINC000022829639 555955905 /nfs/dbraw/zinc/95/59/05/555955905.db2.gz OJHRLYOMKSIUHR-UHFFFAOYSA-N 1 0 495.045 2.298 40 0 JEABRO Cc1ccc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000022934703 555986921 /nfs/dbraw/zinc/98/69/21/555986921.db2.gz RWESVPFZRLPJRU-UHFFFAOYSA-N 1 0 462.591 2.083 40 0 JEABRO CCC[NH+]1CCN([C@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000019503448 556350408 /nfs/dbraw/zinc/35/04/08/556350408.db2.gz YXNOKMAJAZHAPX-QFIPXVFZSA-N 1 0 465.558 2.475 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817825 556384551 /nfs/dbraw/zinc/38/45/51/556384551.db2.gz MXLFSBMTMGVKBF-FCHUYYIVSA-N 1 0 484.528 2.371 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000019817838 556384591 /nfs/dbraw/zinc/38/45/91/556384591.db2.gz GCAWVFFKNOWVOE-PKTZIBPZSA-N 1 0 496.564 2.241 40 0 JEABRO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CC[N@@H+]4CCC[C@H]4C3)cc2c1 ZINC000036383900 563128335 /nfs/dbraw/zinc/12/83/35/563128335.db2.gz RPSAIRVSTJFWPO-MIZPHKNDSA-N 1 0 463.586 2.125 40 0 JEABRO CC(C)[C@H](C(=O)N[C@H](Cc1ccccc1)C[C@H](O)[C@H]([NH3+])Cc1ccccc1)N1CCCNC1=O ZINC000071609536 569697198 /nfs/dbraw/zinc/69/71/98/569697198.db2.gz PSXHIAOZPOGORP-ZKGSSEMHSA-N 1 0 466.626 2.475 40 0 JEABRO CCOc1cc(C[NH2+][C@@H](CC)CO)c(Br)c(Br)c1OCC(N)=O ZINC000036612892 569777947 /nfs/dbraw/zinc/77/79/47/569777947.db2.gz WEGZYMWODDDALL-JTQLQIEISA-N 1 0 454.159 2.335 40 0 JEABRO COc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1N1C(=O)CCC1=O ZINC000224518601 569947006 /nfs/dbraw/zinc/94/70/06/569947006.db2.gz YNKZNHRTGZZYPI-UHFFFAOYSA-N 1 0 457.552 2.423 40 0 JEABRO CCS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCC2)c1)c1ccc2c(c1)OCO2 ZINC000224614919 569950851 /nfs/dbraw/zinc/95/08/51/569950851.db2.gz HAVUDQUUPUKQMV-UHFFFAOYSA-N 1 0 459.568 2.484 40 0 JEABRO COc1ccc(OC)c(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(C)(=O)=O)c1 ZINC000224765519 569956686 /nfs/dbraw/zinc/95/66/86/569956686.db2.gz JIXHSOGOCJVASL-UHFFFAOYSA-N 1 0 461.584 2.382 40 0 JEABRO COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H]4CCCN4C(=O)[C@H](C)[NH3+])CC[C@H]3O[C@@H]21 ZINC000257204715 570109283 /nfs/dbraw/zinc/10/92/83/570109283.db2.gz AVZBFOWDMLMOBQ-RDFCVBCUSA-N 1 0 471.598 2.499 40 0 JEABRO CN(CC(=O)N1CCC[C@H]1c1ccnc2c(C(=O)NC3CCCC3)cnn21)C1CC[NH+](C)CC1 ZINC000257209838 570110955 /nfs/dbraw/zinc/11/09/55/570110955.db2.gz BSCDNZQFFRFAAK-NRFANRHFSA-N 1 0 467.618 2.091 40 0 JEABRO O=C1NCCN1CCOc1ccc(C[N@H+]2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)cc1 ZINC000257213554 570112210 /nfs/dbraw/zinc/11/22/10/570112210.db2.gz CIBFCYHHJCVKTF-UPVQGACJSA-N 1 0 475.973 2.121 40 0 JEABRO COc1ccc(C[N@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)Cn2cccn2)cc1 ZINC000257214676 570112487 /nfs/dbraw/zinc/11/24/87/570112487.db2.gz CMZNOPRJQQOMGQ-SDZTWWDVSA-N 1 0 468.529 2.228 40 0 JEABRO COc1cccc(C(=O)N2CCCC[C@H]3CN(CC(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)C[C@H]32)c1OC ZINC000257223800 570115263 /nfs/dbraw/zinc/11/52/63/570115263.db2.gz DYYBKRAPXCZLCS-HRAATJIYSA-N 1 0 493.564 2.439 40 0 JEABRO CC(C)[NH+]1CCN(CC(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)CC1 ZINC000257233768 570118121 /nfs/dbraw/zinc/11/81/21/570118121.db2.gz GQQORYAIYIPTGE-HSZRJFAPSA-N 1 0 493.656 2.388 40 0 JEABRO CCCc1nc2ccccc2n1CC(=O)N1CCC2(CC1)C[C@H](n1ccc(=O)[nH]c1=O)[C@@](C)(O)CO2 ZINC000257244588 570121406 /nfs/dbraw/zinc/12/14/06/570121406.db2.gz ILYXAVPWLSZSKL-CPJSRVTESA-N 1 0 495.580 2.025 40 0 JEABRO CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(CC(=O)Nc1ccc(N3CCOCC3)cc1)C2 ZINC000257256790 570125188 /nfs/dbraw/zinc/12/51/88/570125188.db2.gz KMXWILJXONHJST-KZQOYIJHSA-N 1 0 491.636 2.345 40 0 JEABRO O=C(c1cccc(CN2CCCC2=O)c1)N1CC[C@@](O)(C[NH+]2CCN(c3ccccc3)CC2)C1 ZINC000257272146 570130296 /nfs/dbraw/zinc/13/02/96/570130296.db2.gz NBGPPBYBDMKKFX-HHHXNRCGSA-N 1 0 462.594 2.208 40 0 JEABRO Cn1c(=O)oc2cc(NC(=O)CN3CC[C@@]4(CCC[N@@H+]4CCc4ccccc4)[C@@H](O)C3)ccc21 ZINC000257276568 570131559 /nfs/dbraw/zinc/13/15/59/570131559.db2.gz NUICGOYOEHHCFG-OZXSUGGESA-N 1 0 464.566 2.214 40 0 JEABRO Cc1cc(C)n(CCOc2ccc(C[NH2+][C@@H]3C[C@@H](O)CN(C(=O)OC(C)(C)C)C[C@H]3O)cc2)n1 ZINC000257277075 570131706 /nfs/dbraw/zinc/13/17/06/570131706.db2.gz NWIGAQCDFDZYQW-YMPZKCBVSA-N 1 0 474.602 2.400 40 0 JEABRO CNC(=O)c1cccc([C@H]2CN(C(=O)c3cccc(OCCN4CCCC4=O)c3)CCN2C)c1 ZINC000257282433 570133447 /nfs/dbraw/zinc/13/34/47/570133447.db2.gz OTTPFNMMHMHPAA-HSZRJFAPSA-N 1 0 464.566 2.176 40 0 JEABRO CCCn1c(=O)oc2cc(NC(=O)CN3C[C@H](O)[C@@H]([N@H+](C)Cc4ccc(OC)cc4)C3)ccc21 ZINC000257294062 570136691 /nfs/dbraw/zinc/13/66/91/570136691.db2.gz QSGPUNYUJXCCKM-VXKWHMMOSA-N 1 0 468.554 2.129 40 0 JEABRO O=C1CCCN1CCOc1ccc(C[N@H+]2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257307372 570140545 /nfs/dbraw/zinc/14/05/45/570140545.db2.gz SYIOBKXTPGWMEC-MUUNZHRXSA-N 1 0 478.637 2.447 40 0 JEABRO CN1CCN(C(=O)C[C@H]2CN(C(=O)c3n[nH]c4c3CCCC4)CC[C@@H]2Oc2ccccc2)CC1 ZINC000257312474 570142277 /nfs/dbraw/zinc/14/22/77/570142277.db2.gz UOCNPJFWGGUYOD-CVDCTZTESA-N 1 0 465.598 2.362 40 0 JEABRO CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C2)ncn1 ZINC000257337007 570149610 /nfs/dbraw/zinc/14/96/10/570149610.db2.gz YQYSTNRIJUKZDZ-SANMLTNESA-N 1 0 482.629 2.487 40 0 JEABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2cc(OC)cc(OC)c2)c1 ZINC000408572529 570204959 /nfs/dbraw/zinc/20/49/59/570204959.db2.gz JITODRUNDVPXLV-UHFFFAOYSA-N 1 0 472.567 2.369 40 0 JEABRO COc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@H+](C3CCOCC3)C2)cc1 ZINC000003841427 194363592 /nfs/dbraw/zinc/36/35/92/194363592.db2.gz IHXDRAZUYXNRKO-DLBZAZTESA-N 1 0 459.568 2.256 40 0 biogenic,in-vitro JEABRO C[NH+](C)CCNC(=O)C[C@@H]1c2nc(NC(=O)C3CCC3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C ZINC000004222461 194385119 /nfs/dbraw/zinc/38/51/19/194385119.db2.gz JYJYCLJTPJGVTL-LDWUQXNOSA-N 1 0 492.686 2.365 40 0 biogenic,in-vitro JEABRO Cn1c2nc(N3CC[NH+](CCCc4ccccc4)CC3)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000009290748 194666697 /nfs/dbraw/zinc/66/66/97/194666697.db2.gz FHDFZUDAGNVKMB-UHFFFAOYSA-N 1 0 458.566 2.226 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@H]1c1ccc(OC)cc1 ZINC000020636984 195191716 /nfs/dbraw/zinc/19/17/16/195191716.db2.gz RBKKIRMCPGPSKD-SFTDATJTSA-N 1 0 454.502 2.363 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@@H]1c1ccc(OC)cc1 ZINC000020636976 195191723 /nfs/dbraw/zinc/19/17/23/195191723.db2.gz RBKKIRMCPGPSKD-NHCUHLMSSA-N 1 0 454.502 2.363 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@@H]1c1ccc(OC)cc1 ZINC000020636979 195191784 /nfs/dbraw/zinc/19/17/84/195191784.db2.gz RBKKIRMCPGPSKD-LEWJYISDSA-N 1 0 454.502 2.363 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccc(F)cc1 ZINC000020674779 195199334 /nfs/dbraw/zinc/19/93/34/195199334.db2.gz PUYZVHGVWWLOOB-NHCUHLMSSA-N 1 0 454.502 2.363 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1ccc(C)cc1 ZINC000020674649 195199514 /nfs/dbraw/zinc/19/95/14/195199514.db2.gz KJSNGIAZEOCWAG-XZOQPEGZSA-N 1 0 478.549 2.248 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccc(O)c(OCC)c1 ZINC000020674839 195199816 /nfs/dbraw/zinc/19/98/16/195199816.db2.gz DVRYKBCLABYDNQ-DHIUTWEWSA-N 1 0 496.564 2.328 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1cccc(C)c1 ZINC000020801374 195226777 /nfs/dbraw/zinc/22/67/77/195226777.db2.gz VODDFLBOUKFMBN-XZOQPEGZSA-N 1 0 478.549 2.248 40 0 JEABRO COC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]([NH3+])Cc1ccccc1)C(C)C ZINC000057599286 195352409 /nfs/dbraw/zinc/35/24/09/195352409.db2.gz DXQAJVWELUIFSB-MZYLBHOOSA-N 1 0 464.566 2.079 40 0 JEABRO CCS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc2c(c1)OCO2 ZINC000044872218 521659252 /nfs/dbraw/zinc/65/92/52/521659252.db2.gz OJXVGFLQLPVAPZ-UHFFFAOYSA-N 1 0 459.568 2.484 40 0 JEABRO C[NH2+][C@@H](CC(C)C)C(=O)N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@@H]2C1 ZINC000004222241 522342198 /nfs/dbraw/zinc/34/21/98/522342198.db2.gz ZNLJZQFYVPBLJQ-JQFCIGGWSA-N 1 0 451.365 2.125 40 0 biogenic,in-vitro JEABRO C[NH+]1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)CC1 ZINC000020460296 523897547 /nfs/dbraw/zinc/89/75/47/523897547.db2.gz UWMQAWPCZWGYIC-UHFFFAOYSA-N 1 0 491.485 2.289 40 0 JEABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NC[C@H]1CCCO1 ZINC000006193381 554517388 /nfs/dbraw/zinc/51/73/88/554517388.db2.gz QICCVORXDPWWGA-LJQANCHMSA-N 1 0 474.627 2.497 40 0 JEABRO Cc1cc2cc(CN(CCN3CCOCC3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2cc1Cl ZINC000006321424 554530837 /nfs/dbraw/zinc/53/08/37/554530837.db2.gz KMHZQARGLVYCCK-UHFFFAOYSA-N 1 0 480.078 2.450 40 0 JEABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccccc2)c2cc3ccc(OC)cc3[nH]c2=O)CC1 ZINC000019940406 555558485 /nfs/dbraw/zinc/55/84/85/555558485.db2.gz ZDNUXTGBKNRZRH-HSZRJFAPSA-N 1 0 459.554 2.298 40 0 JEABRO CCN(CC)S(=O)(=O)N1CCC(C2CC[NH+]([C@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)CC1 ZINC000015084379 555874478 /nfs/dbraw/zinc/87/44/78/555874478.db2.gz CNFFRMJQCVPORL-QHCPKHFHSA-N 1 0 490.670 2.325 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@@H]1c1ccc(O)c(OCC)c1 ZINC000022741682 555949624 /nfs/dbraw/zinc/94/96/24/555949624.db2.gz GXSKSSXOOXKTOI-FCHUYYIVSA-N 1 0 484.528 2.458 40 0 JEABRO C[NH+]1CCN(CCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)CC1 ZINC000022829426 555955442 /nfs/dbraw/zinc/95/54/42/555955442.db2.gz SCWJUFZYJOEBEN-UHFFFAOYSA-N 1 0 465.019 2.289 40 0 JEABRO C[NH+]1CCN(CCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000022829680 555955728 /nfs/dbraw/zinc/95/57/28/555955728.db2.gz LROKTUWCSWBHFI-UHFFFAOYSA-N 1 0 465.019 2.289 40 0 JEABRO O=C1Nc2c(cccc2Cl)[C@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 ZINC000015971706 556096716 /nfs/dbraw/zinc/09/67/16/556096716.db2.gz SXLZIZRXZLWQEQ-XOFBXQJHSA-N 1 0 481.936 2.188 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2C(C)(C)CC)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000019499589 556349483 /nfs/dbraw/zinc/34/94/83/556349483.db2.gz RTZIURYALCULLD-NRFANRHFSA-N 1 0 467.574 2.158 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2C[C@@H]2CCCO2)c2cc3c(C)cc(C)cc3[nH]c2=O)CC1 ZINC000019527907 556351656 /nfs/dbraw/zinc/35/16/56/556351656.db2.gz CNXYLOYTRVEPGT-AVRDEDQJSA-N 1 0 451.575 2.037 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000019817769 556384146 /nfs/dbraw/zinc/38/41/46/556384146.db2.gz ZBKGDTIHDXHAOC-GOTSBHOMSA-N 1 0 480.565 2.228 40 0 JEABRO COc1ccc(CNC(=O)[C@H]2O[C@H](CC[NH+]3CCN(c4ccccc4)CC3)CC[C@@H]2O)cc1 ZINC000030879365 556386138 /nfs/dbraw/zinc/38/61/38/556386138.db2.gz JYNGATSAQDQKKA-SDHOMARFSA-N 1 0 453.583 2.432 40 0 biogenic,in-vitro JEABRO COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](C[NH2+]Cc4ccccc4Cl)[C@@H](O)[C@H]3O2)cc1 ZINC000225511405 560042339 /nfs/dbraw/zinc/04/23/39/560042339.db2.gz AYNFPRCMQYMISO-ZQDRWKGSSA-N 1 0 460.958 2.431 40 0 biogenic,in-vitro JEABRO Cn1cc(C[NH2+]C[C@]2(COc3ccc(S(C)(=O)=O)cc3)C[C@@H](O)[C@@H](O)C2)c2ccccc21 ZINC000107430517 560044896 /nfs/dbraw/zinc/04/48/96/560044896.db2.gz DWTYBSRQZQBGQQ-UBRQYEGLSA-N 1 0 458.580 2.252 40 0 biogenic,in-vitro JEABRO COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2cccs2)[N@@H+]3C)cc1 ZINC000035442459 560080069 /nfs/dbraw/zinc/08/00/69/560080069.db2.gz RIYZLPQNXFGMPS-ZEYPLWLESA-N 1 0 456.612 2.226 40 0 biogenic,in-vitro JEABRO O=C1NNC(=O)[C@@H]2C[C@@H]([n+]3nc(/C=C/c4ccccc4)nn3-c3cc4cccsc-4n3)CC[C@@H]12 ZINC000071617261 569697115 /nfs/dbraw/zinc/69/71/15/569697115.db2.gz SUNKKZVSTWMONL-OPSLEFSISA-O 1 0 472.554 2.405 40 0 JEABRO CCOC(=O)C[C@]12C(=O)NCC[N@H+]1[C@@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000101452046 569797757 /nfs/dbraw/zinc/79/77/57/569797757.db2.gz XMLXGBKNGMFWHC-GIRPNKPCSA-N 1 0 475.545 2.288 40 0 JEABRO CCS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCC1)c1ccc2c(c1)OCO2 ZINC000224779383 569957203 /nfs/dbraw/zinc/95/72/03/569957203.db2.gz KTCBOXSVYKXXRS-UHFFFAOYSA-N 1 0 459.568 2.484 40 0 JEABRO Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000224793249 569957838 /nfs/dbraw/zinc/95/78/38/569957838.db2.gz WJVJLZSSKNEFRN-UHFFFAOYSA-N 1 0 470.639 2.457 40 0 JEABRO CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)cc2)CC1 ZINC000224792990 569957875 /nfs/dbraw/zinc/95/78/75/569957875.db2.gz KSZIVUNZDAAJOS-UHFFFAOYSA-N 1 0 470.639 2.290 40 0 JEABRO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(CC1CC1)CC2=O)N1CC[C@@H](O)C1 ZINC000253407806 570097215 /nfs/dbraw/zinc/09/72/15/570097215.db2.gz WTUYBFWLTORJAQ-HPAUXISKSA-N 1 0 467.610 2.295 40 0 JEABRO CC(C)[C@H](C(=O)N[C@H](Cc1ccccc1)C[C@@H](O)[C@@H]([NH3+])Cc1ccccc1)N1CCCNC1=O ZINC000255995348 570106644 /nfs/dbraw/zinc/10/66/44/570106644.db2.gz PSXHIAOZPOGORP-ZFFYZDHPSA-N 1 0 466.626 2.475 40 0 JEABRO O=C(C[C@H]1CN(C(=O)C[NH+]2CCCC2)CC[C@@H]1Oc1cccc(Br)c1)N1CCOCC1 ZINC000257233999 570118273 /nfs/dbraw/zinc/11/82/73/570118273.db2.gz GRQHVWADPBYPTR-RXVVDRJESA-N 1 0 494.430 2.390 40 0 JEABRO C[NH+](C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)c3cccnc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O ZINC000257243121 570121048 /nfs/dbraw/zinc/12/10/48/570121048.db2.gz IFOBPRAPZZFQOH-SIVATIIPSA-N 1 0 453.583 2.349 40 0 JEABRO CN(C)c1cc(N2CCC[C@@](O)(C[NH2+]Cc3ccc(OCCCN4CCCC4=O)cc3)C2)ncn1 ZINC000257249575 570123121 /nfs/dbraw/zinc/12/31/21/570123121.db2.gz JIYZTZVRVKKZHD-AREMUKBSSA-N 1 0 482.629 2.055 40 0 JEABRO COc1ccc(C[N@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2ncc[nH]2)cc1 ZINC000257250640 570123303 /nfs/dbraw/zinc/12/33/03/570123303.db2.gz JNKAWCBTDGIHMG-CZYKHXBRSA-N 1 0 454.502 2.369 40 0 JEABRO C[C@@]1(O)CCN(C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)C[C@H]1n1cnc2c1ncnc2N ZINC000257251039 570123447 /nfs/dbraw/zinc/12/34/47/570123447.db2.gz JPDJIOVXPDWMOK-CJFMBICVSA-N 1 0 479.585 2.111 40 0 JEABRO O=C1CO[C@]2(CN1CCc1ccccc1)CCC[N@H+](Cc1ccnc(N3CCOCC3)n1)CC2 ZINC000257260707 570126575 /nfs/dbraw/zinc/12/65/75/570126575.db2.gz LDZXBBJPGMSAPG-AREMUKBSSA-N 1 0 465.598 2.139 40 0 JEABRO Cc1c(C(=O)N2CC[C@@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cccc1N1CCOCC1 ZINC000257282628 570133475 /nfs/dbraw/zinc/13/34/75/570133475.db2.gz OUOFSIRARCXFAU-HHHXNRCGSA-N 1 0 464.610 2.231 40 0 JEABRO CC(=O)N[C@]12CN(CC(=O)Nc3ccc(N4CCOCC4)cc3)[C@H](c3ccccc3)[C@H]1CC[NH2+]C2 ZINC000257286352 570134548 /nfs/dbraw/zinc/13/45/48/570134548.db2.gz PLGFUWHNXJHNNS-ZRJLEYOISA-N 1 0 477.609 2.003 40 0 JEABRO CC(=O)N(C)[C@H]1CC2(CCN(C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)CC2)OC[C@]1(C)O ZINC000257287708 570135020 /nfs/dbraw/zinc/13/50/20/570135020.db2.gz PRESOYBHZIDYGR-ZCYQVOJMSA-N 1 0 473.614 2.154 40 0 JEABRO COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1CC[C@@](O)(C[NH+]2CCC(NC(C)=O)CC2)C1 ZINC000257292153 570136054 /nfs/dbraw/zinc/13/60/54/570136054.db2.gz QKFQVOYGRMSGKE-HHHXNRCGSA-N 1 0 484.641 2.261 40 0 JEABRO CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@H]2CCCCN2C(=O)CN(C)C2CC[NH+](C)CC2)n1 ZINC000257299337 570138204 /nfs/dbraw/zinc/13/82/04/570138204.db2.gz RPPWCIUQHNDPHJ-HSZRJFAPSA-N 1 0 493.656 2.388 40 0 JEABRO COc1cccc(N2CCC(O)(C[N@@H+]3[C@H](C(=O)N(C)C)C[C@H](NC(C)=O)[C@@H]3c3ccccc3)CC2)c1 ZINC000257328180 570146937 /nfs/dbraw/zinc/14/69/37/570146937.db2.gz XEMTXPBMMUGPMU-GSDHBNRESA-N 1 0 494.636 2.435 40 0 JEABRO CC(=O)N1CCN(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257339157 570150087 /nfs/dbraw/zinc/15/00/87/570150087.db2.gz ZAKXEQIPZZQFRN-GOSISDBHSA-N 1 0 472.549 2.366 40 0 JEABRO O=C(COc1ccc(C[N@H+]2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1)N1CCCC1 