smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCCNC(=S)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000006193169 194419731 /nfs/dbraw/zinc/41/97/31/194419731.db2.gz HNZWLAGRCFFSJO-OAQYLSRUSA-N 1 0 460.644 3.124 40 0 JGABRO COc1cc2cc(CN(CC[NH+]3CCCC3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1OC ZINC000012709862 195094319 /nfs/dbraw/zinc/09/43/19/195094319.db2.gz CSQVIOYAGKJMQJ-UHFFFAOYSA-N 1 0 464.566 3.353 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=[NH+][C@@H]1c1ccc(F)cc1 ZINC000020674794 195199459 /nfs/dbraw/zinc/19/94/59/195199459.db2.gz IGGMULSIWPFUMH-VQTJNVASSA-N 1 0 492.473 3.373 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@H]1c1cccc(Cl)c1 ZINC000020801703 195227141 /nfs/dbraw/zinc/22/71/41/195227141.db2.gz WUPUTTUCDVPHIZ-UXHICEINSA-N 1 0 458.921 3.008 40 0 JGABRO COc1ccc([C@H](O)C[N@H+]2CC=C(c3nc4c(c(N5CCOCC5)n3)CCCC4)CC2)cc1 ZINC000057742108 195359137 /nfs/dbraw/zinc/35/91/37/195359137.db2.gz URBHMOVUSFUZNU-XMMPIXPASA-N 1 0 450.583 3.023 40 0 JGABRO CC(=O)NCCNC(=O)[C@@H]1Cc2cn(Cc3c(C)noc3C)c3cccc(c23)[C@H](CC(C)C)[NH2+]1 ZINC000049171785 519666851 /nfs/dbraw/zinc/66/68/51/519666851.db2.gz QYZAKOBQCIHDQM-GOTSBHOMSA-N 1 0 465.598 3.148 40 0 biogenic,in-vitro JGABRO CC(C)NC(=O)N1CC[C@@H](CC(=O)OC(C)(C)C)[C@@H](CC[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000020462848 519710674 /nfs/dbraw/zinc/71/06/74/519710674.db2.gz MPBUELIKXSRPOI-VXKWHMMOSA-N 1 0 473.662 3.382 40 0 biogenic,in-vitro JGABRO CCOc1cc(C[NH2+]C)cc(I)c1OCC(=O)NCc1ccccc1 ZINC000036612306 520708166 /nfs/dbraw/zinc/70/81/66/520708166.db2.gz GZOKFRFKDHXGAE-UHFFFAOYSA-N 1 0 454.308 3.105 40 0 JGABRO CC1CC[NH+](CCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)CC1 ZINC000013672357 521003089 /nfs/dbraw/zinc/00/30/89/521003089.db2.gz IQONYDGXDFDNJP-UHFFFAOYSA-N 1 0 469.957 3.363 40 0 JGABRO COC(=O)c1ccccc1NC(=S)N(CCC[NH+](C)C)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000006135728 522285068 /nfs/dbraw/zinc/28/50/68/522285068.db2.gz AKZLRWPZSNVREJ-UHFFFAOYSA-N 1 0 482.606 3.474 40 0 JGABRO C[NH+](C)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000006198545 524056778 /nfs/dbraw/zinc/05/67/78/524056778.db2.gz NECBZBRMFRDPRS-UHFFFAOYSA-N 1 0 466.607 3.128 40 0 JGABRO C[NH+](C)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006198546 524057099 /nfs/dbraw/zinc/05/70/99/524057099.db2.gz PPZJRZPWZPMRQV-UHFFFAOYSA-N 1 0 452.580 3.085 40 0 JGABRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)C1 ZINC000020458825 525382008 /nfs/dbraw/zinc/38/20/08/525382008.db2.gz HVGNIRQZNKFHCW-KDURUIRLSA-N 1 0 470.079 3.366 40 0 JGABRO COc1cccc(N(CC(=O)NCCC[NH+]2CCC(C)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000013649842 526134171 /nfs/dbraw/zinc/13/41/71/526134171.db2.gz FGIPFQIMJPTVRO-UHFFFAOYSA-N 1 0 459.612 3.129 40 0 JGABRO Fc1ccccc1[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CC[NH+](C2CCCC2)CC1 ZINC000022929709 526416018 /nfs/dbraw/zinc/41/60/18/526416018.db2.gz CJLLSGCBPCXJHG-DEOSSOPVSA-N 1 0 464.545 3.239 40 0 JGABRO OC[C@@H]1O[C@H](C[NH+](Cc2ccccc2)Cc2ccccc2)[C@@H](N2CCN(c3ccccc3)CC2)[C@@H]1O ZINC000020464674 527600118 /nfs/dbraw/zinc/60/01/18/527600118.db2.gz UTJQWGZYMNSDKE-GOGZTAQTSA-N 1 0 487.644 3.000 40 0 biogenic,in-vitro JGABRO O=C(NCCC[NH+]1CCCCCC1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 ZINC000030758260 527665532 /nfs/dbraw/zinc/66/55/32/527665532.db2.gz KNCYDCZLANWNJW-UHFFFAOYSA-N 1 0 456.052 3.264 40 0 JGABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)NCc3ccco3)cc2c1 ZINC000000928163 553865864 /nfs/dbraw/zinc/86/58/64/553865864.db2.gz AVYMDNLAMXZDDK-UHFFFAOYSA-N 1 0 454.596 3.492 40 0 JGABRO CC(=O)Nc1cccc(N2CC[NH+](CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1 ZINC000003963096 554471968 /nfs/dbraw/zinc/47/19/68/554471968.db2.gz SPWZXWDPAWDKQE-UHFFFAOYSA-N 1 0 450.649 3.047 40 0 investigational JGABRO CCOc1ccc(N(CC(=O)NCCC[NH+]2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000013670887 555562042 /nfs/dbraw/zinc/56/20/42/555562042.db2.gz GQGQHOZBZAYPOC-UHFFFAOYSA-N 1 0 477.602 3.412 40 0 JGABRO Cc1cc(Cl)ccc1N(CC(=O)NCCC[NH+]1CCCC1)S(=O)(=O)c1ccccc1 ZINC000013676686 555567535 /nfs/dbraw/zinc/56/75/35/555567535.db2.gz OKMFBKNYQCGRLZ-UHFFFAOYSA-N 1 0 450.004 3.446 40 0 JGABRO CN(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000009992331 555587373 /nfs/dbraw/zinc/58/73/73/555587373.db2.gz HPUNSTLMQQEZRR-UHFFFAOYSA-N 1 0 451.592 3.373 40 0 JGABRO O=C(NCCC[NH+]1CCCCCC1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 ZINC000010111261 555622459 /nfs/dbraw/zinc/62/24/59/555622459.db2.gz QNIUPYSGKXTERK-QHCPKHFHSA-N 1 0 457.596 3.025 40 0 JGABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCC2)c2ccc(Cl)cc2)cc1OC ZINC000010450139 555716678 /nfs/dbraw/zinc/71/66/78/555716678.db2.gz VYXNMEVNFSRPMQ-UHFFFAOYSA-N 1 0 496.029 3.155 40 0 JGABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCC2)c2ccc(Cl)cc2)cc1 ZINC000010450094 555716685 /nfs/dbraw/zinc/71/66/85/555716685.db2.gz IVHIHSBVOXWFCI-UHFFFAOYSA-N 1 0 466.003 3.146 40 0 JGABRO COc1cccc(N(CC(=O)NCCC[NH+]2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000010540458 555723982 /nfs/dbraw/zinc/72/39/82/555723982.db2.gz WPDBUIYYTAAJDH-UHFFFAOYSA-N 1 0 473.639 3.437 40 0 JGABRO C[C@H](C(=O)NCCC[NH+]1CCC(C)CC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000010540884 555724299 /nfs/dbraw/zinc/72/42/99/555724299.db2.gz WPUQUTMXZCTWGZ-OAHLLOKOSA-N 1 0 450.432 3.386 40 0 JGABRO CC[C@@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc(OC)c(I)c1 ZINC000010544220 555726075 /nfs/dbraw/zinc/72/60/75/555726075.db2.gz MELGVMYJWXRGQD-CQSZACIVSA-N 1 0 466.385 3.233 40 0 JGABRO COc1ccc(S(=O)(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)cc1C(=O)N1CCCCCC1 ZINC000010544089 555726122 /nfs/dbraw/zinc/72/61/22/555726122.db2.gz GRMOVICAMAOBSD-PMACEKPBSA-N 1 0 465.660 3.358 40 0 JGABRO O=C(NCC[NH+]1CCCCCC1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 ZINC000026113853 556244833 /nfs/dbraw/zinc/24/48/33/556244833.db2.gz NZVYCZYLDSUDGA-QFIPXVFZSA-N 1 0 478.014 3.289 40 0 JGABRO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000013064481 556261957 /nfs/dbraw/zinc/26/19/57/556261957.db2.gz ZHSDPDWYPNCZTA-NRFANRHFSA-N 1 0 482.585 3.218 40 0 JGABRO CCC[NH+]1CCN([C@H](c2nnnn2C2CCCC2)c2cc3cc(OCC)ccc3[nH]c2=O)CC1 ZINC000019503439 556350277 /nfs/dbraw/zinc/35/02/77/556350277.db2.gz JRJWUHQLKSALPZ-QHCPKHFHSA-N 1 0 465.602 3.145 40 0 JGABRO COC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1ccco1 ZINC000019818112 556385214 /nfs/dbraw/zinc/38/52/14/556385214.db2.gz USOKDXWCFCIGTB-GOTSBHOMSA-N 1 0 472.545 3.003 40 0 JGABRO O[C@@H]1[C@@H](N2CCC(Cc3ccccc3)CC2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]Cc1ccc(OC(F)(F)F)cc1 ZINC000096533293 560052435 /nfs/dbraw/zinc/05/24/35/560052435.db2.gz OBPWOYKSESYBIV-UUFXTFJOSA-N 1 0 492.538 3.483 40 0 biogenic,in-vitro JGABRO CC1=C[C@@H](C[NH+]2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 ZINC000035442751 560079547 /nfs/dbraw/zinc/07/95/47/560079547.db2.gz RUVREEIVQQWMPY-FKBYEOEOSA-N 1 0 476.629 3.479 40 0 biogenic,in-vitro JGABRO CC1=C[C@@H](C[NH+]2CCN(c3ncccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 ZINC000035442742 560079566 /nfs/dbraw/zinc/07/95/66/560079566.db2.gz VXELBHFPCOZLCL-FKBYEOEOSA-N 1 0 476.629 3.479 40 0 biogenic,in-vitro JGABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)c1 ZINC000057315609 569597148 /nfs/dbraw/zinc/59/71/48/569597148.db2.gz DMSVCUWTGDLZAI-UHFFFAOYSA-N 1 0 484.622 3.387 40 0 JGABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccccc2I)c1 ZINC000057316142 569597434 /nfs/dbraw/zinc/59/74/34/569597434.db2.gz FSPAIZXYZJWLBA-UHFFFAOYSA-N 1 0 479.318 3.082 40 0 JGABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)C=Cc2ccc(Cl)cc2)c1 ZINC000059294495 569602602 /nfs/dbraw/zinc/60/26/02/569602602.db2.gz XITOAIXFRMVMKP-BJMVGYQFSA-N 1 0 472.998 3.405 40 0 JGABRO CC(C)n1cnc([C@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)N4CCC([NH+](C)C)CC4)cc32)n1 ZINC000096156396 569736812 /nfs/dbraw/zinc/73/68/12/569736812.db2.gz NURQWNMFABLOCA-QFIPXVFZSA-N 1 0 487.608 3.213 40 0 JGABRO CCOc1cc(C[NH2+][C@H](C)c2ccccc2)cc(I)c1OCC(N)=O ZINC000036612880 569777980 /nfs/dbraw/zinc/77/79/80/569777980.db2.gz NEEATMLVSVAKFL-CYBMUJFWSA-N 1 0 454.308 3.405 40 0 JGABRO O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039760975 569811670 /nfs/dbraw/zinc/81/16/70/569811670.db2.gz OTRNHSCRZSFOBL-UHFFFAOYSA-N 1 0 478.014 3.212 40 0 JGABRO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000103866169 569838743 /nfs/dbraw/zinc/83/87/43/569838743.db2.gz QRLCATAVPBJZDI-SRYPRDQNSA-N 1 0 465.635 3.291 40 0 JGABRO CC(C)[NH2+]C[C@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1 ZINC000113283092 569861380 /nfs/dbraw/zinc/86/13/80/569861380.db2.gz GRZXWCHAXNAUHY-LSTHTHJFSA-N 1 0 458.006 3.101 40 0 in-vitro JGABRO Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC[NH+](C)CC2)c2cc(Cl)ccc2C)cc1 ZINC000113934368 569862358 /nfs/dbraw/zinc/86/23/58/569862358.db2.gz KIFIVYGUMQIGCD-UHFFFAOYSA-N 1 0 450.004 3.363 40 0 JGABRO CCOc1ccc(N([C@H](C)C(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)cc1 ZINC000216467723 569878970 /nfs/dbraw/zinc/87/89/70/569878970.db2.gz NFSJBVGGSTVXFF-QGZVFWFLSA-N 1 0 456.568 3.050 40 0 JGABRO CCOC(=O)[C@]1(C[NH3+])[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218226757 569883105 /nfs/dbraw/zinc/88/31/05/569883105.db2.gz HUHCKIPGDXKJLU-CMKODMSKSA-N 1 0 452.370 3.205 40 0 JGABRO COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223048215 569897762 /nfs/dbraw/zinc/89/77/62/569897762.db2.gz JYNYLLRVYPGAQD-DNQXCXABSA-N 1 0 471.671 3.231 40 0 JGABRO Cc1cccc(N(CCCC(=O)NCCC[N@@H+]2CCc3ccccc3C2)S(C)(=O)=O)c1C ZINC000223168432 569901854 /nfs/dbraw/zinc/90/18/54/569901854.db2.gz ZXCOJYBKSPAQAO-UHFFFAOYSA-N 1 0 457.640 3.414 40 0 JGABRO CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000223352438 569908359 /nfs/dbraw/zinc/90/83/59/569908359.db2.gz HVGUDJNRYXEXGW-HSZRJFAPSA-N 1 0 475.611 3.352 40 0 JGABRO COc1ccc(C)cc1N([C@@H](C)C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(C)(=O)=O ZINC000224508952 569946739 /nfs/dbraw/zinc/94/67/39/569946739.db2.gz PQSIBBOTHGETKO-IBGZPJMESA-N 1 0 459.612 3.070 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000224522828 569947129 /nfs/dbraw/zinc/94/71/29/569947129.db2.gz RXHSZTNCGSBANQ-UHFFFAOYSA-N 1 0 471.623 3.396 40 0 JGABRO O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)ccc21 ZINC000224538850 569947708 /nfs/dbraw/zinc/94/77/08/569947708.db2.gz YALYTBLRHKKQDS-UHFFFAOYSA-N 1 0 453.608 3.450 40 0 JGABRO CCOc1ccc(N([C@@H](C)C(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(C)(=O)=O)cc1 ZINC000224600954 569950124 /nfs/dbraw/zinc/95/01/24/569950124.db2.gz YVEFHKJLMHEWJM-IBGZPJMESA-N 1 0 459.612 3.152 40 0 JGABRO C[C@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000224610147 569950618 /nfs/dbraw/zinc/95/06/18/569950618.db2.gz WAVLLJNEKQXDSM-QGZVFWFLSA-N 1 0 450.004 3.407 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc(C[NH+]4CCCC4)c3)C2)cc1 ZINC000224616808 569950911 /nfs/dbraw/zinc/95/09/11/569950911.db2.gz KPZZGGZYEHCIEF-JOCHJYFZSA-N 1 0 471.623 3.008 40 0 JGABRO C[C@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000224630805 569951528 /nfs/dbraw/zinc/95/15/28/569951528.db2.gz LWXJFMUKUDOUPF-MRXNPFEDSA-N 1 0 451.539 3.032 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000224638766 569951864 /nfs/dbraw/zinc/95/18/64/569951864.db2.gz VINIVNHOAAANIL-UHFFFAOYSA-N 1 0 485.650 3.325 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)c1ccccc1Cl ZINC000224653451 569952319 /nfs/dbraw/zinc/95/23/19/569952319.db2.gz VDRKYHHZANWQCU-UHFFFAOYSA-N 1 0 450.004 3.408 40 0 JGABRO C[C@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000224690374 569953673 /nfs/dbraw/zinc/95/36/73/569953673.db2.gz VYILUBREKJTHIN-QGZVFWFLSA-N 1 0 465.566 3.422 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)Cc1ccccc1Cl ZINC000224701287 569954124 /nfs/dbraw/zinc/95/41/24/569954124.db2.gz KKESTUJLJLAKLP-UHFFFAOYSA-N 1 0 464.031 3.404 40 0 JGABRO COc1ccccc1N(CCCC(=O)NCc1ccccc1C[NH+]1CCCC1)S(C)(=O)=O ZINC000224797231 569958021 /nfs/dbraw/zinc/95/80/21/569958021.db2.gz UCEDJWICHVAYFH-UHFFFAOYSA-N 1 0 459.612 3.154 40 0 JGABRO COc1ccc(C)cc1N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)S(C)(=O)=O ZINC000224815000 569958865 /nfs/dbraw/zinc/95/88/65/569958865.db2.gz ZWUOOMXFYDORQV-UHFFFAOYSA-N 1 0 459.612 3.072 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224826855 569959419 /nfs/dbraw/zinc/95/94/19/569959419.db2.gz MZXPFSQZBAJVQE-UHFFFAOYSA-N 1 0 471.623 3.396 40 0 JGABRO COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2ccccc2C[NH+]2CCCCC2)S(C)(=O)=O)c1 ZINC000224843385 569960005 /nfs/dbraw/zinc/96/00/05/569960005.db2.gz AYPFFHOOXFXYEX-IBGZPJMESA-N 1 0 489.638 3.161 40 0 JGABRO Cc1cc(C)cc(N(CCCC(=O)NCCC[N@@H+]2CCc3ccccc3C2)S(C)(=O)=O)c1 ZINC000225325910 569990443 /nfs/dbraw/zinc/99/04/43/569990443.db2.gz PHBDGVOOHLRAFQ-UHFFFAOYSA-N 1 0 457.640 3.414 40 0 JGABRO CC[C@@H]1CCCC[N@@H+]1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 ZINC000225444242 569997081 /nfs/dbraw/zinc/99/70/81/569997081.db2.gz GAZFBQLSIJJYIX-QGZVFWFLSA-N 1 0 451.618 3.032 40 0 JGABRO CCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245230139 570056384 /nfs/dbraw/zinc/05/63/84/570056384.db2.gz MFLATSYKHRFGFA-KTIHBUSBSA-N 1 0 470.547 3.071 40 0 JGABRO CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245230189 570056389 /nfs/dbraw/zinc/05/63/89/570056389.db2.gz NAYVQKHVALSQQO-TZKYFUQOSA-N 1 0 478.545 3.318 40 0 JGABRO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CC[N@@H+]4CCC[C@H]4C3)cc2c1 ZINC000253616938 570105110 /nfs/dbraw/zinc/10/51/10/570105110.db2.gz VTVZYZKXLPNBMT-WIOPSUGQSA-N 1 0 469.593 3.407 40 0 JGABRO 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458.566 3.276 40 0 JGABRO Cc1nc2cc(NC(=O)CN3CC[N@H+](Cc4ccccc4)C[C@@H](Cc4cnccn4)C3)ccc2n1C ZINC000257265729 570128246 /nfs/dbraw/zinc/12/82/46/570128246.db2.gz MAAWOBHWPGAXOW-HSZRJFAPSA-N 1 0 483.620 3.287 40 0 JGABRO COc1ccc(NC(C)=O)c(NC(=O)C[N@H+]2C[C@H]3[C@@H](C2)CCC[C@@H]3Cc2cc(C)ncn2)c1 ZINC000257270748 570129856 /nfs/dbraw/zinc/12/98/56/570129856.db2.gz MVNFMZUZLFTVGU-WOIUINJBSA-N 1 0 451.571 3.281 40 0 JGABRO Cc1n[nH]cc1CN1CCO[C@@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 ZINC000257278027 570132012 /nfs/dbraw/zinc/13/20/12/570132012.db2.gz OALMZWXTBAZNCC-VWLOTQADSA-N 1 0 491.032 3.012 40 0 JGABRO CC1CC[NH+](CC(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)CC2)CC1 ZINC000257280130 570132728 /nfs/dbraw/zinc/13/27/28/570132728.db2.gz OJORWFOUUQXHCF-UHFFFAOYSA-N 1 0 492.060 3.308 40 0 JGABRO CC(=O)N1CC[C@@H]2[C@@H](C1)CCCC[N@@H+]2Cc1cc(OCc2ccccc2)ccc1OCC(N)=O ZINC000257293059 570136327 /nfs/dbraw/zinc/13/63/27/570136327.db2.gz QNYKIFFLVUNDKN-RCZVLFRGSA-N 1 0 465.594 3.353 40 0 JGABRO 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C[NH+](C)CCCNc1nc(Nc2ccc(I)cc2F)cc(-c2ccncc2)n1 ZINC000329053986 570183154 /nfs/dbraw/zinc/18/31/54/570183154.db2.gz VIURPLNJAXAIOW-UHFFFAOYSA-N 1 0 492.340 3.233 40 0 JGABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(OC)c(Cl)c2)c1 ZINC000408573892 570205314 /nfs/dbraw/zinc/20/53/14/570205314.db2.gz PZILBXYFIODQQR-UHFFFAOYSA-N 1 0 476.986 3.014 40 0 JGABRO COc1ccc(-c2cc([C@H]3C[N@@H+]4CC[C@H]3C[C@@H]4CNC(=O)NC(C)C)nc(C)n2)cc1OC ZINC000008622969 123055304 /nfs/dbraw/zinc/05/53/04/123055304.db2.gz WGKDAOWHOHFERD-SXLOBPIMSA-N 1 0 453.587 3.355 40 0 biogenic,in-vitro JGABRO COc1cc2cc(CN(CCC[NH+](C)C)C(=S)NCCc3ccccc3)c(=O)[nH]c2cc1OC ZINC000006198441 194420641 /nfs/dbraw/zinc/42/06/41/194420641.db2.gz URAHXDKRVIJCDB-UHFFFAOYSA-N 1 0 482.650 3.416 40 0 JGABRO COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006198540 194421062 /nfs/dbraw/zinc/42/10/62/194421062.db2.gz JYTRMIXIASQERY-UHFFFAOYSA-N 1 0 482.606 3.094 40 0 JGABRO 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CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@H]1c1cccc(C)c1 ZINC000020801455 195226879 /nfs/dbraw/zinc/22/68/79/195226879.db2.gz FJHOYZPXELTZRV-RTWAWAEBSA-N 1 0 454.958 3.177 40 0 JGABRO COc1c(O)c2c(cc1Oc1nnnn1-c1ccccc1)C[C@H]1[C@H]3CCC(=O)C[C@@]23CC[N@@H+]1C ZINC000096316435 130059153 /nfs/dbraw/zinc/05/91/53/130059153.db2.gz NBRNLOSSJPLINM-HHJKRLRDSA-N 1 0 461.522 3.036 40 0 biogenic,in-vitro JGABRO CC(=O)N1CC[NH+](CC[C@H]2CN(C(=O)NC3CCCCC3)CC[C@H]2CC(=O)OC(C)(C)C)CC1 ZINC000020462897 519586616 /nfs/dbraw/zinc/58/66/16/519586616.db2.gz VIGWCQXUUUMOCG-VXKWHMMOSA-N 1 0 478.678 3.253 40 0 biogenic,in-vitro JGABRO CCOCCCNC(=S)N(CCC[NH+](CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000006192990 519896022 /nfs/dbraw/zinc/89/60/22/519896022.db2.gz AUYWMGFDNJLJGB-UHFFFAOYSA-N 1 0 490.670 3.134 40 0 JGABRO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)[C@@H](NC(=O)COc2ccccc2)C(C)C)cc1 ZINC000033445612 520692399 /nfs/dbraw/zinc/69/23/99/520692399.db2.gz MDQHESDTYJTGLO-DEOSSOPVSA-N 1 0 469.582 3.344 40 0 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/nfs/dbraw/zinc/51/94/76/554519476.db2.gz LWDYHWNAKWSHCX-UHFFFAOYSA-N 1 0 458.628 3.260 40 0 JGABRO COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C(=S)NCCC[NH+](C)C)cc1 ZINC000006198533 554519791 /nfs/dbraw/zinc/51/97/91/554519791.db2.gz JYEGGXBOXQKLOQ-UHFFFAOYSA-N 1 0 498.649 3.382 40 0 JGABRO C[C@H](NC(=S)N(CC[NH+](C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1 ZINC000006283098 554526064 /nfs/dbraw/zinc/52/60/64/554526064.db2.gz KZBUODFLVLYQET-INIZCTEOSA-N 1 0 452.580 3.256 40 0 JGABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCC2)c2ccc(F)cc2)cc1OC ZINC000013669223 555558997 /nfs/dbraw/zinc/55/89/97/555558997.db2.gz PSDUSBSNTNFFJK-UHFFFAOYSA-N 1 0 493.601 3.030 40 0 JGABRO CCC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc(C)cc(C)c3[nH]c2=O)CC1 ZINC000019941662 555560870 /nfs/dbraw/zinc/56/08/70/555560870.db2.gz OHRWBTXEBMAVLC-RUZDIDTESA-N 1 0 489.599 3.436 40 0 JGABRO Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCC[NH+]3CCC(C)CC3)Oc3ccccc32)cc1 ZINC000013675598 555566582 /nfs/dbraw/zinc/56/65/82/555566582.db2.gz QEFNCUFMQXMRRI-XMMPIXPASA-N 1 0 471.623 3.190 40 0 JGABRO O=C(NCCC[NH+]1CCCCCC1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 ZINC000010111260 555622542 /nfs/dbraw/zinc/62/25/42/555622542.db2.gz QNIUPYSGKXTERK-HSZRJFAPSA-N 1 0 457.596 3.025 40 0 JGABRO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CC[N@@H+]4CCC[C@@H]4C3)cc2c1 ZINC000020082377 555630865 /nfs/dbraw/zinc/63/08/65/555630865.db2.gz XNXAZYSOQWRUJH-ZJSXRUAMSA-N 1 0 461.614 3.452 40 0 JGABRO COc1ccc(Cl)cc1N(CC(=O)NCCC[NH+]1CCCC1)S(=O)(=O)c1ccc(C)cc1 ZINC000010450060 555716467 /nfs/dbraw/zinc/71/64/67/555716467.db2.gz NPOGXLKFQSBJGB-UHFFFAOYSA-N 1 0 480.030 3.454 40 0 JGABRO COc1ccc(N(CC(=O)NCCC[NH+]2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000010540464 555723942 /nfs/dbraw/zinc/72/39/42/555723942.db2.gz KPKTYZZLMUCSDU-UHFFFAOYSA-N 1 0 473.639 3.437 40 0 JGABRO CC[C@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc(OC)c(I)c1 ZINC000010544221 555726057 /nfs/dbraw/zinc/72/60/57/555726057.db2.gz MELGVMYJWXRGQD-AWEZNQCLSA-N 1 0 466.385 3.233 40 0 JGABRO C[NH+](C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccc(F)cc1 ZINC000011340497 555774065 /nfs/dbraw/zinc/77/40/65/555774065.db2.gz PFMFMSSITPANBQ-UHFFFAOYSA-N 1 0 456.543 3.199 40 0 JGABRO COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CC[N@@H+]5CCC[C@@H]5C4)cc3N2)cc1OC ZINC000020601926 555842568 /nfs/dbraw/zinc/84/25/68/555842568.db2.gz XPRVNINOZFUJAL-JXXFODFXSA-N 1 0 479.503 3.481 40 0 JGABRO CCCOc1ccc(N2C(=O)C[C@@H]([NH2+]CC3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1 ZINC000015023278 555864281 /nfs/dbraw/zinc/86/42/81/555864281.db2.gz CWORZTZRSSZOOP-JOCHJYFZSA-N 1 0 451.571 3.020 40 0 JGABRO COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CC[NH+](C3CCCC3)CC2)c(OC)c1 ZINC000022929195 555981295 /nfs/dbraw/zinc/98/12/95/555981295.db2.gz HEVWPDBKRMBOHB-VWLOTQADSA-N 1 0 462.598 3.388 40 0 JGABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000024277771 556128249 /nfs/dbraw/zinc/12/82/49/556128249.db2.gz RHXSNRMMFXABLW-OAQYLSRUSA-N 1 0 461.653 3.451 40 0 JGABRO 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Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035377221 569685092 /nfs/dbraw/zinc/68/50/92/569685092.db2.gz QXJCLJRQEOEYMA-ZVVFGRKBSA-N 1 0 480.362 3.497 40 0 JGABRO COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CC[NH+](Cc4cccs4)CC3)O2)cc1 ZINC000096036682 569732254 /nfs/dbraw/zinc/73/22/54/569732254.db2.gz WAEXHTWAYWIYHE-NRFANRHFSA-N 1 0 452.580 3.160 40 0 JGABRO Cn1cc(-c2cnc(NCc3ccccc3)nc2)cc1C(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000096147613 569736515 /nfs/dbraw/zinc/73/65/15/569736515.db2.gz OOFVDRDINQXZKH-UHFFFAOYSA-N 1 0 453.550 3.452 40 0 JGABRO CCCOc1ccc(N2C(=O)C[C@H]([NH2+]CC3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1 ZINC000096835204 569743361 /nfs/dbraw/zinc/74/33/61/569743361.db2.gz CWORZTZRSSZOOP-QFIPXVFZSA-N 1 0 451.571 3.020 40 0 JGABRO CSCC[C@@H]1[NH2+][C@]2(c3ccccc3N(Cc3ccccc3Cl)C2=O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000100164636 569754308 /nfs/dbraw/zinc/75/43/08/569754308.db2.gz WVBGGEIQWSZQEL-QLBZUPSYSA-N 1 0 469.994 3.038 40 0 JGABRO 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Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)CC2)cc1 ZINC000224621661 569951181 /nfs/dbraw/zinc/95/11/81/569951181.db2.gz MMJOQQGKJVSKRN-UHFFFAOYSA-N 1 0 469.651 3.449 40 0 JGABRO C[C@@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000224630755 569951511 /nfs/dbraw/zinc/95/15/11/569951511.db2.gz LWXJFMUKUDOUPF-INIZCTEOSA-N 1 0 451.539 3.032 40 0 JGABRO COc1ccc(C)cc1N(CC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)S(C)(=O)=O ZINC000224654612 569952366 /nfs/dbraw/zinc/95/23/66/569952366.db2.gz DAJQEQKTSFKVSH-UHFFFAOYSA-N 1 0 459.612 3.072 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224669437 569953061 /nfs/dbraw/zinc/95/30/61/569953061.db2.gz VDSWCODJYDFQED-UHFFFAOYSA-N 1 0 471.623 3.396 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)C2)cc1 ZINC000224673746 569953178 /nfs/dbraw/zinc/95/31/78/569953178.db2.gz GXFVAQPUHCKMNT-HSZRJFAPSA-N 1 0 485.650 3.398 40 0 JGABRO C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224700190 569954067 /nfs/dbraw/zinc/95/40/67/569954067.db2.gz KKSXBWSCGXCHRO-LJQANCHMSA-N 1 0 459.612 3.152 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)CC2)cc1 ZINC000224704133 569954212 /nfs/dbraw/zinc/95/42/12/569954212.db2.gz UJOHLVLLOVYMLQ-UHFFFAOYSA-N 1 0 485.650 3.398 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCC1)c1cccc(Br)c1 ZINC000224765056 569956679 /nfs/dbraw/zinc/95/66/79/569956679.db2.gz ZYKJSYVLMIUNGK-UHFFFAOYSA-N 1 0 480.428 3.127 40 0 JGABRO Cc1c(Cl)cccc1N(CC(=O)NCc1ccccc1C[NH+]1CCCC1)S(C)(=O)=O ZINC000224766200 569956716 /nfs/dbraw/zinc/95/67/16/569956716.db2.gz HNQNYBWQUXGNEM-UHFFFAOYSA-N 1 0 450.004 3.327 40 0 JGABRO C[C@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000224775182 569957084 /nfs/dbraw/zinc/95/70/84/569957084.db2.gz FGAMVYLZRHHBLS-QGZVFWFLSA-N 1 0 450.004 3.407 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000224777944 569957166 /nfs/dbraw/zinc/95/71/66/569957166.db2.gz YKEGPEREXURMRZ-UHFFFAOYSA-N 1 0 457.596 3.006 40 0 JGABRO CN(CC(=O)NCc1ccccc1C[NH+]1CCCC1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000224792214 569957784 /nfs/dbraw/zinc/95/77/84/569957784.db2.gz FDYPXBNACOCSBC-UHFFFAOYSA-N 1 0 451.592 3.373 40 0 JGABRO C[C@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000224795008 569957919 /nfs/dbraw/zinc/95/79/19/569957919.db2.gz YQIHWJWNFKQJGG-MRXNPFEDSA-N 1 0 451.539 3.032 40 0 JGABRO CS(=O)(=O)N(CCCC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1ccc2c(c1)OCO2 ZINC000224827304 569959387 /nfs/dbraw/zinc/95/93/87/569959387.db2.gz LZVRZXKETWGFPC-UHFFFAOYSA-N 1 0 487.622 3.264 40 0 JGABRO C[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000224844367 569960033 /nfs/dbraw/zinc/96/00/33/569960033.db2.gz CDTDTFAACIFDGH-KRWDZBQOSA-N 1 0 465.566 3.422 40 0 JGABRO C[NH+]1CCC(Oc2ccc(NC(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1 ZINC000225863731 570025393 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/nfs/dbraw/zinc/11/48/86/570114886.db2.gz DVDLKPUHSYVWTR-UHFFFAOYSA-N 1 0 471.048 3.414 40 0 JGABRO COc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 ZINC000409062320 570114940 /nfs/dbraw/zinc/11/49/40/570114940.db2.gz RSMIVMBWBLXZPH-ZEQRLZLVSA-O 1 0 477.972 3.431 40 0 JGABRO C[NH+]1CCN(c2ccc(NC(=O)c3cc([C@H]4CCN(C(=O)c5ccc(F)cc5)C4)[nH]n3)cc2)CC1 ZINC000257223350 570115012 /nfs/dbraw/zinc/11/50/12/570115012.db2.gz DWYIKLSFQBCSOM-IBGZPJMESA-N 1 0 476.556 3.183 40 0 JGABRO CN(C)C(=O)c1cnn2c1nccc2[C@@H]1CCCCN1C(=O)COc1ccc(C[NH+]2CCCC2)cc1 ZINC000257238753 570119746 /nfs/dbraw/zinc/11/97/46/570119746.db2.gz HMKBDPHGFAGHPO-QHCPKHFHSA-N 1 0 490.608 3.160 40 0 JGABRO COc1cc(C[N@H+](CCCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)ccc1OCCO ZINC000257240225 570120283 /nfs/dbraw/zinc/12/02/83/570120283.db2.gz HSQKOKXIKWWVAU-QFIPXVFZSA-N 1 0 478.589 3.420 40 0 JGABRO O=C(CC[NH+]1CCN(c2cccc(Cl)c2)CC1)N1CC[C@@]2(C1)CN(c1ccccc1)C(=O)O2 ZINC000257254241 570124513 /nfs/dbraw/zinc/12/45/13/570124513.db2.gz KCHYEXWKVLHNBT-RUZDIDTESA-N 1 0 468.985 3.480 40 0 JGABRO C[N@H+](Cc1ccc(C(C)(C)C)cc1OCc1ccccc1)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O ZINC000257259281 570126013 /nfs/dbraw/zinc/12/60/13/570126013.db2.gz KXQJLXJMXFSDFS-FKCDAAJZSA-N 1 0 465.638 3.319 40 0 JGABRO Cn1cc(-c2ccc(C(=O)N3CC[N@H+](Cc4ccccc4)C[C@H](Cc4cnccn4)C3)cn2)cn1 ZINC000257268119 570128993 /nfs/dbraw/zinc/12/89/93/570128993.db2.gz MKHRXXRWXVNSEZ-QFIPXVFZSA-N 1 0 467.577 3.089 40 0 JGABRO COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCCCN3CCOCC3)CCCO2)cc1 ZINC000257269464 570129441 /nfs/dbraw/zinc/12/94/41/570129441.db2.gz MQAZKQALKIVFBD-SANMLTNESA-N 1 0 456.558 3.432 40 0 JGABRO COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCN3CC[NH+](C)CC3)CCOCC2)cc1 ZINC000257279255 570132468 /nfs/dbraw/zinc/13/24/68/570132468.db2.gz OFTQGRDOKKJPOV-UHFFFAOYSA-N 1 0 469.601 3.204 40 0 JGABRO O=C(NC1CCCC1)c1cc([C@@H]2CCCCN2C(=O)C2CC[NH+](Cc3ccncc3)CC2)n[nH]1 ZINC000257280225 570132844 /nfs/dbraw/zinc/13/28/44/570132844.db2.gz OJZUGFXQQCCIPG-DEOSSOPVSA-N 1 0 464.614 3.443 40 0 JGABRO C[N@H+](Cc1ccc(F)cc1)C[C@@]1(O)CCN(C(=O)C2(Cc3ccc(F)cc3)CCOCC2)C1 ZINC000257286251 570134504 /nfs/dbraw/zinc/13/45/04/570134504.db2.gz PKXDLLQYWFDOPV-SANMLTNESA-N 1 0 458.549 3.400 40 0 JGABRO COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000257287966 570135010 /nfs/dbraw/zinc/13/50/10/570135010.db2.gz PSFVPAVTFKXQIF-FZBZCGEPSA-N 1 0 478.593 3.192 40 0 JGABRO COc1ccc(NC(C)=O)cc1CNC(=O)CN1CCN(C)[C@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000257298463 570137902 /nfs/dbraw/zinc/13/79/02/570137902.db2.gz RLTFYMOJLHPZID-NRFANRHFSA-N 1 0 478.515 3.277 40 0 JGABRO COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCN3CCOCC3)CCOCC2)cc1 ZINC000257300775 570138604 /nfs/dbraw/zinc/13/86/04/570138604.db2.gz RVQCNLQNNNMINU-UHFFFAOYSA-N 1 0 456.558 3.289 40 0 JGABRO COc1ccc(C[N@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2ccncc2)cc1 ZINC000257312255 570142121 /nfs/dbraw/zinc/14/21/21/570142121.db2.gz UNBIIFRCZJVCAS-NGSHPTGOSA-N 1 0 465.525 3.041 40 0 JGABRO Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCC[N@@H+](Cc3cnn(C)c3)C2)ccc1Cl ZINC000257313102 570142426 /nfs/dbraw/zinc/14/24/26/570142426.db2.gz URBCXRQTVSXEDU-XMMPIXPASA-N 1 0 461.006 3.292 40 0 JGABRO C[N@@H+](Cc1cccc(CN2CCOCC2)c1)C[C@@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257330224 570147615 /nfs/dbraw/zinc/14/76/15/570147615.db2.gz XNLZRQBSOSVFEW-HXUWFJFHSA-N 1 0 462.516 3.380 40 0 JGABRO CN1CCN(C(=O)C[C@H]2CN(C(=O)Cc3cccc(Cl)c3)CC[C@@H]2Oc2ccccc2)CC1 ZINC000257331127 570147781 /nfs/dbraw/zinc/14/77/81/570147781.db2.gz XRMWRDYYQNAWJW-URXFXBBRSA-N 1 0 470.013 3.343 40 0 JGABRO C[NH+](C)CCNc1nc(Nc2ccc(I)cc2Cl)cc(-c2ccccn2)n1 ZINC000328986312 570180689 /nfs/dbraw/zinc/18/06/89/570180689.db2.gz HXBKZAGNUARLJU-UHFFFAOYSA-N 1 0 494.768 3.358 40 0 JGABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2cc3ccccc3o2)c1 ZINC000408571715 570204804 /nfs/dbraw/zinc/20/48/04/570204804.db2.gz DDYWNTYDLXRPPO-UHFFFAOYSA-N 1 0 452.536 3.098 40 0 JGABRO O=C(C[NH+]1CCC(n2nnc3cc(F)ccc32)CC1)Nc1cccc(I)c1 ZINC000001380805 194113203 /nfs/dbraw/zinc/11/32/03/194113203.db2.gz UWYFSVFPJCSJHG-UHFFFAOYSA-N 1 0 479.297 3.451 40 0 JGABRO C[NH+](C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(F)cc1 ZINC000012709952 195094382 /nfs/dbraw/zinc/09/43/82/195094382.db2.gz HKVLGTVCLFNGHS-UHFFFAOYSA-N 1 0 454.502 3.424 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@@H]1c1ccc(F)cc1 ZINC000020674734 195199481 /nfs/dbraw/zinc/19/94/81/195199481.db2.gz IFCDFGHEYKBSFX-VQTJNVASSA-N 1 0 458.921 3.008 40 0 JGABRO COc1ccc(CN2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)cc1C[NH+]1CCCC1 ZINC000057773354 195359412 /nfs/dbraw/zinc/35/94/12/195359412.db2.gz QVUHJSOHCBDTBD-UHFFFAOYSA-N 1 