smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1ccc(Cl)cc1 ZINC000020637077 195191739 /nfs/dbraw/zinc/19/17/39/195191739.db2.gz RACYRPGIENXBMK-FCHUYYIVSA-N 1 0 498.967 2.593 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(Cl)c3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1 ZINC000020636946 195191794 /nfs/dbraw/zinc/19/17/94/195191794.db2.gz DIWVLPSUNRJOQI-NHCUHLMSSA-N 1 0 470.957 2.877 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@@H]1c1ccc(C)cc1 ZINC000020674574 195199329 /nfs/dbraw/zinc/19/93/29/195199329.db2.gz HAZRJMKGHAFPTL-FGZHOGPDSA-N 1 0 450.539 2.532 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1cccc(Cl)c1 ZINC000020801726 195227164 /nfs/dbraw/zinc/22/71/64/195227164.db2.gz NYKRTIRQGUPYBL-RTWAWAEBSA-N 1 0 470.957 2.877 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@@H]1c1cccc(Cl)c1 ZINC000020801619 195227269 /nfs/dbraw/zinc/22/72/69/195227269.db2.gz YSIUJLDNRJIBJY-LEWJYISDSA-N 1 0 454.958 2.864 40 0 JFABRO COc1ccc(C[NH+]2CCC3(CC2)O[C@H](C(=O)N(C)Cc2ccccn2)Cn2ccnc23)cc1 ZINC000096263268 130003341 /nfs/dbraw/zinc/00/33/41/130003341.db2.gz OFRCLNZKHVWCMK-QHCPKHFHSA-N 1 0 461.566 2.835 40 0 JFABRO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CC(C)C)[NH2+][C@@]32c3ccccc3N(C)C2=O)cc1 ZINC000096287315 130030655 /nfs/dbraw/zinc/03/06/55/130030655.db2.gz NSMSESWCYLWENI-QSAXNBNMSA-N 1 0 460.534 2.640 40 0 JFABRO CC[NH+](CC)CCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000006193094 520620530 /nfs/dbraw/zinc/62/05/30/520620530.db2.gz QZOMVXKDWWVYFT-UHFFFAOYSA-N 1 0 487.714 2.886 40 0 JFABRO CCS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc2c(c1)OCCO2 ZINC000044874758 521659120 /nfs/dbraw/zinc/65/91/20/521659120.db2.gz FYDMIDYPTQFCFP-UHFFFAOYSA-N 1 0 487.622 2.916 40 0 JFABRO COC(=O)[C@@]1(c2ccccc2)OP2([NH+](C)C)(OCCN2C)O[C@@]1(C(=O)OC)c1ccccc1 ZINC000005495735 523844039 /nfs/dbraw/zinc/84/40/39/523844039.db2.gz LAEAKQNFEZGNHD-DHIUTWEWSA-N 1 0 476.466 2.822 40 0 JFABRO COc1ccc(NC(=O)C2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009062518 554880250 /nfs/dbraw/zinc/88/02/50/554880250.db2.gz IIFOREUJTFBFAH-UHFFFAOYSA-N 1 0 473.595 2.567 40 0 JFABRO C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000013520800 555485867 /nfs/dbraw/zinc/48/58/67/555485867.db2.gz IIZJVPYPUKBCCG-NWVWQQAFSA-N 1 0 458.562 2.844 40 0 JFABRO COc1ccc(S(=O)(=O)NCCC[NH+]2CCC(C)CC2)cc1I ZINC000013649552 555553769 /nfs/dbraw/zinc/55/37/69/555553769.db2.gz WBNGCLOGNVGVHI-UHFFFAOYSA-N 1 0 452.358 2.700 40 0 JFABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(OC)cc2)c2cc3ccc(C)cc3[nH]c2=O)CC1 ZINC000019941481 555560666 /nfs/dbraw/zinc/56/06/66/555560666.db2.gz JITMIYTXAKLDNW-XMMPIXPASA-N 1 0 473.581 2.607 40 0 JFABRO C[NH+](C)CCCNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 ZINC000010111354 555622823 /nfs/dbraw/zinc/62/28/23/555622823.db2.gz XSFPJYROLHBOQR-UHFFFAOYSA-N 1 0 454.390 2.712 40 0 JFABRO CC(=O)N1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(CSc3ccccc3)on2)CC1 ZINC000015673466 555932613 /nfs/dbraw/zinc/93/26/13/555932613.db2.gz NQBIVWDUPJZXQT-PMACEKPBSA-N 1 0 456.612 2.816 40 0 biogenic,in-vitro JFABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(Cl)cc1 ZINC000022537029 555933942 /nfs/dbraw/zinc/93/39/42/555933942.db2.gz NLPUQGOTWIWXIT-NHCUHLMSSA-N 1 0 454.958 2.864 40 0 JFABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2cccc(C)c2C)cc1 ZINC000022829669 555955743 /nfs/dbraw/zinc/95/57/43/555955743.db2.gz XCHVNNSGWJERAS-UHFFFAOYSA-N 1 0 472.655 2.561 40 0 JFABRO COc1cc([C@H](c2nnnn2Cc2ccco2)N2CC[NH+](C3CCCC3)CC2)cc(OC)c1OC ZINC000022929600 555981965 /nfs/dbraw/zinc/98/19/65/555981965.db2.gz MKMKUXAPCGTYNK-HSZRJFAPSA-N 1 0 482.585 2.990 40 0 JFABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2ccc(Cl)cc2C)cc1 ZINC000022933867 555986577 /nfs/dbraw/zinc/98/65/77/555986577.db2.gz MTCDJCDGNOELEB-UHFFFAOYSA-N 1 0 493.073 2.906 40 0 JFABRO CC[NH+]1CCN([C@H](c2nnnn2C2CCCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000019527951 556351944 /nfs/dbraw/zinc/35/19/44/556351944.db2.gz RQBMOVSIJYAVPE-QHCPKHFHSA-N 1 0 479.585 2.518 40 0 JFABRO COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CC[N@@H+]4CCC[C@@H]4C3)c(=O)[nH]c2cc1OC ZINC000019550921 556353654 /nfs/dbraw/zinc/35/36/54/556353654.db2.gz NUGQPAPOYADQDD-NTKDMRAZSA-N 1 0 493.612 2.906 40 0 JFABRO COC(=O)C1=C(O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=[NH+][C@H]1c1ccccc1 ZINC000019818083 556384872 /nfs/dbraw/zinc/38/48/72/556384872.db2.gz MVKGETZSXXGFTD-MOPGFXCFSA-N 1 0 460.456 2.844 40 0 JFABRO COc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCC[NH+](C)C)C[C@H]2C(C)C)cc1 ZINC000030880287 556386388 /nfs/dbraw/zinc/38/63/88/556386388.db2.gz RTPBHGQUWVGYAW-JTAQYXEDSA-N 1 0 465.660 2.896 40 0 biogenic,in-vitro JFABRO O=C(NCCC[N@@H+]1CCc2ccccc2C1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000032400193 556434999 /nfs/dbraw/zinc/43/49/99/556434999.db2.gz CTHLHPRGAVZSGE-NRFANRHFSA-N 1 0 459.587 2.791 40 0 JFABRO Cc1ccc(C(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000032462128 556435779 /nfs/dbraw/zinc/43/57/79/556435779.db2.gz OKRIDEBCBBUXFX-UHFFFAOYSA-N 1 0 457.596 2.542 40 0 JFABRO Cn1c2ncn(CC[NH2+][C@H](c3ccccc3)c3ccc(Br)cc3)c2c(=O)n(C)c1=O ZINC000008667321 569592685 /nfs/dbraw/zinc/59/26/85/569592685.db2.gz SGLWLMJSJXFJPV-GOSISDBHSA-N 1 0 468.355 2.575 40 0 JFABRO CCCOc1ccc(N2C(=O)C[C@H]([NH2+]C3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1 ZINC000100238010 569756089 /nfs/dbraw/zinc/75/60/89/569756089.db2.gz SXXXMRKWGPQHMU-QFIPXVFZSA-N 1 0 471.579 2.550 40 0 JFABRO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CC[NH+](Cc2ccccc2C)CC1 ZINC000039767747 569811766 /nfs/dbraw/zinc/81/17/66/569811766.db2.gz PKBMSHFFPMYKOW-UHFFFAOYSA-N 1 0 487.622 2.875 40 0 JFABRO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CC[NH+](Cc2cccc(C)c2)CC1 ZINC000039773300 569811808 /nfs/dbraw/zinc/81/18/08/569811808.db2.gz GJXRVZUPNLGDNZ-UHFFFAOYSA-N 1 0 487.622 2.875 40 0 JFABRO COc1ccc(N(CCCC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000113961575 569862604 /nfs/dbraw/zinc/86/26/04/569862604.db2.gz SMTFPZZZHNQFDD-UHFFFAOYSA-N 1 0 460.600 2.632 40 0 JFABRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)C1 ZINC000216187067 569877869 /nfs/dbraw/zinc/87/78/69/569877869.db2.gz JRLXVQLCIHJNMV-KDURUIRLSA-N 1 0 453.624 2.852 40 0 JFABRO CC1CC[NH+](Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2)CC1 ZINC000224239467 569937676 /nfs/dbraw/zinc/93/76/76/569937676.db2.gz ANCXULUMBYQOEB-UHFFFAOYSA-N 1 0 459.612 2.978 40 0 JFABRO CCS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCC1)c1ccc2c(c1)OCCO2 ZINC000224779444 569957230 /nfs/dbraw/zinc/95/72/30/569957230.db2.gz IFUZHGNXVYFOLK-UHFFFAOYSA-N 1 0 473.595 2.526 40 0 JFABRO O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccsc4)C[C@@H]13)O2 ZINC000253396125 570095893 /nfs/dbraw/zinc/09/58/93/570095893.db2.gz DDYCOSNSVKQJDD-ONTIZHBOSA-N 1 0 469.607 2.911 40 0 JFABRO O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CC[N@@H+](C4CCCCC4)C[C@@H]13)O2 ZINC000253403234 570096908 /nfs/dbraw/zinc/09/69/08/570096908.db2.gz PPPJVVILBAKABU-FUDKSRODSA-N 1 0 455.599 2.982 40 0 JFABRO COc1ccc(C(=O)N2C[C@H](O)[C@@H]([N@@H+]3CCc4ccccc4C3)C2)cc1NCc1cccnc1 ZINC000257203958 570109023 /nfs/dbraw/zinc/10/90/23/570109023.db2.gz ASJDLZHQWXUCJR-DQEYMECFSA-N 1 0 458.562 2.946 40 0 JFABRO COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000409052969 570110526 /nfs/dbraw/zinc/11/05/26/570110526.db2.gz FSUPOKLWGNRPDU-GZUHYISBSA-O 1 0 460.510 2.729 40 0 JFABRO COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000409052970 570110555 /nfs/dbraw/zinc/11/05/55/570110555.db2.gz FSUPOKLWGNRPDU-HTZJYPRQSA-O 1 0 460.510 2.729 40 0 JFABRO COc1cccc(N2CCC(O)(C[N@@H+]3CC[C@@H]4[C@@H](c5ccccc5)N(C)C[C@]4(NC(C)=O)C3)CC2)c1 ZINC000257209659 570110967 /nfs/dbraw/zinc/11/09/67/570110967.db2.gz BRIWGSKUJRONCV-QQJNOOCOSA-N 1 0 492.664 2.910 40 0 JFABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 ZINC000409055869 570111677 /nfs/dbraw/zinc/11/16/77/570111677.db2.gz LJWZNXHCAZKOBW-LEMNDLQOSA-O 1 0 460.510 2.729 40 0 JFABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3cccc(OC)c3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000409057786 570112719 /nfs/dbraw/zinc/11/27/19/570112719.db2.gz LBHARJIFLJPOCI-HTZJYPRQSA-O 1 0 460.510 2.729 40 0 JFABRO Cc1cccc(C2(C(=O)N3CC[C@@](O)(C[NH+]4CCN(c5ccccc5)CC4)C3)CCOCC2)c1 ZINC000257215863 570112857 /nfs/dbraw/zinc/11/28/57/570112857.db2.gz CRZSUTXUTUDUBW-HHHXNRCGSA-N 1 0 463.622 2.829 40 0 JFABRO COc1ccc(C[N@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2ccon2)cc1 ZINC000257217079 570113146 /nfs/dbraw/zinc/11/31/46/570113146.db2.gz CXHUGGVUOCMDFB-LUKWVAJMSA-N 1 0 455.486 2.634 40 0 JFABRO C[NH+]1CCN(c2ccc(NC(=O)CN3C[C@@H](c4ccc(F)c(F)c4)[C@]4(C3)CCCC(=O)N4)cc2)CC1 ZINC000257230897 570117234 /nfs/dbraw/zinc/11/72/34/570117234.db2.gz GELHIJHJHMTZAJ-WXVAWEFUSA-N 1 0 497.590 2.793 40 0 JFABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000409074579 570119449 /nfs/dbraw/zinc/11/94/49/570119449.db2.gz VONMPFUIQURPDM-ROXTXEQZSA-O 1 0 490.536 2.737 40 0 JFABRO CC1(C)NC(=O)N(CCOc2ccc(C[NH+]3CCC(O)(COc4ccc(F)cc4)CC3)cc2)C1=O ZINC000257238095 570119662 /nfs/dbraw/zinc/11/96/62/570119662.db2.gz HJOHCSDYLLPHKD-UHFFFAOYSA-N 1 0 485.556 2.941 40 0 JFABRO CC(C)(C)C1CC[NH+]([C@@H]2[C@@H](O)[C@H](Oc3ccccc3F)C[C@H]2NC(=O)Cn2cccn2)CC1 ZINC000257254584 570124538 /nfs/dbraw/zinc/12/45/38/570124538.db2.gz KDTHOXHSGRNWOV-ZXMXYHOLSA-N 1 0 458.578 2.846 40 0 JFABRO CN(C[C@]1(O)CCN(c2cccc3nccn32)C1)C(=O)c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000257264459 570127809 /nfs/dbraw/zinc/12/78/09/570127809.db2.gz LUMKRMWSJDVMPG-HHHXNRCGSA-N 1 0 477.609 2.912 40 0 JFABRO CC(C)(C)c1ccc(C[N@@H+]2CCC[C@@H]3[C@H]2CCCCN3S(C)(=O)=O)c(OCC(N)=O)c1 ZINC000257266667 570128558 /nfs/dbraw/zinc/12/85/58/570128558.db2.gz MDZHFFANFFOAMM-WOJBJXKFSA-N 1 0 451.633 2.627 40 0 JFABRO COc1ccc(C)cc1NC(=O)CN1C[C@]2(NC(C)=O)C[N@H+](C)CC[C@@H]2[C@H]1c1ccccc1 ZINC000257280723 570132817 /nfs/dbraw/zinc/13/28/17/570132817.db2.gz OMCBUAMVPRYVHZ-LPPUWEFUSA-N 1 0 450.583 2.826 40 0 JFABRO COc1ccc(C2(C(=O)N3CC[C@](O)(C[N@H+](C)Cc4ccc(F)cc4)C3)CCOCC2)cc1 ZINC000257281387 570133087 /nfs/dbraw/zinc/13/30/87/570133087.db2.gz OOYJQVRFHHAMQM-VWLOTQADSA-N 1 0 456.558 2.978 40 0 JFABRO CC(=O)N[C@]12CN(C(=O)c3cccc(Oc4ncccn4)c3)[C@H](c3ccccc3)[C@H]1CC[NH2+]C2 ZINC000257291264 570135834 /nfs/dbraw/zinc/13/58/34/570135834.db2.gz QGHOJKKWQXLMOB-JQYIIUTOSA-N 1 0 457.534 2.950 40 0 JFABRO C[N@@H+](Cc1ccc(OCCOCCO)cc1)C[C@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257316788 570143569 /nfs/dbraw/zinc/14/35/69/570143569.db2.gz VGZJXQFHXSKBBB-SFHVURJKSA-N 1 0 467.488 2.936 40 0 JFABRO Cc1cccnc1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 ZINC000257339015 570150154 /nfs/dbraw/zinc/15/01/54/570150154.db2.gz YZWFULLLTHDDKO-DEOSSOPVSA-N 1 0 459.974 2.942 40 0 JFABRO COc1ccc(N([C@H](C)C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(C)(=O)=O)cc1OC ZINC000260890864 570161917 /nfs/dbraw/zinc/16/19/17/570161917.db2.gz UFSYWKCLEKKFFA-GOSISDBHSA-N 1 0 475.611 2.771 40 0 JFABRO COc1cccc(-n2nccc2-c2nc(C(=O)N3CCN(c4cc[nH+]cc4)CC3)c3cnccn32)c1 ZINC000306143243 570178733 /nfs/dbraw/zinc/17/87/33/570178733.db2.gz XWYKPFQOLVCAAC-UHFFFAOYSA-N 1 0 480.532 2.948 40 0 JFABRO CC[C@@H](C)Nc1nc(NCCN2CC[NH+](C)CC2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328992546 570180828 /nfs/dbraw/zinc/18/08/28/570180828.db2.gz IWPYLGFTDOYECK-MRXNPFEDSA-N 1 0 452.525 2.756 40 0 JFABRO COc1ccccc1CNC(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 ZINC000003838699 194362584 /nfs/dbraw/zinc/36/25/84/194362584.db2.gz VKIUGXHPSPSGGL-CKUXNOBLSA-N 1 0 461.566 2.893 40 0 biogenic,in-vitro JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1ccc(Cl)cc1 ZINC000020637156 195192018 /nfs/dbraw/zinc/19/20/18/195192018.db2.gz VWAUZPFSQBPMKT-RTWAWAEBSA-N 1 0 470.957 2.877 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1ccc(Cl)cc1 ZINC000020637084 195192060 /nfs/dbraw/zinc/19/20/60/195192060.db2.gz RACYRPGIENXBMK-VXKWHMMOSA-N 1 0 498.967 2.593 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1ccc(C)cc1 ZINC000020674544 195199384 /nfs/dbraw/zinc/19/93/84/195199384.db2.gz QLIABDGPLYWBSH-YADHBBJMSA-N 1 0 450.539 2.532 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1ccc(C)cc1 ZINC000020674547 195199532 /nfs/dbraw/zinc/19/95/32/195199532.db2.gz QLIABDGPLYWBSH-VXKWHMMOSA-N 1 0 450.539 2.532 40 0 JFABRO CCCCCCn1c(N2CC[NH+](CCCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000096306424 130056558 /nfs/dbraw/zinc/05/65/58/130056558.db2.gz ZUOQCLWPELWSKK-UHFFFAOYSA-N 1 0 452.603 2.758 40 0 JFABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)NCCCN1CCOCC1 ZINC000006193441 520646317 /nfs/dbraw/zinc/64/63/17/520646317.db2.gz UEBBIHUTAURBMO-UHFFFAOYSA-N 1 0 473.687 2.577 40 0 JFABRO CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)NCCCN1CCOCC1 ZINC000006193323 520646623 /nfs/dbraw/zinc/64/66/23/520646623.db2.gz ZTSQHXZTGURUQK-UHFFFAOYSA-N 1 0 487.714 2.886 40 0 JFABRO CN1CCC([N@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3ccccc3CN3CCOCC3)c4=O)C2)CC1 ZINC000020503645 523771523 /nfs/dbraw/zinc/77/15/23/523771523.db2.gz NGRPFRZVQBQNGD-JTHBVZDNSA-N 1 0 462.638 2.861 40 0 biogenic,in-vitro JFABRO COc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(C)(=O)=O)cc1OC ZINC000044873795 524361424 /nfs/dbraw/zinc/36/14/24/524361424.db2.gz HDPJSLDCFAHOGU-UHFFFAOYSA-N 1 0 475.611 2.772 40 0 JFABRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)C1 ZINC000020495498 525209106 /nfs/dbraw/zinc/20/91/06/525209106.db2.gz VVQLZHUIJDKLQZ-RTBURBONSA-N 1 0 453.624 2.852 40 0 JFABRO Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000008636239 525578036 /nfs/dbraw/zinc/57/80/36/525578036.db2.gz QTPFNGXWDZIFHN-SONWIMMPSA-N 1 0 468.667 2.806 40 0 biogenic,in-vitro JFABRO CSc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1C(=O)N1CCOCC1 ZINC000044872631 526053363 /nfs/dbraw/zinc/05/33/63/526053363.db2.gz DPMKWESLDSJDGZ-UHFFFAOYSA-N 1 0 489.663 2.955 40 0 JFABRO CC[NH+](CC)CCCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 ZINC000006193149 554517081 /nfs/dbraw/zinc/51/70/81/554517081.db2.gz JYQULKDOTCQMJR-HXUWFJFHSA-N 1 0 488.654 2.887 40 0 JFABRO COc1ccccc1C(=O)Nc1ccc(=O)n2c1[C@@H]1C[C@H](C2)C[N@@H+](C2CCN(C(C)=O)CC2)C1 ZINC000008300417 554565939 /nfs/dbraw/zinc/56/59/39/554565939.db2.gz MKTJWIDONUHJMO-RBUKOAKNSA-N 1 0 464.566 2.539 40 0 biogenic,in-vitro JFABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1 ZINC000009063125 554880809 /nfs/dbraw/zinc/88/08/09/554880809.db2.gz WDOLONFNTUJMEF-UHFFFAOYSA-N 1 0 457.596 2.867 40 0 JFABRO Cn1c(SCC[NH+]2CCCC2)nnc1C1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000013565105 555500896 /nfs/dbraw/zinc/50/08/96/555500896.db2.gz JJXMRGVZUGYOLA-UHFFFAOYSA-N 1 0 453.609 2.710 40 0 JFABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCC2)c2ccccc2OC)cc1 ZINC000013612359 555534833 /nfs/dbraw/zinc/53/48/33/555534833.db2.gz RFQTUMSNXOCLNZ-UHFFFAOYSA-N 1 0 475.611 2.891 40 0 JFABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc(C)cc(C)c3[nH]c2=O)CC1 ZINC000019940298 555558147 /nfs/dbraw/zinc/55/81/47/555558147.db2.gz AIROIYAWDGZBFN-XMMPIXPASA-N 1 0 457.582 2.907 40 0 JFABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(OC)cc2)c2cc3ccc(C)c(C)c3[nH]c2=O)CC1 ZINC000019941510 555560523 /nfs/dbraw/zinc/56/05/23/555560523.db2.gz KFWPPPJZXCFJNX-VWLOTQADSA-N 1 0 487.608 2.915 40 0 JFABRO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CC[NH+](CC)CC3)cc2c1 ZINC000019941441 555560539 /nfs/dbraw/zinc/56/05/39/555560539.db2.gz MSOAOHLVJQFVGB-XMMPIXPASA-N 1 0 475.572 2.991 40 0 JFABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(OC)cc2)c2cc3cc(C)cc(C)c3[nH]c2=O)CC1 ZINC000019941668 555560922 /nfs/dbraw/zinc/56/09/22/555560922.db2.gz BYRRXDDTXZWTRA-RUZDIDTESA-N 1 0 487.608 2.915 40 0 JFABRO COc1ccc(N(CC(=O)NCCC[NH+](C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000013675548 555566627 /nfs/dbraw/zinc/56/66/27/555566627.db2.gz JWYVOOQVZVNDMZ-UHFFFAOYSA-N 1 0 453.992 2.920 40 0 JFABRO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CC[NH+](C4CCCCC4)CC3)cc2c1 ZINC000019973312 555575873 /nfs/dbraw/zinc/57/58/73/555575873.db2.gz KFLRIJVJDIQPLZ-DEOSSOPVSA-N 1 0 495.628 2.599 40 0 JFABRO O=C(NCCC[NH+]1CCCCC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 ZINC000020104803 555637388 /nfs/dbraw/zinc/63/73/88/555637388.db2.gz GPWPMBZMNXJUHT-UHFFFAOYSA-N 1 0 486.476 2.983 40 0 JFABRO CC(C)c1ccc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000022829422 555955437 /nfs/dbraw/zinc/95/54/37/555955437.db2.gz ZQKIPIVSJNXDDC-UHFFFAOYSA-N 1 0 472.655 2.759 40 0 JFABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2cc(C)cc(C)c2)cc1 ZINC000022829507 555955866 /nfs/dbraw/zinc/95/58/66/555955866.db2.gz LIRLZZCIPUOUQT-UHFFFAOYSA-N 1 0 472.655 2.561 40 0 JFABRO NC(=O)C1([NH+]2CCCCC2)CCN([C@H]2CC(=O)N(CC(c3ccccc3)c3ccccc3)C2=O)CC1 ZINC000012375976 555963128 /nfs/dbraw/zinc/96/31/28/555963128.db2.gz UUBITFCZCTULGD-VWLOTQADSA-N 1 0 488.632 2.752 40 0 JFABRO COc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CC[NH+](C3CCCC3)CC2)c(OC)c1 ZINC000022929005 555980753 /nfs/dbraw/zinc/98/07/53/555980753.db2.gz KTWILKWYLMIZCO-OFNKIYASSA-N 1 0 456.591 2.519 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000022934594 555986958 /nfs/dbraw/zinc/98/69/58/555986958.db2.gz ZIEVYMRATMNKDX-UHFFFAOYSA-N 1 0 499.464 2.942 40 0 JFABRO COC(=O)[C@]1(c2ccccc2)OP2([NH+](C)C)(O[C@@]1(C(=O)OC)c1ccccc1)N(C)CCN2C ZINC000018090121 556286245 /nfs/dbraw/zinc/28/62/45/556286245.db2.gz XRWPCEQHIHABIW-PSWAGMNNSA-N 1 0 489.509 2.737 40 0 JFABRO CCC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3ccc(OC)cc3[nH]c2=O)CC1 ZINC000019503455 556350265 /nfs/dbraw/zinc/35/02/65/556350265.db2.gz KKDMGKGXCHDBQF-XMMPIXPASA-N 1 0 491.571 2.828 40 0 JFABRO COC(=O)C1=C(O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=[NH+][C@H]1c1ccccc1 ZINC000019818085 556385224 /nfs/dbraw/zinc/38/52/24/556385224.db2.gz MVKGETZSXXGFTD-OALUTQOASA-N 1 0 460.456 2.844 40 0 JFABRO CN(Cc1cn(C[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3C(=O)Nc2cccc(O)c2)nn1)Cc1ccccc1 ZINC000008297724 560208263 /nfs/dbraw/zinc/20/82/63/560208263.db2.gz IYICPKHMXMAQBD-ZWSUVBHBSA-N 1 0 460.582 2.965 40 0 biogenic,in-vitro JFABRO Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1cccc(C[NH+]3CCCCC3)c1)O2 ZINC000038831855 569808625 /nfs/dbraw/zinc/80/86/25/569808625.db2.gz YOYRTLXOHZCHOW-HSZRJFAPSA-N 1 0 457.596 2.824 40 0 JFABRO COc1cc(OC)cc(C(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c1 ZINC000107613432 569856770 /nfs/dbraw/zinc/85/67/70/569856770.db2.gz CHTZVFOUHILZIO-UHFFFAOYSA-N 1 0 451.567 2.900 40 0 JFABRO COc1cccc(N(CCCC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)c1 ZINC000113967884 569862741 /nfs/dbraw/zinc/86/27/41/569862741.db2.gz OIUOWVOZVCDKKG-UHFFFAOYSA-N 1 0 460.600 2.632 40 0 JFABRO C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 ZINC000114061330 569862744 /nfs/dbraw/zinc/86/27/44/569862744.db2.gz WZRFLSDVFPIXOV-BSIFCXSSSA-N 1 0 498.653 2.808 40 0 in-vitro JFABRO COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223003292 569896617 /nfs/dbraw/zinc/89/66/17/569896617.db2.gz CKCYBLDNMDAPEC-XZOQPEGZSA-N 1 0 457.644 2.841 40 0 JFABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCO)c(C)n1CCC[NH+]1CCOCC1 ZINC000223612412 569917939 /nfs/dbraw/zinc/91/79/39/569917939.db2.gz GPJQSKLHOMSIFE-GOTSBHOMSA-N 1 0 457.644 2.577 40 0 JFABRO CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000224247364 569938014 /nfs/dbraw/zinc/93/80/14/569938014.db2.gz VJGRURUWQBSUFY-UHFFFAOYSA-N 1 0 480.030 2.998 40 0 JFABRO COc1ccc(N([C@@H](C)C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(C)(=O)=O)cc1OC ZINC000224508575 569946729 /nfs/dbraw/zinc/94/67/29/569946729.db2.gz UFSYWKCLEKKFFA-SFHVURJKSA-N 1 0 475.611 2.771 40 0 JFABRO Cc1ccc2c(c1)O[C@H](C(=O)NCc1ccc(C[NH+]3CCCCC3)cc1)CN2S(C)(=O)=O ZINC000224524541 569947208 /nfs/dbraw/zinc/94/72/08/569947208.db2.gz MIYHIQNRAGRROB-QHCPKHFHSA-N 1 0 457.596 2.824 40 0 JFABRO Cc1ccc(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000224666346 569952833 /nfs/dbraw/zinc/95/28/33/569952833.db2.gz ANARMQGOFUUKPB-UHFFFAOYSA-N 1 0 471.623 2.932 40 0 JFABRO C[C@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000224778349 569957146 /nfs/dbraw/zinc/95/71/46/569957146.db2.gz XYAVTCRJNJGZST-GOSISDBHSA-N 1 0 473.595 2.525 40 0 JFABRO CSc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCC2)cc1C(=O)N1CCOCC1 ZINC000224784906 569957453 /nfs/dbraw/zinc/95/74/53/569957453.db2.gz HOHVAPAQDRCCLM-UHFFFAOYSA-N 1 0 489.663 2.955 40 0 JFABRO COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000224802678 569958252 /nfs/dbraw/zinc/95/82/52/569958252.db2.gz HNFJEZRHKIPCKU-UHFFFAOYSA-N 1 0 459.612 2.790 40 0 JFABRO COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)NC[C@H]3CCC[N@@H+]4CCCC[C@H]34)C2=O)cc1OC ZINC000252550869 570083330 /nfs/dbraw/zinc/08/33/30/570083330.db2.gz SZJRKITVRBMKNW-QHAWAJNXSA-N 1 0 486.613 2.532 40 0 JFABRO COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(CC(=O)Nc4ccc(NC(C)=O)cc4)C[C@@H]32)cc1 ZINC000257208889 570110706 /nfs/dbraw/zinc/11/07/06/570110706.db2.gz BNYGXOIOSNVJBL-UBFVSLLYSA-N 1 0 464.566 2.929 40 0 JFABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3cccc(OC)c3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000409057789 570112693 /nfs/dbraw/zinc/11/26/93/570112693.db2.gz LBHARJIFLJPOCI-LEMNDLQOSA-O 1 0 460.510 2.729 40 0 JFABRO CC(=O)Nc1cccc([C@@H]2C[N@@H+](Cc3ccc4c(c3)n(C)c(=O)n4C)C[C@]23CCCCC(=O)N3)c1 ZINC000257217479 570113285 /nfs/dbraw/zinc/11/32/85/570113285.db2.gz CZDKUKRUNJSBDT-WXVAWEFUSA-N 1 0 475.593 2.864 40 0 JFABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3OC)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000409059896 570113674 /nfs/dbraw/zinc/11/36/74/570113674.db2.gz YIVULXXTBZFBRT-LEMNDLQOSA-O 1 0 460.510 2.729 40 0 JFABRO O=C(c1cccc(Nc2ncccn2)c1)N1CC[C@](O)(C[NH+]2CCN(c3ccccc3)CC2)C1 ZINC000257221460 570114530 /nfs/dbraw/zinc/11/45/30/570114530.db2.gz DPCMCKXJRPKXQI-SANMLTNESA-N 1 0 458.566 2.619 40 0 JFABRO Cc1cc(C)n(CCOc2ccc(C[N@@H+](C)C[C@@]3(O)CCCN(c4ncccn4)C3)cc2)n1 ZINC000257234927 570118576 /nfs/dbraw/zinc/11/85/76/570118576.db2.gz GVQJJVFNGMMIPM-VWLOTQADSA-N 1 0 450.587 2.832 40 0 JFABRO C[C@]1(C2CCN(CC(=O)N3CC(=O)Nc4ccccc43)CC2)CN(Cc2ccccc2)C(=O)CO1 ZINC000257247102 570122149 /nfs/dbraw/zinc/12/21/49/570122149.db2.gz IXMGTWQKLDTOOC-HHHXNRCGSA-N 1 0 476.577 2.501 40 0 JFABRO O=C1CCCN1CCCOc1ccc(C[N@H+]2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257247418 570122285 /nfs/dbraw/zinc/12/22/85/570122285.db2.gz IYYPJGHEKBSAER-LJAQVGFWSA-N 1 0 492.664 2.837 40 0 JFABRO O=C1CCCN1CCCOc1ccc(C[N@H+]2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257247417 570122342 /nfs/dbraw/zinc/12/23/42/570122342.db2.gz IYYPJGHEKBSAER-GDLZYMKVSA-N 1 0 492.664 2.837 40 0 JFABRO O=C(C[N@@H+]1[C@H](Cc2ccccc2)C[C@H]2NC(=O)CCCC[C@@H]21)NCCc1nc2ccccc2[nH]1 ZINC000257247884 570122630 /nfs/dbraw/zinc/12/26/30/570122630.db2.gz JAZSMCFWVJXJFU-HUVFLSCGSA-N 1 0 459.594 2.966 40 0 JFABRO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)N2CC(=O)Nc3ccccc32)cc1 ZINC000257253500 570124269 /nfs/dbraw/zinc/12/42/69/570124269.db2.gz JZEFJCGGCZNIKO-MCEYFSPLSA-N 1 0 462.550 2.855 40 0 JFABRO CCn1c2ccc(NC(=O)CN3C[C@H](c4ccc(OC)cc4)[C@H]4C[NH2+]CC[C@H]43)cc2oc1=O ZINC000257254829 570124625 /nfs/dbraw/zinc/12/46/25/570124625.db2.gz KEWAHIWBIUAGEG-NJDAHSKKSA-N 1 0 450.539 2.639 40 0 JFABRO Cc1ccc2nccc(N3CCC[C@](O)(CN(C)C(=O)c4ccc(OCCC[NH3+])cc4)C3)c2n1 ZINC000257261801 570126915 /nfs/dbraw/zinc/12/69/15/570126915.db2.gz LIWRVJTVXUVCPG-SANMLTNESA-N 1 0 463.582 2.769 40 0 JFABRO O=C(C[NH+]1CCC([C@H]2CCCCN2C(=O)c2ccccc2Cn2cncn2)CC1)N1CCCC1 ZINC000257277236 570131791 /nfs/dbraw/zinc/13/17/91/570131791.db2.gz NWZSTNQVZIHKFQ-XMMPIXPASA-N 1 0 464.614 2.656 40 0 JFABRO Cc1cnc(NC(=O)CN2CC[N@H+](Cc3ccccc3)C[C@H](Cc3cc(N(C)C)ncn3)C2)s1 ZINC000257278847 570132325 /nfs/dbraw/zinc/13/23/25/570132325.db2.gz ODWQHFRLOCMXJV-NRFANRHFSA-N 1 0 479.654 2.923 40 0 JFABRO CC(C)c1nccn1CCC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 ZINC000257301112 570138744 /nfs/dbraw/zinc/13/87/44/570138744.db2.gz RXANMQMSOUDXIB-URXFXBBRSA-N 1 0 499.631 2.996 40 0 JFABRO CC(C)(C)C1CC[NH+]([C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)Cn2cccn2)CC1 ZINC000257309582 570141276 /nfs/dbraw/zinc/14/12/76/570141276.db2.gz UBLVYSYBVREDFO-HTDNTCHWSA-N 1 0 458.578 2.846 40 0 JFABRO CC(C)CN1C(=O)CO[C@H]2CC[N@@H+](Cc3cc(OCc4ccccc4)ccc3OCC(N)=O)CC[C@@H]21 ZINC000257315208 570143072 /nfs/dbraw/zinc/14/30/72/570143072.db2.gz VAJQSPYLKGSYBN-AHWVRZQESA-N 1 0 495.620 2.978 40 0 JFABRO O=C(CN1C[C@@H](c2cc(F)cc(F)c2)[C@]2(C1)CCCCC(=O)N2)N1CC(=O)Nc2ccccc21 ZINC000257319442 570144267 /nfs/dbraw/zinc/14/42/67/570144267.db2.gz VSOQTFUYOFKSFF-UQBPGWFLSA-N 1 0 468.504 2.778 40 0 