smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1ccc(Cn2nnnc2[C@@H](c2ccc3ncccc3c2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000001328042 194088233 /nfs/dbraw/zinc/08/82/33/194088233.db2.gz NBJHAFZXACQJSQ-HHHXNRCGSA-N 1 0 485.611 4.448 40 0 JIABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1Cl ZINC000001342324 194098643 /nfs/dbraw/zinc/09/86/43/194098643.db2.gz FUUYRKDOAQNZMH-SFHVURJKSA-N 1 0 482.968 4.429 40 0 JIABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000001374565 194109026 /nfs/dbraw/zinc/10/90/26/194109026.db2.gz RETVVOMMCVKTTJ-HSZRJFAPSA-N 1 0 462.554 4.060 40 0 JIABRO O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000004199831 194384245 /nfs/dbraw/zinc/38/42/45/194384245.db2.gz GPLHYXPUZDDDEK-PMPSAXMXSA-N 1 0 453.896 4.117 40 0 JIABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC ZINC000012635517 195067079 /nfs/dbraw/zinc/06/70/79/195067079.db2.gz GEQKMYHGSIUMMO-OAQYLSRUSA-N 1 0 492.645 4.306 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1OC ZINC000012710016 195094536 /nfs/dbraw/zinc/09/45/36/195094536.db2.gz QUZWODCJHZPZHC-UHFFFAOYSA-N 1 0 494.592 4.074 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(OC)cc1 ZINC000012710785 195094846 /nfs/dbraw/zinc/09/48/46/195094846.db2.gz VEBQCPTUTNNJOJ-UHFFFAOYSA-N 1 0 480.565 4.031 40 0 JIABRO C[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O ZINC000224843574 195466063 /nfs/dbraw/zinc/46/60/63/195466063.db2.gz CPCHSIFKOBZPGD-QGZVFWFLSA-N 1 0 498.476 4.450 40 0 JIABRO Cc1ccc2c(c1C)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000096402891 130079320 /nfs/dbraw/zinc/07/93/20/130079320.db2.gz SWIKMMFFIIJRSK-ZVVFGRKBSA-N 1 0 470.356 4.041 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)NCCc1ccccc1 ZINC000006193262 520645031 /nfs/dbraw/zinc/64/50/31/520645031.db2.gz HUJYDYWJPUYNAF-UHFFFAOYSA-N 1 0 464.679 4.406 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)Nc1cccc(OC)c1 ZINC000006078397 520645918 /nfs/dbraw/zinc/64/59/18/520645918.db2.gz BQJMCSRGAVSVSF-UHFFFAOYSA-N 1 0 452.624 4.386 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)NCCc1ccccc1 ZINC000006193279 520646180 /nfs/dbraw/zinc/64/61/80/520646180.db2.gz MSAIDQVXRRCCHV-UHFFFAOYSA-N 1 0 464.679 4.406 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)N[C@H](C)c1ccccc1 ZINC000006193411 520646480 /nfs/dbraw/zinc/64/64/80/520646480.db2.gz QLDCUYCLMICXKF-GOSISDBHSA-N 1 0 480.634 4.036 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)NCCc1ccccc1 ZINC000006193295 520647080 /nfs/dbraw/zinc/64/70/80/520647080.db2.gz YZGMAZODEZZQLL-UHFFFAOYSA-N 1 0 464.679 4.406 40 0 JIABRO CN(c1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000044857335 523634458 /nfs/dbraw/zinc/63/44/58/523634458.db2.gz XBJGNNNABFCDRG-UHFFFAOYSA-N 1 0 463.603 4.038 40 0 JIABRO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000044875086 523783974 /nfs/dbraw/zinc/78/39/74/523783974.db2.gz HBPLRKGSEPMTDB-HSZRJFAPSA-N 1 0 478.058 4.187 40 0 JIABRO COC(=O)[C@]1(c2ccc(N(C)C)cc2OC)C[C@H]2CCC[N@H+](C2)CCc2c3ccccc3[nH]c21 ZINC000005615920 524017875 /nfs/dbraw/zinc/01/78/75/524017875.db2.gz PIFNLEHBGRNRKU-GDJIYFAZSA-N 1 0 461.606 4.360 40 0 JIABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)NCc3ccccc3)cc2c1 ZINC000006197732 524057798 /nfs/dbraw/zinc/05/77/98/524057798.db2.gz BQBQFHDORPQOTR-UHFFFAOYSA-N 1 0 450.652 4.309 40 0 JIABRO CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000044872015 525158380 /nfs/dbraw/zinc/15/83/80/525158380.db2.gz GUYFWPOTGSVWSO-UHFFFAOYSA-N 1 0 495.620 4.318 40 0 JIABRO O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044873543 526704626 /nfs/dbraw/zinc/70/46/26/526704626.db2.gz SEDQUSBATBXZEW-UHFFFAOYSA-N 1 0 495.620 4.323 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000006078301 554503222 /nfs/dbraw/zinc/50/32/22/554503222.db2.gz VHDNPTHACOZFSI-UHFFFAOYSA-N 1 0 482.650 4.395 40 0 JIABRO COc1ccc(-c2csc(N(CCC[NH+](C)C)C(=O)c3c(OC)cccc3OC)n2)cc1 ZINC000006878638 554560226 /nfs/dbraw/zinc/56/02/26/554560226.db2.gz SDFBCJYUJJDHBR-UHFFFAOYSA-N 1 0 455.580 4.434 40 0 JIABRO CCC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499624 555433416 /nfs/dbraw/zinc/43/34/16/555433416.db2.gz XWMYOKVFLVFKLY-QHCPKHFHSA-N 1 0 452.603 4.064 40 0 JIABRO CCC[C@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500165 555437250 /nfs/dbraw/zinc/43/72/50/555437250.db2.gz YQPZRSBRPGZCGP-HSZRJFAPSA-N 1 0 480.613 4.062 40 0 JIABRO Cc1cccc(N(CC(=O)NCCC[NH+]2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000013648903 555553240 /nfs/dbraw/zinc/55/32/40/555553240.db2.gz XSJZJRADSLXGCF-UHFFFAOYSA-N 1 0 478.058 4.226 40 0 JIABRO CC1CC[NH+](CCCNC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)CC1 ZINC000013669099 555558773 /nfs/dbraw/zinc/55/87/73/555558773.db2.gz HWSSKAVQUQPBJL-UHFFFAOYSA-N 1 0 498.476 4.427 40 0 JIABRO COc1ccc(-c2coc3c(C)c(OCC[N@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)ccc3c2=O)cc1 ZINC000028182396 556316141 /nfs/dbraw/zinc/31/61/41/556316141.db2.gz DBRSMOLDMNDUNW-RBBKRZOGSA-N 1 0 498.579 4.437 40 0 JIABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000030535072 556366584 /nfs/dbraw/zinc/36/65/84/556366584.db2.gz LKRCEMVFLLKIQG-UHFFFAOYSA-N 1 0 463.603 4.403 40 0 JIABRO COCc1ccc(C[NH+](Cc2ccc(COC)o2)[C@H]2C[C@@H](Cc3cc(CCO)on3)C2(C)C)o1 ZINC000067889701 560050227 /nfs/dbraw/zinc/05/02/27/560050227.db2.gz AZHODNMQDCBVTF-CJAUYULYSA-N 1 0 472.582 4.348 40 0 biogenic,in-vitro JIABRO CC1=C[C@@H](C[NH+]2CCN(C)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(COc2ccc(F)cc2)o1 ZINC000035442712 560079578 /nfs/dbraw/zinc/07/95/78/560079578.db2.gz CFCXNSHFGNLJON-HFMPRLQTSA-N 1 0 456.606 4.432 40 0 biogenic,in-vitro JIABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)COc2ccc(C3CCCCC3)cc2)c1 ZINC000059294112 569602437 /nfs/dbraw/zinc/60/24/37/569602437.db2.gz LRXNJBHXDRQNPD-UHFFFAOYSA-N 1 0 465.594 4.290 40 0 JIABRO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000033937268 569638867 /nfs/dbraw/zinc/63/88/67/569638867.db2.gz BPUVHDYMFIXGEP-ISKFKSNPSA-N 1 0 464.614 4.288 40 0 JIABRO Cc1ccc(C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4cc(C)ccc4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000035806737 569711512 /nfs/dbraw/zinc/71/15/12/569711512.db2.gz PICJIFBNVOJSFY-UAPGQXJBSA-N 1 0 477.564 4.318 40 0 JIABRO Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O ZINC000101343398 569793719 /nfs/dbraw/zinc/79/37/19/569793719.db2.gz IOWYQQPKKPAEHG-OETAKHSWSA-N 1 0 470.356 4.041 40 0 JIABRO C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 ZINC000107722550 569857174 /nfs/dbraw/zinc/85/71/74/569857174.db2.gz ZDMDVTNEDNYURC-UHFFFAOYSA-N 1 0 454.983 4.479 40 0 JIABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218665433 569883553 /nfs/dbraw/zinc/88/35/53/569883553.db2.gz KVMGRNUONWAVAG-WFXMLNOXSA-N 1 0 471.406 4.155 40 0 JIABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 ZINC000223215860 569903746 /nfs/dbraw/zinc/90/37/46/569903746.db2.gz JKSWLIBOFFKSNU-FGZHOGPDSA-N 1 0 462.648 4.406 40 0 JIABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000224613296 569950777 /nfs/dbraw/zinc/95/07/77/569950777.db2.gz OIWBXZBQUQNVBF-UHFFFAOYSA-N 1 0 490.069 4.431 40 0 JIABRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000224631881 569951570 /nfs/dbraw/zinc/95/15/70/569951570.db2.gz JLZNFRYESSWPIZ-QFIPXVFZSA-N 1 0 498.476 4.450 40 0 JIABRO CCc1ccccc1N(CC(=O)NCc1ccccc1C[NH+]1CCCC1)S(=O)(=O)c1ccccc1 ZINC000224759806 569956414 /nfs/dbraw/zinc/95/64/14/569956414.db2.gz XEEFTUWAIMILAC-UHFFFAOYSA-N 1 0 491.657 4.357 40 0 JIABRO Cc1ccc(Cl)cc1N(CCCC(=O)NCc1ccccc1C[NH+]1CCCC1)S(C)(=O)=O ZINC000224776329 569957142 /nfs/dbraw/zinc/95/71/42/569957142.db2.gz KLYBRIGFURMEFV-UHFFFAOYSA-N 1 0 478.058 4.107 40 0 JIABRO Cc1cc(C(=O)NCc2ccccc2C[NH+]2CCCC2)ccc1NS(=O)(=O)c1ccccc1 ZINC000224777563 569957157 /nfs/dbraw/zinc/95/71/57/569957157.db2.gz MSTKVCKQLNCAHY-UHFFFAOYSA-N 1 0 463.603 4.322 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C[NH+]2CCCCC2)c2ccccc2)cc1 ZINC000224810989 569958586 /nfs/dbraw/zinc/95/85/86/569958586.db2.gz WXNZTSZWTOWOTK-UHFFFAOYSA-N 1 0 491.657 4.493 40 0 JIABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1CCC[NH+]1CCOCC1 ZINC000225012171 569969101 /nfs/dbraw/zinc/96/91/01/569969101.db2.gz UCAMZTXWEYIDAE-LOSJGSFVSA-N 1 0 467.683 4.137 40 0 JIABRO O=C(c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1)N1CCN(c2ccccc2F)CC1 ZINC000408926004 570078432 /nfs/dbraw/zinc/07/84/32/570078432.db2.gz WNRZJIYFOIAVPR-UHFFFAOYSA-N 1 0 472.608 4.106 40 0 JIABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409054850 570111213 /nfs/dbraw/zinc/11/12/13/570111213.db2.gz OCMBGFCHKXTLLH-VTPLCQIWSA-O 1 0 469.348 4.018 40 0 JIABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409055791 570111652 /nfs/dbraw/zinc/11/16/52/570111652.db2.gz QCINMAACUMBHNK-NGTVUAHZSA-O 1 0 469.348 4.018 40 0 JIABRO O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@@H](Cc2cccc3ncccc23)C1 ZINC000257213986 570112179 /nfs/dbraw/zinc/11/21/79/570112179.db2.gz CJYODWUTAXXCMV-QFIPXVFZSA-N 1 0 459.590 4.041 40 0 JIABRO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NC[C@H]3CCC[N@H+](C)C3)CCOCC2)c1 ZINC000257217674 570113462 /nfs/dbraw/zinc/11/34/62/570113462.db2.gz DAAVFCKULZBNBX-OAQYLSRUSA-N 1 0 454.586 4.299 40 0 JIABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409059936 570113676 /nfs/dbraw/zinc/11/36/76/570113676.db2.gz YYPNJCFKMCTXTM-SXOMAYOGSA-O 1 0 469.609 4.166 40 0 JIABRO COCCOc1cc(C[N@H+](CCOC)C[C@H](O)Cn2c3ccccc3c3ccccc32)ccc1OC ZINC000257222018 570114750 /nfs/dbraw/zinc/11/47/50/570114750.db2.gz DROFEBGLNNSBJV-QHCPKHFHSA-N 1 0 492.616 4.338 40 0 JIABRO COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409074523 570119436 /nfs/dbraw/zinc/11/94/36/570119436.db2.gz VAVVXCRGFVZCFF-MYPDDRRYSA-O 1 0 469.348 4.018 40 0 JIABRO C[N@@H+]1CCC[C@@H](c2ccccc2CC2(C(=O)N3CCC(c4cnccn4)CC3)CCOCC2)C1 ZINC000257239287 570120062 /nfs/dbraw/zinc/12/00/62/570120062.db2.gz HORGMIGAXXPUMH-XMMPIXPASA-N 1 0 462.638 4.031 40 0 JIABRO CC(C)Oc1ccc([C@H]2CN(C(=O)C3(c4ccccc4F)CCOCC3)[C@@H]3CC[NH2+]C[C@@H]32)cc1 ZINC000257241980 570120799 /nfs/dbraw/zinc/12/07/99/570120799.db2.gz IAMVPIKWJWQHIU-JQYIIUTOSA-N 1 0 466.597 4.265 40 0 JIABRO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCC[NH+]3CCCCC3)CCOCC2)c1 ZINC000257251221 570123610 /nfs/dbraw/zinc/12/36/10/570123610.db2.gz JPYADJMXAHJEOB-UHFFFAOYSA-N 1 0 454.586 4.443 40 0 JIABRO CC(C)CS(=O)(=O)N1CC2(CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)CCC1(C)C ZINC000257255629 570124803 /nfs/dbraw/zinc/12/48/03/570124803.db2.gz KIGCJDXJVSMLRQ-UHFFFAOYSA-N 1 0 470.079 4.221 40 0 JIABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2ccc(F)c(F)c2)C1 ZINC000257263742 570127546 /nfs/dbraw/zinc/12/75/46/570127546.db2.gz LRFLBTJOJFQQNU-JWQCQUIFSA-N 1 0 452.501 4.349 40 0 JIABRO COc1ccc(F)cc1-c1ccc(C[C@@]2(C(=O)NCC[NH+]3CCC(C)CC3)CCCO2)cc1 ZINC000257282524 570133440 /nfs/dbraw/zinc/13/34/40/570133440.db2.gz OUBSNTDFEOSMBG-HHHXNRCGSA-N 1 0 454.586 4.441 40 0 JIABRO COc1ccccc1-c1cc(C(=O)N2[C@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)[NH2+]3)[nH]n1 ZINC000257285786 570134395 /nfs/dbraw/zinc/13/43/95/570134395.db2.gz PIWZAHCWQRTFQQ-BCZLYHMXSA-N 1 0 456.590 4.442 40 0 JIABRO CC(=O)Nc1cc(NC(=O)C[N@@H+]2CCC[C@]3(CN(c4ccc(Cl)cc4)C(=O)O3)CC2)ccc1C ZINC000257290396 570135737 /nfs/dbraw/zinc/13/57/37/570135737.db2.gz QCUWJEFIAKZRCF-RUZDIDTESA-N 1 0 484.984 4.427 40 0 JIABRO CC(=O)N[C@]12CN(C(=O)c3ccccc3-c3ccccc3)[C@H](c3ccccc3)[C@H]1CC[N@@H+](C)C2 ZINC000257312339 570142110 /nfs/dbraw/zinc/14/21/10/570142110.db2.gz UNMHHKYSNOSQBT-LSMIHOHGSA-N 1 0 453.586 4.377 40 0 JIABRO C[NH+]1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@H](Cc3ccc4ccncc4c3)C2)CC1 ZINC000257322257 570145257 /nfs/dbraw/zinc/14/52/57/570145257.db2.gz WFFHKLWLEHEOEE-RUZDIDTESA-N 1 0 457.618 4.207 40 0 JIABRO COc1ccccc1C[N@@H+]1CC[C@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@H]12 ZINC000306130445 570178189 /nfs/dbraw/zinc/17/81/89/570178189.db2.gz JGLFXZDYJLEOSF-SVEHJYQDSA-N 1 0 485.632 4.072 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(-c2cccnc2)n1 ZINC000328955944 570179238 /nfs/dbraw/zinc/17/92/38/570179238.db2.gz AETJJKFSLDNJNY-UHFFFAOYSA-N 1 0 495.347 4.271 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccccn2)n1 ZINC000329037134 570182648 /nfs/dbraw/zinc/18/26/48/570182648.db2.gz RMNHBIMHEPWJGH-UHFFFAOYSA-N 1 0 466.895 4.042 40 0 JIABRO COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000408577462 570206155 /nfs/dbraw/zinc/20/61/55/570206155.db2.gz OTTCZOWKIOLQMV-UHFFFAOYSA-N 1 0 460.530 4.301 40 0 JIABRO C[NH+](C)CCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccncc1 ZINC000001224052 194075628 /nfs/dbraw/zinc/07/56/28/194075628.db2.gz WJVMLGXWTMBVDI-UHFFFAOYSA-N 1 0 464.517 4.041 40 0 JIABRO CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374615 194109166 /nfs/dbraw/zinc/10/91/66/194109166.db2.gz KMHJSVXJUCTHQH-HSZRJFAPSA-N 1 0 460.582 4.432 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=O)Nc3ccccc3OC)cc2c1 ZINC000012708331 195093432 /nfs/dbraw/zinc/09/34/32/195093432.db2.gz KKNFLOXCACMIRH-UHFFFAOYSA-N 1 0 466.582 4.311 40 0 JIABRO O=C1C[C@@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(F)c(F)c1 ZINC000020798838 195226432 /nfs/dbraw/zinc/22/64/32/195226432.db2.gz JLGCFPSWLNTVDT-XMMPIXPASA-N 1 0 461.512 4.004 40 0 JIABRO CCCCOc1ccc(C(=O)Nc2cc(C(=O)OCC)ccc2N2CC[NH+](CC)CC2)cc1 ZINC000016639218 520871925 /nfs/dbraw/zinc/87/19/25/520871925.db2.gz RKNNMYBDEDOFPU-UHFFFAOYSA-N 1 0 453.583 4.436 40 0 JIABRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000044875098 521849743 /nfs/dbraw/zinc/84/97/43/521849743.db2.gz OWMSPWYCVAWEAD-VWLOTQADSA-N 1 0 471.667 4.150 40 0 JIABRO COCc1ccc(C[NH2+][C@H]2C[C@@H](Cc3cc(CN4CCN(c5ccccc5)CC4)on3)C2(C)C)o1 ZINC000067889707 522997060 /nfs/dbraw/zinc/99/70/60/522997060.db2.gz LBKFEXQSUGZVIV-ZBLYBZFDSA-N 1 0 478.637 4.483 40 0 biogenic,in-vitro JIABRO Cc1cc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)ccc1NS(=O)(=O)c1ccccc1 ZINC000044872074 524102196 /nfs/dbraw/zinc/10/21/96/524102196.db2.gz RCVLSDUUZBSPHM-UHFFFAOYSA-N 1 0 463.603 4.322 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)Nc3cccc(Cl)c3)cc2c1 ZINC000000880696 553817529 /nfs/dbraw/zinc/81/75/29/553817529.db2.gz RNGLXFPVJWHGMH-UHFFFAOYSA-N 1 0 459.015 4.341 40 0 JIABRO O=C1[C@@H]2[C@H](C(=O)N1c1ccc(OCc3ccccc3)cc1)[C@H]1c3ccccc3[C@@H]2[n+]2ccccc21 ZINC000005351088 554488987 /nfs/dbraw/zinc/48/89/87/554488987.db2.gz MRGLZHLNBDYVNT-HFLBTKGNSA-N 1 0 459.525 4.407 40 0 in-vitro JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000006193177 554517069 /nfs/dbraw/zinc/51/70/69/554517069.db2.gz TYKFNABRWXHZCH-UHFFFAOYSA-N 1 0 484.641 4.284 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000006193356 554517380 /nfs/dbraw/zinc/51/73/80/554517380.db2.gz PMZCDDPWXIKPBI-UHFFFAOYSA-N 1 0 456.587 4.217 40 0 JIABRO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](C(C)C)[NH2+][C@@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000009058850 554877671 /nfs/dbraw/zinc/87/76/71/554877671.db2.gz XDHHNXATEBSGJO-BUKPSGGLSA-N 1 0 457.958 4.086 40 0 JIABRO COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC[NH+](Cc2ccc(C)cc2)CC1 ZINC000009062595 554880211 /nfs/dbraw/zinc/88/02/11/554880211.db2.gz GGAZJRFEAAJMRX-UHFFFAOYSA-N 1 0 485.650 4.029 40 0 JIABRO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013498919 555426050 /nfs/dbraw/zinc/42/60/50/555426050.db2.gz LWQXWMWDEPZIHI-VWLOTQADSA-N 1 0 494.640 4.227 40 0 JIABRO CCC[C@H](c1nnnn1CCOC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499623 555433565 /nfs/dbraw/zinc/43/35/65/555433565.db2.gz XWMYOKVFLVFKLY-HSZRJFAPSA-N 1 0 452.603 4.064 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000013500668 555442548 /nfs/dbraw/zinc/44/25/48/555442548.db2.gz BHUVNVHGOLLKJI-ZCYQVOJMSA-N 1 0 494.640 4.234 40 0 JIABRO Cc1c(Cl)cccc1N(CC(=O)NCCC[NH+]1CCCCCC1)S(=O)(=O)c1ccccc1 ZINC000010111139 555622084 /nfs/dbraw/zinc/62/20/84/555622084.db2.gz YRVCLJHRWVHIAH-UHFFFAOYSA-N 1 0 478.058 4.226 40 0 JIABRO C[NH2+]CCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1 ZINC000013981125 555666447 /nfs/dbraw/zinc/66/64/47/555666447.db2.gz ZUZPCOQWSYNWLU-VIFPVBQESA-N 1 0 464.826 4.074 40 0 investigational JIABRO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](CCOc2ccc(-c3n[nH]cc3-c3ccccc3)c(O)c2)C1 ZINC000011866406 555842172 /nfs/dbraw/zinc/84/21/72/555842172.db2.gz IMWMUPXTXHAHKK-PZJWPPBQSA-N 1 0 468.557 4.109 40 0 JIABRO COc1ccccc1[C@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)N1CCC([NH+]2CCCCC2)CC1 ZINC000015017578 555858724 /nfs/dbraw/zinc/85/87/24/555858724.db2.gz AXWCAJIWYXHVTA-IAPPQJPRSA-N 1 0 461.606 4.412 40 0 JIABRO CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019499539 556348864 /nfs/dbraw/zinc/34/88/64/556348864.db2.gz HOSUVFGTXUUVGW-VWLOTQADSA-N 1 0 491.684 4.316 40 0 JIABRO COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000059559150 569606959 /nfs/dbraw/zinc/60/69/59/569606959.db2.gz IRIFTOJCGMWVEH-UHFFFAOYSA-N 1 0 474.630 4.453 40 0 JIABRO CC(C)C[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000100164796 569754506 /nfs/dbraw/zinc/75/45/06/569754506.db2.gz JEXSZTVPKBXZFV-SOFFMGJWSA-N 1 0 497.570 4.392 40 0 JIABRO O[C@H](C[N@H+](Cc1ccccc1)C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 ZINC000038211800 569801152 /nfs/dbraw/zinc/80/11/52/569801152.db2.gz STEPXTPIBUXRLE-BXCBQBLLSA-N 1 0 495.566 4.276 40 0 in-vitro JIABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)c1 ZINC000039772344 569811885 /nfs/dbraw/zinc/81/18/85/569811885.db2.gz IBTZCWMIKAXGMN-UHFFFAOYSA-N 1 0 455.624 4.020 40 0 JIABRO COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC[NH+](Cc2ccccc2C)CC1 ZINC000039773549 569812013 /nfs/dbraw/zinc/81/20/13/569812013.db2.gz ZQQLXUYTQDLOFC-UHFFFAOYSA-N 1 0 485.650 4.029 40 0 JIABRO Cc1ccccc1-n1c2nn(CN3CC[NH+](CCC(C)C)CC3)c(=S)n2c2ccccc2c1=O ZINC000040118708 569816453 /nfs/dbraw/zinc/81/64/53/569816453.db2.gz CQPZZRWMBZMBIB-UHFFFAOYSA-N 1 0 476.650 4.099 40 0 JIABRO Cc1cc(O)c2c(C)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@H]56)[C@@H]43)c(=O)oc2c1 ZINC000208205464 569874993 /nfs/dbraw/zinc/87/49/93/569874993.db2.gz YDOSEDYDFVVGHF-BBNYHPGRSA-N 1 0 462.590 4.080 40 0 JIABRO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000224510979 569946760 /nfs/dbraw/zinc/94/67/60/569946760.db2.gz XLPICWYVPSSPQR-JOCHJYFZSA-N 1 0 478.058 4.105 40 0 JIABRO CC1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)c2)CC1 ZINC000224527003 569947264 /nfs/dbraw/zinc/94/72/64/569947264.db2.gz KBTULLJPUNLVKL-UHFFFAOYSA-N 1 0 469.651 4.023 40 0 JIABRO Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(C)(=O)=O ZINC000224532399 569947481 /nfs/dbraw/zinc/94/74/81/569947481.db2.gz KTENVIOYUHEDEP-UHFFFAOYSA-N 1 0 492.085 4.497 40 0 JIABRO CN(c1cccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c1)S(=O)(=O)c1ccccc1 ZINC000224533965 569947537 /nfs/dbraw/zinc/94/75/37/569947537.db2.gz QFSIDNCBGUHBOG-UHFFFAOYSA-N 1 0 477.630 4.428 40 0 JIABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1CCC[NH+]1CCOCC1 ZINC000224598842 569950015 /nfs/dbraw/zinc/95/00/15/569950015.db2.gz LTILKWMNYIVAHH-CLJLJLNGSA-N 1 0 491.661 4.105 40 0 JIABRO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)c2)cc1 ZINC000224612270 569950688 /nfs/dbraw/zinc/95/06/88/569950688.db2.gz DWYHRFYVYQCXSJ-UHFFFAOYSA-N 1 0 463.603 4.322 40 0 JIABRO Cc1cccc(N(Cc2ccc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)cc2)S(C)(=O)=O)c1 ZINC000224612056 569950707 /nfs/dbraw/zinc/95/07/07/569950707.db2.gz DOCFUSAQLYJOOY-UHFFFAOYSA-N 1 0 491.657 4.487 40 0 JIABRO Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224669114 569952981 /nfs/dbraw/zinc/95/29/81/569952981.db2.gz WXUYAPVVYLKFIQ-UHFFFAOYSA-N 1 0 483.678 4.476 40 0 JIABRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000224691662 569953720 /nfs/dbraw/zinc/95/37/20/569953720.db2.gz IIVPCVCVUJBEIF-QHCPKHFHSA-N 1 0 492.085 4.495 40 0 JIABRO Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1S(=O)(=O)N1CCCCC1 ZINC000224824564 569959346 /nfs/dbraw/zinc/95/93/46/569959346.db2.gz XCVLZTLGEJGPEL-UHFFFAOYSA-N 1 0 469.651 4.086 40 0 JIABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1CCC[NH+]1CCOCC1 ZINC000225012133 569969082 /nfs/dbraw/zinc/96/90/82/569969082.db2.gz UCAMZTXWEYIDAE-RPBOFIJWSA-N 1 0 467.683 4.137 40 0 JIABRO CC[N@@H+]1CCC[C@@H]1CN1C(=O)[C@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 ZINC000408647140 569992246 /nfs/dbraw/zinc/99/22/46/569992246.db2.gz BDTSCNQTQWQMBA-WZRMCYSBSA-N 1 0 455.385 4.064 40 0 JIABRO Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCC[NH+]2CCC(C)CC2)cc1)S(C)(=O)=O ZINC000225437770 569996831 /nfs/dbraw/zinc/99/68/31/569996831.db2.gz HUWDTWLYXFXGSV-UHFFFAOYSA-N 1 0 471.667 4.121 40 0 JIABRO Cc1ccc2c(c1)c(=O)ccn2CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000225746386 570019474 /nfs/dbraw/zinc/01/94/74/570019474.db2.gz RPAYENGCRMFYSO-UHFFFAOYSA-N 1 0 451.570 4.244 40 0 JIABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000242547841 570053838 /nfs/dbraw/zinc/05/38/38/570053838.db2.gz KVMGRNUONWAVAG-DBXWQHBBSA-N 1 0 471.406 4.155 40 0 JIABRO CC(C)C[C@@H](C(=O)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@H]21)N1Cc2ccccc2C1=O ZINC000257198496 570107279 /nfs/dbraw/zinc/10/72/79/570107279.db2.gz AQAZCFGOAGWBNN-BILQSEOESA-N 1 0 461.650 4.479 40 0 JIABRO CC(C)(C)OC(=O)N1C[C@@H](O)[C@H]([N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)C1 ZINC000257206796 570109985 /nfs/dbraw/zinc/10/99/85/570109985.db2.gz BEXMOGHRYALHCC-DNQXCXABSA-N 1 0 453.558 4.332 40 0 JIABRO CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN2C(=O)c2ccc(-c3ccc(N)nc3)nc2)n1 ZINC000257207079 570109989 /nfs/dbraw/zinc/10/99/89/570109989.db2.gz BGGDAXRLRRSTKK-HSZRJFAPSA-N 1 0 465.561 4.226 40 0 JIABRO COc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409054843 570111274 /nfs/dbraw/zinc/11/12/74/570111274.db2.gz OCMBGFCHKXTLLH-GWLUTCJNSA-O 1 0 469.348 4.018 40 0 JIABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409058152 570112834 /nfs/dbraw/zinc/11/28/34/570112834.db2.gz IRVROUJFFXVYQS-GWLUTCJNSA-O 1 0 497.800 4.427 40 0 JIABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccc(C)cc2)cc1 ZINC000409059263 570113264 /nfs/dbraw/zinc/11/32/64/570113264.db2.gz MAZGVAHIDRXETC-AGCKMMHDSA-O 1 0 483.375 4.327 40 0 JIABRO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NC[C@@H]3CCC[N@H+](C)C3)CCOCC2)c1 ZINC000257217673 570113453 /nfs/dbraw/zinc/11/34/53/570113453.db2.gz DAAVFCKULZBNBX-NRFANRHFSA-N 1 0 454.586 4.299 40 0 JIABRO Cc1ccccc1/C=[N+]1\NC(=O)[C@H](NC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000409060320 570113751 /nfs/dbraw/zinc/11/37/51/570113751.db2.gz PUAMUUVCVRRRSG-MYPDDRRYSA-O 1 0 453.349 4.318 40 0 JIABRO Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccccc2)c1 ZINC000409060533 570113869 /nfs/dbraw/zinc/11/38/69/570113869.db2.gz XCAQAIFGSBDVJR-MYPDDRRYSA-O 1 0 453.349 4.318 40 0 JIABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000409061084 570114230 /nfs/dbraw/zinc/11/42/30/570114230.db2.gz UXOIKCTVUPQOAF-CIPQKONYSA-O 1 0 483.773 4.119 40 0 JIABRO Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409062065 570114855 /nfs/dbraw/zinc/11/48/55/570114855.db2.gz MTBNPLJRWPWGPD-GWLUTCJNSA-O 1 0 497.800 4.427 40 0 JIABRO 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COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCC[NH+]3CCC(C)CC3)CCCO2)cc1 ZINC000257282525 570133374 /nfs/dbraw/zinc/13/33/74/570133374.db2.gz OUBSNTDFEOSMBG-MHZLTWQESA-N 1 0 454.586 4.441 40 0 JIABRO COc1ccc(C[N@@H+]2CCC[C@@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1Cn1ccnc1 ZINC000257316512 570143562 /nfs/dbraw/zinc/14/35/62/570143562.db2.gz VFXFBGYYRZZXJT-HSZRJFAPSA-N 1 0 483.620 4.238 40 0 JIABRO Cc1cccnc1C[N@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257321453 570144815 /nfs/dbraw/zinc/14/48/15/570144815.db2.gz WBSSASIXQMWENC-MHZLTWQESA-N 1 0 485.072 4.177 40 0 JIABRO CCc1nccn1-c1ccc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4[NH2+][C@H]3Cc2ccccc2)cn1 ZINC000257323925 570145606 /nfs/dbraw/zinc/14/56/06/570145606.db2.gz WMLRCPWKMWWMJQ-KGRBZTTASA-N 1 0 455.606 4.186 40 0 JIABRO CC(=O)N1CC[N@H+](Cc2cccc(Oc3ncccn3)c2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257333227 570148547 /nfs/dbraw/zinc/14/85/47/570148547.db2.gz YASVONYABNSKOO-HSZRJFAPSA-N 1 0 467.573 4.340 40 0 JIABRO CCN([C@H]1CCOC2(CC[NH+](Cc3ccccc3Oc3ccccc3)CC2)C1)S(C)(=O)=O ZINC000257342475 570151139 /nfs/dbraw/zinc/15/11/39/570151139.db2.gz ZOUFQSZDMDOEGO-QFIPXVFZSA-N 1 0 458.624 4.274 40 0 JIABRO COc1cccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)c1 ZINC000328964932 570179663 /nfs/dbraw/zinc/17/96/63/570179663.db2.gz BYRCDZGTRJHQEY-UHFFFAOYSA-N 1 0 461.488 4.002 40 0 JIABRO COc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)cc1F ZINC000329020831 570181962 /nfs/dbraw/zinc/18/19/62/570181962.db2.gz ODJATLCHFJVOEZ-UHFFFAOYSA-N 1 0 479.478 4.141 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2c(F)ccc(F)c2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329070911 570183937 /nfs/dbraw/zinc/18/39/37/570183937.db2.gz ZLBMRKOYDLSIDR-UHFFFAOYSA-N 1 0 485.432 4.411 40 0 JIABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1Cl ZINC000001336026 194095227 /nfs/dbraw/zinc/09/52/27/194095227.db2.gz RJXCGFZTNOZDIW-LJQANCHMSA-N 1 0 496.995 4.471 40 0 JIABRO O=C(C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc(Br)cc1 ZINC000001380604 194113104 /nfs/dbraw/zinc/11/31/04/194113104.db2.gz SKFGMFDJLIAXBF-UHFFFAOYSA-N 1 0 482.304 4.488 40 0 JIABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCc1ccco1 ZINC000012635687 195067538 /nfs/dbraw/zinc/06/75/38/195067538.db2.gz JBPKYKICOKDMBS-OAQYLSRUSA-N 1 0 452.624 4.099 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=O)Nc3ccccc3F)cc2c1 ZINC000012708337 195093496 /nfs/dbraw/zinc/09/34/96/195093496.db2.gz NXQVPBBYKMSDMF-UHFFFAOYSA-N 1 0 454.546 4.442 40 0 JIABRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000020674767 195199589 /nfs/dbraw/zinc/19/95/89/195199589.db2.gz IRJWTERUMDEEJO-JWQCQUIFSA-N 1 0 469.541 4.243 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000006078231 520596854 /nfs/dbraw/zinc/59/68/54/520596854.db2.gz YJQKVPUKNYYIOH-UHFFFAOYSA-N 1 0 482.650 4.476 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccc(F)cc1 ZINC000006192998 520596968 /nfs/dbraw/zinc/59/69/68/520596968.db2.gz LRPUQFDOVQROKF-UHFFFAOYSA-N 1 0 498.624 4.369 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccccc1 ZINC000006078204 520597027 /nfs/dbraw/zinc/59/70/27/520597027.db2.gz QCSKRMJBHRHVQX-UHFFFAOYSA-N 1 0 480.634 4.230 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 ZINC000006193316 520646665 /nfs/dbraw/zinc/64/66/65/520646665.db2.gz RKJHRDOFXDDGFG-IBGZPJMESA-N 1 0 496.677 4.325 40 0 JIABRO CC1CC[NH+](CCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000013670290 521003859 /nfs/dbraw/zinc/00/38/59/521003859.db2.gz HCVGDFWTJYNJFB-UHFFFAOYSA-N 1 0 498.476 4.427 40 0 JIABRO CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1)c1ccccc1 ZINC000044857348 525155764 /nfs/dbraw/zinc/15/57/64/525155764.db2.gz IHUDXUQJVJOGBU-UHFFFAOYSA-N 1 0 477.630 4.179 40 0 JIABRO CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000044857336 525156063 /nfs/dbraw/zinc/15/60/63/525156063.db2.gz BYXOWVLRYFHFQU-UHFFFAOYSA-N 1 0 477.630 4.179 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c2ccccc2)cc1 ZINC000044857258 525505050 /nfs/dbraw/zinc/50/50/50/525505050.db2.gz PNGFMECNAOTEHU-UHFFFAOYSA-N 1 0 477.630 4.103 40 0 JIABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCCCCC3)cc2Cl)cc1 ZINC000022524864 525596656 /nfs/dbraw/zinc/59/66/56/525596656.db2.gz JWBIODKLXOFASA-UHFFFAOYSA-N 1 0 464.031 4.445 40 0 JIABRO COc1ccc2cc(CN(CCC[NH+](C)C)C(=S)Nc3ccc(C)cc3C)c(=O)[nH]c2c1 ZINC000006195341 525625648 /nfs/dbraw/zinc/62/56/48/525625648.db2.gz SVXRNQLDUQHVAJ-UHFFFAOYSA-N 1 0 452.624 4.304 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)Nc3ccccc3CC)cc2c1 ZINC000000895007 553831202 /nfs/dbraw/zinc/83/12/02/553831202.db2.gz SKDSWJUNNJNLRC-UHFFFAOYSA-N 1 0 452.624 4.250 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC ZINC000006078385 554503346 /nfs/dbraw/zinc/50/33/46/554503346.db2.gz BVSAILCTPWDKAT-UHFFFAOYSA-N 1 0 480.634 4.164 40 0 JIABRO CCOC(=O)C1(c2ccccc2)CC[NH+](CCC(=O)Nc2cccc(Br)c2)CC1 ZINC000008856931 554753233 /nfs/dbraw/zinc/75/32/33/554753233.db2.gz SKNIMWACWJQXID-UHFFFAOYSA-N 1 0 459.384 4.375 40 0 JIABRO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013494598 555405519 /nfs/dbraw/zinc/40/55/19/555405519.db2.gz HLPICABRBRCOJO-HXUWFJFHSA-N 1 0 466.586 4.284 40 0 JIABRO COc1ccc2cc(C[N@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498738 555424223 /nfs/dbraw/zinc/42/42/23/555424223.db2.gz AATGKHJOJIFPHB-ZCYQVOJMSA-N 1 0 494.640 4.234 40 0 JIABRO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500143 555436825 /nfs/dbraw/zinc/43/68/25/555436825.db2.gz RDPUMDNEYJVAKA-LADGPHEKSA-N 1 0 464.614 4.288 40 0 JIABRO Cc1cc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000013500247 555438095 /nfs/dbraw/zinc/43/80/95/555438095.db2.gz RZFFPHJVQSFXQC-JTHBVZDNSA-N 1 0 466.630 4.265 40 0 JIABRO CC(C)[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500691 555442801 /nfs/dbraw/zinc/44/28/01/555442801.db2.gz BWRZJHCJFBSETR-DEOSSOPVSA-N 1 0 490.564 4.027 40 0 JIABRO Cc1ccc(N(CC(=O)NCCC[NH+]2CCC(C)CC2)S(=O)(=O)c2ccccc2)cc1Cl ZINC000013647695 555551968 /nfs/dbraw/zinc/55/19/68/555551968.db2.gz ZEBNAICFSNLSOL-UHFFFAOYSA-N 1 0 478.058 4.082 40 0 JIABRO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCC(C)CC3)ccc2C)c1C ZINC000013669954 555560228 /nfs/dbraw/zinc/56/02/28/555560228.db2.gz DZVGUIAPVCJMAC-UHFFFAOYSA-N 1 0 457.640 4.264 40 0 JIABRO CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019941541 555560917 /nfs/dbraw/zinc/56/09/17/555560917.db2.gz BDGXPOUHYNPECJ-XMMPIXPASA-N 1 0 477.657 4.008 40 0 JIABRO CC1CC[NH+](CCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000013671951 555563529 /nfs/dbraw/zinc/56/35/29/555563529.db2.gz JLOHTNWPGDPBNW-UHFFFAOYSA-N 1 0 464.031 4.017 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCC2)c2cc(Cl)cc(Cl)c2)cc1 ZINC000010277659 555671445 /nfs/dbraw/zinc/67/14/45/555671445.db2.gz NHKKOCJRGXKJCB-UHFFFAOYSA-N 1 0 498.476 4.489 40 0 JIABRO COc1cccc(C[NH2+]CCCSc2nnnn2C)c1OCc1ccc(Cl)cc1Cl ZINC000022109180 555876279 /nfs/dbraw/zinc/87/62/79/555876279.db2.gz HLEZZPOIQSRVRC-UHFFFAOYSA-N 1 0 468.410 4.377 40 0 JIABRO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](CCOc2ccc3cc(-c4ccccc4)c(=O)oc3c2)C1 ZINC000023127113 556016951 /nfs/dbraw/zinc/01/69/51/556016951.db2.gz LBKHKEDFEAJSBE-SIKLNZKXSA-N 1 0 454.526 4.120 40 0 JIABRO Cc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH+]4CCN(CCO)CC4)C=C3C)o2)cc1 ZINC000030883093 556386753 /nfs/dbraw/zinc/38/67/53/556386753.db2.gz VFAANDPJNGONEO-SDHOMARFSA-N 1 0 452.643 4.052 40 0 biogenic,in-vitro JIABRO COCCN1CC[NH+](C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccc(N(C)C)cc4)o3)C[C@H]2C(C)C)CC1 ZINC000035442688 560079753 /nfs/dbraw/zinc/07/97/53/560079753.db2.gz 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CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)C2CC[NH+](CCc3ccccn3)CC2)n1 ZINC000257317945 570143930 /nfs/dbraw/zinc/14/39/30/570143930.db2.gz VLVFCURNIOWRTL-VWLOTQADSA-N 1 0 472.637 4.404 40 0 JIABRO C[C@]12C[C@@H]3[NH2+][C@H]1CCCC[C@H]2N(C(=O)c1cccc(-c2cncnc2)n1)[C@@H]3Cc1ccccc1 ZINC000257327003 570146661 /nfs/dbraw/zinc/14/66/61/570146661.db2.gz WZLPBYFQVVQVLU-KVFWAJHPSA-N 1 0 453.590 4.285 40 0 JIABRO Cc1cnn(C)c1C[NH+]1CCC(COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)CC1 ZINC000257331806 570148107 /nfs/dbraw/zinc/14/81/07/570148107.db2.gz XUIMFDBGTHJIRE-UHFFFAOYSA-N 1 0 460.622 4.438 40 0 JIABRO CCc1nc(C)c(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)[nH]1 ZINC000257334920 570148975 /nfs/dbraw/zinc/14/89/75/570148975.db2.gz YHVXXDWICJMSNN-SANMLTNESA-N 1 0 489.060 4.152 40 0 JIABRO O=C(C1CC[NH+](Cc2ccc(F)cc2)CC1)N1CC[C@]2(C1)CN(c1cccc(Cl)c1)C(=O)O2 ZINC000257342514 570151133 /nfs/dbraw/zinc/15/11/33/570151133.db2.gz ZPACQDOTYVRRNU-VWLOTQADSA-N 1 0 471.960 4.319 40 0 JIABRO C[NH+](C)CCNc1nc(NCc2ccccc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329035330 570182653 /nfs/dbraw/zinc/18/26/53/570182653.db2.gz RDQKBCOODVVENY-UHFFFAOYSA-N 1 0 465.907 4.125 40 0 JIABRO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374768 194109094 /nfs/dbraw/zinc/10/90/94/194109094.db2.gz AKQOWSUGBATYQF-XMMPIXPASA-N 1 0 476.581 4.451 40 0 JIABRO C[NH+]1CCC(O)(Cn2nc(-c3ccccc3)c3ccc(NC(=O)Cc4ccccc4)cc32)CC1 ZINC000057775057 195360484 /nfs/dbraw/zinc/36/04/84/195360484.db2.gz HWIMTFLZLWGVGX-UHFFFAOYSA-N 1 0 454.574 4.341 40 0 JIABRO O=C(c1nc(-c2cn(CC3CCCCC3)cn2)n2ccccc12)N1CCC([NH+]2CCCC2)CC1 ZINC000096155140 129979022 /nfs/dbraw/zinc/97/90/22/129979022.db2.gz JRWGTLDGHKKOGU-UHFFFAOYSA-N 1 0 460.626 4.479 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)N[C@H](C)c1ccccc1 ZINC000006193015 520597039 /nfs/dbraw/zinc/59/70/39/520597039.db2.gz AFMRSFXXTXNQBW-LJQANCHMSA-N 1 0 494.661 4.426 40 0 JIABRO CC[NH+](CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1cc(OC)ccc1OC ZINC000095116717 520604698 /nfs/dbraw/zinc/60/46/98/520604698.db2.gz FKQKMZMYYRTAQT-DEOSSOPVSA-N 1 0 464.562 4.396 40 0 JIABRO CCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929158 521230485 /nfs/dbraw/zinc/23/04/85/521230485.db2.gz XSUQSPYCRAIBMP-SANMLTNESA-N 1 0 460.626 4.160 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)Nc3ccccc3OC)cc2c1 ZINC000006078351 521283309 /nfs/dbraw/zinc/28/33/09/521283309.db2.gz OCRIEYQDRNOLHX-UHFFFAOYSA-N 1 0 482.650 4.476 40 0 JIABRO COc1ccc(Cn2nnnc2[C@H](c2ccc(C)cc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929476 524267432 /nfs/dbraw/zinc/26/74/32/524267432.db2.gz VEMSCUJFGUGQHP-SANMLTNESA-N 1 0 460.626 4.078 40 0 JIABRO Cc1ccc(Cl)cc1N(CCCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(C)(=O)=O ZINC000044871989 524728533 /nfs/dbraw/zinc/72/85/33/524728533.db2.gz UKFKWJQKXWUEKN-UHFFFAOYSA-N 1 0 478.058 4.107 40 0 JIABRO Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCC[NH+]3CCC(C)CC3)c2)cc1 ZINC000022529741 525603383 /nfs/dbraw/zinc/60/33/83/525603383.db2.gz ZLYGLANVTCCCKH-UHFFFAOYSA-N 1 0 464.031 4.301 40 0 JIABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000016506509 526658133 /nfs/dbraw/zinc/65/81/33/526658133.db2.gz GERPFLWZMWJOHM-UHFFFAOYSA-N 1 0 476.042 4.040 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)NC3CCCCC3)cc2c1 ZINC000006193359 554517320 /nfs/dbraw/zinc/51/73/20/554517320.db2.gz IGCAYJMVSGLIRI-UHFFFAOYSA-N 1 0 458.672 4.278 40 0 JIABRO Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006300413 554529519 /nfs/dbraw/zinc/52/95/19/554529519.db2.gz FUCQANUDFFBHJM-UHFFFAOYSA-N 1 0 454.615 4.112 40 0 JIABRO Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1C ZINC000006410215 554535398 /nfs/dbraw/zinc/53/53/98/554535398.db2.gz UDFQDKIQQQSYQY-UHFFFAOYSA-N 1 0 454.615 4.112 40 0 JIABRO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013494600 555405348 /nfs/dbraw/zinc/40/53/48/555405348.db2.gz HLPICABRBRCOJO-FQEVSTJZSA-N 1 0 466.586 4.284 40 0 JIABRO CCC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013499262 555429516 /nfs/dbraw/zinc/42/95/16/555429516.db2.gz MUGHKRCVPQXTBS-DEOSSOPVSA-N 1 0 466.630 4.400 40 0 JIABRO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499305 555430448 /nfs/dbraw/zinc/43/04/48/555430448.db2.gz BPUVHDYMFIXGEP-LADGPHEKSA-N 1 0 464.614 4.288 40 0 JIABRO CCC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499540 555432561 /nfs/dbraw/zinc/43/25/61/555432561.db2.gz BGUHOLRVLCTSCK-DEOSSOPVSA-N 1 0 466.630 4.454 40 0 JIABRO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501167 555448087 /nfs/dbraw/zinc/44/80/87/555448087.db2.gz MTRVWGBLCDBVGB-UPVQGACJSA-N 1 0 464.614 4.288 40 0 JIABRO C[C@H](C(=O)NCCC[NH+]1CCCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000013646926 555551387 /nfs/dbraw/zinc/55/13/87/555551387.db2.gz NPPZESPZWOESON-OAQYLSRUSA-N 1 0 473.639 4.016 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCC2)c2cccc(C(F)(F)F)c2)cc1 ZINC000013649804 555554119 /nfs/dbraw/zinc/55/41/19/555554119.db2.gz JACLHUXAWRKTIS-UHFFFAOYSA-N 1 0 497.583 4.201 40 0 JIABRO CCOC(=O)c1ccccc1NC(=O)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020241821 555737621 /nfs/dbraw/zinc/73/76/21/555737621.db2.gz XBRKPLDXIHRGOH-UHFFFAOYSA-N 1 0 457.574 4.433 40 0 JIABRO Clc1ccccc1COc1ccc(Br)cc1C[NH2+]CCCN1CCOCC1 ZINC000022074064 555870530 /nfs/dbraw/zinc/87/05/30/555870530.db2.gz KSMFUSXXCKIKMA-UHFFFAOYSA-N 1 0 453.808 4.493 40 0 JIABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CSc2ccccc2)on1)NCc1ccc2c(c1)OCO2 ZINC000015673518 555932595 /nfs/dbraw/zinc/93/25/95/555932595.db2.gz USJXNOSLZZKVGR-PMACEKPBSA-N 1 0 479.602 4.170 40 0 biogenic,in-vitro JIABRO COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CC[NH+](C3CCCCC3)CC2)cc1OC ZINC000022928584 555979435 /nfs/dbraw/zinc/97/94/35/555979435.db2.gz QEGFCZLULISQSO-VWLOTQADSA-N 1 0 468.646 4.235 40 0 JIABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000032462034 556435712 /nfs/dbraw/zinc/43/57/12/556435712.db2.gz USUUKHSMZFCWNG-UHFFFAOYSA-N 1 0 476.042 4.040 40 0 JIABRO Cc1ccc(C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4cccc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000064198080 569616407 /nfs/dbraw/zinc/61/64/07/569616407.db2.gz XBZFWBUPXLINMY-NKHHQPSRSA-N 1 0 477.564 4.318 40 0 JIABRO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000034896297 569669591 /nfs/dbraw/zinc/66/95/91/569669591.db2.gz SWIKMMFFIIJRSK-PLOUGOBLSA-N 1 0 470.356 4.041 40 0 JIABRO C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)CC1 ZINC000035085340 569674495 /nfs/dbraw/zinc/67/44/95/569674495.db2.gz KSYZHLKABGWLGI-UHFFFAOYSA-N 1 0 454.983 4.479 40 0 JIABRO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035843341 569714403 /nfs/dbraw/zinc/71/44/03/569714403.db2.gz DSURUBCWJNTTIP-PLOUGOBLSA-N 1 0 470.356 4.041 40 0 JIABRO O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039744710 569811246 /nfs/dbraw/zinc/81/12/46/569811246.db2.gz RAHSCLNKZFLXCN-NRFANRHFSA-N 1 0 455.986 4.100 40 0 JIABRO Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(C)(=O)=O ZINC000044874496 569839701 /nfs/dbraw/zinc/83/97/01/569839701.db2.gz RZGNYVQRYZTTHH-IBGZPJMESA-N 1 0 478.058 4.105 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)c2ccccc2)cc1 ZINC000224595763 569949938 /nfs/dbraw/zinc/94/99/38/569949938.db2.gz DYELPKHRAORPLC-UHFFFAOYSA-N 1 0 477.630 4.103 40 0 JIABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCC2)c1)c1ccccc1Oc1ccccc1 ZINC000224620368 569951121 /nfs/dbraw/zinc/95/11/21/569951121.db2.gz YCNJPDTWJVENQF-UHFFFAOYSA-N 1 0 493.629 4.157 40 0 JIABRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O ZINC000224632116 569951560 /nfs/dbraw/zinc/95/15/60/569951560.db2.gz VPTWTTPTPDSYES-QHCPKHFHSA-N 1 0 478.058 4.105 40 0 JIABRO CS(=O)(=O)N(CCCC(=O)NCc1ccccc1C[NH+]1CCCC1)c1cc(Cl)ccc1Cl ZINC000224779213 569957247 /nfs/dbraw/zinc/95/72/47/569957247.db2.gz PCEFERUMPADGGI-UHFFFAOYSA-N 1 0 498.476 4.452 40 0 JIABRO Cc1ccccc1N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)S(=O)(=O)c1ccccc1 ZINC000224808303 569958515 /nfs/dbraw/zinc/95/85/15/569958515.db2.gz MFXWVIOFYXWIOU-UHFFFAOYSA-N 1 0 491.657 4.493 40 0 JIABRO Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000224923983 569963549 /nfs/dbraw/zinc/96/35/49/569963549.db2.gz FYXAXFXGTIWEMC-BWAHOGKJSA-N 1 0 459.546 4.471 40 0 JIABRO Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000225128149 569976948 /nfs/dbraw/zinc/97/69/48/569976948.db2.gz GBKHMMJHUWJYRO-BWAHOGKJSA-N 1 0 459.615 4.392 40 0 JIABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[N@@H+]4CCC[C@@H](C)C4)cc3)CCOCC2)cc1 ZINC000225584238 570007530 /nfs/dbraw/zinc/00/75/30/570007530.db2.gz OCDKPAPOHBHVNT-OAQYLSRUSA-N 1 0 452.595 4.493 40 0 JIABRO O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cc[nH+]cc1)Nc1ccc(F)cc1 ZINC000225585842 570007643 /nfs/dbraw/zinc/00/76/43/570007643.db2.gz LCBLCPKQRWJKBR-LOSJGSFVSA-N 1 0 486.576 4.408 40 0 JIABRO COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cc[nH+]cc1 ZINC000225661772 570013200 /nfs/dbraw/zinc/01/32/00/570013200.db2.gz GPIJYBDGLOVHRJ-CLJLJLNGSA-N 1 0 498.612 4.277 40 0 JIABRO Brc1ccc(Nc2ncnc3c2cnn3C2CC[NH2+]CC2)c(Br)c1 ZINC000228935204 570040419 /nfs/dbraw/zinc/04/04/19/570040419.db2.gz LDBCQBQLSIWWSI-UHFFFAOYSA-N 1 0 452.154 4.019 40 0 JIABRO CC(C)C[C@@H](C(=O)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@H]34)[C@H]21)N1Cc2ccccc2C1=O ZINC000257198498 570107222 /nfs/dbraw/zinc/10/72/22/570107222.db2.gz AQAZCFGOAGWBNN-SZIGWMETSA-N 1 0 461.650 4.479 40 0 JIABRO c1ccc(C[N@H+]2CCN(Cc3cccc(OC[C@H]4CCCO4)c3)C[C@H](Cc3cnccn3)C2)cc1 ZINC000257199609 570107521 /nfs/dbraw/zinc/10/75/21/570107521.db2.gz AACKYYNJYZANMO-GGXMVOPNSA-N 1 0 472.633 4.211 40 0 JIABRO c1ccc(C[N@H+]2CCN(Cc3cccc(OC[C@@H]4CCCO4)c3)C[C@@H](Cc3cnccn3)C2)cc1 ZINC000257199612 570107546 /nfs/dbraw/zinc/10/75/46/570107546.db2.gz AACKYYNJYZANMO-WNJJXGMVSA-N 1 0 472.633 4.211 40 0 JIABRO C[NH+](C)Cc1cn(CCC(=O)N2CCC[C@H]2c2nc(Cc3ccc(F)cc3)n[nH]2)c2ccccc12 ZINC000257204647 570109271 /nfs/dbraw/zinc/10/92/71/570109271.db2.gz AVSOCZIWEDJEGQ-DEOSSOPVSA-N 1 0 474.584 4.305 40 0 JIABRO CC(=O)N1CCN([C@H]2CC[N@H+](Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC[C@@H]2O)CC1 ZINC000257209530 570110805 /nfs/dbraw/zinc/11/08/05/570110805.db2.gz BQTKTHAFFKVPNU-NSOVKSMOSA-N 1 0 493.692 4.053 40 0 JIABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@@H]1c1ccccc1)c1ccc(F)cc1 ZINC000409055134 570111361 /nfs/dbraw/zinc/11/13/61/570111361.db2.gz CUJAAFULGTXQIB-VNILXRMASA-O 1 0 457.312 4.149 40 0 JIABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409055103 570111376 /nfs/dbraw/zinc/11/13/76/570111376.db2.gz JUDIJXJSLCPUSF-GXTRAYHQSA-O 1 0 462.957 4.063 40 0 JIABRO Cc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409055850 570111673 /nfs/dbraw/zinc/11/16/73/570111673.db2.gz LDLWTTSSDWZJBT-MBVXVFGZSA-O 1 0 471.339 4.457 40 0 JIABRO Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409057493 570112397 /nfs/dbraw/zinc/11/23/97/570112397.db2.gz GQWUYUCPKBCPJY-MYPDDRRYSA-O 1 0 453.349 4.318 40 0 JIABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409057609 570112592 /nfs/dbraw/zinc/11/25/92/570112592.db2.gz HOQAOZVNXLZYFQ-NGTVUAHZSA-O 1 0 469.348 4.018 40 0 JIABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409058617 570113047 /nfs/dbraw/zinc/11/30/47/570113047.db2.gz UAGVGJPOOZJILN-RRPNLBNLSA-O 1 0 469.609 4.166 40 0 JIABRO Cc1cc(C)n(-c2cccc(C(=O)N3CC[N@@H+](C)C[C@@H](Cc4ccc5ncccc5c4)C3)c2)n1 ZINC000257218688 570113696 /nfs/dbraw/zinc/11/36/96/570113696.db2.gz DECYDKBYERJKSO-HSZRJFAPSA-N 1 0 453.590 4.284 40 0 JIABRO Cc1ccccc1/C=[N+]1\NC(=O)[C@H](NC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000409060322 570113812 /nfs/dbraw/zinc/11/38/12/570113812.db2.gz PUAMUUVCVRRRSG-VTPLCQIWSA-O 1 0 453.349 4.318 40 0 JIABRO COc1cccc([C@@H]2OCC[C@@]3(NC(C)=O)[C@H]2C[C@@H]2C[C@H]3[C@@H](C)[NH2+]C2(C)C)c1OC(F)F ZINC000257220004 570114188 /nfs/dbraw/zinc/11/41/88/570114188.db2.gz DJDZAIKLCNFUQC-XVEDBVTESA-N 1 0 452.542 4.046 40 0 JIABRO Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000409062066 570114796 /nfs/dbraw/zinc/11/47/96/570114796.db2.gz MTBNPLJRWPWGPD-MYPDDRRYSA-O 1 0 497.800 4.427 40 0 JIABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409064262 570115740 /nfs/dbraw/zinc/11/57/40/570115740.db2.gz BWMCYFQQAURLFJ-GXTRAYHQSA-O 1 0 462.957 4.063 40 0 JIABRO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@@H+]2CC(=O)Nc2ccc(N3CCCC3)cc2)c1 ZINC000257233149 570117917 /nfs/dbraw/zinc/11/79/17/570117917.db2.gz GOAJVGSASQLNNV-ZEZDXWPOSA-N 1 0 490.648 4.498 40 0 JIABRO CN(C)C(=O)c1sc2nc([C@@H]3CCCCN3C(=O)CCC[NH+]3CCCCCC3)ccc2c1N ZINC000257266045 570128387 /nfs/dbraw/zinc/12/83/87/570128387.db2.gz MBILINPKRHLSTL-FQEVSTJZSA-N 1 0 471.671 4.290 40 0 JIABRO Cc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3C(=O)c2cccc(Cn3ccnc3)c2)c1 ZINC000257283570 570133735 /nfs/dbraw/zinc/13/37/35/570133735.db2.gz OYWJFOSFVYXUDQ-IZZNHLLZSA-N 1 0 456.590 4.426 40 0 JIABRO C[N@@H+]1CCCCC[C@@H]2N(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)[C@H](Cc3ccccc3)C[C@@]21C ZINC000257284849 570134104 /nfs/dbraw/zinc/13/41/04/570134104.db2.gz PEODKLIYELUAPZ-NYULUDCUSA-N 1 0 494.680 4.108 40 0 JIABRO COc1ccc(C[N@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3ccc(F)cc3)CC[C@H]2NC(=O)OC(C)(C)C)cc1 ZINC000257323373 570145533 /nfs/dbraw/zinc/14/55/33/570145533.db2.gz WJXDOGNWFPEQSK-LWSSLDFYSA-N 1 0 474.573 4.130 40 0 JIABRO Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@]2(CN(c3cccc(F)c3)C(=O)O2)CC1 ZINC000257325585 570146083 /nfs/dbraw/zinc/14/60/83/570146083.db2.gz WTPWECTWZPDSDK-AREMUKBSSA-N 1 0 462.525 4.401 40 0 JIABRO O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2ccc3ccncc3c2)CC1 ZINC000257339124 570150073 /nfs/dbraw/zinc/15/00/73/570150073.db2.gz ZAHFECNURGDODY-QHCPKHFHSA-N 1 0 473.617 4.431 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2Cl)cc(-c2ccccn2)n1 ZINC000328995307 570180905 /nfs/dbraw/zinc/18/09/05/570180905.db2.gz JIDLJGOEJBMBLQ-UHFFFAOYSA-N 1 0 450.896 4.162 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(-c2ccccn2)n1 ZINC000329064218 570183558 /nfs/dbraw/zinc/18/35/58/570183558.db2.gz XHVOTEOGOOXNNX-UHFFFAOYSA-N 1 0 495.347 4.271 40 0 JIABRO Cn1cc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)c(NC(=O)c5ccc(F)cc5)ccc43)C2)c2ccccc21 ZINC000003842057 194363878 /nfs/dbraw/zinc/36/38/78/194363878.db2.gz VZFHNQKMAPGHFW-AZUAARDMSA-N 1 0 470.548 4.351 40 0 biogenic,in-vitro JIABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=S)Nc3ccc(OC)cc3OC)cc2c1 ZINC000006135009 194413596 /nfs/dbraw/zinc/41/35/96/194413596.db2.gz MUHMSRHRHCMSTJ-UHFFFAOYSA-N 1 0 482.650 4.258 40 0 JIABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000012707802 195093446 /nfs/dbraw/zinc/09/34/46/195093446.db2.gz QXTJEGCCOUXMCX-NRFANRHFSA-N 1 0 452.530 4.194 40 0 JIABRO Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccccc1C[NH+]1CCCCC1)S(C)(=O)=O ZINC000224825136 195462343 /nfs/dbraw/zinc/46/23/43/195462343.db2.gz MPFZVBSXVMZDID-IBGZPJMESA-N 1 0 478.058 4.105 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccc(C)cc1 ZINC000006078208 520597203 /nfs/dbraw/zinc/59/72/03/520597203.db2.gz UICYPCYPTVEBRX-UHFFFAOYSA-N 1 0 480.634 4.496 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000006193137 520621755 /nfs/dbraw/zinc/62/17/55/520621755.db2.gz ASUWKLKPDHJDHT-UHFFFAOYSA-N 1 0 458.672 4.278 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000006078330 520646384 /nfs/dbraw/zinc/64/63/84/520646384.db2.gz XGQYODWLJMUCIY-UHFFFAOYSA-N 1 0 452.624 4.386 40 0 JIABRO CCOc1ccc(NC(=S)N(CC[NH+](CC)CC)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 ZINC000006078334 521123325 /nfs/dbraw/zinc/12/33/25/521123325.db2.gz NMMHVOUQXMHXKX-UHFFFAOYSA-N 1 0 482.650 4.476 40 0 JIABRO CN(Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2ccc(-c3ccccc3)cc2)nn1)Cc1ccccc1 ZINC000005412523 523491304 /nfs/dbraw/zinc/49/13/04/523491304.db2.gz JHURESLPOMSANG-VZNYXHRGSA-N 1 0 495.627 4.074 40 0 biogenic,in-vitro JIABRO Cc1cc(CNC(=O)[C@@H]2Cc3cn(Cc4cc(C)on4)c4cccc(c34)[C@H](CC(C)C)[NH2+]2)no1 ZINC000049171945 524741653 /nfs/dbraw/zinc/74/16/53/524741653.db2.gz CYCOLVGEGVBXLH-GOTSBHOMSA-N 1 0 461.566 4.200 40 0 biogenic,in-vitro JIABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCC(C)CC3)c(Cl)c2)cc1 ZINC000044901321 525596450 /nfs/dbraw/zinc/59/64/50/525596450.db2.gz QOYOLFCOANTWBK-UHFFFAOYSA-N 1 0 464.031 4.301 40 0 JIABRO O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044873548 526704155 /nfs/dbraw/zinc/70/41/55/526704155.db2.gz ROFFARSZHAECNV-UHFFFAOYSA-N 1 0 495.620 4.323 40 0 JIABRO COC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C ZINC000005084779 554486618 /nfs/dbraw/zinc/48/66/18/554486618.db2.gz HYLBJCWJBAFCRX-DQEYMECFSA-N 1 0 476.642 4.353 40 0 JIABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498541 555421502 /nfs/dbraw/zinc/42/15/02/555421502.db2.gz YKUFYAJXDLKIAY-UPVQGACJSA-N 1 0 464.614 4.144 40 0 JIABRO Cc1cc2cc(C[N@@H+]([C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)c(=O)[nH]c2cc1C ZINC000013498906 555426014 /nfs/dbraw/zinc/42/60/14/555426014.db2.gz QVAWYUOUSRCYRJ-UKILVPOCSA-N 1 0 478.641 4.452 40 0 JIABRO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499500 555432147 /nfs/dbraw/zinc/43/21/47/555432147.db2.gz FDPXDOFONXNJIV-DEOSSOPVSA-N 1 0 494.640 4.371 40 0 JIABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)C1 ZINC000020037283 555611408 /nfs/dbraw/zinc/61/14/08/555611408.db2.gz SNWYCOAGOGQNSN-FQEVSTJZSA-N 1 0 455.624 4.345 40 0 JIABRO CS(=O)(=O)N(Cc1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1)c1cccc(Cl)c1 ZINC000010111287 555622425 /nfs/dbraw/zinc/62/24/25/555622425.db2.gz YEUXIMSOYLYTCC-UHFFFAOYSA-N 1 0 478.058 4.302 40 0 JIABRO CCCN(CCC)C(=O)[C@@H](Cc1ccc(OCC[NH+](CC)CC)cc1)NC(=O)c1ccccc1 ZINC000013907153 555645809 /nfs/dbraw/zinc/64/58/09/555645809.db2.gz FDBWMYOFXWMGEY-AREMUKBSSA-N 1 0 467.654 4.397 40 0 world JIABRO COc1cc(C[N@@H+]2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc(OC)c1OC ZINC000020228315 555718696 /nfs/dbraw/zinc/71/86/96/555718696.db2.gz GPZAGPUOXJFEME-DEOSSOPVSA-N 1 0 466.622 4.406 40 0 JIABRO COc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108161 555875298 /nfs/dbraw/zinc/87/52/98/555875298.db2.gz IXHVZHCRVMUNAT-UHFFFAOYSA-N 1 0 459.594 4.473 40 0 JIABRO