smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)NCCC[NH+]1CCOCC1 ZINC000033343064 526706636 /nfs/dbraw/zinc/70/66/36/526706636.db2.gz XKTAASHQHVEQLB-FOWTUZBSSA-N 1 1 484.441 2.489 50 10 JECAMO CCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020150124 555666350 /nfs/dbraw/zinc/66/63/50/555666350.db2.gz WYQNYFPBFKVSIT-VLGSPTGOSA-N 1 1 487.651 2.200 50 10 JECAMO CCCN1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000020289998 555761539 /nfs/dbraw/zinc/76/15/39/555761539.db2.gz CASMHJNPLNUCPL-ICFOKQHNSA-N 1 1 473.624 2.440 50 10 JECAMO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000027016646 556268874 /nfs/dbraw/zinc/26/88/74/556268874.db2.gz OBFGDSPJHFKSMP-APVMCDBPSA-N 1 1 485.635 2.135 50 10 JECAMO CC[C@@H](C)N1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000034255759 569639782 /nfs/dbraw/zinc/63/97/82/569639782.db2.gz BVSMRXIPOQPSRI-WDMNMGCXSA-N 1 1 487.651 2.117 50 10 JECAMO CCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020100222 555633385 /nfs/dbraw/zinc/63/33/85/555633385.db2.gz OKDDJYOURDAMCF-JXAWBTAJSA-N 1 1 487.651 2.119 50 10 JECAMO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(C4CCCCC4)C1=O)[N@H+](C)CC3)OCO2 ZINC000019361088 556345168 /nfs/dbraw/zinc/34/51/68/556345168.db2.gz ULRBNGIMRKCHGI-NIFLVVHWSA-N 1 1 486.594 2.002 50 10 biogenic JECAMO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(C4CCCCC4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000019361088 556345174 /nfs/dbraw/zinc/34/51/74/556345174.db2.gz ULRBNGIMRKCHGI-NIFLVVHWSA-N 1 1 486.594 2.002 50 10 biogenic JECAMO CC[C@H](C)N1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000102824396 569824181 /nfs/dbraw/zinc/82/41/81/569824181.db2.gz YYIOIPWTPZNMCM-HZGBGQKMSA-N 1 1 487.651 2.117 50 10 JECAMO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(C4CCCCC4)C1=O)[N@H+](C)CC3)OCO2 ZINC000104089477 569840678 /nfs/dbraw/zinc/84/06/78/569840678.db2.gz ULRBNGIMRKCHGI-YTBHAWNYSA-N 1 1 486.594 2.414 50 10 JECAMO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(C4CCCCC4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000104089477 569840679 /nfs/dbraw/zinc/84/06/79/569840679.db2.gz ULRBNGIMRKCHGI-YTBHAWNYSA-N 1 1 486.594 2.414 50 10 JECAMO COc1ccc(CCN2C(=O)NC(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1OC ZINC000020501966 523946243 /nfs/dbraw/zinc/94/62/43/523946243.db2.gz VTSYFCGXNBVLOW-XLNRJJMWSA-N 1 1 492.576 2.463 50 10 JECAMO COc1cccc(C[N@@H+]2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)c1O ZINC000014993986 525954230 /nfs/dbraw/zinc/95/42/30/525954230.db2.gz CWPHIHCQPHKUIL-UHFFFAOYSA-N 1 1 453.518 2.091 50 10 JECAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(N3CC[NH+](CCO)CC3)nc12 ZINC000020082429 555630907 /nfs/dbraw/zinc/63/09/07/555630907.db2.gz SVJOTWQPMGNRQJ-CYVLTUHYSA-N 1 1 499.662 2.261 50 10 JECAMO CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020129884 555655922 /nfs/dbraw/zinc/65/59/22/555655922.db2.gz YYIOIPWTPZNMCM-OKSBFYSISA-N 1 1 487.651 2.117 50 10 