ZINC000257343347 570151379 /nfs/dbraw/zinc/15/13/79/570151379.db2.gz ZSNNQFASBAXTPX-NDEPHWFRSA-N 1 0 478.637 2.447 40 0 JEABRO O=C(NCC[NH+]1CCCCC1)c1cn2c(nc1=O)C1(CC2)CCN(C(=O)c2ccccc2)CC1 ZINC000306135489 570178360 /nfs/dbraw/zinc/17/83/60/570178360.db2.gz OSPNHRXGEOXPKZ-UHFFFAOYSA-N 1 0 463.582 2.037 40 0 JEABRO [NH2+]=C(Nc1ccc2c(c1)OCCO2)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[nH]1 ZINC000009938536 195028540 /nfs/dbraw/zinc/02/85/40/195028540.db2.gz OKOKEJWIOVPCPJ-UHFFFAOYSA-N 1 0 477.510 2.268 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@@H]1c1ccc(F)cc1 ZINC000020674803 195199566 /nfs/dbraw/zinc/19/95/66/195199566.db2.gz RUVRAOZXMFMSOZ-NHCUHLMSSA-N 1 0 454.502 2.363 40 0 JEABRO COC(=O)c1cc(C)sc1N1C(=O)[C@H]2C[NH2+][C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O ZINC000102801015 130310183 /nfs/dbraw/zinc/31/01/83/130310183.db2.gz KSVQAJLAFJINBI-GZNWPSJOSA-N 1 0 490.335 2.162 40 0 JEABRO CC[NH+](CC)CCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](CC(C)C)C(=O)NCc1ccccc1 ZINC000006511783 520639688 /nfs/dbraw/zinc/63/96/88/520639688.db2.gz LKYZNQYHIKKWJM-SFHVURJKSA-N 1 0 488.658 2.339 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817762 521279654 /nfs/dbraw/zinc/27/96/54/521279654.db2.gz ZBKGDTIHDXHAOC-DHIUTWEWSA-N 1 0 480.565 2.228 40 0 JEABRO COc1cccc2c1cc1c(=O)n(CC(=O)NCCCN3CC[NH+](C4CCCCC4)CC3)nc(C)n12 ZINC000020384573 524251849 /nfs/dbraw/zinc/25/18/49/524251849.db2.gz GGQLULSDLKBNMS-UHFFFAOYSA-N 1 0 494.640 2.423 40 0 JEABRO Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)NCCCN3CCOCC3)cc12 ZINC000006321781 554531171 /nfs/dbraw/zinc/53/11/71/554531171.db2.gz MWRIBOIIHOASRV-UHFFFAOYSA-N 1 0 459.660 2.105 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccccc2)c2cc3ccc(OC)cc3[nH]c2=O)CC1 ZINC000019940407 555558439 /nfs/dbraw/zinc/55/84/39/555558439.db2.gz ZDNUXTGBKNRZRH-QHCPKHFHSA-N 1 0 459.554 2.298 40 0 JEABRO CCOc1ccc(N(CC(=O)NCCC[NH+](C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000013671038 555562483 /nfs/dbraw/zinc/56/24/83/555562483.db2.gz FRELCYJABPYCEH-UHFFFAOYSA-N 1 0 479.599 2.366 40 0 JEABRO CCC[NH+]1CCN([C@H](c2nnnn2C(C)(C)C)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000019973371 555575782 /nfs/dbraw/zinc/57/57/82/555575782.db2.gz IYDJWXARYBWKNH-FQEVSTJZSA-N 1 0 453.547 2.115 40 0 JEABRO COCCn1nnnc1C1(N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@@H]2CCCO2)CC[NH+](C)CC1 ZINC000020142535 555663582 /nfs/dbraw/zinc/66/35/82/555663582.db2.gz AAJNTGYUCARMSA-QFIPXVFZSA-N 1 0 495.628 2.072 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1ccc(O)c(OCC)c1 ZINC000010342448 555694254 /nfs/dbraw/zinc/69/42/54/555694254.db2.gz UCAOBXHWYCYISH-GOTSBHOMSA-N 1 0 496.564 2.328 40 0 JEABRO CCOc1ccc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000022829527 555955976 /nfs/dbraw/zinc/95/59/76/555955976.db2.gz VLIPVWJTNLXUFX-UHFFFAOYSA-N 1 0 488.654 2.343 40 0 JEABRO Cn1c(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2ccccc2)[N@@H+]3C)nc2ccccc21 ZINC000022920946 555974630 /nfs/dbraw/zinc/97/46/30/555974630.db2.gz NGFPAQFPDNCHEG-CLLDFNAGSA-N 1 0 474.609 2.043 40 0 biogenic,in-vitro JEABRO CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2ccc(F)cc2)cc1 ZINC000022934622 555987025 /nfs/dbraw/zinc/98/70/25/555987025.db2.gz TUFXKBQEAZFJAN-UHFFFAOYSA-N 1 0 492.617 2.173 40 0 JEABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2cccc(Cl)c2)cc1 ZINC000022934774 555987491 /nfs/dbraw/zinc/98/74/91/555987491.db2.gz CCIPCHMQABOHJO-UHFFFAOYSA-N 1 0 495.045 2.298 40 0 JEABRO Cc1ccccc1CN(c1ccc(C(=O)NCCCN2CC[NH+](C)CC2)cc1)S(C)(=O)=O ZINC000022934968 555987907 /nfs/dbraw/zinc/98/79/07/555987907.db2.gz FVJNYTQLATVJBD-UHFFFAOYSA-N 1 0 458.628 2.329 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2C(C)(C)CC)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000019499594 556349373 /nfs/dbraw/zinc/34/93/73/556349373.db2.gz NQCOQWGNCDPUKN-FQEVSTJZSA-N 1 0 453.547 2.115 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2C[C@H]2CCCO2)c2cc3cc(C)c(C)cc3[nH]c2=O)CC1 ZINC000019527919 556351639 /nfs/dbraw/zinc/35/16/39/556351639.db2.gz ODEDQNGESUWCPV-KNQAVFIVSA-N 1 0 451.575 2.037 40 0 JEABRO COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(OCC(C)=O)c3c2CCC(=O)N3)cc1OC ZINC000031297724 556395580 /nfs/dbraw/zinc/39/55/80/556395580.db2.gz IXJJPGSXJXQFGI-SFHVURJKSA-N 1 0 472.538 2.128 40 0 in-man JEABRO COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2ccc(F)cc2)[N@@H+]3C)cc1 ZINC000035442405 560079405 /nfs/dbraw/zinc/07/94/05/560079405.db2.gz SSUUUUJYIFASKJ-PWWKTKHKSA-N 1 0 468.573 2.304 40 0 biogenic,in-vitro JEABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)COc2ccccc2C)c1 ZINC000057313146 569596467 /nfs/dbraw/zinc/59/64/67/569596467.db2.gz BLULMOQEQORNDK-UHFFFAOYSA-N 1 0 456.568 2.425 40 0 JEABRO CNC(=O)CN1CC2(CC[NH+](Cc3ccc(C)s3)CC2)COc2ccccc2S1(=O)=O ZINC000096037195 569732373 /nfs/dbraw/zinc/73/23/73/569732373.db2.gz XBPZYEWTKPXFQZ-UHFFFAOYSA-N 1 0 463.625 2.468 40 0 JEABRO NS(=O)(=O)c1ccc(CC[NH2+][C@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1 ZINC000104873932 569846679 /nfs/dbraw/zinc/84/66/79/569846679.db2.gz PPHVRRBSQHOIOF-INIZCTEOSA-N 1 