smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)[NH+]2CCC(O)CC2)cc1 ZINC000057589629 195351514 /nfs/dbraw/zinc/35/15/14/195351514.db2.gz VJGBLRHOBFQMSR-HSZRJFAPSA-N 1 2 460.538 2.426 40 0 JEABLO CCS(=O)(=O)N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc2c(c1)OCCO2 ZINC000020482493 521659186 /nfs/dbraw/zinc/65/91/86/521659186.db2.gz QVOROIJAIQIQPS-UHFFFAOYSA-N 1 2 456.524 2.116 40 0 JEABLO COC(=O)c1cccc(NC(=O)C[NH+]2CCC(NC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1 ZINC000004388873 522225180 /nfs/dbraw/zinc/22/51/80/522225180.db2.gz VMFYOGVBCVFXGH-UHFFFAOYSA-N 1 2 485.537 2.332 40 0 JEABLO COc1ccc(CC(=O)NC2CC[NH+](CC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1OC ZINC000004411303 523899068 /nfs/dbraw/zinc/89/90/68/523899068.db2.gz IUQIEDPEDNTNAP-UHFFFAOYSA-N 1 2 469.538 2.237 40 0 JEABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)[NH+]2CCCC2)cc1 ZINC000006239857 524268902 /nfs/dbraw/zinc/26/89/02/524268902.db2.gz XSWBMUVTBLOYLF-QFIPXVFZSA-N 1 2 460.494 2.485 40 0 JEABLO COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000016187585 524326124 /nfs/dbraw/zinc/32/61/24/524326124.db2.gz YMNIOQFLWIYJCN-RMKNXTFCSA-N 1 2 461.559 2.312 40 0 JEABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020467144 526052282 /nfs/dbraw/zinc/05/22/82/526052282.db2.gz JIQXDSNNDLXCEN-HFVUWPSASA-N 1 2 486.657 2.088 40 0 biogenic,in-vitro JEABLO COc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2c1 ZINC000000879694 553816122 /nfs/dbraw/zinc/81/61/22/553816122.db2.gz TZFRJLXESHDAQJ-UHFFFAOYSA-N 1 2 456.568 2.339 40 0 JEABLO COc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1OC ZINC000000895476 553831941 /nfs/dbraw/zinc/83/19/41/553831941.db2.gz BTWQAQLTMHLTBM-UHFFFAOYSA-N 1 2 486.594 2.347 40 0 JEABLO CCOC(=O)Cn1nnnc1C[N@H+](CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000000927679 553864578 /nfs/dbraw/zinc/86/45/78/553864578.db2.gz XNLCLOXKFQIMEA-UHFFFAOYSA-N 1 2 476.537 2.331 40 0 JEABLO CCOC(=O)Cn1nnnc1C[N@@H+](CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000000927679 553864581 /nfs/dbraw/zinc/86/45/81/553864581.db2.gz XNLCLOXKFQIMEA-UHFFFAOYSA-N 1 2 476.537 2.331 40 0 JEABLO CCOC(=O)CNC(=O)CNC(=O)C[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000004958399 554483861 /nfs/dbraw/zinc/48/38/61/554483861.db2.gz KYNQBWHMIZXOQE-UHFFFAOYSA-N 1 2 459.546 2.364 40 0 JEABLO CC(C)[C@@H](c1nnnn1C(C)(C)C)[N@H+](CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498789 555424857 /nfs/dbraw/zinc/42/48/57/555424857.db2.gz XDRNUGAIADGNSU-FQEVSTJZSA-N 1 2 456.547 2.232 40 0 JEABLO CC(C)[C@@H](c1nnnn1C(C)(C)C)[N@@H+](CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498789 555424860 /nfs/dbraw/zinc/42/48/60/555424860.db2.gz XDRNUGAIADGNSU-FQEVSTJZSA-N 1 2 456.547 2.232 40 0 JEABLO COCCn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 ZINC000013498815 555425228 /nfs/dbraw/zinc/42/52/28/555425228.db2.gz FZEOVGWFIBJPOW-CVDCTZTESA-N 1 2 498.584 2.311 40 0 JEABLO COCCn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 ZINC000013498815 555425229 /nfs/dbraw/zinc/42/52/29/555425229.db2.gz FZEOVGWFIBJPOW-CVDCTZTESA-N 1 2 498.584 2.311 40 0 JEABLO CCC[C@H](c1nnnn1CC(=O)OCC)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501050 555446759 /nfs/dbraw/zinc/44/67/59/555446759.db2.gz HHDZHNIBBMFRFM-HXUWFJFHSA-N 1 2 470.574 2.420 40 0 JEABLO CCC[C@H](c1nnnn1CC(=O)OCC)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501050 555446763 /nfs/dbraw/zinc/44/67/63/555446763.db2.gz HHDZHNIBBMFRFM-HXUWFJFHSA-N 1 2 470.574 2.420 40 0 JEABLO CCCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000019941018 555559831 /nfs/dbraw/zinc/55/98/31/555559831.db2.gz OQHQVSFHUYQRMD-UHFFFAOYSA-N 1 2 462.616 2.354 40 0 JEABLO COc1cc(NC(=O)[C@H]2CC(=O)Nc3[nH+]c(N4CCCCC4)nc(N)c32)cc(OC)c1OC ZINC000019974068 555576323 /nfs/dbraw/zinc/57/63/23/555576323.db2.gz DSIXAMLILUVWPD-ZDUSSCGKSA-N 1 2 456.503 2.139 40 0 JEABLO CCOC(=O)c1c(NC(=O)CN2CCN(C=O)CC2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000014162776 555716920 /nfs/dbraw/zinc/71/69/20/555716920.db2.gz WINYMHXQKNWWSM-UHFFFAOYSA-N 1 2 470.595 2.196 40 0 JEABLO CCOC(=O)c1c(NC(=O)CN2CCN(C=O)CC2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000014162776 555716923 /nfs/dbraw/zinc/71/69/23/555716923.db2.gz WINYMHXQKNWWSM-UHFFFAOYSA-N 1 2 470.595 2.196 40 0 JEABLO CC1(C)C[C@H](NC(=O)c2cccnc2)[C@@]2(CCC(=O)NCC[NH+]3CCOCC3)CC[C@](C)(O)C[C@@H]12 ZINC000012531516 556001508 /nfs/dbraw/zinc/00/15/08/556001508.db2.gz NZOACXYBXAXZEW-XQVMISGQSA-N 1 2 486.657 2.376 40 0 biogenic,in-vitro JEABLO CCS(=O)(=O)N1C[C@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)Oc2ccccc21 ZINC000026112893 556244251 /nfs/dbraw/zinc/24/42/51/556244251.db2.gz XJCDBGUUSKVBQU-OXHGWOFKSA-N 1 2 455.580 2.461 40 0 JEABLO CC(C)[C@H]1Oc2ccccc2N(CC(=O)N(CC[NH+]2CCOCC2)Cc2ccncc2)C1=O ZINC000026416789 556253450 /nfs/dbraw/zinc/25/34/50/556253450.db2.gz ZRFJUKLAIDYQQU-XMMPIXPASA-N 1 2 452.555 2.193 40 0 JEABLO CCCc1c2nc(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)[nH]c(=O)c2nn1C ZINC000027215639 556275412 /nfs/dbraw/zinc/27/54/12/556275412.db2.gz AEHJOHLAUWUPQW-UHFFFAOYSA-N 1 2 474.587 2.023 40 0 in-vitro JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000019817859 556384569 /nfs/dbraw/zinc/38/45/69/556384569.db2.gz ZFLJKGSNCGBFPH-VXKWHMMOSA-N 1 2 466.538 2.232 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000019817913 556384608 /nfs/dbraw/zinc/38/46/08/556384608.db2.gz ZHDVTCDVDIZFOZ-VXKWHMMOSA-N 1 2 484.528 2.371 40 0 JEABLO Cc1cc(C)cc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000019821008 556391438 /nfs/dbraw/zinc/39/14/38/556391438.db2.gz PEGSQBUROJFMCT-QHCPKHFHSA-N 1 2 498.027 2.435 40 0 JEABLO COc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4[nH+]ccn4C)[C@@H]3CO)cc2)cc1OC ZINC000072321488 560076424 /nfs/dbraw/zinc/07/64/24/560076424.db2.gz VCHAEQIOCUZWRG-NTKDMRAZSA-N 1 2 480.521 2.151 40 0 biogenic,in-vitro JEABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000095202036 569721964 /nfs/dbraw/zinc/72/19/64/569721964.db2.gz PIDUMZQFJXFLIQ-IFMALSPDSA-N 1 2 470.574 2.428 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000095202036 569721966 /nfs/dbraw/zinc/72/19/66/569721966.db2.gz PIDUMZQFJXFLIQ-IFMALSPDSA-N 1 2 470.574 2.428 40 0 JEABLO C[NH+]1CCN(S(=O)(=O)c2ccc(-c3noc([C@H]4CCCN(C(=O)c5ccco5)C4)n3)cc2)CC1 ZINC000036351136 569771233 /nfs/dbraw/zinc/77/12/33/569771233.db2.gz KQQFKIGUYMGBFO-SFHVURJKSA-N 1 2 485.566 2.286 40 0 JEABLO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000036611295 569777512 /nfs/dbraw/zinc/77/75/12/569777512.db2.gz ZJAZNLKEDYBZKW-JTSKRJEESA-N 1 2 489.569 2.288 40 0 JEABLO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000036611295 569777513 /nfs/dbraw/zinc/77/75/13/569777513.db2.gz ZJAZNLKEDYBZKW-JTSKRJEESA-N 1 2 489.569 2.288 40 0 JEABLO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000036611295 569777514 /nfs/dbraw/zinc/77/75/14/569777514.db2.gz ZJAZNLKEDYBZKW-JTSKRJEESA-N 1 2 489.569 2.288 40 0 JEABLO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000036611295 569777515 /nfs/dbraw/zinc/77/75/15/569777515.db2.gz ZJAZNLKEDYBZKW-JTSKRJEESA-N 1 2 489.569 2.288 40 0 JEABLO CCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223265883 569905395 /nfs/dbraw/zinc/90/53/95/569905395.db2.gz WACIHBDWBZTHMM-XMMPIXPASA-N 1 2 453.583 2.494 40 0 JEABLO CS(=O)(=O)N(CCCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1F ZINC000223609258 569917788 /nfs/dbraw/zinc/91/77/88/569917788.db2.gz DAFJUPVYRYFBFJ-UHFFFAOYSA-N 1 2 477.558 2.445 40 0 JEABLO COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1OC ZINC000408597783 569967645 /nfs/dbraw/zinc/96/76/45/569967645.db2.gz YEDPACPWQIIMGW-QPGLYAHGSA-N 1 2 473.595 2.228 40 0 JEABLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2Cl)CC1 ZINC000225008896 569968963 /nfs/dbraw/zinc/96/89/63/569968963.db2.gz HKEKENGEOUYAQV-UHFFFAOYSA-N 1 2 479.002 2.365 40 0 JEABLO CCOc1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000408614438 569973935 /nfs/dbraw/zinc/97/39/35/569973935.db2.gz CGHWXFWMPPGQSY-UHFFFAOYSA-N 1 2 482.002 2.382 40 0 JEABLO O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCC[NH+]1CCOCC1 ZINC000408615140 569974475 /nfs/dbraw/zinc/97/44/75/569974475.db2.gz MLHZIGCEJWHHSI-UHFFFAOYSA-N 1 2 471.501 2.349 40 0 JEABLO COc1ccc(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2ccccc2)cc1OC ZINC000408615683 569974940 /nfs/dbraw/zinc/97/49/40/569974940.db2.gz CBWNXQXHLBUCQD-UHFFFAOYSA-N 1 2 458.540 2.302 40 0 JEABLO O=C(NCC[NH+]1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 ZINC000408616152 569975228 /nfs/dbraw/zinc/97/52/28/569975228.db2.gz WPLURRZFNZBAEY-KRWDZBQOSA-N 1 2 470.957 2.394 40 0 JEABLO CCOc1ccccc1N(CC(=O)NCC[NH+]1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000408616766 569975847 /nfs/dbraw/zinc/97/58/47/569975847.db2.gz BUSRTINPPKXBNO-UHFFFAOYSA-N 1 2 482.002 2.382 40 0 JEABLO Cc1cccc(CN(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000408622313 569978732 /nfs/dbraw/zinc/97/87/32/569978732.db2.gz PPNQXQBSVJKZIC-UHFFFAOYSA-N 1 2 466.003 2.288 40 0 JEABLO CCOc1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408623220 569979179 /nfs/dbraw/zinc/97/91/79/569979179.db2.gz DWGNOPWKTIJMTK-UHFFFAOYSA-N 1 2 461.584 2.037 40 0 JEABLO CCc1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000408626597 569980757 /nfs/dbraw/zinc/98/07/57/569980757.db2.gz ZTSZYFSZZIBCKJ-UHFFFAOYSA-N 1 2 475.611 2.210 40 0 JEABLO C[C@@H]1CCCN(c2cc(Sc3ncccn3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225904437 570026736 /nfs/dbraw/zinc/02/67/36/570026736.db2.gz VDZYTWXXBFCQBL-MRXNPFEDSA-N 1 2 474.660 2.273 40 0 JEABLO Cn1c2ccc(NC(=O)C[N@@H+]3C[C@H](OCc4ccccc4)[C@]4(CCCO4)C3)cc2n(C)c1=O ZINC000257260213 570126372 /nfs/dbraw/zinc/12/63/72/570126372.db2.gz LBUSXIJUJRURJA-DHLKQENFSA-N 1 2 450.539 2.266 40 0 JEABLO Cn1c2ccc(NC(=O)C[N@H+]3C[C@H](OCc4ccccc4)[C@]4(CCCO4)C3)cc2n(C)c1=O ZINC000257260213 570126374 /nfs/dbraw/zinc/12/63/74/570126374.db2.gz LBUSXIJUJRURJA-DHLKQENFSA-N 1 2 450.539 2.266 40 0 JEABLO CS(=O)(=O)N1CC[N@H+](Cc2ccnc(N3CCCCC3)n2)C[C@H](COc2ccccc2)C1 ZINC000257261593 570126896 /nfs/dbraw/zinc/12/68/96/570126896.db2.gz LIADLEZZBASLTE-FQEVSTJZSA-N 1 2 459.616 2.239 40 0 JEABLO CS(=O)(=O)N1CC[N@@H+](Cc2ccnc(N3CCCCC3)n2)C[C@H](COc2ccccc2)C1 ZINC000257261593 570126897 /nfs/dbraw/zinc/12/68/97/570126897.db2.gz LIADLEZZBASLTE-FQEVSTJZSA-N 1 2 459.616 2.239 40 0 JEABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 ZINC000257274839 570131087 /nfs/dbraw/zinc/13/10/87/570131087.db2.gz NMWDUDAPVSKSDF-HSZRJFAPSA-N 1 2 462.978 2.281 40 0 JEABLO Cc1nn(C)cc1C[N@H+]1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 ZINC000257274839 570131088 /nfs/dbraw/zinc/13/10/88/570131088.db2.gz NMWDUDAPVSKSDF-HSZRJFAPSA-N 1 2 462.978 2.281 40 0 JEABLO COc1cccc(C(=O)N2CC[N@H+](Cc3ccccc3)C[C@H]2C(N)=O)c1OCc1ccccn1 ZINC000257283309 570133711 /nfs/dbraw/zinc/13/37/11/570133711.db2.gz OXTCXTWTRXJABA-QFIPXVFZSA-N 1 2 460.534 2.481 40 0 JEABLO COc1cccc(C(=O)N2CC[N@@H+](Cc3ccccc3)C[C@H]2C(N)=O)c1OCc1ccccn1 ZINC000257283309 570133712 /nfs/dbraw/zinc/13/37/12/570133712.db2.gz OXTCXTWTRXJABA-QFIPXVFZSA-N 1 2 460.534 2.481 40 0 JEABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCOC[C@@H](Cc2cccn3nccc23)C1 ZINC000257309139 570140963 /nfs/dbraw/zinc/14/09/63/570140963.db2.gz TZSDEHXARBPMLD-NRFANRHFSA-N 1 2 464.566 2.377 40 0 JEABLO O=C(CCn1cc[nH+]c1)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1 ZINC000257323155 570145462 /nfs/dbraw/zinc/14/54/62/570145462.db2.gz WIYQUCGDOWDLMH-RXVVDRJESA-N 1 2 460.962 2.472 40 0 JEABLO Cc1sc2ncnc(NCCC(=O)N3CCC[C@]4(Cc5c([nH+]c(N)nc5N)O4)CC3)c2c1C ZINC000257333015 570148443 /nfs/dbraw/zinc/14/84/43/570148443.db2.gz XZRKUOKPBOSGFC-JOCHJYFZSA-N 1 2 468.587 2.451 40 0 JEABLO Cc1sc2ncnc(NCCC(=O)N3CCC[C@]4(Cc5c(nc(N)[nH+]c5N)O4)CC3)c2c1C ZINC000257333015 570148444 /nfs/dbraw/zinc/14/84/44/570148444.db2.gz XZRKUOKPBOSGFC-JOCHJYFZSA-N 1 2 468.587 2.451 40 0 JEABLO CC(=O)N1CC[N@H+](CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257339158 570150178 /nfs/dbraw/zinc/15/01/78/570150178.db2.gz ZAKXEQIPZZQFRN-SFHVURJKSA-N 1 2 472.549 2.366 40 0 JEABLO CC(=O)N1CC[N@@H+](CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257339158 570150179 /nfs/dbraw/zinc/15/01/79/570150179.db2.gz ZAKXEQIPZZQFRN-SFHVURJKSA-N 1 2 472.549 2.366 40 0 JEABLO CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000409197613 570164055 /nfs/dbraw/zinc/16/40/55/570164055.db2.gz KECJDRAJZBWDSU-UHFFFAOYSA-N 1 2 489.594 2.073 40 0 JEABLO CCCNS(=O)(=O)c1ccc(CCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000409253295 570186333 /nfs/dbraw/zinc/18/63/33/570186333.db2.gz BFXWSJSDKRHQOD-UHFFFAOYSA-N 1 2 473.595 2.381 40 0 JEABLO Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000408574220 570205334 /nfs/dbraw/zinc/20/53/34/570205334.db2.gz CVAITDILSLYMDA-OAQYLSRUSA-N 1 2 494.592 2.122 40 0 JEABLO Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCC[NH+]4CCOCC4)CC3=O)cc2)cc1C ZINC000408582456 570206968 /nfs/dbraw/zinc/20/69/68/570206968.db2.gz WPTFOZGFAHQADL-NRFANRHFSA-N 1 2 494.592 2.122 40 0 JEABLO CCOC(=O)Cn1nnnc1C[N@H+](CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000001375761 194110529 /nfs/dbraw/zinc/11/05/29/194110529.db2.gz HPOUJSZDQXBJPT-UHFFFAOYSA-N 1 2 490.520 2.051 40 0 JEABLO CCOC(=O)Cn1nnnc1C[N@@H+](CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000001375761 194110532 /nfs/dbraw/zinc/11/05/32/194110532.db2.gz HPOUJSZDQXBJPT-UHFFFAOYSA-N 1 2 490.520 2.051 40 0 JEABLO COc1cc(OC)cc(C(=O)NC2CC[NH+](Cc3nnnn3Cc3ccc(F)cc3)CC2)c1 ZINC000012644730 195073481 /nfs/dbraw/zinc/07/34/81/195073481.db2.gz DJHYSSRXYYDPCD-UHFFFAOYSA-N 1 2 454.506 2.272 40 0 JEABLO C[C@@H]1CCC[N@@H+]([C@@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000012713581 195096236 /nfs/dbraw/zinc/09/62/36/195096236.db2.gz MBAZTGAUPXLYDG-ULYRPOKDSA-N 1 2 466.542 2.286 40 0 JEABLO C[C@@H]1CCC[N@H+]([C@@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000012713581 195096240 /nfs/dbraw/zinc/09/62/40/195096240.db2.gz MBAZTGAUPXLYDG-ULYRPOKDSA-N 1 2 466.542 2.286 40 0 JEABLO Cc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000020638962 195192466 /nfs/dbraw/zinc/19/24/66/195192466.db2.gz WPKUNALCIPPDMC-QFIPXVFZSA-N 1 2 484.000 2.126 40 0 JEABLO CC1CC[NH+]([C@@H](c2nnnn2C[C@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000006148977 521033457 /nfs/dbraw/zinc/03/34/57/521033457.db2.gz ZVJVSEYJRFNHDP-VGOFRKELSA-N 1 2 466.542 2.286 40 0 JEABLO CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000036296005 523218023 /nfs/dbraw/zinc/21/80/23/523218023.db2.gz QGTSYVOLLFJHAH-UHFFFAOYSA-N 1 2 492.671 2.006 40 0 JEABLO COC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000004772416 523594908 /nfs/dbraw/zinc/59/49/08/523594908.db2.gz YSCJAZHVBGBAJL-RBUKOAKNSA-N 1 2 455.515 2.227 40 0 JEABLO COC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000004772416 523594919 /nfs/dbraw/zinc/59/49/19/523594919.db2.gz YSCJAZHVBGBAJL-RBUKOAKNSA-N 1 2 455.515 2.227 40 0 JEABLO O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccccc1 ZINC000020465468 526630158 /nfs/dbraw/zinc/63/01/58/526630158.db2.gz QPZTZRQDHSYXSA-CLAROIROSA-N 1 2 494.514 2.138 40 0 biogenic,in-vitro JEABLO Cc1cc2cc(CN(CC[NH+]3CCOCC3)Cc3nnnn3C(C)(C)C)c(=O)[nH]c2cc1C ZINC000000927089 553863910 /nfs/dbraw/zinc/86/39/10/553863910.db2.gz IUGVYBWXQMCOHW-UHFFFAOYSA-N 1 2 453.591 2.221 40 0 JEABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CCCCC1)OCCO3 ZINC000006445199 554539615 /nfs/dbraw/zinc/53/96/15/554539615.db2.gz CBCGIPGYZBYNEK-IERDGZPVSA-N 1 2 452.515 2.040 40 0 JEABLO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013501035 555446749 /nfs/dbraw/zinc/44/67/49/555446749.db2.gz XXUBXCHLLNLDEC-FQEVSTJZSA-N 1 2 456.547 2.112 40 0 JEABLO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013501035 555446751 /nfs/dbraw/zinc/44/67/51/555446751.db2.gz XXUBXCHLLNLDEC-FQEVSTJZSA-N 1 2 456.547 2.112 40 0 JEABLO CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000013633373 555543582 /nfs/dbraw/zinc/54/35/82/555543582.db2.gz OOOHZLPWPORPEK-UHFFFAOYSA-N 1 2 489.594 2.169 40 0 JEABLO CCc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000019961886 555572784 /nfs/dbraw/zinc/57/27/84/555572784.db2.gz QEYJHMXFWRXLCG-HSZRJFAPSA-N 1 2 498.027 2.380 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)Cc3nnnn3C(C)(C)CC)cc2c1 ZINC000020081858 555630549 /nfs/dbraw/zinc/63/05/49/555630549.db2.gz ONTPXHSQUSWZLP-UHFFFAOYSA-N 1 2 483.617 2.393 40 0 JEABLO COCCn1nnnc1[C@H](c1ccc(C)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020140270 555662924 /nfs/dbraw/zinc/66/29/24/555662924.db2.gz HBUCSMSUOCFZAZ-QHCPKHFHSA-N 1 2 450.543 2.264 40 0 JEABLO COc1cc(Nc2nc(N)nc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)cc(OC)c1 ZINC000020466790 555791292 /nfs/dbraw/zinc/79/12/92/555791292.db2.gz KQKXAOPDEAWFFM-UHFFFAOYSA-N 1 2 479.541 2.261 40 0 JEABLO COC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC(NC(=O)c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000015024110 555864688 /nfs/dbraw/zinc/86/46/88/555864688.db2.gz HHGKDXIAEWRMIU-FQEVSTJZSA-N 1 2 453.470 2.139 40 0 JEABLO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)cc1 ZINC000022259544 555906256 /nfs/dbraw/zinc/90/62/56/555906256.db2.gz RCPBWNFECLSGAC-NRFANRHFSA-N 1 2 485.606 2.469 40 0 JEABLO CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1C ZINC000025767246 556233194 /nfs/dbraw/zinc/23/31/94/556233194.db2.gz LVHYPUISFNPKOR-UHFFFAOYSA-N 1 2 489.594 2.087 40 0 JEABLO Cc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 ZINC000019221010 556335346 /nfs/dbraw/zinc/33/53/46/556335346.db2.gz XRFKLOZVJFMYDJ-UHFFFAOYSA-N 1 2 491.571 2.345 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000019817919 556384689 /nfs/dbraw/zinc/38/46/89/556384689.db2.gz SBNHFYRYGYYCRN-PKTZIBPZSA-N 1 2 496.564 2.241 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000019817921 556384958 /nfs/dbraw/zinc/38/49/58/556384958.db2.gz SBNHFYRYGYYCRN-GOTSBHOMSA-N 1 2 496.564 2.241 40 0 JEABLO Cc1cc(C)c2cc(CN(CC[NH+]3CCOCC3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1 ZINC000019823592 556394106 /nfs/dbraw/zinc/39/41/06/556394106.db2.gz XJFSPJTWXXYVAT-FQEVSTJZSA-N 1 2 458.628 2.333 40 0 JEABLO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000100253322 569756436 /nfs/dbraw/zinc/75/64/36/569756436.db2.gz OIADLBBNMWHXHK-VWEIPLKFSA-N 1 2 481.936 2.243 40 0 JEABLO COC(=O)C[C@]12C(=O)NCC[N@@H+]1[C@@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000100253322 569756437 /nfs/dbraw/zinc/75/64/37/569756437.db2.gz OIADLBBNMWHXHK-VWEIPLKFSA-N 1 2 481.936 2.243 40 0 JEABLO COc1ccc(CN2C[C@@]3(CO[C@H](C(=O)NCC[NH+]4CCOCC4)C3)c3ccccc32)cc1 ZINC000107182152 569856296 /nfs/dbraw/zinc/85/62/96/569856296.db2.gz HWPQIQALSBGIPV-AHWVRZQESA-N 1 2 451.567 2.191 40 0 JEABLO O=C(Nc1nnc(S(=O)(=O)NCc2ccccc2C[NH+]2CCOCC2)s1)c1ccccc1 ZINC000223217016 569903836 /nfs/dbraw/zinc/90/38/36/569903836.db2.gz CYLVBRUAJPMZIH-UHFFFAOYSA-N 1 2 473.580 2.101 40 0 JEABLO COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000223224022 569904035 /nfs/dbraw/zinc/90/40/35/569904035.db2.gz DAUJKOQWLMPDKA-UHFFFAOYSA-N 1 2 475.611 2.027 40 0 JEABLO O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000224278526 569939074 /nfs/dbraw/zinc/93/90/74/569939074.db2.gz ACYAOOMOPIIQCM-UHFFFAOYSA-N 1 2 473.595 2.112 40 0 JEABLO O=C(NCC[NH+]1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 ZINC000408615965 569975069 /nfs/dbraw/zinc/97/50/69/569975069.db2.gz UXHVCIZWJHYFOH-QGZVFWFLSA-N 1 2 470.957 2.394 40 0 JEABLO Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000408615896 569975084 /nfs/dbraw/zinc/97/50/84/569975084.db2.gz UHKIHIUSECEHIF-LJQANCHMSA-N 1 2 450.539 2.049 40 0 JEABLO CCc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000408616217 569975397 /nfs/dbraw/zinc/97/53/97/569975397.db2.gz XNEIFLLWDSOFSP-FQEVSTJZSA-N 1 2 464.566 2.303 40 0 JEABLO COc1ccc(N(CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1OC ZINC000408616761 569975816 /nfs/dbraw/zinc/97/58/16/569975816.db2.gz BTDFGUBBTHNKBD-JXMROGBWSA-N 1 2 473.595 2.327 40 0 JEABLO Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)Cc2ccccc2)c(C)c1 ZINC000408618259 569976639 /nfs/dbraw/zinc/97/66/39/569976639.db2.gz DVMRHSVGZIODAP-UHFFFAOYSA-N 1 2 459.612 2.251 40 0 JEABLO COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCC[NH+]2CCOCC2)cc1Cl ZINC000408621400 569978235 /nfs/dbraw/zinc/97/82/35/569978235.db2.gz MYKADLYSDRANNU-UHFFFAOYSA-N 1 2 496.029 2.030 40 0 JEABLO CCOc1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000408623393 569979254 /nfs/dbraw/zinc/97/92/54/569979254.db2.gz QLVIMSNTHIFTOH-UHFFFAOYSA-N 1 2 491.610 2.046 40 0 JEABLO CCOc1ccccc1N(CC(=O)NCC[NH+]1CCOCC1)S(=O)(=O)c1ccc(C)cc1 ZINC000408623526 569979293 /nfs/dbraw/zinc/97/92/93/569979293.db2.gz RPXSKEKYGAAVDY-UHFFFAOYSA-N 1 2 461.584 2.037 40 0 JEABLO CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)CC[N@@H+]2C)c1 ZINC000257200621 570107807 /nfs/dbraw/zinc/10/78/07/570107807.db2.gz AECLBOQGZJDRDR-HSZRJFAPSA-N 1 2 486.016 2.463 40 0 JEABLO CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)CC[N@H+]2C)c1 ZINC000257200621 570107808 /nfs/dbraw/zinc/10/78/08/570107808.db2.gz AECLBOQGZJDRDR-HSZRJFAPSA-N 1 2 486.016 2.463 40 0 JEABLO COc1ccc([C@@H]2CN(C(=O)c3ccccc3OCC[NH+]3CCOCC3)CCN2C(C)=O)cc1 ZINC000257254280 570124547 /nfs/dbraw/zinc/12/45/47/570124547.db2.gz KCLIZDWGSNZVAX-DEOSSOPVSA-N 1 2 467.566 2.452 40 0 JEABLO O=C(C[C@H]1CN(C(=O)Cn2cc[nH+]c2)CC[C@@H]1Oc1cccc(Br)c1)N1CCOCC1 ZINC000257288550 570135132 /nfs/dbraw/zinc/13/51/32/570135132.db2.gz PUQIOPDWKBVNTL-PXNSSMCTSA-N 1 2 491.386 2.191 40 0 JEABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CC[C@@]2(C1)CN(c1ccccc1)C(=O)CO2 ZINC000257307687 570140676 /nfs/dbraw/zinc/14/06/76/570140676.db2.gz SZVKFWJUHPQCJE-AREMUKBSSA-N 1 2 465.550 2.046 40 0 JEABLO CCN(C[C@]1(C)Cc2c([nH+]c(N)nc2N)O1)C(=O)CCNc1ncnc2sc(C)c(C)c21 ZINC000257317292 570143672 /nfs/dbraw/zinc/14/36/72/570143672.db2.gz VJDZMMZJHDLMOW-NRFANRHFSA-N 1 2 456.576 2.307 40 0 JEABLO CCN(C[C@]1(C)Cc2c(nc(N)[nH+]c2N)O1)C(=O)CCNc1ncnc2sc(C)c(C)c21 ZINC000257317292 570143673 /nfs/dbraw/zinc/14/36/73/570143673.db2.gz VJDZMMZJHDLMOW-NRFANRHFSA-N 1 2 456.576 2.307 40 0 JEABLO Cc1sc2ncnc(NCCC(=O)N3CCC[C@@]4(Cc5c([nH+]c(N)nc5N)O4)CC3)c2c1C ZINC000257333016 570148454 /nfs/dbraw/zinc/14/84/54/570148454.db2.gz XZRKUOKPBOSGFC-QFIPXVFZSA-N 1 2 468.587 2.451 40 0 JEABLO Cc1sc2ncnc(NCCC(=O)N3CCC[C@@]4(Cc5c(nc(N)[nH+]c5N)O4)CC3)c2c1C ZINC000257333016 570148455 /nfs/dbraw/zinc/14/84/55/570148455.db2.gz