Fc1ccc(Cn2nnnc2[C@@H](c2ccc(Cl)cc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000022929310 555981322 /nfs/dbraw/zinc/98/13/22/555981322.db2.gz JLHPYDPQIIPMPW-HSZRJFAPSA-N 1 0 454.981 4.164 40 0 JIABRO C[C@H](O)C[NH2+]CCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000023469528 556073591 /nfs/dbraw/zinc/07/35/91/556073591.db2.gz XVGCHOGQOGQIAQ-ZDUSSCGKSA-N 1 0 462.215 4.395 40 0 JIABRO O[C@H](COc1ccc(Br)cc1)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000024363914 556129854 /nfs/dbraw/zinc/12/98/54/556129854.db2.gz ACRIRRBCJJVKKW-SFHVURJKSA-N 1 0 459.306 4.030 40 0 JIABRO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)cc2)cc1 ZINC000030556405 556367072 /nfs/dbraw/zinc/36/70/72/556367072.db2.gz HQGJTNXTDUYIJT-UHFFFAOYSA-N 1 0 477.630 4.346 40 0 JIABRO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033936973 569638183 /nfs/dbraw/zinc/63/81/83/569638183.db2.gz LQHDKOXUVPPQMJ-VWNXMTODSA-N 1 0 464.614 4.288 40 0 JIABRO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000033937308 569638921 /nfs/dbraw/zinc/63/89/21/569638921.db2.gz RDPUMDNEYJVAKA-ISKFKSNPSA-N 1 0 464.614 4.288 40 0 JIABRO CC(C)Oc1ccc(NC(=O)c2ccc3nnc([C@H]4C[N@H+](Cc5ccccc5)CCN4C)n3c2)cc1 ZINC000096156652 569736902 /nfs/dbraw/zinc/73/69/02/569736902.db2.gz LZAJZMDTFZKJMD-RUZDIDTESA-N 1 0 484.604 4.258 40 0 JIABRO Cc1ccc(Cl)cc1N(CCCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(C)(=O)=O ZINC000044874515 569839648 /nfs/dbraw/zinc/83/96/48/569839648.db2.gz FBMVVXJZADFVPT-UHFFFAOYSA-N 1 0 492.085 4.497 40 0 JIABRO Cc1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000044874431 569839707 /nfs/dbraw/zinc/83/97/07/569839707.db2.gz USUKVPBRCNQDAQ-UHFFFAOYSA-N 1 0 469.651 4.086 40 0 JIABRO CCOC[C@@]1(C[NH3+])[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218240557 569883171 /nfs/dbraw/zinc/88/31/71/569883171.db2.gz IFXFCJYVWYTJQT-FHWLQOOXSA-N 1 0 458.805 4.024 40 0 JIABRO COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)o1 ZINC000223252059 569904944 /nfs/dbraw/zinc/90/49/44/569904944.db2.gz LNTQHZHDWVJHAV-GOTSBHOMSA-N 1 0 464.591 4.052 40 0 JIABRO CN(c1cccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c1)S(=O)(=O)c1ccccc1 ZINC000224514329 569946919 /nfs/dbraw/zinc/94/69/19/569946919.db2.gz WHRHRRAZIINMBI-UHFFFAOYSA-N 1 0 463.603 4.038 40 0 JIABRO O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000224603483 569950256 /nfs/dbraw/zinc/95/02/56/569950256.db2.gz ORRNGELJQYZDBZ-UHFFFAOYSA-N 1 0 498.048 4.448 40 0 JIABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)cc2)cc1 ZINC000224607532 569950500 /nfs/dbraw/zinc/95/05/00/569950500.db2.gz CNIMHCFEJCKYGM-UHFFFAOYSA-N 1 0 463.603 4.322 40 0 JIABRO Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)c2)cc1 ZINC000224635087 569951730 /nfs/dbraw/zinc/95/17/30/569951730.db2.gz KKNZQQKWRAGWFQ-UHFFFAOYSA-N 1 0 477.630 4.346 40 0 JIABRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000224677493 569953265 /nfs/dbraw/zinc/95/32/65/569953265.db2.gz JEZALAFJSVGGAO-QHCPKHFHSA-N 1 0 478.058 4.187 40 0 JIABRO CC(C)n1c2ccc(S(=O)(=O)NCc3cccc(C[NH+]4CCCCC4)c3)cc2sc1=O ZINC000224705302 569954333 /nfs/dbraw/zinc/95/43/33/569954333.db2.gz PRJSZXRGJVGGQK-UHFFFAOYSA-N 1 0 459.637 4.108 40 0 JIABRO Cc1cc(C)cc(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(=O)(=O)c2ccccc2)c1 ZINC000224759685 569956365 /nfs/dbraw/zinc/95/63/65/569956365.db2.gz XJZIPXXXXKMPSZ-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO Cc1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCCC2)S(=O)(=O)c2ccccc2)cc1 ZINC000224808440 569958468 /nfs/dbraw/zinc/95/84/68/569958468.db2.gz KWIYXUGUFMMCHW-UHFFFAOYSA-N 1 0 491.657 4.493 40 0 JIABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1ccc(Cl)cc1Cl ZINC000224820552 569959135 /nfs/dbraw/zinc/95/91/35/569959135.db2.gz ISVXEQFCCGELCR-UHFFFAOYSA-N 1 0 484.449 4.062 40 0 JIABRO Cc1ccc(N(CCCC(=O)NCc2ccccc2C[NH+]2CCCCC2)S(C)(=O)=O)cc1C ZINC000224825410 569959350 /nfs/dbraw/zinc/95/93/50/569959350.db2.gz UETXWCVMVMKMDH-UHFFFAOYSA-N 1 0 471.667 4.152 40 0 JIABRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cc(C)cc(C)c1)S(C)(=O)=O ZINC000224844868 569960048 /nfs/dbraw/zinc/96/00/48/569960048.db2.gz AUJCMZNSZSWFDW-RUZDIDTESA-N 1 0 471.667 4.150 40 0 JIABRO C[C@H]1CCC[N@H+](CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)C1 ZINC000225806782 570022821 /nfs/dbraw/zinc/02/28/21/570022821.db2.gz JDSUTDQVKIIQSB-KRWDZBQOSA-N 1 0 494.082 4.165 40 0 JIABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])[C@@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000242498492 570053866 /nfs/dbraw/zinc/05/38/66/570053866.db2.gz HIAINZJTIBWGDO-WAOWUJCRSA-N 1 0 471.406 4.155 40 0 JIABRO COC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000408921110 570077224 /nfs/dbraw/zinc/07/72/24/570077224.db2.gz SLYAYDQFCQRSES-UHFFFAOYSA-N 1 0 457.574 4.352 40 0 JIABRO Cc1cccnc1C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)C1 ZINC000257201208 570108120 /nfs/dbraw/zinc/10/81/20/570108120.db2.gz AGTMURTWGWNZIT-AREMUKBSSA-N 1 0 472.029 4.262 40 0 JIABRO Cn1ccnc1COc1ccc(C[N@H+](CCCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 ZINC000257203034 570108737 /nfs/dbraw/zinc/10/87/37/570108737.db2.gz AOIXWUKLDYWKSI-DEOSSOPVSA-N 1 0 498.627 4.353 40 0 JIABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409055790 570111631 /nfs/dbraw/zinc/11/16/31/570111631.db2.gz QCINMAACUMBHNK-MYPDDRRYSA-O 1 0 469.348 4.018 40 0 JIABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409056374 570111955 /nfs/dbraw/zinc/11/19/55/570111955.db2.gz QXUQATNOTZHOCD-ATQAMDNPSA-O 1 0 476.984 4.488 40 0 JIABRO COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1OC ZINC000409059419 570113420 /nfs/dbraw/zinc/11/34/20/570113420.db2.gz NBSXUFANZZXIIR-QEBPDZNZSA-O 1 0 499.374 4.027 40 0 JIABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 ZINC000409060606 570113963 /nfs/dbraw/zinc/11/39/63/570113963.db2.gz VHLAEMKLROJIKR-SHWDWQDGSA-O 1 0 476.984 4.488 40 0 JIABRO C[NH+](C)CCOc1cccc(C(=O)N2[C@H](c3ccccc3F)C[C@]3(C)NC(=O)CCCC[C@H]23)c1 ZINC000257221656 570114509 /nfs/dbraw/zinc/11/45/09/570114509.db2.gz DQAFORAQGHFTDB-DPZBCOQUSA-N 1 0 467.585 4.171 40 0 JIABRO COc1cccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000409062652 570115060 /nfs/dbraw/zinc/11/50/60/570115060.db2.gz YJCWNOZUPLULCP-VTPLCQIWSA-O 1 0 469.348 4.018 40 0 JIABRO CCCn1cc(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)cn1 ZINC000257227383 570116320 /nfs/dbraw/zinc/11/63/20/570116320.db2.gz FPAXAFWDFFEXKC-AREMUKBSSA-N 1 0 489.060 4.165 40 0 JIABRO COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)CN(C)Cc3ccccc3F)C2)o1 ZINC000257249144 570122945 /nfs/dbraw/zinc/12/29/45/570122945.db2.gz JGZSXBSTUHGWMI-NRFANRHFSA-N 1 0 451.542 4.251 40 0 JIABRO C[C@]12C[C@@H](Cc3ccccc3)[N@H+](CC(=O)Nc3cccc(C(F)(F)F)c3)[C@H]1CCCC(=O)N2 ZINC000257256261 570125133 /nfs/dbraw/zinc/12/51/33/570125133.db2.gz KKSIUIOEVVNTOH-DPLHUUCSSA-N 1 0 459.512 4.388 40 0 JIABRO O=C(C[NH+]1CCC(Cc2ccccc2)CC1)N1CCC[C@@]2(CN(c3ccccc3)C(=O)O2)CC1 ZINC000257264685 570127733 /nfs/dbraw/zinc/12/77/33/570127733.db2.gz LVPYPDCHCQHKAX-NDEPHWFRSA-N 1 0 461.606 4.349 40 0 JIABRO Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3cnn([C@@H]4CC[N@@H+](C(C)C)C4)c3)CC2)n1 ZINC000257273342 570130619 /nfs/dbraw/zinc/13/06/19/570130619.db2.gz NGDYXJISICWAJK-HSZRJFAPSA-N 1 0 474.609 4.449 40 0 JIABRO COc1ccc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)cc1O ZINC000257276077 570131427 /nfs/dbraw/zinc/13/14/27/570131427.db2.gz NSGLEGGWJKKUIO-AREMUKBSSA-N 1 0 489.012 4.107 40 0 JIABRO Cc1nc(-c2cccc(NC(=O)CN3CC[C@@]4(CCC[N@@H+]4Cc4ccccc4)[C@@H](O)C3)c2)cs1 ZINC000257301266 570138897 /nfs/dbraw/zinc/13/88/97/570138897.db2.gz RXSAAUOINYPFDQ-BDYUSTAISA-N 1 0 476.646 4.158 40 0 JIABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2cc(F)cc(F)c2)C1 ZINC000257318133 570143942 /nfs/dbraw/zinc/14/39/42/570143942.db2.gz VMPUDCONBFZMFL-JWQCQUIFSA-N 1 0 452.501 4.349 40 0 JIABRO O=C(C1CC[NH+](Cc2ccc(F)cc2)CC1)N1CC[C@@]2(C1)CN(c1cccc(Cl)c1)C(=O)O2 ZINC000257342513 570151096 /nfs/dbraw/zinc/15/10/96/570151096.db2.gz ZPACQDOTYVRRNU-RUZDIDTESA-N 1 0 471.960 4.319 40 0 JIABRO Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccccc1C[NH+]1CCCCC1)S(C)(=O)=O ZINC000260897506 570162461 /nfs/dbraw/zinc/16/24/61/570162461.db2.gz MPFZVBSXVMZDID-LJQANCHMSA-N 1 0 478.058 4.105 40 0 JIABRO C[NH+](C)CCNc1nc(Nc2c(F)ccc(F)c2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329022996 570182033 /nfs/dbraw/zinc/18/20/33/570182033.db2.gz OPZHUSJWFXQKMG-UHFFFAOYSA-N 1 0 471.405 4.020 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccncc2)n1 ZINC000329041968 570182730 /nfs/dbraw/zinc/18/27/30/570182730.db2.gz SLSCRSVBHBDHHR-UHFFFAOYSA-N 1 0 466.895 4.042 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(O)cc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329064718 570183568 /nfs/dbraw/zinc/18/35/68/570183568.db2.gz XMNOYABHPVRWLZ-UHFFFAOYSA-N 1 0 481.906 4.352 40 0 JIABRO COc1ccc(-c2cc([C@H]3C[N@@H+]4CC[C@H]3C[C@@H]4COC(=O)NC3CCCCC3)n(C)n2)cc1 ZINC000008635280 123058661 /nfs/dbraw/zinc/05/86/61/123058661.db2.gz DUOXFFXFQDCIBD-WPYKKVEZSA-N 1 0 452.599 4.332 40 0 biogenic,in-vitro JIABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374560 194109208 /nfs/dbraw/zinc/10/92/08/194109208.db2.gz KXUDAFRBNBLDIR-QHCPKHFHSA-N 1 0 490.589 4.380 40 0 JIABRO CO[C@H]1O[C@@H](COCc2ccccc2)[C@@H]([NH3+])[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000004758310 194395010 /nfs/dbraw/zinc/39/50/10/194395010.db2.gz WEEZXTYSZCCMIM-PKLSKMGNSA-N 1 0 463.574 4.073 40 0 JIABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012709846 195094304 /nfs/dbraw/zinc/09/43/04/195094304.db2.gz KDARYAOPZAQNNU-OAQYLSRUSA-N 1 0 494.592 4.072 40 0 JIABRO CCC(=O)N[C@H]1C[N@H+](Cc2c(C)nn(C(C)C)c2C)C[C@@H]1c1cn(C)c2ccc(OC)cc12 ZINC000057773980 195360032 /nfs/dbraw/zinc/36/00/32/195360032.db2.gz GYQAYPZPFGWBRD-RPWUZVMVSA-N 1 0 451.615 4.075 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000006193216 520621457 /nfs/dbraw/zinc/62/14/57/520621457.db2.gz AXGWFDCQLYCDEF-UHFFFAOYSA-N 1 0 466.651 4.145 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCc1ccccc1 ZINC000006193421 520646167 /nfs/dbraw/zinc/64/61/67/520646167.db2.gz ZXTRMWTVNKBNCG-UHFFFAOYSA-N 1 0 464.679 4.406 40 0 JIABRO CCc1ccccc1NC(=S)N(CCC[NH+](C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000006135454 521909192 /nfs/dbraw/zinc/90/91/92/521909192.db2.gz QJAKODVYYJGMOQ-UHFFFAOYSA-N 1 0 480.634 4.012 40 0 JIABRO Cc1ccc(C)c(N(CCCC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(C)(=O)=O)c1 ZINC000044874735 524117556 /nfs/dbraw/zinc/11/75/56/524117556.db2.gz YTBFIHRSPXDQOA-UHFFFAOYSA-N 1 0 471.667 4.152 40 0 JIABRO COc1ccccc1CNC(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CSc2ccccc2)on1 ZINC000012481956 524466078 /nfs/dbraw/zinc/46/60/78/524466078.db2.gz YOZLBCVTEDMYRA-FPOVZHCZSA-N 1 0 465.619 4.450 40 0 biogenic,in-vitro JIABRO CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000044857353 525158350 /nfs/dbraw/zinc/15/83/50/525158350.db2.gz LLRFSNLTNUDZAF-UHFFFAOYSA-N 1 0 477.630 4.179 40 0 JIABRO c1coc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4[NH2+]Cc3ccc(-c4ccccc4)cc3)n2)c1 ZINC000005433939 526560490 /nfs/dbraw/zinc/56/04/90/526560490.db2.gz RIDWUXPTIWITDK-IHBRBHLJSA-N 1 0 454.530 4.140 40 0 biogenic,in-vitro JIABRO O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044873462 526704928 /nfs/dbraw/zinc/70/49/28/526704928.db2.gz GDWYAMJLNFFROA-UHFFFAOYSA-N 1 0 477.630 4.184 40 0 JIABRO O=C1[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000014943735 527112900 /nfs/dbraw/zinc/11/29/00/527112900.db2.gz FLEJDNAIIQAFEC-IKOOFXLXSA-N 1 0 497.982 4.366 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)Nc3cccc(OC)c3)cc2c1 ZINC000000928167 553865943 /nfs/dbraw/zinc/86/59/43/553865943.db2.gz FIGGIRRIOKIKGI-UHFFFAOYSA-N 1 0 480.634 4.230 40 0 JIABRO COc1cc2cc(CN(CCC[NH+](C)C)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC ZINC000006245244 554521708 /nfs/dbraw/zinc/52/17/08/554521708.db2.gz QJCSPXHZSSUNMC-UHFFFAOYSA-N 1 0 468.623 4.004 40 0 JIABRO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495002 555406781 /nfs/dbraw/zinc/40/67/81/555406781.db2.gz LLKUXIIFVDUPNR-ZCYQVOJMSA-N 1 0 490.583 4.295 40 0 JIABRO COc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)cc2c1 ZINC000013498682 555423333 /nfs/dbraw/zinc/42/33/33/555423333.db2.gz VNWJWGYDVUSVOD-DEOSSOPVSA-N 1 0 476.581 4.306 40 0 JIABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013498715 555423786 /nfs/dbraw/zinc/42/37/86/555423786.db2.gz JMIVVHXXIZMIFS-GMAHTHKFSA-N 1 0 482.629 4.047 40 0 JIABRO COc1ccc2cc(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498723 555423895 /nfs/dbraw/zinc/42/38/95/555423895.db2.gz ZBFSQKYNNKNOPS-VWNXMTODSA-N 1 0 480.613 4.017 40 0 JIABRO O=C(C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc(N2CCCC2)cc1 ZINC000013561722 555494847 /nfs/dbraw/zinc/49/48/47/555494847.db2.gz YCCUUSCJIDQDJG-UHFFFAOYSA-N 1 0 472.515 4.326 40 0 JIABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCCCC3)ccc2C)cc1C ZINC000013646191 555550492 /nfs/dbraw/zinc/55/04/92/555550492.db2.gz PYYCDMPHOZSRPU-UHFFFAOYSA-N 1 0 457.640 4.409 40 0 JIABRO Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCC(C)CC3)ccc2C)c1 ZINC000010112523 555625617 /nfs/dbraw/zinc/62/56/17/555625617.db2.gz SIZIYCMRIHKMCD-UHFFFAOYSA-N 1 0 457.640 4.264 40 0 JIABRO CCN(c1ccc(C(=O)NCCC[NH+]2CCCCC2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000010279773 555672031 /nfs/dbraw/zinc/67/20/31/555672031.db2.gz FTMAKAULKNYQGH-UHFFFAOYSA-N 1 0 475.680 4.230 40 0 JIABRO CC1CC[NH+](CCCNC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)CC1 ZINC000010540930 555724327 /nfs/dbraw/zinc/72/43/27/555724327.db2.gz RGGGQIFELGFXNO-UHFFFAOYSA-N 1 0 478.058 4.158 40 0 JIABRO CCOc1cc(C[NH2+]CCCSc2nnnn2C)cc(Br)c1OCc1ccccc1 ZINC000022109217 555876307 /nfs/dbraw/zinc/87/63/07/555876307.db2.gz KHPUGYNCQXQHCS-UHFFFAOYSA-N 1 0 492.443 4.222 40 0 JIABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CC2CCCCC2)on1)N1CCN(Cc2ccccc2)CC1 ZINC000015673669 555932966 /nfs/dbraw/zinc/93/29/66/555932966.db2.gz WVATWFNFEUOMKG-UIOOFZCWSA-N 1 0 478.681 4.300 40 0 biogenic,in-vitro JIABRO COc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCC(N)=O ZINC000016576117 556145004 /nfs/dbraw/zinc/14/50/04/556145004.db2.gz USGFACOZHHYGGR-QRYOHXEKSA-N 1 0 451.405 4.016 40 0 JIABRO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2ccc(Br)cc2)c1 ZINC000016681620 556151167 /nfs/dbraw/zinc/15/11/67/556151167.db2.gz JLIVDIWHTDEQTL-UHFFFAOYSA-N 1 0 460.372 4.020 40 0 JIABRO COc1cccc(N2CC[NH+](C[C@H](O)COc3cc4c(c5c3CCCC5)CCCC4)CC2)c1 ZINC000031949743 556411959 /nfs/dbraw/zinc/41/19/59/556411959.db2.gz LJXNGEBTXKCMAF-QHCPKHFHSA-N 1 0 450.623 4.015 40 0 JIABRO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc2nsnc2c1 ZINC000057314113 569596860 /nfs/dbraw/zinc/59/68/60/569596860.db2.gz METZJAAHSPBPQJ-UHFFFAOYSA-N 1 0 488.642 4.140 40 0 JIABRO CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@@H+]2[C@]2(c3ccccc3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000061958051 569609624 /nfs/dbraw/zinc/60/96/24/569609624.db2.gz NXEUHYNOOZVOSO-YXUAIILISA-N 1 0 493.563 4.100 40 0 JIABRO Cc1ccc(Cl)cc1N1CC[NH+](C[C@H]2C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@H](O)[C@@H]32)CC1 ZINC000061997553 569609812 /nfs/dbraw/zinc/60/98/12/569609812.db2.gz AQMMEIYJVYEMNA-RJTORSMMSA-N 1 0 459.030 4.055 40 0 JIABRO COc1cc2cc(CNc3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)c(=O)[nH]c2cc1OC ZINC000072336299 569703407 /nfs/dbraw/zinc/70/34/07/569703407.db2.gz NRLKNUNFVMBXBU-UHFFFAOYSA-N 1 0 484.600 4.480 40 0 JIABRO C[C@H]1C[C@H](C)C[NH+](CC(=O)NCCN2C(=O)S/C(=C/c3ccc(C(C)(C)C)cc3)C2=O)C1 ZINC000097993245 569748680 /nfs/dbraw/zinc/74/86/80/569748680.db2.gz YXJPCDWYTDRVLD-PMOZRXSBSA-N 1 0 457.640 4.115 40 0 JIABRO O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000038831752 569808528 /nfs/dbraw/zinc/80/85/28/569808528.db2.gz XFKQLOBLSHDMCS-UHFFFAOYSA-N 1 0 455.602 4.007 40 0 JIABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)c1 ZINC000039755668 569811405 /nfs/dbraw/zinc/81/14/05/569811405.db2.gz IQSREKMLFFWGNY-UHFFFAOYSA-N 1 0 469.651 4.410 40 0 JIABRO Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@H]2CCCCN(C(=O)/C=C/C[NH+](C)C)C2)ccn1 ZINC000210610771 569875975 /nfs/dbraw/zinc/87/59/75/569875975.db2.gz IOMMMLWIABWRKL-OEMHODTASA-N 1 0 495.027 4.317 40 0 JIABRO CCc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C[NH3+])NC(=O)OC(C)(C)C)cc1 ZINC000218669012 569883535 /nfs/dbraw/zinc/88/35/35/569883535.db2.gz GMTRVODRYXTSLQ-JTAQYXEDSA-N 1 0 465.015 4.064 40 0 JIABRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000224510931 569946777 /nfs/dbraw/zinc/94/67/77/569946777.db2.gz XLPICWYVPSSPQR-QFIPXVFZSA-N 1 0 478.058 4.105 40 0 JIABRO C[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000224529116 569947328 /nfs/dbraw/zinc/94/73/28/569947328.db2.gz AQZRAPXJQRJZOB-QGZVFWFLSA-N 1 0 498.476 4.450 40 0 JIABRO CCc1ccccc1N(CC(=O)NCc1cccc(C[NH+]2CCCC2)c1)S(=O)(=O)c1ccccc1 ZINC000224593390 569949847 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40 0 JIABRO Cc1c(C)n(C[C@H](O)C[N@@H+](C)Cc2ccc(OCCCN3CCCC3=O)cc2)c2ccccc12 ZINC000257298446 570137972 /nfs/dbraw/zinc/13/79/72/570137972.db2.gz RLQJJKQKDATDNZ-XMMPIXPASA-N 1 0 463.622 4.142 40 0 JIABRO CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)C2CC[NH+](C)CC2)CC[C@@H]1Oc1cccc(Cl)c1 ZINC000257300958 570138734 /nfs/dbraw/zinc/13/87/34/570138734.db2.gz RWJADYAVSUKZFG-OZXSUGGESA-N 1 0 498.067 4.326 40 0 JIABRO CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CC[NH+](Cc4cnc(NC)nc4)CC3)CO[C@H]21 ZINC000257301779 570138871 /nfs/dbraw/zinc/13/88/71/570138871.db2.gz RZWSOWQDTJQRQR-RBBKRZOGSA-N 1 0 452.599 4.448 40 0 JIABRO COc1ccc(Oc2cccc([C@H]3CN(C(=O)c4cccc(Cn5ccnc5)c4)CCO3)n2)cc1 ZINC000257320261 570144553 /nfs/dbraw/zinc/14/45/53/570144553.db2.gz VVZDHCYUIBTXSE-RUZDIDTESA-N 1 0 470.529 4.341 40 0 JIABRO C[N@@H+]1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@H](Cc2cnc3ccccc3c2)C1 ZINC000257338201 570149833 /nfs/dbraw/zinc/14/98/33/570149833.db2.gz YWKZUPSKJWHOOA-OAQYLSRUSA-N 1 0 453.546 4.064 40 0 JIABRO Cc1ccsc1C[N@@H+]1CC[C@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@@H]12 ZINC000306140867 570178616 /nfs/dbraw/zinc/17/86/16/570178616.db2.gz VFWRFHLWCYTSLY-KCWPFWIISA-N 1 0 475.662 4.433 40 0 JIABRO CSc1ccccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC[NH+](C)C)n1 ZINC000329026205 570182170 /nfs/dbraw/zinc/18/21/70/570182170.db2.gz PKONIKONYUWDAB-UHFFFAOYSA-N 1 0 463.529 4.325 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(F)c(F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329058951 570183276 /nfs/dbraw/zinc/18/32/76/570183276.db2.gz WDVIJTSZXOWMPZ-UHFFFAOYSA-N 1 0 467.442 4.271 40 0 JIABRO CC(C)CN1CN(c2ccccc2)C2(CC[NH+](C[C@](C)(c3ccc(F)cc3)C3OCCO3)CC2)C1=O ZINC000001640537 194130276 /nfs/dbraw/zinc/13/02/76/194130276.db2.gz PWWHDTGZOLYQTO-MUUNZHRXSA-N 1 0 495.639 4.253 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012707294 195093188 /nfs/dbraw/zinc/09/31/88/195093188.db2.gz REPFZXOVEUQSAN-UHFFFAOYSA-N 1 0 466.582 4.311 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000012707282 195093217 /nfs/dbraw/zinc/09/32/17/195093217.db2.gz QROYWJCMKXWHSK-UHFFFAOYSA-N 1 0 466.582 4.311 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)Nc3ccccc3OC)cc2c1 ZINC000012833566 195151021 /nfs/dbraw/zinc/15/10/21/195151021.db2.gz YAFOPIWSNJWCKJ-UHFFFAOYSA-N 1 0 480.634 4.230 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000006078195 520596176 /nfs/dbraw/zinc/59/61/76/520596176.db2.gz AQLDCWUMJVCLPY-UHFFFAOYSA-N 1 0 482.650 4.476 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000006078244 520622266 /nfs/dbraw/zinc/62/22/66/520622266.db2.gz KAOHVNOEFBZQCJ-UHFFFAOYSA-N 1 0 465.667 4.149 40 0 JIABRO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500126 520811958 /nfs/dbraw/zinc/81/19/58/520811958.db2.gz WBUUZOFYSSRKGM-QFIPXVFZSA-N 1 0 480.613 4.062 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCC[NH+](CC)CC)cc2c1 ZINC000006193236 521283232 /nfs/dbraw/zinc/28/32/32/521283232.db2.gz DRWZKTNTDOJOPS-UHFFFAOYSA-N 1 0 470.639 4.128 40 0 JIABRO COCc1nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]c(=O)c1CCC(C)C ZINC000022448858 523212285 /nfs/dbraw/zinc/21/22/85/523212285.db2.gz GSUXFOCDIIOTOY-UHFFFAOYSA-N 1 0 460.622 4.417 40 0 JIABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1cc(Cl)ccc1Cl ZINC000044874021 525150346 /nfs/dbraw/zinc/15/03/46/525150346.db2.gz RBFKQQHICQDADI-UHFFFAOYSA-N 1 0 484.449 4.062 40 0 JIABRO CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1 ZINC000013673216 525155667 /nfs/dbraw/zinc/15/56/67/525155667.db2.gz YBUKRYZEBHGTTN-UHFFFAOYSA-N 1 0 478.058 4.302 40 0 JIABRO Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000044872095 525527581 /nfs/dbraw/zinc/52/75/81/525527581.db2.gz BMIDHWYAUHQRMY-UHFFFAOYSA-N 1 0 469.651 4.086 40 0 JIABRO Cc1cc2cc(CN(Cc3ccccc3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2cc1Cl ZINC000006321447 525638689 /nfs/dbraw/zinc/63/86/89/525638689.db2.gz UXEXMUBTJOANFP-UHFFFAOYSA-N 1 0 457.043 4.318 40 0 JIABRO O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2ccc(CO)o2)C1 ZINC000020503236 527448668 /nfs/dbraw/zinc/44/86/68/527448668.db2.gz URSZQLPSEAJPAY-DOTOQJQBSA-N 1 0 460.452 4.119 40 0 biogenic,in-vitro JIABRO CCOc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 ZINC000000880594 553817488 /nfs/dbraw/zinc/81/74/88/553817488.db2.gz QEPBNLNWGPWRHT-UHFFFAOYSA-N 1 0 452.624 4.250 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC ZINC000006078319 554503320 /nfs/dbraw/zinc/50/33/20/554503320.db2.gz FXXQAMOBTFKCTN-UHFFFAOYSA-N 1 0 494.661 4.472 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000006193192 554517063 /nfs/dbraw/zinc/51/70/63/554517063.db2.gz PIERGBBMENFNKG-UHFFFAOYSA-N 1 0 496.677 4.154 40 0 JIABRO COCCn1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498973 555426901 /nfs/dbraw/zinc/42/69/01/555426901.db2.gz VNXPJIGQALUAIC-VWLOTQADSA-N 1 0 474.609 4.177 40 0 JIABRO CCC[C@H](c1nnnn1CCOC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499621 555433586 /nfs/dbraw/zinc/43/35/86/555433586.db2.gz PSKWXPXNGXCGLB-XMMPIXPASA-N 1 0 466.630 4.454 40 0 JIABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(C)cc1 ZINC000013511803 555483539 /nfs/dbraw/zinc/48/35/39/555483539.db2.gz SEVBLPAIGPJGCI-QFIPXVFZSA-N 1 0 476.577 4.126 40 0 JIABRO O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCC1 ZINC000013675109 555566304 /nfs/dbraw/zinc/56/63/04/555566304.db2.gz GNOICKNCBZZNON-UHFFFAOYSA-N 1 0 484.449 4.181 40 0 JIABRO CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000020241817 555737546 /nfs/dbraw/zinc/73/75/46/555737546.db2.gz NWRGKGOGHSNYTF-UHFFFAOYSA-N 1 0 457.574 4.433 40 0 JIABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000021961788 555857846 /nfs/dbraw/zinc/85/78/46/555857846.db2.gz RZVJPWYONRTGHW-UHFFFAOYSA-N 1 0 463.603 4.403 40 0 JIABRO CCC[NH+]1CCC(CN2C(=S)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000015321521 555898502 /nfs/dbraw/zinc/89/85/02/555898502.db2.gz GXQVXTNSRYGZAG-QHCPKHFHSA-N 1 0 482.625 4.279 40 0 JIABRO C[C@@H](O)C[NH2+]CCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000023469527 556073623 /nfs/dbraw/zinc/07/36/23/556073623.db2.gz XVGCHOGQOGQIAQ-CYBMUJFWSA-N 1 0 462.215 4.395 40 0 JIABRO CCOc1cc(CNCC[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccccc1Cl ZINC000023471962 556073944 /nfs/dbraw/zinc/07/39/44/556073944.db2.gz IXZGPKOPKATEJF-OAHLLOKOSA-N 1 0 471.823 4.140 40 0 JIABRO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2cccc(Br)c2)c1 ZINC000016681636 556151125 /nfs/dbraw/zinc/15/11/25/556151125.db2.gz IVHFVOMFPRSWDW-UHFFFAOYSA-N 1 0 460.372 4.020 40 0 JIABRO Cc1cccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CC[NH+](C4CCCCC4)CC3)c(=O)[nH]c12 ZINC000019236433 556337087 /nfs/dbraw/zinc/33/70/87/556337087.db2.gz MBBKWNBYXTWUKD-SANMLTNESA-N 1 0 489.668 4.368 40 0 JIABRO O=C(CCc1ccccc1)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1 ZINC000225475019 560043044 /nfs/dbraw/zinc/04/30/44/560043044.db2.gz QTJAERCURUJLRM-UHFFFAOYSA-N 1 0 461.631 4.144 40 0 biogenic,in-vitro JIABRO O=C1[C@@H]2C[C@@H](C[N@@H+]2C2CCOCC2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 ZINC000096111961 560061079 /nfs/dbraw/zinc/06/10/79/560061079.db2.gz NXGONNSJSRDFSK-FPOVZHCZSA-N 1 0 462.468 4.133 40 0 biogenic,in-vitro JIABRO C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000061997533 569609893 /nfs/dbraw/zinc/60/98/93/569609893.db2.gz ACXRFOZINXTJCC-WVBGXPNBSA-N 1 0 478.555 4.112 40 0 JIABRO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033936974 569638148 /nfs/dbraw/zinc/63/81/48/569638148.db2.gz LQHDKOXUVPPQMJ-ISKFKSNPSA-N 1 0 464.614 4.288 40 0 JIABRO O=C(CCc1ccc(F)cc1)Nc1ccc(N2N=C(c3ccco3)[C@@]3(CCC[NH2+]C3)C2=O)cc1 ZINC000095101118 569721700 /nfs/dbraw/zinc/72/17/00/569721700.db2.gz MENPCZMQAJGBCI-SANMLTNESA-N 1 0 460.509 4.111 40 0 JIABRO O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039767944 569811708 /nfs/dbraw/zinc/81/17/08/569811708.db2.gz NERWZMMBYRBBDK-UHFFFAOYSA-N 1 0 476.042 4.365 40 0 JIABRO Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(C)(=O)=O ZINC000044874500 569839673 /nfs/dbraw/zinc/83/96/73/569839673.db2.gz RZGNYVQRYZTTHH-LJQANCHMSA-N 1 0 478.058 4.105 40 0 JIABRO CCOC[C@@]1(C[NH3+])[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218240410 569883075 /nfs/dbraw/zinc/88/30/75/569883075.db2.gz IFXFCJYVWYTJQT-QYZOEREBSA-N 1 0 458.805 4.024 40 0 JIABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000223379335 569909351 /nfs/dbraw/zinc/90/93/51/569909351.db2.gz VLGZOYBWDHNYIN-RRPNLBNLSA-N 1 0 489.689 4.395 40 0 JIABRO S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cc[nH+]cc2)N1c1ccc(N2CCOCC2)cc1 ZINC000223923603 569927432 /nfs/dbraw/zinc/92/74/32/569927432.db2.gz IUZPLVRZCXLCGS-CLJLJLNGSA-N 1 0 482.613 4.281 40 0 JIABRO CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000223963936 569928643 /nfs/dbraw/zinc/92/86/43/569928643.db2.gz YYFDTQZIAJNHIZ-RPWUZVMVSA-N 1 0 454.559 4.403 40 0 JIABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224161077 569934963 /nfs/dbraw/zinc/93/49/63/569934963.db2.gz AAEGLDNFYOOZTE-UIOOFZCWSA-N 1 0 475.662 4.399 40 0 JIABRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000224530600 569947461 /nfs/dbraw/zinc/94/74/61/569947461.db2.gz KLXSHHCZVZHLGS-QHCPKHFHSA-N 1 0 492.085 4.495 40 0 JIABRO O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000224593688 569949849 /nfs/dbraw/zinc/94/98/49/569949849.db2.gz LEAKSPUGXBIJDB-UHFFFAOYSA-N 1 0 498.048 4.448 40 0 JIABRO Cc1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000224595991 569949954 /nfs/dbraw/zinc/94/99/54/569949954.db2.gz KNSHQQWBWNBQJM-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO CS(=O)(=O)N(Cc1ccc(C(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1)c1ccccc1 ZINC000224603953 569950269 /nfs/dbraw/zinc/95/02/69/569950269.db2.gz YYIWHVRIOGNORW-UHFFFAOYSA-N 1 0 477.630 4.179 40 0 JIABRO CN(c1ccccc1C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)S(=O)(=O)c1ccccc1 ZINC000224660365 569952578 /nfs/dbraw/zinc/95/25/78/569952578.db2.gz SWDLTIDSDUZNLC-UHFFFAOYSA-N 1 0 477.630 4.428 40 0 JIABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000224669221 569952958 /nfs/dbraw/zinc/95/29/58/569952958.db2.gz CYNDMBIBDKUWHL-UHFFFAOYSA-N 1 0 476.042 4.040 40 0 JIABRO CC[C@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000224677781 569953344 /nfs/dbraw/zinc/95/33/44/569953344.db2.gz MWBNEUXRSOSBFG-RUZDIDTESA-N 1 0 471.667 4.150 40 0 JIABRO O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccccc1C[NH+]1CCCC1 ZINC000224759932 569956409 /nfs/dbraw/zinc/95/64/09/569956409.db2.gz QEKQAHMUWPLVOK-UHFFFAOYSA-N 1 0 498.048 4.448 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)c2cccc(C)c2)cc1 ZINC000224762149 569956582 /nfs/dbraw/zinc/95/65/82/569956582.db2.gz YDKTYDNHIQHSFR-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO Cc1ccccc1CN(c1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1)S(C)(=O)=O ZINC000224770665 569956910 /nfs/dbraw/zinc/95/69/10/569956910.db2.gz LWFNVNBOUDGPHP-UHFFFAOYSA-N 1 0 491.657 4.487 40 0 JIABRO Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1NS(=O)(=O)c1ccccc1 ZINC000224777373 569957164 /nfs/dbraw/zinc/95/71/64/569957164.db2.gz GWFSUDHKQBRAFT-UHFFFAOYSA-N 1 0 463.603 4.322 40 0 JIABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1cc(Cl)cc(Cl)c1 ZINC000224814724 569958827 /nfs/dbraw/zinc/95/88/27/569958827.db2.gz BULJBWRCCPCYCK-UHFFFAOYSA-N 1 0 484.449 4.062 40 0 JIABRO COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224827017 569959380 /nfs/dbraw/zinc/95/93/80/569959380.db2.gz QCBKOXJOFVGOFM-UHFFFAOYSA-N 1 0 499.677 4.032 40 0 JIABRO C[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000224844259 569960068 /nfs/dbraw/zinc/96/00/68/569960068.db2.gz XBLRAJQURFQECC-KRWDZBQOSA-N 1 0 498.476 4.450 40 0 JIABRO COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1NC(C)=O ZINC000225313581 569989851 /nfs/dbraw/zinc/98/98/51/569989851.db2.gz SKRCEPQVUZRCQM-JWQCQUIFSA-N 1 0 484.585 4.411 40 0 JIABRO Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCC[N@@H+]2CCc3ccccc3C2)cc1 ZINC000225385947 569994373 /nfs/dbraw/zinc/99/43/73/569994373.db2.gz RCLRTXQEGISHQY-BWAHOGKJSA-N 1 0 459.615 4.392 40 0 JIABRO CC1CC[NH+](CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)CC1 ZINC000225802666 570022489 /nfs/dbraw/zinc/02/24/89/570022489.db2.gz RMFZRODNHPIHMO-UHFFFAOYSA-N 1 0 494.082 4.165 40 0 JIABRO Brc1ccc(Br)c(Nc2ncnc3c2cnn3C2CC[NH2+]CC2)c1 ZINC000228926808 570040504 /nfs/dbraw/zinc/04/05/04/570040504.db2.gz AQGDTHBESQQGGL-UHFFFAOYSA-N 1 0 452.154 4.019 40 0 JIABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409055792 570111653 /nfs/dbraw/zinc/11/16/53/570111653.db2.gz QCINMAACUMBHNK-VTPLCQIWSA-O 1 0 469.348 4.018 40 0 JIABRO Cc1ccc([C@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409057497 570112400 /nfs/dbraw/zinc/11/24/00/570112400.db2.gz GQWUYUCPKBCPJY-VTPLCQIWSA-O 1 0 453.349 4.318 40 0 JIABRO Cc1ccc(N2C[C@@]3(CCN(C(=O)C4(Cc5ccc(F)cc5)CC[NH+](C)CC4)C3)OC2=O)cc1 ZINC000257215566 570112738 /nfs/dbraw/zinc/11/27/38/570112738.db2.gz CQRTWKFHYACHER-MHZLTWQESA-N 1 0 465.569 4.017 40 0 JIABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409058156 570112781 /nfs/dbraw/zinc/11/27/81/570112781.db2.gz IRVROUJFFXVYQS-NGTVUAHZSA-O 1 0 497.800 4.427 40 0 JIABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000409060087 570113783 /nfs/dbraw/zinc/11/37/83/570113783.db2.gz SMPLBDLMPDLEPA-IZONXCODSA-O 1 0 499.374 4.027 40 0 JIABRO Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409061004 570114220 /nfs/dbraw/zinc/11/42/20/570114220.db2.gz BHNTUUWCMJQYDA-VTPLCQIWSA-O 1 0 453.349 4.318 40 0 JIABRO Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409061156 570114347 /nfs/dbraw/zinc/11/43/47/570114347.db2.gz WIEKXXFGKZCFSY-MYPDDRRYSA-O 1 0 453.349 4.318 40 0 JIABRO CN(C)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409062023 570114734 /nfs/dbraw/zinc/11/47/34/570114734.db2.gz LZDXKLICKVSELU-DHIUTWEWSA-O 1 0 482.391 4.076 40 0 JIABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409062263 570114946 /nfs/dbraw/zinc/11/49/46/570114946.db2.gz QXZQSKUELISRAP-DQEYMECFSA-O 1 0 493.990 4.341 40 0 JIABRO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3[N@@H+]2CC2(O)CCN(c3ccccc3F)CC2)cc1 ZINC000257230492 570117104 /nfs/dbraw/zinc/11/71/04/570117104.db2.gz GCNXGSRZESLNQI-KLJDGLGGSA-N 1 0 481.612 4.040 40 0 JIABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409069261 570117694 /nfs/dbraw/zinc/11/76/94/570117694.db2.gz MFHZGIVJVXTQSA-RPBOFIJWSA-O 1 0 476.000 4.202 40 0 JIABRO COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409074527 570119490 /nfs/dbraw/zinc/11/94/90/570119490.db2.gz VAVVXCRGFVZCFF-VTPLCQIWSA-O 1 0 469.348 4.018 40 0 JIABRO O=C(CN1CC[C@@H](O)[C@@]2(CCC[N@@H+]2CCc2ccccc2)C1)N(c1ccccc1)c1ccccc1 ZINC000257263423 570127465 /nfs/dbraw/zinc/12/74/65/570127465.db2.gz LPWKORPIKLSMLW-PQHLKRTFSA-N 1 0 469.629 4.495 40 0 JIABRO CC(=O)N[C@]12CN(C(=O)C(c3ccccc3)c3ccccc3)[C@H](c3ccccc3)[C@H]1CC[N@@H+](C)C2 ZINC000257302997 570139377 /nfs/dbraw/zinc/13/93/77/570139377.db2.gz SFJDKEDEKJVQQG-YQKLYGQBSA-N 1 0 467.613 4.229 40 0 JIABRO CC(=O)n1cc(CN2CCO[C@@H](c3c4cccnc4sc3C(=O)N(C)C)C2)c2ccccc21 ZINC000257306651 570140282 /nfs/dbraw/zinc/14/02/82/570140282.db2.gz SVFNHXNUJSKAJF-OAQYLSRUSA-N 1 0 462.575 4.186 40 0 JIABRO O=C(C1CC[NH+](Cc2ccc(F)cc2)CC1)N1CCC[C@@]2(CN(c3ccccc3)C(=O)O2)CC1 ZINC000257307088 570140419 /nfs/dbraw/zinc/14/04/19/570140419.db2.gz SXDVQXQCXXEGJP-MHZLTWQESA-N 1 0 465.569 4.446 40 0 JIABRO C[N@H+](Cc1cc(Cl)ccc1OCc1ccccc1)[C@@H]1CCCC[C@@H](N2CCOCC2)[C@@H]1O ZINC000257307368 570140560 /nfs/dbraw/zinc/14/05/60/570140560.db2.gz SYIDNJTXLAZJKY-DGWZTRNLSA-N 1 0 459.030 4.355 40 0 JIABRO C[C@]12C[C@@H](c3ccc(F)cc3)N(C(=O)c3cccc(Cn4ccnc4)c3)[C@H]1CCCCC(=O)N2 ZINC000257312320 570142207 /nfs/dbraw/zinc/14/22/07/570142207.db2.gz UNJQQTSQMZKNOS-DPZBCOQUSA-N 1 0 460.553 4.475 40 0 JIABRO Cc1cc(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257320782 570144667 /nfs/dbraw/zinc/14/46/67/570144667.db2.gz VYPVDPFTYXHIFM-UHFFFAOYSA-N 1 0 457.622 4.411 40 0 JIABRO C[NH+]1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)CC1 ZINC000257322258 570145271 /nfs/dbraw/zinc/14/52/71/570145271.db2.gz WFFHKLWLEHEOEE-VWLOTQADSA-N 1 0 457.618 4.207 40 0 JIABRO C[N@@H+]1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@@H](Cc2cnc3ccccc3c2)C1 ZINC000257338200 570149805 /nfs/dbraw/zinc/14/98/05/570149805.db2.gz YWKZUPSKJWHOOA-NRFANRHFSA-N 1 0 453.546 4.064 40 0 JIABRO COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(-c4cc[nH+]cc4)c3C)C2=O)cc1 ZINC000409223056 570175100 /nfs/dbraw/zinc/17/51/00/570175100.db2.gz YRCVDZMXXMYIMF-FYJGNVAPSA-N 1 0 462.531 4.173 40 0 JIABRO FC(F)(F)Oc1cccc(-c2cc(NCCC3CC[NH2+]CC3)nc(NC3CCCCC3)n2)c1 ZINC000328975435 570180260 /nfs/dbraw/zinc/18/02/60/570180260.db2.gz FKHUGSKGXLYFKS-UHFFFAOYSA-N 1 0 463.548 4.432 40 0 JIABRO Cc1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCC[NH+](C)C)n1 ZINC000329012044 570181480 /nfs/dbraw/zinc/18/14/80/570181480.db2.gz MHRJBNKWQOGUBW-UHFFFAOYSA-N 1 0 459.516 4.170 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(C2CC2)n1 ZINC000329013960 570181687 /nfs/dbraw/zinc/18/16/87/570181687.db2.gz MSRFGHYVQNFGPH-UHFFFAOYSA-N 1 0 458.326 4.086 40 0 JIABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1 ZINC000408576379 570205873 /nfs/dbraw/zinc/20/58/73/570205873.db2.gz XTCJXIJTKPXCFS-UHFFFAOYSA-N 1 0 453.926 4.391 40 0 JIABRO c1ccc(Cn2nnnc2[C@@H](c2ccc3ncccc3c2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000001328030 194088260 /nfs/dbraw/zinc/08/82/60/194088260.db2.gz ZBNXYKLKXOYIEO-HHHXNRCGSA-N 1 0 467.621 4.309 40 0 JIABRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@H]1c1cccc(Oc2ccccc2)c1 ZINC000020674776 195199339 /nfs/dbraw/zinc/19/93/39/195199339.db2.gz IRJWTERUMDEEJO-DQEYMECFSA-N 1 0 469.541 4.243 40 0 JIABRO COCCN(C)c1nc(C2CC[NH+](Cc3ccc(OC)cc3)CC2)cc2c1ncn2C(C)C ZINC000096100031 129957855 /nfs/dbraw/zinc/95/78/55/129957855.db2.gz AFTWCWICZQJYEK-UHFFFAOYSA-N 1 0 451.615 4.483 40 0 JIABRO CC(C)(C)CC(C)(C)[NH2+]Cc1cc(Br)c(OCC(N)=O)c(Br)c1 ZINC000036612891 518630411 /nfs/dbraw/zinc/63/04/11/518630411.db2.gz HBHCDDLQEBJHFE-UHFFFAOYSA-N 1 0 450.215 4.380 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000006078248 520621633 /nfs/dbraw/zinc/62/16/33/520621633.db2.gz DLMVIQJCPOWQPC-UHFFFAOYSA-N 1 0 465.667 4.149 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000006078379 520646586 /nfs/dbraw/zinc/64/65/86/520646586.db2.gz LYEZUEUUOWFMSH-UHFFFAOYSA-N 1 0 452.624 4.386 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)NCc1ccccc1 ZINC000006193283 520646922 /nfs/dbraw/zinc/64/69/22/520646922.db2.gz QZYALKOUFMPDHU-UHFFFAOYSA-N 1 0 450.652 4.363 40 0 JIABRO CN(c1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1)S(=O)(=O)c1cccs1 ZINC000044874912 523634433 /nfs/dbraw/zinc/63/44/33/523634433.db2.gz NWLCHOTVBMJGQU-UHFFFAOYSA-N 1 0 483.659 4.489 40 0 JIABRO Cc1ccc(C)c(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000044857232 524117744 /nfs/dbraw/zinc/11/77/44/524117744.db2.gz CLGLIEMQLINVOD-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO Cc1ccc(N(CC(=O)NCCC[NH+]2CCC(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000013669118 524891411 /nfs/dbraw/zinc/89/14/11/524891411.db2.gz RYENEKUSBRHFEG-UHFFFAOYSA-N 1 0 478.058 4.082 40 0 JIABRO COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2)cc1 ZINC000044871657 525003303 /nfs/dbraw/zinc/00/33/03/525003303.db2.gz RIRQEEMYLGRXNU-UHFFFAOYSA-N 1 0 493.629 4.046 40 0 JIABRO CS(=O)(=O)N(CCCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1cccc(Cl)c1 ZINC000044875475 525154168 /nfs/dbraw/zinc/15/41/68/525154168.db2.gz AYBIIOQCYNPJSP-UHFFFAOYSA-N 1 0 478.058 4.189 40 0 JIABRO O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)[C@@]1(c3ccccc3N(Cc3ccc(F)cc3)C1=O)[N@H+]1CCCC[C@@H]21 ZINC000014944839 527111076 /nfs/dbraw/zinc/11/10/76/527111076.db2.gz XBBKJXQYCRFCCP-VWDBNSKXSA-N 1 0 495.554 4.242 40 0 JIABRO CCOc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 ZINC000000880640 553817467 /nfs/dbraw/zinc/81/74/67/553817467.db2.gz VVJZPVUFRQZWRG-UHFFFAOYSA-N 1 0 452.624 4.304 40 0 JIABRO C[N@H+]1[C@@H]2CC[C@H]1C[C@]1(N3CCOCC3)[C@@H]2N=NN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000005519353 554491618 /nfs/dbraw/zinc/49/16/18/554491618.db2.gz UCRXMODNWGXRKZ-DZOHQFGASA-N 1 0 463.426 4.175 40 0 JIABRO COc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)cc2c1 ZINC000013498651 555423379 /nfs/dbraw/zinc/42/33/79/555423379.db2.gz RQTCLMFCGAHDCE-ZCYQVOJMSA-N 1 0 494.640 4.234 40 0 JIABRO CCC[C@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499539 555432592 /nfs/dbraw/zinc/43/25/92/555432592.db2.gz BGUHOLRVLCTSCK-XMMPIXPASA-N 1 0 466.630 4.454 40 0 JIABRO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500106 555436510 /nfs/dbraw/zinc/43/65/10/555436510.db2.gz GGRPZQFCLBJSGP-GOTSBHOMSA-N 1 0 464.614 4.288 40 0 JIABRO CC(C)[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500690 555442976 /nfs/dbraw/zinc/44/29/76/555442976.db2.gz BWRZJHCJFBSETR-XMMPIXPASA-N 1 0 490.564 4.027 40 0 JIABRO Cc1cccc(N(CC(=O)NCCC[NH+]2CCC(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000010540830 555724285 /nfs/dbraw/zinc/72/42/85/555724285.db2.gz LQMRYEWMZHTWIZ-UHFFFAOYSA-N 1 0 478.058 4.082 40 0 JIABRO CCCOc1ccc(N2C(=O)C[C@H](N3CCC(CC[NH+]4CCC(CC)CC4)CC3)C2=O)cc1 ZINC000015080420 555872293 /nfs/dbraw/zinc/87/22/93/555872293.db2.gz JIRJJKJMIGSPJU-VWLOTQADSA-N 1 0 455.643 4.331 40 0 JIABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(F)cc1 ZINC000022107827 555874542 /nfs/dbraw/zinc/87/45/42/555874542.db2.gz JAHVIYMNPDIWMJ-UHFFFAOYSA-N 1 0 465.554 4.271 40 0 JIABRO CC[NH+](CC)Cc1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1 ZINC000022578759 555939271 /nfs/dbraw/zinc/93/92/71/555939271.db2.gz OTIOUOAAHFXFKB-UHFFFAOYSA-N 1 0 467.376 4.260 40 0 JIABRO COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CC[NH+](C3CCCCC3)CC2)cc1OC ZINC000022928580 555979453 /nfs/dbraw/zinc/97/94/53/555979453.db2.gz QEGFCZLULISQSO-RUZDIDTESA-N 1 0 468.646 4.235 40 0 JIABRO O=C(NCCC[NH+]1CCCCCC1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl ZINC000030755725 556373151 /nfs/dbraw/zinc/37/31/51/556373151.db2.gz VDXIZJIMJHQEPA-UHFFFAOYSA-N 1 0 450.004 4.137 40 0 JIABRO COC(=O)c1cccc(NC(=S)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3c2cc(-c3cccs3)nn2C)c1 ZINC000008636175 560210584 /nfs/dbraw/zinc/21/05/84/560210584.db2.gz WDJVTDWLUMXPHT-DBVUQKKJSA-N 1 0 495.674 4.100 40 0 biogenic,in-vitro JIABRO C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000061997556 569609791 /nfs/dbraw/zinc/60/97/91/569609791.db2.gz XJBYWFYXIAOOJI-VBIRCXNWSA-N 1 0 479.448 4.400 40 0 JIABRO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000033937304 569638914 /nfs/dbraw/zinc/63/89/14/569638914.db2.gz GGRPZQFCLBJSGP-DHIUTWEWSA-N 1 0 464.614 4.288 40 0 JIABRO COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]Cc4ccc5c(c4)OCO5)cc23)cc1 ZINC000072336309 569703376 /nfs/dbraw/zinc/70/33/76/569703376.db2.gz HTMYXMOZBLVZLA-UHFFFAOYSA-N 1 0 480.524 4.408 40 0 JIABRO COc1ccccc1[C@@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)N1CCC([NH+]2CCCCC2)CC1 ZINC000101016781 569779570 /nfs/dbraw/zinc/77/95/70/569779570.db2.gz AXWCAJIWYXHVTA-XTEPFMGCSA-N 1 0 461.606 4.412 40 0 JIABRO O[C@@H](C[N@@H+](Cc1ccccc1)C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@H]1CCc2cc(F)ccc2O1 ZINC000038211801 569801140 /nfs/dbraw/zinc/80/11/40/569801140.db2.gz STEPXTPIBUXRLE-YFVZOPNBSA-N 1 0 495.566 4.276 40 0 in-vitro JIABRO O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039748527 569811194 /nfs/dbraw/zinc/81/11/94/569811194.db2.gz VXFZTDGFNSTXBF-HXUWFJFHSA-N 1 0 455.986 4.100 40 0 JIABRO C[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000044874416 569839670 /nfs/dbraw/zinc/83/96/70/569839670.db2.gz SWCPLNOSHAOHMQ-KRWDZBQOSA-N 1 0 498.476 4.450 40 0 JIABRO CC(C)(C)c1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(C)(=O)=O)cc1 ZINC000044874531 569839694 /nfs/dbraw/zinc/83/96/94/569839694.db2.gz OXVQTXLIIPDXHG-UHFFFAOYSA-N 1 0 471.667 4.052 40 0 JIABRO CC(C)N1CC[N@H+](CC2CC2)C[C@H]1c1nnc2ccc(C(=O)Nc3ccc(Cl)cc3)cn21 ZINC000107189634 569856362 /nfs/dbraw/zinc/85/63/62/569856362.db2.gz YLIBQWHJZLMCON-NRFANRHFSA-N 1 0 452.990 4.112 40 0 JIABRO 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CC[C@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000224691707 569953687 /nfs/dbraw/zinc/95/36/87/569953687.db2.gz IIVPCVCVUJBEIF-HSZRJFAPSA-N 1 0 492.085 4.495 40 0 JIABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCC1)c1ccccc1Oc1ccccc1 ZINC000224784191 569957446 /nfs/dbraw/zinc/95/74/46/569957446.db2.gz BWNPSKZPAYHXNA-UHFFFAOYSA-N 1 0 493.629 4.157 40 0 JIABRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O ZINC000224796066 569958015 /nfs/dbraw/zinc/95/80/15/569958015.db2.gz NEUREBZZFIKJCL-JOCHJYFZSA-N 1 0 498.476 4.450 40 0 JIABRO COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)c(OC)c1 ZINC000224798169 569958040 /nfs/dbraw/zinc/95/80/40/569958040.db2.gz CLNVLGAQBUFJKG-RPWUZVMVSA-N 1 0 457.559 4.462 40 0 JIABRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000224833049 569959632 /nfs/dbraw/zinc/95/96/32/569959632.db2.gz QANBSRVGJYNTPK-RUZDIDTESA-N 1 0 471.667 4.150 40 0 JIABRO 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CC(C)C[C@]1(O)CCN(CC(=O)Nc2nc3ccc(F)cc3s2)C[C@@H]1Oc1ccc(F)cc1 ZINC000257262505 570127143 /nfs/dbraw/zinc/12/71/43/570127143.db2.gz LLRQFYWKNUWXGU-XUZZJYLKSA-N 1 0 475.561 4.444 40 0 JIABRO COc1cc2c(cc1NC(=O)CN1C[C@H](O)[C@]3(CCC[N@@H+]3CCc3ccccc3)C1)oc1ccccc12 ZINC000257285119 570134220 /nfs/dbraw/zinc/13/42/20/570134220.db2.gz PFSVWVDTZFDNLX-JDXGNMNLSA-N 1 0 499.611 4.287 40 0 JIABRO COc1ccc(F)c(-c2cccc(CC3(C(=O)N4CCC([NH+](C)C)CC4)CCOCC3)c2)c1 ZINC000257293906 570136667 /nfs/dbraw/zinc/13/66/67/570136667.db2.gz QRQWFPSVZQCUKX-UHFFFAOYSA-N 1 0 454.586 4.393 40 0 JIABRO COC1(COc2ccc(C)cc2C)CC[NH+](Cc2ccc(OCCN3CCOCC3)cc2)CC1 ZINC000257299322 570138241 /nfs/dbraw/zinc/13/82/41/570138241.db2.gz RPOCLRAUCJYXBF-UHFFFAOYSA-N 1 0 468.638 4.074 40 0 JIABRO OCCC[N@@H+](Cc1ccc(OCCn2cccn2)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 ZINC000257331853 570148124 /nfs/dbraw/zinc/14/81/24/570148124.db2.gz XUNXSXSHFSAIIB-RUZDIDTESA-N 1 0 498.627 4.316 40 0 JIABRO Cc1c(C(=O)N2[C@@H]3CCCC[C@@H]4[NH2+][C@@H](C[C@@]43C)[C@@H]2Cc2ccccc2)sc2ncn(C)c(=O)c12 ZINC000257338935 570150163 /nfs/dbraw/zinc/15/01/63/570150163.db2.gz YZMOOXSEPRILKN-BFIGFBHKSA-N 1 0 476.646 4.050 40 0 JIABRO Cc1cc(C(F)(F)F)c(C[NH3+])c(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)n1 ZINC000261526912 570170493 /nfs/dbraw/zinc/17/04/93/570170493.db2.gz PLORMTUJJITCTL-CQSZACIVSA-N 1 0 474.302 4.054 40 0 JIABRO C[NH+](C)CCNc1nc(Nc2cccc(Br)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328958906 570179299 /nfs/dbraw/zinc/17/92/99/570179299.db2.gz AQMUTGYVBNJXLH-UHFFFAOYSA-N 1 0 496.331 4.366 40 0 JIABRO C[NH+](C)CCNc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(-c2ccccc2)n1 ZINC000328976222 570180211 /nfs/dbraw/zinc/18/02/11/570180211.db2.gz FNMFONCNSVPMEI-UHFFFAOYSA-N 1 0 480.332 4.486 40 0 JIABRO O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000004199829 194384227 /nfs/dbraw/zinc/38/42/27/194384227.db2.gz GPLHYXPUZDDDEK-OWCLPIDISA-N 1 0 453.896 4.117 40 0 JIABRO CO[C@@H]1O[C@@H](COCc2ccccc2)[C@@H]([NH3+])[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000004758311 194395155 /nfs/dbraw/zinc/39/51/55/194395155.db2.gz WEEZXTYSZCCMIM-DJOAIXOZSA-N 1 0 463.574 4.073 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCC[N@@H+]3CC)C(=O)Nc3ccccc3OC)cc2c1 ZINC000012708950 195093793 /nfs/dbraw/zinc/09/37/93/195093793.db2.gz GWDICWMLMPFUDW-NRFANRHFSA-N 1 0 478.593 4.454 40 0 JIABRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000020636843 195191711 /nfs/dbraw/zinc/19/17/11/195191711.db2.gz QCJSNZGQLVIIDL-CLJLJLNGSA-N 1 0 483.568 4.030 40 0 JIABRO COc1ccc(CC[NH2+]Cc2cc3c(C)nn(-c4ccc(Cl)cc4)c3[nH]c2=O)cc1OC ZINC000057720686 195358462 /nfs/dbraw/zinc/35/84/62/195358462.db2.gz JPLZIPRWTZAWFL-UHFFFAOYSA-N 1 0 452.942 4.025 40 0 JIABRO O=C(Cc1ccccc1)Nc1ccc2c(c1)c(-c1ccc(F)cc1)nn2CC1(O)CC[NH2+]CC1 ZINC000057775048 195360451 /nfs/dbraw/zinc/36/04/51/195360451.db2.gz SOYVUZXMLGCQGR-UHFFFAOYSA-N 1 0 458.537 4.138 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 ZINC000006193317 520646877 /nfs/dbraw/zinc/64/68/77/520646877.db2.gz RKJHRDOFXDDGFG-LJQANCHMSA-N 1 0 496.677 4.325 40 0 JIABRO CCc1ccccc1N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000044857235 521847772 /nfs/dbraw/zinc/84/77/72/521847772.db2.gz XMKUFQMMGPATOJ-UHFFFAOYSA-N 1 0 491.657 4.357 40 0 JIABRO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000016195558 522456104 /nfs/dbraw/zinc/45/61/04/522456104.db2.gz HXPGRKBPJGULQE-UHFFFAOYSA-N 1 0 478.973 4.046 40 0 JIABRO Cc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000044857329 524892378 /nfs/dbraw/zinc/89/23/78/524892378.db2.gz PXVBUZSRJAJVES-UHFFFAOYSA-N 1 0 495.620 4.242 40 0 JIABRO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000016506557 525526137 /nfs/dbraw/zinc/52/61/37/525526137.db2.gz ZGGIIJRQUYRGHQ-UHFFFAOYSA-N 1 0 469.651 4.086 40 0 JIABRO Cc1ccc2c(c1)cc(CN(CC(C)(C)C[NH+](C)C)C(=S)Nc1ccccc1)c1nnnn12 ZINC000013568280 526218049 /nfs/dbraw/zinc/21/80/49/526218049.db2.gz HZNHKDDCJSETTC-UHFFFAOYSA-N 1 0 461.639 4.373 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)NCc1ccccc1 ZINC000006193330 554517365 /nfs/dbraw/zinc/51/73/65/554517365.db2.gz WAARRSNRYUDCMO-UHFFFAOYSA-N 1 0 450.652 4.363 40 0 JIABRO C[NH+](C)CCCN(C(=O)COc1ccccc1)c1nc(CC(=O)Nc2ccc(Cl)cc2)cs1 ZINC000006878621 554560241 /nfs/dbraw/zinc/56/02/41/554560241.db2.gz SFFBIVCQFQTBRS-UHFFFAOYSA-N 1 0 487.025 4.341 40 0 JIABRO CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494799 555406520 /nfs/dbraw/zinc/40/65/20/555406520.db2.gz IWJLDTQCCHBPES-AZGAKELHSA-N 1 0 486.620 4.464 40 0 JIABRO O=C(NCCC[NH+]1CCCCCC1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 ZINC000013669239 555559061 /nfs/dbraw/zinc/55/90/61/555559061.db2.gz IDPISPXQHZHELN-MHZLTWQESA-N 1 0 465.663 4.499 40 0 JIABRO CC[NH+](CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1 ZINC000020045476 555616222 /nfs/dbraw/zinc/61/62/22/555616222.db2.gz IHEONIPJSJLGNK-UHFFFAOYSA-N 1 0 457.640 4.017 40 0 JIABRO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCCCC3)ccc2C)c1 ZINC000010111241 555622554 /nfs/dbraw/zinc/62/25/54/555622554.db2.gz DDPFSSYCTXKNJN-UHFFFAOYSA-N 1 0 457.640 4.409 40 0 JIABRO COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000014277189 555785479 /nfs/dbraw/zinc/78/54/79/555785479.db2.gz VEHNFTTXYKXGNL-UHFFFAOYSA-N 1 0 490.629 4.153 40 0 JIABRO CCOc1cc(C[NH2+]CCCSc2nnnn2C)cc(Cl)c1OCc1ccc(F)cc1 ZINC000022109302 555876238 /nfs/dbraw/zinc/87/62/38/555876238.db2.gz LFFAATJVRWKWMY-UHFFFAOYSA-N 1 0 465.982 4.252 40 0 JIABRO Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc(OCC(C)C)cc3)on2)N2CC[NH+](C)CC2)cc1 ZINC000028296140 556330646 /nfs/dbraw/zinc/33/06/46/556330646.db2.gz UIJHKYNTCJAJHC-SANMLTNESA-N 1 0 476.621 4.403 40 0 JIABRO CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019499568 556349220 /nfs/dbraw/zinc/34/92/20/556349220.db2.gz FZLSQNSESXZWHU-DEOSSOPVSA-N 1 0 477.657 4.008 40 0 JIABRO COc1ccc(NC(=O)[C@H]2C[C@@H](CC(C)C)[NH2+][C@]23C(=O)Nc2ccc(Br)cc23)cc1 ZINC000064198103 569616319 /nfs/dbraw/zinc/61/63/19/569616319.db2.gz CYFYLSKKHIEEQC-HFXUHXBXSA-N 1 0 472.383 4.268 40 0 JIABRO O[C@H](C[N@H+](Cc1ccccc1)C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@H]1CCc2cc(F)ccc2O1 ZINC000038211802 569801077 /nfs/dbraw/zinc/80/10/77/569801077.db2.gz STEPXTPIBUXRLE-HLHCDTNTSA-N 1 0 495.566 4.276 40 0 in-vitro JIABRO C[C@@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000044871893 569839665 /nfs/dbraw/zinc/83/96/65/569839665.db2.gz WAHLLDMXEVXOGX-INIZCTEOSA-N 1 0 484.449 4.060 40 0 JIABRO C[C@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000044871898 569839671 /nfs/dbraw/zinc/83/96/71/569839671.db2.gz WAHLLDMXEVXOGX-MRXNPFEDSA-N 1 0 484.449 4.060 40 0 JIABRO Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1)S(C)(=O)=O ZINC000222817611 569891841 /nfs/dbraw/zinc/89/18/41/569891841.db2.gz XLSWBGCVKXYBKN-UHFFFAOYSA-N 1 0 494.057 4.306 40 0 JIABRO S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cc[nH+]cc2)N1c1ccc(N2CCOCC2)cc1 ZINC000223923708 569927472 /nfs/dbraw/zinc/92/74/72/569927472.db2.gz IUZPLVRZCXLCGS-FTJBHMTQSA-N 1 0 482.613 4.281 40 0 JIABRO C[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000224529062 569947364 /nfs/dbraw/zinc/94/73/64/569947364.db2.gz AQZRAPXJQRJZOB-KRWDZBQOSA-N 1 0 498.476 4.450 40 0 JIABRO CCc1ccc(N(CCCC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(C)(=O)=O)cc1 ZINC000224532257 569947496 /nfs/dbraw/zinc/94/74/96/569947496.db2.gz BQKLCLSZYYWXOK-UHFFFAOYSA-N 1 0 471.667 4.098 40 0 JIABRO Cc1ccc(C)c(N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(=O)(=O)c2ccccc2)c1 ZINC000224593168 569949791 /nfs/dbraw/zinc/94/97/91/569949791.db2.gz YXFGPBFGSDVGKJ-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1 ZINC000224611796 569950675 /nfs/dbraw/zinc/95/06/75/569950675.db2.gz 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JIABRO CN(c1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000224817159 569958973 /nfs/dbraw/zinc/95/89/73/569958973.db2.gz HIBKIJXDALIINH-UHFFFAOYSA-N 1 0 477.630 4.428 40 0 JIABRO CN(c1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1)S(=O)(=O)c1cccs1 ZINC000224830605 569959529 /nfs/dbraw/zinc/95/95/29/569959529.db2.gz SUZQQARZVIFXLF-UHFFFAOYSA-N 1 0 483.659 4.489 40 0 JIABRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000224832999 569959622 /nfs/dbraw/zinc/95/96/22/569959622.db2.gz QANBSRVGJYNTPK-VWLOTQADSA-N 1 0 471.667 4.150 40 0 JIABRO CS(=O)(=O)N(CCCC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1cccc(Cl)c1 ZINC000224841180 569959834 /nfs/dbraw/zinc/95/98/34/569959834.db2.gz AMUXGAFPCXLNDB-UHFFFAOYSA-N 1 0 478.058 4.189 40 0 JIABRO CCc1ccc(N(CCCC(=O)NCc2ccccc2C[NH+]2CCCCC2)S(C)(=O)=O)cc1 ZINC000224847137 569960216 /nfs/dbraw/zinc/96/02/16/569960216.db2.gz ZAFWBICXSDWJGV-UHFFFAOYSA-N 1 0 471.667 4.098 40 0 JIABRO O=C(Nc1ccc(N2CCOCC2)cc1)C1CC[NH+](Cc2ccc(Br)cc2)CC1 ZINC000225007104 569968858 /nfs/dbraw/zinc/96/88/58/569968858.db2.gz OXOAVVYMGXVUFI-UHFFFAOYSA-N 1 0 458.400 4.136 40 0 JIABRO CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C[NH3+])NC(=O)OC(C)(C)C)cc1 ZINC000242495701 570053854 /nfs/dbraw/zinc/05/38/54/570053854.db2.gz GMTRVODRYXTSLQ-TXTKFYIRSA-N 1 0 465.015 4.064 40 0 JIABRO CC(C)C[C@@H](C(=O)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@H]34)[C@@H]21)N1Cc2ccccc2C1=O ZINC000257198499 570107353 /nfs/dbraw/zinc/10/73/53/570107353.db2.gz AQAZCFGOAGWBNN-XWKNKFAXSA-N 1 0 461.650 4.479 40 0 JIABRO COc1ccc(F)cc1-c1ccc(CC2(C(=O)NC[C@H](C)[NH+]3CCCC3)CCOCC2)cc1 ZINC000257209778 570110959 /nfs/dbraw/zinc/11/09/59/570110959.db2.gz BRVZYSLJHHTSDO-FQEVSTJZSA-N 1 0 454.586 4.441 40 0 JIABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@H]1c1ccccc1)c1ccc(F)cc1 ZINC000409055138 570111362 /nfs/dbraw/zinc/11/13/62/570111362.db2.gz CUJAAFULGTXQIB-ZMAOBILYSA-O 1 0 457.312 4.149 40 0 JIABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccccc2)cc1 ZINC000409057872 570112716 /nfs/dbraw/zinc/11/27/16/570112716.db2.gz WXVIVKWBLHNFRM-MYPDDRRYSA-O 1 0 453.349 4.318 40 0 JIABRO COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1OC ZINC000409059417 570113402 /nfs/dbraw/zinc/11/34/02/570113402.db2.gz NBSXUFANZZXIIR-IZONXCODSA-O 1 0 499.374 4.027 40 0 JIABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccccc2)cc1 ZINC000409060667 570113985 /nfs/dbraw/zinc/11/39/85/570113985.db2.gz SMKACECABMCMSC-NGTVUAHZSA-O 1 0 469.348 4.018 40 0 JIABRO CN(C)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409062025 570114661 /nfs/dbraw/zinc/11/46/61/570114661.db2.gz LZDXKLICKVSELU-PKTZIBPZSA-O 1 0 482.391 4.076 40 0 JIABRO CN(C)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409062024 570114679 /nfs/dbraw/zinc/11/46/79/570114679.db2.gz LZDXKLICKVSELU-GOTSBHOMSA-O 1 0 482.391 4.076 40 0 JIABRO Cc1ccc(C2(C(=O)N3CC[N@@H+](C)C[C@@H](Cc4cccc5ncccc45)C3)CCOCC2)cc1 ZINC000257233682 570118167 /nfs/dbraw/zinc/11/81/67/570118167.db2.gz GQFDRQOOUWFFRS-HSZRJFAPSA-N 1 0 457.618 4.224 40 0 JIABRO C[N@@H+]1CCN(C(=O)c2cccc(Nc3ncccn3)c2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257235336 570118760 /nfs/dbraw/zinc/11/87/60/570118760.db2.gz GXJFUZGSBJILBZ-HXUWFJFHSA-N 1 0 452.562 4.015 40 0 JIABRO C[N@@H+]1CCN(C(=O)C2(Cc3ccccc3)CCOCC2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257235721 570118878 /nfs/dbraw/zinc/11/88/78/570118878.db2.gz GZCGEVZQORFDOS-DEOSSOPVSA-N 1 0 457.618 4.207 40 0 JIABRO Cc1cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4[N@H+](C)[C@H]3Cc2ccccc2)nc(N2CCCCC2)n1 ZINC000257236357 570119065 /nfs/dbraw/zinc/11/90/65/570119065.db2.gz HBUCTUFCKGBYPQ-LGUFPPMKSA-N 1 0 473.665 4.474 40 0 JIABRO C[N@@H+]1CCC[C@H](c2ccccc2CC2(C(=O)N3CCC(c4cnccn4)CC3)CCOCC2)C1 ZINC000257239286 570120095 /nfs/dbraw/zinc/12/00/95/570120095.db2.gz HORGMIGAXXPUMH-DEOSSOPVSA-N 1 0 462.638 4.031 40 0 JIABRO Cc1nonc1COc1ccccc1C(=O)N1[C@@H]2CCC[C@@H]3[NH2+][C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1 ZINC000257248718 570122799 /nfs/dbraw/zinc/12/27/99/570122799.db2.gz JEWXIUVFFVMSTP-JGLGGLBRSA-N 1 0 472.589 4.313 40 0 JIABRO CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)C[N@H+](C)C2CCCC2)CC[C@@H]1Oc1ccccc1 ZINC000257249593 570123004 /nfs/dbraw/zinc/12/30/04/570123004.db2.gz JIZWOQKBKAZFDY-IGKIAQTJSA-N 1 0 477.649 4.206 40 0 JIABRO COCCOc1cc(C[N@H+](CCCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)ccc1OC ZINC000257258692 570125815 /nfs/dbraw/zinc/12/58/15/570125815.db2.gz KVCMOMFJBNLXQW-QHCPKHFHSA-N 1 0 492.616 4.074 40 0 JIABRO Cc1c(C(=O)N2[C@@H]3CCC[C@@H]4[N@H+](C)[C@@H](C[C@@]43C)[C@@H]2Cc2ccccc2)sc2[nH]cnc(=O)c12 ZINC000257265445 570128103 /nfs/dbraw/zinc/12/81/03/570128103.db2.gz LYRMCZPPAWLLFA-ZNPSAWFYSA-N 1 0 462.619 4.404 40 0 JIABRO CCn1c2ccc(NC(=O)CN3CCCCC[C@@H]4[NH2+][C@H](Cc5ccccc5)C[C@@]43C)cc2oc1=O ZINC000257269937 570129599 /nfs/dbraw/zinc/12/95/99/570129599.db2.gz MSAYLYWNJACDKD-ATILKMQGSA-N 1 0 476.621 4.161 40 0 JIABRO Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3cnn([C@H]4CC[N@@H+](C(C)C)C4)c3)CC2)n1 ZINC000257273343 570130635 /nfs/dbraw/zinc/13/06/35/570130635.db2.gz NGDYXJISICWAJK-QHCPKHFHSA-N 1 0 474.609 4.449 40 0 JIABRO C[NH+](C)CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3C[N@H+](Cc4ccccc4C(=O)[O-])CC[C@H]3O[C@@H]21 ZINC000257274096 570130865 /nfs/dbraw/zinc/13/08/65/570130865.db2.gz NJNSNEKNFONTGN-DWVBLMAMSA-N 1 0 494.632 4.465 40 0 JIABRO O=C(CC[NH+]1CCCC1)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 ZINC000257294293 570136800 /nfs/dbraw/zinc/13/68/00/570136800.db2.gz QTLJJSZBRVIHDE-AREMUKBSSA-N 1 0 476.061 4.216 40 0 JIABRO Cc1ccc(-c2csc(NC(=O)CN3CC[C@](C)(O)[C@@H](Oc4cccc(F)c4)C3)n2)cc1 ZINC000257307748 570140730 /nfs/dbraw/zinc/14/07/30/570140730.db2.gz TTXMLFSRVVSCRE-URXFXBBRSA-N 1 0 455.555 4.100 40 0 JIABRO COCCNc1nc([C@@H]2CCCN(CC(=O)Nc3ccc4c(c3)nc(C)n4C)C2)cc2ccccc21 ZINC000257316050 570143292 /nfs/dbraw/zinc/14/32/92/570143292.db2.gz VDXLSUHWUBQQPB-OAQYLSRUSA-N 1 0 486.620 4.306 40 0 JIABRO COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[N@H+](Cc4cccc(Oc5ncccn5)c4)C[C@@H]32)cc1 ZINC000257317655 570143796 /nfs/dbraw/zinc/14/37/96/570143796.db2.gz VKQFSQZBTCAXJQ-TWJOJJKGSA-N 1 0 458.562 4.114 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2c(Cl)cccc2C(F)(F)F)cc(-c2ccncc2)n1 ZINC000328990315 570180767 /nfs/dbraw/zinc/18/07/67/570180767.db2.gz IMZUMTXKROECMP-UHFFFAOYSA-N 1 0 450.896 4.162 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2Cl)cc(-c2ccncc2)n1 ZINC000329000662 570181093 /nfs/dbraw/zinc/18/10/93/570181093.db2.gz KAXBXBMSUIVYBY-UHFFFAOYSA-N 1 0 450.896 4.162 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2Cl)cc(-c2cccnc2)n1 ZINC000329005176 570181269 /nfs/dbraw/zinc/18/12/69/570181269.db2.gz KWJVMWPOASSOTO-UHFFFAOYSA-N 1 0 450.896 4.162 40 0 JIABRO C[NH+](C)CCNc1nc(Nc2c(F)cc(F)cc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329045000 570182934 /nfs/dbraw/zinc/18/29/34/570182934.db2.gz SZXLGYLSVVMJPA-UHFFFAOYSA-N 1 0 471.405 4.020 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(-c2ccncc2)n1 ZINC000329063438 570183404 /nfs/dbraw/zinc/18/34/04/570183404.db2.gz XEMOISVROJGWIH-UHFFFAOYSA-N 1 0 495.347 4.271 40 0 JIABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000012709806 195094370 /nfs/dbraw/zinc/09/43/70/195094370.db2.gz PGFIGEWBZZGQDU-HXUWFJFHSA-N 1 0 494.592 4.072 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1Cl ZINC000012710750 195094724 /nfs/dbraw/zinc/09/47/24/195094724.db2.gz GYLZJKDPOYDKAK-UHFFFAOYSA-N 1 0 470.957 4.286 40 0 JIABRO O=c1[nH]c2cc3c(cc2cc1CNc1ccc(N2CC[NH+](Cc4ccccc4)CC2)cc1)OCO3 ZINC000057712634 195358061 /nfs/dbraw/zinc/35/80/61/195358061.db2.gz QPNYQFSVFHSDSP-UHFFFAOYSA-N 1 0 468.557 4.191 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)NCc1ccccc1 ZINC000006192970 520596075 /nfs/dbraw/zinc/59/60/75/520596075.db2.gz OPQZVABTDRPGML-UHFFFAOYSA-N 1 0 496.677 4.154 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000006078392 520646015 /nfs/dbraw/zinc/64/60/15/520646015.db2.gz IASPTFSDBTXJGC-UHFFFAOYSA-N 1 0 468.623 4.086 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000006193472 520646214 /nfs/dbraw/zinc/64/62/14/520646214.db2.gz GDALQNJKCSVVHI-UHFFFAOYSA-N 1 0 456.587 4.217 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1cccc(Cl)c1 ZINC000006193415 520646339 /nfs/dbraw/zinc/64/63/39/520646339.db2.gz SIICCBAIOHFDKZ-UHFFFAOYSA-N 1 0 487.025 4.451 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000006078340 520646699 /nfs/dbraw/zinc/64/66/99/520646699.db2.gz OFAUJRUFOBZJIS-UHFFFAOYSA-N 1 0 468.623 4.086 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)Nc3ccccc3)cc2c1 ZINC000006078349 521284213 /nfs/dbraw/zinc/28/42/13/521284213.db2.gz QDRGQGIWXCFRNR-UHFFFAOYSA-N 1 0 452.624 4.468 40 0 JIABRO CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019499569 521372382 /nfs/dbraw/zinc/37/23/82/521372382.db2.gz FZLSQNSESXZWHU-XMMPIXPASA-N 1 0 477.657 4.008 40 0 JIABRO CCC[NH+](CCC)C[C@H]1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000022442744 521648245 /nfs/dbraw/zinc/64/82/45/521648245.db2.gz MZDYABXXPZNUCT-OAQYLSRUSA-N 1 0 478.641 4.472 40 0 in-vitro JIABRO COCc1nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]c(=O)c1Cc1ccccc1 ZINC000022448591 523212601 /nfs/dbraw/zinc/21/26/01/523212601.db2.gz VOPLBRCLZOZWSO-UHFFFAOYSA-N 1 0 480.612 4.419 40 0 JIABRO O[C@H](COCCOC12CC3CC(CC(C3)C1)C2)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000041689861 526284021 /nfs/dbraw/zinc/28/40/21/526284021.db2.gz GPVXGQBASZHJIU-QRUZDJRHSA-N 1 0 482.587 4.190 40 0 JIABRO COc1ccc(NCc2nnc(SCC[NH+]3CCCCC3)n2-c2ccc(OC)cc2)cc1 ZINC000000925408 553861219 /nfs/dbraw/zinc/86/12/19/553861219.db2.gz WDKCHVYRWPMYEZ-UHFFFAOYSA-N 1 0 453.612 4.475 40 0 JIABRO C[N@@H+]1CC[C@@](O)(c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)C1 ZINC000001582128 553979554 /nfs/dbraw/zinc/97/95/54/553979554.db2.gz ULBYPYALIPCMAF-PKOBYXMFSA-N 1 0 453.174 4.234 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccccc1OC ZINC000006078220 554503067 /nfs/dbraw/zinc/50/30/67/554503067.db2.gz BSFWLUSHEAHSEY-UHFFFAOYSA-N 1 0 496.633 4.196 40 0 JIABRO CCc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 ZINC000006134825 554506526 /nfs/dbraw/zinc/50/65/26/554506526.db2.gz OKKCQLPIOIHQMI-UHFFFAOYSA-N 1 0 452.624 4.250 40 0 JIABRO COC(=O)c1ccccc1NC(=S)N(CCC[NH+](C)C)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000006193487 554517625 /nfs/dbraw/zinc/51/76/25/554517625.db2.gz GPFNYLDHIWEACC-UHFFFAOYSA-N 1 0 480.634 4.082 40 0 JIABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000013500634 555442210 /nfs/dbraw/zinc/44/22/10/555442210.db2.gz IAHAHKQNCYDOBU-LADGPHEKSA-N 1 0 464.614 4.144 40 0 JIABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(C)cc1 ZINC000013511799 555483517 /nfs/dbraw/zinc/48/35/17/555483517.db2.gz SEVBLPAIGPJGCI-JOCHJYFZSA-N 1 0 476.577 4.126 40 0 JIABRO Cc1ccc(N(Cc2ccc(C(=O)NCCC[NH+]3CCC(C)CC3)cc2)S(C)(=O)=O)cc1C ZINC000013647803 555551903 /nfs/dbraw/zinc/55/19/03/555551903.db2.gz NWNHGLZBKIMWJC-UHFFFAOYSA-N 1 0 471.667 4.121 40 0 JIABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCCc1ccccc1 ZINC000022107725 555874393 /nfs/dbraw/zinc/87/43/93/555874393.db2.gz OZOCUEYMIUMQBP-UHFFFAOYSA-N 1 0 461.591 4.174 40 0 JIABRO CC(C)C[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000015320453 555897926 /nfs/dbraw/zinc/89/79/26/555897926.db2.gz JEXSZTVPKBXZFV-QUOGVSKYSA-N 1 0 497.570 4.392 40 0 JIABRO COc1ccc(C[N@@H+]2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)c(OC)c1OC ZINC000015890208 556061086 /nfs/dbraw/zinc/06/10/86/556061086.db2.gz YDMRCHRPYLUWKM-XMMPIXPASA-N 1 0 466.622 4.406 40 0 JIABRO COc1cccc(N2CC[NH+](C[C@@H](O)COc3cc4c(c5c3CCCC5)CCCC4)CC2)c1 ZINC000017064237 556215100 /nfs/dbraw/zinc/21/51/00/556215100.db2.gz LJXNGEBTXKCMAF-HSZRJFAPSA-N 1 0 450.623 4.015 40 0 JIABRO CC[NH+]1CCN([C@@H](CNC(=O)c2cc(-c3ccc(OCC(C)C)cc3)on2)c2ccccc2)CC1 ZINC000028296131 556330591 /nfs/dbraw/zinc/33/05/91/556330591.db2.gz MMHJICARMDSDCV-SANMLTNESA-N 1 0 476.621 4.485 40 0 JIABRO CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019499532 556348964 /nfs/dbraw/zinc/34/89/64/556348964.db2.gz DSFOVBLNWUIYJZ-RUZDIDTESA-N 1 0 491.684 4.316 40 0 JIABRO Cc1ccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@]3(c4cc(C)ccc4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000035806739 569711528 /nfs/dbraw/zinc/71/15/28/569711528.db2.gz PICJIFBNVOJSFY-JDZJWIEASA-N 1 0 477.564 4.318 40 0 JIABRO CC[NH+](CC)CCNCc1cc(Br)c(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 ZINC000036611738 569777674 /nfs/dbraw/zinc/77/76/74/569777674.db2.gz JMUJDDYPTWUGME-UHFFFAOYSA-N 1 0 478.431 4.215 40 0 JIABRO CC(C)c1ccc(OCCOC[C@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000040373267 569824196 /nfs/dbraw/zinc/82/41/96/569824196.db2.gz ULXDCSPJTDJSCR-HSZRJFAPSA-N 1 0 466.544 4.407 40 0 JIABRO C[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000044874421 569839696 /nfs/dbraw/zinc/83/96/96/569839696.db2.gz SWCPLNOSHAOHMQ-QGZVFWFLSA-N 1 0 498.476 4.450 40 0 JIABRO CCOC[C@]1(C[NH3+])[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218240486 569883120 /nfs/dbraw/zinc/88/31/20/569883120.db2.gz IFXFCJYVWYTJQT-CEXWTWQISA-N 1 0 458.805 4.024 40 0 JIABRO O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(C[NH+]2CCCCCC2)cc1 ZINC000224406265 569943629 /nfs/dbraw/zinc/94/36/29/569943629.db2.gz OSMGDAAQKSPBHN-UHFFFAOYSA-N 1 0 499.677 4.046 40 0 JIABRO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O ZINC000224529597 569947327 /nfs/dbraw/zinc/94/73/27/569947327.db2.gz YJNMCCXSJMNXDC-XMMPIXPASA-N 1 0 471.667 4.150 40 0 JIABRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O ZINC000224531087 569947445 /nfs/dbraw/zinc/94/74/45/569947445.db2.gz SOPQKAWYZSXPPV-QHCPKHFHSA-N 1 0 496.048 4.326 40 0 JIABRO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224668995 569952982 /nfs/dbraw/zinc/95/29/82/569952982.db2.gz JWJAZKHJDBKJMK-UHFFFAOYSA-N 1 0 469.651 4.086 40 0 JIABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000224704513 569954241 /nfs/dbraw/zinc/95/42/41/569954241.db2.gz WKVVOYIIWDWGTE-QFIPXVFZSA-N 1 0 490.069 4.043 40 0 JIABRO O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224808237 569958490 /nfs/dbraw/zinc/95/84/90/569958490.db2.gz GZWYRBMPHPDLCQ-UHFFFAOYSA-N 1 0 477.630 4.184 40 0 JIABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000224842437 569959941 /nfs/dbraw/zinc/95/99/41/569959941.db2.gz BGXLHGQEWDCLTQ-UHFFFAOYSA-N 1 0 469.651 4.167 40 0 JIABRO C[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O ZINC000224843323 569959974 /nfs/dbraw/zinc/95/99/74/569959974.db2.gz TWPOPXSQXUHRLU-GOSISDBHSA-N 1 0 497.583 4.162 40 0 JIABRO COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000225208092 569982564 /nfs/dbraw/zinc/98/25/64/569982564.db2.gz AXQAFIDDGQYMCG-LOSJGSFVSA-N 1 0 484.585 4.029 40 0 JIABRO O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cc[nH+]cc1)Nc1ccccc1 ZINC000225524051 570002397 /nfs/dbraw/zinc/00/23/97/570002397.db2.gz FDTFSFVMXKUKMD-RPBOFIJWSA-N 1 0 468.586 4.269 40 0 JIABRO CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@@H]4[C@@H](CC[C@H]5[C@@H]4C[N@H+]4C[C@@H](C)CC[C@H]4[C@@]5(C)O)[C@@H]3CC(=O)[C@H]2C1 ZINC000242548093 570053956 /nfs/dbraw/zinc/05/39/56/570053956.db2.gz LCJGVSFMDQXVDC-KCTOQSPQSA-N 1 0 471.682 4.457 40 0 JIABRO O=C(c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000408920241 570076768 /nfs/dbraw/zinc/07/67/68/570076768.db2.gz CQUNEXVQRKGGPF-UHFFFAOYSA-N 1 0 458.581 4.110 40 0 JIABRO C[S@](=O)CC[NH2+][C@H]1CCC[C@@H]2[C@H]1[C@@H](c1ccc(Cl)cc1)CC(=O)N2CCc1ccccc1 ZINC000257207104 570110001 /nfs/dbraw/zinc/11/00/01/570110001.db2.gz BGJBOPPMXVTKBK-CJJCLBHOSA-N 1 0 473.082 4.404 40 0 JIABRO COc1ccc([C@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409057317 570112467 /nfs/dbraw/zinc/11/24/67/570112467.db2.gz KLNSRVPHFHMIBW-AGCKMMHDSA-O 1 0 483.375 4.327 40 0 JIABRO Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 ZINC000409059922 570113658 /nfs/dbraw/zinc/11/36/58/570113658.db2.gz YVGROYGUOYIKEL-MYPDDRRYSA-O 1 0 497.800 4.427 40 0 JIABRO Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccccc2)c1 ZINC000409060530 570113900 /nfs/dbraw/zinc/11/39/00/570113900.db2.gz XCAQAIFGSBDVJR-GWLUTCJNSA-O 1 0 453.349 4.318 40 0 JIABRO COc1ccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)COCc4ccco4)C[C@@H]32)cc1 ZINC000257220370 570114171 /nfs/dbraw/zinc/11/41/71/570114171.db2.gz DKOAQOHKYWRGQH-ZONZVBGPSA-N 1 0 460.574 4.322 40 0 JIABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409064258 570115641 /nfs/dbraw/zinc/11/56/41/570115641.db2.gz BWMCYFQQAURLFJ-CCFRHWNESA-O 1 0 462.957 4.063 40 0 JIABRO O=C(CN1CCC[C@@]2(CN(c3ccc(Cl)cc3)C(=O)O2)CC1)Nc1ccnn1C1CCCC1 ZINC000257289115 570135292 /nfs/dbraw/zinc/13/52/92/570135292.db2.gz PXARUTNXMRVPJZ-DEOSSOPVSA-N 1 0 471.989 4.472 40 0 JIABRO CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CCCC[NH3+])CC[C@@H]1Oc1cccc(Cl)c1 ZINC000257316506 570143538 /nfs/dbraw/zinc/14/35/38/570143538.db2.gz VFXAXHBQNXVKBJ-URXFXBBRSA-N 1 0 472.029 4.114 40 0 JIABRO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2ccnn2C2CCCC2)c1 ZINC000257316860 570143540 /nfs/dbraw/zinc/14/35/40/570143540.db2.gz VHHXVDFDSFHUBN-WCYRKSIYSA-N 1 0 479.625 4.210 40 0 JIABRO CN1C(=O)C2(C[C@@H]1Cc1ccccc1)CCN(C(=O)c1ccccc1C[NH+]1CCCCC1)CC2 ZINC000257327557 570146819 /nfs/dbraw/zinc/14/68/19/570146819.db2.gz XBUWTOYFNBWXEU-VWLOTQADSA-N 1 0 459.634 4.368 40 0 JIABRO CCN([C@H]1CCOC2(CC[NH+](Cc3ccccc3-c3ccccc3F)CC2)C1)S(C)(=O)=O ZINC000257341017 570150631 /nfs/dbraw/zinc/15/06/31/570150631.db2.gz ZIMBDTQTBWXTII-NRFANRHFSA-N 1 0 460.615 4.288 40 0 JIABRO O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCC[N@H+](Cc3ccccc3)C2)c2ccccc2O1 ZINC000260822889 570159254 /nfs/dbraw/zinc/15/92/54/570159254.db2.gz BTIPBAICGAPUFA-RPLLCQBOSA-N 1 0 469.585 4.009 40 0 JIABRO Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000409235188 570179431 /nfs/dbraw/zinc/17/94/31/570179431.db2.gz YVUGZKGLZAZYEH-RGVLZGJSSA-N 1 0 450.495 4.303 40 0 JIABRO CSc1cccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC[NH+](C)C)n2)c1 ZINC000328963050 570179569 /nfs/dbraw/zinc/17/95/69/570179569.db2.gz BMCHXUKQHDFWQK-UHFFFAOYSA-N 1 0 463.529 4.325 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2c(Cl)cccc2C(F)(F)F)cc(-c2ccccn2)n1 ZINC000328975498 570180296 /nfs/dbraw/zinc/18/02/96/570180296.db2.gz FLAHNLPBSYBKNC-UHFFFAOYSA-N 1 0 450.896 4.162 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2c(Cl)cccc2C(F)(F)F)cc(-c2cccnc2)n1 ZINC000329038622 570182672 /nfs/dbraw/zinc/18/26/72/570182672.db2.gz RTKGBAHUJJLENF-UHFFFAOYSA-N 1 0 450.896 4.162 40 0 JIABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1Cl ZINC000001336024 194095107 /nfs/dbraw/zinc/09/51/07/194095107.db2.gz RJXCGFZTNOZDIW-IBGZPJMESA-N 1 0 496.995 4.471 40 0 JIABRO COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000003388233 194310966 /nfs/dbraw/zinc/31/09/66/194310966.db2.gz MUDUNFPDLTZLAO-UHFFFAOYSA-N 1 0 483.204 4.224 40 0 JIABRO CO[C@@H]1O[C@@H](COCc2ccccc2)[C@@H]([NH3+])[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000004758313 194395047 /nfs/dbraw/zinc/39/50/47/194395047.db2.gz WEEZXTYSZCCMIM-RKJAVHAZSA-N 1 0 463.574 4.073 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000006078307 194411881 /nfs/dbraw/zinc/41/18/81/194411881.db2.gz QGTYAWDSLRGKCO-UHFFFAOYSA-N 1 0 482.650 4.395 40 0 JIABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC ZINC000012635521 195067059 /nfs/dbraw/zinc/06/70/59/195067059.db2.gz GEQKMYHGSIUMMO-NRFANRHFSA-N 1 0 492.645 4.306 40 0 JIABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012707828 195093461 /nfs/dbraw/zinc/09/34/61/195093461.db2.gz PVGOXGQFCHEBGJ-NRFANRHFSA-N 1 0 464.566 4.064 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000006078258 520622271 /nfs/dbraw/zinc/62/22/71/520622271.db2.gz DAUDPFUIXRKHAK-UHFFFAOYSA-N 1 0 465.667 4.149 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccc(C)cc1 ZINC000006078362 520645939 /nfs/dbraw/zinc/64/59/39/520645939.db2.gz KQTWFCVDBKLQQD-UHFFFAOYSA-N 1 0 466.607 4.106 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000006078394 520646096 /nfs/dbraw/zinc/64/60/96/520646096.db2.gz HDOYUNYBCIAUSM-UHFFFAOYSA-N 1 0 452.624 4.386 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000006078388 520646610 /nfs/dbraw/zinc/64/66/10/520646610.db2.gz PFDARRZZADTIIV-UHFFFAOYSA-N 1 0 452.624 4.386 40 0 JIABRO CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000016688520 520718180 /nfs/dbraw/zinc/71/81/80/520718180.db2.gz DCDOPCHRMHHLKI-UHFFFAOYSA-N 1 0 493.000 4.437 40 0 JIABRO CCOc1ccc(NC(=S)N(CC[NH+](CC)CC)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 ZINC000006078390 521123400 /nfs/dbraw/zinc/12/34/00/521123400.db2.gz UCKKHLMQADDOEU-UHFFFAOYSA-N 1 0 482.650 4.476 40 0 JIABRO Cc1cc(C)cc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000044857233 524406870 /nfs/dbraw/zinc/40/68/70/524406870.db2.gz YSCMJQDJFWXYBM-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO Cc1ccc(CN(c2ccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2)S(C)(=O)=O)cc1 ZINC000044857354 524422468 /nfs/dbraw/zinc/42/24/68/524422468.db2.gz FOVLFKDXDHUMOP-UHFFFAOYSA-N 1 0 491.657 4.487 40 0 JIABRO Cc1cc(Cn2cc3c4c2cccc4[C@H](CC(C)C)[NH2+][C@H](C(=O)NCc2ccccn2)C3)no1 ZINC000049171923 524923357 /nfs/dbraw/zinc/92/33/57/524923357.db2.gz JURZJRWLXHCINQ-ZEQRLZLVSA-N 1 0 457.578 4.299 40 0 biogenic,in-vitro JIABRO Cc1cc(-c2ccccc2)cc(C)[n+]1-c1cccc(S(=O)(=O)NC2N=NC(=S)S2)c1 ZINC000016268908 526040994 /nfs/dbraw/zinc/04/09/94/526040994.db2.gz SKGLNCNBIDVUSS-UHFFFAOYSA-O 1 0 455.610 4.188 40 0 JIABRO O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000044857237 526705116 /nfs/dbraw/zinc/70/51/16/526705116.db2.gz JBGQULSRWQVYNY-UHFFFAOYSA-N 1 0 498.048 4.448 40 0 JIABRO [NH2+]=C(NC1=N[C@H](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C(=O)N1)Nc1ccccc1 ZINC000022607384 526827053 /nfs/dbraw/zinc/82/70/53/526827053.db2.gz XVNRUXQFENAPJE-CQSZACIVSA-N 1 0 452.824 4.019 40 0 JIABRO CCOc1cc(NC(=S)NCCC[NH+](C)C)c(OCC)cc1NC(=O)c1ccc(C)cc1 ZINC000006089669 554504171 /nfs/dbraw/zinc/50/41/71/554504171.db2.gz IPLVBVAGECHINQ-UHFFFAOYSA-N 1 0 458.628 4.283 40 0 JIABRO Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1 ZINC000006301398 554530106 /nfs/dbraw/zinc/53/01/06/554530106.db2.gz LUIGOZFRTFJAQZ-UHFFFAOYSA-N 1 0 454.615 4.112 40 0 JIABRO Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2cc1C ZINC000006320773 554530543 /nfs/dbraw/zinc/53/05/43/554530543.db2.gz FMUQXSIWEFLUQR-UHFFFAOYSA-N 1 0 454.615 4.112 40 0 JIABRO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1 ZINC000008831733 554723587 /nfs/dbraw/zinc/72/35/87/554723587.db2.gz QGXBYQDYUAPSET-UHFFFAOYSA-N 1 0 454.983 4.479 40 0 JIABRO O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009063211 554880737 /nfs/dbraw/zinc/88/07/37/554880737.db2.gz QMCSGVUFWZVUEH-UHFFFAOYSA-N 1 0 476.042 4.365 40 0 JIABRO CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495000 555406933 /nfs/dbraw/zinc/40/69/33/555406933.db2.gz LLKUXIIFVDUPNR-UKILVPOCSA-N 1 0 490.583 4.295 40 0 JIABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498540 555421487 /nfs/dbraw/zinc/42/14/87/555421487.db2.gz YKUFYAJXDLKIAY-LADGPHEKSA-N 1 0 464.614 4.144 40 0 JIABRO COc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)cc2c1 ZINC000013498609 555422353 /nfs/dbraw/zinc/42/23/53/555422353.db2.gz VNRGVYWLXWMZKA-QFIPXVFZSA-N 1 0 452.603 4.420 40 0 JIABRO COCCn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013498980 555426911 /nfs/dbraw/zinc/42/69/11/555426911.db2.gz RRTATDBJDPITGV-XMMPIXPASA-N 1 0 466.630 4.310 40 0 JIABRO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500600 555441819 /nfs/dbraw/zinc/44/18/19/555441819.db2.gz AXGSGEAOEVOEIT-RUZDIDTESA-N 1 0 494.640 4.227 40 0 JIABRO CC1CC[NH+](CCCNC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)CC1 ZINC000013670404 555561133 /nfs/dbraw/zinc/56/11/33/555561133.db2.gz AUPWXMLAXIIMLE-HHHXNRCGSA-N 1 0 465.663 4.355 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2ccc(C)c(C)c2)cc1 ZINC000010540425 555723969 /nfs/dbraw/zinc/72/39/69/555723969.db2.gz ALIDBEBQPWSCMD-UHFFFAOYSA-N 1 0 471.667 4.045 40 0 JIABRO COCCCNC(=O)c1ccccc1NC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000020241978 555737931 /nfs/dbraw/zinc/73/79/31/555737931.db2.gz AXSDCTCJYKQETP-UHFFFAOYSA-N 1 0 457.574 4.264 40 0 JIABRO COc1cccc(C[NH2+]CCSc2nnnn2-c2ccccc2)c1OCc1ccc(F)cc1 ZINC000022107844 555874615 /nfs/dbraw/zinc/87/46/15/555874615.db2.gz QVWGYXQTKMATRG-UHFFFAOYSA-N 1 0 465.554 4.271 40 0 JIABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCCC2)cc1)c1cccc(I)c1 ZINC000022715874 555947467 /nfs/dbraw/zinc/94/74/67/555947467.db2.gz SUMBBYQHXATIJX-UHFFFAOYSA-N 1 0 479.387 4.404 40 0 JIABRO Fc1ccc(Cn2nnnc2[C@H](c2ccccc2F)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929395 555981699 /nfs/dbraw/zinc/98/16/99/555981699.db2.gz VLTCVGABAUANGJ-DEOSSOPVSA-N 1 0 452.553 4.039 40 0 JIABRO COc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@]3(c4cccc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000015969183 556095296 /nfs/dbraw/zinc/09/52/96/556095296.db2.gz GFPWAQIHWBGSEM-SMVSGJMUSA-N 1 0 493.563 4.018 40 0 JIABRO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063852 556261135 /nfs/dbraw/zinc/26/11/35/556261135.db2.gz LQHDKOXUVPPQMJ-LADGPHEKSA-N 1 0 464.614 4.288 40 0 JIABRO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013065001 556263419 /nfs/dbraw/zinc/26/34/19/556263419.db2.gz YOYFEZKWDWKVER-QHCPKHFHSA-N 1 0 452.603 4.064 40 0 JIABRO CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019499546 556348954 /nfs/dbraw/zinc/34/89/54/556348954.db2.gz MMHVHGBOIJZLLZ-RUZDIDTESA-N 1 0 491.684 4.316 40 0 JIABRO CC1=C[C@@H](C[NH2+]CCN2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 ZINC000030883381 556387082 /nfs/dbraw/zinc/38/70/82/556387082.db2.gz GVJJNDSBOVPVTR-FUDKSRODSA-N 1 0 456.606 4.195 40 0 biogenic,in-vitro JIABRO CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](CC)CC3)cc2)cc1Br ZINC000032125091 556428651 /nfs/dbraw/zinc/42/86/51/556428651.db2.gz DWBAAOAIBBVIEF-UHFFFAOYSA-N 1 0 491.455 4.117 40 0 JIABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCCn3ccnc3)C[C@@H](c3ccccc3)N21 ZINC000035424182 560081128 /nfs/dbraw/zinc/08/11/28/560081128.db2.gz YSDNAYOWBAIYNF-VPIUVCPKSA-N 1 0 483.616 4.389 40 0 biogenic,in-vitro JIABRO CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3C[NH2+]C2CCN(C(C)=O)CC2)nc(-c2ccncc2)n1 ZINC000039960789 560085874 /nfs/dbraw/zinc/08/58/74/560085874.db2.gz KNCUHZQXSKVNQL-DMDYGQEQSA-N 1 0 490.696 4.221 40 0 biogenic,in-vitro JIABRO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)[NH2+][C@@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000064137019 569616353 /nfs/dbraw/zinc/61/63/53/569616353.db2.gz FBHMUIYEZZZGEI-IRYIGKPUSA-N 1 0 471.985 4.476 40 0 JIABRO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000033937303 569638917 /nfs/dbraw/zinc/63/89/17/569638917.db2.gz GGRPZQFCLBJSGP-PKTZIBPZSA-N 1 0 464.614 4.288 40 0 JIABRO O=C(CCc1ccc(F)cc1)Nc1ccc(N2N=C(c3ccco3)[C@]3(CCC[NH2+]C3)C2=O)cc1 ZINC000095101117 569721754 /nfs/dbraw/zinc/72/17/54/569721754.db2.gz MENPCZMQAJGBCI-AREMUKBSSA-N 1 0 460.509 4.111 40 0 JIABRO CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(CC[NH+]4CCC(CC)CC4)CC3)C2=O)cc1 ZINC000096900168 569743471 /nfs/dbraw/zinc/74/34/71/569743471.db2.gz JIRJJKJMIGSPJU-RUZDIDTESA-N 1 0 455.643 4.331 40 0 JIABRO CCOc1ccccc1C(=O)[C@H]1[C@H]2CCC[N@@H+]2[C@@]2(c3ccccc3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000102774607 569823567 /nfs/dbraw/zinc/82/35/67/569823567.db2.gz NXEUHYNOOZVOSO-MYUSXISISA-N 1 0 493.563 4.100 40 0 JIABRO Cc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@@H](C)C3)c(=O)[nH]c2c1C ZINC000222488001 569884726 /nfs/dbraw/zinc/88/47/26/569884726.db2.gz PYHODRSSOIBNIG-GYCJOSAFSA-N 1 0 460.557 4.140 40 0 JIABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1 ZINC000223215688 569903758 /nfs/dbraw/zinc/90/37/58/569903758.db2.gz JKSWLIBOFFKSNU-VXKWHMMOSA-N 1 0 462.648 4.406 40 0 JIABRO COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)cc1 ZINC000223251413 569904913 /nfs/dbraw/zinc/90/49/13/569904913.db2.gz CFYQSFCIFNQVOC-DHIUTWEWSA-N 1 0 464.591 4.052 40 0 JIABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 ZINC000223279061 569905989 /nfs/dbraw/zinc/90/59/89/569905989.db2.gz BDFHWGPPSMSYNT-RTWAWAEBSA-N 1 0 470.440 4.169 40 0 JIABRO Cc1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(=O)(=O)c2ccccc2)cc1C ZINC000224593320 569949828 /nfs/dbraw/zinc/94/98/28/569949828.db2.gz XHUBWPJQHVDQKW-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1CCC[NH+]1CCOCC1 ZINC000224598895 569949980 /nfs/dbraw/zinc/94/99/80/569949980.db2.gz LTILKWMNYIVAHH-FTJBHMTQSA-N 1 0 491.661 4.105 40 0 JIABRO CN(c1cccc(C(=O)NCc2cccc(C[NH+]3CCCC3)c2)c1)S(=O)(=O)c1ccccc1 ZINC000224635015 569951755 /nfs/dbraw/zinc/95/17/55/569951755.db2.gz ZDYYGQOHHDEMAS-UHFFFAOYSA-N 1 0 463.603 4.038 40 0 JIABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1 ZINC000224668121 569952942 /nfs/dbraw/zinc/95/29/42/569952942.db2.gz QCEDFBUSWKBFCZ-UHFFFAOYSA-N 1 0 463.603 4.403 40 0 JIABRO Cc1cccc(N(CCCC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)c1C ZINC000224693107 569953775 /nfs/dbraw/zinc/95/37/75/569953775.db2.gz NJPMOIGWTRYDFD-UHFFFAOYSA-N 1 0 471.667 4.152 40 0 JIABRO Cc1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(=O)(=O)c2ccccc2)cc1C ZINC000224759742 569956376 /nfs/dbraw/zinc/95/63/76/569956376.db2.gz XXPHEQIRXVVDMS-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO O=C(NCc1ccccc1C[NH+]1CCCC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000224777879 569957196 /nfs/dbraw/zinc/95/71/96/569957196.db2.gz OHXFTSPYLSBDLV-UHFFFAOYSA-N 1 0 490.069 4.431 40 0 JIABRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000224795963 569958011 /nfs/dbraw/zinc/95/80/11/569958011.db2.gz CTYZXFUANJVKRA-OAQYLSRUSA-N 1 0 498.476 4.450 40 0 JIABRO CCOC(=O)c1cc(NC(=S)NCc2ccc(OC3CC[NH+](C)CC3)cc2)ccc1Cl ZINC000225773378 570020894 /nfs/dbraw/zinc/02/08/94/570020894.db2.gz LKBGSWMBOHZXPY-UHFFFAOYSA-N 1 0 462.015 4.476 40 0 JIABRO CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](C1CCCC1)CC2=O ZINC000253401577 570096648 /nfs/dbraw/zinc/09/66/48/570096648.db2.gz NILXQJMDGGCSFF-XVKSFEOWSA-N 1 0 467.654 4.103 40 0 JIABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409055789 570111666 /nfs/dbraw/zinc/11/16/66/570111666.db2.gz QCINMAACUMBHNK-GWLUTCJNSA-O 1 0 469.348 4.018 40 0 JIABRO Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409055854 570111764 /nfs/dbraw/zinc/11/17/64/570111764.db2.gz LDLWTTSSDWZJBT-YIGBJAPESA-O 1 0 471.339 4.457 40 0 JIABRO CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCN(C(=O)[C@@H]([NH3+])Cc4ccc(O)cc4)C[C@@H]3C[C@H]21 ZINC000257212788 570111893 /nfs/dbraw/zinc/11/18/93/570111893.db2.gz CEYLDXHIPFJKSK-SXMYYFSHSA-N 1 0 470.997 4.081 40 0 JIABRO CCc1nccn1CCCOc1cccc(C[NH+]2CCC(O)(COc3ccc(F)cc3)CC2)c1 ZINC000257215006 570112562 /nfs/dbraw/zinc/11/25/62/570112562.db2.gz COGYVJHIPLUJNL-UHFFFAOYSA-N 1 0 467.585 4.460 40 0 JIABRO Cc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409058499 570112913 /nfs/dbraw/zinc/11/29/13/570112913.db2.gz PAASBQXCUOCVBJ-VTPLCQIWSA-O 1 0 453.349 4.318 40 0 JIABRO Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)CCC[NH+]3Cc4ccccc4C3)n2)nc1 ZINC000257219260 570113846 /nfs/dbraw/zinc/11/38/46/570113846.db2.gz DGEYXBJAFZITMS-RUZDIDTESA-N 1 0 469.589 4.497 40 0 JIABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409060543 570113866 /nfs/dbraw/zinc/11/38/66/570113866.db2.gz UIZJULOWWIFGGW-GXTRAYHQSA-O 1 0 462.957 4.063 40 0 JIABRO COc1ccc([C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409061452 570114455 /nfs/dbraw/zinc/11/44/55/570114455.db2.gz ZYJVWEPIXRPCTO-NGTVUAHZSA-O 1 0 469.348 4.018 40 0 JIABRO COc1ccccc1Oc1nccnc1[C@H]1CCCN(Cc2ccnc(N3CCCCC3)n2)C1 ZINC000257262506 570127185 /nfs/dbraw/zinc/12/71/85/570127185.db2.gz LLRQJMRPBDSZRS-FQEVSTJZSA-N 1 0 460.582 4.437 40 0 JIABRO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1(Cc2cccc(-c3cc(F)ccc3OC)c2)CCOCC1 ZINC000257265028 570127935 /nfs/dbraw/zinc/12/79/35/570127935.db2.gz LWZDBUVFMQXUJP-HSZRJFAPSA-N 1 0 454.586 4.441 40 0 JIABRO CCN(C(=O)c1cccc(Nc2ncccn2)c1)[C@H]1CCOC2(CCN(c3ccccn3)CC2)C1 ZINC000257281019 570132971 /nfs/dbraw/zinc/13/29/71/570132971.db2.gz ONIBGFBHCXTGJG-QHCPKHFHSA-N 1 0 472.593 4.296 40 0 JIABRO COc1ccc(C[N@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3ccc(F)c(Cl)c3)C[C@H]2NC(=O)OC(C)(C)C)cc1 ZINC000257283373 570133649 /nfs/dbraw/zinc/13/36/49/570133649.db2.gz OXZVEHQOMKHQEF-LUKWVAJMSA-N 1 0 494.991 4.394 40 0 JIABRO Cc1c(C)n(C[C@@H](O)C[N@@H+](C)Cc2ccc(OCCCN3CCCC3=O)cc2)c2ccccc12 ZINC000257298445 570137880 /nfs/dbraw/zinc/13/78/80/570137880.db2.gz RLQJJKQKDATDNZ-DEOSSOPVSA-N 1 0 463.622 4.142 40 0 JIABRO Cc1nccn1Cc1ccccc1C(=O)N1CC[N@@H+](C)C[C@@H](Cc2ccc3ncccc3c2)C1 ZINC000257307897 570140663 /nfs/dbraw/zinc/14/06/63/570140663.db2.gz TUOPUJFPFKTBHD-HSZRJFAPSA-N 1 0 453.590 4.035 40 0 JIABRO Cc1ccc(-c2csc(NC(=O)CN3CC[C@@]4(CCC[N@@H+]4CCc4ccccc4)[C@@H](O)C3)n2)cc1 ZINC000257322002 570145018 /nfs/dbraw/zinc/14/50/18/570145018.db2.gz WEFXKAMRMXTYFG-LSYYVWMOSA-N 1 0 490.673 4.201 40 0 JIABRO CC(=O)N1CCN([C@H]2CC[N@H+](Cc3ccc(C(C)(C)C)cc3OCc3ccccc3)CC[C@@H]2O)CC1 ZINC000257322111 570145027 /nfs/dbraw/zinc/14/50/27/570145027.db2.gz WEQOBCGQJYLWQF-NSOVKSMOSA-N 1 0 493.692 4.053 40 0 JIABRO Cc1cc(C(=O)N2CCC(Cc3cccc4cccnc43)CC2)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257333251 570148550 /nfs/dbraw/zinc/14/85/50/570148550.db2.gz YAVLGXSADUTYKA-UHFFFAOYSA-N 1 0 457.622 4.411 40 0 JIABRO CCN([C@@H]1CCOC2(CC[NH+](Cc3ccccc3-c3ccccc3F)CC2)C1)S(C)(=O)=O ZINC000257341018 570150657 /nfs/dbraw/zinc/15/06/57/570150657.db2.gz ZIMBDTQTBWXTII-OAQYLSRUSA-N 1 0 460.615 4.288 40 0 JIABRO Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)S(C)(=O)=O ZINC000260892654 570162048 /nfs/dbraw/zinc/16/20/48/570162048.db2.gz CCJVDZKBAVLDTA-LJQANCHMSA-N 1 0 478.058 4.105 40 0 JIABRO Cc1ccsc1C[N@@H+]1CC[C@@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@H]12 ZINC000306140868 570178601 /nfs/dbraw/zinc/17/86/01/570178601.db2.gz VFWRFHLWCYTSLY-WNCULLNHSA-N 1 0 475.662 4.433 40 0 JIABRO COc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)cc(OC)c1 ZINC000328979206 570180384 /nfs/dbraw/zinc/18/03/84/570180384.db2.gz GETOHKMNQBYHFA-UHFFFAOYSA-N 1 0 491.514 4.010 40 0 JIABRO C[NH+](C)CCNc1nc(Nc2cc(Cl)ccc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329015473 570181824 /nfs/dbraw/zinc/18/18/24/570181824.db2.gz NBMHEORDYPGNJB-UHFFFAOYSA-N 1 0 469.870 4.396 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2cc(F)ccc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329049548 570183044 /nfs/dbraw/zinc/18/30/44/570183044.db2.gz UPUJHGNTUALTTF-UHFFFAOYSA-N 1 0 467.442 4.271 40 0 JIABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000001374564 194109101 /nfs/dbraw/zinc/10/91/01/194109101.db2.gz RETVVOMMCVKTTJ-QHCPKHFHSA-N 1 0 462.554 4.060 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 ZINC000006193354 194419714 /nfs/dbraw/zinc/41/97/14/194419714.db2.gz MQTMMDRXVWIJSC-IBGZPJMESA-N 1 0 466.651 4.316 40 0 JIABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]CCO)C[C@@H](c3ccc(C(C)C)cc3)N21 ZINC000012603317 195048298 /nfs/dbraw/zinc/04/82/98/195048298.db2.gz DVXJQFFMIYDXKB-ZFILCQGISA-N 1 0 461.606 4.218 40 0 biogenic,in-vitro JIABRO O=C(Nc1ccccc1Cl)N(CC[NH+]1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000012711112 195095239 /nfs/dbraw/zinc/09/52/39/195095239.db2.gz FRKHNIYMRHXFEJ-UHFFFAOYSA-N 1 0 468.941 4.040 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)NCc1ccccc1 ZINC000006192980 520597106 /nfs/dbraw/zinc/59/71/06/520597106.db2.gz QGRNBSMGBJJTPG-UHFFFAOYSA-N 1 0 466.651 4.145 40 0 JIABRO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1c(F)cccc1Cl ZINC000016196289 522456894 /nfs/dbraw/zinc/45/68/94/522456894.db2.gz OXDQDNXFDPLKBJ-UHFFFAOYSA-N 1 0 478.973 4.046 40 0 JIABRO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000044875102 523783948 /nfs/dbraw/zinc/78/39/48/523783948.db2.gz OWMSPWYCVAWEAD-RUZDIDTESA-N 1 0 471.667 4.150 40 0 JIABRO COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000044882369 525024291 /nfs/dbraw/zinc/02/42/91/525024291.db2.gz ICGZOAPXGRRTAK-FQEVSTJZSA-N 1 0 485.650 4.354 40 0 JIABRO Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044874629 525526988 /nfs/dbraw/zinc/52/69/88/525526988.db2.gz OMIUYZIVBWQCHT-UHFFFAOYSA-N 1 0 483.678 4.476 40 0 JIABRO Cc1c(NC(=O)c2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000016249157 525860620 /nfs/dbraw/zinc/86/06/20/525860620.db2.gz LAIALMSJEKJGGC-UHFFFAOYSA-N 1 0 481.600 4.059 40 0 JIABRO CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC[NH+]3CCC(C)CC3)cc2)cc1 ZINC000013673610 526051406 /nfs/dbraw/zinc/05/14/06/526051406.db2.gz QRWCWRQDSDMYRH-UHFFFAOYSA-N 1 0 475.680 4.085 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)Nc3ccccc3)cc2c1 ZINC000000928145 553865522 /nfs/dbraw/zinc/86/55/22/553865522.db2.gz BYOXCVZUEDRPGP-UHFFFAOYSA-N 1 0 450.608 4.222 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC ZINC000006078328 554503463 /nfs/dbraw/zinc/50/34/63/554503463.db2.gz FUGNOHOSQQHKJB-UHFFFAOYSA-N 1 0 480.634 4.164 40 0 JIABRO Cc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c(C)c1 ZINC000006195338 554518362 /nfs/dbraw/zinc/51/83/62/554518362.db2.gz REDUKFLMFSLJDT-UHFFFAOYSA-N 1 0 466.607 4.024 40 0 JIABRO C[NH+](C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1cccc(Cl)c1 ZINC000006198461 554519409 /nfs/dbraw/zinc/51/94/09/554519409.db2.gz WLKCWKMNOGFQTR-UHFFFAOYSA-N 1 0 487.025 4.103 40 0 JIABRO Cc1cccc(CCN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=S)NCCC[NH+](C)C)c1 ZINC000006442783 554537259 /nfs/dbraw/zinc/53/72/59/554537259.db2.gz PEHCYXFSQHOAGP-UHFFFAOYSA-N 1 0 450.652 4.016 40 0 JIABRO CC[NH+]1CCN(c2cc3nc(C)n(Cc4ccccc4)c(=O)c3cc2NC(=O)c2ccccc2F)CC1 ZINC000013150755 555356321 /nfs/dbraw/zinc/35/63/21/555356321.db2.gz WOPJLGVIKBDAJE-UHFFFAOYSA-N 1 0 499.590 4.287 40 0 JIABRO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499306 555430385 /nfs/dbraw/zinc/43/03/85/555430385.db2.gz BPUVHDYMFIXGEP-UPVQGACJSA-N 1 0 464.614 4.288 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2cc(C)cc(C)c2)cc1 ZINC000013668788 555558075 /nfs/dbraw/zinc/55/80/75/555558075.db2.gz SBYJEJJEWAEVJW-UHFFFAOYSA-N 1 0 471.667 4.045 40 0 JIABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCC(C)CC3)ccc2C)cc1C ZINC000013675245 555566422 /nfs/dbraw/zinc/56/64/22/555566422.db2.gz DXFXRGWTYHIFMP-UHFFFAOYSA-N 1 0 457.640 4.264 40 0 JIABRO CS(=O)(=O)N(Cc1ccc(C(=O)NCCC[NH+]2CCCC2)cc1)c1cccc(Cl)c1Cl ZINC000010450183 555716702 /nfs/dbraw/zinc/71/67/02/555716702.db2.gz GAVAUTNYKXYMLM-UHFFFAOYSA-N 1 0 484.449 4.175 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2ccccc2Cl)cc1 ZINC000010540441 555724025 /nfs/dbraw/zinc/72/40/25/555724025.db2.gz ULAWHOKXAQQXQO-UHFFFAOYSA-N 1 0 478.058 4.082 40 0 JIABRO Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000014277180 555785446 /nfs/dbraw/zinc/78/54/46/555785446.db2.gz LYXDYYUNOVSCTD-UHFFFAOYSA-N 1 0 474.630 4.209 40 0 JIABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(Cl)nc1 ZINC000022108076 555875061 /nfs/dbraw/zinc/87/50/61/555875061.db2.gz UBVYQJYIWIKJDH-UHFFFAOYSA-N 1 0 482.997 4.180 40 0 JIABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCC2)cc1)c1cccc(I)c1 ZINC000022575129 555938703 /nfs/dbraw/zinc/93/87/03/555938703.db2.gz IYTYRVHPMDYUET-UHFFFAOYSA-N 1 0 465.360 4.014 40 0 JIABRO CCOc1cc(CNCC[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000023471895 556073954 /nfs/dbraw/zinc/07/39/54/556073954.db2.gz MYZZLOZYKBCCNN-OAHLLOKOSA-N 1 0 471.823 4.140 40 0 JIABRO O[C@@H](COc1ccc(Br)cc1)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000024363909 556129974 /nfs/dbraw/zinc/12/99/74/556129974.db2.gz ACRIRRBCJJVKKW-GOSISDBHSA-N 1 0 459.306 4.030 40 0 JIABRO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064753 556262863 /nfs/dbraw/zinc/26/28/63/556262863.db2.gz IKBVKFZUSCNXIQ-QHCPKHFHSA-N 1 0 452.603 4.064 40 0 JIABRO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064752 556262933 /nfs/dbraw/zinc/26/29/33/556262933.db2.gz IKBVKFZUSCNXIQ-HSZRJFAPSA-N 1 0 452.603 4.064 40 0 JIABRO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013065000 556263301 /nfs/dbraw/zinc/26/33/01/556263301.db2.gz YOYFEZKWDWKVER-HSZRJFAPSA-N 1 0 452.603 4.064 40 0 JIABRO OCCOCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000019366142 556345792 /nfs/dbraw/zinc/34/57/92/556345792.db2.gz BQVKHSWJSBZCTN-UHFFFAOYSA-N 1 0 481.584 4.325 40 0 JIABRO CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019499545 556348848 /nfs/dbraw/zinc/34/88/48/556348848.db2.gz MMHVHGBOIJZLLZ-VWLOTQADSA-N 1 0 491.684 4.316 40 0 JIABRO CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019499540 556349053 /nfs/dbraw/zinc/34/90/53/556349053.db2.gz HOSUVFGTXUUVGW-RUZDIDTESA-N 1 0 491.684 4.316 40 0 JIABRO C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000061997535 569609758 /nfs/dbraw/zinc/60/97/58/569609758.db2.gz ACXRFOZINXTJCC-KLRIDBMASA-N 1 0 478.555 4.112 40 0 JIABRO O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1CCCC[N@@H+]1[C@]21c2ccccc2N(Cc2ccc(F)cc2)C1=O ZINC000100202100 569755216 /nfs/dbraw/zinc/75/52/16/569755216.db2.gz XBBKJXQYCRFCCP-CPBHOCDRSA-N 1 0 495.554 4.242 40 0 JIABRO C[C@]12C[C@H](CC(C)(C)C1)[N@H+](Cc1c([O-])c(C[NH+]3CCN(c4ccccc4)CC3)coc1=O)C2 ZINC000101363715 569794335 /nfs/dbraw/zinc/79/43/35/569794335.db2.gz DRHILAFDRGWNIH-CUNXSJBXSA-N 1 0 451.611 4.068 40 0 JIABRO COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)c1 ZINC000223251818 569904929 /nfs/dbraw/zinc/90/49/29/569904929.db2.gz VKBSSCITRIUWEI-GOTSBHOMSA-N 1 0 464.591 4.052 40 0 JIABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 ZINC000223278826 569905977 /nfs/dbraw/zinc/90/59/77/569905977.db2.gz WCRZICWLHTVREZ-RTWAWAEBSA-N 1 0 470.440 4.169 40 0 JIABRO CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000223964051 569928707 /nfs/dbraw/zinc/92/87/07/569928707.db2.gz YYFDTQZIAJNHIZ-DNQXCXABSA-N 1 0 454.559 4.403 40 0 JIABRO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O ZINC000224510751 569946796 /nfs/dbraw/zinc/94/67/96/569946796.db2.gz DASGJCGEZGSFGB-JOCHJYFZSA-N 1 0 498.476 4.450 40 0 JIABRO CS(=O)(=O)N(CCCC(=O)NCc1cccc(C[NH+]2CCCC2)c1)c1cc(Cl)ccc1Cl ZINC000224614717 569950842 /nfs/dbraw/zinc/95/08/42/569950842.db2.gz VUCDKIWKYBPIDG-UHFFFAOYSA-N 1 0 498.476 4.452 40 0 JIABRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000224632005 569951568 /nfs/dbraw/zinc/95/15/68/569951568.db2.gz VQLPVKAOVZLGFF-QFIPXVFZSA-N 1 0 478.058 4.105 40 0 JIABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)c1cc(Cl)ccc1Cl ZINC000224658251 569952509 /nfs/dbraw/zinc/95/25/09/569952509.db2.gz GJXDYKBMABARLB-UHFFFAOYSA-N 1 0 484.449 4.062 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CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)C[NH+]2CCCC2)CC[C@@H]1Oc1cccc(Cl)c1 ZINC000257239358 570120070 /nfs/dbraw/zinc/12/00/70/570120070.db2.gz HOYHGJVVLGSDPM-DHLKQENFSA-N 1 0 484.040 4.080 40 0 JIABRO COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[N@H+](CC(=O)NC(c4ccccc4)c4ccccc4)C[C@@H]32)cc1 ZINC000257246629 570121985 /nfs/dbraw/zinc/12/19/85/570121985.db2.gz IVAGRZJZQJPKJL-MPFGFTFXSA-N 1 0 497.639 4.237 40 0 JIABRO COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)CN(C)Cc3ccccc3F)C2)o1 ZINC000257249145 570122902 /nfs/dbraw/zinc/12/29/02/570122902.db2.gz JGZSXBSTUHGWMI-OAQYLSRUSA-N 1 0 451.542 4.251 40 0 JIABRO O=C(CN1CC[C@@]2(CCC[N@@H+]2CCc2ccccc2)[C@@H](O)C1)Nc1nc(-c2ccc(F)cc2)cs1 ZINC000257266153 570128405 /nfs/dbraw/zinc/12/84/05/570128405.db2.gz MBUNBRMWTMMADE-IGKIAQTJSA-N 1 0 494.636 4.032 40 0 JIABRO CC(=O)Nc1ccc(NC(=O)C[N@@H+]2CC[C@@]3(C)[C@@H]2CCCCC(=O)N3Cc2ccccc2)cc1 ZINC000257273479 570130791 /nfs/dbraw/zinc/13/07/91/570130791.db2.gz NGTNZRWHSLNWSJ-IGKIAQTJSA-N 1 0 462.594 4.019 40 0 JIABRO 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Cc1ccc(N([C@H](C)C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(C)(=O)=O)cc1Cl ZINC000260888483 570161726 /nfs/dbraw/zinc/16/17/26/570161726.db2.gz OUJRDMHCOHMUNP-LJQANCHMSA-N 1 0 478.058 4.105 40 0 JIABRO C[NH+](C)CCNc1nc(Nc2ccccc2Br)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329023474 570182056 /nfs/dbraw/zinc/18/20/56/570182056.db2.gz OUBXOYZEJOFPKU-UHFFFAOYSA-N 1 0 496.331 4.366 40 0 JIABRO CCc1cccc(C)c1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC[NH+](C)C)n1 ZINC000329033261 570182522 /nfs/dbraw/zinc/18/25/22/570182522.db2.gz QSGFFWXCANDRKW-UHFFFAOYSA-N 1 0 459.516 4.474 40 0 JIABRO COc1cc(NC(=[NH2+])Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)cc(OC)c1 ZINC000009938363 195028603 /nfs/dbraw/zinc/02/86/03/195028603.db2.gz QMAGOTLTYNJJCB-UHFFFAOYSA-N 1 0 468.564 4.148 40 0 JIABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000012709813 195094477 /nfs/dbraw/zinc/09/44/77/195094477.db2.gz PGFIGEWBZZGQDU-FQEVSTJZSA-N 1 0 494.592 4.072 40 0 JIABRO CC[NH+](CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 ZINC000022534107 520752789 /nfs/dbraw/zinc/75/27/89/520752789.db2.gz JWBGWIJQCXDHSG-UHFFFAOYSA-N 1 0 478.058 4.362 40 0 JIABRO CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)c2)CC1 ZINC000044872110 521030767 /nfs/dbraw/zinc/03/07/67/521030767.db2.gz LLDPEXKGGIXDQA-UHFFFAOYSA-N 1 0 490.069 4.286 40 0 JIABRO CCc1ccccc1NC(=S)N(CCC[NH+](C)C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000006135453 521907988 /nfs/dbraw/zinc/90/79/88/521907988.db2.gz GRWXXSDJDKEYLT-UHFFFAOYSA-N 1 0 482.650 4.258 40 0 JIABRO CCc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000044857339 523959218 /nfs/dbraw/zinc/95/92/18/523959218.db2.gz CDEWLCCNWAOBJR-UHFFFAOYSA-N 1 0 491.657 4.357 40 0 JIABRO Cc1ccccc1CN(c1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1)S(C)(=O)=O ZINC000044857359 525132726 /nfs/dbraw/zinc/13/27/26/525132726.db2.gz CVOQGRMLLFZBFZ-UHFFFAOYSA-N 1 0 491.657 4.487 40 0 JIABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(Cl)c(Cl)c1 ZINC000044873925 525149731 /nfs/dbraw/zinc/14/97/31/525149731.db2.gz SYDFOONUXSDUJE-UHFFFAOYSA-N 1 0 484.449 4.062 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c2ccc(F)cc2)cc1 ZINC000044857276 525504547 /nfs/dbraw/zinc/50/45/47/525504547.db2.gz CSNNZERXXNQNOA-UHFFFAOYSA-N 1 0 495.620 4.242 40 0 JIABRO O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000044857344 526705193 /nfs/dbraw/zinc/70/51/93/526705193.db2.gz IEXLVIZBNPSWPX-UHFFFAOYSA-N 1 0 498.048 4.448 40 0 JIABRO O=C(NCCC[NH+]1CCCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000013672904 527665748 /nfs/dbraw/zinc/66/57/48/527665748.db2.gz ZGDOMXJWFQGHNM-AREMUKBSSA-N 1 0 451.636 4.457 40 0 JIABRO COc1ccc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498722 555423860 /nfs/dbraw/zinc/42/38/60/555423860.db2.gz ZBFSQKYNNKNOPS-UPVQGACJSA-N 1 0 480.613 4.017 40 0 JIABRO COCCn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499109 555428089 /nfs/dbraw/zinc/42/80/89/555428089.db2.gz ZYQZAGYGWINKHT-DEOSSOPVSA-N 1 0 466.630 4.310 40 0 JIABRO CCC[C@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500089 555436505 /nfs/dbraw/zinc/43/65/05/555436505.db2.gz AIMILACGFWMJOW-HSZRJFAPSA-N 1 0 494.640 4.371 40 0 JIABRO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 ZINC000013500182 555437221 /nfs/dbraw/zinc/43/72/21/555437221.db2.gz DGKIKIAKZDCIHA-ZCYQVOJMSA-N 1 0 494.640 4.378 40 0 JIABRO CCN(c1ccc(C(=O)NCCC[NH+]2CCC(C)CC2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000013632002 555541795 /nfs/dbraw/zinc/54/17/95/555541795.db2.gz OTYJRDFEQDFMSM-UHFFFAOYSA-N 1 0 489.707 4.476 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2ccc(Cl)cc2)cc1 ZINC000013649217 555553579 /nfs/dbraw/zinc/55/35/79/555553579.db2.gz LASAHCPDJMCDRB-UHFFFAOYSA-N 1 0 478.058 4.226 40 0 JIABRO CS(=O)(=O)N(Cc1ccc(C(=O)NCC[NH+]2CCCCC2)cc1)c1cccc(Cl)c1Cl ZINC000013681347 555574277 /nfs/dbraw/zinc/57/42/77/555574277.db2.gz IMKYHJYTFWVASI-UHFFFAOYSA-N 1 0 484.449 4.175 40 0 JIABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000010456703 555717297 /nfs/dbraw/zinc/71/72/97/555717297.db2.gz GKJHBCHOKHICOR-UHFFFAOYSA-N 1 0 490.069 4.431 40 0 JIABRO COc1ccc(-c2c[nH]nc2-c2ccc(OCC[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)cc2O)cc1 ZINC000011866405 555842229 /nfs/dbraw/zinc/84/22/29/555842229.db2.gz NSBJRYSKLKEOEM-PZJWPPBQSA-N 1 0 498.583 4.118 40 0 JIABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)c1 ZINC000021595327 555853321 /nfs/dbraw/zinc/85/33/21/555853321.db2.gz XTWBJTGACULKCE-UHFFFAOYSA-N 1 0 497.551 4.251 40 0 JIABRO