0 475.876 2.470 40 0 JEABRO Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000105344611 569852883 /nfs/dbraw/zinc/85/28/83/569852883.db2.gz IHFQYUPHFZQLSY-FRGLDDCUSA-N 1 0 457.889 2.089 40 0 JEABRO O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000224478157 569945729 /nfs/dbraw/zinc/94/57/29/569945729.db2.gz LKPHVSAETPZFFE-UHFFFAOYSA-N 1 0 487.622 2.115 40 0 JEABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 ZINC000224628584 569951395 /nfs/dbraw/zinc/95/13/95/569951395.db2.gz MOAPEPNTVIILCY-UHFFFAOYSA-N 1 0 457.596 2.374 40 0 JEABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCC1)c1ccc2c(c1)OCCO2 ZINC000224774592 569957054 /nfs/dbraw/zinc/95/70/54/569957054.db2.gz RCIWCKBJQIANAM-UHFFFAOYSA-N 1 0 459.568 2.136 40 0 JEABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1ccc2c(c1)OCO2 ZINC000224820825 569959154 /nfs/dbraw/zinc/95/91/54/569959154.db2.gz LWKNYFXLERPWLP-UHFFFAOYSA-N 1 0 459.568 2.484 40 0 JEABRO COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](C1CCOCC1)CC2=O ZINC000253394174 570095769 /nfs/dbraw/zinc/09/57/69/570095769.db2.gz AQTNZCGZFFUZEC-CJNRHSBSSA-N 1 0 485.625 2.234 40 0 JEABRO CC[NH+]1CCN(CCC(=O)N2CCC[C@H]2c2ccnc3c(C(=O)NC4CCCC4)cnn32)CC1 ZINC000257229232 570116824 /nfs/dbraw/zinc/11/68/24/570116824.db2.gz FXHHHTADTHCLRY-NRFANRHFSA-N 1 0 467.618 2.093 40 0 JEABRO COCCOc1cc(CN2CC[C@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)ccc1OC ZINC000257245875 570121917 /nfs/dbraw/zinc/12/19/17/570121917.db2.gz IRLJBZZDKOIGII-SANMLTNESA-N 1 0 455.599 2.479 40 0 JEABRO CC(C)[NH+]1CCN(CC(=O)N2CCC[C@@H]2c2ccnc3c(C(=O)NC4CCCC4)cnn32)CC1 ZINC000257247305 570122308 /nfs/dbraw/zinc/12/23/08/570122308.db2.gz IYJIPUQGTTWBKG-OAQYLSRUSA-N 1 0 467.618 2.091 40 0 JEABRO CC(C)(C)c1ccc(C[N@@H+]2CC[C@@H]3[C@H](C2)CCCCN3S(C)(=O)=O)c(OCC(N)=O)c1 ZINC000257250565 570123291 /nfs/dbraw/zinc/12/32/91/570123291.db2.gz JNALQRNZLQBEEG-FXAWDEMLSA-N 1 0 451.633 2.484 40 0 JEABRO C[N@H+](Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@@]1(O)CCCN(c2cnccn2)C1 ZINC000257254717 570124679 /nfs/dbraw/zinc/12/46/79/570124679.db2.gz KEJBKBWINFQJCR-VWLOTQADSA-N 1 0 453.587 2.331 40 0 JEABRO Cc1nc2cc(NC(=O)CN3CCN(S(C)(=O)=O)C[C@@H](COc4ccccc4)C3)ccc2n1C ZINC000257255346 570124817 /nfs/dbraw/zinc/12/48/17/570124817.db2.gz KHCNZKNKXVCYTO-IBGZPJMESA-N 1 0 485.610 2.093 40 0 JEABRO O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)N1C[C@H](O)[C@@H](n2c(=O)[nH]c(=O)c3ccccc32)C1 ZINC000257259754 570126270 /nfs/dbraw/zinc/12/62/70/570126270.db2.gz KZVPIUNTUUWNGP-GOTSBHOMSA-N 1 0 478.549 2.025 40 0 JEABRO CCc1nccn1CC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 ZINC000257264730 570127817 /nfs/dbraw/zinc/12/78/17/570127817.db2.gz LVUVRSNQVMSYPL-UGKGYDQZSA-N 1 0 471.577 2.045 40 0 JEABRO CC[NH+]1CCN(CC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCCCC3)C2)CC1 ZINC000257322888 570145345 /nfs/dbraw/zinc/14/53/45/570145345.db2.gz WHVNTKIUQDPGPD-UPVQGACJSA-N 1 0 456.631 2.323 40 0 JEABRO CN1CCC([N@H+]2C[C@H]3C[C@H](Cn4c3ccc(NS(=O)(=O)Cc3ccccc3)c4=O)C2)CC1 ZINC000003841434 194363575 /nfs/dbraw/zinc/36/35/75/194363575.db2.gz PHMTVIIOHQMIFD-VQTJNVASSA-N 1 0 456.612 2.304 40 0 biogenic,in-vitro JEABRO COC(=O)c1cc(C)sc1N1C(=O)[C@H]2C[NH2+][C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O ZINC000020623135 195190605 /nfs/dbraw/zinc/19/06/05/195190605.db2.gz KSVQAJLAFJINBI-YZIJFISFSA-N 1 0 490.335 2.162 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1ccc(F)cc1 ZINC000020674785 195199520 /nfs/dbraw/zinc/19/95/20/195199520.db2.gz PUYZVHGVWWLOOB-RTWAWAEBSA-N 1 0 454.502 2.363 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccc(O)c(OCC)c1 ZINC000020674842 195199880 /nfs/dbraw/zinc/19/98/80/195199880.db2.gz DVRYKBCLABYDNQ-XZOQPEGZSA-N 1 0 496.564 2.328 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@H]1c1ccc(O)c(OCC)c1 ZINC000020674833 195199904 /nfs/dbraw/zinc/19/99/04/195199904.db2.gz MJOKSEIGXORQOF-YADHBBJMSA-N 1 0 484.528 2.458 40 0 JEABRO Cn1cc(C[NH2+][C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4ccc(F)cc4)N3C2)c2ccccc21 ZINC000022936763 527223332 /nfs/dbraw/zinc/22/33/32/527223332.db2.gz WWAYTEOJYGTRDF-FBLLAGFSSA-N 1 0 477.584 2.445 40 0 biogenic,in-vitro JEABRO O[C@@H]1[C@@H](N2CCN(c3ccccc3)CC2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]Cc1ccc(OC(F)(F)F)cc1 ZINC000020463845 527679625 /nfs/dbraw/zinc/67/96/25/527679625.db2.gz BIRAPERYYOWFBF-FWKCKQQBSA-N 1 0 479.499 2.350 40 0 biogenic,in-vitro JEABRO COc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CN(C)Cc3ccccc3)nn2)cc1 ZINC000005398994 554490011 /nfs/dbraw/zinc/49/00/11/554490011.db2.gz UKAUGMQANYMWLM-CJRSTVEYSA-N 1 0 463.538 2.056 40 0 biogenic,in-vitro JEABRO Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006408084 554534253 /nfs/dbraw/zinc/53/42/53/554534253.db2.gz DKAOWBSNCFFOBQ-UHFFFAOYSA-N 1 0 459.660 2.187 40 0 JEABRO COC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(C)C ZINC000013424804 555399012 /nfs/dbraw/zinc/39/90/12/555399012.db2.gz DXQAJVWELUIFSB-MDNUFGMLSA-N 1 0 464.566 2.079 40 0 JEABRO CC[NH+]1CCN([C@@H](c2nnnn2C(C)(C)C)c2cc3cc(OC)c(OC)cc3[nH]c2=O)CC1 ZINC000019973361 555575884 /nfs/dbraw/zinc/57/58/84/555575884.db2.gz