JECAMO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc4c(c3)nc3n(c4=O)CCCC3)CC2)cc1 ZINC000015677513 555941508 /nfs/dbraw/zinc/94/15/08/555941508.db2.gz GDJQCUPABUIRFT-UHFFFAOYSA-N 1 1 461.566 2.293 50 10 JECAMO COc1ccc(N2CC[NH+](CCCNS(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)cc1 ZINC000015822437 556010734 /nfs/dbraw/zinc/01/07/34/556010734.db2.gz CKULQYBYXVASMW-UHFFFAOYSA-N 1 1 486.638 2.440 50 10 JECAMO COc1ccc(O)c(C[N@@H+]2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)c1 ZINC000023129871 556018979 /nfs/dbraw/zinc/01/89/79/556018979.db2.gz JOGPWPMRRPNHPP-UHFFFAOYSA-N 1 1 453.518 2.091 50 10 JECAMO COc1ccc(N2CC[NH+](CCNC(=O)N[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)cc1 ZINC000056925353 569592443 /nfs/dbraw/zinc/59/24/43/569592443.db2.gz PRNSSLJBNFFDBF-HXUWFJFHSA-N 1 1 451.571 2.230 50 10 JECAMO COc1cccc([C@@H]2[NH2+][C@](Cc3cnc[nH]3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)c1O ZINC000100130647 569753433 /nfs/dbraw/zinc/75/34/33/569753433.db2.gz ZXWDWYSITBIUGA-LYXWCMDISA-N 1 1 496.907 2.294 50 10 JECAMO O=C1C[C@H](N2CC[NH+](CCOCCO)CC2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712946 569767544 /nfs/dbraw/zinc/76/75/44/569767544.db2.gz UOUFGDXCBYEGSO-PSCYQSDVSA-N 1 1 451.527 2.360 50 10 JECAMO CCN1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000019929183 555545806 /nfs/dbraw/zinc/54/58/06/555545806.db2.gz OPSIDNBVSPSIRG-VKAVYKQESA-N 1 1 473.624 2.358 50 10 JECAMO COc1cc(/C=C2/SC(=S)N(CCC(=O)N3CC[NH+](C)CC3)C2=O)cc(OC)c1OC ZINC000019792248 556370973 /nfs/dbraw/zinc/37/09/73/556370973.db2.gz FBIGYENJSZQADL-GHRIWEEISA-N 1 1 465.597 2.078 50 10 JECAMO Cc1ccc2nc(N3CC[NH+](C)CC3)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000002315461 554145388 /nfs/dbraw/zinc/14/53/88/554145388.db2.gz OAHJWRIYYNGWOP-JIHKLPAASA-N 1 1 485.635 2.135 50 10 JECAMO COc1ccc(N2CC[NH+](CCNC(=O)CCCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)CC2)cc1 ZINC000059817804 563209237 /nfs/dbraw/zinc/20/92/37/563209237.db2.gz FEAIFNQVACPHPD-UHFFFAOYSA-N 1 1 499.999 2.070 50 10 JECAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC[C@@H]2CCCO2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683780 569779905 /nfs/dbraw/zinc/77/99/05/569779905.db2.gz BGUVFZVWGFVBOZ-ZEQRLZLVSA-N 1 1 450.583 2.263 50 10 JECAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC[C@@H]2CCCO2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683780 569779906 /nfs/dbraw/zinc/77/99/06/569779906.db2.gz BGUVFZVWGFVBOZ-ZEQRLZLVSA-N 1 1 450.583 2.263 50 10 JECAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC[C@H]2CCCO2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683782 569779920 /nfs/dbraw/zinc/77/99/20/569779920.db2.gz BGUVFZVWGFVBOZ-DNQXCXABSA-N 1 1 450.583 2.263 50 10 JECAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC[C@H]2CCCO2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683782 569779921 /nfs/dbraw/zinc/77/99/21/569779921.db2.gz BGUVFZVWGFVBOZ-DNQXCXABSA-N 1 1 450.583 2.263 50 10 JECAMO