COc1cccc(C[N@@H+]2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCc4ccccc4)cc3)C2)c1 ZINC000015671884 555929071 /nfs/dbraw/zinc/92/90/71/555929071.db2.gz BRMDNTZMXCEQGM-KAYWLYCHSA-N 1 0 460.574 4.030 40 0 biogenic,in-vitro JIABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCC2)cc1)c1ccccc1I ZINC000022575123 555938631 /nfs/dbraw/zinc/93/86/31/555938631.db2.gz DSLNAYNDWJTKNI-UHFFFAOYSA-N 1 0 465.360 4.014 40 0 JIABRO Clc1ccc([C@H](c2nnnn2Cc2cccs2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929771 555982334 /nfs/dbraw/zinc/98/23/34/555982334.db2.gz AIKBCCDJUQLJKQ-JOCHJYFZSA-N 1 0 457.047 4.476 40 0 JIABRO COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]CCN4CCOCC4)C=C3C)o2)cc1 ZINC000030883199 556386955 /nfs/dbraw/zinc/38/69/55/556386955.db2.gz KQSXDQKTGSPAMQ-LSQMVHIFSA-N 1 0 468.642 4.064 40 0 biogenic,in-vitro JIABRO COc1ccc(NC(=O)N2CCC(O)(c3csc(CN4CCc5ccccc5C4)n3)CC2)cc1 ZINC000225474398 560043028 /nfs/dbraw/zinc/04/30/28/560043028.db2.gz GXRDEOPCJJBQJO-UHFFFAOYSA-N 1 0 478.618 4.226 40 0 biogenic,in-vitro JIABRO COc1cc2c(cc1OCC1CC[NH+](CO)CC1)ncnc2Nc1ccc(Br)cc1F ZINC000077301097 569705823 /nfs/dbraw/zinc/70/58/23/569705823.db2.gz DOKXHMPUAQBETB-UHFFFAOYSA-N 1 0 491.361 4.324 40 0 in-vitro JIABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000223379393 569909369 /nfs/dbraw/zinc/90/93/69/569909369.db2.gz VLGZOYBWDHNYIN-SVBPBHIXSA-N 1 0 489.689 4.395 40 0 JIABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000223852792 569925149 /nfs/dbraw/zinc/92/51/49/569925149.db2.gz JGQLZQLGFRPCSW-FTJBHMTQSA-N 1 0 491.661 4.105 40 0 JIABRO C[C@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O ZINC000224508685 569946726 /nfs/dbraw/zinc/94/67/26/569946726.db2.gz HVCMTDWJVSHHSZ-MRXNPFEDSA-N 1 0 484.449 4.060 40 0 JIABRO Cc1ccccc1N(CC(=O)NCc1cccc(C[NH+]2CCCC2)c1)S(=O)(=O)c1ccccc1 ZINC000224592864 569949821 /nfs/dbraw/zinc/94/98/21/569949821.db2.gz LMXPIZRVBDXICF-UHFFFAOYSA-N 1 0 477.630 4.103 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)c2cccc(C)c2)cc1 ZINC000224595913 569949921 /nfs/dbraw/zinc/94/99/21/569949921.db2.gz COOLQHHMRBMHKV-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1CCC[NH+]1CCOCC1 ZINC000224598942 569949990 /nfs/dbraw/zinc/94/99/90/569949990.db2.gz LTILKWMNYIVAHH-IZZNHLLZSA-N 1 0 491.661 4.105 40 0 JIABRO CN(c1ccc(C(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1)S(=O)(=O)c1cccs1 ZINC000224617510 569950936 /nfs/dbraw/zinc/95/09/36/569950936.db2.gz IUCGQJNXMGXBMN-UHFFFAOYSA-N 1 0 469.632 4.099 40 0 JIABRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O ZINC000224631773 569951523 /nfs/dbraw/zinc/95/15/23/569951523.db2.gz UYNXKLQXWMOJIC-QFIPXVFZSA-N 1 0 498.476 4.450 40 0 JIABRO CC[C@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000224631929 569951587 /nfs/dbraw/zinc/95/15/87/569951587.db2.gz JLZNFRYESSWPIZ-JOCHJYFZSA-N 1 0 498.476 4.450 40 0 JIABRO O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224647833 569952127 /nfs/dbraw/zinc/95/21/27/569952127.db2.gz ZWNISYINRGYCHB-UHFFFAOYSA-N 1 0 477.630 4.184 40 0 JIABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000224676463 569953281 /nfs/dbraw/zinc/95/32/81/569953281.db2.gz XNVUKLIZLVPPAT-UHFFFAOYSA-N 1 0 490.069 4.043 40 0 JIABRO CSc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1C(=O)N1CCCC1 ZINC000224679192 569953381 /nfs/dbraw/zinc/95/33/81/569953381.db2.gz DEJSYUKVAYQOCK-UHFFFAOYSA-N 1 0 487.691 4.109 40 0 JIABRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O ZINC000224692105 569953699 /nfs/dbraw/zinc/95/36/99/569953699.db2.gz HGZHPXNABZILAI-QHCPKHFHSA-N 1 0 496.048 4.326 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)c2ccccc2F)cc1 ZINC000224763621 569956645 /nfs/dbraw/zinc/95/66/45/569956645.db2.gz DNDCGJRSEBGBNR-UHFFFAOYSA-N 1 0 495.620 4.242 40 0 JIABRO C[C@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000224775365 569957071 /nfs/dbraw/zinc/95/70/71/569957071.db2.gz XONSIXCZMLMTEE-MRXNPFEDSA-N 1 0 484.449 4.060 40 0 JIABRO Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000224777238 569957099 /nfs/dbraw/zinc/95/70/99/569957099.db2.gz ONGLVIOEKXHUGN-UHFFFAOYSA-N 1 0 463.603 4.322 40 0 JIABRO C[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000224794854 569957902 /nfs/dbraw/zinc/95/79/02/569957902.db2.gz OUHFAEHIDGGWQI-INIZCTEOSA-N 1 0 484.449 4.060 40 0 JIABRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000224832604 569959545 /nfs/dbraw/zinc/95/95/45/569959545.db2.gz NSKFYCJRAJKTTL-HSZRJFAPSA-N 1 0 478.058 4.187 40 0 JIABRO COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cc[nH+]cc1 ZINC000225661718 570013193 /nfs/dbraw/zinc/01/31/93/570013193.db2.gz GPIJYBDGLOVHRJ-FTJBHMTQSA-N 1 0 498.612 4.277 40 0 JIABRO O=C(NCCSc1n[nH]c(-c2ccccc2)n1)[C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000225904183 570026777 /nfs/dbraw/zinc/02/67/77/570026777.db2.gz NNBMKAZGPSRKGN-IBGZPJMESA-N 1 0 456.015 4.246 40 0 JIABRO Cc1ccccc1C[N@@H+](C)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2)CC[C@H]1NC(=O)OC(C)(C)C ZINC000257210590 570111336 /nfs/dbraw/zinc/11/13/36/570111336.db2.gz BVHGVGWIPGJBNN-LWSSLDFYSA-N 1 0 458.574 4.430 40 0 JIABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409055106 570111377 /nfs/dbraw/zinc/11/13/77/570111377.db2.gz JUDIJXJSLCPUSF-OCZZZQCFSA-O 1 0 462.957 4.063 40 0 JIABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409055108 570111408 /nfs/dbraw/zinc/11/14/08/570111408.db2.gz JUDIJXJSLCPUSF-SEKQKOPYSA-O 1 0 462.957 4.063 40 0 JIABRO COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)CN(C)Cc3ccc(F)cc3)C2)o1 ZINC000257213477 570112018 /nfs/dbraw/zinc/11/20/18/570112018.db2.gz CHSSKMZRVINOSJ-OAQYLSRUSA-N 1 0 451.542 4.251 40 0 JIABRO O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@H](Cc2cncc3ccccc32)CC1 ZINC000257213939 570112191 /nfs/dbraw/zinc/11/21/91/570112191.db2.gz CJUAHDGIMBSGCV-QHCPKHFHSA-N 1 0 473.617 4.431 40 0 JIABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccccc2)cc1 ZINC000409057875 570112684 /nfs/dbraw/zinc/11/26/84/570112684.db2.gz WXVIVKWBLHNFRM-NGTVUAHZSA-O 1 0 453.349 4.318 40 0 JIABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409058616 570113066 /nfs/dbraw/zinc/11/30/66/570113066.db2.gz UAGVGJPOOZJILN-KAYWLYCHSA-O 1 0 469.609 4.166 40 0 JIABRO Cc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409059083 570113166 /nfs/dbraw/zinc/11/31/66/570113166.db2.gz OWVBHVBNAFCFEI-GWLUTCJNSA-O 1 0 453.349 4.318 40 0 JIABRO COc1ccc([C@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409062061 570114794 /nfs/dbraw/zinc/11/47/94/570114794.db2.gz MSIUJJMIZYFYGJ-QEBPDZNZSA-O 1 0 483.375 4.327 40 0 JIABRO CC(C)c1nccn1CCC(=O)N1CCCC[C@@H]1C1CCN(C(=O)Cc2ccccc2F)CC1 ZINC000257256800 570125250 /nfs/dbraw/zinc/12/52/50/570125250.db2.gz KMZFXLYPSVALOA-XMMPIXPASA-N 1 0 468.617 4.398 40 0 JIABRO Cc1nccn1Cc1ccccc1C(=O)N1CC[N@@H+](C)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257259079 570125996 /nfs/dbraw/zinc/12/59/96/570125996.db2.gz KWTITHZNCBROID-JOCHJYFZSA-N 1 0 453.590 4.035 40 0 JIABRO CC1(C(=O)N2CCC3(CC2)CC(=O)NC[C@H]3c2ccccc2)CC[NH+](Cc2ccccc2)CC1 ZINC000257264850 570127940 /nfs/dbraw/zinc/12/79/40/570127940.db2.gz LWGLIIZEKIPSAW-VWLOTQADSA-N 1 0 459.634 4.201 40 0 JIABRO C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)[NH2+][C@@H]1CCCC[C@@H]2N3C(=O)c1cccc(-c2cncnc2)n1 ZINC000257269524 570129531 /nfs/dbraw/zinc/12/95/31/570129531.db2.gz MQIXJSQXRWYPIK-FTGRUMRQSA-N 1 0 453.590 4.285 40 0 JIABRO COc1ccccc1[C@@H]1CN(C(=O)C2(Cc3ccccc3)CC[NH+](C)CC2)C[C@]12CCCCC(=O)N2 ZINC000257290362 570135756 /nfs/dbraw/zinc/13/57/56/570135756.db2.gz QCQYAHNZRLHBQW-SETSBSEESA-N 1 0 489.660 4.005 40 0 JIABRO CC(=O)NCC[NH2+][C@H]1CCC[C@@H]2[C@H]1[C@@H](c1ccc(Cl)cc1)CC(=O)N2CCc1ccccc1 ZINC000257302163 570139000 /nfs/dbraw/zinc/13/90/00/570139000.db2.gz SBTKFIDOAGFRKT-RAKSCHNQSA-N 1 0 468.041 4.162 40 0 JIABRO CC(=O)Nc1ccc(NC(=O)C[N@@H+]2[C@H](Cc3ccccc3)C[C@H]3[C@H]2CCCCCN3C(C)=O)cc1 ZINC000257312890 570142411 /nfs/dbraw/zinc/14/24/11/570142411.db2.gz UQBXMBPODGFCOY-PFBJBMPXSA-N 1 0 476.621 4.060 40 0 JIABRO Cc1ccc(Oc2ncccc2C(=O)N2CC[N@@H+](C)C[C@H](Cc3cccc4cccnc43)C2)cn1 ZINC000257313197 570142446 /nfs/dbraw/zinc/14/24/46/570142446.db2.gz URJMIVLZHZLCRK-NRFANRHFSA-N 1 0 467.573 4.372 40 0 JIABRO Cc1cc(C(=O)N(C)C)nc([C@]2(C)CCC[N@H+](Cc3ccccc3OCc3ccccn3)C2)n1 ZINC000257314590 570142865 /nfs/dbraw/zinc/14/28/65/570142865.db2.gz UXQSCHULRZQBFU-HHHXNRCGSA-N 1 0 459.594 4.015 40 0 JIABRO C[N@H+](CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2)CC[C@H]1NC(=O)OC(C)(C)C ZINC000257317628 570143828 /nfs/dbraw/zinc/14/38/28/570143828.db2.gz VKOOBPZPKLKPPT-LWSSLDFYSA-N 1 0 458.574 4.164 40 0 JIABRO C[NH+](C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2ccncc2)n1 ZINC000328979989 570180452 /nfs/dbraw/zinc/18/04/52/570180452.db2.gz GJWVMQARHNMURV-UHFFFAOYSA-N 1 0 470.421 4.137 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(-c2ccccn2)n1 ZINC000328985660 570180629 /nfs/dbraw/zinc/18/06/29/570180629.db2.gz HTTNOSJGBREOBF-UHFFFAOYSA-N 1 0 450.896 4.162 40 0 JIABRO Cc1cc(Br)cc(C)c1Nc1cc(-c2ccccc2)nc(NCCC[NH+](C)C)n1 ZINC000328989642 570180818 /nfs/dbraw/zinc/18/08/18/570180818.db2.gz ILARVOABFOEAHK-UHFFFAOYSA-N 1 0 454.416 4.474 40 0 JIABRO C[NH+](C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2cccnc2)n1 ZINC000328997269 570180958 /nfs/dbraw/zinc/18/09/58/570180958.db2.gz JNJSWYKNASSPAT-UHFFFAOYSA-N 1 0 470.421 4.137 40 0 JIABRO C[NH+](C)CCCNc1nc(NCc2cc(F)cc(F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329012690 570181642 /nfs/dbraw/zinc/18/16/42/570181642.db2.gz MMEALIMARCIHTN-UHFFFAOYSA-N 1 0 481.469 4.140 40 0 JIABRO COc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)c(OC)c1 ZINC000329023526 570182045 /nfs/dbraw/zinc/18/20/45/570182045.db2.gz OUQBZGFYBQLHSR-UHFFFAOYSA-N 1 0 491.514 4.010 40 0 JIABRO COC(=O)c1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)cc1 ZINC000329028005 570182343 /nfs/dbraw/zinc/18/23/43/570182343.db2.gz PTUCCLPFUCIJCP-UHFFFAOYSA-N 1 0 489.498 4.936 40 0 JIABRO C[NH+](C)CCCNc1nc(NCc2cccc(F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329063799 570183466 /nfs/dbraw/zinc/18/34/66/570183466.db2.gz XFERZRVBXLPWPR-UHFFFAOYSA-N 1 0 463.479 4.001 40 0 JIABRO COc1ccc(Cn2nnnc2[C@@H](c2ccc3ncccc3c2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000001328046 194088306 /nfs/dbraw/zinc/08/83/06/194088306.db2.gz YQZJAAMEMNOIMU-MUUNZHRXSA-N 1 0 497.647 4.318 40 0 JIABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1cccc(Cl)c1 ZINC000001336031 194095272 /nfs/dbraw/zinc/09/52/72/194095272.db2.gz MOPIUCRRIJJCJH-OAQYLSRUSA-N 1 0 496.995 4.471 40 0 JIABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374753 194109007 /nfs/dbraw/zinc/10/90/07/194109007.db2.gz ILKZSLHZJJPWGT-RUZDIDTESA-N 1 0 484.560 4.318 40 0 JIABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000001374763 194109084 /nfs/dbraw/zinc/10/90/84/194109084.db2.gz LENVKFUZNZLGIO-QHCPKHFHSA-N 1 0 462.554 4.060 40 0 JIABRO CC[NH+](CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(Cl)cc2)cc1OC ZINC000004212663 194384959 /nfs/dbraw/zinc/38/49/59/194384959.db2.gz VZNJZQAFQDEJOO-UHFFFAOYSA-N 1 0 468.381 4.091 40 0 in-man JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000006193182 194419800 /nfs/dbraw/zinc/41/98/00/194419800.db2.gz FBOIVFWCMHWHMY-UHFFFAOYSA-N 1 0 484.641 4.284 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1cccc(Cl)c1 ZINC000012709974 195094351 /nfs/dbraw/zinc/09/43/51/195094351.db2.gz TVIYVZMIWCLGCD-UHFFFAOYSA-N 1 0 484.984 4.329 40 0 JIABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012709852 195094495 /nfs/dbraw/zinc/09/44/95/195094495.db2.gz KDARYAOPZAQNNU-NRFANRHFSA-N 1 0 494.592 4.072 40 0 JIABRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000020636848 195191822 /nfs/dbraw/zinc/19/18/22/195191822.db2.gz QCJSNZGQLVIIDL-IZZNHLLZSA-N 1 0 483.568 4.030 40 0 JIABRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@H]1c1cccc(Oc2ccccc2)c1 ZINC000020674773 195199361 /nfs/dbraw/zinc/19/93/61/195199361.db2.gz IRJWTERUMDEEJO-RPBOFIJWSA-N 1 0 469.541 4.243 40 0 JIABRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cc(C)cc(C)c1)S(C)(=O)=O ZINC000224844819 195466349 /nfs/dbraw/zinc/46/63/49/195466349.db2.gz AUJCMZNSZSWFDW-VWLOTQADSA-N 1 0 471.667 4.150 40 0 JIABRO O=C(c1ccnn1-c1ccc2ccc(-c3ccc(F)cc3)cn21)N1CCN(c2cc[nH+]cc2)CC1 ZINC000096155286 129979450 /nfs/dbraw/zinc/97/94/50/129979450.db2.gz OOANNVQEJLCADA-UHFFFAOYSA-N 1 0 466.520 4.289 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1cccc(C)c1 ZINC000006078366 520647032 /nfs/dbraw/zinc/64/70/32/520647032.db2.gz MDJWLKYROAPZMD-UHFFFAOYSA-N 1 0 466.607 4.106 40 0 JIABRO CC1CC[NH+](CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 ZINC000013670305 521007611 /nfs/dbraw/zinc/00/76/11/521007611.db2.gz MAKIQJUBLCHDLG-SANMLTNESA-N 1 0 451.636 4.313 40 0 JIABRO CCc1ccccc1NC(=S)N(CC[NH+](CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000006135473 521909177 /nfs/dbraw/zinc/90/91/77/521909177.db2.gz VSLYMQPBPAUMFR-UHFFFAOYSA-N 1 0 494.661 4.403 40 0 JIABRO COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C[NH+]2CCC(C)CC2)cc1 ZINC000044882363 525025406 /nfs/dbraw/zinc/02/54/06/525025406.db2.gz ISXZCYLNZAOSRZ-UHFFFAOYSA-N 1 0 485.650 4.354 40 0 JIABRO Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCC[NH+](C)C)c(Br)c1 ZINC000012491817 525084950 /nfs/dbraw/zinc/08/49/50/525084950.db2.gz HJUASDWCDWNKDG-UHFFFAOYSA-N 1 0 489.443 4.094 40 0 JIABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1cc(Cl)cc(Cl)c1 ZINC000044873804 525150087 /nfs/dbraw/zinc/15/00/87/525150087.db2.gz KKHBCXVIVYBZJY-UHFFFAOYSA-N 1 0 484.449 4.062 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c2cccc(C)c2)cc1 ZINC000044857260 525506059 /nfs/dbraw/zinc/50/60/59/525506059.db2.gz RFNIARITVFHZTA-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO Cc1c(Cl)cccc1N(CC(=O)NCCC[NH+]1CCC(C)CC1)S(=O)(=O)c1ccccc1 ZINC000013612084 525757072 /nfs/dbraw/zinc/75/70/72/525757072.db2.gz FIONENBJVJMQKO-UHFFFAOYSA-N 1 0 478.058 4.082 40 0 JIABRO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[N@@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000002258154 554120130 /nfs/dbraw/zinc/12/01/30/554120130.db2.gz FTEYRZGVXGCUMR-MQNRADLISA-N 1 0 457.571 4.201 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccccc1 ZINC000006078216 554503193 /nfs/dbraw/zinc/50/31/93/554503193.db2.gz DKDPBPWRFHCYAX-UHFFFAOYSA-N 1 0 466.607 4.188 40 0 JIABRO COc1cc(C)cc2oc(=O)c(CC(=O)N3CCCC4=C[C@@H]5C[C@@H](C[N@@H+]6CCCC[C@H]56)[C@@H]43)c(C)c12 ZINC000008764999 554665656 /nfs/dbraw/zinc/66/56/56/554665656.db2.gz GVZKSVPLOKPVRT-RUZSSMJPSA-N 1 0 476.617 4.383 40 0 JIABRO O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000009063535 554881412 /nfs/dbraw/zinc/88/14/12/554881412.db2.gz IPWNYNJIDKJSTG-UHFFFAOYSA-N 1 0 473.614 4.241 40 0 JIABRO COc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)cc2c1 ZINC000013498652 555423401 /nfs/dbraw/zinc/42/34/01/555423401.db2.gz RQTCLMFCGAHDCE-UKILVPOCSA-N 1 0 494.640 4.234 40 0 JIABRO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499062 555427485 /nfs/dbraw/zinc/42/74/85/555427485.db2.gz LKZYILUOASCOBT-RUZDIDTESA-N 1 0 494.640 4.227 40 0 JIABRO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499063 555427611 /nfs/dbraw/zinc/42/76/11/555427611.db2.gz LKZYILUOASCOBT-VWLOTQADSA-N 1 0 494.640 4.227 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(C)cc1 ZINC000013511726 555483512 /nfs/dbraw/zinc/48/35/12/555483512.db2.gz QHLLCWZHELRVLM-UHFFFAOYSA-N 1 0 464.566 4.331 40 0 JIABRO Cc1ccc(Cl)cc1N(CC(=O)NCCC[NH+]1CCC(C)CC1)S(=O)(=O)c1ccccc1 ZINC000013649607 555553757 /nfs/dbraw/zinc/55/37/57/555553757.db2.gz NBAWZNQVRHNZDM-UHFFFAOYSA-N 1 0 478.058 4.082 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2cc(C)ccc2C)cc1 ZINC000013669112 555558734 /nfs/dbraw/zinc/55/87/34/555558734.db2.gz BXBLRTWPAYQCPT-UHFFFAOYSA-N 1 0 471.667 4.045 40 0 JIABRO COc1ccc(Cn2nnnc2[C@@H](c2ccccc2Cl)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000020141505 555663287 /nfs/dbraw/zinc/66/32/87/555663287.db2.gz NXUFLCBISRVMAG-XMMPIXPASA-N 1 0 467.017 4.033 40 0 JIABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000010281565 555672614 /nfs/dbraw/zinc/67/26/14/555672614.db2.gz RRTGYLVTKNABKP-UHFFFAOYSA-N 1 0 476.042 4.040 40 0 JIABRO Cc1ccc(N(CC(=O)NCCC[NH+]2CCC(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C ZINC000010540737 555724302 /nfs/dbraw/zinc/72/43/02/555724302.db2.gz PKUIPPHRLNVQGK-UHFFFAOYSA-N 1 0 492.085 4.390 40 0 JIABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCCCCC3)c(Cl)c2)cc1 ZINC000030858811 556380810 /nfs/dbraw/zinc/38/08/10/556380810.db2.gz VARUJPLJBSOUFQ-UHFFFAOYSA-N 1 0 464.031 4.445 40 0 JIABRO 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O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000038831746 569808636 /nfs/dbraw/zinc/80/86/36/569808636.db2.gz XGBLGIUZJHEFFW-UHFFFAOYSA-N 1 0 455.602 4.007 40 0 JIABRO C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)CC1 ZINC000107986905 569858231 /nfs/dbraw/zinc/85/82/31/569858231.db2.gz LAXUWXUOANIYDD-UHFFFAOYSA-N 1 0 460.603 4.144 40 0 JIABRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)C1 ZINC000216494940 569879135 /nfs/dbraw/zinc/87/91/35/569879135.db2.gz PZWWTURMQIKWQW-QZTJIDSGSA-N 1 0 464.031 4.239 40 0 JIABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1 ZINC000223215743 569903778 /nfs/dbraw/zinc/90/37/78/569903778.db2.gz JKSWLIBOFFKSNU-YADHBBJMSA-N 1 0 462.648 4.406 40 0 JIABRO CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000223963874 569928626 /nfs/dbraw/zinc/92/86/26/569928626.db2.gz YYFDTQZIAJNHIZ-ZEQRLZLVSA-N 1 0 454.559 4.403 40 0 JIABRO C[C@@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O ZINC000224508637 569946717 /nfs/dbraw/zinc/94/67/17/569946717.db2.gz HVCMTDWJVSHHSZ-INIZCTEOSA-N 1 0 484.449 4.060 40 0 JIABRO Cc1ccc(CN(c2ccc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)cc2)S(C)(=O)=O)cc1 ZINC000224604395 569950268 /nfs/dbraw/zinc/95/02/68/569950268.db2.gz RIPWWHJFYICKHW-UHFFFAOYSA-N 1 0 491.657 4.487 40 0 JIABRO Cc1ccc(Cl)cc1N(CCCC(=O)NCc1cccc(C[NH+]2CCCC2)c1)S(C)(=O)=O ZINC000224611444 569950705 /nfs/dbraw/zinc/95/07/05/569950705.db2.gz IZHQHEUSLXHGQD-UHFFFAOYSA-N 1 0 478.058 4.107 40 0 JIABRO Cc1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(=O)(=O)c2ccccc2)cc1 ZINC000224759483 569956352 /nfs/dbraw/zinc/95/63/52/569956352.db2.gz RAKPRNOLJMGJOX-UHFFFAOYSA-N 1 0 477.630 4.103 40 0 JIABRO Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1S(=O)(=O)Nc1ccccc1 ZINC000224773275 569957016 /nfs/dbraw/zinc/95/70/16/569957016.db2.gz VFZUVUGMKFHVJW-UHFFFAOYSA-N 1 0 463.603 4.322 40 0 JIABRO CS(=O)(=O)N(CCCC(=O)NCc1ccccc1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000224798252 569958066 /nfs/dbraw/zinc/95/80/66/569958066.db2.gz KYWWDLOXXDCQHB-UHFFFAOYSA-N 1 0 498.476 4.452 40 0 JIABRO COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)c(OC)c1 ZINC000224798250 569958076 /nfs/dbraw/zinc/95/80/76/569958076.db2.gz CLNVLGAQBUFJKG-DNQXCXABSA-N 1 0 457.559 4.462 40 0 JIABRO C[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000224844305 569960077 /nfs/dbraw/zinc/96/00/77/569960077.db2.gz XBLRAJQURFQECC-QGZVFWFLSA-N 1 0 498.476 4.450 40 0 JIABRO COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000225208015 569982531 /nfs/dbraw/zinc/98/25/31/569982531.db2.gz AXQAFIDDGQYMCG-DQEYMECFSA-N 1 0 484.585 4.029 40 0 JIABRO O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cc[nH+]cc1)Nc1ccccc1F ZINC000225607402 570009005 /nfs/dbraw/zinc/00/90/05/570009005.db2.gz JSJDFJAIWOBADT-RPBOFIJWSA-N 1 0 486.576 4.408 40 0 JIABRO 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CCOc1cc([C@@H]2OCC[C@@]3(NC(C)=O)[C@H]2C[C@@H]2C[C@H]3[C@@H](C)[NH2+]C2(C)C)ccc1OC(F)F ZINC000257223956 570115232 /nfs/dbraw/zinc/11/52/32/570115232.db2.gz DZRJBTZZDWYOSA-UDECRTRRSA-N 1 0 466.569 4.436 40 0 JIABRO Cc1cc2ncn(CCC(=O)N3[C@H](Cc4ccccc4)C[C@]4(C)NC(=O)CCC[C@H]34)c2cc1C ZINC000257233005 570117761 /nfs/dbraw/zinc/11/77/61/570117761.db2.gz GNIGRPBCDCVFDW-ATILKMQGSA-N 1 0 458.606 4.314 40 0 JIABRO Cc1nn(Cc2ccccc2)c(C)c1NC(=O)C[N@H+]1C[C@H]2[C@@H](C1)CCC[C@@H]2Cc1cc(C)ncn1 ZINC000257234420 570118432 /nfs/dbraw/zinc/11/84/32/570118432.db2.gz GTKXYNBFTQNNNM-DGWZTRNLSA-N 1 0 472.637 4.176 40 0 JIABRO CNC(=O)c1sc2nc([C@H]3CCCCN3C(=O)c3ccc(C[NH+]4CCCC4)cc3)ccc2c1N ZINC000257238430 570119579 /nfs/dbraw/zinc/11/95/79/570119579.db2.gz HKZBNGNNALIKLV-OAQYLSRUSA-N 1 0 477.634 4.201 40 0 JIABRO O=C(CN1CC[C@@]2(CCC[N@@H+]2Cc2ccccc2)[C@@H](O)C1)Nc1ccc(OCc2ccccc2)cc1 ZINC000257253413 570124264 /nfs/dbraw/zinc/12/42/64/570124264.db2.gz JYWIHPGQCPVTEA-JDXGNMNLSA-N 1 0 485.628 4.306 40 0 JIABRO CC[N@@H+]1CCC[C@H]1CNC(=O)C1(Cc2ccc(-c3cc(F)ccc3OC)cc2)CCOCC1 ZINC000257253922 570124397 /nfs/dbraw/zinc/12/43/97/570124397.db2.gz KAWFNPWJTVMZMH-QHCPKHFHSA-N 1 0 454.586 4.441 40 0 JIABRO Cc1cncc(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c1 ZINC000257265877 570128231 /nfs/dbraw/zinc/12/82/31/570128231.db2.gz MASGSDMGTZBZCK-AREMUKBSSA-N 1 0 472.029 4.262 40 0 JIABRO CC(=O)Nc1cccc(NC(=O)CC[C@H]2C[N@H+](Cc3ccccc3)C[C@H]2NC(=O)c2ccccc2)c1 ZINC000257272971 570130637 /nfs/dbraw/zinc/13/06/37/570130637.db2.gz NERQCEPUFDHDPE-RPLLCQBOSA-N 1 0 484.600 4.294 40 0 JIABRO Cc1ccc(-c2csc(NC(=O)CN3CC[C@@H](O)[C@@]4(CCC[N@@H+]4CCc4ccccc4)C3)n2)cc1 ZINC000257273697 570130734 /nfs/dbraw/zinc/13/07/34/570130734.db2.gz NHTHWGXRFPMYLV-LEAFIULHSA-N 1 0 490.673 4.201 40 0 JIABRO C[NH+](C)CC1(c2cccc(Nc3ccc(F)cn3)n2)CCN(CC(=O)Nc2ccccc2F)CC1 ZINC000257303001 570139388 /nfs/dbraw/zinc/13/93/88/570139388.db2.gz SFJNHIDNGOYMOP-UHFFFAOYSA-N 1 0 480.563 4.032 40 0 JIABRO CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)C[N@H+](C)C2CCCC2)CC[C@@H]1Oc1ccc(F)cc1 ZINC000257315868 570143189 /nfs/dbraw/zinc/14/31/89/570143189.db2.gz VDBDQIKRDLHILT-HOFKKMOUSA-N 1 0 495.639 4.345 40 0 JIABRO CC(=O)N[C@]12CN(C(=O)c3ccccc3Nc3ccccc3)[C@H](c3ccccc3)[C@H]1CC[N@@H+](C)C2 ZINC000257320193 570144513 /nfs/dbraw/zinc/14/45/13/570144513.db2.gz VVRNEJIHEYXALQ-ONDZYYNLSA-N 1 0 468.601 4.454 40 0 JIABRO CC(C)CN1C(=O)C2(C[C@H]1Cc1ccccc1)CC[NH+](Cc1ccnc(N3CCCC3)n1)CC2 ZINC000257322810 570145332 /nfs/dbraw/zinc/14/53/32/570145332.db2.gz WHMLOGGRVAFGGP-RUZDIDTESA-N 1 0 461.654 4.159 40 0 JIABRO O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@@H](Cc2ccc3nccn3c2)C1 ZINC000257325493 570146045 /nfs/dbraw/zinc/14/60/45/570146045.db2.gz WTDOTGGEQODLOS-QFIPXVFZSA-N 1 0 459.521 4.384 40 0 JIABRO O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@H](Cc2ccc3nccn3c2)C1 ZINC000257325492 570146127 /nfs/dbraw/zinc/14/61/27/570146127.db2.gz WTDOTGGEQODLOS-JOCHJYFZSA-N 1 0 459.521 4.384 40 0 JIABRO CC(C)(C)OC(=O)N1C[C@@H](O)[C@H]([N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)C1 ZINC000257327841 570146966 /nfs/dbraw/zinc/14/69/66/570146966.db2.gz XCZKLSILIIWZHJ-DNQXCXABSA-N 1 0 453.558 4.332 40 0 JIABRO CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2ccccc2Cl)[C@H](O)[C@H]1N1CCc2ccccc2C1 ZINC000257333080 570148382 /nfs/dbraw/zinc/14/83/82/570148382.db2.gz YABHPRQWJFPOCL-LGKPFJOYSA-N 1 0 458.986 4.172 40 0 JIABRO COc1ccc(Cn2nnnc2[C@H](c2ccc3ncccc3c2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000001328051 194088203 /nfs/dbraw/zinc/08/82/03/194088203.db2.gz YQZJAAMEMNOIMU-NDEPHWFRSA-N 1 0 497.647 4.318 40 0 JIABRO CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374614 194109132 /nfs/dbraw/zinc/10/91/32/194109132.db2.gz KMHJSVXJUCTHQH-QHCPKHFHSA-N 1 0 460.582 4.432 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000006193199 194419673 /nfs/dbraw/zinc/41/96/73/194419673.db2.gz XJWLRWPUHYKUNQ-UHFFFAOYSA-N 1 0 494.661 4.174 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1Cl ZINC000012709970 195094339 /nfs/dbraw/zinc/09/43/39/195094339.db2.gz ARKRGDJYCSQJOL-UHFFFAOYSA-N 1 0 484.984 4.329 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000012708325 195093560 /nfs/dbraw/zinc/09/35/60/195093560.db2.gz BSVHNPSPCOLVKQ-UHFFFAOYSA-N 1 0 454.546 4.442 40 0 JIABRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000020674770 195199453 /nfs/dbraw/zinc/19/94/53/195199453.db2.gz IRJWTERUMDEEJO-LOSJGSFVSA-N 1 0 469.541 4.243 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1cccc(C)c1 ZINC000006078215 520595948 /nfs/dbraw/zinc/59/59/48/520595948.db2.gz KTXZQNWBAWFMOJ-UHFFFAOYSA-N 1 0 480.634 4.496 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(F)cc1 ZINC000008617177 520596011 /nfs/dbraw/zinc/59/60/11/520596011.db2.gz JVRQDKHSWASJEC-UHFFFAOYSA-N 1 0 482.556 4.204 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000006193224 520622370 /nfs/dbraw/zinc/62/23/70/520622370.db2.gz RBMXSHAEURSQHL-UHFFFAOYSA-N 1 0 466.651 4.145 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(C(=S)NCCC[NH+](CC)CC)C3CCCC3)cc2c1 ZINC000006193141 521280783 /nfs/dbraw/zinc/28/07/83/521280783.db2.gz CMUODLNXPMBGHN-UHFFFAOYSA-N 1 0 458.672 4.278 40 0 JIABRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000044875066 521849633 /nfs/dbraw/zinc/84/96/33/521849633.db2.gz RHWVLYBJEGFYME-QHCPKHFHSA-N 1 0 478.058 4.187 40 0 JIABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]CCc3c[nH]cn3)C[C@@H](c3ccccc3F)N21 ZINC000020504090 523806877 /nfs/dbraw/zinc/80/68/77/523806877.db2.gz KVICJBLFDNXICL-JBSJPJJHSA-N 1 0 487.579 4.207 40 0 biogenic,in-vitro JIABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(Oc2ccccc2)cc1 ZINC000044857315 525150593 /nfs/dbraw/zinc/15/05/93/525150593.db2.gz OXGMEWQYADHYBB-UHFFFAOYSA-N 1 0 493.629 4.157 40 0 JIABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCCCC3)c(Cl)c2)cc1 ZINC000044883989 525597075 /nfs/dbraw/zinc/59/70/75/525597075.db2.gz QYHFTCSYNWIYKB-UHFFFAOYSA-N 1 0 450.004 4.055 40 0 JIABRO Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000044872049 525872266 /nfs/dbraw/zinc/87/22/66/525872266.db2.gz JEKVLBAVWBUEJW-UHFFFAOYSA-N 1 0 463.603 4.322 40 0 JIABRO COc1ccc(CCn2c(=O)c3ccccc3nc2SCC[NH+]2CCCCC2)cc1OC ZINC000000905634 553838077 /nfs/dbraw/zinc/83/80/77/553838077.db2.gz KMACGUUTIFYAQO-UHFFFAOYSA-N 1 0 453.608 4.234 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000006193191 554517021 /nfs/dbraw/zinc/51/70/21/554517021.db2.gz BANRWRITIOTXJR-UHFFFAOYSA-N 1 0 480.678 4.454 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000006193187 554517084 /nfs/dbraw/zinc/51/70/84/554517084.db2.gz NVQZSCSUSDWWPV-UHFFFAOYSA-N 1 0 480.678 4.454 40 0 JIABRO COc1ccc2cc(C[N@H+]([C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498739 555424278 /nfs/dbraw/zinc/42/42/78/555424278.db2.gz AATGKHJOJIFPHB-UKILVPOCSA-N 1 0 494.640 4.234 40 0 JIABRO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499324 555430349 /nfs/dbraw/zinc/43/03/49/555430349.db2.gz KSNFBSWIWUFIDQ-QHCPKHFHSA-N 1 0 480.613 4.062 40 0 JIABRO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499594 555433575 /nfs/dbraw/zinc/43/35/75/555433575.db2.gz HVWNLGOGOYKKRL-DEOSSOPVSA-N 1 0 494.640 4.371 40 0 JIABRO CCC[C@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500125 555436975 /nfs/dbraw/zinc/43/69/75/555436975.db2.gz WBUUZOFYSSRKGM-JOCHJYFZSA-N 1 0 480.613 4.062 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2cccc(Cl)c2)cc1 ZINC000013632880 555542858 /nfs/dbraw/zinc/54/28/58/555542858.db2.gz XRZMXBGCIFXYMJ-UHFFFAOYSA-N 1 0 478.058 4.082 40 0 JIABRO COc1cccc(-c2cc(=O)[nH]c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n2)c1 ZINC000013639832 555546560 /nfs/dbraw/zinc/54/65/60/555546560.db2.gz MPJCZCWJSXJHHI-UHFFFAOYSA-N 1 0 452.558 4.357 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2cc(Cl)ccc2C)cc1 ZINC000013669814 555559930 /nfs/dbraw/zinc/55/99/30/555559930.db2.gz FKDUQYBGZIESKJ-UHFFFAOYSA-N 1 0 492.085 4.390 40 0 JIABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)C1 ZINC000020037279 555611512 /nfs/dbraw/zinc/61/15/12/555611512.db2.gz SNWYCOAGOGQNSN-HXUWFJFHSA-N 1 0 455.624 4.345 40 0 JIABRO CSc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2ccc(C)cc2)cc1 ZINC000010111191 555622141 /nfs/dbraw/zinc/62/21/41/555622141.db2.gz MDGRPHAUJBVAOI-UHFFFAOYSA-N 1 0 489.707 4.295 40 0 JIABRO O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCCC1 ZINC000010111136 555622241 /nfs/dbraw/zinc/62/22/41/555622241.db2.gz YSDKYMBZVGQSNB-UHFFFAOYSA-N 1 0 497.583 4.283 40 0 JIABRO O=C(NCCC[NH+]1CCCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000020105240 555638364 /nfs/dbraw/zinc/63/83/64/555638364.db2.gz KIOVITFSFWJNAK-UHFFFAOYSA-N 1 0 450.004 4.137 40 0 JIABRO O=C(NCCC[NH+]1CCCC1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000010450099 555716752 /nfs/dbraw/zinc/71/67/52/555716752.db2.gz XEJTXNGNHDEJLR-UHFFFAOYSA-N 1 0 477.630 4.298 40 0 JIABRO Cc1cc(Cl)ccc1N(CC(=O)NCCC[NH+]1CCC(C)CC1)S(=O)(=O)c1ccccc1 ZINC000010540402 555723990 /nfs/dbraw/zinc/72/39/90/555723990.db2.gz CZZGRGMXHIPPPG-UHFFFAOYSA-N 1 0 478.058 4.082 40 0 JIABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000015139956 555880158 /nfs/dbraw/zinc/88/01/58/555880158.db2.gz CCOIPFWIXQSWPT-UHFFFAOYSA-N 1 0 476.042 4.040 40 0 JIABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccccc1I ZINC000022715871 555947418 /nfs/dbraw/zinc/94/74/18/555947418.db2.gz RKDXLLZSIDNWJR-UHFFFAOYSA-N 1 0 479.387 4.404 40 0 JIABRO Fc1ccc(Cn2nnnc2[C@@H](c2ccccc2F)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929399 555981693 /nfs/dbraw/zinc/98/16/93/555981693.db2.gz VLTCVGABAUANGJ-XMMPIXPASA-N 1 0 452.553 4.039 40 0 JIABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccccn2)on1)N1CCC(Cc2ccccc2)CC1 ZINC000012482256 555985758 /nfs/dbraw/zinc/98/57/58/555985758.db2.gz CINZZESDYFCINV-ZEQRLZLVSA-N 1 0 458.606 4.376 40 0 biogenic,in-vitro JIABRO CCOc1cc(CNCC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000023471933 556073887 /nfs/dbraw/zinc/07/38/87/556073887.db2.gz JKOYWIHJFOJZNN-UHFFFAOYSA-N 1 0 492.241 4.405 40 0 JIABRO Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCC[NH+]3CCCCC3)c2)cc1 ZINC000030835541 556375516 /nfs/dbraw/zinc/37/55/16/556375516.db2.gz LVKUZIQYDHIMNC-UHFFFAOYSA-N 1 0 450.004 4.055 40 0 JIABRO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000033937388 569639111 /nfs/dbraw/zinc/63/91/11/569639111.db2.gz MTRVWGBLCDBVGB-ISKFKSNPSA-N 1 0 464.614 4.288 40 0 JIABRO COc1ccc(C[N@H+](CCCO)C[C@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@H](C)C4=C[C@H]32)cc1OC ZINC000036499330 569776369 /nfs/dbraw/zinc/77/63/69/569776369.db2.gz DFILFLBFZIMCIO-PLNZQYKOSA-N 1 0 457.611 4.202 40 0 JIABRO CC(C)c1ccc(OCCOC[C@@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000040373270 569824211 /nfs/dbraw/zinc/82/42/11/569824211.db2.gz ULXDCSPJTDJSCR-QHCPKHFHSA-N 1 0 466.544 4.407 40 0 JIABRO CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C[NH3+])NC(=O)OC(C)(C)C)cc1 ZINC000218668936 569883517 /nfs/dbraw/zinc/88/35/17/569883517.db2.gz GMTRVODRYXTSLQ-QTEQDKRBSA-N 1 0 465.015 4.064 40 0 JIABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218664478 569883537 /nfs/dbraw/zinc/88/35/37/569883537.db2.gz HIAINZJTIBWGDO-BBTUJRGHSA-N 1 0 471.406 4.155 40 0 JIABRO Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCC[NH+]3CCC(C)CC3)cc2)S(C)(=O)=O)c1 ZINC000223279563 569905943 /nfs/dbraw/zinc/90/59/43/569905943.db2.gz FYNREOWTPWHSPG-UHFFFAOYSA-N 1 0 471.667 4.121 40 0 JIABRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O ZINC000224529668 569947379 /nfs/dbraw/zinc/94/73/79/569947379.db2.gz XYKWSVNDBQLUEX-VWLOTQADSA-N 1 0 471.667 4.150 40 0 JIABRO 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C[N@H+](CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)c(Cl)c2)C[C@H]1NC(=O)OC(C)(C)C ZINC000257208982 570110736 /nfs/dbraw/zinc/11/07/36/570110736.db2.gz BOJTWJFKSLJONX-LUKWVAJMSA-N 1 0 478.992 4.428 40 0 JIABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409057156 570112319 /nfs/dbraw/zinc/11/23/19/570112319.db2.gz JCNFRBYQNFSNQB-NLQUBQHVSA-O 1 0 487.338 4.157 40 0 JIABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409057223 570112355 /nfs/dbraw/zinc/11/23/55/570112355.db2.gz JERLHFITLGKBJJ-VTPLCQIWSA-O 1 0 469.348 4.018 40 0 JIABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409057607 570112550 /nfs/dbraw/zinc/11/25/50/570112550.db2.gz HOQAOZVNXLZYFQ-MYPDDRRYSA-O 1 0 469.348 4.018 40 0 JIABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409059266 570113308 /nfs/dbraw/zinc/11/33/08/570113308.db2.gz MAZGVAHIDRXETC-IZONXCODSA-O 1 0 483.375 4.327 40 0 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COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 ZINC000409060605 570113996 /nfs/dbraw/zinc/11/39/96/570113996.db2.gz VHLAEMKLROJIKR-MHJDAMONSA-O 1 0 476.984 4.488 40 0 JIABRO Cc1sc(NC(=O)CN2CC[C@](C)(O)[C@@H](Oc3cccc(F)c3)C2)nc1-c1ccc(F)cc1 ZINC000257222475 570114825 /nfs/dbraw/zinc/11/48/25/570114825.db2.gz DTLKUSWRXYHBKL-RDPSFJRHSA-N 1 0 473.545 4.240 40 0 JIABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409062266 570114930 /nfs/dbraw/zinc/11/49/30/570114930.db2.gz QXZQSKUELISRAP-RPBOFIJWSA-O 1 0 493.990 4.341 40 0 JIABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000409064475 570115873 /nfs/dbraw/zinc/11/58/73/570115873.db2.gz CNVCLGUFUFAOBJ-VNILXRMASA-O 1 0 457.312 4.149 40 0 JIABRO C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)[C@H]1CCCC(=O)N2 ZINC000257232041 570117682 /nfs/dbraw/zinc/11/76/82/570117682.db2.gz GJEUZMXLKLNQLQ-AZIXZEHSSA-N 1 0 475.633 4.046 40 0 JIABRO CCn1cc(-c2cc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCC[C@H]5[N@H+](C)[C@@H]4Cc3ccccc3)on2)cn1 ZINC000257295217 570137024 /nfs/dbraw/zinc/13/70/24/570137024.db2.gz QXLZSIBFNSFYGM-CTYGKYNXSA-N 1 0 459.594 4.257 40 0 JIABRO C[N@@H+]1CC[C@@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4ccccc4Cl)CC3)cn2)C1 ZINC000257310115 570141444 /nfs/dbraw/zinc/14/14/44/570141444.db2.gz UDTHJZRIOKHAGB-LJQANCHMSA-N 1 0 466.973 4.015 40 0 JIABRO CNC(=O)c1cccc([C@@H]2C[N@H+](Cc3cccc(-c4ccccc4OC)c3)CCN2C(C)=O)c1 ZINC000257325348 570146049 /nfs/dbraw/zinc/14/60/49/570146049.db2.gz WSOPCVQTDUFOPG-SANMLTNESA-N 1 0 457.574 4.127 40 0 JIABRO Cc1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)c1 ZINC000328974875 570180098 /nfs/dbraw/zinc/18/00/98/570180098.db2.gz FHIFZMRWJPPCAM-UHFFFAOYSA-N 1 0 459.516 4.170 40 0 JIABRO O=C(c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000004019530 194370577 /nfs/dbraw/zinc/37/05/77/194370577.db2.gz YSDCQNVXTAGNPT-OAGGEKHMSA-N 1 0 498.347 4.226 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000006078186 520596360 /nfs/dbraw/zinc/59/63/60/520596360.db2.gz WKZHWQSYUAOGTO-UHFFFAOYSA-N 1 0 482.650 4.476 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000006193255 520622067 /nfs/dbraw/zinc/62/20/67/520622067.db2.gz YNFOUNQOFOIASF-UHFFFAOYSA-N 1 0 472.680 4.207 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)Nc3ccc(OC)cc3)cc2c1 ZINC000006078344 521283818 /nfs/dbraw/zinc/28/38/18/521283818.db2.gz JEUNPBJMQMEQSW-UHFFFAOYSA-N 1 0 482.650 4.476 40 0 JIABRO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(F)cc1Cl ZINC000016214749 522455294 /nfs/dbraw/zinc/45/52/94/522455294.db2.gz SGOCRZWDNNPUJV-UHFFFAOYSA-N 1 0 478.973 4.046 40 0 JIABRO CN(c1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000044873966 523634154 /nfs/dbraw/zinc/63/41/54/523634154.db2.gz HDINYRJYURVIHB-UHFFFAOYSA-N 1 0 477.630 4.428 40 0 JIABRO CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCC[NH+](CC)CC)cc2c1 ZINC000006197843 524058393 /nfs/dbraw/zinc/05/83/93/524058393.db2.gz UTUKCUJPMSUXID-UHFFFAOYSA-N 1 0 454.640 4.292 40 0 JIABRO COc1ccccc1NC(=O)N1C[C@H]2C[C@@H](C1)Cn1c2ccc(-c2ccccc2C[NH+](C)C)c1=O ZINC000004237228 524613412 /nfs/dbraw/zinc/61/34/12/524613412.db2.gz SZQRWAXRCSNXNH-PZJWPPBQSA-N 1 0 472.589 4.237 40 0 biogenic,in-vitro JIABRO O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCCC1 ZINC000013672063 526702702 /nfs/dbraw/zinc/70/27/02/526702702.db2.gz OOVOWGCAKTXZFG-UHFFFAOYSA-N 1 0 482.021 4.057 40 0 JIABRO COc1ccc(CCNC(=O)CCC2CC[NH+](CCc3ccc(OC)c(OC)c3)CC2)cc1OC ZINC000004963756 554484181 /nfs/dbraw/zinc/48/41/81/554484181.db2.gz YKLFURCFCJAWLX-UHFFFAOYSA-N 1 0 484.637 4.115 40 0 JIABRO CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NCC[NH+]1CCCC1 ZINC000005415389 554490621 /nfs/dbraw/zinc/49/06/21/554490621.db2.gz PFTBBPAOXHXKMZ-ROUUACIJSA-N 1 0 454.537 4.188 40 0 biogenic,in-vitro JIABRO CCOc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 ZINC000006089909 554504110 /nfs/dbraw/zinc/50/41/10/554504110.db2.gz LNOVJHOLHQZTPZ-UHFFFAOYSA-N 1 0 452.624 4.386 40 0 JIABRO C[NH+](C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1cccc(Cl)c1 ZINC000006198474 554519793 /nfs/dbraw/zinc/51/97/93/554519793.db2.gz PJPNCXCYPPIYAU-UHFFFAOYSA-N 1 0 472.998 4.061 40 0 JIABRO O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000009062843 554880444 /nfs/dbraw/zinc/88/04/44/554880444.db2.gz TWMBNRPNJHGVGS-UHFFFAOYSA-N 1 0 455.624 4.102 40 0 JIABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013498714 555423713 /nfs/dbraw/zinc/42/37/13/555423713.db2.gz JMIVVHXXIZMIFS-JTHBVZDNSA-N 1 0 482.629 4.047 40 0 JIABRO COCCn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499108 555427918 /nfs/dbraw/zinc/42/79/18/555427918.db2.gz ZYQZAGYGWINKHT-XMMPIXPASA-N 1 0 466.630 4.310 40 0 JIABRO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500090 555436432 /nfs/dbraw/zinc/43/64/32/555436432.db2.gz AIMILACGFWMJOW-QHCPKHFHSA-N 1 0 494.640 4.371 40 0 JIABRO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000013500592 555441656 /nfs/dbraw/zinc/44/16/56/555441656.db2.gz AOKSMOHJHAEEEE-UKILVPOCSA-N 1 0 478.641 4.452 40 0 JIABRO O=C(NCCC[NH+]1CCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000013668844 555558083 /nfs/dbraw/zinc/55/80/83/555558083.db2.gz IMTAFJAEDMXJJC-XMMPIXPASA-N 1 0 458.027 4.330 40 0 JIABRO CC1CC[NH+](CCCNC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)CC1 ZINC000013669635 555559586 /nfs/dbraw/zinc/55/95/86/555559586.db2.gz YWFPYSFROUGCLR-UHFFFAOYSA-N 1 0 498.476 4.427 40 0 JIABRO CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1 ZINC000013676037 555566922 /nfs/dbraw/zinc/56/69/22/555566922.db2.gz AGDZPBUSVXPHAH-UHFFFAOYSA-N 1 0 478.058 4.302 40 0 JIABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000009992094 555587447 /nfs/dbraw/zinc/58/74/47/555587447.db2.gz HXOLWOZPQKUTPD-UHFFFAOYSA-N 1 0 476.042 4.040 40 0 JIABRO Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NCC[NH+](C)C)cc1 ZINC000010111589 555622884 /nfs/dbraw/zinc/62/28/84/555622884.db2.gz UFBKYCJDXUPHFC-UHFFFAOYSA-N 1 0 486.037 4.335 40 0 JIABRO Cc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CC[NH+](C4CCCCC4)CC3)c(=O)[nH]c2cc1C ZINC000020079812 555628803 /nfs/dbraw/zinc/62/88/03/555628803.db2.gz JMNAOXJDGWIGKQ-AREMUKBSSA-N 1 0 489.668 4.286 40 0 JIABRO Cc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CC[NH+](C4CCCCC4)CC3)c(=O)[nH]c2cc1C ZINC000020079815 555628810 /nfs/dbraw/zinc/62/88/10/555628810.db2.gz JMNAOXJDGWIGKQ-SANMLTNESA-N 1 0 489.668 4.286 40 0 JIABRO Cc1ccc(N(CC(=O)NCCC[NH+]2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C ZINC000010278524 555671700 /nfs/dbraw/zinc/67/17/00/555671700.db2.gz IAJRSVKJTOOELB-UHFFFAOYSA-N 1 0 478.058 4.144 40 0 JIABRO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 ZINC000014271834 555767923 /nfs/dbraw/zinc/76/79/23/555767923.db2.gz RXXONQNUHGWGJM-UHFFFAOYSA-N 1 0 460.603 4.144 40 0 JIABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(C)cc1 ZINC000022108031 555875057 /nfs/dbraw/zinc/87/50/57/555875057.db2.gz KMKWIPYUJZXTFT-UHFFFAOYSA-N 1 0 461.591 4.440 40 0 JIABRO C[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]12 ZINC000015306590 555895467 /nfs/dbraw/zinc/89/54/67/555895467.db2.gz FVFJFGYYZOBLJG-NFFXLNKNSA-N 1 0 487.559 4.379 40 0 JIABRO CC[NH+](CC)Cc1ccc(NC(=S)NC(=O)c2ccccc2I)cc1 ZINC000022578776 555939365 /nfs/dbraw/zinc/93/93/65/555939365.db2.gz FHSIMIQQXGGYCW-UHFFFAOYSA-N 1 0 467.376 4.260 40 0 JIABRO COc1cc(C[NH2+]CCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022942524 555993174 /nfs/dbraw/zinc/99/31/74/555993174.db2.gz BSYRJDDJGLPKTE-UHFFFAOYSA-N 1 0 469.807 4.112 40 0 JIABRO Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CC[NH+](C4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000019221967 556335533 /nfs/dbraw/zinc/33/55/33/556335533.db2.gz FHLQSXFNPZDUBI-SANMLTNESA-N 1 0 489.668 4.368 40 0 JIABRO CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019499612 556349249 /nfs/dbraw/zinc/34/92/49/556349249.db2.gz YILSZGMDDUOHDU-XMMPIXPASA-N 1 0 477.657 4.008 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000008582642 562939815 /nfs/dbraw/zinc/93/98/15/562939815.db2.gz CBSUNARDJKCTIH-UHFFFAOYSA-N 1 0 454.546 4.442 40 0 JIABRO C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000061997558 569609781 /nfs/dbraw/zinc/60/97/81/569609781.db2.gz XJBYWFYXIAOOJI-ZYLZKWKXSA-N 1 0 479.448 4.400 40 0 JIABRO Cc1ccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@]3(c4cccc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000064198083 569616295 /nfs/dbraw/zinc/61/62/95/569616295.db2.gz XBZFWBUPXLINMY-GCDSYTDFSA-N 1 0 477.564 4.318 40 0 JIABRO CCc1cccc2c1NC(=O)[C@]21[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccccc2)[C@]12c1ccccc1NC2=O ZINC000064164486 569616423 /nfs/dbraw/zinc/61/64/23/569616423.db2.gz MERVUSSRRGAVCO-LZEUDMGESA-N 1 0 477.564 4.264 40 0 JIABRO O=C(c1cc2c(c3ccccc3n2CC2CC2)n1-c1ncccn1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000096146559 569736501 /nfs/dbraw/zinc/73/65/01/569736501.db2.gz NVHRSJQQHPDAEE-UHFFFAOYSA-N 1 0 477.572 4.143 40 0 JIABRO O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000039750774 569811389 /nfs/dbraw/zinc/81/13/89/569811389.db2.gz JWYYYVQUGVEHFQ-UHFFFAOYSA-N 1 0 473.614 4.241 40 0 JIABRO COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccc(F)cc4)CC3)cc2)cc1 ZINC000039772523 569811941 /nfs/dbraw/zinc/81/19/41/569811941.db2.gz VLWQQUUIGZVQHZ-UHFFFAOYSA-N 1 0 497.592 4.486 40 0 JIABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000223852899 569925179 /nfs/dbraw/zinc/92/51/79/569925179.db2.gz JGQLZQLGFRPCSW-UIOOFZCWSA-N 1 0 491.661 4.105 40 0 JIABRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000224510584 569946794 /nfs/dbraw/zinc/94/67/94/569946794.db2.gz BTJDTGUASYVIFL-NRFANRHFSA-N 1 0 498.476 4.450 40 0 JIABRO Cc1ccc(C(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1S(=O)(=O)Nc1ccccc1 ZINC000224607669 569950438 /nfs/dbraw/zinc/95/04/38/569950438.db2.gz CPQGCGBGCBKCFW-UHFFFAOYSA-N 1 0 463.603 4.322 40 0 JIABRO Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000224613035 569950727 /nfs/dbraw/zinc/95/07/27/569950727.db2.gz QSRVLIBGGUXOQN-UHFFFAOYSA-N 1 0 469.651 4.086 40 0 JIABRO O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccc1C[NH+]1CCCC1 ZINC000224759998 569956450 /nfs/dbraw/zinc/95/64/50/569956450.db2.gz OFZRKMBNPQPILK-UHFFFAOYSA-N 1 0 498.048 4.448 40 0 JIABRO Cc1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000224767507 569956784 /nfs/dbraw/zinc/95/67/84/569956784.db2.gz YVNURGAASHXNRB-UHFFFAOYSA-N 1 0 495.620 4.242 40 0 JIABRO O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000224775704 569957141 /nfs/dbraw/zinc/95/71/41/569957141.db2.gz RFZQNLICLTXPKI-UHFFFAOYSA-N 1 0 490.069 4.431 40 0 JIABRO Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccccc1C[NH+]1CCCC1)S(C)(=O)=O 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CC(=O)N1CC[N@H+](Cc2cccc(OC[C@@H]3CCCO3)c2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257223742 570115136 /nfs/dbraw/zinc/11/51/36/570115136.db2.gz DYQNELIFSZHIBZ-CUBQBAPOSA-N 1 0 473.617 4.316 40 0 JIABRO C[NH+]1CCC(Cn2cc(C(=O)N3CCC[C@@H]3c3ccnc(-c4cccc(Cl)c4)n3)cn2)CC1 ZINC000257225233 570115640 /nfs/dbraw/zinc/11/56/40/570115640.db2.gz FFJWGDAAMFWZSX-HSZRJFAPSA-N 1 0 465.001 4.313 40 0 JIABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccccc2Cl)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000409068091 570117190 /nfs/dbraw/zinc/11/71/90/570117190.db2.gz KDKDNWZUVLIYFN-ZMAOBILYSA-O 1 0 457.312 4.149 40 0 JIABRO O=C(C[N@H+]1CCC[C@](O)(COc2ccc(Cl)c(Cl)c2)CC1)NCc1cccc(F)c1 ZINC000257231639 570117541 /nfs/dbraw/zinc/11/75/41/570117541.db2.gz GHPGHONJEIFUFP-JOCHJYFZSA-N 1 0 455.357 4.045 40 0 JIABRO Cc1ccc(NC(=O)CN2CCC3(CC2)CCC(C)(C)N(S(=O)(=O)CC(C)C)C3)cc1F ZINC000257252210 570123734 /nfs/dbraw/zinc/12/37/34/570123734.db2.gz JTYAUIFEJYZBLS-UHFFFAOYSA-N 1 0 467.651 4.015 40 0 JIABRO COc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)CCCn4ccnc4)CC3)CO[C@H]21 ZINC000257256732 570125263 /nfs/dbraw/zinc/12/52/63/570125263.db2.gz KMQUVUDXCMHVCN-NZQKXSOJSA-N 1 0 453.583 4.230 40 0 JIABRO CC[N@@H+]1CCC[C@H]1CNC(=O)C1(Cc2cccc(-c3cc(F)ccc3OC)c2)CCOCC1 ZINC000257265029 570127961 /nfs/dbraw/zinc/12/79/61/570127961.db2.gz LWZDBUVFMQXUJP-QHCPKHFHSA-N 1 0 454.586 4.441 40 0 JIABRO C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)[C@H]1CCCC(=O)N2 ZINC000257281559 570133084 /nfs/dbraw/zinc/13/30/84/570133084.db2.gz OPULNEKOFRLNSW-DILYWTOHSA-N 1 0 489.660 4.436 40 0 JIABRO CCCc1nc2ccccc2n1CC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCCC2)CC1 ZINC000257301931 570139058 /nfs/dbraw/zinc/13/90/58/570139058.db2.gz SAPPGXUNZHXRET-VWYPKUQYSA-N 1 0 488.676 4.442 40 0 JIABRO CC(C)c1nccn1-c1cccc([C@H]2CCCN2C(=O)C2CC[NH+](CCc3ccccn3)CC2)n1 ZINC000257317944 570143974 /nfs/dbraw/zinc/14/39/74/570143974.db2.gz VLVFCURNIOWRTL-RUZDIDTESA-N 1 0 472.637 4.404 40 0 JIABRO O=C(CN1CC[C@@]2(CCC[N@@H+]2CCc2ccccc2)[C@@H](O)C1)Nc1ccc(OCc2ccccc2)cc1 ZINC000257320090 570144464 /nfs/dbraw/zinc/14/44/64/570144464.db2.gz VVILLWOHXVXGOW-SMCANUKXSA-N 1 0 499.655 4.348 40 0 JIABRO O=C(CCC[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1NC(=O)C1CCCCC1)Nc1nccs1 ZINC000257333947 570148748 /nfs/dbraw/zinc/14/87/48/570148748.db2.gz YDUKRKPQJSINOO-FCHUYYIVSA-N 1 0 454.640 4.449 40 0 JIABRO O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCC[N@H+](Cc3ccccc3)C2)c2ccccc2O1 ZINC000260833411 570159636 /nfs/dbraw/zinc/15/96/36/570159636.db2.gz WHTYJKWNJJTIGF-LBNVMWSVSA-N 1 0 483.612 4.052 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(-c2ccncc2)n1 ZINC000328966691 570179679 /nfs/dbraw/zinc/17/96/79/570179679.db2.gz COCAZJBIXUPZPS-UHFFFAOYSA-N 1 0 495.347 4.271 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2c(F)cc(F)cc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328967271 570179860 /nfs/dbraw/zinc/17/98/60/570179860.db2.gz CSQABHMBSRMQPC-UHFFFAOYSA-N 1 0 485.432 4.411 40 0 JIABRO COc1ccccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCC[NH+](C)C)n1 ZINC000328984128 570180571 /nfs/dbraw/zinc/18/05/71/570180571.db2.gz HLSLXDNDYRNGLA-UHFFFAOYSA-N 1 0 461.488 4.002 40 0 JIABRO C[NH+](C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(-c2ccccc2)n1 ZINC000329043606 570182908 /nfs/dbraw/zinc/18/29/08/570182908.db2.gz SSJJBWGRJYHNPB-UHFFFAOYSA-N 1 0 480.332 4.486 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2cccnc2)n1 ZINC000329071637 570184003 /nfs/dbraw/zinc/18/40/03/570184003.db2.gz ZRWWMZXHLQHZIM-UHFFFAOYSA-N 1 0 466.895 4.042 40 0 JIABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374537 194109151 /nfs/dbraw/zinc/10/91/51/194109151.db2.gz WZBNZMYHOWQBJP-RUZDIDTESA-N 1 0 484.560 4.318 40 0 JIABRO CC(C)CN1CN(c2ccccc2)C2(CC[NH+](C[C@@](C)(c3ccc(F)cc3)C3OCCO3)CC2)C1=O ZINC000003593397 194340151 /nfs/dbraw/zinc/34/01/51/194340151.db2.gz PWWHDTGZOLYQTO-NDEPHWFRSA-N 1 0 495.639 4.253 40 0 JIABRO COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(=O)c2cccnc2)cc1 ZINC000004217098 194385019 /nfs/dbraw/zinc/38/50/19/194385019.db2.gz DSYNMAGEJOOLTQ-RPWUZVMVSA-N 1 0 477.586 4.057 40 0 in-man JIABRO COc1cc2cc(CN(CCC[NH+](C)C)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1OC ZINC000006198445 194420783 /nfs/dbraw/zinc/42/07/83/194420783.db2.gz HEZWVKSWRBWOEE-UHFFFAOYSA-N 1 0 489.041 4.349 40 0 JIABRO Cc1cccc(C)c1OC[C@@H](O)C[NH+]1CCC(CN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000008431543 194444959 /nfs/dbraw/zinc/44/49/59/194444959.db2.gz UYKSSYHDCAPTGG-QHCPKHFHSA-N 1 0 472.585 4.205 40 0 JIABRO Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[nH]c(NCCCc3ccccn3)n2)o1 ZINC000057773512 195359837 /nfs/dbraw/zinc/35/98/37/195359837.db2.gz VGIJWLHFZNLOAY-BJKOFHAPSA-N 1 0 469.589 4.494 40 0 JIABRO CC(C)C[C@@H]1[NH2+][C@H](C(=O)N2CCC(NC(=O)c3ccccc3)CC2)Cc2c[nH]c3cccc1c23 ZINC000049171450 519280967 /nfs/dbraw/zinc/28/09/67/519280967.db2.gz BOQRKNNDUGXTDT-DQEYMECFSA-N 1 0 458.606 4.190 40 0 biogenic,in-vitro JIABRO CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCc2ccncc2)Cc2cn(Cc3ccncc3)c3cccc1c23 ZINC000049171648 519281143 /nfs/dbraw/zinc/28/11/43/519281143.db2.gz BDSZJUVSYSYHGL-DQEYMECFSA-N 1 0 453.590 4.398 40 0 biogenic,in-vitro JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000006193215 520622343 /nfs/dbraw/zinc/62/23/43/520622343.db2.gz KBUHFINCWFOFQY-UHFFFAOYSA-N 1 0 450.652 4.445 40 0 JIABRO CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccccc1F ZINC000016688750 520717836 /nfs/dbraw/zinc/71/78/36/520717836.db2.gz HNGKVNDPGSLSDH-UHFFFAOYSA-N 1 0 493.000 4.437 40 0 JIABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2)cc1 ZINC000044871678 525601076 /nfs/dbraw/zinc/60/10/76/525601076.db2.gz WNVFGTKJIRDPKT-UHFFFAOYSA-N 1 0 463.603 4.322 40 0 JIABRO [NH2+]=C(NC1=N[C@@H](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C(=O)N1)Nc1ccccc1 ZINC000022607382 526826607 /nfs/dbraw/zinc/82/66/07/526826607.db2.gz XVNRUXQFENAPJE-AWEZNQCLSA-N 1 0 452.824 4.019 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)Nc3ccc(OC)cc3)cc2c1 ZINC000000928149 553865510 /nfs/dbraw/zinc/86/55/10/553865510.db2.gz WKWQZEHYTFCGND-UHFFFAOYSA-N 1 0 480.634 4.230 40 0 JIABRO COC(=O)[C@H](NC(=O)[C@H]([NH3+])CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C ZINC000005084776 554486626 /nfs/dbraw/zinc/48/66/26/554486626.db2.gz