JFABRO O=C(CC[NH+]1CCCCCC1)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCOCC2)C1 ZINC000257343645 570151375 /nfs/dbraw/zinc/15/13/75/570151375.db2.gz ZTWJZJGKBRNROF-URXFXBBRSA-N 1 0 475.605 2.937 40 0 JFABRO COc1ccc(N([C@H](C)C(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(C)(=O)=O)cc1OC ZINC000260892324 570162091 /nfs/dbraw/zinc/16/20/91/570162091.db2.gz YBSPGQMYCHCCGL-GOSISDBHSA-N 1 0 475.611 2.771 40 0 JFABRO C[NH+](C)CCN1CCN(C(=O)c2nc([C@@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)CC1 ZINC000306128077 570178147 /nfs/dbraw/zinc/17/81/47/570178147.db2.gz GPNAECBUTRYFAE-QHCPKHFHSA-N 1 0 474.609 2.631 40 0 JFABRO C[NH+](C)CCNc1nc(NC(=O)c2cccc(N)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328995226 570180944 /nfs/dbraw/zinc/18/09/44/570180944.db2.gz JHJUDNAFLFPFJO-UHFFFAOYSA-N 1 0 460.460 2.694 40 0 JFABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CSc2ccccc2)on1)NCCN1CCOCC1 ZINC000015673469 291489453 /nfs/dbraw/zinc/48/94/53/291489453.db2.gz OYHKZOINZOLANN-PMACEKPBSA-N 1 0 458.628 2.574 40 0 biogenic,in-vitro JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@@H]1c1ccc(C)cc1 ZINC000020674577 195199553 /nfs/dbraw/zinc/19/95/53/195199553.db2.gz HAZRJMKGHAFPTL-FCHUYYIVSA-N 1 0 450.539 2.532 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1cccc(Cl)c1 ZINC000020801738 195227070 /nfs/dbraw/zinc/22/70/70/195227070.db2.gz ADNOSCDUMCWCOZ-RTWAWAEBSA-N 1 0 470.957 2.877 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@@H]1c1cccc(Cl)c1 ZINC000020801732 195227215 /nfs/dbraw/zinc/22/72/15/195227215.db2.gz ADNOSCDUMCWCOZ-NHCUHLMSSA-N 1 0 470.957 2.877 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1cccc(C)c1 ZINC000020801504 195227234 /nfs/dbraw/zinc/22/72/34/195227234.db2.gz QOHXVTJRSRTMHP-VXKWHMMOSA-N 1 0 450.539 2.532 40 0 JFABRO COCC[NH+]1CCN(c2ccc(NCc3cc4c(cc(OC)c(OC)c4OC)[nH]c3=O)cc2)CC1 ZINC000057718203 195357980 /nfs/dbraw/zinc/35/79/80/195357980.db2.gz ZGVHXLYVODSJJB-UHFFFAOYSA-N 1 0 482.581 2.934 40 0 JFABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)NC[C@H]1CCCO1 ZINC000006193313 520646822 /nfs/dbraw/zinc/64/68/22/520646822.db2.gz GAFRYFXEYBCUQH-LJQANCHMSA-N 1 0 476.643 2.743 40 0 JFABRO CN(C)S(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccccc1F ZINC000044875152 521958949 /nfs/dbraw/zinc/95/89/49/521958949.db2.gz KTIGWILVCXZZHB-UHFFFAOYSA-N 1 0 462.591 2.741 40 0 JFABRO O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+]1CCN(c2ccc(F)cc2)CC1)c1cccs1 ZINC000008635645 527228844 /nfs/dbraw/zinc/22/88/44/527228844.db2.gz LOYYGGTUIBLMPJ-CNNODRBYSA-N 1 0 478.659 2.698 40 0 biogenic,in-vitro JFABRO CC[NH+](CC)CCCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 ZINC000006193148 554517043 /nfs/dbraw/zinc/51/70/43/554517043.db2.gz JYQULKDOTCQMJR-FQEVSTJZSA-N 1 0 488.654 2.887 40 0 JFABRO Cn1c2nc(N3CC[NH+](CCCc4ccccc4)CC3)n(Cc3ccccc3Cl)c2c(=O)[nH]c1=O ZINC000009714375 555443235 /nfs/dbraw/zinc/44/32/35/555443235.db2.gz NALKEVAMZZUOKY-UHFFFAOYSA-N 1 0 493.011 2.880 40 0 JFABRO O=c1[nH][nH]c(=O)c2cc(-n3nc(C=Cc4ccccc4)n[n+]3-c3cc4cccsc-4n3)ccc12 ZINC000013527681 555487810 /nfs/dbraw/zinc/48/78/10/555487810.db2.gz SWSYSPOJUDSOQI-DHZHZOJOSA-O 1 0 466.506 2.806 40 0 JFABRO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CC[NH+](CC)CC3)cc2c1 ZINC000019940711 555559077 /nfs/dbraw/zinc/55/90/77/555559077.db2.gz YBCCGRYLEXZYMN-XMMPIXPASA-N 1 0 457.582 2.852 40 0 JFABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+](C)C)c2cc(C)cc(C)c2)cc1OC ZINC000013669830 555559943 /nfs/dbraw/zinc/55/99/43/555559943.db2.gz KVAJVULZQMACPH-UHFFFAOYSA-N 1 0 463.600 2.584 40 0 JFABRO CCOc1ccc(N(CC(=O)NCC[NH+](C)C)S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000010111592 555622852 /nfs/dbraw/zinc/62/28/52/555622852.db2.gz SBPSDZZQQCHBSO-UHFFFAOYSA-N 1 0 484.416 2.721 40 0 JFABRO CCOc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCC(N)=O ZINC000022108948 555875791 /nfs/dbraw/zinc/87/57/91/555875791.db2.gz WXBYGCXHTLAHIL-UHFFFAOYSA-N 1 0 476.990 2.851 40 0 JFABRO Cc1cc(Cl)ccc1N(CC(=O)NCCCN1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1 ZINC000022829469 555955394 /nfs/dbraw/zinc/95/53/94/555955394.db2.gz AHVSDBMBUKEKGJ-UHFFFAOYSA-N 1 0 479.046 2.597 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)CC1 ZINC000022829719 555955792 /nfs/dbraw/zinc/95/57/92/555955792.db2.gz DKRYSNUHKWAKLE-SANMLTNESA-N 1 0 466.651 2.871 40 0 JFABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2ccc(C)c(C)c2)cc1 ZINC000022934674 555986906 /nfs/dbraw/zinc/98/69/06/555986906.db2.gz XOFQFCJYIOHAQR-UHFFFAOYSA-N 1 0 472.655 2.561 40 0 JFABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2cc(C)ccc2C)cc1 ZINC000022934862 555987440 /nfs/dbraw/zinc/98/74/40/555987440.db2.gz DFDXUBATGCILDN-UHFFFAOYSA-N 1 0 472.655 2.561 40 0 JFABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CC[NH+](C)CC3)ccc2C)c(C)c1 ZINC000022934778 555987467 /nfs/dbraw/zinc/98/74/67/555987467.db2.gz UEALDPKPBHFTCO-UHFFFAOYSA-N 1 0 458.628 2.780 40 0 JFABRO COC(=O)[C@]1(c2ccccc2)OP2([NH+](C)C)(O[C@]1(C(=O)OC)c1ccccc1)N(C)CCN2C ZINC000017131030 556221357 /nfs/dbraw/zinc/22/13/57/556221357.db2.gz XRWPCEQHIHABIW-ZEQRLZLVSA-N 1 0 489.509 2.737 40 0 JFABRO O=C(NCC[NH+]1CCCCCC1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 ZINC000026113431 556244523 /nfs/dbraw/zinc/24/45/23/556244523.db2.gz JTWXYUMXUQAYJD-QHCPKHFHSA-N 1 0 457.596 2.776 40 0 JFABRO CC[NH+]1CCN([C@@H](c2nnnn2C2CCCCC2)c2cc3cc(OC)c(OC)cc3[nH]c2=O)CC1 ZINC000019527922 556351643 /nfs/dbraw/zinc/35/16/43/556351643.db2.gz ZPVQWMREDONYJT-HSZRJFAPSA-N 1 0 481.601 2.764 40 0 JFABRO CN(Cc1ccccc1)C(=O)[C@H]1O[C@H](CC[NH+]2CCN(c3ccc(F)cc3)CC2)CC[C@@H]1O ZINC000030878657 556386052 /nfs/dbraw/zinc/38/60/52/556386052.db2.gz KOAFCTUJJJFBLJ-SDHOMARFSA-N 1 0 455.574 2.905 40 0 biogenic,in-vitro JFABRO CCOC(=O)C1=C(COCCOCC[NH3+])NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000031418152 556396734 /nfs/dbraw/zinc/39/67/34/556396734.db2.gz VLTBMBOHGZAWIT-GOSISDBHSA-N 1 0 487.380 2.936 40 0 in-man JFABRO COc1ccc(C[NH2+][C@@H]2CCC[C@@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)cn1 ZINC000096113513 560061359 /nfs/dbraw/zinc/06/13/59/560061359.db2.gz ZIYYJNXEZRTRBT-WIYYLYMNSA-N 1 0 460.525 2.792 40 0 biogenic,in-vitro JFABRO CCCS(=O)(=O)NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2c1cc(-c2ccc(OC)c(OC)c2)nn1C ZINC000008635511 565099561 /nfs/dbraw/zinc/09/95/61/565099561.db2.gz AWLFNZYGZVFONG-UHOSZYNNSA-N 1 0 462.616 2.612 40 0 biogenic,in-vitro JFABRO C[NH+](C)[C@@H]1CCN(C(=O)c2ncn3c2nccc3C2CCN(C(=O)c3ccsc3)CC2)C1 ZINC000096155726 569736700 /nfs/dbraw/zinc/73/67/00/569736700.db2.gz IFODOHGROOKUIM-GOSISDBHSA-N 1 0 452.584 2.587 40 0 JFABRO COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCC[N@@H+]1CCC[C@@H](C)C1 ZINC000223364907 569908907 /nfs/dbraw/zinc/90/89/07/569908907.db2.gz UUSKWHGUOCDWKJ-LJQANCHMSA-N 1 0 451.633 2.651 40 0 JFABRO CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)cc1 ZINC000224261183 569938469 /nfs/dbraw/zinc/93/84/69/569938469.db2.gz NPCLTFVSUOUOFY-IBGZPJMESA-N 1 0 480.030 2.998 40 0 JFABRO CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)c2)CC1 ZINC000224507699 569946646 /nfs/dbraw/zinc/94/66/46/569946646.db2.gz JMYZVAJURRQQQB-UHFFFAOYSA-N 1 0 491.057 2.802 40 0 JFABRO CN(C)S(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(F)cc1 ZINC000224672941 569953128 /nfs/dbraw/zinc/95/31/28/569953128.db2.gz JSKLOPSTOVIYRW-UHFFFAOYSA-N 1 0 462.591 2.741 40 0 JFABRO COc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1N1C(=O)CCC1=O ZINC000224701420 569954112 /nfs/dbraw/zinc/95/41/12/569954112.db2.gz AFADQDDUEWLWIU-UHFFFAOYSA-N 1 0 471.579 2.813 40 0 JFABRO CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000224856446 569960447 /nfs/dbraw/zinc/96/04/47/569960447.db2.gz WKFSVMXXCJJZLQ-QFIPXVFZSA-N 1 0 460.600 2.630 40 0 JFABRO C[C@@H](C(=O)NCCC[N@@H+]1CCc2ccccc2C1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000225818167 570023313 /nfs/dbraw/zinc/02/33/13/570023313.db2.gz BNRYRIVNVSLRSN-INIZCTEOSA-N 1 0 451.539 2.684 40 0 JFABRO CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CC1 ZINC000257203182 570108840 /nfs/dbraw/zinc/10/88/40/570108840.db2.gz AOYWCBGFWQZXMM-UHFFFAOYSA-N 1 0 479.577 2.881 40 0 JFABRO O=C(c1ccccc1OCCN1CCOCC1)N1CCOC[C@@H](Cc2cccc3n[nH]cc32)C1 ZINC000257205646 570109604 /nfs/dbraw/zinc/10/96/04/570109604.db2.gz AZZQWKRCLFHYEW-FQEVSTJZSA-N 1 0 464.566 2.605 40 0 JFABRO COCC(=O)N[C@@H]1C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@H](O)[C@H]1[N@H+](C)Cc1ccccc1 ZINC000257206437 570109883 /nfs/dbraw/zinc/10/98/83/570109883.db2.gz BDKIGZNVJPZBNO-WKDRNLAYSA-N 1 0 452.473 2.849 40 0 JFABRO Cc1cccnc1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257206967 570109978 /nfs/dbraw/zinc/10/99/78/570109978.db2.gz BFRDZTULWWUZKU-VWLOTQADSA-N 1 0 473.017 2.858 40 0 JFABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@@H]2c2ccccc2)cc1 ZINC000409059541 570113390 /nfs/dbraw/zinc/11/33/90/570113390.db2.gz QOGDLXNYIHUJNS-HTZJYPRQSA-O 1 0 460.510 2.729 40 0 JFABRO CC[NH+]1CCN(CC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)CC1 ZINC000257231207 570117375 /nfs/dbraw/zinc/11/73/75/570117375.db2.gz GFUHVHJTIOHFFV-BDYUSTAISA-N 1 0 492.664 2.969 40 0 JFABRO Cc1ccc2nccc(N3CCC(O)(CN(C)C(=O)c4ccc(OCCC[NH3+])cc4)CC3)c2n1 ZINC000257235549 570118766 /nfs/dbraw/zinc/11/87/66/570118766.db2.gz GYGJBJFMFGZELO-UHFFFAOYSA-N 1 0 463.582 2.769 40 0 JFABRO O=C(CN1CC[C@](O)(C[NH+]2CCC(F)(F)CC2)C1)Nc1ncc(Cc2ccccc2F)s1 ZINC000257247572 570122484 /nfs/dbraw/zinc/12/24/84/570122484.db2.gz IZNXNTHCZOOVBQ-NRFANRHFSA-N 1 0 468.545 2.979 40 0 JFABRO CC(=O)N[C@]12CN(CC(=O)NCc3ccccc3Cl)[C@H](c3ccccc3)[C@H]1CCN(C(C)=O)C2 ZINC000257248209 570122634 /nfs/dbraw/zinc/12/26/34/570122634.db2.gz JCQCCEJFQBIDEV-DNRSQYFGSA-N 1 0 483.012 2.756 40 0 JFABRO CC(=O)N1CCN(Cc2cccc(OCCn3cccn3)c2)C[C@](O)(COc2ccc(C)cc2)C1 ZINC000257270632 570129704 /nfs/dbraw/zinc/12/97/04/570129704.db2.gz MVAFIXJAUROBKT-HHHXNRCGSA-N 1 0 478.593 2.745 40 0 JFABRO CCn1c(=O)oc2cc(NC(=O)CN3CC[C@@]4(CCC[N@@H+]4Cc4ccccc4)[C@@H](O)C3)ccc21 ZINC000257270909 570129815 /nfs/dbraw/zinc/12/98/15/570129815.db2.gz MWDKOFKNQQNFPY-OZXSUGGESA-N 1 0 464.566 2.654 40 0 JFABRO 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569877859 /nfs/dbraw/zinc/87/78/59/569877859.db2.gz JRLXVQLCIHJNMV-RTBURBONSA-N 1 0 453.624 2.852 40 0 JFABRO CSc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1C(=O)N1CCOCC1 ZINC000224621124 569951076 /nfs/dbraw/zinc/95/10/76/569951076.db2.gz MPWNALZSJXERFI-UHFFFAOYSA-N 1 0 489.663 2.955 40 0 JFABRO CN1CCN(S(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2Cl)CC1 ZINC000224628989 569951468 /nfs/dbraw/zinc/95/14/68/569951468.db2.gz WWOJOSVKZXONCO-UHFFFAOYSA-N 1 0 491.057 2.802 40 0 JFABRO CCS(=O)(=O)N1C[C@@H](C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)Oc2ccccc21 ZINC000224674166 569953206 /nfs/dbraw/zinc/95/32/06/569953206.db2.gz PXLFACVDDMBGOQ-QHCPKHFHSA-N 1 0 457.596 2.906 40 0 JFABRO Cc1ccc2c(c1)O[C@@H](C(=O)NCc1cccc(C[NH+]3CCCCC3)c1)CN2S(C)(=O)=O ZINC000224683840 569953488 /nfs/dbraw/zinc/95/34/88/569953488.db2.gz HWDWMVDWRAUKSC-HSZRJFAPSA-N 1 0 457.596 2.824 40 0 JFABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 ZINC000224687969 569953600 /nfs/dbraw/zinc/95/36/00/569953600.db2.gz 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O=C1CN(CCCOc2ccc(C[NH+]3CCC(O)(COc4ccc(F)cc4)CC3)cc2)C(=O)N1 ZINC000257244998 570121542 /nfs/dbraw/zinc/12/15/42/570121542.db2.gz INRQRBPRIXYGFP-UHFFFAOYSA-N 1 0 471.529 2.552 40 0 JFABRO Cc1c(C)n(C[C@@H](O)C[N@@H+](C)Cc2ccc(OCC(=O)N3CCOCC3)cc2)c2ccccc12 ZINC000257245728 570121677 /nfs/dbraw/zinc/12/16/77/570121677.db2.gz IQVZYMIVIXHWHQ-QHCPKHFHSA-N 1 0 465.594 2.989 40 0 JFABRO O=C(CN1CC[C@@](O)(C[NH+]2CCC(F)(F)CC2)C1)Nc1ncc(Cc2ccccc2F)s1 ZINC000257247573 570122480 /nfs/dbraw/zinc/12/24/80/570122480.db2.gz IZNXNTHCZOOVBQ-OAQYLSRUSA-N 1 0 468.545 2.979 40 0 JFABRO CC(=O)N[C@]12CN(C(=O)C3(c4cccc(F)c4)CCOCC3)[C@H](c3ccccc3)[C@H]1CC[NH2+]C2 ZINC000257260846 570126517 /nfs/dbraw/zinc/12/65/17/570126517.db2.gz LERUMOZWVNLGGO-FKCDAAJZSA-N 1 0 465.569 2.942 40 0 JFABRO CN(C[C@@]1(O)CCN(c2ccnc3cccnc32)C1)C(=O)c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000257264809 570127925 /nfs/dbraw/zinc/12/79/25/570127925.db2.gz LWBYZPCWVUNBSG-MHZLTWQESA-N 1 0 475.593 2.818 40 0 JFABRO Cc1nc([C@@H]2CCCN2C(=O)CN(C)C2CC[NH+](C)CC2)ncc1C(=O)Nc1ccc(F)cc1 ZINC000257275139 570131152 /nfs/dbraw/zinc/13/11/52/570131152.db2.gz NOBHYDMOVZZLGE-QFIPXVFZSA-N 1 0 468.577 2.866 40 0 JFABRO O=C(CC[NH+]1CCCCCC1)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCOCC2)C1 ZINC000257297655 570137760 /nfs/dbraw/zinc/13/77/60/570137760.db2.gz RIHPENMNLZHCPE-UPVQGACJSA-N 1 0 457.615 2.798 40 0 JFABRO C[N@H+](Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@@]1(O)CCN(c2ccc(F)cn2)C1 ZINC000257300856 570138593 /nfs/dbraw/zinc/13/85/93/570138593.db2.gz RVYGYQYPNXFMAF-VWLOTQADSA-N 1 0 456.562 2.685 40 0 JFABRO O=C(CN1CC[C@](O)(C[NH+]2CCC(F)(F)CC2)C1)Nc1ncc(Cc2ccccc2)s1 ZINC000257307223 570140577 /nfs/dbraw/zinc/14/05/77/570140577.db2.gz SXSMJWZBKROTSO-NRFANRHFSA-N 1 0 450.555 2.840 40 0 JFABRO CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1ccccc1Cn1cccn1)C2 ZINC000257312421 570142243 /nfs/dbraw/zinc/14/22/43/570142243.db2.gz UNWKGWHENXHLLE-SLQPCKNISA-N 1 0 457.578 2.955 40 0 JFABRO O=C(CCCc1cn[nH]c1)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCc2ccccc2C1 ZINC000257316581 570143543 /nfs/dbraw/zinc/14/35/43/570143543.db2.gz VGEJAGFWSOEYEA-CIOIWQPASA-N 1 0 478.568 2.995 40 0 JFABRO CCn1c(=O)oc2cc(NC(=O)CN3CC[C@@]4(CCC[N@@H+]4CCc4ccccc4)[C@@H](O)C3)ccc21 ZINC000257325491 570146047 /nfs/dbraw/zinc/14/60/47/570146047.db2.gz WTDACCSORQJQHG-IGKIAQTJSA-N 1 0 478.593 2.697 40 0 JFABRO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)C2)cc1 ZINC000260888381 570161672 /nfs/dbraw/zinc/16/16/72/570161672.db2.gz AOLYJWVTHPTWBK-FQEVSTJZSA-N 1 0 456.612 2.786 40 0 JFABRO COc1ccc(OC)c(N([C@H](C)C(=O)NCc2ccccc2C[NH+]2CCCC2)S(C)(=O)=O)c1 ZINC000260902771 570162931 /nfs/dbraw/zinc/16/29/31/570162931.db2.gz VSVGIEDQZIQJSM-GOSISDBHSA-N 1 0 475.611 2.771 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)c2nc([C@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)CC1 ZINC000306128792 570178227 /nfs/dbraw/zinc/17/82/27/570178227.db2.gz HKQTYQRLAXZROF-HSZRJFAPSA-N 1 0 474.609 2.679 40 0 JFABRO O=C(NC1CCCC1)C1=NO[C@]2(C1)CN(c1ncc(F)cn1)CC[C@H]2[NH2+]Cc1ccccc1 ZINC000306133725 570178358 /nfs/dbraw/zinc/17/83/58/570178358.db2.gz MTVCURWSBRMNDX-ZJSXRUAMSA-N 1 0 452.534 2.558 40 0 JFABRO O=C(NC1CCCC1)N1CC[C@@H]([NH2+]Cc2ccccc2)[C@]2(CC(C(=O)N3CCCC3)=NO2)C1 ZINC000306135538 570178442 /nfs/dbraw/zinc/17/84/42/570178442.db2.gz OUFZGYUGCHMWQM-RDGATRHJSA-N 1 0 453.587 2.640 40 0 JFABRO C[NH+]1CCC(n2ncc3c2-c2ccccc2OC32CCN(C(=O)N3CCOCC3)CC2)CC1 ZINC000306144095 570178747 /nfs/dbraw/zinc/17/87/47/570178747.db2.gz YVXNXBJMGOUOFZ-UHFFFAOYSA-N 1 0 451.571 2.953 40 0 JFABRO C[NH+](C)CCNc1nc(Nc2ccccc2I)cc(-c2ccncc2)n1 ZINC000329022247 570182058 /nfs/dbraw/zinc/18/20/58/570182058.db2.gz OMSBJVUECCEYFS-UHFFFAOYSA-N 1 0 460.323 2.704 40 0 JFABRO O=c1c(NS(=O)(=O)c2ccc(Cl)cc2)ccc2n1C[C@H]1C[C@@H]2C[N@H+](C2CCOCC2)C1 ZINC000003841438 194363532 /nfs/dbraw/zinc/36/35/32/194363532.db2.gz NIKIBKPETRKEEB-JKSUJKDBSA-N 1 0 463.987 2.901 40 0 biogenic,in-vitro JFABRO COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000012602423 195047703 /nfs/dbraw/zinc/04/77/03/195047703.db2.gz AWDFXYUIPJHOCT-ACIOBRDBSA-N 1 0 455.624 2.742 40 0 biogenic,in-vitro JFABRO CC[NH+](CC)CCCNC(=S)N(CCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000006193102 520620231 /nfs/dbraw/zinc/62/02/31/520620231.db2.gz DVTMOGZTQDLIQX-UHFFFAOYSA-N 1 0 473.687 2.577 40 0 JFABRO CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCSC)[NH2+][C@]21C(=O)Nc2ccc(Br)cc21 ZINC000013572605 522107484 /nfs/dbraw/zinc/10/74/84/522107484.db2.gz HCIOYYUACOXVCD-CVCAGPEBSA-N 1 0 466.401 2.721 40 0 JFABRO COc1cc2cc(CN(Cc3cccnc3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2cc1OC ZINC000006135734 523059082 /nfs/dbraw/zinc/05/90/82/523059082.db2.gz SFEQBQMMKVWEPI-UHFFFAOYSA-N 1 0 469.611 2.769 40 0 JFABRO Cc1ccc(C)c(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(=O)(=O)N(C)C)c1 ZINC000044872292 524117177 /nfs/dbraw/zinc/11/71/77/524117177.db2.gz AAHXCJOYXZQQKZ-UHFFFAOYSA-N 1 0 458.628 2.828 40 0 JFABRO Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1S(=O)(=O)N1CCOCC1 ZINC000016781309 526186557 /nfs/dbraw/zinc/18/65/57/526186557.db2.gz ABTOWCVBKXWDOC-UHFFFAOYSA-N 1 0 471.623 2.932 40 0 JFABRO COc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H]([NH+]3CCC(Cc4ccccc4)CC3)[C@H]2O)c1 ZINC000012483533 526194034 /nfs/dbraw/zinc/19/40/34/526194034.db2.gz NVAFUFYKPZRWCK-UUFXTFJOSA-N 1 0 467.566 2.625 40 0 biogenic,in-vitro JFABRO COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CC[N@@H+]4CCC[C@H]4C3)c(=O)[nH]c2cc1OC ZINC000001222824 553934858 /nfs/dbraw/zinc/93/48/58/553934858.db2.gz NUGQPAPOYADQDD-CYFREDJKSA-N 1 0 493.612 2.906 40 0 JFABRO CC[NH+](CC)CCCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 ZINC000006193154 554517060 /nfs/dbraw/zinc/51/70/60/554517060.db2.gz WWSWQTVSHZCEMH-LJQANCHMSA-N 1 0 474.627 2.844 40 0 JFABRO CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@@H]([C@@H](C)O)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2C)cc1 ZINC000008994446 554854340 /nfs/dbraw/zinc/85/43/40/554854340.db2.gz VLLZQAAEDQPPCC-SDMYACPNSA-N 1 0 451.523 2.625 40 0 JFABRO O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000009063485 554881303 /nfs/dbraw/zinc/88/13/03/554881303.db2.gz VKJTZWZCKBIOIW-UHFFFAOYSA-N 1 0 461.559 2.697 40 0 JFABRO CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCSC)[NH2+][C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000009252986 555028102 /nfs/dbraw/zinc/02/81/02/555028102.db2.gz HCIOYYUACOXVCD-FIBZFJQZSA-N 1 0 466.401 2.721 40 0 JFABRO CC(C)[C@H](c1nnnn1C1CCCCC1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498796 555424685 /nfs/dbraw/zinc/42/46/85/555424685.db2.gz XQQCAIGGOIFSIE-HSZRJFAPSA-N 1 0 482.585 2.983 40 0 JFABRO CC(C)[C@@H](c1nnnn1C1CCCC1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498803 555424775 /nfs/dbraw/zinc/42/47/75/555424775.db2.gz XUVNKGOCHXGWJP-QHCPKHFHSA-N 1 0 482.585 2.983 40 0 JFABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCC2)c2ccc(C)cc2)cc1OC ZINC000013612534 555534728 /nfs/dbraw/zinc/53/47/28/555534728.db2.gz PDMXWHVDJWMXLV-UHFFFAOYSA-N 1 0 475.611 2.810 40 0 JFABRO CCC[NH+]1CCN([C@H](c2nnnn2C2CCCC2)c2cc3ccc(OC)cc3[nH]c2=O)CC1 ZINC000020080338 555629163 /nfs/dbraw/zinc/62/91/63/555629163.db2.gz IDKIAPWPOCADJQ-QFIPXVFZSA-N 1 0 451.575 2.755 40 0 JFABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCC2)c2ccccc2OC)cc1 ZINC000010450114 555716759 /nfs/dbraw/zinc/71/67/59/555716759.db2.gz VGQQWRWGHWBIMB-UHFFFAOYSA-N 1 0 461.584 2.501 40 0 JFABRO NC(=[NH2+])NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 ZINC000014951198 555841501 /nfs/dbraw/zinc/84/15/01/555841501.db2.gz KUWBXRGRMQZCSS-QHCPKHFHSA-N 1 0 473.577 2.589 40 0 in-vitro JFABRO CCCOc1ccc(N2C(=O)C[C@@H]([NH2+]C3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1 ZINC000015084318 555874352 /nfs/dbraw/zinc/87/43/52/555874352.db2.gz SXXXMRKWGPQHMU-JOCHJYFZSA-N 1 0 471.579 2.550 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(Cl)cc1 ZINC000022537038 555933873 /nfs/dbraw/zinc/93/38/73/555933873.db2.gz NLPUQGOTWIWXIT-SFTDATJTSA-N 1 0 454.958 2.864 40 0 JFABRO Cc1ccccc1N(CC(=O)NCCCN1CC[NH+](C)CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000022934830 555987470 /nfs/dbraw/zinc/98/74/70/555987470.db2.gz HFFIRDYDJDZUDC-UHFFFAOYSA-N 1 0 479.046 2.597 40 0 JFABRO Cc1ccc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000022934821 555987479 /nfs/dbraw/zinc/98/74/79/555987479.db2.gz QOYOEZVQAJZHQN-UHFFFAOYSA-N 1 0 479.046 2.597 40 0 JFABRO Cc1ccc(N(Cc2ccc(C(=O)NCCCN3CC[NH+](C)CC3)cc2)S(C)(=O)=O)cc1C ZINC000022935004 555987884 /nfs/dbraw/zinc/98/78/84/555987884.db2.gz PPWKMJYKBRFGDM-UHFFFAOYSA-N 1 0 472.655 2.637 40 0 JFABRO COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019220885 556335026 /nfs/dbraw/zinc/33/50/26/556335026.db2.gz MCHLLLLYOAWVMO-HSZRJFAPSA-N 1 0 465.602 2.509 40 0 JFABRO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CC[NH+](CC)CC3)cc2c1 ZINC000019527945 556351983 /nfs/dbraw/zinc/35/19/83/556351983.db2.gz BJOOHLPYVCIRSF-DEOSSOPVSA-N 1 0 491.571 2.828 40 0 JFABRO O=C(NCCC[N@@H+]1CCc2ccccc2C1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000029837975 556358749 /nfs/dbraw/zinc/35/87/49/556358749.db2.gz MJYYPMCQFSNLOK-UHFFFAOYSA-N 1 0 459.587 2.791 40 0 JFABRO COC(=O)C1=C(O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=[NH+][C@@H]1c1ccccc1 ZINC000019818080 556385006 /nfs/dbraw/zinc/38/50/06/556385006.db2.gz MVKGETZSXXGFTD-RBUKOAKNSA-N 1 0 460.456 2.844 40 0 JFABRO CCOC(=O)C1=C(COCCOCC[NH3+])NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000031418148 556396748 /nfs/dbraw/zinc/39/67/48/556396748.db2.gz VLTBMBOHGZAWIT-SFHVURJKSA-N 1 0 487.380 2.936 40 0 in-man JFABRO O=C(NCCC[N@@H+]1CCc2ccccc2C1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000032400191 556435018 /nfs/dbraw/zinc/43/50/18/556435018.db2.gz CTHLHPRGAVZSGE-OAQYLSRUSA-N 1 0 459.587 2.791 40 0 JFABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000032461905 556435727 /nfs/dbraw/zinc/43/57/27/556435727.db2.gz GCIBTXRJILUTIC-UHFFFAOYSA-N 1 0 478.014 2.887 40 0 JFABRO CC(=O)N1CCC([NH+]2CCC(O)(c3csc(CN4CCc5ccccc5C4)n3)CC2)CC1 ZINC000225425105 560043093 /nfs/dbraw/zinc/04/30/93/560043093.db2.gz NZEIJCLXJGXETD-UHFFFAOYSA-N 1 0 454.640 2.996 40 0 biogenic,in-vitro JFABRO COc1ccc(CNC(=O)[C@@H]2CCC[C@@H]([NH2+]Cc3ccc(OC)nc3)CN(C)C(=O)C2)cc1 ZINC000096113459 560061302 /nfs/dbraw/zinc/06/13/02/560061302.db2.gz ZUZPNPLHBCGMBW-NHCUHLMSSA-N 1 0 454.571 2.522 40 0 biogenic,in-vitro JFABRO CCN(CC)C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2cccc(OC(F)(F)F)c2)[N@@H+]1C ZINC000035442521 560079853 /nfs/dbraw/zinc/07/98/53/560079853.db2.gz JWKRHJJVRHWSNZ-DSKINZAPSA-N 1 0 470.536 2.607 40 0 biogenic,in-vitro JFABRO Cc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2ccc(F)cc2)[N@@H+]3C)cc1 ZINC000035442410 560080007 /nfs/dbraw/zinc/08/00/07/560080007.db2.gz UPDIQJDTZDXHOA-ARNLJNQMSA-N 1 0 452.574 2.604 40 0 biogenic,in-vitro JFABRO CN1CC[N@H+](Cc2ccccc2)C[C@@H]1c1nnc2ccc(C(=O)NCCc3ccccn3)cn21 ZINC000096156635 569736868 /nfs/dbraw/zinc/73/68/68/569736868.db2.gz AYZDTKRIECVLEU-HSZRJFAPSA-N 1 0 455.566 2.586 40 0 JFABRO Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1cccc(C[NH+]3CCCCC3)c1)O2 ZINC000038831856 569808619 /nfs/dbraw/zinc/80/86/19/569808619.db2.gz YOYRTLXOHZCHOW-QHCPKHFHSA-N 1 0 457.596 2.824 40 0 JFABRO CN1CCN(c2ncc(Sc3cccc(NC(=O)C[NH3+])c3)c(OCc3ccccc3)n2)CC1 ZINC000103254947 569834089 /nfs/dbraw/zinc/83/40/89/569834089.db2.gz LBJCUDZMNPAWPX-UHFFFAOYSA-N 1 0 464.595 2.856 40 0 JFABRO Cc1ccc(OCC(=O)NC2[NH2+]C(c3ccc(S(=O)(=O)N4CCOCC4)cc3)=CS2)cc1C ZINC000103466327 569835312 /nfs/dbraw/zinc/83/53/12/569835312.db2.gz IDGWEMGQRZOSSI-UHFFFAOYSA-N 1 0 488.611 2.601 40 0 JFABRO COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1OC ZINC000224539287 569947712 /nfs/dbraw/zinc/94/77/12/569947712.db2.gz DVAWCNZCVFSPRC-UHFFFAOYSA-N 1 0 475.611 2.627 40 0 JFABRO Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224688496 569953619 /nfs/dbraw/zinc/95/36/19/569953619.db2.gz BNSLVJTYTQWGTA-UHFFFAOYSA-N 1 0 484.666 2.847 40 0 JFABRO COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1OC ZINC000224702677 569954146 /nfs/dbraw/zinc/95/41/46/569954146.db2.gz SZTUIBUJAAGHBW-UHFFFAOYSA-N 1 0 475.611 2.627 40 0 JFABRO COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2ccccc2C[NH+]2CCCC2)S(C)(=O)=O)c1 ZINC000224793998 569957887 /nfs/dbraw/zinc/95/78/87/569957887.db2.gz VSVGIEDQZIQJSM-SFHVURJKSA-N 1 0 475.611 2.771 40 0 JFABRO C[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000224827237 569959367 /nfs/dbraw/zinc/95/93/67/569959367.db2.gz SLKFFOZQZGAMNW-LJQANCHMSA-N 1 0 487.622 2.915 40 0 JFABRO CCS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1ccc2c(c1)OCO2 ZINC000224828228 569959467 /nfs/dbraw/zinc/95/94/67/569959467.db2.gz NIAUUEMUZQMSGI-UHFFFAOYSA-N 1 0 473.595 2.874 40 0 JFABRO Cn1c2ccc(NC(=O)CN3CC[C@]4(CCCO4)[C@H](OCc4ccccc4)C3)cc2oc1=O ZINC000257205832 570109622 /nfs/dbraw/zinc/10/96/22/570109622.db2.gz BATUMDGAGIWCJF-RCZVLFRGSA-N 1 0 451.523 2.910 40 0 JFABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 ZINC000409056047 570111846 /nfs/dbraw/zinc/11/18/46/570111846.db2.gz QSUUVZAODSGVRN-UJYVDFKESA-O 1 0 478.500 2.868 40 0 JFABRO Cc1cc(CC(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2[N@H+](C)Cc2ccccc2)on1 ZINC000257214604 570112408 /nfs/dbraw/zinc/11/24/08/570112408.db2.gz CMPNKYHQWRDMTA-SDZTWWDVSA-N 1 0 453.514 2.862 40 0 JFABRO COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 ZINC000409057579 570112551 /nfs/dbraw/zinc/11/25/51/570112551.db2.gz