XZRKUOKPBOSGFC-QFIPXVFZSA-N 1 2 468.587 2.451 40 0 JEABLO Cc1ccc(S(=O)(=O)N2CC3(C2)COCC2(CCN(C(=O)OC(C)(C)C)CC2)[NH2+]3)cc1 ZINC000306146013 570178829 /nfs/dbraw/zinc/17/88/29/570178829.db2.gz ZHGYETUIJLZKEG-UHFFFAOYSA-N 1 2 451.589 2.128 40 0 JEABLO CCc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCC[NH+]4CCOCC4)CC3=O)cc2)cc1 ZINC000408577954 570206240 /nfs/dbraw/zinc/20/62/40/570206240.db2.gz JQEMSIFELDZSQY-OAQYLSRUSA-N 1 2 494.592 2.068 40 0 JEABLO COc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)cc1 ZINC000408578774 570206406 /nfs/dbraw/zinc/20/64/06/570206406.db2.gz MDGMQSLCJRYMCF-IBGZPJMESA-N 1 2 491.548 2.469 40 0 JEABLO CCc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000408580146 570206592 /nfs/dbraw/zinc/20/65/92/570206592.db2.gz QGKOGKXDPULBLB-OAQYLSRUSA-N 1 2 494.592 2.068 40 0 JEABLO O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)NCC[NH+]1CCOCC1 ZINC000408591130 570209170 /nfs/dbraw/zinc/20/91/70/570209170.db2.gz IZNSYTOPVUFXGI-UHFFFAOYSA-N 1 2 494.013 2.309 40 0 JEABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3cnc4ccccc4c3)C2)C(=O)N1Cc1cccc(Cl)c1 ZINC000225388641 291477433 /nfs/dbraw/zinc/47/74/33/291477433.db2.gz LJVKANLTOVZHLX-GGAORHGYSA-N 1 2 476.964 2.447 40 0 biogenic,in-vitro JEABLO Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000020638797 195192639 /nfs/dbraw/zinc/19/26/39/195192639.db2.gz ZVYAMPVRCFTPQF-JOCHJYFZSA-N 1 2 484.000 2.126 40 0 JEABLO CCc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000020676826 195201548 /nfs/dbraw/zinc/20/15/48/195201548.db2.gz GQBCFLOMGIDOBR-QHCPKHFHSA-N 1 2 498.027 2.380 40 0 JEABLO CCc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000020676816 195201554 /nfs/dbraw/zinc/20/15/54/195201554.db2.gz KDNMERQWSGSONJ-QHCPKHFHSA-N 1 2 498.027 2.380 40 0 JEABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)ccc3[nH]c2=O)[NH+]2CCC(O)CC2)cc1 ZINC000057594519 195351831 /nfs/dbraw/zinc/35/18/31/195351831.db2.gz AMECHQQNCJCGLF-HSZRJFAPSA-N 1 2 476.537 2.126 40 0 JEABLO COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(O)CC3)c(=O)[nH]c2c1 ZINC000057594716 195352048 /nfs/dbraw/zinc/35/20/48/195352048.db2.gz ZFKXIZCGJOBDIM-QFIPXVFZSA-N 1 2 464.501 2.257 40 0 JEABLO C[C@@H]1CCC[N@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)C1 ZINC000096306540 130056951 /nfs/dbraw/zinc/05/69/51/130056951.db2.gz QOYGMKGFRZZQSU-CQSZACIVSA-N 1 2 460.376 2.476 40 0 JEABLO C[C@@H]1CCC[N@@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)C1 ZINC000096306540 130056955 /nfs/dbraw/zinc/05/69/55/130056955.db2.gz QOYGMKGFRZZQSU-CQSZACIVSA-N 1 2 460.376 2.476 40 0 JEABLO CC1CC[NH+]([C@H](c2nnnn2C[C@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000006148940 521036443 /nfs/dbraw/zinc/03/64/43/521036443.db2.gz ZVJVSEYJRFNHDP-VGSWGCGISA-N 1 2 466.542 2.286 40 0 JEABLO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000044882485 525042967 /nfs/dbraw/zinc/04/29/67/525042967.db2.gz LKPQDAOEPQBCAH-UHFFFAOYSA-N 1 2 456.524 2.213 40 0 JEABLO Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(C)c1 ZINC000022609526 525087742 /nfs/dbraw/zinc/08/77/42/525087742.db2.gz PNEXHOHLDHGIJG-HSZRJFAPSA-N 1 2 498.027 2.435 40 0 JEABLO O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(C[NH+]2CCOCC2)c1 ZINC000020459680 527257025 /nfs/dbraw/zinc/25/70/25/527257025.db2.gz PLSYVFDNLOSXEN-UHFFFAOYSA-N 1 2 453.524 2.362 40 0 JEABLO COc1ccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(C[N@H+](C)Cc3ccccc3)nn2)cc1 ZINC000005434154 554490978 /nfs/dbraw/zinc/49/09/78/554490978.db2.gz ZHPISHJZWJVZCN-CJRSTVEYSA-N 1 2 478.553 2.448 40 0 biogenic,in-vitro JEABLO COc1ccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(C[N@@H+](C)Cc3ccccc3)nn2)cc1 ZINC000005434154 554490979 /nfs/dbraw/zinc/49/09/79/554490979.db2.gz ZHPISHJZWJVZCN-CJRSTVEYSA-N 1 2 478.553 2.448 40 0 biogenic,in-vitro JEABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCCCC1)OCCO3 ZINC000006445183 554539584 /nfs/dbraw/zinc/53/95/84/554539584.db2.gz CBCGIPGYZBYNEK-KKSFZXQISA-N 1 2 452.515 2.040 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013500573 555441738 /nfs/dbraw/zinc/44/17/38/555441738.db2.gz RZNPVUHDFMZEEC-QFIPXVFZSA-N 1 2 470.574 2.276 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013500573 555441742 /nfs/dbraw/zinc/44/17/42/555441742.db2.gz RZNPVUHDFMZEEC-QFIPXVFZSA-N 1 2 470.574 2.276 40 0 JEABLO CCC[C@@H](c1nnnn1CCOC)[N@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013510433 555482257 /nfs/dbraw/zinc/48/22/57/555482257.db2.gz JBHFAHHWOIDOJJ-NRFANRHFSA-N 1 2 458.563 2.286 40 0 JEABLO CCC[C@@H](c1nnnn1CCOC)[N@@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013510433 555482259 /nfs/dbraw/zinc/48/22/59/555482259.db2.gz JBHFAHHWOIDOJJ-NRFANRHFSA-N 1 2 458.563 2.286 40 0 JEABLO CCCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000019940538 555558877 /nfs/dbraw/zinc/55/88/77/555558877.db2.gz AJCDQWLSGFHOHB-UHFFFAOYSA-N 1 2 460.600 2.108 40 0 JEABLO CC[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1ccccc1)S(C)(=O)=O ZINC000013711385 555588796 /nfs/dbraw/zinc/58/87/96/555588796.db2.gz SRUTZHQPGHGWPW-FQEVSTJZSA-N 1 2 459.568 2.304 40 0 JEABLO CC[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000013715568 555593119 /nfs/dbraw/zinc/59/31/19/555593119.db2.gz ZTZANBOUUGXCRZ-FQEVSTJZSA-N 1 2 477.558 2.443 40 0 JEABLO CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000022232369 555891582 /nfs/dbraw/zinc/89/15/82/555891582.db2.gz RJJVEYLJMWXIEP-UHFFFAOYSA-N 1 2 482.002 2.133 40 0 JEABLO O=C(N[C@@H]1CN(C(=O)Nc2ccccc2)CCC[C@H]1O)c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000015671969 555929062 /nfs/dbraw/zinc/92/90/62/555929062.db2.gz IHLNIPJDQBSYLL-DNQXCXABSA-N 1 2 482.581 2.185 40 0 biogenic,in-vitro JEABLO CCOC(=O)Cn1nnnc1C[N@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013033598 556232145 /nfs/dbraw/zinc/23/21/45/556232145.db2.gz TVFRKPHUALYRON-UHFFFAOYSA-N 1 2 470.530 2.040 40 0 JEABLO CCOC(=O)Cn1nnnc1C[N@@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013033598 556232150 /nfs/dbraw/zinc/23/21/50/556232150.db2.gz TVFRKPHUALYRON-UHFFFAOYSA-N 1 2 470.530 2.040 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013064765 556262742 /nfs/dbraw/zinc/26/27/42/556262742.db2.gz DQHRMKWIOBNGJY-FQEVSTJZSA-N 1 2 456.547 2.030 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013064765 556262744 /nfs/dbraw/zinc/26/27/44/556262744.db2.gz DQHRMKWIOBNGJY-FQEVSTJZSA-N 1 2 456.547 2.030 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc2c1 ZINC000019824464 556395414 /nfs/dbraw/zinc/39/54/14/556395414.db2.gz LSVGWPXYMMWHMI-NRFANRHFSA-N 1 2 474.627 2.115 40 0 JEABLO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000031580470 556399746 /nfs/dbraw/zinc/39/97/46/556399746.db2.gz IZLUWIBWWZNYDA-JOCHJYFZSA-N 1 2 457.596 2.236 40 0 JEABLO COC(=O)c1cccc(C(=O)N2C[C@@H]3C[C@@H](O)CN3C3(C[NH+](Cc4cnc5ccccc5c4)C3)C2)c1 ZINC000514290134 560030730 /nfs/dbraw/zinc/03/07/30/560030730.db2.gz UELGVOAHJGJMKK-BJKOFHAPSA-N 1 2 486.572 2.167 40 0 biogenic,in-vitro JEABLO Cc1ccc(S(=O)(=O)N[C@H]2CO[C@@H](C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H]2O)cc1 ZINC000514289103 560033462 /nfs/dbraw/zinc/03/34/62/560033462.db2.gz OTJRCQODRXMNDQ-FDFHNCONSA-N 1 2 499.555 2.243 40 0 biogenic,in-vitro JEABLO Cc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(C[NH+](Cc4ccc(C(F)(F)F)cc4)C3)C2=O)o1 ZINC000225398404 560043603 /nfs/dbraw/zinc/04/36/03/560043603.db2.gz FBAJQWVZIPORJV-MJGOQNOKSA-N 1 2 463.456 2.165 40 0 biogenic,in-vitro JEABLO CCOC(=O)[C@@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(O)c1 ZINC000054112897 569589267 /nfs/dbraw/zinc/58/92/67/569589267.db2.gz MCUFAYGZEIVVJD-GOTSBHOMSA-N 1 2 494.548 2.198 40 0 JEABLO COC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(NC(=O)c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000100219415 569755721 /nfs/dbraw/zinc/75/57/21/569755721.db2.gz HHGKDXIAEWRMIU-HXUWFJFHSA-N 1 2 453.470 2.139 40 0 JEABLO O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000101435081 569797583 /nfs/dbraw/zinc/79/75/83/569797583.db2.gz ZIRWGRRPJRFLFS-GRGXKFILSA-N 1 2 463.582 2.083 40 0 JEABLO CCN(CC)S(=O)(=O)c1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)ccc1OC ZINC000039986407 569813179 /nfs/dbraw/zinc/81/31/79/569813179.db2.gz OSLHGSXEGJKXIW-UHFFFAOYSA-N 1 2 489.594 2.412 40 0 JEABLO COc1cccc(N(CCCC(=O)NCc2ccccc2C[NH+]2CCOCC2)S(C)(=O)=O)c1 ZINC000223660126 569919338 /nfs/dbraw/zinc/91/93/38/569919338.db2.gz ILFDYRLAEUSYCL-UHFFFAOYSA-N 1 2 475.611 2.390 40 0 JEABLO COc1ccc(OC)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)c1 ZINC000224937419 569964121 /nfs/dbraw/zinc/96/41/21/569964121.db2.gz YSFKRRVTHAGGHZ-KRWDZBQOSA-N 1 2 461.584 2.439 40 0 JEABLO COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)c1 ZINC000224937387 569964134 /nfs/dbraw/zinc/96/41/34/569964134.db2.gz YSFKRRVTHAGGHZ-QGZVFWFLSA-N 1 2 461.584 2.439 40 0 JEABLO COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1Cl ZINC000408597735 569967595 /nfs/dbraw/zinc/96/75/95/569967595.db2.gz XRSPIJPDGKMUBA-OAHLLOKOSA-N 1 2 495.985 2.089 40 0 JEABLO O=C(NCC[NH+]1CCOCC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408606914 569971388 /nfs/dbraw/zinc/97/13/88/569971388.db2.gz PIWHIIWATSLBQA-LJQANCHMSA-N 1 2 486.421 2.331 40 0 JEABLO O=C(COc1ccc(N2C[C@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1)Nc1ccccc1 ZINC000408615248 569974501 /nfs/dbraw/zinc/97/45/01/569974501.db2.gz NYZSBEZNUCAFMX-LJQANCHMSA-N 1 2 461.522 2.460 40 0 JEABLO CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000408616218 569975377 /nfs/dbraw/zinc/97/53/77/569975377.db2.gz XNEIFLLWDSOFSP-HXUWFJFHSA-N 1 2 464.566 2.303 40 0 JEABLO CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000408618396 569976742 /nfs/dbraw/zinc/97/67/42/569976742.db2.gz KEWKVWBYFKVQSJ-UHFFFAOYSA-N 1 2 451.976 2.368 40 0 JEABLO COc1ccc(OC)c(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2ccccc2)c1 ZINC000408622055 569978611 /nfs/dbraw/zinc/97/86/11/569978611.db2.gz AKMWBIUSVCRVJS-UHFFFAOYSA-N 1 2 458.540 2.302 40 0 JEABLO COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCn2cc[nH+]c2)cc1OC ZINC000408624956 569979945 /nfs/dbraw/zinc/97/99/45/569979945.db2.gz WFHMREAVCXYWFN-UHFFFAOYSA-N 1 2 486.594 2.340 40 0 JEABLO CCNS(=O)(=O)c1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)ccc1OCC ZINC000408701231 570021798 /nfs/dbraw/zinc/02/17/98/570021798.db2.gz UQYZOAKMTMNLKR-UHFFFAOYSA-N 1 2 475.567 2.070 40 0 JEABLO FC(F)(F)c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225905656 570026943 /nfs/dbraw/zinc/02/69/43/570026943.db2.gz NMOZCIZKOFLNPI-UHFFFAOYSA-N 1 2 495.575 2.441 40 0 JEABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 ZINC000253500397 570101691 /nfs/dbraw/zinc/10/16/91/570101691.db2.gz JOCSDIWSRUYDCE-UYAOXDASSA-N 1 2 484.557 2.477 40 0 JEABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 ZINC000253500397 570101692 /nfs/dbraw/zinc/10/16/92/570101692.db2.gz JOCSDIWSRUYDCE-UYAOXDASSA-N 1 2 484.557 2.477 40 0 JEABLO C[NH+]1CCN(C(=O)C[C@H]2CN(C(=O)c3ccn[nH]3)CC[C@@H]2Oc2cccc(Br)c2)CC1 ZINC000257207707 570110144 /nfs/dbraw/zinc/11/01/44/570110144.db2.gz BIWOVNUHSCFOTQ-JXFKEZNVSA-N 1 2 490.402 2.246 40 0 JEABLO CNC(=O)[C@]1(c2ccccn2)CCC[N@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C1 ZINC000257208595 570110532 /nfs/dbraw/zinc/11/05/32/570110532.db2.gz BMUOCZOVUUUWGQ-HSZRJFAPSA-N 1 2 466.567 2.368 40 0 JEABLO CNC(=O)[C@]1(c2ccccn2)CCC[N@@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C1 ZINC000257208595 570110533 /nfs/dbraw/zinc/11/05/33/570110533.db2.gz BMUOCZOVUUUWGQ-HSZRJFAPSA-N 1 2 466.567 2.368 40 0 JEABLO CC(C)Cc1[nH+]c2ccccc2n1CC(=O)N[C@H]1CCC[C@H](n2cnc3c2ncnc3N)[C@H]1O ZINC000257208951 570110687 /nfs/dbraw/zinc/11/06/87/570110687.db2.gz BOFUBUOSSOSHMS-ZJBJCVSYSA-N 1 2 462.558 2.228 40 0 JEABLO CN(C(=O)CCCn1c2ccccc2nc1C(F)(F)F)[C@@H]1CCC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257241528 570120667 /nfs/dbraw/zinc/12/06/67/570120667.db2.gz HYIPZTSSLOVNGQ-DBXWQHBBSA-N 1 2 481.519 2.008 40 0 JEABLO CN(C(=O)CCCn1c2ccccc2nc1C(F)(F)F)[C@@H]1CCC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257241528 570120668 /nfs/dbraw/zinc/12/06/68/570120668.db2.gz HYIPZTSSLOVNGQ-DBXWQHBBSA-N 1 2 481.519 2.008 40 0 JEABLO O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1)c1cccnn1 ZINC000257262555 570127243 /nfs/dbraw/zinc/12/72/43/570127243.db2.gz LLWZSNHCJLCMSV-NGSHPTGOSA-N 1 2 477.540 2.117 40 0 JEABLO CCCn1c2ccc(NC(=O)CN3CC[N@H+](C)[C@@H](c4cccc(C(=O)NC)c4)C3)cc2oc1=O ZINC000257265905 570128228 /nfs/dbraw/zinc/12/82/28/570128228.db2.gz MAVGVPLPKBONGJ-OAQYLSRUSA-N 1 2 465.554 2.291 40 0 JEABLO CCCn1c2ccc(NC(=O)CN3CC[N@@H+](C)[C@@H](c4cccc(C(=O)NC)c4)C3)cc2oc1=O ZINC000257265905 570128229 /nfs/dbraw/zinc/12/82/29/570128229.db2.gz MAVGVPLPKBONGJ-OAQYLSRUSA-N 1 2 465.554 2.291 40 0 JEABLO O=C(c1ccccc1C[NH+]1CCOCC1)N1CC[C@@]2(C1)CN(c1ccc(F)cc1)C(=O)CO2 ZINC000257278028 570131993 /nfs/dbraw/zinc/13/19/93/570131993.db2.gz OALYGKFMSAXUME-RUZDIDTESA-N 1 2 453.514 2.306 40 0 JEABLO COc1ccc([C@H]2CN(C(C)=O)CCN2C(=O)c2cccc(OCC[NH+]3CCOCC3)c2)cc1 ZINC000257302062 570139072 /nfs/dbraw/zinc/13/90/72/570139072.db2.gz SBFMKQWLKSBRNX-RUZDIDTESA-N 1 2 467.566 2.452 40 0 JEABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCOC[C@H](Cc2cccn3nccc23)C1 ZINC000257309140 570141013 /nfs/dbraw/zinc/14/10/13/570141013.db2.gz TZSDEHXARBPMLD-OAQYLSRUSA-N 1 2 464.566 2.377 40 0 JEABLO CO[C@H]1CC[N@H+](CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C[C@@]12CCCO2 ZINC000257312108 570142163 /nfs/dbraw/zinc/14/21/63/570142163.db2.gz UMOFQGZMWMXSTO-UNMCSNQZSA-N 1 2 451.589 2.070 40 0 JEABLO CO[C@H]1CC[N@@H+](CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C[C@@]12CCCO2 ZINC000257312108 570142165 /nfs/dbraw/zinc/14/21/65/570142165.db2.gz UMOFQGZMWMXSTO-UNMCSNQZSA-N 1 2 451.589 2.070 40 0 JEABLO CCN(C[C@@]1(C)Cc2c([nH+]c(N)nc2N)O1)C(=O)CCNc1ncnc2sc(C)c(C)c21 ZINC000257317293 570143651 /nfs/dbraw/zinc/14/36/51/570143651.db2.gz VJDZMMZJHDLMOW-OAQYLSRUSA-N 1 2 456.576 2.307 40 0 JEABLO CCN(C[C@@]1(C)Cc2c(nc(N)[nH+]c2N)O1)C(=O)CCNc1ncnc2sc(C)c(C)c21 ZINC000257317293 570143653 /nfs/dbraw/zinc/14/36/53/570143653.db2.gz VJDZMMZJHDLMOW-OAQYLSRUSA-N 1 2 456.576 2.307 40 0 JEABLO CN(CC1(O)CCN(c2cccc3[nH+]ccn32)CC1)C(=O)c1cccc(OCCN2CCCC2=O)c1 ZINC000257337461 570149683 /nfs/dbraw/zinc/14/96/83/570149683.db2.gz YSWJDHRWFIKEPP-UHFFFAOYSA-N 1 2 491.592 2.439 40 0 JEABLO CC(=O)Nc1ccc(NC(=O)C[NH+]2CCC3(CC2)CCC(C)(C)N(S(C)(=O)=O)C3)cc1 ZINC000257344247 570151676 /nfs/dbraw/zinc/15/16/76/570151676.db2.gz ZWGJBEHQHSUOML-UHFFFAOYSA-N 1 2 450.605 2.500 40 0 JEABLO Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCC[NH+]4CCOCC4)CC3=O)cc2)c1 ZINC000408574146 570205326 /nfs/dbraw/zinc/20/53/26/570205326.db2.gz CMRRRONALNJDAF-OAQYLSRUSA-N 1 2 494.592 2.122 40 0 JEABLO Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1C ZINC000020802966 195228150 /nfs/dbraw/zinc/22/81/50/195228150.db2.gz NDHOMKRCHBPHLX-HSZRJFAPSA-N 1 2 498.027 2.435 40 0 JEABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)[NH+]2CCC(O)CC2)cc1 ZINC000057589702 195351496 /nfs/dbraw/zinc/35/14/96/195351496.db2.gz POCXPPGSYSFQMF-HSZRJFAPSA-N 1 2 460.538 2.426 40 0 JEABLO CC1CC[NH+]([C@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000006148938 521036003 /nfs/dbraw/zinc/03/60/03/521036003.db2.gz ZVJVSEYJRFNHDP-JTSKRJEESA-N 1 2 466.542 2.286 40 0 JEABLO CC(=O)Nc1cccc(N2C(=O)C[C@H]([NH+]3CCC(NC(=O)c4ccc(F)cc4)CC3)C2=O)c1 ZINC000096299806 534754285 /nfs/dbraw/zinc/75/42/85/534754285.db2.gz GUZVKFJBTYIVJW-NRFANRHFSA-N 1 2 452.486 2.310 40 0 JEABLO COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000016187602 524247324 /nfs/dbraw/zinc/24/73/24/524247324.db2.gz CWIZJEMACSPDSQ-UHFFFAOYSA-N 1 2 495.985 2.042 40 0 JEABLO CS(=O)(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1 ZINC000044903214 525217135 /nfs/dbraw/zinc/21/71/35/525217135.db2.gz VLTVLNUIBZXUSN-UHFFFAOYSA-N 1 2 451.932 2.398 40 0 JEABLO O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000033524736 526711054 /nfs/dbraw/zinc/71/10/54/526711054.db2.gz LBFCNNHVVOJRQQ-QPJJXVBHSA-N 1 2 455.580 2.179 40 0 JEABLO CCOC(=O)Cn1nnnc1C[N@H+](CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000000927889 553865204 /nfs/dbraw/zinc/86/52/04/553865204.db2.gz ZXEKDDIIILLGRK-UHFFFAOYSA-N 1 2 476.537 2.331 40 0 JEABLO CCOC(=O)Cn1nnnc1C[N@@H+](CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000000927889 553865206 /nfs/dbraw/zinc/86/52/06/553865206.db2.gz ZXEKDDIIILLGRK-UHFFFAOYSA-N 1 2 476.537 2.331 40 0 JEABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CCCCC1)OCCO3 ZINC000006445246 554539659 /nfs/dbraw/zinc/53/96/59/554539659.db2.gz CBCGIPGYZBYNEK-IIBYNOLFSA-N 1 2 452.515 2.040 40 0 JEABLO CC1CC[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 ZINC000009278350 555049217 /nfs/dbraw/zinc/04/92/17/555049217.db2.gz RYXXZEUMFIBDJG-UHFFFAOYSA-N 1 2 460.376 2.476 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013496017 555410518 /nfs/dbraw/zinc/41/05/18/555410518.db2.gz QJIDRDNNZQDJSX-LJQANCHMSA-N 1 2 456.547 2.030 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013496017 555410519 /nfs/dbraw/zinc/41/05/19/555410519.db2.gz QJIDRDNNZQDJSX-LJQANCHMSA-N 1 2 456.547 2.030 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000013496032 555410896 /nfs/dbraw/zinc/41/08/96/555410896.db2.gz PIDUMZQFJXFLIQ-RBBKRZOGSA-N 1 2 470.574 2.428 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000013496032 555410897 /nfs/dbraw/zinc/41/08/97/555410897.db2.gz PIDUMZQFJXFLIQ-RBBKRZOGSA-N 1 2 470.574 2.428 40 0 JEABLO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013499408 555431402 /nfs/dbraw/zinc/43/14/02/555431402.db2.gz DDWQJYFTXJHBNT-FPOVZHCZSA-N 1 2 498.584 2.191 40 0 JEABLO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013499408 555431405 /nfs/dbraw/zinc/43/14/05/555431405.db2.gz DDWQJYFTXJHBNT-FPOVZHCZSA-N 1 2 498.584 2.191 40 0 JEABLO CCC[C@H](c1nnnn1CCOC)[N@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013510431 555482320 /nfs/dbraw/zinc/48/23/20/555482320.db2.gz JBHFAHHWOIDOJJ-OAQYLSRUSA-N 1 2 458.563 2.286 40 0 JEABLO CCC[C@H](c1nnnn1CCOC)[N@@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013510431 555482322 /nfs/dbraw/zinc/48/23/22/555482322.db2.gz JBHFAHHWOIDOJJ-OAQYLSRUSA-N 1 2 458.563 2.286 40 0 JEABLO O=S(=O)(c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1)N1CCCCC1 ZINC000020081434 555630289 /nfs/dbraw/zinc/63/02/89/555630289.db2.gz IXYWTZOODNQFBW-UHFFFAOYSA-N 1 2 463.625 2.368 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000010157525 555638516 /nfs/dbraw/zinc/63/85/16/555638516.db2.gz QYNHDSBPQVQVPB-YADHBBJMSA-N 1 2 466.538 2.232 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000010157527 555638533 /nfs/dbraw/zinc/63/85/33/555638533.db2.gz QYNHDSBPQVQVPB-FGZHOGPDSA-N 1 2 466.538 2.232 40 0 JEABLO O=C(NCc1ccccc1)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000020109251 555645302 /nfs/dbraw/zinc/64/53/02/555645302.db2.gz LPGMVFVEVWISHL-UHFFFAOYSA-N 1 2 478.549 2.343 40 0 JEABLO COCCn1nnnc1[C@@H](c1ccc(C)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020140273 555663036 /nfs/dbraw/zinc/66/30/36/555663036.db2.gz HBUCSMSUOCFZAZ-HSZRJFAPSA-N 1 2 450.543 2.264 40 0 JEABLO COc1ccc(Cl)cc1NC(=O)[C@@H]1C=C([O-])NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+]1 ZINC000014606979 555835621 /nfs/dbraw/zinc/83/56/21/555835621.db2.gz PASXJRAFHKUPKH-IBGZPJMESA-N 1 2 455.946 2.349 40 0 JEABLO COc1ccc(Cl)cc1NC(=O)[C@H]1C=C([O-])NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+]1 ZINC000014606980 555835658 /nfs/dbraw/zinc/83/56/58/555835658.db2.gz PASXJRAFHKUPKH-LJQANCHMSA-N 1 2 455.946 2.349 40 0 JEABLO CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000022233308 555893337 /nfs/dbraw/zinc/89/33/37/555893337.db2.gz HRKLVFSVSYSTHF-UHFFFAOYSA-N 1 2 482.002 2.133 40 0 JEABLO COCCn1nnnc1[C@H](C(C)C)[N@H+](CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000022928386 555978959 /nfs/dbraw/zinc/97/89/59/555978959.db2.gz HRIJYIDPWINBAR-DEOSSOPVSA-N 1 2 497.644 2.309 40 0 JEABLO COCCn1nnnc1[C@H](C(C)C)[N@@H+](CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000022928386 555978960 /nfs/dbraw/zinc/97/89/60/555978960.db2.gz HRIJYIDPWINBAR-DEOSSOPVSA-N 1 2 497.644 2.309 40 0 JEABLO COCCn1nnnc1[C@H](C(C)C)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000022928386 555978961 /nfs/dbraw/zinc/97/89/61/555978961.db2.gz HRIJYIDPWINBAR-DEOSSOPVSA-N 1 2 497.644 2.309 40 0 JEABLO CC(C)[C@@H]1Oc2ccccc2N(CC(=O)N(CC[NH+]2CCOCC2)Cc2ccncc2)C1=O ZINC000026416785 556253428 /nfs/dbraw/zinc/25/34/28/556253428.db2.gz ZRFJUKLAIDYQQU-DEOSSOPVSA-N 1 2 452.555 2.193 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000019817905 556384704 /nfs/dbraw/zinc/38/47/04/556384704.db2.gz ZHDVTCDVDIZFOZ-FGZHOGPDSA-N 1 2 484.528 2.371 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000019817979 556384860 /nfs/dbraw/zinc/38/48/60/556384860.db2.gz DABNITGNWUUYKB-LEWJYISDSA-N 1 2 454.502 2.363 40 0 JEABLO Cc1cc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc2c1 ZINC000019823854 556394517 /nfs/dbraw/zinc/39/45/17/556394517.db2.gz XNCYPQMCDRCMSF-NRFANRHFSA-N 1 2 458.628 2.333 40 0 JEABLO Cc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(C[NH+](Cc4cccc(OC(F)(F)F)c4)C3)C2=O)o1 ZINC000225398703 560043611 /nfs/dbraw/zinc/04/36/11/560043611.db2.gz QFPZDFDTOGOZPR-APWZRJJASA-N 1 2 479.455 2.045 40 0 biogenic,in-vitro JEABLO COc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4[nH+]ccn4C)[C@@H]3CO)cc2)cc1 ZINC000072321478 560076393 /nfs/dbraw/zinc/07/63/93/560076393.db2.gz PWMIKYUJNFRYMV-NFBKMPQASA-N 1 2 450.495 2.142 40 0 biogenic,in-vitro JEABLO Cn1cc[nH+]c1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3cc(F)cc(F)c3)cc2)[C@H]1CO ZINC000072321508 560077515 /nfs/dbraw/zinc/07/75/15/560077515.db2.gz XTKVVQPUOGTKOZ-DENIHFKCSA-N 1 2 456.449 2.412 40 0 biogenic,in-vitro JEABLO C[NH+]1CCN(S(=O)(=O)c2ccc(-c3noc(C4CCN(C(=O)C5CCC5)CC4)n3)cc2)CC1 ZINC000036351129 569771150 /nfs/dbraw/zinc/77/11/50/569771150.db2.gz FYBBROOOXCUJCB-UHFFFAOYSA-N 1 2 473.599 2.179 40 0 JEABLO O=C(NCCCn1cc[nH+]c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 ZINC000105051746 569852617 /nfs/dbraw/zinc/85/26/17/569852617.db2.gz UYFRZSSCANIDDG-OAHLLOKOSA-N 1 2 455.378 2.253 40 0 JEABLO COc1cccc(C[N@@H+]2Cc3ccccc3[C@]23CO[C@H](C(=O)NCCN2CCOCC2)C3)c1 ZINC000107181349 569856340 /nfs/dbraw/zinc/85/63/40/569856340.db2.gz ONHOUVPMMDKVRP-AHWVRZQESA-N 1 2 451.567 2.144 40 0 JEABLO COc1cccc(C[N@H+]2Cc3ccccc3[C@]23CO[C@H](C(=O)NCCN2CCOCC2)C3)c1 ZINC000107181349 569856341 /nfs/dbraw/zinc/85/63/41/569856341.db2.gz ONHOUVPMMDKVRP-AHWVRZQESA-N 1 2 451.567 2.144 40 0 JEABLO CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)s1 ZINC000222718274 569889439 /nfs/dbraw/zinc/88/94/39/569889439.db2.gz OKERNELDKMUAHA-UHFFFAOYSA-N 1 2 462.022 2.492 40 0 JEABLO COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000222962291 569895559 /nfs/dbraw/zinc/89/55/59/569895559.db2.gz WZPRHIZOIDUAAJ-HXUWFJFHSA-N 1 2 499.608 2.121 40 0 JEABLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-n1cnnc1 ZINC000223174078 569902015 /nfs/dbraw/zinc/90/20/15/569902015.db2.gz ATQWDVAPBMASRA-YADHBBJMSA-N 1 2 466.615 2.098 40 0 JEABLO C[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000224313730 569940134 /nfs/dbraw/zinc/94/01/34/569940134.db2.gz YAIBGGQDXPHWGH-OAHLLOKOSA-N 1 2 481.521 2.192 40 0 JEABLO COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1OC ZINC000408597784 569967651 /nfs/dbraw/zinc/96/76/51/569967651.db2.gz YEDPACPWQIIMGW-VQFGERMISA-N 1 2 473.595 2.228 40 0 JEABLO CCOc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1NC(=O)c1ccccc1F ZINC000408598273 569967856 /nfs/dbraw/zinc/96/78/56/569967856.db2.gz YRBUEZHGNCNHHH-UHFFFAOYSA-N 1 2 465.547 2.477 40 0 JEABLO O=C(NCC[NH+]1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 ZINC000408614553 569973977 /nfs/dbraw/zinc/97/39/77/569973977.db2.gz DPRMMEVSTFALIE-KRWDZBQOSA-N 1 2 470.957 2.394 40 0 JEABLO O=C(NCC[NH+]1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 ZINC000408614554 569974045 /nfs/dbraw/zinc/97/40/45/569974045.db2.gz DPRMMEVSTFALIE-QGZVFWFLSA-N 1 2 470.957 2.394 40 0 JEABLO O=C(COc1ccc(N2C[C@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1)NCc1ccccc1 ZINC000408615920 569975123 /nfs/dbraw/zinc/97/51/23/569975123.db2.gz UNHZCRLQTNDWTK-OAQYLSRUSA-N 1 2 475.549 2.138 40 0 JEABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)Cc2ccc(Cl)cc2)cc1 ZINC000408618777 569976934 /nfs/dbraw/zinc/97/69/34/569976934.db2.gz GMPXXKVYTZJOJD-UHFFFAOYSA-N 1 2 466.003 2.288 40 0 JEABLO O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCC[NH+]1CCOCC1 ZINC000408623131 569979086 /nfs/dbraw/zinc/97/90/86/569979086.db2.gz DDAKSSKCLWLERH-UHFFFAOYSA-N 1 2 482.400 2.093 40 0 JEABLO COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(C)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000225254555 569986150 /nfs/dbraw/zinc/98/61/50/569986150.db2.gz ASTXXLLYUDLXON-UHFFFAOYSA-N 1 2 474.004 2.394 40 0 JEABLO COc1c(I)cc([C@@H]2NC(=O)CC[NH2+]2)cc1I ZINC000408737844 570031014 /nfs/dbraw/zinc/03/10/14/570031014.db2.gz PDKGGDUGDNYUNG-NSHDSACASA-N 1 2 458.037 2.013 40 0 JEABLO Cc1ccc(Cl)cc1N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O ZINC000409028234 570105190 /nfs/dbraw/zinc/10/51/90/570105190.db2.gz JXUUDVCXRHEWGB-UHFFFAOYSA-N 1 2 479.986 2.488 40 0 JEABLO CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)CC[N@@H+]2C)c1 ZINC000257200622 570107983 /nfs/dbraw/zinc/10/79/83/570107983.db2.gz AECLBOQGZJDRDR-QHCPKHFHSA-N 1 2 486.016 2.463 40 0 JEABLO CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)CC[N@H+]2C)c1 ZINC000257200622 570107985 /nfs/dbraw/zinc/10/79/85/570107985.db2.gz AECLBOQGZJDRDR-QHCPKHFHSA-N 1 2 486.016 2.463 40 0 JEABLO Cc1[nH+]c2ccccc2n1CCCC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1ccc(N)nc1=O)CO2 ZINC000257224131 570115271 /nfs/dbraw/zinc/11/52/71/570115271.db2.gz FALLAKUIHSWGTI-PXDATVDWSA-N 1 2 494.596 2.038 40 0 JEABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCOC[C@H](Cc2cccn3nccc23)C1 ZINC000257245070 570121564 /nfs/dbraw/zinc/12/15/64/570121564.db2.gz INYZLXXNRMJYMC-OAQYLSRUSA-N 1 2 464.566 2.377 40 0 JEABLO COc1ccc([C@H]2CN(C(=O)c3cccc(OCC[NH+]4CCOCC4)c3)CCN2C(C)=O)cc1 ZINC000257312831 570142382 /nfs/dbraw/zinc/14/23/82/570142382.db2.gz UPTDGPXCGWHGDN-RUZDIDTESA-N 1 2 467.566 2.452 40 0 JEABLO O=C(NC[C@@]1(O)CCN(c2cc[nH+]c3ccncc32)C1)c1ccc(OCCN2CCCC2=O)cc1 ZINC000257343075 570151234 /nfs/dbraw/zinc/15/12/34/570151234.db2.gz ZRJVQMAEUYNKEZ-SANMLTNESA-N 1 2 475.549 2.002 40 0 JEABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1ccc(OC)cc1 ZINC000012530268 291471546 /nfs/dbraw/zinc/47/15/46/291471546.db2.gz YGUAYIVQENVXNC-NRFANRHFSA-N 1 2 471.535 2.237 40 0 biogenic,in-vitro JEABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccc(C(F)(F)F)cc3)C2)C(=O)N1Cc1ccccc1F ZINC000225390981 291477379 /nfs/dbraw/zinc/47/73/79/291477379.db2.gz YLYZDMMLUVJSPG-QUCCMNQESA-N 1 2 477.458 2.403 40 0 biogenic,in-vitro JEABLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000004772413 194398642 /nfs/dbraw/zinc/39/86/42/194398642.db2.gz YSCJAZHVBGBAJL-OALUTQOASA-N 1 2 455.515 2.227 40 0 JEABLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000004772413 194398645 /nfs/dbraw/zinc/39/86/45/194398645.db2.gz YSCJAZHVBGBAJL-OALUTQOASA-N 1 2 455.515 2.227 40 0 JEABLO COc1cc(C(=O)NC2CC[NH+](Cc3nnnn3Cc3ccc(F)cc3)CC2)cc(OC)c1OC ZINC000012644736 195073448 /nfs/dbraw/zinc/07/34/48/195073448.db2.gz GSROJAWJEYKZQW-UHFFFAOYSA-N 1 2 484.532 2.281 40 0 JEABLO O=C(c1ccc(CS(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022531354 526670210 /nfs/dbraw/zinc/67/02/10/526670210.db2.gz BYFROAKXKLTRFX-QPJJXVBHSA-N 1 2 469.607 2.320 40 0 JEABLO Nc1nc(N)c(CCCOc2ccc(NC(=O)c3cccc([S@](=O)OF)c3)cc2)c(N)[nH+]1 ZINC000008627310 527555156 /nfs/dbraw/zinc/55/51/56/527555156.db2.gz YECNOKQLGGMKHZ-YTTGMZPUSA-N 1 2 460.491 2.411 40 0 JEABLO CCOC(=O)Cn1nnnc1C[N@H+](Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 ZINC000000928121 553865579 /nfs/dbraw/zinc/86/55/79/553865579.db2.gz BALJEHYKSUBENG-UHFFFAOYSA-N 1 2 454.531 2.421 40 0 JEABLO CCOC(=O)Cn1nnnc1C[N@@H+](Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 ZINC000000928121 553865582 /nfs/dbraw/zinc/86/55/82/553865582.db2.gz BALJEHYKSUBENG-UHFFFAOYSA-N 1 2 454.531 2.421 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013498657 555423397 /nfs/dbraw/zinc/42/33/97/555423397.db2.gz ICVLWVLRTVCBHR-NZQKXSOJSA-N 1 2 498.584 2.465 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013498657 555423398 /nfs/dbraw/zinc/42/33/98/555423398.db2.gz ICVLWVLRTVCBHR-NZQKXSOJSA-N 1 2 498.584 2.465 40 0 JEABLO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013501063 555446782 /nfs/dbraw/zinc/44/67/82/555446782.db2.gz CVEMSHFATOTVTK-NRFANRHFSA-N 1 2 486.573 2.202 40 0 JEABLO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013501063 555446788 /nfs/dbraw/zinc/44/67/88/555446788.db2.gz CVEMSHFATOTVTK-NRFANRHFSA-N 1 2 486.573 2.202 40 0 JEABLO CCN(c1ccc(OCC(=O)NCC[NH+]2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000013585434 555523662 /nfs/dbraw/zinc/52/36/62/555523662.db2.gz RLWZDVWIBRIXOV-UHFFFAOYSA-N 1 2 461.584 2.037 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000010157528 555638605 /nfs/dbraw/zinc/63/86/05/555638605.db2.gz QYNHDSBPQVQVPB-FCHUYYIVSA-N 1 2 466.538 2.232 40 0 JEABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000020121394 555655431 /nfs/dbraw/zinc/65/54/31/555655431.db2.gz NFTSIGQBJYZZLX-UPVQGACJSA-N 1 2 495.628 2.288 40 0 JEABLO Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)cc1 ZINC000022259538 555906311 /nfs/dbraw/zinc/90/63/11/555906311.db2.gz RCPBWNFECLSGAC-OAQYLSRUSA-N 1 2 485.606 2.469 40 0 JEABLO O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCC[NH+]1CCOCC1 ZINC000028208861 556319458 /nfs/dbraw/zinc/31/94/58/556319458.db2.gz OSMLFBUSJDPILM-UHFFFAOYSA-N 1 2 457.596 2.209 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000019817983 556384846 /nfs/dbraw/zinc/38/48/46/556384846.db2.gz DABNITGNWUUYKB-SFTDATJTSA-N 1 2 454.502 2.363 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000095202035 569722081 /nfs/dbraw/zinc/72/20/81/569722081.db2.gz PIDUMZQFJXFLIQ-IRLDBZIGSA-N 1 2 470.574 2.428 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000095202035 569722082 /nfs/dbraw/zinc/72/20/82/569722082.db2.gz PIDUMZQFJXFLIQ-IRLDBZIGSA-N 1 2 470.574 2.428 40 0 JEABLO CCOC(=O)[C@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(O)c1 ZINC000102245127 569811287 /nfs/dbraw/zinc/81/12/87/569811287.db2.gz MCUFAYGZEIVVJD-PKTZIBPZSA-N 1 2 494.548 2.198 40 0 JEABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 ZINC000222723008 569889542 /nfs/dbraw/zinc/88/95/42/569889542.db2.gz VTZPTTLKRWIARC-KRWDZBQOSA-N 1 2 459.568 2.193 40 0 JEABLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-n1cnnc1 ZINC000223174187 569902037 /nfs/dbraw/zinc/90/20/37/569902037.db2.gz ATQWDVAPBMASRA-VXKWHMMOSA-N 1 2 466.615 2.098 40 0 JEABLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCC3(c4ccccc4)CCOCC3)c2)CC1 ZINC000223270950 569905675 /nfs/dbraw/zinc/90/56/75/569905675.db2.gz KPFDHBJTQMPFBN-UHFFFAOYSA-N 1 2 457.596 2.101 40 0 JEABLO CC(C)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)s1 ZINC000224759258 569956371 /nfs/dbraw/zinc/95/63/71/569956371.db2.gz WYHMNWFOGALAAT-UHFFFAOYSA-N 1 2 455.631 2.475 40 0 JEABLO O=C(NCCCn1cc[nH+]c1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000408594766 569965743 /nfs/dbraw/zinc/96/57/43/569965743.db2.gz QQQGOWMHMLYQRG-UHFFFAOYSA-N 1 2 455.378 2.253 40 0 JEABLO C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCC[NH+]2CCOCC2)c(Cl)c1)c1ccccc1 ZINC000408598108 569967933 /nfs/dbraw/zinc/96/79/33/569967933.db2.gz ZXQJKBDPAXCGOR-QGZVFWFLSA-N 1 2 482.002 2.207 40 0 JEABLO Cn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CC[NH+](C)CC4)c3)ccc21 ZINC000225059179 569972483 /nfs/dbraw/zinc/97/24/83/569972483.db2.gz DNJIVGAIGUSBBQ-UHFFFAOYSA-N 1 2 480.999 2.442 40 0 JEABLO Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1C ZINC000408614283 569973806 /nfs/dbraw/zinc/97/38/06/569973806.db2.gz AMLAGXYUCIMDQJ-FQEVSTJZSA-N 1 2 464.566 2.357 40 0 JEABLO CCOc1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2ccc(SC)cc2)cc1 ZINC000408616324 569975492 /nfs/dbraw/zinc/97/54/92/569975492.db2.gz GFMKQEHEKXWRLT-UHFFFAOYSA-N 1 2 493.651 2.451 40 0 JEABLO COc1ccc(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2ccccc2)c(OC)c1 ZINC000408616968 569975919 /nfs/dbraw/zinc/97/59/19/569975919.db2.gz DLSXGBMCAYMVAD-UHFFFAOYSA-N 1 2 458.540 2.302 40 0 JEABLO COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408617011 569975974 /nfs/dbraw/zinc/97/59/74/569975974.db2.gz BZSHKVBZTYQVDU-HNNXBMFYSA-N 1 2 495.985 2.089 40 0 JEABLO O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 ZINC000408620227 569977723 /nfs/dbraw/zinc/97/77/23/569977723.db2.gz LDGAWUYWERVNEY-UHFFFAOYSA-N 1 2 466.003 2.022 40 0 JEABLO COc1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000408621838 569978549 /nfs/dbraw/zinc/97/85/49/569978549.db2.gz PGSXATNMEVZBDU-UHFFFAOYSA-N 1 2 482.002 2.301 40 0 JEABLO O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCC[NH+]1CCOCC1 ZINC000408626326 569980677 /nfs/dbraw/zinc/98/06/77/569980677.db2.gz WMNDPQJHTGRTEA-UHFFFAOYSA-N 1 2 482.400 2.093 40 0 JEABLO C[C@H](C(=O)NCc1ccccc1C[NH+]1CCOCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000225418492 569995905 /nfs/dbraw/zinc/99/59/05/569995905.db2.gz OPSMAULQTNLKGJ-MRXNPFEDSA-N 1 2 467.538 2.268 40 0 JEABLO CCc1ccccc1N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O ZINC000409028928 570105395 /nfs/dbraw/zinc/10/53/95/570105395.db2.gz UFUPCKPUAJOZSG-UHFFFAOYSA-N 1 2 459.568 2.088 40 0 JEABLO O=C(NCC1(O)CCN(c2cc[nH+]c3ccncc32)CC1)c1ccc(OCCN2CCCC2=O)cc1 ZINC000257200759 570108040 /nfs/dbraw/zinc/10/80/40/570108040.db2.gz AEUHYQIBUKXABE-UHFFFAOYSA-N 1 2 489.576 2.392 40 0 JEABLO CN(C)C(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2ccccc2OCC[NH+]2CCOCC2)C1 ZINC000257214439 570112493 /nfs/dbraw/zinc/11/24/93/570112493.db2.gz CMABPDWDBIYJHE-SANMLTNESA-N 1 2 466.582 2.055 40 0 JEABLO CC(C)c1[nH+]c2ccccc2n1CC(=O)N1CCC2(CC1)C[C@H](n1ccc(=O)[nH]c1=O)[C@@](C)(O)CO2 ZINC000257227339 570116271 /nfs/dbraw/zinc/11/62/71/570116271.db2.gz FOVQNRZFXOXJCU-CPJSRVTESA-N 1 2 495.580 2.196 40 0 JEABLO Cc1cc2[nH+]c(CCC(=O)N3CCC4(CC3)C[C@H](n3ccc(=O)[nH]c3=O)[C@@](C)(O)CO4)[nH]c2c(C)c1 ZINC000257242766 570120932 /nfs/dbraw/zinc/12/09/32/570120932.db2.gz IEBFFCAGDIJICC-DFBJGRDBSA-N 1 2 495.580 2.148 40 0 JEABLO O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1)c1ccnnc1 ZINC000257263649 570127493 /nfs/dbraw/zinc/12/74/93/570127493.db2.gz LQWGUJUSODJBAX-NGSHPTGOSA-N 1 2 477.540 2.117 40 0 JEABLO O=C(c1ccccc1C[NH+]1CCOCC1)N1CC[C@]2(C1)CN(c1ccc(F)cc1)C(=O)CO2 ZINC000257278029 570132058 /nfs/dbraw/zinc/13/20/58/570132058.db2.gz OALYGKFMSAXUME-VWLOTQADSA-N 1 2 453.514 2.306 40 0 JEABLO CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@@H]2CCCC[N@@H+]2CC(=O)Nc2ccn(C)n2)n1 ZINC000257284552 570134098 /nfs/dbraw/zinc/13/40/98/570134098.db2.gz PDCQXLXJWDIMLB-IBGZPJMESA-N 1 2 462.558 2.208 40 0 JEABLO CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@@H]2CCCC[N@H+]2CC(=O)Nc2ccn(C)n2)n1 ZINC000257284552 570134099 /nfs/dbraw/zinc/13/40/99/570134099.db2.gz PDCQXLXJWDIMLB-IBGZPJMESA-N 1 2 462.558 2.208 40 0 JEABLO Cc1cc2[nH]c(CCC(=O)N3CCC4(CC3)C[C@H](n3ccc(=O)[nH]c3=O)[C@@](C)(O)CO4)[nH+]c2cc1C ZINC000257286805 570134737 /nfs/dbraw/zinc/13/47/37/570134737.db2.gz PNDABKXJWDJSBT-CPJSRVTESA-N 1 2 495.580 2.148 40 0 JEABLO Cc1cc(C)n(CCCC(=O)N(C)C[C@@]2(O)CCCN(c3cc[nH+]c4ccncc43)C2)c(=O)n1 ZINC000257296836 570137530 /nfs/dbraw/zinc/13/75/30/570137530.db2.gz REOBVZHDNACDOS-VWLOTQADSA-N 1 2 464.570 2.073 40 0 JEABLO CO[C@@H]1C[N@H+](CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC[C@]12CCCO2 ZINC000257325970 570146254 /nfs/dbraw/zinc/14/62/54/570146254.db2.gz WVFMYDXNANQXKX-IFMALSPDSA-N 1 2 451.589 2.070 40 0 JEABLO CO[C@@H]1C[N@@H+](CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC[C@]12CCCO2 ZINC000257325970 570146255 /nfs/dbraw/zinc/14/62/55/570146255.db2.gz WVFMYDXNANQXKX-IFMALSPDSA-N 1 2 451.589 2.070 40 0 JEABLO CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000409205724 570167057 /nfs/dbraw/zinc/16/70/57/570167057.db2.gz FHWZHGXTCLSCLI-SFHVURJKSA-N 1 2 489.594 2.215 40 0 JEABLO COc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)c1 ZINC000408573626 570205221 /nfs/dbraw/zinc/20/52/21/570205221.db2.gz BZBJZCYTXNTOEY-LJQANCHMSA-N 1 2 491.548 2.469 40 0 JEABLO COc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)c1 ZINC000408573623 570205229 /nfs/dbraw/zinc/20/52/29/570205229.db2.gz BZBJZCYTXNTOEY-IBGZPJMESA-N 1 2 491.548 2.469 40 0 JEABLO CCc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000408580145 570206547 /nfs/dbraw/zinc/20/65/47/570206547.db2.gz QGKOGKXDPULBLB-NRFANRHFSA-N 1 2 494.592 2.068 40 0 JEABLO COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1NC(=O)c1ccccc1F ZINC000408587412 570208301 /nfs/dbraw/zinc/20/83/01/570208301.db2.gz BTJLCEOOSFIHQT-UHFFFAOYSA-N 1 2 451.520 2.087 40 0 JEABLO O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NCC[NH+]1CCOCC1 ZINC000408589353 570208739 /nfs/dbraw/zinc/20/87/39/570208739.db2.gz FEFVAAYTJJNOMZ-UHFFFAOYSA-N 1 2 498.399 2.077 40 0 JEABLO O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020616793 195188322 /nfs/dbraw/zinc/18/83/22/195188322.db2.gz RCWJIJACFOYJMS-UHFFFAOYSA-N 1 2 498.539 2.425 40 0 JEABLO CCc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000020676832 195201540 /nfs/dbraw/zinc/20/15/40/195201540.db2.gz GQBCFLOMGIDOBR-HSZRJFAPSA-N 1 2 498.027 2.380 40 0 JEABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)[NH+]2CCC(O)CC2)cc1 ZINC000057589449 195351000 /nfs/dbraw/zinc/35/10/00/195351000.db2.gz SJBARNSHXXHAJV-QHCPKHFHSA-N 1 2 460.538 2.426 40 0 JEABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 ZINC000057641361 195355647 /nfs/dbraw/zinc/35/56/47/195355647.db2.gz JOCSDIWSRUYDCE-ICSRJNTNSA-N 1 2 484.557 2.065 40 0 JEABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 ZINC000057641361 195355649 /nfs/dbraw/zinc/35/56/49/195355649.db2.gz JOCSDIWSRUYDCE-ICSRJNTNSA-N 1 2 484.557 2.065 40 0 JEABLO CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccc(CO)o4)n3)ccn2)CC1 ZINC000049154960 519590060 /nfs/dbraw/zinc/59/00/60/519590060.db2.gz XXEXNOYYFRGDDX-FQEVSTJZSA-N 1 2 452.515 2.223 40 0 biogenic,in-vitro JEABLO CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccc(CO)o4)n3)ccn2)CC1 ZINC000049154960 519590067 /nfs/dbraw/zinc/59/00/67/519590067.db2.gz XXEXNOYYFRGDDX-FQEVSTJZSA-N 1 2 452.515 2.223 40 0 biogenic,in-vitro JEABLO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(C(=O)N4CCC(C)CC4)CC3)C2=O)cc1 ZINC000014943928 521481809 /nfs/dbraw/zinc/48/18/09/521481809.db2.gz SMSSQLKFTDZCQN-OAQYLSRUSA-N 1 2 455.555 2.466 40 0 JEABLO C[C@@H](C(=O)NCc1ccc(-n2cc[nH+]c2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000020486196 524206021 /nfs/dbraw/zinc/20/60/21/524206021.db2.gz SFEHDROBCSGANG-INIZCTEOSA-N 1 2 456.524 2.114 40 0 JEABLO CS(=O)(=O)Nc1ccc(Cl)c(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000020456142 525219908 /nfs/dbraw/zinc/21/99/08/525219908.db2.gz MBXCCSDXJXVGRW-UHFFFAOYSA-N 1 2 451.932 2.398 40 0 JEABLO O=C(CN1CC2(CCOCC2)Oc2ccc(Cl)cc2C1=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000072341233 526723728 /nfs/dbraw/zinc/72/37/28/526723728.db2.gz UEJSXFWBUCTVGM-UHFFFAOYSA-N 1 2 484.984 2.463 40 0 JEABLO Nc1nc(N)c(CCCOc2ccc(NC(=O)c3cccc([S@@](=O)OF)c3)cc2)c(N)[nH+]1 ZINC000004878455 527554037 /nfs/dbraw/zinc/55/40/37/527554037.db2.gz YECNOKQLGGMKHZ-JGCGQSQUSA-N 1 2 460.491 2.411 40 0 JEABLO CN(C)c1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(C[N@H+](C)Cc3ccccc3)nn2)cc1 ZINC000005396083 554489713 /nfs/dbraw/zinc/48/97/13/554489713.db2.gz ZZBZMQQTYMTQBU-CXSMSNRLSA-N 1 2 476.581 2.113 40 0 biogenic,in-vitro JEABLO CN(C)c1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(C[N@@H+](C)Cc3ccccc3)nn2)cc1 ZINC000005396083 554489716 /nfs/dbraw/zinc/48/97/16/554489716.db2.gz ZZBZMQQTYMTQBU-CXSMSNRLSA-N 1 2 476.581 2.113 40 0 biogenic,in-vitro JEABLO C[N@H+](Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NCc2ccccc2)nn1)Cc1ccccc1 ZINC000005399665 554490388 /nfs/dbraw/zinc/49/03/88/554490388.db2.gz ZBMLSAGEXFFYEZ-CJRSTVEYSA-N 1 2 462.554 2.117 40 0 biogenic,in-vitro JEABLO C[N@@H+](Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NCc2ccccc2)nn1)Cc1ccccc1 ZINC000005399665 554490389 /nfs/dbraw/zinc/49/03/89/554490389.db2.gz ZBMLSAGEXFFYEZ-CJRSTVEYSA-N 1 2 462.554 2.117 40 0 biogenic,in-vitro JEABLO CCN(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000019929850 555547195 /nfs/dbraw/zinc/54/71/95/555547195.db2.gz IHEPBDKVCPPPGE-UHFFFAOYSA-N 1 2 489.594 2.087 40 0 JEABLO O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019930685 555547690 /nfs/dbraw/zinc/54/76/90/555547690.db2.gz UWIYZZFAUSTSFQ-UHFFFAOYSA-N 1 2 471.579 2.133 40 0 JEABLO O=c1[nH]c2cc3c(cc2cc1CN(CC[NH+]1CCOCC1)C(=S)NCc1ccccc1)OCO3 ZINC000019940470 555558447 /nfs/dbraw/zinc/55/84/47/555558447.db2.gz NAVWALWKOMAUPB-UHFFFAOYSA-N 1 2 480.590 2.466 40 0 JEABLO CCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000019961884 555572581 /nfs/dbraw/zinc/57/25/81/555572581.db2.gz QEYJHMXFWRXLCG-QHCPKHFHSA-N 1 2 498.027 2.380 40 0 JEABLO C[C@H]1Cc2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ccc2N1S(C)(=O)=O ZINC000020902333 555848750 /nfs/dbraw/zinc/84/87/50/555848750.db2.gz DYPVJSHLIZWWIN-INIZCTEOSA-N 1 2 457.552 2.084 40 0 JEABLO COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCCCn1cc[nH+]c1 ZINC000022246958 555896994 /nfs/dbraw/zinc/89/69/94/555896994.db2.gz MGCBVBOXJJHXMK-HXUWFJFHSA-N 1 2 456.568 2.296 40 0 JEABLO COCCn1nnnc1[C@@H](c1ccc(OC)cc1)N1CC[NH+](Cc2ccccc2OC)CC1 ZINC000022928870 555980507 /nfs/dbraw/zinc/98/05/07/555980507.db2.gz ZWBHILBIGJHZPP-HSZRJFAPSA-N 1 2 452.559 2.244 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000019817851 556384531 /nfs/dbraw/zinc/38/45/31/556384531.db2.gz ZFLJKGSNCGBFPH-FGZHOGPDSA-N 1 2 466.538 2.232 40 0 JEABLO Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc12 ZINC000019824110 556395153 /nfs/dbraw/zinc/39/51/53/556395153.db2.gz MCIZOZSIWPFJGE-FQEVSTJZSA-N 1 2 458.628 2.333 40 0 JEABLO COc1cc(C(C)C)c(Oc2c[nH+]c(NC(CO)CO)nc2N)cc1I ZINC000040953233 563160216 /nfs/dbraw/zinc/16/02/16/563160216.db2.gz PAYROHWFGZADBR-UHFFFAOYSA-N 1 2 474.299 2.353 40 0 in-vitro JEABLO CCOC(=O)[C@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(O)c1 ZINC000054112898 569589351 /nfs/dbraw/zinc/58/93/51/569589351.db2.gz MCUFAYGZEIVVJD-DHIUTWEWSA-N 1 2 494.548 2.198 40 0 JEABLO COc1ccc(-c2nnc(NC(=O)c3cccc(S(=O)(=O)N4CC[NH+](C)CC4)c3)s2)cc1 ZINC000222566144 569885936 /nfs/dbraw/zinc/88/59/36/569885936.db2.gz JIDALRIZYRFJOO-UHFFFAOYSA-N 1 2 473.580 2.402 40 0 JEABLO COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC[NH+]2CCOCC2)cc1OC ZINC000222886713 569893614 /nfs/dbraw/zinc/89/36/14/569893614.db2.gz UJHNDCSPTRGTKH-LJQANCHMSA-N 1 2 487.572 2.251 40 0 JEABLO Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccccc3C[NH+]3CCOCC3)s2)c1 ZINC000222900551 569893911 /nfs/dbraw/zinc/89/39/11/569893911.db2.gz SPTYJZAXSMBHKD-UHFFFAOYSA-N 1 2 487.607 2.410 40 0 JEABLO COc1cccc(N(CCCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1 ZINC000223241061 569904620 /nfs/dbraw/zinc/90/46/20/569904620.db2.gz UVNMFAXNUKAPFK-UHFFFAOYSA-N 1 2 489.594 2.315 40 0 JEABLO CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223265830 569905344 /nfs/dbraw/zinc/90/53/44/569905344.db2.gz WACIHBDWBZTHMM-DEOSSOPVSA-N 1 2 453.583 2.494 40 0 JEABLO CCCSc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)s1 ZINC000223324514 569907593 /nfs/dbraw/zinc/90/75/93/569907593.db2.gz IXOWGLIDOIVXHF-UHFFFAOYSA-N 1 2 455.631 2.370 40 0 JEABLO CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1C ZINC000408616958 569975981 /nfs/dbraw/zinc/97/59/81/569975981.db2.gz BRSASOMJTPHQCZ-SFHVURJKSA-N 1 2 489.594 2.134 40 0 JEABLO COc1ccc(Cl)cc1N(CC(=O)NCC[NH+]1CCOCC1)S(=O)(=O)c1ccc(C)cc1 ZINC000408617735 569976308 /nfs/dbraw/zinc/97/63/08/569976308.db2.gz IYSIULJUNJWSON-UHFFFAOYSA-N 1 2 482.002 2.301 40 0 JEABLO O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 ZINC000408623448 569979322 /nfs/dbraw/zinc/97/93/22/569979322.db2.gz TXYGSIDRCUYXOB-UHFFFAOYSA-N 1 2 469.966 2.118 40 0 JEABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)Cc2cccc(Cl)c2)cc1 ZINC000408625197 569980079 /nfs/dbraw/zinc/98/00/79/569980079.db2.gz VVZIUPZFHQBKGR-UHFFFAOYSA-N 1 2 466.003 2.288 40 0 JEABLO CS(=O)(=O)N(CCCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(F)cc1 ZINC000408706039 570024971 /nfs/dbraw/zinc/02/49/71/570024971.db2.gz UAZVDHRQYNCDPS-UHFFFAOYSA-N 1 2 477.558 2.445 40 0 JEABLO C[C@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225904606 570026796 /nfs/dbraw/zinc/02/67/96/570026796.db2.gz JMWVEBLVDIQJMZ-INIZCTEOSA-N 1 2 474.660 2.415 40 0 JEABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1 ZINC000409027545 570104943 /nfs/dbraw/zinc/10/49/43/570104943.db2.gz FMDZJYZRNRHBSX-UHFFFAOYSA-N 1 2 465.959 2.179 40 0 JEABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCOC[C@@H](Cc2nccn3cccc23)C1 ZINC000257209145 570110692 /nfs/dbraw/zinc/11/06/92/570110692.db2.gz BPEVXYMFGGGPJS-NRFANRHFSA-N 1 2 464.566 2.377 40 0 JEABLO CNC(=O)c1cccc([C@H]2CN(C(=O)C(C)(C)NC(=O)Cc3cccc(F)c3)CC[N@@H+]2C)c1 ZINC000257214299 570112389 /nfs/dbraw/zinc/11/23/89/570112389.db2.gz CLMRBDIDUTVYBN-OAQYLSRUSA-N 1 2 454.546 2.138 40 0 JEABLO CNC(=O)c1cccc([C@H]2CN(C(=O)C(C)(C)NC(=O)Cc3cccc(F)c3)CC[N@H+]2C)c1 ZINC000257214299 570112390 /nfs/dbraw/zinc/11/23/90/570112390.db2.gz CLMRBDIDUTVYBN-OAQYLSRUSA-N 1 2 454.546 2.138 40 0 JEABLO CN(C)C(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2cccc(OCC[NH+]3CCOCC3)c2)C1 ZINC000257266042 570128354 /nfs/dbraw/zinc/12/83/54/570128354.db2.gz MBILFGMHBRROLR-AREMUKBSSA-N 1 2 466.582 2.055 40 0 JEABLO O=C(CNS(=O)(=O)c1cc(Cl)ccc1Cl)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000409172552 570155483 /nfs/dbraw/zinc/15/54/83/570155483.db2.gz KQPSFHKSALBAJE-UHFFFAOYSA-N 1 2 486.377 2.345 40 0 JEABLO O=C(NCC[NH+]1CCOCC1)c1c2c(n3ncc(-c4ccccc4)nc13)CN(CC1CC1)CC2 ZINC000306125659 570178033 /nfs/dbraw/zinc/17/80/33/570178033.db2.gz CXEHUZVWGAQRBP-UHFFFAOYSA-N 1 2 460.582 2.226 40 0 JEABLO O=C(NCCN1CCOCC1)c1c2c(n3ncc(-c4ccccc4)nc13)C[N@@H+](CC1CC1)CC2 ZINC000306125659 570178035 /nfs/dbraw/zinc/17/80/35/570178035.db2.gz CXEHUZVWGAQRBP-UHFFFAOYSA-N 1 2 460.582 2.226 40 0 JEABLO O=C(NCCN1CCOCC1)c1c2c(n3ncc(-c4ccccc4)nc13)C[N@H+](CC1CC1)CC2 ZINC000306125659 570178037 /nfs/dbraw/zinc/17/80/37/570178037.db2.gz CXEHUZVWGAQRBP-UHFFFAOYSA-N 1 2 460.582 2.226 40 0 JEABLO Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCC[NH+]4CCOCC4)CC3=O)cc2)c1C ZINC000408582784 570207054 /nfs/dbraw/zinc/20/70/54/570207054.db2.gz XRIZMVQYOIEMQT-NRFANRHFSA-N 1 2 494.592 2.122 40 0 JEABLO Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCC[NH+]4CCOCC4)CC3=O)cc2)c1C ZINC000408582785 570207071 /nfs/dbraw/zinc/20/70/71/570207071.db2.gz XRIZMVQYOIEMQT-OAQYLSRUSA-N 1 2 494.592 2.122 40 0 JEABLO Cc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(C[NH+](Cc4ccc(OC(F)(F)F)cc4)C3)C2=O)o1 ZINC000225440711 291475616 /nfs/dbraw/zinc/47/56/16/291475616.db2.gz UPHUSBUYIJQPST-APWZRJJASA-N 1 2 479.455 2.045 40 0 biogenic,in-vitro JEABLO COc1cccc(NC(=O)NC2CC[NH+](Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000012644760 195073555 /nfs/dbraw/zinc/07/35/55/195073555.db2.gz YWNIKJWUTKTRQH-UHFFFAOYSA-N 1 2 465.514 2.245 40 0 JEABLO Cc1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000020638861 195192570 /nfs/dbraw/zinc/19/25/70/195192570.db2.gz PSVREOLTIHFCRZ-JOCHJYFZSA-N 1 2 484.000 2.126 40 0 JEABLO Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1C ZINC000020802956 195227933 /nfs/dbraw/zinc/22/79/33/195227933.db2.gz AMZTYLHBJUWYLV-QHCPKHFHSA-N 1 2 498.027 2.435 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 ZINC000057643168 195356676 /nfs/dbraw/zinc/35/66/76/195356676.db2.gz OJWRINWLYLISAQ-UHFFFAOYSA-N 1 2 466.517 2.485 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 ZINC000057643168 195356677 /nfs/dbraw/zinc/35/66/77/195356677.db2.gz OJWRINWLYLISAQ-UHFFFAOYSA-N 1 2 466.517 2.485 40 0 JEABLO COC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000004772417 523595167 /nfs/dbraw/zinc/59/51/67/523595167.db2.gz YSCJAZHVBGBAJL-RTBURBONSA-N 1 2 455.515 2.227 40 0 JEABLO COC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000004772417 523595176 /nfs/dbraw/zinc/59/51/76/523595176.db2.gz YSCJAZHVBGBAJL-RTBURBONSA-N 1 2 455.515 2.227 40 0 JEABLO COc1cccc2c1cc1c(=O)n(CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nc(C)n12 ZINC000020384602 524250432 /nfs/dbraw/zinc/25/04/32/524250432.db2.gz BVAPDKXXPSXWJN-UHFFFAOYSA-N 1 2 489.532 2.039 40 0 JEABLO Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)Cc3nnnn3C(C)(C)C)cc12 ZINC000000926893 553863482 /nfs/dbraw/zinc/86/34/82/553863482.db2.gz AVKDOXSEHJADNU-UHFFFAOYSA-N 1 2 453.591 2.221 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000013496031 555410474 /nfs/dbraw/zinc/41/04/74/555410474.db2.gz PIDUMZQFJXFLIQ-UNMCSNQZSA-N 1 2 470.574 2.428 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000013496031 555410475 /nfs/dbraw/zinc/41/04/75/555410475.db2.gz PIDUMZQFJXFLIQ-UNMCSNQZSA-N 1 2 470.574 2.428 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013498658 555423351 /nfs/dbraw/zinc/42/33/51/555423351.db2.gz ICVLWVLRTVCBHR-REWPJTCUSA-N 1 2 498.584 2.465 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013498658 555423352 /nfs/dbraw/zinc/42/33/52/555423352.db2.gz ICVLWVLRTVCBHR-REWPJTCUSA-N 1 2 498.584 2.465 40 0 JEABLO CCC[C@H](c1nnnn1CC(=O)OCC)[N@H+](CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013499663 555433984 /nfs/dbraw/zinc/43/39/84/555433984.db2.gz PSDYJCAGCPDNBW-HXUWFJFHSA-N 1 2 470.574 2.420 40 0 JEABLO CCC[C@H](c1nnnn1CC(=O)OCC)[N@@H+](CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013499663 555433987 /nfs/dbraw/zinc/43/39/87/555433987.db2.gz PSDYJCAGCPDNBW-HXUWFJFHSA-N 1 2 470.574 2.420 40 0 JEABLO CC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CC[NH+](Cc2ccco2)CC1 ZINC000020084343 555631545 /nfs/dbraw/zinc/63/15/45/555631545.db2.gz GWXKWYQWENOXGG-JOCHJYFZSA-N 1 2 491.552 2.499 40 0 JEABLO C[C@@H]1Cc2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ccc2N1S(C)(=O)=O ZINC000020902331 555848719 /nfs/dbraw/zinc/84/87/19/555848719.db2.gz DYPVJSHLIZWWIN-MRXNPFEDSA-N 1 2 457.552 2.084 40 0 JEABLO COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCn1cc[nH+]c1 ZINC000022246956 555896963 /nfs/dbraw/zinc/89/69/63/555896963.db2.gz MGCBVBOXJJHXMK-FQEVSTJZSA-N 1 2 456.568 2.296 40 0 JEABLO CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000022247806 555898062 /nfs/dbraw/zinc/89/80/62/555898062.db2.gz HFCOPIVWWMCBAK-JOCHJYFZSA-N 1 2 456.568 2.378 40 0 JEABLO Cc1cccc(C)c1N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O ZINC000019235739 556336733 /nfs/dbraw/zinc/33/67/33/556336733.db2.gz NYFJWGMKYHPAHP-UHFFFAOYSA-N 1 2 459.568 2.143 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000019817977 556384995 /nfs/dbraw/zinc/38/49/95/556384995.db2.gz DABNITGNWUUYKB-NHCUHLMSSA-N 1 2 454.502 2.363 40 0 JEABLO Cc1cc(C)cc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000019821010 556391451 /nfs/dbraw/zinc/39/14/51/556391451.db2.gz PEGSQBUROJFMCT-HSZRJFAPSA-N 1 2 498.027 2.435 40 0 JEABLO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000031580476 556399719 /nfs/dbraw/zinc/39/97/19/556399719.db2.gz IZLUWIBWWZNYDA-QFIPXVFZSA-N 1 2 457.596 2.236 40 0 JEABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3cccc(OC(F)(F)F)c3)C2)C(=O)N1Cc1ccccc1F ZINC000225391283 560043804 /nfs/dbraw/zinc/04/38/04/560043804.db2.gz JIISAEIGNVBKIM-XLIONFOSSA-N 1 2 493.457 2.283 40 0 biogenic,in-vitro JEABLO CC(C)[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000033937246 569638561 /nfs/dbraw/zinc/63/85/61/569638561.db2.gz OLSZLJNUQFTOGT-AUSIDOKSSA-N 1 2 498.584 2.047 40 0 JEABLO CC(C)[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000033937246 569638563 /nfs/dbraw/zinc/63/85/63/569638563.db2.gz OLSZLJNUQFTOGT-AUSIDOKSSA-N 1 2 498.584 2.047 40 0 JEABLO CC(C)[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000033937245 569638741 /nfs/dbraw/zinc/63/87/41/569638741.db2.gz OLSZLJNUQFTOGT-XXBNENTESA-N 1 2 498.584 2.047 40 0 JEABLO CC(C)[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000033937245 569638742 /nfs/dbraw/zinc/63/87/42/569638742.db2.gz OLSZLJNUQFTOGT-XXBNENTESA-N 1 2 498.584 2.047 40 0 JEABLO Cc1cccc(N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1C ZINC000166236999 569868082 /nfs/dbraw/zinc/86/80/82/569868082.db2.gz OAJMBNGIXIWSKQ-UHFFFAOYSA-N 1 2 459.568 2.143 40 0 JEABLO COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC[NH+]2CCOCC2)cc1OC ZINC000222732561 569889800 /nfs/dbraw/zinc/88/98/00/569889800.db2.gz IQKMMBSGLDOCBR-HXUWFJFHSA-N 1 2 469.582 2.112 40 0 JEABLO COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000222962237 569895578 /nfs/dbraw/zinc/89/55/78/569895578.db2.gz WZPRHIZOIDUAAJ-FQEVSTJZSA-N 1 2 499.608 2.121 40 0 JEABLO COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000222995198 569896444 /nfs/dbraw/zinc/89/64/44/569896444.db2.gz DOOGHHSUQGAFBN-NRFANRHFSA-N 1 2 453.583 2.494 40 0 JEABLO COc1cc(C)c(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1C ZINC000223454318 569911879 /nfs/dbraw/zinc/91/18/79/569911879.db2.gz PPKKTTCVRSAXDL-UHFFFAOYSA-N 1 2 467.613 2.357 40 0 JEABLO Cc1ccc(OCCNC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1Cl ZINC000224172735 569935314 /nfs/dbraw/zinc/93/53/14/569935314.db2.gz MKCQDIOEHZQSQA-UHFFFAOYSA-N 1 2 451.976 2.393 40 0 JEABLO COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000224952303 569964740 /nfs/dbraw/zinc/96/47/40/569964740.db2.gz YQVFQALUXQOYOQ-UHFFFAOYSA-N 1 2 484.578 2.151 40 0 JEABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C ZINC000225059236 569972530 /nfs/dbraw/zinc/97/25/30/569972530.db2.gz MAXLQVWTFMJOOU-UHFFFAOYSA-N 1 2 460.581 2.097 40 0 JEABLO Cc1cccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2=O)c1 ZINC000408614789 569974168 /nfs/dbraw/zinc/97/41/68/569974168.db2.gz ICFKMWDMIZSTJH-IBGZPJMESA-N 1 2 450.539 2.049 40 0 JEABLO O=C(COc1ccc(N2C[C@@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1)Nc1ccccc1 ZINC000408615247 569974537 /nfs/dbraw/zinc/97/45/37/569974537.db2.gz NYZSBEZNUCAFMX-IBGZPJMESA-N 1 2 461.522 2.460 40 0 JEABLO COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)c2ccccc2)cc1OC ZINC000408615897 569975159 /nfs/dbraw/zinc/97/51/59/569975159.db2.gz UIDXZKJESHRMNR-UHFFFAOYSA-N 1 2 458.540 2.302 40 0 JEABLO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCC[NH+]1CCOCC1)c1ccc(C)c(C)c1 ZINC000408618220 569976606 /nfs/dbraw/zinc/97/66/06/569976606.db2.gz DPCQPSIGYDLNKF-UHFFFAOYSA-N 1 2 475.611 2.264 40 0 JEABLO COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)Cc2ccccc2)cc1OC ZINC000408618903 569977022 /nfs/dbraw/zinc/97/70/22/569977022.db2.gz IBDUPMYAFPHKAS-UHFFFAOYSA-N 1 2 472.567 2.298 40 0 JEABLO COc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)C2CCCCC2)cc1Cl ZINC000408625891 569980430 /nfs/dbraw/zinc/98/04/30/569980430.db2.gz XKDFYSMWDHCXEJ-UHFFFAOYSA-N 1 2 474.023 2.120 40 0 JEABLO C[C@@H](C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000408704104 570023680 /nfs/dbraw/zinc/02/36/80/570023680.db2.gz JQEKAMYYXABCTO-ZGBFETHSSA-N 1 2 485.606 2.470 40 0 JEABLO Cn1c2ccc(NC(=O)C[N@@H+]3CC[C@](C)(O)[C@@H](Oc4cccc(Cl)c4)C3)cc2n(C)c1=O ZINC000257202509 570108597 /nfs/dbraw/zinc/10/85/97/570108597.db2.gz AMECSLIKMRGQKG-REWPJTCUSA-N 1 2 458.946 2.373 40 0 JEABLO Cn1c2ccc(NC(=O)C[N@H+]3CC[C@](C)(O)[C@@H](Oc4cccc(Cl)c4)C3)cc2n(C)c1=O ZINC000257202509 570108598 /nfs/dbraw/zinc/10/85/98/570108598.db2.gz AMECSLIKMRGQKG-REWPJTCUSA-N 1 2 458.946 2.373 40 0 JEABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCOC[C@H](Cc2nccn3cccc23)C1 ZINC000257209146 570110712 /nfs/dbraw/zinc/11/07/12/570110712.db2.gz BPEVXYMFGGGPJS-OAQYLSRUSA-N 1 2 464.566 2.377 40 0 JEABLO CCc1[nH+]c2ccccc2n1CCC(=O)N1CCC2(CC1)C[C@H](n1ccc(=O)[nH]c1=O)[C@@](C)(O)CO2 ZINC000257212360 570111767 /nfs/dbraw/zinc/11/17/67/570111767.db2.gz CDAWUTITGVOODJ-CPJSRVTESA-N 1 2 495.580 2.025 40 0 JEABLO CC(C)c1[nH+]c2ccccc2n1CCCC(=O)N1CC[C@@](C)(O)[C@H](n2ccc(=O)[nH]c2=O)C1 ZINC000257233963 570118198 /nfs/dbraw/zinc/11/81/98/570118198.db2.gz GRNFQKRCTUNGHE-NTKDMRAZSA-N 1 2 453.543 2.427 40 0 JEABLO Cc1ccc(F)cc1NC(=O)C[N@@H+]1CCN(S(C)(=O)=O)C[C@H](COCc2ccccc2)C1 ZINC000257269670 570129567 /nfs/dbraw/zinc/12/95/67/570129567.db2.gz MQWKTACITGLAHP-HXUWFJFHSA-N 1 2 463.575 2.483 40 0 JEABLO Cc1ccc(F)cc1NC(=O)C[N@H+]1CCN(S(C)(=O)=O)C[C@H](COCc2ccccc2)C1 ZINC000257269670 570129568 /nfs/dbraw/zinc/12/95/68/570129568.db2.gz MQWKTACITGLAHP-HXUWFJFHSA-N 1 2 463.575 2.483 40 0 JEABLO CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@H]2CCCC[N@@H+]2CC(=O)Nc2ccn(C)n2)n1 ZINC000257284553 570134084 /nfs/dbraw/zinc/13/40/84/570134084.db2.gz PDCQXLXJWDIMLB-LJQANCHMSA-N 1 2 462.558 2.208 40 0 JEABLO CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@H]2CCCC[N@H+]2CC(=O)Nc2ccn(C)n2)n1 ZINC000257284553 570134085 /nfs/dbraw/zinc/13/40/85/570134085.db2.gz PDCQXLXJWDIMLB-LJQANCHMSA-N 1 2 462.558 2.208 40 0 JEABLO Cc1cc2[nH]c(CCC(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3ccc(N)nc3=O)CO4)[nH+]c2cc1C ZINC000257293574 570136547 /nfs/dbraw/zinc/13/65/47/570136547.db2.gz QQDWQEFIGBHNKN-CJFMBICVSA-N 1 2 494.596 2.025 40 0 JEABLO COc1ccc([C@@H]2CN(C(C)=O)CCN2C(=O)c2cccc(OCC[NH+]3CCOCC3)c2)cc1 ZINC000257302063 570139010 /nfs/dbraw/zinc/13/90/10/570139010.db2.gz SBFMKQWLKSBRNX-VWLOTQADSA-N 1 2 467.566 2.452 40 0 JEABLO CO[C@H]1C[N@H+](CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC[C@@]12CCCO2 ZINC000257325973 570146199 /nfs/dbraw/zinc/14/61/99/570146199.db2.gz WVFMYDXNANQXKX-UNMCSNQZSA-N 1 2 451.589 2.070 40 0 JEABLO CO[C@H]1C[N@@H+](CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC[C@@]12CCCO2 ZINC000257325973 570146201 /nfs/dbraw/zinc/14/62/01/570146201.db2.gz WVFMYDXNANQXKX-UNMCSNQZSA-N 1 2 451.589 2.070 40 0 JEABLO Cc1nc(C[NH+]2CCC3(CC2)c2nnc(C(=O)NCCc4ccccc4)n2CCN3C)cs1 ZINC000306134903 570178370 /nfs/dbraw/zinc/17/83/70/570178370.db2.gz OBECVHGKLVKFGF-UHFFFAOYSA-N 1 2 465.627 2.452 40 0 JEABLO C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000409253901 570186568 /nfs/dbraw/zinc/18/65/68/570186568.db2.gz YLLZMJYPUAPUKK-OAHLLOKOSA-N 1 2 465.959 2.080 40 0 JEABLO Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCC[NH+]4CCOCC4)CC3=O)cc2)c(C)c1 ZINC000408582567 570207018 /nfs/dbraw/zinc/20/70/18/570207018.db2.gz XBZCLXCZYYPXIF-OAQYLSRUSA-N 1 2 494.592 2.122 40 0 JEABLO O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NCC[NH+]1CCOCC1 ZINC000408588744 570208614 /nfs/dbraw/zinc/20/86/14/570208614.db2.gz DVPSKGUXBNIOGR-UHFFFAOYSA-N 1 2 487.500 2.333 40 0 JEABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccc(OC(F)(F)F)cc3)C2)C(=O)N1Cc1ccccc1F ZINC000225389955 291477349 /nfs/dbraw/zinc/47/73/49/291477349.db2.gz ZJLVIONCGGYQKH-XLIONFOSSA-N 1 2 493.457 2.283 40 0 biogenic,in-vitro JEABLO COc1ccc(CC(=O)NC2CC[NH+](CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1OC ZINC000012644621 195073443 /nfs/dbraw/zinc/07/34/43/195073443.db2.gz QRGWELAXMCYFCR-UHFFFAOYSA-N 1 2 455.511 2.194 40 0 JEABLO Cc1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000020638856 195192454 /nfs/dbraw/zinc/19/24/54/195192454.db2.gz PSVREOLTIHFCRZ-QFIPXVFZSA-N 1 2 484.000 2.126 40 0 JEABLO Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000020638794 195192604 /nfs/dbraw/zinc/19/26/04/195192604.db2.gz ZVYAMPVRCFTPQF-QFIPXVFZSA-N 1 2 484.000 2.126 40 0 JEABLO Cc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000020638972 195192614 /nfs/dbraw/zinc/19/26/14/195192614.db2.gz JIWFQPYTHNOKPP-JOCHJYFZSA-N 1 2 484.000 2.126 40 0 JEABLO CC(C)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020803055 195227914 /nfs/dbraw/zinc/22/79/14/195227914.db2.gz ISHUXSJOCIQGRZ-XMMPIXPASA-N 1 2 477.609 2.288 40 0 JEABLO COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(O)CC3)c(=O)[nH]c2c1 ZINC000057594721 195352056 /nfs/dbraw/zinc/35/20/56/195352056.db2.gz ZFKXIZCGJOBDIM-JOCHJYFZSA-N 1 2 464.501 2.257 40 0 JEABLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000004772415 523909216 /nfs/dbraw/zinc/90/92/16/523909216.db2.gz YSCJAZHVBGBAJL-MOPGFXCFSA-N 1 2 455.515 2.227 40 0 JEABLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000004772415 523909222 /nfs/dbraw/zinc/90/92/22/523909222.db2.gz YSCJAZHVBGBAJL-MOPGFXCFSA-N 1 2 455.515 2.227 40 0 JEABLO Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c(C)c1 ZINC000022609518 525088063 /nfs/dbraw/zinc/08/80/63/525088063.db2.gz SLRAIPOHMSOJHR-HSZRJFAPSA-N 1 2 498.027 2.435 40 0 JEABLO Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(C)c1 ZINC000022609522 525089320 /nfs/dbraw/zinc/08/93/20/525089320.db2.gz PNEXHOHLDHGIJG-QHCPKHFHSA-N 1 2 498.027 2.435 40 0 JEABLO Cc1ccc(NC(=O)c2ccc(Cn3cc[nH+]c3)cc2)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000044919611 525238933 /nfs/dbraw/zinc/23/89/33/525238933.db2.gz OJHNICXTJSXBDI-UHFFFAOYSA-N 1 2 453.568 2.428 40 0 JEABLO O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cc[nH+]c2)cc1)C1CCCCC1 ZINC000004147832 527074748 /nfs/dbraw/zinc/07/47/48/527074748.db2.gz XOJAGXFUJQFCJL-UWHLTILDSA-N 1 2 465.514 2.055 40 0 biogenic,in-vitro JEABLO CC(C)[C@H](c1nnnn1C(C)(C)C)[N@H+](CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498788 555424758 /nfs/dbraw/zinc/42/47/58/555424758.db2.gz XDRNUGAIADGNSU-HXUWFJFHSA-N 1 2 456.547 2.232 40 0 JEABLO CC(C)[C@H](c1nnnn1C(C)(C)C)[N@@H+](CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498788 555424761 /nfs/dbraw/zinc/42/47/61/555424761.db2.gz XDRNUGAIADGNSU-HXUWFJFHSA-N 1 2 456.547 2.232 40 0 JEABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cccc(Cl)c1 ZINC000025380523 556210960 /nfs/dbraw/zinc/21/09/60/556210960.db2.gz QXNUVPCTSUIYFI-UHFFFAOYSA-N 1 2 465.959 2.179 40 0 JEABLO CSc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1C(=O)N1CCOCC1 ZINC000026117362 556246948 /nfs/dbraw/zinc/24/69/48/556246948.db2.gz KZMKVADDWWXBJK-UHFFFAOYSA-N 1 2 475.636 2.387 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000019817853 556384506 /nfs/dbraw/zinc/38/45/06/556384506.db2.gz ZFLJKGSNCGBFPH-FCHUYYIVSA-N 1 2 466.538 2.232 40 0 JEABLO Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1Cl ZINC000019818712 556386962 /nfs/dbraw/zinc/38/69/62/556386962.db2.gz BORJFUDELAMUAJ-JOCHJYFZSA-N 1 2 484.000 2.126 40 0 JEABLO Cc1cc(C)cc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000019821012 556391516 /nfs/dbraw/zinc/39/15/16/556391516.db2.gz IIKGQRYGQQHMPE-QHCPKHFHSA-N 1 2 498.027 2.435 40 0 JEABLO COc1ccc(NC(=O)Cn2c(C)nc3c(c2=O)C[N@H+](CC(=O)Nc2ccc(OC)cc2)CC3)cc1 ZINC000072337903 569703420 /nfs/dbraw/zinc/70/34/20/569703420.db2.gz VPVWHQJMJWSVRU-UHFFFAOYSA-N 1 2 491.548 2.204 40 0 JEABLO COc1ccc(NC(=O)Cn2c(C)nc3c(c2=O)C[N@@H+](CC(=O)Nc2ccc(OC)cc2)CC3)cc1 ZINC000072337903 569703424 /nfs/dbraw/zinc/70/34/24/569703424.db2.gz VPVWHQJMJWSVRU-UHFFFAOYSA-N 1 2 491.548 2.204 40 0 JEABLO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 ZINC000103155631 569833513 /nfs/dbraw/zinc/83/35/13/569833513.db2.gz ZJAZNLKEDYBZKW-HTAPYJJXSA-N 1 2 489.569 2.288 40 0 JEABLO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 ZINC000103155631 569833514 /nfs/dbraw/zinc/83/35/14/569833514.db2.gz ZJAZNLKEDYBZKW-HTAPYJJXSA-N 1 2 489.569 2.288 40 0 JEABLO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 ZINC000103155631 569833515 /nfs/dbraw/zinc/83/35/15/569833515.db2.gz ZJAZNLKEDYBZKW-HTAPYJJXSA-N 1 2 489.569 2.288 40 0 JEABLO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 ZINC000103155631 569833516 /nfs/dbraw/zinc/83/35/16/569833516.db2.gz ZJAZNLKEDYBZKW-HTAPYJJXSA-N 1 2 489.569 2.288 40 0 JEABLO COc1cccc(C[N@@H+]2Cc3ccccc3[C@@]23CO[C@H](C(=O)NCCN2CCOCC2)C3)c1 ZINC000107181353 569856332 /nfs/dbraw/zinc/85/63/32/569856332.db2.gz ONHOUVPMMDKVRP-AZGAKELHSA-N 1 2 451.567 2.144 40 0 JEABLO COc1cccc(C[N@H+]2Cc3ccccc3[C@@]23CO[C@H](C(=O)NCCN2CCOCC2)C3)c1 ZINC000107181353 569856333 /nfs/dbraw/zinc/85/63/33/569856333.db2.gz ONHOUVPMMDKVRP-AZGAKELHSA-N 1 2 451.567 2.144 40 0 JEABLO Cc1ccc(N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1Cl ZINC000164444079 569867966 /nfs/dbraw/zinc/86/79/66/569867966.db2.gz JPSNSZQKSMBZII-UHFFFAOYSA-N 1 2 479.986 2.488 40 0 JEABLO COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC000222916162 569894324 /nfs/dbraw/zinc/89/43/24/569894324.db2.gz AUYRQXCCCNURTH-KRWDZBQOSA-N 1 2 461.584 2.272 40 0 JEABLO COc1ccccc1N(CCCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O ZINC000223233678 569904386 /nfs/dbraw/zinc/90/43/86/569904386.db2.gz CNLDGJAZICIANH-UHFFFAOYSA-N 1 2 489.594 2.315 40 0 JEABLO COc1ccc(N(CCCC(=O)NCc2ccccc2C[NH+]2CCOCC2)S(C)(=O)=O)cc1 ZINC000223438239 569911426 /nfs/dbraw/zinc/91/14/26/569911426.db2.gz VDRRPQQXCCYBQB-UHFFFAOYSA-N 1 2 475.611 2.390 40 0 JEABLO COc1cc(C)c(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c(C)c1 ZINC000223882418 569926139 /nfs/dbraw/zinc/92/61/39/569926139.db2.gz FMDSBBBBEJGCNG-UHFFFAOYSA-N 1 2 467.613 2.357 40 0 JEABLO C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCC[NH+]2CCOCC2)c(Cl)c1)c1ccccc1 ZINC000408598107 569967948 /nfs/dbraw/zinc/96/79/48/569967948.db2.gz ZXQJKBDPAXCGOR-KRWDZBQOSA-N 1 2 482.002 2.207 40 0 JEABLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)CC1 ZINC000225009006 569968971 /nfs/dbraw/zinc/96/89/71/569968971.db2.gz DKAXIMHDKCYYFG-UHFFFAOYSA-N 1 2 479.002 2.365 40 0 JEABLO CS(=O)(=O)N(CC(=O)NCC[NH+]1CCOCC1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000408602850 569969640 /nfs/dbraw/zinc/96/96/40/569969640.db2.gz CXEKUDIIXAJOHB-UHFFFAOYSA-N 1 2 475.655 2.369 40 0 JEABLO COC(=O)c1c(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)sc2c1CC[N@H+](C)C2 ZINC000408605842 569970957 /nfs/dbraw/zinc/97/09/57/569970957.db2.gz KDFLYVKNJYKPPI-UHFFFAOYSA-N 1 2 479.580 2.130 40 0 JEABLO COC(=O)c1c(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)sc2c1CC[N@@H+](C)C2 ZINC000408605842 569970959 /nfs/dbraw/zinc/97/09/59/569970959.db2.gz KDFLYVKNJYKPPI-UHFFFAOYSA-N 1 2 479.580 2.130 40 0 JEABLO O=C(NCC[NH+]1CCOCC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408606912 569971314 /nfs/dbraw/zinc/97/13/14/569971314.db2.gz PIWHIIWATSLBQA-IBGZPJMESA-N 1 2 486.421 2.331 40 0 JEABLO O=C(NCC[NH+]1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1 ZINC000408615963 569975143 /nfs/dbraw/zinc/97/51/43/569975143.db2.gz UXHVCIZWJHYFOH-KRWDZBQOSA-N 1 2 470.957 2.394 40 0 JEABLO Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408636095 569986354 /nfs/dbraw/zinc/98/63/54/569986354.db2.gz RWGZTXPIRRWWHL-VMPITWQZSA-N 1 2 499.633 2.252 40 0 JEABLO Cc1c(Cl)cccc1N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O ZINC000409024280 570103883 /nfs/dbraw/zinc/10/38/83/570103883.db2.gz JBUVTOWAUWDJDC-UHFFFAOYSA-N 1 2 479.986 2.488 40 0 JEABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccccc3OCCN3CCCC3=O)CC[N@@H+]2C)c1 ZINC000257203213 570108888 /nfs/dbraw/zinc/10/88/88/570108888.db2.gz APCBQBLBTPMDML-QFIPXVFZSA-N 1 2 464.566 2.176 40 0 JEABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccccc3OCCN3CCCC3=O)CC[N@H+]2C)c1 ZINC000257203213 570108889 /nfs/dbraw/zinc/10/88/89/570108889.db2.gz APCBQBLBTPMDML-QFIPXVFZSA-N 1 2 464.566 2.176 40 0 JEABLO CN(C[C@@]1(O)CCN(c2cccc3[nH+]ccn32)C1)C(=O)c1ccc(OCCN2CCCC2=O)cc1 ZINC000257209726 570110984 /nfs/dbraw/zinc/11/09/84/570110984.db2.gz BRQOBEACIPWNJS-SANMLTNESA-N 1 2 477.565 2.049 40 0 JEABLO Cc1[nH+]c2ccccc2n1CCCC(=O)N1CCC2(CC1)C[C@H](n1ccc(=O)[nH]c1=O)[C@@](C)(O)CO2 