DZNFOQLMSCYBFR-HXUWFJFHSA-N 1 0 455.563 2.014 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3ccc(OC)cc3[nH]c2=O)CC1 ZINC000020080355 555629109 /nfs/dbraw/zinc/62/91/09/555629109.db2.gz BGXSAASUBQOOIA-QHCPKHFHSA-N 1 0 477.544 2.438 40 0 JEABRO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CC[N@@H+]2CCC[C@@H]2C1)OCCO3 ZINC000020084357 555631566 /nfs/dbraw/zinc/63/15/66/555631566.db2.gz IVFHQUJWUPNRMM-CJFMBICVSA-N 1 0 499.575 2.204 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000010157529 555638590 /nfs/dbraw/zinc/63/85/90/555638590.db2.gz TVQYKQYDZLMQHY-RTWAWAEBSA-N 1 0 454.502 2.363 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@@H]1c1ccc(O)c(OCC)c1 ZINC000010342449 555694167 /nfs/dbraw/zinc/69/41/67/555694167.db2.gz UCAOBXHWYCYISH-DHIUTWEWSA-N 1 0 496.564 2.328 40 0 JEABRO CC1CC[NH+](CCCNC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)CC1 ZINC000010540698 555724287 /nfs/dbraw/zinc/72/42/87/555724287.db2.gz AKIXXZMBHXAOEX-UHFFFAOYSA-N 1 0 493.411 2.295 40 0 JEABRO CC[C@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 ZINC000010544227 555726094 /nfs/dbraw/zinc/72/60/94/555726094.db2.gz KDJLRERSXAWFMK-SFHVURJKSA-N 1 0 453.605 2.101 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@@H]1c1ccc(OC)cc1 ZINC000022577304 555939056 /nfs/dbraw/zinc/93/90/56/555939056.db2.gz HKLXYKNDSISFSF-FGZHOGPDSA-N 1 0 466.538 2.232 40 0 JEABRO C[NH+]1CCN(CCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)CC1 ZINC000022829739 555955718 /nfs/dbraw/zinc/95/57/18/555955718.db2.gz QQXYUZGXXSNZNW-UHFFFAOYSA-N 1 0 471.838 2.167 40 0 JEABRO CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2ccc(C)cc2)cc1 ZINC000022829628 555955810 /nfs/dbraw/zinc/95/58/10/555955810.db2.gz GINSGJYFVMZSPB-UHFFFAOYSA-N 1 0 488.654 2.343 40 0 JEABRO C[NH+]1CCN(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)CC1 ZINC000022933861 555986534 /nfs/dbraw/zinc/98/65/34/555986534.db2.gz JTBGYNKDPOZHPI-UHFFFAOYSA-N 1 0 457.040 2.272 40 0 JEABRO CCOc1ccccc1N(CC(=O)NCCCN1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000022934743 555987351 /nfs/dbraw/zinc/98/73/51/555987351.db2.gz UTYZTZVLZYQLNG-UHFFFAOYSA-N 1 0 488.654 2.343 40 0 JEABRO COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H]([NH2+]Cc4cn(C)c5ccccc45)CN32)cc1 ZINC000022936784 555989888 /nfs/dbraw/zinc/98/98/88/555989888.db2.gz JCIBCCBRKHCWGQ-VRUMLPLGSA-N 1 0 489.620 2.314 40 0 biogenic,in-vitro JEABRO CCC[NH+]1CCN([C@@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000019503446 556350321 /nfs/dbraw/zinc/35/03/21/556350321.db2.gz YXNOKMAJAZHAPX-JOCHJYFZSA-N 1 0 465.558 2.475 40 0 JEABRO Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CC[N@@H+]4CCC[C@@H]4C3)c(=O)[nH]c2c1 ZINC000019569202 556355317 /nfs/dbraw/zinc/35/53/17/556355317.db2.gz SALFWCHEXNOMBM-MSYCTHLASA-N 1 0 463.586 2.180 40 0 JEABRO O=C(C[C@@H]1C[C@H]2O[C@H](C[NH2+]Cc3ccccc3C(F)(F)F)[C@@H](O)[C@H]2O1)N1CCC(F)(F)C1 ZINC000225518295 560042193 /nfs/dbraw/zinc/04/21/93/560042193.db2.gz WHCVUGGRDBVBME-ZLJHSHKTSA-N 1 0 464.431 2.339 40 0 biogenic,in-vitro JEABRO CC(=O)NCCNC(=O)[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1 ZINC000008299066 569589236 /nfs/dbraw/zinc/58/92/36/569589236.db2.gz FLEYSKUHZKVDEE-NNWRFLSQSA-N 1 0 452.603 2.205 40 0 biogenic,in-vitro JEABRO CNC(=O)CN1CC2(CC[NH+](Cc3ccc(OC)cc3)CC2)COc2ccccc2S1(=O)=O ZINC000096037197 569732355 /nfs/dbraw/zinc/73/23/55/569732355.db2.gz YEYZHZPGDSDIBV-UHFFFAOYSA-N 1 0 473.595 2.107 40 0 JEABRO CCOC(=O)CN1c2ccccc2[C@]2([NH2+][C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)C1=O ZINC000100158861 569754164 /nfs/dbraw/zinc/75/41/64/569754164.db2.gz WLSNEQRAVQHCFH-XNZYNNNKSA-N 1 0 493.585 2.322 40 0 JEABRO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]CC3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1 ZINC000100215157 569755590 /nfs/dbraw/zinc/75/55/90/569755590.db2.gz UBDZTINLFXBWPM-OAQYLSRUSA-N 1 0 465.554 2.408 40 0 JEABRO COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCC[NH+]1CCCCCC1 ZINC000223255560 569905079 /nfs/dbraw/zinc/90/50/79/569905079.db2.gz PITZOZSZEKLUFI-UHFFFAOYSA-N 1 0 467.632 2.031 40 0 JEABRO CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2)CC1 ZINC000224507330 569946678 /nfs/dbraw/zinc/94/66/78/569946678.db2.gz DPBAAQPBJUGNMH-UHFFFAOYSA-N 1 0 470.639 2.290 40 0 JEABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCC2)c1)c1ccc2c(c1)OCCO2 ZINC000224609547 569950587 /nfs/dbraw/zinc/95/05/87/569950587.db2.gz YBMRMDNFWUPVMF-UHFFFAOYSA-N 1 0 459.568 2.136 40 0 JEABRO CCCn1c(=O)oc2cc(NC(=O)CN3C[C@H](O)[C@@H]([N@H+](C)Cc4ccc(F)cc4)C3)ccc21 ZINC000257201560 570108201 /nfs/dbraw/zinc/10/82/01/570108201.db2.gz AIDRGPJFHPZOLF-SFTDATJTSA-N 1 0 456.518 2.259 40 0 JEABRO Cc1cc(N2CCC[C@](O)(CNC(=O)C3(Cc4ccccc4F)CC[NH+](C)CC3)C2)ncn1 ZINC000257201805 570108357 /nfs/dbraw/zinc/10/83/57/570108357.db2.gz AJCLDIFCRJWDHL-VWLOTQADSA-N 1 0 455.578 2.326 40 0 JEABRO COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H]4CCCN4C(=O)[C@@H](C)[NH3+])CC[C@H]3O[C@@H]21 ZINC000257204714 570109244 /nfs/dbraw/zinc/10/92/44/570109244.db2.gz AVZBFOWDMLMOBQ-KEFDPSNVSA-N 1 0 471.598 2.499 40 0 JEABRO COc1ccc(C[N@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2cn[nH]c2)cc1 