smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2c(C(=O)N3CCN(c4cccc[nH+]4)CC3)cnn2c(C)c1Cc1ccccc1Cl ZINC000003045051 194216287 /nfs/dbraw/zinc/21/62/87/194216287.db2.gz WISHKQPGBPAPMF-UHFFFAOYSA-N 1 2 460.969 3.948 50 0 JHAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)Nc1ccc2c(c1)OCCO2 ZINC000003453194 194329506 /nfs/dbraw/zinc/32/95/06/194329506.db2.gz JJRIIUQVJBFAKK-UHFFFAOYSA-N 1 2 479.606 3.814 50 0 JHAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000003550359 194336829 /nfs/dbraw/zinc/33/68/29/194336829.db2.gz ZTJNNTLXAJBQCP-UHFFFAOYSA-N 1 2 493.614 3.965 50 0 JHAALO O=C(Nc1cccc(Nc2ncc(Br)c(NCCc3c[nH]c[nH+]3)n2)c1)N1CCCC1 ZINC000003820559 194361881 /nfs/dbraw/zinc/36/18/81/194361881.db2.gz DMMILYKXNCVKOJ-UHFFFAOYSA-N 1 2 471.363 3.988 50 0 in-vitro JHAALO O=C(Nc1cccc(Nc2ncc(Br)c(NCCc3c[nH+]c[nH]3)n2)c1)N1CCCC1 ZINC000003820559 194361883 /nfs/dbraw/zinc/36/18/83/194361883.db2.gz DMMILYKXNCVKOJ-UHFFFAOYSA-N 1 2 471.363 3.988 50 0 in-vitro JHAALO COc1ccc([C@H]2[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)CC(=O)N2c2ccc(OC)cc2)cc1 ZINC000004099894 194377272 /nfs/dbraw/zinc/37/72/72/194377272.db2.gz IYRCXLWZCHNFHI-IGKIAQTJSA-N 1 2 486.572 3.542 50 0 JHAALO C[C@H](Sc1[nH+]cnc2c1cnn2-c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 ZINC000009217274 194603153 /nfs/dbraw/zinc/60/31/53/194603153.db2.gz WYPROVBYPPMMSF-LBPRGKRZSA-N 1 2 464.576 3.584 50 0 JHAALO C[C@H](c1nnc(SCC(=O)Nc2ccccc2C(=O)NC2CC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009868107 195004681 /nfs/dbraw/zinc/00/46/81/195004681.db2.gz NWWSJAAGWODARG-OAHLLOKOSA-N 1 2 482.585 3.652 50 0 JHAALO O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)c1cc(Br)cc(Br)c1O ZINC000009886853 195014835 /nfs/dbraw/zinc/01/48/35/195014835.db2.gz UKXLUYCEZRMFEU-UHFFFAOYSA-N 1 2 484.188 3.679 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)CC2)cc1 ZINC000012648214 195074669 /nfs/dbraw/zinc/07/46/69/195074669.db2.gz JYYBPUWSOCBKNC-JOCHJYFZSA-N 1 2 487.025 3.688 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1ccc(C(=O)N(C)C)cc1)CC2 ZINC000012765910 195113689 /nfs/dbraw/zinc/11/36/89/195113689.db2.gz VKBNAHSNVRQAIC-HHHXNRCGSA-N 1 2 473.573 3.992 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccc(C(=O)N(C)C)cc1)CC2 ZINC000012765910 195113692 /nfs/dbraw/zinc/11/36/92/195113692.db2.gz VKBNAHSNVRQAIC-HHHXNRCGSA-N 1 2 473.573 3.992 50 0 JHAALO Cc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)nc(C(C)C)[nH+]1 ZINC000012783213 195125820 /nfs/dbraw/zinc/12/58/20/195125820.db2.gz AURZUTZNDCDUPB-UHFFFAOYSA-N 1 2 473.824 3.835 50 0 JHAALO CC[N@H+](CC(=O)Nc1ccc(NC(C)=O)cc1)[C@@H](C)C(=O)Nc1ccccc1C(F)(F)F ZINC000012784928 195127075 /nfs/dbraw/zinc/12/70/75/195127075.db2.gz NRIWPMNIOHELAF-AWEZNQCLSA-N 1 2 450.461 3.951 50 0 JHAALO CC[N@@H+](CC(=O)Nc1ccc(NC(C)=O)cc1)[C@@H](C)C(=O)Nc1ccccc1C(F)(F)F ZINC000012784928 195127077 /nfs/dbraw/zinc/12/70/77/195127077.db2.gz NRIWPMNIOHELAF-AWEZNQCLSA-N 1 2 450.461 3.951 50 0 JHAALO O=C(C[N@H+](Cc1ccco1)Cc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000012793333 195133759 /nfs/dbraw/zinc/13/37/59/195133759.db2.gz JVFIVCAPKXGFNT-UHFFFAOYSA-N 1 2 453.564 3.705 50 0 JHAALO O=C(C[N@@H+](Cc1ccco1)Cc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000012793333 195133761 /nfs/dbraw/zinc/13/37/61/195133761.db2.gz JVFIVCAPKXGFNT-UHFFFAOYSA-N 1 2 453.564 3.705 50 0 JHAALO Cc1sc2ncnc(N3CCC(C(=O)N4CC[NH+](CCOc5ccccc5)CC4)CC3)c2c1C ZINC000012855870 195157505 /nfs/dbraw/zinc/15/75/05/195157505.db2.gz HODWHSZAKNDXHT-UHFFFAOYSA-N 1 2 479.650 3.748 50 0 JHAALO COc1ccc(C(=O)NC[C@H](c2c(F)cccc2Cl)[NH+](C)C)cc1S(=O)(=O)NC1CCCC1 ZINC000012888585 195171547 /nfs/dbraw/zinc/17/15/47/195171547.db2.gz VCOYSRRLOMHGLF-LJQANCHMSA-N 1 2 498.020 3.741 50 0 JHAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1oc2c(cccc2Cl)c1C ZINC000012907287 195180313 /nfs/dbraw/zinc/18/03/13/195180313.db2.gz DZDPJHAKZLIRBU-UHFFFAOYSA-N 1 2 477.970 3.592 50 0 JHAALO O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1)c1cccs1 ZINC000020614601 195186978 /nfs/dbraw/zinc/18/69/78/195186978.db2.gz GVBQVZNVFKHRSD-HXUWFJFHSA-N 1 2 453.539 3.909 50 0 JHAALO COc1c2c(cc3c1[C@H](c1nnnn1[C@@H](C)C14CC5CC(CC(C5)C1)C4)[N@H+](C)CC3)OCO2 ZINC000020758526 195217014 /nfs/dbraw/zinc/21/70/14/195217014.db2.gz JEPDGFUKFTVEOZ-APOBUZJCSA-N 1 2 451.571 3.765 50 0 biogenic JHAALO COc1c2c(cc3c1[C@H](c1nnnn1[C@@H](C)C14CC5CC(CC(C5)C1)C4)[N@@H+](C)CC3)OCO2 ZINC000020758526 195217017 /nfs/dbraw/zinc/21/70/17/195217017.db2.gz JEPDGFUKFTVEOZ-APOBUZJCSA-N 1 2 451.571 3.765 50 0 biogenic JHAALO CCOC(=O)C[C@H]1c2cc(OCC)c(OCC)cc2CC[N@H+]1CC(=O)Nc1ccc(NC(C)=O)cc1 ZINC000020932579 195251909 /nfs/dbraw/zinc/25/19/09/195251909.db2.gz QVHLIWIWVHIBIO-QHCPKHFHSA-N 1 2 497.592 3.934 50 0 JHAALO CCOC(=O)C[C@H]1c2cc(OCC)c(OCC)cc2CC[N@@H+]1CC(=O)Nc1ccc(NC(C)=O)cc1 ZINC000020932579 195251911 /nfs/dbraw/zinc/25/19/11/195251911.db2.gz QVHLIWIWVHIBIO-QHCPKHFHSA-N 1 2 497.592 3.934 50 0 JHAALO CC[N@@H+]1CCc2nc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)sc2C1 ZINC000021295719 195293438 /nfs/dbraw/zinc/29/34/38/195293438.db2.gz IKNQZLKDFBYJLJ-UHFFFAOYSA-N 1 2 484.603 3.777 50 0 JHAALO CC[N@H+]1CCc2nc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)sc2C1 ZINC000021295719 195293440 /nfs/dbraw/zinc/29/34/40/195293440.db2.gz IKNQZLKDFBYJLJ-UHFFFAOYSA-N 1 2 484.603 3.777 50 0 JHAALO Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000021324111 195294594 /nfs/dbraw/zinc/29/45/94/195294594.db2.gz FARGWRLWAWIWIJ-SFHVURJKSA-N 1 2 462.516 3.588 50 0 JHAALO CCOc1ccc(C[NH+]2CCN(C(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)CC2)cc1 ZINC000021476551 195302408 /nfs/dbraw/zinc/30/24/08/195302408.db2.gz MAUYBQMYOZPGSF-UHFFFAOYSA-N 1 2 499.658 3.583 50 0 JHAALO COc1ccccc1N1C[C@H](C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)CC1=O ZINC000021529292 195308110 /nfs/dbraw/zinc/30/81/10/195308110.db2.gz TWDBZOVVPONBOX-GOSISDBHSA-N 1 2 462.575 3.702 50 0 JHAALO COc1ccccc1N1C[C@H](C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)CC1=O ZINC000021529292 195308113 /nfs/dbraw/zinc/30/81/13/195308113.db2.gz TWDBZOVVPONBOX-GOSISDBHSA-N 1 2 462.575 3.702 50 0 JHAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)c1cc(-c2ccccn2)nc2ccccc21 ZINC000021934199 195335921 /nfs/dbraw/zinc/33/59/21/195335921.db2.gz GMWYKNLZCJNUCT-UHFFFAOYSA-N 1 2 455.537 3.988 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)=NC(=O)N[C@H]1c1ccc(CC)cc1 ZINC000057478450 195343707 /nfs/dbraw/zinc/34/37/07/195343707.db2.gz FCWUZYCBSPUYRY-SANMLTNESA-N 1 2 476.621 3.859 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(C)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000057478483 195343760 /nfs/dbraw/zinc/34/37/60/195343760.db2.gz FJZIOEDEVDSTIS-RUZDIDTESA-N 1 2 462.594 3.551 50 0 JHAALO O=S(=O)(N[C@@H]1CCCC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1 ZINC000058085863 195364614 /nfs/dbraw/zinc/36/46/14/195364614.db2.gz FFNDTDNFSMPSTD-IFMALSPDSA-N 1 2 451.995 3.891 50 0 JHAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000096248581 130002512 /nfs/dbraw/zinc/00/25/12/130002512.db2.gz IGRFPWJEBFNQQI-YWEYNIOJSA-N 1 2 484.405 3.590 50 0 JHAALO CC(C)(CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1)[NH+]1CCOCC1 ZINC000020514341 519266263 /nfs/dbraw/zinc/26/62/63/519266263.db2.gz LUTCJNPYLFNJMW-UHFFFAOYSA-N 1 2 486.620 3.536 50 0 JHAALO CC(=O)N1CCN(C(=O)c2coc(C[N@H+](Cc3ccccc3)Cc3cc(C)ccc3C)n2)CC1 ZINC000036073742 519580846 /nfs/dbraw/zinc/58/08/46/519580846.db2.gz JSTRUEBWORQJNV-UHFFFAOYSA-N 1 2 460.578 3.798 50 0 JHAALO CC(=O)N1CCN(C(=O)c2coc(C[N@@H+](Cc3ccccc3)Cc3cc(C)ccc3C)n2)CC1 ZINC000036073742 519580854 /nfs/dbraw/zinc/58/08/54/519580854.db2.gz JSTRUEBWORQJNV-UHFFFAOYSA-N 1 2 460.578 3.798 50 0 JHAALO CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OCC(N)=O)cc2)n2c3ccccc3[nH+]c2N1 ZINC000012416644 520810270 /nfs/dbraw/zinc/81/02/70/520810270.db2.gz TXRMSIKRADYASI-XMMPIXPASA-N 1 2 453.502 3.828 50 0 JHAALO CCOC(=O)[C@@H]1CCCC[N@@H+]1Cc1cccc(OC2CCN(C(=O)c3ccccn3)CC2)c1 ZINC000014995129 521098981 /nfs/dbraw/zinc/09/89/81/521098981.db2.gz OIHVCWBYZXZKSY-DEOSSOPVSA-N 1 2 451.567 3.683 50 0 JHAALO CCOC(=O)[C@@H]1CCCC[N@H+]1Cc1cccc(OC2CCN(C(=O)c3ccccn3)CC2)c1 ZINC000014995129 521098991 /nfs/dbraw/zinc/09/89/91/521098991.db2.gz OIHVCWBYZXZKSY-DEOSSOPVSA-N 1 2 451.567 3.683 50 0 JHAALO CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)CN1CC[NH+](Cc2ccc(OCC)cc2)CC1 ZINC000022787895 521389095 /nfs/dbraw/zinc/38/90/95/521389095.db2.gz XQAMWLBEITVWSH-UHFFFAOYSA-N 1 2 487.622 3.591 50 0 JHAALO CCOC(=O)c1sc2[nH]c(C[N@@H+](Cc3ccccc3)C[C@H](O)COCC(C)C)nc(=O)c2c1C ZINC000036206646 521618250 /nfs/dbraw/zinc/61/82/50/521618250.db2.gz ZKFNRQDYNUZAJL-IBGZPJMESA-N 1 2 487.622 3.505 50 0 JHAALO CCOC(=O)c1sc2[nH]c(C[N@H+](Cc3ccccc3)C[C@H](O)COCC(C)C)nc(=O)c2c1C ZINC000036206646 521618257 /nfs/dbraw/zinc/61/82/57/521618257.db2.gz ZKFNRQDYNUZAJL-IBGZPJMESA-N 1 2 487.622 3.505 50 0 JHAALO CNS(=O)(=O)c1cc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)ccc1C ZINC000035362415 522270746 /nfs/dbraw/zinc/27/07/46/522270746.db2.gz PAWANFWQAQXBLT-OAQYLSRUSA-N 1 2 461.634 3.612 50 0 JHAALO CNS(=O)(=O)c1cc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)ccc1C ZINC000035362415 522270753 /nfs/dbraw/zinc/27/07/53/522270753.db2.gz PAWANFWQAQXBLT-OAQYLSRUSA-N 1 2 461.634 3.612 50 0 JHAALO COc1cc(C[N@H+](Cc2ccccc2)Cc2cc(=O)n3ccsc3n2)cc(OC)c1OC ZINC000033069008 522362403 /nfs/dbraw/zinc/36/24/03/522362403.db2.gz XBRVERKLEVVSGV-UHFFFAOYSA-N 1 2 451.548 3.984 50 0 JHAALO COc1cc(C[N@@H+](Cc2ccccc2)Cc2cc(=O)n3ccsc3n2)cc(OC)c1OC ZINC000033069008 522362412 /nfs/dbraw/zinc/36/24/12/522362412.db2.gz XBRVERKLEVVSGV-UHFFFAOYSA-N 1 2 451.548 3.984 50 0 JHAALO COc1cc(Cl)c(C[N@H+]2CCc3nnc([C@@H](NC(=O)c4ccccn4)C(C)C)n3CC2)cc1OC ZINC000020453208 522521066 /nfs/dbraw/zinc/52/10/66/522521066.db2.gz IPYICOAOBLWLNO-QHCPKHFHSA-N 1 2 499.015 3.529 50 0 JHAALO COc1cc(Cl)c(C[N@@H+]2CCc3nnc([C@@H](NC(=O)c4ccccn4)C(C)C)n3CC2)cc1OC ZINC000020453208 522521073 /nfs/dbraw/zinc/52/10/73/522521073.db2.gz IPYICOAOBLWLNO-QHCPKHFHSA-N 1 2 499.015 3.529 50 0 JHAALO COc1cc(OC)cc([C@@H](NC(=O)c2cccc(I)c2)c2[nH+]ccn2C)c1 ZINC000012520627 522878009 /nfs/dbraw/zinc/87/80/09/522878009.db2.gz TVKZRPQBVJVARP-GOSISDBHSA-N 1 2 477.302 3.561 50 0 JHAALO COCCN(Cc1cc2cc(OC)c(OC)cc2[nH+]c1N1CCOCC1)C(=O)c1ccc(C)s1 ZINC000014978145 523741485 /nfs/dbraw/zinc/74/14/85/523741485.db2.gz BBTNYPKJSRGYNT-UHFFFAOYSA-N 1 2 485.606 3.747 50 0 JHAALO CCc1cc(N2CCN(C(C)=O)CC2)nc(SCc2ccc(C(=O)NCc3ccco3)cc2)[nH+]1 ZINC000036028365 523795451 /nfs/dbraw/zinc/79/54/51/523795451.db2.gz VJUOJLVWHWUDGN-UHFFFAOYSA-N 1 2 479.606 3.523 50 0 JHAALO CCc1ccc(-n2ncc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2-n2cccc2)cc1 ZINC000022570458 523868841 /nfs/dbraw/zinc/86/88/41/523868841.db2.gz NMQZOHBGJMOCLO-UHFFFAOYSA-N 1 2 483.572 3.912 50 0 JHAALO CCc1ccc(NC(=O)N2CCC[C@@H](c3cccc(C(=O)NCC[NH+]4CCOCC4)c3)C2)cc1 ZINC000033035603 523979145 /nfs/dbraw/zinc/97/91/45/523979145.db2.gz FEHYKIHVSAGMOP-XMMPIXPASA-N 1 2 464.610 3.723 50 0 JHAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)c2c1 ZINC000020213129 524061278 /nfs/dbraw/zinc/06/12/78/524061278.db2.gz KKYJSRKTUREAOF-UHFFFAOYSA-N 1 2 457.933 3.904 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)Nc3cccc(C)c3)[nH]c(=O)c2C1 ZINC000020467757 524456552 /nfs/dbraw/zinc/45/65/52/524456552.db2.gz ABYKNDMSHPDIPT-UHFFFAOYSA-N 1 2 450.564 3.788 50 0 JHAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)Nc3cccc(C)c3)[nH]c(=O)c2C1 ZINC000020467757 524456560 /nfs/dbraw/zinc/45/65/60/524456560.db2.gz ABYKNDMSHPDIPT-UHFFFAOYSA-N 1 2 450.564 3.788 50 0 JHAALO Cc1cccc(OCc2nc(CN(CC[NH+]3CCOCC3)C(=O)Cc3ccccc3)cs2)c1 ZINC000036106321 524766784 /nfs/dbraw/zinc/76/67/84/524766784.db2.gz PKQQHMVWVHZMBV-UHFFFAOYSA-N 1 2 465.619 3.934 50 0 JHAALO COc1ccc([C@@H]2SC[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N32)cc1C[NH+]1CCOCC1 ZINC000020394902 525270540 /nfs/dbraw/zinc/27/05/40/525270540.db2.gz XHCHVGYJEVSLCF-UGKGYDQZSA-N 1 2 473.982 3.764 50 0 JHAALO Cc1cc(O)c([C@H](c2ccncc2)[NH+]2CCN(c3ccccc3F)CC2)c(=O)n1Cc1ccco1 ZINC000022698358 525325621 /nfs/dbraw/zinc/32/56/21/525325621.db2.gz GDHAIEMYEXGPEW-SANMLTNESA-N 1 2 474.536 3.949 50 0 JHAALO Cc1[nH]c2c(cccc2C(=O)N2CCC3(C[C@H]3C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c1C ZINC000014962133 525417855 /nfs/dbraw/zinc/41/78/55/525417855.db2.gz PDKCDEJNFUJFPN-QHCPKHFHSA-N 1 2 471.605 3.771 50 0 JHAALO COc1ccc2[nH]c(C(=O)N3CCN(c4cccc[nH+]4)CC3)c(NC(=O)c3ccccc3)c2c1 ZINC000033252543 525478290 /nfs/dbraw/zinc/47/82/90/525478290.db2.gz NHTUPKFSYWVYEO-UHFFFAOYSA-N 1 2 455.518 3.786 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)N(Cc3ccccc3)C(C)(C)C)CC2)cc1 ZINC000016428099 525529670 /nfs/dbraw/zinc/52/96/70/525529670.db2.gz STTZLOXKZZKBNB-UHFFFAOYSA-N 1 2 457.640 3.519 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)N(Cc3ccccc3)C(C)(C)C)CC2)cc1 ZINC000016428099 525529678 /nfs/dbraw/zinc/52/96/78/525529678.db2.gz STTZLOXKZZKBNB-UHFFFAOYSA-N 1 2 457.640 3.519 50 0 JHAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@@H](c2ccc(F)cc2)C[N@@H+]1C ZINC000035488902 525594603 /nfs/dbraw/zinc/59/46/03/525594603.db2.gz CZSNLUMFYPBMKZ-RMQVNJIYSA-N 1 2 474.488 3.939 50 0 JHAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@@H](c2ccc(F)cc2)C[N@H+]1C ZINC000035488902 525594609 /nfs/dbraw/zinc/59/46/09/525594609.db2.gz CZSNLUMFYPBMKZ-RMQVNJIYSA-N 1 2 474.488 3.939 50 0 JHAALO COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3csc(C)n3)c(N3CCOCC3)[nH+]c2c1 ZINC000014971867 525627461 /nfs/dbraw/zinc/62/74/61/525627461.db2.gz INVLUANTHXKLEP-OAQYLSRUSA-N 1 2 482.606 3.666 50 0 JHAALO Cc1ccc(-c2ncccc2C(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000021654586 525835105 /nfs/dbraw/zinc/83/51/05/525835105.db2.gz TYPSRZAQMAKYCE-QHCPKHFHSA-N 1 2 469.589 3.653 50 0 JHAALO COc1cccc(CN(CC[NH+]2CCOCC2)Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)c1 ZINC000036082838 525920183 /nfs/dbraw/zinc/92/01/83/525920183.db2.gz KABOBPALOOKUBT-OAQYLSRUSA-N 1 2 478.593 3.509 50 0 JHAALO Cc1nn([C@@H](C)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(=O)c2c3ccccc3sc21 ZINC000020466928 526301445 /nfs/dbraw/zinc/30/14/45/526301445.db2.gz OACUMEYFAOMBCN-KRWDZBQOSA-N 1 2 490.585 3.554 50 0 JHAALO O=C(CCCn1c(=O)c2cccn2c2ccc(Br)cc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000033032005 526468384 /nfs/dbraw/zinc/46/83/84/526468384.db2.gz SGYLEPXEROZFMZ-UHFFFAOYSA-N 1 2 494.393 3.541 50 0 JHAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(SC(F)(F)F)cc1 ZINC000022576023 526775815 /nfs/dbraw/zinc/77/58/15/526775815.db2.gz VKGMJTULYLRPPB-UHFFFAOYSA-N 1 2 453.486 3.784 50 0 JHAALO O=C(c1ccco1)N1CC[NH+](Cc2cc3ccc(F)cc3n(CCOc3ccccc3)c2=O)CC1 ZINC000014980797 526830407 /nfs/dbraw/zinc/83/04/07/526830407.db2.gz SGQNVIHQJUYTAO-UHFFFAOYSA-N 1 2 475.520 3.771 50 0 JHAALO O=C(c1csc2c1CCCC2)N1CCC2(C[C@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000012329744 526907866 /nfs/dbraw/zinc/90/78/66/526907866.db2.gz HGZHDSKUAXUSKE-NRFANRHFSA-N 1 2 464.635 3.613 50 0 JHAALO O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000021729867 526917883 /nfs/dbraw/zinc/91/78/83/526917883.db2.gz SUWKDFTUTWUVLD-UHFFFAOYSA-N 1 2 497.555 3.562 50 0 JHAALO O=C(c1nccnc1-c1nc2ccccc2s1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000014118239 526922492 /nfs/dbraw/zinc/92/24/92/526922492.db2.gz UWCBWWOGQNXRII-UHFFFAOYSA-N 1 2 457.559 3.646 50 0 JHAALO O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc21)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033531107 526927837 /nfs/dbraw/zinc/92/78/37/526927837.db2.gz ZBCONQPPSGNGCK-ZROIWOOFSA-N 1 2 464.569 3.916 50 0 JHAALO O=C(COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)Nc1nncs1 ZINC000048303161 526930251 /nfs/dbraw/zinc/93/02/51/526930251.db2.gz XSNRRXGTUCFNEV-JOCHJYFZSA-N 1 2 472.014 3.554 50 0 JHAALO O=C(COc1ccc(Cl)cc1Br)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000016319392 526954398 /nfs/dbraw/zinc/95/43/98/526954398.db2.gz JPKVOAKIJDHEHW-UHFFFAOYSA-N 1 2 467.747 3.554 50 0 JHAALO O=C1CCCc2cc(S(=O)(=O)NC[C@@H](c3c(F)cccc3Cl)[NH+]3CCCC3)ccc2N1 ZINC000048288634 526985413 /nfs/dbraw/zinc/98/54/13/526985413.db2.gz RQDUGXXQZPODDF-FQEVSTJZSA-N 1 2 465.978 3.869 50 0 JHAALO O=S(=O)(NC[C@@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)c1ccc2c(c1)OCCO2 ZINC000022767482 527223584 /nfs/dbraw/zinc/22/35/84/527223584.db2.gz VFNQULABHKHIBP-NRFANRHFSA-N 1 2 456.589 3.597 50 0 JHAALO O=S(=O)(NC[C@@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)c1ccc2c(c1)OCCO2 ZINC000022767482 527223588 /nfs/dbraw/zinc/22/35/88/527223588.db2.gz VFNQULABHKHIBP-NRFANRHFSA-N 1 2 456.589 3.597 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(Cl)cc1 ZINC000016261818 527452638 /nfs/dbraw/zinc/45/26/38/527452638.db2.gz WLGPDRQKKRULOA-NRFANRHFSA-N 1 2 490.988 3.907 50 0 JHAALO O=C1CN(CCCn2cc[nH+]c2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc(Cl)cc3)N12 ZINC000002153603 554071457 /nfs/dbraw/zinc/07/14/57/554071457.db2.gz POONDKLWNWJHGN-WIOPSUGQSA-N 1 2 473.964 3.793 50 0 biogenic JHAALO O=C1CN(CC[NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)C1=C(c1ccccc1)c1ccccc1 ZINC000008399061 554574087 /nfs/dbraw/zinc/57/40/87/554574087.db2.gz JICRMVZJOCWBHY-UHFFFAOYSA-N 1 2 469.560 3.861 50 0 JHAALO C[C@H](c1nnc(SCC(=O)c2ccc(NS(C)(=O)=O)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000008826147 554715469 /nfs/dbraw/zinc/71/54/69/554715469.db2.gz PLWOWDAOXHCNSA-CQSZACIVSA-N 1 2 494.042 3.890 50 0 JHAALO CC(C)[C@@H](NC(=O)C[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1)c1ccc2c(c1)OCCCO2 ZINC000009076866 554888305 /nfs/dbraw/zinc/88/83/05/554888305.db2.gz ATJKKKYWGAHCCM-AREMUKBSSA-N 1 2 478.593 3.641 50 0 JHAALO CNC(=O)NC(=O)[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)c1ccccc1 ZINC000009126166 554919571 /nfs/dbraw/zinc/91/95/71/554919571.db2.gz CCFRWBNOKILOST-KBXCAEBGSA-N 1 2 473.002 3.832 50 0 JHAALO NC(=O)C1CC[NH+](CC(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccc(Cl)cc2)CC1 ZINC000009130187 554929291 /nfs/dbraw/zinc/92/92/91/554929291.db2.gz WPIHKEZVTVVCJO-UHFFFAOYSA-N 1 2 474.344 3.903 50 0 JHAALO C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009200797 554972053 /nfs/dbraw/zinc/97/20/53/554972053.db2.gz HWQNXXXKJOJZQU-LJQANCHMSA-N 1 2 452.580 3.928 50 0 JHAALO C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1 ZINC000009254195 555029823 /nfs/dbraw/zinc/02/98/23/555029823.db2.gz RPQUDWAIDUYPQM-IBGZPJMESA-N 1 2 490.633 3.778 50 0 JHAALO COc1ccc(N(Cc2cn3cc(C)ccc3[nH+]2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009319295 555093952 /nfs/dbraw/zinc/09/39/52/555093952.db2.gz ZSOAFZYFEPVTJT-UHFFFAOYSA-N 1 2 465.531 3.818 50 0 JHAALO O=c1cc(CSc2nc3ccccc3s2)nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[nH]1 ZINC000009355729 555120530 /nfs/dbraw/zinc/12/05/30/555120530.db2.gz LGNUGNGOXNFNBA-UHFFFAOYSA-N 1 2 493.614 3.723 50 0 JHAALO Cc1[nH+]c2ccccc2n1CCNC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000009377143 555138660 /nfs/dbraw/zinc/13/86/60/555138660.db2.gz YAONNXRSCBYHRA-UHFFFAOYSA-N 1 2 466.538 3.644 50 0 JHAALO COc1ccc(C(=O)NCCn2c(C)[nH+]c3ccccc32)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000009466744 555243135 /nfs/dbraw/zinc/24/31/35/555243135.db2.gz ZQKVIYDLSXDNKD-UHFFFAOYSA-N 1 2 492.601 3.604 50 0 JHAALO O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)Nc2ccc3c(c2)[nH+]c2n3CCCCC2)cc1 ZINC000009468533 555248502 /nfs/dbraw/zinc/24/85/02/555248502.db2.gz JMYYKFOFIMBCHE-UHFFFAOYSA-N 1 2 466.485 3.856 50 0 JHAALO CCOc1ccc(NC(=O)C[N@H+](C)[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1OCC ZINC000009493655 555276289 /nfs/dbraw/zinc/27/62/89/555276289.db2.gz VJFGZFVXBDVVIF-OAQYLSRUSA-N 1 2 485.556 3.715 50 0 JHAALO CCOc1ccc(NC(=O)C[N@@H+](C)[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1OCC ZINC000009493655 555276291 /nfs/dbraw/zinc/27/62/91/555276291.db2.gz VJFGZFVXBDVVIF-OAQYLSRUSA-N 1 2 485.556 3.715 50 0 JHAALO Cc1cc(C(=O)C[N@H+](C)Cc2ccc3c(c2)OCO3)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000009533610 555328171 /nfs/dbraw/zinc/32/81/71/555328171.db2.gz BTFQTPZFQGBLMF-UHFFFAOYSA-N 1 2 486.572 3.935 50 0 JHAALO Cc1cc(C(=O)C[N@@H+](C)Cc2ccc3c(c2)OCO3)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000009533610 555328173 /nfs/dbraw/zinc/32/81/73/555328173.db2.gz BTFQTPZFQGBLMF-UHFFFAOYSA-N 1 2 486.572 3.935 50 0 JHAALO COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5cccc[nH+]5)CC4)c3n2)cc1 ZINC000009556717 555351708 /nfs/dbraw/zinc/35/17/08/555351708.db2.gz IMDGANVDXLTCIJ-UHFFFAOYSA-N 1 2 464.476 3.700 50 0 JHAALO Cc1c(NC(=O)[C@@H](C)Sc2[nH+]cnc3c2cnn3-c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000009561765 555360614 /nfs/dbraw/zinc/36/06/14/555360614.db2.gz GIKORBYEHLIXNX-QGZVFWFLSA-N 1 2 485.573 3.733 50 0 JHAALO C[C@H](Sc1[nH+]cnc2c1cnn2-c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000009670505 555387176 /nfs/dbraw/zinc/38/71/76/555387176.db2.gz HBICXIXYADWANP-KRWDZBQOSA-N 1 2 460.563 3.771 50 0 JHAALO Cn1c2cn(-c3ccc([NH+](C)C)cc3)c(-c3ccc(Br)cc3)c2c(=O)n(C)c1=O ZINC000013495615 555408578 /nfs/dbraw/zinc/40/85/78/555408578.db2.gz YKSXOHMLIZNYPW-UHFFFAOYSA-N 1 2 453.340 3.523 50 0 JHAALO C[C@H](c1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009713694 555440684 /nfs/dbraw/zinc/44/06/84/555440684.db2.gz AATHJKFTDAPNQH-HZPDHXFCSA-N 1 2 482.585 3.885 50 0 JHAALO O=C(c1ccco1)N1CCC[C@H](COc2ccc(CN3CC[NH+](Cc4cccnc4)CC3)cc2)C1 ZINC000019839713 555508060 /nfs/dbraw/zinc/50/80/60/555508060.db2.gz NSIAAZVNDKCGPN-VWLOTQADSA-N 1 2 474.605 3.924 50 0 JHAALO O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000009821849 555524158 /nfs/dbraw/zinc/52/41/58/555524158.db2.gz PUXUXZPGXNFEIQ-HXUWFJFHSA-N 1 2 490.526 3.747 50 0 JHAALO COc1ccc(Br)cc1CN1CC[NH+](Cc2cc(OC)c(OC)c(OC)c2)CC1 ZINC000019889502 555529108 /nfs/dbraw/zinc/52/91/08/555529108.db2.gz JEYYZXQDWJKCIG-UHFFFAOYSA-N 1 2 465.388 3.801 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COc3ccc(-c4ccccc4)cc3)CC2)cc1C ZINC000019909074 555537076 /nfs/dbraw/zinc/53/70/76/555537076.db2.gz MZQPDDUGJUDPAO-VWLOTQADSA-N 1 2 480.630 3.717 50 0 JHAALO Cc1cccc(Oc2c(=O)c3ccc(OC[C@H](O)C[NH+]4CCOCC4)cc3oc2C(F)(F)F)c1 ZINC000019912276 555538275 /nfs/dbraw/zinc/53/82/75/555538275.db2.gz ZYMAJQSEPDVQLF-MRXNPFEDSA-N 1 2 479.451 3.984 50 0 JHAALO Cc1c(C)c2cc(Cl)c(OCC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)cc2oc1=O ZINC000013629526 555540846 /nfs/dbraw/zinc/54/08/46/555540846.db2.gz ONCMROHRQXZKPB-UHFFFAOYSA-N 1 2 456.926 3.913 50 0 JHAALO Cc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCCCn3cc[nH+]c3)o2)cc1 ZINC000013682824 555576228 /nfs/dbraw/zinc/57/62/28/555576228.db2.gz OLMNHBCAHINOHA-UHFFFAOYSA-N 1 2 480.546 3.953 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2nc(C)cs2)cn3C2CC2)CC1 ZINC000013693586 555588647 /nfs/dbraw/zinc/58/86/47/555588647.db2.gz GMAILHZFCQWYRF-UHFFFAOYSA-N 1 2 455.559 3.635 50 0 JHAALO CN1C(=O)/C(=C/c2cccc(Cl)c2)Sc2ccc(C(=O)NCC[NH+]3CCOCC3)cc21 ZINC000020179878 555685755 /nfs/dbraw/zinc/68/57/55/555685755.db2.gz KDVGQQBFSVXTFJ-STZFKDTASA-N 1 2 457.983 3.512 50 0 JHAALO COc1cccc(CC(=O)N2CCC3(C[C@H]3C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)c1 ZINC000020211407 555704042 /nfs/dbraw/zinc/70/40/42/555704042.db2.gz HXDLFAUVFPIMOI-FJEQHEBYSA-N 1 2 487.644 3.724 50 0 JHAALO CCOC(=O)C1=C(C[N@H+](CCOC)Cc2cccs2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000020214113 555708726 /nfs/dbraw/zinc/70/87/26/555708726.db2.gz GXGUJTCFYSFJRY-HXUWFJFHSA-N 1 2 463.987 3.721 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+](CCOC)Cc2cccs2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000020214113 555708728 /nfs/dbraw/zinc/70/87/28/555708728.db2.gz GXGUJTCFYSFJRY-HXUWFJFHSA-N 1 2 463.987 3.721 50 0 JHAALO CCOC(=O)C1C(C[N@H+](CCOC)Cc2cccs2)=NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000020214113 555708731 /nfs/dbraw/zinc/70/87/31/555708731.db2.gz GXGUJTCFYSFJRY-HXUWFJFHSA-N 1 2 463.987 3.721 50 0 JHAALO CCOC(=O)C1C(C[N@@H+](CCOC)Cc2cccs2)=NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000020214113 555708734 /nfs/dbraw/zinc/70/87/34/555708734.db2.gz GXGUJTCFYSFJRY-HXUWFJFHSA-N 1 2 463.987 3.721 50 0 JHAALO CCN1c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2[S@](=O)c2ccccc2C1=O ZINC000020242849 555739605 /nfs/dbraw/zinc/73/96/05/555739605.db2.gz RQJCVGOSLYVUTL-UMSFTDKQSA-N 1 2 473.598 3.791 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020283675 555753146 /nfs/dbraw/zinc/75/31/46/555753146.db2.gz SYYXPWKIZOAOOV-RUZDIDTESA-N 1 2 493.604 3.830 50 0 JHAALO Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)c1 ZINC000011077483 555758202 /nfs/dbraw/zinc/75/82/02/555758202.db2.gz XJOXQHHBXCDTMR-UHFFFAOYSA-N 1 2 465.627 3.877 50 0 JHAALO CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020308096 555764197 /nfs/dbraw/zinc/76/41/97/555764197.db2.gz SZRSPVRQWMDKEK-HSZRJFAPSA-N 1 2 466.509 3.598 50 0 JHAALO COc1ccc2[nH]c(CCNC(=O)CC[C@]3(Cc4ccc(Cl)cc4)CCC(=O)N3)[nH+]c2c1 ZINC000011784547 555816321 /nfs/dbraw/zinc/81/63/21/555816321.db2.gz GKYJTIJGUMIJJN-XMMPIXPASA-N 1 2 454.958 3.555 50 0 JHAALO O=C(c1ccccc1-c1[nH]cc[nH+]1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccn2)C1 ZINC000014531125 555818384 /nfs/dbraw/zinc/81/83/84/555818384.db2.gz ZECACRZOROMGML-QFIPXVFZSA-N 1 2 473.577 3.674 50 0 JHAALO CCCc1cc(=O)oc2c(C)c(OCC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)ccc12 ZINC000020573710 555825390 /nfs/dbraw/zinc/82/53/90/555825390.db2.gz XOYJNIWANMLYMC-UHFFFAOYSA-N 1 2 450.535 3.904 50 0 JHAALO O=C(CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)N[C@H](CCn1cc[nH+]c1)c1ccccc1 ZINC000011911727 555859589 /nfs/dbraw/zinc/85/95/89/555859589.db2.gz ZTKYEMVZAOMSKE-AJTFRIOCSA-N 1 2 474.561 3.531 50 0 JHAALO O=C(CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)N[C@@H](CCn1cc[nH+]c1)c1ccccc1 ZINC000011911724 555859680 /nfs/dbraw/zinc/85/96/80/555859680.db2.gz ZTKYEMVZAOMSKE-CUNXSJBXSA-N 1 2 474.561 3.531 50 0 JHAALO C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022094969 555873653 /nfs/dbraw/zinc/87/36/53/555873653.db2.gz WRRUODACBAOFPX-KRWDZBQOSA-N 1 2 491.542 3.869 50 0 JHAALO C[NH+](C)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2ccc(Cl)cc2s1 ZINC000012140801 555919389 /nfs/dbraw/zinc/91/93/89/555919389.db2.gz XQEVZDCFOXLOCK-UHFFFAOYSA-N 1 2 452.001 3.708 50 0 JHAALO O=c1c2ccccc2nc(SCc2ccc(-n3cccn3)cc2)n1CCC[NH+]1CCOCC1 ZINC000022356576 555924155 /nfs/dbraw/zinc/92/41/55/555924155.db2.gz BMQWHZAJPPDNEO-UHFFFAOYSA-N 1 2 461.591 3.597 50 0 JHAALO C[C@]1(C(=O)NC2CCCCCCC2)Cn2c(cc3ccccc32)C(=O)N1CCC[NH+]1CCOCC1 ZINC000015677057 555941263 /nfs/dbraw/zinc/94/12/63/555941263.db2.gz UZYSYLXNAWQMKF-MUUNZHRXSA-N 1 2 480.653 3.807 50 0 JHAALO Cc1ccc(S(=O)(=O)CCC(=O)N(CC[NH+](C)C)c2nc3c(s2)c(C)ccc3C)cc1 ZINC000012342338 555954869 /nfs/dbraw/zinc/95/48/69/555954869.db2.gz DNYVZUXSLYSMOA-UHFFFAOYSA-N 1 2 459.637 3.980 50 0 JHAALO O=C1C([C@@H](c2ccc(F)cc2)[NH+]2CCC3(CC2)OCCO3)Sc2nc(-c3ccco3)nn21 ZINC000022852232 555959148 /nfs/dbraw/zinc/95/91/48/555959148.db2.gz SBOCALWGSQTZGP-QGZVFWFLSA-N 1 2 456.499 3.824 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@@H+]([C@@H](c2ccc(OCC)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000022853433 555960267 /nfs/dbraw/zinc/96/02/67/555960267.db2.gz XNQYVTZEMHAZQJ-LPHOPBHVSA-N 1 2 458.584 3.822 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@H+]([C@@H](c2ccc(OCC)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000022853433 555960268 /nfs/dbraw/zinc/96/02/68/555960268.db2.gz XNQYVTZEMHAZQJ-LPHOPBHVSA-N 1 2 458.584 3.822 50 0 JHAALO Cc1ccc(Sc2ccc(NC(=O)CN3CC[NH+](CC(=O)N4CCCC4)CC3)cc2)cc1C ZINC000022921553 555974988 /nfs/dbraw/zinc/97/49/88/555974988.db2.gz QCQFNRBHRLDKCE-UHFFFAOYSA-N 1 2 466.651 3.633 50 0 JHAALO C[C@@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)N1CCC[N@H+](CC(=O)NC(C)(C)C)CC1 ZINC000022927221 555978120 /nfs/dbraw/zinc/97/81/20/555978120.db2.gz STJCUSZWXXBARR-KRWDZBQOSA-N 1 2 467.639 3.635 50 0 JHAALO C[C@@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)N1CCC[N@@H+](CC(=O)NC(C)(C)C)CC1 ZINC000022927221 555978124 /nfs/dbraw/zinc/97/81/24/555978124.db2.gz STJCUSZWXXBARR-KRWDZBQOSA-N 1 2 467.639 3.635 50 0 JHAALO COc1ccc(CN2CC[NH+]([C@H](C)C(=O)N3CCC(Cc4ccccc4)CC3)CC2)c(OC)c1OC ZINC000022930193 555983550 /nfs/dbraw/zinc/98/35/50/555983550.db2.gz GZPSSWLRRPSKAU-JOCHJYFZSA-N 1 2 495.664 3.700 50 0 JHAALO O=C(NC[C@@H](c1cccc2ccccc21)[NH+]1CCOCC1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000023107654 556008949 /nfs/dbraw/zinc/00/89/49/556008949.db2.gz KBOFWWXTTDGKJY-QFIPXVFZSA-N 1 2 455.917 3.761 50 0 JHAALO COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](Cc2ccccc2)C3)c(OC)c1 ZINC000023153788 556024633 /nfs/dbraw/zinc/02/46/33/556024633.db2.gz FHJBNYOAMMGTGH-UHFFFAOYSA-N 1 2 451.548 3.675 50 0 JHAALO COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](Cc2ccccc2)C3)c(OC)c1 ZINC000023153788 556024634 /nfs/dbraw/zinc/02/46/34/556024634.db2.gz FHJBNYOAMMGTGH-UHFFFAOYSA-N 1 2 451.548 3.675 50 0 JHAALO C[C@@H](NC(=O)C(=O)NCc1ccc(F)cc1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000023181307 556028119 /nfs/dbraw/zinc/02/81/19/556028119.db2.gz MYUVPTXVXYNBKF-HOYKHHGWSA-N 1 2 498.599 3.711 50 0 JHAALO CCN(C(=O)[C@H](C)[NH+]1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)C1CCCCC1 ZINC000023261715 556037007 /nfs/dbraw/zinc/03/70/07/556037007.db2.gz MJRFEQANTBEMHT-SFHVURJKSA-N 1 2 468.564 3.831 50 0 JHAALO Cc1ccc(C2=NN(C(=O)C[N@@H+](C)[C@@H](C)c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccco3)C2)cc1 