HYLBJCWJBAFCRX-JWQCQUIFSA-N 1 0 476.642 4.353 40 0 JIABRO Cc1ccc2cc(CN(CCc3ccccc3C)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1C ZINC000006444245 554538645 /nfs/dbraw/zinc/53/86/45/554538645.db2.gz BYLRFEOIBPPXFC-UHFFFAOYSA-N 1 0 464.679 4.324 40 0 JIABRO COCCn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013498981 555426891 /nfs/dbraw/zinc/42/68/91/555426891.db2.gz RRTATDBJDPITGV-DEOSSOPVSA-N 1 0 466.630 4.310 40 0 JIABRO CC[NH+](CC)Cc1ccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 ZINC000020048579 555618441 /nfs/dbraw/zinc/61/84/41/555618441.db2.gz FYFVMKVSZBBJOR-UHFFFAOYSA-N 1 0 467.566 4.482 40 0 JIABRO CN(c1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000010111231 555622505 /nfs/dbraw/zinc/62/25/05/555622505.db2.gz KCRJMOPHUCSWGO-UHFFFAOYSA-N 1 0 464.031 4.161 40 0 JIABRO O=C(NCCC[NH+]1CCCCC1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 ZINC000010278556 555671939 /nfs/dbraw/zinc/67/19/39/555671939.db2.gz VDZLOEJEMYPYCA-SANMLTNESA-N 1 0 451.636 4.109 40 0 JIABRO CC[NH+](CC)Cc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1 ZINC000022529331 555931271 /nfs/dbraw/zinc/93/12/71/555931271.db2.gz XXVVPLNOHVZNHM-UHFFFAOYSA-N 1 0 450.402 4.426 40 0 JIABRO O=C1[C@@H]2[C@H]3CCC[N@@H+]3[C@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000012376445 555964140 /nfs/dbraw/zinc/96/41/40/555964140.db2.gz FLEJDNAIIQAFEC-DOUCHOMGSA-N 1 0 497.982 4.366 40 0 JIABRO COc1ccc(Cn2nnnc2[C@@H](c2ccc(C)cc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929478 555981657 /nfs/dbraw/zinc/98/16/57/555981657.db2.gz VEMSCUJFGUGQHP-AREMUKBSSA-N 1 0 460.626 4.078 40 0 JIABRO O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1CCC[N@@H+]1[C@@]21c2ccccc2N(Cc2ccccc2)C1=O ZINC000018142811 556293134 /nfs/dbraw/zinc/29/31/34/556293134.db2.gz GHNGAUZSLLTQRK-ANARSLNQSA-N 1 0 497.982 4.366 40 0 JIABRO Fc1ccc(Cn2nnnc2[C@H](c2ccc3ncccc3c2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000019346996 556343288 /nfs/dbraw/zinc/34/32/88/556343288.db2.gz NBJHAFZXACQJSQ-MHZLTWQESA-N 1 0 485.611 4.448 40 0 JIABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCC(C)CC3)cc2Cl)cc1 ZINC000030853189 556378708 /nfs/dbraw/zinc/37/87/08/556378708.db2.gz RZDCLOOXGDGHIG-UHFFFAOYSA-N 1 0 464.031 4.301 40 0 JIABRO CC1=C[C@@H](C[NH+]2CCN(c3ccccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 ZINC000035442745 560079543 /nfs/dbraw/zinc/07/95/43/560079543.db2.gz WPPBFNWLGIJMMV-VABKMULXSA-N 1 0 475.641 4.084 40 0 biogenic,in-vitro JIABRO CC1=C[C@@H](C[NH+]2CCC(C(N)=O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 ZINC000035442687 560079703 /nfs/dbraw/zinc/07/97/03/560079703.db2.gz VIUPWKNPDYGEAK-LSQMVHIFSA-N 1 0 479.669 4.397 40 0 biogenic,in-vitro JIABRO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000101344636 569793817 /nfs/dbraw/zinc/79/38/17/569793817.db2.gz OZSGSWFXERWLLT-RKGZYEPBSA-N 1 0 471.944 4.233 40 0 JIABRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)C1 ZINC000038752836 569806388 /nfs/dbraw/zinc/80/63/88/569806388.db2.gz MVHIIRDQRXWEMV-HDICACEKSA-N 1 0 464.031 4.239 40 0 JIABRO O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039744713 569811255 /nfs/dbraw/zinc/81/12/55/569811255.db2.gz RAHSCLNKZFLXCN-OAQYLSRUSA-N 1 0 455.986 4.100 40 0 JIABRO Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCC[NH+]3CCCCCC3)c2)cc1 ZINC000216427629 569878819 /nfs/dbraw/zinc/87/88/19/569878819.db2.gz WFACWUUDSTXHQL-UHFFFAOYSA-N 1 0 464.031 4.445 40 0 JIABRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)C1 ZINC000216494980 569879125 /nfs/dbraw/zinc/87/91/25/569879125.db2.gz PZWWTURMQIKWQW-HDICACEKSA-N 1 0 464.031 4.239 40 0 JIABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000223277883 569905874 /nfs/dbraw/zinc/90/58/74/569905874.db2.gz HSNRGKAHXCGTAV-LEWJYISDSA-N 1 0 459.541 4.425 40 0 JIABRO CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000223963991 569928671 /nfs/dbraw/zinc/92/86/71/569928671.db2.gz YYFDTQZIAJNHIZ-BJKOFHAPSA-N 1 0 454.559 4.403 40 0 JIABRO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O ZINC000224511119 569946747 /nfs/dbraw/zinc/94/67/47/569946747.db2.gz WLROCVSINGIGPM-HSZRJFAPSA-N 1 0 478.058 4.105 40 0 JIABRO C[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O ZINC000224528092 569947312 /nfs/dbraw/zinc/94/73/12/569947312.db2.gz RUNINVMJRHTMJN-GOSISDBHSA-N 1 0 497.583 4.162 40 0 JIABRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O ZINC000224529552 569947338 /nfs/dbraw/zinc/94/73/38/569947338.db2.gz YJNMCCXSJMNXDC-DEOSSOPVSA-N 1 0 471.667 4.150 40 0 JIABRO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O ZINC000224529713 569947367 /nfs/dbraw/zinc/94/73/67/569947367.db2.gz XYKWSVNDBQLUEX-RUZDIDTESA-N 1 0 471.667 4.150 40 0 JIABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCC2)c1)c1ccc(Oc2ccccc2)cc1 ZINC000224600492 569950053 /nfs/dbraw/zinc/95/00/53/569950053.db2.gz OMAAFMNUWQEANB-UHFFFAOYSA-N 1 0 493.629 4.157 40 0 JIABRO CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000224604330 569950240 /nfs/dbraw/zinc/95/02/40/569950240.db2.gz CRARMLIZLAFBEP-UHFFFAOYSA-N 1 0 477.630 4.179 40 0 JIABRO Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1 ZINC000224605578 569950363 /nfs/dbraw/zinc/95/03/63/569950363.db2.gz BMEHZCLXGXXZNK-UHFFFAOYSA-N 1 0 477.630 4.346 40 0 JIABRO CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1 ZINC000224611862 569950652 /nfs/dbraw/zinc/95/06/52/569950652.db2.gz KHZUJMUBUSUVHX-UHFFFAOYSA-N 1 0 495.620 4.318 40 0 JIABRO CSc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1NC(=O)C(C)C ZINC000224640003 569951839 /nfs/dbraw/zinc/95/18/39/569951839.db2.gz CQPPCBCLBSWIKH-UHFFFAOYSA-N 1 0 461.653 4.077 40 0 JIABRO O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224649440 569952177 /nfs/dbraw/zinc/95/21/77/569952177.db2.gz WALWVUXWXZTFRQ-UHFFFAOYSA-N 1 0 495.620 4.323 40 0 JIABRO COc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1C(=O)N1CCCCCC1 ZINC000224666696 569952869 /nfs/dbraw/zinc/95/28/69/569952869.db2.gz UJSNKLLTUKFJDE-UHFFFAOYSA-N 1 0 499.677 4.176 40 0 JIABRO C[C@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O ZINC000224689278 569953640 /nfs/dbraw/zinc/95/36/40/569953640.db2.gz VIICHDXUMMYARB-GOSISDBHSA-N 1 0 497.583 4.162 40 0 JIABRO Cc1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000224762222 569956574 /nfs/dbraw/zinc/95/65/74/569956574.db2.gz HWKQRUDMIVMPRY-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000224796232 569958000 /nfs/dbraw/zinc/95/80/00/569958000.db2.gz BGULYOLVTNTWGJ-QFIPXVFZSA-N 1 0 478.058 4.105 40 0 JIABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1cc(Cl)ccc1Cl ZINC000224818362 569959029 /nfs/dbraw/zinc/95/90/29/569959029.db2.gz MGOGNBZFEFBGPX-UHFFFAOYSA-N 1 0 484.449 4.062 40 0 JIABRO COc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1C(=O)N1CCCCCC1 ZINC000224824938 569959301 /nfs/dbraw/zinc/95/93/01/569959301.db2.gz QUIDZWZRGIFYSB-UHFFFAOYSA-N 1 0 499.677 4.176 40 0 JIABRO CC(C)(C)c1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCCC2)S(C)(=O)=O)cc1 ZINC000224825477 569959309 /nfs/dbraw/zinc/95/93/09/569959309.db2.gz OLGQFXFMXRZONU-UHFFFAOYSA-N 1 0 471.667 4.052 40 0 JIABRO CC(C)n1c2ccc(S(=O)(=O)NCc3ccccc3C[NH+]3CCCCC3)cc2sc1=O ZINC000224854387 569960401 /nfs/dbraw/zinc/96/04/01/569960401.db2.gz XAYWKHYUSXNIJF-UHFFFAOYSA-N 1 0 459.637 4.108 40 0 JIABRO COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000225208052 569982520 /nfs/dbraw/zinc/98/25/20/569982520.db2.gz AXQAFIDDGQYMCG-RPBOFIJWSA-N 1 0 484.585 4.029 40 0 JIABRO c1ccc(C[N@H+]2CCN(Cc3cccc(OC[C@@H]4CCCO4)c3)C[C@H](Cc3cnccn3)C2)cc1 ZINC000257199611 570107574 /nfs/dbraw/zinc/10/75/74/570107574.db2.gz AACKYYNJYZANMO-UHSQPCAPSA-N 1 0 472.633 4.211 40 0 JIABRO COCCNc1nc([C@H]2CCCN(CC(=O)Nc3ccc4[nH]c(C)nc4c3)C2)cc2ccccc21 ZINC000257203366 570108747 /nfs/dbraw/zinc/10/87/47/570108747.db2.gz APRIJBUQDJOFLV-FQEVSTJZSA-N 1 0 472.593 4.296 40 0 JIABRO COCCNc1nc([C@@H]2CCCN(CC(=O)Nc3ccc4[nH]c(C)nc4c3)C2)cc2ccccc21 ZINC000257203367 570108797 /nfs/dbraw/zinc/10/87/97/570108797.db2.gz APRIJBUQDJOFLV-HXUWFJFHSA-N 1 0 472.593 4.296 40 0 JIABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 ZINC000409053608 570110754 /nfs/dbraw/zinc/11/07/54/570110754.db2.gz GMGUFIYRTSNLEA-DQEYMECFSA-O 1 0 476.000 4.202 40 0 JIABRO COc1ccc([C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409062062 570114861 /nfs/dbraw/zinc/11/48/61/570114861.db2.gz MSIUJJMIZYFYGJ-XQJDIBTISA-O 1 0 483.375 4.327 40 0 JIABRO CC(C)(C)OC(=O)N[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1CCCC(=O)Nc1ccc2[nH]c(=O)oc2c1 ZINC000257240695 570120396 /nfs/dbraw/zinc/12/03/96/570120396.db2.gz HUSKJNBKIRBVCA-KNQAVFIVSA-N 1 0 494.592 4.255 40 0 JIABRO Cc1ccccc1C[N@@H+](C)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2F)C[C@H]1NC(=O)OC(C)(C)C ZINC000257245006 570121539 /nfs/dbraw/zinc/12/15/39/570121539.db2.gz INSLISYWRFUMKZ-LGKPFJOYSA-N 1 0 462.537 4.179 40 0 JIABRO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCC[NH+]3CCCC3)CCOCC2)c1 ZINC000257257437 570125428 /nfs/dbraw/zinc/12/54/28/570125428.db2.gz KPOJEPVIPYKTTE-UHFFFAOYSA-N 1 0 454.586 4.443 40 0 JIABRO C[NH+]1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@H](Cc3cccc4ccncc43)C2)CC1 ZINC000257259312 570126076 /nfs/dbraw/zinc/12/60/76/570126076.db2.gz KXTQOJOPQILUEX-XMMPIXPASA-N 1 0 457.618 4.207 40 0 JIABRO CC1(C(=O)N2CCC3(CC2)CC(=O)NC[C@@H]3c2ccccc2)CC[NH+](Cc2ccccc2)CC1 ZINC000257264849 570127878 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/nfs/dbraw/zinc/17/05/17/570170517.db2.gz PLORMTUJJITCTL-AWEZNQCLSA-N 1 0 474.302 4.054 40 0 JIABRO COc1ccccc1C[N@@H+]1CC[C@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@@H]12 ZINC000306130444 570178246 /nfs/dbraw/zinc/17/82/46/570178246.db2.gz JGLFXZDYJLEOSF-IRPSRAIASA-N 1 0 485.632 4.072 40 0 JIABRO CCOc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 ZINC000000880673 193943606 /nfs/dbraw/zinc/94/36/06/193943606.db2.gz KWIJYNPPURBOQG-UHFFFAOYSA-N 1 0 452.624 4.304 40 0 JIABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374536 194108990 /nfs/dbraw/zinc/10/89/90/194108990.db2.gz WZBNZMYHOWQBJP-VWLOTQADSA-N 1 0 484.560 4.318 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1 ZINC000012710770 195094689 /nfs/dbraw/zinc/09/46/89/195094689.db2.gz QCEBUVUUZNZXGN-UHFFFAOYSA-N 1 0 450.539 4.023 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 ZINC000012878255 195167242 /nfs/dbraw/zinc/16/72/42/195167242.db2.gz DSVOTKNVQKJCCG-UHFFFAOYSA-N 1 0 452.093 4.192 40 0 JIABRO COc1ccc2c(c1)NC1(CC[NH+](CCCCN3C(=O)c4ccccc4C3=O)CC1)c1cccn1-2 ZINC000057719415 195358160 /nfs/dbraw/zinc/35/81/60/195358160.db2.gz OUHXQBMXMPYILR-UHFFFAOYSA-N 1 0 470.573 4.279 40 0 JIABRO COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]Cc4cccnc4)cc23)cc1OC ZINC000057721052 195358318 /nfs/dbraw/zinc/35/83/18/195358318.db2.gz YOYQHRIKLQJGOT-UHFFFAOYSA-N 1 0 467.529 4.083 40 0 JIABRO CC(C)c1ccc(N(CC(=O)NCCC[NH+]2CCC(C)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000013668240 519836677 /nfs/dbraw/zinc/83/66/77/519836677.db2.gz IYNOTUJKNCTJJY-UHFFFAOYSA-N 1 0 471.667 4.244 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccccc1 ZINC000006078192 520595967 /nfs/dbraw/zinc/59/59/67/520595967.db2.gz VVYLXSCXPQFVSL-UHFFFAOYSA-N 1 0 452.624 4.468 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)N[C@@H](C)c1ccccc1 ZINC000006193013 520597179 /nfs/dbraw/zinc/59/71/79/520597179.db2.gz AFMRSFXXTXNQBW-IBGZPJMESA-N 1 0 494.661 4.426 40 0 JIABRO CC[NH+](CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1 ZINC000044883986 520753394 /nfs/dbraw/zinc/75/33/94/520753394.db2.gz UDDAEJWZJGUJPO-UHFFFAOYSA-N 1 0 457.640 4.017 40 0 JIABRO CN(c1ccccc1C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000044874095 523654479 /nfs/dbraw/zinc/65/44/79/523654479.db2.gz XNUYPSIPPWJUDY-UHFFFAOYSA-N 1 0 477.630 4.428 40 0 JIABRO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000044875070 523783787 /nfs/dbraw/zinc/78/37/87/523783787.db2.gz RHWVLYBJEGFYME-HSZRJFAPSA-N 1 0 478.058 4.187 40 0 JIABRO COc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c(OC)c1 ZINC000006244746 524663954 /nfs/dbraw/zinc/66/39/54/524663954.db2.gz CEFZJBMWXRRORJ-UHFFFAOYSA-N 1 0 482.650 4.313 40 0 JIABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccccc2)on1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000008623655 527125388 /nfs/dbraw/zinc/12/53/88/527125388.db2.gz HLOKIEHXZOVXFR-VXKWHMMOSA-N 1 0 499.615 4.007 40 0 biogenic,in-vitro JIABRO COC(=O)[C@H](NC(=O)[C@@H]([NH3+])CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C ZINC000005084781 554486607 /nfs/dbraw/zinc/48/66/07/554486607.db2.gz HYLBJCWJBAFCRX-LOSJGSFVSA-N 1 0 476.642 4.353 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1ccccc1 ZINC000006078309 554503061 /nfs/dbraw/zinc/50/30/61/554503061.db2.gz LDNAHEWDVOPGSJ-UHFFFAOYSA-N 1 0 468.623 4.086 40 0 JIABRO Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCCCC3)ccc2C)c1 ZINC000013632316 555542269 /nfs/dbraw/zinc/54/22/69/555542269.db2.gz HCJRDIQIQADVSI-UHFFFAOYSA-N 1 0 457.640 4.409 40 0 JIABRO Cc1cc(C)nc(SCc2cc(=O)[nH]c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n2)n1 ZINC000013639829 555546515 /nfs/dbraw/zinc/54/65/15/555546515.db2.gz WMXVSHXAEPDKMT-UHFFFAOYSA-N 1 0 498.656 4.381 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2ccc(C)c(Cl)c2)cc1 ZINC000013647458 555551742 /nfs/dbraw/zinc/55/17/42/555551742.db2.gz QINZTDXRHXDVOA-UHFFFAOYSA-N 1 0 492.085 4.390 40 0 JIABRO CC1CC[NH+](CCCNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000013668272 555557171 /nfs/dbraw/zinc/55/71/71/555557171.db2.gz KHOZWSCILISBNL-UHFFFAOYSA-N 1 0 498.476 4.427 40 0 JIABRO CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCCC[NH+]2CCCC2)cc1 ZINC000010450181 555716785 /nfs/dbraw/zinc/71/67/85/555716785.db2.gz LYBVHOVKUGZIRW-UHFFFAOYSA-N 1 0 484.449 4.175 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2cccc(Cl)c2C)cc1 ZINC000010540506 555723985 /nfs/dbraw/zinc/72/39/85/555723985.db2.gz WSPXJEKGEOCHCD-UHFFFAOYSA-N 1 0 492.085 4.390 40 0 JIABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1cccc(C)c1 ZINC000022108027 555874923 /nfs/dbraw/zinc/87/49/23/555874923.db2.gz HHSZLPFDGMMCMP-UHFFFAOYSA-N 1 0 461.591 4.440 40 0 JIABRO CCOc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc(Br)c1OCC ZINC000022109042 555875842 /nfs/dbraw/zinc/87/58/42/555875842.db2.gz FFHGEFOPXBLXLH-UHFFFAOYSA-N 1 0 492.443 4.494 40 0 JIABRO CCOc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc(Br)c1OC ZINC000022109059 555875888 /nfs/dbraw/zinc/87/58/88/555875888.db2.gz RXKFTCLIVOSISG-UHFFFAOYSA-N 1 0 478.416 4.104 40 0 JIABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000015614192 555919516 /nfs/dbraw/zinc/91/95/16/555919516.db2.gz XFIMGSZIEWYNCI-UHFFFAOYSA-N 1 0 490.069 4.043 40 0 JIABRO COc1ccc(CNC(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(CSc3ccccc3)on2)cc1OC ZINC000015673521 555932857 /nfs/dbraw/zinc/93/28/57/555932857.db2.gz ZKVWFJFGVPQZGK-SFTDATJTSA-N 1 0 495.645 4.459 40 0 biogenic,in-vitro JIABRO COc1cc(OC)c(OC)cc1C[N@@H+]1CCC[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 ZINC000015890215 556061089 /nfs/dbraw/zinc/06/10/89/556061089.db2.gz NEUFJLVCLOJWFQ-QHCPKHFHSA-N 1 0 466.622 4.406 40 0 JIABRO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CC[NH+](C4CCCCC4)CC3)cc2c1 ZINC000019568083 556354995 /nfs/dbraw/zinc/35/49/95/556354995.db2.gz QWLRUHDXDBWVCB-SANMLTNESA-N 1 0 489.668 4.286 40 0 JIABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000031524565 556398614 /nfs/dbraw/zinc/39/86/14/556398614.db2.gz LFJNDHFGTBFTON-QFIPXVFZSA-N 1 0 490.069 4.043 40 0 JIABRO COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]C4CCN(C(C)=O)CC4)C=C3C)nc2c1 ZINC000072320996 560077672 /nfs/dbraw/zinc/07/76/72/560077672.db2.gz OXLXNBRGKUBNOM-FIXSFTCYSA-N 1 0 480.653 4.347 40 0 biogenic,in-vitro JIABRO CC1=C[C@@H](C[NH+]2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1 ZINC000035442760 560079672 /nfs/dbraw/zinc/07/96/72/560079672.db2.gz HGTDLLIVIZPEJA-FKBYEOEOSA-N 1 0 452.647 4.376 40 0 biogenic,in-vitro JIABRO CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCC[N@@H+]3CC)C(=O)NCc3ccccc3)cc2c1 ZINC000008582617 562939835 /nfs/dbraw/zinc/93/98/35/562939835.db2.gz SQNYOHXXSNGYKZ-QHCPKHFHSA-N 1 0 462.594 4.123 40 0 JIABRO COc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000008582692 562939953 /nfs/dbraw/zinc/93/99/53/562939953.db2.gz YNGXAIGJLHEMHY-UHFFFAOYSA-N 1 0 454.958 4.320 40 0 JIABRO COc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCCC3)cc2c1 ZINC000033937232 569638640 /nfs/dbraw/zinc/63/86/40/569638640.db2.gz RQTCLMFCGAHDCE-NOZRDPDXSA-N 1 0 494.640 4.234 40 0 JIABRO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000033937387 569639085 /nfs/dbraw/zinc/63/90/85/569639085.db2.gz MTRVWGBLCDBVGB-VWNXMTODSA-N 1 0 464.614 4.288 40 0 JIABRO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000034896298 569669576 /nfs/dbraw/zinc/66/95/76/569669576.db2.gz SWIKMMFFIIJRSK-FLFXDLLNSA-N 1 0 470.356 4.041 40 0 JIABRO C[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 ZINC000100164781 569754360 /nfs/dbraw/zinc/75/43/60/569754360.db2.gz QRTCHJIMWRYDOL-RNHSVQDQSA-N 1 0 489.934 4.019 40 0 JIABRO C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](Cc1c([O-])c(C[NH+]3CCN(c4ccccc4)CC3)coc1=O)C2 ZINC000101363717 569794390 /nfs/dbraw/zinc/79/43/90/569794390.db2.gz DRHILAFDRGWNIH-AJTFRIOCSA-N 1 0 451.611 4.068 40 0 JIABRO 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ZINC000224621059 569951091 /nfs/dbraw/zinc/95/10/91/569951091.db2.gz QXWGLKIDCVOQCE-UHFFFAOYSA-N 1 0 487.691 4.109 40 0 JIABRO C[C@@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000224630638 569951505 /nfs/dbraw/zinc/95/15/05/569951505.db2.gz GEBPLDBMZNSKFH-INIZCTEOSA-N 1 0 484.449 4.060 40 0 JIABRO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224669587 569953021 /nfs/dbraw/zinc/95/30/21/569953021.db2.gz OOIDTHFSAVDWAA-UHFFFAOYSA-N 1 0 499.677 4.176 40 0 JIABRO C[C@@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O ZINC000224689231 569953662 /nfs/dbraw/zinc/95/36/62/569953662.db2.gz VIICHDXUMMYARB-SFHVURJKSA-N 1 0 497.583 4.162 40 0 JIABRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O ZINC000224691777 569953722 /nfs/dbraw/zinc/95/37/22/569953722.db2.gz INAKMKSSMBNZRT-DEOSSOPVSA-N 1 0 492.085 4.495 40 0 JIABRO Cc1cccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(=O)(=O)c2ccccc2)c1 ZINC000224759415 569956363 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40 0 JIABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409054845 570111260 /nfs/dbraw/zinc/11/12/60/570111260.db2.gz OCMBGFCHKXTLLH-MYPDDRRYSA-O 1 0 469.348 4.018 40 0 JIABRO Cc1ccc([C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 ZINC000409055347 570111513 /nfs/dbraw/zinc/11/15/13/570111513.db2.gz KYZMDGRSXLMGMN-LMOLPZMTSA-O 1 0 477.382 4.082 40 0 JIABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccccc2)cc1 ZINC000409057869 570112703 /nfs/dbraw/zinc/11/27/03/570112703.db2.gz WXVIVKWBLHNFRM-GWLUTCJNSA-O 1 0 453.349 4.318 40 0 JIABRO COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1OC ZINC000409059415 570113396 /nfs/dbraw/zinc/11/33/96/570113396.db2.gz NBSXUFANZZXIIR-AGCKMMHDSA-O 1 0 499.374 4.027 40 0 JIABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000409060089 570113762 /nfs/dbraw/zinc/11/37/62/570113762.db2.gz SMPLBDLMPDLEPA-XQJDIBTISA-O 1 0 499.374 4.027 40 0 JIABRO Cc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409061157 570114375 /nfs/dbraw/zinc/11/43/75/570114375.db2.gz WIEKXXFGKZCFSY-NGTVUAHZSA-O 1 0 453.349 4.318 40 0 JIABRO CC(=O)N1CC[N@H+](Cc2cccc(OC[C@@H]3CCCO3)c2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257223745 570115089 /nfs/dbraw/zinc/11/50/89/570115089.db2.gz DYQNELIFSZHIBZ-YWEHKCAJSA-N 1 0 473.617 4.316 40 0 JIABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409064266 570115714 /nfs/dbraw/zinc/11/57/14/570115714.db2.gz BWMCYFQQAURLFJ-OCZZZQCFSA-O 1 0 462.957 4.063 40 0 JIABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000409064472 570115884 /nfs/dbraw/zinc/11/58/84/570115884.db2.gz CNVCLGUFUFAOBJ-BZGJKYSBSA-O 1 0 457.312 4.149 40 0 JIABRO O=C(c1ccccc1OCCN1CCOCC1)N1CCC(Cc2cccc3cccnc32)CC1 ZINC000257244795 570121485 /nfs/dbraw/zinc/12/14/85/570121485.db2.gz IMUKYFFUJDYBHF-UHFFFAOYSA-N 1 0 459.590 4.041 40 0 JIABRO O=C(N1CCCC[C@H]2C[N@H+](Cc3ccc(N4CCCC4=O)cc3)C[C@H]21)C1(c2ccccc2)CC1 ZINC000257287190 570134771 /nfs/dbraw/zinc/13/47/71/570134771.db2.gz POWVNWAXOMCTHS-JYFHCDHNSA-N 1 0 457.618 4.358 40 0 JIABRO COc1ccc([C@H]2C[N@H+](C)[C@@H]3CCN(C(=O)c4ccc(Cc5ccc(F)cc5)nc4)C[C@@H]32)cc1 ZINC000257287485 570134872 /nfs/dbraw/zinc/13/48/72/570134872.db2.gz PQESAIAZWILWRX-ZONZVBGPSA-N 1 0 459.565 4.380 40 0 JIABRO CC(=O)N1CCN(Cc2cccc(OC[C@H]3CCCO3)c2)[C@H](c2ccc(OC(C)C)cc2)C1 ZINC000257301204 570138748 /nfs/dbraw/zinc/13/87/48/570138748.db2.gz RXJWSQVQSLAAET-SXOMAYOGSA-N 1 0 452.595 4.437 40 0 JIABRO CCn1cc(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c(C)n1 ZINC000257305437 570139969 /nfs/dbraw/zinc/13/99/69/570139969.db2.gz SPZFOYKGXWQKBH-SANMLTNESA-N 1 0 489.060 4.083 40 0 JIABRO COCCNc1nc([C@H]2CCCN(CC(=O)Nc3nc(C)c(C)s3)C2)cc2ccccc21 ZINC000257328248 570146886 /nfs/dbraw/zinc/14/68/86/570146886.db2.gz XEVDPTKBRPDXPC-IBGZPJMESA-N 1 0 453.612 4.185 40 0 JIABRO COc1ccccc1C[N@@H+]1CC[C@@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@H]12 ZINC000306130443 570178171 /nfs/dbraw/zinc/17/81/71/570178171.db2.gz JGLFXZDYJLEOSF-ABYGYWHVSA-N 1 0 485.632 4.072 40 0 JIABRO C[NH+](C)CCNc1nc(NCc2ccc(Cl)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328998542 570181077 /nfs/dbraw/zinc/18/10/77/570181077.db2.gz JSJQXUMTTUAMMZ-UHFFFAOYSA-N 1 0 465.907 4.125 40 0 JIABRO C[NH+](C)CCNc1nc(Nc2ccc(F)cc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329004807 570181260 /nfs/dbraw/zinc/18/12/60/570181260.db2.gz KTXPZXLNENUDRB-UHFFFAOYSA-N 1 0 469.870 4.396 40 0 JIABRO C[NH+](C)CCNc1nc(Nc2ccc(F)c(F)c2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329035814 570182605 /nfs/dbraw/zinc/18/26/05/570182605.db2.gz RFNBNWRHFVTEIN-UHFFFAOYSA-N 1 0 471.405 4.020 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2c(F)cccc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329071894 570183969 /nfs/dbraw/zinc/18/39/69/570183969.db2.gz ZTJQTZCGJZPLAQ-UHFFFAOYSA-N 1 0 467.442 4.271 40 0 JIABRO 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ZINC000005011097 554485347 /nfs/dbraw/zinc/48/53/47/554485347.db2.gz LVQCCACZDHAPJM-UHFFFAOYSA-N 1 0 457.014 4.248 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccc(OC)cc1 ZINC000006078209 554503119 /nfs/dbraw/zinc/50/31/19/554503119.db2.gz WMKYLTKGNJTMTM-UHFFFAOYSA-N 1 0 496.633 4.196 40 0 JIABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)cc(C)c3OC)cc2)CC1 ZINC000008898299 554788678 /nfs/dbraw/zinc/78/86/78/554788678.db2.gz CHSBTQSMDHSLFU-UHFFFAOYSA-N 1 0 491.455 4.035 40 0 JIABRO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000009329715 555100551 /nfs/dbraw/zinc/10/05/51/555100551.db2.gz DSURUBCWJNTTIP-FVJVTNMWSA-N 1 0 470.356 4.041 40 0 JIABRO COc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)cc2c1 ZINC000013498683 555423367 /nfs/dbraw/zinc/42/33/67/555423367.db2.gz VNWJWGYDVUSVOD-XMMPIXPASA-N 1 0 476.581 4.306 40 0 JIABRO Cc1cc(Cl)ccc1N(CC(=O)NCCC[NH+]1CCCCCC1)S(=O)(=O)c1ccccc1 ZINC000013647970 555552402 /nfs/dbraw/zinc/55/24/02/555552402.db2.gz YPZCTCBGRQRWKB-UHFFFAOYSA-N 1 0 478.058 4.226 40 0 JIABRO Cc1ccc(N(CC(=O)NCCC[NH+]2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000013673034 555564614 /nfs/dbraw/zinc/56/46/14/555564614.db2.gz SIMZMGSZFAFTPU-UHFFFAOYSA-N 1 0 478.058 4.226 40 0 JIABRO Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCC[NH+](C)C)cc1 ZINC000010111414 555622846 /nfs/dbraw/zinc/62/28/46/555622846.db2.gz MJKODJKIYVALCY-UHFFFAOYSA-N 1 0 465.619 4.072 40 0 JIABRO COc1ccccc1[C@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)N1CCC([NH+]2CCCCC2)CC1 ZINC000015017576 555858677 /nfs/dbraw/zinc/85/86/77/555858677.db2.gz AXWCAJIWYXHVTA-IXCJQBJRSA-N 1 0 461.606 4.412 40 0 JIABRO COc1ccc(C[N@@H+]2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)c(OC)c1OC ZINC000015890210 556061149 /nfs/dbraw/zinc/06/11/49/556061149.db2.gz YDMRCHRPYLUWKM-DEOSSOPVSA-N 1 0 466.622 4.406 40 0 JIABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000031524560 556398651 /nfs/dbraw/zinc/39/86/51/556398651.db2.gz LFJNDHFGTBFTON-JOCHJYFZSA-N 1 0 490.069 4.043 40 0 JIABRO CC1=C[C@@H](C[NH+]2CCN(c3ncccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 ZINC000035442656 560079683 /nfs/dbraw/zinc/07/96/83/560079683.db2.gz NZQNQPNIMSSLCS-HJOGWXRNSA-N 1 0 473.625 4.141 40 0 biogenic,in-vitro JIABRO Cc1c(NC(=O)c2ccc(CN3CC[NH+](Cc4ccccc4)CC3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000059437033 569603919 /nfs/dbraw/zinc/60/39/19/569603919.db2.gz UBCPFYXUVNSQSC-UHFFFAOYSA-N 1 0 495.627 4.055 40 0 JIABRO Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3ccc(N4CC[NH+](C)CC4)cc3)cc2c1 ZINC000035316458 569680548 /nfs/dbraw/zinc/68/05/48/569680548.db2.gz JFNLJAIBENZMAY-UHFFFAOYSA-N 1 0 470.573 4.024 40 0 JIABRO C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000070681142 569695729 /nfs/dbraw/zinc/69/57/29/569695729.db2.gz XJBYWFYXIAOOJI-PNJJVURISA-N 1 0 479.448 4.400 40 0 JIABRO C[NH+](C)C/C=C\C(=O)Nc1cc2c(cc1O[C@H]1CCOC1)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000085476334 569711002 /nfs/dbraw/zinc/71/10/02/569711002.db2.gz ULXXDDBFHOBEHA-QGZUEGPWSA-N 1 0 485.947 4.390 40 0 JIABRO COc1ccc(NC(=O)C2CC[NH+](Cc3ccccc3C)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000039750465 569811187 /nfs/dbraw/zinc/81/11/87/569811187.db2.gz QOIVEFQOJASLCW-UHFFFAOYSA-N 1 0 485.650 4.029 40 0 JIABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1 ZINC000039750723 569811351 /nfs/dbraw/zinc/81/13/51/569811351.db2.gz HPAXBNKCQJMADB-UHFFFAOYSA-N 1 0 455.624 4.020 40 0 JIABRO Cc1ccc(N(CCCC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(C)(=O)=O)cc1C ZINC000044874525 569839658 /nfs/dbraw/zinc/83/96/58/569839658.db2.gz HGHGEZHTOVXSRB-UHFFFAOYSA-N 1 0 471.667 4.152 40 0 JIABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218664288 569883495 /nfs/dbraw/zinc/88/34/95/569883495.db2.gz HIAINZJTIBWGDO-LQWHRVPQSA-N 1 0 471.406 4.155 40 0 JIABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 ZINC000223278762 569905951 /nfs/dbraw/zinc/90/59/51/569905951.db2.gz WCRZICWLHTVREZ-SFTDATJTSA-N 1 0 470.440 4.169 40 0 JIABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 ZINC000223279174 569905968 /nfs/dbraw/zinc/90/59/68/569905968.db2.gz BDFHWGPPSMSYNT-NHCUHLMSSA-N 1 0 470.440 4.169 40 0 JIABRO Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(C)(=O)=O ZINC000224512733 569946839 /nfs/dbraw/zinc/94/68/39/569946839.db2.gz DNIHILOCDROMJW-UHFFFAOYSA-N 1 0 478.058 4.107 40 0 JIABRO CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1)c1ccccc1F ZINC000224513744 569946873 /nfs/dbraw/zinc/94/68/73/569946873.db2.gz BPWCXWVWVPEIKH-UHFFFAOYSA-N 1 0 495.620 4.318 40 0 JIABRO O=c1sc2cc(S(=O)(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2n1Cc1ccccc1 ZINC000224520907 569947059 /nfs/dbraw/zinc/94/70/59/569947059.db2.gz JODXPNCMXOTWCS-UHFFFAOYSA-N 1 0 493.654 4.186 40 0 JIABRO CC[C@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000224632049 569951575 /nfs/dbraw/zinc/95/15/75/569951575.db2.gz VQLPVKAOVZLGFF-JOCHJYFZSA-N 1 0 478.058 4.105 40 0 JIABRO Cc1cccc(N(CC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(=O)(=O)c2ccccc2)c1 ZINC000224647967 569952130 /nfs/dbraw/zinc/95/21/30/569952130.db2.gz WQDKDBRHIIJXKK-UHFFFAOYSA-N 1 0 491.657 4.493 40 0 JIABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(Cl)c(Cl)c1 ZINC000224655860 569952418 /nfs/dbraw/zinc/95/24/18/569952418.db2.gz JXHNPUAQEZYDHT-UHFFFAOYSA-N 1 0 484.449 4.062 40 0 JIABRO O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224661417 569952616 /nfs/dbraw/zinc/95/26/16/569952616.db2.gz OCRXRTWHKMRXPE-UHFFFAOYSA-N 1 0 495.620 4.323 40 0 JIABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000224688364 569953584 /nfs/dbraw/zinc/95/35/84/569953584.db2.gz IUHWWQSYECZSIU-UHFFFAOYSA-N 1 0 469.651 4.167 40 0 JIABRO CC[C@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O ZINC000224691819 569953681 /nfs/dbraw/zinc/95/36/81/569953681.db2.gz INAKMKSSMBNZRT-XMMPIXPASA-N 1 0 492.085 4.495 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)c2ccccc2C)cc1 ZINC000224762077 569956576 /nfs/dbraw/zinc/95/65/76/569956576.db2.gz OZILPLMBWNEMMI-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO C[C@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O ZINC000224794179 569957927 /nfs/dbraw/zinc/95/79/27/569957927.db2.gz ZTNQWRZAJXCCIF-MRXNPFEDSA-N 1 0 484.449 4.060 40 0 JIABRO C[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O ZINC000224843271 569959962 /nfs/dbraw/zinc/95/99/62/569959962.db2.gz TWPOPXSQXUHRLU-SFHVURJKSA-N 1 0 497.583 4.162 40 0 JIABRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cc(C)ccc1C)S(C)(=O)=O ZINC000224844758 569960055 /nfs/dbraw/zinc/96/00/55/569960055.db2.gz BCUOZFVBNDUGGS-XMMPIXPASA-N 1 0 471.667 4.150 40 0 JIABRO CN(c1cccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)c1)S(=O)(=O)c1ccccc1 ZINC000224848630 569960290 /nfs/dbraw/zinc/96/02/90/569960290.db2.gz GQIGUMCEOQPUSG-UHFFFAOYSA-N 1 0 477.630 4.428 40 0 JIABRO COc1cc(C[NH+]2CCC(NC(=S)Nc3ccccc3Cl)CC2)cc(OC)c1OC ZINC000225227496 569984111 /nfs/dbraw/zinc/98/41/11/569984111.db2.gz WKBQHEOSUNGCEZ-UHFFFAOYSA-N 1 0 450.004 4.317 40 0 JIABRO CC[N@@H+]1CCC[C@@H]1CN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 ZINC000408647139 569992237 /nfs/dbraw/zinc/99/22/37/569992237.db2.gz BDTSCNQTQWQMBA-UFFKENNJSA-N 1 0 455.385 4.064 40 0 JIABRO C[C@@H]1CCC[N@H+](CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)C1 ZINC000225793492 570021951 /nfs/dbraw/zinc/02/19/51/570021951.db2.gz QAHKCQMSZVUHBH-QGZVFWFLSA-N 1 0 494.082 4.165 40 0 JIABRO O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCC[N@H+](Cc3ccccc3)C2)c2ccccc2O1 ZINC000225901581 570026594 /nfs/dbraw/zinc/02/65/94/570026594.db2.gz BTIPBAICGAPUFA-SQHAQQRYSA-N 1 0 469.585 4.009 40 0 JIABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 ZINC000409053615 570110766 /nfs/dbraw/zinc/11/07/66/570110766.db2.gz GMGUFIYRTSNLEA-RPBOFIJWSA-O 1 0 476.000 4.202 40 0 JIABRO CC(=O)N[C@]12CN(C(=O)C(C)(c3ccccc3)c3ccccc3)[C@H](c3ccccc3)[C@H]1CC[NH2+]C2 ZINC000257211855 570111552 /nfs/dbraw/zinc/11/15/52/570111552.db2.gz CATHHYULGWFEKJ-YCVRVPNXSA-N 1 0 467.613 4.061 40 0 JIABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409056377 570111995 /nfs/dbraw/zinc/11/19/95/570111995.db2.gz QXUQATNOTZHOCD-LTGPUSHMSA-O 1 0 476.984 4.488 40 0 JIABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409056676 570112118 /nfs/dbraw/zinc/11/21/18/570112118.db2.gz HTSFDNCPCKDVAQ-VTPLCQIWSA-O 1 0 453.349 4.318 40 0 JIABRO Cc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409059088 570113188 /nfs/dbraw/zinc/11/31/88/570113188.db2.gz OWVBHVBNAFCFEI-VTPLCQIWSA-O 1 0 453.349 4.318 40 0 JIABRO C[N@@H+]1CCN(C(=O)c2cccc(Nc3ncccn3)c2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257235335 570118705 /nfs/dbraw/zinc/11/87/05/570118705.db2.gz GXJFUZGSBJILBZ-FQEVSTJZSA-N 1 0 452.562 4.015 40 0 JIABRO COc1ccccc1-c1cc(C(=O)N2[C@@H]3CCC[C@@H]4[NH2+][C@@H](C[C@@]43C)[C@@H]2Cc2ccccc2)[nH]n1 ZINC000257285787 570134311 /nfs/dbraw/zinc/13/43/11/570134311.db2.gz PIWZAHCWQRTFQQ-BJZLELLRSA-N 1 0 456.590 4.442 40 0 JIABRO COCCNc1nc([C@H]2CCCN(CC(=O)Nc3ccc4c(c3)nc(C)n4C)C2)cc2ccccc21 ZINC000257316049 570143298 /nfs/dbraw/zinc/14/32/98/570143298.db2.gz VDXLSUHWUBQQPB-NRFANRHFSA-N 1 0 486.620 4.306 40 0 JIABRO OCCC[N@@H+](Cc1ccc(OCCF)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 ZINC000257320325 570144454 /nfs/dbraw/zinc/14/44/54/570144454.db2.gz VWGWRIDUXFPECC-JOCHJYFZSA-N 1 0 450.554 4.388 40 0 JIABRO Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCC[N@H+]3CCC[C@H](C)C3)cc2)S(C)(=O)=O)c1 ZINC000260773226 570157741 /nfs/dbraw/zinc/15/77/41/570157741.db2.gz ZTAPSAATHSIJTC-NRFANRHFSA-N 1 0 471.667 4.121 40 0 JIABRO O=C(c1c2ccccc2c2n1CCCN(Cc1ccccc1)C2=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000306127784 570178103 /nfs/dbraw/zinc/17/81/03/570178103.db2.gz GHMJHHNZIMACAA-UHFFFAOYSA-N 1 0 479.584 4.045 40 0 JIABRO Cc1ccsc1C[N@@H+]1CC[C@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@H]12 ZINC000306140866 570178520 /nfs/dbraw/zinc/17/85/20/570178520.db2.gz VFWRFHLWCYTSLY-HOFKKMOUSA-N 1 0 475.662 4.433 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(-c2ccncc2)n1 ZINC000328957314 570179287 /nfs/dbraw/zinc/17/92/87/570179287.db2.gz AJZVWGBOEZQPPU-UHFFFAOYSA-N 1 0 450.896 4.162 40 0 JIABRO C[NH+](C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2ccccn2)n1 ZINC000328981159 570180351 /nfs/dbraw/zinc/18/03/51/570180351.db2.gz GRJBHAJMFVYDMS-UHFFFAOYSA-N 1 0 470.421 4.137 40 0 JIABRO COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH+]4CCC(C(N)=O)CC4)C=C3C)o2)cc1 ZINC000030883306 291525849 /nfs/dbraw/zinc/52/58/49/291525849.db2.gz VKOHWFDIQKLWSB-FIXSFTCYSA-N 1 0 466.626 4.340 40 0 biogenic,in-vitro JIABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1Cl ZINC000001342325 194098690 /nfs/dbraw/zinc/09/86/90/194098690.db2.gz FUUYRKDOAQNZMH-GOSISDBHSA-N 1 0 482.968 4.429 40 0 JIABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374752 194109050 /nfs/dbraw/zinc/10/90/50/194109050.db2.gz ILKZSLHZJJPWGT-VWLOTQADSA-N 1 0 484.560 4.318 40 0 JIABRO O=C(c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000004374469 194388591 /nfs/dbraw/zinc/38/85/91/194388591.db2.gz CDPOFXVLELFQGF-NXHRZFHOSA-N 1 0 498.347 4.226 40 0 JIABRO O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[N@@H+]1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1 ZINC000012602404 195047550 /nfs/dbraw/zinc/04/75/50/195047550.db2.gz KMKFFZIYKPJAJJ-ODGPQVTHSA-N 1 0 457.540 4.204 40 0 biogenic,in-vitro JIABRO COc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000012707833 195093522 /nfs/dbraw/zinc/09/35/22/195093522.db2.gz MVVUBKXKCJKXTB-UHFFFAOYSA-N 1 0 454.958 4.320 40 0 JIABRO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1 ZINC000020608881 195182358 /nfs/dbraw/zinc/18/23/58/195182358.db2.gz NOTZPVLPCAZBJV-UHFFFAOYSA-N 1 0 474.001 4.455 40 0 JIABRO COc1ccc2c(c1)N[C@]1(CCC[N@H+](CCCCN3C(=O)c4ccccc4C3=O)C1)c1cccn1-2 ZINC000057719930 195358324 /nfs/dbraw/zinc/35/83/24/195358324.db2.gz SROXKDMOZWTALT-NDEPHWFRSA-N 1 0 470.573 4.279 40 0 JIABRO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)[NH2+][C@@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000064164092 195434192 /nfs/dbraw/zinc/43/41/92/195434192.db2.gz UZAGMHTVNWVYRT-PQNFPLSNSA-N 1 0 490.025 4.183 40 0 JIABRO CC[NH+](CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1cc(OC)ccc1OC ZINC000095116716 520604942 /nfs/dbraw/zinc/60/49/42/520604942.db2.gz FKQKMZMYYRTAQT-XMMPIXPASA-N 1 0 464.562 4.396 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000006193240 520621924 /nfs/dbraw/zinc/62/19/24/520621924.db2.gz YTKOVPPMGYLEKM-UHFFFAOYSA-N 1 0 454.640 4.347 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000006078245 520622467 /nfs/dbraw/zinc/62/24/67/520622467.db2.gz IJJWKDFRQAWAOD-UHFFFAOYSA-N 1 0 465.667 4.149 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)N[C@H](C)c3ccccc3)cc2c1 ZINC000006196629 521282788 /nfs/dbraw/zinc/28/27/88/521282788.db2.gz HNQSIUBLOULILU-HXUWFJFHSA-N 1 0 478.662 4.460 40 0 JIABRO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccccc1F ZINC000016195888 522456957 /nfs/dbraw/zinc/45/69/57/522456957.db2.gz RZDVSDKTGDDPIT-UHFFFAOYSA-N 1 0 478.973 4.046 40 0 JIABRO COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c3ccccc3)on1)CC2 ZINC000008623646 523029121 /nfs/dbraw/zinc/02/91/21/523029121.db2.gz GELOVTZWEYKQDU-UNMCSNQZSA-N 1 0 475.589 4.102 40 0 biogenic,in-vitro JIABRO CN(Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCc3ccccc3C2)no1)c1ccccc1 ZINC000012482816 523170443 /nfs/dbraw/zinc/17/04/43/523170443.db2.gz LDZXPEHCKCCOKU-UPVQGACJSA-N 1 0 458.606 4.054 40 0 biogenic,in-vitro JIABRO Cc1cccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1C ZINC000044857349 524522460 /nfs/dbraw/zinc/52/24/60/524522460.db2.gz AMDXSGCWUTZJOK-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c2ccccc2C)cc1 ZINC000044857259 525505755 /nfs/dbraw/zinc/50/57/55/525505755.db2.gz LADCOWYXFPWYGV-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO COc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@]3(c4cccc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000035807503 525840062 /nfs/dbraw/zinc/84/00/62/525840062.db2.gz GFPWAQIHWBGSEM-GCDSYTDFSA-N 1 0 493.563 4.018 40 0 JIABRO Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CC[NH+](C4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000019221963 526234278 /nfs/dbraw/zinc/23/42/78/526234278.db2.gz FHLQSXFNPZDUBI-AREMUKBSSA-N 1 0 489.668 4.368 40 0 JIABRO O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000044857238 526703548 /nfs/dbraw/zinc/70/35/48/526703548.db2.gz VNYBNWBINGIURV-UHFFFAOYSA-N 1 0 498.048 4.448 40 0 JIABRO Cn1cc(C[N@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)c3ccccc3)c4=O)C2)c2ccccc21 ZINC000006137760 527207323 /nfs/dbraw/zinc/20/73/23/527207323.db2.gz KUDYKEZDIMCQGB-PZJWPPBQSA-N 1 0 452.558 4.212 40 0 biogenic,in-vitro JIABRO COC(=O)[C@@H](NC(=O)[C@H]([NH3+])CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C ZINC000005084775 554486591 /nfs/dbraw/zinc/48/65/91/554486591.db2.gz HYLBJCWJBAFCRX-RPBOFIJWSA-N 1 0 476.642 4.353 40 0 JIABRO COC(=O)[C@]1(c2ccc(N(C)C)cc2OC)C[C@@H]2CCC[N@H+](C2)CCc2c3ccccc3[nH]c21 ZINC000005615914 554492373 /nfs/dbraw/zinc/49/23/73/554492373.db2.gz PIFNLEHBGRNRKU-VKGTZQKMSA-N 1 0 461.606 4.360 40 0 JIABRO O=c1cc(CSc2ccccn2)nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]1 ZINC000013639823 555546577 /nfs/dbraw/zinc/54/65/77/555546577.db2.gz BNFKWYJWFIUQQQ-UHFFFAOYSA-N 1 0 469.614 4.369 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCC2)c2ccc(C(C)C)cc2)cc1 ZINC000010277492 555671466 /nfs/dbraw/zinc/67/14/66/555671466.db2.gz LPYBUWNHNWJTKQ-UHFFFAOYSA-N 1 0 471.667 4.306 40 0 JIABRO CCOc1cc(C[NH2+]CCCN2CCOCC2)cc(Br)c1OCc1ccccc1F ZINC000022074086 555870949 /nfs/dbraw/zinc/87/09/49/555870949.db2.gz VNJKTCAAXCDCEL-UHFFFAOYSA-N 1 0 481.406 4.378 40 0 JIABRO CCOc1c(Br)cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1OC ZINC000022109036 555875836 /nfs/dbraw/zinc/87/58/36/555875836.db2.gz KIJLFXBIWRKUMB-UHFFFAOYSA-N 1 0 478.416 4.104 40 0 JIABRO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)c2)cc1 ZINC000015140167 555880401 /nfs/dbraw/zinc/88/04/01/555880401.db2.gz QAVSEPLGBZEFEV-UHFFFAOYSA-N 1 0 463.603 4.322 40 0 JIABRO Clc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000022929912 555982848 /nfs/dbraw/zinc/98/28/48/555982848.db2.gz GCGCOHUVSORXEV-XMMPIXPASA-N 1 0 451.018 4.219 40 0 JIABRO COc1cc(OC)c(OC)cc1C[N@@H+]1CCC[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 ZINC000015890212 556061092 /nfs/dbraw/zinc/06/10/92/556061092.db2.gz NEUFJLVCLOJWFQ-HSZRJFAPSA-N 1 0 466.622 4.406 40 0 JIABRO CCOc1cc(CNCC[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccccc1Cl ZINC000023471964 556073834 /nfs/dbraw/zinc/07/38/34/556073834.db2.gz IXZGPKOPKATEJF-HNNXBMFYSA-N 1 0 471.823 4.140 40 0 JIABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000023697359 556083970 /nfs/dbraw/zinc/08/39/70/556083970.db2.gz AYQBABVDTHZCBI-JOCHJYFZSA-N 1 0 490.069 4.043 40 0 JIABRO Cc1cccc2cc([C@H](c3nnnn3C3CCCCC3)N3CC[NH+](C4CCCCC4)CC3)c(=O)[nH]c12 ZINC000019236431 556337078 /nfs/dbraw/zinc/33/70/78/556337078.db2.gz MBBKWNBYXTWUKD-AREMUKBSSA-N 1 0 489.668 4.368 40 0 JIABRO CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019499556 556348901 /nfs/dbraw/zinc/34/89/01/556348901.db2.gz PZERERFHTDIIDM-VWLOTQADSA-N 1 0 491.684 4.316 40 0 JIABRO O=C(NCc1ccccc1C[NH+]1CCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000030556006 556367022 /nfs/dbraw/zinc/36/70/22/556367022.db2.gz IEKRQOAZJGTGQI-UHFFFAOYSA-N 1 0 476.042 4.040 40 0 JIABRO COc1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@@H](C)C3)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000030751610 556371242 /nfs/dbraw/zinc/37/12/42/556371242.db2.gz JUPUHXYMDAUVOL-HXUWFJFHSA-N 1 0 485.650 4.354 40 0 JIABRO CC(=O)N1CC[NH+](C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccc(N(C)C)cc4)o3)C[C@H]2C(C)C)CC1 ZINC000035442671 560079713 /nfs/dbraw/zinc/07/97/13/560079713.db2.gz SMIJGLWESJLQJA-GNKBHMEESA-N 1 0 479.669 4.364 40 0 biogenic,in-vitro JIABRO Cc1ccc(Cl)cc1N1CC[NH+](C[C@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@H](O)[C@@H]32)CC1 ZINC000061997552 569609796 /nfs/dbraw/zinc/60/97/96/569609796.db2.gz AQMMEIYJVYEMNA-STIQENPTSA-N 1 0 459.030 4.055 40 0 JIABRO COc1ccc2cc(C[N@H+]([C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000033937241 569638683 /nfs/dbraw/zinc/63/86/83/569638683.db2.gz AATGKHJOJIFPHB-ILBGXUMGSA-N 1 0 494.640 4.234 40 0 JIABRO Cc1ccc(C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@]3(c4cc(C)ccc4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000035806741 569711501 /nfs/dbraw/zinc/71/15/01/569711501.db2.gz PICJIFBNVOJSFY-QAQXJPMASA-N 1 0 477.564 4.318 40 0 JIABRO CC(C)N1CC[N@H+](CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)Nc3ccc(Cl)cc3)cn21 ZINC000096156810 569737059 /nfs/dbraw/zinc/73/70/59/569737059.db2.gz YLIBQWHJZLMCON-OAQYLSRUSA-N 1 0 452.990 4.112 40 0 JIABRO COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1N1CC[NH+](C)CC1 ZINC000107582605 569856647 /nfs/dbraw/zinc/85/66/47/569856647.db2.gz XNXWGUONCYHFAW-UHFFFAOYSA-N 1 0 483.204 4.224 40 0 JIABRO COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)c1 ZINC000223251763 569904926 /nfs/dbraw/zinc/90/49/26/569904926.db2.gz VKBSSCITRIUWEI-XZOQPEGZSA-N 1 0 464.591 4.052 40 0 JIABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000223277778 569905888 /nfs/dbraw/zinc/90/58/88/569905888.db2.gz HSNRGKAHXCGTAV-SFTDATJTSA-N 1 0 459.541 4.425 40 0 JIABRO Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000224470023 569945438 /nfs/dbraw/zinc/94/54/38/569945438.db2.gz WBMQHPRRFXYIDL-MOHJPFBDSA-N 1 0 460.603 4.218 40 0 JIABRO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000224510865 569946780 /nfs/dbraw/zinc/94/67/80/569946780.db2.gz HCIHMSQZBVEZDL-JOCHJYFZSA-N 1 0 498.476 4.450 40 0 JIABRO COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000224523007 569947132 /nfs/dbraw/zinc/94/71/32/569947132.db2.gz MSASSUCVUITXNR-UHFFFAOYSA-N 1 0 499.677 4.032 40 0 JIABRO CC(C)n1c2ccc(S(=O)(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)cc2sc1=O ZINC000224540381 569947691 /nfs/dbraw/zinc/94/76/91/569947691.db2.gz CTOPMPJRDDQMIT-UHFFFAOYSA-N 1 0 459.637 4.108 40 0 JIABRO O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000224593534 569949885 /nfs/dbraw/zinc/94/98/85/569949885.db2.gz CXMYRUQCKRCBIU-UHFFFAOYSA-N 1 0 498.048 4.448 40 0 JIABRO Cc1ccccc1CN(c1ccc(C(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1)S(C)(=O)=O ZINC000224604910 569950333 /nfs/dbraw/zinc/95/03/33/569950333.db2.gz VBVJGPANOCPGSJ-UHFFFAOYSA-N 1 0 491.657 4.487 40 0 JIABRO CN(c1ccc(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1)S(=O)(=O)c1ccccc1 ZINC000224656933 569952477 /nfs/dbraw/zinc/95/24/77/569952477.db2.gz LJVJKMGHFABKMT-UHFFFAOYSA-N 1 0 477.630 4.428 40 0 JIABRO C[C@@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000224665940 569952814 /nfs/dbraw/zinc/95/28/14/569952814.db2.gz OKUMJQGHOHOJOU-KRWDZBQOSA-N 1 0 498.476 4.450 40 0 JIABRO CC(C)(C)c1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)cc1 ZINC000224667424 569952920 /nfs/dbraw/zinc/95/29/20/569952920.db2.gz WPGGDMUTKZUCKY-UHFFFAOYSA-N 1 0 471.667 4.052 40 0 JIABRO COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224669653 569953050 /nfs/dbraw/zinc/95/30/50/569953050.db2.gz VWUWXCRCTIALCX-UHFFFAOYSA-N 1 0 499.677 4.032 40 0 JIABRO CN(c1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000224768164 569956797 /nfs/dbraw/zinc/95/67/97/569956797.db2.gz JAPNHMUWIWKTJV-UHFFFAOYSA-N 1 0 463.603 4.038 40 0 JIABRO Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1 ZINC000224771253 569956936 /nfs/dbraw/zinc/95/69/36/569956936.db2.gz DLWVYCXWDACGBK-UHFFFAOYSA-N 1 0 477.630 4.346 40 0 JIABRO Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1S(=O)(=O)N1CCCCCC1 ZINC000224775629 569957119 /nfs/dbraw/zinc/95/71/19/569957119.db2.gz YDXMBNIWBWSPTP-UHFFFAOYSA-N 1 0 469.651 4.086 40 0 JIABRO CSc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCC2)cc1NC(=O)C(C)C ZINC000224804104 569958314 /nfs/dbraw/zinc/95/83/14/569958314.db2.gz JNECGEPECREHNX-UHFFFAOYSA-N 1 0 461.653 4.077 40 0 JIABRO CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@@H]4[C@@H](CC[C@@H]5[C@H]4C[N@H+]4C[C@@H](C)CC[C@H]4[C@@]5(C)O)[C@@H]3CC(=O)[C@H]2C1 ZINC000242548094 570053954 /nfs/dbraw/zinc/05/39/54/570053954.db2.gz LCJGVSFMDQXVDC-MYEMFBMISA-N 1 0 471.682 4.457 40 0 JIABRO CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccc1)CC2=O ZINC000253401540 570096728 /nfs/dbraw/zinc/09/67/28/570096728.db2.gz NFZQOVFYDXVJFX-QQLRTLFNSA-N 1 0 475.633 4.017 40 0 JIABRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc(-c3cscn3)cc2)CC1 ZINC000253476161 570099593 /nfs/dbraw/zinc/09/95/93/570099593.db2.gz RGWFVVKSJUSKTE-UHFFFAOYSA-N 1 0 450.608 4.151 40 0 JIABRO Cc1cccnc1C[N@@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)C1 ZINC000257201209 570108151 /nfs/dbraw/zinc/10/81/51/570108151.db2.gz AGTMURTWGWNZIT-SANMLTNESA-N 1 0 472.029 4.262 40 0 JIABRO O=C(CCc1ccccc1)N1C[C@@H]2CCCCN(C(=O)c3cccc(Cn4ccnc4)c3)[C@@H]2C1 ZINC000257209548 570110835 /nfs/dbraw/zinc/11/08/35/570110835.db2.gz BQVMPTWCXONOBL-IZZNHLLZSA-N 1 0 456.590 4.017 40 0 JIABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409056883 570112100 /nfs/dbraw/zinc/11/21/00/570112100.db2.gz FBVBQHREEWKUKS-VNGKGULCSA-O 1 0 477.382 4.082 40 0 JIABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccccc2)cc1 ZINC000409057878 570112698 /nfs/dbraw/zinc/11/26/98/570112698.db2.gz WXVIVKWBLHNFRM-VTPLCQIWSA-O 1 0 453.349 4.318 40 0 JIABRO Cc1cc(C(=O)N2CCC[C@H](Cc3cccc4n[nH]cc43)CC2)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257216182 570113036 /nfs/dbraw/zinc/11/30/36/570113036.db2.gz CTMISUFPMQFEJX-FQEVSTJZSA-N 1 0 460.626 4.130 40 0 JIABRO Cc1ccccc1/C=[N+]1\NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000409060319 570113816 /nfs/dbraw/zinc/11/38/16/570113816.db2.gz PUAMUUVCVRRRSG-GWLUTCJNSA-O 1 0 453.349 4.318 40 0 JIABRO Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000409060490 570113849 /nfs/dbraw/zinc/11/38/49/570113849.db2.gz WIOHNQABLHMRIO-MYPDDRRYSA-O 1 0 453.349 4.318 40 0 JIABRO Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)CCC[NH+]3Cc4ccccc4C3)n2)nc1 ZINC000257219261 570113882 /nfs/dbraw/zinc/11/38/82/570113882.db2.gz DGEYXBJAFZITMS-VWLOTQADSA-N 1 0 469.589 4.497 40 0 JIABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409062231 570114939 /nfs/dbraw/zinc/11/49/39/570114939.db2.gz QEPVIGHQQNJYEM-SCXNTYLCSA-O 1 0 456.566 4.143 40 0 JIABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409062265 570114952 /nfs/dbraw/zinc/11/49/52/570114952.db2.gz QXZQSKUELISRAP-LOSJGSFVSA-O 1 0 493.990 4.341 40 0 JIABRO COc1cccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409062650 570115052 /nfs/dbraw/zinc/11/50/52/570115052.db2.gz YJCWNOZUPLULCP-MYPDDRRYSA-O 1 0 469.348 4.018 40 0 JIABRO COc1cccc(-c2cc(C(=O)N3[C@@H]4CCC[C@@H]5[NH2+][C@@H](C[C@@]54C)[C@@H]3Cc3ccccc3)[nH]n2)c1 ZINC000257224560 570115449 /nfs/dbraw/zinc/11/54/49/570115449.db2.gz FCHIRGCQNXWXAA-SVNGMSFNSA-N 1 0 456.590 4.442 40 0 JIABRO CC(=O)N[C@]12CN(C(=O)C3(c4cccc(F)c4)CCCC3)[C@H](c3ccccc3)[C@H]1CC[N@@H+](C)C2 ZINC000257228093 570116457 /nfs/dbraw/zinc/11/64/57/570116457.db2.gz FSGXHMPLXRQUPK-INNMJMHTSA-N 1 0 463.597 4.048 40 0 JIABRO CC(=O)Nc1cccc(NC(=O)CC[C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]2NC(=O)OC(C)(C)C)c1 ZINC000257250434 570123278 /nfs/dbraw/zinc/12/32/78/570123278.db2.gz JMMYRJLOJGIQDL-QPPBQGQZSA-N 1 0 480.609 4.389 40 0 JIABRO CC(=O)Nc1ccc(NC(=O)CN2CCC([C@@]3(C)CCCCN(C(C)C)C3=O)CC2)c(Cl)c1 ZINC000257252208 570123711 /nfs/dbraw/zinc/12/37/11/570123711.db2.gz JTXYSXGWZAPPFT-RUZDIDTESA-N 1 0 477.049 4.376 40 0 JIABRO COCCOc1cc(C[N@H+](CCCO)C[C@@H](O)Cn2c3ccccc3c3ccccc32)ccc1OC ZINC000257258691 570125858 /nfs/dbraw/zinc/12/58/58/570125858.db2.gz KVCMOMFJBNLXQW-HSZRJFAPSA-N 1 0 492.616 4.074 40 0 JIABRO CC(=O)Nc1cc(NC(=O)C[N@@H+]2CC[C@@]3(C)[C@@H]2CCCCC(=O)N3Cc2ccccc2)ccc1C ZINC000257260771 570126612 /nfs/dbraw/zinc/12/66/12/570126612.db2.gz LEGXSWSSGPNLQF-LSYYVWMOSA-N 1 0 476.621 4.328 40 0 JIABRO Cc1nc([C@@H]2CCCN2C(=O)CCC[NH+]2CCCCCC2)ncc1C(=O)Nc1ccc(F)cc1 ZINC000257267790 570128877 /nfs/dbraw/zinc/12/88/77/570128877.db2.gz MITJDCHOTSDYGC-QHCPKHFHSA-N 1 0 467.589 4.496 40 0 JIABRO COc1ccc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)cc1O ZINC000257276078 570131422 /nfs/dbraw/zinc/13/14/22/570131422.db2.gz NSGLEGGWJKKUIO-SANMLTNESA-N 1 0 489.012 4.107 40 0 JIABRO CNC(=O)c1cccc([C@H]2C[N@H+](Cc3ccccc3-c3ccccc3OC)CCN2C(C)=O)c1 ZINC000257287090 570134791 /nfs/dbraw/zinc/13/47/91/570134791.db2.gz POMKPCDEJOUCFW-AREMUKBSSA-N 1 0 457.574 4.127 40 0 JIABRO COCC[N@@H+]1CC[C@H](CNC(=O)C2(Cc3cccc(-c4cc(C)cc(C)c4)c3)CCOCC2)C1 ZINC000257300205 570138515 /nfs/dbraw/zinc/13/85/15/570138515.db2.gz RTIVTXAMDZAZAV-RUZDIDTESA-N 1 0 464.650 4.394 40 0 JIABRO Cc1nc2ccccc2n1CCCC(=O)N1CCCC[C@@H]1c1cc(C(=O)NC2CCCC2)[nH]n1 ZINC000257311527 570141873 /nfs/dbraw/zinc/14/18/73/570141873.db2.gz UJXSAQSBDSCIMD-XMMPIXPASA-N 1 0 462.598 4.274 40 0 JIABRO