ZINC000257228931 570116746 /nfs/dbraw/zinc/11/67/46/570116746.db2.gz FVXKRUAWRZFTEW-OFVILXPXSA-N 1 2 495.580 2.161 40 0 JEABLO COc1ccc([C@H]2CN(C(=O)c3ccccc3OCC[NH+]3CCOCC3)CCN2C(C)=O)cc1 ZINC000257254281 570124552 /nfs/dbraw/zinc/12/45/52/570124552.db2.gz KCLIZDWGSNZVAX-XMMPIXPASA-N 1 2 467.566 2.452 40 0 JEABLO CN(C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)CCCN1C(=O)NC2(CCCC2)C1=O ZINC000257254120 570124555 /nfs/dbraw/zinc/12/45/55/570124555.db2.gz KBRWACOYMHOCPG-VWLOTQADSA-N 1 2 494.596 2.064 40 0 JEABLO CS(=O)(=O)N1CC[N@H+](Cc2ccnc(N3CCCCC3)n2)C[C@@H](COc2ccccc2)C1 ZINC000257261594 570126919 /nfs/dbraw/zinc/12/69/19/570126919.db2.gz LIADLEZZBASLTE-HXUWFJFHSA-N 1 2 459.616 2.239 40 0 JEABLO CS(=O)(=O)N1CC[N@@H+](Cc2ccnc(N3CCCCC3)n2)C[C@@H](COc2ccccc2)C1 ZINC000257261594 570126920 /nfs/dbraw/zinc/12/69/20/570126920.db2.gz LIADLEZZBASLTE-HXUWFJFHSA-N 1 2 459.616 2.239 40 0 JEABLO Cc1[nH]c(=O)[nH]c1C(=O)CCCCC(=O)N(C)C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1 ZINC000257342763 570151088 /nfs/dbraw/zinc/15/10/88/570151088.db2.gz ZQBNQWOLTUDGTC-RUZDIDTESA-N 1 2 480.569 2.188 40 0 JEABLO CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000409205721 570167059 /nfs/dbraw/zinc/16/70/59/570167059.db2.gz FHWZHGXTCLSCLI-GOSISDBHSA-N 1 2 489.594 2.215 40 0 JEABLO CCc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCC[NH+]4CCOCC4)CC3=O)cc2)cc1 ZINC000408577952 570206263 /nfs/dbraw/zinc/20/62/63/570206263.db2.gz JQEMSIFELDZSQY-NRFANRHFSA-N 1 2 494.592 2.068 40 0 JEABLO N=C1NC(=[NH2+])N[C@@H](c2ccc(Cl)cc2)N1c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000004628012 194392785 /nfs/dbraw/zinc/39/27/85/194392785.db2.gz XHNFAKQGACPDTB-MRXNPFEDSA-N 1 2 456.919 2.079 40 0 in-vitro JEABLO Cc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000020638969 195192626 /nfs/dbraw/zinc/19/26/26/195192626.db2.gz JIWFQPYTHNOKPP-QFIPXVFZSA-N 1 2 484.000 2.126 40 0 JEABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)ccc3[nH]c2=O)[NH+]2CCC(O)CC2)cc1 ZINC000057594523 195351779 /nfs/dbraw/zinc/35/17/79/195351779.db2.gz AMECHQQNCJCGLF-QHCPKHFHSA-N 1 2 476.537 2.126 40 0 JEABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3[nH]c2=O)[NH+]2CCC(O)CC2)cc1 ZINC000057594706 195351993 /nfs/dbraw/zinc/35/19/93/195351993.db2.gz VJVWJWLPCRCKPG-HSZRJFAPSA-N 1 2 476.537 2.126 40 0 JEABLO COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(O)CC3)cc2c1 ZINC000057594534 195352211 /nfs/dbraw/zinc/35/22/11/195352211.db2.gz HPPIMYRSUZPSPG-JOCHJYFZSA-N 1 2 464.501 2.257 40 0 JEABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)[NH+]1CCC(O)CC1)OCO3 ZINC000057595070 195352493 /nfs/dbraw/zinc/35/24/93/195352493.db2.gz XHPBXDFBUGRBLK-NRFANRHFSA-N 1 2 452.515 2.295 40 0 JEABLO O=c1[nH]c2cc3c(cc2cc1C[N@H+](CCCO)Cc1nnnn1C1CCCCC1)OCCO3 ZINC000057640502 195354250 /nfs/dbraw/zinc/35/42/50/195354250.db2.gz XYKSHNMMPPILOK-UHFFFAOYSA-N 1 2 454.531 2.176 40 0 JEABLO O=c1[nH]c2cc3c(cc2cc1C[N@@H+](CCCO)Cc1nnnn1C1CCCCC1)OCCO3 ZINC000057640502 195354253 /nfs/dbraw/zinc/35/42/53/195354253.db2.gz XYKSHNMMPPILOK-UHFFFAOYSA-N 1 2 454.531 2.176 40 0 JEABLO COc1ccc(Cn2c(N)c(C(=O)NCC[NH+]3CCOCC3)c3nc4ccccc4nc32)cc1 ZINC000016778262 524257794 /nfs/dbraw/zinc/25/77/94/524257794.db2.gz PBVTXYCMEZWZOF-UHFFFAOYSA-N 1 2 460.538 2.286 40 0 JEABLO CS(=O)(=O)N(CCCC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc2c(c1)OCO2 ZINC000022520743 525154873 /nfs/dbraw/zinc/15/48/73/525154873.db2.gz PADLLBHCQCSYSL-UHFFFAOYSA-N 1 2 456.524 2.464 40 0 JEABLO C[C@H](C(=O)NCc1ccc(-n2cc[nH+]c2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000020486193 526077299 /nfs/dbraw/zinc/07/72/99/526077299.db2.gz SFEHDROBCSGANG-MRXNPFEDSA-N 1 2 456.524 2.114 40 0 JEABLO O=C(NCCCn1cc[nH+]c1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 ZINC000044899659 526289670 /nfs/dbraw/zinc/28/96/70/526289670.db2.gz XLYYEKFLEXWSJM-UHFFFAOYSA-N 1 2 469.405 2.394 40 0 JEABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCCCC1)OCCO3 ZINC000006445235 554539688 /nfs/dbraw/zinc/53/96/88/554539688.db2.gz CBCGIPGYZBYNEK-HRAATJIYSA-N 1 2 452.515 2.040 40 0 JEABLO COCCn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 ZINC000013498814 555425173 /nfs/dbraw/zinc/42/51/73/555425173.db2.gz FZEOVGWFIBJPOW-WMZHIEFXSA-N 1 2 498.584 2.311 40 0 JEABLO COCCn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 ZINC000013498814 555425177 /nfs/dbraw/zinc/42/51/77/555425177.db2.gz FZEOVGWFIBJPOW-WMZHIEFXSA-N 1 2 498.584 2.311 40 0 JEABLO CCC[C@H](c1nnnn1CC(=O)OCC)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013501034 555446709 /nfs/dbraw/zinc/44/67/09/555446709.db2.gz XXUBXCHLLNLDEC-HXUWFJFHSA-N 1 2 456.547 2.112 40 0 JEABLO CCC[C@H](c1nnnn1CC(=O)OCC)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013501034 555446710 /nfs/dbraw/zinc/44/67/10/555446710.db2.gz XXUBXCHLLNLDEC-HXUWFJFHSA-N 1 2 456.547 2.112 40 0 JEABLO CCC[C@H](c1nnnn1CC(=O)OCC)[N@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013501062 555446813 /nfs/dbraw/zinc/44/68/13/555446813.db2.gz CVEMSHFATOTVTK-OAQYLSRUSA-N 1 2 486.573 2.202 40 0 JEABLO CCC[C@H](c1nnnn1CC(=O)OCC)[N@@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013501062 555446815 /nfs/dbraw/zinc/44/68/15/555446815.db2.gz CVEMSHFATOTVTK-OAQYLSRUSA-N 1 2 486.573 2.202 40 0 JEABLO O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000019934300 555551665 /nfs/dbraw/zinc/55/16/65/555551665.db2.gz KBHUNPZGZQHXDK-UHFFFAOYSA-N 1 2 453.524 2.362 40 0 JEABLO COc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCC(C)C)c(=O)[nH]c2cc1OC ZINC000019941010 555559773 /nfs/dbraw/zinc/55/97/73/555559773.db2.gz OEYNKMFIHNESBK-UHFFFAOYSA-N 1 2 462.616 2.210 40 0 JEABLO CS(=O)(=O)N(CCCC(=O)NCc1ccccc1-n1cc[nH+]c1)c1ccc2c(c1)OCO2 ZINC000020038642 555612454 /nfs/dbraw/zinc/61/24/54/555612454.db2.gz NCTHBAQSSWSXIW-UHFFFAOYSA-N 1 2 456.524 2.464 40 0 JEABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000020121392 555655386 /nfs/dbraw/zinc/65/53/86/555655386.db2.gz NFTSIGQBJYZZLX-LADGPHEKSA-N 1 2 495.628 2.288 40 0 JEABLO CCN(c1cc(OC)c(OC)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1)S(C)(=O)=O ZINC000022252154 555900702 /nfs/dbraw/zinc/90/07/02/555900702.db2.gz KLISHYSMKGFVRR-UHFFFAOYSA-N 1 2 461.584 2.448 40 0 JEABLO CN(CC(=O)NCc1ccccc1C[NH+]1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000018213999 556311527 /nfs/dbraw/zinc/31/15/27/556311527.db2.gz GGZXMPHKYJIBPS-UHFFFAOYSA-N 1 2 451.976 2.109 40 0 JEABLO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3C[NH+]3CCOCC3)CC2)cc1 ZINC000018213952 556311612 /nfs/dbraw/zinc/31/16/12/556311612.db2.gz SUJJRLJWFDMEFI-UHFFFAOYSA-N 1 2 487.622 2.245 40 0 JEABLO O=C(c1ccc(CS(=O)(=O)N2CCCC2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000030868099 556383888 /nfs/dbraw/zinc/38/38/88/556383888.db2.gz LESGDHOKKFDZKE-UHFFFAOYSA-N 1 2 471.579 2.299 40 0 JEABLO NC(=O)C1CCN(c2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccc(CO)o4)n3)cn2)CC1 ZINC000035425344 560080195 /nfs/dbraw/zinc/08/01/95/560080195.db2.gz NESKUYNZUSVQBQ-IBGZPJMESA-N 1 2 452.515 2.256 40 0 biogenic,in-vitro JEABLO NC(=O)C1CCN(c2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccc(CO)o4)n3)cn2)CC1 ZINC000035425344 560080197 /nfs/dbraw/zinc/08/01/97/560080197.db2.gz NESKUYNZUSVQBQ-IBGZPJMESA-N 1 2 452.515 2.256 40 0 biogenic,in-vitro JEABLO COc1cc(OC)c(NC(=O)CSc2nc(C)c(C[NH+]3CCOCC3)c(=O)[nH]2)cc1Cl ZINC000071195235 569696114 /nfs/dbraw/zinc/69/61/14/569696114.db2.gz BYMSIIQNPJZRAC-UHFFFAOYSA-N 1 2 468.963 2.312 40 0 JEABLO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 ZINC000103155635 569833503 /nfs/dbraw/zinc/83/35/03/569833503.db2.gz ZJAZNLKEDYBZKW-VGOFRKELSA-N 1 2 489.569 2.288 40 0 JEABLO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 ZINC000103155635 569833504 /nfs/dbraw/zinc/83/35/04/569833504.db2.gz ZJAZNLKEDYBZKW-VGOFRKELSA-N 1 2 489.569 2.288 40 0 JEABLO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 ZINC000103155635 569833505 /nfs/dbraw/zinc/83/35/05/569833505.db2.gz ZJAZNLKEDYBZKW-VGOFRKELSA-N 1 2 489.569 2.288 40 0 JEABLO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 ZINC000103155635 569833506 /nfs/dbraw/zinc/83/35/06/569833506.db2.gz ZJAZNLKEDYBZKW-VGOFRKELSA-N 1 2 489.569 2.288 40 0 JEABLO Cc1cc(C)cc(N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1 ZINC000138632289 569866113 /nfs/dbraw/zinc/86/61/13/569866113.db2.gz ZEAMFVIVLCVGGI-UHFFFAOYSA-N 1 2 459.568 2.143 40 0 JEABLO COC(=O)c1cn(C(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)c2ccccc12 ZINC000222629630 569887314 /nfs/dbraw/zinc/88/73/14/569887314.db2.gz JDQVBOVPRKSNID-UHFFFAOYSA-N 1 2 455.536 2.194 40 0 JEABLO COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC000222916086 569894294 /nfs/dbraw/zinc/89/42/94/569894294.db2.gz AUYRQXCCCNURTH-QGZVFWFLSA-N 1 2 461.584 2.272 40 0 JEABLO COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000222995260 569896438 /nfs/dbraw/zinc/89/64/38/569896438.db2.gz DOOGHHSUQGAFBN-OAQYLSRUSA-N 1 2 453.583 2.494 40 0 JEABLO COC(=O)c1c(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)sc2c1CC[N@H+](C)C2 ZINC000408601630 569969143 /nfs/dbraw/zinc/96/91/43/569969143.db2.gz AYAIKDCSUDIBOJ-UHFFFAOYSA-N 1 2 455.533 2.066 40 0 JEABLO COC(=O)c1c(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)sc2c1CC[N@@H+](C)C2 ZINC000408601630 569969144 /nfs/dbraw/zinc/96/91/44/569969144.db2.gz AYAIKDCSUDIBOJ-UHFFFAOYSA-N 1 2 455.533 2.066 40 0 JEABLO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000408616534 569975550 /nfs/dbraw/zinc/97/55/50/569975550.db2.gz AEBSAJMNMVTAHC-UHFFFAOYSA-N 1 2 489.594 2.169 40 0 JEABLO CCn1c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CC[NH+](C)CC4)c3)cc2sc1=O ZINC000225113942 569975633 /nfs/dbraw/zinc/97/56/33/569975633.db2.gz QSRQZHHABYVNOO-UHFFFAOYSA-N 1 2 460.581 2.271 40 0 JEABLO COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408617015 569975967 /nfs/dbraw/zinc/97/59/67/569975967.db2.gz BZSHKVBZTYQVDU-OAHLLOKOSA-N 1 2 495.985 2.089 40 0 JEABLO COc1ccc(N(CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(C)(=O)=O)c(OC)c1 ZINC000408629527 569981610 /nfs/dbraw/zinc/98/16/10/569981610.db2.gz CTPOGHKARPUXDY-JXMROGBWSA-N 1 2 473.595 2.327 40 0 JEABLO C[NH+]1CCC(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)CC1 ZINC000225409439 569995357 /nfs/dbraw/zinc/99/53/57/569995357.db2.gz BHDFAEMDTYDKIZ-UHFFFAOYSA-N 1 2 450.373 2.470 40 0 JEABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1 ZINC000225903236 570026607 /nfs/dbraw/zinc/02/66/07/570026607.db2.gz BIBCJMPPMMHPRQ-UHFFFAOYSA-N 1 2 496.685 2.022 40 0 JEABLO C[C@@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225904594 570026804 /nfs/dbraw/zinc/02/68/04/570026804.db2.gz JMWVEBLVDIQJMZ-MRXNPFEDSA-N 1 2 474.660 2.415 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](C)c3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000253498838 570100688 /nfs/dbraw/zinc/10/06/88/570100688.db2.gz ZEOCTAOAZJBHRP-OXJNMPFZSA-N 1 2 456.547 2.450 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](C)c3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000253498838 570100689 /nfs/dbraw/zinc/10/06/89/570100689.db2.gz ZEOCTAOAZJBHRP-OXJNMPFZSA-N 1 2 456.547 2.450 40 0 JEABLO Cc1cc(Cl)ccc1N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O ZINC000409023451 570103719 /nfs/dbraw/zinc/10/37/19/570103719.db2.gz YBSBAJUOWREAEJ-UHFFFAOYSA-N 1 2 479.986 2.488 40 0 JEABLO CN(C[C@]1(O)CCN(c2cccc3[nH+]ccn32)C1)C(=O)c1ccc(OCCN2CCCC2=O)cc1 ZINC000257209725 570111007 /nfs/dbraw/zinc/11/10/07/570111007.db2.gz BRQOBEACIPWNJS-AREMUKBSSA-N 1 2 477.565 2.049 40 0 JEABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)C(C)(C)NC(=O)Cc3cccc(F)c3)CC[N@@H+]2C)c1 ZINC000257214298 570112384 /nfs/dbraw/zinc/11/23/84/570112384.db2.gz CLMRBDIDUTVYBN-NRFANRHFSA-N 1 2 454.546 2.138 40 0 JEABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)C(C)(C)NC(=O)Cc3cccc(F)c3)CC[N@H+]2C)c1 ZINC000257214298 570112385 /nfs/dbraw/zinc/11/23/85/570112385.db2.gz CLMRBDIDUTVYBN-NRFANRHFSA-N 1 2 454.546 2.138 40 0 JEABLO CCn1c2ccc(NC(=O)C[NH+]3CCC4(CC3)CCC(C)(C)N(S(C)(=O)=O)C4)cc2oc1=O ZINC000257246538 570121989 /nfs/dbraw/zinc/12/19/89/570121989.db2.gz IUPCDLOLZHZUPA-UHFFFAOYSA-N 1 2 478.615 2.469 40 0 JEABLO CCCn1c2ccc(NC(=O)CN3CC[N@H+](C)[C@H](c4cccc(C(=O)NC)c4)C3)cc2oc1=O ZINC000257265904 570128288 /nfs/dbraw/zinc/12/82/88/570128288.db2.gz MAVGVPLPKBONGJ-NRFANRHFSA-N 1 2 465.554 2.291 40 0 JEABLO CCCn1c2ccc(NC(=O)CN3CC[N@@H+](C)[C@H](c4cccc(C(=O)NC)c4)C3)cc2oc1=O ZINC000257265904 570128290 /nfs/dbraw/zinc/12/82/90/570128290.db2.gz MAVGVPLPKBONGJ-NRFANRHFSA-N 1 2 465.554 2.291 40 0 JEABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCOC[C@H](Cc2nccn3cccc23)C1 ZINC000257286148 570134464 /nfs/dbraw/zinc/13/44/64/570134464.db2.gz PKMJYAQFPBYCDL-OAQYLSRUSA-N 1 2 464.566 2.377 40 0 JEABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCOC[C@@H](Cc2nccn3cccc23)C1 ZINC000257286147 570134524 /nfs/dbraw/zinc/13/45/24/570134524.db2.gz PKMJYAQFPBYCDL-NRFANRHFSA-N 1 2 464.566 2.377 40 0 JEABLO COc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000001357361 194101377 /nfs/dbraw/zinc/10/13/77/194101377.db2.gz IHGIWBKBFLJBGX-UHFFFAOYSA-N 1 2 478.534 2.494 40 0 JEABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCCCCC1)OCO3 ZINC000008617350 194472170 /nfs/dbraw/zinc/47/21/70/194472170.db2.gz OGDDSGHWIILRTD-HRAATJIYSA-N 1 2 452.515 2.388 40 0 JEABLO CC(C)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000020803070 195228044 /nfs/dbraw/zinc/22/80/44/195228044.db2.gz WGAWMRGWLZKDIX-XMMPIXPASA-N 1 2 495.599 2.427 40 0 JEABLO Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1C ZINC000020802959 195228121 /nfs/dbraw/zinc/22/81/21/195228121.db2.gz AMZTYLHBJUWYLV-HSZRJFAPSA-N 1 2 498.027 2.435 40 0 JEABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 ZINC000057641365 195355577 /nfs/dbraw/zinc/35/55/77/195355577.db2.gz JOCSDIWSRUYDCE-AZUAARDMSA-N 1 2 484.557 2.065 40 0 JEABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 ZINC000057641365 195355579 /nfs/dbraw/zinc/35/55/79/195355579.db2.gz JOCSDIWSRUYDCE-AZUAARDMSA-N 1 2 484.557 2.065 40 0 JEABLO CCN(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000039986835 520313163 /nfs/dbraw/zinc/31/31/63/520313163.db2.gz XGXZVVZVUPETBW-UHFFFAOYSA-N 1 2 459.568 2.079 40 0 JEABLO CC1CC[NH+]([C@@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000006148975 521034776 /nfs/dbraw/zinc/03/47/76/521034776.db2.gz ZVJVSEYJRFNHDP-HTAPYJJXSA-N 1 2 466.542 2.286 40 0 JEABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000033937270 521195846 /nfs/dbraw/zinc/19/58/46/521195846.db2.gz DDWQJYFTXJHBNT-TZIWHRDSSA-N 1 2 498.584 2.191 40 0 JEABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000033937270 521195860 /nfs/dbraw/zinc/19/58/60/521195860.db2.gz DDWQJYFTXJHBNT-TZIWHRDSSA-N 1 2 498.584 2.191 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000019817922 521280150 /nfs/dbraw/zinc/28/01/50/521280150.db2.gz CZGHARDJSDWURK-FGZHOGPDSA-N 1 2 484.528 2.371 40 0 JEABLO CCCc1nn(C)c2c1nc(-c1cc(C(=O)CN3CC[NH+](CCO)CC3)ccc1OCC)[nH]c2=S ZINC000044136419 521556704 /nfs/dbraw/zinc/55/67/04/521556704.db2.gz GOXVEZHZFNNJSU-UHFFFAOYSA-N 1 2 498.653 2.463 40 0 in-vitro JEABLO Cc1cc(C)cc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000019821015 524423615 /nfs/dbraw/zinc/42/36/15/524423615.db2.gz IIKGQRYGQQHMPE-HSZRJFAPSA-N 1 2 498.027 2.435 40 0 JEABLO COc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1OC ZINC000016187590 525001007 /nfs/dbraw/zinc/00/10/07/525001007.db2.gz HEWNJCDLXBDDFE-JXMROGBWSA-N 1 2 473.595 2.182 40 0 JEABLO O=C(NCc1ccccc1-n1cc[nH+]c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000020451681 526740992 /nfs/dbraw/zinc/74/09/92/526740992.db2.gz PUWOXLFLZUJGCW-UHFFFAOYSA-N 1 2 460.943 2.477 40 0 JEABLO Cc1cc(I)ccc1Nc1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1 ZINC000000872559 553810556 /nfs/dbraw/zinc/81/05/56/553810556.db2.gz IOOVSBMBVKWSOG-UHFFFAOYSA-N 1 2 482.326 2.201 40 0 JEABLO Cc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)Cc3nnnn3Cc3ccccc3)cc2c1 ZINC000000925801 553861787 /nfs/dbraw/zinc/86/17/87/553861787.db2.gz CNESBXSGPVNVBM-UHFFFAOYSA-N 1 2 473.581 2.206 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)Cc3nnnn3C3CCCC3)cc2c1 ZINC000000927964 553865192 /nfs/dbraw/zinc/86/51/92/553865192.db2.gz KNNZZMYBUOMMKF-UHFFFAOYSA-N 1 2 481.601 2.363 40 0 JEABLO CC(C)[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498807 555425066 /nfs/dbraw/zinc/42/50/66/555425066.db2.gz OLSZLJNUQFTOGT-CVDCTZTESA-N 1 2 498.584 2.047 40 0 JEABLO CC(C)[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498807 555425071 /nfs/dbraw/zinc/42/50/71/555425071.db2.gz OLSZLJNUQFTOGT-CVDCTZTESA-N 1 2 498.584 2.047 40 0 JEABLO CC(C)[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498806 555425199 /nfs/dbraw/zinc/42/51/99/555425199.db2.gz OLSZLJNUQFTOGT-WMZHIEFXSA-N 1 2 498.584 2.047 40 0 JEABLO CC(C)[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498806 555425200 /nfs/dbraw/zinc/42/52/00/555425200.db2.gz OLSZLJNUQFTOGT-WMZHIEFXSA-N 1 2 498.584 2.047 40 0 JEABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013499407 555431285 /nfs/dbraw/zinc/43/12/85/555431285.db2.gz DDWQJYFTXJHBNT-PZJWPPBQSA-N 1 2 498.584 2.191 40 0 JEABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013499407 555431288 /nfs/dbraw/zinc/43/12/88/555431288.db2.gz DDWQJYFTXJHBNT-PZJWPPBQSA-N 1 2 498.584 2.191 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013500587 555441778 /nfs/dbraw/zinc/44/17/78/555441778.db2.gz OXEISIASOYQEOH-QFIPXVFZSA-N 1 2 486.573 2.058 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013500587 555441781 /nfs/dbraw/zinc/44/17/81/555441781.db2.gz OXEISIASOYQEOH-QFIPXVFZSA-N 1 2 486.573 2.058 40 0 JEABLO COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCn2cc[nH+]c2)cc1C ZINC000022247280 555897550 /nfs/dbraw/zinc/89/75/50/555897550.db2.gz YAIBWBLMAMKNQH-OAQYLSRUSA-N 1 2 456.568 2.296 40 0 JEABLO CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000022247801 555898112 /nfs/dbraw/zinc/89/81/12/555898112.db2.gz HFCOPIVWWMCBAK-QFIPXVFZSA-N 1 2 456.568 2.378 40 0 JEABLO CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1Cl ZINC000022269805 555908643 /nfs/dbraw/zinc/90/86/43/555908643.db2.gz CCADPZIURHNFOV-OAQYLSRUSA-N 1 2 496.029 2.077 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013064764 556262815 /nfs/dbraw/zinc/26/28/15/556262815.db2.gz DQHRMKWIOBNGJY-HXUWFJFHSA-N 1 2 456.547 2.030 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013064764 556262819 /nfs/dbraw/zinc/26/28/19/556262819.db2.gz DQHRMKWIOBNGJY-HXUWFJFHSA-N 1 2 456.547 2.030 40 0 JEABLO Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1Cl ZINC000019818711 556386935 /nfs/dbraw/zinc/38/69/35/556386935.db2.gz BORJFUDELAMUAJ-QFIPXVFZSA-N 1 2 484.000 2.126 40 0 JEABLO COc1ccccc1C(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3[nH+]ccn3C)[C@@H]2CO)cc1 ZINC000072321495 560077530 /nfs/dbraw/zinc/07/75/30/560077530.db2.gz SLIPQHZVHPQOQI-AUSIDOKSSA-N 1 2 450.495 2.142 40 0 biogenic,in-vitro JEABLO COCC(=O)Nc1ncncc1-c1noc([C@@H]2CCC[N@@H+]2Cc2cc(OC)c(OC)c(OC)c2)n1 ZINC000035425616 560080737 /nfs/dbraw/zinc/08/07/37/560080737.db2.gz MQAXTFAVUDSERN-INIZCTEOSA-N 1 2 484.513 2.474 40 0 biogenic,in-vitro JEABLO COCC(=O)Nc1ncncc1-c1noc([C@@H]2CCC[N@H+]2Cc2cc(OC)c(OC)c(OC)c2)n1 ZINC000035425616 560080738 /nfs/dbraw/zinc/08/07/38/560080738.db2.gz MQAXTFAVUDSERN-INIZCTEOSA-N 1 2 484.513 2.474 40 0 biogenic,in-vitro JEABLO COc1cccc(C[N@@H+]2Cc3ccccc3[C@]23CO[C@@H](C(=O)NCCN2CCOCC2)C3)c1 ZINC000096143947 569736559 /nfs/dbraw/zinc/73/65/59/569736559.db2.gz ONHOUVPMMDKVRP-RSXGOPAZSA-N 1 2 451.567 2.144 40 0 JEABLO COc1cccc(C[N@H+]2Cc3ccccc3[C@]23CO[C@@H](C(=O)NCCN2CCOCC2)C3)c1 ZINC000096143947 569736560 /nfs/dbraw/zinc/73/65/60/569736560.db2.gz ONHOUVPMMDKVRP-RSXGOPAZSA-N 1 2 451.567 2.144 40 0 JEABLO O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N2CC[NH+](CCc3ccccn3)CC2)CC1 ZINC000101447204 569797777 /nfs/dbraw/zinc/79/77/77/569797777.db2.gz KARHOAOLRHIAJM-QUPDYRNUSA-N 1 2 491.636 2.121 40 0 JEABLO Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2ccccc2C[NH+]2CCOCC2)s1 ZINC000223737235 569921681 /nfs/dbraw/zinc/92/16/81/569921681.db2.gz CRFIWVPLIILNNP-UHFFFAOYSA-N 1 2 487.607 2.410 40 0 JEABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000225008948 569968954 /nfs/dbraw/zinc/96/89/54/569968954.db2.gz IOLMMCUXOUCWSG-UHFFFAOYSA-N 1 2 458.584 2.020 40 0 JEABLO COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)c2ccccc2OC)cc1 ZINC000408603860 569970174 /nfs/dbraw/zinc/97/01/74/569970174.db2.gz GHYQJNSFASZBIQ-UHFFFAOYSA-N 1 2 458.540 2.302 40 0 JEABLO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCC[NH+]3CCOCC3)cc2)cc1Cl ZINC000408610072 569972326 /nfs/dbraw/zinc/97/23/26/569972326.db2.gz UVARQJXQMKZGTG-UHFFFAOYSA-N 1 2 467.975 2.276 40 0 JEABLO CN(Cc1ccc(OCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1)S(C)(=O)=O ZINC000408703421 570023202 /nfs/dbraw/zinc/02/32/02/570023202.db2.gz RLUURJVMZHWRFX-RMKNXTFCSA-N 1 2 457.596 2.314 40 0 JEABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(Sc2ncccn2)cc(N2CCCCC2)n1 ZINC000225903648 570026576 /nfs/dbraw/zinc/02/65/76/570026576.db2.gz GFOKHWWFBUJJOF-UHFFFAOYSA-N 1 2 460.633 2.027 40 0 JEABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(Sc2ncccn2)cc(N2CCCCCC2)n1 ZINC000225905020 570026800 /nfs/dbraw/zinc/02/68/00/570026800.db2.gz MKZODOFEQGKAOI-UHFFFAOYSA-N 1 2 474.660 2.417 40 0 JEABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1 ZINC000225906035 570026952 /nfs/dbraw/zinc/02/69/52/570026952.db2.gz YUKDPKNFJPBPEZ-UHFFFAOYSA-N 1 2 462.023 2.075 40 0 JEABLO Cc1ccc(N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c(C)c1 ZINC000409028200 570105200 /nfs/dbraw/zinc/10/52/00/570105200.db2.gz IULCMFIPFGXUQQ-UHFFFAOYSA-N 1 2 459.568 2.143 40 0 JEABLO Cc1cc(N2CC[C@@](O)(CNC(=O)c3ccc(OCCN4CCCC4=O)cc3)C2)c2cnccc2[nH+]1 ZINC000257214052 570112387 /nfs/dbraw/zinc/11/23/87/570112387.db2.gz CKIBMONYNWLTRJ-HHHXNRCGSA-N 1 2 489.576 2.311 40 0 JEABLO Cc1[nH+]c2cc(NC(=O)CN3CCN(S(C)(=O)=O)C[C@H](COc4ccccc4)C3)ccc2n1C ZINC000257255347 570124820 /nfs/dbraw/zinc/12/48/20/570124820.db2.gz KHCNZKNKXVCYTO-LJQANCHMSA-N 1 2 485.610 2.093 40 0 JEABLO COc1ccccc1[C@H]1CN(C(=O)c2cccc(OCC[NH+]3CCOCC3)c2)CCN1C(C)=O ZINC000257290153 570135533 /nfs/dbraw/zinc/13/55/33/570135533.db2.gz QBULJOKGWCPTOG-XMMPIXPASA-N 1 2 467.566 2.452 40 0 JEABLO O=C1O[C@@]2(CN1c1ccc(Cl)cc1)COCC[N@H+](Cc1ccnc(N3CCOCC3)n1)C2 ZINC000257291270 570135836 /nfs/dbraw/zinc/13/58/36/570135836.db2.gz