0 478.593 3.076 40 0 JGABRO CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCCN2CCOCC2)Cc2cn(Cc3ccccn3)c3cccc1c23 ZINC000049171660 519282233 /nfs/dbraw/zinc/28/22/33/519282233.db2.gz WQWASSVMSSWOOU-DQEYMECFSA-N 1 0 475.637 3.135 40 0 biogenic,in-vitro JGABRO CCOCCCNC(=S)N(CC[NH+]1CCCC1)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000006195260 519896215 /nfs/dbraw/zinc/89/62/15/519896215.db2.gz QIQUITDEQNQRHE-UHFFFAOYSA-N 1 0 460.644 3.126 40 0 JGABRO CCOc1c(Br)cc(Br)cc1C[NH2+]CCSc1nnnn1C ZINC000016688072 520591859 /nfs/dbraw/zinc/59/18/59/520591859.db2.gz DINSWQJGAJPVKD-UHFFFAOYSA-N 1 0 451.188 3.016 40 0 JGABRO CCOc1ccccc1N(CC(=O)NCCC[NH+](C)C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000013649035 521513085 /nfs/dbraw/zinc/51/30/85/521513085.db2.gz BNSIFWAEQOAGFM-UHFFFAOYSA-N 1 0 453.992 3.002 40 0 JGABRO CN(Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCN(c3ccccn3)CC2)no1)c1ccccc1 ZINC000012482823 523170601 /nfs/dbraw/zinc/17/06/01/523170601.db2.gz FUIYRYNVIGLUAN-GOTSBHOMSA-N 1 0 488.636 3.213 40 0 biogenic,in-vitro JGABRO COCCN1CCN(C(=O)[C@@H]2Cc3cn(Cc4cc(C)on4)c4cccc(c34)[C@H](CC(C)C)[NH2+]2)CC1 ZINC000049171930 523849255 /nfs/dbraw/zinc/84/92/55/523849255.db2.gz CSEDIEMTBROLCC-DQEYMECFSA-N 1 0 493.652 3.378 40 0 biogenic,in-vitro JGABRO COc1ccccc1N1C(=O)[C@H]2[C@@H](C)[NH2+][C@@]3(c4ccccc4N(Cc4ccc(F)cc4)C3=O)[C@@H]2C1=O ZINC000012417449 524534928 /nfs/dbraw/zinc/53/49/28/524534928.db2.gz RJHHXLKNASKUTO-CQKMVRIZSA-N 1 0 485.515 3.374 40 0 JGABRO Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)CC2)cc1 ZINC000044872695 524632726 /nfs/dbraw/zinc/63/27/26/524632726.db2.gz BLJKCWXWCVLXCR-UHFFFAOYSA-N 1 0 469.651 3.449 40 0 JGABRO COc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 ZINC000006135719 524664791 /nfs/dbraw/zinc/66/47/91/524664791.db2.gz HQKKFLYODJJBTI-UHFFFAOYSA-N 1 0 482.606 3.459 40 0 JGABRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)C1 ZINC000020106636 525208687 /nfs/dbraw/zinc/20/86/87/525208687.db2.gz PUMAVXZZBNJELP-RTBURBONSA-N 1 0 470.079 3.366 40 0 JGABRO O=C(NCCC[NH+]1CCCCC1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 ZINC000022517459 527663672 /nfs/dbraw/zinc/66/36/72/527663672.db2.gz WDXMOAMWDYMZDT-UHFFFAOYSA-N 1 0 460.015 3.013 40 0 JGABRO COc1ccccc1CNC(=O)[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1 ZINC000003838706 554470825 /nfs/dbraw/zinc/47/08/25/554470825.db2.gz IXBDOEPVGCSZRH-ZTCOLXNVSA-N 1 0 451.615 3.436 40 0 biogenic,in-vitro JGABRO CCCCC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC1 ZINC000009291188 555065453 /nfs/dbraw/zinc/06/54/53/555065453.db2.gz SUYKICGEJPGQMO-UHFFFAOYSA-N 1 0 479.412 3.091 40 0 JGABRO O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCC1 ZINC000013612820 555535079 /nfs/dbraw/zinc/53/50/79/555535079.db2.gz DMHJSBWNDSKCBI-UHFFFAOYSA-N 1 0 480.428 3.247 40 0 JGABRO CCOc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCC2)c2ccc(F)cc2)cc1 ZINC000013646405 555550835 /nfs/dbraw/zinc/55/08/35/555550835.db2.gz AEAMDHXXNWKFKA-UHFFFAOYSA-N 1 0 463.575 3.022 40 0 JGABRO CCC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc(C)cc(C)c3[nH]c2=O)CC1 ZINC000019941663 555560925 /nfs/dbraw/zinc/56/09/25/555560925.db2.gz OHRWBTXEBMAVLC-VWLOTQADSA-N 1 0 489.599 3.436 40 0 JGABRO COc1ccc(C)cc1N(CC(=O)NCCC[NH+]1CCCC1)S(=O)(=O)c1ccc(C)cc1 ZINC000013670450 555561057 /nfs/dbraw/zinc/56/10/57/555561057.db2.gz KLOAACXTXGHYAT-UHFFFAOYSA-N 1 0 459.612 3.109 40 0 JGABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2ccccc2)cc1OC ZINC000013674904 555566074 /nfs/dbraw/zinc/56/60/74/555566074.db2.gz KEFYCIPZFFZJJL-UHFFFAOYSA-N 1 0 489.638 3.137 40 0 JGABRO Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCC[NH+]3CCC(C)CC3)Oc3ccccc32)cc1 ZINC000013675596 555566532 /nfs/dbraw/zinc/56/65/32/555566532.db2.gz QEFNCUFMQXMRRI-DEOSSOPVSA-N 1 0 471.623 3.190 40 0 JGABRO CCOc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCC2)c2ccccc2)cc1 ZINC000010278245 555671686 /nfs/dbraw/zinc/67/16/86/555671686.db2.gz BXQYYCGCJVVXGE-UHFFFAOYSA-N 1 0 459.612 3.273 40 0 JGABRO COc1ccc(N(CC(=O)NCCC[NH+]2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000010450063 555716764 /nfs/dbraw/zinc/71/67/64/555716764.db2.gz LOXZVYSJIAZHDP-UHFFFAOYSA-N 1 0 480.030 3.454 40 0 JGABRO CSCC[C@H]1[NH2+][C@]2(c3ccccc3N(Cc3ccccc3Cl)C2=O)[C@@H]2C(=O)N(C)C(=O)[C@@H]12 ZINC000015320377 555897931 /nfs/dbraw/zinc/89/79/31/555897931.db2.gz WVBGGEIQWSZQEL-OKFYXZINSA-N 1 0 469.994 3.038 40 0 JGABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2ccc(C(C)C)cc2)cc1 ZINC000022829514 555955768 /nfs/dbraw/zinc/95/57/68/555955768.db2.gz PFWPSSCZLCUEEF-UHFFFAOYSA-N 1 0 486.682 3.067 40 0 JGABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000024277778 556128244 /nfs/dbraw/zinc/12/82/44/556128244.db2.gz RHXSNRMMFXABLW-NRFANRHFSA-N 1 0 461.653 3.451 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3C[NH+]3CCCC3)CC2)cc1 ZINC000027021411 556270981 /nfs/dbraw/zinc/27/09/81/556270981.db2.gz DEGKDJCPTRXZAL-UHFFFAOYSA-N 1 0 471.623 3.008 40 0 JGABRO Cc1c([N+]2=C3CCCN3[C@@](O)(c3ccc(Br)cc3)C2)c(=O)n(-c2ccccc2)n1C ZINC000027525047 556287493 /nfs/dbraw/zinc/28/74/93/556287493.db2.gz BTJUCOAOWPXJEY-QHCPKHFHSA-N 1 0 468.375 3.117 40 0 JGABRO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CC[NH+](CC)CC3)cc2c1 ZINC000019527942 556351852 /nfs/dbraw/zinc/35/18/52/556351852.db2.gz PPVMHMWJGCIVAO-HSZRJFAPSA-N 1 0 465.602 3.145 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3C[NH+]3CCCC3)C2)cc1 ZINC000030556872 556367030 /nfs/dbraw/zinc/36/70/30/556367030.db2.gz MGGBCOOYMLEBED-QFIPXVFZSA-N 1 0 471.623 3.008 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1cccc(Cl)c1 ZINC000030551981 556367037 /nfs/dbraw/zinc/36/70/37/556367037.db2.gz MLVRWJBZRVONMV-UHFFFAOYSA-N 1 0 450.004 3.408 40 0 JGABRO COC(=O)[C@H]1C([O-])=NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1ccco1 ZINC000019818107 556385255 /nfs/dbraw/zinc/38/52/55/556385255.db2.gz USOKDXWCFCIGTB-DHIUTWEWSA-N 1 0 472.545 3.003 40 0 JGABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000031527207 556398805 /nfs/dbraw/zinc/39/88/05/556398805.db2.gz KGRZGISNRQQMLJ-QHCPKHFHSA-N 1 0 455.624 3.390 40 0 JGABRO O=C(NCCC[N@@H+]1CCc2ccccc2C1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000032400898 556435005 /nfs/dbraw/zinc/43/50/05/556435005.db2.gz AQJDKTWQCOOZOR-NRFANRHFSA-N 1 0 476.042 3.305 40 0 JGABRO CC(C)CNc1nc(N2CC[NH+](C[C@H]3CCCOC3)CC2)ncc1C(=O)NCc1ccccc1 ZINC000072115032 569699608 /nfs/dbraw/zinc/69/96/08/569699608.db2.gz PPANZCQXFYBGHN-JOCHJYFZSA-N 1 0 466.630 3.023 40 0 in-vitro JGABRO COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2([NH2+][C@H]3Cc3c[nH]c4ccccc34)C(=O)Nc3ccccc32)cc1 ZINC000035804987 569711424 /nfs/dbraw/zinc/71/14/24/569711424.db2.gz VUIFWAPGQXOTCO-VVEDBRRQSA-N 1 0 492.535 3.344 40 0 JGABRO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000101076023 569781518 /nfs/dbraw/zinc/78/15/18/569781518.db2.gz QXJCLJRQEOEYMA-PLOUGOBLSA-N 1 0 480.362 3.497 40 0 JGABRO CC(C)c1ccc(OCCOC[C@@H](O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000040373312 569824279 /nfs/dbraw/zinc/82/42/79/569824279.db2.gz VENYFLDMBXIJFA-QHCPKHFHSA-N 1 0 456.583 3.113 40 0 JGABRO CCOc1ccc(N([C@H](C)C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(C)(=O)=O)cc1 ZINC000044857324 569839350 /nfs/dbraw/zinc/83/93/50/569839350.db2.gz XCDPAZWVFPMYQF-LJQANCHMSA-N 1 0 459.612 3.152 40 0 JGABRO COc1ccc(N([C@H](C)C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(C)(=O)=O)cc1 ZINC000044873880 569839654 /nfs/dbraw/zinc/83/96/54/569839654.db2.gz OQQPTHJOEJWAAZ-LJQANCHMSA-N 1 0 459.612 3.152 40 0 JGABRO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3C[NH+]3CCCC3)C2)cc1 ZINC000195604929 569873612 /nfs/dbraw/zinc/87/36/12/569873612.db2.gz FLLLSBJBIYMETA-QHCPKHFHSA-N 1 0 455.624 3.308 40 0 JGABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218180796 569882933 /nfs/dbraw/zinc/88/29/33/569882933.db2.gz DKLCGCTWOJINTF-XQBPLPMBSA-N 1 0 480.970 3.231 40 0 JGABRO CS(=O)(=O)N(CCCC(=O)NCCC[N@@H+]1CCc2ccccc2C1)c1ccc(F)c(F)c1 ZINC000223287819 569906231 /nfs/dbraw/zinc/90/62/31/569906231.db2.gz FKMQCEJHWJNOBW-UHFFFAOYSA-N 1 0 465.566 3.076 40 0 JGABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1CCC[NH+]1CCOCC1 ZINC000223304372 569906726 /nfs/dbraw/zinc/90/67/26/569906726.db2.gz UZZSQOPLOVCLRB-GPUOULLFSA-N 1 0 483.682 3.374 40 0 JGABRO CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000223975265 569929120 /nfs/dbraw/zinc/92/91/20/569929120.db2.gz NRUDOZKQEWNVJO-UHFFFAOYSA-N 1 0 463.625 3.141 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(C(F)(F)F)cc1 ZINC000224507848 569946680 /nfs/dbraw/zinc/94/66/80/569946680.db2.gz IKJWDKHMTMHMED-UHFFFAOYSA-N 1 0 469.529 3.384 40 0 JGABRO C[C@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000224509575 569946742 /nfs/dbraw/zinc/94/67/42/569946742.db2.gz RXLZKEFDCWIGNL-MRXNPFEDSA-N 1 0 451.539 3.032 40 0 JGABRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O ZINC000224510387 569946763 /nfs/dbraw/zinc/94/67/63/569946763.db2.gz BYYYYCJLXZNINY-QHCPKHFHSA-N 1 0 459.612 3.152 40 0 JGABRO Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)C2)cc1 ZINC000224520076 569947081 /nfs/dbraw/zinc/94/70/81/569947081.db2.gz BOYQRTLWNLUABE-HSZRJFAPSA-N 1 0 455.624 3.308 40 0 JGABRO COc1ccc(N([C@@H](C)C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(C)(=O)=O)cc1OC ZINC000224528224 569947303 /nfs/dbraw/zinc/94/73/03/569947303.db2.gz GFUFOPWNBQEDCR-IBGZPJMESA-N 1 0 489.638 3.161 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCC2)c1)c1ccc(Br)cc1 ZINC000224599010 569950066 /nfs/dbraw/zinc/95/00/66/569950066.db2.gz JQJZAVBPBDXZSI-UHFFFAOYSA-N 1 0 480.428 3.127 40 0 JGABRO COc1cccc(N(CCCC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(C)(=O)=O)c1 ZINC000224633083 569951611 /nfs/dbraw/zinc/95/16/11/569951611.db2.gz XFSCZJWWNLVMEA-UHFFFAOYSA-N 1 0 459.612 3.154 40 0 JGABRO COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)c1 ZINC000224689352 569953628 /nfs/dbraw/zinc/95/36/28/569953628.db2.gz WCSONDHCPMIDDT-IBGZPJMESA-N 1 0 489.638 3.161 40 0 JGABRO Cc1cc(Cl)ccc1N(CC(=O)NCc1ccccc1C[NH+]1CCCC1)S(C)(=O)=O ZINC000224766071 569956727 /nfs/dbraw/zinc/95/67/27/569956727.db2.gz TUASAXSZAVQREB-UHFFFAOYSA-N 1 0 450.004 3.327 40 0 JGABRO COc1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(C)(=O)=O)cc1Cl ZINC000224766324 569956751 /nfs/dbraw/zinc/95/67/51/569956751.db2.gz WDEKEORKVFIBFI-UHFFFAOYSA-N 1 0 466.003 3.027 40 0 JGABRO C[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000224772157 569956934 /nfs/dbraw/zinc/95/69/34/569956934.db2.gz WBUWVSZWSKIZPT-KRWDZBQOSA-N 1 0 450.004 3.407 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1ccc(F)c(F)c1 ZINC000224823653 569959274 /nfs/dbraw/zinc/95/92/74/569959274.db2.gz KSBSPCMZXWMJBP-UHFFFAOYSA-N 1 0 451.539 3.033 40 0 JGABRO Cc1ccc(C)c(N(CC(=O)NCc2ccccc2C[NH+]2CCCCC2)S(=O)(=O)N(C)C)c1 ZINC000224829094 569959464 /nfs/dbraw/zinc/95/94/64/569959464.db2.gz TUECQYRGRGXJTB-UHFFFAOYSA-N 1 0 472.655 3.219 40 0 JGABRO COc1ccc(N([C@@H](C)C(=O)NCc2ccccc2C[NH+]2CCCCC2)S(C)(=O)=O)cc1OC ZINC000224843456 569959959 /nfs/dbraw/zinc/95/99/59/569959959.db2.gz LUNJFRXNYDNLLX-IBGZPJMESA-N 1 0 489.638 3.161 40 0 JGABRO C[NH+](C)CCOc1ccc(NC(=O)C2(C)COC(c3ccc(Br)cc3)OC2)cn1 ZINC000225919036 570027585 /nfs/dbraw/zinc/02/75/85/570027585.db2.gz LSOHONJODJMKKB-UHFFFAOYSA-N 1 0 464.360 3.475 40 0 JGABRO COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CC[N@@H+]4CCC[C@H]4C3)c(=O)[nH]c2cc1OC ZINC000253499068 570100893 /nfs/dbraw/zinc/10/08/93/570100893.db2.gz NUGQPAPOYADQDD-YADARESESA-N 1 0 493.612 3.319 40 0 JGABRO O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@H]21 ZINC000257198637 570107433 /nfs/dbraw/zinc/10/74/33/570107433.db2.gz FEXNMOZXUCJPAI-PRLAPGDWSA-N 1 0 458.672 3.134 40 0 JGABRO O=C1CO[C@@]2(CN1c1ccc(F)cc1)CCC[N@H+](Cc1ccnc(N3CCCCC3)n1)CC2 ZINC000257200471 570107833 /nfs/dbraw/zinc/10/78/33/570107833.db2.gz ADMBGNVQYVSQNX-VWLOTQADSA-N 1 0 453.562 3.394 40 0 JGABRO Cc1cc(Oc2ccc(C(N)=O)cc2)nc(C2CCN(Cc3ccnc(N4CCCC4)n3)CC2)n1 ZINC000257203283 570108768 /nfs/dbraw/zinc/10/87/68/570108768.db2.gz APIVUEPLAVJHJO-UHFFFAOYSA-N 1 0 473.581 3.446 40 0 JGABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 ZINC000409053764 570110893 /nfs/dbraw/zinc/11/08/93/570110893.db2.gz HQJINHGEWBPUIL-TYDGBJDKSA-O 1 0 474.537 3.037 40 0 JGABRO C[NH+](C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)CCOc3ccccc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O ZINC000257212200 570111770 /nfs/dbraw/zinc/11/17/70/570111770.db2.gz CCIGFBBYNXODAP-YYIWULBPSA-N 1 0 496.648 3.109 40 0 JGABRO COc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2OC)cc1 ZINC000409056745 570112087 /nfs/dbraw/zinc/11/20/87/570112087.db2.gz IDZDBORZXJNAHT-WAUWHALJSA-O 1 0 464.929 3.373 40 0 JGABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 ZINC000409057584 570112543 /nfs/dbraw/zinc/11/25/43/570112543.db2.gz KDFLXCBLBNGFAQ-JWQCQUIFSA-O 1 0 457.554 3.086 40 0 JGABRO COc1ccc([C@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 ZINC000409057592 570112546 /nfs/dbraw/zinc/11/25/46/570112546.db2.gz KDFLXCBLBNGFAQ-RPBOFIJWSA-O 1 0 457.554 3.086 40 0 JGABRO COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)cc1OC ZINC000409057718 570112569 /nfs/dbraw/zinc/11/25/69/570112569.db2.gz LWMYQCWNKCZEAA-SMAHKZHFSA-O 1 0 458.538 3.337 40 0 JGABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409058424 570112879 /nfs/dbraw/zinc/11/28/79/570112879.db2.gz NCNPYSIKKZNFEG-UJYVDFKESA-O 1 0 494.955 3.382 40 0 JGABRO CCn1c2ccc(NC(=O)CN3CC[C@@]4(CCCO4)[C@@H](OCc4ccccc4)C3)cc2oc1=O ZINC000257222913 570114779 /nfs/dbraw/zinc/11/47/79/570114779.db2.gz DVDBLVVQZJTSLV-OZXSUGGESA-N 1 0 465.550 3.393 40 0 JGABRO CCn1c2ccc(NC(=O)CN3CC[C@]4(CCCO4)[C@H](OCc4ccccc4)C3)cc2oc1=O ZINC000257222914 570114843 /nfs/dbraw/zinc/11/48/43/570114843.db2.gz DVDBLVVQZJTSLV-ZEQKJWHPSA-N 1 0 465.550 3.393 40 0 JGABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000409062517 570115054 /nfs/dbraw/zinc/11/50/54/570115054.db2.gz VYTCKFNVKBNKBU-WAUWHALJSA-O 1 0 464.929 3.373 40 0 JGABRO O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@]2(CN(Cc3ccccc3)C(=O)CO2)CC1 ZINC000257223900 570115261 /nfs/dbraw/zinc/11/52/61/570115261.db2.gz DZKICIKZLHVFAN-HHHXNRCGSA-N 1 0 458.562 3.355 40 0 JGABRO COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@@H]2c2ccc(CNC(=O)c3cccnc3)cc2)cc1 ZINC000257237123 570119301 /nfs/dbraw/zinc/11/93/01/570119301.db2.gz HFHGXWKELXJKHI-FTJBHMTQSA-N 1 0 472.589 3.024 40 0 JGABRO CSCC[C@@H]([NH3+])C(=O)N1CCC2(CC1)CO[C@@]1(C)CC[C@H]3OC(C)(C)[C@H](O)CC[C@]3(C)O[C@@H]1C2 ZINC000257243433 570121052 /nfs/dbraw/zinc/12/10/52/570121052.db2.gz IGXVWCWZBFVLIP-BOUDZANMSA-N 1 0 498.730 3.111 40 0 JGABRO Cc1nccn1-c1cccc([C@@H]2CCCN2CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)n1 ZINC000257261222 570126729 /nfs/dbraw/zinc/12/67/29/570126729.db2.gz LGFWBXZXSBVBNB-DEOSSOPVSA-N 1 0 459.598 3.103 40 0 JGABRO CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1cccc(Oc3ncccn3)c1)C2 ZINC000257270191 570129667 /nfs/dbraw/zinc/12/96/67/570129667.db2.gz MTCQVPGCLQUUGZ-OASJLCFRSA-N 1 0 471.561 3.293 40 0 JGABRO Cc1nc(NC(=O)CN2CC[N@H+](Cc3ccccc3)C[C@@H](Cc3cc(N(C)C)ncn3)C2)sc1C ZINC000257271317 570129965 /nfs/dbraw/zinc/12/99/65/570129965.db2.gz MXUYREPIRVNTIM-JOCHJYFZSA-N 1 0 493.681 3.231 40 0 JGABRO CCn1c2ccc(NC(=O)CN3CC[N@H+](C)C[C@@H](Cc4cncc5ccccc54)C3)cc2oc1=O ZINC000257274751 570131051 /nfs/dbraw/zinc/13/10/51/570131051.db2.gz NMLWYNOGSGHKNQ-LJQANCHMSA-N 1 0 473.577 3.207 40 0 JGABRO Cc1noc(C)c1CC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[N@H+](C)Cc1ccccc1 ZINC000257278604 570132362 /nfs/dbraw/zinc/13/23/62/570132362.db2.gz OCXBAXTYDJNSBB-OSNGURLVSA-N 1 0 467.541 3.171 40 0 JGABRO C[NH+]1CCN(c2cc(C(=O)N3CCC[C@@H](c4cncc(Oc5ccccc5)n4)C3)ccn2)CC1 ZINC000257298694 570138009 /nfs/dbraw/zinc/13/80/09/570138009.db2.gz RMXMMECPISHIAK-OAQYLSRUSA-N 1 0 458.566 3.436 40 0 JGABRO CC(=O)N[C@]12CN(C(=O)c3cccc(Oc4ncccn4)c3)[C@H](c3ccccc3)[C@H]1CC[N@@H+](C)C2 ZINC000257302570 570139255 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JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@H]1c1ccc(F)cc1 ZINC000020674737 195199430 /nfs/dbraw/zinc/19/94/30/195199430.db2.gz IFCDFGHEYKBSFX-UXHICEINSA-N 1 0 458.921 3.008 40 0 JGABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000021637833 195318641 /nfs/dbraw/zinc/31/86/41/195318641.db2.gz ZUQSTNPVWQSXLO-NRFANRHFSA-N 1 0 461.653 3.451 40 0 JGABRO O[C@H]1CC[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@@H]1C[NH2+]Cc1ccccc1 ZINC000096296057 130051746 /nfs/dbraw/zinc/05/17/46/130051746.db2.gz SSQUQLMJWZOGST-RZDMPUFOSA-N 1 0 476.621 3.238 40 0 biogenic,in-vitro JGABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006193238 520621598 /nfs/dbraw/zinc/62/15/98/520621598.db2.gz KJKQGMCIRJBCMJ-UHFFFAOYSA-N 1 0 470.595 3.458 40 0 JGABRO CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000006089668 520758808 /nfs/dbraw/zinc/75/88/08/520758808.db2.gz JDMDWXDMIYOMRI-UHFFFAOYSA-N 1 0 488.595 3.483 40 0 JGABRO C[N@H+](CCc1ccccn1)[C@H]1[C@@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)O[C@@H](CO)[C@H]1O ZINC000020464719 522964973 /nfs/dbraw/zinc/96/49/73/522964973.db2.gz ARDFLTNFCDYTIN-WXIAYYLYSA-N 1 0 497.586 3.026 40 0 biogenic,in-vitro JGABRO COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CCCc1c2cc(F)cc(F)c2[nH]c1-c1ccccc1 ZINC000014953618 523896951 /nfs/dbraw/zinc/89/69/51/523896951.db2.gz OPNMQSFIGUSHDH-FQEVSTJZSA-N 1 0 485.535 3.357 40 0 in-vitro JGABRO COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2([NH2+][C@H]3C)c3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1 ZINC000012417308 524396129 /nfs/dbraw/zinc/39/61/29/524396129.db2.gz VUQHWNUXYMFITN-DEQDFGQZSA-N 1 0 485.515 3.374 40 0 JGABRO Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)CC2)c1 ZINC000044872689 524453245 /nfs/dbraw/zinc/45/32/45/524453245.db2.gz FMXRTGJOWUZGQT-UHFFFAOYSA-N 1 0 469.651 3.449 40 0 JGABRO COc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 ZINC000006135738 524664095 /nfs/dbraw/zinc/66/40/95/524664095.db2.gz NGOASAHUAISAJK-UHFFFAOYSA-N 1 0 454.552 3.026 40 0 JGABRO Cc1cc(Cl)ccc1N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(C)(=O)=O ZINC000044857308 524888697 /nfs/dbraw/zinc/88/86/97/524888697.db2.gz XHDHMDZMARBBRB-UHFFFAOYSA-N 1 0 450.004 3.327 40 0 JGABRO Cc1cc(Cn2cc3c4c2cccc4[C@H](CC(C)C)[NH2+][C@H](C(=O)NCCN2CCOCC2)C3)no1 ZINC000049171893 524923523 /nfs/dbraw/zinc/92/35/23/524923523.db2.gz OEOZMZPYJJDYSM-ZEQRLZLVSA-N 1 0 479.625 3.036 40 0 biogenic,in-vitro JGABRO Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)CC1 ZINC000044872684 525177343 /nfs/dbraw/zinc/17/73/43/525177343.db2.gz JUZAAYMGYVVWSQ-UHFFFAOYSA-N 1 0 469.651 3.449 40 0 JGABRO O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000033223361 526744487 /nfs/dbraw/zinc/74/44/87/526744487.db2.gz KNWKBRHJQBLYBG-UHFFFAOYSA-N 1 0 455.624 3.141 40 0 JGABRO O=C(NCCC[NH+]1CCCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 ZINC000044899954 527665723 /nfs/dbraw/zinc/66/57/23/527665723.db2.gz DLZDYURDSQUXDA-UHFFFAOYSA-N 1 0 456.052 3.264 40 0 JGABRO COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=S)NCCC[NH+](C)C)cc1 ZINC000006198534 554519739 /nfs/dbraw/zinc/51/97/39/554519739.db2.gz DULDKHRVIGQUMT-UHFFFAOYSA-N 1 0 468.623 3.374 40 0 JGABRO COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NCCC[NH+](C)C)cc1 ZINC000006198537 554519756 /nfs/dbraw/zinc/51/97/56/554519756.db2.gz IAYBSDRAPJSMAH-UHFFFAOYSA-N 1 0 482.606 3.094 40 0 JGABRO Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCC[NH+](C)C ZINC000006444208 554538289 /nfs/dbraw/zinc/53/82/89/554538289.db2.gz QRSFNNYHFKJSCC-UHFFFAOYSA-N 1 0 480.634 3.436 40 0 JGABRO Cc1ccc2cc(CN(CCCO)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 ZINC000013498572 555422053 /nfs/dbraw/zinc/42/20/53/555422053.db2.gz UJKNBNJQTIGSMD-DEOSSOPVSA-N 1 0 460.582 3.453 40 0 JGABRO COCCn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000013498819 555425039 /nfs/dbraw/zinc/42/50/39/555425039.db2.gz GFBSQVXZCUVJEX-DEOSSOPVSA-N 1 0 496.612 3.464 40 0 JGABRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)C1 ZINC000019932773 555550301 /nfs/dbraw/zinc/55/03/01/555550301.db2.gz MFLDILZCJIPQDY-AOHZBQACSA-N 1 0 463.688 3.145 40 0 JGABRO COc1ccc(C)cc1N(CC(=O)NCCC[NH+]1CCCCC1)S(=O)(=O)c1ccccc1 ZINC000013669423 555559365 /nfs/dbraw/zinc/55/93/65/555559365.db2.gz KOZXIXROQZMDBR-UHFFFAOYSA-N 1 0 459.612 3.191 40 0 JGABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCC2)c2ccc(Cl)cc2)cc1 ZINC000013669385 555559436 /nfs/dbraw/zinc/55/94/36/555559436.db2.gz MUPOGXKXNNBTQZ-UHFFFAOYSA-N 1 0 450.004 3.446 40 0 JGABRO CCC[NH+]1CCN([C@@H](c2nnnn2C(C)(C)CC)c2cc3cc(CC)ccc3[nH]c2=O)CC1 ZINC000019941436 555560564 /nfs/dbraw/zinc/56/05/64/555560564.db2.gz VHNHCWMMASZTSW-JOCHJYFZSA-N 1 0 451.619 3.339 40 0 JGABRO CCC[NH+]1CCN([C@@H](c2nnnn2Cc2ccccc2)c2cc3ccc(C)c(C)c3[nH]c2=O)CC1 ZINC000019941504 555560670 /nfs/dbraw/zinc/56/06/70/555560670.db2.gz INTYSQFMOJFTDA-RUZDIDTESA-N 1 0 471.609 3.297 40 0 JGABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2ccc(F)cc2)cc1 ZINC000010111228 555622440 /nfs/dbraw/zinc/62/24/40/555622440.db2.gz SSAHAYGPBFEBSP-UHFFFAOYSA-N 1 0 477.602 3.412 40 0 JGABRO O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCCC1 ZINC000010111258 555622453 /nfs/dbraw/zinc/62/24/53/555622453.db2.gz ILIMKBHDUDYPRB-UHFFFAOYSA-N 1 0 487.622 3.035 40 0 JGABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCCN1CCOCC1 ZINC000020098005 555632898 /nfs/dbraw/zinc/63/28/98/555632898.db2.gz WIALVCDQJPYQDS-DEOSSOPVSA-N 1 0 499.725 3.028 40 0 JGABRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)C1 ZINC000020106637 555640254 /nfs/dbraw/zinc/64/02/54/555640254.db2.gz PUMAVXZZBNJELP-KDURUIRLSA-N 1 0 470.079 3.366 40 0 JGABRO COc1ccc(Cl)cc1N(CC(=O)NCCC[NH+]1CCCC1)S(=O)(=O)c1ccccc1 ZINC000010450040 555716443 /nfs/dbraw/zinc/71/64/43/555716443.db2.gz NRSQLFGUSHRYSU-UHFFFAOYSA-N 1 0 466.003 3.146 40 0 JGABRO CC1CC[NH+](CCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)CC1 ZINC000010540600 555723960 /nfs/dbraw/zinc/72/39/60/555723960.db2.gz JVAWBNVMGQNRHJ-UHFFFAOYSA-N 1 0 469.957 3.363 40 0 JGABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2ccccc2)cc1 ZINC000010540644 555724248 /nfs/dbraw/zinc/72/42/48/555724248.db2.gz LCVUJILUZLDXKX-UHFFFAOYSA-N 1 0 459.612 3.129 40 0 JGABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2ccc(C)cc2)cc1 ZINC000010540668 555724254 /nfs/dbraw/zinc/72/42/54/555724254.db2.gz QZWAPXQIIDXKFI-UHFFFAOYSA-N 1 0 473.639 3.437 40 0 JGABRO C[C@@H](C(=O)NCCC[NH+]1CCC(C)CC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000010540887 555724296 /nfs/dbraw/zinc/72/42/96/555724296.db2.gz WPUQUTMXZCTWGZ-HNNXBMFYSA-N 1 0 450.432 3.386 40 0 JGABRO COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccccc2N2CC[NH+](C)CC2)c(F)c1F ZINC000014270073 555761248 /nfs/dbraw/zinc/76/12/48/555761248.db2.gz WJFJLYLDCLXPJG-UHFFFAOYSA-N 1 0 456.465 3.130 40 0 JGABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000015614113 555919454 /nfs/dbraw/zinc/91/94/54/555919454.db2.gz ZNQGJRQAJALYMU-UHFFFAOYSA-N 1 0 461.653 3.451 40 0 JGABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)N1CCN(c2ccccn2)CC1 ZINC000015673320 555932655 /nfs/dbraw/zinc/93/26/55/555932655.db2.gz KHODJXSGKPTPST-SFTDATJTSA-N 1 0 463.557 3.383 40 0 biogenic,in-vitro JGABRO CCOc1ccc([C@H](c2nnnn2Cc2ccc3c(c2)OCO3)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000022929699 555982024 /nfs/dbraw/zinc/98/20/24/555982024.db2.gz RGKLLHPLORGFQB-AREMUKBSSA-N 1 0 490.608 3.498 40 0 JGABRO COc1ccccc1-c1cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CNC(=O)c2ccc3c(c2)OCO3)n(C)n1 ZINC000012601980 556090283 /nfs/dbraw/zinc/09/02/83/556090283.db2.gz PSJASIDZUUKUEF-DSKINZAPSA-N 1 0 474.561 3.432 40 0 biogenic,in-vitro JGABRO COc1cc(COC[C@@H](O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc(OC)c1OC ZINC000026781584 556262908 /nfs/dbraw/zinc/26/29/08/556262908.db2.gz ZQHBOKXNCZFRDR-FQEVSTJZSA-N 1 0 450.963 3.066 40 0 JGABRO Cc1cccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](C4CCCCC4)CC3)c(=O)[nH]c12 ZINC000019236443 556337022 /nfs/dbraw/zinc/33/70/22/556337022.db2.gz YBMPGLRAKINCFV-WIOPSUGQSA-N 1 0 491.640 3.042 40 0 JGABRO S=C(NCCCN1CC[NH+](CCCNC(=S)Nc2ccccc2)CC1)Nc1ccccc1 ZINC000019690750 556360257 /nfs/dbraw/zinc/36/02/57/556360257.db2.gz QJMGPHFZZKILHK-UHFFFAOYSA-N 1 0 470.712 3.357 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@@H]1c1cccc(Cl)c1 ZINC000019817726 556384093 /nfs/dbraw/zinc/38/40/93/556384093.db2.gz UUEQHMLUKXKPJM-WOJBJXKFSA-N 1 0 458.921 3.008 40 0 JGABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000031525228 556398846 /nfs/dbraw/zinc/39/88/46/556398846.db2.gz BSQWVBDRPQGTIU-QHCPKHFHSA-N 1 0 455.624 3.390 40 0 JGABRO COc1c(O)c2c(cc1Oc1nnnn1-c1ccccc1)C[C@H]1[C@@H]3CCC(=O)C[C@@]23CC[N@@H+]1C ZINC000253504901 560038260 /nfs/dbraw/zinc/03/82/60/560038260.db2.gz NBRNLOSSJPLINM-XHNVNVPESA-N 1 0 461.522 3.036 40 0 biogenic,in-vitro JGABRO CS(=O)(=O)n1c(C(=O)N2CCN(c3cc[nH+]cc3)CC2)cc2c1c1ccccc1n2CC1CC1 ZINC000096146485 569736476 /nfs/dbraw/zinc/73/64/76/569736476.db2.gz BTDSHVYLZVXOSN-UHFFFAOYSA-N 1 0 477.590 3.171 40 0 JGABRO COc1ccc(N([C@H](C)C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(C)(=O)=O)cc1Cl ZINC000044871984 569839717 /nfs/dbraw/zinc/83/97/17/569839717.db2.gz AGSKGMVSIGVXOY-QGZVFWFLSA-N 1 0 480.030 3.415 40 0 JGABRO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)[C@@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000045285341 569839945 /nfs/dbraw/zinc/83/99/45/569839945.db2.gz GDRSPEDAPNAROY-SXWKCWPCSA-N 1 0 479.625 3.683 40 0 JGABRO Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)c1 ZINC000113966973 569862700 /nfs/dbraw/zinc/86/27/00/569862700.db2.gz BYZKZLMVGLGQHM-UHFFFAOYSA-N 1 0 458.628 3.240 40 0 JGABRO Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3C[NH+]3CCCC3)C2)cc1 ZINC000195604927 569873633 /nfs/dbraw/zinc/87/36/33/569873633.db2.gz FLLLSBJBIYMETA-HSZRJFAPSA-N 1 0 455.624 3.308 40 0 JGABRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)C1 ZINC000216342326 569878388 /nfs/dbraw/zinc/87/83/88/569878388.db2.gz JUCZBSPNMAUUEI-OALUTQOASA-N 1 0 470.079 3.366 40 0 JGABRO CCOC(=O)[C@@]1(C[NH3+])[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218226496 569883060 /nfs/dbraw/zinc/88/30/60/569883060.db2.gz HUHCKIPGDXKJLU-HBFSDRIKSA-N 1 0 452.370 3.205 40 0 JGABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218180984 569882961 /nfs/dbraw/zinc/88/29/61/569882961.db2.gz DKLCGCTWOJINTF-CNNODRBYSA-N 1 0 480.970 3.231 40 0 JGABRO CN(CC(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000223111768 569899767 /nfs/dbraw/zinc/89/97/67/569899767.db2.gz ULNHEPLDUXLWAT-UHFFFAOYSA-N 1 0 451.976 3.072 40 0 JGABRO CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cc1 ZINC000224198979 569936163 /nfs/dbraw/zinc/93/61/63/569936163.db2.gz CHESTUBPSOGOJT-UHFFFAOYSA-N 1 0 493.629 3.304 40 0 JGABRO Cc1cccc(C[NH+]2CCC(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1 ZINC000224325985 569940686 /nfs/dbraw/zinc/94/06/86/569940686.db2.gz HEFDPCDHYMVSHB-UHFFFAOYSA-N 1 0 485.650 3.187 40 0 JGABRO CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000224517509 569946961 /nfs/dbraw/zinc/94/69/61/569946961.db2.gz YCHXZCXANMJQBF-HSZRJFAPSA-N 1 0 459.612 3.152 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCC2)c1)c1ccccc1Br ZINC000224600560 569950074 /nfs/dbraw/zinc/95/00/74/569950074.db2.gz KQZRGEVAGOGSIC-UHFFFAOYSA-N 1 0 480.428 3.127 40 0 JGABRO Cc1cc(N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(C)(=O)=O)ccc1Br ZINC000224605659 569950309 /nfs/dbraw/zinc/95/03/09/569950309.db2.gz DMISJUJWZAIHTN-UHFFFAOYSA-N 1 0 494.455 3.436 40 0 JGABRO CC(C)Oc1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(C)(=O)=O)cc1 ZINC000224620598 569951119 /nfs/dbraw/zinc/95/11/19/569951119.db2.gz PWJLQIZIRBBCQQ-UHFFFAOYSA-N 1 0 459.612 3.152 40 0 JGABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000224628091 569951423 /nfs/dbraw/zinc/95/14/23/569951423.db2.gz ABOXDXZYYIPMBY-JOCHJYFZSA-N 1 0 462.015 3.405 40 0 JGABRO CC[C@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1cccc(OC)c1)S(C)(=O)=O ZINC000224631436 569951514 /nfs/dbraw/zinc/95/15/14/569951514.db2.gz JGXHGLVLDLVIFV-HSZRJFAPSA-N 1 0 459.612 3.152 40 0 JGABRO Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc(C[NH+]4CCCC4)c3)C2)cc1 ZINC000224641009 569951884 /nfs/dbraw/zinc/95/18/84/569951884.db2.gz ZIBNDHVPBDOKJO-HSZRJFAPSA-N 1 0 455.624 3.308 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)CC2)cc1 ZINC000224640929 569951890 /nfs/dbraw/zinc/95/18/90/569951890.db2.gz HMWILMKWOMSIMX-UHFFFAOYSA-N 1 0 471.623 3.008 40 0 JGABRO COc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1C(=O)N1CCCC1 ZINC000224666532 569952845 /nfs/dbraw/zinc/95/28/45/569952845.db2.gz SZUJLMFGNWKOGV-UHFFFAOYSA-N 1 0 471.623 3.396 40 0 JGABRO CCOc1cccc(N(CC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)c1 ZINC000224678464 569953347 /nfs/dbraw/zinc/95/33/47/569953347.db2.gz