O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)N1CCC[C@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 ZINC000257329134 570147243 /nfs/dbraw/zinc/14/72/43/570147243.db2.gz XIQGSCZSFUJLSC-DEOSSOPVSA-N 1 0 477.584 4.377 40 0 JIABRO Cc1ccsc1C[N@@H+]1CC[C@@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@@H]12 ZINC000306140869 570178609 /nfs/dbraw/zinc/17/86/09/570178609.db2.gz VFWRFHLWCYTSLY-YIXXDRMTSA-N 1 0 475.662 4.433 40 0 JIABRO C[NH+](C)CCCNc1nc(NCc2ccc(F)c(F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328965908 570179711 /nfs/dbraw/zinc/17/97/11/570179711.db2.gz CGDIGGLTAOPQKA-UHFFFAOYSA-N 1 0 481.469 4.140 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(-c2cccnc2)n1 ZINC000329051445 570183050 /nfs/dbraw/zinc/18/30/50/570183050.db2.gz UXKCQPOCCBVBEE-UHFFFAOYSA-N 1 0 450.896 4.162 40 0 JIABRO O=C(Nc1ccccc1Cl)N(CC[NH+]1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000001342201 194098629 /nfs/dbraw/zinc/09/86/29/194098629.db2.gz UDPOJIWCLBFWPW-UHFFFAOYSA-N 1 0 482.968 4.083 40 0 JIABRO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374767 194109175 /nfs/dbraw/zinc/10/91/75/194109175.db2.gz AKQOWSUGBATYQF-DEOSSOPVSA-N 1 0 476.581 4.451 40 0 JIABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]C[C@H]3CCCO3)C[C@@H](c3ccccc3F)N21 ZINC000012603059 195048137 /nfs/dbraw/zinc/04/81/37/195048137.db2.gz YYHHDVFRVXBRKV-SWLHOSDCSA-N 1 0 477.580 4.420 40 0 biogenic,in-vitro JIABRO COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)c1 ZINC000224831112 195463441 /nfs/dbraw/zinc/46/34/41/195463441.db2.gz YZHRVKXRVOGVBI-BJKOFHAPSA-N 1 0 457.559 4.462 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000006193249 520622735 /nfs/dbraw/zinc/62/27/35/520622735.db2.gz KBXIHTZZRQURHM-UHFFFAOYSA-N 1 0 472.680 4.207 40 0 JIABRO CN(c1ccccc1C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000044871520 523654977 /nfs/dbraw/zinc/65/49/77/523654977.db2.gz JFPGYQDTHJODKT-UHFFFAOYSA-N 1 0 463.603 4.038 40 0 JIABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)NCCc3ccccc3)cc2c1 ZINC000006197729 524057895 /nfs/dbraw/zinc/05/78/95/524057895.db2.gz BDFBRBDKORHKCF-UHFFFAOYSA-N 1 0 464.679 4.352 40 0 JIABRO Cc1ccc(Cl)cc1N1CC[NH+](C[C@H](O)COCCOC23CC4CC(CC(C4)C2)C3)CC1 ZINC000041689885 524735427 /nfs/dbraw/zinc/73/54/27/524735427.db2.gz PLTNLBDKVGEYCF-YXPXJKJVSA-N 1 0 463.062 4.133 40 0 JIABRO Cc1cc(Cn2cc3c4c2cccc4[C@H](CC(C)C)[NH2+][C@H](C(=O)NCc2nccs2)C3)no1 ZINC000049171933 524922751 /nfs/dbraw/zinc/92/27/51/524922751.db2.gz SVQYEVDYHVGHOW-SFTDATJTSA-N 1 0 463.607 4.360 40 0 biogenic,in-vitro JIABRO COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000044939490 525054181 /nfs/dbraw/zinc/05/41/81/525054181.db2.gz RWAMADDETSWRGM-UHFFFAOYSA-N 1 0 493.629 4.193 40 0 JIABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1cccc(Cl)c1Cl ZINC000044873919 525149826 /nfs/dbraw/zinc/14/98/26/525149826.db2.gz XFZSYEBYXSZUJY-UHFFFAOYSA-N 1 0 484.449 4.062 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCC2)c2ccc(C)c(Cl)c2)cc1 ZINC000013674934 525503437 /nfs/dbraw/zinc/50/34/37/525503437.db2.gz ABKDERAQAHIBIJ-UHFFFAOYSA-N 1 0 478.058 4.144 40 0 JIABRO O[C@@H](COCCOC12CC3CC(CC(C3)C1)C2)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000041689864 527657742 /nfs/dbraw/zinc/65/77/42/527657742.db2.gz GPVXGQBASZHJIU-RHCLBKJASA-N 1 0 482.587 4.190 40 0 JIABRO COc1ccc([C@H]2C[C@@H]3C[C@H](COC(=O)c4cc(OC)c(OC)c(OC)c4)CC[N@@H+]3C2)cc1 ZINC000005220688 554487086 /nfs/dbraw/zinc/48/70/86/554487086.db2.gz VEJCWCSDKURLNQ-QMMLZNLJSA-N 1 0 455.551 4.146 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000006193206 554517035 /nfs/dbraw/zinc/51/70/35/554517035.db2.gz DXDMUAVQVZYAHY-UHFFFAOYSA-N 1 0 494.661 4.174 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)NCCc1ccccc1 ZINC000006193339 554517372 /nfs/dbraw/zinc/51/73/72/554517372.db2.gz DYCOGMBPTFQMBA-UHFFFAOYSA-N 1 0 450.652 4.098 40 0 JIABRO COc1cc2cc(CN(CCC[NH+](C)C)C(=S)Nc3cccc(C)c3)c(=O)[nH]c2cc1OC ZINC000006442331 554536401 /nfs/dbraw/zinc/53/64/01/554536401.db2.gz SLMVXPXEGUKVCI-UHFFFAOYSA-N 1 0 468.623 4.004 40 0 JIABRO COc1ccc2cc(C[N@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498764 555424129 /nfs/dbraw/zinc/42/41/29/555424129.db2.gz ZUDSJNFSLNMDAZ-DEOSSOPVSA-N 1 0 476.581 4.306 40 0 JIABRO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 ZINC000013500181 555437290 /nfs/dbraw/zinc/43/72/90/555437290.db2.gz DGKIKIAKZDCIHA-UKILVPOCSA-N 1 0 494.640 4.378 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2cccc(C)c2C)cc1 ZINC000013632748 555542575 /nfs/dbraw/zinc/54/25/75/555542575.db2.gz VALKGOMVDFVTLJ-UHFFFAOYSA-N 1 0 471.667 4.045 40 0 JIABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCCCC3)ccc2C)c(C)c1 ZINC000013669757 555559985 /nfs/dbraw/zinc/55/99/85/555559985.db2.gz XETKXYIZCKXQQA-UHFFFAOYSA-N 1 0 457.640 4.409 40 0 JIABRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)C1 ZINC000020038789 555612471 /nfs/dbraw/zinc/61/24/71/555612471.db2.gz WPKNXPDWRKHDBL-ROUUACIJSA-N 1 0 464.031 4.239 40 0 JIABRO Cc1ccccc1N(CC(=O)NCCC[NH+]1CCC(C)CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000010540826 555724270 /nfs/dbraw/zinc/72/42/70/555724270.db2.gz IKRCAWSZOTYDRP-UHFFFAOYSA-N 1 0 478.058 4.082 40 0 JIABRO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](CCOc2ccc3c(c2)occ(-c2ccccc2)c3=O)C1 ZINC000023127112 556016892 /nfs/dbraw/zinc/01/68/92/556016892.db2.gz MYYFTXDEUWGRON-PZJWPPBQSA-N 1 0 454.526 4.120 40 0 JIABRO CC1=C[C@@H](C[NH+]2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(Cc2c[nH]c3ccccc23)o1 ZINC000030882991 556386770 /nfs/dbraw/zinc/38/67/70/556386770.db2.gz GDMRUXYKHWXESR-GVUKDKGQSA-N 1 0 491.680 4.149 40 0 biogenic,in-vitro JIABRO CC1=C[C@@H](C[NH+]2CCN(C)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 ZINC000035442680 560079681 /nfs/dbraw/zinc/07/96/81/560079681.db2.gz SBJZLXFKQWHPKA-LSQMVHIFSA-N 1 0 451.659 4.447 40 0 biogenic,in-vitro JIABRO Cc1ccc(C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@]3(c4cccc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000064198085 569616276 /nfs/dbraw/zinc/61/62/76/569616276.db2.gz XBZFWBUPXLINMY-PEMRLZPOSA-N 1 0 477.564 4.318 40 0 JIABRO COc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4cccc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000064165281 569616394 /nfs/dbraw/zinc/61/63/94/569616394.db2.gz GFPWAQIHWBGSEM-LZEUDMGESA-N 1 0 493.563 4.018 40 0 JIABRO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000033937307 569638877 /nfs/dbraw/zinc/63/88/77/569638877.db2.gz RDPUMDNEYJVAKA-VWNXMTODSA-N 1 0 464.614 4.288 40 0 JIABRO Clc1ccc(Cn2ncc3c2ncnc3N2CC[NH+](CCOc3ccccc3)CC2)c(Cl)c1 ZINC000036729269 569780596 /nfs/dbraw/zinc/78/05/96/569780596.db2.gz NHLUAAFMXJYKMA-UHFFFAOYSA-N 1 0 483.403 4.382 40 0 JIABRO O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039744047 569811239 /nfs/dbraw/zinc/81/12/39/569811239.db2.gz PDKBCJVUBOTZCE-NRFANRHFSA-N 1 0 455.986 4.100 40 0 JIABRO O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039744050 569811262 /nfs/dbraw/zinc/81/12/62/569811262.db2.gz PDKBCJVUBOTZCE-OAQYLSRUSA-N 1 0 455.986 4.100 40 0 JIABRO COc1ccc(NC(=O)C2CC[NH+](Cc3cccc(C)c3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000039754200 569811312 /nfs/dbraw/zinc/81/13/12/569811312.db2.gz QLIAZAUGHYHCEL-UHFFFAOYSA-N 1 0 485.650 4.029 40 0 JIABRO C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)CC1 ZINC000106369730 569854095 /nfs/dbraw/zinc/85/40/95/569854095.db2.gz KYZIYPSTMFSKIA-UHFFFAOYSA-N 1 0 460.603 4.144 40 0 JIABRO C[C@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000224509461 569946743 /nfs/dbraw/zinc/94/67/43/569946743.db2.gz IZJGJKHIDFHAFK-MRXNPFEDSA-N 1 0 484.449 4.060 40 0 JIABRO CS(=O)(=O)N(CCCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(Cl)c(Cl)c1 ZINC000224513205 569946894 /nfs/dbraw/zinc/94/68/94/569946894.db2.gz FHXAZSBTKLKLGW-UHFFFAOYSA-N 1 0 498.476 4.452 40 0 JIABRO Cc1cc(C)cc(N(CCCC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(C)(=O)=O)c1 ZINC000224531642 569947495 /nfs/dbraw/zinc/94/74/95/569947495.db2.gz OXZNRQBMHHJWDN-UHFFFAOYSA-N 1 0 471.667 4.152 40 0 JIABRO Cc1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(=O)(=O)c2ccccc2)c(C)c1 ZINC000224593091 569949809 /nfs/dbraw/zinc/94/98/09/569949809.db2.gz IEYASIZHEDJDDW-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO CN(c1ccccc1C(=O)NCc1cccc(C[NH+]2CCCC2)c1)S(=O)(=O)c1ccccc1 ZINC000224605503 569950349 /nfs/dbraw/zinc/95/03/49/569950349.db2.gz OVPARBOJYDLWEG-UHFFFAOYSA-N 1 0 463.603 4.038 40 0 JIABRO CN(c1ccccc1C(=O)NCc1ccccc1C[NH+]1CCCC1)S(=O)(=O)c1ccccc1 ZINC000224771166 569956872 /nfs/dbraw/zinc/95/68/72/569956872.db2.gz HRDTXLVFLVDPLX-UHFFFAOYSA-N 1 0 463.603 4.038 40 0 JIABRO CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1)c1ccccc1 ZINC000224769757 569956894 /nfs/dbraw/zinc/95/68/94/569956894.db2.gz XZTWSNBYLUYBQN-UHFFFAOYSA-N 1 0 477.630 4.179 40 0 JIABRO CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1 ZINC000224776678 569957115 /nfs/dbraw/zinc/95/71/15/569957115.db2.gz VOXSCAGJGHALNJ-UHFFFAOYSA-N 1 0 495.620 4.318 40 0 JIABRO Cc1ccc(Cl)cc1N(CCCC(=O)NCc1ccccc1C[NH+]1CCCCC1)S(C)(=O)=O ZINC000224825265 569959295 /nfs/dbraw/zinc/95/92/95/569959295.db2.gz LSAAVUMAYPQUFA-UHFFFAOYSA-N 1 0 492.085 4.497 40 0 JIABRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000224832557 569959573 /nfs/dbraw/zinc/95/95/73/569959573.db2.gz NSKFYCJRAJKTTL-QHCPKHFHSA-N 1 0 478.058 4.187 40 0 JIABRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O ZINC000224846134 569960197 /nfs/dbraw/zinc/96/01/97/569960197.db2.gz AKWLLHDKEAVAMP-HSZRJFAPSA-N 1 0 496.048 4.326 40 0 JIABRO O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000245239227 570057761 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/nfs/dbraw/zinc/11/52/39/570115239.db2.gz DZRNVAOFFRYBQW-GFKSZRKTSA-N 1 0 467.613 4.229 40 0 JIABRO COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409074525 570119417 /nfs/dbraw/zinc/11/94/17/570119417.db2.gz VAVVXCRGFVZCFF-NGTVUAHZSA-O 1 0 469.348 4.018 40 0 JIABRO CC[C@H](C)C[N@@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257253523 570124124 /nfs/dbraw/zinc/12/41/24/570124124.db2.gz JZHAKTXKRIACPR-CPJSRVTESA-N 1 0 450.067 4.320 40 0 JIABRO O=C(C[NH+]1CCC(Cc2ccccc2)CC1)N1CCC[C@]2(CN(c3ccccc3)C(=O)O2)CC1 ZINC000257264684 570127813 /nfs/dbraw/zinc/12/78/13/570127813.db2.gz LVPYPDCHCQHKAX-MUUNZHRXSA-N 1 0 461.606 4.349 40 0 JIABRO CN(C)C(=O)c1sc2nc([C@H]3CCCCN3C(=O)CCC[NH+]3CCCCCC3)ccc2c1N ZINC000257266046 570128368 /nfs/dbraw/zinc/12/83/68/570128368.db2.gz MBILINPKRHLSTL-HXUWFJFHSA-N 1 0 471.671 4.290 40 0 JIABRO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2cc(OC)ccc2C)c1 ZINC000257287956 570135023 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BTIPBAICGAPUFA-IGKIAQTJSA-N 1 0 469.585 4.009 40 0 JIABRO COc1ccccc1C[N@@H+]1CC[C@@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@@H]12 ZINC000306130446 570178268 /nfs/dbraw/zinc/17/82/68/570178268.db2.gz JGLFXZDYJLEOSF-VAVYLYDRSA-N 1 0 485.632 4.072 40 0 JIABRO Cc1c(F)cccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCC[NH+](C)C)n1 ZINC000329005827 570181210 /nfs/dbraw/zinc/18/12/10/570181210.db2.gz KZIUFHXTCSSMBD-UHFFFAOYSA-N 1 0 463.479 4.441 40 0 JIABRO COC(=O)c1cc(NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cc(C(=O)OC)c1 ZINC000408575794 570205789 /nfs/dbraw/zinc/20/57/89/570205789.db2.gz RROFDDUUJSBHQB-UHFFFAOYSA-N 1 0 458.514 4.070 40 0 JIABRO COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH+]4CCN(C(C)=O)CC4)C=C3C)o2)cc1 ZINC000030883193 291525842 /nfs/dbraw/zinc/52/58/42/291525842.db2.gz VPCHMGBGCWQKNT-LSQMVHIFSA-N 1 0 466.626 4.306 40 0 biogenic,in-vitro JIABRO CC[C@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374573 194109115 /nfs/dbraw/zinc/10/91/15/194109115.db2.gz OTLJCKIWLXPDSU-AREMUKBSSA-N 1 0 498.587 4.361 40 0 JIABRO O=C(c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000004019528 194370546 /nfs/dbraw/zinc/37/05/46/194370546.db2.gz YSDCQNVXTAGNPT-BZUAXINKSA-N 1 0 498.347 4.226 40 0 JIABRO COc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=O)Nc3ccc(Cl)cc3)cc2c1 ZINC000012707839 195093514 /nfs/dbraw/zinc/09/35/14/195093514.db2.gz DCQPCWVSYVVHRN-UHFFFAOYSA-N 1 0 454.958 4.320 40 0 JIABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012707823 195093548 /nfs/dbraw/zinc/09/35/48/195093548.db2.gz PVGOXGQFCHEBGJ-OAQYLSRUSA-N 1 0 464.566 4.064 40 0 JIABRO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)[NH2+][C@@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000064165590 195434304 /nfs/dbraw/zinc/43/43/04/195434304.db2.gz NQBXAZUVKPFFEI-AKQVGLANSA-N 1 0 471.985 4.476 40 0 JIABRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000224845668 195466554 /nfs/dbraw/zinc/46/65/54/195466554.db2.gz FPLSKTWCZQCYBS-QHCPKHFHSA-N 1 0 492.085 4.495 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)NCCc1ccccc1 ZINC000006193445 520646203 /nfs/dbraw/zinc/64/62/03/520646203.db2.gz SOBQAWQSCMZCPP-UHFFFAOYSA-N 1 0 450.652 4.098 40 0 JIABRO CC[NH+](CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 ZINC000044845618 520751859 /nfs/dbraw/zinc/75/18/59/520751859.db2.gz XZKHNIIHHYSBCG-UHFFFAOYSA-N 1 0 478.058 4.362 40 0 JIABRO CCOc1ccc(NC(=S)N(CC[NH+](CC)CC)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 ZINC000006078364 521123901 /nfs/dbraw/zinc/12/39/01/521123901.db2.gz WZPMAFICZZRTOR-UHFFFAOYSA-N 1 0 496.633 4.196 40 0 JIABRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000044875082 521851421 /nfs/dbraw/zinc/85/14/21/521851421.db2.gz HBPLRKGSEPMTDB-QHCPKHFHSA-N 1 0 478.058 4.187 40 0 JIABRO CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCCC[NH+](CC)CC)cc2c1 ZINC000006135130 524058120 /nfs/dbraw/zinc/05/81/20/524058120.db2.gz DTMUIKMACOKHBT-UHFFFAOYSA-N 1 0 465.667 4.094 40 0 JIABRO COc1ccc(NC(=O)c2ccc(C[NH+]3CCC(C)CC3)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000020494631 524632855 /nfs/dbraw/zinc/63/28/55/524632855.db2.gz VJMDTJTXUJZXAC-UHFFFAOYSA-N 1 0 485.650 4.354 40 0 JIABRO O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000044857239 526701660 /nfs/dbraw/zinc/70/16/60/526701660.db2.gz RMYBVIFLFYDYRJ-UHFFFAOYSA-N 1 0 498.048 4.448 40 0 JIABRO O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCC1 ZINC000013669582 526702670 /nfs/dbraw/zinc/70/26/70/526702670.db2.gz DRAINUZOHZTZML-UHFFFAOYSA-N 1 0 484.449 4.181 40 0 JIABRO CCOc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 ZINC000006089910 554504070 /nfs/dbraw/zinc/50/40/70/554504070.db2.gz JOKBODNXYGVKQX-UHFFFAOYSA-N 1 0 468.623 4.086 40 0 JIABRO CCC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499542 555432455 /nfs/dbraw/zinc/43/24/55/555432455.db2.gz PQVHXFKXRIYFLK-QHCPKHFHSA-N 1 0 452.603 4.064 40 0 JIABRO CCC[C@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499541 555432571 /nfs/dbraw/zinc/43/25/71/555432571.db2.gz PQVHXFKXRIYFLK-HSZRJFAPSA-N 1 0 452.603 4.064 40 0 JIABRO CCC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499622 555433479 /nfs/dbraw/zinc/43/34/79/555433479.db2.gz PSKWXPXNGXCGLB-DEOSSOPVSA-N 1 0 466.630 4.454 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000013500250 555438191 /nfs/dbraw/zinc/43/81/91/555438191.db2.gz WGLRTVQVOMDASK-GGAORHGYSA-N 1 0 482.629 4.047 40 0 JIABRO Cc1ccnc(SCc2cc(=O)[nH]c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n2)n1 ZINC000013639826 555546665 /nfs/dbraw/zinc/54/66/65/555546665.db2.gz LCSRGBVHSOHMSY-UHFFFAOYSA-N 1 0 484.629 4.072 40 0 JIABRO O=C(NCCC[NH+]1CCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000013668845 555558109 /nfs/dbraw/zinc/55/81/09/555558109.db2.gz IMTAFJAEDMXJJC-DEOSSOPVSA-N 1 0 458.027 4.330 40 0 JIABRO CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019941540 555560930 /nfs/dbraw/zinc/56/09/30/555560930.db2.gz BDGXPOUHYNPECJ-DEOSSOPVSA-N 1 0 477.657 4.008 40 0 JIABRO CCc1ccccc1N(CC(=O)NCCC[NH+]1CCCCCC1)S(=O)(=O)c1ccc(C)cc1 ZINC000013674591 555566090 /nfs/dbraw/zinc/56/60/90/555566090.db2.gz SNZKAVADTCBTJB-UHFFFAOYSA-N 1 0 471.667 4.135 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2ccccc2Cl)cc1 ZINC000010111146 555622221 /nfs/dbraw/zinc/62/22/21/555622221.db2.gz KRUWZLBJLYDUAA-UHFFFAOYSA-N 1 0 478.058 4.226 40 0 JIABRO Cc1ccccc1N(CC(=O)NCCC[NH+]1CCCCCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000010111230 555622564 /nfs/dbraw/zinc/62/25/64/555622564.db2.gz KXKCNDVJTFGKBT-UHFFFAOYSA-N 1 0 478.058 4.226 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2ccc(Cl)cc2C)cc1 ZINC000010540502 555723932 /nfs/dbraw/zinc/72/39/32/555723932.db2.gz FOVFPIKNBCOKCQ-UHFFFAOYSA-N 1 0 492.085 4.390 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2ccc(C)cc2C)cc1 ZINC000010540421 555724005 /nfs/dbraw/zinc/72/40/05/555724005.db2.gz FYZVDGFMNKCBST-UHFFFAOYSA-N 1 0 471.667 4.045 40 0 JIABRO O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000020242009 555738278 /nfs/dbraw/zinc/73/82/78/555738278.db2.gz STJYCMAECUFWPQ-VWLOTQADSA-N 1 0 469.585 4.406 40 0 JIABRO COC(=O)c1c(NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)sc2c1CCN(C)C2 ZINC000020242030 555738333 /nfs/dbraw/zinc/73/83/33/555738333.db2.gz ZBZSEHSAWVZQHG-UHFFFAOYSA-N 1 0 475.614 4.333 40 0 JIABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)cc2)CC1 ZINC000014271840 555767945 /nfs/dbraw/zinc/76/79/45/555767945.db2.gz URUORDSLCNQANE-UHFFFAOYSA-N 1 0 458.631 4.474 40 0 JIABRO CCOc1cc(C[NH2+]CCCN2CCOCC2)cc(Br)c1OCc1ccccc1 ZINC000022074056 555870610 /nfs/dbraw/zinc/87/06/10/555870610.db2.gz IFTYVOVVCJAOOJ-UHFFFAOYSA-N 1 0 463.416 4.239 40 0 JIABRO CCC[NH+]1CCC(CN2C(=S)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000015321524 555898516 /nfs/dbraw/zinc/89/85/16/555898516.db2.gz GXQVXTNSRYGZAG-HSZRJFAPSA-N 1 0 482.625 4.279 40 0 JIABRO C[NH2+]Cc1cc(I)c(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000016189393 556128314 /nfs/dbraw/zinc/12/83/14/556128314.db2.gz NAKWTNXMYHGZBV-UHFFFAOYSA-N 1 0 494.251 4.056 40 0 JIABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 ZINC000016507574 556141869 /nfs/dbraw/zinc/14/18/69/556141869.db2.gz QOCDKCYYIOPWBI-UHFFFAOYSA-N 1 0 463.603 4.403 40 0 JIABRO Cc1ccc(S(=O)(=O)n2ccc3c2ncnc3N(C)[C@H]2C[N@@H+](Cc3ccccc3)CC[C@@H]2C)cc1 ZINC000115999663 569862784 /nfs/dbraw/zinc/86/27/84/569862784.db2.gz GWMBPMUFLFJILW-OFVILXPXSA-N 1 0 489.645 4.324 40 0 JIABRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)C1 ZINC000216495028 569879109 /nfs/dbraw/zinc/87/91/09/569879109.db2.gz PZWWTURMQIKWQW-ROUUACIJSA-N 1 0 464.031 4.239 40 0 JIABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000223277939 569905944 /nfs/dbraw/zinc/90/59/44/569905944.db2.gz HSNRGKAHXCGTAV-NHCUHLMSSA-N 1 0 459.541 4.425 40 0 JIABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 ZINC000223279120 569905973 /nfs/dbraw/zinc/90/59/73/569905973.db2.gz BDFHWGPPSMSYNT-LEWJYISDSA-N 1 0 470.440 4.169 40 0 JIABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000223379278 569909334 /nfs/dbraw/zinc/90/93/34/569909334.db2.gz VLGZOYBWDHNYIN-SXOMAYOGSA-N 1 0 489.689 4.395 40 0 JIABRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O ZINC000224510701 569946787 /nfs/dbraw/zinc/94/67/87/569946787.db2.gz DASGJCGEZGSFGB-QFIPXVFZSA-N 1 0 498.476 4.450 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)c2ccccc2F)cc1 ZINC000224597419 569949974 /nfs/dbraw/zinc/94/99/74/569949974.db2.gz PWEWSDAFCXJOLT-UHFFFAOYSA-N 1 0 495.620 4.242 40 0 JIABRO Cc1cccc(N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(=O)(=O)c2ccccc2)c1C ZINC000224604030 569950257 /nfs/dbraw/zinc/95/02/57/569950257.db2.gz CGZGMHFKZYUWPG-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO C[C@@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000224610297 569950616 /nfs/dbraw/zinc/95/06/16/569950616.db2.gz ZTQRZJLZKLFNNZ-INIZCTEOSA-N 1 0 484.449 4.060 40 0 JIABRO Cc1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000224648033 569952192 /nfs/dbraw/zinc/95/21/92/569952192.db2.gz FGZPIMVGJXNQAB-UHFFFAOYSA-N 1 0 491.657 4.493 40 0 JIABRO Cc1ccc(C)c(N(CCCC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)c1 ZINC000224671329 569953071 /nfs/dbraw/zinc/95/30/71/569953071.db2.gz SUKNQLWBEJFNAQ-UHFFFAOYSA-N 1 0 471.667 4.152 40 0 JIABRO C[C@@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000224690225 569953657 /nfs/dbraw/zinc/95/36/57/569953657.db2.gz JDYNEARBWJZYPM-KRWDZBQOSA-N 1 0 498.476 4.450 40 0 JIABRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O ZINC000224690788 569953710 /nfs/dbraw/zinc/95/37/10/569953710.db2.gz FWTFMVHPAZQXND-VWLOTQADSA-N 1 0 471.667 4.150 40 0 JIABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCC1)c1ccc(Oc2ccccc2)cc1 ZINC000224766523 569956713 /nfs/dbraw/zinc/95/67/13/569956713.db2.gz RKCPWXISSJZWDO-UHFFFAOYSA-N 1 0 493.629 4.157 40 0 JIABRO CCc1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(=O)(=O)c2ccccc2)cc1 ZINC000224768878 569956849 /nfs/dbraw/zinc/95/68/49/569956849.db2.gz YGUHLNDGXAURMP-UHFFFAOYSA-N 1 0 491.657 4.357 40 0 JIABRO CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1 ZINC000224776745 569957132 /nfs/dbraw/zinc/95/71/32/569957132.db2.gz RZGSUFVYTSNFPY-UHFFFAOYSA-N 1 0 495.620 4.318 40 0 JIABRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O ZINC000224796338 569958012 /nfs/dbraw/zinc/95/80/12/569958012.db2.gz YQWDBAZTIWZSLW-QHCPKHFHSA-N 1 0 478.058 4.105 40 0 JIABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1ccc(Cl)c(Cl)c1 ZINC000224816203 569958938 /nfs/dbraw/zinc/95/89/38/569958938.db2.gz DPTZIUXWLIVAGU-UHFFFAOYSA-N 1 0 484.449 4.062 40 0 JIABRO COc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1C(=O)N1CCC(C)CC1 ZINC000224828366 569959441 /nfs/dbraw/zinc/95/94/41/569959441.db2.gz KQQWZRMEDPQIKD-UHFFFAOYSA-N 1 0 499.677 4.032 40 0 JIABRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000224832825 569959575 /nfs/dbraw/zinc/95/95/75/569959575.db2.gz RZAFAOPARCBONM-HSZRJFAPSA-N 1 0 478.058 4.187 40 0 JIABRO Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1)S(C)(=O)=O ZINC000224984257 569967280 /nfs/dbraw/zinc/96/72/80/569967280.db2.gz SGUMZMSXNOAGQI-UHFFFAOYSA-N 1 0 471.667 4.266 40 0 JIABRO COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCC[N@@H+]2CCc3ccccc3C2)cc1 ZINC000225051513 569971948 /nfs/dbraw/zinc/97/19/48/569971948.db2.gz GIUYAWQUMAUUFK-BWAHOGKJSA-N 1 0 475.614 4.092 40 0 JIABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[NH+]4CCC(C)CC4)cc3)CCOCC2)cc1 ZINC000225584207 570007537 /nfs/dbraw/zinc/00/75/37/570007537.db2.gz GDPPIQHEFJJUKF-UHFFFAOYSA-N 1 0 452.595 4.493 40 0 JIABRO CC1CC[NH+](CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)CC1 ZINC000225789005 570021707 /nfs/dbraw/zinc/02/17/07/570021707.db2.gz URQLSIJLERDPLM-UHFFFAOYSA-N 1 0 494.082 4.165 40 0 JIABRO CCOC[C@]1(C[NH3+])[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000252515294 570082782 /nfs/dbraw/zinc/08/27/82/570082782.db2.gz IFXFCJYVWYTJQT-IPMKNSEASA-N 1 0 458.805 4.024 40 0 JIABRO c1ccc(C[N@H+]2CCN(Cc3cccc(OC[C@H]4CCCO4)c3)C[C@@H](Cc3cnccn3)C2)cc1 ZINC000257199610 570107567 /nfs/dbraw/zinc/10/75/67/570107567.db2.gz AACKYYNJYZANMO-LITSAYRRSA-N 1 0 472.633 4.211 40 0 JIABRO Cc1c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4[N@H+](C)[C@@H]3Cc2ccccc2)sc2ncn(C)c(=O)c12 ZINC000257205934 570109760 /nfs/dbraw/zinc/10/97/60/570109760.db2.gz BBCSIPJKUGVAFW-KTZVHGMNSA-N 1 0 476.646 4.002 40 0 JIABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409055484 570111522 /nfs/dbraw/zinc/11/15/22/570111522.db2.gz CEGJMIGPFNHTLY-VTPLCQIWSA-O 1 0 453.349 4.318 40 0 JIABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409056669 570112091 /nfs/dbraw/zinc/11/20/91/570112091.db2.gz HTSFDNCPCKDVAQ-MYPDDRRYSA-O 1 0 453.349 4.318 40 0 JIABRO COc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409057216 570112342 /nfs/dbraw/zinc/11/23/42/570112342.db2.gz JERLHFITLGKBJJ-GWLUTCJNSA-O 1 0 469.348 4.018 40 0 JIABRO Cc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 ZINC000409059923 570113652 /nfs/dbraw/zinc/11/36/52/570113652.db2.gz YVGROYGUOYIKEL-NGTVUAHZSA-O 1 0 497.800 4.427 40 0 JIABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccc(OC)cc2)cc1 ZINC000409060086 570113820 /nfs/dbraw/zinc/11/38/20/570113820.db2.gz SMPLBDLMPDLEPA-AGCKMMHDSA-O 1 0 499.374 4.027 40 0 JIABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409061861 570114695 /nfs/dbraw/zinc/11/46/95/570114695.db2.gz JHJSPJNTBJQKOX-OXCHAKHSSA-O 1 0 483.375 4.408 40 0 JIABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409062264 570114938 /nfs/dbraw/zinc/11/49/38/570114938.db2.gz QXZQSKUELISRAP-JWQCQUIFSA-O 1 0 493.990 4.341 40 0 JIABRO CC[C@H](C)C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257253524 570124090 /nfs/dbraw/zinc/12/40/90/570124090.db2.gz JZHAKTXKRIACPR-NBGIEHNGSA-N 1 0 450.067 4.320 40 0 JIABRO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1(Cc2ccc(-c3cc(F)ccc3OC)cc2)CCOCC1 ZINC000257253921 570124411 /nfs/dbraw/zinc/12/44/11/570124411.db2.gz KAWFNPWJTVMZMH-HSZRJFAPSA-N 1 0 454.586 4.441 40 0 JIABRO CCN([C@@H]1CCOC2(CC[NH+](Cc3cccc(-c4cccc(F)c4)c3)CC2)C1)S(C)(=O)=O ZINC000257267934 570128942 /nfs/dbraw/zinc/12/89/42/570128942.db2.gz MJMZKXFEUYWMSS-XMMPIXPASA-N 1 0 460.615 4.288 40 0 JIABRO CCN(C(=O)c1cccc(Nc2ncccn2)c1)[C@@H]1CCOC2(CCN(c3ccccn3)CC2)C1 ZINC000257281018 570132969 /nfs/dbraw/zinc/13/29/69/570132969.db2.gz ONIBGFBHCXTGJG-HSZRJFAPSA-N 1 0 472.593 4.296 40 0 JIABRO Cc1cc(OC[C@]2(O)CCC[N@H+](Cc3ccc(OCCN4CCOCC4)cc3)C2)cc(C)c1Cl ZINC000257289348 570135380 /nfs/dbraw/zinc/13/53/80/570135380.db2.gz PYFXHMKSUZJHTH-MHZLTWQESA-N 1 0 489.056 4.074 40 0 JIABRO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2ccc(C)c(NC(C)=O)c2)c1 ZINC000257301191 570138813 /nfs/dbraw/zinc/13/88/13/570138813.db2.gz RXJAEWOFXAKFMB-VBOOUTDYSA-N 1 0 492.620 4.165 40 0 JIABRO OCCC[N@@H+](Cc1ccc(OCCn2cccn2)cc1)C[C@H](O)Cn1c2ccccc2c2ccccc21 ZINC000257331854 570148171 /nfs/dbraw/zinc/14/81/71/570148171.db2.gz XUNXSXSHFSAIIB-VWLOTQADSA-N 1 0 498.627 4.316 40 0 JIABRO Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCC[N@H+]2CCC[C@H](C)C2)cc1)S(C)(=O)=O ZINC000260805388 570158828 /nfs/dbraw/zinc/15/88/28/570158828.db2.gz CBOILWSKMQVGDC-FQEVSTJZSA-N 1 0 471.667 4.121 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(C(F)(F)F)n1 ZINC000328989009 570180842 /nfs/dbraw/zinc/18/08/42/570180842.db2.gz IHSFCMYPUHOCJQ-UHFFFAOYSA-N 1 0 486.258 4.228 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(F)cc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329044814 570182930 /nfs/dbraw/zinc/18/29/30/570182930.db2.gz SYAPVGASYFZBMO-UHFFFAOYSA-N 1 0 467.442 4.271 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(F)c(F)c2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329062434 570183415 /nfs/dbraw/zinc/18/34/15/570183415.db2.gz WYCWDBNBUPACPP-UHFFFAOYSA-N 1 0 485.432 4.411 40 0 JIABRO CC[C@@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374572 194108953 /nfs/dbraw/zinc/10/89/53/194108953.db2.gz OTLJCKIWLXPDSU-SANMLTNESA-N 1 0 498.587 4.361 40 0 JIABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000001374764 194108959 /nfs/dbraw/zinc/10/89/59/194108959.db2.gz LENVKFUZNZLGIO-HSZRJFAPSA-N 1 0 462.554 4.060 40 0 JIABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374561 194109215 /nfs/dbraw/zinc/10/92/15/194109215.db2.gz KXUDAFRBNBLDIR-HSZRJFAPSA-N 1 0 490.589 4.380 40 0 JIABRO Cn1cc(C[N@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)Cc3ccccc3)c4=O)C2)c2ccccc21 ZINC000003842058 194363724 /nfs/dbraw/zinc/36/37/24/194363724.db2.gz IIPJLCNVVQTIHK-FCHUYYIVSA-N 1 0 466.585 4.141 40 0 biogenic,in-vitro JIABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCc1ccco1 ZINC000012635691 195067509 /nfs/dbraw/zinc/06/75/09/195067509.db2.gz JBPKYKICOKDMBS-NRFANRHFSA-N 1 0 452.624 4.099 40 0 JIABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000012707795 195093600 /nfs/dbraw/zinc/09/36/00/195093600.db2.gz QXTJEGCCOUXMCX-OAQYLSRUSA-N 1 0 452.530 4.194 40 0 JIABRO COc1cc2cc(CN(CCC[NH+](C)C)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC ZINC000012709026 195094064 /nfs/dbraw/zinc/09/40/64/195094064.db2.gz TXDGAVPABXEKLF-UHFFFAOYSA-N 1 0 472.973 4.185 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)NCc1ccccc1 ZINC000006193020 520596837 /nfs/dbraw/zinc/59/68/37/520596837.db2.gz WJLCUGRZLAOJOC-UHFFFAOYSA-N 1 0 450.652 4.445 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000006078389 520646075 /nfs/dbraw/zinc/64/60/75/520646075.db2.gz WVNRUYPSNYJRIN-UHFFFAOYSA-N 1 0 468.623 4.086 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)NCCc1ccccc1 ZINC000006193477 520646914 /nfs/dbraw/zinc/64/69/14/520646914.db2.gz CBGQCGKZZIUIFJ-UHFFFAOYSA-N 1 0 450.652 4.098 40 0 JIABRO CC[NH+]1CCN([C@H](CNC(=O)c2cc(-c3ccc(OCC(C)C)cc3)on2)c2ccccc2)CC1 ZINC000028296133 521694483 /nfs/dbraw/zinc/69/44/83/521694483.db2.gz MMHJICARMDSDCV-AREMUKBSSA-N 1 0 476.621 4.485 40 0 JIABRO C[N@H+]1[C@@H]2CC[C@H]1CC(NC(=O)c1nn3c(nc(-c4cccs4)cc3C(F)(F)F)c1Cl)C2 ZINC000022706045 524030840 /nfs/dbraw/zinc/03/08/40/524030840.db2.gz DRWOAFHJOJATNR-YOGCLGLASA-N 1 0 469.920 4.485 40 0 JIABRO Cc1cccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000044857229 524521375 /nfs/dbraw/zinc/52/13/75/524521375.db2.gz AZWQQMKRCXCRBN-UHFFFAOYSA-N 1 0 477.630 4.103 40 0 JIABRO COc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1C(=O)N1CCC(C)CC1 ZINC000044874774 525065832 /nfs/dbraw/zinc/06/58/32/525065832.db2.gz IZPCITSMKNJJQL-UHFFFAOYSA-N 1 0 499.677 4.032 40 0 JIABRO Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044874634 525522835 /nfs/dbraw/zinc/52/28/35/525522835.db2.gz JLPHCTILMFQWMT-UHFFFAOYSA-N 1 0 483.678 4.332 40 0 JIABRO O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(OCc3ccccc3)cc1)[C@H]1c3ccccc3[C@@H]2[n+]2ccccc21 ZINC000005351092 554488934 /nfs/dbraw/zinc/48/89/34/554488934.db2.gz MRGLZHLNBDYVNT-BPXGVECKSA-N 1 0 459.525 4.407 40 0 in-vitro JIABRO C[N@@H+]1CC[C@](O)(c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)C1 ZINC000005496357 554491576 /nfs/dbraw/zinc/49/15/76/554491576.db2.gz ULBYPYALIPCMAF-HKUYNNGSSA-N 1 0 453.174 4.234 40 0 JIABRO COc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 ZINC000006193485 554517663 /nfs/dbraw/zinc/51/76/63/554517663.db2.gz BCECRPJSMFNHFE-UHFFFAOYSA-N 1 0 452.624 4.304 40 0 JIABRO CC[NH+](CC)CCCNC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 ZINC000006511336 554548587 /nfs/dbraw/zinc/54/85/87/554548587.db2.gz SQOBYFYNVYYZFE-UHFFFAOYSA-N 1 0 452.546 4.201 40 0 JIABRO COc1ccc2cc(C[N@H+]([C@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498710 555423730 /nfs/dbraw/zinc/42/37/30/555423730.db2.gz CJSCTNJQGOFGRJ-QFIPXVFZSA-N 1 0 452.603 4.420 40 0 JIABRO O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCC1 ZINC000013631806 555541600 /nfs/dbraw/zinc/54/16/00/555541600.db2.gz AERDXNGHBMARHI-UHFFFAOYSA-N 1 0 484.449 4.181 40 0 JIABRO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCCCC3)ccc2C)c1C ZINC000013668825 555558028 /nfs/dbraw/zinc/55/80/28/555558028.db2.gz BUHLUZUGYWPKPM-UHFFFAOYSA-N 1 0 457.640 4.409 40 0 JIABRO O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCC1 ZINC000010277417 555671426 /nfs/dbraw/zinc/67/14/26/555671426.db2.gz UDHSVGNFYJGGER-UHFFFAOYSA-N 1 0 484.449 4.181 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCC2)c2ccc(Cl)cc2C)cc1 ZINC000010277734 555671730 /nfs/dbraw/zinc/67/17/30/555671730.db2.gz CGROHHRSFLYZPH-UHFFFAOYSA-N 1 0 478.058 4.144 40 0 JIABRO O=C(NCCC[NH+]1CCCC1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000010450101 555716722 /nfs/dbraw/zinc/71/67/22/555716722.db2.gz JANKZSQKGLHKND-UHFFFAOYSA-N 1 0 477.630 4.298 40 0 JIABRO COc1cc(C[NH2+]CCCSc2nnnn2C)ccc1OCc1c(Cl)cccc1Cl ZINC000022109387 555876289 /nfs/dbraw/zinc/87/62/89/555876289.db2.gz FZXPMQLYBVNQGF-UHFFFAOYSA-N 1 0 468.410 4.377 40 0 JIABRO COc1cc(C[NH2+]CCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1Cl ZINC000022109322 555876290 /nfs/dbraw/zinc/87/62/90/555876290.db2.gz FQXKCMQMLWOPIN-UHFFFAOYSA-N 1 0 468.410 4.377 40 0 JIABRO C[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 ZINC000015320429 555897887 /nfs/dbraw/zinc/89/78/87/555897887.db2.gz QRTCHJIMWRYDOL-JDVQPHTBSA-N 1 0 489.934 4.019 40 0 JIABRO Fc1ccc(Cn2nnnc2[C@H](c2ccc(Cl)cc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000022929308 555981299 /nfs/dbraw/zinc/98/12/99/555981299.db2.gz JLHPYDPQIIPMPW-QHCPKHFHSA-N 1 0 454.981 4.164 40 0 JIABRO CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019499557 556348870 /nfs/dbraw/zinc/34/88/70/556348870.db2.gz PZERERFHTDIIDM-RUZDIDTESA-N 1 0 491.684 4.316 40 0 JIABRO CC1=C[C@@H](C[NH+]2CCC(C(N)=O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 ZINC000030883497 556386952 /nfs/dbraw/zinc/38/69/52/556386952.db2.gz HZLWKBBXVSELAY-ONTIZHBOSA-N 1 0 454.590 4.470 40 0 biogenic,in-vitro JIABRO O[C@@H]1[C@@H](N2CCC(Cc3ccccc3)CC2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]Cc1ccc(-c2ccccc2)cc1 ZINC000067879392 560049222 /nfs/dbraw/zinc/04/92/22/560049222.db2.gz PLNZGGHYYTXKSZ-NZUWZFMJSA-N 1 0 484.640 4.251 40 0 biogenic,in-vitro JIABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)c1 ZINC000059294494 569602588 /nfs/dbraw/zinc/60/25/88/569602588.db2.gz GNJKVBGWUUURTF-UHFFFAOYSA-N 1 0 497.551 4.251 40 0 JIABRO COc1ccc(C[C@@H](C)[NH2+]C[C@H](O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)cc1 ZINC000034254302 569639795 /nfs/dbraw/zinc/63/97/95/569639795.db2.gz LBHBNEJEOBTRIZ-CLOONOSVSA-N 1 0 458.558 4.370 40 0 in-vitro JIABRO CCN(C(=O)c1cnc(-c2noc3cc(N4CC[NH+](C)CC4)ccc32)s1)C1CCCCC1 ZINC000096154610 569736597 /nfs/dbraw/zinc/73/65/97/569736597.db2.gz DGPQQJYRYWFKCH-UHFFFAOYSA-N 1 0 453.612 4.498 40 0 JIABRO COc1ccc(C[N@H+](CCCO)C[C@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@@H](C)C4=C[C@H]32)cc1OC ZINC000036499328 569776445 /nfs/dbraw/zinc/77/64/45/569776445.db2.gz DFILFLBFZIMCIO-FFWHWSHLSA-N 1 0 457.611 4.202 40 0 JIABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCCCC3)cc2Cl)cc1 ZINC000038754829 569806899 /nfs/dbraw/zinc/80/68/99/569806899.db2.gz CLFJCHGVCYHHBF-UHFFFAOYSA-N 1 0 450.004 4.055 40 0 JIABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000044874447 569839662 /nfs/dbraw/zinc/83/96/62/569839662.db2.gz QKIKRFIJKPXMQO-UHFFFAOYSA-N 1 0 490.069 4.431 40 0 JIABRO COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)cc1 ZINC000223251472 569904918 /nfs/dbraw/zinc/90/49/18/569904918.db2.gz CFYQSFCIFNQVOC-PKTZIBPZSA-N 1 0 464.591 4.052 40 0 JIABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000223277839 569905922 /nfs/dbraw/zinc/90/59/22/569905922.db2.gz HSNRGKAHXCGTAV-RTWAWAEBSA-N 1 0 459.541 4.425 40 0 JIABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 ZINC000223279002 569905955 /nfs/dbraw/zinc/90/59/55/569905955.db2.gz BDFHWGPPSMSYNT-SFTDATJTSA-N 1 0 470.440 4.169 40 0 JIABRO S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cc[nH+]cc2)N1c1ccc(N2CCOCC2)cc1 ZINC000223923538 569927435 /nfs/dbraw/zinc/92/74/35/569927435.db2.gz IUZPLVRZCXLCGS-IZZNHLLZSA-N 1 0 482.613 4.281 40 0 JIABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224160928 569934949 /nfs/dbraw/zinc/93/49/49/569934949.db2.gz AAEGLDNFYOOZTE-CLJLJLNGSA-N 1 0 475.662 4.399 40 0 JIABRO C[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O ZINC000224528042 569947294 /nfs/dbraw/zinc/94/72/94/569947294.db2.gz RUNINVMJRHTMJN-SFHVURJKSA-N 1 0 497.583 4.162 40 0 JIABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1CCC[NH+]1CCOCC1 ZINC000224598986 569950042 /nfs/dbraw/zinc/95/00/42/569950042.db2.gz LTILKWMNYIVAHH-UIOOFZCWSA-N 1 0 491.661 4.105 40 0 JIABRO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)cc2)cc1 ZINC000224604980 569950326 /nfs/dbraw/zinc/95/03/26/569950326.db2.gz SMYNAOOSRZTYCU-UHFFFAOYSA-N 1 0 477.630 4.346 40 0 JIABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)c1cccc(Cl)c1Cl ZINC000224655796 569952413 /nfs/dbraw/zinc/95/24/13/569952413.db2.gz OPNXVUKJRJQDQB-UHFFFAOYSA-N 1 0 484.449 4.062 40 0 JIABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000224669268 569953008 /nfs/dbraw/zinc/95/30/08/569953008.db2.gz RSIAPQNUUUJVMB-UHFFFAOYSA-N 1 0 490.069 4.431 40 0 JIABRO COc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1C(=O)N1CCC(C)CC1 ZINC000224671907 569953127 /nfs/dbraw/zinc/95/31/27/569953127.db2.gz WNMLHNYGFFVKBM-UHFFFAOYSA-N 1 0 499.677 4.032 40 0 JIABRO CN(c1ccc(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1)S(=O)(=O)c1cccs1 ZINC000224674471 569953170 /nfs/dbraw/zinc/95/31/70/569953170.db2.gz UYAXPTZNRMETJE-UHFFFAOYSA-N 1 0 483.659 4.489 40 0 JIABRO Cc1ccc(N([C@@H](C)C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)cc1Cl ZINC000224689862 569953636 /nfs/dbraw/zinc/95/36/36/569953636.db2.gz NSBVUALEIDFJEH-IBGZPJMESA-N 1 0 478.058 4.105 40 0 JIABRO Cc1cc(C)cc(N(CCCC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)c1 ZINC000224692621 569953737 /nfs/dbraw/zinc/95/37/37/569953737.db2.gz ZWBWGSFNEWFCFN-UHFFFAOYSA-N 1 0 471.667 4.152 40 0 JIABRO CN(c1cccc(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)c1)S(=O)(=O)c1ccccc1 ZINC000224694791 569953848 /nfs/dbraw/zinc/95/38/48/569953848.db2.gz GIGPVZBXLFSVLI-UHFFFAOYSA-N 1 0 477.630 4.428 40 0 JIABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000224704469 569954282 /nfs/dbraw/zinc/95/42/82/569954282.db2.gz WKVVOYIIWDWGTE-JOCHJYFZSA-N 1 0 490.069 4.043 40 0 JIABRO C[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000224775314 569957044 /nfs/dbraw/zinc/95/70/44/569957044.db2.gz XONSIXCZMLMTEE-INIZCTEOSA-N 1 0 484.449 4.060 40 0 JIABRO Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000224777755 569957184 /nfs/dbraw/zinc/95/71/84/569957184.db2.gz CAMYPJVZPYAAHY-UHFFFAOYSA-N 1 0 469.651 4.086 40 0 JIABRO COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)c1 ZINC000224831068 569959507 /nfs/dbraw/zinc/95/95/07/569959507.db2.gz YZHRVKXRVOGVBI-RPWUZVMVSA-N 1 0 457.559 4.462 40 0 JIABRO Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000225829016 570023752 /nfs/dbraw/zinc/02/37/52/570023752.db2.gz ORVIVTMDKJJZFN-MOHJPFBDSA-N 1 0 460.603 4.218 40 0 JIABRO Cc1ccc([C@@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409055851 570111676 /nfs/dbraw/zinc/11/16/76/570111676.db2.gz LDLWTTSSDWZJBT-MFWXTLQRSA-O 1 0 471.339 4.457 40 0 JIABRO 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CCCc1ccc(OCc2ccccc2)c(C[N@H+](C)[C@@H]2CCC[C@@H](N3CCN(C(C)=O)CC3)[C@@H]2O)c1 ZINC000257222080 570114753 /nfs/dbraw/zinc/11/47/53/570114753.db2.gz DRUVSHIXEWKULY-MUPNOLHXSA-N 1 0 493.692 4.096 40 0 JIABRO C[NH+]1CCC(Cn2cc(C(=O)N3CCC[C@H]3c3ccnc(-c4cccc(Cl)c4)n3)cn2)CC1 ZINC000257225234 570115666 /nfs/dbraw/zinc/11/56/66/570115666.db2.gz FFJWGDAAMFWZSX-QHCPKHFHSA-N 1 0 465.001 4.313 40 0 JIABRO Cc1nc2cc(NC(=O)C[N@@H+]3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccccc3)ccc2[nH]1 ZINC000257226160 570116023 /nfs/dbraw/zinc/11/60/23/570116023.db2.gz FJJSLXMWUTUKHI-IGKIAQTJSA-N 1 0 459.594 4.246 40 0 JIABRO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3[N@@H+]2CC2(O)CCN(c3ccccc3C)CC2)cc1 ZINC000257227197 570116283 /nfs/dbraw/zinc/11/62/83/570116283.db2.gz FOBHVEHATHZWDE-NSVAZKTRSA-N 1 0 477.649 4.209 40 0 JIABRO CCCn1cc(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)cn1 ZINC000257227384 570116296 /nfs/dbraw/zinc/11/62/96/570116296.db2.gz FPAXAFWDFFEXKC-SANMLTNESA-N 1 0 489.060 4.165 40 0 JIABRO C[C@]1(O)CCN(CC(=O)Nc2nc3ccc(Cl)cc3s2)C[C@@H]1Oc1cccc(Cl)c1 ZINC000257244635 570121423 /nfs/dbraw/zinc/12/14/23/570121423.db2.gz IMEDWFXGWFHCDF-RXVVDRJESA-N 1 0 466.390 4.446 40 0 JIABRO CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2C[N@H+](CC(=O)NC(c3ccccc3)c3ccccc3)CC[C@H]21 ZINC000257253037 570124180 /nfs/dbraw/zinc/12/41/80/570124180.db2.gz JXJAKJXLAFOFQA-JCYYIGJDSA-N 1 0 485.603 4.368 40 0 JIABRO CC[C@@H](C)C[N@@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257253525 570124252 /nfs/dbraw/zinc/12/42/52/570124252.db2.gz JZHAKTXKRIACPR-NLFFAJNJSA-N 1 0 450.067 4.320 40 0 JIABRO COc1ccccc1Oc1nccnc1[C@@H]1CCCN(Cc2ccnc(N3CCCCC3)n2)C1 ZINC000257262507 570127202 /nfs/dbraw/zinc/12/72/02/570127202.db2.gz LLRQJMRPBDSZRS-HXUWFJFHSA-N 1 0 460.582 4.437 40 0 JIABRO Cc1cncc(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c1 ZINC000257265878 570128217 /nfs/dbraw/zinc/12/82/17/570128217.db2.gz MASGSDMGTZBZCK-SANMLTNESA-N 1 0 472.029 4.262 40 0 JIABRO COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H]([NH3+])Cc4c[nH]c5ccccc45)CC[C@H]3O[C@@H]21 ZINC000257280920 570132990 /nfs/dbraw/zinc/13/29/90/570132990.db2.gz OMYQSWRSQHYCLY-YKUVLWGRSA-N 1 0 489.616 4.212 40 0 JIABRO O=C(c1ccccc1OCCN1CCOCC1)N1CCC(Cc2ccc3ncccc3c2)CC1 ZINC000257298945 570138072 /nfs/dbraw/zinc/13/80/72/570138072.db2.gz ROACTSUZLOCLNH-UHFFFAOYSA-N 1 0 459.590 4.041 40 0 JIABRO O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@]2(C[C@@H](Oc3ccc(Cl)cc3)CO2)C1 ZINC000257319418 570144298 /nfs/dbraw/zinc/14/42/98/570144298.db2.gz VSJMIKWPTRDPQW-NOZRDPDXSA-N 1 0 451.954 4.428 40 0 JIABRO C[NH+](C)CCNc1nc(Nc2c(F)cccc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329008500 570181385 /nfs/dbraw/zinc/18/13/85/570181385.db2.gz LRKXJKJULOFBSO-UHFFFAOYSA-N 1 0 469.870 4.396 40 0 JIABRO c1ccc(Cn2nnnc2[C@H](c2ccc3ncccc3c2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000001328034 194088252 /nfs/dbraw/zinc/08/82/52/194088252.db2.gz ZBNXYKLKXOYIEO-MHZLTWQESA-N 1 0 467.621 4.309 40 0 JIABRO O=C(C[NH+]1CCC(n2cnc3cc(F)ccc32)CC1)Nc1cccc(I)c1 ZINC000001371017 194105068 /nfs/dbraw/zinc/10/50/68/194105068.db2.gz NFKNVODXEXSBFH-UHFFFAOYSA-N 1 0 478.309 4.056 40 0 JIABRO CO[C@H]1O[C@@H](COCc2ccccc2)[C@@H]([NH3+])[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000004758312 194395088 /nfs/dbraw/zinc/39/50/88/194395088.db2.gz WEEZXTYSZCCMIM-WMJDNDCMSA-N 1 0 463.574 4.073 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCC[N@@H+]3CC)C(=O)Nc3ccccc3OC)cc2c1 ZINC000012708954 195093938 /nfs/dbraw/zinc/09/39/38/195093938.db2.gz GWDICWMLMPFUDW-OAQYLSRUSA-N 1 0 478.593 4.454 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000006193231 520621467 /nfs/dbraw/zinc/62/14/67/520621467.db2.gz YIOPGJBUAGKZRD-UHFFFAOYSA-N 1 0 454.640 4.347 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCc1ccccc1 ZINC000006193425 520646439 /nfs/dbraw/zinc/64/64/39/520646439.db2.gz RNXNUUUPUPEBNJ-UHFFFAOYSA-N 1 0 450.652 4.363 40 0 JIABRO CN(Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N(C)Cc2ccccc2)no1)Cc1ccccc1 ZINC000012482053 523172561 /nfs/dbraw/zinc/17/25/61/523172561.db2.gz AEOZWCIIYPLGAT-DQEYMECFSA-N 1 0 460.622 4.124 40 0 biogenic,in-vitro JIABRO C[C@@H](CN1c2ccccc2Sc2ccc(Cl)cc21)C[NH+]1CCN(CCOCCO)CC1 ZINC000022587254 524345921 /nfs/dbraw/zinc/34/59/21/524345921.db2.gz CSJGNRAVTRAKFB-LJQANCHMSA-N 1 0 462.059 4.205 40 0 JIABRO Cc1cccc(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000044873472 524521603 /nfs/dbraw/zinc/52/16/03/524521603.db2.gz LCLWSNHMWCWCTO-UHFFFAOYSA-N 1 0 491.657 4.493 40 0 JIABRO Cc1ccc(Cl)cc1N1CC[NH+](C[C@@H](O)COCCOC23CC4CC(CC(C4)C2)C3)CC1 ZINC000041689888 524735468 /nfs/dbraw/zinc/73/54/68/524735468.db2.gz PLTNLBDKVGEYCF-UEMNXXGQSA-N 1 0 463.062 4.133 40 0 JIABRO Cc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(=O)(=O)c2ccccc2)c(C)c1 ZINC000044857231 524891712 /nfs/dbraw/zinc/89/17/12/524891712.db2.gz TXBYJCZRXFWIAD-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2cc(C)ccc2C)cc1 ZINC000013668323 525503768 /nfs/dbraw/zinc/50/37/68/525503768.db2.gz AJKHVYZZTVVIJG-UHFFFAOYSA-N 1 0 471.667 4.189 40 0 JIABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000016781325 526744601 /nfs/dbraw/zinc/74/46/01/526744601.db2.gz IKTDRCJIRAABBT-UHFFFAOYSA-N 1 0 490.069 4.043 40 0 JIABRO O=C(NCCC[NH+]1CCCCCC1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 ZINC000013669240 527665774 /nfs/dbraw/zinc/66/57/74/527665774.db2.gz IDPISPXQHZHELN-HHHXNRCGSA-N 1 0 465.663 4.499 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)Nc3ccc(F)cc3)cc2c1 ZINC000000928148 553865591 /nfs/dbraw/zinc/86/55/91/553865591.db2.gz NGHBURDACGDIKG-UHFFFAOYSA-N 1 0 468.598 4.361 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)NCCc3ccccc3)cc2c1 ZINC000006193363 554517326 /nfs/dbraw/zinc/51/73/26/554517326.db2.gz NWUWBZSFGYSFHF-UHFFFAOYSA-N 1 0 480.678 4.188 40 0 JIABRO COc1ccc(-c2csc(N(CCC[NH+](C)C)C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1 ZINC000006878639 554560153 /nfs/dbraw/zinc/56/01/53/554560153.db2.gz IFXJRJKXQJNNRB-UHFFFAOYSA-N 1 0 485.606 4.443 40 0 JIABRO COc1ccc(C[N@H+](CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]32)cc1OC ZINC000009289678 555063889 /nfs/dbraw/zinc/06/38/89/555063889.db2.gz DFILFLBFZIMCIO-KSGHBVGFSA-N 1 0 457.611 4.202 40 0 JIABRO Cc1cc2cc(C[N@@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)c(=O)[nH]c2cc1C ZINC000013498907 555425910 /nfs/dbraw/zinc/42/59/10/555425910.db2.gz QVAWYUOUSRCYRJ-ZCYQVOJMSA-N 1 0 478.641 4.452 40 0 JIABRO COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCC4)cc3)cc2)cc1 ZINC000010336009 555691297 /nfs/dbraw/zinc/69/12/97/555691297.db2.gz UGBXCFOWAYEVAC-UHFFFAOYSA-N 1 0 465.575 4.344 40 0 JIABRO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108289 555875282 /nfs/dbraw/zinc/87/52/82/555875282.db2.gz IJEUFNWQRCZWDA-UHFFFAOYSA-N 1 0 468.561 4.372 40 0 JIABRO Clc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000022929913 555982812 /nfs/dbraw/zinc/98/28/12/555982812.db2.gz GCGCOHUVSORXEV-DEOSSOPVSA-N 1 0 451.018 4.219 40 0 JIABRO CCOc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCC(N)=O ZINC000016688324 556152056 /nfs/dbraw/zinc/15/20/56/556152056.db2.gz HIQBNPHQWKSKED-KWJFTMPMSA-N 1 0 465.432 4.406 40 0 JIABRO Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CC[NH+](C4CCCCC4)CC3)c(=O)[nH]c2c1C ZINC000019234201 556336322 /nfs/dbraw/zinc/33/63/22/556336322.db2.gz HRDCBAJLZPHFQN-SANMLTNESA-N 1 0 489.668 4.286 40 0 JIABRO CC[NH+](CC)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 ZINC000030753885 556372260 /nfs/dbraw/zinc/37/22/60/556372260.db2.gz UJEOVBGOBMLSJD-XMMPIXPASA-N 1 0 471.667 4.142 40 0 JIABRO C[NH+]1CCC(N2C[C@@H]3C[C@H]2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2O3)CC1 ZINC000096111960 560061004 /nfs/dbraw/zinc/06/10/04/560061004.db2.gz ZTKFKYAJTCBUOK-UNMCSNQZSA-N 1 0 475.511 4.048 40 0 biogenic,in-vitro JIABRO COc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCCC3)cc2c1 ZINC000033937233 569638643 /nfs/dbraw/zinc/63/86/43/569638643.db2.gz RQTCLMFCGAHDCE-ILBGXUMGSA-N 1 0 494.640 4.234 40 0 JIABRO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000033937267 569638907 /nfs/dbraw/zinc/63/89/07/569638907.db2.gz BPUVHDYMFIXGEP-VWNXMTODSA-N 1 0 464.614 4.288 40 0 JIABRO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035086315 569674571 /nfs/dbraw/zinc/67/45/71/569674571.db2.gz NJXYULHSTSKAPV-PLOUGOBLSA-N 1 0 470.356 4.041 40 0 JIABRO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000101342657 569793612 /nfs/dbraw/zinc/79/36/12/569793612.db2.gz DSURUBCWJNTTIP-ZVVFGRKBSA-N 1 0 470.356 4.041 40 0 JIABRO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000039752544 569811379 /nfs/dbraw/zinc/81/13/79/569811379.db2.gz FOTFZXWSIZUTIT-UHFFFAOYSA-N 1 0 464.031 4.221 40 0 JIABRO COc1cc(C)cc2oc(=O)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@H]56)[C@@H]43)c(C)c12 ZINC000208208783 569875003 /nfs/dbraw/zinc/87/50/03/569875003.db2.gz GVZKSVPLOKPVRT-GVPUVRQISA-N 1 0 476.617 4.383 40 0 JIABRO Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/C[NH+](C)C)C2)ccn1 ZINC000210610738 569875985 /nfs/dbraw/zinc/87/59/85/569875985.db2.gz IOMMMLWIABWRKL-WUTDNEBXSA-N 1 0 495.027 4.317 40 0 in-vitro JIABRO Cc1ccc(N([C@@H](C)C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(C)(=O)=O)cc1Cl ZINC000224528665 569947267 /nfs/dbraw/zinc/94/72/67/569947267.db2.gz OUJRDMHCOHMUNP-IBGZPJMESA-N 1 0 478.058 4.105 40 0 JIABRO Cc1cc(C)cc(N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(=O)(=O)c2ccccc2)c1 ZINC000224593246 569949837 /nfs/dbraw/zinc/94/98/37/569949837.db2.gz NHXBXCNWRGXYKF-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000224610841 569950596 /nfs/dbraw/zinc/95/05/96/569950596.db2.gz APIKNHLTBQTWMG-UHFFFAOYSA-N 1 0 490.069 4.431 40 0 JIABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000224613243 569950736 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BAIRZUGPAJYQSE-UHFFFAOYSA-N 1 0 493.629 4.046 40 0 JIABRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000224796131 569958010 /nfs/dbraw/zinc/95/80/10/569958010.db2.gz JLJGSSWTWCQBDE-QFIPXVFZSA-N 1 0 498.476 4.450 40 0 JIABRO CSc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1C(=O)N1CCCC1 ZINC000224834069 569959620 /nfs/dbraw/zinc/95/96/20/569959620.db2.gz STRUJSRSADCQBX-UHFFFAOYSA-N 1 0 487.691 4.109 40 0 JIABRO COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1NC(C)=O ZINC000225313494 569989904 /nfs/dbraw/zinc/98/99/04/569989904.db2.gz SKRCEPQVUZRCQM-DQEYMECFSA-N 1 0 484.585 4.411 40 0 JIABRO O=C(NCC[NH+]1CCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000408705215 570024509 /nfs/dbraw/zinc/02/45/09/570024509.db2.gz ZTYHGKYVFJULFP-DEOSSOPVSA-N 1 0 458.027 4.330 40 0 JIABRO CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@@H]4[C@@H](CC[C@@H]5[C@@H]4C[N@H+]4C[C@@H](C)CC[C@H]4[C@@]5(C)O)[C@@H]3CC(=O)[C@H]2C1 ZINC000242548092 570053860 /nfs/dbraw/zinc/05/38/60/570053860.db2.gz LCJGVSFMDQXVDC-HBNIMLCPSA-N 1 0 471.682 4.457 40 0 JIABRO Cc1ccc([C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409057495 570112396 /nfs/dbraw/zinc/11/23/96/570112396.db2.gz GQWUYUCPKBCPJY-NGTVUAHZSA-O 1 0 453.349 4.318 40 0 JIABRO COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409057323 570112437 /nfs/dbraw/zinc/11/24/37/570112437.db2.gz KLNSRVPHFHMIBW-XQJDIBTISA-O 1 0 483.375 4.327 40 0 JIABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409057610 570112561 /nfs/dbraw/zinc/11/25/61/570112561.db2.gz HOQAOZVNXLZYFQ-VTPLCQIWSA-O 1 0 469.348 4.018 40 0 JIABRO Cn1cc(C(=O)Nc2cccc(C(=O)N3CCCCC[C@H]4[C@@H]3[C@H](c3ccccc3)C[N@@H+]4C)c2)cn1 ZINC000257218210 570113569 /nfs/dbraw/zinc/11/35/69/570113569.db2.gz DCGHKMDWSGEJOO-GSDHBNRESA-N 1 0 471.605 4.155 40 0 JIABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409062060 570114782 /nfs/dbraw/zinc/11/47/82/570114782.db2.gz MSIUJJMIZYFYGJ-IZONXCODSA-O 1 0 483.375 4.327 40 0 JIABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409062229 570114929 /nfs/dbraw/zinc/11/49/29/570114929.db2.gz QEPVIGHQQNJYEM-NTZHMZQUSA-O 1 0 456.566 4.143 40 0 JIABRO COc1ccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)COCC(F)(F)F)C[C@@H]32)cc1 ZINC000257224632 570115427 /nfs/dbraw/zinc/11/54/27/570115427.db2.gz FCQJFFKSKOZLJE-DNVJHFABSA-N 1 0 462.512 4.091 40 0 JIABRO COc1ccc(CN2C(=O)CCCC[C@@H]3[N@H+](Cc4ccnc(N5CCCC5)n4)CC[C@@]32C)cc1 ZINC000257226411 570116037 /nfs/dbraw/zinc/11/60/37/570116037.db2.gz FKNWZTWURUHEBB-IGKIAQTJSA-N 1 0 463.626 4.021 40 0 JIABRO CC(=O)N1CCC(Cc2ccccc2F)(C(=O)N2CCC(Cc3ccnc(C)c3)CC2)CC1 ZINC000257232563 570117756 /nfs/dbraw/zinc/11/77/56/570117756.db2.gz GLKBSBUHUBCYEL-UHFFFAOYSA-N 1 0 451.586 4.182 40 0 JIABRO O=C(CN1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1ncc(Cc2ccc(F)cc2)s1 ZINC000257232471 570117882 /nfs/dbraw/zinc/11/78/82/570117882.db2.gz GKZOXGQIJGNCBD-OZXSUGGESA-N 1 0 481.593 4.262 40 0 JIABRO C[N@@H+]1CCN(C(=O)C2(Cc3ccccc3)CCOCC2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257235722 570118854 /nfs/dbraw/zinc/11/88/54/570118854.db2.gz GZCGEVZQORFDOS-XMMPIXPASA-N 1 0 457.618 4.207 40 0 JIABRO CC1CC[NH+](CC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)CC1 ZINC000257247268 570122395 /nfs/dbraw/zinc/12/23/95/570122395.db2.gz IYFDNWPSYLUUND-IGKIAQTJSA-N 1 0 495.639 4.202 40 0 JIABRO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCC3CC[NH+](C)CC3)CCOCC2)c1 ZINC000257249480 570123065 /nfs/dbraw/zinc/12/30/65/570123065.db2.gz JIOUJSMADWGDAT-UHFFFAOYSA-N 1 0 454.586 4.299 40 0 JIABRO C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)NCC(C)(C)C[NH+]3CCN(C)CC3)c1O)OC2(C)C ZINC000257292940 570136352 /nfs/dbraw/zinc/13/63/52/570136352.db2.gz QNNQMIKNQHLDJN-HMXCVIKNSA-N 1 0 457.659 4.086 40 0 JIABRO O=C(CC[NH+]1CCCC1)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 ZINC000257294294 570136803 /nfs/dbraw/zinc/13/68/03/570136803.db2.gz QTLJJSZBRVIHDE-SANMLTNESA-N 1 0 476.061 4.216 40 0 JIABRO O=C(C1CC[NH+](Cc2ccc(F)cc2)CC1)N1CCC[C@]2(CN(c3ccccc3)C(=O)O2)CC1 ZINC000257307087 570140387 /nfs/dbraw/zinc/14/03/87/570140387.db2.gz SXDVQXQCXXEGJP-HHHXNRCGSA-N 1 0 465.569 4.446 40 0 JIABRO O=C(CC1CC[NH+](Cc2cccc(Oc3ncccn3)c2)CC1)Nc1ccc2nccnc2c1 ZINC000257316388 570143358 /nfs/dbraw/zinc/14/33/58/570143358.db2.gz VFJRQSSFYHNPLH-UHFFFAOYSA-N 1 0 454.534 4.453 40 0 JIABRO Cc1nc2cc(NC(=O)C[N@@H+]3CCC[C@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)ccc2[nH]1 ZINC000257316466 570143423 /nfs/dbraw/zinc/14/34/23/570143423.db2.gz VFSRMLICQWBIFJ-XMMPIXPASA-N 1 0 467.957 4.345 40 0 JIABRO CN1C(=O)C2(C[C@H]1Cc1ccccc1)CCN(C(=O)c1ccccc1C[NH+]1CCCCC1)CC2 ZINC000257327556 570146814 /nfs/dbraw/zinc/14/68/14/570146814.db2.gz XBUWTOYFNBWXEU-RUZDIDTESA-N 1 0 459.634 4.368 40 0 JIABRO Cc1ccc(N([C@H](C)C(=O)NCc2ccccc2C[NH+]2CCCCC2)S(C)(=O)=O)cc1Cl ZINC000260902665 570162910 /nfs/dbraw/zinc/16/29/10/570162910.db2.gz UVVBGLRTAYKAQE-LJQANCHMSA-N 1 0 478.058 4.105 40 0 JIABRO C[NH+](C)CCCNc1nc(NCc2ccccc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329007238 570181320 /nfs/dbraw/zinc/18/13/20/570181320.db2.gz LJTSAWILPGBGKC-UHFFFAOYSA-N 1 0 463.479 4.001 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(-c2ccccn2)n1 ZINC000329070549 570183850 /nfs/dbraw/zinc/18/38/50/570183850.db2.gz ZHQIZUBDSHXLFD-UHFFFAOYSA-N 1 0 495.347 4.271 40 0 JIABRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000020636851 195191730 /nfs/dbraw/zinc/19/17/30/195191730.db2.gz QCJSNZGQLVIIDL-FTJBHMTQSA-N 1 0 483.568 4.030 40 0 JIABRO CC[NH+](CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 ZINC000020455332 520753475 /nfs/dbraw/zinc/75/34/75/520753475.db2.gz QGEYOTQFMJSAHE-UHFFFAOYSA-N 1 0 478.058 4.362 40 0 JIABRO COCC[NH2+][C@@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2[C@H](c2ccc(F)c(F)c2)C1 ZINC000020504077 523961064 /nfs/dbraw/zinc/96/10/64/523961064.db2.gz FTFPAKIBHHEAPV-AGCMCZDNSA-N 1 0 469.532 4.027 40 0 biogenic,in-vitro JIABRO Cc1cccc(N(Cc2ccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2)S(C)(=O)=O)c1 ZINC000044872033 524525394 /nfs/dbraw/zinc/52/53/94/524525394.db2.gz KSHCGBSGFQMNQQ-UHFFFAOYSA-N 1 0 491.657 4.487 40 0 JIABRO Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CC[N@@H+]5CCC[C@@H]5C4)c(Cl)c3N2)cc1 ZINC000022579716 526033080 /nfs/dbraw/zinc/03/30/80/526033080.db2.gz QJNWUPKMMKZQKJ-ZACQAIPSSA-N 1 0 467.923 4.425 40 0 JIABRO Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CC[N@@H+]5CCC[C@@H]5C4)c(Cl)c3N2)cc1 ZINC000022579728 526037128 /nfs/dbraw/zinc/03/71/28/526037128.db2.gz QJNWUPKMMKZQKJ-BRWVUGGUSA-N 1 0 467.923 4.425 40 0 JIABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000044872104 526656667 /nfs/dbraw/zinc/65/66/67/526656667.db2.gz AUYMPCKLCFEPCJ-UHFFFAOYSA-N 1 0 490.069 4.431 40 0 JIABRO COc1ccc([C@H]2C[C@H]3C[C@H](COC(=O)c4cc(OC)c(OC)c(OC)c4)CC[N@@H+]3C2)cc1 ZINC000005220701 554487127 /nfs/dbraw/zinc/48/71/27/554487127.db2.gz VEJCWCSDKURLNQ-JRGCBEDISA-N 1 0 455.551 4.146 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006193180 554517041 /nfs/dbraw/zinc/51/70/41/554517041.db2.gz JWLUOQJKWPBOTB-UHFFFAOYSA-N 1 0 498.624 4.005 40 0 JIABRO Cc1cc(C)c2cc(CN(CCC[NH+](C)C)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 ZINC000006301279 554529908 /nfs/dbraw/zinc/52/99/08/554529908.db2.gz DACJEVLBYNBJTL-UHFFFAOYSA-N 1 0 450.652 4.016 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000013500249 555438141 /nfs/dbraw/zinc/43/81/41/555438141.db2.gz WGLRTVQVOMDASK-GMAHTHKFSA-N 1 0 482.629 4.047 40 0 JIABRO CSc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2ccc(C)cc2)cc1 ZINC000013612256 555534794 /nfs/dbraw/zinc/53/47/94/555534794.db2.gz PBKJSBAGRGEWBE-UHFFFAOYSA-N 1 0 489.707 4.150 40 0 JIABRO Cc1ccc(N(Cc2ccc(C(=O)NCCC[NH+]3CCCCCC3)cc2)S(C)(=O)=O)cc1C ZINC000013646891 555551356 /nfs/dbraw/zinc/55/13/56/555551356.db2.gz CHQVTKNMEXEAMY-UHFFFAOYSA-N 1 0 471.667 4.266 40 0 JIABRO CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC[NH+]3CCCCCC3)cc2)cc1 ZINC000013648044 555552280 /nfs/dbraw/zinc/55/22/80/555552280.db2.gz BNHUKPVVFYTDCW-UHFFFAOYSA-N 1 0 475.680 4.230 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCC2)c2cc(Cl)cc(Cl)c2)cc1 ZINC000013668310 555557179 /nfs/dbraw/zinc/55/71/79/555557179.db2.gz JXGUPVKXMGVJHH-UHFFFAOYSA-N 1 0 484.449 4.099 40 0 JIABRO CC1CC[NH+](CCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 ZINC000013670306 555560783 /nfs/dbraw/zinc/56/07/83/555560783.db2.gz MAKIQJUBLCHDLG-AREMUKBSSA-N 1 0 451.636 4.313 40 0 JIABRO CC1CC[NH+](CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)CC1 ZINC000013670403 555561066 /nfs/dbraw/zinc/56/10/66/555561066.db2.gz AUPWXMLAXIIMLE-MHZLTWQESA-N 1 0 465.663 4.355 40 0 JIABRO COc1ccc(Cn2nnnc2[C@H](c2ccccc2Cl)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000020141502 555663333 /nfs/dbraw/zinc/66/33/33/555663333.db2.gz NXUFLCBISRVMAG-DEOSSOPVSA-N 1 0 467.017 4.033 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCC2)c2cccc(Cl)c2C)cc1 ZINC000010277752 555671663 /nfs/dbraw/zinc/67/16/63/555671663.db2.gz QIVWJZGXURAEJI-UHFFFAOYSA-N 1 0 478.058 4.144 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2ccc(Cl)cc2)cc1 ZINC000010540445 555723962 /nfs/dbraw/zinc/72/39/62/555723962.db2.gz BKZIHRWGTGMPDQ-UHFFFAOYSA-N 1 0 478.058 4.082 40 0 JIABRO COc1cccc(C[NH2+]CCSc2nnnn2-c2ccccc2)c1OCc1ccccc1F ZINC000022107838 555874726 /nfs/dbraw/zinc/87/47/26/555874726.db2.gz CUJPJFWRFFEICB-UHFFFAOYSA-N 1 0 465.554 4.271 40 0 JIABRO Cn1nnnc1SCCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000022109226 555876296 /nfs/dbraw/zinc/87/62/96/555876296.db2.gz BQIGIIHVXAXAOP-UHFFFAOYSA-N 1 0 482.835 4.477 40 0 JIABRO CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019499531 556349024 /nfs/dbraw/zinc/34/90/24/556349024.db2.gz DSFOVBLNWUIYJZ-VWLOTQADSA-N 1 0 491.684 4.316 40 0 JIABRO COc1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@H](C)C3)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000030751614 556371182 /nfs/dbraw/zinc/37/11/82/556371182.db2.gz JUPUHXYMDAUVOL-FQEVSTJZSA-N 1 0 485.650 4.354 40 0 JIABRO OCC[NH+]1CCN(CCCN2c3ccc(O)cc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000031490050 556397880 /nfs/dbraw/zinc/39/78/80/556397880.db2.gz XVCSDQAFEIGVBC-UHFFFAOYSA-N 1 0 453.530 4.014 40 0 in-vitro JIABRO COC[C@H]1CCCN1Cc1nc(C2(O)CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)cs1 ZINC000225423341 560043013 /nfs/dbraw/zinc/04/30/13/560043013.db2.gz UIWHTWXJPGTJEF-LJQANCHMSA-N 1 0 469.573 4.256 40 0 biogenic,in-vitro JIABRO CCOC[C@]1(C[NH3+])[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218240630 569883132 /nfs/dbraw/zinc/88/31/32/569883132.db2.gz IFXFCJYVWYTJQT-GBESFXJTSA-N 1 0 458.805 4.024 40 0 JIABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218665279 569883547 /nfs/dbraw/zinc/88/35/47/569883547.db2.gz KVMGRNUONWAVAG-LQWHRVPQSA-N 1 0 471.406 4.155 40 0 JIABRO COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)o1 ZINC000223251953 569904927 /nfs/dbraw/zinc/90/49/27/569904927.db2.gz LNTQHZHDWVJHAV-PKTZIBPZSA-N 1 0 464.591 4.052 40 0 JIABRO CC1CCN(S(=O)(=O)c2cccc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)c2)CC1 ZINC000224688321 569953621 /nfs/dbraw/zinc/95/36/21/569953621.db2.gz LHUVCJGOODLVJI-UHFFFAOYSA-N 1 0 469.651 4.023 40 0 JIABRO Cc1c(Cl)cccc1N(CCCC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)S(C)(=O)=O ZINC000224693328 569953754 /nfs/dbraw/zinc/95/37/54/569953754.db2.gz PVKGWVKGOYXNRR-UHFFFAOYSA-N 1 0 492.085 4.497 40 0 JIABRO Cc1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(=O)(=O)c2ccccc2)c(C)c1 ZINC000224759550 569956364 /nfs/dbraw/zinc/95/63/64/569956364.db2.gz QUFZEIGMXWHKMW-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO CN(c1cccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)c1)S(=O)(=O)c1ccccc1 ZINC000224799271 569958120 /nfs/dbraw/zinc/95/81/20/569958120.db2.gz MHJIRAXDGLZDCJ-UHFFFAOYSA-N 1 0 463.603 4.038 40 0 JIABRO C[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000224824338 569959251 /nfs/dbraw/zinc/95/92/51/569959251.db2.gz IJEMFHZEOBTMCX-KRWDZBQOSA-N 1 0 498.476 4.450 40 0 JIABRO Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224826708 569959397 /nfs/dbraw/zinc/95/93/97/569959397.db2.gz QJQVQMRPBBDRKW-UHFFFAOYSA-N 1 0 483.678 4.476 40 0 JIABRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cc(C)ccc1C)S(C)(=O)=O ZINC000224844713 569960025 /nfs/dbraw/zinc/96/00/25/569960025.db2.gz BCUOZFVBNDUGGS-DEOSSOPVSA-N 1 0 471.667 4.150 40 0 JIABRO Cc1cccc(N(CCCC(=O)NCc2ccccc2C[NH+]2CCCCC2)S(C)(=O)=O)c1C ZINC000224847069 569960224 /nfs/dbraw/zinc/96/02/24/569960224.db2.gz NNAMBMCRKPHRJU-UHFFFAOYSA-N 1 0 471.667 4.152 40 0 JIABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1CCC[NH+]1CCOCC1 ZINC000225012092 569969075 /nfs/dbraw/zinc/96/90/75/569969075.db2.gz UCAMZTXWEYIDAE-JWQCQUIFSA-N 1 0 467.683 4.137 40 0 JIABRO COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1NC(C)=O ZINC000225313523 569989842 /nfs/dbraw/zinc/98/98/42/569989842.db2.gz SKRCEPQVUZRCQM-RPBOFIJWSA-N 1 0 484.585 4.411 40 0 JIABRO O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cc[nH+]cc1)Nc1ccc(F)cc1 ZINC000225585792 570007627 /nfs/dbraw/zinc/00/76/27/570007627.db2.gz LCBLCPKQRWJKBR-DQEYMECFSA-N 1 0 486.576 4.408 40 0 JIABRO COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000225809500 570022829 /nfs/dbraw/zinc/02/28/29/570022829.db2.gz FXSZZAQHOMHGPK-BWAHOGKJSA-N 1 0 475.545 4.171 40 0 JIABRO COc1ccc(NC(C)=O)c(NC(=O)C[N@H+]2C[C@@H]3[C@@H](Cc4cccc(Cl)c4)CC[C@@H]3C2)c1 ZINC000257206601 570109823 /nfs/dbraw/zinc/10/98/23/570109823.db2.gz BEDMMJRKPPZJMK-WOIUINJBSA-N 1 0 455.986 4.446 40 0 JIABRO C[N@H+](CC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1)C1CCCC1 ZINC000257214492 570112402 /nfs/dbraw/zinc/11/24/02/570112402.db2.gz CMEHMUPKYLCLOK-RDPSFJRHSA-N 1 0 476.061 4.213 40 0 JIABRO CC1(C)Cc2ccccc2[C@@H]2OCC3(CCN(CC(=O)N4CC(=O)Nc5ccccc54)CC3)C[C@H]21 ZINC000257216932 570113221 /nfs/dbraw/zinc/11/32/21/570113221.db2.gz CWTCQQIFXAMDDN-AMGIVPHBSA-N 1 0 473.617 4.414 40 0 JIABRO Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409061001 570114238 /nfs/dbraw/zinc/11/42/38/570114238.db2.gz BHNTUUWCMJQYDA-GWLUTCJNSA-O 1 0 453.349 4.318 40 0 JIABRO O=C(Nc1ccc(N2CCN(CCO)CC2)c(Cl)c1)c1ccc(O)c(Cc2ccccc2)c1 ZINC000257223725 570115107 /nfs/dbraw/zinc/11/51/07/570115107.db2.gz DYPTVJNZHLADBL-UHFFFAOYSA-N 1 0 465.981 4.003 40 0 JIABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409064267 570115650 /nfs/dbraw/zinc/11/56/50/570115650.db2.gz BWMCYFQQAURLFJ-SEKQKOPYSA-O 1 0 462.957 4.063 40 0 JIABRO COc1ccccc1[C@@H]1C[N@H+](Cc2cccc(Oc3ncccn3)c2)C[C@]12CCCCC(=O)N2 ZINC000257225300 570115713 /nfs/dbraw/zinc/11/57/13/570115713.db2.gz FFRHDLSITDCOPH-WNCULLNHSA-N 1 0 458.562 4.306 40 0 JIABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409069253 570117568 /nfs/dbraw/zinc/11/75/68/570117568.db2.gz MFHZGIVJVXTQSA-JWQCQUIFSA-O 1 0 476.000 4.202 40 0 JIABRO COc1ccc([C@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 ZINC000409073848 570119377 /nfs/dbraw/zinc/11/93/77/570119377.db2.gz UBKWELBXXQLMGY-MNSXOOQPSA-O 1 0 456.566 4.143 40 0 JIABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2cccc(F)c2F)C1 ZINC000257252360 570123804 /nfs/dbraw/zinc/12/38/04/570123804.db2.gz JUNYVBBYDLNBPM-DNQXCXABSA-N 1 0 452.501 4.349 40 0 JIABRO CC(=O)N1C[C@H](c2ccccc2)[C@H]2C[N@H+](CC(=O)NC(c3ccccc3)c3ccccc3)CC[C@H]21 ZINC000257256128 570124926 /nfs/dbraw/zinc/12/49/26/570124926.db2.gz KKEUSSLQMPBWMZ-JCYYIGJDSA-N 1 0 467.613 4.229 40 0 JIABRO CC(C)c1nccn1CCC(=O)N1CCCC[C@H]1C1CCN(C(=O)Cc2ccccc2F)CC1 ZINC000257256799 570125193 /nfs/dbraw/zinc/12/51/93/570125193.db2.gz KMZFXLYPSVALOA-DEOSSOPVSA-N 1 0 468.617 4.398 40 0 JIABRO COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCC[NH+]3CCCCC3)CCOCC2)cc1 ZINC000257258422 570125668 /nfs/dbraw/zinc/12/56/68/570125668.db2.gz KTTXBWRRMRCJSL-UHFFFAOYSA-N 1 0 454.586 4.443 40 0 JIABRO CCn1cc(NC(=O)CN2[C@H](c3cccc(C(F)(F)F)c3)C[C@]3(C)NC(=O)CCCC[C@H]23)c(C)n1 ZINC000257268515 570129114 /nfs/dbraw/zinc/12/91/14/570129114.db2.gz MMAZNIYNWHCPQF-HFMPRLQTSA-N 1 0 491.558 4.433 40 0 JIABRO Cc1cncc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c1 ZINC000257300198 570138440 /nfs/dbraw/zinc/13/84/40/570138440.db2.gz RTIIDXPUWJSOLN-MHZLTWQESA-N 1 0 485.072 4.177 40 0 JIABRO COCC[N@@H+]1CC[C@@H](CNC(=O)C2(Cc3cccc(-c4cc(C)cc(C)c4)c3)CCOCC2)C1 ZINC000257300206 570138512 /nfs/dbraw/zinc/13/85/12/570138512.db2.gz RTIVTXAMDZAZAV-VWLOTQADSA-N 1 0 464.650 4.394 40 0 JIABRO CCn1c(C)nc2cc(C(=O)NC[C@@]3(c4ccccc4)CC[C@H](O)[C@@H]([NH+]4CCCC4)CC3)ccc21 ZINC000257306645 570140272 /nfs/dbraw/zinc/14/02/72/570140272.db2.gz SVEUOMFNKIQALS-YCVJPRETSA-N 1 0 474.649 4.432 40 0 JIABRO OCCC[N@@H+](Cc1ccc(OCCF)cc1)C[C@H](O)Cn1c2ccccc2c2ccccc21 ZINC000257320326 570144505 /nfs/dbraw/zinc/14/45/05/570144505.db2.gz VWGWRIDUXFPECC-QFIPXVFZSA-N 1 0 450.554 4.388 40 0 JIABRO Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@@]2(CN(c3cccc(F)c3)C(=O)O2)CC1 ZINC000257325586 570146130 /nfs/dbraw/zinc/14/61/30/570146130.db2.gz WTPWECTWZPDSDK-SANMLTNESA-N 1 0 462.525 4.401 40 0 JIABRO C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)c(Cl)c2)C[C@H]1NC(=O)OC(C)(C)C ZINC000257327335 570146703 /nfs/dbraw/zinc/14/67/03/570146703.db2.gz XAYSPOWYUNKEFZ-CZYKHXBRSA-N 1 0 464.965 4.385 40 0 JIABRO O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCC[N@H+](Cc3ccccc3)C2)c2ccccc2O1 ZINC000260833414 570159646 /nfs/dbraw/zinc/15/96/46/570159646.db2.gz WHTYJKWNJJTIGF-LSYYVWMOSA-N 1 0 483.612 4.052 40 0 JIABRO C[NH+](C)CCCNc1nc(NCc2ccc(F)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329023429 570182030 /nfs/dbraw/zinc/18/20/30/570182030.db2.gz OTHXGZSMINRQSK-UHFFFAOYSA-N 1 0 463.479 4.001 40 0 JIABRO Cc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)cc1F ZINC000329051960 570183146 /nfs/dbraw/zinc/18/31/46/570183146.db2.gz VAPLYGGFUYMLOP-UHFFFAOYSA-N 1 0 463.479 4.441 40 0 JIABRO C[NH+](C)CCNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccccc2)n1 ZINC000329059676 570183326 /nfs/dbraw/zinc/18/33/26/570183326.db2.gz WJCLWILSAXUSCS-UHFFFAOYSA-N 1 0 451.880 4.257 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(-c2cccnc2)n1 ZINC000329066649 570183720 /nfs/dbraw/zinc/18/37/20/570183720.db2.gz YDDFVJXXOJBJBH-UHFFFAOYSA-N 1 0 495.347 4.271 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)NCc1ccco1 ZINC000006162585 520593510 /nfs/dbraw/zinc/59/35/10/520593510.db2.gz JAEIRKZEJLBUSN-UHFFFAOYSA-N 1 0 454.640 4.347 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1ccccc1 ZINC000006078237 520597083 /nfs/dbraw/zinc/59/70/83/520597083.db2.gz LRKLBUMGRIHNJM-UHFFFAOYSA-N 1 0 452.624 4.468 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000006193318 520646490 /nfs/dbraw/zinc/64/64/90/520646490.db2.gz DIVIYPTUIQXTBM-UHFFFAOYSA-N 1 0 486.613 4.225 40 0 JIABRO COC(=O)[C@@]1(c2ccc(N(C)C)cc2OC)C[C@H]2CCC[N@H+](C2)CCc2c3ccccc3[nH]c21 ZINC000005615917 523843543 /nfs/dbraw/zinc/84/35/43/523843543.db2.gz PIFNLEHBGRNRKU-WHLCRQNOSA-N 1 0 461.606 4.360 40 0 JIABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=S)NCc3ccco3)cc2c1 ZINC000006197696 524057960 /nfs/dbraw/zinc/05/79/60/524057960.db2.gz OBLNBHFCFAJCMT-UHFFFAOYSA-N 1 0 454.640 4.292 40 0 JIABRO COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000044882366 525025551 /nfs/dbraw/zinc/02/55/51/525025551.db2.gz ICGZOAPXGRRTAK-HXUWFJFHSA-N 1 0 485.650 4.354 40 0 JIABRO Cc1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1S(=O)(=O)Nc1ccccc1 ZINC000044871700 526184798 /nfs/dbraw/zinc/18/47/98/526184798.db2.gz BGQPASOEVKHWOD-UHFFFAOYSA-N 1 0 463.603 4.322 40 0 JIABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000016781315 526744205 /nfs/dbraw/zinc/74/42/05/526744205.db2.gz XKQJYGVIZYKNMS-UHFFFAOYSA-N 1 0 490.069 4.431 40 0 JIABRO CCOc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 ZINC000006089905 554504179 /nfs/dbraw/zinc/50/41/79/554504179.db2.gz JJWWZIMWFNPTLJ-UHFFFAOYSA-N 1 0 498.649 4.095 40 0 JIABRO COc1ccc2cc(C[N@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498765 555424161 /nfs/dbraw/zinc/42/41/61/555424161.db2.gz ZUDSJNFSLNMDAZ-XMMPIXPASA-N 1 0 476.581 4.306 40 0 JIABRO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2)cc1 ZINC000009991885 555587396 /nfs/dbraw/zinc/58/73/96/555587396.db2.gz VJNRDNMLKHJKHF-UHFFFAOYSA-N 1 0 477.630 4.346 40 0 JIABRO Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CC[NH+](C4CCCCC4)CC3)cc12 ZINC000020079488 555628900 /nfs/dbraw/zinc/62/89/00/555628900.db2.gz WLWDVMJDJOAVKL-SANMLTNESA-N 1 0 489.668 4.286 40 0 JIABRO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000010329856 555687125 /nfs/dbraw/zinc/68/71/25/555687125.db2.gz IZROWTHZANZALP-UHFFFAOYSA-N 1 0 453.539 4.475 40 0 JIABRO Clc1ccc(COc2ccc(Br)cc2C[NH2+]CCCN2CCOCC2)cc1 ZINC000022074058 555870514 /nfs/dbraw/zinc/87/05/14/555870514.db2.gz GRMKADJYGAHVOF-UHFFFAOYSA-N 1 0 453.808 4.493 40 0 JIABRO CCOc1cc(C[NH2+]CCCN2CCOCC2)cc(Br)c1OCc1ccc(F)cc1 ZINC000022074080 555870964 /nfs/dbraw/zinc/87/09/64/555870964.db2.gz JEMBYLGAEOJQFM-UHFFFAOYSA-N 1 0 481.406 4.378 40 0 JIABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1C ZINC000022108037 555874960 /nfs/dbraw/zinc/87/49/60/555874960.db2.gz ZFRJFFAZTKXKCM-UHFFFAOYSA-N 1 0 461.591 4.440 40 0 JIABRO Cn1nnnc1SCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000022109222 555876244 /nfs/dbraw/zinc/87/62/44/555876244.db2.gz KKEOTIBPRAHSIB-UHFFFAOYSA-N 1 0 482.835 4.477 40 0 JIABRO COc1ccc(CNC(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(CSc3ccccc3)on2)cc1 ZINC000015673501 555932627 /nfs/dbraw/zinc/93/26/27/555932627.db2.gz CULYCNNHBGRKTI-SFTDATJTSA-N 1 0 465.619 4.450 40 0 biogenic,in-vitro JIABRO C[C@H](CN1c2ccccc2Sc2ccc(Cl)cc21)C[NH+]1CCN(CCOCCO)CC1 ZINC000023477085 556074707 /nfs/dbraw/zinc/07/47/07/556074707.db2.gz CSJGNRAVTRAKFB-IBGZPJMESA-N 1 0 462.059 4.205 40 0 JIABRO CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000015962380 556093293 /nfs/dbraw/zinc/09/32/93/556093293.db2.gz KFMLAPLNFCHEHX-UHFFFAOYSA-N 1 0 476.595 4.362 40 0 JIABRO C[C@H]1C[C@H](C)C[NH+](CC(=O)NCCN2C(=O)S/C(=C\c3ccc(C(C)(C)C)cc3)C2=O)C1 ZINC000013069450 556266062 /nfs/dbraw/zinc/26/60/62/556266062.db2.gz YXJPCDWYTDRVLD-NYJQUMRFSA-N 1 0 457.640 4.115 40 0 JIABRO Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CC[NH+](C4CCCCC4)CC3)c(=O)[nH]c2c1C ZINC000019234200 556336379 /nfs/dbraw/zinc/33/63/79/556336379.db2.gz HRDCBAJLZPHFQN-AREMUKBSSA-N 1 0 489.668 4.286 40 0 JIABRO CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019499611 556349461 /nfs/dbraw/zinc/34/94/61/556349461.db2.gz YILSZGMDDUOHDU-DEOSSOPVSA-N 1 0 477.657 4.008 40 0 JIABRO C[C@H]([NH3+])C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cccc4[nH]ccc43)o2)c1 ZINC000095493439 569725289 /nfs/dbraw/zinc/72/52/89/569725289.db2.gz QGSUJFJNIKHZDK-ZDUSSCGKSA-N 1 0 495.465 4.053 40 0 JIABRO COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC[NH+](Cc2cccc(C)c2)CC1 ZINC000039756055 569811498 /nfs/dbraw/zinc/81/14/98/569811498.db2.gz PZBYVYFOUIYKCM-UHFFFAOYSA-N 1 0 485.650 4.029 40 0 JIABRO CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@@H+]2[C@@]2(c3ccccc3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000102774605 569823624 /nfs/dbraw/zinc/82/36/24/569823624.db2.gz NXEUHYNOOZVOSO-WJDQBISISA-N 1 0 493.563 4.100 40 0 JIABRO CCc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C[NH3+])NC(=O)OC(C)(C)C)cc1 ZINC000218669148 569883530 /nfs/dbraw/zinc/88/35/30/569883530.db2.gz GMTRVODRYXTSLQ-MZKRTTBSSA-N 1 0 465.015 4.064 40 0 JIABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224161031 569934960 /nfs/dbraw/zinc/93/49/60/569934960.db2.gz AAEGLDNFYOOZTE-IZZNHLLZSA-N 1 0 475.662 4.399 40 0 JIABRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O ZINC000224530719 569947427 /nfs/dbraw/zinc/94/74/27/569947427.db2.gz KGUOXIKZCXXJLU-DEOSSOPVSA-N 1 0 492.085 4.495 40 0 JIABRO COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)cc2)cc1 ZINC000224607298 569950490 /nfs/dbraw/zinc/95/04/90/569950490.db2.gz IDJJTYQLJDELSB-UHFFFAOYSA-N 1 0 493.629 4.046 40 0 JIABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(Cl)cc1Cl ZINC000224660730 569952540 /nfs/dbraw/zinc/95/25/40/569952540.db2.gz NZWBGFSZBXHJBB-UHFFFAOYSA-N 1 0 484.449 4.062 40 0 JIABRO Cc1ccc(N(CCCC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)cc1C ZINC000224667348 569952855 /nfs/dbraw/zinc/95/28/55/569952855.db2.gz HXXJTGVBYPYWRY-UHFFFAOYSA-N 1 0 471.667 4.152 40 0 JIABRO Cc1ccc(C)c(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(=O)(=O)c2ccccc2)c1 ZINC000224759616 569956395 /nfs/dbraw/zinc/95/63/95/569956395.db2.gz RPCTWHAFXFDWFO-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1C[NH+]1CCCC1 ZINC000224760068 569956408 /nfs/dbraw/zinc/95/64/08/569956408.db2.gz PDXKPBQGMRBYLZ-UHFFFAOYSA-N 1 0 498.048 4.448 40 0 JIABRO C[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O ZINC000224794134 569957896 /nfs/dbraw/zinc/95/78/96/569957896.db2.gz ZTNQWRZAJXCCIF-INIZCTEOSA-N 1 0 484.449 4.060 40 0 JIABRO Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224826766 569959403 /nfs/dbraw/zinc/95/94/03/569959403.db2.gz CNWUCCHAGYCJPX-UHFFFAOYSA-N 1 0 483.678 4.332 40 0 JIABRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000224845717 569960087 /nfs/dbraw/zinc/96/00/87/569960087.db2.gz FPLSKTWCZQCYBS-HSZRJFAPSA-N 1 0 492.085 4.495 40 0 JIABRO CC[N@@H+]1CCC[C@H]1CN1C(=O)[C@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 ZINC000408647138 569992249 /nfs/dbraw/zinc/99/22/49/569992249.db2.gz BDTSCNQTQWQMBA-QFVJZIIXSA-N 1 0 455.385 4.064 40 0 JIABRO O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cc[nH+]cc1)Nc1ccccc1F ZINC000225607429 570008990 /nfs/dbraw/zinc/00/89/90/570008990.db2.gz JSJDFJAIWOBADT-LOSJGSFVSA-N 1 0 486.576 4.408 40 0 JIABRO Cc1ccc(NC(=S)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1N1CCCC1=O ZINC000225773640 570020938 /nfs/dbraw/zinc/02/09/38/570020938.db2.gz NTQXRBKTNWGBBL-UHFFFAOYSA-N 1 0 452.624 4.081 40 0 JIABRO CC1(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@]3(C2)CCCCC(=O)N3)CC[NH+](C2CCCC2)CC1 ZINC000257201012 570108061 /nfs/dbraw/zinc/10/80/61/570108061.db2.gz AFUPGKZSMSJCQI-WNCULLNHSA-N 1 0 455.618 4.225 40 0 JIABRO C[C@]12C[C@@H]3[NH2+][C@H]1CCCC[C@H]2N(C(=O)COc1ncnc2ccccc21)[C@@H]3Cc1ccccc1 ZINC000257207870 570110257 /nfs/dbraw/zinc/11/02/57/570110257.db2.gz BJRSBKSEJHQTKQ-BBALPUGFSA-N 1 0 456.590 4.142 40 0 JIABRO COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)CN(C)Cc3ccc(F)cc3)C2)o1 ZINC000257213476 570112062 /nfs/dbraw/zinc/11/20/62/570112062.db2.gz CHSSKMZRVINOSJ-NRFANRHFSA-N 1 0 451.542 4.251 40 0 JIABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409057217 570112336 /nfs/dbraw/zinc/11/23/36/570112336.db2.gz JERLHFITLGKBJJ-MYPDDRRYSA-O 1 0 469.348 4.018 40 0 JIABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409057606 570112575 /nfs/dbraw/zinc/11/25/75/570112575.db2.gz HOQAOZVNXLZYFQ-GWLUTCJNSA-O 1 0 469.348 4.018 40 0 JIABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409058154 570112800 /nfs/dbraw/zinc/11/28/00/570112800.db2.gz IRVROUJFFXVYQS-MYPDDRRYSA-O 1 0 497.800 4.427 40 0 JIABRO Cc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409059084 570113181 /nfs/dbraw/zinc/11/31/81/570113181.db2.gz OWVBHVBNAFCFEI-MYPDDRRYSA-O 1 0 453.349 4.318 40 0 JIABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409059270 570113276 /nfs/dbraw/zinc/11/32/76/570113276.db2.gz MAZGVAHIDRXETC-XQJDIBTISA-O 1 0 483.375 4.327 40 0 JIABRO Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409060489 570113839 /nfs/dbraw/zinc/11/38/39/570113839.db2.gz WIOHNQABLHMRIO-GWLUTCJNSA-O 1 0 453.349 4.318 40 0 JIABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccccc2Cl)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000409068081 570117195 /nfs/dbraw/zinc/11/71/95/570117195.db2.gz KDKDNWZUVLIYFN-BZGJKYSBSA-O 1 0 457.312 4.149 40 0 JIABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409069257 570117609 /nfs/dbraw/zinc/11/76/09/570117609.db2.gz MFHZGIVJVXTQSA-LOSJGSFVSA-O 1 0 476.000 4.202 40 0 JIABRO CC[C@@H](C)C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257253522 570124107 /nfs/dbraw/zinc/12/41/07/570124107.db2.gz JZHAKTXKRIACPR-CJFMBICVSA-N 1 0 450.067 4.320 40 0 JIABRO CC1(C(=O)N2C[C@@H](c3cccc(F)c3)[C@]3(C2)CCCCC(=O)N3)CC[NH+](C2CCCC2)CC1 ZINC000257256269 570125109 /nfs/dbraw/zinc/12/51/09/570125109.db2.gz KKTXHOXTQYGWPA-WNCULLNHSA-N 1 0 455.618 4.225 40 0 JIABRO C[N@@H+]1CC[C@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4cccc(Cl)c4)CC3)cn2)C1 ZINC000257262093 570127062 /nfs/dbraw/zinc/12/70/62/570127062.db2.gz LKABDOPVAMSZDQ-FQEVSTJZSA-N 1 0 466.973 4.015 40 0 JIABRO Cc1nc([C@H]2CCCN2C(=O)CCC[NH+]2CCCCCC2)ncc1C(=O)Nc1ccc(F)cc1 ZINC000257267789 570128792 /nfs/dbraw/zinc/12/87/92/570128792.db2.gz MITJDCHOTSDYGC-HSZRJFAPSA-N 1 0 467.589 4.496 40 0 JIABRO CC(C)CS(=O)(=O)N1CC(C)(C)CC2(CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)C1 ZINC000257268417 570129051 /nfs/dbraw/zinc/12/90/51/570129051.db2.gz MLPYSGAKGNPZMO-UHFFFAOYSA-N 1 0 470.079 4.078 40 0 JIABRO CC1(C(=O)N2C[C@@H](c3cccc(F)c3)[C@]3(C2)CCCC(=O)N3)CC[NH+](Cc2ccccc2)CC1 ZINC000257272023 570130293 /nfs/dbraw/zinc/13/02/93/570130293.db2.gz NATXHWAOZJDHKW-RBJSKKJNSA-N 1 0 463.597 4.093 40 0 JIABRO CC1(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@]3(C2)CCCC(=O)N3)CC[NH+](Cc2ccccc2)CC1 ZINC000257280058 570132672 /nfs/dbraw/zinc/13/26/72/570132672.db2.gz OJGYEWQQSKOILW-RBJSKKJNSA-N 1 0 463.597 4.093 40 0 JIABRO C[C@@]12C[C@H](c3ccccc3)N(C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)[C@@H]1CCC[C@@H](O)[C@@H]2O ZINC000257282130 570133239 /nfs/dbraw/zinc/13/32/39/570133239.db2.gz OSKSGNDXVXQTKA-QLTWPUIQSA-N 1 0 478.633 4.029 40 0 JIABRO Cc1cc(CC2CCN(C(=O)C3(C)CCN(C(=O)Cc4cccc(F)c4)CC3)CC2)ccn1 ZINC000257298543 570137918 /nfs/dbraw/zinc/13/79/18/570137918.db2.gz RMENYXAJHZQOKL-UHFFFAOYSA-N 1 0 451.586 4.182 40 0 JIABRO CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[NH+]1CCC(C(C)(C)C)CC1 ZINC000257300050 570138529 /nfs/dbraw/zinc/13/85/29/570138529.db2.gz RSRKJLSUXBSJTG-CZYKHXBRSA-N 1 0 450.595 4.358 40 0 JIABRO Cc1ccc(OCC2(O)CC[NH+](Cc3ccc(OCCCN4CCCC4=O)cc3)CC2)c(C)c1 ZINC000257312618 570142268 /nfs/dbraw/zinc/14/22/68/570142268.db2.gz UOUPWJPLOXHIBL-UHFFFAOYSA-N 1 0 466.622 4.101 40 0 JIABRO Cc1ccc(Oc2ncccc2C(=O)N2CC[N@@H+](C)C[C@H](Cc3cnc4ccccc4c3)C2)cn1 ZINC000257325854 570146319 /nfs/dbraw/zinc/14/63/19/570146319.db2.gz WUSVCIRXQSILGF-QFIPXVFZSA-N 1 0 467.573 4.372 40 0 JIABRO COc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)cc1OC ZINC000329001503 570181064 /nfs/dbraw/zinc/18/10/64/570181064.db2.gz KEXNFWNTCYBIKW-UHFFFAOYSA-N 1 0 491.514 4.010 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2cccc(F)c2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329004345 570181187 /nfs/dbraw/zinc/18/11/87/570181187.db2.gz KRPFKCWMQZXNNI-UHFFFAOYSA-N 1 0 467.442 4.271 40 0 JIABRO C[NH+](C)CCNc1nc(Nc2ccc(F)c(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329065440 570183529 /nfs/dbraw/zinc/18/35/29/570183529.db2.gz XRQDZXVIQZUHLP-UHFFFAOYSA-N 1 0 469.870 4.396 40 0 JIABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1 ZINC000408573112 570205088 /nfs/dbraw/zinc/20/50/88/570205088.db2.gz LZVPEIXAFHEDNL-UHFFFAOYSA-N 1 0 497.020 4.158 40 0 JIABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000001375574 194110210 /nfs/dbraw/zinc/11/02/10/194110210.db2.gz GXSBYQZJDOCGJE-UNMCSNQZSA-N 1 0 466.630 4.409 40 0 JIABRO CC[NH+](CC)CCNC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCc1cc(OC)ccc1-2 ZINC000001564988 194128142 /nfs/dbraw/zinc/12/81/42/194128142.db2.gz RQDLEWXZDCLCRS-UHFFFAOYSA-N 1 0 452.986 4.372 40 0 JIABRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000020636854 195191819 /nfs/dbraw/zinc/19/18/19/195191819.db2.gz QCJSNZGQLVIIDL-UIOOFZCWSA-N 1 0 483.568 4.030 40 0 JIABRO COc1ccc2c(c1)N[C@@]1(CCC[N@H+](CCCCN3C(=O)c4ccccc4C3=O)C1)c1cccn1-2 ZINC000057719922 195358311 /nfs/dbraw/zinc/35/83/11/195358311.db2.gz SROXKDMOZWTALT-MUUNZHRXSA-N 1 0 470.573 4.279 40 0 JIABRO Cc1ccc([C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[nH]c(NCCCc3ccccn3)n2)o1 ZINC000057773519 195359972 /nfs/dbraw/zinc/35/99/72/195359972.db2.gz VGIJWLHFZNLOAY-ZEQRLZLVSA-N 1 0 469.589 4.494 40 0 JIABRO C[NH+]1CCC(O)(Cn2nc(-c3cccnc3)c3ccc(NC(=O)Nc4ccccc4)cc32)CC1 ZINC000057775051 195360459 /nfs/dbraw/zinc/36/04/59/195360459.db2.gz DYCLEMJDTUFGSV-UHFFFAOYSA-N 1 0 456.550 4.199 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccc(C)cc1C ZINC000006078365 520646400 /nfs/dbraw/zinc/64/64/00/520646400.db2.gz RQXFOCQVHWMXAL-UHFFFAOYSA-N 1 0 480.634 4.414 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1cccc(C)c1 ZINC000006078357 520646498 /nfs/dbraw/zinc/64/64/98/520646498.db2.gz RQRXHQXBRXGDSA-UHFFFAOYSA-N 1 0 480.634 4.149 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccc(C)cc1C ZINC000006078355 520646812 /nfs/dbraw/zinc/64/68/12/520646812.db2.gz JMPOBZORBLTHAW-UHFFFAOYSA-N 1 0 494.661 4.457 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 ZINC000006196628 521283411 /nfs/dbraw/zinc/28/34/11/521283411.db2.gz HNQSIUBLOULILU-FQEVSTJZSA-N 1 0 478.662 4.460 40 0 JIABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(Cl)cc1Cl ZINC000044874120 525150045 /nfs/dbraw/zinc/15/00/45/525150045.db2.gz RRNBQOHYCSYCHA-UHFFFAOYSA-N 1 0 484.449 4.062 40 0 JIABRO Cc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c(C)c1 ZINC000006195335 525264653 /nfs/dbraw/zinc/26/46/53/525264653.db2.gz VQGKBJSMMIJAEC-UHFFFAOYSA-N 1 0 480.634 4.067 40 0 JIABRO CCOc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 ZINC000000880648 553817504 /nfs/dbraw/zinc/81/75/04/553817504.db2.gz AOIDKHWQJHOFMV-UHFFFAOYSA-N 1 0 452.624 4.304 40 0 JIABRO [NH3+]CCCCCCCCNS(=O)(=O)c1cccc2c(I)cccc21 ZINC000001847218 553995460 /nfs/dbraw/zinc/99/54/60/553995460.db2.gz ZMISJCLJPKVFEL-UHFFFAOYSA-N 1 0 460.381 4.022 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 ZINC000006193355 554517405 /nfs/dbraw/zinc/51/74/05/554517405.db2.gz MQTMMDRXVWIJSC-LJQANCHMSA-N 1 0 466.651 4.316 40 0 JIABRO Cc1cc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000013500248 555438107 /nfs/dbraw/zinc/43/81/07/555438107.db2.gz RZFFPHJVQSFXQC-GMAHTHKFSA-N 1 0 466.630 4.265 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000013500669 555442623 /nfs/dbraw/zinc/44/26/23/555442623.db2.gz BHUVNVHGOLLKJI-UKILVPOCSA-N 1 0 494.640 4.234 40 0 JIABRO COc1ccc(-c2cc(=O)[nH]c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n2)cc1OC ZINC000013639834 555546613 /nfs/dbraw/zinc/54/66/13/555546613.db2.gz MGMCGPCGANVGCX-UHFFFAOYSA-N 1 0 482.584 4.366 40 0 JIABRO O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCC[NH+]1CCCCC1 ZINC000013647739 555552010 /nfs/dbraw/zinc/55/20/10/555552010.db2.gz JFPDUOXDAFRYKL-UHFFFAOYSA-N 1 0 484.449 4.181 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCC2)c2cc(Cl)ccc2C)cc1 ZINC000013671896 555563578 /nfs/dbraw/zinc/56/35/78/555563578.db2.gz GMGVVYCKHBKFSF-UHFFFAOYSA-N 1 0 478.058 4.144 40 0 JIABRO Cc1ccc(N(CC(=O)NCCC[NH+]2CCCCCC2)S(=O)(=O)c2ccccc2)cc1Cl ZINC000010111140 555622095 /nfs/dbraw/zinc/62/20/95/555622095.db2.gz FIKLYYMQLAOAMY-UHFFFAOYSA-N 1 0 478.058 4.226 40 0 JIABRO O=C(NCCC[NH+]1CCCCC1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 ZINC000010278567 555671942 /nfs/dbraw/zinc/67/19/42/555671942.db2.gz VDZLOEJEMYPYCA-AREMUKBSSA-N 1 0 451.636 4.109 40 0 JIABRO CC1CC[NH+](CCCNC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1 ZINC000010540681 555724290 /nfs/dbraw/zinc/72/42/90/555724290.db2.gz LEPIQOAGYRVGKO-UHFFFAOYSA-N 1 0 478.058 4.158 40 0 JIABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCN(C)C)C[C@@H](c3cccc(Cl)c3)N21 ZINC000022927042 555978222 /nfs/dbraw/zinc/97/82/22/555978222.db2.gz AGZAJTDEFNMORA-IODBPXAYSA-N 1 0 481.040 4.317 40 0 biogenic,in-vitro JIABRO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000024277684 556128226 /nfs/dbraw/zinc/12/82/26/556128226.db2.gz PLGWPEODHMPZMW-UHFFFAOYSA-N 1 0 469.651 4.086 40 0 JIABRO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CC[NH+](C4CCCCC4)CC3)cc2c1 ZINC000019522951 556350799 /nfs/dbraw/zinc/35/07/99/556350799.db2.gz TXIZMKYJYQAQEO-SANMLTNESA-N 1 0 489.668 4.232 40 0 JIABRO Cc1cccc(C)c1OC[C@H](O)C[NH+]1CCC(CN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000008431539 562939236 /nfs/dbraw/zinc/93/92/36/562939236.db2.gz UYKSSYHDCAPTGG-HSZRJFAPSA-N 1 0 472.585 4.205 40 0 JIABRO O=C1[C@H]2[C@H]3CCCC[N@@H+]3[C@]3(c4ccccc4N(Cc4ccc(F)cc4)C3=O)[C@@H]2C(=O)N1c1ccccc1 ZINC000033821722 569635626 /nfs/dbraw/zinc/63/56/26/569635626.db2.gz XBBKJXQYCRFCCP-NHICWYPXSA-N 1 0 495.554 4.242 40 0 JIABRO Cc1ccc(Cl)cc1N1CC[NH+](C[C@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@@H]32)CC1 ZINC000070681018 569695675 /nfs/dbraw/zinc/69/56/75/569695675.db2.gz AQMMEIYJVYEMNA-JQLHIBMVSA-N 1 0 459.030 4.055 40 0 JIABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 ZINC000039742470 569811144 /nfs/dbraw/zinc/81/11/44/569811144.db2.gz BELISADBXDLFKY-UHFFFAOYSA-N 1 0 469.651 4.410 40 0 JIABRO CC[NH+](CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000040008350 569813738 /nfs/dbraw/zinc/81/37/38/569813738.db2.gz GKEUNNSZYYFLOA-QHCPKHFHSA-N 1 0 462.546 4.165 40 0 JIABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218665349 569883515 /nfs/dbraw/zinc/88/35/15/569883515.db2.gz KVMGRNUONWAVAG-LVCYWYKZSA-N 1 0 471.406 4.155 40 0 JIABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218665511 569883522 /nfs/dbraw/zinc/88/35/22/569883522.db2.gz KVMGRNUONWAVAG-BBTUJRGHSA-N 1 0 471.406 4.155 40 0 JIABRO Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCC[N@H+]2CCC[C@@H](C)C2)cc1)S(C)(=O)=O ZINC000222861962 569892977 /nfs/dbraw/zinc/89/29/77/569892977.db2.gz CBOILWSKMQVGDC-HXUWFJFHSA-N 1 0 471.667 4.121 40 0 JIABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 ZINC000223215803 569903748 /nfs/dbraw/zinc/90/37/48/569903748.db2.gz JKSWLIBOFFKSNU-FCHUYYIVSA-N 1 0 462.648 4.406 40 0 JIABRO COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)o1 ZINC000223251903 569904931 /nfs/dbraw/zinc/90/49/31/569904931.db2.gz LNTQHZHDWVJHAV-DHIUTWEWSA-N 1 0 464.591 4.052 40 0 JIABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 ZINC000223278929 569905980 /nfs/dbraw/zinc/90/59/80/569905980.db2.gz WCRZICWLHTVREZ-NHCUHLMSSA-N 1 0 470.440 4.169 40 0 JIABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000224527072 569947239 /nfs/dbraw/zinc/94/72/39/569947239.db2.gz DNBZQLQKSLACKE-UHFFFAOYSA-N 1 0 469.651 4.167 40 0 JIABRO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O ZINC000224531132 569947418 /nfs/dbraw/zinc/94/74/18/569947418.db2.gz SOPQKAWYZSXPPV-HSZRJFAPSA-N 1 0 496.048 4.326 40 0 JIABRO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000224530647 569947441 /nfs/dbraw/zinc/94/74/41/569947441.db2.gz KLXSHHCZVZHLGS-HSZRJFAPSA-N 1 0 492.085 4.495 40 0 JIABRO O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000224593612 569949853 /nfs/dbraw/zinc/94/98/53/569949853.db2.gz MIGMBRBSJKTYEV-UHFFFAOYSA-N 1 0 498.048 4.448 40 0 JIABRO Cc1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000224601533 569950127 /nfs/dbraw/zinc/95/01/27/569950127.db2.gz CIMSCYASRXDBKA-UHFFFAOYSA-N 1 0 495.620 4.242 40 0 JIABRO C[C@@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O ZINC000224629935 569951461 /nfs/dbraw/zinc/95/14/61/569951461.db2.gz IDQBEBWNLSKASN-INIZCTEOSA-N 1 0 484.449 4.060 40 0 JIABRO CC[C@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O ZINC000224631813 569951510 /nfs/dbraw/zinc/95/15/10/569951510.db2.gz UYNXKLQXWMOJIC-JOCHJYFZSA-N 1 0 498.476 4.450 40 0 JIABRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1cc(C)ccc1C)S(C)(=O)=O ZINC000224690673 569953677 /nfs/dbraw/zinc/95/36/77/569953677.db2.gz CHSXCBJMXLQYHN-DEOSSOPVSA-N 1 0 471.667 4.150 40 0 JIABRO CCc1ccc(N(CCCC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)cc1 ZINC000224693176 569953729 /nfs/dbraw/zinc/95/37/29/569953729.db2.gz QKUAURZHMMKSGO-UHFFFAOYSA-N 1 0 471.667 4.098 40 0 JIABRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O ZINC000224796385 569958001 /nfs/dbraw/zinc/95/80/01/569958001.db2.gz YQWDBAZTIWZSLW-HSZRJFAPSA-N 1 0 478.058 4.105 40 0 JIABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000224824700 569959335 /nfs/dbraw/zinc/95/93/35/569959335.db2.gz HMYYAEYVSRSISW-UHFFFAOYSA-N 1 0 490.069 4.431 40 0 JIABRO Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1S(=O)(=O)N1CCCCCC1 ZINC000224824649 569959341 /nfs/dbraw/zinc/95/93/41/569959341.db2.gz VPIXCRMTWAZUDU-UHFFFAOYSA-N 1 0 483.678 4.476 40 0 JIABRO CSc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1NC(=O)C(C)C ZINC000224853128 569960346 /nfs/dbraw/zinc/96/03/46/569960346.db2.gz UYLMFHJVIWURSH-UHFFFAOYSA-N 1 0 475.680 4.467 40 0 JIABRO CCOc1ccc(NC(=S)NC2CC[NH+](Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1 ZINC000225229141 569984300 /nfs/dbraw/zinc/98/43/00/569984300.db2.gz CNYBCYXZIJOSQX-UHFFFAOYSA-N 1 0 459.612 4.062 40 0 JIABRO O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cc[nH+]cc1)Nc1ccccc1F ZINC000225607367 570008964 /nfs/dbraw/zinc/00/89/64/570008964.db2.gz JSJDFJAIWOBADT-DQEYMECFSA-N 1 0 486.576 4.408 40 0 JIABRO CCOC(=O)c1ccc(NC(=S)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1Cl ZINC000225773414 570020921 /nfs/dbraw/zinc/02/09/21/570020921.db2.gz ZJESOEYLHDLFAL-UHFFFAOYSA-N 1 0 462.015 4.476 40 0 JIABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409055475 570111528 /nfs/dbraw/zinc/11/15/28/570111528.db2.gz CEGJMIGPFNHTLY-GWLUTCJNSA-O 1 0 453.349 4.318 40 0 JIABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000409056887 570112183 /nfs/dbraw/zinc/11/21/83/570112183.db2.gz FDCIBOIQUKNFHL-VNILXRMASA-O 1 0 457.312 4.149 40 0 JIABRO Cc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409058491 570112943 /nfs/dbraw/zinc/11/29/43/570112943.db2.gz PAASBQXCUOCVBJ-GWLUTCJNSA-O 1 0 453.349 4.318 40 0 JIABRO Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409058494 570112948 /nfs/dbraw/zinc/11/29/48/570112948.db2.gz PAASBQXCUOCVBJ-MYPDDRRYSA-O 1 0 453.349 4.318 40 0 JIABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409058619 570112972 /nfs/dbraw/zinc/11/29/72/570112972.db2.gz UAGVGJPOOZJILN-SXOMAYOGSA-O 1 0 469.609 4.166 40 0 JIABRO Cc1cc(C(=O)N2CCC[C@@H](Cc3cccc4n[nH]cc43)CC2)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257216183 570113108 /nfs/dbraw/zinc/11/31/08/570113108.db2.gz CTMISUFPMQFEJX-HXUWFJFHSA-N 1 0 460.626 4.130 40 0 JIABRO Cc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 ZINC000409059921 570113667 /nfs/dbraw/zinc/11/36/67/570113667.db2.gz YVGROYGUOYIKEL-GWLUTCJNSA-O 1 0 497.800 4.427 40 0 JIABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409059930 570113673 /nfs/dbraw/zinc/11/36/73/570113673.db2.gz YYPNJCFKMCTXTM-KAYWLYCHSA-O 1 0 469.609 4.166 40 0 JIABRO Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccccc2)c1 ZINC000409060536 570113853 /nfs/dbraw/zinc/11/38/53/570113853.db2.gz XCAQAIFGSBDVJR-VTPLCQIWSA-O 1 0 453.349 4.318 40 0 JIABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409060545 570114009 /nfs/dbraw/zinc/11/40/09/570114009.db2.gz UIZJULOWWIFGGW-SEKQKOPYSA-O 1 0 462.957 4.063 40 0 JIABRO Cc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409061158 570114359 /nfs/dbraw/zinc/11/43/59/570114359.db2.gz WIEKXXFGKZCFSY-VTPLCQIWSA-O 1 0 453.349 4.318 40 0 JIABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409061454 570114457 /nfs/dbraw/zinc/11/44/57/570114457.db2.gz ZYJVWEPIXRPCTO-VTPLCQIWSA-O 1 0 469.348 4.018 40 0 JIABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409061858 570114682 /nfs/dbraw/zinc/11/46/82/570114682.db2.gz JHJSPJNTBJQKOX-JFQOFFPWSA-O 1 0 483.375 4.408 40 0 JIABRO CN(C)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409062026 570114684 /nfs/dbraw/zinc/11/46/84/570114684.db2.gz LZDXKLICKVSELU-XZOQPEGZSA-O 1 0 482.391 4.076 40 0 JIABRO COCCOc1cc(C[N@H+](CCOC)C[C@@H](O)Cn2c3ccccc3c3ccccc32)ccc1OC ZINC000257222017 570114759 /nfs/dbraw/zinc/11/47/59/570114759.db2.gz DROFEBGLNNSBJV-HSZRJFAPSA-N 1 0 492.616 4.338 40 0 JIABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409069249 570117596 /nfs/dbraw/zinc/11/75/96/570117596.db2.gz MFHZGIVJVXTQSA-DQEYMECFSA-O 1 0 476.000 4.202 40 0 JIABRO COc1ccc(F)cc1-c1ccc(CC2(C(=O)N3CCC([NH+](C)C)CC3)CCOCC2)cc1 ZINC000257233472 570118036 /nfs/dbraw/zinc/11/80/36/570118036.db2.gz GPKMLYFWGSFGQU-UHFFFAOYSA-N 1 0 454.586 4.393 40 0 JIABRO Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCCN2C(=O)CCC[NH+]2CCCCCC2)n1 ZINC000257237905 570119459 /nfs/dbraw/zinc/11/94/59/570119459.db2.gz HITGGOURVBFTTK-HSZRJFAPSA-N 1 0 479.625 4.386 40 0 JIABRO CNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)c3ccc(C[NH+]4CCCC4)cc3)ccc2c1N ZINC000257238429 570119608 /nfs/dbraw/zinc/11/96/08/570119608.db2.gz HKZBNGNNALIKLV-NRFANRHFSA-N 1 0 477.634 4.201 40 0 JIABRO COc1ccc(NC(C)=O)cc1CNC(=O)C[N@H+]1C[C@@H]2[C@@H](Cc3ccc(Cl)cc3)CC[C@@H]2C1 ZINC000257238272 570119647 /nfs/dbraw/zinc/11/96/47/570119647.db2.gz HKGCLJAEWWFVLA-YOSAUDMPSA-N 1 0 470.013 4.124 40 0 JIABRO CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CCN2Cc2cccc(-c3ccccc3OC)c2)c1 ZINC000257252391 570123858 /nfs/dbraw/zinc/12/38/58/570123858.db2.gz JUQQQDDIKFNRRJ-SANMLTNESA-N 1 0 457.574 4.127 40 0 JIABRO CC(C)(C)OC(=O)N1C[C@@H](O)[C@H]([N@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2F)C1 ZINC000257271623 570130220 /nfs/dbraw/zinc/13/02/20/570130220.db2.gz MZBZOXSTYJSXLE-DNQXCXABSA-N 1 0 453.558 4.332 40 0 JIABRO Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CN1CC[NH2+]C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000257276364 570131540 /nfs/dbraw/zinc/13/15/40/570131540.db2.gz NTJLFGKLXPWPNL-QFIPXVFZSA-N 1 0 471.527 4.152 40 0 JIABRO CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@H]2CCCCN2C(=O)CCC[NH+]2CCCCCC2)n1 ZINC000257278147 570132224 /nfs/dbraw/zinc/13/22/24/570132224.db2.gz OBAAFDPLEBMCBT-XMMPIXPASA-N 1 0 492.668 4.018 40 0 JIABRO C[N@@H+]1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257302923 570139363 /nfs/dbraw/zinc/13/93/63/570139363.db2.gz SFACLBQSYTYCCZ-HXUWFJFHSA-N 1 0 453.546 4.064 40 0 JIABRO Cc1nc2cc(NC(=O)C[N@@H+]3CCC[C@@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)ccc2[nH]1 ZINC000257316465 570143478 /nfs/dbraw/zinc/14/34/78/570143478.db2.gz VFSRMLICQWBIFJ-DEOSSOPVSA-N 1 0 467.957 4.345 40 0 JIABRO COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCC3CC[NH+](C)CC3)CCOCC2)cc1 ZINC000257343682 570151372 /nfs/dbraw/zinc/15/13/72/570151372.db2.gz ZTZWPJRJSJFSTD-UHFFFAOYSA-N 1 0 454.586 4.299 40 0 JIABRO COc1ccc(Cl)cc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC[NH+](C)C)n1 ZINC000329062300 570183395 /nfs/dbraw/zinc/18/33/95/570183395.db2.gz WWLTVABNTVYWPK-UHFFFAOYSA-N 1 0 481.906 4.265 40 0 JIABRO COCCN1CC[NH+](C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccc(OC)cc4)o3)C[C@H]2C(C)C)CC1 ZINC000030883326 291524211 /nfs/dbraw/zinc/52/42/11/291524211.db2.gz MYVFZKLIBIYXPG-GNKBHMEESA-N 1 0 482.669 4.406 40 0 biogenic,in-vitro JIABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000001375416 194109737 /nfs/dbraw/zinc/10/97/37/194109737.db2.gz PHDDVFPZHUJMIQ-FCHUYYIVSA-N 1 0 466.630 4.409 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1F ZINC000012709127 195094121 /nfs/dbraw/zinc/09/41/21/195094121.db2.gz AHAWTTYRZDQRDU-UHFFFAOYSA-N 1 0 484.572 4.450 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000006193223 520621972 /nfs/dbraw/zinc/62/19/72/520621972.db2.gz QNWQQELIEYTUCT-UHFFFAOYSA-N 1 0 450.652 4.445 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)NCCc1ccccc1 ZINC000006193326 520646883 /nfs/dbraw/zinc/64/68/83/520646883.db2.gz USQAOXWFNJDFBV-UHFFFAOYSA-N 1 0 464.679 4.406 40 0 JIABRO COc1ccc(CC[NH2+]Cc2cc3c([nH]c2=O)n(-c2ccccc2)nc3C(C)(C)C)cc1OC ZINC000013564673 523975295 /nfs/dbraw/zinc/97/52/95/523975295.db2.gz CJDLUABYYFDGEM-UHFFFAOYSA-N 1 0 460.578 4.361 40 0 JIABRO CS(=O)(=O)N(CCCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)c1cc(Cl)ccc1Cl ZINC000044872200 525153679 /nfs/dbraw/zinc/15/36/79/525153679.db2.gz AKEHDTSLGPSPBC-UHFFFAOYSA-N 1 0 498.476 4.452 40 0 JIABRO CSc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1C(=O)N1CCCCC1 ZINC000044872626 526054125 /nfs/dbraw/zinc/05/41/25/526054125.db2.gz RUGBCRKWRLICQF-UHFFFAOYSA-N 1 0 487.691 4.109 40 0 JIABRO [NH3+]CCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 ZINC000077292649 527174541 /nfs/dbraw/zinc/17/45/41/527174541.db2.gz LVNZXNJCCZJIME-UHFFFAOYSA-N 1 0 491.569 4.081 40 0 in-vitro JIABRO O=C(NCCC[NH+]1CCCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000013672902 527665730 /nfs/dbraw/zinc/66/57/30/527665730.db2.gz ZGDOMXJWFQGHNM-SANMLTNESA-N 1 0 451.636 4.457 40 0 JIABRO O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000000999584 553898542 /nfs/dbraw/zinc/89/85/42/553898542.db2.gz GPLHYXPUZDDDEK-JYJNAYRXSA-N 1 0 453.896 4.117 40 0 JIABRO Cn1c2nc(Nc3ccc(OCC[NH3+])cc3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O ZINC000003815499 554470949 /nfs/dbraw/zinc/47/09/49/554470949.db2.gz MAXZESONWXTISA-UHFFFAOYSA-N 1 0 456.333 4.383 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000006078302 554503187 /nfs/dbraw/zinc/50/31/87/554503187.db2.gz ALSJCCVRSINQHG-UHFFFAOYSA-N 1 0 498.649 4.095 40 0 JIABRO Cc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)NCCC[NH+](C)C)cc1 ZINC000006406881 554533876 /nfs/dbraw/zinc/53/38/76/554533876.db2.gz NXEVMNIKALKWBF-UHFFFAOYSA-N 1 0 450.652 4.282 40 0 JIABRO C[NH+](C)CCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccncc1 ZINC000006878657 554560220 /nfs/dbraw/zinc/56/02/20/554560220.db2.gz GVIWGEWORNDFMV-UHFFFAOYSA-N 1 0 464.517 4.041 40 0 JIABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 ZINC000009062907 554880435 /nfs/dbraw/zinc/88/04/35/554880435.db2.gz VHGVJKWESAQNFJ-UHFFFAOYSA-N 1 0 455.624 4.020 40 0 JIABRO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1 ZINC000009063345 554881043 /nfs/dbraw/zinc/88/10/43/554881043.db2.gz IHFRAICMSIMSMA-UHFFFAOYSA-N 1 0 464.031 4.221 40 0 JIABRO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494801 555406468 /nfs/dbraw/zinc/40/64/68/555406468.db2.gz IWJLDTQCCHBPES-AHWVRZQESA-N 1 0 486.620 4.464 40 0 JIABRO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000013500593 555441829 /nfs/dbraw/zinc/44/18/29/555441829.db2.gz AOKSMOHJHAEEEE-ZCYQVOJMSA-N 1 0 478.641 4.452 40 0 JIABRO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCC(C)CC3)ccc2C)c1 ZINC000010112524 555625674 /nfs/dbraw/zinc/62/56/74/555625674.db2.gz CLYDCPSASOELBB-UHFFFAOYSA-N 1 0 457.640 4.264 40 0 JIABRO CC[NH+](CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1 ZINC000020107890 555642220 /nfs/dbraw/zinc/64/22/20/555642220.db2.gz ROQKMTJELMSDFA-UHFFFAOYSA-N 1 0 457.640 4.017 40 0 JIABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1F ZINC000022107832 555874664 /nfs/dbraw/zinc/87/46/64/555874664.db2.gz OYQGIAONSPAHGD-UHFFFAOYSA-N 1 0 465.554 4.271 40 0 JIABRO O=C1[C@@H]2[C@H]3CCC[N@@H+]3[C@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000012376443 555964116 /nfs/dbraw/zinc/96/41/16/555964116.db2.gz GHNGAUZSLLTQRK-DOUCHOMGSA-N 1 0 497.982 4.366 40 0 JIABRO