QGICEHMHJKFXGP-QFIPXVFZSA-N 1 2 459.934 2.194 40 0 JEABLO O=C1O[C@@]2(CN1c1ccc(Cl)cc1)COCC[N@@H+](Cc1ccnc(N3CCOCC3)n1)C2 ZINC000257291270 570135837 /nfs/dbraw/zinc/13/58/37/570135837.db2.gz QGICEHMHJKFXGP-QFIPXVFZSA-N 1 2 459.934 2.194 40 0 JEABLO Cc1cc(C)n(CCCC(=O)N(C)C[C@]2(O)CCCN(c3cc[nH+]c4ccncc43)C2)c(=O)n1 ZINC000257296835 570137410 /nfs/dbraw/zinc/13/74/10/570137410.db2.gz REOBVZHDNACDOS-RUZDIDTESA-N 1 2 464.570 2.073 40 0 JEABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CC[C@]2(C1)CN(c1ccccc1)C(=O)CO2 ZINC000257307688 570140669 /nfs/dbraw/zinc/14/06/69/570140669.db2.gz SZVKFWJUHPQCJE-SANMLTNESA-N 1 2 465.550 2.046 40 0 JEABLO CO[C@@H]1C[N@H+](CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC[C@@]12CCCO2 ZINC000257325971 570146210 /nfs/dbraw/zinc/14/62/10/570146210.db2.gz WVFMYDXNANQXKX-IRLDBZIGSA-N 1 2 451.589 2.070 40 0 JEABLO CO[C@@H]1C[N@@H+](CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC[C@@]12CCCO2 ZINC000257325971 570146212 /nfs/dbraw/zinc/14/62/12/570146212.db2.gz WVFMYDXNANQXKX-IRLDBZIGSA-N 1 2 451.589 2.070 40 0 JEABLO O=C(NC[C@]1(O)CCN(c2cc[nH+]c3ccncc32)C1)c1ccc(OCCN2CCCC2=O)cc1 ZINC000257343074 570151222 /nfs/dbraw/zinc/15/12/22/570151222.db2.gz ZRJVQMAEUYNKEZ-AREMUKBSSA-N 1 2 475.549 2.002 40 0 JEABLO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCC[NH+]3CCOCC3)c(Cl)c2)cc1 ZINC000408587057 570208259 /nfs/dbraw/zinc/20/82/59/570208259.db2.gz BDWOZFSIUSHWMM-UHFFFAOYSA-N 1 2 467.975 2.276 40 0 JEABLO O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)NCC[NH+]1CCOCC1 ZINC000408588455 570208569 /nfs/dbraw/zinc/20/85/69/570208569.db2.gz CUIUROVUSAELDL-UHFFFAOYSA-N 1 2 471.938 2.107 40 0 JEABLO COc1ccc([C@@H](c2nnnn2CCc2ccccc2)[NH+]2CCC(C(N)=O)CC2)c(OC)c1 ZINC000001352599 194099770 /nfs/dbraw/zinc/09/97/70/194099770.db2.gz OIBDFAVSRMACMT-QFIPXVFZSA-N 1 2 450.543 2.220 40 0 JEABLO Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)Cc3nnnn3Cc3ccco3)cc12 ZINC000001373323 194107265 /nfs/dbraw/zinc/10/72/65/194107265.db2.gz PFUAXWSANDLCHH-UHFFFAOYSA-N 1 2 477.569 2.107 40 0 JEABLO COC(=O)c1ccccc1NC(=O)C[NH+]1CCC(NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 ZINC000012644356 195073141 /nfs/dbraw/zinc/07/31/41/195073141.db2.gz KTIWMQFTNWZGFZ-UHFFFAOYSA-N 1 2 485.537 2.332 40 0 JEABLO COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)cc3[nH]c2=O)[NH+]2CCC(O)CC2)cc1 ZINC000057589626 195351541 /nfs/dbraw/zinc/35/15/41/195351541.db2.gz VJGBLRHOBFQMSR-QHCPKHFHSA-N 1 2 460.538 2.426 40 0 JEABLO COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)[NH+]2CCC(O)CC2)cc1 ZINC000057594713 195352163 /nfs/dbraw/zinc/35/21/63/195352163.db2.gz VJVWJWLPCRCKPG-QHCPKHFHSA-N 1 2 476.537 2.126 40 0 JEABLO CCOc1ccc2nc(NC(=O)C[N@@H+]3CCc4nc(N5CCCC5)[nH]c(=O)c4C3)sc2c1 ZINC000057721422 195358416 /nfs/dbraw/zinc/35/84/16/195358416.db2.gz QJEXRJQQBRBPHU-UHFFFAOYSA-N 1 2 454.556 2.375 40 0 JEABLO CCOc1ccc2nc(NC(=O)C[N@H+]3CCc4nc(N5CCCC5)[nH]c(=O)c4C3)sc2c1 ZINC000057721422 195358417 /nfs/dbraw/zinc/35/84/17/195358417.db2.gz QJEXRJQQBRBPHU-UHFFFAOYSA-N 1 2 454.556 2.375 40 0 JEABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000022795169 523130772 /nfs/dbraw/zinc/13/07/72/523130772.db2.gz NFTSIGQBJYZZLX-VWNXMTODSA-N 1 2 495.628 2.288 40 0 JEABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466974 526050551 /nfs/dbraw/zinc/05/05/51/526050551.db2.gz NNWBKAZWOCFVGA-YGNMXRPASA-N 1 2 486.657 2.088 40 0 biogenic,in-vitro JEABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)[NH+]2CCCC2)cc1 ZINC000006239826 554521033 /nfs/dbraw/zinc/52/10/33/554521033.db2.gz XSWBMUVTBLOYLF-JOCHJYFZSA-N 1 2 460.494 2.485 40 0 JEABLO C[C@@H]1CCC[N@@H+]([C@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000006283164 554526382 /nfs/dbraw/zinc/52/63/82/554526382.db2.gz BRPYVDXPMKQHJZ-ZJTDPSCFSA-N 1 2 452.515 2.244 40 0 JEABLO C[C@@H]1CCC[N@H+]([C@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000006283164 554526383 /nfs/dbraw/zinc/52/63/83/554526383.db2.gz BRPYVDXPMKQHJZ-ZJTDPSCFSA-N 1 2 452.515 2.244 40 0 JEABLO C[C@H]1CCC[N@@H+]([C@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000006283277 554526803 /nfs/dbraw/zinc/52/68/03/554526803.db2.gz BRPYVDXPMKQHJZ-HTZUNMPGSA-N 1 2 452.515 2.244 40 0 JEABLO C[C@H]1CCC[N@H+]([C@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000006283277 554526804 /nfs/dbraw/zinc/52/68/04/554526804.db2.gz BRPYVDXPMKQHJZ-HTZUNMPGSA-N 1 2 452.515 2.244 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013500586 555441883 /nfs/dbraw/zinc/44/18/83/555441883.db2.gz OXEISIASOYQEOH-JOCHJYFZSA-N 1 2 486.573 2.058 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013500586 555441885 /nfs/dbraw/zinc/44/18/85/555441885.db2.gz OXEISIASOYQEOH-JOCHJYFZSA-N 1 2 486.573 2.058 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](c3nnnn3CCOC)C(C)C)cc2c1 ZINC000013510438 555482272 /nfs/dbraw/zinc/48/22/72/555482272.db2.gz GTAONZCTCYTIGA-OAQYLSRUSA-N 1 2 458.563 2.141 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](c3nnnn3CCOC)C(C)C)cc2c1 ZINC000013510438 555482273 /nfs/dbraw/zinc/48/22/73/555482273.db2.gz GTAONZCTCYTIGA-OAQYLSRUSA-N 1 2 458.563 2.141 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](c3nnnn3CCOC)C(C)C)cc2c1 ZINC000013510436 555482287 /nfs/dbraw/zinc/48/22/87/555482287.db2.gz GTAONZCTCYTIGA-NRFANRHFSA-N 1 2 458.563 2.141 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](c3nnnn3CCOC)C(C)C)cc2c1 ZINC000013510436 555482289 /nfs/dbraw/zinc/48/22/89/555482289.db2.gz GTAONZCTCYTIGA-NRFANRHFSA-N 1 2 458.563 2.141 40 0 JEABLO COc1cc(NC(=O)[C@@H]2CC(=O)Nc3[nH+]c(N4CCCCC4)nc(N)c32)cc(OC)c1OC ZINC000019974067 555576302 /nfs/dbraw/zinc/57/63/02/555576302.db2.gz DSIXAMLILUVWPD-CYBMUJFWSA-N 1 2 456.503 2.139 40 0 JEABLO Cc1cn2c(nc3c2c(=O)n(Cc2ccccc2Cl)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000010103695 555618249 /nfs/dbraw/zinc/61/82/49/555618249.db2.gz CZSVBPGYNJKGRS-UHFFFAOYSA-N 1 2 451.918 2.446 40 0 JEABLO O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020097992 555632919 /nfs/dbraw/zinc/63/29/19/555632919.db2.gz LHXBYPVEAHZKGW-UHFFFAOYSA-N 1 2 463.625 2.414 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000010157526 555638566 /nfs/dbraw/zinc/63/85/66/555638566.db2.gz QYNHDSBPQVQVPB-VXKWHMMOSA-N 1 2 466.538 2.232 40 0 JEABLO Cc1cccc2cc(CN(CC[NH+]3CCOCC3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c12 ZINC000020109438 555645623 /nfs/dbraw/zinc/64/56/23/555645623.db2.gz ZKPGPMYFYSKYNV-UHFFFAOYSA-N 1 2 491.571 2.345 40 0 JEABLO CCCc1nc(C)c2c(=O)[nH]c(-c3cc(OCC)ccc3S(=O)(=O)N3CC[NH+](CC)CC3)nn12 ZINC000021985943 555859551 /nfs/dbraw/zinc/85/95/51/555859551.db2.gz LFWVHRZBSXWGQS-UHFFFAOYSA-N 1 2 488.614 2.070 40 0 JEABLO CCCNS(=O)(=O)c1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)ccc1OC ZINC000023510937 556076474 /nfs/dbraw/zinc/07/64/74/556076474.db2.gz DLTJJEQVALLKDN-UHFFFAOYSA-N 1 2 475.567 2.070 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000019817908 556384628 /nfs/dbraw/zinc/38/46/28/556384628.db2.gz ZHDVTCDVDIZFOZ-FCHUYYIVSA-N 1 2 484.528 2.371 40 0 JEABLO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NC[C@H]3CCCO3)cc2c1 ZINC000019822948 556392855 /nfs/dbraw/zinc/39/28/55/556392855.db2.gz DMIDVBQFEDFENW-OAQYLSRUSA-N 1 2 458.628 2.278 40 0 JEABLO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccnc(NS(C)(=O)=O)c3)no2)cc1 ZINC000035425588 560080746 /nfs/dbraw/zinc/08/07/46/560080746.db2.gz ZXQHQJIOCGDMPA-SFHVURJKSA-N 1 2 456.528 2.799 40 0 biogenic,in-vitro JEABLO CC(=O)Nc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccnc(NS(C)(=O)=O)c3)no2)cc1 ZINC000035425588 560080747 /nfs/dbraw/zinc/08/07/47/560080747.db2.gz ZXQHQJIOCGDMPA-SFHVURJKSA-N 1 2 456.528 2.799 40 0 biogenic,in-vitro JEABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCCCCC1)OCO3 ZINC000008582722 562939905 /nfs/dbraw/zinc/93/99/05/562939905.db2.gz OGDDSGHWIILRTD-KKSFZXQISA-N 1 2 452.515 2.388 40 0 JEABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 ZINC000222723067 569889565 /nfs/dbraw/zinc/88/95/65/569889565.db2.gz VTZPTTLKRWIARC-QGZVFWFLSA-N 1 2 459.568 2.193 40 0 JEABLO COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1OC ZINC000222886661 569893644 /nfs/dbraw/zinc/89/36/44/569893644.db2.gz UJHNDCSPTRGTKH-IBGZPJMESA-N 1 2 487.572 2.251 40 0 JEABLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-n1cnnc1 ZINC000223174011 569902004 /nfs/dbraw/zinc/90/20/04/569902004.db2.gz ATQWDVAPBMASRA-FGZHOGPDSA-N 1 2 466.615 2.098 40 0 JEABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Cc1ccccc1Cl ZINC000223182767 569902515 /nfs/dbraw/zinc/90/25/15/569902515.db2.gz NXQVJKPVSKDNEX-UHFFFAOYSA-N 1 2 479.986 2.175 40 0 JEABLO Cc1ccccc1N1C[C@H](C(=O)Nc2ccccc2C(=O)NCC[NH+]2CCOCC2)CC1=O ZINC000408614572 569974078 /nfs/dbraw/zinc/97/40/78/569974078.db2.gz DTDMFFKWQATKDK-LJQANCHMSA-N 1 2 450.539 2.049 40 0 JEABLO CCc1ccccc1N(CC(=O)Nc1sc2c(c1C(=O)OC)CC[N@@H+](C)C2)S(C)(=O)=O ZINC000408615491 569974795 /nfs/dbraw/zinc/97/47/95/569974795.db2.gz AWZJVRLAFNSNAT-UHFFFAOYSA-N 1 2 465.597 2.490 40 0 JEABLO CCc1ccccc1N(CC(=O)Nc1sc2c(c1C(=O)OC)CC[N@H+](C)C2)S(C)(=O)=O ZINC000408615491 569974797 /nfs/dbraw/zinc/97/47/97/569974797.db2.gz AWZJVRLAFNSNAT-UHFFFAOYSA-N 1 2 465.597 2.490 40 0 JEABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccccc2Cl)cc1 ZINC000408619092 569977151 /nfs/dbraw/zinc/97/71/51/569977151.db2.gz LXNRYGGFYXMPGH-UHFFFAOYSA-N 1 2 451.976 2.292 40 0 JEABLO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCC[NH+]1CCOCC1)c1cc(C)cc(C)c1 ZINC000408625927 569980399 /nfs/dbraw/zinc/98/03/99/569980399.db2.gz XLQCASBFPRCXTH-UHFFFAOYSA-N 1 2 475.611 2.264 40 0 JEABLO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCC[NH+]1CCOCC1)c1ccc(Cl)cc1 ZINC000408626358 569980635 /nfs/dbraw/zinc/98/06/35/569980635.db2.gz YFRRQRCIRUWHSN-UHFFFAOYSA-N 1 2 482.002 2.301 40 0 JEABLO C[C@@H](C(=O)NCc1ccccc1C[NH+]1CCOCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000225418447 569995902 /nfs/dbraw/zinc/99/59/02/569995902.db2.gz OPSMAULQTNLKGJ-INIZCTEOSA-N 1 2 467.538 2.268 40 0 JEABLO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCOCC1)Cc1ccccc1Cl ZINC000225584405 570007630 /nfs/dbraw/zinc/00/76/30/570007630.db2.gz RPJVHTGVCODAQE-UHFFFAOYSA-N 1 2 466.003 2.250 40 0 JEABLO CCOc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)NC(C)C ZINC000408700817 570021402 /nfs/dbraw/zinc/02/14/02/570021402.db2.gz MLLBYPOTEZRBGA-UHFFFAOYSA-N 1 2 489.594 2.459 40 0 JEABLO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408704175 570023798 /nfs/dbraw/zinc/02/37/98/570023798.db2.gz YHHPNWCYXVAIHV-VMPITWQZSA-N 1 2 469.607 2.487 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](C)c3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000253498839 570100708 /nfs/dbraw/zinc/10/07/08/570100708.db2.gz ZEOCTAOAZJBHRP-OXQOHEQNSA-N 1 2 456.547 2.450 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](C)c3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000253498839 570100711 /nfs/dbraw/zinc/10/07/11/570100711.db2.gz ZEOCTAOAZJBHRP-OXQOHEQNSA-N 1 2 456.547 2.450 40 0 JEABLO CN(C)C(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2ccccc2OCC[NH+]2CCOCC2)C1 ZINC000257214438 570112535 /nfs/dbraw/zinc/11/25/35/570112535.db2.gz CMABPDWDBIYJHE-AREMUKBSSA-N 1 2 466.582 2.055 40 0 JEABLO Cn1ccc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2[NH+]2CCN(c3ccccc3)CC2)n1 ZINC000257238357 570119655 /nfs/dbraw/zinc/11/96/55/570119655.db2.gz HKPNELSMGXWXHM-NGSHPTGOSA-N 1 2 479.556 2.061 40 0 JEABLO CS(=O)(=O)N1CCC[C@@]12CC[N@H+](CC(=O)Nc1ccc(OCc3ccccc3)cc1)C[C@@H]2O ZINC000257252001 570123699 /nfs/dbraw/zinc/12/36/99/570123699.db2.gz JTEIMPRGCZQQBI-UPVQGACJSA-N 1 2 473.595 2.065 40 0 JEABLO CS(=O)(=O)N1CCC[C@@]12CC[N@@H+](CC(=O)Nc1ccc(OCc3ccccc3)cc1)C[C@@H]2O ZINC000257252001 570123700 /nfs/dbraw/zinc/12/37/00/570123700.db2.gz JTEIMPRGCZQQBI-UPVQGACJSA-N 1 2 473.595 2.065 40 0 JEABLO CC(C)c1[nH+]c2ccccc2n1CC(=O)N(C)[C@H]1CCC[C@H](n2cnc3c2ncnc3N)[C@H]1O ZINC000257278566 570132254 /nfs/dbraw/zinc/13/22/54/570132254.db2.gz OCTLEUYEYXHHIN-WFXMLNOXSA-N 1 2 462.558 2.495 40 0 JEABLO O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1)c1cnccn1 ZINC000257282187 570133334 /nfs/dbraw/zinc/13/33/34/570133334.db2.gz OSTJJWTYHXSDNI-VGCGRUFVSA-N 1 2 477.540 2.117 40 0 JEABLO O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1)c1ncc[nH]1 ZINC000257283341 570133721 /nfs/dbraw/zinc/13/37/21/570133721.db2.gz OXWJCLACUHQFCV-LUKWVAJMSA-N 1 2 465.529 2.050 40 0 JEABLO CNC(=O)c1cccc([C@H]2CN(C(=O)C(C)(C)NC(=O)Cc3ccccc3F)CC[N@@H+]2C)c1 ZINC000257302653 570139266 /nfs/dbraw/zinc/13/92/66/570139266.db2.gz SDSKXELCZJEBQE-OAQYLSRUSA-N 1 2 454.546 2.138 40 0 JEABLO CNC(=O)c1cccc([C@H]2CN(C(=O)C(C)(C)NC(=O)Cc3ccccc3F)CC[N@H+]2C)c1 ZINC000257302653 570139267 /nfs/dbraw/zinc/13/92/67/570139267.db2.gz SDSKXELCZJEBQE-OAQYLSRUSA-N 1 2 454.546 2.138 40 0 JEABLO Cn1ccnc1C(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000257326350 570146442 /nfs/dbraw/zinc/14/64/42/570146442.db2.gz WWXCOQQQYMIJDC-LWSSLDFYSA-N 1 2 479.556 2.061 40 0 JEABLO CCn1c2ccc(NC(=O)C[NH+]3CCC4(CN(S(C)(=O)=O)C(C)(C)C4)CC3)cc2oc1=O ZINC000257342585 570151093 /nfs/dbraw/zinc/15/10/93/570151093.db2.gz ZPHSPQGWPDBGHW-UHFFFAOYSA-N 1 2 464.588 2.079 40 0 JEABLO Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCC[NH+]4CCOCC4)CC3=O)cc2)cc1C ZINC000408582457 570206983 /nfs/dbraw/zinc/20/69/83/570206983.db2.gz WPTFOZGFAHQADL-OAQYLSRUSA-N 1 2 494.592 2.122 40 0 JEABLO COc1ccc([C@H](c2nnnn2CCc2ccccc2)[NH+]2CCC(C(N)=O)CC2)c(OC)c1 ZINC000001352601 194099623 /nfs/dbraw/zinc/09/96/23/194099623.db2.gz OIBDFAVSRMACMT-JOCHJYFZSA-N 1 2 450.543 2.220 40 0 JEABLO CCc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000020676821 195201660 /nfs/dbraw/zinc/20/16/60/195201660.db2.gz KDNMERQWSGSONJ-HSZRJFAPSA-N 1 2 498.027 2.380 40 0 JEABLO COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(O)CC3)cc2c1 ZINC000057594530 195352201 /nfs/dbraw/zinc/35/22/01/195352201.db2.gz HPPIMYRSUZPSPG-QFIPXVFZSA-N 1 2 464.501 2.257 40 0 JEABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)[NH+]1CCC(O)CC1)OCO3 ZINC000057595076 195352345 /nfs/dbraw/zinc/35/23/45/195352345.db2.gz XHPBXDFBUGRBLK-OAQYLSRUSA-N 1 2 452.515 2.295 40 0 JEABLO COc1cc2cc([C@H](c3nnnn3C3CCCC3)[NH+]3CCC(O)CC3)c(=O)[nH]c2cc1OC ZINC000057594973 195352465 /nfs/dbraw/zinc/35/24/65/195352465.db2.gz GSHRPXARTZBLCM-OAQYLSRUSA-N 1 2 454.531 2.193 40 0 JEABLO COc1cccc([C@H](c2nnnn2Cc2ccc(F)cc2)[NH+]2CCC(C(N)=O)CC2)c1OC ZINC000057670899 195356882 /nfs/dbraw/zinc/35/68/82/195356882.db2.gz BTUMOWRNTWHJOB-HXUWFJFHSA-N 1 2 454.506 2.164 40 0 JEABLO CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CC[NH+](CC)CC2)cc1 ZINC000036312368 521373429 /nfs/dbraw/zinc/37/34/29/521373429.db2.gz GYSPBWNXUHIBSM-UHFFFAOYSA-N 1 2 451.614 2.224 40 0 JEABLO CCS(=O)(=O)N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)c1ccc2c(c1)OCCO2 ZINC000020484653 521659128 /nfs/dbraw/zinc/65/91/28/521659128.db2.gz IMCXVBSEMFPJPI-UHFFFAOYSA-N 1 2 456.524 2.116 40 0 JEABLO COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000016291274 523845913 /nfs/dbraw/zinc/84/59/13/523845913.db2.gz KFDXTIJGGUTKHZ-JXMROGBWSA-N 1 2 457.596 2.482 40 0 JEABLO Cc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000004147839 526215834 /nfs/dbraw/zinc/21/58/34/526215834.db2.gz KMPLPBJMRZXTAE-FNAHDJPLSA-N 1 2 473.493 2.097 40 0 biogenic,in-vitro JEABLO Cc1nc2c(cc(-c3ccco3)nc2C(=O)NCCCn2cc[nH+]c2)n1[C@@H]1CCS(=O)(=O)C1 ZINC000041105060 527097454 /nfs/dbraw/zinc/09/74/54/527097454.db2.gz IVLOLTRIQBEVGI-MRXNPFEDSA-N 1 2 468.539 2.376 40 0 JEABLO COc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccco3)cc2c1 ZINC000000880020 553816750 /nfs/dbraw/zinc/81/67/50/553816750.db2.gz CELUKUYWDWUFEO-UHFFFAOYSA-N 1 2 456.568 2.339 40 0 JEABLO O=c1[nH]c2cc3c(cc2cc1CN(CC[NH+]1CCOCC1)C(=S)NCc1ccco1)OCCO3 ZINC000000891227 553828601 /nfs/dbraw/zinc/82/86/01/553828601.db2.gz XNQSZFGYWJPQLR-UHFFFAOYSA-N 1 2 484.578 2.101 40 0 JEABLO C[C@H]1CCC[N@@H+]([C@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000006283268 554526735 /nfs/dbraw/zinc/52/67/35/554526735.db2.gz MBAZTGAUPXLYDG-YHEJKZAPSA-N 1 2 466.542 2.286 40 0 JEABLO C[C@H]1CCC[N@H+]([C@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000006283268 554526737 /nfs/dbraw/zinc/52/67/37/554526737.db2.gz MBAZTGAUPXLYDG-YHEJKZAPSA-N 1 2 466.542 2.286 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](C)c3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000013510395 555482342 /nfs/dbraw/zinc/48/23/42/555482342.db2.gz ZEOCTAOAZJBHRP-UZLBHIALSA-N 1 2 456.547 2.038 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](C)c3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000013510395 555482343 /nfs/dbraw/zinc/48/23/43/555482343.db2.gz ZEOCTAOAZJBHRP-UZLBHIALSA-N 1 2 456.547 2.038 40 0 JEABLO Cc1ccnc(SCc2cc(=O)[nH]c(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)n1 ZINC000013611332 555534296 /nfs/dbraw/zinc/53/42/96/555534296.db2.gz HCDBAIVVZHMKBO-UHFFFAOYSA-N 1 2 452.540 2.212 40 0 JEABLO CS(=O)(=O)N(Cc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1)c1cccc(Cl)c1 ZINC000013677896 555568865 /nfs/dbraw/zinc/56/88/65/555568865.db2.gz TYNGLCSYZFBBKU-UHFFFAOYSA-N 1 2 451.976 2.368 40 0 JEABLO CCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000019961879 555572788 /nfs/dbraw/zinc/57/27/88/555572788.db2.gz GDMVXUYLRKZLQF-QHCPKHFHSA-N 1 2 498.027 2.380 40 0 JEABLO CN(C)S(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc(F)cc1 ZINC000020245424 555741265 /nfs/dbraw/zinc/74/12/65/555741265.db2.gz NCGVGFWAWBBMFJ-RMKNXTFCSA-N 1 2 460.575 2.296 40 0 JEABLO O=C(NCc1ccccc1C[NH+]1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000015135265 555879752 /nfs/dbraw/zinc/87/97/52/555879752.db2.gz MZANQJVJTBZHAY-UHFFFAOYSA-N 1 2 457.596 2.236 40 0 JEABLO COc1cc(C(=O)N2CC[NH+](C)CC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC ZINC000022254607 555903253 /nfs/dbraw/zinc/90/32/53/555903253.db2.gz DLXXWQQKJUDEML-UHFFFAOYSA-N 1 2 465.547 2.197 40 0 JEABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)Cc1ccccc1 ZINC000012530269 556000329 /nfs/dbraw/zinc/00/03/29/556000329.db2.gz JCGXWPKTVVTYIB-NRFANRHFSA-N 1 2 455.536 2.370 40 0 biogenic,in-vitro JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000019817928 556384836 /nfs/dbraw/zinc/38/48/36/556384836.db2.gz CZGHARDJSDWURK-VXKWHMMOSA-N 1 2 484.528 2.371 40 0 JEABLO Cc1cc(C)c2cc(CN(CC[NH+]3CCOCC3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1 ZINC000019823595 556394139 /nfs/dbraw/zinc/39/41/39/556394139.db2.gz XJFSPJTWXXYVAT-HXUWFJFHSA-N 1 2 458.628 2.333 40 0 JEABLO COc1ccc(CC(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4[nH+]ccn4C)[C@@H]3CO)cc2)cc1 ZINC000072321497 560077503 /nfs/dbraw/zinc/07/75/03/560077503.db2.gz OYJIRAVWNJMGEP-PXDATVDWSA-N 1 2 464.522 2.071 40 0 biogenic,in-vitro JEABLO Cn1cc[nH+]c1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccnc(Cl)c3)cc2)[C@H]1CO ZINC000072321510 560077548 /nfs/dbraw/zinc/07/75/48/560077548.db2.gz VHXAHZKUTROMBU-DYESRHJHSA-N 1 2 455.902 2.182 40 0 biogenic,in-vitro JEABLO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000085408785 569710409 /nfs/dbraw/zinc/71/04/09/569710409.db2.gz OIADLBBNMWHXHK-UKDJSQQHSA-N 1 2 481.936 2.243 40 0 JEABLO COC(=O)C[C@]12C(=O)NCC[N@@H+]1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000085408785 569710410 /nfs/dbraw/zinc/71/04/10/569710410.db2.gz OIADLBBNMWHXHK-UKDJSQQHSA-N 1 2 481.936 2.243 40 0 JEABLO COc1cccc(C[N@@H+]2Cc3ccccc3[C@@]23CO[C@@H](C(=O)NCCN2CCOCC2)C3)c1 ZINC000096143948 569736536 /nfs/dbraw/zinc/73/65/36/569736536.db2.gz ONHOUVPMMDKVRP-AOYPEHQESA-N 1 2 451.567 2.144 40 0 JEABLO COc1cccc(C[N@H+]2Cc3ccccc3[C@@]23CO[C@@H](C(=O)NCCN2CCOCC2)C3)c1 ZINC000096143948 569736538 /nfs/dbraw/zinc/73/65/38/569736538.db2.gz ONHOUVPMMDKVRP-AOYPEHQESA-N 1 2 451.567 2.144 40 0 JEABLO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC(C(=O)N4CCC(C)CC4)CC3)C2=O)cc1 ZINC000100188761 569754955 /nfs/dbraw/zinc/75/49/55/569754955.db2.gz SMSSQLKFTDZCQN-NRFANRHFSA-N 1 2 455.555 2.466 40 0 JEABLO O=C(NCCCn1cc[nH+]c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 ZINC000105051743 569852667 /nfs/dbraw/zinc/85/26/67/569852667.db2.gz UYFRZSSCANIDDG-HNNXBMFYSA-N 1 2 455.378 2.253 40 0 JEABLO COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1OC ZINC000222732496 569889788 /nfs/dbraw/zinc/88/97/88/569889788.db2.gz IQKMMBSGLDOCBR-FQEVSTJZSA-N 1 2 469.582 2.112 40 0 JEABLO CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000223072304 569898555 /nfs/dbraw/zinc/89/85/55/569898555.db2.gz XFIJJHLBXXIBPT-HSZRJFAPSA-N 1 2 475.611 2.388 40 0 JEABLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCC3(c4ccccc4)CCOCC3)cc2)CC1 ZINC000223282073 569906032 /nfs/dbraw/zinc/90/60/32/569906032.db2.gz OWSYCIGMYJPNAM-UHFFFAOYSA-N 1 2 471.623 2.242 40 0 JEABLO C[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000224313685 569940128 /nfs/dbraw/zinc/94/01/28/569940128.db2.gz YAIBGGQDXPHWGH-HNNXBMFYSA-N 1 2 481.521 2.192 40 0 JEABLO Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccccc3C[NH+]3CCOCC3)s2)cc1 ZINC000224986996 569967532 /nfs/dbraw/zinc/96/75/32/569967532.db2.gz YGCAQQWNRBFKED-UHFFFAOYSA-N 1 2 487.607 2.410 40 0 JEABLO COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1Cl ZINC000408597734 569967630 /nfs/dbraw/zinc/96/76/30/569967630.db2.gz XRSPIJPDGKMUBA-HNNXBMFYSA-N 1 2 495.985 2.089 40 0 JEABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)Cc2c(F)cccc2Cl)cc1 ZINC000408618701 569976917 /nfs/dbraw/zinc/97/69/17/569976917.db2.gz FCDMGMJDHSKUAF-UHFFFAOYSA-N 1 2 483.993 2.427 40 0 JEABLO COc1ccc(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000408619577 569977383 /nfs/dbraw/zinc/97/73/83/569977383.db2.gz JLCCRHWRQNVVPS-UHFFFAOYSA-N 1 2 488.566 2.311 40 0 JEABLO O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 ZINC000408625136 569979971 /nfs/dbraw/zinc/97/99/71/569979971.db2.gz VPKFBIVRTJWVDK-UHFFFAOYSA-N 1 2 469.966 2.118 40 0 JEABLO O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCC[NH+]1CCOCC1 ZINC000408626160 569980549 /nfs/dbraw/zinc/98/05/49/569980549.db2.gz ZRUDJCMTECHYJV-UHFFFAOYSA-N 1 2 496.427 2.088 40 0 JEABLO CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000225783335 570021480 /nfs/dbraw/zinc/02/14/80/570021480.db2.gz POMKKKXDXBRTSP-UHFFFAOYSA-N 1 2 463.625 2.178 40 0 JEABLO CCS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCCO2 ZINC000408705641 570024730 /nfs/dbraw/zinc/02/47/30/570024730.db2.gz KIUBGTKSAIYGSX-RMKNXTFCSA-N 1 2 485.606 2.472 40 0 JEABLO CN(c1ccc(CC(=O)NCC[NH+]2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000225988507 570031204 /nfs/dbraw/zinc/03/12/04/570031204.db2.gz JTOAEFMKQVZMDR-UHFFFAOYSA-N 1 2 451.976 2.156 40 0 JEABLO COc1cccc(C(=O)N2CCCC[C@H]3C[N@H+](CC(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)C[C@H]32)c1OC ZINC000257223800 570115264 /nfs/dbraw/zinc/11/52/64/570115264.db2.gz DYYBKRAPXCZLCS-HRAATJIYSA-N 1 2 493.564 2.439 40 0 JEABLO COc1cccc(C(=O)N2CCCC[C@H]3C[N@@H+](CC(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)C[C@H]32)c1OC ZINC000257223800 570115265 /nfs/dbraw/zinc/11/52/65/570115265.db2.gz DYYBKRAPXCZLCS-HRAATJIYSA-N 1 2 493.564 2.439 40 0 JEABLO CCCc1[nH+]c2ccccc2n1CC(=O)N1CCC2(CC1)C[C@H](n1ccc(=O)[nH]c1=O)[C@@](C)(O)CO2 ZINC000257244588 570121407 /nfs/dbraw/zinc/12/14/07/570121407.db2.gz ILYXAVPWLSZSKL-CPJSRVTESA-N 1 2 495.580 2.025 40 0 JEABLO Cc1ccc(F)cc1NC(=O)C[N@@H+]1CCN(S(C)(=O)=O)C[C@@H](COCc2ccccc2)C1 ZINC000257269669 570129580 /nfs/dbraw/zinc/12/95/80/570129580.db2.gz MQWKTACITGLAHP-FQEVSTJZSA-N 1 2 463.575 2.483 40 0 JEABLO Cc1ccc(F)cc1NC(=O)C[N@H+]1CCN(S(C)(=O)=O)C[C@@H](COCc2ccccc2)C1 ZINC000257269669 570129581 /nfs/dbraw/zinc/12/95/81/570129581.db2.gz MQWKTACITGLAHP-FQEVSTJZSA-N 1 2 463.575 2.483 40 0 JEABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)C(C)(C)NC(=O)Cc3ccc(F)cc3)CC[N@@H+]2C)c1 ZINC000257274766 570131056 /nfs/dbraw/zinc/13/10/56/570131056.db2.gz NMNONUKTQONJMO-NRFANRHFSA-N 1 2 454.546 2.138 40 0 JEABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)C(C)(C)NC(=O)Cc3ccc(F)cc3)CC[N@H+]2C)c1 ZINC000257274766 570131057 /nfs/dbraw/zinc/13/10/57/570131057.db2.gz NMNONUKTQONJMO-NRFANRHFSA-N 1 2 454.546 2.138 40 0 JEABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3cccc(OCCN4CCCC4=O)c3)CC[N@@H+]2C)c1 ZINC000257282433 570133448 /nfs/dbraw/zinc/13/34/48/570133448.db2.gz OTTPFNMMHMHPAA-HSZRJFAPSA-N 1 2 464.566 2.176 40 0 JEABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3cccc(OCCN4CCCC4=O)c3)CC[N@H+]2C)c1 ZINC000257282433 570133449 /nfs/dbraw/zinc/13/34/49/570133449.db2.gz OTTPFNMMHMHPAA-HSZRJFAPSA-N 1 2 464.566 2.176 40 0 JEABLO Cc1cn([C@H]2CN(C(=O)CCCn3c4ccccc4[nH+]c3C(C)C)C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O ZINC000257323684 570145670 /nfs/dbraw/zinc/14/56/70/570145670.db2.gz WLLIZTNOVASOCT-JDITYXQVSA-N 1 2 497.596 2.096 40 0 JEABLO COc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)cc1 ZINC000408578776 570206423 /nfs/dbraw/zinc/20/64/23/570206423.db2.gz MDGMQSLCJRYMCF-LJQANCHMSA-N 1 2 491.548 2.469 40 0 JEABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1ccc(F)cc1 ZINC000012530263 291471562 /nfs/dbraw/zinc/47/15/62/291471562.db2.gz XGXCKTDZMRXPLQ-FQEVSTJZSA-N 1 2 459.499 2.368 40 0 biogenic,in-vitro JEABLO C[C@@H]1CCC[N@@H+]([C@@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000012713213 195095978 /nfs/dbraw/zinc/09/59/78/195095978.db2.gz BRPYVDXPMKQHJZ-IVZHQMGZSA-N 1 2 452.515 2.244 40 0 JEABLO C[C@@H]1CCC[N@H+]([C@@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000012713213 195095981 /nfs/dbraw/zinc/09/59/81/195095981.db2.gz BRPYVDXPMKQHJZ-IVZHQMGZSA-N 1 2 452.515 2.244 40 0 JEABLO Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000020638801 195192489 /nfs/dbraw/zinc/19/24/89/195192489.db2.gz NSIIVCOZGHWMBA-QFIPXVFZSA-N 1 2 484.000 2.126 40 0 JEABLO CC(C)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020803052 195228114 /nfs/dbraw/zinc/22/81/14/195228114.db2.gz ISHUXSJOCIQGRZ-DEOSSOPVSA-N 1 2 477.609 2.288 40 0 JEABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)ccc3[nH]c2=O)[NH+]2CCC(O)CC2)cc1 ZINC000057589453 195351127 /nfs/dbraw/zinc/35/11/27/195351127.db2.gz SJBARNSHXXHAJV-HSZRJFAPSA-N 1 2 460.538 2.426 40 0 JEABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cccc(C)c3[nH]c2=O)[NH+]2CCC(O)CC2)cc1 ZINC000057589701 195351491 /nfs/dbraw/zinc/35/14/91/195351491.db2.gz POCXPPGSYSFQMF-QHCPKHFHSA-N 1 2 460.538 2.426 40 0 JEABLO C[C@H]1CCC[N@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)C1 ZINC000096306541 130056923 /nfs/dbraw/zinc/05/69/23/130056923.db2.gz QOYGMKGFRZZQSU-AWEZNQCLSA-N 1 2 460.376 2.476 40 0 JEABLO C[C@H]1CCC[N@@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)C1 ZINC000096306541 130056925 /nfs/dbraw/zinc/05/69/25/130056925.db2.gz QOYGMKGFRZZQSU-AWEZNQCLSA-N 1 2 460.376 2.476 40 0 JEABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466972 526051299 /nfs/dbraw/zinc/05/12/99/526051299.db2.gz NNWBKAZWOCFVGA-GDQGXXANSA-N 1 2 486.657 2.088 40 0 biogenic,in-vitro JEABLO C[C@H](C(=O)NCc1ccccc1-n1cc[nH+]c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000020457050 526085475 /nfs/dbraw/zinc/08/54/75/526085475.db2.gz GCENNTYDYCMLGQ-MRXNPFEDSA-N 1 2 456.524 2.114 40 0 JEABLO S=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cc[nH+]c2)cc1)NC1CCCCC1 ZINC000004147890 526385898 /nfs/dbraw/zinc/38/58/98/526385898.db2.gz DEATWCLAXFAFLX-UWHLTILDSA-N 1 2 496.597 2.155 40 0 biogenic,in-vitro JEABLO O=C(NCc1ccccc1)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000019372678 526732427 /nfs/dbraw/zinc/73/24/27/526732427.db2.gz SVFINKLMTXLCJG-UHFFFAOYSA-N 1 2 464.522 2.301 40 0 JEABLO C[N@H+](Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=S)NC2CCCCC2)nn1)Cc1ccccc1 ZINC000005399794 554490384 /nfs/dbraw/zinc/49/03/84/554490384.db2.gz KUEOUMBASRMVQZ-MYDTUXCISA-N 1 2 470.643 2.414 40 0 biogenic,in-vitro JEABLO C[N@@H+](Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=S)NC2CCCCC2)nn1)Cc1ccccc1 ZINC000005399794 554490385 /nfs/dbraw/zinc/49/03/85/554490385.db2.gz KUEOUMBASRMVQZ-MYDTUXCISA-N 1 2 470.643 2.414 40 0 biogenic,in-vitro JEABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013500572 555441851 /nfs/dbraw/zinc/44/18/51/555441851.db2.gz RZNPVUHDFMZEEC-JOCHJYFZSA-N 1 2 470.574 2.276 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013500572 555441854 /nfs/dbraw/zinc/44/18/54/555441854.db2.gz RZNPVUHDFMZEEC-JOCHJYFZSA-N 1 2 470.574 2.276 40 0 JEABLO CC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CC[NH+](Cc2ccco2)CC1 ZINC000019366621 556346296 /nfs/dbraw/zinc/34/62/96/556346296.db2.gz GWXKWYQWENOXGG-QFIPXVFZSA-N 1 2 491.552 2.499 40 0 JEABLO COCCn1nnnc1C[N@H+](CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000019594170 556356117 /nfs/dbraw/zinc/35/61/17/556356117.db2.gz HYZHFHBXXIKKPG-UHFFFAOYSA-N 1 2 476.537 2.177 40 0 JEABLO COCCn1nnnc1C[N@@H+](CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000019594170 556356119 /nfs/dbraw/zinc/35/61/19/556356119.db2.gz HYZHFHBXXIKKPG-UHFFFAOYSA-N 1 2 476.537 2.177 40 0 JEABLO Cc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1C ZINC000019823440 556393700 /nfs/dbraw/zinc/39/37/00/556393700.db2.gz KLAOHCOARSOHCE-NRFANRHFSA-N 1 2 458.628 2.333 40 0 JEABLO Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NC[C@H]3CCCO3)cc12 ZINC000019824114 556395160 /nfs/dbraw/zinc/39/51/60/556395160.db2.gz MCIZOZSIWPFJGE-HXUWFJFHSA-N 1 2 458.628 2.333 40 0 JEABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccc(OC(F)(F)F)cc3)C2)C(=O)N1Cc1ccccc1 ZINC000225381763 560044130 /nfs/dbraw/zinc/04/41/30/560044130.db2.gz UVDYREUUFMFGBA-QUCCMNQESA-N 1 2 475.467 2.144 40 0 biogenic,in-vitro JEABLO CCOC(=O)[C@@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(O)c1 ZINC000054112899 569589258 /nfs/dbraw/zinc/58/92/58/569589258.db2.gz MCUFAYGZEIVVJD-XZOQPEGZSA-N 1 2 494.548 2.198 40 0 JEABLO C[NH+]1CCN(S(=O)(=O)c2ccc(-c3noc([C@@H]4CCCN(C(=O)c5ccco5)C4)n3)cc2)CC1 ZINC000036351135 569771142 /nfs/dbraw/zinc/77/11/42/569771142.db2.gz KQQFKIGUYMGBFO-GOSISDBHSA-N 1 2 485.566 2.286 40 0 JEABLO C[NH+]1CCN(S(=O)(=O)c2ccc(-c3noc(C4CCN(C(=O)c5ccco5)CC4)n3)cc2)CC1 ZINC000036351131 569771202 /nfs/dbraw/zinc/77/12/02/569771202.db2.gz VTRVBWIWHFCBHH-UHFFFAOYSA-N 1 2 485.566 2.286 40 0 JEABLO COCc1nn2c(nnc(C(=O)N3CC[NH+](C)CC3)c2C)c1-c1ccc(Br)cc1 ZINC000040372550 569824115 /nfs/dbraw/zinc/82/41/15/569824115.db2.gz LPCHAWPNTOWRJD-UHFFFAOYSA-N 1 2 459.348 2.396 40 0 JEABLO C[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1)c1ccc2c(c1)OCCO2 ZINC000222722606 569889576 /nfs/dbraw/zinc/88/95/76/569889576.db2.gz FWEAFPDZULNORH-KRWDZBQOSA-N 1 2 459.568 2.026 40 0 JEABLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1-n1cnnc1 ZINC000223174134 569902031 /nfs/dbraw/zinc/90/20/31/569902031.db2.gz ATQWDVAPBMASRA-FCHUYYIVSA-N 1 2 466.615 2.098 40 0 JEABLO Cc1cccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2=O)c1 ZINC000408614790 569974206 /nfs/dbraw/zinc/97/42/06/569974206.db2.gz ICFKMWDMIZSTJH-LJQANCHMSA-N 1 2 450.539 2.049 40 0 JEABLO CCn1c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CC[NH+](C)CC4)cc3)cc2sc1=O ZINC000225113890 569975641 /nfs/dbraw/zinc/97/56/41/569975641.db2.gz QCFRCBNUQGIZQM-UHFFFAOYSA-N 1 2 474.608 2.412 40 0 JEABLO COC(=O)c1c(NC(=O)CN(c2ccccc2C)S(C)(=O)=O)sc2c1CC[N@H+](C)C2 ZINC000408618423 569976771 /nfs/dbraw/zinc/97/67/71/569976771.db2.gz KGTSIWJBJDADFK-UHFFFAOYSA-N 1 2 451.570 2.236 40 0 JEABLO COC(=O)c1c(NC(=O)CN(c2ccccc2C)S(C)(=O)=O)sc2c1CC[N@@H+](C)C2 ZINC000408618423 569976773 /nfs/dbraw/zinc/97/67/73/569976773.db2.gz KGTSIWJBJDADFK-UHFFFAOYSA-N 1 2 451.570 2.236 40 0 JEABLO O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCC[NH+]1CCOCC1 ZINC000408621568 569978301 /nfs/dbraw/zinc/97/83/01/569978301.db2.gz OSBKCAOVPBOOSL-UHFFFAOYSA-N 1 2 496.427 2.088 40 0 JEABLO C[C@H](C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000408704101 570023671 /nfs/dbraw/zinc/02/36/71/570023671.db2.gz JQEKAMYYXABCTO-AQDCRGGLSA-N 1 2 485.606 2.470 40 0 JEABLO CC1CCN(c2cc(Sc3ncccn3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)CC1 ZINC000225904177 570026685 /nfs/dbraw/zinc/02/66/85/570026685.db2.gz AZTGMZUBYQBFPJ-UHFFFAOYSA-N 1 2 474.660 2.273 40 0 JEABLO C[C@H]1CCCN(c2cc(Sc3ncccn3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225904453 570026798 /nfs/dbraw/zinc/02/67/98/570026798.db2.gz VDZYTWXXBFCQBL-INIZCTEOSA-N 1 2 474.660 2.273 40 0 JEABLO COc1c(I)cc([C@H]2NC(=O)CC[NH2+]2)cc1I ZINC000408737831 570031001 /nfs/dbraw/zinc/03/10/01/570031001.db2.gz PDKGGDUGDNYUNG-LLVKDONJSA-N 1 2 458.037 2.013 40 0 JEABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCOC[C@@H](Cc2cccn3nccc23)C1 ZINC000257245069 570121529 /nfs/dbraw/zinc/12/15/29/570121529.db2.gz INYZLXXNRMJYMC-NRFANRHFSA-N 1 2 464.566 2.377 40 0 JEABLO CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)Nc2ccc3c(c2)[nH+]c(C)n3C)[C@H]1c1ccccc1 ZINC000257282530 570133373 /nfs/dbraw/zinc/13/33/73/570133373.db2.gz OUCICBHXMPOUEW-RSEQLOHWSA-N 1 2 476.581 2.229 40 0 JEABLO O=C1O[C@]2(CN1c1ccc(Cl)cc1)COCC[N@H+](Cc1ccnc(N3CCOCC3)n1)C2 ZINC000257291269 570135821 /nfs/dbraw/zinc/13/58/21/570135821.db2.gz QGICEHMHJKFXGP-JOCHJYFZSA-N 1 2 459.934 2.194 40 0 JEABLO O=C1O[C@]2(CN1c1ccc(Cl)cc1)COCC[N@@H+](Cc1ccnc(N3CCOCC3)n1)C2 ZINC000257291269 570135822 /nfs/dbraw/zinc/13/58/22/570135822.db2.gz QGICEHMHJKFXGP-JOCHJYFZSA-N 1 2 459.934 2.194 40 0 JEABLO O=C(Cn1cc[nH+]c1)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 ZINC000257307603 570140741 /nfs/dbraw/zinc/14/07/41/570140741.db2.gz SZKXIIIUUIBLSR-QHCPKHFHSA-N 1 2 460.962 2.473 40 0 JEABLO COc1ccccc1[C@@H]1CN(C(=O)c2ccccc2OCC[NH+]2CCOCC2)CCN1C(C)=O ZINC000257309211 570141112 /nfs/dbraw/zinc/14/11/12/570141112.db2.gz TZZDXPRTIPHOIG-QHCPKHFHSA-N 1 2 467.566 2.452 40 0 JEABLO CC(=O)N1CC[N@H+](CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257339157 570150089 /nfs/dbraw/zinc/15/00/89/570150089.db2.gz ZAKXEQIPZZQFRN-GOSISDBHSA-N 1 2 472.549 2.366 40 0 JEABLO CC(=O)N1CC[N@@H+](CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257339157 570150091 /nfs/dbraw/zinc/15/00/91/570150091.db2.gz ZAKXEQIPZZQFRN-GOSISDBHSA-N 1 2 472.549 2.366 40 0 JEABLO Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCC[NH+]4CCOCC4)CC3=O)cc2)c1 ZINC000408574145 570205321 /nfs/dbraw/zinc/20/53/21/570205321.db2.gz CMRRRONALNJDAF-NRFANRHFSA-N 1 2 494.592 2.122 40 0 JEABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000012530260 291471552 /nfs/dbraw/zinc/47/15/52/291471552.db2.gz FKBZLDFGUUWLQA-QFIPXVFZSA-N 1 2 498.561 2.187 40 0 biogenic,in-vitro JEABLO CC(C)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000020803067 195228081 /nfs/dbraw/zinc/22/80/81/195228081.db2.gz WGAWMRGWLZKDIX-DEOSSOPVSA-N 1 2 495.599 2.427 40 0 JEABLO C[NH+]1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000014867824 523915306 /nfs/dbraw/zinc/91/53/06/523915306.db2.gz BBRJOPKTWCACIA-UHFFFAOYSA-N 1 2 474.402 2.186 40 0 JEABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000020460449 526649351 /nfs/dbraw/zinc/64/93/51/526649351.db2.gz SKPJRZKHPYGSJK-UHFFFAOYSA-N 1 2 460.943 2.477 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](C)c3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000013510392 555482280 /nfs/dbraw/zinc/48/22/80/555482280.db2.gz ZEOCTAOAZJBHRP-JXFKEZNVSA-N 1 2 456.547 2.038 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](C)c3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000013510392 555482282 /nfs/dbraw/zinc/48/22/82/555482282.db2.gz ZEOCTAOAZJBHRP-JXFKEZNVSA-N 1 2 456.547 2.038 40 0 JEABLO O=c1[nH]c2ccc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2[nH]c1=O ZINC000013582136 555520242 /nfs/dbraw/zinc/52/02/42/555520242.db2.gz STNBLXBAWDADBY-UHFFFAOYSA-N 1 2 476.558 2.312 40 0 JEABLO O=c1[nH]c2cc3c(cc2cc1CN(CC[NH+]1CCOCC1)C(=S)NCc1ccco1)OCO3 ZINC000019940474 555558479 /nfs/dbraw/zinc/55/84/79/555558479.db2.gz WIKHAZJRXMULMY-UHFFFAOYSA-N 1 2 470.551 2.059 40 0 JEABLO CCc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000019961881 555572587 /nfs/dbraw/zinc/57/25/87/555572587.db2.gz GDMVXUYLRKZLQF-HSZRJFAPSA-N 1 2 498.027 2.380 40 0 JEABLO CCS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCO2 ZINC000014398758 555804282 /nfs/dbraw/zinc/80/42/82/555804282.db2.gz RMKMVKRVHIYGRT-RMKNXTFCSA-N 1 2 471.579 2.429 40 0 JEABLO CC(=O)Nc1cccc(N2C(=O)C[C@@H]([NH+]3CCC(NC(=O)c4ccc(F)cc4)CC3)C2=O)c1 ZINC000015024144 555864735 /nfs/dbraw/zinc/86/47/35/555864735.db2.gz GUZVKFJBTYIVJW-OAQYLSRUSA-N 1 2 452.486 2.310 40 0 JEABLO CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022252899 555901313 /nfs/dbraw/zinc/90/13/13/555901313.db2.gz GDWNGGUCWSVFSH-UHFFFAOYSA-N 1 2 461.584 2.448 40 0 JEABLO CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1Cl ZINC000022269801 555908621 /nfs/dbraw/zinc/90/86/21/555908621.db2.gz CCADPZIURHNFOV-NRFANRHFSA-N 1 2 496.029 2.077 40 0 JEABLO COCCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c2ccc(-c2ccccc2C[NH+]2CCOCC2)c1=O ZINC000015672349 555929433 /nfs/dbraw/zinc/92/94/33/555929433.db2.gz SEJBNWBIITYDBM-PZJWPPBQSA-N 1 2 451.567 2.330 40 0 biogenic,in-vitro JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000019817915 556384496 /nfs/dbraw/zinc/38/44/96/556384496.db2.gz SBNHFYRYGYYCRN-DHIUTWEWSA-N 1 2 496.564 2.241 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000019817856 556384601 /nfs/dbraw/zinc/38/46/01/556384601.db2.gz ZFLJKGSNCGBFPH-YADHBBJMSA-N 1 2 466.538 2.232 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000019817981 556384894 /nfs/dbraw/zinc/38/48/94/556384894.db2.gz DABNITGNWUUYKB-RTWAWAEBSA-N 1 2 454.502 2.363 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000019817926 556384964 /nfs/dbraw/zinc/38/49/64/556384964.db2.gz CZGHARDJSDWURK-YADHBBJMSA-N 1 2 484.528 2.371 40 0 JEABLO Cn1c2nc(N3CC[NH+](Cc4cccc(Cl)c4)CC3)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000056952596 569593222 /nfs/dbraw/zinc/59/32/22/569593222.db2.gz QNXPMZXFYWDMQQ-UHFFFAOYSA-N 1 2 464.957 2.447 40 0 JEABLO COc1ccc(CN2C[C@]3(CO[C@@H](C(=O)NCC[NH+]4CCOCC4)C3)c3ccccc32)cc1 ZINC000096144513 569736508 /nfs/dbraw/zinc/73/65/08/569736508.db2.gz HWPQIQALSBGIPV-AOYPEHQESA-N 1 2 451.567 2.191 40 0 JEABLO COc1ccc(CN2C[C@]3(CO[C@H](C(=O)NCC[NH+]4CCOCC4)C3)c3ccccc32)cc1 ZINC000107182148 569856279 /nfs/dbraw/zinc/85/62/79/569856279.db2.gz HWPQIQALSBGIPV-AZGAKELHSA-N 1 2 451.567 2.191 40 0 JEABLO COC(=O)c1cn(C(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)c2ccccc12 ZINC000222630343 569887361 /nfs/dbraw/zinc/88/73/61/569887361.db2.gz QCJUYXOLMFZSBP-UHFFFAOYSA-N 1 2 455.536 2.361 40 0 JEABLO C[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1)c1ccc2c(c1)OCCO2 ZINC000222722543 569889568 /nfs/dbraw/zinc/88/95/68/569889568.db2.gz FWEAFPDZULNORH-QGZVFWFLSA-N 1 2 459.568 2.026 40 0 JEABLO CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000223943272 569927928 /nfs/dbraw/zinc/92/79/28/569927928.db2.gz AAVKPAHSILVSQY-OAQYLSRUSA-N 1 2 489.594 2.313 40 0 JEABLO COc1ccc(N(CCCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1 ZINC000224107720 569933393 /nfs/dbraw/zinc/93/33/93/569933393.db2.gz JUTNKJLYIHLZSR-UHFFFAOYSA-N 1 2 489.594 2.315 40 0 JEABLO CSc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000224786819 569957539 /nfs/dbraw/zinc/95/75/39/569957539.db2.gz CVXDLYKGABHNRF-UHFFFAOYSA-N 1 2 477.608 2.102 40 0 JEABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCC1(c2ccccc2)CCOCC1 ZINC000224891353 569962079 /nfs/dbraw/zinc/96/20/79/569962079.db2.gz OQQDOMQQSUFBCC-UHFFFAOYSA-N 1 2 471.623 2.409 40 0 JEABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCO2 ZINC000408607491 569971474 /nfs/dbraw/zinc/97/14/74/569971474.db2.gz MPGTVJVZQUVQDU-VMPITWQZSA-N 1 2 457.552 2.039 40 0 JEABLO Cc1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000408614739 569974243 /nfs/dbraw/zinc/97/42/43/569974243.db2.gz HBVRRSNLMBRCOB-UHFFFAOYSA-N 1 2 451.976 2.292 40 0 JEABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)Cc2ccccc2Cl)cc1 ZINC000408620027 569977627 /nfs/dbraw/zinc/97/76/27/569977627.db2.gz IVMRQMCFPSOYOZ-UHFFFAOYSA-N 1 2 466.003 2.288 40 0 JEABLO Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCC[NH+]2CCOCC2)c(C)c1 ZINC000408622447 569978873 /nfs/dbraw/zinc/97/88/73/569978873.db2.gz OPYPEHPUGLCXKY-UHFFFAOYSA-N 1 2 473.639 2.294 40 0 JEABLO O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCCn1cc[nH+]c1 ZINC000408626993 569980959 /nfs/dbraw/zinc/98/09/59/569980959.db2.gz XBMYVIQUYRAXLW-UHFFFAOYSA-N 1 2 474.514 2.195 40 0 JEABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccc(Br)cc2)cc1 ZINC000408630227 569982070 /nfs/dbraw/zinc/98/20/70/569982070.db2.gz PSWTVOUCBUADIA-UHFFFAOYSA-N 1 2 496.427 2.401 40 0 JEABLO CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCC[NH+]3CCOCC3)c(C)c2)cc1 ZINC000408675032 570009863 /nfs/dbraw/zinc/00/98/63/570009863.db2.gz PHWGNHMBNKOCSW-UHFFFAOYSA-N 1 2 477.583 2.022 40 0 JEABLO COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408703876 570023608 /nfs/dbraw/zinc/02/36/08/570023608.db2.gz UXLMDFABXRWOQK-UHFFFAOYSA-N 1 2 487.578 2.166 40 0 JEABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(N2CCCC2)cc(N2Cc3ccccc3C2)n1 ZINC000225903289 570026609 /nfs/dbraw/zinc/02/66/09/570026609.db2.gz UMKNBHLMGLUGHM-UHFFFAOYSA-N 1 2 453.616 2.216 40 0 JEABLO CCc1ccc(N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1 ZINC000409028752 570105391 /nfs/dbraw/zinc/10/53/91/570105391.db2.gz RKRKBIXWZROQLJ-UHFFFAOYSA-N 1 2 459.568 2.088 40 0 JEABLO CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCOC[C@@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257235948 570118882 /nfs/dbraw/zinc/11/88/82/570118882.db2.gz HAEWIIPJEIOLSP-FQEVSTJZSA-N 1 2 450.539 2.326 40 0 JEABLO O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1)c1cocn1 ZINC000257246846 570122189 /nfs/dbraw/zinc/12/21/89/570122189.db2.gz IWBWKKNFJPLXPV-AZOUXBGGSA-N 1 2 466.513 2.315 40 0 JEABLO Cc1[nH+]c2cc(NC(=O)CN3CCN(S(C)(=O)=O)C[C@@H](COc4ccccc4)C3)ccc2n1C ZINC000257255346 570124818 /nfs/dbraw/zinc/12/48/18/570124818.db2.gz KHCNZKNKXVCYTO-IBGZPJMESA-N 1 2 485.610 2.093 40 0 JEABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 ZINC000257274840 570131033 /nfs/dbraw/zinc/13/10/33/570131033.db2.gz NMWDUDAPVSKSDF-QHCPKHFHSA-N 1 2 462.978 2.281 40 0 JEABLO Cc1nn(C)cc1C[N@H+]1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 ZINC000257274840 570131034 /nfs/dbraw/zinc/13/10/34/570131034.db2.gz NMWDUDAPVSKSDF-QHCPKHFHSA-N 1 2 462.978 2.281 40 0 JEABLO COc1cccc(C(=O)N2CC[N@H+](Cc3ccccc3)C[C@@H]2C(N)=O)c1OCc1ccccn1 ZINC000257283308 570133640 /nfs/dbraw/zinc/13/36/40/570133640.db2.gz OXTCXTWTRXJABA-JOCHJYFZSA-N 1 2 460.534 2.481 40 0 JEABLO COc1cccc(C(=O)N2CC[N@@H+](Cc3ccccc3)C[C@@H]2C(N)=O)c1OCc1ccccn1 ZINC000257283308 570133641 /nfs/dbraw/zinc/13/36/41/570133641.db2.gz OXTCXTWTRXJABA-JOCHJYFZSA-N 1 2 460.534 2.481 40 0 JEABLO COc1ccccc1[C@@H]1CN(C(=O)c2cccc(OCC[NH+]3CCOCC3)c2)CCN1C(C)=O ZINC000257290152 570135564 /nfs/dbraw/zinc/13/55/64/570135564.db2.gz QBULJOKGWCPTOG-DEOSSOPVSA-N 1 2 467.566 2.452 40 0 JEABLO Cc1cc(Nc2cccc(C(=O)N3CC[C@H](n4cc(C)c(=O)[nH]c4=O)[C@@](C)(O)C3)c2)nc(C)[nH+]1 ZINC000257296305 570137385 /nfs/dbraw/zinc/13/73/85/570137385.db2.gz RCDXZFYLQWXZIG-CYFREDJKSA-N 1 2 464.526 2.246 40 0 JEABLO O=C(Cn1cc[nH+]c1)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 ZINC000257307602 570140518 /nfs/dbraw/zinc/14/05/18/570140518.db2.gz SZKXIIIUUIBLSR-HSZRJFAPSA-N 1 2 460.962 2.473 40 0 JEABLO COc1ccc([C@@H]2CN(C(=O)c3cccc(OCC[NH+]4CCOCC4)c3)CCN2C(C)=O)cc1 ZINC000257312832 570142419 /nfs/dbraw/zinc/14/24/19/570142419.db2.gz UPTDGPXCGWHGDN-VWLOTQADSA-N 1 2 467.566 2.452 40 0 JEABLO CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000409206031 570167160 /nfs/dbraw/zinc/16/71/60/570167160.db2.gz GXTQREAXTIVZDC-UHFFFAOYSA-N 1 2 489.594 2.215 40 0 JEABLO Cc1ccc(S(=O)(=O)N2CC3(C2)COC2(CCN(C(=O)OC(C)(C)C)CC2)C[NH2+]3)cc1 ZINC000306145962 570178812 /nfs/dbraw/zinc/17/88/12/570178812.db2.gz XIKREEHTTUVVAX-UHFFFAOYSA-N 1 2 451.589 2.128 40 0 JEABLO C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000409253887 570186543 /nfs/dbraw/zinc/18/65/43/570186543.db2.gz YLLZMJYPUAPUKK-HNNXBMFYSA-N 1 2 465.959 2.080 40 0 JEABLO Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCC[NH+]4CCOCC4)CC3=O)cc2)c1 ZINC000408581721 570206748 /nfs/dbraw/zinc/20/67/48/570206748.db2.gz UCWFWKBDJMJOIL-NRFANRHFSA-N 1 2 494.592 2.122 40 0 JEABLO Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCC[NH+]4CCOCC4)CC3=O)cc2)c(C)c1 ZINC000408582565 570207006 /nfs/dbraw/zinc/20/70/06/570207006.db2.gz XBZCLXCZYYPXIF-NRFANRHFSA-N 1 2 494.592 2.122 40 0 JEABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CCCCCC1)OCO3 ZINC000008617351 194472100 /nfs/dbraw/zinc/47/21/00/194472100.db2.gz OGDDSGHWIILRTD-IERDGZPVSA-N 1 2 452.515 2.388 40 0 JEABLO Cc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000020638966 195192583 /nfs/dbraw/zinc/19/25/83/195192583.db2.gz WPKUNALCIPPDMC-JOCHJYFZSA-N 1 2 484.000 2.126 40 0 JEABLO Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000020638806 195192680 /nfs/dbraw/zinc/19/26/80/195192680.db2.gz NSIIVCOZGHWMBA-JOCHJYFZSA-N 1 2 484.000 2.126 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)Cc3nnnn3Cc3ccc(OC)cc3)cc2c1 