HMIZVRIZRKKJNV-BJKOFHAPSA-O 1 0 461.517 2.916 40 0 JFABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3OC)[C@H]2c2ccc(OC)cc2)cc1 ZINC000409059892 570113653 /nfs/dbraw/zinc/11/36/53/570113653.db2.gz YIVULXXTBZFBRT-GZUHYISBSA-O 1 0 460.510 2.729 40 0 JFABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3OC)[C@H]2c2ccc(OC)cc2)cc1 ZINC000409059898 570113659 /nfs/dbraw/zinc/11/36/59/570113659.db2.gz YIVULXXTBZFBRT-PVTRQTPWSA-O 1 0 460.510 2.729 40 0 JFABRO CNC(=O)[C@H]1CN(CCc2ccccc2)CCN1C(=O)c1cccnc1Oc1ccc(C)nc1 ZINC000257234998 570118540 /nfs/dbraw/zinc/11/85/40/570118540.db2.gz GVYRROZRMPBOLX-HSZRJFAPSA-N 1 0 459.550 2.692 40 0 JFABRO CN(C[C@@]1(O)CCCN(c2ccnc3ccncc32)C1)C(=O)c1ccccc1OCC[NH+](C)C ZINC000257257246 570125404 /nfs/dbraw/zinc/12/54/04/570125404.db2.gz KOSUZVFMFHWQDX-SANMLTNESA-N 1 0 463.582 2.674 40 0 JFABRO CN(C[C@@]1(O)CCN(c2cccc3nccn32)C1)C(=O)c1cccc(OCC[NH+]2CCCC2)c1 ZINC000257280203 570132692 /nfs/dbraw/zinc/13/26/92/570132692.db2.gz OJYDFWDQRMXVEF-SANMLTNESA-N 1 0 463.582 2.522 40 0 JFABRO Cc1cnn(CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)c1 ZINC000257283211 570133550 /nfs/dbraw/zinc/13/35/50/570133550.db2.gz OXFRWKQPNSUSOQ-RUZDIDTESA-N 1 0 488.032 2.697 40 0 JFABRO COc1ccc(C[N@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)Cc2cccnc2)cc1 ZINC000257290370 570135691 /nfs/dbraw/zinc/13/56/91/570135691.db2.gz QCRWRBLHKLBZCM-KAHCWPQKSA-N 1 0 479.552 2.969 40 0 JFABRO Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3cccc(OCCC[NH3+])c3)C2)c2cnccc2n1 ZINC000257300934 570138753 /nfs/dbraw/zinc/13/87/53/570138753.db2.gz RWHKCOKNQAVLRH-AREMUKBSSA-N 1 0 463.582 2.769 40 0 JFABRO O=C(N1CC[C@](O)(C[NH+]2CCN(c3ccccc3)CC2)C1)C1(c2cccc(F)c2)CCOCC1 ZINC000257308979 570140951 /nfs/dbraw/zinc/14/09/51/570140951.db2.gz TYZHIDVMWLEFQL-SANMLTNESA-N 1 0 467.585 2.660 40 0 JFABRO COc1ccc(C[N@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2cocn2)cc1 ZINC000257311189 570141731 /nfs/dbraw/zinc/14/17/31/570141731.db2.gz UIICVAAPUFJRRR-LGKPFJOYSA-N 1 0 455.486 2.634 40 0 JFABRO C[N@@H+](Cc1ccc(OCCOCCO)cc1)C[C@@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257316787 570143445 /nfs/dbraw/zinc/14/34/45/570143445.db2.gz VGZJXQFHXSKBBB-GOSISDBHSA-N 1 0 467.488 2.936 40 0 JFABRO Cn1c(=O)c2ccc(C3CCN(C(=O)[C@@H]([NH3+])c4ccccc4)CC3)nc2n(Cc2ccccc2)c1=O ZINC000257329846 570147537 /nfs/dbraw/zinc/14/75/37/570147537.db2.gz XLTMGKGXGASUIZ-DEOSSOPVSA-N 1 0 483.572 2.550 40 0 JFABRO O[C@]1(CN2CCN(c3ccccc3)CC2)CC[N@H+](Cc2ccc(OCCn3cccn3)cc2)C1 ZINC000257340230 570150558 /nfs/dbraw/zinc/15/05/58/570150558.db2.gz ZFDNVPGVYFVORX-MHZLTWQESA-N 1 0 461.610 2.721 40 0 JFABRO COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCC[N@@H+]1CCC[C@H](C)C1 ZINC000260796108 570158315 /nfs/dbraw/zinc/15/83/15/570158315.db2.gz UUSKWHGUOCDWKJ-IBGZPJMESA-N 1 0 451.633 2.651 40 0 JFABRO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC[N@@H+]3CCc4ccccc4C3)C2)cc1 ZINC000260897527 570162450 /nfs/dbraw/zinc/16/24/50/570162450.db2.gz IXKNVIVGNNFILE-QHCPKHFHSA-N 1 0 455.624 2.960 40 0 JFABRO CC(C)C[NH+]1CCC2(CCCN(S(=O)(=O)c3ccccc3)[C@H]2CNC(=O)N(C)C)CC1 ZINC000306134914 570178365 /nfs/dbraw/zinc/17/83/65/570178365.db2.gz OBODVMCPZJHEMM-NRFANRHFSA-N 1 0 450.649 2.849 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)c2nc([C@H]3CCCN(C(=O)c4ccccc4)C3)n3ccccc23)CC1 ZINC000306135457 570178384 /nfs/dbraw/zinc/17/83/84/570178384.db2.gz ORHCMLYBPHMIRF-QHCPKHFHSA-N 1 0 488.636 2.721 40 0 JFABRO CC(C)C[NH+]1CCC2(CCCN(S(=O)(=O)c3ccccc3)[C@@H]2CNC(=O)N(C)C)CC1 ZINC000306134915 570178391 /nfs/dbraw/zinc/17/83/91/570178391.db2.gz OBODVMCPZJHEMM-OAQYLSRUSA-N 1 0 450.649 2.849 40 0 JFABRO C[NH+](C)CCNc1nc(Nc2ccc(I)cc2F)cc(-c2ccccn2)n1 ZINC000328967531 570179826 /nfs/dbraw/zinc/17/98/26/570179826.db2.gz CULULBFAVWRHJB-UHFFFAOYSA-N 1 0 478.313 2.843 40 0 JFABRO COc1ccccc1CNC(=O)[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 ZINC000003838701 123284923 /nfs/dbraw/zinc/28/49/23/123284923.db2.gz VKIUGXHPSPSGGL-KWOQKUFVSA-N 1 0 461.566 2.893 40 0 biogenic,in-vitro JFABRO O=C(N[C@@H]1CN(C(=O)NCc2ccccc2)CCC[C@H]1O)c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000015672127 291489873 /nfs/dbraw/zinc/48/98/73/291489873.db2.gz JLVBWSPKNZYHEV-JWQCQUIFSA-N 1 0 480.609 2.626 40 0 biogenic,in-vitro JFABRO COc1ccc(NC(=[NH2+])Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)c(OC)c1 ZINC000009935209 195027775 /nfs/dbraw/zinc/02/77/75/195027775.db2.gz YNWPARAAYONLSM-UHFFFAOYSA-N 1 0 479.526 2.514 40 0 JFABRO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](C)CSc2nc3ccccc3s2)CC1 ZINC000096306395 130056387 /nfs/dbraw/zinc/05/63/87/130056387.db2.gz UIWJWNBBPTYHSG-OAHLLOKOSA-N 1 0 499.666 2.603 40 0 JFABRO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(Cc3c(F)cccc3Cl)c2c(=O)[nH]c1=O ZINC000096306425 130056553 /nfs/dbraw/zinc/05/65/53/130056553.db2.gz BOMACUBHERXKED-UHFFFAOYSA-N 1 0 482.947 2.586 40 0 JFABRO CC[NH+](CC)CCN(CC(=O)N(C)Cc1ccccc1)C(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000016678206 520642059 /nfs/dbraw/zinc/64/20/59/520642059.db2.gz NPUWTVUPIVTWAS-UHFFFAOYSA-N 1 0 474.627 2.501 40 0 JFABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)NC[C@H]3CCCO3)cc2c1 ZINC000006196627 521284264 /nfs/dbraw/zinc/28/42/64/521284264.db2.gz FVXIAYNOOUMPMD-OAQYLSRUSA-N 1 0 458.628 2.878 40 0 JFABRO CN(C)S(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(F)cc1 ZINC000044874842 521958386 /nfs/dbraw/zinc/95/83/86/521958386.db2.gz HCLICKHEPBCJJH-UHFFFAOYSA-N 1 0 462.591 2.741 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)CC1 ZINC000044838834 523898244 /nfs/dbraw/zinc/89/82/44/523898244.db2.gz GNYGSXPFEJWVDR-UHFFFAOYSA-N 1 0 450.992 2.508 40 0 JFABRO COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000016102950 525041599 /nfs/dbraw/zinc/04/15/99/525041599.db2.gz ALOXMLUHSBKYPU-UHFFFAOYSA-N 1 0 487.622 2.632 40 0 JFABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000016506551 526657508 /nfs/dbraw/zinc/65/75/08/526657508.db2.gz IVJAPGAAGGWIIE-UHFFFAOYSA-N 1 0 457.596 2.623 40 0 JFABRO OC[C@@H]1O[C@H](C[NH2+]Cc2cccc(Cl)c2)[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O ZINC000020465483 527600826 /nfs/dbraw/zinc/60/08/26/527600826.db2.gz XTMSCOKPLFPWQV-WZYRSQIMSA-N 1 0 499.961 2.760 40 0 biogenic,in-vitro JFABRO C[NH+](C)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006198542 554519760 /nfs/dbraw/zinc/51/97/60/554519760.db2.gz VNTWEVVWUIQKOR-UHFFFAOYSA-N 1 0 496.589 2.814 40 0 JFABRO COc1ccc(NC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009062723 554880475 /nfs/dbraw/zinc/88/04/75/554880475.db2.gz PFUVAMFEVFUUIX-UHFFFAOYSA-N 1 0 491.585 2.706 40 0 JFABRO Cn1c2nc(N3CC[NH+](CCc4ccccc4)CC3)n(Cc3cccc4ccccc43)c2c(=O)[nH]c1=O ZINC000009291541 555065993 /nfs/dbraw/zinc/06/59/93/555065993.db2.gz LBAHGVPRFGETTE-UHFFFAOYSA-N 1 0 494.599 2.990 40 0 JFABRO COc1ccc(Cl)cc1N(CC(=O)NCCC[NH+](C)C)S(=O)(=O)c1ccc(C)cc1 ZINC000010111377 555622926 /nfs/dbraw/zinc/62/29/26/555622926.db2.gz RZPZIIYDHWCAAW-UHFFFAOYSA-N 1 0 453.992 2.920 40 0 JFABRO CCc1ccccc1N(CC(=O)NCCCN1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000022829510 555955836 /nfs/dbraw/zinc/95/58/36/555955836.db2.gz DIUJPZNWLJAKDD-UHFFFAOYSA-N 1 0 472.655 2.506 40 0 JFABRO COc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CC[NH+](C3CCCC3)CC2)c(OC)c1 ZINC000022929002 555980899 /nfs/dbraw/zinc/98/08/99/555980899.db2.gz KTWILKWYLMIZCO-NFBKMPQASA-N 1 0 456.591 2.519 40 0 JFABRO S=C(NCCCN1CC[NH+](CCCNC(=S)NC2CCCCC2)CC1)NC1CCCCC1 ZINC000022942328 555992765 /nfs/dbraw/zinc/99/27/65/555992765.db2.gz BKLSIPDWRWVQLY-UHFFFAOYSA-N 1 0 482.808 2.978 40 0 JFABRO O=C(NCC[NH+]1CCCCC1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 ZINC000026113847 556244857 /nfs/dbraw/zinc/24/48/57/556244857.db2.gz ZAQODTWNGFGVLM-OAQYLSRUSA-N 1 0 463.987 2.898 40 0 JFABRO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CC[NH+](CC)CC3)cc2c1 ZINC000019527944 556351974 /nfs/dbraw/zinc/35/19/74/556351974.db2.gz BJOOHLPYVCIRSF-XMMPIXPASA-N 1 0 491.571 2.828 40 0 JFABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccccc2)c2cc3ccc(C)c(C)c3[nH]c2=O)CC1 ZINC000019826528 556397051 /nfs/dbraw/zinc/39/70/51/556397051.db2.gz JYWWSEKJVVYKKH-DEOSSOPVSA-N 1 0 457.582 2.907 40 0 JFABRO CCOc1cc(C[NH2+]CCc2ccccc2)cc(I)c1OCC(N)=O ZINC000036612919 569777930 /nfs/dbraw/zinc/77/79/30/569777930.db2.gz SRDAIJBMXCMTKA-UHFFFAOYSA-N 1 0 454.308 2.886 40 0 JFABRO CC(C)(C)c1cc(NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)[n+](-c2ccccc2)[nH]1 ZINC000101407487 569796906 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O=C(c1ccccc1OCCN1CCOCC1)N1CCOC[C@H](Cc2cccc3n[nH]cc32)C1 ZINC000257205647 570109555 /nfs/dbraw/zinc/10/95/55/570109555.db2.gz AZZQWKRCLFHYEW-HXUWFJFHSA-N 1 0 464.566 2.605 40 0 JFABRO CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)C3(Cc4ccccc4)CC[NH+](C)CC3)CC2)n1 ZINC000257211708 570111587 /nfs/dbraw/zinc/11/15/87/570111587.db2.gz CAANPUUJKPRHFO-UHFFFAOYSA-N 1 0 463.626 2.979 40 0 JFABRO Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCCN2C(=O)CN(C)C2CC[NH+](C)CC2)n1 ZINC000257216522 570113040 /nfs/dbraw/zinc/11/30/40/570113040.db2.gz CUWPGOVAXLZEOO-JOCHJYFZSA-N 1 0 480.613 2.756 40 0 JFABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000409059530 570113400 /nfs/dbraw/zinc/11/34/00/570113400.db2.gz RXTWSFKMBGXAGJ-DQEYMECFSA-O 1 0 473.553 2.786 40 0 JFABRO CN(C[C@@]1(O)CCCN(c2ccnc3ccncc32)C1)C(=O)c1ccc(OCC[NH+](C)C)cc1 ZINC000257224579 570115367 /nfs/dbraw/zinc/11/53/67/570115367.db2.gz FCJOVTFUYNPLQR-SANMLTNESA-N 1 0 463.582 2.674 40 0 JFABRO Cc1cc(C(=O)N2[C@@H]3CCC[C@@H]4[NH2+][C@@H](C[C@@]43C)[C@@H]2Cc2ccccc2)nc(N2CCOCC2)n1 ZINC000257228534 570116608 /nfs/dbraw/zinc/11/66/08/570116608.db2.gz FUFHUQRCDXMHAX-CPASSRBFSA-N 1 0 461.610 2.978 40 0 JFABRO CNc1cc(C)nc([C@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCOCC3)C2)n1 ZINC000257229975 570116999 /nfs/dbraw/zinc/11/69/99/570116999.db2.gz GAEQDWPIDLNNOE-RUZDIDTESA-N 1 0 453.587 2.732 40 0 JFABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000409074577 570119463 /nfs/dbraw/zinc/11/94/63/570119463.db2.gz VONMPFUIQURPDM-PZIHNSNCSA-O 1 0 490.536 2.737 40 0 JFABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000409074580 570119472 /nfs/dbraw/zinc/11/94/72/570119472.db2.gz VONMPFUIQURPDM-SMAHKZHFSA-O 1 0 490.536 2.737 40 0 JFABRO C[NH+]1CCC(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)CC1 ZINC000257239643 570120074 /nfs/dbraw/zinc/12/00/74/570120074.db2.gz HQFPOGNMMQFLRR-UGKGYDQZSA-N 1 0 464.006 2.527 40 0 JFABRO 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COc1ccc(NC(C)=O)cc1CNC(=O)C[N@H+]1C[C@H]2[C@@H](C1)CCC[C@@H]2Cc1cncnc1 ZINC000257265857 570128191 /nfs/dbraw/zinc/12/81/91/570128191.db2.gz MAQOXGHAJNMQEJ-TXTKFYIRSA-N 1 0 451.571 2.651 40 0 JFABRO CC(C)[NH+]1CCC(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCOCC3)C2)CC1 ZINC000257292768 570136386 /nfs/dbraw/zinc/13/63/86/570136386.db2.gz QMWZNVRBIISMDH-UPVQGACJSA-N 1 0 457.615 2.652 40 0 JFABRO CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)[C@@]2(CCCc3ccncc3)CCC[N@H+](C)C2)C1 ZINC000257296086 570137264 /nfs/dbraw/zinc/13/72/64/570137264.db2.gz RBEHDBKKENRGLB-SVBPBHIXSA-N 1 0 463.626 2.818 40 0 JFABRO CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)[C@]2(CCCc3ccncc3)CCC[N@H+](C)C2)C1 ZINC000257296087 570137277 /nfs/dbraw/zinc/13/72/77/570137277.db2.gz RBEHDBKKENRGLB-SXOMAYOGSA-N 1 0 463.626 2.818 40 0 JFABRO Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(OCCC[NH3+])cc3)C2)c2cnccc2n1 ZINC000257303110 570139370 /nfs/dbraw/zinc/13/93/70/570139370.db2.gz SFUYGZQNCSPPRO-AREMUKBSSA-N 1 0 463.582 2.769 40 0 JFABRO 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C[NH+](C)CCNc1nc(Nc2ccccc2I)cc(C(F)(F)F)n1 ZINC000329060306 570183314 /nfs/dbraw/zinc/18/33/14/570183314.db2.gz WLGAVLQJCOKGAJ-UHFFFAOYSA-N 1 0 451.234 2.661 40 0 JFABRO CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CC[NH+](C)CC2)cc1 ZINC000408576308 570205935 /nfs/dbraw/zinc/20/59/35/570205935.db2.gz XEEDHCXZZCLKOT-UHFFFAOYSA-N 1 0 456.568 2.751 40 0 JFABRO S=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+]1CCSCC1)Nc1ccc(-n2cccn2)cc1 ZINC000020503879 126115367 /nfs/dbraw/zinc/11/53/67/126115367.db2.gz RQMMLYCEWHZUAD-CNNODRBYSA-N 1 0 456.685 2.918 40 0 biogenic,in-vitro JFABRO COc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@H+](C3CCN(C(C)=O)CC3)C2)cc1 ZINC000004236304 194385311 /nfs/dbraw/zinc/38/53/11/194385311.db2.gz GFCAXESWBRTQAK-AZUAARDMSA-N 1 0 464.566 2.539 40 0 biogenic,in-vitro JFABRO COc1ccc(-c2cn(C[C@H]3C[C@@H]4CC[N@@H+]3C[C@@H]4C(=O)NCc3ccccc3OC)nn2)cc1 ZINC000012601890 195047109 /nfs/dbraw/zinc/04/71/09/195047109.db2.gz ZZWPJAHLSOTZFL-WPYKKVEZSA-N 1 0 461.566 2.989 40 0 biogenic,in-vitro JFABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1ccc(Cl)cc1 ZINC000020637073 195191682 /nfs/dbraw/zinc/19/16/82/195191682.db2.gz RACYRPGIENXBMK-FGZHOGPDSA-N 1 0 498.967 2.593 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccc(C)cc1 ZINC000020674537 195199419 /nfs/dbraw/zinc/19/94/19/195199419.db2.gz QLIABDGPLYWBSH-FGZHOGPDSA-N 1 0 450.539 2.532 40 0 JFABRO CC(=O)N1CCc2cc([C@H](O)C[N@H+]3[C@@H]4CC[C@H]3CC(O)(c3ccc5c(c3)OCO5)C4)ccc21 ZINC000057774474 195360134 /nfs/dbraw/zinc/36/01/34/195360134.db2.gz PYGZACYHCWQSAK-WTIKXFBWSA-N 1 0 450.535 2.872 40 0 JFABRO CC(=O)N1CCc2cc([C@@H](O)C[N@H+]3[C@@H]4CC[C@H]3CC(O)(c3ccc5c(c3)OCO5)C4)ccc21 ZINC000057774479 195360368 /nfs/dbraw/zinc/36/03/68/195360368.db2.gz PYGZACYHCWQSAK-KRTKHCGQSA-N 1 0 450.535 2.872 40 0 JFABRO CC[NH+](CC)CCCNC(=S)N(CCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000006193093 520620093 /nfs/dbraw/zinc/62/00/93/520620093.db2.gz UPVYMAYAOZEJNE-UHFFFAOYSA-N 1 0 487.714 2.886 40 0 JFABRO CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1CCC[NH+](C)C)c1ccccc1 ZINC000004411514 520721972 /nfs/dbraw/zinc/72/19/72/520721972.db2.gz DWXUGYPLMNEURH-UHFFFAOYSA-N 1 0 482.610 2.980 40 0 JFABRO COC(=O)c1ccccc1NC(=S)N(CC[NH+](C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006135740 522284699 /nfs/dbraw/zinc/28/46/99/522284699.db2.gz CAULZZQHLARBFJ-UHFFFAOYSA-N 1 0 482.562 2.804 40 0 JFABRO COc1ccccc1N1CC[NH+](C[C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2cccs2)CC1 ZINC000008635627 524558332 /nfs/dbraw/zinc/55/83/32/524558332.db2.gz LSBCMCFCLIEAFZ-PCCBWWKXSA-N 1 0 490.695 2.568 40 0 biogenic,in-vitro JFABRO NC(=O)C1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(CSc3ccccc3)on2)CC1 ZINC000012482011 526855217 /nfs/dbraw/zinc/85/52/17/526855217.db2.gz KLJDDQYMLWQGJJ-OALUTQOASA-N 1 0 456.612 2.849 40 0 biogenic,in-vitro JFABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)NCc1cccnc1 ZINC000012483010 527124912 /nfs/dbraw/zinc/12/49/12/527124912.db2.gz NMCCWZZMDPQHMB-ZEQRLZLVSA-N 1 0 488.636 2.867 40 0 biogenic,in-vitro JFABRO Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CC[N@@H+]4CCC[C@H]4C3)cc2c1 ZINC000000930091 553867559 /nfs/dbraw/zinc/86/75/59/553867559.db2.gz NGGZVTMQNDYRRX-URXFXBBRSA-N 1 0 455.566 2.741 40 0 JFABRO CC[NH+](CC)CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1 ZINC000009831256 555532778 /nfs/dbraw/zinc/53/27/78/555532778.db2.gz RWMFMSXFGWBQKL-UHFFFAOYSA-N 1 0 460.582 2.873 40 0 JFABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccccc2)c2cc3cc(C)cc(C)c3[nH]c2=O)CC1 ZINC000019940297 555558237 /nfs/dbraw/zinc/55/82/37/555558237.db2.gz AIROIYAWDGZBFN-DEOSSOPVSA-N 1 0 457.582 2.907 40 0 JFABRO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CC[NH+](CC)CC3)cc2c1 ZINC000019941442 555560626 /nfs/dbraw/zinc/56/06/26/555560626.db2.gz MSOAOHLVJQFVGB-DEOSSOPVSA-N 1 0 475.572 2.991 40 0 JFABRO COc1ccc(N(CC(=O)NCCC[NH+]2CCCCC2)S(=O)(=O)c2ccccc2)cc1OC ZINC000013673954 555565519 /nfs/dbraw/zinc/56/55/19/555565519.db2.gz KVYHQKJAYRDTIF-UHFFFAOYSA-N 1 0 475.611 2.891 40 0 JFABRO COc1ccc(N(CC(=O)NCCC[NH+]2CCCC2)S(=O)(=O)c2ccccc2)cc1OC ZINC000013675491 555566542 /nfs/dbraw/zinc/56/65/42/555566542.db2.gz ZMWZEUZYGVRIAB-UHFFFAOYSA-N 1 0 461.584 2.501 40 0 JFABRO COc1cccc2c1cc1c(=O)n(CC(=O)NCCC[N@@H+]3CCc4ccccc4C3)nc(C)n12 ZINC000009971723 555570217 /nfs/dbraw/zinc/57/02/17/555570217.db2.gz GOUGTXGDFYIOAP-UHFFFAOYSA-N 1 0 459.550 2.531 40 0 JFABRO COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019973141 555575321 /nfs/dbraw/zinc/57/53/21/555575321.db2.gz FKRYJFWETOASBZ-DEOSSOPVSA-N 1 0 479.629 2.818 40 0 JFABRO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2([NH2+][C@H]3CC(C)C)c3ccccc3N(C)C2=O)cc1 ZINC000015305409 555894815 /nfs/dbraw/zinc/89/48/15/555894815.db2.gz NSMSESWCYLWENI-IFXCNKOCSA-N 1 0 460.534 2.640 40 0 JFABRO C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2)CC1 ZINC000015613274 555919218 /nfs/dbraw/zinc/91/92/18/555919218.db2.gz ALXGRFJSUHYSMN-GOSISDBHSA-N 1 0 460.575 2.617 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1 ZINC000022707122 555943684 /nfs/dbraw/zinc/94/36/84/555943684.db2.gz OQNDVMAPWQDFQC-LEWJYISDSA-N 1 0 470.957 2.877 40 0 JFABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2ccc(Cl)cc2)cc1 ZINC000022829521 555955803 /nfs/dbraw/zinc/95/58/03/555955803.db2.gz UAVGALGMOHZFLZ-UHFFFAOYSA-N 1 0 479.046 2.597 40 0 JFABRO COc1cc([C@@H](c2nnnn2Cc2ccco2)N2CC[NH+](C3CCCC3)CC2)cc(OC)c1OC ZINC000022929603 555981989 /nfs/dbraw/zinc/98/19/89/555981989.db2.gz MKMKUXAPCGTYNK-QHCPKHFHSA-N 1 0 482.585 2.990 40 0 JFABRO CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)cc1)[NH2+][C@]21C(=O)Nc2ccc(Br)cc21 ZINC000016022174 556114684 /nfs/dbraw/zinc/11/46/84/556114684.db2.gz QSTHZYIDJKOOMJ-HCRVJICOSA-N 1 0 498.377 2.916 40 0 JFABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc(C)ccc3[nH]c2=O)CC1 ZINC000019527936 556351894 /nfs/dbraw/zinc/35/18/94/556351894.db2.gz GSVQYOJQURLVLV-HSZRJFAPSA-N 1 0 461.545 2.737 40 0 JFABRO O=C(NCc1ccccc1C[NH+]1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000030555730 556366951 /nfs/dbraw/zinc/36/69/51/556366951.db2.gz HKXORVZXIGABLR-UHFFFAOYSA-N 1 0 478.014 2.887 40 0 JFABRO CN(Cc1ccccc1)C(=O)[C@H]1O[C@H](CC[NH+]2CCN(Cc3ccccc3)CC2)CC[C@@H]1O ZINC000030878604 556386159 /nfs/dbraw/zinc/38/61/59/556386159.db2.gz UGUXZMOUYOXRIW-GSDHBNRESA-N 1 0 451.611 2.761 40 0 biogenic,in-vitro JFABRO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000032462132 556435755 /nfs/dbraw/zinc/43/57/55/556435755.db2.gz OHJRVFAWDWGEIQ-UHFFFAOYSA-N 1 0 457.596 2.542 40 0 JFABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2cccc(C)c2OC)c1 ZINC000057313753 569596738 /nfs/dbraw/zinc/59/67/38/569596738.db2.gz WVSHJKCQOJPZTN-UHFFFAOYSA-N 1 0 456.568 2.669 40 0 JFABRO C[NH2+][C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 ZINC000084725109 569709585 /nfs/dbraw/zinc/70/95/85/569709585.db2.gz WZRFLSDVFPIXOV-OZOXKJRCSA-N 1 0 498.653 2.808 40 0 JFABRO CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@@H]([C@@H](C)O)[NH2+][C@]23C(=O)Nc2c3ccc(C)c2C)cc1 ZINC000035877570 569719906 /nfs/dbraw/zinc/71/99/06/569719906.db2.gz JKOSDNYQCOIACX-SDMYACPNSA-N 1 0 451.523 2.625 40 0 JFABRO COc1ccc(NC(=O)C2CC[NH+](Cc3ccccc3C)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000039755439 569811387 /nfs/dbraw/zinc/81/13/87/569811387.db2.gz KBRISXNGPZGRKT-UHFFFAOYSA-N 1 0 487.622 2.875 40 0 JFABRO Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000105346637 569852851 /nfs/dbraw/zinc/85/28/51/569852851.db2.gz PQBZPXSNEYDBOO-FRGLDDCUSA-N 1 0 474.344 2.603 40 0 JFABRO COC(=O)[C@]1(c2ccccc2)OP2([NH+](C)C)(OCCN2C)O[C@]1(C(=O)OC)c1ccccc1 ZINC000105408176 569853004 /nfs/dbraw/zinc/85/30/04/569853004.db2.gz LAEAKQNFEZGNHD-GOTSBHOMSA-N 1 0 476.466 2.822 40 0 JFABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCO)c(C)n1CCC[NH+]1CCOCC1 ZINC000223612309 569917913 /nfs/dbraw/zinc/91/79/13/569917913.db2.gz GPJQSKLHOMSIFE-PKTZIBPZSA-N 1 0 457.644 2.577 40 0 JFABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCO)c(C)n1CCC[NH+]1CCOCC1 ZINC000223612256 569917934 /nfs/dbraw/zinc/91/79/34/569917934.db2.gz GPJQSKLHOMSIFE-DHIUTWEWSA-N 1 0 457.644 2.577 40 0 JFABRO COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000223680411 569919844 /nfs/dbraw/zinc/91/98/44/569919844.db2.gz CVCLAIOBAYJVNZ-UHFFFAOYSA-N 1 0 475.611 2.990 40 0 JFABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2)C1 ZINC000224239538 569937647 /nfs/dbraw/zinc/93/76/47/569937647.db2.gz IZPNKDLFHLVJQL-LJQANCHMSA-N 1 0 459.612 2.978 40 0 JFABRO Cc1ccc(C[NH+]2CCC(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1 ZINC000224247286 569938019 /nfs/dbraw/zinc/93/80/19/569938019.db2.gz USHABKSUPMBTJS-UHFFFAOYSA-N 1 0 459.612 2.653 40 0 JFABRO Cc1cccc(C[NH+]2CCC(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)CC2)c1 ZINC000224247203 569938047 /nfs/dbraw/zinc/93/80/47/569938047.db2.gz BCEBXVDLSOSTTQ-UHFFFAOYSA-N 1 0 459.612 2.653 40 0 JFABRO Cc1ccc(C)c(N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(=O)(=O)N(C)C)c1 ZINC000224615866 569950907 /nfs/dbraw/zinc/95/09/07/569950907.db2.gz WGCRVSJOHPKCDD-UHFFFAOYSA-N 1 0 458.628 2.828 40 0 JFABRO COc1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)cc1OC ZINC000224654201 569952363 /nfs/dbraw/zinc/95/23/63/569952363.db2.gz MXDAIVUERFMFRX-UHFFFAOYSA-N 1 0 475.611 2.772 40 0 JFABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000224688254 569953606 /nfs/dbraw/zinc/95/36/06/569953606.db2.gz ZBMAHKADDGQTKM-UHFFFAOYSA-N 1 0 457.596 2.623 40 0 JFABRO CN1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2Cl)CC1 ZINC000224793186 569957877 /nfs/dbraw/zinc/95/78/77/569957877.db2.gz GJBQBABFWZVARZ-UHFFFAOYSA-N 1 0 491.057 2.802 40 0 JFABRO C[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000224827195 569959406 /nfs/dbraw/zinc/95/94/06/569959406.db2.gz SLKFFOZQZGAMNW-IBGZPJMESA-N 1 0 487.622 2.915 40 0 JFABRO Cc1ccc2c(c1)O[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)CN2S(C)(=O)=O ZINC000224838215 569959782 /nfs/dbraw/zinc/95/97/82/569959782.db2.gz SATGZZDULYAAMY-QHCPKHFHSA-N 1 0 457.596 2.824 40 0 JFABRO CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)cc2)CC1 ZINC000224842263 569959915 /nfs/dbraw/zinc/95/99/15/569959915.db2.gz KTJZRAQSKBCKQI-UHFFFAOYSA-N 1 0 484.666 2.680 40 0 JFABRO Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)[C@]2(C[NH3+])NC(=O)OC(C)(C)C)cc1 ZINC000242543520 570053840 /nfs/dbraw/zinc/05/38/40/570053840.db2.gz KDLJEIGSIQCGMX-MZKRTTBSSA-N 1 0 460.552 2.886 40 0 JFABRO COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@@H]34)C2=O)cc1OC ZINC000252550867 570083347 /nfs/dbraw/zinc/08/33/47/570083347.db2.gz SZJRKITVRBMKNW-ACRUOGEOSA-N 1 0 486.613 2.532 40 0 JFABRO O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccc(F)cc4)C[C@@H]13)O2 ZINC000253407470 570097297 /nfs/dbraw/zinc/09/72/97/570097297.db2.gz WMFUUBKBGGECOR-FIXSFTCYSA-N 1 0 481.568 2.989 40 0 JFABRO Cc1cc(N2CCC(O)(CN(C)C(=O)c3ccc(OCCC[NH3+])cc3)CC2)c2cnccc2n1 ZINC000257202761 570108677 /nfs/dbraw/zinc/10/86/77/570108677.db2.gz ANHOSOCVIDCSOE-UHFFFAOYSA-N 1 0 463.582 2.769 40 0 JFABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 ZINC000409056038 570111819 /nfs/dbraw/zinc/11/18/19/570111819.db2.gz QSUUVZAODSGVRN-QNFOJNSQSA-O 1 0 478.500 2.868 40 0 JFABRO COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 ZINC000409056042 570111828 /nfs/dbraw/zinc/11/18/28/570111828.db2.gz QSUUVZAODSGVRN-RCJLJJIKSA-O 1 0 478.500 2.868 40 0 JFABRO CCN1C[C@H](c2cc(N3CC[NH+](C)CC3)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O ZINC000257214176 570112364 /nfs/dbraw/zinc/11/23/64/570112364.db2.gz CKXCYSUCIJOBSQ-MRXNPFEDSA-N 1 0 481.988 2.723 40 0 JFABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 ZINC000409057580 570112548 /nfs/dbraw/zinc/11/25/48/570112548.db2.gz HMIZVRIZRKKJNV-DNQXCXABSA-O 1 0 461.517 2.916 40 0 JFABRO Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@@H]2CCCCN2C(=O)CN(C)C2CC[NH+](C)CC2)n1 ZINC000257216523 570113075 /nfs/dbraw/zinc/11/30/75/570113075.db2.gz CUWPGOVAXLZEOO-QFIPXVFZSA-N 1 0 480.613 2.756 40 0 JFABRO CN(C[C@]1(O)CCCN(c2ccnc3ccncc32)C1)C(=O)c1ccc(OCC[NH+](C)C)cc1 ZINC000257224578 570115394 /nfs/dbraw/zinc/11/53/94/570115394.db2.gz FCJOVTFUYNPLQR-AREMUKBSSA-N 1 0 463.582 2.674 40 0 JFABRO C[NH+](C)CCC1CCN(C(=O)c2c(O)ccc3c2O[C@@H]2C[C@H]4C[C@H](C4(C)C)[C@]2(O)[C@H]3O)CC1 ZINC000257230623 570117240 /nfs/dbraw/zinc/11/72/40/570117240.db2.gz GDDAUNYGKMBQJP-OCMFATBGSA-N 1 0 458.599 2.788 40 0 JFABRO COc1ccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)CN4CCN(C)CC4)C[C@@H]32)cc1OC ZINC000257246213 570122032 /nfs/dbraw/zinc/12/20/32/570122032.db2.gz ITCHCZINZRLQMB-TWJOJJKGSA-N 1 0 492.664 2.768 40 0 JFABRO CN(C[C@@]1(O)CCN(c2cccc3nccn32)C1)C(=O)c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000257264460 570127765 /nfs/dbraw/zinc/12/77/65/570127765.db2.gz LUMKRMWSJDVMPG-MHZLTWQESA-N 1 0 477.609 2.912 40 0 JFABRO Cc1nc([C@H]2CCCN2C(=O)CN(C)C2CC[NH+](C)CC2)ncc1C(=O)Nc1ccc(F)cc1 ZINC000257275138 570131172 /nfs/dbraw/zinc/13/11/72/570131172.db2.gz NOBHYDMOVZZLGE-JOCHJYFZSA-N 1 0 468.577 2.866 40 0 JFABRO Cc1cc(C(=O)N2CCOC[C@@H](Cc3cccc4n[nH]cc43)C2)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257280848 