ZINC000023259772 556037043 /nfs/dbraw/zinc/03/70/43/556037043.db2.gz WICXOTXVBOAAGL-FDDCHVKYSA-N 1 2 480.590 3.606 50 0 JHAALO Cc1ccc(C2=NN(C(=O)C[N@H+](C)[C@@H](C)c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccco3)C2)cc1 ZINC000023259772 556037046 /nfs/dbraw/zinc/03/70/46/556037046.db2.gz WICXOTXVBOAAGL-FDDCHVKYSA-N 1 2 480.590 3.606 50 0 JHAALO CCN(CC)S(=O)(=O)N1CCC(C(=O)Nc2cccc(CCc3[nH]c4ccc(C)cc4[nH+]3)c2)CC1 ZINC000015863603 556038244 /nfs/dbraw/zinc/03/82/44/556038244.db2.gz SONJWXZVJLHTOW-UHFFFAOYSA-N 1 2 497.665 3.894 50 0 JHAALO CCN(CC)S(=O)(=O)N1CCC(C(=O)Nc2cccc(CCc3[nH]c4cc(C)ccc4[nH+]3)c2)CC1 ZINC000015863603 556038248 /nfs/dbraw/zinc/03/82/48/556038248.db2.gz SONJWXZVJLHTOW-UHFFFAOYSA-N 1 2 497.665 3.894 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 ZINC000012559780 556050780 /nfs/dbraw/zinc/05/07/80/556050780.db2.gz RSRXXOHWAMZNDK-SFHVURJKSA-N 1 2 450.848 3.728 50 0 JHAALO CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(NS(=O)(=O)c2ccc3c(c2)OCCO3)n1 ZINC000023408396 556051730 /nfs/dbraw/zinc/05/17/30/556051730.db2.gz IZRJQAFNHLNSNB-UHFFFAOYSA-N 1 2 462.597 3.722 50 0 JHAALO C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(F)cc2)c1 ZINC000012560135 556051892 /nfs/dbraw/zinc/05/18/92/556051892.db2.gz NWGYVSJYQAYEQX-JTSKRJEESA-N 1 2 470.570 3.642 50 0 JHAALO COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000015882013 556054474 /nfs/dbraw/zinc/05/44/74/556054474.db2.gz RUWCRWSXIKTRCS-XMMPIXPASA-N 1 2 459.546 3.717 50 0 JHAALO Cc1c(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)sc2[nH]c(Cc3ccccc3)nc(=O)c12 ZINC000023736825 556086839 /nfs/dbraw/zinc/08/68/39/556086839.db2.gz ITELPRAGPIMBRT-UHFFFAOYSA-N 1 2 480.634 3.649 50 0 JHAALO O=C(Nc1ccccc1)C1CC[NH+](CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1 ZINC000023936906 556103181 /nfs/dbraw/zinc/10/31/81/556103181.db2.gz HGRCAATZXNSZHS-UHFFFAOYSA-N 1 2 468.557 3.790 50 0 JHAALO O=C1Nc2ccc(Cl)cc2[C@]12[C@@H]1C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015999136 556104254 /nfs/dbraw/zinc/10/42/54/556104254.db2.gz OTVFKKCVIQSWDH-SUWCGCSTSA-N 1 2 460.292 3.564 50 0 JHAALO O=C1Nc2ccc(Cl)cc2[C@]12[C@@H]1C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000015999136 556104257 /nfs/dbraw/zinc/10/42/57/556104257.db2.gz OTVFKKCVIQSWDH-SUWCGCSTSA-N 1 2 460.292 3.564 50 0 JHAALO Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCc3ccccc3C[NH+]3CCOCC3)c2)cc1 ZINC000023968191 556108314 /nfs/dbraw/zinc/10/83/14/556108314.db2.gz DMFREQRWSSPVTA-UHFFFAOYSA-N 1 2 493.629 3.582 50 0 JHAALO C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CC[NH+](Cc3ccsc3)CC2)c1 ZINC000023968359 556108908 /nfs/dbraw/zinc/10/89/08/556108908.db2.gz VMNIWGBGXIIBAT-LJQANCHMSA-N 1 2 481.643 3.846 50 0 JHAALO O=C(C[N@@H+]1CCCC[C@H]1c1nc2ccccc2s1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000012925297 556143317 /nfs/dbraw/zinc/14/33/17/556143317.db2.gz GVLGLNYZVJTHGP-KRWDZBQOSA-N 1 2 452.536 3.943 50 0 JHAALO O=C(C[N@H+]1CCCC[C@H]1c1nc2ccccc2s1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000012925297 556143323 /nfs/dbraw/zinc/14/33/23/556143323.db2.gz GVLGLNYZVJTHGP-KRWDZBQOSA-N 1 2 452.536 3.943 50 0 JHAALO CCCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(CCC)C1=O ZINC000016570922 556143444 /nfs/dbraw/zinc/14/34/44/556143444.db2.gz VMDJMINEDSPYKH-UHFFFAOYSA-O 1 2 451.934 3.618 50 0 JHAALO CCCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(C(C)C)C1=O ZINC000016570971 556143497 /nfs/dbraw/zinc/14/34/97/556143497.db2.gz NIOMYPFXIHIVAX-UHFFFAOYSA-O 1 2 465.961 3.925 50 0 JHAALO Cc1ccc(-c2noc(CCC[NH+]3CCN(C(=O)CCC(=O)c4cccs4)CC3)n2)cc1 ZINC000024823394 556156889 /nfs/dbraw/zinc/15/68/89/556156889.db2.gz GKKGBDSMGWJEEL-UHFFFAOYSA-N 1 2 452.580 3.846 50 0 JHAALO Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)cs2)cc1 ZINC000016848580 556169985 /nfs/dbraw/zinc/16/99/85/556169985.db2.gz MNIIPWPNMSUULF-UHFFFAOYSA-N 1 2 484.647 3.529 50 0 JHAALO O=C(CCC(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1)Nc1nnc(C2CCCCC2)s1 ZINC000016956615 556187193 /nfs/dbraw/zinc/18/71/93/556187193.db2.gz BVGVIEZYPMJCCS-UHFFFAOYSA-N 1 2 459.591 3.788 50 0 JHAALO O=C(Nc1cccc(Cn2cc[nH+]c2)c1)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 ZINC000025182267 556203354 /nfs/dbraw/zinc/20/33/54/556203354.db2.gz WRAGRWCPIQOBLG-UHFFFAOYSA-N 1 2 466.588 3.766 50 0 JHAALO O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000017155468 556228388 /nfs/dbraw/zinc/22/83/88/556228388.db2.gz BZKFHBURSOWWMO-QHCPKHFHSA-N 1 2 465.500 3.987 50 0 JHAALO Cc1cc(C(=O)C[NH+]2CCN(c3ccccc3)CC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000013032066 556230288 /nfs/dbraw/zinc/23/02/88/556230288.db2.gz WAVUYOZEBAMQQN-UHFFFAOYSA-N 1 2 483.616 3.897 50 0 JHAALO Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000025702801 556231235 /nfs/dbraw/zinc/23/12/35/556231235.db2.gz JEJWRXMNQUHFDQ-UHFFFAOYSA-N 1 2 467.566 3.893 50 0 JHAALO CCOc1ccc(C(=O)c2c(NC(=O)C[NH+]3CCC(C(N)=O)CC3)sc3c2CC[C@@H](C)C3)cc1 ZINC000013041104 556245598 /nfs/dbraw/zinc/24/55/98/556245598.db2.gz LJCJRSPIZUSDPT-MRXNPFEDSA-N 1 2 483.634 3.638 50 0 JHAALO COc1ccc(C[N@H+](C)CN2C(=O)NC(c3ccc(OC)cc3)(c3ccc(OC)cc3)C2=O)cc1 ZINC000013058801 556254596 /nfs/dbraw/zinc/25/45/96/556254596.db2.gz ZLLCRSNREKRJDL-UHFFFAOYSA-N 1 2 475.545 3.597 50 0 JHAALO COc1ccc(C[N@@H+](C)CN2C(=O)NC(c3ccc(OC)cc3)(c3ccc(OC)cc3)C2=O)cc1 ZINC000013058801 556254598 /nfs/dbraw/zinc/25/45/98/556254598.db2.gz ZLLCRSNREKRJDL-UHFFFAOYSA-N 1 2 475.545 3.597 50 0 JHAALO CC[NH+](CC)[C@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccccc1 ZINC000013063516 556260559 /nfs/dbraw/zinc/26/05/59/556260559.db2.gz CRVUPKSDGVTHGK-JOCHJYFZSA-N 1 2 462.571 3.877 50 0 JHAALO C[C@@H](c1nnc(SCC(=O)N[C@@H]2CCOc3ccccc32)n1-c1ccc(F)cc1)[NH+](C)C ZINC000027441774 556278333 /nfs/dbraw/zinc/27/83/33/556278333.db2.gz CKPKXXLRZATXBS-HNAYVOBHSA-N 1 2 455.559 3.761 50 0 JHAALO COc1cc(OC)c(N2C[C@H](C(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)CC2=O)cc1Cl ZINC000018047997 556280195 /nfs/dbraw/zinc/28/01/95/556280195.db2.gz LMPAARUPTGHFKP-NVXWUHKLSA-N 1 2 468.941 3.773 50 0 JHAALO Cc1cccc(N2CC[NH+](CN3C(=O)N[C@@](C)(c4cccc(Br)c4)C3=O)CC2)c1C ZINC000013097789 556295147 /nfs/dbraw/zinc/29/51/47/556295147.db2.gz MZVZGWWCCDUXFG-QHCPKHFHSA-N 1 2 471.399 3.613 50 0 JHAALO CCn1c(SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)nnc1-c1cccc(Cl)c1 ZINC000027573988 556299545 /nfs/dbraw/zinc/29/95/45/556299545.db2.gz ZRUXYBYYCXOUSM-UHFFFAOYSA-N 1 2 486.041 3.859 50 0 JHAALO C[C@@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013112290 556312830 /nfs/dbraw/zinc/31/28/30/556312830.db2.gz WSINWMPEWXMWPM-LJQANCHMSA-N 1 2 458.591 3.641 50 0 JHAALO O=S(=O)(/C=C/c1ccccc1)N1CC[NH+](C[C@@H](O)COC(c2ccccc2)c2ccccc2)CC1 ZINC000013133759 556359805 /nfs/dbraw/zinc/35/98/05/556359805.db2.gz DCNTZTDSAPGLGQ-JXJSOSRJSA-N 1 2 492.641 3.772 50 0 JHAALO O=C(NCc1ccc(Cn2cc[nH+]c2)cc1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 ZINC000030220695 556364124 /nfs/dbraw/zinc/36/41/24/556364124.db2.gz OCURVTIFASOYIL-UHFFFAOYSA-N 1 2 464.522 3.801 50 0 JHAALO C[NH+]1CCN(C(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)CC1 ZINC000019791106 556370341 /nfs/dbraw/zinc/37/03/41/556370341.db2.gz XFPWTBCXQMBDKL-CVEARBPZSA-N 1 2 472.309 3.694 50 0 JHAALO CCC(=O)OCC[NH+]1CCN(CC(=O)N2CCC[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000031274166 556395239 /nfs/dbraw/zinc/39/52/39/556395239.db2.gz BAHNEGRJJMDAIL-HSZRJFAPSA-N 1 2 485.575 3.794 50 0 JHAALO COc1cccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000032622234 556451803 /nfs/dbraw/zinc/45/18/03/556451803.db2.gz ZQANGHUCGXSHBZ-DEOSSOPVSA-N 1 2 462.546 3.686 50 0 JHAALO O=C(CSc1[nH+][nH]cc2c3cc(F)ccc3nc1-2)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000032752895 556485804 /nfs/dbraw/zinc/48/58/04/556485804.db2.gz SEVPHEIEDYYHNH-UHFFFAOYSA-N 1 2 485.566 3.766 50 0 JHAALO COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@@H](C)NS(=O)(=O)c2ccccc2)CC1 ZINC000036370309 563127313 /nfs/dbraw/zinc/12/73/13/563127313.db2.gz CSEFYVKZPKHWJA-DVECYGJZSA-N 1 2 471.648 3.987 50 0 JHAALO COc1cc(C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC ZINC000059547233 563209096 /nfs/dbraw/zinc/20/90/96/563209096.db2.gz SRYCICHEKTWEBM-HSZRJFAPSA-N 1 2 494.567 3.540 50 0 JHAALO COC(=O)c1[nH]c2ccccc2c1NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000057050804 569594147 /nfs/dbraw/zinc/59/41/47/569594147.db2.gz CIRBOXGFQUAGNY-UHFFFAOYSA-N 1 2 460.456 3.734 50 0 JHAALO Cc1ccc(Cl)cc1N1CC[NH+](CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 ZINC000057303506 569596086 /nfs/dbraw/zinc/59/60/86/569596086.db2.gz JKIZHRDHELLFJX-UHFFFAOYSA-N 1 2 491.057 3.584 50 0 JHAALO C[C@H](NC(=O)N1CCN(c2cccc[nH+]2)CC1)C(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000061718331 569609094 /nfs/dbraw/zinc/60/90/94/569609094.db2.gz NAIVWQBYAFHMIL-FQEVSTJZSA-N 1 2 459.550 3.519 50 0 JHAALO Cn1c2nc(C[NH+](Cc3ccccc3)Cc3ccccc3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000061912106 569609216 /nfs/dbraw/zinc/60/92/16/569609216.db2.gz LNCRZRLBHJMDMM-UHFFFAOYSA-N 1 2 479.584 3.684 50 0 JHAALO COc1cccc([C@@H](CNC(=O)c2sc3[nH]c(CSC)nc(=O)c3c2C)[NH+]2CCCC2)c1 ZINC000032988469 569609841 /nfs/dbraw/zinc/60/98/41/569609841.db2.gz FLQITRISQHDTRL-QGZVFWFLSA-N 1 2 472.636 3.732 50 0 JHAALO C[N@@H+]1CCc2nc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)sc2C1 ZINC000032997955 569611896 /nfs/dbraw/zinc/61/18/96/569611896.db2.gz XRMKSSIBIPYZSQ-HXUWFJFHSA-N 1 2 450.564 3.607 50 0 JHAALO C[N@H+]1CCc2nc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)sc2C1 ZINC000032997955 569611897 /nfs/dbraw/zinc/61/18/97/569611897.db2.gz XRMKSSIBIPYZSQ-HXUWFJFHSA-N 1 2 450.564 3.607 50 0 JHAALO O=C(CCN1C(=O)c2ccccc2C1=O)N1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000033702652 569631068 /nfs/dbraw/zinc/63/10/68/569631068.db2.gz XZLGHWMLTCYJAO-UHFFFAOYSA-N 1 2 497.595 3.623 50 0 JHAALO Cc1ccc(Nc2nc(N3CCN(S(=O)(=O)c4cc(F)ccc4C)CC3)cc(C)[nH+]2)cc1 ZINC000064814551 569632113 /nfs/dbraw/zinc/63/21/13/569632113.db2.gz BWDOLCYEXFGPBY-UHFFFAOYSA-N 1 2 455.559 3.795 50 0 JHAALO COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CC[NH+](C)CC4)c(Cl)c3N2)cc1 ZINC000033837970 569636208 /nfs/dbraw/zinc/63/62/08/569636208.db2.gz MASVSXSVDFFGEY-HUUCEWRRSA-N 1 2 457.884 3.593 50 0 JHAALO Cc1nc2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2n(Cc2ccccc2)c1=O ZINC000064859238 569639018 /nfs/dbraw/zinc/63/90/18/569639018.db2.gz WEGJKHUBBDZDFU-UHFFFAOYSA-N 1 2 452.558 3.711 50 0 JHAALO CN(C)c1nc(N2CCN(c3ccc(F)cc3)CC2)[nH+]c2c1CN(C(=O)c1ccc(Cl)cc1)CC2 ZINC000034678645 569642404 /nfs/dbraw/zinc/64/24/04/569642404.db2.gz LSURFCOWZZVBMX-UHFFFAOYSA-N 1 2 495.002 3.860 50 0 JHAALO CCN(C)c1nc(N2CCN(c3ccccc3)CC2)[nH+]c2c1CN(C(=O)NCc1ccccc1)CC2 ZINC000034756634 569656614 /nfs/dbraw/zinc/65/66/14/569656614.db2.gz HGVBTLBGHMYSOF-UHFFFAOYSA-N 1 2 485.636 3.527 50 0 JHAALO CC(C)(C)C(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000034788482 569660200 /nfs/dbraw/zinc/66/02/00/569660200.db2.gz IXQGUWSORQYOIZ-QHCPKHFHSA-N 1 2 457.615 3.942 50 0 JHAALO CC(C)(C)C(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000034788482 569660202 /nfs/dbraw/zinc/66/02/02/569660202.db2.gz IXQGUWSORQYOIZ-QHCPKHFHSA-N 1 2 457.615 3.942 50 0 JHAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccco3)[C@H](C)C2)cc1 ZINC000034829654 569663232 /nfs/dbraw/zinc/66/32/32/569663232.db2.gz KRKFZHHDUVJCKT-CJAUYULYSA-N 1 2 479.602 3.670 50 0 JHAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccco3)[C@H](C)C2)cc1 ZINC000034829654 569663233 /nfs/dbraw/zinc/66/32/33/569663233.db2.gz KRKFZHHDUVJCKT-CJAUYULYSA-N 1 2 479.602 3.670 50 0 JHAALO CC1CCN(c2nnc(C(=O)N3CC[NH+](CCOc4ccccc4)CC3)c3ccccc32)CC1 ZINC000034838025 569666634 /nfs/dbraw/zinc/66/66/34/569666634.db2.gz QVANUERTDUHSHM-UHFFFAOYSA-N 1 2 459.594 3.703 50 0 JHAALO CCCNc1cc(N2CCC[C@H](CCC(=O)N3CCN(c4ccccc4F)CC3)C2)nc[nH+]1 ZINC000065244848 569669918 /nfs/dbraw/zinc/66/99/18/569669918.db2.gz FKSNYRXYPHILJT-HXUWFJFHSA-N 1 2 454.594 3.783 50 0 JHAALO CCCNc1cc(N2CCC[C@H](CCC(=O)N3CCN(c4ccccc4F)CC3)C2)[nH+]cn1 ZINC000065244848 569669920 /nfs/dbraw/zinc/66/99/20/569669920.db2.gz FKSNYRXYPHILJT-HXUWFJFHSA-N 1 2 454.594 3.783 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000067205213 569677825 /nfs/dbraw/zinc/67/78/25/569677825.db2.gz RHCNPEKJKJUTEW-HSZRJFAPSA-N 1 2 468.985 3.642 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 ZINC000067285984 569683745 /nfs/dbraw/zinc/68/37/45/569683745.db2.gz UAMHNGDJMAYTFE-QHCPKHFHSA-N 1 2 453.489 3.925 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 ZINC000067285984 569683746 /nfs/dbraw/zinc/68/37/46/569683746.db2.gz UAMHNGDJMAYTFE-QHCPKHFHSA-N 1 2 453.489 3.925 50 0 JHAALO Cc1cc(C)c(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)c(C)c1 ZINC000035430741 569695167 /nfs/dbraw/zinc/69/51/67/569695167.db2.gz XXOOEEGFCVTYMH-UHFFFAOYSA-N 1 2 483.410 3.724 50 0 JHAALO C[C@@H](NC(=O)N1CCN(c2cccc[nH+]2)CC1)C(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000071333184 569696992 /nfs/dbraw/zinc/69/69/92/569696992.db2.gz NAIVWQBYAFHMIL-HXUWFJFHSA-N 1 2 459.550 3.519 50 0 JHAALO O=C(C[N@H+]1CCC[C@H]1Cc1ccccc1Cl)N([C@@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000084502439 569709220 /nfs/dbraw/zinc/70/92/20/569709220.db2.gz NJVOADGLFPXYGK-LEWJYISDSA-N 1 2 453.048 3.695 50 0 JHAALO O=C(C[N@@H+]1CCC[C@H]1Cc1ccccc1Cl)N([C@@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000084502439 569709221 /nfs/dbraw/zinc/70/92/21/569709221.db2.gz NJVOADGLFPXYGK-LEWJYISDSA-N 1 2 453.048 3.695 50 0 JHAALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000035833221 569713262 /nfs/dbraw/zinc/71/32/62/569713262.db2.gz MPWMPWMGOWULSQ-UHFFFAOYSA-N 1 2 470.957 3.686 50 0 JHAALO Cc1ccc(Oc2cccc(C(=O)N3CCN(c4cc(Nc5ccccn5)nc(C)[nH+]4)CC3)c2)nn1 ZINC000090607929 569721087 /nfs/dbraw/zinc/72/10/87/569721087.db2.gz ISYJEPFAEYMBHG-UHFFFAOYSA-N 1 2 482.548 3.777 50 0 JHAALO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000095346144 569722294 /nfs/dbraw/zinc/72/22/94/569722294.db2.gz XDTVKLGGNGEFCO-NDBXHCKUSA-N 1 2 470.525 3.942 50 0 JHAALO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000095346144 569722296 /nfs/dbraw/zinc/72/22/96/569722296.db2.gz XDTVKLGGNGEFCO-NDBXHCKUSA-N 1 2 470.525 3.942 50 0 JHAALO CCS(=O)(=O)N1CCN(c2nc(C(C)C)[nH+]c(C)c2Cc2c(F)cccc2Cl)CC1 ZINC000095540850 569726464 /nfs/dbraw/zinc/72/64/64/569726464.db2.gz ZUZNRGYTSCGLKQ-UHFFFAOYSA-N 1 2 454.999 3.763 50 0 JHAALO COc1ccc(CCN2C(=O)[C@@H](C(C)C)[NH2+]C23CCN(C(=O)c2ccc(C)cc2)CC3)cc1OC ZINC000036019901 569750039 /nfs/dbraw/zinc/75/00/39/569750039.db2.gz FWBPHXLJBSUCHO-RUZDIDTESA-N 1 2 479.621 3.644 50 0 JHAALO CC[C@@H](C)CN1C(=O)[C@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1cccc(Cl)c1Cl)CC2 