CCOc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929155 555981165 /nfs/dbraw/zinc/98/11/65/555981165.db2.gz XSUQSPYCRAIBMP-AREMUKBSSA-N 1 0 460.626 4.160 40 0 JIABRO Fc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929275 555981288 /nfs/dbraw/zinc/98/12/88/555981288.db2.gz AVMLMGLJXXGGEX-DEOSSOPVSA-N 1 0 452.553 4.039 40 0 JIABRO Clc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929774 555982375 /nfs/dbraw/zinc/98/23/75/555982375.db2.gz AIKBCCDJUQLJKQ-QFIPXVFZSA-N 1 0 457.047 4.476 40 0 JIABRO CCOc1cc(CNCC[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000023471897 556073791 /nfs/dbraw/zinc/07/37/91/556073791.db2.gz MYZZLOZYKBCCNN-HNNXBMFYSA-N 1 0 471.823 4.140 40 0 JIABRO CC[NH+](CC)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 ZINC000030753889 556372244 /nfs/dbraw/zinc/37/22/44/556372244.db2.gz UJEOVBGOBMLSJD-DEOSSOPVSA-N 1 0 471.667 4.142 40 0 JIABRO CC(=O)N1CC[NH+](C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccccc4F)o3)C[C@H]2C(C)C)CC1 ZINC000030883375 556386986 /nfs/dbraw/zinc/38/69/86/556386986.db2.gz XJPRCUWZXRDWKK-FUDKSRODSA-N 1 0 454.590 4.437 40 0 biogenic,in-vitro JIABRO COc1ccc(CNC(=O)[C@@H]2CCC[C@@H]([NH2+]Cc3ccc(C(F)(F)F)cc3)CN(C)C(=O)C2)cc1 ZINC000096113449 560061346 /nfs/dbraw/zinc/06/13/46/560061346.db2.gz IYXZFQDWGWNTKQ-IFMALSPDSA-N 1 0 491.554 4.137 40 0 biogenic,in-vitro JIABRO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000008582775 562939956 /nfs/dbraw/zinc/93/99/56/562939956.db2.gz JDCGBNCPEVJAOY-XMMPIXPASA-N 1 0 476.581 4.451 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCC[N@@H+]3CC)C(=O)NCc3ccccc3)cc2c1 ZINC000008586248 562940889 /nfs/dbraw/zinc/94/08/89/562940889.db2.gz SQNYOHXXSNGYKZ-HSZRJFAPSA-N 1 0 462.594 4.123 40 0 JIABRO C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)c2cccc3c(Br)cccc23)CC1 ZINC000033850762 569636305 /nfs/dbraw/zinc/63/63/05/569636305.db2.gz VNJFOKWCLNZWKN-UHFFFAOYSA-N 1 0 483.435 4.481 40 0 JIABRO O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Cl)c1)[C@H]1CCC[N@@H+]1[C@]21c2ccccc2N(Cc2ccccc2)C1=O ZINC000100183839 569754883 /nfs/dbraw/zinc/75/48/83/569754883.db2.gz FLEJDNAIIQAFEC-GBXYDCMPSA-N 1 0 497.982 4.366 40 0 JIABRO O=C1Nc2ccc(Cl)cc2[C@]12[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@H]1CCCN12 ZINC000101343815 569793684 /nfs/dbraw/zinc/79/36/84/569793684.db2.gz KTAILKMMKASGQV-XNGFIGEISA-N 1 0 476.747 4.078 40 0 JIABRO O=C1Nc2ccc(Cl)cc2[C@@]12[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@H]1CCCN12 ZINC000101343813 569793724 /nfs/dbraw/zinc/79/37/24/569793724.db2.gz KTAILKMMKASGQV-YDGKCNFYSA-N 1 0 476.747 4.078 40 0 JIABRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)C1 ZINC000038752841 569806372 /nfs/dbraw/zinc/80/63/72/569806372.db2.gz MVHIIRDQRXWEMV-QZTJIDSGSA-N 1 0 464.031 4.239 40 0 JIABRO O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039772883 569811832 /nfs/dbraw/zinc/81/18/32/569811832.db2.gz HECYDBDABJWODU-UHFFFAOYSA-N 1 0 476.042 4.365 40 0 JIABRO COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1 ZINC000039773584 569812038 /nfs/dbraw/zinc/81/20/38/569812038.db2.gz PBJUMKGTUTVZHB-UHFFFAOYSA-N 1 0 497.592 4.486 40 0 JIABRO COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)c1 ZINC000223251713 569904917 /nfs/dbraw/zinc/90/49/17/569904917.db2.gz VKBSSCITRIUWEI-PKTZIBPZSA-N 1 0 464.591 4.052 40 0 JIABRO C[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O ZINC000224528300 569947285 /nfs/dbraw/zinc/94/72/85/569947285.db2.gz MDNSMSCMDZAJFA-KRWDZBQOSA-N 1 0 498.476 4.450 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)c2ccc(F)cc2)cc1 ZINC000224597506 569949989 /nfs/dbraw/zinc/94/99/89/569949989.db2.gz IFHIHCMZVWMKTD-UHFFFAOYSA-N 1 0 495.620 4.242 40 0 JIABRO CN(c1ccc(C(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1)S(=O)(=O)c1ccccc1 ZINC000224602235 569950199 /nfs/dbraw/zinc/95/01/99/569950199.db2.gz SVBBIUHZSXWRNC-UHFFFAOYSA-N 1 0 463.603 4.038 40 0 JIABRO O=c1sc2cc(S(=O)(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2n1Cc1ccccc1 ZINC000224641880 569951878 /nfs/dbraw/zinc/95/18/78/569951878.db2.gz NAJSLMYOOYLUJU-UHFFFAOYSA-N 1 0 493.654 4.186 40 0 JIABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000224666439 569952813 /nfs/dbraw/zinc/95/28/13/569952813.db2.gz SDCXAEHKBSUSIO-UHFFFAOYSA-N 1 0 490.069 4.431 40 0 JIABRO Cc1ccc(Cl)cc1N(CCCC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)S(C)(=O)=O ZINC000224667202 569952899 /nfs/dbraw/zinc/95/28/99/569952899.db2.gz JCBBTBWSZDZHSF-UHFFFAOYSA-N 1 0 492.085 4.497 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)c2ccccc2)cc1 ZINC000224762003 569956507 /nfs/dbraw/zinc/95/65/07/569956507.db2.gz IHPXNAKXYPSOHX-UHFFFAOYSA-N 1 0 477.630 4.103 40 0 JIABRO O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1C[NH+]1CCCC1 ZINC000224769330 569956821 /nfs/dbraw/zinc/95/68/21/569956821.db2.gz CWMJXTNAZDDUBF-UHFFFAOYSA-N 1 0 498.048 4.448 40 0 JIABRO Cc1cccc(N(Cc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)cc2)S(C)(=O)=O)c1 ZINC000224776964 569957098 /nfs/dbraw/zinc/95/70/98/569957098.db2.gz ZNRSHEUAGFHMRH-UHFFFAOYSA-N 1 0 491.657 4.487 40 0 JIABRO COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)c(OC)c1 ZINC000224798129 569958086 /nfs/dbraw/zinc/95/80/86/569958086.db2.gz CLNVLGAQBUFJKG-ZEQRLZLVSA-N 1 0 457.559 4.462 40 0 JIABRO Cc1cccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCCC2)S(=O)(=O)c2ccccc2)c1 ZINC000224808369 569958492 /nfs/dbraw/zinc/95/84/92/569958492.db2.gz WLMQXCXSKQUZEA-UHFFFAOYSA-N 1 0 491.657 4.493 40 0 JIABRO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224826951 569959377 /nfs/dbraw/zinc/95/93/77/569959377.db2.gz WUJKPWGGKYMDDD-UHFFFAOYSA-N 1 0 499.677 4.176 40 0 JIABRO CS(=O)(=O)N(CCCC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1ccc(Cl)cc1 ZINC000224841252 569959911 /nfs/dbraw/zinc/95/99/11/569959911.db2.gz ZKMKOQNPBGRDJC-UHFFFAOYSA-N 1 0 478.058 4.189 40 0 JIABRO C[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O ZINC000224843526 569959990 /nfs/dbraw/zinc/95/99/90/569959990.db2.gz CPCHSIFKOBZPGD-KRWDZBQOSA-N 1 0 498.476 4.450 40 0 JIABRO Cc1ccc(N([C@@H](C)C(=O)NCc2ccccc2C[NH+]2CCCCC2)S(C)(=O)=O)cc1Cl ZINC000224843885 569959994 /nfs/dbraw/zinc/95/99/94/569959994.db2.gz UVVBGLRTAYKAQE-IBGZPJMESA-N 1 0 478.058 4.105 40 0 JIABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1 ZINC000242498491 570053836 /nfs/dbraw/zinc/05/38/36/570053836.db2.gz HIAINZJTIBWGDO-DBXWQHBBSA-N 1 0 471.406 4.155 40 0 JIABRO COc1ccc([C@H]2C[N@H+](C)[C@@H]3CCN(C(=O)c4ccnc(Cc5ccccc5OC)c4)C[C@@H]32)cc1 ZINC000257201167 570108059 /nfs/dbraw/zinc/10/80/59/570108059.db2.gz AGOYFHVMKUIIOW-ZONZVBGPSA-N 1 0 471.601 4.250 40 0 JIABRO CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN2C(=O)c2ccc(-c3ccc(N)nc3)nc2)n1 ZINC000257207080 570110021 /nfs/dbraw/zinc/11/00/21/570110021.db2.gz BGGDAXRLRRSTKK-QHCPKHFHSA-N 1 0 465.561 4.226 40 0 JIABRO CC1CC[NH+](CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCCCC3)C2)CC1 ZINC000257207452 570110183 /nfs/dbraw/zinc/11/01/83/570110183.db2.gz BHUMJVINJLPXRP-URXFXBBRSA-N 1 0 476.061 4.070 40 0 JIABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409055101 570111352 /nfs/dbraw/zinc/11/13/52/570111352.db2.gz JUDIJXJSLCPUSF-CCFRHWNESA-O 1 0 462.957 4.063 40 0 JIABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409056379 570111956 /nfs/dbraw/zinc/11/19/56/570111956.db2.gz QXUQATNOTZHOCD-MHJDAMONSA-O 1 0 476.984 4.488 40 0 JIABRO COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409056834 570112116 /nfs/dbraw/zinc/11/21/16/570112116.db2.gz JCNFRBYQNFSNQB-MFWXTLQRSA-O 1 0 487.338 4.157 40 0 JIABRO O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@H](Cc2cccc3ncccc23)C1 ZINC000257213985 570112162 /nfs/dbraw/zinc/11/21/62/570112162.db2.gz CJYODWUTAXXCMV-JOCHJYFZSA-N 1 0 459.590 4.041 40 0 JIABRO Cc1ccccc1/C=[N+]1\NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000409060321 570113808 /nfs/dbraw/zinc/11/38/08/570113808.db2.gz PUAMUUVCVRRRSG-NGTVUAHZSA-O 1 0 453.349 4.318 40 0 JIABRO Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000409061002 570114237 /nfs/dbraw/zinc/11/42/37/570114237.db2.gz BHNTUUWCMJQYDA-MYPDDRRYSA-O 1 0 453.349 4.318 40 0 JIABRO COc1ccc(F)cc1-c1ccc(C[C@@]2(C(=O)NCCCCn3ccnc3)CCCO2)cc1 ZINC000257235018 570118557 /nfs/dbraw/zinc/11/85/57/570118557.db2.gz GWAUHWXLDIJBPE-AREMUKBSSA-N 1 0 451.542 4.386 40 0 JIABRO COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCCCCn3ccnc3)CCCO2)cc1 ZINC000257235019 570118601 /nfs/dbraw/zinc/11/86/01/570118601.db2.gz GWAUHWXLDIJBPE-SANMLTNESA-N 1 0 451.542 4.386 40 0 JIABRO CCc1nccn1CCCOc1cc(C[NH+]2CCC(O)(COc3ccc(F)cc3)CC2)ccc1OC ZINC000257239058 570119891 /nfs/dbraw/zinc/11/98/91/570119891.db2.gz HNTPLHZVVATSFW-UHFFFAOYSA-N 1 0 497.611 4.468 40 0 JIABRO Cc1nccn1Cc1ccccc1C(=O)N1CC[N@@H+](C)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257259080 570125952 /nfs/dbraw/zinc/12/59/52/570125952.db2.gz KWTITHZNCBROID-QFIPXVFZSA-N 1 0 453.590 4.035 40 0 JIABRO Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CN1CC[NH2+]C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000257276363 570131415 /nfs/dbraw/zinc/13/14/15/570131415.db2.gz NTJLFGKLXPWPNL-JOCHJYFZSA-N 1 0 471.527 4.152 40 0 JIABRO CC1CC[NH+](CC(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)CC1 ZINC000257285585 570134336 /nfs/dbraw/zinc/13/43/36/570134336.db2.gz PHWKLJCJOPMNAR-MHZLTWQESA-N 1 0 490.088 4.462 40 0 JIABRO Cc1cc(OC[C@@]2(O)CCC[N@H+](Cc3ccc(OCCN4CCOCC4)cc3)C2)cc(C)c1Cl ZINC000257289347 570135407 /nfs/dbraw/zinc/13/54/07/570135407.db2.gz PYFXHMKSUZJHTH-HHHXNRCGSA-N 1 0 489.056 4.074 40 0 JIABRO CC(=O)N1CCN(Cc2cccc(OC[C@H]3CCCO3)c2)[C@@H](c2ccc(OC(C)C)cc2)C1 ZINC000257301201 570138759 /nfs/dbraw/zinc/13/87/59/570138759.db2.gz RXJWSQVQSLAAET-KAYWLYCHSA-N 1 0 452.595 4.437 40 0 JIABRO Cc1ccc(Oc2ncccc2C(=O)N2CC[N@@H+](C)C[C@@H](Cc3cccc4cccnc43)C2)cn1 ZINC000257313198 570142449 /nfs/dbraw/zinc/14/24/49/570142449.db2.gz URJMIVLZHZLCRK-OAQYLSRUSA-N 1 0 467.573 4.372 40 0 JIABRO Cc1ccc(Oc2ncccc2C(=O)N2CC[N@@H+](C)C[C@@H](Cc3cnc4ccccc4c3)C2)cn1 ZINC000257325853 570146300 /nfs/dbraw/zinc/14/63/00/570146300.db2.gz WUSVCIRXQSILGF-JOCHJYFZSA-N 1 0 467.573 4.372 40 0 JIABRO O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2ccc3cnccc3c2)CC1 ZINC000257329198 570147197 /nfs/dbraw/zinc/14/71/97/570147197.db2.gz XIWVETQAHLIKOJ-QHCPKHFHSA-N 1 0 473.617 4.431 40 0 JIABRO COc1ccc(Oc2cc(C)nc([C@@H]3CCN(C(=O)c4ccccc4Cn4ccnc4)C3)n2)cc1 ZINC000257330059 570147527 /nfs/dbraw/zinc/14/75/27/570147527.db2.gz XMPPPRLAHLPCOK-OAQYLSRUSA-N 1 0 469.545 4.460 40 0 JIABRO COc1ccc(-c2cnc(N(C)C)nc2[C@@H]2CCCCN2Cc2ccnc(N3CCCC3)n2)cc1 ZINC000257330869 570147832 /nfs/dbraw/zinc/14/78/32/570147832.db2.gz XQJDKCCLRKNNST-DEOSSOPVSA-N 1 0 473.625 4.336 40 0 JIABRO Cc1nc2cc(NC(=O)C[N@@H+]3CCC[C@@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)ccc2n1C ZINC000257344047 570151518 /nfs/dbraw/zinc/15/15/18/570151518.db2.gz ZVNRKAXECYRRDL-VWLOTQADSA-N 1 0 481.984 4.355 40 0 JIABRO CC1=C[C@@H](C[NH+]2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1 ZINC000030882959 291521467 /nfs/dbraw/zinc/52/14/67/291521467.db2.gz XILTUSSPYZQMLW-HJOGWXRNSA-N 1 0 473.625 4.141 40 0 biogenic,in-vitro JIABRO Cc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]CCN4CCOCC4)C=C3C)o2)cc1 ZINC000030883068 291521860 /nfs/dbraw/zinc/52/18/60/291521860.db2.gz LOABNAOCKSARSU-SDHOMARFSA-N 1 0 452.643 4.364 40 0 biogenic,in-vitro JIABRO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1 ZINC000001926030 194155698 /nfs/dbraw/zinc/15/56/98/194155698.db2.gz CEIJKNZASAPSRR-UHFFFAOYSA-N 1 0 487.350 4.306 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC ZINC000006078287 194411968 /nfs/dbraw/zinc/41/19/68/194411968.db2.gz FQHTUUSAIAIITJ-UHFFFAOYSA-N 1 0 494.661 4.472 40 0 JIABRO CC[NH+]1CCN(c2ccc(NCc3cc4c(ccc(OC)c4Br)[nH]c3=O)cc2)CC1 ZINC000057719615 195358358 /nfs/dbraw/zinc/35/83/58/195358358.db2.gz UNYPARYOYCIJBR-UHFFFAOYSA-N 1 0 471.399 4.053 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1ccccc1 ZINC000006078181 520596924 /nfs/dbraw/zinc/59/69/24/520596924.db2.gz KEUZZAZIJXDCKC-UHFFFAOYSA-N 1 0 482.650 4.476 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)NCc1ccccc1 ZINC000006193265 520643411 /nfs/dbraw/zinc/64/34/11/520643411.db2.gz XAAWYLPSRRUKGY-UHFFFAOYSA-N 1 0 450.652 4.363 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC ZINC000006078274 520643563 /nfs/dbraw/zinc/64/35/63/520643563.db2.gz KMWQSOBSZZSZMP-UHFFFAOYSA-N 1 0 494.661 4.472 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000006078386 520646685 /nfs/dbraw/zinc/64/66/85/520646685.db2.gz PAXYRZOUCUNEKL-UHFFFAOYSA-N 1 0 452.624 4.386 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)NCc1ccccc1 ZINC000006193299 520647021 /nfs/dbraw/zinc/64/70/21/520647021.db2.gz WNUJEDKJPUOUSI-UHFFFAOYSA-N 1 0 450.652 4.363 40 0 JIABRO CCC[C@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499499 521196155 /nfs/dbraw/zinc/19/61/55/521196155.db2.gz FDPXDOFONXNJIV-XMMPIXPASA-N 1 0 494.640 4.371 40 0 JIABRO CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006197773 524057854 /nfs/dbraw/zinc/05/78/54/524057854.db2.gz VAFBEIAHUDYJHH-UHFFFAOYSA-N 1 0 454.615 4.058 40 0 JIABRO C[C@@H](C(=O)NCCC[NH+]1CCCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000013646928 524183079 /nfs/dbraw/zinc/18/30/79/524183079.db2.gz NPPZESPZWOESON-NRFANRHFSA-N 1 0 473.639 4.016 40 0 JIABRO Cc1ccc(Cl)cc1N(CC(=O)NCCC[NH+]1CCCCCC1)S(=O)(=O)c1ccccc1 ZINC000013670117 524729770 /nfs/dbraw/zinc/72/97/70/524729770.db2.gz ZOERXJBPFNQWEG-UHFFFAOYSA-N 1 0 478.058 4.226 40 0 JIABRO Cc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000044857261 524892170 /nfs/dbraw/zinc/89/21/70/524892170.db2.gz LRLJJXIZCXXKCU-UHFFFAOYSA-N 1 0 491.657 4.411 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2cccc(C)c2C)cc1 ZINC000013671229 525503006 /nfs/dbraw/zinc/50/30/06/525503006.db2.gz KSALRSHIEJDNCJ-UHFFFAOYSA-N 1 0 471.667 4.189 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c2ccccc2)cc1 ZINC000044873593 525506212 /nfs/dbraw/zinc/50/62/12/525506212.db2.gz VNQBPYKAQWEERO-UHFFFAOYSA-N 1 0 491.657 4.493 40 0 JIABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000023697362 526656006 /nfs/dbraw/zinc/65/60/06/526656006.db2.gz AYQBABVDTHZCBI-QFIPXVFZSA-N 1 0 490.069 4.043 40 0 JIABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CSc2ccccc2)on1)N1CCN(c2ccccc2)CC1 ZINC000012481983 527125135 /nfs/dbraw/zinc/12/51/35/527125135.db2.gz NBLPSERGUHFKOJ-GOTSBHOMSA-N 1 0 490.673 4.474 40 0 biogenic,in-vitro JIABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000006078310 554503077 /nfs/dbraw/zinc/50/30/77/554503077.db2.gz MWUAUAOHHNZORL-UHFFFAOYSA-N 1 0 498.649 4.095 40 0 JIABRO CCOc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 ZINC000006089906 554504088 /nfs/dbraw/zinc/50/40/88/554504088.db2.gz JQXCDULMPLYEOX-UHFFFAOYSA-N 1 0 468.623 4.086 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NCc1ccccc1 ZINC000006193032 554517065 /nfs/dbraw/zinc/51/70/65/554517065.db2.gz IQLMWJIAIVZBKP-UHFFFAOYSA-N 1 0 466.651 4.145 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)NCc3ccccc3)cc2c1 ZINC000006193364 554517392 /nfs/dbraw/zinc/51/73/92/554517392.db2.gz HOWXVNIDQUYUGK-UHFFFAOYSA-N 1 0 466.651 4.145 40 0 JIABRO COc1ccc(OC)c(-c2csc(N(CCC[NH+](C)C)C(=O)COc3ccccc3)n2)c1 ZINC000006878627 554560217 /nfs/dbraw/zinc/56/02/17/554560217.db2.gz AHEALYLVNGZGRX-UHFFFAOYSA-N 1 0 455.580 4.191 40 0 JIABRO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013498918 555426035 /nfs/dbraw/zinc/42/60/35/555426035.db2.gz LWQXWMWDEPZIHI-RUZDIDTESA-N 1 0 494.640 4.227 40 0 JIABRO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500105 555436495 /nfs/dbraw/zinc/43/64/95/555436495.db2.gz GGRPZQFCLBJSGP-XZOQPEGZSA-N 1 0 464.614 4.288 40 0 JIABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000013500635 555442232 /nfs/dbraw/zinc/44/22/32/555442232.db2.gz IAHAHKQNCYDOBU-UPVQGACJSA-N 1 0 464.614 4.144 40 0 JIABRO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501166 555448165 /nfs/dbraw/zinc/44/81/65/555448165.db2.gz MTRVWGBLCDBVGB-LADGPHEKSA-N 1 0 464.614 4.288 40 0 JIABRO Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCC[NH+](C)C)cc1)S(=O)(=O)c1ccccc1 ZINC000010111599 555622831 /nfs/dbraw/zinc/62/28/31/555622831.db2.gz SEWAZFOELIAMKS-UHFFFAOYSA-N 1 0 486.037 4.335 40 0 JIABRO Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CC[NH+](C4CCCCC4)CC3)cc12 ZINC000020079485 555628894 /nfs/dbraw/zinc/62/88/94/555628894.db2.gz WLWDVMJDJOAVKL-AREMUKBSSA-N 1 0 489.668 4.286 40 0 JIABRO COc1cc(C[N@@H+]2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc(OC)c1OC ZINC000020228312 555718597 /nfs/dbraw/zinc/71/85/97/555718597.db2.gz GPZAGPUOXJFEME-XMMPIXPASA-N 1 0 466.622 4.406 40 0 JIABRO CCOC(=O)c1ccc(-c2ccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)o2)cc1 ZINC000022108358 555875302 /nfs/dbraw/zinc/87/53/02/555875302.db2.gz ZFIQROPDQQGQNG-UHFFFAOYSA-N 1 0 463.563 4.371 40 0 JIABRO COc1cc(C[NH2+]CCCSc2nnnn2C)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000022109399 555876191 /nfs/dbraw/zinc/87/61/91/555876191.db2.gz YKSVEELBUNIBTF-UHFFFAOYSA-N 1 0 468.410 4.377 40 0 JIABRO COc1cc(C[NH2+]CCCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022109317 555876227 /nfs/dbraw/zinc/87/62/27/555876227.db2.gz IFZJBSBQSGOJOB-UHFFFAOYSA-N 1 0 468.410 4.377 40 0 JIABRO CC[NH+](CC)Cc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)cc1 ZINC000022529325 555931165 /nfs/dbraw/zinc/93/11/65/555931165.db2.gz JAHRHGCBUOUNEG-UHFFFAOYSA-N 1 0 450.402 4.426 40 0 JIABRO COc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCC(N)=O ZINC000016576119 556144890 /nfs/dbraw/zinc/14/48/90/556144890.db2.gz USGFACOZHHYGGR-ZHHULCEESA-N 1 0 451.405 4.016 40 0 JIABRO CCOc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCC(N)=O ZINC000016688323 556152095 /nfs/dbraw/zinc/15/20/95/556152095.db2.gz HIQBNPHQWKSKED-NSDYXAQKSA-N 1 0 465.432 4.406 40 0 JIABRO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063853 556261121 /nfs/dbraw/zinc/26/11/21/556261121.db2.gz LQHDKOXUVPPQMJ-UPVQGACJSA-N 1 0 464.614 4.288 40 0 JIABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1OC ZINC000008582624 562939819 /nfs/dbraw/zinc/93/98/19/562939819.db2.gz XTQIGSRWVUVVCN-UHFFFAOYSA-N 1 0 480.565 4.031 40 0 JIABRO CN(C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1)c1ccccc1 ZINC000008635716 569592419 /nfs/dbraw/zinc/59/24/19/569592419.db2.gz RVCYOAZGVIBKIT-STWLZBDKSA-N 1 0 460.651 4.006 40 0 biogenic,in-vitro JIABRO CCOc1ccccc1C(=O)[C@H]1[C@H]2CCC[N@@H+]2[C@]2(c3ccccc3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000061958052 569609676 /nfs/dbraw/zinc/60/96/76/569609676.db2.gz NXEUHYNOOZVOSO-FVDHQCDJSA-N 1 0 493.563 4.100 40 0 JIABRO C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000070680751 569695702 /nfs/dbraw/zinc/69/57/02/569695702.db2.gz ACXRFOZINXTJCC-LABLHSEPSA-N 1 0 478.555 4.112 40 0 JIABRO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000039761711 569811598 /nfs/dbraw/zinc/81/15/98/569811598.db2.gz VVWHZHDIZLORNI-UHFFFAOYSA-N 1 0 467.566 4.477 40 0 JIABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000044871925 569839657 /nfs/dbraw/zinc/83/96/57/569839657.db2.gz GZINONVRGBLWTE-UHFFFAOYSA-N 1 0 490.069 4.431 40 0 JIABRO COc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1C(=O)N1CCCCCC1 ZINC000044874472 569839718 /nfs/dbraw/zinc/83/97/18/569839718.db2.gz REFDWJVWSQVGDF-UHFFFAOYSA-N 1 0 499.677 4.176 40 0 JIABRO COc1cc(OC)c2c(C)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@H]56)[C@@H]43)c(=O)oc2c1 ZINC000208193210 569874952 /nfs/dbraw/zinc/87/49/52/569874952.db2.gz IZXKWEZKZBABGE-LLOYEMPKSA-N 1 0 492.616 4.083 40 0 JIABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218664351 569883497 /nfs/dbraw/zinc/88/34/97/569883497.db2.gz HIAINZJTIBWGDO-LVCYWYKZSA-N 1 0 471.406 4.155 40 0 JIABRO Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCC[NH+]3CCCCCC3)cc2)S(C)(=O)=O)c1 ZINC000223055318 569897930 /nfs/dbraw/zinc/89/79/30/569897930.db2.gz QFQJXHIIBGRUTL-UHFFFAOYSA-N 1 0 471.667 4.266 40 0 JIABRO Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000223219970 569903882 /nfs/dbraw/zinc/90/38/82/569903882.db2.gz SAOSSGSLINLCRF-BWAHOGKJSA-N 1 0 459.546 4.471 40 0 JIABRO COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)cc1 ZINC000223251526 569904915 /nfs/dbraw/zinc/90/49/15/569904915.db2.gz CFYQSFCIFNQVOC-XZOQPEGZSA-N 1 0 464.591 4.052 40 0 JIABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000223379214 569909327 /nfs/dbraw/zinc/90/93/27/569909327.db2.gz VLGZOYBWDHNYIN-KAYWLYCHSA-N 1 0 489.689 4.395 40 0 JIABRO COc1ccc(Nc2cc(NCCNC(=O)Nc3cc(Cl)ccc3OC)nc(C)[nH+]2)cc1 ZINC000224139214 569934263 /nfs/dbraw/zinc/93/42/63/569934263.db2.gz IYJZHTUYSWHJDL-UHFFFAOYSA-N 1 0 456.934 4.433 40 0 JIABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224160979 569934955 /nfs/dbraw/zinc/93/49/55/569934955.db2.gz AAEGLDNFYOOZTE-FTJBHMTQSA-N 1 0 475.662 4.399 40 0 JIABRO CCc1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000224602970 569950229 /nfs/dbraw/zinc/95/02/29/569950229.db2.gz BLPHJVYTRBBVDJ-UHFFFAOYSA-N 1 0 491.657 4.357 40 0 JIABRO Cc1c(Cl)cccc1N(CCCC(=O)NCc1cccc(C[NH+]2CCCC2)c1)S(C)(=O)=O ZINC000224633607 569951683 /nfs/dbraw/zinc/95/16/83/569951683.db2.gz WPGKCWDKTKVRJU-UHFFFAOYSA-N 1 0 478.058 4.107 40 0 JIABRO O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224809890 569958551 /nfs/dbraw/zinc/95/85/51/569958551.db2.gz OQEZQCMOJGABAL-UHFFFAOYSA-N 1 0 495.620 4.323 40 0 JIABRO CN(c1ccccc1C(=O)NCc1ccccc1C[NH+]1CCCCC1)S(=O)(=O)c1ccccc1 ZINC000224820195 569959161 /nfs/dbraw/zinc/95/91/61/569959161.db2.gz OVVKDOBBJNTTAK-UHFFFAOYSA-N 1 0 477.630 4.428 40 0 JIABRO Cc1ccc(C)c(N(CCCC(=O)NCc2ccccc2C[NH+]2CCCCC2)S(C)(=O)=O)c1 ZINC000224827971 569959455 /nfs/dbraw/zinc/95/94/55/569959455.db2.gz KIMCTFNRICJBBA-UHFFFAOYSA-N 1 0 471.667 4.152 40 0 JIABRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O ZINC000224846088 569960120 /nfs/dbraw/zinc/96/01/20/569960120.db2.gz AKWLLHDKEAVAMP-QHCPKHFHSA-N 1 0 496.048 4.326 40 0 JIABRO O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cc[nH+]cc1)Nc1ccccc1 ZINC000225524020 570002364 /nfs/dbraw/zinc/00/23/64/570002364.db2.gz FDTFSFVMXKUKMD-DQEYMECFSA-N 1 0 468.586 4.269 40 0 JIABRO O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cc[nH+]cc1)Nc1ccc(F)cc1 ZINC000225585874 570007675 /nfs/dbraw/zinc/00/76/75/570007675.db2.gz LCBLCPKQRWJKBR-JWQCQUIFSA-N 1 0 486.576 4.408 40 0 JIABRO Cn1ccnc1COc1ccc(C[N@H+](CCCO)C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 ZINC000257203035 570108854 /nfs/dbraw/zinc/10/88/54/570108854.db2.gz AOIXWUKLDYWKSI-XMMPIXPASA-N 1 0 498.627 4.353 40 0 JIABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409056884 570112071 /nfs/dbraw/zinc/11/20/71/570112071.db2.gz FBVBQHREEWKUKS-WAUWHALJSA-O 1 0 477.382 4.082 40 0 JIABRO Cc1ccc([C@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409057491 570112424 /nfs/dbraw/zinc/11/24/24/570112424.db2.gz GQWUYUCPKBCPJY-GWLUTCJNSA-O 1 0 453.349 4.318 40 0 JIABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409058158 570112819 /nfs/dbraw/zinc/11/28/19/570112819.db2.gz IRVROUJFFXVYQS-VTPLCQIWSA-O 1 0 497.800 4.427 40 0 JIABRO Cc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 ZINC000409059924 570113668 /nfs/dbraw/zinc/11/36/68/570113668.db2.gz YVGROYGUOYIKEL-VTPLCQIWSA-O 1 0 497.800 4.427 40 0 JIABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccccc2)cc1 ZINC000409060666 570113957 /nfs/dbraw/zinc/11/39/57/570113957.db2.gz SMKACECABMCMSC-MYPDDRRYSA-O 1 0 469.348 4.018 40 0 JIABRO COc1ccc2c(c1)CN(C(=O)C[NH+]1CCC(COc3ccc(Cl)c(Cl)c3)(OC)CC1)CC2 ZINC000257221501 570114566 /nfs/dbraw/zinc/11/45/66/570114566.db2.gz DPIGILYPROVUIA-UHFFFAOYSA-N 1 0 493.431 4.447 40 0 JIABRO Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000409062067 570114833 /nfs/dbraw/zinc/11/48/33/570114833.db2.gz MTBNPLJRWPWGPD-NGTVUAHZSA-O 1 0 497.800 4.427 40 0 JIABRO O=C(C[N@H+]1CCC[C@@](O)(COc2ccc(Cl)c(Cl)c2)CC1)NCc1cccc(F)c1 ZINC000257231640 570117508 /nfs/dbraw/zinc/11/75/08/570117508.db2.gz GHPGHONJEIFUFP-QFIPXVFZSA-N 1 0 455.357 4.045 40 0 JIABRO CC(=O)N(c1ccccc1)[C@H]1COC2(C1)CC[NH+](Cc1cccc(Oc3ncccn3)c1)CC2 ZINC000257246013 570121825 /nfs/dbraw/zinc/12/18/25/570121825.db2.gz ISBKOWKZHJVJIR-XMMPIXPASA-N 1 0 458.562 4.446 40 0 JIABRO CNC(=O)C1(CC2CC[NH2+]CC2)CCN(C(=O)C2(c3c(F)cccc3Cl)CCCC2)CC1 ZINC000257274126 570130864 /nfs/dbraw/zinc/13/08/64/570130864.db2.gz NJRAABZLGTUSLU-UHFFFAOYSA-N 1 0 464.025 4.035 40 0 JIABRO CC(=O)N1CCN(Cc2cccc(OC[C@@H]3CCCO3)c2)[C@H](c2ccc(OC(C)C)cc2)C1 ZINC000257301203 570138765 /nfs/dbraw/zinc/13/87/65/570138765.db2.gz RXJWSQVQSLAAET-SVBPBHIXSA-N 1 0 452.595 4.437 40 0 JIABRO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)NCc2ccc3[nH]c(C)c(C)c3c2)cc1 ZINC000257303547 570139439 /nfs/dbraw/zinc/13/94/39/570139439.db2.gz SHQUWMMKAVYYBO-ZEZDXWPOSA-N 1 0 488.632 4.284 40 0 JIABRO CCn1cc(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c(C)n1 ZINC000257305436 570139964 /nfs/dbraw/zinc/13/99/64/570139964.db2.gz SPZFOYKGXWQKBH-AREMUKBSSA-N 1 0 489.060 4.083 40 0 JIABRO C[N@@H+]1CC[C@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4ccccc4Cl)CC3)cn2)C1 ZINC000257310114 570141440 /nfs/dbraw/zinc/14/14/40/570141440.db2.gz UDTHJZRIOKHAGB-IBGZPJMESA-N 1 0 466.973 4.015 40 0 JIABRO Cc1nc2ccccc2n1CCCC(=O)N1CCCC[C@H]1c1cc(C(=O)NC2CCCC2)[nH]n1 ZINC000257311526 570141933 /nfs/dbraw/zinc/14/19/33/570141933.db2.gz UJXSAQSBDSCIMD-DEOSSOPVSA-N 1 0 462.598 4.274 40 0 JIABRO CNC(=O)c1cccc([C@H]2C[N@H+](Cc3cccc(-c4ccccc4OC)c3)CCN2C(C)=O)c1 ZINC000257325347 570146087 /nfs/dbraw/zinc/14/60/87/570146087.db2.gz WSOPCVQTDUFOPG-AREMUKBSSA-N 1 0 457.574 4.127 40 0 JIABRO O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)N1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 ZINC000257329135 570147249 /nfs/dbraw/zinc/14/72/49/570147249.db2.gz XIQGSCZSFUJLSC-XMMPIXPASA-N 1 0 477.584 4.377 40 0 JIABRO CC(=O)N1CC[N@H+](Cc2cccc(Oc3ncccn3)c2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257333228 570148522 /nfs/dbraw/zinc/14/85/22/570148522.db2.gz YASVONYABNSKOO-QHCPKHFHSA-N 1 0 467.573 4.340 40 0 JIABRO CCN([C@@H]1CCOC2(CC[NH+](Cc3ccccc3Oc3ccccc3)CC2)C1)S(C)(=O)=O ZINC000257342474 570151089 /nfs/dbraw/zinc/15/10/89/570151089.db2.gz ZOUFQSZDMDOEGO-JOCHJYFZSA-N 1 0 458.624 4.274 40 0 JIABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[N@@H+]4CCC[C@H](C)C4)cc3)CCOCC2)cc1 ZINC000260816722 570159238 /nfs/dbraw/zinc/15/92/38/570159238.db2.gz OCDKPAPOHBHVNT-NRFANRHFSA-N 1 0 452.595 4.493 40 0 JIABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1cccc(Cl)c1 ZINC000001336029 194095241 /nfs/dbraw/zinc/09/52/41/194095241.db2.gz MOPIUCRRIJJCJH-NRFANRHFSA-N 1 0 496.995 4.471 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1F ZINC000012709077 195094050 /nfs/dbraw/zinc/09/40/50/195094050.db2.gz ULHXGVFLZIPWAG-UHFFFAOYSA-N 1 0 470.545 4.060 40 0 JIABRO CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCc2ccccn2)Cc2cn(Cc3ccncc3)c3cccc1c23 ZINC000049171645 519281858 /nfs/dbraw/zinc/28/18/58/519281858.db2.gz NESMWUPVJLALRS-DQEYMECFSA-N 1 0 453.590 4.398 40 0 biogenic,in-vitro JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000006193230 520621907 /nfs/dbraw/zinc/62/19/07/520621907.db2.gz BTARSHBROWENHY-UHFFFAOYSA-N 1 0 454.640 4.347 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000006078329 520647086 /nfs/dbraw/zinc/64/70/86/520647086.db2.gz QAPGEASOWMOGGN-UHFFFAOYSA-N 1 0 452.624 4.386 40 0 JIABRO CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006196669 521283956 /nfs/dbraw/zinc/28/39/56/521283956.db2.gz HPCFPFJOGSRYEJ-UHFFFAOYSA-N 1 0 466.651 4.064 40 0 JIABRO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000008624848 523129978 /nfs/dbraw/zinc/12/99/78/523129978.db2.gz JDCGBNCPEVJAOY-DEOSSOPVSA-N 1 0 476.581 4.451 40 0 JIABRO COc1ccc(S(=O)(=O)N(CC[NH2+]Cc2ccc(C)cc2)c2ccc(F)cc2)cc1OC ZINC000016292416 525014077 /nfs/dbraw/zinc/01/40/77/525014077.db2.gz UMFJNCYPMXMCSF-UHFFFAOYSA-N 1 0 458.555 4.136 40 0 JIABRO Cc1ccccc1N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000044873467 525218148 /nfs/dbraw/zinc/21/81/48/525218148.db2.gz DIIRGUQEBKAMFP-UHFFFAOYSA-N 1 0 491.657 4.493 40 0 JIABRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)C1 ZINC000020038785 525383592 /nfs/dbraw/zinc/38/35/92/525383592.db2.gz WPKNXPDWRKHDBL-HDICACEKSA-N 1 0 464.031 4.239 40 0 JIABRO CCOc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 ZINC000000880628 553817429 /nfs/dbraw/zinc/81/74/29/553817429.db2.gz MVQQBHODTSAWTE-UHFFFAOYSA-N 1 0 452.624 4.304 40 0 JIABRO CCOc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3cc(OCC)ccc3[nH]c2=O)cc1 ZINC000000880704 553817483 /nfs/dbraw/zinc/81/74/83/553817483.db2.gz UFITWRYJEQEYDP-UHFFFAOYSA-N 1 0 468.623 4.086 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000006078322 554503317 /nfs/dbraw/zinc/50/33/17/554503317.db2.gz AJRIVOMZWNZBJK-UHFFFAOYSA-N 1 0 452.624 4.386 40 0 JIABRO O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000009063606 554881400 /nfs/dbraw/zinc/88/14/00/554881400.db2.gz IYOGHMBLOSPMJT-UHFFFAOYSA-N 1 0 467.566 4.477 40 0 JIABRO COc1ccc2cc(C[N@H+]([C@@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498711 555423746 /nfs/dbraw/zinc/42/37/46/555423746.db2.gz CJSCTNJQGOFGRJ-JOCHJYFZSA-N 1 0 452.603 4.420 40 0 JIABRO CCC[C@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499593 555433461 /nfs/dbraw/zinc/43/34/61/555433461.db2.gz HVWNLGOGOYKKRL-XMMPIXPASA-N 1 0 494.640 4.371 40 0 JIABRO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500166 555437203 /nfs/dbraw/zinc/43/72/03/555437203.db2.gz YQPZRSBRPGZCGP-QHCPKHFHSA-N 1 0 480.613 4.062 40 0 JIABRO CC(C)c1ccc(N(CC(=O)NCCC[NH+]2CCCCCC2)S(=O)(=O)c2ccccc2)cc1 ZINC000013671079 555562453 /nfs/dbraw/zinc/56/24/53/555562453.db2.gz UALHUVUILOWZSC-UHFFFAOYSA-N 1 0 471.667 4.388 40 0 JIABRO CC1CC[NH+](CCCNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000013671049 555562575 /nfs/dbraw/zinc/56/25/75/555562575.db2.gz CBVNCHUSDYJTCX-UHFFFAOYSA-N 1 0 498.476 4.427 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2ccc(C)cc2C)cc1 ZINC000013673549 555565224 /nfs/dbraw/zinc/56/52/24/555565224.db2.gz HFYDQBGBOHWTQB-UHFFFAOYSA-N 1 0 471.667 4.189 40 0 JIABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCC(C)CC3)ccc2C)c(C)c1 ZINC000013674571 555566034 /nfs/dbraw/zinc/56/60/34/555566034.db2.gz SSWIZNNAJYKJOC-UHFFFAOYSA-N 1 0 457.640 4.264 40 0 JIABRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)C1 ZINC000020038782 555612476 /nfs/dbraw/zinc/61/24/76/555612476.db2.gz WPKNXPDWRKHDBL-QZTJIDSGSA-N 1 0 464.031 4.239 40 0 JIABRO CC1CC[NH+](CCCNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1 ZINC000010540690 555724293 /nfs/dbraw/zinc/72/42/93/555724293.db2.gz OFQKVLSWRHMPKK-UHFFFAOYSA-N 1 0 478.058 4.158 40 0 JIABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1cccs1 ZINC000022108102 555874991 /nfs/dbraw/zinc/87/49/91/555874991.db2.gz DAXAUNWEVUCPMP-UHFFFAOYSA-N 1 0 453.593 4.193 40 0 JIABRO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CC[NH+](C4CCCCC4)CC3)cc2c1 ZINC000019568080 556354845 /nfs/dbraw/zinc/35/48/45/556354845.db2.gz QWLRUHDXDBWVCB-AREMUKBSSA-N 1 0 489.668 4.286 40 0 JIABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)cc2)CC1 ZINC000032125318 556429551 /nfs/dbraw/zinc/42/95/51/556429551.db2.gz HIKIJVFYQLHEAZ-UHFFFAOYSA-N 1 0 481.847 4.371 40 0 JIABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)c(OC)c(Cl)c3)cc2)CC1 ZINC000032125381 556429614 /nfs/dbraw/zinc/42/96/14/556429614.db2.gz VRAUBKSUTNOFRF-UHFFFAOYSA-N 1 0 467.422 4.271 40 0 JIABRO CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3C[NH2+]C2CCN(C)CC2)nc(-c2ccncc2)n1 ZINC000022936344 560091818 /nfs/dbraw/zinc/09/18/18/560091818.db2.gz XXADWDPKOOJFPZ-CAOCKLPOSA-N 1 0 462.686 4.304 40 0 biogenic,in-vitro JIABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1 ZINC000008582645 562939841 /nfs/dbraw/zinc/93/98/41/562939841.db2.gz CVFQTODNXGGXKJ-UHFFFAOYSA-N 1 0 464.566 4.065 40 0 JIABRO CCOc1ccccc1C(=O)[C@H]1[C@@H]2CCC[N@@H+]2[C@]2(c3ccccc3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000061958050 569609547 /nfs/dbraw/zinc/60/95/47/569609547.db2.gz NXEUHYNOOZVOSO-OOWRYOQSSA-N 1 0 493.563 4.100 40 0 JIABRO COc1ccc(C[NH+]2CCC3(CC2)COc2ccccc2S(=O)(=O)N(CC(C)C)C3)cc1 ZINC000096037157 569732363 /nfs/dbraw/zinc/73/23/63/569732363.db2.gz TYVUBELDESDVKG-UHFFFAOYSA-N 1 0 458.624 4.017 40 0 JIABRO O=C1C[C@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(F)c(F)c1 ZINC000102242040 569811197 /nfs/dbraw/zinc/81/11/97/569811197.db2.gz JLGCFPSWLNTVDT-DEOSSOPVSA-N 1 0 461.512 4.004 40 0 JIABRO O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039748526 569811273 /nfs/dbraw/zinc/81/12/73/569811273.db2.gz VXFZTDGFNSTXBF-FQEVSTJZSA-N 1 0 455.986 4.100 40 0 JIABRO O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000039758175 569811459 /nfs/dbraw/zinc/81/14/59/569811459.db2.gz IJOUETLEUKXDGI-UHFFFAOYSA-N 1 0 467.566 4.477 40 0 JIABRO COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000039768450 569811842 /nfs/dbraw/zinc/81/18/42/569811842.db2.gz FESKVHCXWGRKFD-UHFFFAOYSA-N 1 0 479.602 4.347 40 0 JIABRO CC[NH+](CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(C(=O)OC)cc1 ZINC000040008349 569813762 /nfs/dbraw/zinc/81/37/62/569813762.db2.gz GKEUNNSZYYFLOA-HSZRJFAPSA-N 1 0 462.546 4.165 40 0 JIABRO CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C[NH3+])NC(=O)OC(C)(C)C)cc1 ZINC000218669089 569883510 /nfs/dbraw/zinc/88/35/10/569883510.db2.gz GMTRVODRYXTSLQ-VIZSFHNOSA-N 1 0 465.015 4.064 40 0 JIABRO COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)cc1 ZINC000223251572 569904906 /nfs/dbraw/zinc/90/49/06/569904906.db2.gz CFYQSFCIFNQVOC-GOTSBHOMSA-N 1 0 464.591 4.052 40 0 JIABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000223852846 569925136 /nfs/dbraw/zinc/92/51/36/569925136.db2.gz JGQLZQLGFRPCSW-IZZNHLLZSA-N 1 0 491.661 4.105 40 0 JIABRO 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CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000224796277 569957999 /nfs/dbraw/zinc/95/79/99/569957999.db2.gz BGULYOLVTNTWGJ-JOCHJYFZSA-N 1 0 478.058 4.105 40 0 JIABRO CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1)c1ccccc1F ZINC000224798721 569958125 /nfs/dbraw/zinc/95/81/25/569958125.db2.gz RDBGNDFZCSZXTQ-UHFFFAOYSA-N 1 0 495.620 4.318 40 0 JIABRO COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1C ZINC000225263009 569986760 /nfs/dbraw/zinc/98/67/60/569986760.db2.gz HWIFUYWXJLWPLS-CLJLJLNGSA-N 1 0 498.612 4.338 40 0 JIABRO Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)c1 ZINC000225755044 570020337 /nfs/dbraw/zinc/02/03/37/570020337.db2.gz YUOHRWSKEGKJAH-BWAHOGKJSA-N 1 0 459.546 4.471 40 0 JIABRO C[NH+]1CCC(Oc2ccc(CNC(=S)Nc3ccc(C(=O)N4CCCCC4)cc3)cc2)CC1 ZINC000225773706 570021036 /nfs/dbraw/zinc/02/10/36/570021036.db2.gz XZVWHEYBJFWQAX-UHFFFAOYSA-N 1 0 466.651 4.272 40 0 JIABRO CC(C)C[C@@H](C(=O)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@@H]21)N1Cc2ccccc2C1=O ZINC000257198497 570107254 /nfs/dbraw/zinc/10/72/54/570107254.db2.gz AQAZCFGOAGWBNN-HEMJVKPTSA-N 1 0 461.650 4.479 40 0 JIABRO C[NH+](C)Cc1cn(CCC(=O)N2CCC[C@@H]2c2nc(Cc3ccc(F)cc3)n[nH]2)c2ccccc12 ZINC000257204648 570109299 /nfs/dbraw/zinc/10/92/99/570109299.db2.gz AVSOCZIWEDJEGQ-XMMPIXPASA-N 1 0 474.584 4.305 40 0 JIABRO C[S@@](=O)CC[NH2+][C@H]1CCC[C@@H]2[C@H]1[C@@H](c1ccc(Cl)cc1)CC(=O)N2CCc1ccccc1 ZINC000257207105 570110047 /nfs/dbraw/zinc/11/00/47/570110047.db2.gz BGJBOPPMXVTKBK-GONOJDTHSA-N 1 0 473.082 4.404 40 0 JIABRO COc1ccccc1N1CCC(O)(C[N@@H+]2[C@H](c3ccc(F)cc3)C[C@]3(C)NC(=O)CCCC[C@H]23)CC1 ZINC000257208687 570110591 /nfs/dbraw/zinc/11/05/91/570110591.db2.gz BNFPGXZNVALOSB-MPYJOUPCSA-N 1 0 495.639 4.430 40 0 JIABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409056885 570112229 /nfs/dbraw/zinc/11/22/29/570112229.db2.gz FBVBQHREEWKUKS-WSBKAMHLSA-O 1 0 477.382 4.082 40 0 JIABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000409064482 570115847 /nfs/dbraw/zinc/11/58/47/570115847.db2.gz CNVCLGUFUFAOBJ-ZMAOBILYSA-O 1 0 457.312 4.149 40 0 JIABRO COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409074521 570119440 /nfs/dbraw/zinc/11/94/40/570119440.db2.gz VAVVXCRGFVZCFF-GWLUTCJNSA-O 1 0 469.348 4.018 40 0 JIABRO COc1ncccc1-c1cccc(CC2(C(=O)NC3CC[NH+](C)CC3)CCC(OC)CC2)c1 ZINC000257244294 570121309 /nfs/dbraw/zinc/12/13/09/570121309.db2.gz IKSGMSUBHMBNDE-UHFFFAOYSA-N 1 0 451.611 4.086 40 0 JIABRO CC(=O)N(c1ccccc1)[C@@H]1COC2(C1)CC[NH+](Cc1cccc(Oc3ncccn3)c1)CC2 ZINC000257246012 570121885 /nfs/dbraw/zinc/12/18/85/570121885.db2.gz ISBKOWKZHJVJIR-DEOSSOPVSA-N 1 0 458.562 4.446 40 0 JIABRO COc1cc(C[N@@H+]2CCC[C@H](c3cc(C(=O)NC4CCCCC4)on3)C2)cc(OC)c1OC ZINC000257254854 570124608 /nfs/dbraw/zinc/12/46/08/570124608.db2.gz KEXYTIJEWAZHKL-SFHVURJKSA-N 1 0 457.571 4.143 40 0 JIABRO O=C([C@@H]1C[C@H](c2ccn(-c3ccccc3)n2)[C@H](c2cccc(F)c2)[NH2+]1)N1CCC(F)(F)CC1 ZINC000257257233 570125421 /nfs/dbraw/zinc/12/54/21/570125421.db2.gz KOQXISGPLXDDGD-PUHATCMVSA-N 1 0 454.496 4.456 40 0 JIABRO C[C@@]12C[C@H](c3ccccc3)N(C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)[C@@H]1CCC[C@H](O)[C@@H]2O ZINC000257282129 570133329 /nfs/dbraw/zinc/13/33/29/570133329.db2.gz OSKSGNDXVXQTKA-NWFYCVFPSA-N 1 0 478.633 4.029 40 0 JIABRO CC1CC[NH+](CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)CC1 ZINC000257285584 570134363 /nfs/dbraw/zinc/13/43/63/570134363.db2.gz PHWKLJCJOPMNAR-HHHXNRCGSA-N 1 0 490.088 4.462 40 0 JIABRO CNC(=O)c1cccc([C@@H]2C[N@H+](Cc3ccccc3-c3ccccc3OC)CCN2C(C)=O)c1 ZINC000257287091 570134800 /nfs/dbraw/zinc/13/48/00/570134800.db2.gz POMKPCDEJOUCFW-SANMLTNESA-N 1 0 457.574 4.127 40 0 JIABRO Cc1cncc(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c1 ZINC000257300197 570138431 /nfs/dbraw/zinc/13/84/31/570138431.db2.gz RTIIDXPUWJSOLN-HHHXNRCGSA-N 1 0 485.072 4.177 40 0 JIABRO CC(C)CN1C(=O)C2(C[C@@H]1Cc1ccccc1)CC[NH+](Cc1ccnc(N3CCCC3)n1)CC2 ZINC000257322811 570145368 /nfs/dbraw/zinc/14/53/68/570145368.db2.gz WHMLOGGRVAFGGP-VWLOTQADSA-N 1 0 461.654 4.159 40 0 JIABRO COc1ccc(C)cc1NC(=O)CN1CCC2(CC1)CCC(C)(C)N(S(=O)(=O)c1ccccc1)C2 ZINC000257326666 570146552 /nfs/dbraw/zinc/14/65/52/570146552.db2.gz WYDKVNHUEKWSKH-UHFFFAOYSA-N 1 0 499.677 4.288 40 0 JIABRO COc1ccc(Oc2cc(C)nc([C@H]3CCN(C(=O)c4ccccc4Cn4ccnc4)C3)n2)cc1 ZINC000257330058 570147490 /nfs/dbraw/zinc/14/74/90/570147490.db2.gz XMPPPRLAHLPCOK-NRFANRHFSA-N 1 0 469.545 4.460 40 0 JIABRO COCCN1C(=O)CO[C@H]2CC[N@@H+](Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC[C@@H]21 ZINC000257336419 570149454 /nfs/dbraw/zinc/14/94/54/570149454.db2.gz YOHVNSKGHRAYCD-BDYUSTAISA-N 1 0 480.649 4.401 40 0 JIABRO Cc1nc2cc(NC(=O)C[N@@H+]3CCC[C@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)ccc2n1C ZINC000257344046 570151510 /nfs/dbraw/zinc/15/15/10/570151510.db2.gz ZVNRKAXECYRRDL-RUZDIDTESA-N 1 0 481.984 4.355 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(C(F)(F)F)n1 ZINC000328972614 570180129 /nfs/dbraw/zinc/18/01/29/570180129.db2.gz DVVSDAXWUNCEAQ-UHFFFAOYSA-N 1 0 486.258 4.228 40 0 JIABRO C[NH+](C)CCNc1nc(Nc2cccc(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329066654 570183710 /nfs/dbraw/zinc/18/37/10/570183710.db2.gz YDHGBVPDOYRYIH-UHFFFAOYSA-N 1 0 451.880 4.257 40 0 JIABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)c1 ZINC000408573196 570205112 /nfs/dbraw/zinc/20/51/12/570205112.db2.gz MUCXUPCBPXORGH-FNORWQNLSA-N 1 0 478.376 4.192 40 0 JIABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=O)Nc3ccccc3OC)cc2c1 ZINC000008582834 194455254 /nfs/dbraw/zinc/45/52/54/194455254.db2.gz NZYPUEYVTSDQJQ-UHFFFAOYSA-N 1 0 450.583 4.475 40 0 JIABRO Cc1ccc([C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[nH]c(NCCc3ccncc3)n2)o1 ZINC000057773523 195359799 /nfs/dbraw/zinc/35/97/99/195359799.db2.gz HTMLXKKCONTASJ-GOTSBHOMSA-N 1 0 455.562 4.104 40 0 JIABRO CC[NH+](CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000006078247 520622059 /nfs/dbraw/zinc/62/20/59/520622059.db2.gz IUGQENLYCITAMC-UHFFFAOYSA-N 1 0 465.667 4.149 40 0 JIABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000006078337 520646535 /nfs/dbraw/zinc/64/65/35/520646535.db2.gz NSVDGBZEOHKZQD-UHFFFAOYSA-N 1 0 452.624 4.386 40 0 JIABRO CCOc1cc(NC(=S)NCCC[NH+](CC)CC)c(OCC)cc1NC(=O)c1ccco1 ZINC000006078260 520758948 /nfs/dbraw/zinc/75/89/48/520758948.db2.gz DHDOVCZOQQDZAG-UHFFFAOYSA-N 1 0 462.616 4.348 40 0 JIABRO COc1cc2cc(CN(CCC[NH+](C)C)C(=S)Nc3ccc(C)cc3C)c(=O)[nH]c2cc1OC ZINC000006195332 523058514 /nfs/dbraw/zinc/05/85/14/523058514.db2.gz XGLQNVDCYCAECI-UHFFFAOYSA-N 1 0 482.650 4.313 40 0 JIABRO CN(c1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1)S(=O)(=O)c1cccs1 ZINC000044872433 523633738 /nfs/dbraw/zinc/63/37/38/523633738.db2.gz QZPHHBKPJLKGGA-UHFFFAOYSA-N 1 0 469.632 4.099 40 0 JIABRO CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006197771 524057784 /nfs/dbraw/zinc/05/77/84/524057784.db2.gz KUHSXKCZHAVGHL-UHFFFAOYSA-N 1 0 450.652 4.227 40 0 JIABRO CS(=O)(=O)N(CCCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(Cl)cc1 ZINC000044875478 525154309 /nfs/dbraw/zinc/15/43/09/525154309.db2.gz OVDKKLAIFSEDEX-UHFFFAOYSA-N 1 0 478.058 4.189 40 0 JIABRO CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000044872022 525156503 /nfs/dbraw/zinc/15/65/03/525156503.db2.gz IDARKTZHVMTBLE-UHFFFAOYSA-N 1 0 495.620 4.318 40 0 JIABRO CSc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1C(=O)N1CCCC1 ZINC000044875114 526052959 /nfs/dbraw/zinc/05/29/59/526052959.db2.gz DVZNGWAKYOPZME-UHFFFAOYSA-N 1 0 487.691 4.109 40 0 JIABRO Cc1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1NS(=O)(=O)c1ccccc1 ZINC000044872059 526184820 /nfs/dbraw/zinc/18/48/20/526184820.db2.gz VAYOHJLWMHMHSC-UHFFFAOYSA-N 1 0 463.603 4.322 40 0 JIABRO O=C1c2cccc3cccc(c32)C(=O)N1CCC[NH2+]CCCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000027825724 527127422 /nfs/dbraw/zinc/12/74/22/527127422.db2.gz XLNFZBPVGJXYBO-UHFFFAOYSA-N 1 0 491.547 4.255 40 0 JIABRO CCOc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 ZINC000000880662 553817514 /nfs/dbraw/zinc/81/75/14/553817514.db2.gz JRYSHYHYXASINP-UHFFFAOYSA-N 1 0 452.624 4.304 40 0 JIABRO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013501215 555448649 /nfs/dbraw/zinc/44/86/49/555448649.db2.gz NAXPQMWDYUREQR-QFIPXVFZSA-N 1 0 490.564 4.171 40 0 JIABRO CC1CC[NH+](CCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000013668583 555557754 /nfs/dbraw/zinc/55/77/54/555557754.db2.gz GHDBLIPNDWNYKE-UHFFFAOYSA-N 1 0 497.583 4.139 40 0 JIABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2cc(C)cc(C)c2)cc1 ZINC000010111145 555622147 /nfs/dbraw/zinc/62/21/47/555622147.db2.gz OWBAAHJAPQRONR-UHFFFAOYSA-N 1 0 471.667 4.189 40 0 JIABRO O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000020242011 555738298 /nfs/dbraw/zinc/73/82/98/555738298.db2.gz STJYCMAECUFWPQ-RUZDIDTESA-N 1 0 469.585 4.406 40 0 JIABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000021595720 555853563 /nfs/dbraw/zinc/85/35/63/555853563.db2.gz RRQNVPDGUTZDJV-UHFFFAOYSA-N 1 0 488.613 4.019 40 0 JIABRO COc1ccccc1[C@@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)N1CCC([NH+]2CCCCC2)CC1 ZINC000015017577 555858778 /nfs/dbraw/zinc/85/87/78/555858778.db2.gz AXWCAJIWYXHVTA-XCZPVHLTSA-N 1 0 461.606 4.412 40 0 JIABRO CCOc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Br)c1OCC ZINC000022108016 555874881 /nfs/dbraw/zinc/87/48/81/555874881.db2.gz MZRSBCHFFWDFNS-UHFFFAOYSA-N 1 0 478.416 4.104 40 0 JIABRO CCOc1cc(C[NH2+]CCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1F ZINC000022109307 555876293 /nfs/dbraw/zinc/87/62/93/555876293.db2.gz MLOXLLOLNCQKST-UHFFFAOYSA-N 1 0 465.982 4.252 40 0 JIABRO Fc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929279 555981238 /nfs/dbraw/zinc/98/12/38/555981238.db2.gz AVMLMGLJXXGGEX-XMMPIXPASA-N 1 0 452.553 4.039 40 0 JIABRO COc1cc(C[NH2+]CCN2CCOCC2)cc(Br)c1OCc1ccccc1Cl ZINC000022942549 555992991 /nfs/dbraw/zinc/99/29/91/555992991.db2.gz RJSVPHNCLCYPFN-UHFFFAOYSA-N 1 0 469.807 4.112 40 0 JIABRO O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000024189738 556125510 /nfs/dbraw/zinc/12/55/10/556125510.db2.gz LSJKBFOOZSNFEY-UHFFFAOYSA-N 1 0 476.042 4.040 40 0 JIABRO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)c2)cc1 ZINC000027021400 556270990 /nfs/dbraw/zinc/27/09/90/556270990.db2.gz YRRFMDAQKNYWCU-UHFFFAOYSA-N 1 0 463.603 4.322 40 0 JIABRO O=c1ccc2c([C@@H](O)C[NH2+]CCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2[nH]1 ZINC000043150941 563167933 /nfs/dbraw/zinc/16/79/33/563167933.db2.gz SFYAXIFVXBKRPK-QFIPXVFZSA-N 1 0 460.521 4.226 40 0 investigational JIABRO COc1ccc2cc(C[N@H+]([C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000033937240 569638586 /nfs/dbraw/zinc/63/85/86/569638586.db2.gz AATGKHJOJIFPHB-NOZRDPDXSA-N 1 0 494.640 4.234 40 0 JIABRO C[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]12 ZINC000100150994 569754114 /nfs/dbraw/zinc/75/41/14/569754114.db2.gz FVFJFGYYZOBLJG-JJROJLJVSA-N 1 0 487.559 4.379 40 0 JIABRO COc1ccc(C[N@H+](CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@H](C)C4=C[C@H]32)cc1OC ZINC000036499332 569776360 /nfs/dbraw/zinc/77/63/60/569776360.db2.gz DFILFLBFZIMCIO-BHSMHFIRSA-N 1 0 457.611 4.202 40 0 JIABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1 ZINC000039753183 569811363 /nfs/dbraw/zinc/81/13/63/569811363.db2.gz DQPBZXDKZHVAKR-UHFFFAOYSA-N 1 0 469.651 4.410 40 0 JIABRO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000039773056 569811946 /nfs/dbraw/zinc/81/19/46/569811946.db2.gz YQEQDZHFOPDTTH-UHFFFAOYSA-N 1 0 464.031 4.221 40 0 JIABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 ZINC000223278878 569905934 /nfs/dbraw/zinc/90/59/34/569905934.db2.gz WCRZICWLHTVREZ-LEWJYISDSA-N 1 0 470.440 4.169 40 0 JIABRO 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C[C@H]1CCC[N@H+](CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)C1 ZINC000225793515 570021957 /nfs/dbraw/zinc/02/19/57/570021957.db2.gz QAHKCQMSZVUHBH-KRWDZBQOSA-N 1 0 494.082 4.165 40 0 JIABRO Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000225834942 570023929 /nfs/dbraw/zinc/02/39/29/570023929.db2.gz ORTASPVJNPKEOQ-MOHJPFBDSA-N 1 0 460.603 4.218 40 0 JIABRO C[N@@H+]1CCC[C@H]1C(=O)NC[C@]1(c2ccccc2)CC[C@@H]2[C@@H](O)C[C@@H](c3ccccc3)O[C@H]2CC1 ZINC000257210097 570111075 /nfs/dbraw/zinc/11/10/75/570111075.db2.gz BTDOTAFAEQNIHR-MQBBCOJQSA-N 1 0 462.634 4.216 40 0 JIABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409056882 570112076 /nfs/dbraw/zinc/11/20/76/570112076.db2.gz FBVBQHREEWKUKS-LMOLPZMTSA-O 1 0 477.382 4.082 40 0 JIABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409057159 570112357 /nfs/dbraw/zinc/11/23/57/570112357.db2.gz JCNFRBYQNFSNQB-YIGBJAPESA-O 1 0 487.338 4.157 40 0 JIABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccc(C)cc2)cc1 ZINC000409059269 570113274 /nfs/dbraw/zinc/11/32/74/570113274.db2.gz MAZGVAHIDRXETC-QEBPDZNZSA-O 1 0 483.375 4.327 40 0 JIABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409060544 570113881 /nfs/dbraw/zinc/11/38/81/570113881.db2.gz UIZJULOWWIFGGW-OCZZZQCFSA-O 1 0 462.957 4.063 40 0 JIABRO COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 ZINC000409060603 570113993 /nfs/dbraw/zinc/11/39/93/570113993.db2.gz VHLAEMKLROJIKR-ATQAMDNPSA-O 1 0 476.984 4.488 40 0 JIABRO CC(=O)N[C@]12CN(C(=O)C3(c4ccccc4F)CCCC3)[C@H](c3ccccc3)[C@H]1CC[N@@H+](C)C2 ZINC000257221580 570114627 /nfs/dbraw/zinc/11/46/27/570114627.db2.gz DPRYHOSBHXZPSX-RGODFAACSA-N 1 0 463.597 4.048 40 0 JIABRO COc1cccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409062651 570115104 /nfs/dbraw/zinc/11/51/04/570115104.db2.gz YJCWNOZUPLULCP-NGTVUAHZSA-O 1 0 469.348 4.018 40 0 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C[NH+](C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3C[N@H+](Cc4ccccc4C(=O)[O-])CC[C@@H]3O[C@H]21 ZINC000257274097 570130927 /nfs/dbraw/zinc/13/09/27/570130927.db2.gz NJNSNEKNFONTGN-OAFYVUHTSA-N 1 0 494.632 4.465 40 0 JIABRO CC(=O)Nc1cc(NC(=O)C[N@@H+]2CCC[C@@]3(CN(c4ccc(Cl)cc4)C(=O)O3)CC2)ccc1C ZINC000257290397 570135683 /nfs/dbraw/zinc/13/56/83/570135683.db2.gz QCUWJEFIAKZRCF-VWLOTQADSA-N 1 0 484.984 4.427 40 0 JIABRO Cc1c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4[NH2+][C@@H]3Cc2ccccc2)sc2ncn(C)c(=O)c12 ZINC000257291258 570135833 /nfs/dbraw/zinc/13/58/33/570135833.db2.gz QGGPUBXVERQSPR-KTZVHGMNSA-N 1 0 476.646 4.050 40 0 JIABRO O=C(c1ccccc1Cn1ccnc1)N1CCC[C@]2(C[C@@H](Oc3ccccc3Cl)CO2)C1 ZINC000257320359 570144550 /nfs/dbraw/zinc/14/45/50/570144550.db2.gz VWLQKLBYKSEKTK-NLFFAJNJSA-N 1 0 451.954 4.428 40 0 JIABRO O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@@H](Cc2ccc3cnccc3c2)CC1 ZINC000257329197 570147201 /nfs/dbraw/zinc/14/72/01/570147201.db2.gz XIWVETQAHLIKOJ-HSZRJFAPSA-N 1 0 473.617 4.431 40 0 JIABRO Cc1ccc(N([C@H](C)C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)cc1Cl ZINC000260897644 570162476 /nfs/dbraw/zinc/16/24/76/570162476.db2.gz NSBVUALEIDFJEH-LJQANCHMSA-N 1 0 478.058 4.105 40 0 JIABRO C[NH+](C)CCNc1nc(NCc2cccc(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329039667 570182725 /nfs/dbraw/zinc/18/27/25/570182725.db2.gz RYLQURYGDOEQRG-UHFFFAOYSA-N 1 0 465.907 4.125 40 0 JIABRO C[NH+](C)CCCNc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(C2CC2)n1 ZINC000329051437 570183059 /nfs/dbraw/zinc/18/30/59/570183059.db2.gz UXFZEMZHHSZSIP-UHFFFAOYSA-N 1 0 458.326 4.086 40 0 JIABRO C[NH+](C)CCNc1nc(Nc2ccccc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329057241 570183270 /nfs/dbraw/zinc/18/32/70/570183270.db2.gz VWJYKAUDCFWSQG-UHFFFAOYSA-N 1 0 451.880 4.257 40 0 JIABRO