PKFOFIPQBQJZLV-UHFFFAOYSA-N 1 0 459.612 3.154 40 0 JGABRO COc1ccc(N([C@@H](C)C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)cc1OC ZINC000224689427 569953638 /nfs/dbraw/zinc/95/36/38/569953638.db2.gz GTSDQQLPUBIYMJ-IBGZPJMESA-N 1 0 489.638 3.161 40 0 JGABRO COc1ccc(C)cc1N([C@@H](C)C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)S(C)(=O)=O ZINC000224689788 569953669 /nfs/dbraw/zinc/95/36/69/569953669.db2.gz HLMHTFLFCBMOMQ-FQEVSTJZSA-N 1 0 473.639 3.460 40 0 JGABRO C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224700239 569954054 /nfs/dbraw/zinc/95/40/54/569954054.db2.gz KKSXBWSCGXCHRO-IBGZPJMESA-N 1 0 459.612 3.152 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCC1)c1ccc(Br)cc1 ZINC000224765127 569956698 /nfs/dbraw/zinc/95/66/98/569956698.db2.gz MYEAADPYMDXDHH-UHFFFAOYSA-N 1 0 480.428 3.127 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCC1)c1ccccc1Br ZINC000224766585 569956745 /nfs/dbraw/zinc/95/67/45/569956745.db2.gz RMSLNMNYGBKUTO-UHFFFAOYSA-N 1 0 480.428 3.127 40 0 JGABRO Cc1cc(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(C)(=O)=O)ccc1Br ZINC000224771326 569956964 /nfs/dbraw/zinc/95/69/64/569956964.db2.gz TYUAXQWFKFPPQE-UHFFFAOYSA-N 1 0 494.455 3.436 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)Cc1ccccc1Cl ZINC000224852467 569960334 /nfs/dbraw/zinc/96/03/34/569960334.db2.gz UWALVFXMODGHDP-UHFFFAOYSA-N 1 0 464.031 3.404 40 0 JGABRO O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3ccccc3C[NH+]3CCCCC3)ccc21 ZINC000224853017 569960368 /nfs/dbraw/zinc/96/03/68/569960368.db2.gz AVRHUTYRWWAPDQ-UHFFFAOYSA-N 1 0 453.608 3.450 40 0 JGABRO COC(=O)Cc1ccc(NC(=S)NC2CC[NH+](Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1 ZINC000225228295 569984145 /nfs/dbraw/zinc/98/41/45/569984145.db2.gz STKIEZOSOGGDAU-UHFFFAOYSA-N 1 0 487.622 3.379 40 0 JGABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC ZINC000225440838 569996945 /nfs/dbraw/zinc/99/69/45/569996945.db2.gz ZYXIIRUCNKUUAV-OAQYLSRUSA-N 1 0 465.660 3.183 40 0 JGABRO C[NH+]1CCC(Oc2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)CC1 ZINC000225491854 569999503 /nfs/dbraw/zinc/99/95/03/569999503.db2.gz CBBKMPNWAVDDOG-UHFFFAOYSA-N 1 0 475.586 3.338 40 0 JGABRO CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245230188 570056425 /nfs/dbraw/zinc/05/64/25/570056425.db2.gz NAYVQKHVALSQQO-IDIXZGLXSA-N 1 0 478.545 3.318 40 0 JGABRO CCOC(=O)[C@]1(C[NH3+])[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000252515183 570082859 /nfs/dbraw/zinc/08/28/59/570082859.db2.gz HUHCKIPGDXKJLU-NLWGTHIKSA-N 1 0 452.370 3.205 40 0 JGABRO O=c1c(CN2CC[NH+](C[C@@H]3Cc4cccc5c4N(CCC5)C3=O)CC2)cc2cccc3c2n1CCC3 ZINC000256027845 570106682 /nfs/dbraw/zinc/10/66/82/570106682.db2.gz FYVPPVOHPZAWHG-SANMLTNESA-N 1 0 482.628 3.217 40 0 JGABRO O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@@H]21 ZINC000257198638 570107411 /nfs/dbraw/zinc/10/74/11/570107411.db2.gz FEXNMOZXUCJPAI-QLIFVNICSA-N 1 0 458.672 3.134 40 0 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/nfs/dbraw/zinc/50/50/38/554505038.db2.gz FFVYLLHAPTWICI-UHFFFAOYSA-N 1 0 453.612 3.150 40 0 JGABRO CC(C)[C@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 ZINC000009331018 555100843 /nfs/dbraw/zinc/10/08/43/555100843.db2.gz FKVIXTHPPDJASZ-FOUBCARRSA-N 1 0 454.324 3.030 40 0 JGABRO COCCn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000013498820 555425150 /nfs/dbraw/zinc/42/51/50/555425150.db2.gz CVVNGJDTWCYZQF-HSZRJFAPSA-N 1 0 482.585 3.074 40 0 JGABRO CCC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc(CC)ccc3[nH]c2=O)CC1 ZINC000019941438 555560661 /nfs/dbraw/zinc/56/06/61/555560661.db2.gz RTKXLHIPEXINRD-VWLOTQADSA-N 1 0 489.599 3.381 40 0 JGABRO COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC[NH+]3CCC(C)CC3)cc2)cc1OC ZINC000013675053 555566404 /nfs/dbraw/zinc/56/64/04/555566404.db2.gz HPVQXDPSPNTLDX-UHFFFAOYSA-N 1 0 489.638 3.381 40 0 JGABRO COc1ccc(N(CC(=O)NCCC[NH+]2CCC(C)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000013675021 555566471 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GRMOVICAMAOBSD-BGYRXZFFSA-N 1 0 465.660 3.358 40 0 JGABRO CSCC[C@@H]1[NH2+][C@]2(c3ccccc3N(Cc3ccccc3Cl)C2=O)[C@@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000015320374 555897824 /nfs/dbraw/zinc/89/78/24/555897824.db2.gz WVBGGEIQWSZQEL-TYZOXTDXSA-N 1 0 469.994 3.038 40 0 JGABRO c1ccc([C@H](c2nnnn2Cc2ccc3c(c2)OCO3)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929670 555982046 /nfs/dbraw/zinc/98/20/46/555982046.db2.gz RLYYJLSKBWAIHU-RUZDIDTESA-N 1 0 460.582 3.490 40 0 JGABRO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000016000470 556104989 /nfs/dbraw/zinc/10/49/89/556104989.db2.gz IUUJFQRVSJGNKF-FIXDAVPBSA-N 1 0 480.362 3.497 40 0 JGABRO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccc(C)cc43)[C@H]2C1=O ZINC000016001279 556106362 /nfs/dbraw/zinc/10/63/62/556106362.db2.gz KZGDKLQOSJUMPD-GIMAVKCBSA-N 1 0 465.937 3.397 40 0 JGABRO COc1cccc([C@H](c2nnnn2Cc2ccccc2)N2CC[NH+](C3CCCC3)CC2)c1OC ZINC000019567487 556354521 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YCHXZCXANMJQBF-QHCPKHFHSA-N 1 0 459.612 3.152 40 0 JGABRO COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(C)(=O)=O)c1 ZINC000224528155 569947309 /nfs/dbraw/zinc/94/73/09/569947309.db2.gz BZSVHXYAXGRDOW-IBGZPJMESA-N 1 0 489.638 3.161 40 0 JGABRO C[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000224529191 569947352 /nfs/dbraw/zinc/94/73/52/569947352.db2.gz KWZOGDDKGWOTTJ-KRWDZBQOSA-N 1 0 465.566 3.422 40 0 JGABRO C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000224537282 569947672 /nfs/dbraw/zinc/94/76/72/569947672.db2.gz ZGJACJSXAAAGNP-IBGZPJMESA-N 1 0 459.612 3.152 40 0 JGABRO COc1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(C)(=O)=O)cc1Cl ZINC000224600287 569950065 /nfs/dbraw/zinc/95/00/65/569950065.db2.gz PYCFVPNVGAXNEQ-UHFFFAOYSA-N 1 0 466.003 3.027 40 0 JGABRO C[C@@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000224610098 569950619 /nfs/dbraw/zinc/95/06/19/569950619.db2.gz WAVLLJNEKQXDSM-KRWDZBQOSA-N 1 0 450.004 3.407 40 0 JGABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000224621450 569951107 /nfs/dbraw/zinc/95/11/07/569951107.db2.gz NQZANROOVZWIRA-UHFFFAOYSA-N 1 0 455.624 3.141 40 0 JGABRO Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)CC2)c1 ZINC000224621594 569951139 /nfs/dbraw/zinc/95/11/39/569951139.db2.gz VWSVJAPFCJVODE-UHFFFAOYSA-N 1 0 469.651 3.449 40 0 JGABRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1ccc(OC)cc1)S(C)(=O)=O ZINC000224631503 569951513 /nfs/dbraw/zinc/95/15/13/569951513.db2.gz ICYLCYJASSGOMY-QHCPKHFHSA-N 1 0 459.612 3.152 40 0 JGABRO COc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1C(=O)NC(C)C ZINC000224674097 569953185 /nfs/dbraw/zinc/95/31/85/569953185.db2.gz HIWKRKLTDICWEE-UHFFFAOYSA-N 1 0 459.612 3.298 40 0 JGABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000224680578 569953455 /nfs/dbraw/zinc/95/34/55/569953455.db2.gz DHNCUZLQOLAGJO-NRFANRHFSA-N 1 0 461.653 3.451 40 0 JGABRO CSc1cccc(N(CC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)c1 ZINC000224688886 569953634 /nfs/dbraw/zinc/95/36/34/569953634.db2.gz HOFXUKGNHRXLNA-UHFFFAOYSA-N 1 0 461.653 3.477 40 0 JGABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000224704225 569954200 /nfs/dbraw/zinc/95/42/00/569954200.db2.gz QYOAEGKXYWOAIE-QHCPKHFHSA-N 1 0 455.624 3.390 40 0 JGABRO COc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCC2)cc1C(=O)N1CCCCC1 ZINC000224775846 569957130 /nfs/dbraw/zinc/95/71/30/569957130.db2.gz CAUACQBLIFQCDV-UHFFFAOYSA-N 1 0 471.623 3.396 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000224778006 569957180 /nfs/dbraw/zinc/95/71/80/569957180.db2.gz JDBGELJBPHLFFZ-UHFFFAOYSA-N 1 0 471.623 3.396 40 0 JGABRO O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 ZINC000224785611 569957488 /nfs/dbraw/zinc/95/74/88/569957488.db2.gz RQKGJOFQQVZJPC-UHFFFAOYSA-N 1 0 473.614 3.280 40 0 JGABRO O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000224785673 569957509 /nfs/dbraw/zinc/95/75/09/569957509.db2.gz ASXPZJIDRCWFFS-UHFFFAOYSA-N 1 0 473.614 3.280 40 0 JGABRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1ccc(OC)cc1)S(C)(=O)=O ZINC000224795784 569957946 /nfs/dbraw/zinc/95/79/46/569957946.db2.gz HWXVHKPLXBGVTE-HSZRJFAPSA-N 1 0 459.612 3.152 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1ccccc1Cl ZINC000224813882 569958749 /nfs/dbraw/zinc/95/87/49/569958749.db2.gz XYYYMTVBNCOKOO-UHFFFAOYSA-N 1 0 450.004 3.408 40 0 JGABRO C[NH+]1CCC(Oc2ccc(NS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)cc2)CC1 ZINC000225765092 570020648 /nfs/dbraw/zinc/02/06/48/570020648.db2.gz KAILDDUYDUPSKX-UHFFFAOYSA-N 1 0 455.580 3.260 40 0 JGABRO CCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245230140 570056440 /nfs/dbraw/zinc/05/64/40/570056440.db2.gz MFLATSYKHRFGFA-ZSTWQFLISA-N 1 0 470.547 3.071 40 0 JGABRO CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CC[NH+](C)CC1)CC2=O ZINC000253398302 570096239 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ZINC000257217601 570113364 /nfs/dbraw/zinc/11/33/64/570113364.db2.gz CZRQQXRWYQTMID-CVDCTZTESA-N 1 0 487.547 3.047 40 0 JGABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(OC)cc2)cc1 ZINC000409060019 570113650 /nfs/dbraw/zinc/11/36/50/570113650.db2.gz UNQMJAOTBJYHKV-WSBKAMHLSA-O 1 0 464.929 3.373 40 0 JGABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2cccc(OC)c2)cc1 ZINC000409060941 570114223 /nfs/dbraw/zinc/11/42/23/570114223.db2.gz XDXYIWZRNGFUDR-WSBKAMHLSA-O 1 0 464.929 3.373 40 0 JGABRO COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 ZINC000409062317 570114950 /nfs/dbraw/zinc/11/49/50/570114950.db2.gz RSMIVMBWBLXZPH-BJKOFHAPSA-O 1 0 477.972 3.431 40 0 JGABRO O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@@]2(CN(Cc3ccccc3)C(=O)CO2)CC1 ZINC000257223901 570115252 /nfs/dbraw/zinc/11/52/52/570115252.db2.gz DZKICIKZLHVFAN-MHZLTWQESA-N 1 0 458.562 3.355 40 0 JGABRO CC(C)[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)N1CC[C@H]2O[C@H]3c4cccc(C(F)(F)F)c4OC(C)(C)[C@@H]3C[C@H]21 ZINC000257230490 570117111 /nfs/dbraw/zinc/11/71/11/570117111.db2.gz GCNUMJNRYGJRQV-UERDNWEXSA-N 1 0 497.558 3.412 40 0 JGABRO COc1ccc(C[N@@H+]2CCC[C@H]([C@@](O)(CNC(=O)C(C)(C)C)c3ccccn3)C2)c(OC)c1 ZINC000257235484 570118781 /nfs/dbraw/zinc/11/87/81/570118781.db2.gz GYBHZJAQKDWSIE-FNZWTVRRSA-N 1 0 455.599 3.361 40 0 JGABRO COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 ZINC000409075707 570119990 /nfs/dbraw/zinc/11/99/90/570119990.db2.gz ZGAMQTMONMSMRX-SMAHKZHFSA-O 1 0 474.537 3.037 40 0 JGABRO CC(=O)Nc1ccc(NC(=O)CN2CCN(C(C)=O)C[C@H](Cc3cccc4cccnc43)C2)cc1 ZINC000257247150 570122210 /nfs/dbraw/zinc/12/22/10/570122210.db2.gz IXSBUXVVACYJNA-OAQYLSRUSA-N 1 0 473.577 3.155 40 0 JGABRO O=C(CC[NH+]1CCN(c2cccc(Cl)c2)CC1)N1CC[C@]2(C1)CN(c1ccccc1)C(=O)O2 ZINC000257254242 570124528 /nfs/dbraw/zinc/12/45/28/570124528.db2.gz KCHYEXWKVLHNBT-VWLOTQADSA-N 1 0 468.985 3.480 40 0 JGABRO C[N@@H+]1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)Cn1ncc3ccccc3c1=O)[C@H]2Cc1ccccc1 ZINC000257259165 570126037 /nfs/dbraw/zinc/12/60/37/570126037.db2.gz KXEBCWWQWFKYMK-GSQWIWPUSA-N 1 0 456.590 3.482 40 0 JGABRO COc1cccc(-c2nccc([C@@H]3CCCN3C(=O)c3ccnc(N4CC[NH+](C)CC4)c3)n2)c1 ZINC000257261383 570126719 /nfs/dbraw/zinc/12/67/19/570126719.db2.gz LHARUFYVNKSOEH-QHCPKHFHSA-N 1 0 458.566 3.276 40 0 JGABRO Cc1nc2cc(NC(=O)CN3CC[N@H+](Cc4ccccc4)C[C@@H](Cc4cnccn4)C3)ccc2[nH]1 ZINC000257262728 570127207 /nfs/dbraw/zinc/12/72/07/570127207.db2.gz LMPBPBMQILDHCO-JOCHJYFZSA-N 1 0 469.593 3.277 40 0 JGABRO CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1cccc(Cn3ccnc3C)c1)C2 ZINC000257266753 570128547 /nfs/dbraw/zinc/12/85/47/570128547.db2.gz MEIZNWUPGOVCPA-GTNKKZTPSA-N 1 0 471.605 3.264 40 0 JGABRO O=C1CN(CCCOc2ccc(C[NH+]3CCC(O)(COc4cccc(Cl)c4)CC3)cc2)C(=O)N1 ZINC000257268495 570129157 /nfs/dbraw/zinc/12/91/57/570129157.db2.gz MLXHJKSVAGDGSW-UHFFFAOYSA-N 1 0 487.984 3.067 40 0 JGABRO CNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)CC[N@H+](C)Cc3ccccn3)ccc2c1N ZINC000257276456 570131657 /nfs/dbraw/zinc/13/16/57/570131657.db2.gz NTUYURQWCBGBFC-IBGZPJMESA-N 1 0 466.611 3.209 40 0 JGABRO Cn1c2ccc(NC(=O)C[N@@H+]3CCC[C@@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)cc2n(C)c1=O ZINC000257276811 570131767 /nfs/dbraw/zinc/13/17/67/570131767.db2.gz NVFHVVVSDGQXBV-VWLOTQADSA-N 1 0 497.983 3.350 40 0 JGABRO C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)c(F)c2)C[C@H]1NC(=O)CCCc1cn[nH]c1 ZINC000257277145 570131798 /nfs/dbraw/zinc/13/17/98/570131798.db2.gz NWPXAFQRSFWFCS-OSNGURLVSA-N 1 0 484.547 3.208 40 0 JGABRO Cn1c2ccc(NC(=O)C[N@@H+]3CCC[C@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)cc2n(C)c1=O ZINC000257276810 570131801 /nfs/dbraw/zinc/13/18/01/570131801.db2.gz NVFHVVVSDGQXBV-RUZDIDTESA-N 1 0 497.983 3.350 40 0 JGABRO CCOc1ccccc1OC[C@@H](O)C[N@H+](C)Cc1ccc(OCCCN2CCCC2=O)cc1 ZINC000257278754 570132273 /nfs/dbraw/zinc/13/22/73/570132273.db2.gz ODNHSEGYRFOMSZ-QFIPXVFZSA-N 1 0 456.583 3.348 40 0 JGABRO O=C(C[N@H+]1CC[C@H]2[C@@H]1CCCC(=O)N2Cc1ccc(F)cc1)NCCc1nc2ccccc2[nH]1 ZINC000257290609 570135721 /nfs/dbraw/zinc/13/57/21/570135721.db2.gz QDOLEQXBJMFNGK-GOTSBHOMSA-N 1 0 463.557 3.016 40 0 JGABRO Cc1cc(C)n(CCC(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2[N@H+](C)Cc2ccccc2)n1 ZINC000257290411 570135734 /nfs/dbraw/zinc/13/57/34/570135734.db2.gz QCVPHNUHQVQXOH-KAHCWPQKSA-N 1 0 480.584 3.227 40 0 JGABRO CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]2O[C@H]3c4cc(Cl)ccc4OC(C)(C)[C@@H]3C[C@H]21 ZINC000257298660 570138051 /nfs/dbraw/zinc/13/80/51/570138051.db2.gz RMUJMCVPSUNHTR-KIVIBHECSA-N 1 0 478.033 3.436 40 0 JGABRO C[N@H+](Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)CCCc1cn[nH]c1 ZINC000257314270 570142818 /nfs/dbraw/zinc/14/28/18/570142818.db2.gz UWDBUUNTLPZFKU-OSNGURLVSA-N 1 0 484.547 3.208 40 0 JGABRO Cc1ncccc1O[C@H]1CC[N@H+](Cc2cc(OCc3ccccc3)ccc2OCC(N)=O)CC[C@@H]1O ZINC000257316919 570143691 /nfs/dbraw/zinc/14/36/91/570143691.db2.gz VHOMNMAHZRBJIA-IGKIAQTJSA-N 1 0 491.588 3.237 40 0 JGABRO CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)C[C@H]3C[C@H]21 ZINC000257320257 570144492 /nfs/dbraw/zinc/14/44/92/570144492.db2.gz VVYKAUUMUZNRFS-KJMMEZDOSA-N 1 0 477.561 3.317 40 0 JGABRO C[N@H+](Cc1cc(Cl)ccc1OCc1ccccc1)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O ZINC000257342238 570150986 /nfs/dbraw/zinc/15/09/86/570150986.db2.gz ZNSOBTBZARWRFL-TZBSWOFLSA-N 1 0 458.002 3.065 40 0 JGABRO COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1cccc(C[NH+]2CCCC2)c1)S(C)(=O)=O ZINC000260888398 570161670 /nfs/dbraw/zinc/16/16/70/570161670.db2.gz NBXRTNXARRNUOS-QGZVFWFLSA-N 1 0 480.030 3.415 40 0 JGABRO COc1ccc(OC)c(N([C@H](C)C(=O)NCc2ccccc2C[NH+]2CCCCC2)S(C)(=O)=O)c1 ZINC000260892626 570162067 /nfs/dbraw/zinc/16/20/67/570162067.db2.gz AYPFFHOOXFXYEX-LJQANCHMSA-N 1 0 489.638 3.161 40 0 JGABRO C[C@@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)[NH2+]CCOc1ccccc1OCC(F)(F)F ZINC000003806069 194361711 /nfs/dbraw/zinc/36/17/11/194361711.db2.gz PNCPYILNMDWPEY-KRWDZBQOSA-N 1 0 495.542 3.071 40 0 JGABRO COc1ccc(C[N@H+]2C[C@H]3C[C@H](Cn4c3ccc(NS(=O)(=O)c3cccc(F)c3)c4=O)C2)cc1 ZINC000003841483 194363433 /nfs/dbraw/zinc/36/34/33/194363433.db2.gz AGPIOULFDQMKFQ-RBUKOAKNSA-N 1 0 483.565 3.416 40 0 biogenic,in-vitro JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(Cl)c3)CC2)=[NH+][C@H]1c1ccc(C)cc1 ZINC000020674531 195199394 /nfs/dbraw/zinc/19/93/94/195199394.db2.gz VRLXJTZEGHEUSK-RTWAWAEBSA-N 1 0 454.958 3.177 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@@H]1c1cccc(Br)c1 ZINC000020674997 195199886 /nfs/dbraw/zinc/19/98/86/195199886.db2.gz PFGGTRDLMFLXFL-RTBURBONSA-N 1 0 456.340 3.214 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@H]1c1cccc(Cl)c1 ZINC000020801706 195227122 /nfs/dbraw/zinc/22/71/22/195227122.db2.gz WUPUTTUCDVPHIZ-PMACEKPBSA-N 1 0 458.921 3.008 40 0 JGABRO CCOCCCNC(=S)N(CCC[NH+](CC)CC)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000006192979 519896014 /nfs/dbraw/zinc/89/60/14/519896014.db2.gz VLNGULNOVPWEBJ-UHFFFAOYSA-N 1 0 462.660 3.372 40 0 JGABRO CC[C@H]1CN(C(=O)NC2CCCCC2)CC[C@H]1CC(=O)N(CC)C(=O)NCCC[NH+](C)C ZINC000008295590 523231700 /nfs/dbraw/zinc/23/17/00/523231700.db2.gz IDUSHSKAMFXFDC-PMACEKPBSA-N 1 0 451.656 3.277 40 0 biogenic,in-vitro JGABRO Cc1cc(C)c2cc([C@H](c3nnnn3Cc3ccccc3)N3CC[N@@H+]4CCC[C@@H]4C3)c(=O)[nH]c2c1 ZINC000019569223 524352409 /nfs/dbraw/zinc/35/24/09/524352409.db2.gz KNIFUAJPFWFPFQ-PXDATVDWSA-N 1 0 469.593 3.049 40 0 JGABRO COc1ccc(N2C(=O)[C@H]3[C@@H](C)[NH2+][C@@]4(c5ccccc5N(Cc5ccc(F)cc5)C4=O)[C@@H]3C2=O)cc1 ZINC000012417306 524396856 /nfs/dbraw/zinc/39/68/56/524396856.db2.gz VUQHWNUXYMFITN-CQKMVRIZSA-N 1 0 485.515 3.374 40 0 JGABRO Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(C)(=O)=O ZINC000044857309 524728374 /nfs/dbraw/zinc/72/83/74/524728374.db2.gz IOZCFNKSVWVXIA-UHFFFAOYSA-N 1 0 450.004 3.327 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)c1cccc(C(F)(F)F)c1 ZINC000044857302 525149569 /nfs/dbraw/zinc/14/95/69/525149569.db2.gz HMUKZGCEJSSARC-UHFFFAOYSA-N 1 0 469.529 3.384 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(Br)cc1 ZINC000044857294 525150069 /nfs/dbraw/zinc/15/00/69/525150069.db2.gz HOYCFMXRBMCFJD-UHFFFAOYSA-N 1 0 480.428 3.127 40 0 JGABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000016781311 526743815 /nfs/dbraw/zinc/74/38/15/526743815.db2.gz XMBCLEHXKJDKRW-UHFFFAOYSA-N 1 0 461.653 3.451 40 0 JGABRO COc1cc2cc(CN(CC[NH+](C)C)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC ZINC000000896109 553832591 /nfs/dbraw/zinc/83/25/91/553832591.db2.gz FNHMVMVTPDORPV-UHFFFAOYSA-N 1 0 458.559 3.445 40 0 JGABRO C[NH+](C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCc1ccccc1 ZINC000006198455 554519469 /nfs/dbraw/zinc/51/94/69/554519469.db2.gz ZJGWYZFFKURHKZ-UHFFFAOYSA-N 1 0 480.634 3.170 40 0 JGABRO C[NH+](C)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000006198530 554519802 /nfs/dbraw/zinc/51/98/02/554519802.db2.gz DDPATLBZNZFIBP-UHFFFAOYSA-N 1 0 484.597 3.267 40 0 JGABRO COc1ccc(CCNC(=S)N(CC[NH+](C)C)Cc2cc3ccc(C)cc3[nH]c2=O)cc1OC ZINC000006409557 554535032 /nfs/dbraw/zinc/53/50/32/554535032.db2.gz UKYGTLCWXWEBKA-UHFFFAOYSA-N 1 0 482.650 3.335 40 0 JGABRO CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000009329682 555100319 /nfs/dbraw/zinc/10/03/19/555100319.db2.gz YYPVCPVJHWPEMG-CCIIEHSASA-N 1 0 465.937 3.194 40 0 JGABRO Cc1ccc(NC(=[NH2+])Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)cc1Cl ZINC000013634091 555543888 /nfs/dbraw/zinc/54/38/88/555543888.db2.gz VSRUOBZPYBBDSY-UHFFFAOYSA-N 1 0 467.946 3.458 40 0 JGABRO COc1ccc(N(CC(=O)NCCC[NH+]2CCCCCC2)S(=O)(=O)c2ccccc2)cc1OC ZINC000013674373 555565738 /nfs/dbraw/zinc/56/57/38/555565738.db2.gz BHSLMSGCHIAOSK-UHFFFAOYSA-N 1 0 489.638 3.281 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCC[NH+]1CCCCCC1 ZINC000010111303 555622433 /nfs/dbraw/zinc/62/24/33/555622433.db2.gz SJGDOKZFDRFJHA-UHFFFAOYSA-N 1 0 451.633 3.256 40 0 JGABRO CCC[NH+]1CCN([C@@H](c2nnnn2C2CCCCC2)c2cc3ccc(OC)cc3[nH]c2=O)CC1 ZINC000020080327 555629165 /nfs/dbraw/zinc/62/91/65/555629165.db2.gz VGAMSYRNBWLIOJ-HSZRJFAPSA-N 1 0 465.602 3.145 40 0 JGABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000020105178 555638417 /nfs/dbraw/zinc/63/84/17/555638417.db2.gz FINJOLREGCRAOM-QFIPXVFZSA-N 1 0 453.624 3.138 40 0 JGABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCC2)c2ccc(C)cc2)cc1 ZINC000010278217 555671689 /nfs/dbraw/zinc/67/16/89/555671689.db2.gz IPJHRNNNMIUZQC-UHFFFAOYSA-N 1 0 459.612 3.191 40 0 JGABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCC2)c2cccc(Cl)c2)cc1 ZINC000010450052 555716447 /nfs/dbraw/zinc/71/64/47/555716447.db2.gz BFWDAROTTDXQKZ-UHFFFAOYSA-N 1 0 450.004 3.446 40 0 JGABRO CCOc1ccc(N(CC(=O)NCCC[NH+]2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000010450138 555716697 /nfs/dbraw/zinc/71/66/97/555716697.db2.gz RBPOEQSLSRYAIE-UHFFFAOYSA-N 1 0 463.575 3.022 40 0 JGABRO CCCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CC[NH+](C)CC2)c1 ZINC000021596112 555854491 /nfs/dbraw/zinc/85/44/91/555854491.db2.gz DMBUWXGNRLSPPX-UHFFFAOYSA-N 1 0 470.595 3.141 40 0 JGABRO C[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000015320405 555897871 /nfs/dbraw/zinc/89/78/71/555897871.db2.gz PZRKRIYAPBIAMG-IUGKFOFLSA-N 1 0 455.489 3.365 40 0 JGABRO Cc1c([N+]2=C3CCCN3[C@](O)(c3ccc(Br)cc3)C2)c(=O)n(-c2ccccc2)n1C ZINC000027525048 556287356 /nfs/dbraw/zinc/28/73/56/556287356.db2.gz BTJUCOAOWPXJEY-HSZRJFAPSA-N 1 0 468.375 3.117 40 0 JGABRO CC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CC[NH+](C2CCCCC2)CC1 ZINC000019366634 556346191 /nfs/dbraw/zinc/34/61/91/556346191.db2.gz AYKWYIMMFVABGF-HSZRJFAPSA-N 1 0 493.612 3.038 40 0 JGABRO COc1cccc([C@@H](c2nnnn2Cc2ccccc2)N2CC[NH+](C3CCCC3)CC2)c1OC ZINC000019567490 556354395 /nfs/dbraw/zinc/35/43/95/556354395.db2.gz IDPCEAGXLYFHFT-DEOSSOPVSA-N 1 0 462.598 3.388 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@@H]1c1cccc(Cl)c1 ZINC000019817727 556384123 /nfs/dbraw/zinc/38/41/23/556384123.db2.gz UUEQHMLUKXKPJM-VQTJNVASSA-N 1 0 458.921 3.008 40 0 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CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1cccc(C[NH+]3CCCC3)c1)O2 ZINC000038831925 569808693 /nfs/dbraw/zinc/80/86/93/569808693.db2.gz ILERPIWBJGQEOD-XMMPIXPASA-N 1 0 485.650 3.423 40 0 JGABRO CS(=O)(=O)N1C[C@H](C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)Oc2ccc(Cl)cc21 ZINC000038831891 569808756 /nfs/dbraw/zinc/80/87/56/569808756.db2.gz IPDKEGMEEUHIRT-JOCHJYFZSA-N 1 0 478.014 3.169 40 0 JGABRO O=C(C1CC[NH+](Cc2ccccc2Cl)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000039762343 569811578 /nfs/dbraw/zinc/81/15/78/569811578.db2.gz MLWDZGNLVOQIFB-UHFFFAOYSA-N 1 0 462.015 3.085 40 0 JGABRO O=C(NC[C@H]1CCC[N@@H+]2CCCC[C@@H]12)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000103866165 569838758 /nfs/dbraw/zinc/83/87/58/569838758.db2.gz QRLCATAVPBJZDI-AWWSKVOZSA-N 1 0 465.635 3.291 40 0 JGABRO COc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1I ZINC000044871808 569839600 /nfs/dbraw/zinc/83/96/00/569839600.db2.gz PYGFICVLJUVWCO-UHFFFAOYSA-N 1 0 486.375 3.374 40 0 JGABRO 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ZINC000257274750 570131025 /nfs/dbraw/zinc/13/10/25/570131025.db2.gz NMLWYNOGSGHKNQ-IBGZPJMESA-N 1 0 473.577 3.207 40 0 JGABRO CN(C[C@]1(O)CCN(c2ccnc3cccnc32)C1)C(=O)c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000257278492 570132190 /nfs/dbraw/zinc/13/21/90/570132190.db2.gz OCLPDVDKXHRXKU-MUUNZHRXSA-N 1 0 489.620 3.208 40 0 JGABRO C[NH+]1CCN(c2cc(C(=O)N3CCC[C@H](c4cncc(Oc5ccccc5)n4)C3)ccn2)CC1 ZINC000257298693 570138082 /nfs/dbraw/zinc/13/80/82/570138082.db2.gz RMXMMECPISHIAK-NRFANRHFSA-N 1 0 458.566 3.436 40 0 JGABRO C[N@H+](Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)CCCc1cn[nH]c1 ZINC000257311912 570142063 /nfs/dbraw/zinc/14/20/63/570142063.db2.gz ULNURRWQEMMOJW-KUSCKROYSA-N 1 0 484.547 3.208 40 0 JGABRO CC(=O)NCc1cc([C@@H]2CCCN2C(=O)C2(Cc3cccc(F)c3)CC[NH+](C)CC2)ccn1 ZINC000257321685 570144938 /nfs/dbraw/zinc/14/49/38/570144938.db2.gz WCTNHYBNQGJWAH-DEOSSOPVSA-N 1 0 452.574 3.475 40 0 JGABRO CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@H]3C[C@H]21 ZINC000257322246 570145201 /nfs/dbraw/zinc/14/52/01/570145201.db2.gz WFEQYRIGQZMNBQ-HSXWNHFCSA-N 1 0 463.534 3.069 40 0 JGABRO COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@@H]2c2cccc(CNC(=O)c3cccnc3)c2)cc1 ZINC000257328513 570147107 /nfs/dbraw/zinc/14/71/07/570147107.db2.gz XFYLPISSTAMLCV-FTJBHMTQSA-N 1 0 472.589 3.024 40 0 JGABRO CN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CCN(C(=O)c3cncs3)CC2)CC1 ZINC000257329209 570147267 /nfs/dbraw/zinc/14/72/67/570147267.db2.gz XIYLBQJADDPKTL-UHFFFAOYSA-N 1 0 477.030 3.262 40 0 JGABRO CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc(C)c(NCc2ccccn2)c1 ZINC000257329935 570147585 /nfs/dbraw/zinc/14/75/85/570147585.db2.gz XMCHSXMSEBTZHS-VWLOTQADSA-N 1 0 457.578 3.075 40 0 JGABRO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)C2)cc1 ZINC000260885960 570161532 /nfs/dbraw/zinc/16/15/32/570161532.db2.gz BOYQRTLWNLUABE-QHCPKHFHSA-N 1 0 455.624 3.308 40 0 JGABRO COc1cccc(-n2nccc2-c2nc(C(=O)N3CCC([NH+]4CCCC4)CC3)c3cnccn32)c1 ZINC000306141242 570178720 /nfs/dbraw/zinc/17/87/20/570178720.db2.gz VPGNTERUZQMGSA-UHFFFAOYSA-N 1 0 471.565 3.291 40 0 JGABRO Cc1cc(NC(=O)NC(=O)c2ccccc2NC(=O)C[NH3+])ccc1Oc1ncc(Br)cn1 ZINC000001633844 194130090 /nfs/dbraw/zinc/13/00/90/194130090.db2.gz HXLOCUHNOAHYRJ-UHFFFAOYSA-N 1 0 499.325 3.199 40 0 JGABRO CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)C4CC[NH2+]CC4)C[C@H]2C(=O)N3)cc1 ZINC000003840474 194362947 /nfs/dbraw/zinc/36/29/47/194362947.db2.gz OWXFKGQCCNCVRO-CVDCTZTESA-N 1 0 478.618 3.117 40 0 biogenic,in-vitro JGABRO O=C(NC1CCCCC1)N(CC[NH+]1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000008586330 194456739 /nfs/dbraw/zinc/45/67/39/194456739.db2.gz COJJDCZEIKOSRF-UHFFFAOYSA-N 1 0 454.571 3.239 40 0 JGABRO COc1ccccc1NC(=O)N(CCC[NH+](C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000012709955 195094419 /nfs/dbraw/zinc/09/44/19/195094419.db2.gz LMBHZTVSKLMWCM-UHFFFAOYSA-N 1 0 466.538 3.294 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=[NH+][C@H]1c1ccccc1 ZINC000020636904 195191705 /nfs/dbraw/zinc/19/17/05/195191705.db2.gz JEWROYZIFQSRGT-UXHICEINSA-N 1 0 474.483 3.234 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@@H]1c1ccc(Cl)cc1 ZINC000020637172 195192154 /nfs/dbraw/zinc/19/21/54/195192154.db2.gz GAYMZQKKPQWAQW-WOJBJXKFSA-N 1 0 458.921 3.008 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@H]1c1ccc(C)cc1 ZINC000020674510 195199109 /nfs/dbraw/zinc/19/91/09/195199109.db2.gz GEAHXCFOSQTKPA-SFTDATJTSA-N 1 0 454.958 3.177 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(Cl)c3)CC2)=[NH+][C@@H]1c1ccc(C)cc1 ZINC000020674525 195199492 /nfs/dbraw/zinc/19/94/92/195199492.db2.gz VRLXJTZEGHEUSK-NHCUHLMSSA-N 1 0 454.958 3.177 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@@H]1c1ccc(F)cc1 ZINC000020674731 195199576 /nfs/dbraw/zinc/19/95/76/195199576.db2.gz IFCDFGHEYKBSFX-WOJBJXKFSA-N 1 0 458.921 3.008 40 0 JGABRO COc1ccc([C@@H](O)C[N@H+]2CC=C(c3nc4c(c(N5CCOCC5)n3)CCCC4)CC2)cc1 ZINC000057742114 195359237 /nfs/dbraw/zinc/35/92/37/195359237.db2.gz URBHMOVUSFUZNU-DEOSSOPVSA-N 1 0 450.583 3.023 40 0 JGABRO CCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CC[NH+](C)CC2)cc1 ZINC000021595542 195317853 /nfs/dbraw/zinc/31/78/53/195317853.db2.gz HMEVSOXEHLSIIN-UHFFFAOYSA-N 1 0 470.595 3.141 40 0 JGABRO CC(C)(C)NC(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1 ZINC000012482899 518737171 /nfs/dbraw/zinc/73/71/71/518737171.db2.gz LTDAKQINLZYYCQ-SFTDATJTSA-N 1 0 453.631 3.070 40 0 biogenic,in-vitro JGABRO CC[NH+](CC)CCCNC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000006193138 520621450 /nfs/dbraw/zinc/62/14/50/520621450.db2.gz GEUXAFGADYCMCK-NRFANRHFSA-N 1 0 460.644 3.124 40 0 JGABRO CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000004393014 523773950 /nfs/dbraw/zinc/77/39/50/523773950.db2.gz XGZZHZMWIXFATA-UEZBDDGYSA-N 1 0 476.573 3.090 40 0 investigational JGABRO CC[C@H](C)[NH+](CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1)[C@@H](C)CC ZINC000013561511 523936543 /nfs/dbraw/zinc/93/65/43/523936543.db2.gz SCEMPILNCKZZCG-IRXDYDNUSA-N 1 0 475.037 3.446 40 0 JGABRO COc1ccc(COC[C@@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC ZINC000022573333 524116173 /nfs/dbraw/zinc/11/61/73/524116173.db2.gz VTKKCNOAWJNBFN-FQEVSTJZSA-N 1 0 454.489 3.422 40 0 JGABRO COc1ccccc1CNC(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1 ZINC000003838704 524477998 /nfs/dbraw/zinc/47/79/98/524477998.db2.gz IXBDOEPVGCSZRH-HUVFLSCGSA-N 1 0 451.615 3.436 40 0 biogenic,in-vitro JGABRO COc1ccc(NC(=O)c2ccc(C[NH+]3CCC(C)CC3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000044882249 524634394 /nfs/dbraw/zinc/63/43/94/524634394.db2.gz TTXICFIHSDISNS-UHFFFAOYSA-N 1 0 487.622 3.200 40 0 JGABRO COc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1C(=O)NC(C)C ZINC000044874887 525066179 /nfs/dbraw/zinc/06/61/79/525066179.db2.gz SYYQMVLFYPAZOO-UHFFFAOYSA-N 1 0 459.612 3.298 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccccc1Cl ZINC000044873740 525152265 /nfs/dbraw/zinc/15/22/65/525152265.db2.gz XQRJHSBBQZEWND-UHFFFAOYSA-N 1 0 450.004 3.408 40 0 JGABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 ZINC000044872699 526656318 /nfs/dbraw/zinc/65/63/18/526656318.db2.gz QOOAWCIQCYHBMA-UHFFFAOYSA-N 1 0 473.614 3.280 40 0 JGABRO COc1ccccc1NC(=S)N(CCC[NH+](C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006135726 554507850 /nfs/dbraw/zinc/50/78/50/554507850.db2.gz PRUFGCWIELLGBM-UHFFFAOYSA-N 1 0 468.579 3.416 40 0 JGABRO C[NH+](C)CCCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000006198522 554519794 /nfs/dbraw/zinc/51/97/94/554519794.db2.gz SDQZBZPUNDZNHL-UHFFFAOYSA-N 1 0 458.628 3.260 40 0 JGABRO COc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1Br ZINC000006287972 554527396 /nfs/dbraw/zinc/52/73/96/554527396.db2.gz