ZINC000036024595 569750313 /nfs/dbraw/zinc/75/03/13/569750313.db2.gz KHRMMRYTMMJCFJ-BEFAXECRSA-N 1 2 476.470 3.977 50 0 JHAALO CC[C@H](C)CN1C(=O)[C@@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1cccc(Cl)c1Cl)CC2 ZINC000036024599 569750369 /nfs/dbraw/zinc/75/03/69/569750369.db2.gz KHRMMRYTMMJCFJ-HNAYVOBHSA-N 1 2 476.470 3.977 50 0 JHAALO CC[C@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(C)cc3)CC2)N(Cc2ccccc2)C1=O ZINC000036027425 569750930 /nfs/dbraw/zinc/75/09/30/569750930.db2.gz BIJVZCCVDAYJBQ-NZQKXSOJSA-N 1 2 455.624 3.523 50 0 JHAALO CC[C@H](C)CN1C(=O)[C@H](CC(C)C)[NH2+]C12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2 ZINC000036038454 569752303 /nfs/dbraw/zinc/75/23/03/569752303.db2.gz ZZZJTNREBCJNCQ-PXNSSMCTSA-N 1 2 456.052 3.713 50 0 JHAALO COc1cc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)cc(OC)c1 ZINC000036311685 569759618 /nfs/dbraw/zinc/75/96/18/569759618.db2.gz ZTSMQSABMMPKBU-DEOSSOPVSA-N 1 2 469.557 3.798 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@H]2c2ccccc2F)C1 ZINC000036341469 569764526 /nfs/dbraw/zinc/76/45/26/569764526.db2.gz YDQPQQRDSQHKLV-JPYJTQIMSA-N 1 2 455.505 3.918 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@H]2c2ccccc2F)C1 ZINC000036341469 569764527 /nfs/dbraw/zinc/76/45/27/569764527.db2.gz YDQPQQRDSQHKLV-JPYJTQIMSA-N 1 2 455.505 3.918 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)N2N=C(c3cccc(OC)c3)C[C@H]2c2ccccc2F)C1 ZINC000036341530 569764688 /nfs/dbraw/zinc/76/46/88/569764688.db2.gz LNOLGRTTWJLLHT-CYFREDJKSA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)N2N=C(c3cccc(OC)c3)C[C@H]2c2ccccc2F)C1 ZINC000036341530 569764689 /nfs/dbraw/zinc/76/46/89/569764689.db2.gz LNOLGRTTWJLLHT-CYFREDJKSA-N 1 2 467.541 3.787 50 0 JHAALO CC[NH+]1CCN(C(=O)c2ccc(Cn3c(C)c(C)s/c3=N\C(=O)c3cccc(C)c3)o2)CC1 ZINC000037428432 569789970 /nfs/dbraw/zinc/78/99/70/569789970.db2.gz DBCFJDYNFOJGJK-QPLCGJKRSA-N 1 2 466.607 3.635 50 0 JHAALO COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCCn4cc[nH+]c4)cc3N2)cc1OC ZINC000101297062 569790049 /nfs/dbraw/zinc/79/00/49/569790049.db2.gz DMRAFMLFNLCGNI-KXBFYZLASA-N 1 2 478.475 3.577 50 0 JHAALO O=c1occ(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c([O-])c1C[N@@H+]1CCO[C@H](c2ccccc2)C1 ZINC000101407674 569796917 /nfs/dbraw/zinc/79/69/17/569796917.db2.gz UIPFSFIFUSFCFF-VWLOTQADSA-N 1 2 496.007 3.895 50 0 JHAALO O=c1occ(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c([O-])c1C[N@H+]1CCO[C@H](c2ccccc2)C1 ZINC000101407674 569796918 /nfs/dbraw/zinc/79/69/18/569796918.db2.gz UIPFSFIFUSFCFF-VWLOTQADSA-N 1 2 496.007 3.895 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)C[C@H]([NH+]2CCC(C(=O)Nc3ccccc3)CC2)C1=O ZINC000101490896 569799894 /nfs/dbraw/zinc/79/98/94/569799894.db2.gz BOPKCJZOTUIJOG-FQEVSTJZSA-N 1 2 455.942 3.640 50 0 JHAALO Cc1sc2ncn(CCC(=O)N[C@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)c(=O)c2c1C ZINC000040040071 569814587 /nfs/dbraw/zinc/81/45/87/569814587.db2.gz RHVRVNHFRIVJDP-IBGZPJMESA-N 1 2 455.971 3.758 50 0 JHAALO Cn1c2ccc(Br)cc2c(Cl)c1C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000040089936 569815983 /nfs/dbraw/zinc/81/59/83/569815983.db2.gz ZLPRKIUMFDXNSA-UHFFFAOYSA-N 1 2 463.763 3.756 50 0 JHAALO Cc1noc(C)c1COc1ccccc1C(=O)NCc1ccc(N2CCCC[C@H]2CCO)[nH+]c1 ZINC000040150254 569819469 /nfs/dbraw/zinc/81/94/69/569819469.db2.gz YGXCAMCOBPCHQU-NRFANRHFSA-N 1 2 464.566 3.937 50 0 JHAALO CC(C)CN(CCC(=O)NCC[NH+]1CCOCC1)c1nc(-c2ccccc2)nc2ccccc21 ZINC000040355056 569823896 /nfs/dbraw/zinc/82/38/96/569823896.db2.gz AIDZPYGNERLAKZ-UHFFFAOYSA-N 1 2 461.610 3.598 50 0 JHAALO CC[N@H+](CCCNS(=O)(=O)c1cc2c(cc1Br)CCN2C(C)=O)c1cccc(C)c1 ZINC000040450182 569828177 /nfs/dbraw/zinc/82/81/77/569828177.db2.gz NRYNXWRFGIDKBC-UHFFFAOYSA-N 1 2 494.455 3.861 50 0 JHAALO CC[N@@H+](CCCNS(=O)(=O)c1cc2c(cc1Br)CCN2C(C)=O)c1cccc(C)c1 ZINC000040450182 569828179 /nfs/dbraw/zinc/82/81/79/569828179.db2.gz NRYNXWRFGIDKBC-UHFFFAOYSA-N 1 2 494.455 3.861 50 0 JHAALO CC[C@H](C)/[NH+]=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O ZINC000049586715 569849074 /nfs/dbraw/zinc/84/90/74/569849074.db2.gz QNYUQNVSWRKKLS-LYOXDBPRSA-N 1 2 459.627 3.569 50 0 biogenic JHAALO C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000108891703 569859779 /nfs/dbraw/zinc/85/97/79/569859779.db2.gz MOLHHJSGTWTZGX-RTBURBONSA-N 1 2 452.580 3.926 50 0 JHAALO O=C1Nc2c(cccc2Cl)[C@@]12[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000138114236 569865694 /nfs/dbraw/zinc/86/56/94/569865694.db2.gz XHDWXUHYPICKIX-QNFHRHJVSA-N 1 2 486.753 3.534 50 0 JHAALO O=C1Nc2c(cccc2Cl)[C@@]12[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000138114236 569865695 /nfs/dbraw/zinc/86/56/95/569865695.db2.gz XHDWXUHYPICKIX-QNFHRHJVSA-N 1 2 486.753 3.534 50 0 JHAALO C[C@@H]1CN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(c4cccc[nH+]4)C[C@@H]23)C[C@H](C)O1 ZINC000169679864 569869909 /nfs/dbraw/zinc/86/99/09/569869909.db2.gz YSRJJJNVGXXQNL-FIBVWIARSA-N 1 2 474.527 3.604 50 0 JHAALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)CC(C)C)[C@@H](C)C2)cc1 ZINC000169680082 569870210 /nfs/dbraw/zinc/87/02/10/569870210.db2.gz AWRKSFJAPSTMIC-AFMDSPMNSA-N 1 2 469.651 3.810 50 0 JHAALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)CC(C)C)[C@@H](C)C2)cc1 ZINC000169680082 569870211 /nfs/dbraw/zinc/87/02/11/569870211.db2.gz AWRKSFJAPSTMIC-AFMDSPMNSA-N 1 2 469.651 3.810 50 0 JHAALO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000245240491 570058146 /nfs/dbraw/zinc/05/81/46/570058146.db2.gz XDTVKLGGNGEFCO-NGSHPTGOSA-N 1 2 470.525 3.942 50 0 JHAALO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000245240491 570058147 /nfs/dbraw/zinc/05/81/47/570058147.db2.gz XDTVKLGGNGEFCO-NGSHPTGOSA-N 1 2 470.525 3.942 50 0 JHAALO COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c3C)ncc1CC2 ZINC000299786341 570176814 /nfs/dbraw/zinc/17/68/14/570176814.db2.gz SSFCUMWZYRHXQF-UHFFFAOYSA-N 1 2 494.599 3.703 50 0 JHAALO CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1Cl ZINC000003254833 194252948 /nfs/dbraw/zinc/25/29/48/194252948.db2.gz UWCCXEJVBLEYJY-UHFFFAOYSA-N 1 2 470.982 3.523 50 0 JHAALO CCn1c(C[N@H+](CC)C[C@@H]2COc3ccccc3O2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000012629139 195061503 /nfs/dbraw/zinc/06/15/03/195061503.db2.gz AVXOTMHNSSNYKT-HXUWFJFHSA-N 1 2 498.649 3.893 50 0 JHAALO CCn1c(C[N@@H+](CC)C[C@@H]2COc3ccccc3O2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000012629139 195061505 /nfs/dbraw/zinc/06/15/05/195061505.db2.gz AVXOTMHNSSNYKT-HXUWFJFHSA-N 1 2 498.649 3.893 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@@H](c1[nH+]ccn1C)c1ccccc1F ZINC000012774851 195120147 /nfs/dbraw/zinc/12/01/47/195120147.db2.gz WUGFDAIOBRKLEA-JOCHJYFZSA-N 1 2 470.570 3.562 50 0 JHAALO CC[NH+]1CCN(C(=O)c2nn(-c3ccccc3Cl)c3c2Cc2cc(OC)c(OC)cc2-3)CC1 ZINC000020714725 195205914 /nfs/dbraw/zinc/20/59/14/195205914.db2.gz AZTUTWAJOZESHV-UHFFFAOYSA-N 1 2 466.969 3.892 50 0 JHAALO CCCN1CC[NH+]([C@H]2CCc3c(sc4ncn(CCc5cccc(OC)c5)c(=O)c43)C2)CC1 ZINC000020999100 195265477 /nfs/dbraw/zinc/26/54/77/195265477.db2.gz XTCXZSZVCAGFKD-FQEVSTJZSA-N 1 2 466.651 3.594 50 0 JHAALO Cn1c2cn(-c3ccc([NH+](C)C)cc3)c(-c3cccc(Br)c3)c2c(=O)n(C)c1=O ZINC000021150078 195282154 /nfs/dbraw/zinc/28/21/54/195282154.db2.gz XVKKNEXFEICNHH-UHFFFAOYSA-N 1 2 453.340 3.523 50 0 JHAALO O=C(COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NCC(F)(F)F ZINC000058140351 195366658 /nfs/dbraw/zinc/36/66/58/195366658.db2.gz LUWXWKULSXHDKZ-JOCHJYFZSA-N 1 2 469.935 3.742 50 0 JHAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@@H+]1CCC[C@@H]1c1cc(OC)ccc1OC ZINC000058176609 195371643 /nfs/dbraw/zinc/37/16/43/195371643.db2.gz JMQRTIKUMOOBKY-OAQYLSRUSA-N 1 2 472.611 3.838 50 0 JHAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@H+]1CCC[C@@H]1c1cc(OC)ccc1OC ZINC000058176609 195371645 /nfs/dbraw/zinc/37/16/45/195371645.db2.gz JMQRTIKUMOOBKY-OAQYLSRUSA-N 1 2 472.611 3.838 50 0 JHAALO CC[NH+]1CCN(C(=O)[C@H](C)SC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)CC1 ZINC000096506618 130112273 /nfs/dbraw/zinc/11/22/73/130112273.db2.gz NPOFNYNKWGNWHL-VJWQYWRGSA-N 1 2 466.582 3.855 50 0 JHAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(Cc2nc(=O)c3c(-c4ccccc4Cl)csc3[nH]2)CC1 ZINC000022805097 518726632 /nfs/dbraw/zinc/72/66/32/518726632.db2.gz JFXDEASDDKUGBY-UHFFFAOYSA-N 1 2 488.057 3.727 50 0 JHAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(Cc2nc(=O)c3c(-c4ccccc4Cl)csc3[nH]2)CC1 ZINC000022805097 518726638 /nfs/dbraw/zinc/72/66/38/518726638.db2.gz JFXDEASDDKUGBY-UHFFFAOYSA-N 1 2 488.057 3.727 50 0 JHAALO CC(C)(C)[C@@H]1CCc2c(sc3nc(CCC(=O)N4CCN(c5cccc[nH+]5)CC4)[nH]c(=O)c32)C1 ZINC000021882616 518945060 /nfs/dbraw/zinc/94/50/60/518945060.db2.gz GVDLEIMBRJXZRM-QGZVFWFLSA-N 1 2 479.650 3.812 50 0 JHAALO CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2cccc(-c4ccco4)c2)CCO3)CC1 ZINC000014880708 519589290 /nfs/dbraw/zinc/58/92/90/519589290.db2.gz LFIRWNXMBHKZRM-UHFFFAOYSA-N 1 2 459.546 3.646 50 0 JHAALO CC(C)CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000036254578 519660985 /nfs/dbraw/zinc/66/09/85/519660985.db2.gz HLVKFYFPYYHMOO-NRFANRHFSA-N 1 2 464.448 3.928 50 0 JHAALO CC(C)CCNc1cc(C(=O)NCCn2cc[nH+]c2)cc(S(=O)(=O)Nc2ccccc2)c1 ZINC000014753448 519664204 /nfs/dbraw/zinc/66/42/04/519664204.db2.gz FPNCCTXCODZXJP-UHFFFAOYSA-N 1 2 455.584 3.572 50 0 JHAALO CCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(N(C)C)cc(CC)[nH+]3)cc2)CC1 ZINC000036028389 520571891 /nfs/dbraw/zinc/57/18/91/520571891.db2.gz RJNLIBCJUBWGGA-UHFFFAOYSA-N 1 2 456.612 3.813 50 0 JHAALO CCCCOCCOCC(=O)N1CC[NH+](Cc2ccc(-c3noc(C4CCCC4)n3)cc2)CC1 ZINC000022644454 520785073 /nfs/dbraw/zinc/78/50/73/520785073.db2.gz XMRBUUMPJLUSFA-UHFFFAOYSA-N 1 2 470.614 3.872 50 0 JHAALO CCCCc1nc(C[NH+]2CCC([C@]3(CC)NC(=O)N(CCc4ccc(OC)cc4)C3=O)CC2)c[nH]1 ZINC000012246297 521294798 /nfs/dbraw/zinc/29/47/98/521294798.db2.gz MUPVSPOCCUTOKK-MHZLTWQESA-N 1 2 481.641 3.916 50 0 JHAALO CCCCc1ncc(C[NH+]2CCC([C@]3(CC)NC(=O)N(CCc4ccc(OC)cc4)C3=O)CC2)[nH]1 ZINC000012246297 521294816 /nfs/dbraw/zinc/29/48/16/521294816.db2.gz MUPVSPOCCUTOKK-MHZLTWQESA-N 1 2 481.641 3.916 50 0 JHAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4ccccc4Cl)CC3)c2c1 ZINC000020177552 521309906 /nfs/dbraw/zinc/30/99/06/521309906.db2.gz XMXADPZYCMKQDE-UHFFFAOYSA-N 1 2 455.942 3.601 50 0 JHAALO CC[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)n1Cc1ccccc1)[NH+](C)C ZINC000002725864 522979064 /nfs/dbraw/zinc/97/90/64/522979064.db2.gz LPJYGZYIRLPAEQ-QGZVFWFLSA-N 1 2 498.678 3.719 50 0 JHAALO COc1ccc(-c2nc(C)c(C(=O)N3CC[NH+](CCOc4ccccc4)CC3)s2)cc1OC ZINC000016064861 523192695 /nfs/dbraw/zinc/19/26/95/523192695.db2.gz RUMCWRYKARWZCG-UHFFFAOYSA-N 1 2 467.591 3.973 50 0 JHAALO COc1ccc(C(=O)OCC[NH+]2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC ZINC000012371211 523769637 /nfs/dbraw/zinc/76/96/37/523769637.db2.gz MBTHHQXINZBKQQ-UHFFFAOYSA-N 1 2 473.879 3.750 50 0 JHAALO CCc1cc2c(ncnc2N2CCC[C@H](C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)C2)s1 ZINC000033078386 523850490 /nfs/dbraw/zinc/85/04/90/523850490.db2.gz RGLOFYOSCIYFEK-IBGZPJMESA-N 1 2 496.656 3.548 50 0 JHAALO CC[C@H](C)CN1C(=O)[C@H]([C@@H](C)CC)[NH2+]C12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2 ZINC000036028191 523878922 /nfs/dbraw/zinc/87/89/22/523878922.db2.gz DXRKXKWJPBLNQY-ZWOKBUDYSA-N 1 2 456.052 3.713 50 0 JHAALO CC[C@H](C)CN1C(=O)[C@@H]([C@@H](C)CC)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2 ZINC000036028169 523879241 /nfs/dbraw/zinc/87/92/41/523879241.db2.gz UNXMLIPKWHVGRA-ABSDTBQOSA-N 1 2 456.052 3.713 50 0 JHAALO C[NH+]1CCN(C(=O)c2coc(CN(Cc3ccc4c(c3)OCO4)Cc3ccccc3Cl)n2)CC1 ZINC000036065767 523884595 /nfs/dbraw/zinc/88/45/95/523884595.db2.gz UATGUHCXYCKOER-UHFFFAOYSA-N 1 2 482.968 3.647 50 0 JHAALO COc1ccc(CC(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016953621 523901296 /nfs/dbraw/zinc/90/12/96/523901296.db2.gz XXVRKLWOCHZTRL-VWLOTQADSA-N 1 2 491.563 3.785 50 0 JHAALO CCc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc4c(c2)OCO4)CC3)cc1 ZINC000021810263 523973842 /nfs/dbraw/zinc/97/38/42/523973842.db2.gz OTFJEHCTFTYCEF-UHFFFAOYSA-N 1 2 478.574 3.762 50 0 JHAALO CCc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc4c(c2)OCO4)CC3)cc1 ZINC000021810263 523973845 /nfs/dbraw/zinc/97/38/45/523973845.db2.gz OTFJEHCTFTYCEF-UHFFFAOYSA-N 1 2 478.574 3.762 50 0 JHAALO COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1OC ZINC000020308870 524135844 /nfs/dbraw/zinc/13/58/44/524135844.db2.gz ZIKZBCAEEKEBQQ-JOCHJYFZSA-N 1 2 498.963 3.731 50 0 JHAALO Cc1cccc(CN(CC[NH+]2CCOCC2)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)c1 ZINC000036082845 524382842 /nfs/dbraw/zinc/38/28/42/524382842.db2.gz JJNUQEKCOYIQDX-QFIPXVFZSA-N 1 2 462.594 3.808 50 0 JHAALO C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)[nH+]c3n4CCCCC3)c2)C[C@H](C)O1 ZINC000014910451 524661439 /nfs/dbraw/zinc/66/14/39/524661439.db2.gz NKMUOERMSHXTKF-ROUUACIJSA-N 1 2 482.606 3.813 50 0 JHAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCc3ccc(F)cc3)cc12 ZINC000020136000 525085611 /nfs/dbraw/zinc/08/56/11/525085611.db2.gz RTBCLHPMXSKBEE-UHFFFAOYSA-N 1 2 450.514 3.554 50 0 JHAALO Cc1cc(O)c([C@@H](c2cccc(F)c2)[NH+]2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccn1 ZINC000022697992 525326194 /nfs/dbraw/zinc/32/61/94/525326194.db2.gz UAYPGSYUSOTNKH-HHHXNRCGSA-N 1 2 485.563 3.751 50 0 JHAALO Cc1ccc(Sc2nccnc2N2CCC[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000033288463 525675177 /nfs/dbraw/zinc/67/51/77/525675177.db2.gz KARICRPQTUFTLI-NRFANRHFSA-N 1 2 474.634 3.896 50 0 JHAALO Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccccc1F)N(CCC[NH+]1CCOCC1)C3=O ZINC000016741918 525692827 /nfs/dbraw/zinc/69/28/27/525692827.db2.gz FYEHJFQETVSGJD-QHCPKHFHSA-N 1 2 450.510 3.816 50 0 JHAALO C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)[NH+]1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000022807763 526021669 /nfs/dbraw/zinc/02/16/69/526021669.db2.gz FXGJXXFRBDGHCD-ZFGQVMFLSA-N 1 2 484.044 3.981 50 0 JHAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@@H]1CCCN(C(=O)Cc2c[nH]c3ccccc23)C1 ZINC000014986552 526100985 /nfs/dbraw/zinc/10/09/85/526100985.db2.gz NYPCANHKCAOOIS-HXUWFJFHSA-N 1 2 479.650 3.639 50 0 JHAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033581452 526146275 /nfs/dbraw/zinc/14/62/75/526146275.db2.gz HWYVBKPGFSJFKO-JXOZOUPFSA-N 1 2 496.677 3.519 50 0 JHAALO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CC[NH+](C/C=C/c5ccccc5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000020412451 526238459 /nfs/dbraw/zinc/23/84/59/526238459.db2.gz OENXBRAOGMLWJQ-BPSQKUDCSA-N 1 2 450.623 3.602 50 0 biogenic JHAALO O=C(C1CCN(c2nc3ccccc3o2)CC1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000014017445 