570132997 /nfs/dbraw/zinc/13/29/97/570132997.db2.gz OMQWQPIRFRGCQK-IBGZPJMESA-N 1 0 462.598 2.976 40 0 JFABRO COc1ccc(C2(C(=O)N3CC[C@@](O)(C[N@H+](C)Cc4ccc(F)cc4)C3)CCOCC2)cc1 ZINC000257281386 570133184 /nfs/dbraw/zinc/13/31/84/570133184.db2.gz OOYJQVRFHHAMQM-RUZDIDTESA-N 1 0 456.558 2.978 40 0 JFABRO CCCCC(=O)N1CCO[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257281817 570133257 /nfs/dbraw/zinc/13/32/57/570133257.db2.gz ORDKETYCRCONCR-HSZRJFAPSA-N 1 0 451.995 2.671 40 0 JFABRO Cc1nn(C)c(C)c1NC(=O)CN1CC[N@H+](Cc2ccccc2)C[C@@H](Cc2cc(N(C)C)ncn2)C1 ZINC000257287403 570134891 /nfs/dbraw/zinc/13/48/91/570134891.db2.gz PPVAOZLYYVWLHR-HSZRJFAPSA-N 1 0 490.656 2.508 40 0 JFABRO O=C(c1ccc(-n2cccn2)nc1)N1CC[N@H+](Cc2ccccc2)C[C@@H](Cc2cnccn2)C1 ZINC000257297053 570137653 /nfs/dbraw/zinc/13/76/53/570137653.db2.gz RFOXNNZNHOGHEB-JOCHJYFZSA-N 1 0 453.550 2.874 40 0 JFABRO O=C(N1CC[C@@](O)(C[NH+]2CCN(c3ccccc3)CC2)C1)C1(c2cccc(F)c2)CCOCC1 ZINC000257308978 570141027 /nfs/dbraw/zinc/14/10/27/570141027.db2.gz TYZHIDVMWLEFQL-AREMUKBSSA-N 1 0 467.585 2.660 40 0 JFABRO O=C(COc1ccc(C[N@H+]2CCC[C@](O)(COc3ccccc3F)CC2)cc1)N1CCOCC1 ZINC000257313718 570142563 /nfs/dbraw/zinc/14/25/63/570142563.db2.gz UTULLFUEGVUYNQ-AREMUKBSSA-N 1 0 472.557 2.859 40 0 JFABRO Cc1nccn1Cc1cccc(C(=O)N2CC[C@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)c1 ZINC000257317592 570143831 /nfs/dbraw/zinc/14/38/31/570143831.db2.gz VKKPXIIRWVLYOR-MHZLTWQESA-N 1 0 459.594 2.639 40 0 JFABRO Cn1c(=O)c2ccc(C3CCN(C(=O)[C@H]([NH3+])c4ccccc4)CC3)nc2n(Cc2ccccc2)c1=O ZINC000257329847 570147471 /nfs/dbraw/zinc/14/74/71/570147471.db2.gz XLTMGKGXGASUIZ-XMMPIXPASA-N 1 0 483.572 2.550 40 0 JFABRO O[C@@]1(CN2CCN(c3ccccc3)CC2)CC[N@H+](Cc2ccc(OCCn3cccn3)cc2)C1 ZINC000257340229 570150416 /nfs/dbraw/zinc/15/04/16/570150416.db2.gz ZFDNVPGVYFVORX-HHHXNRCGSA-N 1 0 461.610 2.721 40 0 JFABRO CNC(=O)[C@H]1CN(C(=O)C2(Cc3ccccc3F)CC[NH+](C)CC2)CCN1Cc1ccccc1 ZINC000257343632 570151456 /nfs/dbraw/zinc/15/14/56/570151456.db2.gz ZTULELWSZDXCJN-XMMPIXPASA-N 1 0 466.601 2.539 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)c2nc(-c3ccn(Cc4cccnc4)c3)n3ccccc23)CC1 ZINC000306124130 570177997 /nfs/dbraw/zinc/17/79/97/570177997.db2.gz BGWLGMFHKJFDNM-UHFFFAOYSA-N 1 0 457.582 2.613 40 0 JFABRO CC(C)Oc1ccc(C[NH+]2CCC3(Cn4c(nn(-c5ccccc5)c(=O)c4=O)N3C)CC2)cc1 ZINC000306126372 570178113 /nfs/dbraw/zinc/17/81/13/570178113.db2.gz DTQRENSSSOVMKH-UHFFFAOYSA-N 1 0 461.566 2.666 40 0 JFABRO CC(C)C[NH+]1CCC2(CCCN(C(=O)Cc3cccc(F)c3)[C@@H]2CNS(C)(=O)=O)CC1 ZINC000306126245 570178115 /nfs/dbraw/zinc/17/81/15/570178115.db2.gz DQRMUMRCRRFNIP-OAQYLSRUSA-N 1 0 453.624 2.647 40 0 JFABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)C=Cc2ccc(OC)cc2)c1 ZINC000408573269 570205192 /nfs/dbraw/zinc/20/51/92/570205192.db2.gz NGCKJUGAHCHGHV-IZZDOVSWSA-N 1 0 468.579 2.760 40 0 JFABRO O=C(N[C@@H]1CN(C(=O)Nc2ccccc2)CCC[C@H]1O)c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000015672132 291489884 /nfs/dbraw/zinc/48/98/84/291489884.db2.gz ANUAKUVUEVOTOV-DNQXCXABSA-N 1 0 466.582 2.948 40 0 biogenic,in-vitro JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1cccc(Cl)c1 ZINC000020801741 195227079 /nfs/dbraw/zinc/22/70/79/195227079.db2.gz ADNOSCDUMCWCOZ-SFTDATJTSA-N 1 0 470.957 2.877 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1cccc(Cl)c1 ZINC000020801636 195227136 /nfs/dbraw/zinc/22/71/36/195227136.db2.gz ZXGNTUJHCMVOBF-VXKWHMMOSA-N 1 0 498.967 2.593 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1cccc(C)c1 ZINC000020801514 195227160 /nfs/dbraw/zinc/22/71/60/195227160.db2.gz VNZYXPQXYKZOCE-YADHBBJMSA-N 1 0 450.539 2.532 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@@H]1c1cccc(Cl)c1 ZINC000020801735 195227275 /nfs/dbraw/zinc/22/72/75/195227275.db2.gz ADNOSCDUMCWCOZ-LEWJYISDSA-N 1 0 470.957 2.877 40 0 JFABRO Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H]2CC[N@@H+]([C@@H](C)c3ccccc3)C2)C1 ZINC000058218806 195374005 /nfs/dbraw/zinc/37/40/05/195374005.db2.gz IMGRHYGUGBKSGT-IOMROCGXSA-N 1 0 460.600 2.644 40 0 JFABRO CCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CC[NH+](C)CC2)c1 ZINC000021595295 195317526 /nfs/dbraw/zinc/31/75/26/195317526.db2.gz YOCHLBSERIUIJO-UHFFFAOYSA-N 1 0 456.568 2.751 40 0 JFABRO COC(=O)[C@H]1[C@H]2C(Cl)=C[C@@]3([C@H]4Cc5ccc(OC)c6c5[C@@]3(CC[N@H+]4C)[C@]2(C)O6)[C@H]1C(=O)OC ZINC000096316393 130059182 /nfs/dbraw/zinc/05/91/82/130059182.db2.gz XZOGQYPZQYHJLG-GXFGQNLFSA-N 1 0 473.953 2.675 40 0 biogenic,in-vitro JFABRO Cc1cc(C)cc(OCC(=O)NC2[NH2+]C(c3ccc(S(=O)(=O)N4CCOCC4)cc3)=CS2)c1 ZINC000103466324 130637946 /nfs/dbraw/zinc/63/79/46/130637946.db2.gz SNFREKZGPJFGSN-UHFFFAOYSA-N 1 0 488.611 2.601 40 0 JFABRO CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3ccccc3CN3CCOCC3)c4=O)C2)CC1 ZINC000020503683 519510691 /nfs/dbraw/zinc/51/06/91/519510691.db2.gz WLGRGOGJTIXJGZ-LADGPHEKSA-N 1 0 490.648 2.778 40 0 biogenic,in-vitro JFABRO CC[NH+](CC)CCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000006193096 520620387 /nfs/dbraw/zinc/62/03/87/520620387.db2.gz DLIDKIZYCLCWMQ-UHFFFAOYSA-N 1 0 487.714 2.886 40 0 JFABRO C[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000044874656 524206028 /nfs/dbraw/zinc/20/60/28/524206028.db2.gz RQMDIRNWOZNIRX-IBGZPJMESA-N 1 0 487.622 2.915 40 0 JFABRO O=[N+]1c2ccccc2N(O)[C@H](CSc2nc3ccccc3[nH]2)[C@H]1CSc1nc2ccccc2[nH]1 ZINC000016525102 526390723 /nfs/dbraw/zinc/39/07/23/526390723.db2.gz BDCZXDLXAXXNER-FGZHOGPDSA-N 1 0 488.598 2.752 40 0 JFABRO O=C(Nc1ccc(C2=[NH+]CCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)c([O-])c1 ZINC000001691513 553982949 /nfs/dbraw/zinc/98/29/49/553982949.db2.gz OZYBJHNPMDHBSF-UHFFFAOYSA-N 1 0 468.517 2.596 40 0 JFABRO COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1CCC[NH+](C)C ZINC000006878661 554560185 /nfs/dbraw/zinc/56/01/85/554560185.db2.gz YEEAGRGEWIJMIF-UHFFFAOYSA-N 1 0 454.556 2.809 40 0 JFABRO CCCCN1C(=O)[C@H]2[C@@H](Cc3ccc(O)cc3)[NH2+][C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O ZINC000008995717 554856290 /nfs/dbraw/zinc/85/62/90/554856290.db2.gz FUUWESJRHWQYMX-KCOOYEKVSA-N 1 0 453.926 2.809 40 0 JFABRO CC[NH+]1CCC(C(=O)NC2CCCC2)(N(C(=O)CCC(=O)Nc2cc(C)on2)C2CC2)CC1 ZINC000013471075 555402434 /nfs/dbraw/zinc/40/24/34/555402434.db2.gz RFJQLKCCYGHUFY-UHFFFAOYSA-N 1 0 459.591 2.606 40 0 JFABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498791 555424807 /nfs/dbraw/zinc/42/48/07/555424807.db2.gz LSNWWZRXRQLVTE-NRFANRHFSA-N 1 0 470.574 2.623 40 0 JFABRO Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)C3(c4nnnn4C(C)(C)C)CC[NH+](C)CC3)cc2c1 ZINC000013510445 555482294 /nfs/dbraw/zinc/48/22/94/555482294.db2.gz OKRGISANLATWGS-UHFFFAOYSA-N 1 0 481.645 2.692 40 0 JFABRO COCCn1nnnc1C1(N(Cc2ccco2)Cc2cc3cc(C)ccc3[nH]c2=O)CC[NH+](C)CC1 ZINC000013510449 555482557 /nfs/dbraw/zinc/48/25/57/555482557.db2.gz GVCPMTXCHFLUKH-UHFFFAOYSA-N 1 0 491.596 2.686 40 0 JFABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(OC)cc2)c2cc3ccc(C)c(C)c3[nH]c2=O)CC1 ZINC000019941509 555560655 /nfs/dbraw/zinc/56/06/55/555560655.db2.gz KFWPPPJZXCFJNX-RUZDIDTESA-N 1 0 487.608 2.915 40 0 JFABRO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N3CC[NH+](CC)CC3)cc2c1 ZINC000020080547 555629492 /nfs/dbraw/zinc/62/94/92/555629492.db2.gz RSQZSFLIQAIFJH-OAQYLSRUSA-N 1 0 453.591 2.785 40 0 JFABRO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CC[N@@H+]4CCC[C@@H]4C3)cc2c1 ZINC000020082387 555630989 /nfs/dbraw/zinc/63/09/89/555630989.db2.gz VTVZYZKXLPNBMT-RDGATRHJSA-N 1 0 469.593 2.995 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000022829483 555955367 /nfs/dbraw/zinc/95/53/67/555955367.db2.gz ZQIFLFNQVOHZFP-UHFFFAOYSA-N 1 0 499.464 2.942 40 0 JFABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2ccccc2Cl)cc1 ZINC000022935081 555987678 /nfs/dbraw/zinc/98/76/78/555987678.db2.gz IUMCSSAESBXQTE-UHFFFAOYSA-N 1 0 479.046 2.597 40 0 JFABRO CSc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2ccc(C)cc2)cc1 ZINC000022934947 555987979 /nfs/dbraw/zinc/98/79/79/555987979.db2.gz AYHRVJNWOHCCLG-UHFFFAOYSA-N 1 0 490.695 2.666 40 0 JFABRO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCCN3CC[NH+](C)CC3)ccc2C)c1 ZINC000022935265 555988119 /nfs/dbraw/zinc/98/81/19/555988119.db2.gz DNQBAHWDUDRQEQ-UHFFFAOYSA-N 1 0 458.628 2.780 40 0 JFABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cccc(C)c3[nH]c2=O)CC1 ZINC000019527978 556351909 /nfs/dbraw/zinc/35/19/09/556351909.db2.gz ZBEWFLXYKDZBRJ-HSZRJFAPSA-N 1 0 461.545 2.737 40 0 JFABRO COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CC[N@@H+]4CCC[C@@H]4C3)cc2c1 ZINC000019563384 556354151 /nfs/dbraw/zinc/35/41/51/556354151.db2.gz SHVMWJFIWXFMQV-AUSIDOKSSA-N 1 0 463.586 2.898 40 0 JFABRO CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCC[NH+](C)C)C[C@H]2C(C)C)cc1 ZINC000030880263 556386448 /nfs/dbraw/zinc/38/64/48/556386448.db2.gz VHQKHOSAVBDUEO-HFMPRLQTSA-N 1 0 492.686 2.846 40 0 biogenic,in-vitro JFABRO COC(=O)c1cccc(CN2C[C@@H]3C[C@@H](O)C[N@@H+]3C3(CN(Cc4cnc5ccccc5c4)C3)C2)c1 ZINC000514289477 560032651 /nfs/dbraw/zinc/03/26/51/560032651.db2.gz LXUQPYRDRZJKBL-LOSJGSFVSA-N 1 0 472.589 2.527 40 0 biogenic,in-vitro JFABRO COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)[NH3+])c1 ZINC000040406065 563140167 /nfs/dbraw/zinc/14/01/67/563140167.db2.gz MOFIOVCNCFPDJY-LBPRGKRZSA-N 1 0 481.500 2.855 40 0 JFABRO COc1ccccc1CNC(=O)[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2Cn1cc(CN(C)Cc2ccccc2)nn1 ZINC000008298998 565093378 /nfs/dbraw/zinc/09/33/78/565093378.db2.gz CBZGBAXJLMNPOD-DFCKQENNSA-N 1 0 488.636 2.946 40 0 biogenic,in-vitro JFABRO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@@H]1N2C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000033734558 569632687 /nfs/dbraw/zinc/63/26/87/569632687.db2.gz XWCIQMFTPBSYFN-FRSOLWMCSA-N 1 0 481.618 2.864 40 0 JFABRO C[NH+](C)[C@H]1CCN(C(=O)c2ncn3c2nccc3C2CCN(C(=O)c3ccsc3)CC2)C1 ZINC000096155727 569736665 /nfs/dbraw/zinc/73/66/65/569736665.db2.gz IFODOHGROOKUIM-SFHVURJKSA-N 1 0 452.584 2.587 40 0 JFABRO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCCN1[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000101342846 569793739 /nfs/dbraw/zinc/79/37/39/569793739.db2.gz NPAYUIISMDEQGJ-JYISGYRJSA-N 1 0 455.873 2.919 40 0 JFABRO COc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1C(=O)N1CCOCC1 ZINC000044874467 569839715 /nfs/dbraw/zinc/83/97/15/569839715.db2.gz JLKNBAMFPGPAGW-UHFFFAOYSA-N 1 0 487.622 2.632 40 0 JFABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc2c(c1)OCCO2 ZINC000044874353 569839725 /nfs/dbraw/zinc/83/97/25/569839725.db2.gz RKZYGJGRKAIJJK-UHFFFAOYSA-N 1 0 473.595 2.526 40 0 JFABRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)C1 ZINC000216187114 569877888 /nfs/dbraw/zinc/87/78/88/569877888.db2.gz JRLXVQLCIHJNMV-OALUTQOASA-N 1 0 453.624 2.852 40 0 JFABRO Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@@]2(C[NH3+])NC(=O)OC(C)(C)C)cc1 ZINC000218169116 569882917 /nfs/dbraw/zinc/88/29/17/569882917.db2.gz KDLJEIGSIQCGMX-TXTKFYIRSA-N 1 0 460.552 2.886 40 0 JFABRO COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223684587 569919878 /nfs/dbraw/zinc/91/98/78/569919878.db2.gz HIZKQVLLSVWWGK-ZEQRLZLVSA-N 1 0 485.654 2.758 40 0 JFABRO Cc1ccccc1C[NH+]1CCC(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)CC1 ZINC000224247126 569938026 /nfs/dbraw/zinc/93/80/26/569938026.db2.gz UIJTVISVUQABDX-UHFFFAOYSA-N 1 0 459.612 2.653 40 0 JFABRO C[C@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000224613820 569950828 /nfs/dbraw/zinc/95/08/28/569950828.db2.gz VIZXCKALFBBUPD-GOSISDBHSA-N 1 0 473.595 2.525 40 0 JFABRO COc1ccc(N([C@@H](C)C(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(C)(=O)=O)cc1OC ZINC000224629873 569951443 /nfs/dbraw/zinc/95/14/43/569951443.db2.gz YBSPGQMYCHCCGL-SFHVURJKSA-N 1 0 475.611 2.771 40 0 JFABRO CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc2c(c1)OCCO2 ZINC000224665219 569952773 /nfs/dbraw/zinc/95/27/73/569952773.db2.gz XOFSNCRFDLSRPJ-UHFFFAOYSA-N 1 0 473.595 2.526 40 0 JFABRO C[C@@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000224669847 569953044 /nfs/dbraw/zinc/95/30/44/569953044.db2.gz AKGQMQPKKCNPNX-IBGZPJMESA-N 1 0 487.622 2.915 40 0 JFABRO Cc1ccc2c(c1)O[C@H](C(=O)NCc1cccc(C[NH+]3CCCCC3)c1)CN2S(C)(=O)=O ZINC000224683885 569953475 /nfs/dbraw/zinc/95/34/75/569953475.db2.gz HWDWMVDWRAUKSC-QHCPKHFHSA-N 1 0 457.596 2.824 40 0 JFABRO COc1ccc(N([C@@H](C)C(=O)NCc2ccccc2C[NH+]2CCCC2)S(C)(=O)=O)cc1OC ZINC000224794063 569957895 /nfs/dbraw/zinc/95/78/95/569957895.db2.gz CNDRJPOJNQUFIE-SFHVURJKSA-N 1 0 475.611 2.771 40 0 JFABRO CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000224856402 569960415 /nfs/dbraw/zinc/96/04/15/569960415.db2.gz WKFSVMXXCJJZLQ-JOCHJYFZSA-N 1 0 460.600 2.630 40 0 JFABRO Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC[N@@H+]3CCc4ccccc4C3)C2)cc1 ZINC000225526974 570002666 /nfs/dbraw/zinc/00/26/66/570002666.db2.gz IXKNVIVGNNFILE-HSZRJFAPSA-N 1 0 455.624 2.960 40 0 JFABRO CCCN1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NCC[NH+]2CCCC2)C(=O)C1 ZINC000253396450 570096080 /nfs/dbraw/zinc/09/60/80/570096080.db2.gz DUZKNLPFOFTZBN-JZODFCAHSA-N 1 0 482.669 2.914 40 0 JFABRO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](C1CCOCC1)CC2=O)NC1CC1 ZINC000253406523 570097277 /nfs/dbraw/zinc/09/72/77/570097277.db2.gz URBFORSHFTYPKZ-ICUQECBGSA-N 1 0 467.610 2.750 40 0 JFABRO CC1CC[NH+](CC(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)CC1 ZINC000257206884 570109997 /nfs/dbraw/zinc/10/99/97/570109997.db2.gz BFHZDVRRCPNMCP-SANMLTNESA-N 1 0 475.605 2.794 40 0 JFABRO CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)C[NH+]3CCCC3)CC2)CC1 ZINC000257216477 570113078 /nfs/dbraw/zinc/11/30/78/570113078.db2.gz CUQSVEDGPXDDSS-UHFFFAOYSA-N 1 0 477.049 2.588 40 0 JFABRO CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCCC(=O)N2CCNC(=O)C2(C)C)n1 ZINC000257222580 570114785 /nfs/dbraw/zinc/11/47/85/570114785.db2.gz DTVRDXAIHCYWEM-FQEVSTJZSA-N 1 0 480.613 2.962 40 0 JFABRO CC(C)(C)C1CC[NH+]([C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)CCn2cncn2)CC1 ZINC000257236994 570119210 /nfs/dbraw/zinc/11/92/10/570119210.db2.gz HETQLZLJFDRHRZ-HTDNTCHWSA-N 1 0 473.593 2.631 40 0 JFABRO Cc1ccc2nccc(N3CCC(O)(CN(C)C(=O)c4cccc(OCCC[NH3+])c4)CC3)c2n1 ZINC000257242469 570120896 /nfs/dbraw/zinc/12/08/96/570120896.db2.gz ICRXFRVHCHUFKZ-UHFFFAOYSA-N 1 0 463.582 2.769 40 0 JFABRO CN(C[C@]1(O)CCCN(c2ccnc3ccncc32)C1)C(=O)c1ccccc1OCC[NH+](C)C ZINC000257257245 570125443 /nfs/dbraw/zinc/12/54/43/570125443.db2.gz KOSUZVFMFHWQDX-AREMUKBSSA-N 1 0 463.582 2.674 40 0 JFABRO CC(=O)Nc1cc(NC(=O)CN2CC[C@@H]3[C@@H](c4ccccc4)[N@H+](C)C[C@]3(NC(C)=O)C2)ccc1C ZINC000257269424 570129443 /nfs/dbraw/zinc/12/94/43/570129443.db2.gz MPXFKEGEMIPTER-MVNQZMKCSA-N 1 0 477.609 2.775 40 0 JFABRO COc1cccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)CN4CCN(C)CC4)C[C@@H]32)c1 ZINC000257270638 570129683 /nfs/dbraw/zinc/12/96/83/570129683.db2.gz MVAROTUGPGCQLB-ZONZVBGPSA-N 1 0 462.638 2.759 40 0 JFABRO C[N@H+]1[C@@H]2CCCC[C@@H]3N(C(=O)CNC(=O)c4cncc(O)c4)[C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1 ZINC000257271804 570130207 /nfs/dbraw/zinc/13/02/07/570130207.db2.gz MZWCBTHNBULWSN-RTCYWULBSA-N 1 0 462.594 2.992 40 0 JFABRO CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)[C@@]2(CCCc3cccnc3)CCC[N@H+](C)C2)C1 ZINC000257278738 570132283 /nfs/dbraw/zinc/13/22/83/570132283.db2.gz ODLKCMOMRSLAOH-RRPNLBNLSA-N 1 0 463.626 2.818 40 0 JFABRO CN1C(=O)C2(C[C@@H]1Cc1ccc(F)cc1)CC[NH+](Cc1ccnc(N3CCOCC3)n1)CC2 ZINC000257282687 570133557 /nfs/dbraw/zinc/13/35/57/570133557.db2.gz OUVBFCLQNWQKHF-QFIPXVFZSA-N 1 0 453.562 2.508 40 0 JFABRO CC(=O)N[C@]12CN(C(=O)c3ccnc(-c4cnn(C)c4)c3)[C@H](c3ccccc3)[C@H]1CC[N@@H+](C)C2 ZINC000257291833 570136115 /nfs/dbraw/zinc/13/61/15/570136115.db2.gz QIUNFVPYKCGRKW-QIGHUWCUSA-N 1 0 458.566 2.506 40 0 JFABRO Cc1ccc(C(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCN(C)CC3)CC2)cn1 ZINC000257298444 570137891 /nfs/dbraw/zinc/13/78/91/570137891.db2.gz RLPWOKDPRIPNFY-UHFFFAOYSA-N 1 0 450.583 2.856 40 0 JFABRO Cn1ccnc1COc1ccc(C[N@@H+]2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257307116 570140568 /nfs/dbraw/zinc/14/05/68/570140568.db2.gz SXHGVMDVVPZUDJ-HHHXNRCGSA-N 1 0 461.610 2.758 40 0 JFABRO Cn1ccnc1COc1ccc(C[N@@H+]2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257307117 570140580 /nfs/dbraw/zinc/14/05/80/570140580.db2.gz SXHGVMDVVPZUDJ-MHZLTWQESA-N 1 0 461.610 2.758 40 0 JFABRO CNC(=O)c1cccc([C@H]2CN(C(=O)C3(c4ccc(OC)cc4)CCOCC3)CCN2C)c1 ZINC000257326656 570146547 /nfs/dbraw/zinc/14/65/47/570146547.db2.gz WYCKWFBXHRXIIN-HSZRJFAPSA-N 1 0 451.567 2.618 40 0 JFABRO COC(C)(C)C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1 ZINC000257328207 570146961 /nfs/dbraw/zinc/14/69/61/570146961.db2.gz XEPNKFDLMUXJLJ-PXNSSMCTSA-N 1 0 451.995 2.525 40 0 JFABRO CC(=O)N[C@]12CN(C(=O)c3cccc(Nc4ncccn4)c3)[C@H](c3ccccc3)[C@H]1CC[NH2+]C2 ZINC000257328686 570147059 /nfs/dbraw/zinc/14/70/59/570147059.db2.gz XGSBQLCKCGHBIZ-JQYIIUTOSA-N 1 0 456.550 2.902 40 0 JFABRO NC(=[NH2+])SCC(=O)N(Cc1ccccc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000261526761 570170472 /nfs/dbraw/zinc/17/04/72/570170472.db2.gz JLLZEAWTZULIJK-INIZCTEOSA-N 1 0 475.368 2.736 40 0 JFABRO CC(C)C[NH+]1CCC2(CCCN(C(=O)Cc3cccc(F)c3)[C@H]2CNS(C)(=O)=O)CC1 ZINC000306126244 570178094 /nfs/dbraw/zinc/17/80/94/570178094.db2.gz DQRMUMRCRRFNIP-NRFANRHFSA-N 1 0 453.624 2.647 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)c2nc([C@@H]3CCCN(C(=O)c4ccccc4)C3)n3ccccc23)CC1 ZINC000306135456 570178346 /nfs/dbraw/zinc/17/83/46/570178346.db2.gz ORHCMLYBPHMIRF-HSZRJFAPSA-N 1 0 488.636 2.721 40 0 JFABRO COc1cc(NC(=[NH2+])Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)cc(OC)c1 ZINC000009938404 195028481 /nfs/dbraw/zinc/02/84/81/195028481.db2.gz XOFCWHXZDJWSQZ-UHFFFAOYSA-N 1 0 479.526 2.514 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(Cl)c3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1 ZINC000020636950 195191826 /nfs/dbraw/zinc/19/18/26/195191826.db2.gz DIWVLPSUNRJOQI-LEWJYISDSA-N 1 0 470.957 2.877 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1ccc(Cl)cc1 ZINC000020637080 195191998 /nfs/dbraw/zinc/19/19/98/195191998.db2.gz RACYRPGIENXBMK-YADHBBJMSA-N 1 0 498.967 2.593 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1cccc(Cl)c1 ZINC000020801723 195227065 /nfs/dbraw/zinc/22/70/65/195227065.db2.gz NYKRTIRQGUPYBL-LEWJYISDSA-N 1 0 470.957 2.877 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@H]1c1cccc(Cl)c1 ZINC000020801622 195227228 /nfs/dbraw/zinc/22/72/28/195227228.db2.gz YSIUJLDNRJIBJY-RTWAWAEBSA-N 1 0 454.958 2.864 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1cccc(Cl)c1 ZINC000020801633 195227238 /nfs/dbraw/zinc/22/72/38/195227238.db2.gz ZXGNTUJHCMVOBF-YADHBBJMSA-N 1 0 498.967 2.593 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1cccc(Cl)c1 ZINC000020801721 195227258 /nfs/dbraw/zinc/22/72/58/195227258.db2.gz NYKRTIRQGUPYBL-NHCUHLMSSA-N 1 0 470.957 2.877 40 0 JFABRO CCc1nn(CC(=O)NCCC[N@@H+]2CCc3ccccc3C2)c(=O)c2cc3c(cccc3OC)n21 ZINC000020862806 195233966 /nfs/dbraw/zinc/23/39/66/195233966.db2.gz BPMOGSRUORMQRD-UHFFFAOYSA-N 1 0 473.577 2.785 40 0 JFABRO COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@@H]([NH2+]CCc3c[nH]c4ccc(Cl)cc34)C2=O)c1 ZINC000021123135 195279564 /nfs/dbraw/zinc/27/95/64/195279564.db2.gz VWWBQQHGUZWZKB-HXUWFJFHSA-N 1 0 483.908 2.859 40 0 JFABRO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](C)CSc2nc3ccccc3s2)CC1 ZINC000096306396 130056343 /nfs/dbraw/zinc/05/63/43/130056343.db2.gz UIWJWNBBPTYHSG-HNNXBMFYSA-N 1 0 499.666 2.603 40 0 JFABRO CC(C)(C)OC(=O)C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@@H]1CC[N@@H+]1CCC[C@H]1C(N)=O ZINC000020462807 518797687 /nfs/dbraw/zinc/79/76/87/518797687.db2.gz YESDNQJNAFCNFN-WDSOQIARSA-N 1 0 479.021 2.885 40 0 biogenic,in-vitro JFABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)NCCCN1CCOCC1 ZINC000006193275 520646645 /nfs/dbraw/zinc/64/66/45/520646645.db2.gz NTXHRUKTQBTIIV-UHFFFAOYSA-N 1 0 487.714 2.886 40 0 JFABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)NC[C@@H]1CCCO1 ZINC000006193312 520647093 /nfs/dbraw/zinc/64/70/93/520647093.db2.gz GAFRYFXEYBCUQH-IBGZPJMESA-N 1 0 476.643 2.743 40 0 JFABRO CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]([C@@H](C)O)[NH2+][C@]23C(=O)Nc2c3ccc(C)c2C)cc1 ZINC000008971698 521508695 /nfs/dbraw/zinc/50/86/95/521508695.db2.gz JKOSDNYQCOIACX-XHGXUTKZSA-N 1 0 451.523 2.625 40 0 JFABRO C[NH+](C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCc1ccccc1 ZINC000006198570 521749562 /nfs/dbraw/zinc/74/95/62/521749562.db2.gz XJRAHZJFCHAHJK-UHFFFAOYSA-N 1 0 452.580 2.738 40 0 JFABRO CN1C(=O)[C@]23C[C@@H]4C(C)(C)[C@@]5(C[C@@]41C[N@@H+]2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 ZINC000014637262 523728081 /nfs/dbraw/zinc/72/80/81/523728081.db2.gz UVZZDDLIOJPDKX-ZFXPIMNVSA-N 1 0 493.604 2.796 40 0 biogenic,in-vitro JFABRO C[C@@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000044872120 524204598 /nfs/dbraw/zinc/20/45/98/524204598.db2.gz FFQUTEVRGRMBHF-SFHVURJKSA-N 1 0 473.595 2.525 40 0 JFABRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)C1 ZINC000020495501 525383370 /nfs/dbraw/zinc/38/33/70/525383370.db2.gz VVQLZHUIJDKLQZ-KDURUIRLSA-N 1 0 453.624 2.852 40 0 JFABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+](C)C)c2ccc(Br)cc2)cc1 ZINC000013612285 525506239 /nfs/dbraw/zinc/50/62/39/525506239.db2.gz BNNSAQQBXFTQNS-UHFFFAOYSA-N 1 0 454.390 2.631 40 0 JFABRO CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NC(=O)c5ccc(F)cc5)c43)C2)CC1 ZINC000008300411 554565916 /nfs/dbraw/zinc/56/59/16/554565916.db2.gz KGBXPUZQVHVTND-PKOBYXMFSA-N 1 0 452.530 2.670 40 0 biogenic,in-vitro JFABRO Cc1cccc(C[NH+]2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCCc3ccccc3)CC2)c1 ZINC000009291333 555065825 /nfs/dbraw/zinc/06/58/25/555065825.db2.gz JOWUQOUNVLDNQJ-UHFFFAOYSA-N 1 0 472.593 2.687 40 0 JFABRO COc1ccccc1N1CCN(C(=O)C[NH+]2CCC(n3nnc4cc(F)ccc43)CC2)CC1 ZINC000013561717 555494867 /nfs/dbraw/zinc/49/48/67/555494867.db2.gz BKXMVRXXMHHFDT-UHFFFAOYSA-N 1 0 452.534 2.565 40 0 JFABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(OC)cc2)c2cc3ccc(C)cc3[nH]c2=O)CC1 ZINC000019941482 555560587 /nfs/dbraw/zinc/56/05/87/555560587.db2.gz JITMIYTXAKLDNW-DEOSSOPVSA-N 1 0 473.581 2.607 40 0 JFABRO COc1cccc2c1cc1c(=O)n(CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)nc(C)n12 ZINC000009971698 555570023 /nfs/dbraw/zinc/57/00/23/555570023.db2.gz BVVQUDRZRKZHIT-UHFFFAOYSA-N 1 0 459.550 2.747 40 0 JFABRO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CC[N@@H+]4CCC[C@@H]4C3)cc2c1 ZINC000020082384 555630883 /nfs/dbraw/zinc/63/08/83/555630883.db2.gz VTVZYZKXLPNBMT-RCZVLFRGSA-N 1 0 469.593 2.995 40 0 JFABRO O=C(NCCC[NH+]1CCCC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 ZINC000020104606 555637147 /nfs/dbraw/zinc/63/71/47/555637147.db2.gz QIKLFFVXOBDJFI-UHFFFAOYSA-N 1 0 472.449 2.593 40 0 JFABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCC2)c2ccc(F)cc2)cc1OC ZINC000010450122 555716781 /nfs/dbraw/zinc/71/67/81/555716781.db2.gz GOQFHFBVVSPEEL-UHFFFAOYSA-N 1 0 479.574 2.640 40 0 JFABRO COc1ccc(S(=O)(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)cc1C(=O)N1CCCCC1 ZINC000010544084 555726104 /nfs/dbraw/zinc/72/61/04/555726104.db2.gz XZQJHWAMDKCWIR-KDURUIRLSA-N 1 0 451.633 2.968 40 0 JFABRO COc1ccc(S(=O)(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)cc1I ZINC000010544065 555726112 /nfs/dbraw/zinc/72/61/12/555726112.db2.gz YQGVKKZVLZZPGH-KBPBESRZSA-N 1 0 466.385 2.946 40 0 JFABRO Cc1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000015139990 555880428 /nfs/dbraw/zinc/88/04/28/555880428.db2.gz JKSUQBFSARXXIL-UHFFFAOYSA-N 1 0 457.596 2.542 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1 ZINC000022707119 555943701 /nfs/dbraw/zinc/94/37/01/555943701.db2.gz OQNDVMAPWQDFQC-NHCUHLMSSA-N 1 0 470.957 2.877 40 0 JFABRO O=C(NCCC[NH+]1CCCCC1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000022913699 555968872 /nfs/dbraw/zinc/96/88/72/555968872.db2.gz PDAANVOEYBEDKO-UHFFFAOYSA-N 1 0 484.666 2.799 40 0 JFABRO CN(c1ccc(C(=O)NCCCN2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000022934655 555986941 /nfs/dbraw/zinc/98/69/41/555986941.db2.gz NVEBBBJUTSRFGD-UHFFFAOYSA-N 1 0 465.019 2.532 40 0 JFABRO CCOc1ccc(CC2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)OC(C)(C)OC2=O)cc1 ZINC000015970164 556095973 /nfs/dbraw/zinc/09/59/73/556095973.db2.gz HJBLCSRMJUOKDC-UXHICEINSA-N 1 0 480.561 2.731 40 0 JFABRO COC(=O)[C@@]1(c2ccccc2)OP2([NH+](C)C)(O[C@@]1(C(=O)OC)c1ccccc1)N(C)CCN2C ZINC000016940019 556180930 /nfs/dbraw/zinc/18/09/30/556180930.db2.gz XRWPCEQHIHABIW-DNQXCXABSA-N 1 0 489.509 2.737 40 0 JFABRO COc1ccc(OC)c([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CC[NH+](C3CCCC3)CC2)c1 ZINC000019367033 556346299 /nfs/dbraw/zinc/34/62/99/556346299.db2.gz LXSCLYNNJHAHHH-REWPJTCUSA-N 1 0 456.591 2.519 40 0 JFABRO