COc1cccc([C@@H]2[NH2+][C@](Cc3cnc[nH]3)(C(=O)[O-])[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1O ZINC000247946732 570071580 /nfs/dbraw/zinc/07/15/80/570071580.db2.gz ZXWDWYSITBIUGA-FVJVTNMWSA-N 1 1 496.907 2.294 50 10 JECAMO CCCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000033650831 520178077 /nfs/dbraw/zinc/17/80/77/520178077.db2.gz WYQNYFPBFKVSIT-FBMGVBCBSA-N 1 1 487.651 2.200 50 10 JECAMO COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCC[NH+]3CCOCC3)C2=O)cc1 ZINC000008819566 554705293 /nfs/dbraw/zinc/70/52/93/554705293.db2.gz YYDSFEZNPMEIJL-MNDPQUGUSA-N 1 1 491.635 2.293 50 10 JECAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000013424043 555398195 /nfs/dbraw/zinc/39/81/95/555398195.db2.gz OBFGDSPJHFKSMP-OKSBFYSISA-N 1 1 485.635 2.135 50 10 JECAMO COc1ccc(N2CC[NH+](CCNC(=O)N[C@@H]3CC(=O)N(c4cccc(F)c4)C3)CC2)cc1 ZINC000056925365 569592511 /nfs/dbraw/zinc/59/25/11/569592511.db2.gz ORBZWKFHGHFYBF-LJQANCHMSA-N 1 1 455.534 2.061 50 10 JECAMO CCCCCn1c(=O)[nH]c2cc(C(=O)NCC[NH+]3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O ZINC000063439858 569615088 /nfs/dbraw/zinc/61/50/88/569615088.db2.gz NKJUHSQWXITWMK-UHFFFAOYSA-N 1 1 493.608 2.441 50 10 JECAMO CCOCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002354781 554163391 /nfs/dbraw/zinc/16/33/91/554163391.db2.gz KAJALAHPEPDUDV-SDXDJHTJSA-N 1 1 487.651 2.383 50 10 JECAMO COc1cc(/C=C2\SC(=S)N(CCC(=O)N3CC[NH+](C)CC3)C2=O)cc(OC)c1OC ZINC000019893352 555531262 /nfs/dbraw/zinc/53/12/62/555531262.db2.gz FBIGYENJSZQADL-LGMDPLHJSA-N 1 1 465.597 2.078 50 10 JECAMO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]CCCN3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000101684115 569802880 /nfs/dbraw/zinc/80/28/80/569802880.db2.gz LWCWDUXJHLIDEX-DEOSSOPVSA-N 1 1 494.592 2.306 50 10 JECAMO COc1ccc(N2CCN3c4cc(OC)ccc4C[C@@H](C(=O)NCCC[NH+]4CCOCC4)[C@H]3C2)cc1 ZINC000104922298 569847593 /nfs/dbraw/zinc/84/75/93/569847593.db2.gz CWZMRJCGVOFGFM-XNMGPUDCSA-N 1 1 494.636 2.410 50 10 JECAMO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc(NC(=O)[C@@H]4CCCO4)cc3)CC2)cc1 ZINC000058013552 195362141 /nfs/dbraw/zinc/36/21/41/195362141.db2.gz ZBNWCNXLYPZKLH-QHCPKHFHSA-N 1 1 452.555 2.365 50 10 JECAMO CC(C)CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000033342555 519652600 /nfs/dbraw/zinc/65/26/00/519652600.db2.gz OBIUVUXBEQSWQR-OBGWFSINSA-N 1 1 487.651 2.056 50 10 JECAMO CCOCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002359397 554165078 /nfs/dbraw/zinc/16/50/78/554165078.db2.gz GUSFOIFAVSZIKA-ICFOKQHNSA-N 1 1 473.624 2.074 50 10 JECAMO CC(C)CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020080576 555629406 /nfs/dbraw/zinc/62/94/06/555629406.db2.gz OBIUVUXBEQSWQR-SDXDJHTJSA-N 1 1 487.651 2.056 50 10 JECAMO CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020129886 555655829 /nfs/dbraw/zinc/65/58/29/555655829.db2.gz YYIOIPWTPZNMCM-CQUHBBLWSA-N 1 1 487.651 2.117 50 10 JECAMO CCN1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000020265936 555748051 /nfs/dbraw/zinc/74/80/51/555748051.db2.gz