ZINC000057642686 195356255 /nfs/dbraw/zinc/35/62/55/195356255.db2.gz JCSLWOWGCNDQHO-UHFFFAOYSA-N 1 2 478.553 2.355 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)Cc3nnnn3Cc3ccc(OC)cc3)cc2c1 ZINC000057642686 195356257 /nfs/dbraw/zinc/35/62/57/195356257.db2.gz JCSLWOWGCNDQHO-UHFFFAOYSA-N 1 2 478.553 2.355 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000019817924 521093097 /nfs/dbraw/zinc/09/30/97/521093097.db2.gz CZGHARDJSDWURK-FCHUYYIVSA-N 1 2 484.528 2.371 40 0 JEABLO CCOC(=O)[C@H]([NH3+])Cc1cc(I)c(O)c(I)c1 ZINC000004744407 521260942 /nfs/dbraw/zinc/26/09/42/521260942.db2.gz SQXBQMHYZIZTER-SECBINFHSA-N 1 2 461.037 2.034 40 0 JEABLO CN(C)S(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1F ZINC000020454882 521955550 /nfs/dbraw/zinc/95/55/50/521955550.db2.gz CWHFQBWCQRRNNH-DHZHZOJOSA-N 1 2 460.575 2.296 40 0 JEABLO C[C@@H](C(=O)NCc1ccccc1-n1cc[nH+]c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000020457051 524212915 /nfs/dbraw/zinc/21/29/15/524212915.db2.gz GCENNTYDYCMLGQ-INIZCTEOSA-N 1 2 456.524 2.114 40 0 JEABLO COc1ccc(NC(=O)c2ccc(Cn3cc[nH+]c3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000044882262 524633592 /nfs/dbraw/zinc/63/35/92/524633592.db2.gz VQVWNWNMSSFJTA-UHFFFAOYSA-N 1 2 456.524 2.213 40 0 JEABLO Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c(C)c1 ZINC000022609514 525089474 /nfs/dbraw/zinc/08/94/74/525089474.db2.gz SLRAIPOHMSOJHR-QHCPKHFHSA-N 1 2 498.027 2.435 40 0 JEABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020467143 526052154 /nfs/dbraw/zinc/05/21/54/526052154.db2.gz JIQXDSNNDLXCEN-MJBMUZESSA-N 1 2 486.657 2.088 40 0 biogenic,in-vitro JEABLO CCC(C)(C)n1nnnc1CN(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000000925661 553861756 /nfs/dbraw/zinc/86/17/56/553861756.db2.gz VVMYVAARLHODLP-UHFFFAOYSA-N 1 2 453.591 2.303 40 0 JEABLO COc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(C[N@H+](C)Cc3ccccc3)nn2)cc1 ZINC000005398994 554490016 /nfs/dbraw/zinc/49/00/16/554490016.db2.gz UKAUGMQANYMWLM-CJRSTVEYSA-N 1 2 463.538 2.056 40 0 biogenic,in-vitro JEABLO COc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(C[N@@H+](C)Cc3ccccc3)nn2)cc1 ZINC000005398994 554490019 /nfs/dbraw/zinc/49/00/19/554490019.db2.gz UKAUGMQANYMWLM-CJRSTVEYSA-N 1 2 463.538 2.056 40 0 biogenic,in-vitro JEABLO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@H+](CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013499664 555433934 /nfs/dbraw/zinc/43/39/34/555433934.db2.gz PSDYJCAGCPDNBW-FQEVSTJZSA-N 1 2 470.574 2.420 40 0 JEABLO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@@H+](CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013499664 555433939 /nfs/dbraw/zinc/43/39/39/555433939.db2.gz PSDYJCAGCPDNBW-FQEVSTJZSA-N 1 2 470.574 2.420 40 0 JEABLO CC[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1ccccc1)S(C)(=O)=O ZINC000013711384 555588906 /nfs/dbraw/zinc/58/89/06/555588906.db2.gz SRUTZHQPGHGWPW-HXUWFJFHSA-N 1 2 459.568 2.304 40 0 JEABLO CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CC[NH+](CC)CC3)ccc1OCC)[nH]c2=O ZINC000021981373 555859260 /nfs/dbraw/zinc/85/92/60/555859260.db2.gz MJEXYQIZUOHDGY-UHFFFAOYSA-N 1 2 488.614 2.001 40 0 in-vitro JEABLO COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2cc[nH+]c2)cc1C ZINC000022247277 555897625 /nfs/dbraw/zinc/89/76/25/555897625.db2.gz YAIBWBLMAMKNQH-NRFANRHFSA-N 1 2 456.568 2.296 40 0 JEABLO COCCn1nnnc1[C@@H](C(C)C)[N@H+](CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000022928383 555979036 /nfs/dbraw/zinc/97/90/36/555979036.db2.gz HRIJYIDPWINBAR-XMMPIXPASA-N 1 2 497.644 2.309 40 0 JEABLO COCCn1nnnc1[C@@H](C(C)C)[N@@H+](CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000022928383 555979039 /nfs/dbraw/zinc/97/90/39/555979039.db2.gz HRIJYIDPWINBAR-XMMPIXPASA-N 1 2 497.644 2.309 40 0 JEABLO COCCn1nnnc1[C@@H](C(C)C)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000022928383 555979041 /nfs/dbraw/zinc/97/90/41/555979041.db2.gz HRIJYIDPWINBAR-XMMPIXPASA-N 1 2 497.644 2.309 40 0 JEABLO COCCn1nnnc1[C@H](c1ccc(OC)cc1)N1CC[NH+](Cc2ccccc2OC)CC1 ZINC000022928867 555980543 /nfs/dbraw/zinc/98/05/43/555980543.db2.gz ZWBHILBIGJHZPP-QHCPKHFHSA-N 1 2 452.559 2.244 40 0 JEABLO COc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1C ZINC000016283004 556132520 /nfs/dbraw/zinc/13/25/20/556132520.db2.gz SBDSTIGMHNZHIM-JXMROGBWSA-N 1 2 457.596 2.482 40 0 JEABLO O=C(NCCCn1cc[nH+]c1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 ZINC000030850274 556377164 /nfs/dbraw/zinc/37/71/64/556377164.db2.gz KIZLKFCPOISWBE-UHFFFAOYSA-N 1 2 469.405 2.394 40 0 JEABLO COCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O ZINC000019823370 556393759 /nfs/dbraw/zinc/39/37/59/556393759.db2.gz UQGBFFKPKRSARO-UHFFFAOYSA-N 1 2 453.008 2.145 40 0 JEABLO Cc1cc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NC[C@H]3CCCO3)cc2c1 ZINC000019823858 556394785 /nfs/dbraw/zinc/39/47/85/556394785.db2.gz XNCYPQMCDRCMSF-OAQYLSRUSA-N 1 2 458.628 2.333 40 0 JEABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NC[C@H]3CCCO3)cc2c1 ZINC000019824468 556395652 /nfs/dbraw/zinc/39/56/52/556395652.db2.gz LSVGWPXYMMWHMI-OAQYLSRUSA-N 1 2 474.627 2.115 40 0 JEABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CCCCCC1)OCO3 ZINC000008582723 562939965 /nfs/dbraw/zinc/93/99/65/562939965.db2.gz OGDDSGHWIILRTD-IIBYNOLFSA-N 1 2 452.515 2.388 40 0 JEABLO COc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000066358886 569677188 /nfs/dbraw/zinc/67/71/88/569677188.db2.gz AXSWBKZZJGEDML-VMPITWQZSA-N 1 2 485.606 2.187 40 0 JEABLO COc1ccc(CN2C[C@@]3(CO[C@@H](C(=O)NCC[NH+]4CCOCC4)C3)c3ccccc32)cc1 ZINC000096144514 569736542 /nfs/dbraw/zinc/73/65/42/569736542.db2.gz HWPQIQALSBGIPV-RSXGOPAZSA-N 1 2 451.567 2.191 40 0 JEABLO CC(C)Sc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)s1 ZINC000224363786 569942034 /nfs/dbraw/zinc/94/20/34/569942034.db2.gz XZAPVBXIQMOCMH-UHFFFAOYSA-N 1 2 455.631 2.368 40 0 JEABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2cccc(Br)c2)cc1 ZINC000408601664 569969167 /nfs/dbraw/zinc/96/91/67/569969167.db2.gz BDDUGHSSVUVSSA-UHFFFAOYSA-N 1 2 496.427 2.401 40 0 JEABLO COc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccc(Cl)cc2)cc1OC ZINC000408602033 569969448 /nfs/dbraw/zinc/96/94/48/569969448.db2.gz BXOVXHQQDVYLQP-UHFFFAOYSA-N 1 2 498.001 2.001 40 0 JEABLO COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)c2ccc(F)cc2)cc1OC ZINC000408604027 569970205 /nfs/dbraw/zinc/97/02/05/569970205.db2.gz GUAQIGKBSWDCOE-UHFFFAOYSA-N 1 2 476.530 2.441 40 0 JEABLO Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1C ZINC000408614284 569973752 /nfs/dbraw/zinc/97/37/52/569973752.db2.gz AMLAGXYUCIMDQJ-HXUWFJFHSA-N 1 2 464.566 2.357 40 0 JEABLO Cc1ccccc1N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCC[NH+]2CCOCC2)CC1=O ZINC000408614571 569974067 /nfs/dbraw/zinc/97/40/67/569974067.db2.gz DTDMFFKWQATKDK-IBGZPJMESA-N 1 2 450.539 2.049 40 0 JEABLO O=C(COc1ccc(N2C[C@@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1)NCc1ccccc1 ZINC000408615918 569975155 /nfs/dbraw/zinc/97/51/55/569975155.db2.gz UNHZCRLQTNDWTK-NRFANRHFSA-N 1 2 475.549 2.138 40 0 JEABLO O=C(NCC[NH+]1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 ZINC000408616153 569975206 /nfs/dbraw/zinc/97/52/06/569975206.db2.gz WPLURRZFNZBAEY-QGZVFWFLSA-N 1 2 470.957 2.394 40 0 JEABLO Cc1ccc(CN(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000408617614 569976266 /nfs/dbraw/zinc/97/62/66/569976266.db2.gz CSWYUXOHWZXVLH-UHFFFAOYSA-N 1 2 466.003 2.288 40 0 JEABLO CCOc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)Cc2ccccc2)cc1C ZINC000408620855 569978071 /nfs/dbraw/zinc/97/80/71/569978071.db2.gz MMRXRBXYFFKMAX-UHFFFAOYSA-N 1 2 475.611 2.033 40 0 JEABLO O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCC[NH+]1CCOCC1 ZINC000408625825 569980461 /nfs/dbraw/zinc/98/04/61/569980461.db2.gz YHFXSZOQVYUJPT-UHFFFAOYSA-N 1 2 488.448 2.221 40 0 JEABLO CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCC[NH+]3CCOCC3)c(Cl)c2)cc1 ZINC000408637138 569987147 /nfs/dbraw/zinc/98/71/47/569987147.db2.gz YLBZLYHGUNDVPJ-UHFFFAOYSA-N 1 2 498.001 2.367 40 0 JEABLO O=C(Nc1nnc(S(=O)(=O)NCCC[NH+]2CCOCC2)s1)c1ccc(Cl)cc1Cl ZINC000225533846 570003269 /nfs/dbraw/zinc/00/32/69/570003269.db2.gz IOBAIMQKXSQWDA-UHFFFAOYSA-N 1 2 480.399 2.098 40 0 JEABLO O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3ccccc3C[NH+]3CCOCC3)ccc21 ZINC000225620523 570010291 /nfs/dbraw/zinc/01/02/91/570010291.db2.gz UNIZXGVHBPJVEJ-UHFFFAOYSA-N 1 2 455.580 2.296 40 0 JEABLO CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCOC[C@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257235949 570118918 /nfs/dbraw/zinc/11/89/18/570118918.db2.gz HAEWIIPJEIOLSP-HXUWFJFHSA-N 1 2 450.539 2.326 40 0 JEABLO CC(C)c1[nH+]c2ccccc2n1CC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1ccc(N)nc1=O)CO2 ZINC000257249847 570123141 /nfs/dbraw/zinc/12/31/41/570123141.db2.gz JJZNATIWXMTALY-CJFMBICVSA-N 1 2 494.596 2.072 40 0 JEABLO CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)CCCN1C(=O)NC2(CCCC2)C1=O ZINC000257254119 570124504 /nfs/dbraw/zinc/12/45/04/570124504.db2.gz KBRWACOYMHOCPG-RUZDIDTESA-N 1 2 494.596 2.064 40 0 JEABLO CN(C)C(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2cccc(OCC[NH+]3CCOCC3)c2)C1 ZINC000257266043 570128442 /nfs/dbraw/zinc/12/84/42/570128442.db2.gz MBILFGMHBRROLR-SANMLTNESA-N 1 2 466.582 2.055 40 0 JEABLO CS(=O)(=O)N1CCC[C@@]12CC[N@H+](CC(=O)Nc1ccc(Oc3ccccc3)cc1)C[C@@H]2O ZINC000257279216 570132484 /nfs/dbraw/zinc/13/24/84/570132484.db2.gz OFOJSPOCHYQUBF-GMAHTHKFSA-N 1 2 459.568 2.278 40 0 JEABLO CS(=O)(=O)N1CCC[C@@]12CC[N@@H+](CC(=O)Nc1ccc(Oc3ccccc3)cc1)C[C@@H]2O ZINC000257279216 570132485 /nfs/dbraw/zinc/13/24/85/570132485.db2.gz OFOJSPOCHYQUBF-GMAHTHKFSA-N 1 2 459.568 2.278 40 0 JEABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cccc(OCCN4CCCC4=O)c3)CC[N@@H+]2C)c1 ZINC000257282434 570133361 /nfs/dbraw/zinc/13/33/61/570133361.db2.gz OTTPFNMMHMHPAA-QHCPKHFHSA-N 1 2 464.566 2.176 40 0 JEABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cccc(OCCN4CCCC4=O)c3)CC[N@H+]2C)c1 ZINC000257282434 570133364 /nfs/dbraw/zinc/13/33/64/570133364.db2.gz OTTPFNMMHMHPAA-QHCPKHFHSA-N 1 2 464.566 2.176 40 0 JEABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)C(C)(C)NC(=O)Cc3ccccc3F)CC[N@@H+]2C)c1 ZINC000257302652 570139133 /nfs/dbraw/zinc/13/91/33/570139133.db2.gz SDSKXELCZJEBQE-NRFANRHFSA-N 1 2 454.546 2.138 40 0 JEABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)C(C)(C)NC(=O)Cc3ccccc3F)CC[N@H+]2C)c1 ZINC000257302652 570139135 /nfs/dbraw/zinc/13/91/35/570139135.db2.gz SDSKXELCZJEBQE-NRFANRHFSA-N 1 2 454.546 2.138 40 0 JEABLO COc1ccccc1[C@H]1CN(C(=O)c2ccccc2OCC[NH+]2CCOCC2)CCN1C(C)=O ZINC000257309210 570141193 /nfs/dbraw/zinc/14/11/93/570141193.db2.gz TZZDXPRTIPHOIG-HSZRJFAPSA-N 1 2 467.566 2.452 40 0 JEABLO CO[C@H]1C[N@H+](CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC[C@]12CCCO2 ZINC000257325972 570146242 /nfs/dbraw/zinc/14/62/42/570146242.db2.gz WVFMYDXNANQXKX-RBBKRZOGSA-N 1 2 451.589 2.070 40 0 JEABLO CO[C@H]1C[N@@H+](CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC[C@]12CCCO2 ZINC000257325972 570146244 /nfs/dbraw/zinc/14/62/44/570146244.db2.gz WVFMYDXNANQXKX-RBBKRZOGSA-N 1 2 451.589 2.070 40 0 JEABLO Cc1[nH]c(=O)[nH]c1C(=O)CCCCC(=O)N(C)C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1 ZINC000257342764 570151085 /nfs/dbraw/zinc/15/10/85/570151085.db2.gz ZQBNQWOLTUDGTC-VWLOTQADSA-N 1 2 480.569 2.188 40 0 JEABLO CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000409241298 570182024 /nfs/dbraw/zinc/18/20/24/570182024.db2.gz QXLFELGUJQKXTO-UHFFFAOYSA-N 1 2 473.595 2.379 40 0 JEABLO Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1C ZINC000020802963 195228128 /nfs/dbraw/zinc/22/81/28/195228128.db2.gz NDHOMKRCHBPHLX-QHCPKHFHSA-N 1 2 498.027 2.435 40 0 JEABLO COc1cc2cc([C@@H](c3nnnn3C3CCCC3)[NH+]3CCC(O)CC3)c(=O)[nH]c2cc1OC ZINC000057594971 195352371 /nfs/dbraw/zinc/35/23/71/195352371.db2.gz GSHRPXARTZBLCM-NRFANRHFSA-N 1 2 454.531 2.193 40 0 JEABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000022797052 522982438 /nfs/dbraw/zinc/98/24/38/522982438.db2.gz NFTSIGQBJYZZLX-ISKFKSNPSA-N 1 2 495.628 2.288 40 0 JEABLO COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1 ZINC000016187586 524872029 /nfs/dbraw/zinc/87/20/29/524872029.db2.gz DXZXIUIPOSLHEM-JXMROGBWSA-N 1 2 473.595 2.182 40 0 JEABLO CS(=O)(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1Cl ZINC000020460857 525216418 /nfs/dbraw/zinc/21/64/18/525216418.db2.gz HJFFLAPRKASKMQ-UHFFFAOYSA-N 1 2 451.932 2.398 40 0 JEABLO C[N@H+](Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NC2CCCCC2)nn1)Cc1ccccc1 ZINC000005399693 554490345 /nfs/dbraw/zinc/49/03/45/554490345.db2.gz CRBFJOKPNPGLID-MYDTUXCISA-N 1 2 454.575 2.249 40 0 biogenic,in-vitro JEABLO C[N@@H+](Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NC2CCCCC2)nn1)Cc1ccccc1 ZINC000005399693 554490347 /nfs/dbraw/zinc/49/03/47/554490347.db2.gz CRBFJOKPNPGLID-MYDTUXCISA-N 1 2 454.575 2.249 40 0 biogenic,in-vitro JEABLO C[C@@H]1CCC[N@@H+]([C@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000006283157 554526288 /nfs/dbraw/zinc/52/62/88/554526288.db2.gz MBAZTGAUPXLYDG-ZWWNWMABSA-N 1 2 466.542 2.286 40 0 JEABLO C[C@@H]1CCC[N@H+]([C@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000006283157 554526293 /nfs/dbraw/zinc/52/62/93/554526293.db2.gz MBAZTGAUPXLYDG-ZWWNWMABSA-N 1 2 466.542 2.286 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013496018 555410406 /nfs/dbraw/zinc/41/04/06/555410406.db2.gz QJIDRDNNZQDJSX-IBGZPJMESA-N 1 2 456.547 2.030 40 0 JEABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013496018 555410408 /nfs/dbraw/zinc/41/04/08/555410408.db2.gz QJIDRDNNZQDJSX-IBGZPJMESA-N 1 2 456.547 2.030 40 0 JEABLO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501051 555446859 /nfs/dbraw/zinc/44/68/59/555446859.db2.gz HHDZHNIBBMFRFM-FQEVSTJZSA-N 1 2 470.574 2.420 40 0 JEABLO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501051 555446864 /nfs/dbraw/zinc/44/68/64/555446864.db2.gz HHDZHNIBBMFRFM-FQEVSTJZSA-N 1 2 470.574 2.420 40 0 JEABLO CC[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000013715566 555593145 /nfs/dbraw/zinc/59/31/45/555593145.db2.gz ZTZANBOUUGXCRZ-HXUWFJFHSA-N 1 2 477.558 2.443 40 0 JEABLO CCS(=O)(=O)N1C[C@@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)Oc2ccccc21 ZINC000026112887 556244300 /nfs/dbraw/zinc/24/43/00/556244300.db2.gz XJCDBGUUSKVBQU-HDFUYHJRSA-N 1 2 455.580 2.461 40 0 JEABLO O=C(NCc1ccccc1C[NH+]1CCOCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000018213950 556311568 /nfs/dbraw/zinc/31/15/68/556311568.db2.gz HAVDCMMBLPXJMU-UHFFFAOYSA-N 1 2 475.586 2.375 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000019817917 556384615 /nfs/dbraw/zinc/38/46/15/556384615.db2.gz SBNHFYRYGYYCRN-XZOQPEGZSA-N 1 2 496.564 2.241 40 0 JEABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000019817910 556384697 /nfs/dbraw/zinc/38/46/97/556384697.db2.gz ZHDVTCDVDIZFOZ-YADHBBJMSA-N 1 2 484.528 2.371 40 0 JEABLO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc2c1 ZINC000019822946 556392784 /nfs/dbraw/zinc/39/27/84/556392784.db2.gz DMIDVBQFEDFENW-NRFANRHFSA-N 1 2 458.628 2.278 40 0 JEABLO Cc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1C ZINC000019823444 556393782 /nfs/dbraw/zinc/39/37/82/556393782.db2.gz KLAOHCOARSOHCE-OAQYLSRUSA-N 1 2 458.628 2.333 40 0 JEABLO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000033937269 569638893 /nfs/dbraw/zinc/63/88/93/569638893.db2.gz DDWQJYFTXJHBNT-CTNGQTDRSA-N 1 2 498.584 2.191 40 0 JEABLO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000033937269 569638895 /nfs/dbraw/zinc/63/88/95/569638895.db2.gz DDWQJYFTXJHBNT-CTNGQTDRSA-N 1 2 498.584 2.191 40 0 JEABLO Cc1cccc2cc(CN(CC[NH+]3CCOCC3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c12 ZINC000095202040 569722022 /nfs/dbraw/zinc/72/20/22/569722022.db2.gz FBWGKWWWROSNPO-UHFFFAOYSA-N 1 2 487.608 2.400 40 0 JEABLO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000036611294 569777478 /nfs/dbraw/zinc/77/74/78/569777478.db2.gz ZJAZNLKEDYBZKW-VGSWGCGISA-N 1 2 489.569 2.288 40 0 JEABLO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000036611294 569777479 /nfs/dbraw/zinc/77/74/79/569777479.db2.gz ZJAZNLKEDYBZKW-VGSWGCGISA-N 1 2 489.569 2.288 40 0 JEABLO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000036611294 569777480 /nfs/dbraw/zinc/77/74/80/569777480.db2.gz ZJAZNLKEDYBZKW-VGSWGCGISA-N 1 2 489.569 2.288 40 0 JEABLO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000036611294 569777481 /nfs/dbraw/zinc/77/74/81/569777481.db2.gz ZJAZNLKEDYBZKW-VGSWGCGISA-N 1 2 489.569 2.288 40 0 JEABLO CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000223072361 569898559 /nfs/dbraw/zinc/89/85/59/569898559.db2.gz XFIJJHLBXXIBPT-QHCPKHFHSA-N 1 2 475.611 2.388 40 0 JEABLO Cc1ccc(NC(=O)c2cccc(N3CCCC3=O)c2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000223787238 569923352 /nfs/dbraw/zinc/92/33/52/569923352.db2.gz QTSVCRSEIWNEGR-UHFFFAOYSA-N 1 2 456.568 2.310 40 0 JEABLO CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000223943324 569927960 /nfs/dbraw/zinc/92/79/60/569927960.db2.gz AAVKPAHSILVSQY-NRFANRHFSA-N 1 2 489.594 2.313 40 0 JEABLO COc1ccccc1N(CCCC(=O)NCc1ccccc1C[NH+]1CCOCC1)S(C)(=O)=O ZINC000224460753 569945157 /nfs/dbraw/zinc/94/51/57/569945157.db2.gz BAWOZYCBNRTFMG-UHFFFAOYSA-N 1 2 475.611 2.390 40 0 JEABLO CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)s1 ZINC000225000024 569968356 /nfs/dbraw/zinc/96/83/56/569968356.db2.gz UBYHVCNPTSNCQY-UHFFFAOYSA-N 1 2 462.022 2.492 40 0 JEABLO Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000408615895 569975151 /nfs/dbraw/zinc/97/51/51/569975151.db2.gz UHKIHIUSECEHIF-IBGZPJMESA-N 1 2 450.539 2.049 40 0 JEABLO CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1C ZINC000408616955 569975977 /nfs/dbraw/zinc/97/59/77/569975977.db2.gz BRSASOMJTPHQCZ-GOSISDBHSA-N 1 2 489.594 2.134 40 0 JEABLO COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)C2CCCCC2)cc1OC ZINC000408618296 569976619 /nfs/dbraw/zinc/97/66/19/569976619.db2.gz FXUIYUYHUPRYLN-UHFFFAOYSA-N 1 2 464.588 2.430 40 0 JEABLO COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCn2cc[nH+]c2)cc1 ZINC000408618879 569977008 /nfs/dbraw/zinc/97/70/08/569977008.db2.gz HQMKLSVPVOCFOD-UHFFFAOYSA-N 1 2 456.568 2.332 40 0 JEABLO Cc1ccccc1CN(CC(=O)NCC[NH+]1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000408621589 569978404 /nfs/dbraw/zinc/97/84/04/569978404.db2.gz NLOZJLVMLYJBCR-UHFFFAOYSA-N 1 2 466.003 2.288 40 0 JEABLO Cc1cccc(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000408622341 569978728 /nfs/dbraw/zinc/97/87/28/569978728.db2.gz CAXYLUXECQDOEY-UHFFFAOYSA-N 1 2 451.976 2.292 40 0 JEABLO Cc1ccccc1N(CC(=O)NCC[NH+]1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000408622255 569978780 /nfs/dbraw/zinc/97/87/80/569978780.db2.gz VJJJVLCMERITOH-UHFFFAOYSA-N 1 2 451.976 2.292 40 0 JEABLO COc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c(C)c1C ZINC000225566710 570006146 /nfs/dbraw/zinc/00/61/46/570006146.db2.gz LHTBAOQDMSQHFV-UHFFFAOYSA-N 1 2 467.613 2.357 40 0 JEABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(N2CCCC2)cc(N2CCc3ccccc3C2)n1 ZINC000225903255 570026619 /nfs/dbraw/zinc/02/66/19/570026619.db2.gz VEPNGZLPIVXDCS-UHFFFAOYSA-N 1 2 467.643 2.258 40 0 JEABLO Cc1noc(C)c1C[N@@H+]1CCN2C(=O)c3ccccc3OCC[C@@H]3CCC[C@@H](CNC(=O)[C@@H]2C1)O3 ZINC000253395187 570095915 /nfs/dbraw/zinc/09/59/15/570095915.db2.gz BQQQRLZNDKMEPD-JTAQYXEDSA-N 1 2 482.581 2.454 40 0 JEABLO Cc1noc(C)c1C[N@H+]1CCN2C(=O)c3ccccc3OCC[C@@H]3CCC[C@@H](CNC(=O)[C@@H]2C1)O3 ZINC000253395187 570095917 /nfs/dbraw/zinc/09/59/17/570095917.db2.gz BQQQRLZNDKMEPD-JTAQYXEDSA-N 1 2 482.581 2.454 40 0 JEABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 ZINC000253500396 570101703 /nfs/dbraw/zinc/10/17/03/570101703.db2.gz JOCSDIWSRUYDCE-QUCCMNQESA-N 1 2 484.557 2.477 40 0 JEABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 ZINC000253500396 570101704 /nfs/dbraw/zinc/10/17/04/570101704.db2.gz JOCSDIWSRUYDCE-QUCCMNQESA-N 1 2 484.557 2.477 40 0 JEABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccccc3OCCN3CCCC3=O)CC[N@@H+]2C)c1 ZINC000257203212 570108825 /nfs/dbraw/zinc/10/88/25/570108825.db2.gz APCBQBLBTPMDML-JOCHJYFZSA-N 1 2 464.566 2.176 40 0 JEABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccccc3OCCN3CCCC3=O)CC[N@H+]2C)c1 ZINC000257203212 570108827 /nfs/dbraw/zinc/10/88/27/570108827.db2.gz APCBQBLBTPMDML-JOCHJYFZSA-N 1 2 464.566 2.176 40 0 JEABLO CNC(=O)[C@@]1(c2ccccn2)CCC[N@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C1 ZINC000257208596 570110589 /nfs/dbraw/zinc/11/05/89/570110589.db2.gz BMUOCZOVUUUWGQ-QHCPKHFHSA-N 1 2 466.567 2.368 40 0 JEABLO CNC(=O)[C@@]1(c2ccccn2)CCC[N@@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C1 ZINC000257208596 570110590 /nfs/dbraw/zinc/11/05/90/570110590.db2.gz BMUOCZOVUUUWGQ-QHCPKHFHSA-N 1 2 466.567 2.368 40 0 JEABLO Cc1cc(N2CC[C@](O)(CNC(=O)c3ccc(OCCN4CCCC4=O)cc3)C2)c2cnccc2[nH+]1 ZINC000257214053 570112328 /nfs/dbraw/zinc/11/23/28/570112328.db2.gz CKIBMONYNWLTRJ-MHZLTWQESA-N 1 2 489.576 2.311 40 0 JEABLO CO[C@H]1CC[N@H+](CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C[C@@]12CCCO2 ZINC000257234438 570118428 /nfs/dbraw/zinc/11/84/28/570118428.db2.gz GTNOPGANLWJCAT-UNMCSNQZSA-N 1 2 451.589 2.070 40 0 JEABLO CO[C@H]1CC[N@@H+](CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C[C@@]12CCCO2 ZINC000257234438 570118429 /nfs/dbraw/zinc/11/84/29/570118429.db2.gz GTNOPGANLWJCAT-UNMCSNQZSA-N 1 2 451.589 2.070 40 0 JEABLO CNC(=O)c1cccc([C@H]2CN(C(=O)C(C)(C)NC(=O)Cc3ccc(F)cc3)CC[N@@H+]2C)c1 ZINC000257274767 570131076 /nfs/dbraw/zinc/13/10/76/570131076.db2.gz NMNONUKTQONJMO-OAQYLSRUSA-N 1 2 454.546 2.138 40 0 JEABLO CNC(=O)c1cccc([C@H]2CN(C(=O)C(C)(C)NC(=O)Cc3ccc(F)cc3)CC[N@H+]2C)c1 ZINC000257274767 570131077 /nfs/dbraw/zinc/13/10/77/570131077.db2.gz NMNONUKTQONJMO-OAQYLSRUSA-N 1 2 454.546 2.138 40 0 JEABLO O=C(CCn1cc[nH+]c1)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCOCC2)C1 ZINC000257303126 570139387 /nfs/dbraw/zinc/13/93/87/570139387.db2.gz SFXBPJOBCBHTPJ-RXVVDRJESA-N 1 2 460.962 2.472 40 0 JEABLO Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000408574217 570205329 /nfs/dbraw/zinc/20/53/29/570205329.db2.gz CVAITDILSLYMDA-NRFANRHFSA-N 1 2 494.592 2.122 40 0 JEABLO Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCC[NH+]4CCOCC4)CC3=O)cc2)c1 ZINC000408581724 570206767 /nfs/dbraw/zinc/20/67/67/570206767.db2.gz UCWFWKBDJMJOIL-OAQYLSRUSA-N 1 2 494.592 2.122 40 0 JEABLO