CCC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3ccc(OC)cc3[nH]c2=O)CC1 ZINC000019503453 556350300 /nfs/dbraw/zinc/35/03/00/556350300.db2.gz KKDMGKGXCHDBQF-DEOSSOPVSA-N 1 0 491.571 2.828 40 0 JFABRO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CC[NH+](CC)CC3)cc2c1 ZINC000019527947 556351884 /nfs/dbraw/zinc/35/18/84/556351884.db2.gz KNJIUEZVXNQLPG-DEOSSOPVSA-N 1 0 473.581 2.689 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)CC1 ZINC000030866079 556383204 /nfs/dbraw/zinc/38/32/04/556383204.db2.gz RTJBGFXCUSHBLU-UHFFFAOYSA-N 1 0 450.992 2.508 40 0 JFABRO CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1([NH2+][C@H]2Cc2ccc(O)cc2)C(=O)Nc2ccc(Cl)cc21 ZINC000103088078 569832757 /nfs/dbraw/zinc/83/27/57/569832757.db2.gz FUUWESJRHWQYMX-AZXNSQLWSA-N 1 0 453.926 2.809 40 0 JFABRO CCN1c2ccccc2[C@]2(C1=O)[C@H]1C(=O)N(c3sc(C)c(C)c3C(=O)OC)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000103519473 569835690 /nfs/dbraw/zinc/83/56/90/569835690.db2.gz ZAXCYTAEYWYOIT-REMZYBCOSA-N 1 0 493.585 2.997 40 0 JFABRO CN1CCN(Cc2ccccn2)C[C@H]1c1nnc2ccc(C(=O)NCCc3ccccc3)cn21 ZINC000107189361 569856297 /nfs/dbraw/zinc/85/62/97/569856297.db2.gz ULKLHWBBWRPFIU-QHCPKHFHSA-N 1 0 455.566 2.586 40 0 JFABRO COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223003355 569896624 /nfs/dbraw/zinc/89/66/24/569896624.db2.gz CKCYBLDNMDAPEC-DHIUTWEWSA-N 1 0 457.644 2.841 40 0 JFABRO CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223647832 569918844 /nfs/dbraw/zinc/91/88/44/569918844.db2.gz ONVIIBPWKHMSHX-BJKOFHAPSA-N 1 0 485.654 2.758 40 0 JFABRO O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000224306448 569939960 /nfs/dbraw/zinc/93/99/60/569939960.db2.gz URKGFDUOKOCPRF-UHFFFAOYSA-N 1 0 457.596 2.876 40 0 JFABRO O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCN(c2cc(N3CCOCC3)cn[nH+]2)CC1 ZINC000224325574 569940702 /nfs/dbraw/zinc/94/07/02/569940702.db2.gz CTRLEOPWSRSVLW-UHFFFAOYSA-N 1 0 481.578 2.616 40 0 JFABRO Cc1ccc2c(c1)O[C@@H](C(=O)NCc1ccc(C[NH+]3CCCCC3)cc1)CN2S(C)(=O)=O ZINC000224524482 569947162 /nfs/dbraw/zinc/94/71/62/569947162.db2.gz MIYHIQNRAGRROB-HSZRJFAPSA-N 1 0 457.596 2.824 40 0 JFABRO Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000224527217 569947213 /nfs/dbraw/zinc/94/72/13/569947213.db2.gz GRZBUKILLYJXLY-UHFFFAOYSA-N 1 0 484.666 2.847 40 0 JFABRO COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224669543 569953025 /nfs/dbraw/zinc/95/30/25/569953025.db2.gz XVRLVVNQIVUHCQ-UHFFFAOYSA-N 1 0 487.622 2.632 40 0 JFABRO CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccccc3C[NH+]3CCCC3)c2)CC1 ZINC000224793314 569957846 /nfs/dbraw/zinc/95/78/46/569957846.db2.gz FIQLDKWPDRCLFV-UHFFFAOYSA-N 1 0 491.057 2.802 40 0 JFABRO CS(=O)(=O)N(CCCC(=O)NCc1ccccc1C[NH+]1CCCC1)c1ccc2c(c1)OCCO2 ZINC000224797930 569958056 /nfs/dbraw/zinc/95/80/56/569958056.db2.gz KOPNYWUMSDWXBT-UHFFFAOYSA-N 1 0 487.622 2.916 40 0 JFABRO CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000224801006 569958151 /nfs/dbraw/zinc/95/81/51/569958151.db2.gz ASKPCXOAJPBFAJ-HSZRJFAPSA-N 1 0 459.612 2.804 40 0 JFABRO C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000225467105 569998012 /nfs/dbraw/zinc/99/80/12/569998012.db2.gz PQNFHRRNQXXBHA-QGZVFWFLSA-N 1 0 461.584 2.961 40 0 JFABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000225499284 570000216 /nfs/dbraw/zinc/00/02/16/570000216.db2.gz BSBHCMGYLVLONP-FQEVSTJZSA-N 1 0 451.633 2.867 40 0 JFABRO COc1ccc(CCN2C[C@@H](C(=O)N(C)C[C@@H]3CCC[N@@H+]4CCCC[C@H]34)CC2=O)cc1OC ZINC000253398357 570096258 /nfs/dbraw/zinc/09/62/58/570096258.db2.gz CBTONCXVHJOHKF-FDFHNCONSA-N 1 0 457.615 2.818 40 0 JFABRO Cn1c2ccc(NC(=O)CN3CC[N@H+](C)C[C@@H](Cc4cccc5cccnc54)C3)cc2oc1=O ZINC000257200161 570107700 /nfs/dbraw/zinc/10/77/00/570107700.db2.gz ACFRVLLTFOKXCP-GOSISDBHSA-N 1 0 459.550 2.725 40 0 JFABRO Cn1c2ccc(NC(=O)CN3CC[C@@]4(CCCO4)[C@H](OCc4ccccc4)C3)cc2oc1=O ZINC000257205833 570109536 /nfs/dbraw/zinc/10/95/36/570109536.db2.gz BATUMDGAGIWCJF-RDGATRHJSA-N 1 0 451.523 2.910 40 0 JFABRO CC1CC[NH+](CC(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)CC1 ZINC000257206883 570109983 /nfs/dbraw/zinc/10/99/83/570109983.db2.gz BFHZDVRRCPNMCP-AREMUKBSSA-N 1 0 475.605 2.794 40 0 JFABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 ZINC000409055867 570111721 /nfs/dbraw/zinc/11/17/21/570111721.db2.gz LJWZNXHCAZKOBW-GZUHYISBSA-O 1 0 460.510 2.729 40 0 JFABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@H]2c2ccccc2)cc1 ZINC000409059544 570113416 /nfs/dbraw/zinc/11/34/16/570113416.db2.gz QOGDLXNYIHUJNS-PVTRQTPWSA-O 1 0 460.510 2.729 40 0 JFABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000409074582 570119438 /nfs/dbraw/zinc/11/94/38/570119438.db2.gz VONMPFUIQURPDM-TYDGBJDKSA-O 1 0 490.536 2.737 40 0 JFABRO CNC(=O)[C@@H]1CN(CCc2ccccc2)CCN1C(=O)C1(C)CC[NH+](Cc2ccccc2)CC1 ZINC000257265943 570128222 /nfs/dbraw/zinc/12/82/22/570128222.db2.gz MAYZRQNBFKYISU-VWLOTQADSA-N 1 0 462.638 2.790 40 0 JFABRO Cc1ccc(Oc2ncccc2C(=O)N2CC[C@@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cn1 ZINC000257270179 570129708 /nfs/dbraw/zinc/12/97/08/570129708.db2.gz MTBUWDSUWBNLEH-HHHXNRCGSA-N 1 0 473.577 2.977 40 0 JFABRO CCCCC(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257281818 570133275 /nfs/dbraw/zinc/13/32/75/570133275.db2.gz ORDKETYCRCONCR-QHCPKHFHSA-N 1 0 451.995 2.671 40 0 JFABRO C[N@H+](Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@]1(O)CCN(c2ccc(F)cn2)C1 ZINC000257300855 570138673 /nfs/dbraw/zinc/13/86/73/570138673.db2.gz RVYGYQYPNXFMAF-RUZDIDTESA-N 1 0 456.562 2.685 40 0 JFABRO Cc1cc(N2CCC[C@](O)(CN(C)C(=O)c3cccc(OCCC[NH3+])c3)C2)c2cnccc2n1 ZINC000257300935 570138797 /nfs/dbraw/zinc/13/87/97/570138797.db2.gz RWHKCOKNQAVLRH-SANMLTNESA-N 1 0 463.582 2.769 40 0 JFABRO O=C(COc1ccc(C[N@H+]2CCC[C@@](O)(COc3ccccc3F)CC2)cc1)N1CCOCC1 ZINC000257313719 570142545 /nfs/dbraw/zinc/14/25/45/570142545.db2.gz UTULLFUEGVUYNQ-SANMLTNESA-N 1 0 472.557 2.859 40 0 JFABRO Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCN(C(=O)C4CCCCC4)C3)n2)n[nH]1 ZINC000257315808 570143260 /nfs/dbraw/zinc/14/32/60/570143260.db2.gz VCVMUPDBXFWPAD-LJQANCHMSA-N 1 0 466.634 2.975 40 0 JFABRO CCc1ccc(NC(=O)CN2CC[C@@H]3[C@@H](c4ccccc4)N(C(C)=O)C[C@]3(NC(C)=O)C2)cc1 ZINC000257337207 570149586 /nfs/dbraw/zinc/14/95/86/570149586.db2.gz YRWVDLSUZIBBLI-ZRJLEYOISA-N 1 0 462.594 2.988 40 0 JFABRO C[C@H](C(=O)NCCC[N@@H+]1CCc2ccccc2C1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000260760853 570156938 /nfs/dbraw/zinc/15/69/38/570156938.db2.gz BNRYRIVNVSLRSN-MRXNPFEDSA-N 1 0 451.539 2.684 40 0 JFABRO COc1ccc(OC)c(N([C@H](C)C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(C)(=O)=O)c1 ZINC000260886154 570161594 /nfs/dbraw/zinc/16/15/94/570161594.db2.gz FWRUBYBGDKAMSF-GOSISDBHSA-N 1 0 475.611 2.771 40 0 JFABRO Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)O2 ZINC000260899700 570162682 /nfs/dbraw/zinc/16/26/82/570162682.db2.gz PPQRPHDXFUJEDM-HSZRJFAPSA-N 1 0 457.596 2.824 40 0 JFABRO O=c1[nH][nH]c(=O)c2cc(-n3nc(C=Cc4ccccc4)n[n+]3-c3cc4cccsc-4n3)ccc12 ZINC000299888676 570177902 /nfs/dbraw/zinc/17/79/02/570177902.db2.gz SWSYSPOJUDSOQI-FLIBITNWSA-O 1 0 466.506 2.806 40 0 JFABRO CC(=O)N(C)c1ncc(-c2nc(C(=O)N3CCN(c4cc[nH+]cc4)CC3)c3ccccn32)s1 ZINC000306130737 570178180 /nfs/dbraw/zinc/17/81/80/570178180.db2.gz JOFOIAAKRKAKSC-UHFFFAOYSA-N 1 0 461.551 2.798 40 0 JFABRO C[NH+]1CCN(CCNc2cc(-c3cccc(OC(F)(F)F)c3)nc(NC3CCCC3)n2)CC1 ZINC000328976604 570180304 /nfs/dbraw/zinc/18/03/04/570180304.db2.gz FOTXNEWMJUBCHH-UHFFFAOYSA-N 1 0 464.536 2.900 40 0 JFABRO COc1cccc(NC(=O)N2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCC[NH+]4CCCC4)cc3)C2)c1 ZINC000015672136 291487156 /nfs/dbraw/zinc/48/71/56/291487156.db2.gz SCJGNOXJGFMQIQ-JWQCQUIFSA-N 1 0 496.608 2.957 40 0 biogenic,in-vitro JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(Cl)c3)CC2)=[NH+][C@H]1c1ccc(OC)cc1 ZINC000020636954 195191806 /nfs/dbraw/zinc/19/18/06/195191806.db2.gz DIWVLPSUNRJOQI-RTWAWAEBSA-N 1 0 470.957 2.877 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1cccc(C)c1 ZINC000020801497 195227261 /nfs/dbraw/zinc/22/72/61/195227261.db2.gz QOHXVTJRSRTMHP-FCHUYYIVSA-N 1 0 450.539 2.532 40 0 JFABRO COc1ccc(C[NH+]2CCC3(CC2)O[C@@H](C(=O)N(C)Cc2ccccn2)Cn2ccnc23)cc1 ZINC000096263269 130003354 /nfs/dbraw/zinc/00/33/54/130003354.db2.gz OFRCLNZKHVWCMK-HSZRJFAPSA-N 1 0 461.566 2.835 40 0 JFABRO CC[NH+](CC)CCCNC(=S)N(CCN1CCOCC1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000006193092 520619913 /nfs/dbraw/zinc/61/99/13/520619913.db2.gz QKRRVRFEKAEHGB-UHFFFAOYSA-N 1 0 487.714 2.886 40 0 JFABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)NCCCN1CCOCC1 ZINC000006193259 520643452 /nfs/dbraw/zinc/64/34/52/520643452.db2.gz YGTZKIIPAHZGPK-UHFFFAOYSA-N 1 0 487.714 2.886 40 0 JFABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCCN1CCOCC1 ZINC000006193419 520645992 /nfs/dbraw/zinc/64/59/92/520645992.db2.gz GJLUTAPGVXFYMO-UHFFFAOYSA-N 1 0 487.714 2.886 40 0 JFABRO CCOc1cc(C[NH2+]CCCN2CCOCC2)cc(Br)c1OCC(=O)NC(C)(C)C ZINC000016688343 520712519 /nfs/dbraw/zinc/71/25/19/520712519.db2.gz WSIXRZAOPFDGOJ-UHFFFAOYSA-N 1 0 486.451 2.953 40 0 JFABRO CC1CC[NH+](CCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)CC1 ZINC000013670192 521005855 /nfs/dbraw/zinc/00/58/55/521005855.db2.gz DZGYQPZOZFDEHX-QHCPKHFHSA-N 1 0 457.596 2.881 40 0 JFABRO CN(CC[NH+](C)C)[C@H]1[C@@H](CN(Cc2ccc(Cl)cc2)Cc2cccc(Cl)c2)O[C@@H](CO)[C@H]1O ZINC000020464687 521748215 /nfs/dbraw/zinc/74/82/15/521748215.db2.gz DUUWROKLMMKPGJ-WSOYEBOPSA-N 1 0 496.479 2.978 40 0 biogenic,in-vitro JFABRO C[NH+](C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCc1ccccc1 ZINC000006198575 521749104 /nfs/dbraw/zinc/74/91/04/521749104.db2.gz ASPAGNCXRFVEGF-UHFFFAOYSA-N 1 0 452.580 2.738 40 0 JFABRO C[NH+](C)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000006135736 524056905 /nfs/dbraw/zinc/05/69/05/524056905.db2.gz MIOMMALGISCMFW-UHFFFAOYSA-N 1 0 467.595 2.523 40 0 JFABRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)C1 ZINC000020495504 524883174 /nfs/dbraw/zinc/88/31/74/524883174.db2.gz VVQLZHUIJDKLQZ-OALUTQOASA-N 1 0 453.624 2.852 40 0 JFABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCC2)c2ccccc2)cc1OC ZINC000013670072 525009643 /nfs/dbraw/zinc/00/96/43/525009643.db2.gz GDNFCERHTNNUOE-UHFFFAOYSA-N 1 0 461.584 2.501 40 0 JFABRO C[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000044874661 526078608 /nfs/dbraw/zinc/07/86/08/526078608.db2.gz RQMDIRNWOZNIRX-LJQANCHMSA-N 1 0 487.622 2.915 40 0 JFABRO CCn1c(SCC[NH+]2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000000923728 553858521 /nfs/dbraw/zinc/85/85/21/553858521.db2.gz LLKZWAFUOXRWLV-UHFFFAOYSA-N 1 0 465.645 2.564 40 0 JFABRO CN(Cc1cn(C[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3C(=O)NCc2ccccc2)nn1)Cc1ccccc1 ZINC000008297706 554565070 /nfs/dbraw/zinc/56/50/70/554565070.db2.gz CORYEROGAGVTKZ-DMDYGQEQSA-N 1 0 458.610 2.937 40 0 biogenic,in-vitro JFABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)CC1 ZINC000008831737 554723613 /nfs/dbraw/zinc/72/36/13/554723613.db2.gz HJJBRVUZSHTEEV-UHFFFAOYSA-N 1 0 458.584 2.981 40 0 JFABRO O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000009063584 554881435 /nfs/dbraw/zinc/88/14/35/554881435.db2.gz FXDJUBKPAWYFKP-UHFFFAOYSA-N 1 0 461.559 2.697 40 0 JFABRO Cc1ccc(C[NH+]2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCCc3ccccc3)CC2)cc1 ZINC000009291341 555065887 /nfs/dbraw/zinc/06/58/87/555065887.db2.gz DBUXVFZNLKPNPZ-UHFFFAOYSA-N 1 0 472.593 2.687 40 0 JFABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498790 555424745 /nfs/dbraw/zinc/42/47/45/555424745.db2.gz LSNWWZRXRQLVTE-OAQYLSRUSA-N 1 0 470.574 2.623 40 0 JFABRO Cn1c2nc(N3CC[NH+](CCCc4ccccc4)CC3)n(Cc3cccc(Cl)c3)c2c(=O)[nH]c1=O ZINC000009714412 555443539 /nfs/dbraw/zinc/44/35/39/555443539.db2.gz VYHAWCKBAQVCGW-UHFFFAOYSA-N 1 0 493.011 2.880 40 0 JFABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+](C)C)c2ccc(Cl)cc2)cc1OC ZINC000013612424 555534749 /nfs/dbraw/zinc/53/47/49/555534749.db2.gz CWEYYURHFBTNJF-UHFFFAOYSA-N 1 0 469.991 2.620 40 0 JFABRO COc1ccc(N(CC(=O)NCCC[NH+]2CCCCC2)S(=O)(=O)c2ccccc2)c(OC)c1 ZINC000013667781 555556765 /nfs/dbraw/zinc/55/67/65/555556765.db2.gz NCJCOXWHYZOWHD-UHFFFAOYSA-N 1 0 475.611 2.891 40 0 JFABRO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CC[NH+](CC)CC3)cc2c1 ZINC000020080550 555629497 /nfs/dbraw/zinc/62/94/97/555629497.db2.gz RSQZSFLIQAIFJH-NRFANRHFSA-N 1 0 453.591 2.785 40 0 JFABRO Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCC[NH+]3CCCCC3)Oc3ccccc32)cc1 ZINC000010279191 555671958 /nfs/dbraw/zinc/67/19/58/555671958.db2.gz YZRBBXAGCXTTFS-QHCPKHFHSA-N 1 0 457.596 2.944 40 0 JFABRO COc1ccc(S(=O)(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)cc1I ZINC000010544066 555726137 /nfs/dbraw/zinc/72/61/37/555726137.db2.gz YQGVKKZVLZZPGH-ZIAGYGMSSA-N 1 0 466.385 2.946 40 0 JFABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000015139945 555880119 /nfs/dbraw/zinc/88/01/19/555880119.db2.gz UCSZUCJQIMWEAX-UHFFFAOYSA-N 1 0 478.014 2.887 40 0 JFABRO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000015614101 555919476 /nfs/dbraw/zinc/91/94/76/555919476.db2.gz VXQNRKWQFQJTTG-UHFFFAOYSA-N 1 0 471.623 2.932 40 0 JFABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2cc(Cl)ccc2C)cc1 ZINC000022829551 555955751 /nfs/dbraw/zinc/95/57/51/555955751.db2.gz CDEDNXXDFHBQFM-UHFFFAOYSA-N 1 0 493.073 2.906 40 0 JFABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2cccc(Cl)c2)cc1 ZINC000022829518 555955938 /nfs/dbraw/zinc/95/59/38/555955938.db2.gz AAMUXUIYRUZUOS-UHFFFAOYSA-N 1 0 479.046 2.597 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000022935124 555987719 /nfs/dbraw/zinc/98/77/19/555987719.db2.gz HVCDLSNFZHGRKQ-UHFFFAOYSA-N 1 0 498.571 2.654 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1 ZINC000022934960 555987857 /nfs/dbraw/zinc/98/78/57/555987857.db2.gz BVBLWBKENSYGAN-UHFFFAOYSA-N 1 0 479.046 2.674 40 0 JFABRO Cc1cccc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000022935000 555987872 /nfs/dbraw/zinc/98/78/72/555987872.db2.gz PXFHXRSDQLJXBL-UHFFFAOYSA-N 1 0 479.046 2.597 40 0 JFABRO Cn1cc(C[NH2+][C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CCc5ccccc54)N3C2)c2ccccc21 ZINC000022936745 555989813 /nfs/dbraw/zinc/98/98/13/555989813.db2.gz TZJQBZKMQWUPHA-VRUMLPLGSA-N 1 0 471.605 2.579 40 0 biogenic,in-vitro JFABRO CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)cc1)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000016024883 556115736 /nfs/dbraw/zinc/11/57/36/556115736.db2.gz XZIVEQWPLWUYGI-HCRVJICOSA-N 1 0 453.926 2.807 40 0 JFABRO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CC[NH+](CC)CC3)cc2c1 ZINC000019527940 556351941 /nfs/dbraw/zinc/35/19/41/556351941.db2.gz HIPOESHWYFBGQZ-JOCHJYFZSA-N 1 0 451.575 2.755 40 0 JFABRO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)CC2)cc1 ZINC000029837967 556358663 /nfs/dbraw/zinc/35/86/63/556358663.db2.gz QYURHRPYMCPMFQ-UHFFFAOYSA-N 1 0 471.623 2.661 40 0 JFABRO CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3sc(C)c(C)c3C(=O)OC)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000035843159 569714119 /nfs/dbraw/zinc/71/41/19/569714119.db2.gz ZAXCYTAEYWYOIT-KYFAXANOSA-N 1 0 493.585 2.997 40 0 JFABRO CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]([C@@H](C)O)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2C)cc1 ZINC000035877597 569719764 /nfs/dbraw/zinc/71/97/64/569719764.db2.gz VLLZQAAEDQPPCC-XHGXUTKZSA-N 1 0 451.523 2.625 40 0 JFABRO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(F)cc31)N1CCC[C@@H]21 ZINC000101342844 569793654 /nfs/dbraw/zinc/79/36/54/569793654.db2.gz NPAYUIISMDEQGJ-HTIQSUCMSA-N 1 0 455.873 2.919 40 0 JFABRO COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@H]([NH2+]CCc3c[nH]c4ccc(Cl)cc34)C2=O)c1 ZINC000101418727 569797398 /nfs/dbraw/zinc/79/73/98/569797398.db2.gz VWWBQQHGUZWZKB-FQEVSTJZSA-N 1 0 483.908 2.859 40 0 JFABRO Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1ccc(C[NH+]3CCCCC3)cc1)O2 ZINC000038831840 569808602 /nfs/dbraw/zinc/80/86/02/569808602.db2.gz HIQQOIKKXNHVSR-QHCPKHFHSA-N 1 0 457.596 2.824 40 0 JFABRO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CC[NH+](Cc2ccc(C)cc2)CC1 ZINC000039761055 569811582 /nfs/dbraw/zinc/81/15/82/569811582.db2.gz XQHILOCZJKENAX-UHFFFAOYSA-N 1 0 487.622 2.875 40 0 JFABRO COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223003216 569896629 /nfs/dbraw/zinc/89/66/29/569896629.db2.gz CKCYBLDNMDAPEC-PKTZIBPZSA-N 1 0 457.644 2.841 40 0 JFABRO COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCC[NH+]1CCC(C)CC1 ZINC000223236863 569904470 /nfs/dbraw/zinc/90/44/70/569904470.db2.gz CMTZCHPVEPUSMA-UHFFFAOYSA-N 1 0 451.633 2.651 40 0 JFABRO O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000224459875 569945177 /nfs/dbraw/zinc/94/51/77/569945177.db2.gz MQRKFNQFQKSHOX-UHFFFAOYSA-N 1 0 487.622 2.502 40 0 JFABRO COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000224517779 569946978 /nfs/dbraw/zinc/94/69/78/569946978.db2.gz AIUZBZKRINEOHN-UHFFFAOYSA-N 1 0 459.612 2.790 40 0 JFABRO 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O=C(NC1CCCC1)C1=NO[C@@]2(C1)CN(c1ncc(F)cn1)CC[C@H]2[NH2+]Cc1ccccc1 ZINC000306133722 570178409 /nfs/dbraw/zinc/17/84/09/570178409.db2.gz MTVCURWSBRMNDX-QPPBQGQZSA-N 1 0 452.534 2.558 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1cccc(C)c1 ZINC000020801501 195227219 /nfs/dbraw/zinc/22/72/19/195227219.db2.gz QOHXVTJRSRTMHP-YADHBBJMSA-N 1 0 450.539 2.532 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1cccc(Cl)c1 ZINC000020801630 195227246 /nfs/dbraw/zinc/22/72/46/195227246.db2.gz ZXGNTUJHCMVOBF-FCHUYYIVSA-N 1 0 498.967 2.593 40 0 JFABRO CCC[NH+]1CCN([C@@H](c2nnnn2C2CCCC2)c2cc3ccc(OC)cc3[nH]c2=O)CC1 ZINC000020080335 519859539 /nfs/dbraw/zinc/85/95/39/519859539.db2.gz IDKIAPWPOCADJQ-JOCHJYFZSA-N 1 0 451.575 2.755 40 0 JFABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)NC[C@@H]3CCCO3)cc2c1 ZINC000006196626 521284109 /nfs/dbraw/zinc/28/41/09/521284109.db2.gz FVXIAYNOOUMPMD-NRFANRHFSA-N 1 0 458.628 2.878 40 0 JFABRO CCS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc2c(c1)OCO2 ZINC000044874753 521659406 /nfs/dbraw/zinc/65/94/06/521659406.db2.gz XTFIVDSRGOBTIV-UHFFFAOYSA-N 1 0 473.595 2.874 40 0 JFABRO COc1cc2cc(CN(CC[NH+](C)C)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1OC ZINC000006198557 523059262 /nfs/dbraw/zinc/05/92/62/523059262.db2.gz CGCQFIOCYKBLDB-UHFFFAOYSA-N 1 0 454.596 2.984 40 0 JFABRO CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41C[N@@H+]2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 ZINC000014637263 523728528 /nfs/dbraw/zinc/72/85/28/523728528.db2.gz UVZZDDLIOJPDKX-ITKQZBBDSA-N 1 0 493.604 2.796 40 0 biogenic,in-vitro JFABRO COc1ccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H]([NH+]3CCC(Cc4ccccc4)CC3)[C@H]2O)cc1 ZINC000012483481 524573690 /nfs/dbraw/zinc/57/36/90/524573690.db2.gz ZGIZXAKMPVKWHM-UUFXTFJOSA-N 1 0 467.566 2.625 40 0 biogenic,in-vitro JFABRO Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)CC2)cc1 ZINC000023133652 525521202 /nfs/dbraw/zinc/52/12/02/525521202.db2.gz MDISWJRBJASUKO-UHFFFAOYSA-N 1 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Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CC[NH+](C)CC3)cc2Cl)cc1 ZINC000019932410 555549705 /nfs/dbraw/zinc/54/97/05/555549705.db2.gz KILASCVHZLQRLC-UHFFFAOYSA-N 1 0 465.019 2.817 40 0 JFABRO CC[NH+]1CCN([C@@H](c2nnnn2C2CCCCC2)c2cc3ccc(OC)cc3[nH]c2=O)CC1 ZINC000019940388 555558512 /nfs/dbraw/zinc/55/85/12/555558512.db2.gz AVJMVZKLEAMIDM-JOCHJYFZSA-N 1 0 451.575 2.755 40 0 JFABRO O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCC[NH+]1CCCCC1 ZINC000013674471 555565708 /nfs/dbraw/zinc/56/57/08/555565708.db2.gz LOVCKOYPXUBNOZ-UHFFFAOYSA-N 1 0 491.585 2.784 40 0 JFABRO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCC2)c2ccccc2)cc1OC ZINC000013675370 555566564 /nfs/dbraw/zinc/56/65/64/555566564.db2.gz SAHMLQNACSSLKJ-UHFFFAOYSA-N 1 0 475.611 2.891 40 0 JFABRO CCOc1ccccc1N(CC(=O)NCC[NH+](C)C)S(=O)(=O)c1ccc(SC)cc1 ZINC000010111625 555622939 /nfs/dbraw/zinc/62/29/39/555622939.db2.gz XFIUOZAITZTGFQ-UHFFFAOYSA-N 1 0 451.614 2.680 40 0 JFABRO COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC[NH+]3CCCC3)cc2)cc1OC ZINC000010450145 555716707 /nfs/dbraw/zinc/71/67/07/555716707.db2.gz OKXNCQQSSHBCDE-UHFFFAOYSA-N 1 0 461.584 2.745 40 0 JFABRO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000015139975 555880106 /nfs/dbraw/zinc/88/01/06/555880106.db2.gz COHYIBYFPWRAGB-UHFFFAOYSA-N 1 0 457.596 2.542 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(Cl)cc1 ZINC000022537032 555933852 /nfs/dbraw/zinc/93/38/52/555933852.db2.gz NLPUQGOTWIWXIT-LEWJYISDSA-N 1 0 454.958 2.864 40 0 JFABRO C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ccccc2c1 ZINC000015721836 555956235 /nfs/dbraw/zinc/95/62/35/555956235.db2.gz XNTZVXIZBNJULD-NWVWQQAFSA-N 1 0 458.562 2.844 40 0 in-vitro JFABRO CCN(c1ccc(C(=O)NCCCN2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000022829942 555956322 /nfs/dbraw/zinc/95/63/22/555956322.db2.gz DRAQTNXYLFDLPR-UHFFFAOYSA-N 1 0 490.695 2.991 40 0 JFABRO COc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CC[NH+](C3CCCC3)CC2)cc1OC ZINC000022929022 555980845 /nfs/dbraw/zinc/98/08/45/555980845.db2.gz RAUQECWNAXZBJU-NZQKXSOJSA-N 1 0 456.591 2.519 40 0 JFABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2ccc(C)cc2C)cc1 ZINC000022933742 555986323 /nfs/dbraw/zinc/98/63/23/555986323.db2.gz UBDLWLSYGWDPKT-UHFFFAOYSA-N 1 0 472.655 2.561 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)CC1 ZINC000022935032 555987961 /nfs/dbraw/zinc/98/79/61/555987961.db2.gz SIALBODHNDNTPT-UHFFFAOYSA-N 1 0 499.464 2.942 40 0 JFABRO O=C(NCC[NH+]1CCCCCC1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 ZINC000026113439 556244497 /nfs/dbraw/zinc/24/44/97/556244497.db2.gz JTWXYUMXUQAYJD-HSZRJFAPSA-N 1 0 457.596 2.776 40 0 JFABRO COc1ccc(OC)c([C@@H](c2nnnn2C[C@H]2CCCO2)N2CC[NH+](C3CCCC3)CC2)c1 ZINC000019367030 556346067 /nfs/dbraw/zinc/34/60/67/556346067.db2.gz LXSCLYNNJHAHHH-OFNKIYASSA-N 1 0 456.591 2.519 40 0 JFABRO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CC[NH+](CC)CC3)cc2c1 ZINC000019527941 556351965 /nfs/dbraw/zinc/35/19/65/556351965.db2.gz HIPOESHWYFBGQZ-QFIPXVFZSA-N 1 0 451.575 2.755 40 0 JFABRO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000039772082 569811829 /nfs/dbraw/zinc/81/18/29/569811829.db2.gz QVUJTMFKKGAUHX-UHFFFAOYSA-N 1 0 491.585 2.706 40 0 JFABRO Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc4c(c3)OCO4)[C@@]2(C[NH3+])NC(=O)OC(C)(C)C)cc1 ZINC000218169315 569882927 /nfs/dbraw/zinc/88/29/27/569882927.db2.gz KDLJEIGSIQCGMX-SXWKCWPCSA-N 1 0 460.552 2.886 40 0 JFABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 ZINC000224526859 569947221 /nfs/dbraw/zinc/94/72/21/569947221.db2.gz VLIHSNYQYBXBAL-UHFFFAOYSA-N 1 0 471.623 2.765 40 0 JFABRO CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)cc2)CC1 ZINC000224526930 569947225 /nfs/dbraw/zinc/94/72/25/569947225.db2.gz NUQDPTXYQKJKGX-UHFFFAOYSA-N 1 0 484.666 2.680 40 0 JFABRO CS(=O)(=O)N(CCCC(=O)NCc1cccc(C[NH+]2CCCC2)c1)c1ccc2c(c1)OCO2 ZINC000224613894 569950850 /nfs/dbraw/zinc/95/08/50/569950850.db2.gz DOKBPTVFRSPVKX-UHFFFAOYSA-N 1 0 473.595 2.874 40 0 JFABRO C[C@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000224669888 569953052 /nfs/dbraw/zinc/95/30/52/569953052.db2.gz AKGQMQPKKCNPNX-LJQANCHMSA-N 1 0 487.622 2.915 40 0 JFABRO CCS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1ccc2c(c1)OCCO2 ZINC000224828298 569959434 /nfs/dbraw/zinc/95/94/34/569959434.db2.gz DUWIDTJYLVAOOC-UHFFFAOYSA-N 1 0 487.622 2.916 40 0 JFABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 ZINC000224842193 569959892 /nfs/dbraw/zinc/95/98/92/569959892.db2.gz PIAFXFABCXOBDH-UHFFFAOYSA-N 1 0 471.623 2.765 40 0 JFABRO C[NH+](C)CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2cc(F)ccc2Cl)cn1 ZINC000225923941 570027940 /nfs/dbraw/zinc/02/79/40/570027940.db2.gz YDSDNWCOXIZIAL-UHFFFAOYSA-N 1 0 472.970 2.651 40 0 JFABRO COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)NC[C@H]3CCC[N@@H+]4CCCC[C@@H]34)C2=O)cc1OC ZINC000252550868 570083355 /nfs/dbraw/zinc/08/33/55/570083355.db2.gz SZJRKITVRBMKNW-HKBOAZHASA-N 1 0 486.613 2.532 40 0 JFABRO CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](C1CCOCC1)CC2=O ZINC000253395104 570095943 /nfs/dbraw/zinc/09/59/43/570095943.db2.gz BPJVKGOCCRMJIF-BQNLEMKZSA-N 1 0 469.626 2.996 40 0 JFABRO Cn1c2ccc(NC(=O)CN3CC[N@H+](C)C[C@H](Cc4cccc5cccnc54)C3)cc2oc1=O ZINC000257200162 570107704 /nfs/dbraw/zinc/10/77/04/570107704.db2.gz ACFRVLLTFOKXCP-SFHVURJKSA-N 1 0 459.550 2.725 40 0 JFABRO COc1ccc([C@H]2CN(CC(=O)Nc3ccc(N4CCOCC4)cc3)[C@@H]3CC[NH2+]C[C@@H]32)cc1 ZINC000257201741 570108322 /nfs/dbraw/zinc/10/83/22/570108322.db2.gz AIWHZZAKDCNVLO-UBFVSLLYSA-N 1 0 450.583 2.548 40 0 JFABRO COc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 ZINC000409057585 570112560 /nfs/dbraw/zinc/11/25/60/570112560.db2.gz HMIZVRIZRKKJNV-ZEQRLZLVSA-O 1 0 461.517 2.916 40 0 JFABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3cccc(OC)c3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000409057782 570112676 /nfs/dbraw/zinc/11/26/76/570112676.db2.gz LBHARJIFLJPOCI-GZUHYISBSA-O 1 0 460.510 2.729 40 0 JFABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3cccc(OC)c3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000409057793 570112715 /nfs/dbraw/zinc/11/27/15/570112715.db2.gz LBHARJIFLJPOCI-PVTRQTPWSA-O 1 0 460.510 2.729 40 0 JFABRO O=C(N1CC[C@@](O)(C[NH+]2CCN(c3ccccc3)CC2)C1)C1(Cc2ccccc2)CCOCC1 ZINC000257219204 570113850 /nfs/dbraw/zinc/11/38/50/570113850.db2.gz DGABPJXCNMGLKP-MUUNZHRXSA-N 1 0 463.622 2.812 40 0 JFABRO CN1CCN(C(=O)C[C@H]2CN(C(=O)COc3cccc(F)c3)CC[C@@H]2Oc2ccc(F)cc2)CC1 ZINC000257224025 570115285 /nfs/dbraw/zinc/11/52/85/570115285.db2.gz DZYSHJLZMLOMKI-CYFREDJKSA-N 1 0 487.547 2.804 40 0 JFABRO O=C(C[NH+]1CCCC1)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 ZINC000257224412 570115371 /nfs/dbraw/zinc/11/53/71/570115371.db2.gz FBSGULLYHHOZLK-DEOSSOPVSA-N 1 0 464.006 2.672 40 0 JFABRO C[NH+](C)CCOc1cccc(CN2CCO[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)c1 ZINC000257243444 570121171 /nfs/dbraw/zinc/12/11/71/570121171.db2.gz IGZMVWFYDQKANR-DEOSSOPVSA-N 1 0 461.990 2.806 40 0 JFABRO O=C(CC[NH+]1CCCC1)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCOCC2)C1 ZINC000257245010 570121625 /nfs/dbraw/zinc/12/16/25/570121625.db2.gz INTCKFJYUOGHNI-UGKGYDQZSA-N 1 0 464.006 2.671 40 0 JFABRO [NH3+]CCCCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 ZINC000257247205 570122389 /nfs/dbraw/zinc/12/23/89/570122389.db2.gz IXYCPQVWWGYMLE-HSZRJFAPSA-N 1 0 451.995 2.706 40 0 JFABRO COc1ccc(C[N@H+](C)[C@H]2CN(CC(=O)Nc3ncc(Cc4ccccc4F)s3)C[C@@H]2O)cc1 ZINC000257257923 570125541 /nfs/dbraw/zinc/12/55/41/570125541.db2.gz KRQRAVASDPZLOX-GOTSBHOMSA-N 1 0 484.597 2.997 40 0 JFABRO Cc1ccc2nccc(N3CCC[C@@](O)(CN(C)C(=O)c4ccc(OCCC[NH3+])cc4)C3)c2n1 ZINC000257261800 570126917 /nfs/dbraw/zinc/12/69/17/570126917.db2.gz LIWRVJTVXUVCPG-AREMUKBSSA-N 1 0 463.582 2.769 40 0 JFABRO C[NH+]1CCC(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)CC1 ZINC000257263218 570127381 /nfs/dbraw/zinc/12/73/81/570127381.db2.gz LOXMRSPOGHLIOZ-VWLOTQADSA-N 1 0 478.033 2.918 40 0 JFABRO CC(=O)N1CCN(Cc2cccc(OCCn3cccn3)c2)C[C@@](O)(COc2ccc(C)cc2)C1 ZINC000257270633 570129730 /nfs/dbraw/zinc/12/97/30/570129730.db2.gz MVAFIXJAUROBKT-MHZLTWQESA-N 1 0 478.593 2.745 40 0 JFABRO CC(C)C[C@]1(O)CCN(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)C[C@@H]1Oc1ccc(F)cc1 ZINC000257275675 570131312 /nfs/dbraw/zinc/13/13/12/570131312.db2.gz NQKWAIZCBKXIQB-JYFHCDHNSA-N 1 0 484.572 2.885 40 0 JFABRO O=C(C[NH+]1CCC([C@@H]2CCCCN2C(=O)c2ccccc2Cn2cncn2)CC1)N1CCCC1 ZINC000257277235 570131765 /nfs/dbraw/zinc/13/17/65/570131765.db2.gz NWZSTNQVZIHKFQ-DEOSSOPVSA-N 1 0 464.614 2.656 40 0 JFABRO CCCc1ccc(OCc2ccccc2)c(C[N@H+](C)[C@@H]2CC[C@@H](N3CCNC(=O)C3)[C@@H]2O)c1 ZINC000257277841 570131988 /nfs/dbraw/zinc/13/19/88/570131988.db2.gz NZSPDDJPKCUTTH-FKCDAAJZSA-N 1 0 451.611 2.974 40 0 JFABRO COc1ccc(C)cc1NC(=O)CN1CC[C@@H]2[C@@H](c3ccccc3)[N@H+](C)C[C@]2(NC(C)=O)C1 ZINC000257288790 570135115 /nfs/dbraw/zinc/13/51/15/570135115.db2.gz PVRZDBDZBWKXIC-QGDZQMKYSA-N 1 0 450.583 2.826 40 0 JFABRO COc1cc(C[N@H+](C)C[C@@H](O)Cn2c3ccccc3nc2C(F)(F)F)ccc1OCCO ZINC000257289011 570135332 /nfs/dbraw/zinc/13/53/32/570135332.db2.gz PWQBUDUPLONQAC-MRXNPFEDSA-N 1 0 453.461 2.928 40 0 JFABRO CNC(=O)c1sc2nc([C@H]3CCCCN3CC(=O)NCc3nc4ccccc4n3C)ccc2c1N ZINC000257296914 570137475 /nfs/dbraw/zinc/13/74/75/570137475.db2.gz REZSBVJFYKTUHK-LJQANCHMSA-N 1 0 491.621 2.968 40 0 JFABRO CNC(=O)c1sc2nc([C@@H]3CCCCN3CC(=O)NCc3nc4ccccc4n3C)ccc2c1N ZINC000257296913 570137525 /nfs/dbraw/zinc/13/75/25/570137525.db2.gz REZSBVJFYKTUHK-IBGZPJMESA-N 1 0 491.621 2.968 40 0 JFABRO CC(=O)N1[C@@H]2CCCC[C@@H]3N(C(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)[C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1 ZINC000257314160 570142723 /nfs/dbraw/zinc/14/27/23/570142723.db2.gz UVORYSJFHMBUFK-OXHHEXCZSA-N 1 0 482.669 2.866 40 0 JFABRO COc1ccc(C[N@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2cc(C)on2)cc1 ZINC000257326342 570146419 /nfs/dbraw/zinc/14/64/19/570146419.db2.gz WWWBRFBQASUIGU-AZOUXBGGSA-N 1 0 469.513 2.942 40 0 JFABRO CCN1C[C@@H](c2cc(NCC[NH+](C)C)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O ZINC000257337161 570149551 /nfs/dbraw/zinc/14/95/51/570149551.db2.gz YRSJVQPEGIBCFB-HNNXBMFYSA-N 1 0 469.977 2.944 40 0 JFABRO CCS(=O)(=O)N1C[C@H](C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)Oc2ccccc21 ZINC000260899786 570162653 /nfs/dbraw/zinc/16/26/53/570162653.db2.gz PXLFACVDDMBGOQ-HSZRJFAPSA-N 1 0 457.596 2.906 40 0 JFABRO C[NH+](C)CCN1CCN(C(=O)c2nc([C@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)CC1 ZINC000306128076 570178214 /nfs/dbraw/zinc/17/82/14/570178214.db2.gz GPNAECBUTRYFAE-HSZRJFAPSA-N 1 0 474.609 2.631 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)c2nc([C@@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)CC1 ZINC000306128793 570178274 /nfs/dbraw/zinc/17/82/74/570178274.db2.gz HKQTYQRLAXZROF-QHCPKHFHSA-N 1 0 474.609 2.679 40 0 JFABRO C[NH+](C)CCNc1nc(Nc2ccccc2I)cc(-c2ccccn2)n1 ZINC000328970306 570179961 /nfs/dbraw/zinc/17/99/61/570179961.db2.gz DIKMPAIBFATJNY-UHFFFAOYSA-N 1 0 460.323 2.704 40 0 JFABRO C[NH+]1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC(=O)c2ccccc2I)CC1 ZINC000408535711 570190015 /nfs/dbraw/zinc/19/00/15/570190015.db2.gz ZUPUUBXHDTZLEU-UHFFFAOYSA-N 1 0 477.306 2.877 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccc(C)cc1 ZINC000020674541 195199357 /nfs/dbraw/zinc/19/93/57/195199357.db2.gz QLIABDGPLYWBSH-FCHUYYIVSA-N 1 0 450.539 2.532 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1cccc(Cl)c1 ZINC000020801627 195227156 /nfs/dbraw/zinc/22/71/56/195227156.db2.gz ZXGNTUJHCMVOBF-FGZHOGPDSA-N 1 0 498.967 2.593 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@@H]1c1cccc(Cl)c1 ZINC000020801616 195227180 /nfs/dbraw/zinc/22/71/80/195227180.db2.gz YSIUJLDNRJIBJY-NHCUHLMSSA-N 1 0 454.958 2.864 40 0 JFABRO COCC[NH+]1CCN(c2ccc(NCc3cc4cc5c(cc4[nH]c3=O)OCCO5)cc2)CC1 ZINC000057718197 195357933 /nfs/dbraw/zinc/35/79/33/195357933.db2.gz WBDWKPFWUJFBQT-UHFFFAOYSA-N 1 0 450.539 2.680 40 0 JFABRO O[C@H]1CC[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@@H]1C[NH2+]Cc1cccnc1 ZINC000096296063 130051687 /nfs/dbraw/zinc/05/16/87/130051687.db2.gz WSWOCXZJXOJUMD-DOEKTCAHSA-N 1 0 477.609 2.633 40 0 biogenic,in-vitro JFABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCCOC ZINC000006192989 520596341 /nfs/dbraw/zinc/59/63/41/520596341.db2.gz HSRSQDVFXORBHE-UHFFFAOYSA-N 1 0 476.643 2.744 40 0 JFABRO CC1CC[NH+](CCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)CC1 ZINC000013670193 521005638 /nfs/dbraw/zinc/00/56/38/521005638.db2.gz DZGYQPZOZFDEHX-HSZRJFAPSA-N 1 0 457.596 2.881 40 0 JFABRO CCS(=O)(=O)N1C[C@@H](C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)Oc2ccccc21 ZINC000044874897 521668050 /nfs/dbraw/zinc/66/80/50/521668050.db2.gz IHRYYHMSRGPICO-QHCPKHFHSA-N 1 0 457.596 2.906 40 0 JFABRO C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc2ccccc2c1 ZINC000005707439 524989866 /nfs/dbraw/zinc/98/98/66/524989866.db2.gz XNTZVXIZBNJULD-PUZWTLIVSA-N 1 0 458.562 2.844 40 0 JFABRO O[C@H](COCCOC12CC3CC(CC(C3)C1)C2)C[NH+]1CCN(Cc2cccc3c2OCO3)CC1 ZINC000041689931 526284465 /nfs/dbraw/zinc/28/44/65/526284465.db2.gz WYQUUWBQVLNDHZ-LWSGHJBASA-N 1 0 472.626 2.896 40 0 JFABRO O[C@@H](COCCOC12CC3CC(CC(C3)C1)C2)C[NH+]1CCN(Cc2cccc3c2OCO3)CC1 ZINC000041689934 527657877 /nfs/dbraw/zinc/65/78/77/527657877.db2.gz WYQUUWBQVLNDHZ-JRMGEIGVSA-N 1 0 472.626 2.896 40 0 JFABRO COc1ccc(NC(=O)C2CC[NH+](Cc3ccccc3F)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009062698 554880253 /nfs/dbraw/zinc/88/02/53/554880253.db2.gz ONPZOKBHSIJSFC-UHFFFAOYSA-N 1 0 491.585 2.706 40 0 JFABRO COc1ccc(S(=O)(=O)NCCC[NH+]2CCCCCC2)cc1I ZINC000013667827 555556801 /nfs/dbraw/zinc/55/68/01/555556801.db2.gz QIEQOBHOQTWUJK-UHFFFAOYSA-N 1 0 452.358 2.844 40 0 JFABRO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CC[NH+](CC)CC3)cc2c1 ZINC000019940710 555559180 /nfs/dbraw/zinc/55/91/80/555559180.db2.gz YBCCGRYLEXZYMN-DEOSSOPVSA-N 1 0 457.582 2.852 40 0 JFABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccccc2)c2cc3cc(C)c(C)cc3[nH]c2=O)CC1 ZINC000019940794 555559198 /nfs/dbraw/zinc/55/91/98/555559198.db2.gz SHWCXPZXMIDICL-DEOSSOPVSA-N 1 0 457.582 2.907 40 0 JFABRO COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019973142 555575275 /nfs/dbraw/zinc/57/52/75/555575275.db2.gz FKRYJFWETOASBZ-XMMPIXPASA-N 1 0 479.629 2.818 40 0 JFABRO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CC[NH+](C4CCCCC4)CC3)cc2c1 ZINC000019973311 555575799 /nfs/dbraw/zinc/57/57/99/555575799.db2.gz KFLRIJVJDIQPLZ-XMMPIXPASA-N 1 0 495.628 2.599 40 0 JFABRO Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCC[NH+]3CCCCC3)Oc3ccccc32)cc1 ZINC000010279169 555672026 /nfs/dbraw/zinc/67/20/26/555672026.db2.gz YZRBBXAGCXTTFS-HSZRJFAPSA-N 1 0 457.596 2.944 40 0 JFABRO COc1ccc(S(=O)(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)cc1C(=O)N1CCCCC1 ZINC000010544085 555726148 /nfs/dbraw/zinc/72/61/48/555726148.db2.gz XZQJHWAMDKCWIR-OALUTQOASA-N 1 0 451.633 2.968 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(Cl)cc1 ZINC000022537035 555933972 /nfs/dbraw/zinc/93/39/72/555933972.db2.gz NLPUQGOTWIWXIT-RTWAWAEBSA-N 1 0 454.958 2.864 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1 ZINC000022707125 555943730 /nfs/dbraw/zinc/94/37/30/555943730.db2.gz OQNDVMAPWQDFQC-RTWAWAEBSA-N 1 0 470.957 2.877 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1 ZINC000022707128 555943975 /nfs/dbraw/zinc/94/39/75/555943975.db2.gz OQNDVMAPWQDFQC-SFTDATJTSA-N 1 0 470.957 2.877 40 0 JFABRO Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCCN3CC[NH+](C)CC3)ccc2C)c1 ZINC000022822149 555955424 /nfs/dbraw/zinc/95/54/24/555955424.db2.gz JBYWCXRAJCNEOQ-UHFFFAOYSA-N 1 0 458.628 2.780 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)CC1 ZINC000022829713 555955826 /nfs/dbraw/zinc/95/58/26/555955826.db2.gz DKRYSNUHKWAKLE-AREMUKBSSA-N 1 0 466.651 2.871 40 0 JFABRO COc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CC[NH+](C3CCCC3)CC2)cc1OC ZINC000022929032 555980914 /nfs/dbraw/zinc/98/09/14/555980914.db2.gz RAUQECWNAXZBJU-OFNKIYASSA-N 1 0 456.591 2.519 40 0 JFABRO CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CC[NH+](C)CC3)cc2)cc1 ZINC000022934718 555987488 /nfs/dbraw/zinc/98/74/88/555987488.db2.gz FDRYIPOHCVCCFT-UHFFFAOYSA-N 1 0 476.668 2.601 40 0 JFABRO Cc1ccc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)cc1Cl ZINC000022935199 555988162 /nfs/dbraw/zinc/98/81/62/555988162.db2.gz MPELGJSKJLMSOQ-UHFFFAOYSA-N 1 0 479.046 2.597 40 0 JFABRO O=C(NCC[NH+]1CCCCC1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 ZINC000026113841 556244768 /nfs/dbraw/zinc/24/47/68/556244768.db2.gz ZAQODTWNGFGVLM-NRFANRHFSA-N 1 0 463.987 2.898 40 0 JFABRO COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000019220882 556334939 /nfs/dbraw/zinc/33/49/39/556334939.db2.gz MCHLLLLYOAWVMO-QHCPKHFHSA-N 1 0 465.602 2.509 40 0 JFABRO Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CC[N@@H+]4CCC[C@@H]4C3)cc2c1 ZINC000019220931 556335367 /nfs/dbraw/zinc/33/53/67/556335367.db2.gz NGGZVTMQNDYRRX-QPPBQGQZSA-N 1 0 455.566 2.741 40 0 JFABRO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)CC2)cc1 ZINC000032399563 556435028 /nfs/dbraw/zinc/43/50/28/556435028.db2.gz LXJGWBTVUZQLBI-UHFFFAOYSA-N 1 0 455.624 2.960 40 0 JFABRO C[N@@H+]1[C@@H]2CCN(Cc3cccc(Cl)c3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1cccs1 ZINC000096536595 560052450 /nfs/dbraw/zinc/05/24/50/560052450.db2.gz FYKOLSQALILQJH-DWLFOUALSA-N 1 0 461.031 2.871 40 0 biogenic,in-vitro JFABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1 ZINC000059294582 569602615 /nfs/dbraw/zinc/60/26/15/569602615.db2.gz UXLLWMGJEWYPJW-UHFFFAOYSA-N 1 0 460.987 2.934 40 0 JFABRO CS(=O)(=O)N1C[C@@H](C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)Oc2ccc(Cl)cc21 ZINC000038831874 569808588 /nfs/dbraw/zinc/80/85/88/569808588.db2.gz DYFDDFHVVGBPOE-NRFANRHFSA-N 1 0 463.987 2.779 40 0 JFABRO CS(=O)(=O)N1C[C@H](C(=O)NCc2cccc(C[NH+]3CCCC3)c2)Oc2ccc(Cl)cc21 ZINC000038831889 569808718 /nfs/dbraw/zinc/80/87/18/569808718.db2.gz SFKMPKXLTAMRCU-OAQYLSRUSA-N 1 0 463.987 2.779 40 0 JFABRO C[NH+]1CCN(c2ccc(NC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)CC1 ZINC000113965350 569862664 /nfs/dbraw/zinc/86/26/64/569862664.db2.gz JIXNSEJICRZVCI-UHFFFAOYSA-N 1 0 466.554 2.902 40 0 JFABRO Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc4c(c3)OCO4)[C@@]2(C[NH3+])NC(=O)OC(C)(C)C)cc1 ZINC000218169188 569882912 /nfs/dbraw/zinc/88/29/12/569882912.db2.gz KDLJEIGSIQCGMX-ZRCGQRJVSA-N 1 0 460.552 2.886 40 0 JFABRO COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223003165 569896604 /nfs/dbraw/zinc/89/66/04/569896604.db2.gz CKCYBLDNMDAPEC-GOTSBHOMSA-N 1 0 457.644 2.841 40 0 JFABRO COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223684676 569919900 /nfs/dbraw/zinc/91/99/00/569919900.db2.gz HIZKQVLLSVWWGK-BJKOFHAPSA-N 1 0 485.654 2.758 40 0 JFABRO CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)cc1 ZINC000224261128 569938439 /nfs/dbraw/zinc/93/84/39/569938439.db2.gz NPCLTFVSUOUOFY-LJQANCHMSA-N 1 0 480.030 2.998 40 0 JFABRO COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(C)(=O)=O)c1 ZINC000224508501 569946675 /nfs/dbraw/zinc/94/66/75/569946675.db2.gz FWRUBYBGDKAMSF-SFHVURJKSA-N 1 0 475.611 2.771 40 0 JFABRO COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCC[NH+]1CCCCC1 ZINC000224599148 569950050 /nfs/dbraw/zinc/95/00/50/569950050.db2.gz ZKWFTYBZZRQDTL-UHFFFAOYSA-N 1 0 451.633 2.795 40 0 JFABRO CS(=O)(=O)N(CCCC(=O)NCc1cccc(C[NH+]2CCCC2)c1)c1ccc2c(c1)OCCO2 ZINC000224633661 569951685 /nfs/dbraw/zinc/95/16/85/569951685.db2.gz URAJIIIJVXGWOH-UHFFFAOYSA-N 1 0 487.622 2.916 40 0 JFABRO C[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000224778302 569957159 /nfs/dbraw/zinc/95/71/59/569957159.db2.gz XYAVTCRJNJGZST-SFHVURJKSA-N 1 0 473.595 2.525 40 0 JFABRO Cc1ccc(C)c(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(=O)(=O)N(C)C)c1 ZINC000224780050 569957300 /nfs/dbraw/zinc/95/73/00/569957300.db2.gz MTXMFTQRSAJAOM-UHFFFAOYSA-N 1 0 458.628 2.828 40 0 JFABRO CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1ccc2c(c1)OCCO2 ZINC000224823583 569959262 /nfs/dbraw/zinc/95/92/62/569959262.db2.gz DGMMHRAMZRYMJJ-UHFFFAOYSA-N 1 0 473.595 2.526 40 0 JFABRO O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CC[N@@H+](C4Cc5ccccc5C4)C[C@@H]13)O2 ZINC000253401558 570096787 /nfs/dbraw/zinc/09/67/87/570096787.db2.gz NGJFFHZGMFWHJL-GNKBHMEESA-N 1 0 487.600 2.593 40 0 JFABRO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CC[N@@H+]2CCC[C@H]2C1)OCCO3 ZINC000253499282 570100813 /nfs/dbraw/zinc/10/08/13/570100813.db2.gz SVXBMYNZMKAKJQ-MBSDFSHPSA-N 1 0 477.569 2.683 40 0 JFABRO Cc1cc(C)c2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CC[N@@H+]4CCC[C@H]4C3)c(=O)[nH]c2c1 ZINC000253499256 570100898 /nfs/dbraw/zinc/10/08/98/570100898.db2.gz SALFWCHEXNOMBM-YCRNBWNJSA-N 1 0 463.586 2.592 40 0 JFABRO Cc1nccn1C[C@@]1(O)CN(C(=O)c2cccc(OCc3cccc(F)c3)c2)CC[N@@H+](C)C1 ZINC000257203403 570108931 /nfs/dbraw/zinc/10/89/31/570108931.db2.gz APVWHGWOBZQWPK-RUZDIDTESA-N 1 0 452.530 2.729 40 0 JFABRO CNC(=O)[C@H]1CN(C(=O)C2(Cc3cccc(F)c3)CC[NH+](C)CC2)CCN1Cc1ccccc1 ZINC000257206697 570109894 /nfs/dbraw/zinc/10/98/94/570109894.db2.gz BEORGAQXPIAITA-XMMPIXPASA-N 1 0 466.601 2.539 40 0 JFABRO Cc1cccnc1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257206966 570110055 /nfs/dbraw/zinc/11/00/55/570110055.db2.gz BFRDZTULWWUZKU-RUZDIDTESA-N 1 0 473.017 2.858 40 0 JFABRO COc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 ZINC000409056033 570111760 /nfs/dbraw/zinc/11/17/60/570111760.db2.gz QSUUVZAODSGVRN-MAANWLFQSA-O 1 0 478.500 2.868 40 0 JFABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@@H]2c2ccccc2)cc1 ZINC000409059542 570113382 /nfs/dbraw/zinc/11/33/82/570113382.db2.gz QOGDLXNYIHUJNS-LEMNDLQOSA-O 1 0 460.510 2.729 40 0 JFABRO CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(CC(=O)Nc1ccnn1C1CCCC1)C2 ZINC000257227265 570116293 /nfs/dbraw/zinc/11/62/93/570116293.db2.gz FOJXIYULRKBADY-RCXJIHSJSA-N 1 0 464.614 2.820 40 0 JFABRO C[NH+](C)CCOc1cccc(CN2CCO[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)c1 ZINC000257243445 570121128 /nfs/dbraw/zinc/12/11/28/570121128.db2.gz IGZMVWFYDQKANR-XMMPIXPASA-N 1 0 461.990 2.806 40 0 JFABRO Cc1c(C)n(C[C@H](O)C[N@@H+](C)Cc2ccc(OCC(=O)N3CCOCC3)cc2)c2ccccc12 ZINC000257245727 570121788 /nfs/dbraw/zinc/12/17/88/570121788.db2.gz IQVZYMIVIXHWHQ-HSZRJFAPSA-N 1 0 465.594 2.989 40 0 JFABRO CN1CCN(C(=O)C[C@H]2CN(C(=O)CCn3cnc4ccccc43)CC[C@@H]2Oc2ccccc2)CC1 ZINC000257248259 570122652 /nfs/dbraw/zinc/12/26/52/570122652.db2.gz JCVYVLJCWJEJRA-NVQXNPDNSA-N 1 0 489.620 2.887 40 0 JFABRO CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)[C@]2(CCCc3cccnc3)CCC[N@H+](C)C2)C1 ZINC000257278737 570132372 /nfs/dbraw/zinc/13/23/72/570132372.db2.gz ODLKCMOMRSLAOH-KAYWLYCHSA-N 1 0 463.626 2.818 40 0 JFABRO Cc1cnn(CC(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)c1 ZINC000257283212 570133589 /nfs/dbraw/zinc/13/35/89/570133589.db2.gz OXFRWKQPNSUSOQ-VWLOTQADSA-N 1 0 488.032 2.697 40 0 JFABRO CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(CC(=O)Nc1ccc3c(c1)OCCCO3)C2 ZINC000257308089 570140932 /nfs/dbraw/zinc/14/09/32/570140932.db2.gz TVIYMNHDLNIAOJ-XCRWMPKNSA-N 1 0 478.593 2.670 40 0 JFABRO COc1ccc(NC(C)=O)cc1CNC(=O)C[N@H+]1C[C@@H]2[C@@H](Cc3cc(C)ncn3)CC[C@@H]2C1 ZINC000257323078 570145306 /nfs/dbraw/zinc/14/53/06/570145306.db2.gz WIRIBNNWCDSWLI-DNVFCKCGSA-N 1 0 451.571 2.569 40 0 JFABRO CS(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2C[NH+]2CCCC2)Oc2ccc(Cl)cc21 ZINC000260892750 570162063 /nfs/dbraw/zinc/16/20/63/570162063.db2.gz FQIPZHMLCYXQII-OAQYLSRUSA-N 1 0 463.987 2.779 40 0 JFABRO CS(=O)(=O)N1CCC[C@@H](c2nc(C(=O)N3CCC([NH+]4CCCCC4)CC3)c3ccccn32)C1 ZINC000306134433 570178466 /nfs/dbraw/zinc/17/84/66/570178466.db2.gz NNBFHJYJUPMXCJ-LJQANCHMSA-N 1 0 473.643 2.564 40 0 JFABRO C[NH+](C)CCNc1nc(Nc2ccccc2I)cc(-c2cccnc2)n1 ZINC000329071425 570183990 /nfs/dbraw/zinc/18/39/90/570183990.db2.gz ZPMQMHWXNHGOJH-UHFFFAOYSA-N 1 0 460.323 2.704 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(Cl)c3)CC2)=[NH+][C@H]1c1ccc(OC)cc1 ZINC000020636957 195191775 /nfs/dbraw/zinc/19/17/75/195191775.db2.gz DIWVLPSUNRJOQI-SFTDATJTSA-N 1 0 470.957 2.877 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccc(Cl)cc1 ZINC000020637154 195191985 /nfs/dbraw/zinc/19/19/85/195191985.db2.gz VWAUZPFSQBPMKT-LEWJYISDSA-N 1 0 470.957 2.877 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1ccc(C)cc1 ZINC000020674580 195199502 /nfs/dbraw/zinc/19/95/02/195199502.db2.gz HAZRJMKGHAFPTL-YADHBBJMSA-N 1 0 450.539 2.532 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1cccc(Cl)c1 ZINC000020801729 195227116 /nfs/dbraw/zinc/22/71/16/195227116.db2.gz NYKRTIRQGUPYBL-SFTDATJTSA-N 1 0 470.957 2.877 40 0 JFABRO COCC[NH+]1CCN(c2ccc(NCc3cc4cc(OC)c(OC)cc4[nH]c3=O)cc2)CC1 ZINC000057718188 195358076 /nfs/dbraw/zinc/35/80/76/195358076.db2.gz AUCHOQIMRQXZQW-UHFFFAOYSA-N 1 0 452.555 2.926 40 0 JFABRO COCC[NH+]1CCN(c2ccc(N(C)Cc3cc4ccc(OC)cc4n(C)c3=O)cc2)CC1 ZINC000057721687 195358444 /nfs/dbraw/zinc/35/84/44/195358444.db2.gz FQGUHHRRNWMVDT-UHFFFAOYSA-N 1 0 450.583 2.952 40 0 JFABRO COc1cc(CN2C[C@@H](C[NH+](C)C)[C@]3(C2)CCc2ccccc2C(=O)N3)cc(OC)c1OC ZINC000057773932 195359771 /nfs/dbraw/zinc/35/97/71/195359771.db2.gz UHDLVXRZVDZTTC-FQRUVTKNSA-N 1 0 453.583 2.821 40 0 JFABRO CC[NH+](CC)CCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000006193059 520619519 /nfs/dbraw/zinc/61/95/19/520619519.db2.gz SSFFOOBXQBNXCV-UHFFFAOYSA-N 1 0 487.714 2.967 40 0 JFABRO CC[NH+](CC)CCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000006193065 520619701 /nfs/dbraw/zinc/61/97/01/520619701.db2.gz FIGVIAHQQHRAPN-UHFFFAOYSA-N 1 0 487.714 2.967 40 0 JFABRO CCS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc2c(c1)OCCO2 ZINC000044872223 521659189 /nfs/dbraw/zinc/65/91/89/521659189.db2.gz RQQHZSCSOJGDCO-UHFFFAOYSA-N 1 0 473.595 2.526 40 0 JFABRO C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc2ccccc2c1 ZINC000005707438 524824664 /nfs/dbraw/zinc/82/46/64/524824664.db2.gz XNTZVXIZBNJULD-GKVQRAMASA-N 1 0 458.562 2.844 40 0 JFABRO O=C(C1CC[NH2+]CC1)N1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]2C1 ZINC000004235972 526308380 /nfs/dbraw/zinc/30/83/80/526308380.db2.gz LVROPHPNSGYNLE-OAQYLSRUSA-N 1 0 486.494 2.977 40 0 biogenic,in-vitro JFABRO O=C(NCCC[NH+]1CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 ZINC000020459436 527664070 /nfs/dbraw/zinc/66/40/70/527664070.db2.gz DQSZLJIQTWNLLX-UHFFFAOYSA-N 1 0 486.476 2.983 40 0 JFABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000009062908 554880386 /nfs/dbraw/zinc/88/03/86/554880386.db2.gz SVURYZJYEYSSKP-UHFFFAOYSA-N 1 0 457.596 2.867 40 0 JFABRO Cc1ccccc1Cn1c(N2CC[NH+](CCCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009290815 555065209 /nfs/dbraw/zinc/06/52/09/555065209.db2.gz CJDXAVZRFYGSIZ-UHFFFAOYSA-N 1 0 472.593 2.535 40 0 JFABRO CC(C)CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC1 ZINC000009291229 555065699 /nfs/dbraw/zinc/06/56/99/555065699.db2.gz SJEZYKJCCVJHLE-UHFFFAOYSA-N 1 0 479.412 2.947 40 0 JFABRO COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCC[NH+]1CCC(C)CC1 ZINC000013646751 555551113 /nfs/dbraw/zinc/55/11/13/555551113.db2.gz VWONXMGBIRLIBG-UHFFFAOYSA-N 1 0 451.633 2.968 40 0 JFABRO CC[N@H+](CCCNC(=O)Cn1nc(C)n2c(cc3c2cccc3OC)c1=O)Cc1ccccc1 ZINC000009971719 555570192 /nfs/dbraw/zinc/57/01/92/555570192.db2.gz SCBFUSQKRPKECH-UHFFFAOYSA-N 1 0 461.566 2.995 40 0 JFABRO COc1ccc(S(=O)(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)cc1I ZINC000010544064 555726066 /nfs/dbraw/zinc/72/60/66/555726066.db2.gz YQGVKKZVLZZPGH-OKILXGFUSA-N 1 0 466.385 2.946 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)CC1 ZINC000022829911 555956083 /nfs/dbraw/zinc/95/60/83/555956083.db2.gz GJZKFAYOGXJUPX-UHFFFAOYSA-N 1 0 479.046 2.674 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 ZINC000022933747 555986312 /nfs/dbraw/zinc/98/63/12/555986312.db2.gz HVWPBHHJAGHWEF-VWLOTQADSA-N 1 0 452.624 2.828 40 0 JFABRO Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CC[N@@H+]4CCC[C@@H]4C3)cc2c1 ZINC000019220928 556335278 /nfs/dbraw/zinc/33/52/78/556335278.db2.gz NGGZVTMQNDYRRX-ZJSXRUAMSA-N 1 0 455.566 2.741 40 0 JFABRO CCC[NH+]1CCN([C@H](c2nnnn2C2CCCC2)c2cc3cc(OC)ccc3[nH]c2=O)CC1 ZINC000019503427 556350339 /nfs/dbraw/zinc/35/03/39/556350339.db2.gz VSPJKXLDCVTCFD-QFIPXVFZSA-N 1 0 451.575 2.755 40 0 JFABRO COC(=O)C1=C(O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=[NH+][C@@H]1c1ccccc1 ZINC000019818077 556384919 /nfs/dbraw/zinc/38/49/19/556384919.db2.gz MVKGETZSXXGFTD-RTBURBONSA-N 1 0 460.456 2.844 40 0 JFABRO C[N@@H+]1[C@@H]2CCN(Cc3cccc(Cl)c3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1ccccc1 ZINC000096536586 560052454 /nfs/dbraw/zinc/05/24/54/560052454.db2.gz OHBCKUNRRBAYFI-ZDXQCDESSA-N 1 0 455.002 2.810 40 0 biogenic,in-vitro JFABRO COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CC[NH+](Cc4ccc(C)o4)CC3)O2)c1 ZINC000096036637 569732224 /nfs/dbraw/zinc/73/22/24/569732224.db2.gz KNWYKOUFRIRJBD-QFIPXVFZSA-N 1 0 450.539 3.000 40 0 JFABRO CC1(C)CC(NC(=O)[C@H]2CC[C@H](CNC(=O)CNC(=O)c3ccccc3)CC2)CC(C)(C)[NH2+]1 ZINC000101460110 569798358 /nfs/dbraw/zinc/79/83/58/569798358.db2.gz AFUQUSMAYNCIRO-PUZFROQSSA-N 1 0 456.631 2.764 40 0 JFABRO CS(=O)(=O)N1C[C@H](C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)Oc2ccc(Cl)cc21 ZINC000038831873 569808616 /nfs/dbraw/zinc/80/86/16/569808616.db2.gz DYFDDFHVVGBPOE-OAQYLSRUSA-N 1 0 463.987 2.779 40 0 JFABRO CCN1c2ccccc2[C@@]2(C1=O)[C@H]1C(=O)N(c3sc(C)c(C)c3C(=O)OC)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000103519471 569835739 /nfs/dbraw/zinc/83/57/39/569835739.db2.gz ZAXCYTAEYWYOIT-RKZHYGFVSA-N 1 0 493.585 2.997 40 0 JFABRO CN1CC[N@H+](Cc2ccccc2)C[C@H]1c1nnc2ccc(C(=O)NCCc3ccccn3)cn21 ZINC000107189321 569856255 /nfs/dbraw/zinc/85/62/55/569856255.db2.gz AYZDTKRIECVLEU-QHCPKHFHSA-N 1 0 455.566 2.586 40 0 JFABRO C[C@H](C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000113967161 569862687 /nfs/dbraw/zinc/86/26/87/569862687.db2.gz PHNHHADADHVPAM-OAHLLOKOSA-N 1 0 452.527 2.510 40 0 JFABRO COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000223266305 569905433 /nfs/dbraw/zinc/90/54/33/569905433.db2.gz OCCZAEUYGUZHSM-UHFFFAOYSA-N 1 0 485.650 2.977 40 0 JFABRO CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223647883 569918830 /nfs/dbraw/zinc/91/88/30/569918830.db2.gz ONVIIBPWKHMSHX-DNQXCXABSA-N 1 0 485.654 2.758 40 0 JFABRO COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223684724 569919888 /nfs/dbraw/zinc/91/98/88/569919888.db2.gz HIZKQVLLSVWWGK-DNQXCXABSA-N 1 0 485.654 2.758 40 0 JFABRO CS(=O)(=O)N(CC(=O)NCCC[N@@H+]1CCc2ccccc2C1)Cc1ccccc1Cl ZINC000224639490 569951850 /nfs/dbraw/zinc/95/18/50/569951850.db2.gz NWPNRVMYCXJUCN-UHFFFAOYSA-N 1 0 450.004 2.666 40 0 JFABRO COc1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)c(OC)c1 ZINC000224654075 569952310 /nfs/dbraw/zinc/95/23/10/569952310.db2.gz YWNMLISWNDZRNQ-UHFFFAOYSA-N 1 0 475.611 2.772 40 0 JFABRO CS(=O)(=O)N(CCCC(=O)NCCC[N@@H+]1CCc2ccccc2C1)c1ccc2c(c1)OCCO2 ZINC000224977684 569966871 /nfs/dbraw/zinc/96/68/71/569966871.db2.gz DWLSMUHNBVPXBO-UHFFFAOYSA-N 1 0 487.622 2.569 40 0 JFABRO COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCC[NH+]1CCCCCC1 ZINC000225725614 570018014 /nfs/dbraw/zinc/01/80/14/570018014.db2.gz BWMZOMDYVABBHG-UHFFFAOYSA-N 1 0 451.633 2.795 40 0 JFABRO COc1cccc(N(CCCC(=O)NCCC[N@@H+]2CCc3ccccc3C2)S(C)(=O)=O)c1 ZINC000225822406 570023483 /nfs/dbraw/zinc/02/34/83/570023483.db2.gz OKMZESWZXKJEGN-UHFFFAOYSA-N 1 0 459.612 2.806 40 0 JFABRO COc1ccccc1CCN1C(=O)N[C@@H](CCC(=O)NC[C@H]2CCC[N@@H+]3CCCC[C@@H]23)C1=O ZINC000252572228 570083461 /nfs/dbraw/zinc/08/34/61/570083461.db2.gz YZUWTDHXIVMNAW-HKBOAZHASA-N 1 0 456.587 2.523 40 0 JFABRO CC(C)C[N@@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)N2CC[C@@H](O)C2)C(=O)C1 ZINC000253403193 570096896 /nfs/dbraw/zinc/09/68/96/570096896.db2.gz PMMOIWIJDLWVRF-PLIZHBAWSA-N 1 0 469.626 2.541 40 0 JFABRO Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CC[N@@H+]4CCC[C@H]4C3)c(=O)[nH]c2c1 ZINC000253499252 570100822 /nfs/dbraw/zinc/10/08/22/570100822.db2.gz SALFWCHEXNOMBM-SFYKDHMMSA-N 1 0 463.586 2.592 40 0 JFABRO CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1CC(=O)NC(c1ccccc1)c1ccccc1 ZINC000257201600 570108213 /nfs/dbraw/zinc/10/82/13/570108213.db2.gz AIHDCEVQEBYJSM-RUZDIDTESA-N 1 0 456.590 2.825 40 0 JFABRO O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1cncs1 ZINC000257205909 570109598 /nfs/dbraw/zinc/10/95/98/570109598.db2.gz BBAPIBANUCEGTJ-HTDNTCHWSA-N 1 0 482.581 2.784 40 0 JFABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000409059533 570113403 /nfs/dbraw/zinc/11/34/03/570113403.db2.gz RXTWSFKMBGXAGJ-JWQCQUIFSA-O 1 0 473.553 2.786 40 0 JFABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000409059535 570113407 /nfs/dbraw/zinc/11/34/07/570113407.db2.gz RXTWSFKMBGXAGJ-LOSJGSFVSA-O 1 0 473.553 2.786 40 0 JFABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@H]2c2ccccc2)cc1 ZINC000409059539 570113426 /nfs/dbraw/zinc/11/34/26/570113426.db2.gz QOGDLXNYIHUJNS-GZUHYISBSA-O 1 0 460.510 2.729 40 0 JFABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3OC)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000409059894 570113654 /nfs/dbraw/zinc/11/36/54/570113654.db2.gz YIVULXXTBZFBRT-HTZJYPRQSA-O 1 0 460.510 2.729 40 0 JFABRO CNC(=O)[C@@H]1CN(CCc2ccccc2)CCN1C(=O)c1cccnc1Oc1ccc(C)nc1 ZINC000257234999 570118580 /nfs/dbraw/zinc/11/85/80/570118580.db2.gz GVYRROZRMPBOLX-QHCPKHFHSA-N 1 0 459.550 2.692 40 0 JFABRO CN(C[C@]1(O)CCCN(c2ccnc3ccncc32)C1)C(=O)c1cccc(Cn2cccn2)c1 ZINC000257244741 570121473 /nfs/dbraw/zinc/12/14/73/570121473.db2.gz IMPKORTWKYLVFM-AREMUKBSSA-N 1 0 456.550 2.978 40 0 JFABRO CN1CCN(C(=O)C[C@H]2CN(C(=O)C[N@H+](C)C3CCCC3)CC[C@@H]2Oc2cccc(Cl)c2)CC1 ZINC000257249647 570122999 /nfs/dbraw/zinc/12/29/99/570122999.db2.gz JJFFYCATXYYKCR-RDPSFJRHSA-N 1 0 491.076 2.974 40 0 JFABRO CC(=O)N[C@]12CN(CC(=O)Nc3ccc4c(c3)OCCCO4)[C@H](c3ccccc3)[C@H]1CC[N@@H+](C)C2 ZINC000257256374 570125137 /nfs/dbraw/zinc/12/51/37/570125137.db2.gz KLEDLTYDSLUXDO-GDKKVTFASA-N 1 0 478.593 2.670 40 0 JFABRO COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[N@H+](CC(=O)NCCc4nc5ccccc5[nH]4)C[C@@H]32)cc1 ZINC000257271432 570130089 /nfs/dbraw/zinc/13/00/89/570130089.db2.gz MYHQOOMUGSEPNY-TZBSWOFLSA-N 1 0 475.593 2.567 40 0 JFABRO CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)[C@]2(CCCc3ccncc3)CCC[N@H+](C)C2)C1 ZINC000257296084 570137271 /nfs/dbraw/zinc/13/72/71/570137271.db2.gz RBEHDBKKENRGLB-KAYWLYCHSA-N 1 0 463.626 2.818 40 0 JFABRO COc1ccc(C(=O)N2C[C@H](O)[C@@H]([N@@H+]3CCc4ccccc4C3)C2)cc1OCc1ccccn1 ZINC000257296900 570137420 /nfs/dbraw/zinc/13/74/20/570137420.db2.gz REXHPYVHENQULL-ZEQRLZLVSA-N 1 0 459.546 2.913 40 0 JFABRO Cc1cc(C)n(CCOc2ccc(C[NH2+]C[C@@]3(O)CCCN(c4cc(N(C)C)ncn4)C3)cc2)n1 ZINC000257299305 570138175 /nfs/dbraw/zinc/13/81/75/570138175.db2.gz RPMUDLGHXCXTTQ-SANMLTNESA-N 1 0 479.629 2.556 40 0 JFABRO Cc1cc(C)n(CCOc2ccc(C[NH2+]C[C@]3(O)CCCN(c4cc(N(C)C)ncn4)C3)cc2)n1 ZINC000257299304 570138218 /nfs/dbraw/zinc/13/82/18/570138218.db2.gz RPMUDLGHXCXTTQ-AREMUKBSSA-N 1 0 479.629 2.556 40 0 JFABRO CC(=O)N[C@]12CN(CC(=O)Nc3cc(C)ccc3F)[C@H](c3ccccc3)[C@H]1CCN(C(C)=O)C2 ZINC000257312475 570142305 /nfs/dbraw/zinc/14/23/05/570142305.db2.gz UODAZTXTJUGWPE-LPPUWEFUSA-N 1 0 466.557 2.873 40 0 JFABRO COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(CC(=O)Nc4cc(OC)ccc4NC(C)=O)C[C@@H]32)cc1 ZINC000257317021 570143702 /nfs/dbraw/zinc/14/37/02/570143702.db2.gz VIAMLROCSHKEPX-JQYIIUTOSA-N 1 0 494.592 2.937 40 0 JFABRO O=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCC[NH+]1CCN(c2ncccn2)CC1 ZINC000003851410 194364524 /nfs/dbraw/zinc/36/45/24/194364524.db2.gz ACSCSDAKHQIFAD-UHFFFAOYSA-N 1 0 456.550 2.545 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1ccc(C)cc1 ZINC000020674583 195199388 /nfs/dbraw/zinc/19/93/88/195199388.db2.gz HAZRJMKGHAFPTL-VXKWHMMOSA-N 1 0 450.539 2.532 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@@H]1c1cccc(C)c1 ZINC000020801507 195227102 /nfs/dbraw/zinc/22/71/02/195227102.db2.gz VNZYXPQXYKZOCE-FGZHOGPDSA-N 1 0 450.539 2.532 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1cccc(C)c1 ZINC000020801517 195227110 /nfs/dbraw/zinc/22/71/10/195227110.db2.gz VNZYXPQXYKZOCE-VXKWHMMOSA-N 1 0 450.539 2.532 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@@H]1c1cccc(C)c1 ZINC000020801511 195227202 /nfs/dbraw/zinc/22/72/02/195227202.db2.gz VNZYXPQXYKZOCE-FCHUYYIVSA-N 1 0 450.539 2.532 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@H]1c1cccc(Cl)c1 ZINC000020801625 195227209 /nfs/dbraw/zinc/22/72/09/195227209.db2.gz YSIUJLDNRJIBJY-SFTDATJTSA-N 1 0 454.958 2.864 40 0 JFABRO O[C@@H](COCCOc1ccc(Br)cc1)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000026780673 518203416 /nfs/dbraw/zinc/20/34/16/518203416.db2.gz XYDAUYBXIVRUSD-HXUWFJFHSA-N 1 0 493.398 2.752 40 0 JFABRO CCOc1cc(C[NH2+]CCO)cc(I)c1OCC(=O)Nc1ccccc1 ZINC000016688347 520714821 /nfs/dbraw/zinc/71/48/21/520714821.db2.gz YMNRPCGBNXEQLV-UHFFFAOYSA-N 1 0 470.307 2.789 40 0 JFABRO C[NH+](C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCc1ccccc1 ZINC000006198566 521749749 /nfs/dbraw/zinc/74/97/49/521749749.db2.gz OIQIZSQQLYVDSW-UHFFFAOYSA-N 1 0 466.607 2.780 40 0 JFABRO COc1cc2c(cc1OC)[C@@H](C[NH2+]CCCN1CCc3cc(OC)c(OC)cc3CC1=O)C2 ZINC000038734073 523038879 /nfs/dbraw/zinc/03/88/79/523038879.db2.gz NMQMGNXUIKUPAF-HXUWFJFHSA-N 1 0 454.567 2.968 40 0 in-vitro JFABRO C[NH+]1CCN(CCCNC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)CC1 ZINC000022829487 523896629 /nfs/dbraw/zinc/89/66/29/523896629.db2.gz INEBFQXNQKYQHB-UHFFFAOYSA-N 1 0 499.464 2.942 40 0 JFABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)NCCCN3CCOCC3)cc2c1 ZINC000006197728 524057758 /nfs/dbraw/zinc/05/77/58/524057758.db2.gz LAMKXKWNBSJADI-UHFFFAOYSA-N 1 0 487.714 2.831 40 0 JFABRO COc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(C)(=O)=O)c(OC)c1 ZINC000044873785 524361478 /nfs/dbraw/zinc/36/14/78/524361478.db2.gz CGYBMPVOCBSYDL-UHFFFAOYSA-N 1 0 475.611 2.772 40 0 JFABRO COC(=O)c1ccccc1NC(=S)N(CC[NH+](C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000000891535 553829401 /nfs/dbraw/zinc/82/94/01/553829401.db2.gz PNAQUSZHPWQELX-UHFFFAOYSA-N 1 0 496.589 2.847 40 0 JFABRO COc1ccccc1NC(=O)Nc1ccc(=O)n2c1[C@@H]1C[C@H](C2)C[N@@H+](C2CCN(C(C)=O)CC2)C1 ZINC000008300439 554565929 /nfs/dbraw/zinc/56/59/29/554565929.db2.gz GHBYKYISHWWNIO-RBUKOAKNSA-N 1 0 479.581 2.931 40 0 biogenic,in-vitro JFABRO NC(=O)C1([NH+]2CCCCC2)CCN([C@@H]2CC(=O)N(CC(c3ccccc3)c3ccccc3)C2=O)CC1 ZINC000008931728 554826048 /nfs/dbraw/zinc/82/60/48/554826048.db2.gz UUBITFCZCTULGD-RUZDIDTESA-N 1 0 488.632 2.752 40 0 JFABRO COc1ccc(NC(=O)C2CC[NH+](Cc3ccc(C)cc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009062594 554880180 /nfs/dbraw/zinc/88/01/80/554880180.db2.gz MSALSASRHVIALO-UHFFFAOYSA-N 1 0 487.622 2.875 40 0 JFABRO COc1ccc(NC(=O)C2CC[NH+](Cc3cccc(C)c3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009062572 554880187 /nfs/dbraw/zinc/88/01/87/554880187.db2.gz PLCFKFNOZNHENA-UHFFFAOYSA-N 1 0 487.622 2.875 40 0 JFABRO Cn1c2nc3n(c2c(=O)n(C)c1=O)CC(C(C)(C)C)=NN3Cc1ccc(Br)cc1 ZINC000009291780 555066198 /nfs/dbraw/zinc/06/61/98/555066198.db2.gz FNLJIRMHJWISHH-UHFFFAOYSA-N 1 0 459.348 2.619 40 0 JFABRO CC(C)[C@@H](c1nnnn1C1CCCCC1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498797 555424625 /nfs/dbraw/zinc/42/46/25/555424625.db2.gz XQQCAIGGOIFSIE-QHCPKHFHSA-N 1 0 482.585 2.983 40 0 JFABRO CC[NH+](CC)CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(C)cc1 ZINC000009831387 555533509 /nfs/dbraw/zinc/53/35/09/555533509.db2.gz GJXDKFVSVDNGHS-UHFFFAOYSA-N 1 0 460.582 2.792 40 0 JFABRO O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCC1 ZINC000013649692 555553735 /nfs/dbraw/zinc/55/37/35/555553735.db2.gz FJGPWGCHVGQGED-UHFFFAOYSA-N 1 0 473.595 2.645 40 0 JFABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc(C)c(C)cc3[nH]c2=O)CC1 ZINC000019940795 555559124 /nfs/dbraw/zinc/55/91/24/555559124.db2.gz SHWCXPZXMIDICL-XMMPIXPASA-N 1 0 457.582 2.907 40 0 JFABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(OC)cc2)c2cc3cc(C)ccc3[nH]c2=O)CC1 ZINC000019941360 555560226 /nfs/dbraw/zinc/56/02/26/555560226.db2.gz KZLYMJVCPRZDLG-DEOSSOPVSA-N 1 0 473.581 2.607 40 0 JFABRO COc1ccc(N(CC(=O)NCCC[NH+]2CCCC2)S(=O)(=O)c2ccccc2)c(OC)c1 ZINC000013671979 555563464 /nfs/dbraw/zinc/56/34/64/555563464.db2.gz HBIJDKJYPKJILH-UHFFFAOYSA-N 1 0 461.584 2.501 40 0 JFABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+](C)C)c2cccc(Br)c2)cc1 ZINC000010111542 555622794 /nfs/dbraw/zinc/62/27/94/555622794.db2.gz WNGIVIJFKXFSIA-UHFFFAOYSA-N 1 0 454.390 2.631 40 0 JFABRO CCOc1ccc(N(CC(=O)NCC[NH+](C)C)S(=O)(=O)c2ccc(SC)cc2)cc1 ZINC000010111581 555622869 /nfs/dbraw/zinc/62/28/69/555622869.db2.gz XUMFHPXSOAUVMU-UHFFFAOYSA-N 1 0 451.614 2.680 40 0 JFABRO COc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+](C)C)c2ccc(C)cc2)cc1Br ZINC000010111582 555622929 /nfs/dbraw/zinc/62/29/29/555622929.db2.gz VRMXEKCFHYLSBP-UHFFFAOYSA-N 1 0 484.416 2.639 40 0 JFABRO C[NH+]1CCN(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2)CC1 ZINC000015613275 555919173 /nfs/dbraw/zinc/91/91/73/555919173.db2.gz ALXGRFJSUHYSMN-SFHVURJKSA-N 1 0 460.575 2.617 40 0 JFABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000015614093 555919337 /nfs/dbraw/zinc/91/93/37/555919337.db2.gz FNFWZOJETMIOSX-UHFFFAOYSA-N 1 0 457.596 2.623 40 0 JFABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CC[NH+](C)CC3)ccc2C)cc1C ZINC000022822142 555955404 /nfs/dbraw/zinc/95/54/04/555955404.db2.gz KTIVTIWGKFVXRE-UHFFFAOYSA-N 1 0 458.628 2.780 40 0 JFABRO COc1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CC[NH+](C3CCCC3)CC2)cc1OC ZINC000022929024 555980926 /nfs/dbraw/zinc/98/09/26/555980926.db2.gz RAUQECWNAXZBJU-REWPJTCUSA-N 1 0 456.591 2.519 40 0 JFABRO COc1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CC[NH+](C3CCCC3)CC2)c(OC)c1 ZINC000022928999 555980934 /nfs/dbraw/zinc/98/09/34/555980934.db2.gz KTWILKWYLMIZCO-REWPJTCUSA-N 1 0 456.591 2.519 40 0 JFABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CC[NH+](C)CC2)c2cccc(Cl)c2C)cc1 ZINC000022934614 555986972 /nfs/dbraw/zinc/98/69/72/555986972.db2.gz ZEWFDHCWKWIUTG-UHFFFAOYSA-N 1 0 493.073 2.906 40 0 JFABRO Cc1ccc(N(CC(=O)NCCCN2CC[NH+](C)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C ZINC000022935187 555988127 /nfs/dbraw/zinc/98/81/27/555988127.db2.gz POHIEPWKWXISNL-UHFFFAOYSA-N 1 0 493.073 2.906 40 0 JFABRO O[C@H](COCCOc1ccc(Br)cc1)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000026780675 556262518 /nfs/dbraw/zinc/26/25/18/556262518.db2.gz XYDAUYBXIVRUSD-FQEVSTJZSA-N 1 0 493.398 2.752 40 0 JFABRO COc1ccc(OC)c([C@H](c2nnnn2C[C@@H]2CCCO2)N2CC[NH+](C3CCCC3)CC2)c1 ZINC000019367032 556346163 /nfs/dbraw/zinc/34/61/63/556346163.db2.gz LXSCLYNNJHAHHH-NZQKXSOJSA-N 1 0 456.591 2.519 40 0 JFABRO CCC[NH+]1CCN([C@@H](c2nnnn2C2CCCC2)c2cc3cc(OC)ccc3[nH]c2=O)CC1 ZINC000019503425 556350382 /nfs/dbraw/zinc/35/03/82/556350382.db2.gz VSPJKXLDCVTCFD-JOCHJYFZSA-N 1 0 451.575 2.755 40 0 JFABRO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CC[NH+](CC)CC3)cc2c1 ZINC000019527946 556351954 /nfs/dbraw/zinc/35/19/54/556351954.db2.gz KNJIUEZVXNQLPG-XMMPIXPASA-N 1 0 473.581 2.689 40 0 JFABRO C[N@H+](CCc1ccccn1)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(Cl)cc1 ZINC000067870730 560050586 /nfs/dbraw/zinc/05/05/86/560050586.db2.gz HPCOCPFYCODHPE-CNNODRBYSA-N 1 0 463.047 2.898 40 0 biogenic,in-vitro JFABRO CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000008673118 569592851 /nfs/dbraw/zinc/59/28/51/569592851.db2.gz SXLYGBGVPSJFHR-IMIIHFCZSA-N 1 0 480.517 2.716 40 0 JFABRO CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)cc1)[NH2+][C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000035375166 569684442 /nfs/dbraw/zinc/68/44/42/569684442.db2.gz QSTHZYIDJKOOMJ-YRVIIDLLSA-N 1 0 498.377 2.916 40 0 JFABRO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000101344779 569793809 /nfs/dbraw/zinc/79/38/09/569793809.db2.gz NFPIGKHDJZHKST-PAXILDSZSA-N 1 0 465.893 2.808 40 0 JFABRO Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1ccc(C[NH+]3CCCCC3)cc1)O2 ZINC000038831839 569808626 /nfs/dbraw/zinc/80/86/26/569808626.db2.gz HIQQOIKKXNHVSR-HSZRJFAPSA-N 1 0 457.596 2.824 40 0 JFABRO CCS(=O)(=O)N1C[C@H](C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)Oc2ccccc21 ZINC000044874892 569839867 /nfs/dbraw/zinc/83/98/67/569839867.db2.gz IHRYYHMSRGPICO-HSZRJFAPSA-N 1 0 457.596 2.906 40 0 JFABRO O=[N+]1c2ccccc2N(O)[C@@H](CSc2nc3ccccc3[nH]2)[C@H]1CSc1nc2ccccc2[nH]1 ZINC000104477267 569845739 /nfs/dbraw/zinc/84/57/39/569845739.db2.gz BDCZXDLXAXXNER-SZPZYZBQSA-N 1 0 488.598 2.752 40 0 JFABRO CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223647746 569918863 /nfs/dbraw/zinc/91/88/63/569918863.db2.gz ONVIIBPWKHMSHX-ZEQRLZLVSA-N 1 0 485.654 2.758 40 0 JFABRO CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1 ZINC000224247438 569938035 /nfs/dbraw/zinc/93/80/35/569938035.db2.gz WILIQSUASNGROX-UHFFFAOYSA-N 1 0 480.030 2.998 40 0 JFABRO O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCN(c2cn[nH+]c(N3CCOCC3)c2)CC1 ZINC000224333458 569940953 /nfs/dbraw/zinc/94/09/53/569940953.db2.gz FCFVTEMQUSBMCY-UHFFFAOYSA-N 1 0 481.578 2.616 40 0 JFABRO CN1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2Cl)CC1 ZINC000224507551 569946688 /nfs/dbraw/zinc/94/66/88/569946688.db2.gz CKXFLHUGUHNKKC-UHFFFAOYSA-N 1 0 491.057 2.802 40 0 JFABRO COc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1C(=O)N1CCOCC1 ZINC000224666644 569952864 /nfs/dbraw/zinc/95/28/64/569952864.db2.gz VSVUELFQGOUZIY-UHFFFAOYSA-N 1 0 487.622 2.632 40 0 JFABRO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224669059 569952972 /nfs/dbraw/zinc/95/29/72/569952972.db2.gz QHQKTCXDCKRBII-UHFFFAOYSA-N 1 0 471.623 2.932 40 0 JFABRO Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)O2 ZINC000224838105 569959815 /nfs/dbraw/zinc/95/98/15/569959815.db2.gz PPQRPHDXFUJEDM-QHCPKHFHSA-N 1 0 457.596 2.824 40 0 JFABRO Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@]2(C[NH3+])NC(=O)OC(C)(C)C)cc1 ZINC000242543521 570053874 /nfs/dbraw/zinc/05/38/74/570053874.db2.gz KDLJEIGSIQCGMX-VIZSFHNOSA-N 1 0 460.552 2.886 40 0 JFABRO COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)NC[C@H]3CCC[N@@H+]4CCCC[C@H]34)C2=O)cc1 ZINC000252523059 570083081 /nfs/dbraw/zinc/08/30/81/570083081.db2.gz BTHXAPUXVRAWKI-BAGYTPMASA-N 1 0 456.587 2.523 40 0 JFABRO COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)NC[C@H]3CCC[N@@H+]4CCCC[C@@H]34)C2=O)cc1 ZINC000252523061 570083090 /nfs/dbraw/zinc/08/30/90/570083090.db2.gz BTHXAPUXVRAWKI-HJNYFJLDSA-N 1 0 456.587 2.523 40 0 JFABRO COc1ccccc1CCN1C(=O)N[C@@H](CCC(=O)NC[C@H]2CCC[N@@H+]3CCCC[C@H]23)C1=O ZINC000252572229 570083463 /nfs/dbraw/zinc/08/34/63/570083463.db2.gz YZUWTDHXIVMNAW-QHAWAJNXSA-N 1 0 456.587 2.523 40 0 JFABRO CC(C)N1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NCC[NH+]2CCCC2)C(=O)C1 ZINC000253400103 570096609 /nfs/dbraw/zinc/09/66/09/570096609.db2.gz KPMJOYAIKICDLL-JZODFCAHSA-N 1 0 482.669 2.912 40 0 JFABRO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CC[N@@H+]4CCC[C@H]4C3)cc2c1 ZINC000253499243 570100858 /nfs/dbraw/zinc/10/08/58/570100858.db2.gz RPSAIRVSTJFWPO-SXWKCWPCSA-N 1 0 463.586 2.538 40 0 JFABRO Cn1c2ccc(NC(=O)CN3CC[C@@]4(CCCO4)[C@@H](OCc4ccccc4)C3)cc2oc1=O ZINC000257205831 570109512 /nfs/dbraw/zinc/10/95/12/570109512.db2.gz BATUMDGAGIWCJF-DHLKQENFSA-N 1 0 451.523 2.910 40 0 JFABRO CC(=O)N[C@]12CN(CC(=O)Nc3ccc4[nH]c(C)nc4c3)[C@H](c3ccccc3)[C@H]1CC[N@@H+](C)C2 ZINC000257206969 570110003 /nfs/dbraw/zinc/11/00/03/570110003.db2.gz BFRLTYYUTNDBGU-LPPUWEFUSA-N 1 0 460.582 2.693 40 0 JFABRO COc1ccc([C@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 ZINC000409055870 570111719 /nfs/dbraw/zinc/11/17/19/570111719.db2.gz LJWZNXHCAZKOBW-PVTRQTPWSA-O 1 0 460.510 2.729 40 0 JFABRO CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)c3cncnc3)CC2)CC1 ZINC000257213533 570112037 /nfs/dbraw/zinc/11/20/37/570112037.db2.gz CHYWYECQOMBGEO-UHFFFAOYSA-N 1 0 471.989 2.596 40 0 JFABRO COc1ccc(C[N@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2cc(C)no2)cc1 ZINC000257214533 570112527 /nfs/dbraw/zinc/11/25/27/570112527.db2.gz CMJIIFWPCDXDMI-HTDNTCHWSA-N 1 0 469.513 2.942 40 0 JFABRO CN1CCN(C(=O)C[C@H]2CN(C(=O)Cc3ccccc3F)CC[C@@H]2Oc2ccccc2)CC1 ZINC000257232928 570117873 /nfs/dbraw/zinc/11/78/73/570117873.db2.gz GMZNBYLRSRASBP-URXFXBBRSA-N 1 0 453.558 2.828 40 0 JFABRO COc1ccc(C[N@H+](C)[C@H]2CN(CC(=O)Nc3ncc(Cc4ccccc4)s3)C[C@@H]2O)cc1 ZINC000257261726 570126866 /nfs/dbraw/zinc/12/68/66/570126866.db2.gz LINYMBCKPBLTOM-GOTSBHOMSA-N 1 0 466.607 2.858 40 0 JFABRO C[NH+]1CCC(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)CC1 ZINC000257263217 570127415 /nfs/dbraw/zinc/12/74/15/570127415.db2.gz LOXMRSPOGHLIOZ-RUZDIDTESA-N 1 0 478.033 2.918 40 0 JFABRO CN(C[C@]1(O)CCN(c2ccnc3cccnc32)C1)C(=O)c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000257264808 570127942 /nfs/dbraw/zinc/12/79/42/570127942.db2.gz LWBYZPCWVUNBSG-HHHXNRCGSA-N 1 0 475.593 2.818 40 0 JFABRO Cc1ccc(Oc2ncccc2C(=O)N2CC[C@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cn1 ZINC000257270180 570129716 /nfs/dbraw/zinc/12/97/16/570129716.db2.gz MTBUWDSUWBNLEH-MHZLTWQESA-N 1 0 473.577 2.977 40 0 JFABRO Cc1nccn1Cc1ccccc1C(=O)N1CC[C@](O)(C[NH+]2CCN(c3ccccc3)CC2)C1 ZINC000257277106 570131744 /nfs/dbraw/zinc/13/17/44/570131744.db2.gz NWLILZDEIZDYAE-MHZLTWQESA-N 1 0 459.594 2.639 40 0 JFABRO Cn1c(CNC(=O)C[N@@H+]2[C@H](Cc3ccccc3)C[C@]3(C)NC(=O)CCC[C@H]23)nc2ccccc21 ZINC000257295357 570137010 /nfs/dbraw/zinc/13/70/10/570137010.db2.gz QXZQEEIBEPYTKE-CGHRXAFASA-N 1 0 459.594 2.934 40 0 JFABRO Cc1ccc2nccc(N3CCC[C@](O)(CN(C)C(=O)c4cccc(OCCC[NH3+])c4)C3)c2n1 ZINC000257297978 570137819 /nfs/dbraw/zinc/13/78/19/570137819.db2.gz RJPDFNNKMLECFI-SANMLTNESA-N 1 0 463.582 2.769 40 0 JFABRO CNc1cc(N2CCC[C@](O)(C[NH2+]Cc3ccc(OCCn4nc(C)cc4C)cc3)C2)ncn1 ZINC000257312843 570142467 /nfs/dbraw/zinc/14/24/67/570142467.db2.gz UPUCEHUAWRIMSO-VWLOTQADSA-N 1 0 465.602 2.532 40 0 JFABRO O=C(C[NH+]1CCCC1)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 ZINC000257344294 570151733 /nfs/dbraw/zinc/15/17/33/570151733.db2.gz ZWMNQIAPRSFHBF-UHFFFAOYSA-N 1 0 464.006 2.672 40 0 JFABRO COc1ccc(N([C@H](C)C(=O)NCc2ccccc2C[NH+]2CCCC2)S(C)(=O)=O)cc1OC ZINC000260892669 570162076 /nfs/dbraw/zinc/16/20/76/570162076.db2.gz CNDRJPOJNQUFIE-GOSISDBHSA-N 1 0 475.611 2.771 40 0 JFABRO CS(=O)(=O)N1CCC[C@H](c2nc(C(=O)N3CCC([NH+]4CCCCC4)CC3)c3ccccn32)C1 ZINC000306134432 570178445 /nfs/dbraw/zinc/17/84/45/570178445.db2.gz NNBFHJYJUPMXCJ-IBGZPJMESA-N 1 0 473.643 2.564 40 0 JFABRO CC(C)Oc1ccc(C[NH+]2CCC3(Cn4c(nn(-c5ccc(F)cc5)c(=O)c4=O)N3C)CC2)cc1 ZINC000306143494 570178702 /nfs/dbraw/zinc/17/87/02/570178702.db2.gz YDSCPFNACRLLNR-UHFFFAOYSA-N 1 0 479.556 2.805 40 0 JFABRO C[NH+](C)CCNc1nc(Nc2ccc(I)cc2F)cc(-c2cccnc2)n1 ZINC000328959803 570179439 /nfs/dbraw/zinc/17/94/39/570179439.db2.gz AUVNQKDIMVJMNO-UHFFFAOYSA-N 1 0 478.313 2.843 40 0 JFABRO CC[C@H](C)Nc1nc(NCCN2CC[NH+](C)CC2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328992545 570180752 /nfs/dbraw/zinc/18/07/52/570180752.db2.gz IWPYLGFTDOYECK-INIZCTEOSA-N 1 0 452.525 2.756 40 0 JFABRO CC(C)[C@@H](CO)Nc1nc(NCCN2CC[NH+](C)CC2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329023904 570182197 /nfs/dbraw/zinc/18/21/97/570182197.db2.gz OWFPVDTXRUZJEY-HXUWFJFHSA-N 1 0 482.551 3.130 40 0 JFABRO [NH3+]Cc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)NC4CCCCC4)[C@H]2C(=O)N3)c1 ZINC000012604292 195049337 /nfs/dbraw/zinc/04/93/37/195049337.db2.gz VYXGZFMVQWTIIU-GOTSBHOMSA-N 1 0 461.566 2.979 40 0 biogenic,in-vitro JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccc(Cl)cc1 ZINC000020637150 195192088 /nfs/dbraw/zinc/19/20/88/195192088.db2.gz VWAUZPFSQBPMKT-NHCUHLMSSA-N 1 0 470.957 2.877 40 0 JFABRO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1cccc(C)c1 ZINC000020801493 195227253 /nfs/dbraw/zinc/22/72/53/195227253.db2.gz QOHXVTJRSRTMHP-FGZHOGPDSA-N 1 0 450.539 2.532 40 0 JFABRO COC(=O)[C@H]1[C@H]2C(Cl)=C[C@@]3([C@H]4Cc5ccc(OC)c6c5[C@@]3(CC[N@H+]4C)[C@@]2(C)O6)[C@H]1C(=O)OC ZINC000096316394 130059215 /nfs/dbraw/zinc/05/92/15/130059215.db2.gz XZOGQYPZQYHJLG-HQDHAFKXSA-N 1 0 473.953 2.675 40 0 biogenic,in-vitro JFABRO CC[NH+](CC)CCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000006193098 520620415 /nfs/dbraw/zinc/62/04/15/520620415.db2.gz YJVPTEIDPLAILH-UHFFFAOYSA-N 1 0 473.687 2.577 40 0 JFABRO CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)NCCCN1CCOCC1 ZINC000006193293 520646863 /nfs/dbraw/zinc/64/68/63/520646863.db2.gz MMOZIJMRHFPIAE-UHFFFAOYSA-N 1 0 487.714 2.886 40 0 JFABRO Cc1ccc(C)c(Cn2c(N3CC[NH+](CCCc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000012312366 524112509 /nfs/dbraw/zinc/11/25/09/524112509.db2.gz XITPKOHWONJSIU-UHFFFAOYSA-N 1 0 486.620 2.843 40 0 JFABRO C[C@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc2ccccc2c1 ZINC000005707440 524825180 /nfs/dbraw/zinc/82/51/80/524825180.db2.gz XNTZVXIZBNJULD-NTUVXCKYSA-N 1 0 458.562 2.844 40 0 JFABRO Cc1cc(N(CC(=O)NCCC[NH+]2CCC(C)CC2)S(C)(=O)=O)ccc1Br ZINC000013670089 525031803 /nfs/dbraw/zinc/03/18/03/525031803.db2.gz ZQQNYJDJAVYNBS-UHFFFAOYSA-N 1 0 460.438 2.762 40 0 JFABRO CS(=O)(=O)N(CCCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc2c(c1)OCO2 ZINC000044872132 525153846 /nfs/dbraw/zinc/15/38/46/525153846.db2.gz GXOBOZIXYCVEES-UHFFFAOYSA-N 1 0 473.595 2.874 40 0 JFABRO Cc1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000016506570 526184630 /nfs/dbraw/zinc/18/46/30/526184630.db2.gz KWAIVOIRBWNDAP-UHFFFAOYSA-N 1 0 471.623 2.932 40 0 JFABRO O=C(Nc1ccc(F)cc1)N[C@@H]1[C@H]2CO[C@H](O2)[C@H]([NH+]2CCC(Cc3ccccc3)CC2)[C@H]1O ZINC000012483509 527202781 /nfs/dbraw/zinc/20/27/81/527202781.db2.gz HRPBZSPAQRSLJQ-ZSXJVMONSA-N 1 0 455.530 2.755 40 0 biogenic,in-vitro JFABRO CCOCCCNC(=S)N(CC[NH+](CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000006193376 554517395 /nfs/dbraw/zinc/51/73/95/554517395.db2.gz VKYBJFWQBNUBGE-UHFFFAOYSA-N 1 0 476.643 2.744 40 0 JFABRO C[NH+](C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCc1ccco1 ZINC000006198459 554519443 /nfs/dbraw/zinc/51/94/43/554519443.db2.gz BSVZYSVQBLVTLJ-UHFFFAOYSA-N 1 0 456.568 2.721 40 0 JFABRO CC[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)N(CC)C(=O)NCCC[NH+](C)C ZINC000008295991 554564841 /nfs/dbraw/zinc/56/48/41/554564841.db2.gz HXESSKYLVYHGCN-PMACEKPBSA-N 1 0 496.674 2.632 40 0 biogenic,in-vitro JFABRO CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NC(=O)NC5CCCCC5)c43)C2)CC1 ZINC000008300435 554565956 /nfs/dbraw/zinc/56/59/56/554565956.db2.gz OAKCLNKWQCNTHM-RBUKOAKNSA-N 1 0 455.603 2.733 40 0 biogenic,in-vitro JFABRO CC(C)[C@H](c1nnnn1C1CCCC1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498802 555424863 /nfs/dbraw/zinc/42/48/63/555424863.db2.gz XUVNKGOCHXGWJP-HSZRJFAPSA-N 1 0 482.585 2.983 40 0 JFABRO CC[NH+]1CCN([C@H](c2nnnn2C2CCCCC2)c2cc3ccc(OC)cc3[nH]c2=O)CC1 ZINC000019940389 555558480 /nfs/dbraw/zinc/55/84/80/555558480.db2.gz AVJMVZKLEAMIDM-QFIPXVFZSA-N 1 0 451.575 2.755 40 0 JFABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(OC)cc2)c2cc3cc(C)ccc3[nH]c2=O)CC1 ZINC000019941359 555560326 /nfs/dbraw/zinc/56/03/26/555560326.db2.gz KZLYMJVCPRZDLG-XMMPIXPASA-N 1 0 473.581 2.607 40 0 JFABRO COc1ccc(S(=O)(=O)NCCC[NH+]2CCC(C)CC2)cc1C(=O)N1CCC(C)CC1 ZINC000013670578 