XGQAHFVCRQBXEG-PEZBUJJGSA-N 1 1 459.597 2.050 50 10 JECAMO CC[NH+]1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCCN1CCN(c2ccc(OC)cc2)CC1 ZINC000015679432 555944818 /nfs/dbraw/zinc/94/48/18/555944818.db2.gz BNEQNCUKCNWWBB-UHFFFAOYSA-N 1 1 470.614 2.051 50 10 biogenic JECAMO COc1ccc(N2CCN(Cc3cccn3-c3nnc(N4CC[NH+](C)CC4)s3)CC2)cc1 ZINC000015728190 555968003 /nfs/dbraw/zinc/96/80/03/555968003.db2.gz FTNKNBYHPSGXRN-UHFFFAOYSA-N 1 1 453.616 2.411 50 10 JECAMO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000027016641 556268907 /nfs/dbraw/zinc/26/89/07/556268907.db2.gz OBFGDSPJHFKSMP-HZGBGQKMSA-N 1 1 485.635 2.135 50 10 JECAMO COc1ccc(N2CCN3c4cc(OC)ccc4C[C@H](C(=O)NCCC[NH+]4CCOCC4)[C@@H]3C2)cc1 ZINC000035911088 569726320 /nfs/dbraw/zinc/72/63/20/569726320.db2.gz CWZMRJCGVOFGFM-BDYUSTAISA-N 1 1 494.636 2.410 50 10 JECAMO O=C1C[C@@H](N2CC[NH+](CCOCCO)CC2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712950 569767451 /nfs/dbraw/zinc/76/74/51/569767451.db2.gz UOUFGDXCBYEGSO-FPEJUQHSSA-N 1 1 451.527 2.360 50 10 JECAMO COc1ccc(CCN2C(=O)NC(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1OC ZINC000100930058 569776265 /nfs/dbraw/zinc/77/62/65/569776265.db2.gz VTSYFCGXNBVLOW-OQKWZONESA-N 1 1 492.576 2.463 50 10 JECAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC[C@@H]2CCCO2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683778 569779858 /nfs/dbraw/zinc/77/98/58/569779858.db2.gz BGUVFZVWGFVBOZ-BJKOFHAPSA-N 1 1 450.583 2.263 50 10 JECAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC[C@@H]2CCCO2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683778 569779859 /nfs/dbraw/zinc/77/98/59/569779859.db2.gz BGUVFZVWGFVBOZ-BJKOFHAPSA-N 1 1 450.583 2.263 50 10 JECAMO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(Cc4ccccc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000104130515 569841680 /nfs/dbraw/zinc/84/16/80/569841680.db2.gz ZJTGPMQFTPEPJV-ZKTNYTPDSA-N 1 1 494.573 2.281 50 10 JECAMO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(Cc4ccccc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000104130515 569841681 /nfs/dbraw/zinc/84/16/81/569841681.db2.gz ZJTGPMQFTPEPJV-ZKTNYTPDSA-N 1 1 494.573 2.281 50 10 JECAMO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc4nc5ccccc5c(=O)n4c3)CC2)cc1 ZINC000058013917 195362209 /nfs/dbraw/zinc/36/22/09/195362209.db2.gz KSSGAKMXHWELTQ-UHFFFAOYSA-N 1 1 457.534 2.408 50 10 JECAMO CC[C@H]1Oc2ccccc2N(CC(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1=O ZINC000058094890 195364718 /nfs/dbraw/zinc/36/47/18/195364718.db2.gz OBTNYWKEIBOKBA-JOCHJYFZSA-N 1 1 452.555 2.138 50 10 JECAMO Cc1ccc2nc(N3CC[NH+](C)CC3)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000002315459 554145449 /nfs/dbraw/zinc/14/54/49/554145449.db2.gz OAHJWRIYYNGWOP-UWCCDQBKSA-N 1 1 485.635 2.135 50 10 JECAMO CC(C)N1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000020101207 555634123 /nfs/dbraw/zinc/63/41/23/555634123.db2.gz VQWIMDRYPWAXPI-VKAVYKQESA-N 1 1 473.624 2.438 50 10 JECAMO