GXVKZJUMHHZKFO-UHFFFAOYSA-N 1 0 463.401 3.336 40 0 JGABRO Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)NCCC[NH+](C)C)c1 ZINC000006442686 554537020 /nfs/dbraw/zinc/53/70/20/554537020.db2.gz MGTBHRUCDAFVLX-UHFFFAOYSA-N 1 0 494.661 3.479 40 0 JGABRO CCOCC[NH+]1CCN(c2c(CC)c(C)nc3cc(-c4cc(OC)cc(OC)c4)nn32)CC1 ZINC000008828652 554719267 /nfs/dbraw/zinc/71/92/67/554719267.db2.gz STAITCCRXGTZFI-UHFFFAOYSA-N 1 0 453.587 3.443 40 0 JGABRO CC(C)[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013500251 555438130 /nfs/dbraw/zinc/43/81/30/555438130.db2.gz RZTHVDNSDWKQBT-PGRDOPGGSA-N 1 0 482.585 3.377 40 0 JGABRO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013501217 555448672 /nfs/dbraw/zinc/44/86/72/555448672.db2.gz BFSADXPNZYHZDV-FQEVSTJZSA-N 1 0 496.568 3.092 40 0 JGABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2ccccc2OC)cc1 ZINC000013668918 555558395 /nfs/dbraw/zinc/55/83/95/555558395.db2.gz FYSRNJDEOSPHFA-UHFFFAOYSA-N 1 0 489.638 3.137 40 0 JGABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCC2)c2cccc(Cl)c2)cc1 ZINC000013669421 555559432 /nfs/dbraw/zinc/55/94/32/555559432.db2.gz PBXKSKQDQGTISM-UHFFFAOYSA-N 1 0 466.003 3.146 40 0 JGABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2ccccc2)cc1OC ZINC000013669517 555559565 /nfs/dbraw/zinc/55/95/65/555559565.db2.gz IJYPDIOPUODAMP-UHFFFAOYSA-N 1 0 489.638 3.281 40 0 JGABRO Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCC[NH+]3CCCCCC3)Oc3ccccc32)cc1 ZINC000013670575 555561313 /nfs/dbraw/zinc/56/13/13/555561313.db2.gz FSSAUGXBKJMAKZ-XMMPIXPASA-N 1 0 471.623 3.334 40 0 JGABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc(C)c(C)cc3[nH]c2=O)CC1 ZINC000020079915 555628860 /nfs/dbraw/zinc/62/88/60/555628860.db2.gz CHURGYGCLOHMDA-DEOSSOPVSA-N 1 0 475.572 3.046 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCCC[NH+]1CCCCC1)c1cc(Cl)c(Cl)cc1Cl ZINC000010278689 555672019 /nfs/dbraw/zinc/67/20/19/555672019.db2.gz BRHXUZRROVVWSH-UHFFFAOYSA-N 1 0 456.823 3.405 40 0 JGABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000010281033 555672242 /nfs/dbraw/zinc/67/22/42/555672242.db2.gz CDVYRKNLTUJDLS-UHFFFAOYSA-N 1 0 455.624 3.390 40 0 JGABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000010281521 555672592 /nfs/dbraw/zinc/67/25/92/555672592.db2.gz UXMOMRLHJJNYQJ-UHFFFAOYSA-N 1 0 492.041 3.277 40 0 JGABRO O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCC1 ZINC000010450037 555716476 /nfs/dbraw/zinc/71/64/76/555716476.db2.gz FNOXVARNYMECAJ-UHFFFAOYSA-N 1 0 480.428 3.247 40 0 JGABRO COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(N3CC[NH+](C)CC3)cc2)c(F)c1F ZINC000014271836 555767881 /nfs/dbraw/zinc/76/78/81/555767881.db2.gz YQDUEWXMQJAKDZ-UHFFFAOYSA-N 1 0 456.465 3.130 40 0 JGABRO Cn1c2nc(N3CC[NH+](Cc4cccc5ccccc54)CC3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000020572013 555823633 /nfs/dbraw/zinc/82/36/33/555823633.db2.gz UNMSWHDHMPEIBT-UHFFFAOYSA-N 1 0 494.599 3.141 40 0 JGABRO CC(C)(C)NC(=O)COc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1 ZINC000022109003 555875847 /nfs/dbraw/zinc/87/58/47/555875847.db2.gz ZLSSNUIZXYLBGZ-UHFFFAOYSA-N 1 0 454.600 3.228 40 0 JGABRO COc1cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OCc2ccccc2)cc2ccccc21 ZINC000015721355 555955557 /nfs/dbraw/zinc/95/55/57/555955557.db2.gz GTCAXNMYHHVBSK-NRFANRHFSA-N 1 0 463.538 3.345 40 0 JGABRO O=C(NCCCN1CC[NH+](CCCNC(=O)Nc2ccccc2F)CC1)Nc1ccccc1F ZINC000023468466 556073608 /nfs/dbraw/zinc/07/36/08/556073608.db2.gz LIRJLOILRIBUJI-UHFFFAOYSA-N 1 0 474.556 3.306 40 0 JGABRO O=C(NCC[NH+]1CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 ZINC000026108810 556241633 /nfs/dbraw/zinc/24/16/33/556241633.db2.gz PZGJNGJZBBFHAD-UHFFFAOYSA-N 1 0 462.443 3.137 40 0 JGABRO O=C(NCC[NH+]1CCCCC1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000026110314 556242548 /nfs/dbraw/zinc/24/25/48/556242548.db2.gz ATWDMTIDEMCSEK-QGZVFWFLSA-N 1 0 462.443 3.137 40 0 JGABRO CCC[NH+]1CCN([C@@H](c2nnnn2C2CCCCC2)c2cc3cc(OC)ccc3[nH]c2=O)CC1 ZINC000019503429 556350363 /nfs/dbraw/zinc/35/03/63/556350363.db2.gz VJUKKUAJWBATMG-HSZRJFAPSA-N 1 0 465.602 3.145 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@H]1c1cccc(Cl)c1 ZINC000019817730 556384053 /nfs/dbraw/zinc/38/40/53/556384053.db2.gz 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40 0 JGABRO COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c3ccccn3)on1)CC2 ZINC000012482245 291498905 /nfs/dbraw/zinc/49/89/05/291498905.db2.gz GCZPYIZOKKVSHZ-ICSRJNTNSA-N 1 0 476.577 3.497 40 0 biogenic,in-vitro JGABRO COc1ccccc1-c1cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CNC(=O)COc2ccccc2)n(C)n1 ZINC000012601961 195047439 /nfs/dbraw/zinc/04/74/39/195047439.db2.gz FBTYPVFOBAESHO-MZKRTTBSSA-N 1 0 460.578 3.469 40 0 biogenic,in-vitro JGABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCNC(C)=O)C[C@@H](c3ccccc3F)N21 ZINC000012602987 195048087 /nfs/dbraw/zinc/04/80/87/195048087.db2.gz MGXYTULNMXEFNW-FHTWRSQISA-N 1 0 478.568 3.377 40 0 biogenic,in-vitro JGABRO COc1ccccc1NC(=O)N(CC[NH+](C)C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000012709001 195093863 /nfs/dbraw/zinc/09/38/63/195093863.db2.gz JYMYRRIMSIEFBK-UHFFFAOYSA-N 1 0 454.527 3.150 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@H]1c1ccc(Cl)cc1 ZINC000020637120 195191992 /nfs/dbraw/zinc/19/19/92/195191992.db2.gz 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C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)C1 ZINC000020458830 524882666 /nfs/dbraw/zinc/88/26/66/524882666.db2.gz HVGNIRQZNKFHCW-OALUTQOASA-N 1 0 470.079 3.366 40 0 JGABRO Cc1cc(I)c2c(c1)C(=O)C(CN1CCCC1)(C[NH+]1CCCC1)CO2 ZINC000016284101 525011576 /nfs/dbraw/zinc/01/15/76/525011576.db2.gz WINYYFSWOZGDRX-UHFFFAOYSA-N 1 0 454.352 3.353 40 0 JGABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccccc1 ZINC000006193406 554517642 /nfs/dbraw/zinc/51/76/42/554517642.db2.gz GYIZZSSVNYTNEZ-UHFFFAOYSA-N 1 0 466.607 3.475 40 0 JGABRO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@]21C(=O)Nc2ccc(C)cc21 ZINC000009316851 555091914 /nfs/dbraw/zinc/09/19/14/555091914.db2.gz KZGDKLQOSJUMPD-DUHPJZPXSA-N 1 0 465.937 3.397 40 0 JGABRO COc1ccc(Cn2nnnc2[C@H](C(C)C)N(CCCO)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 ZINC000013498574 555422128 /nfs/dbraw/zinc/42/21/28/555422128.db2.gz NLZUZUJPJVUKSL-VWLOTQADSA-N 1 0 490.608 3.462 40 0 JGABRO CCOCC[NH+]1CCN(c2c3c(nc4cc(-c5cc(OC)cc(OC)c5)nn42)CCC3)CC1 ZINC000013561495 555494657 /nfs/dbraw/zinc/49/46/57/555494657.db2.gz BFPUCWGPYJIIFX-UHFFFAOYSA-N 1 0 451.571 3.061 40 0 JGABRO CCOc1ccc(N(CC(=O)NCCC[NH+]2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000013668810 555558037 /nfs/dbraw/zinc/55/80/37/555558037.db2.gz PZAKNRUSYCRPJH-UHFFFAOYSA-N 1 0 459.612 3.191 40 0 JGABRO CC[C@@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 ZINC000013676126 555566973 /nfs/dbraw/zinc/56/69/73/555566973.db2.gz RRCLGVPTPDVWGX-LJQANCHMSA-N 1 0 451.633 3.254 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)CC2)cc1 ZINC000009991720 555587467 /nfs/dbraw/zinc/58/74/67/555587467.db2.gz YKVCCEYKYSRECB-UHFFFAOYSA-N 1 0 471.623 3.008 40 0 JGABRO COc1ccc(S(=O)(=O)NCCC[NH+]2CCCCCC2)cc1C(=O)N1CCC(C)CC1 ZINC000010111326 555622529 /nfs/dbraw/zinc/62/25/29/555622529.db2.gz FFUZRPBCSVIPOS-UHFFFAOYSA-N 1 0 451.633 3.112 40 0 JGABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCCN1CCOCC1 ZINC000020098003 555632954 /nfs/dbraw/zinc/63/29/54/555632954.db2.gz WIALVCDQJPYQDS-XMMPIXPASA-N 1 0 499.725 3.028 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3C[NH+]3CCCCC3)CC2)cc1 ZINC000010281057 555672302 /nfs/dbraw/zinc/67/23/02/555672302.db2.gz RMFWFYCAJHWLEE-UHFFFAOYSA-N 1 0 485.650 3.398 40 0 JGABRO CN(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000010456647 555717363 /nfs/dbraw/zinc/71/73/63/555717363.db2.gz SEOBDOIQPJDIOO-UHFFFAOYSA-N 1 0 450.004 3.263 40 0 JGABRO CC1CC[NH+](CCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1 ZINC000010540604 555723927 /nfs/dbraw/zinc/72/39/27/555723927.db2.gz ZSADSITZVTZNHQ-UHFFFAOYSA-N 1 0 459.612 3.483 40 0 JGABRO C[NH+]1CCN(CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 ZINC000022829953 555956249 /nfs/dbraw/zinc/95/62/49/555956249.db2.gz IARABFNLTPYVJD-VWLOTQADSA-N 1 0 487.069 3.482 40 0 JGABRO CC1CC[NH+](CCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)CC1 ZINC000022914012 555969364 /nfs/dbraw/zinc/96/93/64/555969364.db2.gz LZYFYXVYEKWPFG-UHFFFAOYSA-N 1 0 498.693 3.045 40 0 JGABRO COc1ccc([C@@H](c2nnnn2Cc2ccco2)N2CC[NH+](C3CCCCC3)CC2)cc1OC ZINC000022929591 555981985 /nfs/dbraw/zinc/98/19/85/555981985.db2.gz ZFULOIOCBOXYPL-DEOSSOPVSA-N 1 0 466.586 3.371 40 0 JGABRO O=C(NCC[NH+]1CCCCC1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 ZINC000026110800 556242871 /nfs/dbraw/zinc/24/28/71/556242871.db2.gz ZZJVAMCCAMFCLK-MRXNPFEDSA-N 1 0 462.443 3.137 40 0 JGABRO CCC[NH+]1CCN([C@H](c2nnnn2C(C)(C)CC)c2cc3cc(OCC)ccc3[nH]c2=O)CC1 ZINC000019503435 556350356 /nfs/dbraw/zinc/35/03/56/556350356.db2.gz FCRGHQZZXXUGIJ-QFIPXVFZSA-N 1 0 467.618 3.175 40 0 JGABRO C[NH+](C)C1CCN(C(=O)c2ccc3ccc(N4CCN(C(=O)c5ccccc5)CC4)n3c2)CC1 ZINC000096155990 569736601 /nfs/dbraw/zinc/73/66/01/569736601.db2.gz HTZNVPGPWHGWNU-UHFFFAOYSA-N 1 0 459.594 3.068 40 0 JGABRO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C)[NH2+][C@@]32c3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1 ZINC000100164811 569754533 /nfs/dbraw/zinc/75/45/33/569754533.db2.gz VUQHWNUXYMFITN-ALKLHORSSA-N 1 0 485.515 3.374 40 0 JGABRO O=C(C1CC[NH+](Cc2ccc(Cl)cc2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000039762334 569811654 /nfs/dbraw/zinc/81/16/54/569811654.db2.gz DVCFVKRNOLJYPJ-UHFFFAOYSA-N 1 0 462.015 3.085 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)C2)cc1 ZINC000044874857 569839846 /nfs/dbraw/zinc/83/98/46/569839846.db2.gz SQHMRYIGFCUJEN-QHCPKHFHSA-N 1 0 485.650 3.398 40 0 JGABRO COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223048164 569897725 /nfs/dbraw/zinc/89/77/25/569897725.db2.gz JYNYLLRVYPGAQD-BJKOFHAPSA-N 1 0 471.671 3.231 40 0 JGABRO COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223718775 569920981 /nfs/dbraw/zinc/92/09/81/569920981.db2.gz ZBHAHWIUZTVSAA-DQEYMECFSA-N 1 0 499.681 3.148 40 0 JGABRO COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223718861 569921005 /nfs/dbraw/zinc/92/10/05/569921005.db2.gz ZBHAHWIUZTVSAA-LOSJGSFVSA-N 1 0 499.681 3.148 40 0 JGABRO COc1cccc(N(CCCC(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)S(C)(=O)=O)c1 ZINC000223759697 569922400 /nfs/dbraw/zinc/92/24/00/569922400.db2.gz OLSCQGIQPWUUFI-UHFFFAOYSA-N 1 0 475.611 3.353 40 0 JGABRO COc1ccccc1N(CCCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(C)(=O)=O ZINC000224512073 569946815 /nfs/dbraw/zinc/94/68/15/569946815.db2.gz GCQNTNFRJPPVBP-UHFFFAOYSA-N 1 0 459.612 3.154 40 0 JGABRO COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000224537626 569947646 /nfs/dbraw/zinc/94/76/46/569947646.db2.gz SFNZHCJGFQQMOA-UHFFFAOYSA-N 1 0 473.639 3.180 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCC2)c1)c1cccc(Br)c1 ZINC000224598937 569950007 /nfs/dbraw/zinc/95/00/07/569950007.db2.gz ANGJCZLZCUHBEV-UHFFFAOYSA-N 1 0 480.428 3.127 40 0 JGABRO COc1ccc(N([C@@H](C)C(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(C)(=O)=O)cc1Cl ZINC000224611377 569950657 /nfs/dbraw/zinc/95/06/57/569950657.db2.gz VCRCGSRWDHKLOL-KRWDZBQOSA-N 1 0 480.030 3.415 40 0 JGABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000224621795 569951148 /nfs/dbraw/zinc/95/11/48/569951148.db2.gz OJOCXNPXNIKSJQ-UHFFFAOYSA-N 1 0 473.614 3.280 40 0 JGABRO COc1ccc(N(CCCC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(C)(=O)=O)cc1 ZINC000224633144 569951633 /nfs/dbraw/zinc/95/16/33/569951633.db2.gz WHSLPBLNDUWCMU-UHFFFAOYSA-N 1 0 459.612 3.154 40 0 JGABRO CCOc1ccccc1N(CC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)S(C)(=O)=O ZINC000224653931 569952296 /nfs/dbraw/zinc/95/22/96/569952296.db2.gz QVVONOLZONMSOX-UHFFFAOYSA-N 1 0 459.612 3.154 40 0 JGABRO COc1ccc(Cl)cc1N(CC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)S(C)(=O)=O ZINC000224654543 569952361 /nfs/dbraw/zinc/95/23/61/569952361.db2.gz FOMJOJBUYSHOAO-UHFFFAOYSA-N 1 0 480.030 3.417 40 0 JGABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000224680460 569953463 /nfs/dbraw/zinc/95/34/63/569953463.db2.gz JSYKYWSENSNIGM-UHFFFAOYSA-N 1 0 461.653 3.451 40 0 JGABRO COc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCC2)cc1C(=O)N1CCCC1 ZINC000224775783 569957139 /nfs/dbraw/zinc/95/71/39/569957139.db2.gz FMHPVSXTBSXIJF-UHFFFAOYSA-N 1 0 457.596 3.006 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1ccc(F)cc1F ZINC000224843002 569959979 /nfs/dbraw/zinc/95/99/79/569959979.db2.gz QJOCRGOFKCCYSO-UHFFFAOYSA-N 1 0 451.539 3.033 40 0 JGABRO C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224851683 569960327 /nfs/dbraw/zinc/96/03/27/569960327.db2.gz FSCCKWZNNGMFGJ-IBGZPJMESA-N 1 0 459.612 3.152 40 0 JGABRO C[NH+]1CCC(Oc2ccc(NC(=O)CCCN(c3ccccc3F)S(C)(=O)=O)cc2)CC1 ZINC000225253708 569986121 /nfs/dbraw/zinc/98/61/21/569986121.db2.gz SQJUFVNFEDXANA-UHFFFAOYSA-N 1 0 463.575 3.484 40 0 JGABRO COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000225508680 570000962 /nfs/dbraw/zinc/00/09/62/570000962.db2.gz YJDCTMCLHPIHAU-MOHJPFBDSA-N 1 0 460.534 3.450 40 0 JGABRO O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CC[N@H+](CC4CCCCC4)C[C@@H]13)O2 ZINC000253394099 570095752 /nfs/dbraw/zinc/09/57/52/570095752.db2.gz AEKISJHNPMOSHI-FIXSFTCYSA-N 1 0 469.626 3.230 40 0 JGABRO Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)N3CC[N@@H+]4CCC[C@H]4C3)c(=O)[nH]c2c1 ZINC000253499014 570100766 /nfs/dbraw/zinc/10/07/66/570100766.db2.gz KNIFUAJPFWFPFQ-OFVILXPXSA-N 1 0 469.593 3.461 40 0 JGABRO COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CC[N@@H+]4CCC[C@H]4C3)cc2c1 ZINC000253499266 570100836 /nfs/dbraw/zinc/10/08/36/570100836.db2.gz SHVMWJFIWXFMQV-WMZHIEFXSA-N 1 0 463.586 3.310 40 0 JGABRO O=c1c(CN2CC[NH+](C[C@H]3Cc4cccc5c4N(CCC5)C3=O)CC2)cc2cccc3c2n1CCC3 ZINC000256027844 570106623 /nfs/dbraw/zinc/10/66/23/570106623.db2.gz FYVPPVOHPZAWHG-AREMUKBSSA-N 1 0 482.628 3.217 40 0 JGABRO CC(=O)N[C@]12CN(C(=O)c3cccc(-n4nc(C)cc4C)c3)[C@H](c3ccccc3)[C@H]1CC[NH2+]C2 ZINC000257202004 570108367 /nfs/dbraw/zinc/10/83/67/570108367.db2.gz AKBHGLBNYRECSO-RGSZASNESA-N 1 0 457.578 3.171 40 0 JGABRO COc1cccc(-c2cccc(CC3(C(=O)NCCN4CC[NH+](C)CC4)CCOCC3)c2)c1 ZINC000257204462 570109180 /nfs/dbraw/zinc/10/91/80/570109180.db2.gz AUSHHBFEXHFDLR-UHFFFAOYSA-N 1 0 451.611 3.065 40 0 JGABRO CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(CC(=O)Nc1nc3ccc(C)cc3s1)C2 ZINC000257207797 570110249 /nfs/dbraw/zinc/11/02/49/570110249.db2.gz BJHDOYKSNIOMJL-ZOSUSCCZSA-N 1 0 477.634 3.427 40 0 JGABRO CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(CC(=O)Nc1ccc(N3CCCCC3)cc1)C2 ZINC000257209733 570110947 /nfs/dbraw/zinc/11/09/47/570110947.db2.gz BRRGXGWZNQGHDU-CMYDWJSCSA-N 1 0 489.664 3.499 40 0 JGABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 ZINC000409060584 570113966 /nfs/dbraw/zinc/11/39/66/570113966.db2.gz VAJXHNRZSFOUDJ-QNFOJNSQSA-O 1 0 494.955 3.382 40 0 JGABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000409060712 570113968 /nfs/dbraw/zinc/11/39/68/570113968.db2.gz UIDMFHDYORMPDN-JLUQKLKGSA-O 1 0 474.537 3.119 40 0 JGABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2cccc(OC)c2)cc1 ZINC000409060938 570114222 /nfs/dbraw/zinc/11/42/22/570114222.db2.gz XDXYIWZRNGFUDR-VNGKGULCSA-O 1 0 464.929 3.373 40 0 JGABRO COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2cccc(OC)c2)cc1 ZINC000409060936 570114224 /nfs/dbraw/zinc/11/42/24/570114224.db2.gz XDXYIWZRNGFUDR-LMOLPZMTSA-O 1 0 464.929 3.373 40 0 JGABRO COc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2cccc(OC)c2)cc1 ZINC000409060939 570114231 /nfs/dbraw/zinc/11/42/31/570114231.db2.gz XDXYIWZRNGFUDR-WAUWHALJSA-O 1 0 464.929 3.373 40 0 JGABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3OC)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409061151 570114361 /nfs/dbraw/zinc/11/43/61/570114361.db2.gz WGUGYUSUVQZBJP-VNGKGULCSA-O 1 0 464.929 3.373 40 0 JGABRO COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)cc1OC ZINC000409061870 570114697 /nfs/dbraw/zinc/11/46/97/570114697.db2.gz JLDXBZLHDWCLJQ-QNFOJNSQSA-O 1 0 462.501 3.167 40 0 JGABRO CCn1c2ccc(NC(=O)CN3CC[C@]4(CCCO4)[C@@H](OCc4ccccc4)C3)cc2oc1=O ZINC000257222912 570114815 /nfs/dbraw/zinc/11/48/15/570114815.db2.gz DVDBLVVQZJTSLV-JYFHCDHNSA-N 1 0 465.550 3.393 40 0 JGABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 ZINC000409062319 570114934 /nfs/dbraw/zinc/11/49/34/570114934.db2.gz RSMIVMBWBLXZPH-RPWUZVMVSA-O 1 0 477.972 3.431 40 0 JGABRO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cccnc3Nc3cccc(OC)c3)CCN2C)c1 ZINC000257223936 570115275 /nfs/dbraw/zinc/11/52/75/570115275.db2.gz DZPCNWMNOSAOTM-QHCPKHFHSA-N 1 0 459.550 3.322 40 0 JGABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 ZINC000409066143 570116536 /nfs/dbraw/zinc/11/65/36/570116536.db2.gz HGWBHRMYUKUGTG-JWQCQUIFSA-O 1 0 457.554 3.086 40 0 JGABRO Cc1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)on1 ZINC000257232579 570117809 /nfs/dbraw/zinc/11/78/09/570117809.db2.gz GLMUXEKXQXWDAO-UHFFFAOYSA-N 1 0 474.989 3.102 40 0 JGABRO COc1ccc(C[N@@H+]2CCC[C@@H]([C@@](O)(CNC(=O)C(C)(C)C)c3ccccn3)C2)c(OC)c1 ZINC000257235486 570118746 /nfs/dbraw/zinc/11/87/46/570118746.db2.gz GYBHZJAQKDWSIE-IBVKSMDESA-N 1 0 455.599 3.361 40 0 JGABRO C[N@@H+]1CCN(C(=O)C2(C)CCN(c3ncccn3)CC2)C[C@@H](Cc2cnc3ccccc3c2)C1 ZINC000257253454 570124173 /nfs/dbraw/zinc/12/41/73/570124173.db2.gz JYZLYCIVJROOBP-QFIPXVFZSA-N 1 0 458.610 3.264 40 0 JGABRO CCCc1ccc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)o1 ZINC000257261873 570126845 /nfs/dbraw/zinc/12/68/45/570126845.db2.gz LJDHLKXWUHFGBS-AREMUKBSSA-N 1 0 473.589 3.185 40 0 JGABRO CCCc1ccc(CN2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)o1 ZINC000257261874 570126923 /nfs/dbraw/zinc/12/69/23/570126923.db2.gz LJDHLKXWUHFGBS-SANMLTNESA-N 1 0 473.589 3.185 40 0 JGABRO CNC(=O)c1cnn([C@@H]2CCCN(C(=O)C3(C)CC[NH+](CCc4ccccc4)CC3)CC2)c1 ZINC000257278013 570131994 /nfs/dbraw/zinc/13/19/94/570131994.db2.gz OAJWBMMDBGSLJO-HSZRJFAPSA-N 1 0 451.615 3.141 40 0 JGABRO CC(C)C[C@H]([NH3+])C(=O)N1CCC2(CC1)CO[C@@]1(C)CC[C@H]3OC(C)(C)[C@H](O)CC[C@]3(C)O[C@@H]1C2 ZINC000257292518 570136206 /nfs/dbraw/zinc/13/62/06/570136206.db2.gz QLXMGQZTRSRQNA-ISKYWQPHSA-N 1 0 480.690 3.404 40 0 JGABRO CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc(C)c(NCc2cccnc2)c1 ZINC000257306524 570140319 /nfs/dbraw/zinc/14/03/19/570140319.db2.gz SUOUKHMDUNWULP-RUZDIDTESA-N 1 0 457.578 3.075 40 0 JGABRO CC1(C(=O)N2CCO[C@H](C(=O)Nc3ccc4nccnc4c3)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000257328720 570147090 /nfs/dbraw/zinc/14/70/90/570147090.db2.gz XGVRSWUOTMEHNH-DEOSSOPVSA-N 1 0 473.577 3.098 40 0 JGABRO CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)N2CCN(C)CC2)n[nH]1 ZINC000409167177 570153668 /nfs/dbraw/zinc/15/36/68/570153668.db2.gz HNDPZUOKNJVLSF-KRWDZBQOSA-N 1 0 485.441 3.105 40 0 JGABRO CS(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2C[NH+]2CCCCC2)Oc2ccc(Cl)cc21 ZINC000260894968 570162328 /nfs/dbraw/zinc/16/23/28/570162328.db2.gz GYEYVQGDFKKTEY-JOCHJYFZSA-N 1 0 478.014 3.169 40 0 JGABRO C[NH+]1CCN(CCNc2cc(-c3cccc(OC(F)(F)F)c3)nc(NC(C)(C)C)n2)CC1 ZINC000328959837 570179411 /nfs/dbraw/zinc/17/94/11/570179411.db2.gz AVDRIHUCUJHSDL-UHFFFAOYSA-N 1 0 452.525 3.912 40 0 JGABRO C[NH+](C)CCNc1nc(Nc2ccc(I)cc2Cl)cc(C2CC2)n1 ZINC000328981168 570180410 /nfs/dbraw/zinc/18/04/10/570180410.db2.gz GRRQSONVEDCOTL-UHFFFAOYSA-N 1 0 457.747 3.173 40 0 JGABRO C[NH+](C)CCNc1nc(Nc2ccccc2I)cc(-c2ccccc2)n1 ZINC000328991187 570180771 /nfs/dbraw/zinc/18/07/71/570180771.db2.gz ISAQRLNBLDNXOE-UHFFFAOYSA-N 1 0 459.335 3.309 40 0 JGABRO C[NH+]1CCN(CCNc2cc(-c3cccc(OC(F)(F)F)c3)nc(NC3CCCCC3)n2)CC1 ZINC000329016429 570181827 /nfs/dbraw/zinc/18/18/27/570181827.db2.gz NGGTWAUJYFLKBW-UHFFFAOYSA-N 1 0 478.563 3.290 40 0 JGABRO COc1cc2cc(CN(CCC[NH+](C)C)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1OC ZINC000006198442 194420726 /nfs/dbraw/zinc/42/07/26/194420726.db2.gz RTRJPWPOLFHRHF-UHFFFAOYSA-N 1 0 468.623 3.374 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@H]1c1ccc(C)cc1 ZINC000020674507 195199162 /nfs/dbraw/zinc/19/91/62/195199162.db2.gz GEAHXCFOSQTKPA-RTWAWAEBSA-N 1 0 454.958 3.177 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(Cl)c3)CC2)=[NH+][C@H]1c1ccc(C)cc1 ZINC000020674534 195199435 /nfs/dbraw/zinc/19/94/35/195199435.db2.gz VRLXJTZEGHEUSK-SFTDATJTSA-N 1 0 454.958 3.177 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@H]1c1ccc(F)cc1 ZINC000020674740 195199474 /nfs/dbraw/zinc/19/94/74/195199474.db2.gz IFCDFGHEYKBSFX-PMACEKPBSA-N 1 0 458.921 3.008 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@H]1c1cccc(Br)c1 ZINC000020675003 195199866 /nfs/dbraw/zinc/19/98/66/195199866.db2.gz PFGGTRDLMFLXFL-MOPGFXCFSA-N 1 0 456.340 3.214 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@@H]1c1cccc(Cl)c1 ZINC000020801700 195227198 /nfs/dbraw/zinc/22/71/98/195227198.db2.gz WUPUTTUCDVPHIZ-VQTJNVASSA-N 1 0 458.921 3.008 40 0 JGABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000021637826 195318780 /nfs/dbraw/zinc/31/87/80/195318780.db2.gz ZUQSTNPVWQSXLO-OAQYLSRUSA-N 1 0 461.653 3.451 40 0 JGABRO CC(C)(C)OC(=O)C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CC[NH+]1CCC(C(N)=O)CC1 ZINC000020462881 518797936 /nfs/dbraw/zinc/79/79/36/518797936.db2.gz NBEBBIMXTDYMPG-SFTDATJTSA-N 1 0 472.630 3.476 40 0 biogenic,in-vitro JGABRO CCOc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 ZINC000006089929 521123412 /nfs/dbraw/zinc/12/34/12/521123412.db2.gz GPIXUOQDKDBNBX-UHFFFAOYSA-N 1 0 468.579 3.416 40 0 JGABRO COC(=O)c1ccccc1NC(=S)N(CCC[NH+](C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006135725 522284729 /nfs/dbraw/zinc/28/47/29/522284729.db2.gz JMVIULJUGGRSEA-UHFFFAOYSA-N 1 0 496.589 3.194 40 0 JGABRO COc1ccc(C)cc1N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(C)(=O)=O ZINC000044873824 523817644 /nfs/dbraw/zinc/81/76/44/523817644.db2.gz AHXATBWNSHZJIQ-UHFFFAOYSA-N 1 0 459.612 3.072 40 0 JGABRO COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(C)(=O)=O ZINC000044873819 524214649 /nfs/dbraw/zinc/21/46/49/524214649.db2.gz ILMOOWXNGLFGDH-UHFFFAOYSA-N 1 0 480.030 3.417 40 0 JGABRO COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1([NH2+][C@H]2C)c2ccccc2N(Cc2ccc(F)cc2)C1=O ZINC000012417452 524536058 /nfs/dbraw/zinc/53/60/58/524536058.db2.gz RJHHXLKNASKUTO-DEQDFGQZSA-N 1 0 485.515 3.374 40 0 JGABRO COc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 ZINC000006135723 524663064 /nfs/dbraw/zinc/66/30/64/524663064.db2.gz BWMMDAAAXZBBKE-UHFFFAOYSA-N 1 0 468.579 3.416 40 0 JGABRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)C1 ZINC000044845928 524881929 /nfs/dbraw/zinc/88/19/29/524881929.db2.gz AIOYRVPMIDUZJK-ROUUACIJSA-N 1 0 459.587 3.486 40 0 JGABRO CS(=O)(=O)N(CCCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc2c(c1)OCO2 ZINC000044874666 525155224 /nfs/dbraw/zinc/15/52/24/525155224.db2.gz YQWLPKSFBOSHPY-UHFFFAOYSA-N 1 0 487.622 3.264 40 0 JGABRO Cc1c(Cl)cccc1N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(C)(=O)=O ZINC000044857310 525756518 /nfs/dbraw/zinc/75/65/18/525756518.db2.gz OGZJFELNIJGSMY-UHFFFAOYSA-N 1 0 450.004 3.327 40 0 JGABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000044872704 526655862 /nfs/dbraw/zinc/65/58/62/526655862.db2.gz ARAYIGFBGXGETN-UHFFFAOYSA-N 1 0 473.614 3.280 40 0 JGABRO O=C([O-])C[C@@H]1CC[N@H+](Cc2ccc(F)cc2)C[C@@H]1CC[NH+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000012480980 527630057 /nfs/dbraw/zinc/63/00/57/527630057.db2.gz YXFDKHISBMNSPB-CWBXHPNXSA-N 1 0 467.585 3.410 40 0 biogenic,in-vitro JGABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)Nc3ccccc3C(=O)OC)cc2c1 ZINC000000885332 553824541 /nfs/dbraw/zinc/82/45/41/553824541.db2.gz LNPKUAVJMBRSOE-UHFFFAOYSA-N 1 0 482.606 3.474 40 0 JGABRO Cc1cccc(NC(=S)N(CC[NH+](C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 ZINC000000891532 553829361 /nfs/dbraw/zinc/82/93/61/553829361.db2.gz QAXJXGKEAQKZMM-UHFFFAOYSA-N 1 0 452.580 3.368 40 0 JGABRO COc1ccc(CCNC(=O)C2CC[NH+](CCc3ccc(OC)c(OC)c3)CC2)cc1OC ZINC000004963753 554484114 /nfs/dbraw/zinc/48/41/14/554484114.db2.gz JXRVBIASXYATOQ-UHFFFAOYSA-N 1 0 456.583 3.334 40 0 JGABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1 ZINC000006193011 554517056 /nfs/dbraw/zinc/51/70/56/554517056.db2.gz BHGIVCCJQHUEQW-UHFFFAOYSA-N 1 0 470.595 3.458 40 0 JGABRO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cccc(I)c3)cc2)CC1 ZINC000006288044 554527392 /nfs/dbraw/zinc/52/73/92/554527392.db2.gz UXLISIWUJIUYKM-UHFFFAOYSA-N 1 0 480.375 3.170 40 0 JGABRO CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCC[NH+](C)C)cc1 ZINC000006599875 554554749 /nfs/dbraw/zinc/55/47/49/554554749.db2.gz ZGHSGRRSOGMFEF-UHFFFAOYSA-N 1 0 468.583 3.199 40 0 JGABRO COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCC[NH+](C)C)c(OC)c1 ZINC000006878656 554560230 /nfs/dbraw/zinc/56/02/30/554560230.db2.gz NBXIMRGOYMGKIR-UHFFFAOYSA-N 1 0 456.572 3.040 40 0 JGABRO CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NC(=O)Nc5ccc(C)cc5)c43)C2)CC1 ZINC000008300732 554565853 /nfs/dbraw/zinc/56/58/53/554565853.db2.gz GCJXHBWMJVPCSP-VQTJNVASSA-N 1 0 463.582 3.231 40 0 biogenic,in-vitro JGABRO COc1ccc(Cn2nnnc2[C@@H](C(C)C)N(CCCO)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 ZINC000013498573 555422119 /nfs/dbraw/zinc/42/21/19/555422119.db2.gz NLZUZUJPJVUKSL-RUZDIDTESA-N 1 0 490.608 3.462 40 0 JGABRO COCCn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000013498821 555425026 /nfs/dbraw/zinc/42/50/26/555425026.db2.gz CVVNGJDTWCYZQF-QHCPKHFHSA-N 1 0 482.585 3.074 40 0 JGABRO CCn1c(SCC[NH+]2CCCC2)nnc1[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 ZINC000013565182 555501188 /nfs/dbraw/zinc/50/11/88/555501188.db2.gz JKUFKAKIVDYHSM-SFHVURJKSA-N 1 0 457.600 3.234 40 0 JGABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+](C)C)c2cccc(Br)c2)cc1 ZINC000013672397 555563948 /nfs/dbraw/zinc/56/39/48/555563948.db2.gz SQLQPCXBGSMRRP-UHFFFAOYSA-N 1 0 468.417 3.021 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCC[NH+]1CCC(C)CC1 ZINC000013675546 555566653 /nfs/dbraw/zinc/56/66/53/555566653.db2.gz JHCHMXGWGCNJEM-UHFFFAOYSA-N 1 0 451.633 3.112 40 0 JGABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2ccccc2OC)cc1 ZINC000010111208 555622516 /nfs/dbraw/zinc/62/25/16/555622516.db2.gz ZGZAERVDYAOJHP-UHFFFAOYSA-N 1 0 489.638 3.281 40 0 JGABRO CCOc1ccccc1N(CC(=O)NCCC[NH+]1CCCCC1)S(=O)(=O)c1ccccc1 ZINC000010277236 555671361 /nfs/dbraw/zinc/67/13/61/555671361.db2.gz UKVVPCJDMCPODO-UHFFFAOYSA-N 1 0 459.612 3.273 40 0 JGABRO COc1ccc(N(CC(=O)NCCC[NH+]2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl ZINC000010450043 555716513 /nfs/dbraw/zinc/71/65/13/555716513.db2.gz BVGUYGIGHSOKRO-UHFFFAOYSA-N 1 0 466.003 3.146 40 0 JGABRO Cc1ccccc1N(CC(=O)NCCC[NH+]1CCCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000010450140 555716718 /nfs/dbraw/zinc/71/67/18/555716718.db2.gz XKMGQUUTYBGHPP-UHFFFAOYSA-N 1 0 450.004 3.446 40 0 JGABRO COc1ccc(OC)c(N(CC(=O)NCCC[NH+]2CCC(C)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000010540387 555723956 /nfs/dbraw/zinc/72/39/56/555723956.db2.gz OIFKARXHJYYQTF-UHFFFAOYSA-N 1 0 489.638 3.137 40 0 JGABRO COc1cc([C@H](c2nnnn2C(C)(C)C)N2CC[NH+](C3CCCC3)CC2)cc(OC)c1OC ZINC000022928733 555980248 /nfs/dbraw/zinc/98/02/48/555980248.db2.gz VFANHPUAERXUOF-OAQYLSRUSA-N 1 0 458.607 3.104 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)C2)cc1 ZINC000024115798 556122297 /nfs/dbraw/zinc/12/22/97/556122297.db2.gz XAHIXWGCRLWLJL-QFIPXVFZSA-N 1 0 471.623 3.008 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3C[NH+]3CCCCC3)C2)cc1 ZINC000024182419 556125456 /nfs/dbraw/zinc/12/54/56/556125456.db2.gz ABFIVBLXPSUIIN-QHCPKHFHSA-N 1 0 485.650 3.398 40 0 JGABRO Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](C4CCCCC4)CC3)c(=O)[nH]c12 ZINC000019236444 556337018 /nfs/dbraw/zinc/33/70/18/556337018.db2.gz YBMPGLRAKINCFV-DHLKQENFSA-N 1 0 491.640 3.042 40 0 JGABRO CCC[NH+]1CCN([C@H](c2nnnn2C2CCCCC2)c2cc3cc(OC)ccc3[nH]c2=O)CC1 ZINC000019503431 556350389 /nfs/dbraw/zinc/35/03/89/556350389.db2.gz VJUKKUAJWBATMG-QHCPKHFHSA-N 1 0 465.602 3.145 40 0 JGABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000032463469 556435856 /nfs/dbraw/zinc/43/58/56/556435856.db2.gz KBOREEVKMVSDCZ-NRFANRHFSA-N 1 0 459.587 3.139 40 0 JGABRO C[N@@H+]1[C@@H]2CCN(Cc3cccc(OC(F)(F)F)c3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)Nc1ccccc1 ZINC000096536598 560052447 /nfs/dbraw/zinc/05/24/47/560052447.db2.gz JQPCEYRPWWJSDW-WPYKKVEZSA-N 1 0 490.526 3.377 40 0 biogenic,in-vitro JGABRO COc1ccc(Cn2c3ccc(C(=O)Nc4ccc(N5CC[NH+](C)CC5)cc4)cc3[nH]c2=O)cc1 ZINC000008686497 562952782 /nfs/dbraw/zinc/95/27/82/562952782.db2.gz UXRGUAUTVYRKBY-UHFFFAOYSA-N 1 0 471.561 3.391 40 0 JGABRO O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+]1CCN(c2ccccn2)CC1)c1ccc(C(F)(F)F)cc1 