ZINC000257218096 570113597 /nfs/dbraw/zinc/11/35/97/570113597.db2.gz DBWRSHLAZWEWQS-LUKWVAJMSA-N 1 0 454.502 2.369 40 0 JEABRO C[NH+](C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)c3ccc(=O)[nH]c3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O ZINC000257238817 570119885 /nfs/dbraw/zinc/11/98/85/570119885.db2.gz HMQZPVMRGIFUDM-PTHIRKNYSA-N 1 0 469.582 2.055 40 0 JEABRO COc1ccc(C[N@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2ccnnc2)cc1 ZINC000257280873 570133001 /nfs/dbraw/zinc/13/30/01/570133001.db2.gz OMTNMQZAZNRPHY-LWSSLDFYSA-N 1 0 466.513 2.436 40 0 JEABRO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cccc(OCCN4CCCC4=O)c3)CCN2C)c1 ZINC000257282434 570133358 /nfs/dbraw/zinc/13/33/58/570133358.db2.gz OTTPFNMMHMHPAA-QHCPKHFHSA-N 1 0 464.566 2.176 40 0 JEABRO COc1ccc(C[N@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2ccn[nH]2)cc1 ZINC000257318546 570144041 /nfs/dbraw/zinc/14/40/41/570144041.db2.gz VOJCKLPXJSLGQK-LUKWVAJMSA-N 1 0 454.502 2.369 40 0 JEABRO C[NH+](C)[C@@H]1C[C@@H](C(N)=O)N(C(=O)CN2c3cc(C(C)(C)C)ccc3OCC2=O)[C@H]1c1ccccc1 ZINC000257333990 570148745 /nfs/dbraw/zinc/14/87/45/570148745.db2.gz YEARNQVNWSXCET-CZSZKKDXSA-N 1 0 478.593 2.467 40 0 JEABRO Cc1cc(C)n(-c2ccc(=O)n(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@@H]56)[C@@H]43)n2)n1 ZINC000263586705 570171836 /nfs/dbraw/zinc/17/18/36/570171836.db2.gz XBHLQNASQHHHMR-IMIIHFCZSA-N 1 0 462.598 2.467 40 0 JEABRO CS(=O)(=O)N1CCC[C@@H](c2nc(C(=O)N3CCC([NH+]4CCCC4)CC3)c3ccccn32)C1 ZINC000306143931 570178752 /nfs/dbraw/zinc/17/87/52/570178752.db2.gz YRAPJVIPDMWLGM-GOSISDBHSA-N 1 0 459.616 2.174 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1ccc(F)cc1 ZINC000020674812 195199413 /nfs/dbraw/zinc/19/94/13/195199413.db2.gz RUVRAOZXMFMSOZ-SFTDATJTSA-N 1 0 454.502 2.363 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1ccc(C)cc1 ZINC000020674646 195199447 /nfs/dbraw/zinc/19/94/47/195199447.db2.gz KJSNGIAZEOCWAG-DHIUTWEWSA-N 1 0 478.549 2.248 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1ccc(O)c(OCC)c1 ZINC000020674848 195199746 /nfs/dbraw/zinc/19/97/46/195199746.db2.gz DVRYKBCLABYDNQ-GOTSBHOMSA-N 1 0 496.564 2.328 40 0 JEABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1cccc(C)c1 ZINC000020801378 195226731 /nfs/dbraw/zinc/22/67/31/195226731.db2.gz VODDFLBOUKFMBN-PKTZIBPZSA-N 1 0 478.549 2.248 40 0 JEABRO COC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]([NH3+])Cc1ccccc1)C(C)C ZINC000057599291 195352312 /nfs/dbraw/zinc/35/23/12/195352312.db2.gz DXQAJVWELUIFSB-YMPZKCBVSA-N 1 0 464.566 2.079 40 0 JEABRO COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CC[NH+](CC4CCOCC4)CC3)O2)c1 ZINC000096036672 129955532 /nfs/dbraw/zinc/95/55/32/129955532.db2.gz SLWREORTRAYPCD-QFIPXVFZSA-N 1 0 454.571 2.325 40 0 JEABRO CC(C)CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1 ZINC000009290987 519654286 /nfs/dbraw/zinc/65/42/86/519654286.db2.gz MMGXSROTWLNEGX-UHFFFAOYSA-N 1 0 462.957 2.432 40 0 JEABRO C[N@H+](CCc1ccccc1)[C@H]1[C@@H](CNC(=O)c2ccc(C(F)(F)F)cc2)O[C@@H](CO)[C@H]1O ZINC000020465767 522956076 /nfs/dbraw/zinc/95/60/76/522956076.db2.gz HEKDZTNDYQIFRD-IVAOSVALSA-N 1 0 452.473 2.099 40 0 biogenic,in-vitro JEABRO Cc1cc(C)c2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CC[N@@H+]4CCC[C@@H]4C3)c(=O)[nH]c2c1 ZINC000022797045 524351830 /nfs/dbraw/zinc/35/18/30/524351830.db2.gz SALFWCHEXNOMBM-DNVFCKCGSA-N 1 0 463.586 2.180 40 0 JEABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NC[C@H]1CCCO1 ZINC000006193404 554517629 /nfs/dbraw/zinc/51/76/29/554517629.db2.gz QIBDLBKXVLEFDY-GOSISDBHSA-N 1 0 460.600 2.454 40 0 JEABRO C[NH+](C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NC[C@H]1CCCO1 ZINC000006198457 554519467 /nfs/dbraw/zinc/51/94/67/554519467.db2.gz YPDCZDKNTHRHIY-GOSISDBHSA-N 1 0 460.600 2.107 40 0 JEABRO Cc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1 ZINC000006301290 554529898 /nfs/dbraw/zinc/52/98/98/554529898.db2.gz UZXADZZLBVFJDE-UHFFFAOYSA-N 1 0 473.687 2.495 40 0 JEABRO CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NC(=O)COc5ccccc5)c43)C2)CC1 ZINC000008300414 554565905 /nfs/dbraw/zinc/56/59/05/554565905.db2.gz LSJTVIDTZBAISZ-VQTJNVASSA-N 1 0 464.566 2.296 40 0 biogenic,in-vitro JEABRO O=C(NCCC[NH+]1CCCC1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000013649854 555554071 /nfs/dbraw/zinc/55/40/71/555554071.db2.gz WVVNMDKPFKOILM-UHFFFAOYSA-N 1 0 470.639 2.409 40 0 JEABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3ccc(OC)cc3[nH]c2=O)CC1 ZINC000020080358 555629160 /nfs/dbraw/zinc/62/91/60/555629160.db2.gz BGXSAASUBQOOIA-HSZRJFAPSA-N 1 0 477.544 2.438 40 0 JEABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000020080995 555629767 /nfs/dbraw/zinc/62/97/67/555629767.db2.gz AIKWBNBWOTYWKU-HSZRJFAPSA-N 1 0 473.537 2.019 40 0 JEABRO COc1cc(C[NH2+]CCCSc2nnnn2C)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108432 555875323 /nfs/dbraw/zinc/87/53/23/555875323.db2.gz KCEJUQATKQINBI-UHFFFAOYSA-N 1 0 481.586 2.354 40 0 JEABRO COc1ccc(Cl)cc1N(CC(=O)NCCCN1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1 ZINC000022829464 555955432 /nfs/dbraw/zinc/95/54/32/555955432.db2.gz RWYOJRABGRKJCW-UHFFFAOYSA-N 1 