555561304 /nfs/dbraw/zinc/56/13/04/555561304.db2.gz FZTSCIOXNVUCQH-UHFFFAOYSA-N 1 0 451.633 2.968 40 0 JFABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000010281725 555672569 /nfs/dbraw/zinc/67/25/69/555672569.db2.gz GMZVPGZNBOBGMV-UHFFFAOYSA-N 1 0 457.596 2.623 40 0 JFABRO COc1ccc(OC)c(N(CC(=O)NCCC[NH+]2CCCC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000010450059 555716505 /nfs/dbraw/zinc/71/65/05/555716505.db2.gz OTBCJILZLKFPRN-UHFFFAOYSA-N 1 0 475.611 2.810 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1 ZINC000022829658 555955760 /nfs/dbraw/zinc/95/57/60/555955760.db2.gz VQAGYGKUWUNMCS-UHFFFAOYSA-N 1 0 479.046 2.674 40 0 JFABRO C[NH+]1CCN(CCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 ZINC000022933750 555986306 /nfs/dbraw/zinc/98/63/06/555986306.db2.gz HVWPBHHJAGHWEF-RUZDIDTESA-N 1 0 452.624 2.828 40 0 JFABRO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CC[NH+](C)CC3)ccc2C)c1C ZINC000022934842 555987404 /nfs/dbraw/zinc/98/74/04/555987404.db2.gz IOXRAEAEQJQWMK-UHFFFAOYSA-N 1 0 458.628 2.780 40 0 JFABRO Cc1ccc(Cl)cc1N(CC(=O)NCCCN1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1 ZINC000022934899 555987969 /nfs/dbraw/zinc/98/79/69/555987969.db2.gz PBSYILXRQRQSKL-UHFFFAOYSA-N 1 0 479.046 2.597 40 0 JFABRO C[NH+]1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)CC1 ZINC000023133881 556020115 /nfs/dbraw/zinc/02/01/15/556020115.db2.gz VIRCWSUCFFSJAG-UHFFFAOYSA-N 1 0 460.575 2.617 40 0 JFABRO COc1ccc(CC[NH2+]Cc2cc(Br)c(OCC(N)=O)c(OC)c2)cc1OC ZINC000016227380 556130533 /nfs/dbraw/zinc/13/05/33/556130533.db2.gz FJTABLWIKJUOPT-UHFFFAOYSA-N 1 0 453.333 2.671 40 0 JFABRO CC[NH+]1CCN([C@@H](c2nnnn2C2CCCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000019527950 556351899 /nfs/dbraw/zinc/35/18/99/556351899.db2.gz RQBMOVSIJYAVPE-HSZRJFAPSA-N 1 0 479.585 2.518 40 0 JFABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cccc(C)c3[nH]c2=O)CC1 ZINC000019527979 556351929 /nfs/dbraw/zinc/35/19/29/556351929.db2.gz ZBEWFLXYKDZBRJ-QHCPKHFHSA-N 1 0 461.545 2.737 40 0 JFABRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc(C)ccc3[nH]c2=O)CC1 ZINC000019527937 556351968 /nfs/dbraw/zinc/35/19/68/556351968.db2.gz GSVQYOJQURLVLV-QHCPKHFHSA-N 1 0 461.545 2.737 40 0 JFABRO COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CC[N@@H+]4CCC[C@@H]4C3)cc2c1 ZINC000019563388 556354163 /nfs/dbraw/zinc/35/41/63/556354163.db2.gz SHVMWJFIWXFMQV-XXBNENTESA-N 1 0 463.586 2.898 40 0 JFABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccccc2)c2cc3ccc(C)c(C)c3[nH]c2=O)CC1 ZINC000019826532 556396993 /nfs/dbraw/zinc/39/69/93/556396993.db2.gz JYWWSEKJVVYKKH-XMMPIXPASA-N 1 0 457.582 2.907 40 0 JFABRO COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3cccc(Cl)c3)[N@@H+]2C)cc1 ZINC000096536583 560052439 /nfs/dbraw/zinc/05/24/39/560052439.db2.gz PGXXXKYCGFPLBX-PWWKTKHKSA-N 1 0 485.028 2.818 40 0 biogenic,in-vitro JFABRO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H]([NH2+]Cc3cccc(Cl)c3)CN21)NCc1ccc(F)cc1 ZINC000035442265 560080066 /nfs/dbraw/zinc/08/00/66/560080066.db2.gz ZXQVHHDRXVBOLT-BDTNDASRSA-N 1 0 458.965 2.607 40 0 biogenic,in-vitro JFABRO COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CC[NH+](Cc4ccc(C)o4)CC3)O2)c1 ZINC000096036636 569732229 /nfs/dbraw/zinc/73/22/29/569732229.db2.gz KNWYKOUFRIRJBD-JOCHJYFZSA-N 1 0 450.539 3.000 40 0 JFABRO COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CC[NH+](Cc4ccc(C)o4)CC3)O2)cc1 ZINC000096036691 569732242 /nfs/dbraw/zinc/73/22/42/569732242.db2.gz LFWFAWYJOYKARX-JOCHJYFZSA-N 1 0 450.539 3.000 40 0 JFABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1 ZINC000039772998 569811939 /nfs/dbraw/zinc/81/19/39/569811939.db2.gz NVNYNSUWLBXCJB-UHFFFAOYSA-N 1 0 457.596 2.867 40 0 JFABRO CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)C2=O)cc1 ZINC000104128878 569841721 /nfs/dbraw/zinc/84/17/21/569841721.db2.gz YBUTUPUGFUHATQ-FQEVSTJZSA-N 1 0 474.521 2.555 40 0 JFABRO O=[N+]1c2ccccc2N(O)[C@@H](CSc2nc3ccccc3[nH]2)[C@@H]1CSc1nc2ccccc2[nH]1 ZINC000104477272 569845756 /nfs/dbraw/zinc/84/57/56/569845756.db2.gz BDCZXDLXAXXNER-VXKWHMMOSA-N 1 0 488.598 2.752 40 0 JFABRO C[C@@H](C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000113967159 569862712 /nfs/dbraw/zinc/86/27/12/569862712.db2.gz PHNHHADADHVPAM-HNNXBMFYSA-N 1 0 452.527 2.510 40 0 JFABRO COc1ccccc1N(CCCC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1)S(C)(=O)=O ZINC000113968787 569862780 /nfs/dbraw/zinc/86/27/80/569862780.db2.gz PSMNWFHWYRPZIL-UHFFFAOYSA-N 1 0 460.600 2.632 40 0 JFABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCO)c(C)n1CCC[NH+]1CCOCC1 ZINC000223612365 569917946 /nfs/dbraw/zinc/91/79/46/569917946.db2.gz GPJQSKLHOMSIFE-XZOQPEGZSA-N 1 0 457.644 2.577 40 0 JFABRO C[C@@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000224613764 569950825 /nfs/dbraw/zinc/95/08/25/569950825.db2.gz VIZXCKALFBBUPD-SFHVURJKSA-N 1 0 473.595 2.525 40 0 JFABRO COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(C)(=O)=O)c1 ZINC000224629812 569951453 /nfs/dbraw/zinc/95/14/53/569951453.db2.gz WLSMZTBMGRRTGV-SFHVURJKSA-N 1 0 475.611 2.771 40 0 JFABRO CCS(=O)(=O)N1C[C@@H](C(=O)NCc2ccccc2C[NH+]2CCCCC2)Oc2ccccc21 ZINC000224830316 569959499 /nfs/dbraw/zinc/95/94/99/569959499.db2.gz ANTAQUCMIISKLV-QHCPKHFHSA-N 1 0 457.596 2.906 40 0 JFABRO CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)c2)CC1 ZINC000224842323 569959898 /nfs/dbraw/zinc/95/98/98/569959898.db2.gz FHCUEQOWRVQKNA-UHFFFAOYSA-N 1 0 470.639 2.539 40 0 JFABRO COC(=O)c1cc(NC(=S)N2CC[NH+](C3Cc4ccccc4C3)CC2)cc(C(=O)OC)c1 ZINC000225211275 569982770 /nfs/dbraw/zinc/98/27/70/569982770.db2.gz ODSBHRDAYPMQSJ-UHFFFAOYSA-N 1 0 453.564 2.742 40 0 JFABRO C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000225467141 569998037 /nfs/dbraw/zinc/99/80/37/569998037.db2.gz PQNFHRRNQXXBHA-KRWDZBQOSA-N 1 0 461.584 2.961 40 0 JFABRO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@H]1N2C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000245237819 570057380 /nfs/dbraw/zinc/05/73/80/570057380.db2.gz XWCIQMFTPBSYFN-FNQZBCEJSA-N 1 0 481.618 2.864 40 0 JFABRO CNC(=O)[C@@H]1CN(C(=O)C2(Cc3cccc(F)c3)CC[NH+](C)CC2)CCN1Cc1ccccc1 ZINC000257206696 570109901 /nfs/dbraw/zinc/10/99/01/570109901.db2.gz BEORGAQXPIAITA-DEOSSOPVSA-N 1 0 466.601 2.539 40 0 JFABRO COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000409052971 570110564 /nfs/dbraw/zinc/11/05/64/570110564.db2.gz FSUPOKLWGNRPDU-LEMNDLQOSA-O 1 0 460.510 2.729 40 0 JFABRO Cn1c2ccc(NC(=O)C[N@@H+]3[C@H](Cc4ccccc4)C[C@]4(C)NC(=O)CCC[C@H]34)cc2n(C)c1=O ZINC000257212103 570111812 /nfs/dbraw/zinc/11/18/12/570111812.db2.gz CBYXNXVOCVRGLA-CGHRXAFASA-N 1 0 475.593 2.560 40 0 JFABRO CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1cccc(Cn3ccnc3)c1)C2 ZINC000257213299 570112049 /nfs/dbraw/zinc/11/20/49/570112049.db2.gz CGYUQSPQXFQDQQ-SLQPCKNISA-N 1 0 457.578 2.955 40 0 JFABRO Cc1cccc(C2(C(=O)N3CC[C@](O)(C[NH+]4CCN(c5ccccc5)CC4)C3)CCOCC2)c1 ZINC000257215864 570112867 /nfs/dbraw/zinc/11/28/67/570112867.db2.gz CRZSUTXUTUDUBW-MHZLTWQESA-N 1 0 463.622 2.829 40 0 JFABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000409059538 570113404 /nfs/dbraw/zinc/11/34/04/570113404.db2.gz RXTWSFKMBGXAGJ-RPBOFIJWSA-O 1 0 473.553 2.786 40 0 JFABRO O=C(c1cccc(Nc2ncccn2)c1)N1CC[C@@](O)(C[NH+]2CCN(c3ccccc3)CC2)C1 ZINC000257221459 570114516 /nfs/dbraw/zinc/11/45/16/570114516.db2.gz DPCMCKXJRPKXQI-AREMUKBSSA-N 1 0 458.566 2.619 40 0 JFABRO CNc1cc(C)nc([C@@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCOCC3)C2)n1 ZINC000257229976 570116995 /nfs/dbraw/zinc/11/69/95/570116995.db2.gz GAEQDWPIDLNNOE-VWLOTQADSA-N 1 0 453.587 2.732 40 0 JFABRO CN(C[C@@]1(O)CCCN(c2ccnc3ccncc32)C1)C(=O)c1cccc(Cn2cccn2)c1 ZINC000257244742 570121433 /nfs/dbraw/zinc/12/14/33/570121433.db2.gz IMPKORTWKYLVFM-SANMLTNESA-N 1 0 456.550 2.978 40 0 JFABRO O=C1O[C@@]2(CN1CCc1ccccc1)CCC[N@H+](Cc1ccnc(N3CCOCC3)n1)CC2 ZINC000257255170 570124694 /nfs/dbraw/zinc/12/46/94/570124694.db2.gz KGKCLKBBGPXAJE-VWLOTQADSA-N 1 0 451.571 2.733 40 0 JFABRO Cc1cc(CC(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N2CCc3ccccc3C2)on1 ZINC000257257436 570125401 /nfs/dbraw/zinc/12/54/01/570125401.db2.gz KPOGVXZITBLEKD-OSNGURLVSA-N 1 0 465.525 2.789 40 0 JFABRO Cc1cc(C(=O)N2CCOC[C@H](Cc3cccc4n[nH]cc43)C2)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257280849 570133040 /nfs/dbraw/zinc/13/30/40/570133040.db2.gz OMQWQPIRFRGCQK-LJQANCHMSA-N 1 0 462.598 2.976 40 0 JFABRO CN1C(=O)C2(C[C@H]1Cc1ccc(F)cc1)CC[NH+](Cc1ccnc(N3CCOCC3)n1)CC2 ZINC000257282686 570133519 /nfs/dbraw/zinc/13/35/19/570133519.db2.gz OUVBFCLQNWQKHF-JOCHJYFZSA-N 1 0 453.562 2.508 40 0 JFABRO COc1cc(C[N@H+](C)C[C@H](O)Cn2c3ccccc3nc2C(F)(F)F)ccc1OCCO ZINC000257289010 570135250 /nfs/dbraw/zinc/13/52/50/570135250.db2.gz PWQBUDUPLONQAC-INIZCTEOSA-N 1 0 453.461 2.928 40 0 JFABRO CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)[C@@]2(CCCc3ccncc3)CCC[N@H+](C)C2)C1 ZINC000257296085 570137324 /nfs/dbraw/zinc/13/73/24/570137324.db2.gz RBEHDBKKENRGLB-RRPNLBNLSA-N 1 0 463.626 2.818 40 0 JFABRO CC(C)(C)C1CC[NH+]([C@@H]2[C@@H](O)[C@H](Oc3ccccc3F)C[C@H]2NC(=O)CCn2cncn2)CC1 ZINC000257299365 570138270 /nfs/dbraw/zinc/13/82/70/570138270.db2.gz RPSYRZAPNPTYBU-ZXMXYHOLSA-N 1 0 473.593 2.631 40 0 JFABRO Cn1ccnc1C(=O)N[C@@H]1C[C@@H](Oc2cccc(Cl)c2)[C@H](O)[C@H]1[N@H+](C)Cc1ccccc1 ZINC000257301067 570138755 /nfs/dbraw/zinc/13/87/55/570138755.db2.gz RWVZVQNHLWSLFG-CZYKHXBRSA-N 1 0 454.958 2.885 40 0 JFABRO C[N@H+](Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)Cn1ccnc1 ZINC000257320694 570144638 /nfs/dbraw/zinc/14/46/38/570144638.db2.gz VYCFDZNAYONLSN-ZXMXYHOLSA-N 1 0 472.948 2.873 40 0 JFABRO C[NH+](C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)CC3(O)CCCCC3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O ZINC000257325324 570145929 /nfs/dbraw/zinc/14/59/29/570145929.db2.gz WSMLYBDCMNMTGV-HRCVQVESSA-N 1 0 488.669 2.725 40 0 JFABRO Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H]4CCCN4C(=O)[C@H](C)[NH3+])CC[C@@H]3O[C@H]21 ZINC000257336178 570149294 /nfs/dbraw/zinc/14/92/94/570149294.db2.gz YNMCQSYLFJXZBW-WBULSPKHSA-N 1 0 455.599 2.799 40 0 JFABRO Cc1cccnc1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 ZINC000257339016 570150120 /nfs/dbraw/zinc/15/01/20/570150120.db2.gz YZWFULLLTHDDKO-XMMPIXPASA-N 1 0 459.974 2.942 40 0 JFABRO CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)CCCC[NH3+])C2)CC1 ZINC000257343839 570151500 /nfs/dbraw/zinc/15/15/00/570151500.db2.gz ZUQBJBJEHBKKJL-DEOSSOPVSA-N 1 0 465.038 2.621 40 0 JFABRO CCS(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2C[NH+]2CCCCC2)Oc2ccccc21 ZINC000260892616 570162061 /nfs/dbraw/zinc/16/20/61/570162061.db2.gz ANTAQUCMIISKLV-HSZRJFAPSA-N 1 0 457.596 2.906 40 0 JFABRO C[NH+](C)CCn1ccc(-c2nc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c3ccccn32)c1 ZINC000306131522 570178261 /nfs/dbraw/zinc/17/82/61/570178261.db2.gz KHPMREWYKZPSTJ-UHFFFAOYSA-N 1 0 470.577 2.963 40 0 JFABRO C[NH+](C)CCNc1nc(NC(=O)c2ccc(N)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328989063 570180809 /nfs/dbraw/zinc/18/08/09/570180809.db2.gz IIMMIFGBZGESEP-UHFFFAOYSA-N 1 0 460.460 2.694 40 0 JFABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCOC ZINC000006193006 194419413 /nfs/dbraw/zinc/41/94/13/194419413.db2.gz PZBVKNNXQXXEHQ-UHFFFAOYSA-N 1 0 462.616 2.702 40 0 JFABRO CC(=O)NCCNC(=O)[C@@H]1Cc2cn(Cc3cc(C)on3)c3cccc(c23)[C@H](CC(C)C)[NH2+]1 ZINC000049171884 519666426 /nfs/dbraw/zinc/66/64/26/519666426.db2.gz MWMVILUOBXPLRF-VXKWHMMOSA-N 1 0 451.571 2.840 40 0 biogenic,in-vitro JFABRO COC[C@H]1CCC[N@@H+]1[C@H]1[C@@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)O[C@@H](CO)[C@H]1O ZINC000020464701 522835529 /nfs/dbraw/zinc/83/55/29/522835529.db2.gz MIZYMXHQYFZHLH-PUHDZGQXSA-N 1 0 476.564 2.567 40 0 biogenic,in-vitro JFABRO COc1ccc(N(CC(=O)NCCC[NH+]2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000013669631 524359417 /nfs/dbraw/zinc/35/94/17/524359417.db2.gz PKAWVLLOJAJXKK-UHFFFAOYSA-N 1 0 475.611 2.810 40 0 JFABRO COc1ccc(NC(=O)[C@H]2C[C@H](CCC(N)=O)[NH2+][C@]23c2cc(Cl)cc(C)c2NC3=O)cc1 ZINC000015973264 524619099 /nfs/dbraw/zinc/61/90/99/524619099.db2.gz DNDWTOVLINBWLH-TUVUNVSASA-N 1 0 456.930 2.687 40 0 JFABRO COc1ccc(OC)c(N(CC(=O)NCCC[NH+]2CCCC2)S(=O)(=O)c2ccccc2)c1 ZINC000013668260 524841391 /nfs/dbraw/zinc/84/13/91/524841391.db2.gz UHMNBFZIDDLFLO-UHFFFAOYSA-N 1 0 461.584 2.501 40 0 JFABRO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000009062725 554880450 /nfs/dbraw/zinc/88/04/50/554880450.db2.gz CBYOZPZTQSCXHB-UHFFFAOYSA-N 1 0 491.585 2.706 40 0 JFABRO CC(C)[C@H](c1nnnn1C1CCCC1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498794 555424731 /nfs/dbraw/zinc/42/47/31/555424731.db2.gz MSFXFCSBFDEUOC-JOCHJYFZSA-N 1 0 468.558 2.593 40 0 JFABRO CC(C)[C@@H](c1nnnn1C1CCCC1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498795 555424796 /nfs/dbraw/zinc/42/47/96/555424796.db2.gz MSFXFCSBFDEUOC-QFIPXVFZSA-N 1 0 468.558 2.593 40 0 JFABRO CC1CC[NH+](CCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)CC1 ZINC000013676088 555567000 /nfs/dbraw/zinc/56/70/00/555567000.db2.gz ABJDWAKSJQVYSU-UHFFFAOYSA-N 1 0 487.622 2.891 40 0 JFABRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(OC)cc2)c2cc3c(C)cc(C)cc3[nH]c2=O)CC1 ZINC000020079763 555628711 /nfs/dbraw/zinc/62/87/11/555628711.db2.gz ICJYBNUBRXHXIT-RUZDIDTESA-N 1 0 487.608 2.915 40 0 JFABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCC(=O)NC(C)(C)C ZINC000022107998 555875054 /nfs/dbraw/zinc/87/50/54/555875054.db2.gz YGEGBWBJDGMUKP-UHFFFAOYSA-N 1 0 470.599 2.846 40 0 JFABRO CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](CC(C)C)[NH2+][C@@]4(c5ccccc5N(C)C4=O)[C@@H]3C2=O)cc1 ZINC000015305412 555894699 /nfs/dbraw/zinc/89/46/99/555894699.db2.gz NSMSESWCYLWENI-OJZVVMIASA-N 1 0 460.534 2.640 40 0 JFABRO COc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CC[NH+](C3CCCC3)CC2)c(OC)c1 ZINC000022928998 555980778 /nfs/dbraw/zinc/98/07/78/555980778.db2.gz KTWILKWYLMIZCO-NZQKXSOJSA-N 1 0 456.591 2.519 40 0 JFABRO COc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CC[NH+](C3CCCC3)CC2)cc1OC ZINC000022929028 555980835 /nfs/dbraw/zinc/98/08/35/555980835.db2.gz RAUQECWNAXZBJU-NFBKMPQASA-N 1 0 456.591 2.519 40 0 JFABRO Cc1c(Cl)cccc1N(CC(=O)NCCCN1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1 ZINC000022933347 555986020 /nfs/dbraw/zinc/98/60/20/555986020.db2.gz PEOQOEIPLMMOMC-UHFFFAOYSA-N 1 0 479.046 2.597 40 0 JFABRO COC(=O)[C@]1(c2ccccc2)OP2([NH+](C)C)(OCCN2C)O[C@@]1(C(=O)OC)c1ccccc1 ZINC000017131032 556221316 /nfs/dbraw/zinc/22/13/16/556221316.db2.gz LAEAKQNFEZGNHD-ZRZAMGCNSA-N 1 0 476.466 2.822 40 0 JFABRO CC[NH+]1CCN([C@H](c2nnnn2C2CCCCC2)c2cc3cc(OC)c(OC)cc3[nH]c2=O)CC1 ZINC000019527923 556351648 /nfs/dbraw/zinc/35/16/48/556351648.db2.gz ZPVQWMREDONYJT-QHCPKHFHSA-N 1 0 481.601 2.764 40 0 JFABRO COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CC[N@@H+]4CCC[C@@H]4C3)c(=O)[nH]c2cc1OC ZINC000019550922 556353755 /nfs/dbraw/zinc/35/37/55/556353755.db2.gz NUGQPAPOYADQDD-DVECYGJZSA-N 1 0 493.612 2.906 40 0 JFABRO COC(=O)c1cccc(CN2C[C@@H]3C[C@@H](O)C[N@@H+]3C3(CN(Cc4cccc(Cl)c4)C3)C2)c1 ZINC000514290180 560030163 /nfs/dbraw/zinc/03/01/63/560030163.db2.gz UZGCTYVIXFQYCH-XZOQPEGZSA-N 1 0 455.986 2.632 40 0 biogenic,in-vitro JFABRO C[NH+]1CCC(N2CCN(C(=O)[C@H](NC(=O)c3ccc4cc[nH]c4c3)c3ccccc3)CC2)CC1 ZINC000036410989 563129892 /nfs/dbraw/zinc/12/98/92/563129892.db2.gz VYNKVNDKAOGAAQ-RUZDIDTESA-N 1 0 459.594 2.877 40 0 investigational JFABRO CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)cc1)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000035375423 569684566 /nfs/dbraw/zinc/68/45/66/569684566.db2.gz XZIVEQWPLWUYGI-YRVIIDLLSA-N 1 0 453.926 2.807 40 0 JFABRO COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CC[NH+](Cc4ccc(C)o4)CC3)O2)cc1 ZINC000096036692 569732284 /nfs/dbraw/zinc/73/22/84/569732284.db2.gz LFWFAWYJOYKARX-QFIPXVFZSA-N 1 0 450.539 3.000 40 0 JFABRO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000101344777 569793846 /nfs/dbraw/zinc/79/38/46/569793846.db2.gz NFPIGKHDJZHKST-OQVWYGCZSA-N 1 0 465.893 2.808 40 0 JFABRO CS(=O)(=O)N1C[C@@H](C(=O)NCc2cccc(C[NH+]3CCCC3)c2)Oc2ccc(Cl)cc21 ZINC000038831890 569808698 /nfs/dbraw/zinc/80/86/98/569808698.db2.gz SFKMPKXLTAMRCU-NRFANRHFSA-N 1 0 463.987 2.779 40 0 JFABRO COc1ccc(S(=O)(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1N1C(=O)CCC1=O ZINC000223296992 569906565 /nfs/dbraw/zinc/90/65/65/569906565.db2.gz RKPQABJKTAKJRK-UHFFFAOYSA-N 1 0 473.551 2.622 40 0 JFABRO COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000223684637 569919881 /nfs/dbraw/zinc/91/98/81/569919881.db2.gz HIZKQVLLSVWWGK-RPWUZVMVSA-N 1 0 485.654 2.758 40 0 JFABRO COc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1N1C(=O)CCC1=O ZINC000224538315 569947629 /nfs/dbraw/zinc/94/76/29/569947629.db2.gz BYKOFWKLKHOPOZ-UHFFFAOYSA-N 1 0 471.579 2.813 40 0 JFABRO COc1ccc(OC)c(N(CC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)c1 ZINC000224654141 569952306 /nfs/dbraw/zinc/95/23/06/569952306.db2.gz DUBORSHUJHTYFM-UHFFFAOYSA-N 1 0 475.611 2.772 40 0 JFABRO CN(C)S(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)c1ccccc1F ZINC000224679479 569953382 /nfs/dbraw/zinc/95/33/82/569953382.db2.gz GHDGLIDZJOENGI-UHFFFAOYSA-N 1 0 462.591 2.741 40 0 JFABRO CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)c2)CC1 ZINC000224688099 569953608 /nfs/dbraw/zinc/95/36/08/569953608.db2.gz QOEYSMYIYNGEHX-UHFFFAOYSA-N 1 0 470.639 2.539 40 0 JFABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000224704584 569954253 /nfs/dbraw/zinc/95/42/53/569954253.db2.gz SIEZVMUTQIWKJS-UHFFFAOYSA-N 1 0 457.596 2.623 40 0 JFABRO COc1ccccc1N(CCCC(=O)NCCC[N@@H+]1CCc2ccccc2C1)S(C)(=O)=O ZINC000224729839 569955064 /nfs/dbraw/zinc/95/50/64/569955064.db2.gz NCWDFHHNASVWTP-UHFFFAOYSA-N 1 0 459.612 2.806 40 0 JFABRO CS(=O)(=O)N(CCCC(=O)NCc1ccccc1C[NH+]1CCCC1)c1ccc2c(c1)OCO2 ZINC000224778424 569957221 /nfs/dbraw/zinc/95/72/21/569957221.db2.gz WAOVCTXXJZJFTQ-UHFFFAOYSA-N 1 0 473.595 2.874 40 0 JFABRO COc1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCCC2)S(C)(=O)=O)cc1OC ZINC000224814585 569958785 /nfs/dbraw/zinc/95/87/85/569958785.db2.gz QPJIDBUJAFEWGP-UHFFFAOYSA-N 1 0 475.611 2.772 40 0 JFABRO COc1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCCC2)S(C)(=O)=O)c(OC)c1 ZINC000224814440 569958833 /nfs/dbraw/zinc/95/88/33/569958833.db2.gz GOBYWBHZUZTRSL-UHFFFAOYSA-N 1 0 475.611 2.772 40 0 JFABRO CN(C)S(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1ccc(F)cc1 ZINC000224829168 569959457 /nfs/dbraw/zinc/95/94/57/569959457.db2.gz VWPURCXEFZKGDW-UHFFFAOYSA-N 1 0 462.591 2.741 40 0 JFABRO CN(C)S(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1ccccc1F ZINC000224834554 569959694 /nfs/dbraw/zinc/95/96/94/569959694.db2.gz JPQDFEMJCGXEBZ-UHFFFAOYSA-N 1 0 462.591 2.741 40 0 JFABRO COc1ccc(N(CCCC(=O)NCCC[N@@H+]2CCc3ccccc3C2)S(C)(=O)=O)cc1 ZINC000225291744 569988617 /nfs/dbraw/zinc/98/86/17/569988617.db2.gz CSTFZADEGOXGRN-UHFFFAOYSA-N 1 0 459.612 2.806 40 0 JFABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000225499251 570000231 /nfs/dbraw/zinc/00/02/31/570000231.db2.gz BSBHCMGYLVLONP-HXUWFJFHSA-N 1 0 451.633 2.867 40 0 JFABRO Cn1c2ccc(NC(=O)CN3CC[C@]4(CCCO4)[C@@H](OCc4ccccc4)C3)cc2oc1=O ZINC000257205834 570109582 /nfs/dbraw/zinc/10/95/82/570109582.db2.gz BATUMDGAGIWCJF-WIOPSUGQSA-N 1 0 451.523 2.910 40 0 JFABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 ZINC000409057582 570112549 /nfs/dbraw/zinc/11/25/49/570112549.db2.gz HMIZVRIZRKKJNV-RPWUZVMVSA-O 1 0 461.517 2.916 40 0 JFABRO CS(=O)(=O)N1CCC[C@@]12CCN(CC(=O)N1c3ccccc3Sc3ccccc31)C[C@@H]2O ZINC000257220339 570114120 /nfs/dbraw/zinc/11/41/20/570114120.db2.gz DKLFUNXFMNEOOE-GMAHTHKFSA-N 1 0 473.620 2.677 40 0 JFABRO Cc1nc2cc(NC(=O)CN3CC[C@@]4(CCC[N@@H+]4CCc4ccccc4)[C@@H](O)C3)ccc2n1C ZINC000257220470 570114326 /nfs/dbraw/zinc/11/43/26/570114326.db2.gz DKYMLIPLLPYNNY-BDYUSTAISA-N 1 0 461.610 2.964 40 0 JFABRO NC(=O)[C@@]1(c2ccccn2)CCCN(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C1 ZINC000257226911 570116159 /nfs/dbraw/zinc/11/61/59/570116159.db2.gz FMSHHWGVMIJCBV-QHCPKHFHSA-N 1 0 453.543 2.726 40 0 JFABRO NC(=O)[C@]1(c2ccccn2)CCCN(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C1 ZINC000257226910 570116184 /nfs/dbraw/zinc/11/61/84/570116184.db2.gz FMSHHWGVMIJCBV-HSZRJFAPSA-N 1 0 453.543 2.726 40 0 JFABRO Cc1cc(C(=O)N2[C@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)[NH2+]3)nc(N2CCOCC2)n1 ZINC000257228535 570116573 /nfs/dbraw/zinc/11/65/73/570116573.db2.gz FUFHUQRCDXMHAX-RXQYSTNPSA-N 1 0 461.610 2.978 40 0 JFABRO Cc1cc(C)n(CCOc2ccc(C[N@@H+](C)C[C@]3(O)CCCN(c4ncccn4)C3)cc2)n1 ZINC000257234926 570118590 /nfs/dbraw/zinc/11/85/90/570118590.db2.gz GVQJJVFNGMMIPM-RUZDIDTESA-N 1 0 450.587 2.832 40 0 JFABRO CC(C)n1nccc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 ZINC000257242282 570120763 /nfs/dbraw/zinc/12/07/63/570120763.db2.gz IBTWIOSVNAANSL-CVDCTZTESA-N 1 0 471.577 2.677 40 0 JFABRO C[C@@]1(C2CCN(CC(=O)N3CC(=O)Nc4ccccc43)CC2)CN(Cc2ccccc2)C(=O)CO1 ZINC000257247103 570122132 /nfs/dbraw/zinc/12/21/32/570122132.db2.gz IXMGTWQKLDTOOC-MHZLTWQESA-N 1 0 476.577 2.501 40 0 JFABRO [NH3+]CCCCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 ZINC000257247206 570122256 /nfs/dbraw/zinc/12/22/56/570122256.db2.gz IXYCPQVWWGYMLE-QHCPKHFHSA-N 1 0 451.995 2.706 40 0 JFABRO O=C1O[C@]2(CN1CCc1ccccc1)CCC[N@H+](Cc1ccnc(N3CCOCC3)n1)CC2 ZINC000257255169 570124691 /nfs/dbraw/zinc/12/46/91/570124691.db2.gz KGKCLKBBGPXAJE-RUZDIDTESA-N 1 0 451.571 2.733 40 0 JFABRO CNC(=O)[C@H]1CN(CCc2ccccc2)CCN1C(=O)C1(C)CC[NH+](Cc2ccccc2)CC1 ZINC000257265942 570128194 /nfs/dbraw/zinc/12/81/94/570128194.db2.gz MAYZRQNBFKYISU-RUZDIDTESA-N 1 0 462.638 2.790 40 0 JFABRO Cc1cnc(NC(=O)CN2CC[N@H+](Cc3ccccc3)C[C@@H](Cc3cc(N(C)C)ncn3)C2)s1 ZINC000257278848 570132288 /nfs/dbraw/zinc/13/22/88/570132288.db2.gz ODWQHFRLOCMXJV-OAQYLSRUSA-N 1 0 479.654 2.923 40 0 JFABRO CC1CC[NH+](CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)CC1 ZINC000257284599 570134124 /nfs/dbraw/zinc/13/41/24/570134124.db2.gz PDJBDGXBSTZBPR-URXFXBBRSA-N 1 0 491.076 2.832 40 0 JFABRO Cc1nn(C)c(C)c1NC(=O)CN1CC[N@H+](Cc2ccccc2)C[C@H](Cc2cc(N(C)C)ncn2)C1 ZINC000257287404 570134913 /nfs/dbraw/zinc/13/49/13/570134913.db2.gz PPVAOZLYYVWLHR-QHCPKHFHSA-N 1 0 490.656 2.508 40 0 JFABRO COc1ccc(CN2C[C@@H](C[NH+](C)C)[C@H](c3ccnc(N4CCCC4)n3)C2)c(OC)c1OC ZINC000257300159 570138474 /nfs/dbraw/zinc/13/84/74/570138474.db2.gz RTDQORSKRQKULG-WOJBJXKFSA-N 1 0 455.603 2.880 40 0 JFABRO O=C(CN1CC[C@@](O)(C[NH+]2CCC(F)(F)CC2)C1)Nc1ncc(Cc2ccccc2)s1 ZINC000257307224 570140528 /nfs/dbraw/zinc/14/05/28/570140528.db2.gz SXSMJWZBKROTSO-OAQYLSRUSA-N 1 0 450.555 2.840 40 0 JFABRO O=C1CCCC[C@]2(CN(Cc3ccnc(N4CCOCC4)n3)C[C@H]2c2cc(F)cc(F)c2)N1 ZINC000257317058 570143656 /nfs/dbraw/zinc/14/36/56/570143656.db2.gz VIEGVGWZCRPQCB-XUZZJYLKSA-N 1 0 457.525 2.620 40 0 JFABRO Cc1nccn1Cc1cccc(C(=O)N2CC[C@@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)c1 ZINC000257317591 570143801 /nfs/dbraw/zinc/14/38/01/570143801.db2.gz VKKPXIIRWVLYOR-HHHXNRCGSA-N 1 0 459.594 2.639 40 0 JFABRO Cc1ncncc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)CC1 ZINC000257319066 570144242 /nfs/dbraw/zinc/14/42/42/570144242.db2.gz VQNNPKMMNKOFIH-UHFFFAOYSA-N 1 0 486.016 2.904 40 0 JFABRO CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(c4ccc(OC)cc4)CCOCC3)CCN2C)c1 ZINC000257326657 570146569 /nfs/dbraw/zinc/14/65/69/570146569.db2.gz WYCKWFBXHRXIIN-QHCPKHFHSA-N 1 0 451.567 2.618 40 0 JFABRO CC(C)(C)C1CC[NH+]([C@@H]2[C@@H](O)[C@H](Oc3ccccc3F)C[C@H]2NC(=O)Cn2ccnc2)CC1 ZINC000257334135 570148873 /nfs/dbraw/zinc/14/88/73/570148873.db2.gz YERONJNMEQIBOC-ZXMXYHOLSA-N 1 0 458.578 2.846 40 0 JFABRO Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H]4CCCN4C(=O)[C@@H](C)[NH3+])CC[C@@H]3O[C@H]21 ZINC000257336179 570149315 /nfs/dbraw/zinc/14/93/15/570149315.db2.gz YNMCQSYLFJXZBW-WUPHJKPLSA-N 1 0 455.599 2.799 40 0 JFABRO CCN1C[C@H](c2cc(NCC[NH+](C)C)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O ZINC000257337162 570149594 /nfs/dbraw/zinc/14/95/94/570149594.db2.gz YRSJVQPEGIBCFB-OAHLLOKOSA-N 1 0 469.977 2.944 40 0 JFABRO CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CCCN(C(=O)CCCC[NH3+])C2)CC1 ZINC000257343840 570151570 /nfs/dbraw/zinc/15/15/70/570151570.db2.gz ZUQBJBJEHBKKJL-XMMPIXPASA-N 1 0 465.038 2.621 40 0 JFABRO C[NH+](C)CCNc1nc(Nc2ccc(I)cc2F)cc(-c2ccncc2)n1 ZINC000329009698 570181565 /nfs/dbraw/zinc/18/15/65/570181565.db2.gz LXEUTRZBYOTVSK-UHFFFAOYSA-N 1 0 478.313 2.843 40 0 JFABRO CC(C)[C@H](CO)Nc1nc(NCCN2CC[NH+](C)CC2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329023899 570182241 /nfs/dbraw/zinc/18/22/41/570182241.db2.gz OWFPVDTXRUZJEY-FQEVSTJZSA-N 1 0 482.551 3.130 40 0 JFABRO C[NH+](C)CCNc1nc(Nc2ccc(I)cc2F)cc(C(F)(F)F)n1 ZINC000329031747 570182306 /nfs/dbraw/zinc/18/23/06/570182306.db2.gz QKVROUNMQITHDM-UHFFFAOYSA-N 1 0 469.224 2.800 40 0 JFABRO