526308222 /nfs/dbraw/zinc/30/82/22/526308222.db2.gz OGVPRSWRMSISPD-UHFFFAOYSA-N 1 2 468.985 3.921 50 0 JHAALO O=C(NCCn1cc[nH+]c1)c1cc(NC[C@@H]2CC=CCC2)cc(S(=O)(=O)Nc2ccccc2)c1 ZINC000014753727 526474223 /nfs/dbraw/zinc/47/42/23/526474223.db2.gz HBEMOLIYYPFAKX-HXUWFJFHSA-N 1 2 479.606 3.882 50 0 JHAALO O=C(c1ccc2cc[nH+]c(N3CCN(c4ccccc4)CC3)c2c1)N1CCC2(CC1)OCCO2 ZINC000065002488 526735609 /nfs/dbraw/zinc/73/56/09/526735609.db2.gz ZFKLYJBOIGXQOL-UHFFFAOYSA-N 1 2 458.562 3.541 50 0 biogenic JHAALO Cc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000033173749 526861563 /nfs/dbraw/zinc/86/15/63/526861563.db2.gz CPTLUUMEQSGQTK-UHFFFAOYSA-N 1 2 458.487 3.636 50 0 JHAALO O=C(c1cnc2n(c1=O)CCS2)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023153925 526878170 /nfs/dbraw/zinc/87/81/70/526878170.db2.gz LKIMMKLBJNAGPQ-OAQYLSRUSA-N 1 2 466.994 3.550 50 0 JHAALO Cc1sc2[nH]c(CN3CCC[N@H+](CC(=O)NC(C)(C)C)CC3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000022788025 526890455 /nfs/dbraw/zinc/89/04/55/526890455.db2.gz PJHNZEHSDOSHTC-UHFFFAOYSA-N 1 2 481.666 3.691 50 0 JHAALO Cc1sc2[nH]c(CN3CCC[N@@H+](CC(=O)NC(C)(C)C)CC3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000022788025 526890462 /nfs/dbraw/zinc/89/04/62/526890462.db2.gz PJHNZEHSDOSHTC-UHFFFAOYSA-N 1 2 481.666 3.691 50 0 JHAALO O=C(Cn1cc(C(=O)C(=O)N2CC[NH+](Cc3ccccc3)CC2)c2ccccc21)N1CCCCCC1 ZINC000022628403 527365437 /nfs/dbraw/zinc/36/54/37/527365437.db2.gz HKIRKSVAEYCMJL-UHFFFAOYSA-N 1 2 486.616 3.571 50 0 JHAALO Cc1cc(Br)ccc1NC(=O)C[N@@H+](C)[C@@H](C)C(=O)N(C)Cc1cccc(F)c1 ZINC000008749907 554652045 /nfs/dbraw/zinc/65/20/45/554652045.db2.gz CIFLTJRAZJINIU-HNNXBMFYSA-N 1 2 450.352 3.814 50 0 JHAALO Cc1cc(Br)ccc1NC(=O)C[N@H+](C)[C@@H](C)C(=O)N(C)Cc1cccc(F)c1 ZINC000008749907 554652047 /nfs/dbraw/zinc/65/20/47/554652047.db2.gz CIFLTJRAZJINIU-HNNXBMFYSA-N 1 2 450.352 3.814 50 0 JHAALO COc1ccc(-n2c(SCC(=O)NC(=O)c3cccs3)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000008899311 554790226 /nfs/dbraw/zinc/79/02/26/554790226.db2.gz OHLMDPGAAMZDDE-INIZCTEOSA-N 1 2 485.635 3.933 50 0 JHAALO Cn1cccc1[C@H]1CCC[N@@H+]1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000008987616 554850160 /nfs/dbraw/zinc/85/01/60/554850160.db2.gz RFLIGZUQWMPVKS-OAQYLSRUSA-N 1 2 465.019 3.629 50 0 JHAALO Cn1cccc1[C@H]1CCC[N@H+]1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000008987616 554850162 /nfs/dbraw/zinc/85/01/62/554850162.db2.gz RFLIGZUQWMPVKS-OAQYLSRUSA-N 1 2 465.019 3.629 50 0 JHAALO CC[N@H+](CCCNS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(=O)C1CC1)c1cccc(C)c1 ZINC000009117063 554905635 /nfs/dbraw/zinc/90/56/35/554905635.db2.gz XBEYFDASYGVAJK-IBGZPJMESA-N 1 2 455.624 3.878 50 0 JHAALO CC[N@@H+](CCCNS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(=O)C1CC1)c1cccc(C)c1 ZINC000009117063 554905637 /nfs/dbraw/zinc/90/56/37/554905637.db2.gz XBEYFDASYGVAJK-IBGZPJMESA-N 1 2 455.624 3.878 50 0 JHAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)N1CCC(c2ccccc2)=N1 ZINC000009173117 554954748 /nfs/dbraw/zinc/95/47/48/554954748.db2.gz GQBKWXKVTDABRE-UHFFFAOYSA-N 1 2 460.607 3.651 50 0 JHAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 ZINC000009209285 554978041 /nfs/dbraw/zinc/97/80/41/554978041.db2.gz JHHAZMMNKSCLOZ-UHFFFAOYSA-N 1 2 483.569 3.894 50 0 JHAALO CC[C@H](c1nnc(SCc2cccc(S(=O)(=O)N(C)C)c2)n1Cc1ccccc1)[NH+](C)C ZINC000009217492 554985981 /nfs/dbraw/zinc/98/59/81/554985981.db2.gz IJHJJJDDWGOUBJ-OAQYLSRUSA-N 1 2 473.668 3.882 50 0 JHAALO Cn1c2nc(C[NH+]3CCC(Cc4ccccc4)CC3)n(CCCc3ccccc3)c2c(=O)n(C)c1=O ZINC000009293017 555068090 /nfs/dbraw/zinc/06/80/90/555068090.db2.gz DDGKVZSUSINQQJ-UHFFFAOYSA-N 1 2 485.632 3.521 50 0 JHAALO C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009337948 555105782 /nfs/dbraw/zinc/10/57/82/555105782.db2.gz MJDFAGVPOBXDIB-CLYVBNDRSA-N 1 2 467.529 3.670 50 0 JHAALO Cc1[nH+]c2cc(NC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)ccc2n1-c1ccccc1 ZINC000009349004 555115321 /nfs/dbraw/zinc/11/53/21/555115321.db2.gz WVSGDPFLWGQQIC-SANMLTNESA-N 1 2 453.502 3.740 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@H+](C)Cc1ccccc1N1CCCC1 ZINC000009466846 555243390 /nfs/dbraw/zinc/24/33/90/555243390.db2.gz XZIMZBWYMXIRSD-UHFFFAOYSA-N 1 2 455.628 3.539 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@@H+](C)Cc1ccccc1N1CCCC1 ZINC000009466846 555243392 /nfs/dbraw/zinc/24/33/92/555243392.db2.gz XZIMZBWYMXIRSD-UHFFFAOYSA-N 1 2 455.628 3.539 50 0 JHAALO Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)Cc2ccco2)cc1 ZINC000009468654 555248968 /nfs/dbraw/zinc/24/89/68/555248968.db2.gz GXEOQPRJVKJFSF-HXUWFJFHSA-N 1 2 478.574 3.842 50 0 JHAALO CCCCNc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009491872 555270631 /nfs/dbraw/zinc/27/06/31/555270631.db2.gz FQBYXZRUPLVSBB-UHFFFAOYSA-N 1 2 455.584 3.672 50 0 JHAALO COc1ccc(C(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1S(=O)(=O)NC1CCCC1 ZINC000009516201 555307843 /nfs/dbraw/zinc/30/78/43/555307843.db2.gz MNCKWBRQLMTKBS-QGZVFWFLSA-N 1 2 468.579 3.593 50 0 JHAALO CCOC(=O)c1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(F)cc2)cc1 ZINC000009517647 555310511 /nfs/dbraw/zinc/31/05/11/555310511.db2.gz FUCATKQLTZYNAQ-UHFFFAOYSA-N 1 2 451.483 3.862 50 0 JHAALO O=C(C[NH+]1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 ZINC000009531530 555326400 /nfs/dbraw/zinc/32/64/00/555326400.db2.gz OQRJSRJKHZTFOL-UHFFFAOYSA-N 1 2 462.594 3.992 50 0 JHAALO Cc1oc2cc(OCC(=O)N3CCN(c4cccc[nH+]4)CC3)ccc2c(=O)c1-c1ccccc1 ZINC000009547780 555344176 /nfs/dbraw/zinc/34/41/76/555344176.db2.gz CJGKZORENMDIAZ-UHFFFAOYSA-N 1 2 455.514 3.891 50 0 biogenic JHAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1 ZINC000009637927 555345864 /nfs/dbraw/zinc/34/58/64/555345864.db2.gz UDKFIIKUNKYLQQ-XMMPIXPASA-N 1 2 472.570 3.691 50 0 JHAALO COCCNC(=O)c1c2c(sc1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc3c(c1)OCCO3)CCCC2 ZINC000013164887 555367120 /nfs/dbraw/zinc/36/71/20/555367120.db2.gz SUPBGQSYGHHCKB-LJQANCHMSA-N 1 2 499.633 3.550 50 0 JHAALO COCCNC(=O)c1c2c(sc1NC(=O)C[N@H+]1CCC[C@@H]1c1ccc3c(c1)OCCO3)CCCC2 ZINC000013164887 555367122 /nfs/dbraw/zinc/36/71/22/555367122.db2.gz SUPBGQSYGHHCKB-LJQANCHMSA-N 1 2 499.633 3.550 50 0 JHAALO CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)cc2)cc1 ZINC000009672364 555394485 /nfs/dbraw/zinc/39/44/85/555394485.db2.gz UEFZPEJVBNVLBO-HSZRJFAPSA-N 1 2 481.574 3.850 50 0 JHAALO COc1ccc2nc(N(CC[NH+](C)C)C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000009707931 555431773 /nfs/dbraw/zinc/43/17/73/555431773.db2.gz JSCRGBWPYBIVRY-UHFFFAOYSA-N 1 2 482.027 3.717 50 0 JHAALO Cc1occc1-c1nnc(SCC(=O)N2CCN(c3cccc[nH+]3)CC2)n1-c1ccccc1 ZINC000009716579 555450026 /nfs/dbraw/zinc/45/00/26/555450026.db2.gz VLUAHGINENQILE-UHFFFAOYSA-N 1 2 460.563 3.672 50 0 JHAALO COC(=O)c1sccc1S(=O)(=O)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000019835219 555506826 /nfs/dbraw/zinc/50/68/26/555506826.db2.gz PWFYTTNDVAEODI-UHFFFAOYSA-N 1 2 454.573 3.611 50 0 JHAALO COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000019882118 555527326 /nfs/dbraw/zinc/52/73/26/555527326.db2.gz MNOYZCPFFYKJPT-HSZRJFAPSA-N 1 2 498.963 3.731 50 0 JHAALO O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccccc2)N1CCC[NH+]1CCOCC1 ZINC000019882257 555527388 /nfs/dbraw/zinc/52/73/88/555527388.db2.gz AMOJYTSMDYBUGJ-OAQYLSRUSA-N 1 2 483.362 3.823 50 0 JHAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@@H](c2ccc(F)cc2)C[N@@H+]1C ZINC000013626393 555539609 /nfs/dbraw/zinc/53/96/09/555539609.db2.gz CZSNLUMFYPBMKZ-BNAYCWRJSA-N 1 2 474.488 3.939 50 0 JHAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@@H](c2ccc(F)cc2)C[N@H+]1C ZINC000013626393 555539612 /nfs/dbraw/zinc/53/96/12/555539612.db2.gz CZSNLUMFYPBMKZ-BNAYCWRJSA-N 1 2 474.488 3.939 50 0 JHAALO COc1cc(OC)c2c(C)c(CC(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c(=O)oc2c1 ZINC000013629428 555540854 /nfs/dbraw/zinc/54/08/54/555540854.db2.gz PUMPODHAWYEZPL-JXMROGBWSA-N 1 2 462.546 3.519 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCCc2ccccc2OC)cn3C2CC2)CC1 ZINC000013686991 555580575 /nfs/dbraw/zinc/58/05/75/555580575.db2.gz JHVGGYZWBMSXHL-UHFFFAOYSA-N 1 2 492.595 3.599 50 0 JHAALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1 ZINC000020081593 555630293 /nfs/dbraw/zinc/63/02/93/555630293.db2.gz JMUXDHLVENSDTH-HXUWFJFHSA-N 1 2 484.021 3.815 50 0 JHAALO CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CC[NH+](C/C=C/c4ccccc4)CC3)C2=O)cc1 ZINC000020129926 555655846 /nfs/dbraw/zinc/65/58/46/555655846.db2.gz FREILWSEABWCLG-CZNRWDAFSA-N 1 2 475.589 3.606 50 0 biogenic JHAALO O=C([C@H]1CC12CCN(C(=O)[C@H]1CC(=O)c3ccccc31)CC2)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020149164 555665090 /nfs/dbraw/zinc/66/50/90/555665090.db2.gz KTTZMLDFGDDCMO-ZBEQTRLWSA-N 1 2 497.639 3.843 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N3CCc4sccc4[C@H]3c3cccs3)c2)CC1 ZINC000014067711 555676560 /nfs/dbraw/zinc/67/65/60/555676560.db2.gz ZDKWDPCEQQVOKO-QFIPXVFZSA-N 1 2 487.672 3.534 50 0 JHAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4cccc(Cl)c4)CC3)c2c1 ZINC000020177534 555683063 /nfs/dbraw/zinc/68/30/63/555683063.db2.gz YEWBXJQFEPNPFQ-UHFFFAOYSA-N 1 2 455.942 3.601 50 0 JHAALO O=C(NC[C@H]1Cc2cc(Cl)cc(-c3ccncc3)c2O1)C1([NH+]2CCOCC2)CCCCC1 ZINC000020207931 555699600 /nfs/dbraw/zinc/69/96/00/555699600.db2.gz CHVKKYAYMBMPQF-OAQYLSRUSA-N 1 2 455.986 3.857 50 0 JHAALO CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020219651 555715170 /nfs/dbraw/zinc/71/51/70/555715170.db2.gz ZPGUMXAKWVQDND-XMMPIXPASA-N 1 2 462.546 3.849 50 0 JHAALO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000014167779 555720033 /nfs/dbraw/zinc/72/00/33/555720033.db2.gz YVNQEXNNLDYPDJ-GOSISDBHSA-N 1 2 475.618 3.982 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)c3ccc(-n4c(C)nc5ccccc5c4=O)cc3)CC2)cc1OC ZINC000014231420 555737523 /nfs/dbraw/zinc/73/75/23/555737523.db2.gz QUKNWUPDLAJIJX-UHFFFAOYSA-N 1 2 498.583 3.669 50 0 JHAALO CCN1c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2[S@@](=O)c2ccccc2C1=O ZINC000020242851 555739658 /nfs/dbraw/zinc/73/96/58/555739658.db2.gz RQJCVGOSLYVUTL-UUWRZZSWSA-N 1 2 473.598 3.791 50 0 JHAALO COc1cc(C)c(C[NH+]2CCN(C(=O)CN(C)Cc3ccccc3Br)CC2)cc1OC ZINC000014247209 555750890 /nfs/dbraw/zinc/75/08/90/555750890.db2.gz WUWYIDXIDHJHEB-UHFFFAOYSA-N 1 2 490.442 3.551 50 0 JHAALO Cc1c(C(N)=O)sc(NC(=O)C[NH+]2CCC(Cc3ccccc3)CC2)c1C(=O)OC(C)C ZINC000020294920 555763199 /nfs/dbraw/zinc/76/31/99/555763199.db2.gz BTDLVRCGAAEJLQ-UHFFFAOYSA-N 1 2 457.596 3.614 50 0 JHAALO CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000020308628 555764980 /nfs/dbraw/zinc/76/49/80/555764980.db2.gz NWPHXUUBXAGKRK-RUZDIDTESA-N 1 2 492.572 3.776 50 0 JHAALO Cc1cc(OCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(C)cc1Br ZINC000020344593 555778743 /nfs/dbraw/zinc/77/87/43/555778743.db2.gz CLUAUICPDHHWFF-UHFFFAOYSA-N 1 2 461.356 3.518 50 0 JHAALO CSc1ccc2cc(C[N@H+](C)Cc3nnc(C)o3)c(=O)n(C[C@H]3COc4ccccc4O3)c2c1 ZINC000011963172 555870346 /nfs/dbraw/zinc/87/03/46/555870346.db2.gz LOMMNFMKJIJTKY-IBGZPJMESA-N 1 2 478.574 3.887 50 0 JHAALO CSc1ccc2cc(C[N@@H+](C)Cc3nnc(C)o3)c(=O)n(C[C@H]3COc4ccccc4O3)c2c1 ZINC000011963172 555870349 /nfs/dbraw/zinc/87/03/49/555870349.db2.gz LOMMNFMKJIJTKY-IBGZPJMESA-N 1 2 478.574 3.887 50 0 JHAALO CCC[N@H+](CC(=O)NC(=O)Nc1ccc2c(c1)OCO2)CC(=O)Nc1ccc(Cl)cc1Cl ZINC000015143997 555880703 /nfs/dbraw/zinc/88/07/03/555880703.db2.gz FUCPRUJCDANBEL-UHFFFAOYSA-N 1 2 481.336 3.721 50 0 JHAALO CCC[N@@H+](CC(=O)NC(=O)Nc1ccc2c(c1)OCO2)CC(=O)Nc1ccc(Cl)cc1Cl ZINC000015143997 555880707 /nfs/dbraw/zinc/88/07/07/555880707.db2.gz FUCPRUJCDANBEL-UHFFFAOYSA-N 1 2 481.336 3.721 50 0 JHAALO Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000015496799 555911379 /nfs/dbraw/zinc/91/13/79/555911379.db2.gz CPAWXMWGKBIMJP-VWLOTQADSA-N 1 2 457.578 3.622 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCNC(=O)CCC(=O)c1cccs1)c1ccc(Cl)cc1 ZINC000015525581 555913456 /nfs/dbraw/zinc/91/34/56/555913456.db2.gz IICWJFSWMGGCHG-NRFANRHFSA-N 1 2 458.971 3.510 50 0 JHAALO C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C(=O)N1CC[NH+](C)CC1 ZINC000012138028 555915575 /nfs/dbraw/zinc/91/55/75/555915575.db2.gz GQAMTRQEMOKANY-CQSZACIVSA-N 1 2 480.790 3.896 50 0 JHAALO O=C(c1cccs1)N1CCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000022309576 555919795 /nfs/dbraw/zinc/91/97/95/555919795.db2.gz MPHWHDOVNRNKJJ-SFHVURJKSA-N 1 2 451.514 3.716 50 0 JHAALO O=C(COC(=O)c1ccc(C[NH+]2CCOCC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000022358743 555925664 /nfs/dbraw/zinc/92/56/64/555925664.db2.gz RZOPGSUOUCAQOQ-UHFFFAOYSA-N 1 2 456.848 3.987 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@@H+]([C@@H](c2ccc(OCC)c(OC)c2)C2Sc3nc(C)nn3C2=O)C1 ZINC000022626219 555940377 /nfs/dbraw/zinc/94/03/77/555940377.db2.gz YEEAFOJBHJZCJG-APWZRJJASA-N 1 2 474.583 3.577 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@H+]([C@@H](c2ccc(OCC)c(OC)c2)C2Sc3nc(C)nn3C2=O)C1 ZINC000022626219 555940381 /nfs/dbraw/zinc/94/03/81/555940381.db2.gz YEEAFOJBHJZCJG-APWZRJJASA-N 1 2 474.583 3.577 50 0 JHAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(OC)c(OC)c1)N1CC[NH+](Cc3ccccc3)CC1)S2 ZINC000022854745 555961563 /nfs/dbraw/zinc/96/15/63/555961563.db2.gz LZBCTJQBYNBQOP-HSZRJFAPSA-N 1 2 493.633 3.983 50 0 JHAALO COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CC[NH+](Cc3ccsc3)CC2)cc1 ZINC000022920010 555973719 /nfs/dbraw/zinc/97/37/19/555973719.db2.gz KOBHVXHZOFEZKF-UHFFFAOYSA-N 1 2 464.591 3.765 50 0 JHAALO Cc1ccc(NC(=O)CN2CC[NH+](CCc3nc4sc5c(c4c(N)n3)CC[C@H](C)C5)CC2)cc1 ZINC000022927115 555978109 /nfs/dbraw/zinc/97/81/09/555978109.db2.gz XVLCXGUWXTVCFA-SFHVURJKSA-N 1 2 478.666 3.506 50 0 JHAALO O=C(CN1CC[NH+](CCOc2ccccc2Cl)CC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000022928617 555979752 /nfs/dbraw/zinc/97/97/52/555979752.db2.gz DIJRTMZWDMPSOX-UHFFFAOYSA-N 1 2 457.880 3.874 50 0 JHAALO COc1ccc(CN2CC[NH+](CC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)CC2)cc1F ZINC000022930137 555983518 /nfs/dbraw/zinc/98/35/18/555983518.db2.gz TZHZYPUWRSCIFQ-FQEVSTJZSA-N 1 2 482.625 3.968 50 0 JHAALO COc1ccc(C[NH+]2CCN(CC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)CC2)cc1F ZINC000022930137 555983520 /nfs/dbraw/zinc/98/35/20/555983520.db2.gz TZHZYPUWRSCIFQ-FQEVSTJZSA-N 1 2 482.625 3.968 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)CCc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1F ZINC000023081048 556007129 /nfs/dbraw/zinc/00/71/29/556007129.db2.gz ZKKOCSKXRBZGOI-UHFFFAOYSA-N 1 2 458.921 3.815 50 0 JHAALO Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc32)[NH+]2CCOCC2)cc1Cl ZINC000023107755 556008809 /nfs/dbraw/zinc/00/88/09/556008809.db2.gz ZBCDXIDZXIBNSE-HSZRJFAPSA-N 1 2 451.954 