ZINC000020503891 565105975 /nfs/dbraw/zinc/10/59/75/565105975.db2.gz FDQMFYWZROBTHT-QNWVGRARSA-N 1 0 487.570 3.363 40 0 biogenic,in-vitro JGABRO COc1ccc(-c2cc([C@H]3C[N@@H+]4CC[C@H]3C[C@@H]4CNC(=O)c3ccc4c(c3)OCO4)n(C)n2)cc1 ZINC000008635375 569592380 /nfs/dbraw/zinc/59/23/80/569592380.db2.gz RAVSRCLZVPQWGZ-DWLFOUALSA-N 1 0 474.561 3.432 40 0 biogenic,in-vitro JGABRO CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5 ZINC000034000485 569639423 /nfs/dbraw/zinc/63/94/23/569639423.db2.gz XGZZHZMWIXFATA-BNSGUOTOSA-N 1 0 476.573 3.090 40 0 JGABRO COc1cc2c(cc1OC)[C@@H](C[N@@H+](C)CCCN1CCc3cc(O)c(OC)cc3CC1=O)C2 ZINC000077287245 569705565 /nfs/dbraw/zinc/70/55/65/569705565.db2.gz QBMUBWFMPCQUGQ-HXUWFJFHSA-N 1 0 454.567 3.007 40 0 in-vitro JGABRO COc1cc2c(cc1OC)[C@@H](C[N@@H+](C)CCCN1CCc3cc(OC)c(O)cc3CC1=O)C2 ZINC000077287247 569705664 /nfs/dbraw/zinc/70/56/64/569705664.db2.gz BMPIAMMIUINAOW-HXUWFJFHSA-N 1 0 454.567 3.007 40 0 in-vitro JGABRO C[C@H]1CN(S(=O)(=O)c2cc(C(=O)NC[C@@H](c3cccs3)[NH+](C)C)ccc2Cl)C[C@H](C)O1 ZINC000035736485 569709459 /nfs/dbraw/zinc/70/94/59/569709459.db2.gz QPVYEZOOWDOGQS-MPGHIAIKSA-N 1 0 486.059 3.232 40 0 JGABRO COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CC[NH+](Cc4ccc(F)cc4)CC3)O2)c1 ZINC000096036641 569732279 /nfs/dbraw/zinc/73/22/79/569732279.db2.gz XTFRMSZZGNFMDY-HSZRJFAPSA-N 1 0 464.541 3.237 40 0 JGABRO CCOc1cc(C[NH2+][C@@H](C)c2ccccc2)cc(I)c1OCC(N)=O ZINC000036612879 569777958 /nfs/dbraw/zinc/77/79/58/569777958.db2.gz NEEATMLVSVAKFL-ZDUSSCGKSA-N 1 0 454.308 3.405 40 0 JGABRO COc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(I)c1OCC(N)=O ZINC000036612890 569778001 /nfs/dbraw/zinc/77/80/01/569778001.db2.gz BKGQAPJQMHXJAV-UHFFFAOYSA-N 1 0 470.351 3.222 40 0 JGABRO O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039747742 569811257 /nfs/dbraw/zinc/81/12/57/569811257.db2.gz SSIMAYYTIRHSRX-UHFFFAOYSA-N 1 0 478.014 3.212 40 0 JGABRO O=C(NC[C@H]1CCC[N@@H+]2CCCC[C@H]12)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000103866157 569838693 /nfs/dbraw/zinc/83/86/93/569838693.db2.gz QRLCATAVPBJZDI-VLVHOKLOSA-N 1 0 465.635 3.291 40 0 JGABRO COc1cccc(NC(=O)c2ccc3nnc([C@@H]4C[N@H+](Cc5ccccc5)CCN4C)n3c2)c1 ZINC000107189334 569856264 /nfs/dbraw/zinc/85/62/64/569856264.db2.gz LVTYFEDWGQWBPT-QHCPKHFHSA-N 1 0 456.550 3.479 40 0 JGABRO O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000113737627 569862008 /nfs/dbraw/zinc/86/20/08/569862008.db2.gz AGPIHNZOZNKRGT-ZDUSSCGKSA-N 1 0 455.914 3.339 40 0 JGABRO Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC[NH+](C)CC2)c2cccc(Cl)c2C)cc1 ZINC000113934597 569862373 /nfs/dbraw/zinc/86/23/73/569862373.db2.gz NNLGBRAAUFXJPR-UHFFFAOYSA-N 1 0 450.004 3.363 40 0 JGABRO CCOC(=O)[C@@]1(C[NH3+])[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218226685 569883085 /nfs/dbraw/zinc/88/30/85/569883085.db2.gz HUHCKIPGDXKJLU-BJLQDIEVSA-N 1 0 452.370 3.205 40 0 JGABRO C[C@H](C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000224286249 569939352 /nfs/dbraw/zinc/93/93/52/569939352.db2.gz GBPPUAXZGJOJFX-OAHLLOKOSA-N 1 0 467.538 3.231 40 0 JGABRO O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000224338733 569941120 /nfs/dbraw/zinc/94/11/20/569941120.db2.gz ZBVDDIJBVPXHAK-NRFANRHFSA-N 1 0 489.613 3.017 40 0 JGABRO C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000224537228 569947659 /nfs/dbraw/zinc/94/76/59/569947659.db2.gz ZGJACJSXAAAGNP-LJQANCHMSA-N 1 0 459.612 3.152 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(Cl)cc1 ZINC000224653583 569952280 /nfs/dbraw/zinc/95/22/80/569952280.db2.gz XFVFMUQATDNJDS-UHFFFAOYSA-N 1 0 450.004 3.408 40 0 JGABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000224704178 569954185 /nfs/dbraw/zinc/95/41/85/569954185.db2.gz QYOAEGKXYWOAIE-HSZRJFAPSA-N 1 0 455.624 3.390 40 0 JGABRO Cc1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(C)(=O)=O)cc1Cl ZINC000224766262 569956755 /nfs/dbraw/zinc/95/67/55/569956755.db2.gz BSOHIGOIRUYLHY-UHFFFAOYSA-N 1 0 450.004 3.327 40 0 JGABRO COc1ccc(N([C@@H](C)C(=O)NCc2ccccc2C[NH+]2CCCC2)S(C)(=O)=O)cc1Cl ZINC000224776256 569957133 /nfs/dbraw/zinc/95/71/33/569957133.db2.gz FEWVOERYUBPTRI-KRWDZBQOSA-N 1 0 480.030 3.415 40 0 JGABRO COc1ccc(C)cc1N([C@@H](C)C(=O)NCc1ccccc1C[NH+]1CCCC1)S(C)(=O)=O ZINC000224794445 569957881 /nfs/dbraw/zinc/95/78/81/569957881.db2.gz FCJUZCHEXABICO-IBGZPJMESA-N 1 0 459.612 3.070 40 0 JGABRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1ccc(OC)cc1)S(C)(=O)=O ZINC000224795740 569957956 /nfs/dbraw/zinc/95/79/56/569957956.db2.gz HWXVHKPLXBGVTE-QHCPKHFHSA-N 1 0 459.612 3.152 40 0 JGABRO CCOc1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCCC2)S(C)(=O)=O)cc1 ZINC000224814369 569958794 /nfs/dbraw/zinc/95/87/94/569958794.db2.gz HYSORSZWWWBRRR-UHFFFAOYSA-N 1 0 459.612 3.154 40 0 JGABRO CC[C@H]1CCCC[N@@H+]1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000225443797 569997106 /nfs/dbraw/zinc/99/71/06/569997106.db2.gz WQTPSAJMPKTUFJ-AWEZNQCLSA-N 1 0 472.036 3.377 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC4CC[NH+](C)CC4)cc3)CC2)cc1 ZINC000225501185 570000379 /nfs/dbraw/zinc/00/03/79/570000379.db2.gz HBGAPCBZXNHZPA-UHFFFAOYSA-N 1 0 487.622 3.208 40 0 JGABRO O=C([C@H]1CC(=O)N(c2n[nH]c3ccccc32)C1)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@H]21 ZINC000257198613 570107372 /nfs/dbraw/zinc/10/73/72/570107372.db2.gz DIRYPNHUZPHVLT-OJFYTFCYSA-N 1 0 459.594 3.337 40 0 JGABRO 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JGABRO CCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)[C@H]3CCCC[N@@H+]3CCO)CC2)n1 ZINC000257227066 570116174 /nfs/dbraw/zinc/11/61/74/570116174.db2.gz FNMDEALTOHRHJB-HXUWFJFHSA-N 1 0 472.659 3.490 40 0 JGABRO CCCn1c2ccc(NC(=O)CN3CC[C@@H]4[C@H](C3)[C@@H](c3ccccc3)CN4C(C)=O)cc2oc1=O ZINC000257232713 570117813 /nfs/dbraw/zinc/11/78/13/570117813.db2.gz GMBJRKGDQCPYCA-DNVJHFABSA-N 1 0 476.577 3.279 40 0 JGABRO COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@H]2c2ccc(CNC(=O)c3cccnc3)cc2)cc1 ZINC000257237124 570119387 /nfs/dbraw/zinc/11/93/87/570119387.db2.gz HFHGXWKELXJKHI-IZZNHLLZSA-N 1 0 472.589 3.024 40 0 JGABRO CC(=O)N[C@]12CN(CC(=O)NCc3ccc4[nH]c(C)c(C)c4c3)[C@H](c3ccccc3)[C@H]1CC[N@@H+](C)C2 ZINC000257240174 570120214 /nfs/dbraw/zinc/12/02/14/570120214.db2.gz HSKOCVRHIXVECT-MOZWKJSSSA-N 1 0 487.648 3.284 40 0 JGABRO Fc1ccc(Oc2nccnc2[C@@H]2CCCN(Cc3ccnc(N4CCOCC4)n3)C2)cc1 ZINC000257241142 570120494 /nfs/dbraw/zinc/12/04/94/570120494.db2.gz HWTLWCLZCIMUTC-GOSISDBHSA-N 1 0 450.518 3.414 40 0 JGABRO CCn1c2ccc(NC(=O)CN3CCOC[C@H](Cc4ccc5ccncc5c4)C3)cc2oc1=O ZINC000257244313 570121276 /nfs/dbraw/zinc/12/12/76/570121276.db2.gz IKTLIHXKYNCIIS-LJQANCHMSA-N 1 0 460.534 3.292 40 0 JGABRO Cc1ccc(Oc2nccnc2C2CCN(C(=O)[C@@H]3COCCN3C3CCOCC3)CC2)cc1 ZINC000257257294 570125397 /nfs/dbraw/zinc/12/53/97/570125397.db2.gz KOXWJVMXPKPZTO-QHCPKHFHSA-N 1 0 466.582 3.163 40 0 JGABRO Cc1nccn1-c1cccc([C@H]2CCCN2CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)n1 ZINC000257261223 570126656 /nfs/dbraw/zinc/12/66/56/570126656.db2.gz LGFWBXZXSBVBNB-XMMPIXPASA-N 1 0 459.598 3.103 40 0 JGABRO CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1cccc(Nc3ncccn3)c1)C2 ZINC000257271058 570129846 /nfs/dbraw/zinc/12/98/46/570129846.db2.gz MWPQCVDICZPWMQ-OASJLCFRSA-N 1 0 470.577 3.244 40 0 JGABRO Cc1cc2c(cc1C[N@@H+]1C[C@@H](c3ccc(F)c(F)c3)[C@]3(C1)CCCC(=O)N3)n(C)c(=O)n2C ZINC000257273752 570130755 /nfs/dbraw/zinc/13/07/55/570130755.db2.gz NIBGCUKKWKNPCW-AVRWGWEMSA-N 1 0 454.521 3.102 40 0 JGABRO CNC(=O)c1cnn([C@H]2CCCN(C(=O)C3(C)CC[NH+](CCc4ccccc4)CC3)CC2)c1 ZINC000257278014 570132034 /nfs/dbraw/zinc/13/20/34/570132034.db2.gz OAJWBMMDBGSLJO-QHCPKHFHSA-N 1 0 451.615 3.141 40 0 JGABRO CCOc1ccccc1OC[C@H](O)C[N@H+](C)Cc1ccc(OCCCN2CCCC2=O)cc1 ZINC000257278753 570132294 /nfs/dbraw/zinc/13/22/94/570132294.db2.gz ODNHSEGYRFOMSZ-JOCHJYFZSA-N 1 0 456.583 3.348 40 0 JGABRO CC(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)N(Cc2cccc(OC[C@@H]3CCCO3)c2)[C@H]1c1ccccc1 ZINC000257281030 570133025 /nfs/dbraw/zinc/13/30/25/570133025.db2.gz ONJADCRZGSIPQL-QYOOZWMWSA-N 1 0 465.594 3.153 40 0 JGABRO COc1ccc(NC(=O)CN2CCC3(CC2)CCC(C)(C)N(S(C)(=O)=O)C3)cc1Cl ZINC000257281886 570133243 /nfs/dbraw/zinc/13/32/43/570133243.db2.gz ORIRUEHDRZTSGZ-UHFFFAOYSA-N 1 0 458.024 3.203 40 0 JGABRO CO[C@@]1(COc2ccccc2F)CCC[N@H+](CC(=O)NCc2nc3ccccc3n2C)CC1 ZINC000257300743 570138644 /nfs/dbraw/zinc/13/86/44/570138644.db2.gz RVNMWJNKDJYVNU-VWLOTQADSA-N 1 0 454.546 3.279 40 0 JGABRO CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)c2ccc(C[NH+]3CCCCC3)cc2)[C@H]1c1ccccc1 ZINC000257304488 570139709 /nfs/dbraw/zinc/13/97/09/570139709.db2.gz SLXLLXUWILLPSA-GSDHBNRESA-N 1 0 476.621 3.221 40 0 JGABRO O=C(C[NH+]1CCC(c2ccccc2)CC1)N1CCOC[C@]2(CN(c3ccc(F)cc3)C(=O)O2)C1 ZINC000257308890 570141083 /nfs/dbraw/zinc/14/10/83/570141083.db2.gz TYPYGLREJYCSRU-AREMUKBSSA-N 1 0 467.541 3.260 40 0 JGABRO CC(=O)N[C@]12CN(CC(=O)NC(c3ccccc3)c3ccccc3)[C@H](c3ccccc3)[C@H]1CC[NH2+]C2 ZINC000257315144 570142965 /nfs/dbraw/zinc/14/29/65/570142965.db2.gz VABLYRQVYGOWDR-KXTWMDTESA-N 1 0 482.628 3.434 40 0 JGABRO C[N@@H+]1CCN(C(=O)c2ccccc2CN2CCOCC2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257320861 570144625 /nfs/dbraw/zinc/14/46/25/570144625.db2.gz VYXBGLNSVDODQT-QFIPXVFZSA-N 1 0 458.606 3.314 40 0 JGABRO CC(=O)NCc1cc([C@H]2CCCN2C(=O)C2(Cc3cccc(F)c3)CC[NH+](C)CC2)ccn1 ZINC000257321686 570144928 /nfs/dbraw/zinc/14/49/28/570144928.db2.gz WCTNHYBNQGJWAH-XMMPIXPASA-N 1 0 452.574 3.475 40 0 JGABRO CN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CCN(C(=O)Cc3cccnc3)CC2)CC1 ZINC000257333164 570148409 /nfs/dbraw/zinc/14/84/09/570148409.db2.gz YALHIMSLUHQFFW-UHFFFAOYSA-N 1 0 485.028 3.129 40 0 JGABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000260529591 570154240 /nfs/dbraw/zinc/15/42/40/570154240.db2.gz OCGOULNGMGZOPG-ZEQRLZLVSA-N 1 0 463.688 3.432 40 0 JGABRO C[NH+](C)CCNc1nc(Nc2ccc(I)cc2F)cc(-c2ccccc2)n1 ZINC000329005891 570181215 /nfs/dbraw/zinc/18/12/15/570181215.db2.gz KZZQZGIPWSUEDB-UHFFFAOYSA-N 1 0 477.325 3.448 40 0 JGABRO COc1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC[NH+](C)C)n1 ZINC000329069693 570183900 /nfs/dbraw/zinc/18/39/00/570183900.db2.gz YZPAOXHKWMNSLS-UHFFFAOYSA-N 1 0 461.488 3.480 40 0 JGABRO COc1ccc(NC(=O)N(CC[NH+](C)C)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 ZINC000001335663 194094254 /nfs/dbraw/zinc/09/42/54/194094254.db2.gz YHSQTGOKIGZLKN-UHFFFAOYSA-N 1 0 454.527 3.150 40 0 JGABRO CNC(=O)N1CN(c2ccccc2)C2(CC[NH+](CCCC(=O)c3ccc(F)cc3)CC2)C1=O ZINC000001641842 194130234 /nfs/dbraw/zinc/13/02/34/194130234.db2.gz OONUEIPUZLURQN-UHFFFAOYSA-N 1 0 452.530 3.269 40 0 JGABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCNC(C)=O)C[C@@H](c3ccccc3)N21 ZINC000012603134 195048156 /nfs/dbraw/zinc/04/81/56/195048156.db2.gz KQCWCVYHTCJRMO-IODBPXAYSA-N 1 0 460.578 3.238 40 0 biogenic,in-vitro JGABRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@@H]1c1ccc(Br)cc1 ZINC000020636747 195191695 /nfs/dbraw/zinc/19/16/95/195191695.db2.gz JXXWKMDSQFQZDB-RTBURBONSA-N 1 0 456.340 3.214 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@H]1c1ccc(Br)cc1 ZINC000020636752 195191765 /nfs/dbraw/zinc/19/17/65/195191765.db2.gz JXXWKMDSQFQZDB-MOPGFXCFSA-N 1 0 456.340 3.214 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@@H]1c1ccc(C)cc1 ZINC000020674501 195199139 /nfs/dbraw/zinc/19/91/39/195199139.db2.gz GEAHXCFOSQTKPA-NHCUHLMSSA-N 1 0 454.958 3.177 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(Cl)c3)CC2)=[NH+][C@@H]1c1ccc(C)cc1 ZINC000020674528 195199596 /nfs/dbraw/zinc/19/95/96/195199596.db2.gz VRLXJTZEGHEUSK-LEWJYISDSA-N 1 0 454.958 3.177 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@@H]1c1cccc(C)c1 ZINC000020801451 195226798 /nfs/dbraw/zinc/22/67/98/195226798.db2.gz FJHOYZPXELTZRV-LEWJYISDSA-N 1 0 454.958 3.177 40 0 JGABRO CC(=O)N1CCN(C(=O)[C@@H]2Cc3cn(Cc4cc(C)on4)c4cccc(c34)[C@H](CC(C)C)[NH2+]2)CC1 ZINC000049171887 519577900 /nfs/dbraw/zinc/57/79/00/519577900.db2.gz DMQNGRXUXJZCIT-ZEQRLZLVSA-N 1 0 477.609 3.278 40 0 biogenic,in-vitro JGABRO CCN(CC)C(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1 ZINC000012482936 520497528 /nfs/dbraw/zinc/49/75/28/520497528.db2.gz RLQKMDFIVOKMCF-VXKWHMMOSA-N 1 0 453.631 3.024 40 0 biogenic,in-vitro JGABRO CC[NH+](CC)Cc1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 ZINC000044838994 520753047 /nfs/dbraw/zinc/75/30/47/520753047.db2.gz SCQJGFDHPWXHNP-FQEVSTJZSA-N 1 0 451.976 3.348 40 0 JGABRO CC[NH+](CC)Cc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 ZINC000044838998 520753175 /nfs/dbraw/zinc/75/31/75/520753175.db2.gz SCQJGFDHPWXHNP-HXUWFJFHSA-N 1 0 451.976 3.348 40 0 JGABRO COc1cc(-c2nc(SCC(=O)NCCC[NH+](C)C)nc3c2CCCC3)cc(OC)c1OC ZINC000016163121 521903887 /nfs/dbraw/zinc/90/38/87/521903887.db2.gz ILVNQXYZUJYLGH-UHFFFAOYSA-N 1 0 474.627 3.208 40 0 JGABRO COC(=O)c1ccccc1NC(=S)N(CCC[NH+](C)C)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000006135717 522283576 /nfs/dbraw/zinc/28/35/76/522283576.db2.gz UDESBYCUVPFSKQ-UHFFFAOYSA-N 1 0 482.606 3.474 40 0 JGABRO COc1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)N3CCN(c4ccccn4)CC3)no2)cc1 ZINC000008623758 523110046 /nfs/dbraw/zinc/11/00/46/523110046.db2.gz BOCCUHDPGWMPES-VXKWHMMOSA-N 1 0 475.593 3.252 40 0 biogenic,in-vitro JGABRO C[NH+](C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccccc1 ZINC000006135720 524054081 /nfs/dbraw/zinc/05/40/81/524054081.db2.gz LKBIMJJXISOMSJ-UHFFFAOYSA-N 1 0 452.580 3.450 40 0 JGABRO COc1ccc(Cn2nnnc2[C@H](c2ccc(OC)c(OC)c2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000022929543 524268414 /nfs/dbraw/zinc/26/84/14/524268414.db2.gz MTZOASFSDVEFRI-SANMLTNESA-N 1 0 492.624 3.397 40 0 JGABRO COc1ccccc1N1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(C(C)(C)C)on2)CC1 ZINC000012481776 524547602 /nfs/dbraw/zinc/54/76/02/524547602.db2.gz WCEYEOGDFDYIKZ-PMACEKPBSA-N 1 0 454.615 3.488 40 0 biogenic,in-vitro JGABRO Cc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(C)(=O)=O)cc1Cl ZINC000044857311 524891395 /nfs/dbraw/zinc/89/13/95/524891395.db2.gz NTMNOTBBCBQXDT-UHFFFAOYSA-N 1 0 450.004 3.327 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(C[NH+]2CCC(C)CC2)cc1 ZINC000020492615 525042936 /nfs/dbraw/zinc/04/29/36/525042936.db2.gz ZEEAZWOQCJHJNB-UHFFFAOYSA-N 1 0 487.622 3.200 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCCC[NH+]1CCCCC1)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000013648772 525149478 /nfs/dbraw/zinc/14/94/78/525149478.db2.gz FGOFBOULDDLECE-UHFFFAOYSA-N 1 0 455.930 3.117 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)c1ccccc1Br ZINC000044857316 525149749 /nfs/dbraw/zinc/14/97/49/525149749.db2.gz MQDJWTGCYJACBQ-UHFFFAOYSA-N 1 0 480.428 3.127 40 0 JGABRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)C1 ZINC000044845933 525207701 /nfs/dbraw/zinc/20/77/01/525207701.db2.gz AIOYRVPMIDUZJK-QZTJIDSGSA-N 1 0 459.587 3.486 40 0 JGABRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)C1 ZINC000020458823 525209171 /nfs/dbraw/zinc/20/91/71/525209171.db2.gz HVGNIRQZNKFHCW-RTBURBONSA-N 1 0 470.079 3.366 40 0 JGABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+](C)C)c2cccc(C(F)(F)F)c2)cc1 ZINC000013674264 525503405 /nfs/dbraw/zinc/50/34/05/525503405.db2.gz IOFUHKPBSIAUGF-UHFFFAOYSA-N 1 0 457.518 3.277 40 0 JGABRO COc1ccccc1NC(=S)N(CC[NH+](C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000000891529 553829250 /nfs/dbraw/zinc/82/92/50/553829250.db2.gz UHIMGEJMIPUQSI-UHFFFAOYSA-N 1 0 468.579 3.069 40 0 JGABRO COc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c(OC)c1 ZINC000000920239 553852979 /nfs/dbraw/zinc/85/29/79/553852979.db2.gz GWTRCIWMDSAGGJ-UHFFFAOYSA-N 1 0 498.605 3.077 40 0 JGABRO Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1 ZINC000006409684 554535016 /nfs/dbraw/zinc/53/50/16/554535016.db2.gz WSMAWFJTEKNWGC-UHFFFAOYSA-N 1 0 466.607 3.394 40 0 JGABRO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000009087493 554889468 /nfs/dbraw/zinc/88/94/68/554889468.db2.gz IUUJFQRVSJGNKF-FDGPYGQJSA-N 1 0 480.362 3.497 40 0 JGABRO COCCn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000013498697 555423844 /nfs/dbraw/zinc/42/38/44/555423844.db2.gz YHNRZDLHMVDWFP-QFIPXVFZSA-N 1 0 454.575 3.312 40 0 JGABRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)C1 ZINC000019932777 555550347 /nfs/dbraw/zinc/55/03/47/555550347.db2.gz MFLDILZCJIPQDY-WPFOTENUSA-N 1 0 463.688 3.145 40 0 JGABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCC2)c2ccc(C)cc2)cc1OC ZINC000013649699 555553701 /nfs/dbraw/zinc/55/37/01/555553701.db2.gz HIHPBTWHZUSFRB-UHFFFAOYSA-N 1 0 489.638 3.200 40 0 JGABRO CC[C@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 ZINC000013676129 555567005 /nfs/dbraw/zinc/56/70/05/555567005.db2.gz RRCLGVPTPDVWGX-IBGZPJMESA-N 1 0 451.633 3.254 40 0 JGABRO COc1ccc(S(=O)(=O)NCCC[NH+]2CCCCCC2)cc1C(=O)N1CCCCCC1 ZINC000010111273 555622489 /nfs/dbraw/zinc/62/24/89/555622489.db2.gz TWWKOLISZISHTA-UHFFFAOYSA-N 1 0 451.633 3.256 40 0 JGABRO COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCC[NH+](C)C)cc1 ZINC000010111590 555622892 /nfs/dbraw/zinc/62/28/92/555622892.db2.gz YSMCYEZDFPTFJN-UHFFFAOYSA-N 1 0 467.591 3.382 40 0 JGABRO CCOc1ccccc1N(CC(=O)NCCC[NH+](C)C)S(=O)(=O)c1ccc(SC)cc1 ZINC000010111445 555622905 /nfs/dbraw/zinc/62/29/05/555622905.db2.gz CWUMZRNMUPCHRP-UHFFFAOYSA-N 1 0 465.641 3.070 40 0 JGABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc(C)c(C)cc3[nH]c2=O)CC1 ZINC000020079913 555628885 /nfs/dbraw/zinc/62/88/85/555628885.db2.gz CHURGYGCLOHMDA-XMMPIXPASA-N 1 0 475.572 3.046 40 0 JGABRO O=C(NCCC[NH+]1CCCCCC1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 ZINC000020106975 555640551 /nfs/dbraw/zinc/64/05/51/555640551.db2.gz ABEOQKPUSOHSHV-UHFFFAOYSA-N 1 0 474.042 3.403 40 0 JGABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000020106902 555640592 /nfs/dbraw/zinc/64/05/92/555640592.db2.gz OCGOULNGMGZOPG-DNQXCXABSA-N 1 0 463.688 3.432 40 0 JGABRO COc1ccc(OC)c(N(CC(=O)NCCC[NH+]2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000010277631 555671352 /nfs/dbraw/zinc/67/13/52/555671352.db2.gz XIKDRGYYKWBYJB-UHFFFAOYSA-N 1 0 489.638 3.200 40 0 JGABRO COc1ccc(N(CC(=O)NCCC[NH+]2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000010277618 555671389 /nfs/dbraw/zinc/67/13/89/555671389.db2.gz KYCRTQGNCUKBFI-UHFFFAOYSA-N 1 0 489.638 3.200 40 0 JGABRO COc1ccc(N(CC(=O)NCCC[NH+]2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000010277646 555671393 /nfs/dbraw/zinc/67/13/93/555671393.db2.gz MKHUPFIOXUBZSJ-UHFFFAOYSA-N 1 0 489.638 3.200 40 0 JGABRO CCOc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCC2)c2ccc(C)cc2)cc1 ZINC000010450092 555716690 /nfs/dbraw/zinc/71/66/90/555716690.db2.gz DCNUJYSFUYIFLU-UHFFFAOYSA-N 1 0 459.612 3.191 40 0 JGABRO COc1ccc(N(CC(=O)NCCC[NH+]2CCC(C)CC2)S(=O)(=O)c2ccccc2)c(OC)c1 ZINC000010540380 555723952 /nfs/dbraw/zinc/72/39/52/555723952.db2.gz PTGQQKJGKYLMIA-UHFFFAOYSA-N 1 0 489.638 3.137 40 0 JGABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000015140255 555880424 /nfs/dbraw/zinc/88/04/24/555880424.db2.gz MIQJTVIPWHONQN-OAQYLSRUSA-N 1 0 459.587 3.139 40 0 JGABRO COc1ccc([C@H](c2nnnn2Cc2ccco2)N2CC[NH+](C3CCCCC3)CC2)cc1OC ZINC000022929588 555982052 /nfs/dbraw/zinc/98/20/52/555982052.db2.gz ZFULOIOCBOXYPL-XMMPIXPASA-N 1 0 466.586 3.371 40 0 JGABRO CCOc1ccc([C@@H](c2nnnn2Cc2ccc3c(c2)OCO3)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000022929701 555982444 /nfs/dbraw/zinc/98/24/44/555982444.db2.gz RGKLLHPLORGFQB-SANMLTNESA-N 1 0 490.608 3.498 40 0 JGABRO O=C(NCC[NH+]1CCCCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000026110321 556242490 /nfs/dbraw/zinc/24/24/90/556242490.db2.gz ATWDMTIDEMCSEK-KRWDZBQOSA-N 1 0 462.443 3.137 40 0 JGABRO COc1cc(COC[C@H](O)C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)cc(OC)c1OC ZINC000026781589 556262889 /nfs/dbraw/zinc/26/28/89/556262889.db2.gz AAPYQDWOJNHFFJ-HXUWFJFHSA-N 1 0 464.990 3.374 40 0 JGABRO COc1cc(COC[C@@H](O)C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)cc(OC)c1OC ZINC000026781587 556262974 /nfs/dbraw/zinc/26/29/74/556262974.db2.gz AAPYQDWOJNHFFJ-FQEVSTJZSA-N 1 0 464.990 3.374 40 0 JGABRO COc1cc(COC[C@H](O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc(OC)c1OC ZINC000026781585 556262981 /nfs/dbraw/zinc/26/29/81/556262981.db2.gz ZQHBOKXNCZFRDR-HXUWFJFHSA-N 1 0 450.963 3.066 40 0 JGABRO Cc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](C4CCCCC4)CC3)c(=O)[nH]c12 ZINC000019236446 556337027 /nfs/dbraw/zinc/33/70/27/556337027.db2.gz YBMPGLRAKINCFV-RDGATRHJSA-N 1 0 491.640 3.042 40 0 JGABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3ccc(C)c(C)c3[nH]c2=O)CC1 ZINC000019527967 556351868 /nfs/dbraw/zinc/35/18/68/556351868.db2.gz SNKZIEBJWPZSNA-DEOSSOPVSA-N 1 0 475.572 3.046 40 0 JGABRO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CC[NH+](CC)CC3)cc2c1 ZINC000019527943 556351926 /nfs/dbraw/zinc/35/19/26/556351926.db2.gz PPVMHMWJGCIVAO-QHCPKHFHSA-N 1 0 465.602 3.145 40 0 JGABRO Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)N3CC[N@@H+]4CCC[C@@H]4C3)c(=O)[nH]c2c1 ZINC000019569226 556355231 /nfs/dbraw/zinc/35/52/31/556355231.db2.gz KNIFUAJPFWFPFQ-BWKNWUBXSA-N 1 0 469.593 3.049 40 0 JGABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000031527203 556398923 /nfs/dbraw/zinc/39/89/23/556398923.db2.gz KGRZGISNRQQMLJ-HSZRJFAPSA-N 1 0 455.624 3.390 40 0 JGABRO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035840410 569713814 /nfs/dbraw/zinc/71/38/14/569713814.db2.gz VLBXGJZRXFCWFI-GBPOLFSSSA-N 1 0 455.436 3.445 40 0 JGABRO COc1ccc(C[NH+]2CCC3(CC2)O[C@@H](C(=O)NCc2cccc(OC)c2)Cn2ccnc23)cc1 ZINC000096036642 569732244 /nfs/dbraw/zinc/73/22/44/569732244.db2.gz XAECTOFOKXPTMH-XMMPIXPASA-N 1 0 476.577 3.107 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(C[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000038755862 569807123 /nfs/dbraw/zinc/80/71/23/569807123.db2.gz XFPWKSVTAWQHPB-IBGZPJMESA-N 1 0 487.622 3.200 40 0 JGABRO CC(C)[NH2+]C[C@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1 ZINC000116977561 569862815 /nfs/dbraw/zinc/86/28/15/569862815.db2.gz GRZXWCHAXNAUHY-FFZOFVMBSA-N 1 0 458.006 3.101 40 0 in-vitro JGABRO COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCC[NH+]2CCC(C)CC2)cc1OC ZINC000223040512 569897527 /nfs/dbraw/zinc/89/75/27/569897527.db2.gz GDDUPOLAKUJXPB-FXBPSFAMSA-N 1 0 455.555 3.306 40 0 JGABRO COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223048040 569897717 /nfs/dbraw/zinc/89/77/17/569897717.db2.gz JYNYLLRVYPGAQD-ZEQRLZLVSA-N 1 0 471.671 3.231 40 0 JGABRO COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223718828 569921000 /nfs/dbraw/zinc/92/10/00/569921000.db2.gz ZBHAHWIUZTVSAA-RPBOFIJWSA-N 1 0 499.681 3.148 40 0 JGABRO O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000224401951 569943452 /nfs/dbraw/zinc/94/34/52/569943452.db2.gz FXCOFPLTCXBGIR-UHFFFAOYSA-N 1 0 485.650 3.268 40 0 JGABRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cccc(OC)c1)S(C)(=O)=O ZINC000224510256 569946771 /nfs/dbraw/zinc/94/67/71/569946771.db2.gz HELCIYKTACGQKE-QHCPKHFHSA-N 1 0 459.612 3.152 40 0 JGABRO CSc1cccc(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(C)(=O)=O)c1 ZINC000224527642 569947254 /nfs/dbraw/zinc/94/72/54/569947254.db2.gz PXTRYRAYTUBMFK-UHFFFAOYSA-N 1 0 461.653 3.477 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCC2)c1)c1cccc(C(F)(F)F)c1 ZINC000224599576 569950036 /nfs/dbraw/zinc/95/00/36/569950036.db2.gz GYVLNJXTYKHYBR-UHFFFAOYSA-N 1 0 469.529 3.384 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCC2)c1)Cc1ccccc1Cl ZINC000224639251 569951815 /nfs/dbraw/zinc/95/18/15/569951815.db2.gz KGTHMLIHYIPVPR-UHFFFAOYSA-N 1 0 450.004 3.014 40 0 JGABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000224680532 569953459 /nfs/dbraw/zinc/95/34/59/569953459.db2.gz DHNCUZLQOLAGJO-OAQYLSRUSA-N 1 0 461.653 3.451 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(F)cc1F ZINC000224688958 569953650 /nfs/dbraw/zinc/95/36/50/569953650.db2.gz XOGPHOSLAPRCTA-UHFFFAOYSA-N 1 0 451.539 3.033 40 0 JGABRO CCCOc1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(C)(=O)=O)cc1 ZINC000224784541 569957420 /nfs/dbraw/zinc/95/74/20/569957420.db2.gz MDKUEXVDBHFLJR-UHFFFAOYSA-N 1 0 459.612 3.154 40 0 JGABRO Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccccc3C[NH+]3CCCC3)CC2)c1 ZINC000224785477 569957469 /nfs/dbraw/zinc/95/74/69/569957469.db2.gz MRXKHONFILPUFW-UHFFFAOYSA-N 1 0 469.651 3.449 40 0 JGABRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1cccc(OC)c1)S(C)(=O)=O ZINC000224795671 569957966 /nfs/dbraw/zinc/95/79/66/569957966.db2.gz YSNUKDIRRXXCBD-HSZRJFAPSA-N 1 0 459.612 3.152 40 0 JGABRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1cccc(OC)c1)S(C)(=O)=O ZINC000224795626 569957977 /nfs/dbraw/zinc/95/79/77/569957977.db2.gz YSNUKDIRRXXCBD-QHCPKHFHSA-N 1 0 459.612 3.152 40 0 JGABRO COc1ccc(C)cc1N([C@@H](C)C(=O)NCc1ccccc1C[NH+]1CCCCC1)S(C)(=O)=O ZINC000224843814 569960017 /nfs/dbraw/zinc/96/00/17/569960017.db2.gz VDOPTWNTXLDOGU-FQEVSTJZSA-N 1 0 473.639 3.460 40 0 JGABRO C[NH+]1CCC(Oc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)cc2)CC1 ZINC000225513491 570001388 /nfs/dbraw/zinc/00/13/88/570001388.db2.gz DZNHGYWLXNKLKI-IBGZPJMESA-N 1 0 457.596 3.199 40 0 JGABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000242463767 570053767 /nfs/dbraw/zinc/05/37/67/570053767.db2.gz DKLCGCTWOJINTF-WOIUINJBSA-N 1 0 480.970 3.231 40 0 JGABRO CCOC(=O)[C@@]1(C[NH3+])[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000252515184 570082796 /nfs/dbraw/zinc/08/27/96/570082796.db2.gz HUHCKIPGDXKJLU-QWFCFKBJSA-N 1 0 452.370 3.205 40 0 JGABRO O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CC[N@@H+](C4CCC(F)(F)CC4)C[C@@H]13)O2 ZINC000253409160 570097417 /nfs/dbraw/zinc/09/74/17/570097417.db2.gz 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JWCXLFARPCLTGK-DNQXCXABSA-O 1 0 477.972 3.431 40 0 JGABRO COc1ccc([C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 ZINC000409053762 570110880 /nfs/dbraw/zinc/11/08/80/570110880.db2.gz HQJINHGEWBPUIL-SMAHKZHFSA-O 1 0 474.537 3.037 40 0 JGABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCOC[C@@]2(CN(c3ccc(F)cc3)C(=O)O2)C1 ZINC000257211861 570111609 /nfs/dbraw/zinc/11/16/09/570111609.db2.gz CATRDKGWEDHJFO-VWLOTQADSA-N 1 0 453.514 3.290 40 0 JGABRO COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)cc1OC ZINC000409057714 570112589 /nfs/dbraw/zinc/11/25/89/570112589.db2.gz LWMYQCWNKCZEAA-ROXTXEQZSA-O 1 0 458.538 3.337 40 0 JGABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409058419 570112903 /nfs/dbraw/zinc/11/29/03/570112903.db2.gz NCNPYSIKKZNFEG-QNFOJNSQSA-O 1 0 494.955 3.382 40 0 JGABRO COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1OC ZINC000409059341 570113297 /nfs/dbraw/zinc/11/32/97/570113297.db2.gz 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KJRJHLGOXQVZPY-RUZDIDTESA-N 1 0 479.625 3.273 40 0 JGABRO COc1ccc(CCN2C(=O)CCc3c(C)nc([C@H]4CCCN(C5CC[NH2+]CC5)C4)nc32)cc1 ZINC000257257576 570125549 /nfs/dbraw/zinc/12/55/49/570125549.db2.gz KQFQXPVAAWTZGD-NRFANRHFSA-N 1 0 463.626 3.247 40 0 JGABRO COc1ccc(C[N@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2cscn2)cc1 ZINC000257258588 570125772 /nfs/dbraw/zinc/12/57/72/570125772.db2.gz KURHBUWWRPJFDC-LGKPFJOYSA-N 1 0 471.554 3.102 40 0 JGABRO Cc1n[nH]cc1CN1CCO[C@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 ZINC000257278026 570132044 /nfs/dbraw/zinc/13/20/44/570132044.db2.gz OALMZWXTBAZNCC-RUZDIDTESA-N 1 0 491.032 3.012 40 0 JGABRO C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)CCCc1cn[nH]c1 ZINC000257279450 570132569 /nfs/dbraw/zinc/13/25/69/570132569.db2.gz OGSWRTINNGJYKT-KUSCKROYSA-N 1 0 466.557 3.069 40 0 JGABRO O=C(CC[NH+]1CCCC1)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 ZINC000257282610 570133369 /nfs/dbraw/zinc/13/33/69/570133369.db2.gz OUMMXGPYIWLTAY-VWLOTQADSA-N 1 0 478.033 3.062 40 0 JGABRO CC(=O)Nc1cccc([C@@H]2C[N@H+](Cc3ccnc(N4CCCC4)n3)C[C@]23CCCCC(=O)N3)c1 ZINC000257285732 570134322 /nfs/dbraw/zinc/13/43/22/570134322.db2.gz PINYPGPREAAJFY-JYFHCDHNSA-N 1 0 462.598 3.064 40 0 JGABRO CO[C@]1(COc2ccc(C)cc2)CCC[N@H+](CC(=O)NCc2nc3ccccc3n2C)CC1 ZINC000257296605 570137514 /nfs/dbraw/zinc/13/75/14/570137514.db2.gz RDNKYZCVMVKYHL-AREMUKBSSA-N 1 0 450.583 3.448 40 0 JGABRO Cn1cc(-c2cc(C(=O)N3CC[N@H+](Cc4ccccc4)C[C@H](Cc4cnccn4)C3)ccn2)cn1 ZINC000257299318 570138225 /nfs/dbraw/zinc/13/82/25/570138225.db2.gz RPNSNVLZVUCLSB-QFIPXVFZSA-N 1 0 467.577 3.089 40 0 JGABRO Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCC[N@@H+](Cc3cnn(C)c3)C2)ccc1Cl ZINC000257313101 570142402 /nfs/dbraw/zinc/14/24/02/570142402.db2.gz URBCXRQTVSXEDU-DEOSSOPVSA-N 1 0 461.006 3.292 40 0 JGABRO C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)CCc1cccnc1 ZINC000257323118 570145525 /nfs/dbraw/zinc/14/55/25/570145525.db2.gz WIVDWUSPMOVACJ-KAHCWPQKSA-N 1 0 463.553 3.351 40 0 JGABRO CN([C@@H]1CCCN(C(=O)c2cccc(Cn3ccnc3)c2)CC1)S(=O)(=O)Cc1ccccc1 ZINC000257330948 570147804 /nfs/dbraw/zinc/14/78/04/570147804.db2.gz XQSUTRWQGOJLGH-XMMPIXPASA-N 1 0 466.607 3.388 40 0 JGABRO