CC(C)N1C(=O)/C(=C\c2c(NCCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000025580982 556225256 /nfs/dbraw/zinc/22/52/56/556225256.db2.gz VQWIMDRYPWAXPI-SAPNQHFASA-N 1 1 473.624 2.438 50 10 JECAMO O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC(=S)N1C1CCCCC1 ZINC000019706935 556361001 /nfs/dbraw/zinc/36/10/01/556361001.db2.gz FMTYJJKDCLBIKC-MNDPQUGUSA-N 1 1 499.662 2.343 50 10 JECAMO COc1ccc(N2CC[NH+](CCNC(=O)Cn3ncc4c5cc(C)ccc5[nH]c4c3=O)CC2)cc1 ZINC000057998476 195361498 /nfs/dbraw/zinc/36/14/98/195361498.db2.gz NDIWXUYVBRMXRJ-UHFFFAOYSA-N 1 1 474.565 2.133 50 10 JECAMO CCOc1cccc(C[N@@H+]2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)c1O ZINC000014885842 521346718 /nfs/dbraw/zinc/34/67/18/521346718.db2.gz HNJITDKICGCOKE-UHFFFAOYSA-N 1 1 465.554 2.178 50 10 JECAMO CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020065187 555625272 /nfs/dbraw/zinc/62/52/72/555625272.db2.gz BVSMRXIPOQPSRI-IYWFSZBXSA-N 1 1 487.651 2.117 50 10 JECAMO Cc1ccc2nc(N3CC[NH+](CCO)CC3)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(=O)n2c1 ZINC000020081077 555630193 /nfs/dbraw/zinc/63/01/93/555630193.db2.gz SORCTMMNWAABBS-RGEXLXHISA-N 1 1 499.662 2.261 50 10 JECAMO CCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020130811 555656072 /nfs/dbraw/zinc/65/60/72/555656072.db2.gz RHVDORURPXMBGL-SDXDJHTJSA-N 1 1 487.651 2.119 50 10 JECAMO CCCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000033774710 569634326 /nfs/dbraw/zinc/63/43/26/569634326.db2.gz OKDDJYOURDAMCF-NBVRZTHBSA-N 1 1 487.651 2.119 50 10 JECAMO COc1ccc(N2CCN3c4cc(OC)ccc4C[C@@H](C(=O)NCCC[NH+]4CCOCC4)[C@@H]3C2)cc1 ZINC000169679411 569869728 /nfs/dbraw/zinc/86/97/28/569869728.db2.gz CWZMRJCGVOFGFM-VPUSJEBWSA-N 1 1 494.636 2.410 50 10 JECAMO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc(NC(=O)[C@H]4CCCO4)cc3)CC2)cc1 ZINC000058013554 195362274 /nfs/dbraw/zinc/36/22/74/195362274.db2.gz ZBNWCNXLYPZKLH-HSZRJFAPSA-N 1 1 452.555 2.365 50 10 JECAMO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(C4CCCCC4)C1=O)[N@H+](C)CC3)OCO2 ZINC000002145940 554066313 /nfs/dbraw/zinc/06/63/13/554066313.db2.gz ULRBNGIMRKCHGI-ABPVARSCSA-N 1 1 486.594 2.002 50 10 JECAMO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(C4CCCCC4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000002145940 554066316 /nfs/dbraw/zinc/06/63/16/554066316.db2.gz ULRBNGIMRKCHGI-ABPVARSCSA-N 1 1 486.594 2.002 50 10 JECAMO O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NCCC[NH+]1CCOCC1 ZINC000008819624 554705380 /nfs/dbraw/zinc/70/53/80/554705380.db2.gz PAVQZDIGKUHMIO-RGEXLXHISA-N 1 1 477.608 2.235 50 10 JECAMO COc1ccc(N2CC[NH+](CCCNS(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)cc1 ZINC000009407005 555168092 /nfs/dbraw/zinc/16/80/92/555168092.db2.gz QAZOPSZJJIDACE-UHFFFAOYSA-N 1 1 456.568 2.027 50 10 JECAMO CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020065185 555625242 /nfs/dbraw/zinc/62/52/42/555625242.db2.gz BVSMRXIPOQPSRI-VVZNPABPSA-N 1 1 487.651 2.117 50 10 JECAMO