3.930 50 0 JHAALO COc1ccc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc32)[NH+]2CCOCC2)cc1Cl ZINC000023107682 556008856 /nfs/dbraw/zinc/00/88/56/556008856.db2.gz UBPFTUIEZNTTQK-QFIPXVFZSA-N 1 2 467.953 3.630 50 0 JHAALO Cc1cccc(N2CC[NH+]([C@@H](C)C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1 ZINC000012536723 556009834 /nfs/dbraw/zinc/00/98/34/556009834.db2.gz SESFHQMBGSISPX-SFHVURJKSA-N 1 2 462.516 3.621 50 0 JHAALO O=C(CSc1ccccc1C(=O)N1CC[NH+](Cc2ccncc2)CC1)Nc1ccc(F)cc1 ZINC000012543589 556019430 /nfs/dbraw/zinc/01/94/30/556019430.db2.gz NDGGNQPRULTMNJ-UHFFFAOYSA-N 1 2 464.566 3.910 50 0 JHAALO Cc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@H](c2cccs2)[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000023181295 556028124 /nfs/dbraw/zinc/02/81/24/556028124.db2.gz RELLPZMESAZHJA-NBGIEHNGSA-N 1 2 494.636 3.880 50 0 JHAALO CC(=O)N[C@@H](CC(C)C)C(=O)N1CC[NH+](Cc2ccc(-c3noc(-c4ccccc4)n3)cc2)CC1 ZINC000023333081 556043379 /nfs/dbraw/zinc/04/33/79/556043379.db2.gz SMCOWYBPELNQCB-DEOSSOPVSA-N 1 2 475.593 3.599 50 0 JHAALO CCCN1CC[NH+]([C@H]2CCc3c(sc4ncn(CCc5ccc(F)cc5)c(=O)c34)C2)CC1 ZINC000023362491 556049361 /nfs/dbraw/zinc/04/93/61/556049361.db2.gz FZKXHQLWSLIQBS-FQEVSTJZSA-N 1 2 454.615 3.725 50 0 JHAALO COc1cc(Br)c(CC(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(F)cc2)cc1OC ZINC000012559838 556050738 /nfs/dbraw/zinc/05/07/38/556050738.db2.gz WVWRBJRZYGFTMD-HXUWFJFHSA-N 1 2 462.319 3.787 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1cc(N2Cc3ccccc3C2=[NH2+])ccc1N1CCOCC1 ZINC000012582094 556079690 /nfs/dbraw/zinc/07/96/90/556079690.db2.gz XOYUXBQBHJCRMD-UHFFFAOYSA-N 1 2 478.574 3.678 50 0 JHAALO O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000023866714 556095272 /nfs/dbraw/zinc/09/52/72/556095272.db2.gz XSQYJIXEBIUADL-JXMROGBWSA-N 1 2 488.053 3.986 50 0 JHAALO O=C(C1CC[NH+](CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)CC1)N1CCCCCC1 ZINC000023866976 556095630 /nfs/dbraw/zinc/09/56/30/556095630.db2.gz AZDIWIGGHVWSJI-LJAQVGFWSA-N 1 2 488.632 3.749 50 0 JHAALO Cc1ccc(-n2ccnc2SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1C ZINC000023907494 556099669 /nfs/dbraw/zinc/09/96/69/556099669.db2.gz YRMHZBHDHGWPEG-UHFFFAOYSA-N 1 2 450.608 3.730 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3C[NH+]3CCOCC3)cc2)cc1 ZINC000023957317 556106825 /nfs/dbraw/zinc/10/68/25/556106825.db2.gz QEZIODQUMXWLQG-UHFFFAOYSA-N 1 2 493.629 3.582 50 0 JHAALO CC(C)(CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c1)[NH+]1CCOCC1 ZINC000023968475 556109051 /nfs/dbraw/zinc/10/90/51/556109051.db2.gz MJMNEJRADPAMFQ-UHFFFAOYSA-N 1 2 493.629 3.995 50 0 JHAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)c1cn(Cc2ccccc2)nc1-c1cccnc1 ZINC000023983519 556111439 /nfs/dbraw/zinc/11/14/39/556111439.db2.gz VDGREPHQTBOQGG-SANMLTNESA-N 1 2 467.573 3.797 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1 ZINC000024097044 556121261 /nfs/dbraw/zinc/12/12/61/556121261.db2.gz MSZXBKWSDOALCY-UHFFFAOYSA-N 1 2 499.677 3.537 50 0 JHAALO CCCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000024193221 556126657 /nfs/dbraw/zinc/12/66/57/556126657.db2.gz FLSLPEPVWVPTNO-XMMPIXPASA-N 1 2 480.536 3.988 50 0 JHAALO CC(C)C[C@H](CNC(=O)c1cc(Br)c(Br)s1)[NH+]1CCOCC1 ZINC000012996914 556189439 /nfs/dbraw/zinc/18/94/39/556189439.db2.gz KYTYNYNLXIKVDF-LLVKDONJSA-N 1 2 454.228 3.750 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)CCC(=O)Nc3nnc(C4CCCCC4)s3)CC2)cc1F ZINC000016956598 556187252 /nfs/dbraw/zinc/18/72/52/556187252.db2.gz AZTRGGAZWZTFCW-UHFFFAOYSA-N 1 2 489.617 3.797 50 0 JHAALO COc1ccc(-c2cnc3ncnn3c2N2CC[NH+](Cc3c(F)cccc3Cl)CC2)cc1OC ZINC000025150999 556191732 /nfs/dbraw/zinc/19/17/32/556191732.db2.gz XPWHLMCZYPFJAF-UHFFFAOYSA-N 1 2 482.947 3.923 50 0 JHAALO COc1ccc(Cn2c(C)cc(O)c([C@H](c3ccncc3)[NH+]3CCN(c4ccccn4)CC3)c2=O)cc1 ZINC000016993510 556197680 /nfs/dbraw/zinc/19/76/80/556197680.db2.gz LEYYTZTZUKRTOV-NDEPHWFRSA-N 1 2 497.599 3.621 50 0 JHAALO C[C@@H](Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000025392614 556212784 /nfs/dbraw/zinc/21/27/84/556212784.db2.gz VPPJHICCWCAOQW-QGZVFWFLSA-N 1 2 482.675 3.699 50 0 JHAALO O=C(COc1ccccc1)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017190804 556236673 /nfs/dbraw/zinc/23/66/73/556236673.db2.gz HXGLJLQFWMTMDO-DEOSSOPVSA-N 1 2 477.536 3.613 50 0 JHAALO Cc1cc2oc(=O)cc(C[NH+]3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2cc1C(C)C ZINC000013039965 556241996 /nfs/dbraw/zinc/24/19/96/556241996.db2.gz CQOCONAXARORMK-VWLOTQADSA-N 1 2 462.546 3.709 50 0 JHAALO Cc1ccccc1N1CC[NH+](CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)CC1 ZINC000013063376 556259923 /nfs/dbraw/zinc/25/99/23/556259923.db2.gz MBJCMPIIYGUEDE-UHFFFAOYSA-N 1 2 484.666 3.629 50 0 JHAALO O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000018121670 556290732 /nfs/dbraw/zinc/29/07/32/556290732.db2.gz COBPJDQOCKJHOM-UHFFFAOYSA-N 1 2 456.546 3.750 50 0 JHAALO Cc1noc(C)c1CSc1ncccc1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000027797184 556308427 /nfs/dbraw/zinc/30/84/27/556308427.db2.gz KFPXBJGRGLFXQH-UHFFFAOYSA-N 1 2 466.563 3.665 50 0 JHAALO O=C(CSc1nnc(Nc2ccc(F)cc2)s1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000027840551 556309067 /nfs/dbraw/zinc/30/90/67/556309067.db2.gz KKVHAJZKWMNBSW-UHFFFAOYSA-N 1 2 473.599 3.662 50 0 JHAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(Cc2nc(=O)c3sc(-c4ccc(Cl)cc4)cc3[nH]2)CC1 ZINC000029196779 556348906 /nfs/dbraw/zinc/34/89/06/556348906.db2.gz LSQHQZHMRLODIX-UHFFFAOYSA-N 1 2 488.057 3.727 50 0 JHAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(Cc2nc(=O)c3sc(-c4ccc(Cl)cc4)cc3[nH]2)CC1 ZINC000029196779 556348909 /nfs/dbraw/zinc/34/89/09/556348909.db2.gz LSQHQZHMRLODIX-UHFFFAOYSA-N 1 2 488.057 3.727 50 0 JHAALO O=C(c1cnn2c1nc(-c1ccco1)cc2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019774479 556369168 /nfs/dbraw/zinc/36/91/68/556369168.db2.gz MOBPQCIDBCXJOS-UHFFFAOYSA-N 1 2 455.440 3.966 50 0 JHAALO O[C@H](COc1cccc2ccccc21)N1CC[NH+](C[C@@H](O)Oc2cccc3ccccc32)CC1 ZINC000019799014 556376213 /nfs/dbraw/zinc/37/62/13/556376213.db2.gz IBBWUMPSGLGEJG-IZLXSDGUSA-N 1 2 458.558 3.705 50 0 JHAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)Nc1ccc(Br)cc1Cl ZINC000032857989 556513183 /nfs/dbraw/zinc/51/31/83/556513183.db2.gz OAIFTMAJJGXYLG-UHFFFAOYSA-N 1 2 464.791 3.794 50 0 JHAALO COc1ccc(Cl)cc1-c1nc(S[C@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)n[nH]1 ZINC000032954641 556569590 /nfs/dbraw/zinc/56/95/90/556569590.db2.gz KRBRZYUKQXPLAD-MRXNPFEDSA-N 1 2 472.014 3.959 50 0 JHAALO C[NH+]1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2[S@]3=O)CC1 ZINC000008597712 562944735 /nfs/dbraw/zinc/94/47/35/562944735.db2.gz NEWINHZYMSVIMY-UMSFTDKQSA-N 1 2 477.561 3.540 50 0 JHAALO CCCCCCn1c(N2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952460 569593210 /nfs/dbraw/zinc/59/32/10/569593210.db2.gz PDNLZHUGZMNRMP-UHFFFAOYSA-N 1 2 493.439 3.633 50 0 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/nfs/dbraw/zinc/15/41/43/195154143.db2.gz ZCZVSYDOHLGCSR-OYLFLEFRSA-N 1 2 464.547 3.629 50 0 JHAALO Cc1ccc(-c2noc(CCC[NH+]3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)n2)cc1F ZINC000012870948 195163435 /nfs/dbraw/zinc/16/34/35/195163435.db2.gz PVCVAVWGQKLURT-UHFFFAOYSA-N 1 2 478.977 3.777 50 0 JHAALO COc1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1S(=O)(=O)N(C)C ZINC000012886932 195170679 /nfs/dbraw/zinc/17/06/79/195170679.db2.gz OYIYTFXIBCRMGJ-JOCHJYFZSA-N 1 2 491.660 3.655 50 0 JHAALO COc1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1S(=O)(=O)N(C)C ZINC000012886932 195170682 /nfs/dbraw/zinc/17/06/82/195170682.db2.gz OYIYTFXIBCRMGJ-JOCHJYFZSA-N 1 2 491.660 3.655 50 0 JHAALO O=S1(=O)CC[C@H]([NH+]2CCN(c3nc(-c4cccs4)nc4sc5c(c43)CCCC5)CC2)C1 ZINC000012906123 195179812 /nfs/dbraw/zinc/17/98/12/195179812.db2.gz KNOBHFMTIZFXON-HNNXBMFYSA-N 1 2 474.677 3.608 50 0 JHAALO O=C1C[C@H](/C=C/c2ccccc2)Cc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ncc21 ZINC000020622802 195190328 /nfs/dbraw/zinc/19/03/28/195190328.db2.gz KYUWBRSMEJRCPI-IRUYWQDXSA-N 1 2 468.557 3.986 50 0 JHAALO Cc1ccccc1Cc1c(C)nc2c(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cnn2c1C ZINC000020682371 195204502 /nfs/dbraw/zinc/20/45/02/195204502.db2.gz VITODOCKIHABDN-UHFFFAOYSA-N 1 2 497.599 3.932 50 0 JHAALO Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)Nc1ccc(F)cc1 ZINC000021005401 195265682 /nfs/dbraw/zinc/26/56/82/195265682.db2.gz RTTKGCOQBMLWBD-UHFFFAOYSA-N 1 2 467.566 3.893 50 0 JHAALO C[C@H]1C[NH+](C(C)(C)CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3)c2)C[C@H](C)O1 ZINC000021060593 195273470 /nfs/dbraw/zinc/27/34/70/195273470.db2.gz KJSJELKVROBGQZ-HOTGVXAUSA-N 1 2 498.020 3.898 50 0 JHAALO COc1cc(C[N@H+](C)CCS(=O)(=O)c2ccc(Br)cc2)ccc1OC(F)F ZINC000057893838 195360609 /nfs/dbraw/zinc/36/06/09/195360609.db2.gz SRKNSEGRHDODAJ-UHFFFAOYSA-N 1 2 464.328 3.965 50 0 JHAALO COc1cc(C[N@@H+](C)CCS(=O)(=O)c2ccc(Br)cc2)ccc1OC(F)F ZINC000057893838 195360612 /nfs/dbraw/zinc/36/06/12/195360612.db2.gz SRKNSEGRHDODAJ-UHFFFAOYSA-N 1 2 464.328 3.965 50 0 JHAALO Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc1Cl ZINC000058136544 195365907 /nfs/dbraw/zinc/36/59/07/195365907.db2.gz LKAQIYQPNYFQHM-XMMPIXPASA-N 1 2 477.996 3.662 50 0 JHAALO O=C(Nc1cnn(Cc2cn3ccccc3[nH+]2)c1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000058179879 195372467 /nfs/dbraw/zinc/37/24/67/195372467.db2.gz NSJFHNVHTXXXEQ-SFHVURJKSA-N 1 2 462.941 3.723 50 0 JHAALO O=C(NCc1ccccn1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000096280319 130025241 /nfs/dbraw/zinc/02/52/41/130025241.db2.gz RGVKBWDTCJKFMR-QFIPXVFZSA-N 1 2 474.527 3.733 50 0 JHAALO CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CC[NH+](CCOc3ccccc3Cl)CC2)c1C ZINC000096503682 130111472 /nfs/dbraw/zinc/11/14/72/130111472.db2.gz CEKHMPXJDPVSLA-SFHVURJKSA-N 1 2 461.990 3.729 50 0 JHAALO COc1cccc(-n2nc(C)c(CCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2C)c1 ZINC000014202179 518164196 /nfs/dbraw/zinc/16/41/96/518164196.db2.gz LVSIPCBYSFMNKT-UHFFFAOYSA-N 1 2 476.577 3.503 50 0 JHAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](c3ccccc3)C2)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000036092196 520512382 /nfs/dbraw/zinc/51/23/82/520512382.db2.gz PTXVGSUXINJWCF-CYFREDJKSA-N 1 2 479.577 3.755 50 0 JHAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](c3ccccc3)C2)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000036092196 520512389 /nfs/dbraw/zinc/51/23/89/520512389.db2.gz PTXVGSUXINJWCF-CYFREDJKSA-N 1 2 479.577 3.755 50 0 JHAALO CCOc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](CC)CC2)cc1 ZINC000025320313 520803267 /nfs/dbraw/zinc/80/32/67/520803267.db2.gz LKXOGNYOSWNONW-UHFFFAOYSA-N 1 2 467.591 3.817 50 0 JHAALO CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCC[NH+](CC)CC)cc3)c(=O)c2cc1OCC ZINC000012473979 520803489 /nfs/dbraw/zinc/80/34/89/520803489.db2.gz RWFLXRQOPOGKAX-UHFFFAOYSA-N 1 2 498.649 3.603 50 0 JHAALO CC[N@H+](CCCNC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1)c1cccc(C)c1 ZINC000021868206 521017102 /nfs/dbraw/zinc/01/71/02/521017102.db2.gz QQNNYTKZRFYPNQ-UHFFFAOYSA-N 1 2 451.523 3.928 50 0 JHAALO CC[N@@H+](CCCNC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1)c1cccc(C)c1 ZINC000021868206 521017105 /nfs/dbraw/zinc/01/71/05/521017105.db2.gz QQNNYTKZRFYPNQ-UHFFFAOYSA-N 1 2 451.523 3.928 50 0 JHAALO CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2)cc1 ZINC000016638655 521131272 /nfs/dbraw/zinc/13/12/72/521131272.db2.gz LOKQVYXEFOLCNI-UHFFFAOYSA-N 1 2 480.590 3.552 50 0 JHAALO CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1 ZINC000014803966 521273113 /nfs/dbraw/zinc/27/31/13/521273113.db2.gz DDYNSHDFKLDHNG-SFHVURJKSA-N 1 2 479.537 3.735 50 0 JHAALO CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(CSc3nc(N(C)C)cc(CC)[nH+]3)c2)C1 ZINC000036038542 521295064 /nfs/dbraw/zinc/29/50/64/521295064.db2.gz FDMDPPHUABUMHC-IBGZPJMESA-N 1 2 456.612 3.813 50 0 JHAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(C(=O)c4ccc(Br)cc4)CC3)c2c1 ZINC000020463619 521309413 /nfs/dbraw/zinc/30/94/13/521309413.db2.gz CXEAMMNTVFXNLW-UHFFFAOYSA-N 1 2 471.351 3.912 50 0 JHAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)c2c1 ZINC000022752867 521309678 /nfs/dbraw/zinc/30/96/78/521309678.db2.gz BBDAHOANYVIPKL-UHFFFAOYSA-N 1 2 473.932 3.741 50 0 biogenic,in-vitro JHAALO CCOC(=O)c1sc2[nH]c(C[N@@H+](Cc3ccccc3)C[C@@H](O)COCC(C)C)nc(=O)c2c1C ZINC000036206647 521618637 /nfs/dbraw/zinc/61/86/37/521618637.db2.gz ZKFNRQDYNUZAJL-LJQANCHMSA-N 1 2 487.622 3.505 50 0 JHAALO CCOC(=O)c1sc2[nH]c(C[N@H+](Cc3ccccc3)C[C@@H](O)COCC(C)C)nc(=O)c2c1C ZINC000036206647 521618641 /nfs/dbraw/zinc/61/86/41/521618641.db2.gz ZKFNRQDYNUZAJL-LJQANCHMSA-N 1 2 487.622 3.505 50 0 JHAALO COc1cc(/C=C/C[N@H+]2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccccc3)C2)ccc1O ZINC000014740673 521941354 /nfs/dbraw/zinc/94/13/54/521941354.db2.gz QDRQQLMLYBTVCG-AAHGLTIQSA-N 1 2 480.605 3.570 50 0 JHAALO COc1cc(/C=C/C[N@@H+]2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccccc3)C2)ccc1O ZINC000014740673 521941367 /nfs/dbraw/zinc/94/13/67/521941367.db2.gz QDRQQLMLYBTVCG-AAHGLTIQSA-N 1 2 480.605 3.570 50 0 JHAALO COCCn1c(C)cc(O)c([C@@H](c2ccc(F)cc2)[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000022697739 522062433 /nfs/dbraw/zinc/06/24/33/522062433.db2.gz OOIPCXWALPDIDO-RUZDIDTESA-N 1 2 469.532 3.699 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000016551499 523267162 /nfs/dbraw/zinc/26/71/62/523267162.db2.gz ZRVVIXLANMBMBM-UHFFFAOYSA-N 1 2 476.046 3.591 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(ccc5ccccc45)s3)c2)CC1 ZINC000036275310 523916502 /nfs/dbraw/zinc/91/65/02/523916502.db2.gz XACPBYWAWDMZMI-UHFFFAOYSA-N 1 2 466.588 3.638 50 0 JHAALO CCc1ccc(Oc2nccnc2N2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)cc1 ZINC000033288325 524009253 /nfs/dbraw/zinc/00/92/53/524009253.db2.gz QPNQPMNPGSHXSZ-UHFFFAOYSA-N 1 2 472.593 3.792 50 0 JHAALO COc1ccc(C[C@]2(CCC(=O)N[C@@H](CCn3cc[nH+]c3)c3ccccc3)CCC(=O)N2)cc1 ZINC000012246314 524159450 /nfs/dbraw/zinc/15/94/50/524159450.db2.gz UENLQARLROXBIU-IGKIAQTJSA-N 1 2 460.578 3.811 50 0 JHAALO Cc1ccc(CN(CC[NH+]2CCOCC2)Cc2nc(C(=O)NCc3ccc(F)cc3)co2)c(C)c1 ZINC000036082856 524406638 /nfs/dbraw/zinc/40/66/38/524406638.db2.gz UATWOQNEVZCRNM-UHFFFAOYSA-N 1 2 480.584 3.695 50 0 JHAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1 ZINC000016174981 525954967 /nfs/dbraw/zinc/95/49/67/525954967.db2.gz VUUXPVAYKHHAGZ-MHZLTWQESA-N 1 2 482.584 3.806 50 0 JHAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000023983087 526745056 /nfs/dbraw/zinc/74/50/56/526745056.db2.gz UKFTZRHWCYBNBP-UHFFFAOYSA-N 1 2 453.546 3.697 50 0 JHAALO