O=C(C[NH+]1CCC([C@H]2CCCCN2C(=O)CCn2ncc3ccccc32)CC1)N1CCCC1 ZINC000257332756 570148477 /nfs/dbraw/zinc/14/84/77/570148477.db2.gz XYNJJZVSAWTZTC-HSZRJFAPSA-N 1 0 451.615 3.142 40 0 JGABRO C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)Cn1ccnc1 ZINC000257338344 570149931 /nfs/dbraw/zinc/14/99/31/570149931.db2.gz YWYRIRPGDWNQNG-HTDNTCHWSA-N 1 0 488.510 3.100 40 0 JGABRO CCOc1ccc(N([C@H](C)C(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(C)(=O)=O)cc1 ZINC000260892432 570162087 /nfs/dbraw/zinc/16/20/87/570162087.db2.gz YVEFHKJLMHEWJM-LJQANCHMSA-N 1 0 459.612 3.152 40 0 JGABRO COc1ccc(C)cc1N([C@H](C)C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)S(C)(=O)=O ZINC000260895024 570162308 /nfs/dbraw/zinc/16/23/08/570162308.db2.gz HLMHTFLFCBMOMQ-HXUWFJFHSA-N 1 0 473.639 3.460 40 0 JGABRO COc1ccc(C)cc1N([C@H](C)C(=O)NCc1ccccc1C[NH+]1CCCCC1)S(C)(=O)=O ZINC000260902701 570162888 /nfs/dbraw/zinc/16/28/88/570162888.db2.gz VDOPTWNTXLDOGU-HXUWFJFHSA-N 1 0 473.639 3.460 40 0 JGABRO C[NH+](C)CCCNc1nc(Nc2ccccc2I)cc(-c2cccnc2)n1 ZINC000329066320 570183752 /nfs/dbraw/zinc/18/37/52/570183752.db2.gz XZUZGIYOBWEVMN-UHFFFAOYSA-N 1 0 474.350 3.094 40 0 JGABRO COc1ccccc1NC(=O)N(CC[NH+]1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000012711119 195095215 /nfs/dbraw/zinc/09/52/15/195095215.db2.gz FASLINSLBVSOPW-UHFFFAOYSA-N 1 0 464.522 3.395 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=[NH+][C@H]1c1ccccc1 ZINC000020636908 195191830 /nfs/dbraw/zinc/19/18/30/195191830.db2.gz JEWROYZIFQSRGT-PMACEKPBSA-N 1 0 474.483 3.234 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@H]1c1ccc(Cl)cc1 ZINC000020637178 195192179 /nfs/dbraw/zinc/19/21/79/195192179.db2.gz GAYMZQKKPQWAQW-UXHICEINSA-N 1 0 458.921 3.008 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@@H]1c1ccc(C)cc1 ZINC000020674504 195199155 /nfs/dbraw/zinc/19/91/55/195199155.db2.gz GEAHXCFOSQTKPA-LEWJYISDSA-N 1 0 454.958 3.177 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@@H]1c1cccc(C)c1 ZINC000020801447 195226749 /nfs/dbraw/zinc/22/67/49/195226749.db2.gz FJHOYZPXELTZRV-NHCUHLMSSA-N 1 0 454.958 3.177 40 0 JGABRO C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000057774407 195359739 /nfs/dbraw/zinc/35/97/39/195359739.db2.gz PKTBYPYQNLJXNN-VQIMIIECSA-N 1 0 451.589 3.247 40 0 JGABRO Cc1nc(Cn2cc(-c3nc(C(=O)N4CCC([NH+](C)C)CC4)c4ccccn43)nc2C)cs1 ZINC000096155116 129978926 /nfs/dbraw/zinc/97/89/26/129978926.db2.gz QOHRMQQDGDVKAI-UHFFFAOYSA-N 1 0 463.611 3.486 40 0 JGABRO CC(C)CC[NH2+]C[C@H]1O[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC[C@@H]1O ZINC000096296062 130051724 /nfs/dbraw/zinc/05/17/24/130051724.db2.gz PKUPMEPNRSDJQT-AYRHNUGRSA-N 1 0 456.631 3.084 40 0 biogenic,in-vitro JGABRO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(Cc3c(Cl)cccc3Cl)c2c(=O)[nH]c1=O ZINC000096306427 130056545 /nfs/dbraw/zinc/05/65/45/130056545.db2.gz QOASQMWHCYMWQD-UHFFFAOYSA-N 1 0 499.402 3.101 40 0 JGABRO CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCCN2CCOCC2)Cc2cn(Cc3ccncc3)c3cccc1c23 ZINC000049171612 519282194 /nfs/dbraw/zinc/28/21/94/519282194.db2.gz YSHSIJPMNMAESP-DQEYMECFSA-N 1 0 475.637 3.135 40 0 biogenic,in-vitro JGABRO CC[NH+](CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NC[C@H]1CCCO1 ZINC000006193031 520596296 /nfs/dbraw/zinc/59/62/96/520596296.db2.gz YHVZUEPNRDQKRO-OAQYLSRUSA-N 1 0 460.644 3.124 40 0 JGABRO COc1cc([C@@H]2c3cc4c(cc3[C@H](SC(N)=[NH2+])[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000004777910 522937776 /nfs/dbraw/zinc/93/77/76/522937776.db2.gz OKOOFGIQRHLYNJ-UXOGBEFXSA-N 1 0 472.519 3.044 40 0 JGABRO COc1ccc(COC[C@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC ZINC000022573339 524116219 /nfs/dbraw/zinc/11/62/19/524116219.db2.gz VTKKCNOAWJNBFN-HXUWFJFHSA-N 1 0 454.489 3.422 40 0 JGABRO COc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(C)(=O)=O)cc1Cl ZINC000044857312 524361071 /nfs/dbraw/zinc/36/10/71/524361071.db2.gz WRQZKYXLHVOULK-UHFFFAOYSA-N 1 0 466.003 3.027 40 0 JGABRO COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccccc4C[NH+](C)C)c(=O)n2C3)cc1 ZINC000004237233 525048408 /nfs/dbraw/zinc/04/84/08/525048408.db2.gz FLLVSOMAVOPZRC-PZJWPPBQSA-N 1 0 493.629 3.394 40 0 biogenic,in-vitro JGABRO CS(=O)(=O)N(CC(=O)NCCC[NH+]1CCCCC1)c1ccc(OCc2ccccc2)cc1 ZINC000013671129 525150617 /nfs/dbraw/zinc/15/06/17/525150617.db2.gz MEIRUAWLSWECKB-UHFFFAOYSA-N 1 0 459.612 3.024 40 0 JGABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccccn2)on1)N1CCN(Cc2ccccc2)CC1 ZINC000012482187 527125260 /nfs/dbraw/zinc/12/52/60/527125260.db2.gz CWQSHDFEGQXDRK-GOTSBHOMSA-N 1 0 459.594 3.239 40 0 biogenic,in-vitro JGABRO Nc1c(Cl)cc(-c2nn(C3CC[NH+](CCc4ccccc4)CC3)c(=O)o2)c2c1OCCO2 ZINC000000603773 553711553 /nfs/dbraw/zinc/71/15/53/553711553.db2.gz MDBNTXARNGRHEV-UHFFFAOYSA-N 1 0 456.930 3.390 40 0 in-man JGABRO C[NH+]1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(S(N)(=O)=O)cc6)nc5c4)nc3c2)CC1 ZINC000002384699 554176980 /nfs/dbraw/zinc/17/69/80/554176980.db2.gz CSUDUNKPOSIFJZ-UHFFFAOYSA-N 1 0 487.589 3.172 40 0 JGABRO C[NH+](C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCc1ccccc1 ZINC000006198458 554519398 /nfs/dbraw/zinc/51/93/98/554519398.db2.gz MKORNRCKGCNYCF-UHFFFAOYSA-N 1 0 466.607 3.128 40 0 JGABRO CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NC(=O)Nc5cccc(F)c5)c43)C2)CC1 ZINC000008300432 554565824 /nfs/dbraw/zinc/56/58/24/554565824.db2.gz QWBZVNHJLZKKGG-ZWKOTPCHSA-N 1 0 467.545 3.061 40 0 biogenic,in-vitro JGABRO CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009062615 554880176 /nfs/dbraw/zinc/88/01/76/554880176.db2.gz QYEYIFGOXRXHOY-UHFFFAOYSA-N 1 0 462.015 3.392 40 0 JGABRO Nc1nnc(SCc2cc(=O)[nH]c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n2)s1 ZINC000013639821 555546654 /nfs/dbraw/zinc/54/66/54/555546654.db2.gz TZHRXZVLMQETSW-UHFFFAOYSA-N 1 0 491.646 3.408 40 0 JGABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+](C)C)c2ccc(C)cc2)cc1Br ZINC000013649193 555553595 /nfs/dbraw/zinc/55/35/95/555553595.db2.gz OJGHRZSVSLNUPO-UHFFFAOYSA-N 1 0 498.443 3.029 40 0 JGABRO Cc1ccc(N(CC(=O)NCCC[NH+]2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000013667600 555556821 /nfs/dbraw/zinc/55/68/21/555556821.db2.gz CVYQAOKHIXQQAR-UHFFFAOYSA-N 1 0 450.004 3.446 40 0 JGABRO O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCC1 ZINC000013674321 555565760 /nfs/dbraw/zinc/56/57/60/555565760.db2.gz ZIUOYSOOOREAOD-UHFFFAOYSA-N 1 0 453.967 3.277 40 0 JGABRO CC1CC[NH+](CCCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)CC1 ZINC000013675981 555566867 /nfs/dbraw/zinc/56/68/67/555566867.db2.gz MAJULRHCCQBKDT-UHFFFAOYSA-N 1 0 473.639 3.270 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCCC[NH+]1CCCCCC1)c1ccc(OCc2ccccc2)cc1 ZINC000010111221 555622462 /nfs/dbraw/zinc/62/24/62/555622462.db2.gz VSSQJTWDTNOJHA-UHFFFAOYSA-N 1 0 473.639 3.414 40 0 JGABRO CCOc1ccc(N(CC(=O)NCCC[NH+](C)C)S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000010111413 555622878 /nfs/dbraw/zinc/62/28/78/555622878.db2.gz OZBUSTIXCMMEAK-UHFFFAOYSA-N 1 0 498.443 3.111 40 0 JGABRO CCC[NH+]1CCN([C@H](c2nnnn2C2CCCCC2)c2cc3ccc(OC)cc3[nH]c2=O)CC1 ZINC000020080332 555629168 /nfs/dbraw/zinc/62/91/68/555629168.db2.gz VGAMSYRNBWLIOJ-QHCPKHFHSA-N 1 0 465.602 3.145 40 0 JGABRO CC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CC[NH+](C2CCCCC2)CC1 ZINC000020084222 555631631 /nfs/dbraw/zinc/63/16/31/555631631.db2.gz AYKWYIMMFVABGF-QHCPKHFHSA-N 1 0 493.612 3.038 40 0 JGABRO CCOc1ccc(N(CC(=O)NCCC[NH+]2CCCCC2)S(=O)(=O)c2ccccc2)cc1 ZINC000010277244 555671384 /nfs/dbraw/zinc/67/13/84/555671384.db2.gz QOFHEIOLEYZZGJ-UHFFFAOYSA-N 1 0 459.612 3.273 40 0 JGABRO COc1cccc(N(CC(=O)NCCC[NH+]2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000010277571 555671471 /nfs/dbraw/zinc/67/14/71/555671471.db2.gz CXVNXXNZWBCHIZ-UHFFFAOYSA-N 1 0 459.612 3.191 40 0 JGABRO COc1ccc(C)cc1N(CC(=O)NCCC[NH+]1CCCCC1)S(=O)(=O)c1ccc(C)cc1 ZINC000010277718 555671756 /nfs/dbraw/zinc/67/17/56/555671756.db2.gz DRHODRAZYHSXKL-UHFFFAOYSA-N 1 0 473.639 3.500 40 0 JGABRO Cc1cccc(N(CC(=O)NCCC[NH+]2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000010450141 555716680 /nfs/dbraw/zinc/71/66/80/555716680.db2.gz VIZMENWKIYOMJA-UHFFFAOYSA-N 1 0 450.004 3.446 40 0 JGABRO CCC1CC[NH+](CCC2CCN([C@H]3CC(=O)N(c4ccc(C(=O)OC)cc4)C3=O)CC2)CC1 ZINC000015080438 555872362 /nfs/dbraw/zinc/87/23/62/555872362.db2.gz TWOJQDXAFSMFDZ-QHCPKHFHSA-N 1 0 455.599 3.329 40 0 JGABRO c1ccc([C@@H](c2nnnn2Cc2ccc3c(c2)OCO3)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929667 555982057 /nfs/dbraw/zinc/98/20/57/555982057.db2.gz RLYYJLSKBWAIHU-VWLOTQADSA-N 1 0 460.582 3.490 40 0 JGABRO Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](C4CCCCC4)CC3)c(=O)[nH]c12 ZINC000019236445 556337069 /nfs/dbraw/zinc/33/70/69/556337069.db2.gz YBMPGLRAKINCFV-RCZVLFRGSA-N 1 0 491.640 3.042 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3C[NH+]3CCCC3)C2)cc1 ZINC000030556867 556367043 /nfs/dbraw/zinc/36/70/43/556367043.db2.gz MGGBCOOYMLEBED-JOCHJYFZSA-N 1 0 471.623 3.008 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@H]1c1cccc(Cl)c1 ZINC000019817732 556384228 /nfs/dbraw/zinc/38/42/28/556384228.db2.gz UUEQHMLUKXKPJM-PMACEKPBSA-N 1 0 458.921 3.008 40 0 JGABRO CN1C[C@H]([NH2+]Cc2cccc3c2OCO3)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O ZINC000096113505 560061327 /nfs/dbraw/zinc/06/13/27/560061327.db2.gz NGUROTIATBEZLQ-DYESRHJHSA-N 1 0 473.520 3.117 40 0 biogenic,in-vitro JGABRO C[N@@H+]1[C@@H]2CCN(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1cccs1 ZINC000035442460 560080012 /nfs/dbraw/zinc/08/00/12/560080012.db2.gz TUYWOKNBIHNKHL-DWLFOUALSA-N 1 0 494.583 3.237 40 0 biogenic,in-vitro JGABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(C)cc2Cl)c1 ZINC000057315753 569597238 /nfs/dbraw/zinc/59/72/38/569597238.db2.gz KIRWUWNWYPAXMO-UHFFFAOYSA-N 1 0 460.987 3.314 40 0 JGABRO COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CC[NH+](Cc4ccsc4)CC3)O2)c1 ZINC000096036633 569732240 /nfs/dbraw/zinc/73/22/40/569732240.db2.gz HOBUVWJFSQRYKP-OAQYLSRUSA-N 1 0 452.580 3.160 40 0 JGABRO COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CC[NH+](Cc4ccc(F)cc4)CC3)O2)c1 ZINC000096036640 569732260 /nfs/dbraw/zinc/73/22/60/569732260.db2.gz XTFRMSZZGNFMDY-QHCPKHFHSA-N 1 0 464.541 3.237 40 0 JGABRO COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CC[NH+](Cc4ccc(OC)cc4)CC3)O2)cc1 ZINC000096036697 569732298 /nfs/dbraw/zinc/73/22/98/569732298.db2.gz UJJLGTGCFOYMFE-DEOSSOPVSA-N 1 0 476.577 3.107 40 0 JGABRO CS(=O)(=O)N1CCn2c(-c3ccccc3)cnc2C12CC[NH+](Cc1ccc(F)cc1)CC2 ZINC000096036921 569732450 /nfs/dbraw/zinc/73/24/50/569732450.db2.gz MMRRXMKMDXNXOQ-UHFFFAOYSA-N 1 0 454.571 3.456 40 0 JGABRO CC(C)n1c2c(nc1C(=O)N1CCN(c3cc[nH+]cc3)CC1)CN(C(=O)c1ccccc1)CC2 ZINC000096147143 569736470 /nfs/dbraw/zinc/73/64/70/569736470.db2.gz ZKWIEIRTSFDPAA-UHFFFAOYSA-N 1 0 458.566 3.020 40 0 JGABRO COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)CC2)cc1 ZINC000100790197 569770035 /nfs/dbraw/zinc/77/00/35/569770035.db2.gz ZKOWOPXRYQYJKH-SEDAZVQISA-N 1 0 477.671 3.161 40 0 JGABRO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1 ZINC000101130838 569783959 /nfs/dbraw/zinc/78/39/59/569783959.db2.gz VUIFWAPGQXOTCO-GBXYDCMPSA-N 1 0 492.535 3.344 40 0 JGABRO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000101342605 569793471 /nfs/dbraw/zinc/79/34/71/569793471.db2.gz IUUJFQRVSJGNKF-DBYOASNMSA-N 1 0 480.362 3.497 40 0 JGABRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CC[C@H](Cn2nnc3ccccc3c2=O)CC1 ZINC000101618792 569801826 /nfs/dbraw/zinc/80/18/26/569801826.db2.gz ZTZXGFOVUDNMPI-SZPZYZBQSA-N 1 0 459.594 3.379 40 0 JGABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218180889 569882935 /nfs/dbraw/zinc/88/29/35/569882935.db2.gz DKLCGCTWOJINTF-IPJJNNNSSA-N 1 0 480.970 3.231 40 0 JGABRO COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223048100 569897714 /nfs/dbraw/zinc/89/77/14/569897714.db2.gz JYNYLLRVYPGAQD-RPWUZVMVSA-N 1 0 471.671 3.231 40 0 JGABRO Cc1[nH]c(C)c([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c1I ZINC000223255746 569905097 /nfs/dbraw/zinc/90/50/97/569905097.db2.gz OKIQJIPFWKKCQH-IRXDYDNUSA-N 1 0 469.396 3.165 40 0 JGABRO CN(Cc1ccc(C(=O)NCCC[NH+]2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224434611 569944417 /nfs/dbraw/zinc/94/44/17/569944417.db2.gz MBWLXPMVTVVAHZ-UHFFFAOYSA-N 1 0 450.004 3.376 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000224503906 569946534 /nfs/dbraw/zinc/94/65/34/569946534.db2.gz JQCPDWFJTBUFHE-UHFFFAOYSA-N 1 0 471.623 3.396 40 0 JGABRO CC(C)Oc1cccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(C)(=O)=O)c1 ZINC000224508144 569946677 /nfs/dbraw/zinc/94/66/77/569946677.db2.gz VLTDXKCKZCHTPZ-UHFFFAOYSA-N 1 0 459.612 3.152 40 0 JGABRO CS(=O)(=O)N(CCCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(F)c(F)c1 ZINC000224512895 569946860 /nfs/dbraw/zinc/94/68/60/569946860.db2.gz AJGYHGVAXBUJQR-UHFFFAOYSA-N 1 0 465.566 3.423 40 0 JGABRO COc1cccc(N([C@@H](C)C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(C)(=O)=O)c1 ZINC000224527964 569947238 /nfs/dbraw/zinc/94/72/38/569947238.db2.gz PRDRRXLXRMMXPZ-IBGZPJMESA-N 1 0 459.612 3.152 40 0 JGABRO COc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1C(=O)N1CCCCC1 ZINC000224610988 569950592 /nfs/dbraw/zinc/95/05/92/569950592.db2.gz ABKOQQSAJLAURX-UHFFFAOYSA-N 1 0 471.623 3.396 40 0 JGABRO COc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1C(=O)N1CCCC1 ZINC000224610912 569950593 /nfs/dbraw/zinc/95/05/93/569950593.db2.gz GXCQKUKGEMTIIQ-UHFFFAOYSA-N 1 0 457.596 3.006 40 0 JGABRO CN(CC(=O)NCc1cccc(C[NH+]2CCCC2)c1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000224627874 569951409 /nfs/dbraw/zinc/95/14/09/569951409.db2.gz AZARLQZIKBDYQN-UHFFFAOYSA-N 1 0 451.592 3.373 40 0 JGABRO CC(C)Oc1cccc(N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(C)(=O)=O)c1 ZINC000224629498 569951446 /nfs/dbraw/zinc/95/14/46/569951446.db2.gz YCRKZIKINHMHPI-UHFFFAOYSA-N 1 0 459.612 3.152 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCC2)c1)c1ccc(C(F)(F)F)cc1 ZINC000224629242 569951489 /nfs/dbraw/zinc/95/14/89/569951489.db2.gz NWKXRIYHRNGJQB-UHFFFAOYSA-N 1 0 469.529 3.384 40 0 JGABRO Cc1ccc(C)c(N(CC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(=O)(=O)N(C)C)c1 ZINC000224672870 569953117 /nfs/dbraw/zinc/95/31/17/569953117.db2.gz KGTGCXQIQWTBIK-UHFFFAOYSA-N 1 0 472.655 3.219 40 0 JGABRO Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2ccccc2C[NH+]2CCCC2)CC1 ZINC000224785402 569957508 /nfs/dbraw/zinc/95/75/08/569957508.db2.gz MGWTWOMWILWEGH-UHFFFAOYSA-N 1 0 469.651 3.449 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCC1)Cc1ccccc1Cl ZINC000224803321 569958265 /nfs/dbraw/zinc/95/82/65/569958265.db2.gz CBYWXGCZWLOIJG-UHFFFAOYSA-N 1 0 450.004 3.014 40 0 JGABRO C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224851639 569960378 /nfs/dbraw/zinc/96/03/78/569960378.db2.gz FSCCKWZNNGMFGJ-LJQANCHMSA-N 1 0 459.612 3.152 40 0 JGABRO CC[C@@H]1CCCC[N@@H+]1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000225443758 569997049 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WOGCZKSUVIGKOQ-UHFFFAOYSA-N 1 0 451.633 3.112 40 0 JGABRO CS(=O)(=O)N1C[C@@H](C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)Oc2ccc(Cl)cc21 ZINC000038831876 525184555 /nfs/dbraw/zinc/18/45/55/525184555.db2.gz FZINTGIYJYACPQ-QFIPXVFZSA-N 1 0 478.014 3.169 40 0 JGABRO CS(=O)(=O)N1C[C@@H](C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)Oc2ccc(Cl)cc21 ZINC000038831892 525185688 /nfs/dbraw/zinc/18/56/88/525185688.db2.gz IPDKEGMEEUHIRT-QFIPXVFZSA-N 1 0 478.014 3.169 40 0 JGABRO COC(=O)c1ccccc1NC(=S)N(CC[NH+](C)C)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000000885320 553824485 /nfs/dbraw/zinc/82/44/85/553824485.db2.gz SUBOOOVYNYPTHJ-UHFFFAOYSA-N 1 0 452.580 3.384 40 0 JGABRO COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)NCCC[NH+](C)C)cc1 ZINC000006198535 554519743 /nfs/dbraw/zinc/51/97/43/554519743.db2.gz MYZYGPOOTMAHFP-UHFFFAOYSA-N 1 0 496.633 3.136 40 0 JGABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2ccc(F)cc2)cc1 ZINC000013632074 555541887 /nfs/dbraw/zinc/54/18/87/555541887.db2.gz DPCAUMVKELKJQB-UHFFFAOYSA-N 1 0 477.602 3.268 40 0 JGABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2ccccc2)cc1 ZINC000013669174 555558757 /nfs/dbraw/zinc/55/87/57/555558757.db2.gz UVTBFVYBODFSMI-UHFFFAOYSA-N 1 0 459.612 3.273 40 0 JGABRO CCC[NH+]1CCN([C@H](c2nnnn2C(C)(C)CC)c2cc3cc(CC)ccc3[nH]c2=O)CC1 ZINC000019941435 555560674 /nfs/dbraw/zinc/56/06/74/555560674.db2.gz VHNHCWMMASZTSW-QFIPXVFZSA-N 1 0 451.619 3.339 40 0 JGABRO CCC[NH+]1CCN([C@H](c2nnnn2Cc2ccccc2)c2cc3ccc(C)c(C)c3[nH]c2=O)CC1 ZINC000019941503 555560678 /nfs/dbraw/zinc/56/06/78/555560678.db2.gz INTYSQFMOJFTDA-VWLOTQADSA-N 1 0 471.609 3.297 40 0 JGABRO C[NH+](C)CCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 ZINC000010111536 555622907 /nfs/dbraw/zinc/62/29/07/555622907.db2.gz NZXSQBOJKUOKBO-UHFFFAOYSA-N 1 0 463.909 3.232 40 0 JGABRO CC1CC[NH+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)CC1 ZINC000020105609 555639404 /nfs/dbraw/zinc/63/94/04/555639404.db2.gz XWLJBRNDSHZJTM-UHFFFAOYSA-N 1 0 456.052 3.120 40 0 JGABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000020106904 555640588 /nfs/dbraw/zinc/64/05/88/555640588.db2.gz OCGOULNGMGZOPG-RPWUZVMVSA-N 1 0 463.688 3.432 40 0 JGABRO COc1ccc(S(=O)(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)cc1C(=O)N1CCC(C)CC1 ZINC000010544092 555726128 /nfs/dbraw/zinc/72/61/28/555726128.db2.gz BZUKFSHQRDXGQL-BGYRXZFFSA-N 1 0 465.660 3.214 40 0 JGABRO COc1ccc(S(=O)(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)cc1C(=O)N1CCC(C)CC1 ZINC000010544093 555726145 /nfs/dbraw/zinc/72/61/45/555726145.db2.gz BZUKFSHQRDXGQL-PMACEKPBSA-N 1 0 465.660 3.214 40 0 JGABRO CCOc1c(Br)cc(Br)cc1C[NH2+]CCCSc1nnnn1C ZINC000022109417 555876185 /nfs/dbraw/zinc/87/61/85/555876185.db2.gz UNHGAOXSXRECED-UHFFFAOYSA-N 1 0 465.215 3.406 40 0 JGABRO Fc1ccccc1[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CC[NH+](C2CCCC2)CC1 ZINC000022929707 555982245 /nfs/dbraw/zinc/98/22/45/555982245.db2.gz CJLLSGCBPCXJHG-XMMPIXPASA-N 1 0 464.545 3.239 40 0 JGABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000032463467 556435895 /nfs/dbraw/zinc/43/58/95/556435895.db2.gz KBOREEVKMVSDCZ-OAQYLSRUSA-N 1 0 459.587 3.139 40 0 JGABRO CC1CC[NH+]([C@H]2[C@@H](CN(Cc3ccc(F)cc3)Cc3ccc(F)cc3)O[C@@H](CO)[C@H]2O)CC1 ZINC000067890401 560050434 /nfs/dbraw/zinc/05/04/34/560050434.db2.gz FIWCUDWIKSXNDB-KEVKATSASA-N 1 0 460.565 3.188 40 0 biogenic,in-vitro JGABRO Cc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000034868787 569668182 /nfs/dbraw/zinc/66/81/82/569668182.db2.gz WKYRGINHWHAMES-PRHHBONVSA-N 1 0 455.436 3.445 40 0 JGABRO C[C@H](CCC(=O)NCCC[NH+](C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000072399572 569703618 /nfs/dbraw/zinc/70/36/18/569703618.db2.gz CLOVEIUMHBMREZ-JSAKOLFCSA-N 1 0 492.745 3.432 40 0 in-vitro JGABRO COc1ccc(N2C(=O)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)[NH2+][C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 ZINC000035804989 569711394 /nfs/dbraw/zinc/71/13/94/569711394.db2.gz VUIFWAPGQXOTCO-XHHBKWMTSA-N 1 0 492.535 3.344 40 0 JGABRO COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CC[NH+](Cc4ccc(OC)cc4)CC3)O2)cc1 ZINC000096036698 569732270 /nfs/dbraw/zinc/73/22/70/569732270.db2.gz UJJLGTGCFOYMFE-XMMPIXPASA-N 1 0 476.577 3.107 40 0 JGABRO CCC1CC[NH+](CCC2CCN([C@@H]3CC(=O)N(c4ccc(C(=O)OC)cc4)C3=O)CC2)CC1 ZINC000100226877 569755803 /nfs/dbraw/zinc/75/58/03/569755803.db2.gz TWOJQDXAFSMFDZ-HSZRJFAPSA-N 1 0 455.599 3.329 40 0 JGABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1 ZINC000038752425 569806377 /nfs/dbraw/zinc/80/63/77/569806377.db2.gz AMVAEOQYMMRHAH-IBGZPJMESA-N 1 0 457.596 3.192 40 0 JGABRO Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C[N@H+]4CCC[C@@H](C)C4)cc3)CC2)cc1 ZINC000038753749 569806638 /nfs/dbraw/zinc/80/66/38/569806638.db2.gz CBOSEROFXLTBJG-OAQYLSRUSA-N 1 0 455.624 3.374 40 0 JGABRO CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1ccc(C[NH+]3CCCC3)cc1)O2 ZINC000038831910 569808707 /nfs/dbraw/zinc/80/87/07/569808707.db2.gz WGASJLTUPSQENY-DEOSSOPVSA-N 1 0 485.650 3.423 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(F)c(F)c1 ZINC000044874358 569839682 /nfs/dbraw/zinc/83/96/82/569839682.db2.gz IWONAYWFNVSOGF-UHFFFAOYSA-N 1 0 451.539 3.033 40 0 JGABRO CN1CC[N@H+](Cc2ccccc2)C[C@H]1c1nnc2ccc(C(=O)NCc3cccc(F)c3)cn21 ZINC000107189289 569856311 /nfs/dbraw/zinc/85/63/11/569856311.db2.gz HRWBBKVASVRXBY-QHCPKHFHSA-N 1 0 458.541 3.287 40 0 JGABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1CCC[NH+]1CCOCC1 ZINC000223304467 569906712 /nfs/dbraw/zinc/90/67/12/569906712.db2.gz UZZSQOPLOVCLRB-TUSQITKMSA-N 1 0 483.682 3.374 40 0 JGABRO Cc1ccc(C[NH+]2CCC(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1 ZINC000224326065 569940676 /nfs/dbraw/zinc/94/06/76/569940676.db2.gz SPGGWGLCMORKCW-UHFFFAOYSA-N 1 0 485.650 3.187 40 0 JGABRO CCN(Cc1ccc(C(=O)NC2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224462910 569945234 /nfs/dbraw/zinc/94/52/34/569945234.db2.gz BFCPXBFPAVPMRX-UHFFFAOYSA-N 1 0 450.004 3.375 40 0 JGABRO C[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000224529242 569947362 /nfs/dbraw/zinc/94/73/62/569947362.db2.gz KWZOGDDKGWOTTJ-QGZVFWFLSA-N 1 0 465.566 3.422 40 0 JGABRO COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1cccc(C[NH+]2CCCC2)c1)S(C)(=O)=O ZINC000224610216 569950610 /nfs/dbraw/zinc/95/06/10/569950610.db2.gz NBXRTNXARRNUOS-KRWDZBQOSA-N 1 0 480.030 3.415 40 0 JGABRO COc1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)cc1Cl ZINC000224654969 569952370 /nfs/dbraw/zinc/95/23/70/569952370.db2.gz RBZIEBNLDVWHJF-UHFFFAOYSA-N 1 0 480.030 3.417 40 0 JGABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000224669335 569952976 /nfs/dbraw/zinc/95/29/76/569952976.db2.gz PGTOMNFKNBOMBN-UHFFFAOYSA-N 1 0 492.041 3.277 40 0 JGABRO CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1 ZINC000224702747 569954179 /nfs/dbraw/zinc/95/41/79/569954179.db2.gz VEWPKOJKBDKJMI-UHFFFAOYSA-N 1 0 461.653 3.331 40 0 JGABRO CCOc1ccc(N([C@@H](C)C(=O)NCc2ccccc2C[NH+]2CCCC2)S(C)(=O)=O)cc1 ZINC000224766977 569956761 /nfs/dbraw/zinc/95/67/61/569956761.db2.gz SBFSTILTZMWNBD-IBGZPJMESA-N 1 0 459.612 3.152 40 0 JGABRO O=C(NCc1ccccc1C[NH+]1CCCC1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000224792438 569957844 /nfs/dbraw/zinc/95/78/44/569957844.db2.gz ZAOVTFXLAVLFOW-JOCHJYFZSA-N 1 0 462.015 3.405 40 0 JGABRO COc1cc(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(C)(=O)=O)c(OC)cc1Cl ZINC000224793508 569957880 /nfs/dbraw/zinc/95/78/80/569957880.db2.gz CIYUGIWVJVZXOT-UHFFFAOYSA-N 1 0 496.029 3.035 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000224802811 569958271 /nfs/dbraw/zinc/95/82/71/569958271.db2.gz DVFFGHBDRCFWEX-UHFFFAOYSA-N 1 0 485.650 3.325 40 0 JGABRO CCOc1ccccc1N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)S(C)(=O)=O ZINC000224814303 569958824 /nfs/dbraw/zinc/95/88/24/569958824.db2.gz AMUSGBVUPAUDGG-UHFFFAOYSA-N 1 0 459.612 3.154 40 0 JGABRO COc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1C(=O)NC(C)C ZINC000224830252 569959437 /nfs/dbraw/zinc/95/94/37/569959437.db2.gz OABLVBNBOMDEHN-UHFFFAOYSA-N 1 0 459.612 3.298 40 0 JGABRO CCn1c2ccccc2cc(CN2CC[NH+](C[C@@H]3Cc4ccccc4N(CC)C3=O)CC2)c1=O ZINC000256027933 570106660 /nfs/dbraw/zinc/10/66/60/570106660.db2.gz KFFFVLWUCJBPBP-DEOSSOPVSA-N 1 0 458.606 3.364 40 0 JGABRO O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@H]34)[C@H]21 ZINC000257198639 570107427 /nfs/dbraw/zinc/10/74/27/570107427.db2.gz FEXNMOZXUCJPAI-VTRIMDARSA-N 1 0 458.672 3.134 40 0 JGABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCOC[C@]2(CN(c3ccc(F)cc3)C(=O)O2)C1 ZINC000257211860 570111600 /nfs/dbraw/zinc/11/16/00/570111600.db2.gz CATRDKGWEDHJFO-RUZDIDTESA-N 1 0 453.514 3.290 40 0 JGABRO CC(C)(C)C1CC[NH+]([C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2cnccn2)CC1 ZINC000257212664 570111918 /nfs/dbraw/zinc/11/19/18/570111918.db2.gz CEJYMYOYJHYSNB-LGKPFJOYSA-N 1 0 456.562 3.053 40 0 JGABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccccc2)cc1 ZINC000409056525 570111970 /nfs/dbraw/zinc/11/19/70/570111970.db2.gz HGEMFLYPWDBYGT-NXTBZVMJSA-O 1 0 479.354 3.474 40 0 JGABRO COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1OC ZINC000409059347 570113292 /nfs/dbraw/zinc/11/32/92/570113292.db2.gz WOFXIHNLTSMBDB-WSBKAMHLSA-O 1 0 464.929 3.373 40 0 JGABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000409060556 570113977 /nfs/dbraw/zinc/11/39/77/570113977.db2.gz ULXGBFVGLREXCD-SEKQKOPYSA-O 1 0 462.501 3.249 40 0 JGABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409060764 570114108 /nfs/dbraw/zinc/11/41/08/570114108.db2.gz VUMKEPXWDIPELM-HCOVDNQSSA-O 1 0 458.538 3.418 40 0 JGABRO COc1ccc([C@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 ZINC000409066138 570116510 /nfs/dbraw/zinc/11/65/10/570116510.db2.gz HGWBHRMYUKUGTG-DQEYMECFSA-O 1 0 457.554 3.086 40 0 JGABRO O=C1CO[C@@]2(CN1CCc1ccccc1)CCC[N@H+](Cc1ccnc(N3CCCCC3)n1)CC2 ZINC000257279392 570132575 /nfs/dbraw/zinc/13/25/75/570132575.db2.gz OGIRQDSBGRDQAP-MHZLTWQESA-N 1 0 463.626 3.293 40 0 JGABRO CC(C)(C)C1CC[NH+]([C@@H]2[C@@H](O)[C@H](Oc3ccccc3F)C[C@H]2NC(=O)c2cccnn2)CC1 ZINC000257281571 570133090 /nfs/dbraw/zinc/13/30/90/570133090.db2.gz OPWUKSUYWLHLGQ-LGKPFJOYSA-N 1 0 456.562 3.053 40 0 JGABRO C[N@H+](Cc1ccc(F)cc1)C[C@]1(O)CCN(C(=O)C2(Cc3ccc(F)cc3)CCOCC2)C1 ZINC000257286250 570134512 /nfs/dbraw/zinc/13/45/12/570134512.db2.gz PKXDLLQYWFDOPV-AREMUKBSSA-N 1 0 458.549 3.400 40 0 JGABRO CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(CC(=O)Nc1ccc(OC(F)F)cc1)C2 ZINC000257287632 570134875 /nfs/dbraw/zinc/13/48/75/570134875.db2.gz PQUWDPQXIZGQRW-PFATUAPWSA-N 1 0 472.536 3.110 40 0 JGABRO O=C1NCCN1CCOc1ccc(C[NH+]2CCC(O)(COc3cccc(Cl)c3)CC2)cc1 ZINC000257289901 570135559 /nfs/dbraw/zinc/13/55/59/570135559.db2.gz QASHKJMFQWDJNY-UHFFFAOYSA-N 1 0 459.974 3.150 40 0 JGABRO CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(C(=O)c3ccccc3F)CC2)CC1 ZINC000257298390 570137921 /nfs/dbraw/zinc/13/79/21/570137921.db2.gz RLKSHPYOZOSWPA-UHFFFAOYSA-N 1 0 471.548 3.430 40 0 JGABRO C[C@]12C[C@@H](Cc3ccccc3)[N@H+](CC(=O)Nc3ccc(N4CCOCC4)cc3)[C@H]1CCCC(=O)N2 ZINC000257305685 570139958 /nfs/dbraw/zinc/13/99/58/570139958.db2.gz SRASPPULJOBXPI-QQNWGBJXSA-N 1 0 476.621 3.206 40 0 JGABRO CC1(C)CCC2(CCN(CC(=O)Nc3ccc(Br)cc3)CC2)CN1S(C)(=O)=O ZINC000257307866 570140760 /nfs/dbraw/zinc/14/07/60/570140760.db2.gz TUKZIGHXVKUMTB-UHFFFAOYSA-N 1 0 472.449 3.304 40 0 JGABRO CC1(C(=O)N2CCO[C@@H](C(=O)Nc3ccc4nccnc4c3)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000257328721 570147119 /nfs/dbraw/zinc/14/71/19/570147119.db2.gz XGVRSWUOTMEHNH-XMMPIXPASA-N 1 0 473.577 3.098 40 0 JGABRO CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc(C)c(NCc2ccccn2)c1 ZINC000257329934 570147485 /nfs/dbraw/zinc/14/74/85/570147485.db2.gz XMCHSXMSEBTZHS-RUZDIDTESA-N 1 0 457.578 3.075 40 0 JGABRO CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(CC(=O)NCc1ccc3[nH]c(C)c(C)c3c1)C2 ZINC000257336923 570149487 /nfs/dbraw/zinc/14/94/87/570149487.db2.gz YQOWSGNCDOCJSK-ZJGIAAPESA-N 1 0 487.648 3.284 40 0 JGABRO O[C@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCCN3CCOCC3)cc2)CC1 ZINC000257343926 570151548 /nfs/dbraw/zinc/15/15/48/570151548.db2.gz ZUZFNLKDCVGHDK-AREMUKBSSA-N 1 0 458.574 3.333 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc(C[NH+]4CCCC4)c3)C2)cc1 ZINC000260888251 570161731 /nfs/dbraw/zinc/16/17/31/570161731.db2.gz KPZZGGZYEHCIEF-QFIPXVFZSA-N 1 0 471.623 3.008 40 0 JGABRO COc1ccc(N([C@H](C)C(=O)NCc2ccccc2C[NH+]2CCCC2)S(C)(=O)=O)cc1Cl ZINC000260892730 570162082 /nfs/dbraw/zinc/16/20/82/570162082.db2.gz FEWVOERYUBPTRI-QGZVFWFLSA-N 1 0 480.030 3.415 40 0 JGABRO Cc1ccc(Cn2nc3n(c(=O)c2=O)CC2(CC[NH+](Cc4ccc(OC(C)C)cc4)CC2)N3C)cc1 ZINC000306131752 570178232 /nfs/dbraw/zinc/17/82/32/570178232.db2.gz KOUCTSXVJVLYTP-UHFFFAOYSA-N 1 0 489.620 3.034 40 0 JGABRO C[NH+](C)CCNc1nc(Nc2ccc(I)cc2Cl)cc(-c2ccncc2)n1 ZINC000329035296 570182660 /nfs/dbraw/zinc/18/26/60/570182660.db2.gz RCLYJOCJFSZSRX-UHFFFAOYSA-N 1 0 494.768 3.358 40 0 JGABRO CC(C)(C)c1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)NCCN3CCOCC3)no2)cc1 ZINC000015673700 291493621 /nfs/dbraw/zinc/49/36/21/291493621.db2.gz DGTIBGFUYKPZLF-VXKWHMMOSA-N 1 0 468.642 3.246 40 0 biogenic,in-vitro JGABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCc1ccco1 ZINC000006193385 194419941 /nfs/dbraw/zinc/41/99/41/194419941.db2.gz ZWEZHEJJXDCUNN-UHFFFAOYSA-N 1 0 470.595 3.111 40 0 JGABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)NCc1ccccc1 ZINC000012710766 195094758 /nfs/dbraw/zinc/09/47/58/195094758.db2.gz UIQIWOHLZBTZAM-UHFFFAOYSA-N 1 0 450.539 3.310 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@@H]1c1ccc(Br)cc1 ZINC000020636749 195191810 /nfs/dbraw/zinc/19/18/10/195191810.db2.gz JXXWKMDSQFQZDB-RBUKOAKNSA-N 1 0 456.340 3.214 40 0 JGABRO CCCS(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@@H+](Cc2cn(C)c3ccccc23)C1 