0 495.045 2.298 40 0 JEABRO Cn1c(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2ccc(F)cc2)[N@@H+]3C)nc2ccccc21 ZINC000022920916 555974783 /nfs/dbraw/zinc/97/47/83/555974783.db2.gz IZVRBOABEHSTGV-CLLDFNAGSA-N 1 0 492.599 2.182 40 0 biogenic,in-vitro JEABRO C[N@@H+]1[C@@H]2CCN(Cc3ccc(F)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1ccc(F)cc1 ZINC000022922817 555975903 /nfs/dbraw/zinc/97/59/03/555975903.db2.gz FJIBZXPNPJXLMA-ZDXQCDESSA-N 1 0 456.537 2.435 40 0 biogenic,in-vitro JEABRO CC[NH+]1CCN([C@@H](c2nnnn2C2CCCC2)c2cc3cc(OC)c(OC)cc3[nH]c2=O)CC1 ZINC000019527920 556351354 /nfs/dbraw/zinc/35/13/54/556351354.db2.gz LMXOWXFZWFWYNK-JOCHJYFZSA-N 1 0 467.574 2.374 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc(C)c(C)cc3[nH]c2=O)CC1 ZINC000019527917 556351541 /nfs/dbraw/zinc/35/15/41/556351541.db2.gz ODEDQNGESUWCPV-UGKGYDQZSA-N 1 0 451.575 2.037 40 0 JEABRO CC[NH+]1CCN([C@H](c2nnnn2C2CCCCC2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000019527955 556351915 /nfs/dbraw/zinc/35/19/15/556351915.db2.gz XBIKWMFDBXVVME-QFIPXVFZSA-N 1 0 465.558 2.475 40 0 JEABRO O=C(C[C@@H]1C[C@H]2O[C@H](C[NH2+]Cc3ccccc3OC(F)(F)F)[C@@H](O)[C@H]2O1)N1CCC(F)(F)C1 ZINC000225518353 560042168 /nfs/dbraw/zinc/04/21/68/560042168.db2.gz JQVBYFWNEOFXHP-ZLJHSHKTSA-N 1 0 480.430 2.218 40 0 biogenic,in-vitro JEABRO Cn1cc(C[N@@H+]2C[C@@H]3CN(Cc4ccc(F)cc4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056193 569732522 /nfs/dbraw/zinc/73/25/22/569732522.db2.gz SNBVHLGXKFOFAI-DHLKQENFSA-N 1 0 455.578 2.132 40 0 JEABRO CSCC[C@@H]1[NH2+][C@]2(c3ccccc3N(C)C2=O)[C@@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@@H]21 ZINC000100146597 569753900 /nfs/dbraw/zinc/75/39/00/569753900.db2.gz DEFJFUFALZXFTQ-BINBFKAUSA-N 1 0 478.574 2.347 40 0 JEABRO CCOc1cc(C[NH2+]C(C)(C)CO)c(Br)c(Br)c1OCC(N)=O ZINC000036612917 569777919 /nfs/dbraw/zinc/77/79/19/569777919.db2.gz ODMGUDBWUCJOJB-UHFFFAOYSA-N 1 0 454.159 2.335 40 0 JEABRO CCOC(=O)C[C@@]12C(=O)NCC[N@H+]1[C@@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000101452047 569797701 /nfs/dbraw/zinc/79/77/01/569797701.db2.gz XMLXGBKNGMFWHC-NBCVKUGOSA-N 1 0 475.545 2.288 40 0 JEABRO CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@H]2CCC[N@H+](Cc3ccc(F)cc3)C2)cc1 ZINC000224261317 569938447 /nfs/dbraw/zinc/93/84/47/569938447.db2.gz DUYQUDAUYSABCN-IBGZPJMESA-N 1 0 463.575 2.483 40 0 JEABRO COc1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(C)(=O)=O)c(OC)c1 ZINC000224765452 569956691 /nfs/dbraw/zinc/95/66/91/569956691.db2.gz VNPAFGFZRRCVAY-UHFFFAOYSA-N 1 0 461.584 2.382 40 0 JEABRO O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 ZINC000224792929 569957863 /nfs/dbraw/zinc/95/78/63/569957863.db2.gz LXKDCWUZJLVFEC-UHFFFAOYSA-N 1 0 457.596 2.374 40 0 JEABRO CC(C)[C@H](C(=O)N[C@H](Cc1ccccc1)C[C@H](O)[C@@H]([NH3+])Cc1ccccc1)N1CCCNC1=O ZINC000255995347 570106689 /nfs/dbraw/zinc/10/66/89/570106689.db2.gz PSXHIAOZPOGORP-WSOYEBOPSA-N 1 0 466.626 2.475 40 0 JEABRO Cc1cc(N2CCC[C@@](O)(CNC(=O)C3(Cc4ccccc4F)CC[NH+](C)CC3)C2)ncn1 ZINC000257201804 570108325 /nfs/dbraw/zinc/10/83/25/570108325.db2.gz AJCLDIFCRJWDHL-RUZDIDTESA-N 1 0 455.578 2.326 40 0 JEABRO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccccc3OCCN3CCCC3=O)CCN2C)c1 ZINC000257203212 570108822 /nfs/dbraw/zinc/10/88/22/570108822.db2.gz APCBQBLBTPMDML-JOCHJYFZSA-N 1 0 464.566 2.176 40 0 JEABRO CN(C(=O)c1ccc(OCC[NH+]2CCCC2)cc1)[C@H]1CCCC[C@@H](n2cnc3c2ncnc3N)[C@@H]1O ZINC000257233741 570118080 /nfs/dbraw/zinc/11/80/80/570118080.db2.gz GQNNFTPHMPJRBQ-QZNHQXDQSA-N 1 0 493.612 2.500 40 0 JEABRO Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)C2)ncn1 ZINC000257239864 570120273 /nfs/dbraw/zinc/12/02/73/570120273.db2.gz HRDFBMVPIKUHJX-RUZDIDTESA-N 1 0 453.587 2.363 40 0 JEABRO Cc1cncc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c1 ZINC000257270538 570129698 /nfs/dbraw/zinc/12/96/98/570129698.db2.gz MURCIAPZHDAGQV-RUZDIDTESA-N 1 0 456.562 2.343 40 0 JEABRO Cc1cc(N2CC[C@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C2)ncn1 ZINC000257270690 570129902 /nfs/dbraw/zinc/12/99/02/570129902.db2.gz MVGOMNAGPIPLKB-VWLOTQADSA-N 1 0 453.587 2.363 40 0 JEABRO CC(=O)N1CC[N@H+](Cc2ccnc(N3CCOCC3)n2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257273681 570130729 /nfs/dbraw/zinc/13/07/29/570130729.db2.gz NHRGMGIPAPCSNO-OAQYLSRUSA-N 1 0 460.582 2.384 40 0 JEABRO CN(C(=O)c1cccc(OCC[NH+]2CCCC2)c1)[C@@H]1CCC[C@@H](n2cnc3c2ncnc3N)[C@@H]1O ZINC000257285775 570134300 /nfs/dbraw/zinc/13/43/00/570134300.db2.gz PIUZIUUWZWQILU-KCZVDYSFSA-N 1 0 479.585 2.110 40 0 JEABRO C[NH+](C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)c3ccncc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O ZINC000257285570 570134305 /nfs/dbraw/zinc/13/43/05/570134305.db2.gz PHUUJANDRIFIHS-SIVATIIPSA-N 1 0 453.583 2.349 40 0 JEABRO O=C1CCCN1CCOc1ccc(C[N@H+]2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257307373 570140587 /nfs/dbraw/zinc/14/05/87/570140587.db2.gz SYIOBKXTPGWMEC-NDEPHWFRSA-N 1 0 478.637 2.447 40 0 JEABRO CNc1cc(N2CCC[C@](O)(C[NH2+]Cc3ccc(OCCCN4CCCC4=O)cc3)C2)ncn1 ZINC000257313954 570142741 /nfs/dbraw/zinc/14/27/41/570142741.db2.gz UUVFFNPGUBSZRF-VWLOTQADSA-N 1 0 468.602 2.031 40 0 JEABRO