CCC[N@@H+]1CCc2nc(SCC(=O)N3CCN(c4ccc(OC)cc4)CC3)[nH]c(=O)c2C1 ZINC000067291866 569685906 /nfs/dbraw/zinc/68/59/06/569685906.db2.gz MLTPGLRSGXBQCO-UHFFFAOYSA-N 1 1 457.600 2.400 50 10 JECAMO CCC[N@H+]1CCc2nc(SCC(=O)N3CCN(c4ccc(OC)cc4)CC3)[nH]c(=O)c2C1 ZINC000067291866 569685907 /nfs/dbraw/zinc/68/59/07/569685907.db2.gz MLTPGLRSGXBQCO-UHFFFAOYSA-N 1 1 457.600 2.400 50 10 JECAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC[C@H]2CCCO2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683783 569779849 /nfs/dbraw/zinc/77/98/49/569779849.db2.gz BGUVFZVWGFVBOZ-RPWUZVMVSA-N 1 1 450.583 2.263 50 10 JECAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC[C@H]2CCCO2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683783 569779850 /nfs/dbraw/zinc/77/98/50/569779850.db2.gz BGUVFZVWGFVBOZ-RPWUZVMVSA-N 1 1 450.583 2.263 50 10 JECAMO CC[C@@H](C)N1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000102824392 569824177 /nfs/dbraw/zinc/82/41/77/569824177.db2.gz YYIOIPWTPZNMCM-APVMCDBPSA-N 1 1 487.651 2.117 50 10 JECAMO COc1ccc(N2CCN3c4cc(OC)ccc4C[C@H](C(=O)NCCC[NH+]4CCOCC4)[C@H]3C2)cc1 ZINC000245279113 570061296 /nfs/dbraw/zinc/06/12/96/570061296.db2.gz CWZMRJCGVOFGFM-AHKZPQOWSA-N 1 1 494.636 2.410 50 10 JECAMO CC[C@@H]1Oc2ccccc2N(CC(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1=O ZINC000058094894 195364866 /nfs/dbraw/zinc/36/48/66/195364866.db2.gz OBTNYWKEIBOKBA-QFIPXVFZSA-N 1 1 452.555 2.138 50 10 JECAMO COc1ccc(C(=O)NCCc2nnc3n2CC[N@H+](Cc2cc(OC)ccc2O)CC3)cc1 ZINC000014887796 523704777 /nfs/dbraw/zinc/70/47/77/523704777.db2.gz MHRSXVGZPXMBSQ-UHFFFAOYSA-N 1 1 451.527 2.032 50 10 JECAMO COc1ccc(N2CC[NH+](CCNC(=O)N[C@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)cc1 ZINC000056925354 569592501 /nfs/dbraw/zinc/59/25/01/569592501.db2.gz PRNSSLJBNFFDBF-FQEVSTJZSA-N 1 1 451.571 2.230 50 10 JECAMO C[N@H+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccc(N2CCOCC2)cc1 ZINC000008707638 569594846 /nfs/dbraw/zinc/59/48/46/569594846.db2.gz GDSLFWRQSPRDPD-UHFFFAOYSA-N 1 1 472.611 2.378 50 10 JECAMO C[N@@H+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccc(N2CCOCC2)cc1 ZINC000008707638 569594847 /nfs/dbraw/zinc/59/48/47/569594847.db2.gz GDSLFWRQSPRDPD-UHFFFAOYSA-N 1 1 472.611 2.378 50 10 JECAMO C[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccco3)C2=O)CC1 ZINC000001191572 523928563 /nfs/dbraw/zinc/92/85/63/523928563.db2.gz MBDASRUHCYNPLP-LGMDPLHJSA-N 1 1 467.576 2.441 50 10 JECAMO COc1ccc(N2CC[NH+](CCCNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1 ZINC000009676698 555401010 /nfs/dbraw/zinc/40/10/10/555401010.db2.gz UBVBPAYFYDDDFH-UHFFFAOYSA-N 1 1 498.649 2.485 50 10 JECAMO COc1ccc(N2CC[NH+](CCNC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)cc1 ZINC000059833369 563209335 /nfs/dbraw/zinc/20/93/35/563209335.db2.gz XBDWJLRYCMXACY-UHFFFAOYSA-N 1 1 492.667 2.096 50 10 JECAMO CC[C@H](C)N1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000034255761 569639892 /nfs/dbraw/zinc/63/98/92/569639892.db2.gz BVSMRXIPOQPSRI-KXGFGANYSA-N 1 1 487.651 2.117 