ZINC000020503659 520541239 /nfs/dbraw/zinc/54/12/39/520541239.db2.gz HHFYOAFJSKFYKY-ZWKOTPCHSA-N 1 0 454.596 3.111 40 0 biogenic,in-vitro JGABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCC(C)C ZINC000006192985 520596149 /nfs/dbraw/zinc/59/61/49/520596149.db2.gz MVYFAYTUTBHILF-UHFFFAOYSA-N 1 0 460.644 3.364 40 0 JGABRO CC[NH+](CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006078256 520621404 /nfs/dbraw/zinc/62/14/04/520621404.db2.gz NJEHRKFYGHZWFG-UHFFFAOYSA-N 1 0 481.622 3.260 40 0 JGABRO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)[C@H](NC(=O)COc2ccccc2)C(C)C)cc1 ZINC000033445613 520692673 /nfs/dbraw/zinc/69/26/73/520692673.db2.gz MDQHESDTYJTGLO-XMMPIXPASA-N 1 0 469.582 3.344 40 0 JGABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(C)c(Cl)c2)c1 ZINC000016312732 522081135 /nfs/dbraw/zinc/08/11/35/522081135.db2.gz MIULBKJDWNRHLU-UHFFFAOYSA-N 1 0 460.987 3.314 40 0 JGABRO COc1cc([C@@H](c2nnnn2C(C)(C)C)N2CC[NH+](C3CCCC3)CC2)cc(OC)c1OC ZINC000022928734 522916182 /nfs/dbraw/zinc/91/61/82/522916182.db2.gz VFANHPUAERXUOF-NRFANRHFSA-N 1 0 458.607 3.104 40 0 JGABRO COc1ccc(N([C@@H](C)C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(C)(=O)=O)cc1 ZINC000044873876 524370697 /nfs/dbraw/zinc/37/06/97/524370697.db2.gz OQQPTHJOEJWAAZ-IBGZPJMESA-N 1 0 459.612 3.152 40 0 JGABRO COc1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@@H](C)C3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000044882252 524632876 /nfs/dbraw/zinc/63/28/76/524632876.db2.gz RTKYEVCWPXWIGK-LJQANCHMSA-N 1 0 487.622 3.200 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)C2)cc1 ZINC000044874862 525029465 /nfs/dbraw/zinc/02/94/65/525029465.db2.gz SQHMRYIGFCUJEN-HSZRJFAPSA-N 1 0 485.650 3.398 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3C[NH+]3CCCCC3)C2)cc1 ZINC000024182416 525029660 /nfs/dbraw/zinc/02/96/60/525029660.db2.gz ABFIVBLXPSUIIN-HSZRJFAPSA-N 1 0 485.650 3.398 40 0 JGABRO COc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@@H+](Cc3ccc(F)cc3)C2)cc1 ZINC000020503658 525087118 /nfs/dbraw/zinc/08/71/18/525087118.db2.gz GGKNGPYCXXFSFX-RBUKOAKNSA-N 1 0 483.565 3.416 40 0 biogenic,in-vitro JGABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(Cl)cc1 ZINC000044873750 525150374 /nfs/dbraw/zinc/15/03/74/525150374.db2.gz SHGNTPJWEFBHDL-UHFFFAOYSA-N 1 0 450.004 3.408 40 0 JGABRO COc1cccc(N(CC(=O)NCCC[NH+]2CCCCCC2)S(=O)(=O)c2ccccc2)c1 ZINC000013612885 526134370 /nfs/dbraw/zinc/13/43/70/526134370.db2.gz LCURJFIVGOSBCI-UHFFFAOYSA-N 1 0 459.612 3.273 40 0 JGABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000033222358 526656518 /nfs/dbraw/zinc/65/65/18/526656518.db2.gz AROLZDZMLDRZNA-UHFFFAOYSA-N 1 0 455.624 3.141 40 0 JGABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000016506479 526658026 /nfs/dbraw/zinc/65/80/26/526658026.db2.gz GRGFWAPHOOTBDD-UHFFFAOYSA-N 1 0 492.041 3.277 40 0 JGABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)N1CCCCC1 ZINC000012483023 527125416 /nfs/dbraw/zinc/12/54/16/527125416.db2.gz JOYDATOHRWZTBU-GOTSBHOMSA-N 1 0 465.642 3.168 40 0 biogenic,in-vitro JGABRO OC[C@@H]1O[C@H](C[NH+](Cc2ccccc2)Cc2ccccc2)[C@H](N2CCN(c3ccccc3)CC2)[C@@H]1O ZINC000020464677 527599574 /nfs/dbraw/zinc/59/95/74/527599574.db2.gz UTJQWGZYMNSDKE-IBHPWDLASA-N 1 0 487.644 3.000 40 0 biogenic,in-vitro JGABRO O=C(NCCC[NH+]1CCCC1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 ZINC000044949045 527659771 /nfs/dbraw/zinc/65/97/71/527659771.db2.gz YRCCJCANNKDDAR-UHFFFAOYSA-N 1 0 462.443 3.137 40 0 JGABRO O=C(NCCC[NH+]1CCCCCC1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000013676626 527665397 /nfs/dbraw/zinc/66/53/97/527665397.db2.gz JHSJBZQWSYYJBO-UHFFFAOYSA-N 1 0 498.693 3.189 40 0 JGABRO COC(=O)c1ccccc1NC(=S)N(CC[NH+](C)C)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000000885322 553824456 /nfs/dbraw/zinc/82/44/56/553824456.db2.gz ZAZQTMHXHFZPLX-UHFFFAOYSA-N 1 0 452.580 3.384 40 0 JGABRO COc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 ZINC000000891527 553829224 /nfs/dbraw/zinc/82/92/24/553829224.db2.gz YOQOAUDIDYRWMB-UHFFFAOYSA-N 1 0 468.579 3.069 40 0 JGABRO CCC[NH+]1CCN([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc(OCC)ccc3[nH]c2=O)CC1 ZINC000000911741 553841630 /nfs/dbraw/zinc/84/16/30/553841630.db2.gz CXICHSIMUYVIPT-RUZDIDTESA-N 1 0 487.608 3.079 40 0 JGABRO C[NH+](C)CCCNC(=S)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000006198517 554519784 /nfs/dbraw/zinc/51/97/84/554519784.db2.gz SAWQXPIQTMTZBX-UHFFFAOYSA-N 1 0 480.634 3.170 40 0 JGABRO C[C@H](NC(=S)N(CC[NH+](C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)c1ccccc1 ZINC000006283097 554526018 /nfs/dbraw/zinc/52/60/18/554526018.db2.gz CSUZQPWEGXIUQR-KRWDZBQOSA-N 1 0 466.607 3.299 40 0 JGABRO C[C@@H](NC(=S)N(CC[NH+](C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1 ZINC000006283206 554526689 /nfs/dbraw/zinc/52/66/89/554526689.db2.gz KZBUODFLVLYQET-MRXNPFEDSA-N 1 0 452.580 3.256 40 0 JGABRO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3I)cc2)CC1 ZINC000006288091 554527439 /nfs/dbraw/zinc/52/74/39/554527439.db2.gz DCMCNGLZCKEXCM-UHFFFAOYSA-N 1 0 480.375 3.170 40 0 JGABRO COCCn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000013498696 555423770 /nfs/dbraw/zinc/42/37/70/555423770.db2.gz YHNRZDLHMVDWFP-JOCHJYFZSA-N 1 0 454.575 3.312 40 0 JGABRO CC[C@@H](C)[N@@H+](CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1)[C@@H](C)CC ZINC000013561513 555494579 /nfs/dbraw/zinc/49/45/79/555494579.db2.gz SCEMPILNCKZZCG-CALCHBBNSA-N 1 0 475.037 3.446 40 0 JGABRO CCOC(=O)CCc1c(C)nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O ZINC000013611320 555534337 /nfs/dbraw/zinc/53/43/37/555534337.db2.gz IXRWLDBQOHOGOL-UHFFFAOYSA-N 1 0 460.578 3.486 40 0 JGABRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)C1 ZINC000019932771 555550002 /nfs/dbraw/zinc/55/00/02/555550002.db2.gz MFLDILZCJIPQDY-CQOQZXRMSA-N 1 0 463.688 3.145 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCCC[NH+]1CCCCC1)c1cc(C(F)(F)F)ccc1Cl ZINC000013673308 555564806 /nfs/dbraw/zinc/56/48/06/555564806.db2.gz WGVHCJWSOKLCKL-UHFFFAOYSA-N 1 0 455.930 3.117 40 0 JGABRO COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC[NH+]3CCC(C)CC3)cc2)cc1 ZINC000013676347 555567272 /nfs/dbraw/zinc/56/72/72/555567272.db2.gz AXCUBAWJQCBQQH-UHFFFAOYSA-N 1 0 459.612 3.372 40 0 JGABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009991712 555587332 /nfs/dbraw/zinc/58/73/32/555587332.db2.gz XQYJLKYTLDUOCI-UHFFFAOYSA-N 1 0 459.587 3.139 40 0 JGABRO COc1ccc(N(CC(=O)NCCC[NH+]2CCCCCC2)S(=O)(=O)c2ccccc2)cc1 ZINC000010111133 555622203 /nfs/dbraw/zinc/62/22/03/555622203.db2.gz HFSQDQFMQYJZIZ-UHFFFAOYSA-N 1 0 459.612 3.273 40 0 JGABRO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CC[N@@H+]4CCC[C@@H]4C3)cc2c1 ZINC000020082381 555631025 /nfs/dbraw/zinc/63/10/25/555631025.db2.gz XNXAZYSOQWRUJH-QPPBQGQZSA-N 1 0 461.614 3.452 40 0 JGABRO COc1ccc(N(CCCC(=O)NCCC[NH+]2CCC(C)CC2)S(C)(=O)=O)cc1Cl ZINC000010540922 555724245 /nfs/dbraw/zinc/72/42/45/555724245.db2.gz MSHYSYLLGFYSLP-UHFFFAOYSA-N 1 0 460.040 3.133 40 0 JGABRO COc1ccccc1N(CC(=O)NCCC[NH+]1CCC(C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000010540729 555724310 /nfs/dbraw/zinc/72/43/10/555724310.db2.gz BCIQJRBJIULTCS-UHFFFAOYSA-N 1 0 473.639 3.437 40 0 JGABRO COc1cc(C[NH2+]CCCSc2nnnn2C)cc(Br)c1OCc1cccnc1 ZINC000022108455 555875666 /nfs/dbraw/zinc/87/56/66/555875666.db2.gz URGKTYUKHOENPK-UHFFFAOYSA-N 1 0 479.404 3.227 40 0 JGABRO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCC(=O)NC(C)(C)C ZINC000022109008 555875822 /nfs/dbraw/zinc/87/58/22/555875822.db2.gz SBWRFMXJTDEBKX-UHFFFAOYSA-N 1 0 484.626 3.236 40 0 JGABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCN3CCOCC3)C[C@@H](c3ccccc3)N21 ZINC000022927034 555978084 /nfs/dbraw/zinc/97/80/84/555978084.db2.gz QJPNQPNLLUGKGU-VPIUVCPKSA-N 1 0 488.632 3.434 40 0 biogenic,in-vitro JGABRO c1ccc(C(c2ccccc2)[NH+]2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022929665 555982019 /nfs/dbraw/zinc/98/20/19/555982019.db2.gz WIQKZLHQDGHZKF-UHFFFAOYSA-N 1 0 468.561 3.357 40 0 JGABRO CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(C)cc21 ZINC000015969993 556095960 /nfs/dbraw/zinc/09/59/60/556095960.db2.gz UOYSFVBRWWUXGQ-VVYHSLHDSA-N 1 0 456.546 3.238 40 0 JGABRO CC1(C)OC(=O)C(Cc2cccc3ccccc32)(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)O1 ZINC000015970645 556096263 /nfs/dbraw/zinc/09/62/63/556096263.db2.gz LCGNVCPXTKLXJX-KNQAVFIVSA-N 1 0 486.568 3.486 40 0 JGABRO CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2c1cccc2C ZINC000015970453 556096291 /nfs/dbraw/zinc/09/62/91/556096291.db2.gz XMLKRHTXDCOGTH-XFKRKCOYSA-N 1 0 456.546 3.238 40 0 JGABRO O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000024189493 556125499 /nfs/dbraw/zinc/12/54/99/556125499.db2.gz IFKBIJOKSOJPIU-UHFFFAOYSA-N 1 0 459.587 3.139 40 0 JGABRO O=C(NCC[NH+]1CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000026109058 556241645 /nfs/dbraw/zinc/24/16/45/556241645.db2.gz QHVRRTNYIYMDEE-UHFFFAOYSA-N 1 0 462.443 3.137 40 0 JGABRO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013064539 556262415 /nfs/dbraw/zinc/26/24/15/556262415.db2.gz GGRVCULYDOHQMT-NRFANRHFSA-N 1 0 484.601 3.464 40 0 JGABRO COc1cc(COC[C@@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC ZINC000026780697 556262429 /nfs/dbraw/zinc/26/24/29/556262429.db2.gz BAAORHUACDAGAL-FQEVSTJZSA-N 1 0 484.515 3.431 40 0 JGABRO CCC[NH+]1CCN([C@@H](c2nnnn2C2CCCC2)c2cc3cc(OCC)ccc3[nH]c2=O)CC1 ZINC000019503437 556350306 /nfs/dbraw/zinc/35/03/06/556350306.db2.gz JRJWUHQLKSALPZ-HSZRJFAPSA-N 1 0 465.602 3.145 40 0 JGABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3ccc(C)c(C)c3[nH]c2=O)CC1 ZINC000019527966 556351938 /nfs/dbraw/zinc/35/19/38/556351938.db2.gz SNKZIEBJWPZSNA-XMMPIXPASA-N 1 0 475.572 3.046 40 0 JGABRO COC(=O)C1=C(O)NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1ccccc1 ZINC000019818027 556384981 /nfs/dbraw/zinc/38/49/81/556384981.db2.gz KNLLJRMVAQWKLZ-DQEYMECFSA-N 1 0 482.584 3.410 40 0 JGABRO O[C@H]1CC[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@@H]1C[NH2+]Cc1ccccc1F ZINC000225284792 560036227 /nfs/dbraw/zinc/03/62/27/560036227.db2.gz YHIQKBRSVNVNGM-SAAIGDAKSA-N 1 0 494.611 3.377 40 0 biogenic,in-vitro JGABRO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(C)cc21 ZINC000035844027 569714658 /nfs/dbraw/zinc/71/46/58/569714658.db2.gz KZGDKLQOSJUMPD-CCIIEHSASA-N 1 0 465.937 3.397 40 0 JGABRO C[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000100150919 569754122 /nfs/dbraw/zinc/75/41/22/569754122.db2.gz TVYBJYJBYWOVPY-HUDHWQHISA-N 1 0 451.526 3.222 40 0 JGABRO CSCC[C@H]1[NH2+][C@]2(c3ccccc3N(Cc3ccccc3Cl)C2=O)[C@@H]2C(=O)N(C)C(=O)[C@H]12 ZINC000100164637 569754364 /nfs/dbraw/zinc/75/43/64/569754364.db2.gz WVBGGEIQWSZQEL-ZHNFZGJGSA-N 1 0 469.994 3.038 40 0 JGABRO COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C)[NH2+][C@@]21c2ccccc2N(Cc2ccc(F)cc2)C1=O ZINC000100164817 569754548 /nfs/dbraw/zinc/75/45/48/569754548.db2.gz RJHHXLKNASKUTO-ALKLHORSSA-N 1 0 485.515 3.374 40 0 JGABRO CS(=O)(=O)N1C[C@H](C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)Oc2ccc(Cl)cc21 ZINC000038831875 569808568 /nfs/dbraw/zinc/80/85/68/569808568.db2.gz FZINTGIYJYACPQ-JOCHJYFZSA-N 1 0 478.014 3.169 40 0 JGABRO CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1ccc(C[NH+]3CCCC3)cc1)O2 ZINC000038831909 569808697 /nfs/dbraw/zinc/80/86/97/569808697.db2.gz WGASJLTUPSQENY-XMMPIXPASA-N 1 0 485.650 3.423 40 0 JGABRO CC(C)c1ccc(OCCOC[C@H](O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000040373309 569824233 /nfs/dbraw/zinc/82/42/33/569824233.db2.gz VENYFLDMBXIJFA-HSZRJFAPSA-N 1 0 456.583 3.113 40 0 JGABRO COc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1C(=O)N1CCCC1 ZINC000044871931 569839669 /nfs/dbraw/zinc/83/96/69/569839669.db2.gz ZFVWCXKTCQWRSV-UHFFFAOYSA-N 1 0 457.596 3.006 40 0 JGABRO Cc1[nH]c(C)c([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c1I ZINC000223255690 569905055 /nfs/dbraw/zinc/90/50/55/569905055.db2.gz OKIQJIPFWKKCQH-DLBZAZTESA-N 1 0 469.396 3.165 40 0 JGABRO 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/nfs/dbraw/zinc/14/69/58/570146958.db2.gz XFEVVYOSNDHQAB-JOCHJYFZSA-N 1 0 467.577 3.089 40 0 JGABRO CN1CCN(C(=O)C[C@H]2CN(C(=O)C3CCC(F)(F)CC3)CC[C@@H]2Oc2ccc(F)cc2)CC1 ZINC000257328365 570146973 /nfs/dbraw/zinc/14/69/73/570146973.db2.gz XFHKMGDAIJDQTD-UGKGYDQZSA-N 1 0 481.559 3.411 40 0 JGABRO CC(C)(C)C1CC[NH+]([C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2cccnn2)CC1 ZINC000257328832 570147208 /nfs/dbraw/zinc/14/72/08/570147208.db2.gz XHGRVKCMZVKXHW-LUKWVAJMSA-N 1 0 456.562 3.053 40 0 JGABRO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)Nc2cc(OC)ccc2NC(C)=O)cc1 ZINC000257329915 570147565 /nfs/dbraw/zinc/14/75/65/570147565.db2.gz XLZPHXWRYFZYPQ-DPZBCOQUSA-N 1 0 494.592 3.475 40 0 JGABRO C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)c1cn[nH]c1 ZINC000257339975 570150356 /nfs/dbraw/zinc/15/03/56/570150356.db2.gz ZDZIRWNZHHPUMB-CZYKHXBRSA-N 1 0 474.483 3.240 40 0 JGABRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)C1 ZINC000260380226 570154034 /nfs/dbraw/zinc/15/40/34/570154034.db2.gz MFLDILZCJIPQDY-ZDXQCDESSA-N 1 0 463.688 3.145 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCC[N@@H+]1CCC[C@H](C)C1 ZINC000260838926 570159978 /nfs/dbraw/zinc/15/99/78/570159978.db2.gz FMGNREGISKDHPX-FQEVSTJZSA-N 1 0 465.660 3.041 40 0 JGABRO CCOc1ccc(N([C@H](C)C(=O)NCc2ccccc2C[NH+]2CCCC2)S(C)(=O)=O)cc1 ZINC000260900060 570162641 /nfs/dbraw/zinc/16/26/41/570162641.db2.gz SBFSTILTZMWNBD-LJQANCHMSA-N 1 0 459.612 3.152 40 0 JGABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c(C)n1CCC[NH+]1CCOCC1 ZINC000260925524 570164630 /nfs/dbraw/zinc/16/46/30/570164630.db2.gz UZZSQOPLOVCLRB-IEZKXTBUSA-N 1 0 483.682 3.374 40 0 JGABRO Cn1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cc1C(=O)NCC[NH+]1CCC(F)CC1 ZINC000263617665 570173250 /nfs/dbraw/zinc/17/32/50/570173250.db2.gz OYDHABGIBKUMJF-UHFFFAOYSA-N 1 0 490.580 3.127 40 0 JGABRO C[NH+](C)CCCNc1nc(Nc2ccccc2I)cc(-c2ccncc2)n1 ZINC000328998590 570181091 /nfs/dbraw/zinc/18/10/91/570181091.db2.gz JTDFZKAOMQGZJF-UHFFFAOYSA-N 1 0 474.350 3.094 40 0 JGABRO C[NH+](C)CCNc1nc(Nc2ccc(I)cc2Cl)cc(-c2cccnc2)n1 ZINC000329007687 570181338 /nfs/dbraw/zinc/18/13/38/570181338.db2.gz LMVBUHZSIBAMEB-UHFFFAOYSA-N 1 0 494.768 3.358 40 0 JGABRO C[NH+](C)CCCNc1nc(NCCc2ccccn2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329050771 570183054 /nfs/dbraw/zinc/18/30/54/570183054.db2.gz UUUJKKMCKKLSBV-UHFFFAOYSA-N 1 0 460.504 3.299 40 0 JGABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2cccc(OC(C)C)c2)c1 ZINC000408576210 570205860 /nfs/dbraw/zinc/20/58/60/570205860.db2.gz WBGRQBAOBUTKQL-UHFFFAOYSA-N 1 0 470.595 3.139 40 0 JGABRO CN1CCN(Cc2nc(C3(O)CC[NH+](Cc4ccc(C(F)(F)F)cc4)CC3)cs2)CC1 ZINC000225472060 291496052 /nfs/dbraw/zinc/49/60/52/291496052.db2.gz UAAXYEYGAAVNKD-UHFFFAOYSA-N 1 0 454.562 3.393 40 0 biogenic,in-vitro JGABRO CCCc1n(C)c2ccccc2[n+]1C[C@@H](O)COc1ccc(I)cc1 ZINC000000889948 193950529 /nfs/dbraw/zinc/95/05/29/193950529.db2.gz FLSRBCBKUANLCP-MRXNPFEDSA-N 1 0 451.328 3.463 40 0 JGABRO O=c1c(NS(=O)(=O)c2cccs2)ccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2ccc(F)cc2)C1 ZINC000003841371 194363282 /nfs/dbraw/zinc/36/32/82/194363282.db2.gz FBBRRZCXVGYLEG-DLBZAZTESA-N 1 0 459.568 3.469 40 0 biogenic,in-vitro JGABRO C[NH+](C)CCCNC(=S)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000006198553 194421131 /nfs/dbraw/zinc/42/11/31/194421131.db2.gz ZZKMRWVHATZYFL-UHFFFAOYSA-N 1 0 472.636 3.189 40 0 JGABRO CC[NH+](CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000006078254 520622311 /nfs/dbraw/zinc/62/23/11/520622311.db2.gz ZYZUNHFMMONFHW-UHFFFAOYSA-N 1 0 495.649 3.303 40 0 JGABRO Cc1ccc(C)c(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(=O)(=O)N(C)C)c1 ZINC000044874837 524117639 /nfs/dbraw/zinc/11/76/39/524117639.db2.gz LNSHYZWVIUWNFS-UHFFFAOYSA-N 1 0 472.655 3.219 40 0 JGABRO COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(C)(=O)=O ZINC000044857306 524214132 /nfs/dbraw/zinc/21/41/32/524214132.db2.gz XTVZBAKYLBVTIZ-UHFFFAOYSA-N 1 0 466.003 3.027 40 0 JGABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1 ZINC000038752421 524233207 /nfs/dbraw/zinc/23/32/07/524233207.db2.gz AMVAEOQYMMRHAH-LJQANCHMSA-N 1 0 457.596 3.192 40 0 JGABRO COc1ccccc1N(CC(=O)NCCC[NH+]1CCCCC1)S(=O)(=O)c1ccc(C)cc1 ZINC000013673855 524526882 /nfs/dbraw/zinc/52/68/82/524526882.db2.gz IEROQSPQAUYWSS-UHFFFAOYSA-N 1 0 459.612 3.191 40 0 JGABRO Cc1ccc(Cl)cc1N(CC(=O)NCCC[NH+]1CCCC1)S(=O)(=O)c1ccccc1 ZINC000013669295 524728490 /nfs/dbraw/zinc/72/84/90/524728490.db2.gz CEZOGDDPMVCISV-UHFFFAOYSA-N 1 0 450.004 3.446 40 0 JGABRO Cc1cc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(C)(=O)=O)ccc1Br ZINC000044871531 525031666 /nfs/dbraw/zinc/03/16/66/525031666.db2.gz NAUWAZBAXDEVHW-UHFFFAOYSA-N 1 0 494.455 3.436 40 0 JGABRO COc1ccccc1NC(=S)N(CC[NH+](C)C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000000896116 553832513 /nfs/dbraw/zinc/83/25/13/553832513.db2.gz XKFOBCKRSQYRAV-UHFFFAOYSA-N 1 0 470.595 3.315 40 0 JGABRO C[NH+](C)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006198531 554519789 /nfs/dbraw/zinc/51/97/89/554519789.db2.gz WNFSBGOOEAODAF-UHFFFAOYSA-N 1 0 470.570 3.224 40 0 JGABRO Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NCCC[NH+](C)C)c1 ZINC000006442724 554536961 /nfs/dbraw/zinc/53/69/61/554536961.db2.gz HPTYNMXQQMMLFJ-UHFFFAOYSA-N 1 0 480.634 3.436 40 0 JGABRO O=C(C1CC[NH+](Cc2cccc(Cl)c2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000009062662 554880235 /nfs/dbraw/zinc/88/02/35/554880235.db2.gz MBZMNUHPGQTFMR-UHFFFAOYSA-N 1 0 462.015 3.085 40 0 JGABRO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013498552 555422004 /nfs/dbraw/zinc/42/20/04/555422004.db2.gz YMWXXSFWEUXHEA-HSZRJFAPSA-N 1 0 478.553 3.379 40 0 JGABRO CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013498553 555422203 /nfs/dbraw/zinc/42/22/03/555422203.db2.gz YMWXXSFWEUXHEA-QHCPKHFHSA-N 1 0 478.553 3.379 40 0 JGABRO CCC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc(CC)ccc3[nH]c2=O)CC1 ZINC000019941437 555560651 /nfs/dbraw/zinc/56/06/51/555560651.db2.gz RTKXLHIPEXINRD-RUZDIDTESA-N 1 0 489.599 3.381 40 0 JGABRO COc1ccc(N(CCCC(=O)NCCC[NH+]2CCCCCC2)S(C)(=O)=O)cc1Cl ZINC000013675352 555566520 /nfs/dbraw/zinc/56/65/20/555566520.db2.gz YEZAFTUHIVKYSY-UHFFFAOYSA-N 1 0 460.040 3.277 40 0 JGABRO COc1ccc(N(CC(=O)NCCC[NH+]2CCCCCC2)S(=O)(=O)c2ccccc2)c(OC)c1 ZINC000010111135 555622129 /nfs/dbraw/zinc/62/21/29/555622129.db2.gz NQFUSPXFOQHOOI-UHFFFAOYSA-N 1 0 489.638 3.281 40 0 JGABRO Cc1ccc(N(CC(=O)NCCC[NH+]2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl ZINC000010450042 555716510 /nfs/dbraw/zinc/71/65/10/555716510.db2.gz FCZGUPLAFHLYIQ-UHFFFAOYSA-N 1 0 450.004 3.446 40 0 JGABRO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)CC2)cc1 ZINC000015140169 555880472 /nfs/dbraw/zinc/88/04/72/555880472.db2.gz CPOFDMVTEHBYSN-UHFFFAOYSA-N 1 0 455.624 3.308 40 0 JGABRO COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CC[NH+](C3CCCC3)CC2)c(OC)c1 ZINC000022929192 555981252 /nfs/dbraw/zinc/98/12/52/555981252.db2.gz HEVWPDBKRMBOHB-RUZDIDTESA-N 1 0 462.598 3.388 40 0 JGABRO COc1ccc(Cn2nnnc2[C@@H](c2ccc(OC)c(OC)c2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000022929547 555982080 /nfs/dbraw/zinc/98/20/80/555982080.db2.gz MTZOASFSDVEFRI-AREMUKBSSA-N 1 0 492.624 3.397 40 0 JGABRO CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(F)cc21 ZINC000016021983 556114388 /nfs/dbraw/zinc/11/43/88/556114388.db2.gz ZZNVCFPYHQHOGD-IZVOXBDFSA-N 1 0 460.509 3.069 40 0 JGABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000024389515 556130592 /nfs/dbraw/zinc/13/05/92/556130592.db2.gz DINMUPVATHEYDS-QFIPXVFZSA-N 1 0 462.015 3.405 40 0 JGABRO O=C(NCC[NH+]1CCCCC1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 ZINC000026109346 556241826 /nfs/dbraw/zinc/24/18/26/556241826.db2.gz RPZYXTXKVYCOHX-UHFFFAOYSA-N 1 0 462.443 3.137 40 0 JGABRO O=C(NCC[NH+]1CCCCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 ZINC000026109855 556242266 /nfs/dbraw/zinc/24/22/66/556242266.db2.gz OFCGERZVKQGUSH-INIZCTEOSA-N 1 0 462.443 3.137 40 0 JGABRO O=C(NCC[NH+]1CCCCC1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 ZINC000026110807 556242884 /nfs/dbraw/zinc/24/28/84/556242884.db2.gz ZZJVAMCCAMFCLK-INIZCTEOSA-N 1 0 462.443 3.137 40 0 JGABRO [NH3+]C[C@@H](O)c1cc(I)c(Oc2ccc(O)cc2)c(I)c1 ZINC000017222994 556242899 /nfs/dbraw/zinc/24/28/99/556242899.db2.gz QIFZMQVMPGNKDL-CYBMUJFWSA-N 1 0 497.070 3.386 40 0 JGABRO O=C(NCC[NH+]1CCCCCC1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 ZINC000026113859 556244799 /nfs/dbraw/zinc/24/47/99/556244799.db2.gz NZVYCZYLDSUDGA-JOCHJYFZSA-N 1 0 478.014 3.289 40 0 JGABRO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000013064480 556261824 /nfs/dbraw/zinc/26/18/24/556261824.db2.gz ZHSDPDWYPNCZTA-OAQYLSRUSA-N 1 0 482.585 3.218 40 0 JGABRO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013064538 556262318 /nfs/dbraw/zinc/26/23/18/556262318.db2.gz GGRVCULYDOHQMT-OAQYLSRUSA-N 1 0 484.601 3.464 40 0 JGABRO CCC[NH+]1CCN([C@@H](c2nnnn2C(C)(C)CC)c2cc3cc(OCC)ccc3[nH]c2=O)CC1 ZINC000019503433 556350416 /nfs/dbraw/zinc/35/04/16/556350416.db2.gz FCRGHQZZXXUGIJ-JOCHJYFZSA-N 1 0 467.618 3.175 40 0 JGABRO CC1=C[C@@H](CNS(=O)(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCC[NH+](C)C ZINC000030880277 556386434 /nfs/dbraw/zinc/38/64/34/556386434.db2.gz YCOJXYVBGLIIIU-IPJJNNNSSA-N 1 0 453.624 3.027 40 0 biogenic,in-vitro JGABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000032462785 556436005 /nfs/dbraw/zinc/43/60/05/556436005.db2.gz NSSZGLXTKMQNFY-UHFFFAOYSA-N 1 0 459.587 3.139 40 0 JGABRO COc1cccc(C[NH2+][C@@H]2CCC[C@@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)c1 ZINC000096113504 560061339 /nfs/dbraw/zinc/06/13/39/560061339.db2.gz XDZOGGDKQMEWNP-DENIHFKCSA-N 1 0 459.537 3.397 40 0 biogenic,in-vitro JGABRO C[N@@H+]1[C@@H]2CCN(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)Nc1ccccc1 ZINC000035442477 560079842 /nfs/dbraw/zinc/07/98/42/560079842.db2.gz RPUNISRVZKMISA-XJUOHMSHSA-N 1 0 474.527 3.497 40 0 biogenic,in-vitro JGABRO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H]([NH2+]Cc3ccc(OC(F)(F)F)cc3)CN21)Nc1ccccc1 ZINC000035442292 560080050 /nfs/dbraw/zinc/08/00/50/560080050.db2.gz CZNNUKWIFDXEFE-ZVDOUQERSA-N 1 0 476.499 3.035 40 0 biogenic,in-vitro JGABRO CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CC[NH+](C)CC2)cc1Cl ZINC000059294515 569602637 /nfs/dbraw/zinc/60/26/37/569602637.db2.gz GDOACOICHZOIBA-UHFFFAOYSA-N 1 0 491.013 3.404 40 0 JGABRO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000034697594 569647471 /nfs/dbraw/zinc/64/74/71/569647471.db2.gz PNNVVBHWTLDTAA-FZONSQQESA-N 1 0 455.436 3.445 40 0 JGABRO CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2c1cccc2C ZINC000035365906 569682624 /nfs/dbraw/zinc/68/26/24/569682624.db2.gz XMLKRHTXDCOGTH-CDXZGBRJSA-N 1 0 456.546 3.238 40 0 JGABRO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035840407 569713720 /nfs/dbraw/zinc/71/37/20/569713720.db2.gz VLBXGJZRXFCWFI-FZONSQQESA-N 1 0 455.436 3.445 40 0 JGABRO COc1cccc(NC(=O)c2ccc3nnc([C@H]4C[N@H+](Cc5ccccc5)CCN4C)n3c2)c1 ZINC000096156641 569736938 /nfs/dbraw/zinc/73/69/38/569736938.db2.gz LVTYFEDWGQWBPT-HSZRJFAPSA-N 1 0 456.550 3.479 40 0 JGABRO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(C[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000038755860 569807172 /nfs/dbraw/zinc/80/71/72/569807172.db2.gz XFPWKSVTAWQHPB-LJQANCHMSA-N 1 0 487.622 3.200 40 0 JGABRO CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1cccc(C[NH+]3CCCC3)c1)O2 ZINC000038831926 569808762 /nfs/dbraw/zinc/80/87/62/569808762.db2.gz ILERPIWBJGQEOD-DEOSSOPVSA-N 1 0 485.650 3.423 40 0 JGABRO COc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1C(=O)N1CCCCC1 ZINC000044871936 569839660 /nfs/dbraw/zinc/83/96/60/569839660.db2.gz GFAQYHYFHWBSHU-UHFFFAOYSA-N 1 0 471.623 3.396 40 0 JGABRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)C1 ZINC000216342282 569878444 /nfs/dbraw/zinc/87/84/44/569878444.db2.gz JUCZBSPNMAUUEI-KDURUIRLSA-N 1 0 470.079 3.366 40 0 JGABRO CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000219579604 569883571 /nfs/dbraw/zinc/88/35/71/569883571.db2.gz XGZZHZMWIXFATA-DXJJFHJZSA-N 1 0 476.573 3.090 40 0 in-vitro JGABRO CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(C[NH+]3CCCCCC3)cc2)cc1 ZINC000224251262 569938151 /nfs/dbraw/zinc/93/81/51/569938151.db2.gz NYQIQDSRDDVQOI-UHFFFAOYSA-N 1 0 459.612 3.122 40 0 JGABRO Cc1ccccc1C[NH+]1CCC(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000224325903 569940661 /nfs/dbraw/zinc/94/06/61/569940661.db2.gz VNFWBARNKKRNFM-UHFFFAOYSA-N 1 0 485.650 3.187 40 0 JGABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000224506723 569946594 /nfs/dbraw/zinc/94/65/94/569946594.db2.gz DINMUPVATHEYDS-JOCHJYFZSA-N 1 0 462.015 3.405 40 0 JGABRO CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000224539358 569947710 /nfs/dbraw/zinc/94/77/10/569947710.db2.gz YSDVTZHJHHSUKL-UHFFFAOYSA-N 1 0 461.653 3.331 40 0 JGABRO 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CCn1c2ccc(NC(=O)CN3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)cc2oc1=O ZINC000257244312 570121351 /nfs/dbraw/zinc/12/13/51/570121351.db2.gz IKTLIHXKYNCIIS-IBGZPJMESA-N 1 0 460.534 3.292 40 0 JGABRO CC1(C)CC2(CN1S(C)(=O)=O)CCN(CC(=O)Nc1ccc(Oc3cccnc3)cc1)CC2 ZINC000257246624 570122017 /nfs/dbraw/zinc/12/20/17/570122017.db2.gz IUZCTHKHCNXWOC-UHFFFAOYSA-N 1 0 472.611 3.339 40 0 JGABRO COc1ccc(CCN2C(=O)CCc3c(C)nc([C@@H]4CCCN(C5CC[NH2+]CC5)C4)nc32)cc1 ZINC000257257577 570125562 /nfs/dbraw/zinc/12/55/62/570125562.db2.gz KQFQXPVAAWTZGD-OAQYLSRUSA-N 1 0 463.626 3.247 40 0 JGABRO CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)C[N@H+](CCCc3ccccc3)CCO2)CC1 ZINC000257260056 570126463 /nfs/dbraw/zinc/12/64/63/570126463.db2.gz LBDUYJWMNNSMPP-HHHXNRCGSA-N 1 0 469.601 3.072 40 0 JGABRO CC(=O)Nc1ccc(NC(=O)CN2C[C@@H](c3ccccc3)[C@]3(C2)CCCC(=O)N3)c(Cl)c1 ZINC000257272253 570130370 /nfs/dbraw/zinc/13/03/70/570130370.db2.gz NBQPFOSWYJTHMX-YADARESESA-N 1 0 454.958 3.375 40 0 JGABRO C[NH+](C)[C@@H]1C[C@@H](C(N)=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)[C@H]1c1ccccc1 ZINC000257278453 570132116 /nfs/dbraw/zinc/13/21/16/570132116.db2.gz OCISWHUUIHUISX-DXBVXKBHSA-N 1 0 456.590 3.123 40 0 JGABRO COc1cccc(O[C@H]2CC[N@H+](Cc3cc(C(C)(C)C)ccc3OCC(N)=O)CC[C@@H]2O)c1 ZINC000257286681 570134607 /nfs/dbraw/zinc/13/46/07/570134607.db2.gz PMOBFCXCZLRWDB-UPVQGACJSA-N 1 0 456.583 3.261 40 0 JGABRO C[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CC[C@@H]2O[C@@H]3c4cc(Cl)ccc4OC(C)(C)[C@H]3C[C@@H]2C1 ZINC000257294074 570136610 /nfs/dbraw/zinc/13/66/10/570136610.db2.gz QSHNXGPCUZWCQF-QHUJBJJYSA-N 1 0 476.017 3.144 40 0 JGABRO CC(=O)N1CCCCC[C@H]2[C@@H]1[C@H](c1ccccc1)C[N@@H+]2CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000257297002 570137567 /nfs/dbraw/zinc/13/75/67/570137567.db2.gz RFJDMYNVJBGLQV-OPHFCASCSA-N 1 0 461.566 3.054 40 0 JGABRO CC(C)[C@@H]([NH3+])C(=O)N1CCC2(CC1)CO[C@@]1(C)CC[C@H]3OC(C)(C)[C@H](O)CC[C@]3(C)O[C@@H]1C2 ZINC000257302703 570139238 /nfs/dbraw/zinc/13/92/38/570139238.db2.gz SDYOKMQJBKDBTG-BOUDZANMSA-N 1 0 466.663 3.014 40 0 JGABRO COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H]([NH3+])Cc4ccc(O)cc4)CC[C@@H]3O[C@H]21 ZINC000257302820 570139248 /nfs/dbraw/zinc/13/92/48/570139248.db2.gz SEPYJOYDCJGRII-GPXJYUFESA-N 1 0 466.578 3.437 40 0 JGABRO CC(C)(C)C1CC[NH+]([C@@H]2[C@@H](O)[C@H](Oc3ccccc3F)C[C@H]2NC(=O)c2ccnnc2)CC1 ZINC000257304001 570139623 /nfs/dbraw/zinc/13/96/23/570139623.db2.gz SJRDFKHIIVFZME-LGKPFJOYSA-N 1 0 456.562 3.053 40 0 JGABRO CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1ccccc1Cn1ccnc1C)C2 ZINC000257321436 570144746 /nfs/dbraw/zinc/14/47/46/570144746.db2.gz WBROVXVAFHBHIE-GTNKKZTPSA-N 1 0 471.605 3.264 40 0 JGABRO O=C(C[NH+]1CCC([C@@H]2CCCCN2C(=O)CCn2ncc3ccccc32)CC1)N1CCCC1 ZINC000257332757 570148405 /nfs/dbraw/zinc/14/84/05/570148405.db2.gz XYNJJZVSAWTZTC-QHCPKHFHSA-N 1 0 451.615 3.142 40 0 JGABRO O=C1CCCN1CCCOc1cccc(C[N@H+]2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)c1 ZINC000257341714 570150779 /nfs/dbraw/zinc/15/07/79/570150779.db2.gz ZLOPPVSCMBVYCB-AHWVRZQESA-N 1 0 489.012 3.108 40 0 JGABRO CN(C[C@]1(O)CCCN(c2ccnc3ccncc32)C1)C(=O)COc1ccc(C[NH+]2CCCC2)cc1 ZINC000257344077 570151537 /nfs/dbraw/zinc/15/15/37/570151537.db2.gz ZVSFLJAMZUJPIJ-MUUNZHRXSA-N 1 0 489.620 3.094 40 0 JGABRO Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 ZINC000260830806 570159527 /nfs/dbraw/zinc/15/95/27/570159527.db2.gz SEZYFYHCTNPHSI-QHCPKHFHSA-N 1 0 455.624 3.049 40 0 JGABRO COc1ccc(N([C@H](C)C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(C)(=O)=O)cc1OC ZINC000260886171 570161540 /nfs/dbraw/zinc/16/15/40/570161540.db2.gz GFUFOPWNBQEDCR-LJQANCHMSA-N 1 0 489.638 3.161 40 0 JGABRO COc1ccc(N([C@H](C)C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)cc1 ZINC000260888181 570161671 /nfs/dbraw/zinc/16/16/71/570161671.db2.gz JJMJQYJHBMPDDF-LJQANCHMSA-N 