50 10 JECAMO CCOCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002332067 554152061 /nfs/dbraw/zinc/15/20/61/554152061.db2.gz UKVJTZDGHKDAOA-JXAWBTAJSA-N 1 1 487.651 2.383 50 10 JECAMO COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCC[NH+]1CCOCC1 ZINC000020287330 555755711 /nfs/dbraw/zinc/75/57/11/555755711.db2.gz QEGFTQYOBNMBIT-HKWRFOASSA-N 1 1 457.556 2.148 50 10 JECAMO COc1ccc(C[N@@H+]2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)c(O)c1 ZINC000012038724 555891536 /nfs/dbraw/zinc/89/15/36/555891536.db2.gz XMAAEGHWVIRMBL-KRWDZBQOSA-N 1 1 451.527 2.307 50 10 JECAMO COc1ccc(N2CC[NH+](CCNC(=O)N[C@H]3CC(=O)N(c4cccc(F)c4)C3)CC2)cc1 ZINC000056925366 569592459 /nfs/dbraw/zinc/59/24/59/569592459.db2.gz ORBZWKFHGHFYBF-IBGZPJMESA-N 1 1 455.534 2.061 50 10 JECAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000013424042 555397766 /nfs/dbraw/zinc/39/77/66/555397766.db2.gz OBFGDSPJHFKSMP-CQUHBBLWSA-N 1 1 485.635 2.135 50 10 JECAMO COc1ccc(C[N@@H+]2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)c(O)c1 ZINC000012038721 555891584 /nfs/dbraw/zinc/89/15/84/555891584.db2.gz XMAAEGHWVIRMBL-QGZVFWFLSA-N 1 1 451.527 2.307 50 10 JECAMO C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(N2CCOCC2)cc1 ZINC000012554060 556037888 /nfs/dbraw/zinc/03/78/88/556037888.db2.gz BMZLADJJOVLPQJ-UHFFFAOYSA-N 1 1 472.611 2.378 50 10 JECAMO C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(N2CCOCC2)cc1 ZINC000012554060 556037892 /nfs/dbraw/zinc/03/78/92/556037892.db2.gz BMZLADJJOVLPQJ-UHFFFAOYSA-N 1 1 472.611 2.378 50 10 JECAMO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(C4CCCCC4)C1=O)[N@H+](C)CC3)OCO2 ZINC000019361816 556345388 /nfs/dbraw/zinc/34/53/88/556345388.db2.gz ULRBNGIMRKCHGI-ZFOVBUMHSA-N 1 1 486.594 2.002 50 10 biogenic JECAMO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(C4CCCCC4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000019361816 556345390 /nfs/dbraw/zinc/34/53/90/556345390.db2.gz ULRBNGIMRKCHGI-ZFOVBUMHSA-N 1 1 486.594 2.002 50 10 biogenic JECAMO COc1ccc(C(=O)NCCc2nnc3n2CC[N@H+](Cc2cccc(OC)c2O)CC3)cc1 ZINC000014988417 523703840 /nfs/dbraw/zinc/70/38/40/523703840.db2.gz KHHCVJBDJBJCSI-UHFFFAOYSA-N 1 1 451.527 2.032 50 10 JECAMO O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NCCC[NH+]1CCOCC1 ZINC000012562263 556056084 /nfs/dbraw/zinc/05/60/84/556056084.db2.gz XKTAASHQHVEQLB-VBKFSLOCSA-N 1 1 484.441 2.489 50 10 JECAMO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]CCCN3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000018220117 556312894 /nfs/dbraw/zinc/31/28/94/556312894.db2.gz LWCWDUXJHLIDEX-XMMPIXPASA-N 1 1 494.592 2.306 50 10 JECAMO CCOCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S ZINC000033928949 569637841 /nfs/dbraw/zinc/63/78/41/569637841.db2.gz KAJALAHPEPDUDV-OBGWFSINSA-N 1 1 487.651 2.383 50 10 JECAMO CCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000102987265 569830483 /nfs/dbraw/zinc/83/04/83/569830483.db2.gz RHVDORURPXMBGL-OBGWFSINSA-N 1 1 487.651 2.119 50 10 JECAMO