1 0 459.612 3.152 40 0 JGABRO COc1cccc(N([C@H](C)C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(C)(=O)=O)c1 ZINC000260890596 570161926 /nfs/dbraw/zinc/16/19/26/570161926.db2.gz PRDRRXLXRMMXPZ-LJQANCHMSA-N 1 0 459.612 3.152 40 0 JGABRO COc1cccc(N([C@H](C)C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)c1 ZINC000260892719 570162049 /nfs/dbraw/zinc/16/20/49/570162049.db2.gz DYSJGKJAVHHROT-LJQANCHMSA-N 1 0 459.612 3.152 40 0 JGABRO COc1ccc(C)cc1N([C@H](C)C(=O)NCc1ccccc1C[NH+]1CCCC1)S(C)(=O)=O ZINC000260892723 570162058 /nfs/dbraw/zinc/16/20/58/570162058.db2.gz FCJUZCHEXABICO-LJQANCHMSA-N 1 0 459.612 3.070 40 0 JGABRO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc(C[NH+]4CCCC4)c3)C2)cc1 ZINC000260892516 570162096 /nfs/dbraw/zinc/16/20/96/570162096.db2.gz ZIBNDHVPBDOKJO-QHCPKHFHSA-N 1 0 455.624 3.308 40 0 JGABRO COc1ccc(N([C@H](C)C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)cc1OC ZINC000260894947 570162289 /nfs/dbraw/zinc/16/22/89/570162289.db2.gz GTSDQQLPUBIYMJ-LJQANCHMSA-N 1 0 489.638 3.161 40 0 JGABRO C[NH+](C)CCCNc1nc(Nc2ccc(I)cc2F)cc(-c2cccnc2)n1 ZINC000328984881 570180698 /nfs/dbraw/zinc/18/06/98/570180698.db2.gz HPWLTMGLDWEMCZ-UHFFFAOYSA-N 1 0 492.340 3.233 40 0 JGABRO C[NH+](C)CCNc1nc(Nc2ccc3c(c2)OCO3)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329006270 570181325 /nfs/dbraw/zinc/18/13/25/570181325.db2.gz LBTXEEZADUHNBF-UHFFFAOYSA-N 1 0 461.444 3.332 40 0 JGABRO C[NH+](C)CCCNc1nc(Nc2ccc(I)cc2F)cc(-c2ccccn2)n1 ZINC000329018848 570181906 /nfs/dbraw/zinc/18/19/06/570181906.db2.gz NSYYFGRWXXVUOJ-UHFFFAOYSA-N 1 0 492.340 3.233 40 0 JGABRO C[NH+](C)CCCNc1nc(Nc2ccc(I)cc2F)cc(C2CC2)n1 ZINC000329032276 570182470 /nfs/dbraw/zinc/18/24/70/570182470.db2.gz QOKFHDVMOVCMIP-UHFFFAOYSA-N 1 0 455.319 3.049 40 0 JGABRO C[NH+](C)CCCNc1nc(Nc2ccc(I)cc2F)cc(C(F)(F)F)n1 ZINC000329032836 570182518 /nfs/dbraw/zinc/18/25/18/570182518.db2.gz QQFNRRCUCLOFRL-UHFFFAOYSA-N 1 0 483.251 3.190 40 0 JGABRO C[NH+](C)CCCNc1nc(Nc2ccccc2I)cc(-c2ccccn2)n1 ZINC000329048434 570183053 /nfs/dbraw/zinc/18/30/53/570183053.db2.gz UKEKRDPCCUAXGG-UHFFFAOYSA-N 1 0 474.350 3.094 40 0 JGABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(C(C)C)cc2)c1 ZINC000408571460 570204755 /nfs/dbraw/zinc/20/47/55/570204755.db2.gz BUQGMYORDDSZGD-UHFFFAOYSA-N 1 0 454.596 3.475 40 0 JGABRO CCCc1n(C)c2ccccc2[n+]1C[C@H](O)COc1ccc(I)cc1 ZINC000000889946 193950467 /nfs/dbraw/zinc/95/04/67/193950467.db2.gz FLSRBCBKUANLCP-INIZCTEOSA-N 1 0 451.328 3.463 40 0 JGABRO CNC(=O)N1CN(c2ccccc2)C2(CC[NH+](CCCC3(c4ccc(F)cc4)OCCO3)CC2)C1=O ZINC000001641844 194130243 /nfs/dbraw/zinc/13/02/43/194130243.db2.gz IKTIXEYBQJAPFM-UHFFFAOYSA-N 1 0 496.583 3.286 40 0 JGABRO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(I)cc3)cc2)CC1 ZINC000008898239 194490562 /nfs/dbraw/zinc/49/05/62/194490562.db2.gz NFXQFIUDWZWUCK-UHFFFAOYSA-N 1 0 480.375 3.170 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=[NH+][C@@H]1c1ccccc1 ZINC000020636900 195191719 /nfs/dbraw/zinc/19/17/19/195191719.db2.gz JEWROYZIFQSRGT-VQTJNVASSA-N 1 0 474.483 3.234 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@H]1c1ccc(Cl)cc1 ZINC000020637182 195192068 /nfs/dbraw/zinc/19/20/68/195192068.db2.gz GAYMZQKKPQWAQW-PMACEKPBSA-N 1 0 458.921 3.008 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@H]1c1ccc(Cl)cc1 ZINC000020637116 195192210 /nfs/dbraw/zinc/19/22/10/195192210.db2.gz JQXGLQSUCRRGSF-UXHICEINSA-N 1 0 458.921 3.008 40 0 JGABRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@@H]1c1cccc(Br)c1 ZINC000020675000 195199838 /nfs/dbraw/zinc/19/98/38/195199838.db2.gz PFGGTRDLMFLXFL-RBUKOAKNSA-N 1 0 456.340 3.214 40 0 JGABRO C[NH+](C)C1CCN(C(=O)c2cn(-c3nc(CNc4ccc(F)cc4)c4ccccn43)cn2)CC1 ZINC000096267085 130003871 /nfs/dbraw/zinc/00/38/71/130003871.db2.gz HAXDPVYQRDRREX-UHFFFAOYSA-N 1 0 461.545 3.437 40 0 JGABRO CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Br)c1OCC ZINC000016688370 520717555 /nfs/dbraw/zinc/71/75/55/520717555.db2.gz BEPZSWJJXYAILU-UHFFFAOYSA-N 1 0 457.390 3.226 40 0 JGABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)NCCc3ccccc3)cc2c1 ZINC000006196615 521282774 /nfs/dbraw/zinc/28/27/74/521282774.db2.gz AEWVMRXQSZUXDS-UHFFFAOYSA-N 1 0 452.624 3.408 40 0 JGABRO CC[C@@H](C)[NH+](CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1)[C@H](C)CC ZINC000013561512 522090235 /nfs/dbraw/zinc/09/02/35/522090235.db2.gz SCEMPILNCKZZCG-IAGOWNOFSA-N 1 0 475.037 3.446 40 0 JGABRO COc1cc2cc(CN(Cc3cccs3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2cc1OC ZINC000006198551 523058306 /nfs/dbraw/zinc/05/83/06/523058306.db2.gz IBHWUXHMWFAQIX-UHFFFAOYSA-N 1 0 474.652 3.435 40 0 JGABRO COc1ccccc1NC(=S)N(CCC[NH+](C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000006135722 524631838 /nfs/dbraw/zinc/63/18/38/524631838.db2.gz ILBHJPGMQLFNNI-UHFFFAOYSA-N 1 0 482.606 3.459 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1cccc(Cl)c1 ZINC000044873745 525149372 /nfs/dbraw/zinc/14/93/72/525149372.db2.gz WUBQZDLSMPIISN-UHFFFAOYSA-N 1 0 450.004 3.408 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(F)c(Cl)c1 ZINC000044871540 525149414 /nfs/dbraw/zinc/14/94/14/525149414.db2.gz XJPAGYMZVZKGPT-UHFFFAOYSA-N 1 0 453.967 3.157 40 0 JGABRO [NH3+]C[C@H](O)c1cc(I)c(Oc2ccc(O)cc2)c(I)c1 ZINC000005854606 527229241 /nfs/dbraw/zinc/22/92/41/527229241.db2.gz QIFZMQVMPGNKDL-ZDUSSCGKSA-N 1 0 497.070 3.386 40 0 JGABRO Cc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 ZINC000000891522 553829204 /nfs/dbraw/zinc/82/92/04/553829204.db2.gz NDBJTNLCLOZNOQ-UHFFFAOYSA-N 1 0 452.580 3.368 40 0 JGABRO CCC[NH+]1CCN([C@H](c2nnnn2Cc2ccccc2)c2cc3cc(OCC)ccc3[nH]c2=O)CC1 ZINC000000911739 553841576 /nfs/dbraw/zinc/84/15/76/553841576.db2.gz CXICHSIMUYVIPT-VWLOTQADSA-N 1 0 487.608 3.079 40 0 JGABRO C[NH+](C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCc1ccccc1 ZINC000006198467 554519752 /nfs/dbraw/zinc/51/97/52/554519752.db2.gz FELPIKMQERLJIT-UHFFFAOYSA-N 1 0 466.607 3.128 40 0 JGABRO COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1 ZINC000006198543 554519770 /nfs/dbraw/zinc/51/97/70/554519770.db2.gz UYHGNUMNULQOPT-UHFFFAOYSA-N 1 0 482.606 3.094 40 0 JGABRO Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCC[NH+](C)C ZINC000006444182 554538264 /nfs/dbraw/zinc/53/82/64/554538264.db2.gz HOSMCGTWDYWHEW-UHFFFAOYSA-N 1 0 494.661 3.479 40 0 JGABRO [NH2+]=C(Nc1cccc(Cl)c1)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[nH]1 ZINC000009287043 555060480 /nfs/dbraw/zinc/06/04/80/555060480.db2.gz XMMGOWYJEDMODQ-UHFFFAOYSA-N 1 0 453.919 3.150 40 0 JGABRO [NH2+]=C(Nc1ccc(Cl)cc1)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[nH]1 ZINC000009287024 555060501 /nfs/dbraw/zinc/06/05/01/555060501.db2.gz GJZPICYLGUPLMS-UHFFFAOYSA-N 1 0 453.919 3.150 40 0 JGABRO CC(C)[C@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498804 555424647 /nfs/dbraw/zinc/42/46/47/555424647.db2.gz WKCBGESCPVLTRQ-XMMPIXPASA-N 1 0 496.612 3.373 40 0 JGABRO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013501216 555448639 /nfs/dbraw/zinc/44/86/39/555448639.db2.gz BFSADXPNZYHZDV-HXUWFJFHSA-N 1 0 496.568 3.092 40 0 JGABRO COc1ccc(N(CC(=O)NCCC[NH+]2CCC(C)CC2)S(=O)(=O)c2ccccc2)cc1OC ZINC000013613501 555535375 /nfs/dbraw/zinc/53/53/75/555535375.db2.gz AYXLLCUEXXPOSG-UHFFFAOYSA-N 1 0 489.638 3.137 40 0 JGABRO CCOc1ccc(N(CC(=O)NCCC[NH+](C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000013646685 555551184 /nfs/dbraw/zinc/55/11/84/555551184.db2.gz YXMVLPXNMPNDMZ-UHFFFAOYSA-N 1 0 453.992 3.002 40 0 JGABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCC2)c2ccccc2Cl)cc1 ZINC000013648279 555552561 /nfs/dbraw/zinc/55/25/61/555552561.db2.gz HWWLLANLPXREDL-UHFFFAOYSA-N 1 0 450.004 3.446 40 0 JGABRO CCOc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCC2)c2ccc(F)cc2)cc1 ZINC000013671396 555562918 /nfs/dbraw/zinc/56/29/18/555562918.db2.gz HTIQDLIRPIOUAX-UHFFFAOYSA-N 1 0 477.602 3.412 40 0 JGABRO COc1ccccc1N(CC(=O)NCCC[NH+]1CCCCCC1)S(=O)(=O)c1ccccc1 ZINC000010111141 555622161 /nfs/dbraw/zinc/62/21/61/555622161.db2.gz YVRARHITZGCXEF-UHFFFAOYSA-N 1 0 459.612 3.273 40 0 JGABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCC2)c2cc(C)cc(C)c2)cc1OC ZINC000010450090 555716687 /nfs/dbraw/zinc/71/66/87/555716687.db2.gz WXUBGFPMHRVCQU-UHFFFAOYSA-N 1 0 489.638 3.118 40 0 JGABRO COc1ccc(S(=O)(=O)NCCC[NH+]2CCC(C)CC2)cc1C(=O)N1CCCCCC1 ZINC000010540903 555724320 /nfs/dbraw/zinc/72/43/20/555724320.db2.gz ALMWVEHMMILNMK-UHFFFAOYSA-N 1 0 451.633 3.112 40 0 JGABRO COc1ccc(S(=O)(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)cc1C(=O)N1CCCCCC1 ZINC000010544090 555726119 /nfs/dbraw/zinc/72/61/19/555726119.db2.gz GRMOVICAMAOBSD-WOJBJXKFSA-N 1 0 465.660 3.358 40 0 JGABRO COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C[NH2+]CCSc3nnnn3-c3ccccc3)o2)c1 ZINC000022108631 555875566 /nfs/dbraw/zinc/87/55/66/555875566.db2.gz OBOKBSYVSHUGHX-UHFFFAOYSA-N 1 0 493.545 3.377 40 0 JGABRO C[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000015306531 555895326 /nfs/dbraw/zinc/89/53/26/555895326.db2.gz TVYBJYJBYWOVPY-NMYXQDNZSA-N 1 0 451.526 3.222 40 0 JGABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(COc2ccccc2)on1)NCc1ccc2c(c1)OCO2 ZINC000015673610 555932862 /nfs/dbraw/zinc/93/28/62/555932862.db2.gz UHKQALQXROCWTI-PMACEKPBSA-N 1 0 463.534 3.457 40 0 biogenic,in-vitro JGABRO CC(C)[C@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 ZINC000015987297 556101456 /nfs/dbraw/zinc/10/14/56/556101456.db2.gz FKVIXTHPPDJASZ-AYMMHLMVSA-N 1 0 454.324 3.030 40 0 JGABRO O=C(NCC[NH+]1CCCCC1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 ZINC000026109847 556242271 /nfs/dbraw/zinc/24/22/71/556242271.db2.gz OFCGERZVKQGUSH-MRXNPFEDSA-N 1 0 462.443 3.137 40 0 JGABRO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)CC2)cc1 ZINC000032462829 556435950 /nfs/dbraw/zinc/43/59/50/556435950.db2.gz MUHIWPUAEQMSMN-UHFFFAOYSA-N 1 0 455.624 3.308 40 0 JGABRO CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@]5(CNc6c5ccc5c6OC=CC(C)(C)O5)C[C@@]41C[N@@H+]2CC[C@@]3(C)O ZINC000056898856 563206305 /nfs/dbraw/zinc/20/63/05/563206305.db2.gz DYVLXWPZFQQUIU-WGNDVSEMSA-N 1 0 479.621 3.270 40 0 in-man JGABRO O=[S@@]1c2ccccc2N(CCCN2CC[NH+](CCO)CC2)c2cc(C(F)(F)F)ccc21 ZINC000033753847 569633735 /nfs/dbraw/zinc/63/37/35/569633735.db2.gz UFPPOFUTIWYLNR-HKBQPEDESA-N 1 0 453.530 3.324 40 0 in-vitro JGABRO COc1cc(N2CC[NH+](C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C ZINC000066066276 569676676 /nfs/dbraw/zinc/67/66/76/569676676.db2.gz DDTPGANIPBKTNU-UHFFFAOYSA-N 1 0 459.554 3.339 40 0 JGABRO CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21 ZINC000035374975 569684428 /nfs/dbraw/zinc/68/44/28/569684428.db2.gz ZZNVCFPYHQHOGD-CSFPKONGSA-N 1 0 460.509 3.069 40 0 JGABRO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035377223 569685054 /nfs/dbraw/zinc/68/50/54/569685054.db2.gz QXJCLJRQEOEYMA-FVJVTNMWSA-N 1 0 480.362 3.497 40 0 JGABRO COc1ccc(C[NH+]2CCC3(CC2)O[C@H](C(=O)NCc2cccc(OC)c2)Cn2ccnc23)cc1 ZINC000096036643 569732227 /nfs/dbraw/zinc/73/22/27/569732227.db2.gz XAECTOFOKXPTMH-DEOSSOPVSA-N 1 0 476.577 3.107 40 0 JGABRO COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CC[NH+](Cc4ccc(C)s4)CC3)O2)cc1 ZINC000096036693 569732265 /nfs/dbraw/zinc/73/22/65/569732265.db2.gz YIQIKQTUCOBFIB-JOCHJYFZSA-N 1 0 466.607 3.468 40 0 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COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)CC2)cc1 ZINC000016507504 525018813 /nfs/dbraw/zinc/01/88/13/525018813.db2.gz HHEDSNVYZIWTKI-UHFFFAOYSA-N 1 0 485.650 3.398 40 0 JGABRO COc1ccc2cc(CN(CC[NH+](C)C)C(=S)NCCc3ccc(OC)c(OC)c3)c(=O)[nH]c2c1 ZINC000006198583 525625701 /nfs/dbraw/zinc/62/57/01/525625701.db2.gz DASKIOAEFAHCKY-UHFFFAOYSA-N 1 0 498.649 3.035 40 0 JGABRO C[C@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000044871610 526076848 /nfs/dbraw/zinc/07/68/48/526076848.db2.gz YKVVQXWVIBDITC-QGZVFWFLSA-N 1 0 450.004 3.407 40 0 JGABRO CCOc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 ZINC000000891531 553829373 /nfs/dbraw/zinc/82/93/73/553829373.db2.gz SNZSGMZWMUFVIW-UHFFFAOYSA-N 1 0 482.606 3.459 40 0 JGABRO COc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 ZINC000000896114 553832593 /nfs/dbraw/zinc/83/25/93/553832593.db2.gz FLEYZMXLQWKEJG-UHFFFAOYSA-N 1 0 470.595 3.315 40 0 JGABRO CC[NH+](CC)CCCNC(=S)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000006193168 554517076 /nfs/dbraw/zinc/51/70/76/554517076.db2.gz HNZWLAGRCFFSJO-NRFANRHFSA-N 1 0 460.644 3.124 40 0 JGABRO COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=S)NCCC[NH+](C)C)cc1 ZINC000006198538 554519754 /nfs/dbraw/zinc/51/97/54/554519754.db2.gz ZLWUFCHZBKRBAG-UHFFFAOYSA-N 1 0 468.623 3.374 40 0 JGABRO C[NH+](C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccccc1 ZINC000006198471 554519799 /nfs/dbraw/zinc/51/97/99/554519799.db2.gz OHUYIXKCVLXTCR-UHFFFAOYSA-N 1 0 452.580 3.085 40 0 JGABRO C[C@@H](NC(=S)N(CC[NH+](C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)c1ccccc1 ZINC000006283205 554526740 /nfs/dbraw/zinc/52/67/40/554526740.db2.gz CSUZQPWEGXIUQR-QGZVFWFLSA-N 1 0 466.607 3.299 40 0 JGABRO COc1ccc(CCNC(=S)N(CC[NH+](C)C)Cc2cc3cc(C)ccc3[nH]c2=O)cc1OC ZINC000006408148 554534269 /nfs/dbraw/zinc/53/42/69/554534269.db2.gz OZYQICKIJGDGKK-UHFFFAOYSA-N 1 0 482.650 3.335 40 0 JGABRO COc1ccc(CCNC(=S)N(CC[NH+](C)C)Cc2cc3cccc(C)c3[nH]c2=O)cc1OC ZINC000006443406 554537643 /nfs/dbraw/zinc/53/76/43/554537643.db2.gz CZNIXYNDLKIARS-UHFFFAOYSA-N 1 0 482.650 3.335 40 0 JGABRO O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009063212 554880720 /nfs/dbraw/zinc/88/07/20/554880720.db2.gz CFUCCOVPWNWCJH-UHFFFAOYSA-N 1 0 478.014 3.212 40 0 JGABRO Cc1ccc2cc(CN(CCCO)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 ZINC000013498571 555422078 /nfs/dbraw/zinc/42/20/78/555422078.db2.gz UJKNBNJQTIGSMD-XMMPIXPASA-N 1 0 460.582 3.453 40 0 JGABRO COCCn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000013498818 555424950 /nfs/dbraw/zinc/42/49/50/555424950.db2.gz GFBSQVXZCUVJEX-XMMPIXPASA-N 1 0 496.612 3.464 40 0 JGABRO CCn1c(SCC[NH+]2CCCC2)nnc1[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 ZINC000013565181 555501308 /nfs/dbraw/zinc/50/13/08/555501308.db2.gz JKUFKAKIVDYHSM-GOSISDBHSA-N 1 0 457.600 3.234 40 0 JGABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+](C)C)c2ccc(Br)cc2)cc1 ZINC000013632864 555542774 /nfs/dbraw/zinc/54/27/74/555542774.db2.gz FDNDPOJSRASWNA-UHFFFAOYSA-N 1 0 468.417 3.021 40 0 JGABRO Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCC[NH+]3CCCCCC3)Oc3ccccc32)cc1 ZINC000013670574 555561292 /nfs/dbraw/zinc/56/12/92/555561292.db2.gz FSSAUGXBKJMAKZ-DEOSSOPVSA-N 1 0 471.623 3.334 40 0 JGABRO C[NH+](C)CCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 ZINC000013673341 555564875 /nfs/dbraw/zinc/56/48/75/555564875.db2.gz KWJLNXVXVKONJG-UHFFFAOYSA-N 1 0 463.909 3.232 40 0 JGABRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)C1 ZINC000020106641 555640281 /nfs/dbraw/zinc/64/02/81/555640281.db2.gz PUMAVXZZBNJELP-OALUTQOASA-N 1 0 470.079 3.366 40 0 JGABRO CN(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000010281404 555672548 /nfs/dbraw/zinc/67/25/48/555672548.db2.gz FANKVUBAMAONFE-UHFFFAOYSA-N 1 0 450.004 3.263 40 0 JGABRO Cc1c(Cl)cccc1N(CC(=O)NCCC[NH+]1CCCC1)S(=O)(=O)c1ccccc1 ZINC000010450041 555716430 /nfs/dbraw/zinc/71/64/30/555716430.db2.gz GXLINBCAQSZGTC-UHFFFAOYSA-N 1 0 450.004 3.446 40 0 JGABRO COc1ccc(S(=O)(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)cc1C(=O)N1CCC(C)CC1 ZINC000010544094 555725991 /nfs/dbraw/zinc/72/59/91/555725991.db2.gz BZUKFSHQRDXGQL-WOJBJXKFSA-N 1 0 465.660 3.214 40 0 JGABRO CC(C)CCn1c2nnc(CCC(=O)N3CC[NH+](C4CCCCC4)CC3)n2c2ccccc2c1=O ZINC000020378328 555787491 /nfs/dbraw/zinc/78/74/91/555787491.db2.gz ZLVXBCJPQQKMJE-UHFFFAOYSA-N 1 0 478.641 3.500 40 0 JGABRO Cc1cccc(Cn2c(N3CC[NH+](Cc4cccc5ccccc54)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000020572012 555823547 /nfs/dbraw/zinc/82/35/47/555823547.db2.gz DGINKKHTKOODNT-UHFFFAOYSA-N 1 0 494.599 3.255 40 0 JGABRO COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CC[N@@H+]5CCC[C@@H]5C4)cc3N2)cc1OC ZINC000020601924 555842468 /nfs/dbraw/zinc/84/24/68/555842468.db2.gz XPRVNINOZFUJAL-QINHECLXSA-N 1 0 479.503 3.481 40 0 JGABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000015140256 555880476 /nfs/dbraw/zinc/88/04/76/555880476.db2.gz MIQJTVIPWHONQN-NRFANRHFSA-N 1 0 459.587 3.139 40 0 JGABRO C[NH+]1CCN(CCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 ZINC000022829947 555956141 /nfs/dbraw/zinc/95/61/41/555956141.db2.gz IARABFNLTPYVJD-RUZDIDTESA-N 1 0 487.069 3.482 40 0 JGABRO C[N@@H+]1[C@@H]2CCN(Cc3cccc(Cl)c3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCc2ccccc21 ZINC000022922742 555975713 /nfs/dbraw/zinc/97/57/13/555975713.db2.gz LUHBAAITOQZPCA-PWWKTKHKSA-N 1 0 467.013 3.083 40 0 biogenic,in-vitro JGABRO CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(CCCC[NH+]1CCN(Cc3ccc4c(c3)OCO4)CC1)C2=O ZINC000019367149 556346132 /nfs/dbraw/zinc/34/61/32/556346132.db2.gz BEIAENSLZTZUMP-IBVKSMDESA-N 1 0 455.599 3.124 40 0 JGABRO COC(=O)C1=C(O)NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1ccccc1 ZINC000019818025 556384819 /nfs/dbraw/zinc/38/48/19/556384819.db2.gz KNLLJRMVAQWKLZ-RPBOFIJWSA-N 1 0 482.584 3.410 40 0 JGABRO COC(=O)C1=C(O)NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1ccccc1 ZINC000019818023 556384898 /nfs/dbraw/zinc/38/48/98/556384898.db2.gz KNLLJRMVAQWKLZ-LOSJGSFVSA-N 1 0 482.584 3.410 40 0 JGABRO COc1ccc(C[NH2+][C@@H]2CCC[C@@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)cc1 ZINC000096113508 560061316 /nfs/dbraw/zinc/06/13/16/560061316.db2.gz UXHGZUIDXWIABW-DENIHFKCSA-N 1 0 459.537 3.397 40 0 biogenic,in-vitro JGABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1 ZINC000057315763 569597270 /nfs/dbraw/zinc/59/72/70/569597270.db2.gz LJAAMMZDDCIVBN-UHFFFAOYSA-N 1 0 491.411 3.114 40 0 JGABRO COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@@H]([C@@H](C)O)[NH2+][C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000035828160 569712746 /nfs/dbraw/zinc/71/27/46/569712746.db2.gz ZXKMVIOQPIHHBP-XKZLZBQESA-N 1 0 450.322 3.147 40 0 JGABRO CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)N4CCC([NH+](C)C)CC4)cc32)n1 ZINC000096156395 569736815 /nfs/dbraw/zinc/73/68/15/569736815.db2.gz NURQWNMFABLOCA-JOCHJYFZSA-N 1 0 487.608 3.213 40 0 JGABRO CC(C)N1CC[N@H+](CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)NCc3cccc(F)c3)cn21 ZINC000096156801 569737048 /nfs/dbraw/zinc/73/70/48/569737048.db2.gz DUDBMAHHYHDWQR-JOCHJYFZSA-N 1 0 450.562 3.276 40 0 JGABRO CC(C)N1CC[N@H+](CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)NCCc3cccs3)cn21 ZINC000096156805 569737062 /nfs/dbraw/zinc/73/70/62/569737062.db2.gz PKMXSTQEKVUTHI-OAQYLSRUSA-N 1 0 452.628 3.240 40 0 JGABRO C[C@@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000044871873 569839650 /nfs/dbraw/zinc/83/96/50/569839650.db2.gz CEARCBBEHQVOSH-KRWDZBQOSA-N 1 0 450.004 3.407 40 0 JGABRO COc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1C(=O)N1CCCC1 ZINC000044874457 569839691 /nfs/dbraw/zinc/83/96/91/569839691.db2.gz GPDBDXUNWATWMA-UHFFFAOYSA-N 1 0 471.623 3.396 40 0 JGABRO C[C@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000044871878 569839698 /nfs/dbraw/zinc/83/96/98/569839698.db2.gz CEARCBBEHQVOSH-QGZVFWFLSA-N 1 0 450.004 3.407 40 0 JGABRO COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1N1CC[NH+](C)CC1 ZINC000108994084 569860265 /nfs/dbraw/zinc/86/02/65/569860265.db2.gz SHTDIQKIPYMVNA-UHFFFAOYSA-N 1 0 463.401 3.336 40 0 JGABRO O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000113741875 569861998 /nfs/dbraw/zinc/86/19/98/569861998.db2.gz AGPIHNZOZNKRGT-CYBMUJFWSA-N 1 0 455.914 3.339 40 0 in-vitro JGABRO O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000224326751 569940743 /nfs/dbraw/zinc/94/07/43/569940743.db2.gz XXVFNCLPRFWPAP-UHFFFAOYSA-N 1 0 489.613 3.017 40 0 JGABRO O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000224326833 569940746 /nfs/dbraw/zinc/94/07/46/569940746.db2.gz BDPKCILQUWCYGW-UHFFFAOYSA-N 1 0 489.613 3.017 40 0 JGABRO O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000224383677 569942706 /nfs/dbraw/zinc/94/27/06/569942706.db2.gz ZDRJUTCMEOXFHJ-UHFFFAOYSA-N 1 0 471.623 3.266 40 0 JGABRO CC(C)Oc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(C)(=O)=O)cc1 ZINC000224505116 569946573 /nfs/dbraw/zinc/94/65/73/569946573.db2.gz WHCLMFKUPHCNMM-UHFFFAOYSA-N 1 0 459.612 3.152 40 0 JGABRO COc1cccc(N(CCCC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(C)(=O)=O)c1 ZINC000224512139 569946833 /nfs/dbraw/zinc/94/68/33/569946833.db2.gz IIIFKNGSBCXIJC-UHFFFAOYSA-N 1 0 459.612 3.154 40 0 JGABRO COc1ccccc1N(CCCC(=O)NCc1cccc(C[NH+]2CCCC2)c1)S(C)(=O)=O ZINC000224633024 569951613 /nfs/dbraw/zinc/95/16/13/569951613.db2.gz KOQPMWHIFULIQS-UHFFFAOYSA-N 1 0 459.612 3.154 40 0 JGABRO O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3cccc(C[NH+]4CCCCC4)c3)ccc21 ZINC000224701948 569954170 /nfs/dbraw/zinc/95/41/70/569954170.db2.gz ZGRKENAQWIIYOK-UHFFFAOYSA-N 1 0 453.608 3.450 40 0 JGABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000224703939 569954192 /nfs/dbraw/zinc/95/41/92/569954192.db2.gz CUSSRGILDVVDNH-UHFFFAOYSA-N 1 0 455.624 3.390 40 0 JGABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCC1)c1cccc(C(F)(F)F)c1 ZINC000224765673 569956687 /nfs/dbraw/zinc/95/66/87/569956687.db2.gz JWEHHQTXFLEYPQ-UHFFFAOYSA-N 1 0 469.529 3.384 40 0 JGABRO C[C@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000224772209 569956935 /nfs/dbraw/zinc/95/69/35/569956935.db2.gz WBUWVSZWSKIZPT-QGZVFWFLSA-N 1 0 450.004 3.407 40 0 JGABRO COc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)S(C)(=O)=O ZINC000224814927 569958851 /nfs/dbraw/zinc/95/88/51/569958851.db2.gz ZQVBWMDTTURPRW-UHFFFAOYSA-N 1 0 480.030 3.417 40 0 JGABRO COc1ccc(N([C@@H](C)C(=O)NCc2ccccc2C[NH+]2CCCCC2)S(C)(=O)=O)cc1 ZINC000224815689 569958931 /nfs/dbraw/zinc/95/89/31/569958931.db2.gz SQIHAVMQBQPZOO-IBGZPJMESA-N 1 0 459.612 3.152 40 0 JGABRO O=C1[C@H]2[C@H](C(=O)N1CCCN1CCOCC1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 ZINC000408655814 569997140 /nfs/dbraw/zinc/99/71/40/569997140.db2.gz LRENUQGTGIUTPJ-AGYDLCDTSA-N 1 0 471.384 3.302 40 0 JGABRO C[NH+]1CCC(Oc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2)CC1 ZINC000225540102 570003922 /nfs/dbraw/zinc/00/39/22/570003922.db2.gz DRKNYOPCJKQEJD-GOSISDBHSA-N 1 0 475.586 3.338 40 0 JGABRO COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCC[NH+]2CCCCCC2)cc1OC ZINC000225836478 570024092 /nfs/dbraw/zinc/02/40/92/570024092.db2.gz UADRDGKGOFJYKA-UZYVYHOESA-N 1 0 455.555 3.450 40 0 JGABRO CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](C1CCOCC1)CC2=O ZINC000253396418 570096039 /nfs/dbraw/zinc/09/60/39/570096039.db2.gz DSHRGUWJJZZEMF-IKUOTUDNSA-N 1 0 483.653 3.339 40 0 JGABRO O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CC[N@H+](CC4CCCCC4)C[C@@H]13)O2 ZINC000253406879 570097304 /nfs/dbraw/zinc/09/73/04/570097304.db2.gz VENMFLAUQRDTSW-FIXSFTCYSA-N 1 0 467.610 3.006 40 0 JGABRO COc1ccc(N2C[C@H](C(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@@H]56)[C@H]43)CC2=O)c(OC)c1 ZINC000257199000 570107382 /nfs/dbraw/zinc/10/73/82/570107382.db2.gz OOVZXFXYDUXOGW-GINPAINSSA-N 1 0 479.621 3.478 40 0 JGABRO O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC2(C[C@H](Oc3ccccc3)CO2)CC1 ZINC000257201615 570108126 /nfs/dbraw/zinc/10/81/26/570108126.db2.gz AIICAFJYOYEXCC-VWLOTQADSA-N 1 0 466.578 3.240 40 0 JGABRO CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ncc(Cc4ccc(F)cc4)s3)CCN2C)c1 ZINC000257205727 570109616 /nfs/dbraw/zinc/10/96/16/570109616.db2.gz BAJBSSZTYXETQL-JOCHJYFZSA-N 1 0 481.597 3.160 40 0 JGABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409055845 570111733 /nfs/dbraw/zinc/11/17/33/570111733.db2.gz QHFUZIRKTMCIRV-DQEYMECFSA-O 1 0 457.554 3.086 40 0 JGABRO C[NH+](C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)CCOc3ccccc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O ZINC000257212199 570111785 /nfs/dbraw/zinc/11/17/85/570111785.db2.gz CCIGFBBYNXODAP-LTKOKSNBSA-N 1 0 496.648 3.109 40 0 JGABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2OC)cc1 ZINC000409056747 570112066 /nfs/dbraw/zinc/11/20/66/570112066.db2.gz IDZDBORZXJNAHT-WSBKAMHLSA-O 1 0 464.929 3.373 40 0 JGABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3cccc(OC)c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409057210 570112334 /nfs/dbraw/zinc/11/23/34/570112334.db2.gz JVPDEJLLLHMDFL-WSBKAMHLSA-O 1 0 464.929 3.373 40 0 JGABRO COc1ccc([C@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 ZINC000409057581 570112594 /nfs/dbraw/zinc/11/25/94/570112594.db2.gz KDFLXCBLBNGFAQ-DQEYMECFSA-O 1 0 457.554 3.086 40 0 JGABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409058416 570112953 /nfs/dbraw/zinc/11/29/53/570112953.db2.gz NCNPYSIKKZNFEG-MAANWLFQSA-O 1 0 494.955 3.382 40 0 JGABRO COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409058732 570113012 /nfs/dbraw/zinc/11/30/12/570113012.db2.gz KUFSPQPBHVSXDC-WAUWHALJSA-O 1 0 464.929 3.373 40 0 JGABRO C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)c1cccnn1 ZINC000257217726 570113431 /nfs/dbraw/zinc/11/34/31/570113431.db2.gz DAIUXVPLSYAPSP-LUKWVAJMSA-N 1 0 486.494 3.307 40 0 JGABRO CC(=O)N[C@]12CN(C(=O)c3cccc(Nc4ncccn4)c3)[C@H](c3ccccc3)[C@H]1CC[N@@H+](C)C2 ZINC000257218376 570113583 /nfs/dbraw/zinc/11/35/83/570113583.db2.gz DCXOIDCACBTMGB-FKCDAAJZSA-N 1 0 470.577 3.244 40 0 JGABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000409060017 570113648 /nfs/dbraw/zinc/11/36/48/570113648.db2.gz UNQMJAOTBJYHKV-VNGKGULCSA-O 1 0 464.929 3.373 40 0 JGABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 ZINC000409060586 570113976 /nfs/dbraw/zinc/11/39/76/570113976.db2.gz VAJXHNRZSFOUDJ-UJYVDFKESA-O 1 0 494.955 3.382 40 0 JGABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000409062515 570115047 /nfs/dbraw/zinc/11/50/47/570115047.db2.gz VYTCKFNVKBNKBU-LMOLPZMTSA-O 1 0 464.929 3.373 40 0 JGABRO Cc1cc(C[C@H]2CC[C@@H]3C[N@H+](CC(=O)Nc4ccc(S(=O)(=O)N5CCCCC5)cc4)C[C@H]23)ncn1 ZINC000257223581 570115155 /nfs/dbraw/zinc/11/51/55/570115155.db2.gz DXZHTPALCXGSEY-DNRQZRRGSA-N 1 0 497.665 3.099 40 0 JGABRO Cc1ccc2ncccc2c1NC(=O)CC1CC[NH+](Cc2ccnc(N3CCOCC3)n2)CC1 ZINC000257223758 570115291 /nfs/dbraw/zinc/11/52/91/570115291.db2.gz DYRQBNJHOHOWJG-UHFFFAOYSA-N 1 0 460.582 3.411 40 0 JGABRO CCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)[C@@H]3CCCC[N@@H+]3CCO)CC2)n1 ZINC000257227065 570116145 /nfs/dbraw/zinc/11/61/45/570116145.db2.gz FNMDEALTOHRHJB-FQEVSTJZSA-N 1 0 472.659 3.490 40 0 JGABRO Cc1nc2cc(NC(=O)CN3CC[N@H+](Cc4ccccc4)C[C@H](Cc4cnccn4)C3)ccc2n1C ZINC000257265730 570128240 /nfs/dbraw/zinc/12/82/40/570128240.db2.gz MAAWOBHWPGAXOW-QHCPKHFHSA-N 1 0 483.620 3.287 40 0 JGABRO Cn1cnc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(C(F)(F)F)c3)[C@H](O)[C@H]2[N@H+](C)Cc2ccccc2)c1 ZINC000257277241 570131736 /nfs/dbraw/zinc/13/17/36/570131736.db2.gz NXAFQWMMFHUDKQ-LGKPFJOYSA-N 1 0 488.510 3.250 40 0 JGABRO COc1ccc(Oc2cncc(C3CC[NH+](Cc4ccnc(N5CCOCC5)n4)CC3)n2)cc1 ZINC000257293780 570136677 /nfs/dbraw/zinc/13/66/77/570136677.db2.gz QRDYXEUQTVVPNJ-UHFFFAOYSA-N 1 0 462.554 3.284 40 0 JGABRO Cc1ocnc1C(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257298503 570137926 /nfs/dbraw/zinc/13/79/26/570137926.db2.gz RLZKAKHEGZMIEL-XMMPIXPASA-N 1 0 474.989 3.102 40 0 JGABRO Cn1cncc1C(=O)N[C@@H]1C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@H](O)[C@H]1[N@H+](C)Cc1ccccc1 ZINC000257302662 570139182 /nfs/dbraw/zinc/13/91/82/570139182.db2.gz SDTMRWAUFXBCBY-LGKPFJOYSA-N 1 0 488.510 3.250 40 0 JGABRO CC(=O)N[C@]12CN(CC(=O)Nc3ccc(OC(F)F)cc3)[C@H](c3ccccc3)[C@H]1CC[N@@H+](C)C2 ZINC000257321923 570145077 /nfs/dbraw/zinc/14/50/77/570145077.db2.gz WDWCTIPAHWQFQO-GZGNHOFSSA-N 1 0 472.536 3.110 40 0 JGABRO COc1ccccc1[C@@H]1C[N@H+](Cc2cc3c(cc2C)n(C)c(=O)n3C)C[C@]12CCCCC(=O)N2 ZINC000257328411 570147077 /nfs/dbraw/zinc/14/70/77/570147077.db2.gz XFNQVELZFISWHA-KDYSTLNUSA-N 1 0 462.594 3.222 40 0 JGABRO COc1ccc(NC(C)=O)c(NC(=O)CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2)CN3C(C)=O)c1 ZINC000257332898 570148431 /nfs/dbraw/zinc/14/84/31/570148431.db2.gz XZGLIMNYPDLZTA-TZBSWOFLSA-N 1 0 482.556 3.068 40 0 JGABRO CN(C[C@@]1(O)CCCN(c2ccnc3ccncc32)C1)C(=O)COc1ccc(C[NH+]2CCCC2)cc1 ZINC000257344078 570151598 /nfs/dbraw/zinc/15/15/98/570151598.db2.gz ZVSFLJAMZUJPIJ-NDEPHWFRSA-N 1 0 489.620 3.094 40 0 JGABRO COc1ccc(C)cc1N([C@H](C)C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(C)(=O)=O ZINC000260890580 570161941 /nfs/dbraw/zinc/16/19/41/570161941.db2.gz PQSIBBOTHGETKO-LJQANCHMSA-N 1 0 459.612 3.070 40 0 JGABRO COc1ccc(C)cc1N([C@H](C)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(C)(=O)=O ZINC000260892373 570162075 /nfs/dbraw/zinc/16/20/75/570162075.db2.gz YLOWMLGEDPIRQL-HXUWFJFHSA-N 1 0 473.639 3.460 40 0 JGABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2cc(Cl)ccc2OC)c1 ZINC000408572583 570205003 /nfs/dbraw/zinc/20/50/03/570205003.db2.gz KOFQZPCEQJDWJR-UHFFFAOYSA-N 1 0 476.986 3.014 40 0 JGABRO