O=C(COc1ccc(N2CCCC2=O)cc1)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000011767286 526963454 /nfs/dbraw/zinc/96/34/54/526963454.db2.gz AGNCSAKXMYPVMF-UHFFFAOYSA-N 1 2 462.575 3.846 50 0 JHAALO O=C(COc1ccc(N2CCCC2=O)cc1)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000011767286 526963463 /nfs/dbraw/zinc/96/34/63/526963463.db2.gz AGNCSAKXMYPVMF-UHFFFAOYSA-N 1 2 462.575 3.846 50 0 JHAALO O=C1CCCc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nc(Nc3ccccc3)c21 ZINC000020478174 526986801 /nfs/dbraw/zinc/98/68/01/526986801.db2.gz YDFNUDMHDAXAKJ-UHFFFAOYSA-N 1 2 457.534 3.790 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2)Nc1ccc(F)cc1F ZINC000021810360 527054713 /nfs/dbraw/zinc/05/47/13/527054713.db2.gz DDVPRTXAMVEZDC-UHFFFAOYSA-N 1 2 460.481 3.889 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2)Nc1ccc(F)cc1F ZINC000021810360 527054719 /nfs/dbraw/zinc/05/47/19/527054719.db2.gz DDVPRTXAMVEZDC-UHFFFAOYSA-N 1 2 460.481 3.889 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2)NCc1ccc(Cl)cc1 ZINC000021810304 527056917 /nfs/dbraw/zinc/05/69/17/527056917.db2.gz MZPBJPRRDAFXES-UHFFFAOYSA-N 1 2 454.983 3.802 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2)NCc1ccc(Cl)cc1 ZINC000021810304 527056919 /nfs/dbraw/zinc/05/69/19/527056919.db2.gz MZPBJPRRDAFXES-UHFFFAOYSA-N 1 2 454.983 3.802 50 0 JHAALO Cc1nc2ccccc2n1CCNC(=O)c1ccc(C(=O)NCCn2c(C)[nH+]c3ccccc32)cc1 ZINC000022698937 527170189 /nfs/dbraw/zinc/17/01/89/527170189.db2.gz JDYJIEHORCZYQJ-UHFFFAOYSA-N 1 2 480.572 3.863 50 0 JHAALO O=S(=O)(NC[C@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)c1ccc2c(c1)OCCO2 ZINC000022767479 527226749 /nfs/dbraw/zinc/22/67/49/527226749.db2.gz VFNQULABHKHIBP-OAQYLSRUSA-N 1 2 456.589 3.597 50 0 JHAALO O=S(=O)(NC[C@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)c1ccc2c(c1)OCCO2 ZINC000022767479 527226752 /nfs/dbraw/zinc/22/67/52/527226752.db2.gz VFNQULABHKHIBP-OAQYLSRUSA-N 1 2 456.589 3.597 50 0 JHAALO O=C(NC1CCN(c2ccccc2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1)c1cccs1 ZINC000037525270 527535050 /nfs/dbraw/zinc/53/50/50/527535050.db2.gz DPIZVCJKOPFBOI-UHFFFAOYSA-N 1 2 475.618 3.504 50 0 JHAALO CCOc1ccc(C(=O)N[C@H](C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(F)cc2)C(C)C)cc1 ZINC000008824975 554712513 /nfs/dbraw/zinc/71/25/13/554712513.db2.gz DGBSADCGXFRZNB-FCHUYYIVSA-N 1 2 452.530 3.618 50 0 JHAALO Cc1cc(N2CCN(C(=O)Cn3c4ccccc4nc3-c3cscn3)CC2)nc(C(C)C)[nH+]1 ZINC000008898913 554789534 /nfs/dbraw/zinc/78/95/34/554789534.db2.gz MRYJKYZCNCCHNL-UHFFFAOYSA-N 1 2 461.595 3.730 50 0 JHAALO COc1ccc(-n2c(SCC(=O)NC(=O)c3cccs3)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000008899316 554790219 /nfs/dbraw/zinc/79/02/19/554790219.db2.gz OHLMDPGAAMZDDE-MRXNPFEDSA-N 1 2 485.635 3.933 50 0 JHAALO O=C(c1nn(-c2ccc(F)cc2)c2c1CCCCC2)N1CCN(Cc2cn3ccccc3[nH+]2)CC1 ZINC000009115485 554902360 /nfs/dbraw/zinc/90/23/60/554902360.db2.gz QHZQDNACOSOGMV-UHFFFAOYSA-N 1 2 472.568 3.886 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc(F)cc1 ZINC000009198109 554969638 /nfs/dbraw/zinc/96/96/38/554969638.db2.gz DQLDBCGWMFQOQA-XMMPIXPASA-N 1 2 490.560 3.830 50 0 JHAALO O=C1Nc2c(cccc2Cl)[C@@]12[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000009216320 554984486 /nfs/dbraw/zinc/98/44/86/554984486.db2.gz HLSPNFADZMSRRX-DVSDUFGPSA-N 1 2 475.854 3.790 50 0 JHAALO O=C1Nc2c(cccc2Cl)[C@@]12[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000009216320 554984487 /nfs/dbraw/zinc/98/44/87/554984487.db2.gz HLSPNFADZMSRRX-DVSDUFGPSA-N 1 2 475.854 3.790 50 0 JHAALO Cc1[nH+]c2cc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3F)ccc2n1-c1ccccc1 ZINC000009223095 554993127 /nfs/dbraw/zinc/99/31/27/554993127.db2.gz JVOQBUWDJUQZNE-UHFFFAOYSA-N 1 2 452.511 3.976 50 0 JHAALO COc1ccc(OCC(=O)Nc2c3ccccc3oc2C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000009265387 555041355 /nfs/dbraw/zinc/04/13/55/555041355.db2.gz WNYQMOCXZNUSKR-UHFFFAOYSA-N 1 2 486.528 3.816 50 0 JHAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000009378154 555139666 /nfs/dbraw/zinc/13/96/66/555139666.db2.gz GYGWIKQAGLFLEU-UHFFFAOYSA-N 1 2 489.557 3.629 50 0 JHAALO CC[C@@H](C)NC(=O)NC(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009469265 555250907 /nfs/dbraw/zinc/25/09/07/555250907.db2.gz JPXNUPLPQOXDMA-CVEARBPZSA-N 1 2 462.595 3.670 50 0 JHAALO C[N@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)Cc1ccccc1N1CCOCC1 ZINC000009549066 555346576 /nfs/dbraw/zinc/34/65/76/555346576.db2.gz OQWRJLVKIUXMBO-UHFFFAOYSA-N 1 2 476.552 3.985 50 0 JHAALO C[N@@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)Cc1ccccc1N1CCOCC1 ZINC000009549066 555346578 /nfs/dbraw/zinc/34/65/78/555346578.db2.gz OQWRJLVKIUXMBO-UHFFFAOYSA-N 1 2 476.552 3.985 50 0 JHAALO C[C@@H](Sc1[nH+]cnc2c1cnn2-c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000009645373 555358007 /nfs/dbraw/zinc/35/80/07/555358007.db2.gz HBICXIXYADWANP-QGZVFWFLSA-N 1 2 460.563 3.771 50 0 JHAALO CC[C@@H](c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1Cc1ccccc1)[NH+](C)C ZINC000009662186 555367606 /nfs/dbraw/zinc/36/76/06/555367606.db2.gz NQIDPMQAITUDPX-QHCPKHFHSA-N 1 2 478.666 3.780 50 0 JHAALO CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@@H+]1CCC[C@@H]1c1cccn1C ZINC000009579849 555384194 /nfs/dbraw/zinc/38/41/94/555384194.db2.gz VZALJGBZAGTYRJ-HSZRJFAPSA-N 1 2 488.654 3.763 50 0 JHAALO CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@H+]1CCC[C@@H]1c1cccn1C ZINC000009579849 555384199 /nfs/dbraw/zinc/38/41/99/555384199.db2.gz VZALJGBZAGTYRJ-HSZRJFAPSA-N 1 2 488.654 3.763 50 0 JHAALO 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O=S(=O)(c1ccc(-n2cccn2)cc1)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000019880288 555525626 /nfs/dbraw/zinc/52/56/26/555525626.db2.gz SPSGLBADABBKRY-UHFFFAOYSA-N 1 2 456.571 3.949 50 0 JHAALO Cc1cc(OCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc(C)c1Br ZINC000019920482 555539563 /nfs/dbraw/zinc/53/95/63/555539563.db2.gz BCCSOUIEAJLXBX-UHFFFAOYSA-N 1 2 461.356 3.518 50 0 JHAALO CCc1nn(CC(=O)NCCC[N@@H+](CC)c2cccc(C)c2)c(=O)c2cc3sccc3n21 ZINC000009971583 555569655 /nfs/dbraw/zinc/56/96/55/555569655.db2.gz BRWIWRHSWMEIAP-UHFFFAOYSA-N 1 2 451.596 3.614 50 0 JHAALO CCc1nn(CC(=O)NCCC[N@H+](CC)c2cccc(C)c2)c(=O)c2cc3sccc3n21 ZINC000009971583 555569660 /nfs/dbraw/zinc/56/96/60/555569660.db2.gz BRWIWRHSWMEIAP-UHFFFAOYSA-N 1 2 451.596 3.614 50 0 JHAALO CC[C@H](c1nnc(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)n1Cc1ccccc1)[NH+](C)C ZINC000010022304 555598350 /nfs/dbraw/zinc/59/83/50/555598350.db2.gz JVHQYOVAWAHRND-OAQYLSRUSA-N 1 2 480.638 3.878 50 0 JHAALO S=C1N=NC(COc2ccc3cc(Br)ccc3c2)N1CCC[NH+]1CCOCC1 ZINC000020028567 555603776 /nfs/dbraw/zinc/60/37/76/555603776.db2.gz HLLPCAURYATUPA-UHFFFAOYSA-N 1 2 463.401 3.784 50 0 JHAALO C[NH+](C)CCN(C(=O)CCCS(=O)(=O)c1ccc(F)cc1)c1nc2c(cccc2F)s1 ZINC000010218842 555651705 /nfs/dbraw/zinc/65/17/05/555651705.db2.gz YISCTWHUWKAHRM-UHFFFAOYSA-N 1 2 467.563 3.723 50 0 JHAALO O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Br)cc2)N1CCC[NH+]1CCOCC1 ZINC000020219662 555715257 /nfs/dbraw/zinc/71/52/57/555715257.db2.gz LZGKPAPYDFYTCN-NRFANRHFSA-N 1 2 483.362 3.823 50 0 JHAALO COc1ccc([C@@H](CNC(=O)C[NH+]2CCN(c3ccccn3)CC2)c2c[nH]c3ccccc32)cc1 ZINC000014183819 555725308 /nfs/dbraw/zinc/72/53/08/555725308.db2.gz NLSJDXSUDMUPJS-XMMPIXPASA-N 1 2 469.589 3.642 50 0 JHAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)c1 ZINC000014237934 555740228 /nfs/dbraw/zinc/74/02/28/555740228.db2.gz WAHLMNSRXJWUDA-HXUWFJFHSA-N 1 2 486.012 3.554 50 0 JHAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1 ZINC000014242174 555743674 /nfs/dbraw/zinc/74/36/74/555743674.db2.gz HSJFLDGQJVAZGF-UHFFFAOYSA-N 1 2 467.635 3.676 50 0 JHAALO COCc1c(C(=O)N2CCN(c3cccc[nH+]3)CC2)c(=O)cc(C)n1Cc1cccc2ccccc21 ZINC000020271432 555748925 /nfs/dbraw/zinc/74/89/25/555748925.db2.gz IWXYHEYMDXNBOG-UHFFFAOYSA-N 1 2 482.584 3.862 50 0 JHAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](c3ccccc3)C2)=NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020283879 555753194 /nfs/dbraw/zinc/75/31/94/555753194.db2.gz PTXVGSUXINJWCF-NTKDMRAZSA-N 1 2 479.577 3.755 50 0 JHAALO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](c3ccccc3)C2)=NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020283879 555753195 /nfs/dbraw/zinc/75/31/95/555753195.db2.gz PTXVGSUXINJWCF-NTKDMRAZSA-N 1 2 479.577 3.755 50 0 JHAALO COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1OC ZINC000020308867 555764974 /nfs/dbraw/zinc/76/49/74/555764974.db2.gz ZIKZBCAEEKEBQQ-QFIPXVFZSA-N 1 2 498.963 3.731 50 0 JHAALO O=C(C[NH+]1CCC(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)CC1)Nc1ccccc1 ZINC000011526821 555785770 /nfs/dbraw/zinc/78/57/70/555785770.db2.gz BXSJFLFYBJXSCX-UHFFFAOYSA-N 1 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C[C@@H](Sc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)C(=O)N1c2ccccc2C[C@H]1C ZINC000022055956 555866997 /nfs/dbraw/zinc/86/69/97/555866997.db2.gz BQPXRLGVMFDACS-WOJBJXKFSA-N 1 2 492.645 3.577 50 0 JHAALO O=C(c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000015345425 555899593 /nfs/dbraw/zinc/89/95/93/555899593.db2.gz VAHXUIIMCSDOIX-UHFFFAOYSA-N 1 2 453.539 3.585 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)C[C@@H]([NH+]2CCC(C(=O)Nc3ccccc3)CC2)C1=O ZINC000015470156 555910173 /nfs/dbraw/zinc/91/01/73/555910173.db2.gz BOPKCJZOTUIJOG-HXUWFJFHSA-N 1 2 455.942 3.640 50 0 JHAALO Cc1ccc(-n2ncc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2-n2cccc2)cc1 ZINC000015681360 555950246 /nfs/dbraw/zinc/95/02/46/555950246.db2.gz FCZRWIDGJDNRLQ-UHFFFAOYSA-N 1 2 469.545 3.658 50 0 JHAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)N1CC[NH+](CC)CC1)S2 ZINC000022854451 555960923 /nfs/dbraw/zinc/96/09/23/555960923.db2.gz XVMMCMDIXNSDSF-MRXNPFEDSA-N 1 2 450.406 3.548 50 0 JHAALO COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2cccs2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000022907989 555965183 /nfs/dbraw/zinc/96/51/83/555965183.db2.gz WZFWZFTYPYHSNC-HXUWFJFHSA-N 1 2 458.605 3.843 50 0 JHAALO COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2cccs2)[N@H+]2CCc3ccccc3C2)c1 ZINC000022907989 555965185 /nfs/dbraw/zinc/96/51/85/555965185.db2.gz WZFWZFTYPYHSNC-HXUWFJFHSA-N 1 2 458.605 3.843 50 0 JHAALO CCCCc1ccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)cc1 ZINC000022909179 555966821 /nfs/dbraw/zinc/96/68/21/555966821.db2.gz ZYOBLIGUAKBQMY-UHFFFAOYSA-N 1 2 484.666 3.528 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(Cc3nc(=O)c4c(-c5ccccc5)csc4[nH]3)CC2)cc1 ZINC000022919233 555973317 /nfs/dbraw/zinc/97/33/17/555973317.db2.gz PCHDASHYKLCOLP-UHFFFAOYSA-N 1 2 476.602 3.857 50 0 JHAALO C[C@@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CC[NH+](CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000022920163 555973673 /nfs/dbraw/zinc/97/36/73/555973673.db2.gz HOMYAHGTCQRRCA-ZCNNSNEGSA-N 1 2 493.677 3.835 50 0 JHAALO Cc1cc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc32)[NH+]2CCOCC2)c2ccccc2n1 ZINC000023107697 556008907 /nfs/dbraw/zinc/00/89/07/556008907.db2.gz SUJJGUPOKFYOLS-AREMUKBSSA-N 1 2 468.557 3.825 50 0 JHAALO C[C@H](NC(=O)C(=O)NCc1ccc(F)cc1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000023181311 556027907 /nfs/dbraw/zinc/02/79/07/556027907.db2.gz MYUVPTXVXYNBKF-MHECFPHRSA-N 1 2 498.599 3.711 50 0 JHAALO CN(Cc1cccc(Cl)c1)C(=O)C[NH+]1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000023261447 556036959 /nfs/dbraw/zinc/03/69/59/556036959.db2.gz QPHQHCJZZGVVEJ-UHFFFAOYSA-N 1 2 482.934 3.574 50 0 JHAALO O=C(CNC(=O)c1sc2ccccc2c1Cl)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000012567730 556067432 /nfs/dbraw/zinc/06/74/32/556067432.db2.gz JPDQSPABLGZQFP-UHFFFAOYSA-N 1 2 469.994 3.564 50 0 JHAALO COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCC(C)(C)[NH+]2CCOCC2)c1 ZINC000023466475 556073158 /nfs/dbraw/zinc/07/31/58/556073158.db2.gz QWWRHNRZVADFGE-UHFFFAOYSA-N 1 2 452.530 3.528 50 0 JHAALO COc1ccc(CNC(=O)[C@@H](C)Sc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1 ZINC000023483115 556075053 /nfs/dbraw/zinc/07/50/53/556075053.db2.gz CKIROOZCHBHPOL-JKSUJKDBSA-N 1 2 457.575 3.835 50 0 JHAALO CCN(CC)S(=O)(=O)c1cc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)ccc1C ZINC000023639278 556081081 /nfs/dbraw/zinc/08/10/81/556081081.db2.gz LORDJJYMNFKYLZ-UHFFFAOYSA-N 1 2 464.031 3.637 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(OCc4cn5ccccc5n4)cc3)CC2)cc1 ZINC000023641474 556081244 /nfs/dbraw/zinc/08/12/44/556081244.db2.gz COKKPOJGBKOBPY-UHFFFAOYSA-N 1 2 486.572 3.759 50 0 JHAALO CCOc1ccc(C[NH+]2CCN(C(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)CC2)cc1 ZINC000023873083 556096204 /nfs/dbraw/zinc/09/62/04/556096204.db2.gz FSPCCXVVDYKCNJ-UHFFFAOYSA-N 1 2 485.650 3.526 50 0 JHAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1 ZINC000023957084 556106272 /nfs/dbraw/zinc/10/62/72/556106272.db2.gz XEIKKWLUMFMYNA-RUZDIDTESA-N 1 2 479.602 3.599 50 0 JHAALO Cc1ccc(N(Cc2ccccc2)C(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000012857538 556118364 /nfs/dbraw/zinc/11/83/64/556118364.db2.gz DGDCAMHYVGNYRA-UHFFFAOYSA-N 1 2 463.603 3.778 50 0 JHAALO CCn1c(SCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)nnc1-c1cccc(Cl)c1 ZINC000024144500 556123398 /nfs/dbraw/zinc/12/33/98/556123398.db2.gz BAOHSGFJOBXNGU-UHFFFAOYSA-N 1 2 486.041 3.934 50 0 JHAALO CC(C)NS(=O)(=O)c1ccc(N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc1 ZINC000024528243 556134657 /nfs/dbraw/zinc/13/46/57/556134657.db2.gz BDWNBTAWZUVWOP-UHFFFAOYSA-N 1 2 486.588 3.958 50 0 JHAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 ZINC000024573176 556136105 /nfs/dbraw/zinc/13/61/05/556136105.db2.gz DENRECXSYHCZHY-SANMLTNESA-N 1 2 493.629 3.623 50 0 JHAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)NCC(=O)Nc1ccc(Br)cc1C ZINC000012920884 556139419 /nfs/dbraw/zinc/13/94/19/556139419.db2.gz YQNPRHWVHXQEIU-UHFFFAOYSA-N 1 2 498.425 3.747 50 0 JHAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)NCC(=O)Nc1ccc(Br)cc1C ZINC000012920884 556139422 /nfs/dbraw/zinc/13/94/22/556139422.db2.gz YQNPRHWVHXQEIU-UHFFFAOYSA-N 1 2 498.425 3.747 50 0 JHAALO CCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(CC(C)C)C1=O ZINC000016571159 556143907 /nfs/dbraw/zinc/14/39/07/556143907.db2.gz JROYDQBOEVXVDP-UHFFFAOYSA-O 1 2 463.533 3.577 50 0 JHAALO CCOc1ccc(-n2c(SCC(=O)NCC(C)(C)[NH+]3CCOCC3)nnc2-c2ccccc2)cc1 ZINC000024759650 556151275 /nfs/dbraw/zinc/15/12/75/556151275.db2.gz MHBBTTQTYLTXEZ-UHFFFAOYSA-N 1 2 495.649 3.652 50 0 JHAALO Cc1cc(OS(=O)(=O)c2ccc(I)cc2)c(C)cc1C[NH+]1CCOCC1 ZINC000012953940 556161107 /nfs/dbraw/zinc/16/11/07/556161107.db2.gz SELXYMKGWBBKCG-UHFFFAOYSA-N 1 2 487.359 3.508 50 0 JHAALO COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1OC ZINC000025157296 556197630 /nfs/dbraw/zinc/19/76/30/556197630.db2.gz WNYXSGMGSBLBQX-UHFFFAOYSA-N 1 2 483.572 3.910 50 0 JHAALO COc1ccc(Cn2c(C)cc(O)c([C@@H](c3ccncc3)[NH+]3CCN(c4ccccn4)CC3)c2=O)cc1 ZINC000016993513 556197645 /nfs/dbraw/zinc/19/76/45/556197645.db2.gz LEYYTZTZUKRTOV-MUUNZHRXSA-N 1 2 497.599 3.621 50 0 JHAALO COc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3nc(N4CCOCC4)cc(C)[nH+]3)cc2)cc1C ZINC000017010361 556200090 /nfs/dbraw/zinc/20/00/90/556200090.db2.gz QWPKRUFEPRCKCK-UHFFFAOYSA-N 1 2 483.594 3.791 50 0 JHAALO Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)Nc1cccc(Cn2cc[nH+]c2)c1 ZINC000025172488 556202414 /nfs/dbraw/zinc/20/24/14/556202414.db2.gz XXAAMIRDPXQFQI-UHFFFAOYSA-N 1 2 450.520 3.564 50 0 JHAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CCCN(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C1 ZINC000025180653 556202986 /nfs/dbraw/zinc/20/29/86/556202986.db2.gz MOERLBZHBZCQRL-FQEVSTJZSA-N 1 2 495.023 3.513 50 0 JHAALO CCCC[NH2+][C@H](NC(=O)c1ccccc1)C(Br)(Br)Br ZINC000025575921 556222917 /nfs/dbraw/zinc/22/29/17/556222917.db2.gz ASELEWSVTFSRPA-GFCCVEGCSA-N 1 2 457.004 3.971 50 0 JHAALO Cc1cc(=O)c(C(=O)NCc2ccccc2Cn2cc[nH+]c2)nn1-c1ccccc1C(F)(F)F ZINC000025666079 556229022 /nfs/dbraw/zinc/22/90/22/556229022.db2.gz JETTZHWPUMOKTC-UHFFFAOYSA-N 1 2 467.451 3.735 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1 ZINC000013037985 556234078 /nfs/dbraw/zinc/23/40/78/556234078.db2.gz VRVMGDBGSYIJIQ-UHFFFAOYSA-N 1 2 454.958 3.680 50 0 JHAALO O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCc1cc[nH+]c(N2CCCC2)c1 ZINC000026000883 556239872 /nfs/dbraw/zinc/23/98/72/556239872.db2.gz ALVZFBSJAJWGKY-QGZVFWFLSA-N 1 2 450.486 3.820 50 0 JHAALO C[C@@H](NC(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1)c1ccc(Br)cc1 ZINC000026283928 556251363 /nfs/dbraw/zinc/25/13/63/556251363.db2.gz LAKAVIJKZNKVJY-MRXNPFEDSA-N 1 2 459.388 3.912 50 0 JHAALO O=C(CSc1ncc(C(F)(F)F)cc1Cl)NCc1ccccc1C[NH+]1CCOCC1 ZINC000027127562 556274341 /nfs/dbraw/zinc/27/43/41/556274341.db2.gz HSWYKGFUDSHUPE-UHFFFAOYSA-N 1 2 459.921 3.995 50 0 JHAALO O=C1C[C@@H]([NH+]2CCC(Oc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(Cl)c1Cl ZINC000018088164 556285867 /nfs/dbraw/zinc/28/58/67/556285867.db2.gz WUEUMVANTBDQAA-QGZVFWFLSA-N 1 2 463.317 3.897 50 0 JHAALO CSCc1nc2sc(C(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)c(C)c2c(=O)[nH]1 ZINC000018121744 556290726 /nfs/dbraw/zinc/29/07/26/556290726.db2.gz ACGPLNBIWPOWOG-UHFFFAOYSA-N 1 2 493.054 3.646 50 0 JHAALO C[C@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013112291 556312820 /nfs/dbraw/zinc/31/28/20/556312820.db2.gz WSINWMPEWXMWPM-IBGZPJMESA-N 1 2 458.591 3.641 50 0 JHAALO CC[NH+](CC)CCn1c2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1 ZINC000028305554 556331627 /nfs/dbraw/zinc/33/16/27/556331627.db2.gz NBDSIYCRFUZKAQ-UHFFFAOYSA-N 1 2 451.390 3.941 50 0 JHAALO CCn1cc(C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)c(=O)c2ccc(C)nc21 ZINC000013125963 556340886 /nfs/dbraw/zinc/34/08/86/556340886.db2.gz QSHSMAHBSBZJQA-UHFFFAOYSA-N 1 2 459.575 3.992 50 0 JHAALO CCn1cc(C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)c(=O)c2ccc(C)nc21 ZINC000013125963 556340890 /nfs/dbraw/zinc/34/08/90/556340890.db2.gz QSHSMAHBSBZJQA-UHFFFAOYSA-N 1 2 459.575 3.992 50 0 JHAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F ZINC000029119830 556347211 /nfs/dbraw/zinc/34/72/11/556347211.db2.gz RSTYCLJJXZSRSX-DYESRHJHSA-N 1 2 475.467 3.901 50 0 JHAALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F ZINC000029119830 556347214 /nfs/dbraw/zinc/34/72/14/556347214.db2.gz RSTYCLJJXZSRSX-DYESRHJHSA-N 1 2 475.467 3.901 50 0 JHAALO O=C(NCC[NH+]1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000019707499 556361065 /nfs/dbraw/zinc/36/10/65/556361065.db2.gz XVRONJKTMHDOEC-UHFFFAOYSA-N 1 2 453.671 3.680 50 0 JHAALO COc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000032623558 556453339 /nfs/dbraw/zinc/45/33/39/556453339.db2.gz MXKJUAXTLTZYFL-VWLOTQADSA-N 1 2 492.572 3.695 50 0 JHAALO O=C(c1cccs1)N1CC[NH+](C[C@@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000032721127 556474585 /nfs/dbraw/zinc/47/45/85/556474585.db2.gz SKCTWKFVVZSQJA-JOCHJYFZSA-N 1 2 472.557 3.951 50 0 JHAALO Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000032765315 556488759 /nfs/dbraw/zinc/48/87/59/556488759.db2.gz IFYSEBCWBOKDOP-GOSISDBHSA-N 1 2 482.997 3.735 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H]2c2cccn2C)NC(=O)N[C@@H]1c1ccccc1OC(F)F ZINC000032857784 556513141 /nfs/dbraw/zinc/51/31/41/556513141.db2.gz HMKQSWHAHHIPOS-WIYYLYMNSA-N 1 2 474.508 3.635 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H]2c2cccn2C)NC(=O)N[C@@H]1c1ccccc1OC(F)F ZINC000032857784 556513142 /nfs/dbraw/zinc/51/31/42/556513142.db2.gz HMKQSWHAHHIPOS-WIYYLYMNSA-N 1 2 474.508 3.635 50 0 JHAALO CCOc1ccc(C[N@H+](C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)cc1OC ZINC000032878922 556520170 /nfs/dbraw/zinc/52/01/70/556520170.db2.gz DXBNVLJXUKZHCG-FQEVSTJZSA-N 1 2 465.472 3.832 50 0 JHAALO CCOc1ccc(C[N@@H+](C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)cc1OC ZINC000032878922 556520172 /nfs/dbraw/zinc/52/01/72/556520172.db2.gz DXBNVLJXUKZHCG-FQEVSTJZSA-N 1 2 465.472 3.832 50 0 JHAALO C=C1C(NCCC[NH+]2CCN(c3cc(C)ccc3C)CC2)=NS(=O)(=O)C1c1ccc(C)cc1 ZINC000008587649 562941221 /nfs/dbraw/zinc/94/12/21/562941221.db2.gz HTNJYCGCCVBRDQ-UHFFFAOYSA-N 1 2 466.651 3.887 50 0 JHAALO COc1cc(C(=O)Nc2sc3c(c2C(=O)N2CC[NH+](C)CC2)CC[C@H](C)C3)cc(OC)c1OC ZINC000054214560 569589504 /nfs/dbraw/zinc/58/95/04/569589504.db2.gz ITTSZMLSDSCRGW-HNNXBMFYSA-N 1 2 487.622 3.539 50 0 JHAALO Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CC[NH+](Cc4ccccc4)CC2)c2ccccc23)cc1 ZINC000056966676 569593802 /nfs/dbraw/zinc/59/38/02/569593802.db2.gz LUFPTXFBZMJULJ-UHFFFAOYSA-N 1 2 498.612 3.741 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2OC)CC1 ZINC000057054084 569594109 /nfs/dbraw/zinc/59/41/09/569594109.db2.gz MHHNHKYSYWAIOD-KRWDZBQOSA-N 1 2 480.565 3.511 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057058787 569594260 /nfs/dbraw/zinc/59/42/60/569594260.db2.gz SSQYAQOXDRUXNV-MRXNPFEDSA-N 1 2 468.529 3.642 50 0 JHAALO C[C@@H](NC(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1ccc2c(c1)OCO2 ZINC000008721072 569598273 /nfs/dbraw/zinc/59/82/73/569598273.db2.gz IKXUCLKJILXBLP-HUUCEWRRSA-N 1 2 471.558 3.727 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@H]1c1cccc(F)c1 ZINC000057415605 569601045 /nfs/dbraw/zinc/60/10/45/569601045.db2.gz UUYMLEXBMUWXCA-DEOSSOPVSA-N 1 2 451.542 3.952 50 0 JHAALO O=C(C[NH+]1CCN(c2nn3c(nc(-c4cccc(F)c4)c3NC3CCCC3)s2)CC1)N1CCCC1 ZINC000064451955 569617600 /nfs/dbraw/zinc/61/76/00/569617600.db2.gz APFKOIJCGMJYQW-UHFFFAOYSA-N 1 2 497.644 3.696 50 0 JHAALO CCOc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000033331764 569624345 /nfs/dbraw/zinc/62/43/45/569624345.db2.gz HHXISWBKQZPIFB-UHFFFAOYSA-N 1 2 450.564 3.870 50 0 JHAALO CCOc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000033331764 569624346 /nfs/dbraw/zinc/62/43/46/569624346.db2.gz HHXISWBKQZPIFB-UHFFFAOYSA-N 1 2 450.564 3.870 50 0 JHAALO O=C(Cc1ccccc1)N1CCc2[nH+]c(N3CCN(c4ccccc4)CC3)nc(N3CCCCC3)c2C1 ZINC000034756065 569656349 /nfs/dbraw/zinc/65/63/49/569656349.db2.gz UUSOEPSEPTUGLW-UHFFFAOYSA-N 1 2 496.659 3.921 50 0 JHAALO Cc1ccc(NC(=O)N2CCc3[nH+]c(N4CCN(c5ccccc5F)CC4)nc(N(C)C)c3C2)cc1 ZINC000034756601 569656451 /nfs/dbraw/zinc/65/64/51/569656451.db2.gz QNAPZIHCRVZPNL-UHFFFAOYSA-N 1 2 489.599 3.907 50 0 JHAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)C(C)(C)C)[C@@H](C)C2)cc1 ZINC000034829635 569663209 /nfs/dbraw/zinc/66/32/09/569663209.db2.gz HMDAUWDZPISPGL-UUOWRZLLSA-N 1 2 469.651 3.810 50 0 JHAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)C(C)(C)C)[C@@H](C)C2)cc1 ZINC000034829635 569663210 /nfs/dbraw/zinc/66/32/10/569663210.db2.gz HMDAUWDZPISPGL-UUOWRZLLSA-N 1 2 469.651 3.810 50 0 JHAALO O=C(CC[C@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1)N1CCN(c2ccccc2F)CC1 ZINC000065245287 569669890 /nfs/dbraw/zinc/66/98/90/569669890.db2.gz DLCVPXZSPGSXEA-LJQANCHMSA-N 1 2 452.578 3.535 50 0 JHAALO O=C(CC[C@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1)N1CCN(c2ccccc2F)CC1 ZINC000065245287 569669892 /nfs/dbraw/zinc/66/98/92/569669892.db2.gz DLCVPXZSPGSXEA-LJQANCHMSA-N 1 2 452.578 3.535 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000067205115 569677806 /nfs/dbraw/zinc/67/78/06/569677806.db2.gz TYFITOWGORPLCX-DEOSSOPVSA-N 1 2 483.012 3.950 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)Nc3ccc4c(c3)CCC4)[nH]c(=O)c2C1 ZINC000067291434 569685410 /nfs/dbraw/zinc/68/54/10/569685410.db2.gz OYTJTNFPVRZEHW-UHFFFAOYSA-N 1 2 476.602 3.969 50 0 JHAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)Nc3ccc4c(c3)CCC4)[nH]c(=O)c2C1 ZINC000067291434 569685411 /nfs/dbraw/zinc/68/54/11/569685411.db2.gz OYTJTNFPVRZEHW-UHFFFAOYSA-N 1 2 476.602 3.969 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2)NCc1ccccc1Cl ZINC000067291469 569685597 /nfs/dbraw/zinc/68/55/97/569685597.db2.gz KTYJSGYAXHPVBF-UHFFFAOYSA-N 1 2 472.973 3.942 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2)NCc1ccccc1Cl ZINC000067291469 569685598 /nfs/dbraw/zinc/68/55/98/569685598.db2.gz KTYJSGYAXHPVBF-UHFFFAOYSA-N 1 2 472.973 3.942 50 0 JHAALO COc1ccc(Cl)cc1NC(=O)C[NH+]1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2 ZINC000067317608 569686909 /nfs/dbraw/zinc/68/69/09/569686909.db2.gz XDCRFKIKKOPUHL-UHFFFAOYSA-N 1 2 498.889 3.959 50 0 JHAALO COc1cc(C(=O)N2CCCN(c3[nH]c4ccccc4[nH+]3)CC2)ccc1OCc1cscn1 ZINC000070005907 569694671 /nfs/dbraw/zinc/69/46/71/569694671.db2.gz OOLKEUYKQSFVOV-UHFFFAOYSA-N 1 2 463.563 3.960 50 0 JHAALO CCCS(=O)(=O)N1CCN(c2nc(C3CC3)[nH+]c(C)c2Cc2c(F)cccc2Cl)CC1 ZINC000095540858 569726435 /nfs/dbraw/zinc/72/64/35/569726435.db2.gz OTCCPOUQUQRZME-UHFFFAOYSA-N 1 2 467.010 3.908 50 0 JHAALO Nc1c2c(nn1-c1ccc(Cl)cc1)nc(NCC[NH+]1CCOCC1)nc2-c1ccc(F)cc1 ZINC000035930038 569731524 /nfs/dbraw/zinc/73/15/24/569731524.db2.gz XAKAHFMSZKYCNZ-UHFFFAOYSA-N 1 2 467.936 3.601 50 0 JHAALO CC[C@H](C)CN1C(=O)[C@@H](Cc2ccccc2)[NH2+]C12CCN(S(=O)(=O)c1ccc(C)cc1)CC2 ZINC000036027385 569751010 /nfs/dbraw/zinc/75/10/10/569751010.db2.gz JDGLLTLHWVFPEI-GBXCKJPGSA-N 1 2 469.651 3.565 50 0 JHAALO COc1ccc(CCN2C(=O)[C@H](CC(C)C)[NH2+]C23CCN(C(=O)c2cccs2)CC3)cc1OC ZINC000036029692 569751209 /nfs/dbraw/zinc/75/12/09/569751209.db2.gz OALMEZHJVPUGPF-FQEVSTJZSA-N 1 2 485.650 3.787 50 0 JHAALO CCOC(=O)C1CCN(C(=O)c2cccc(CSc3nc(N4CCOCC4)cc(CC)[nH+]3)c2)CC1 ZINC000036038497 569752441 /nfs/dbraw/zinc/75/24/41/569752441.db2.gz MLGAHNRAFRYQPJ-UHFFFAOYSA-N 1 2 498.649 3.583 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccccc3F)C[C@@H]2c2ccc(OC)cc2)CC1 ZINC000036341211 569764368 /nfs/dbraw/zinc/76/43/68/569764368.db2.gz MJSJNASCCQYZES-XMMPIXPASA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(OC)cc2OC)CC1 ZINC000036343383 569766366 /nfs/dbraw/zinc/76/63/66/569766366.db2.gz ZLYXRWCWHODOQF-VWLOTQADSA-N 1 2 493.604 3.965 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccc(F)c3)C[C@@H]2c2ccc(OC)cc2)CC1 ZINC000036345176 569767620 /nfs/dbraw/zinc/76/76/20/569767620.db2.gz BEXIAPJNVGVXJI-XMMPIXPASA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(C)cc3C)C[C@H]2c2ccc3c(c2)OCO3)CC1 ZINC000036345581 569768087 /nfs/dbraw/zinc/76/80/87/569768087.db2.gz UADJPHAEWCBUOZ-DEOSSOPVSA-N 1 2 491.588 3.985 50 0 JHAALO CCCCOc1ccc(N2C(=O)C[C@@H](N3CC[NH+](Cc4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000100749963 569768816 /nfs/dbraw/zinc/76/88/16/569768816.db2.gz HJPXCSRSCQXCKE-HSZRJFAPSA-N 1 2 455.986 3.969 50 0 JHAALO Cn1c([C@@H]2COc3ccccc3O2)nn(C[N@@H+]2CCC[C@H](C(=O)Nc3ccccc3)C2)c1=S ZINC000037208917 569781696 /nfs/dbraw/zinc/78/16/96/569781696.db2.gz LHKNWDADNAWQQP-UWJYYQICSA-N 1 2 465.579 3.772 50 0 JHAALO Cn1c([C@@H]2COc3ccccc3O2)nn(C[N@H+]2CCC[C@H](C(=O)Nc3ccccc3)C2)c1=S ZINC000037208917 569781698 /nfs/dbraw/zinc/78/16/98/569781698.db2.gz LHKNWDADNAWQQP-UWJYYQICSA-N 1 2 465.579 3.772 50 0 JHAALO CC[NH+]1CCN(C(=O)c2ccc(Cn3c(C)c(C)s/c3=N\C(=O)c3cccc(Cl)c3)o2)CC1 ZINC000037436527 569790218 /nfs/dbraw/zinc/79/02/18/569790218.db2.gz KFSKOFOEMQSIJK-LCUIJRPUSA-N 1 2 487.025 3.980 50 0 JHAALO COc1ccc(-n2nnc(-c3nc(C)c(C(=O)N4CC[NH+](Cc5ccccc5)CC4)s3)c2C)cc1 ZINC000038654983 569806047 /nfs/dbraw/zinc/80/60/47/569806047.db2.gz AGVGVBYYZVFNEE-UHFFFAOYSA-N 1 2 488.617 3.974 50 0 JHAALO CC(C)C[C@H](C(=O)Nc1nc(C[NH+]2CCC(C)CC2)cs1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000102020792 569809060 /nfs/dbraw/zinc/80/90/60/569809060.db2.gz OELDJCGYYNBXMI-SLFFLAALSA-N 1 2 458.628 3.679 50 0 JHAALO Cc1sc2nc(CS[C@@H](C)C(=O)NCc3ccc(F)c(Cn4cc[nH+]c4)c3)[nH]c(=O)c2c1C ZINC000040139021 569817646 /nfs/dbraw/zinc/81/76/46/569817646.db2.gz UXVHGBGXLQKOPG-HNNXBMFYSA-N 1 2 485.610 3.923 50 0 JHAALO Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC[NH+]2CCOCC2)c1C ZINC000040146088 569817935 /nfs/dbraw/zinc/81/79/35/569817935.db2.gz FVEHKGMACNGZGZ-UHFFFAOYSA-N 1 2 472.636 3.528 50 0 JHAALO O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000102845460 569824302 /nfs/dbraw/zinc/82/43/02/569824302.db2.gz HXUKEERLRLKYTD-ZRZAMGCNSA-N 1 2 451.517 3.581 50 0 JHAALO COC(=O)c1ccc(COc2coc(C[N@@H+]3CCc4cc(OC)c(OC)cc4C3)cc2=O)cc1 ZINC000049543294 569848485 /nfs/dbraw/zinc/84/84/85/569848485.db2.gz VDQCOMCCBIWALI-UHFFFAOYSA-N 1 2 465.502 3.581 50 0 biogenic JHAALO COC(=O)c1ccc(COc2coc(C[N@H+]3CCc4cc(OC)c(OC)cc4C3)cc2=O)cc1 ZINC000049543294 569848486 /nfs/dbraw/zinc/84/84/86/569848486.db2.gz VDQCOMCCBIWALI-UHFFFAOYSA-N 1 2 465.502 3.581 50 0 biogenic JHAALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)N2N=C(c3ccccc3F)C[C@@H]2c2ccccc2OC)C1 ZINC000105008772 569850366 /nfs/dbraw/zinc/85/03/66/569850366.db2.gz SKORWHFLPKTTJT-WZONZLPQSA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)N2N=C(c3ccccc3F)C[C@@H]2c2ccccc2OC)C1 ZINC000105008772 569850368 /nfs/dbraw/zinc/85/03/68/569850368.db2.gz SKORWHFLPKTTJT-WZONZLPQSA-N 1 2 467.541 3.787 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2ccc(OC)cc2)cn3C2CC2)CC1 ZINC000051364283 569852147 /nfs/dbraw/zinc/85/21/47/569852147.db2.gz RKCZWXYPFKECDX-UHFFFAOYSA-N 1 2 479.552 3.983 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CCc4ccccc42)cn3C2CC2)CC1 ZINC000051364354 569852269 /nfs/dbraw/zinc/85/22/69/569852269.db2.gz MOQUYKOMPSGXDD-UHFFFAOYSA-N 1 2 460.553 3.820 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2cccs2)cn3C2CC2)CC1 ZINC000051364387 569852318 /nfs/dbraw/zinc/85/23/18/569852318.db2.gz JKTIRNGBXSWLMX-UHFFFAOYSA-N 1 2 454.571 3.609 50 0 JHAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)C(C)(C)C ZINC000105059913 569852627 /nfs/dbraw/zinc/85/26/27/569852627.db2.gz FOJPZIXICPZOHX-UZUQRXQVSA-N 1 2 457.615 3.940 50 0 JHAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)C(C)(C)C ZINC000105059913 569852628 /nfs/dbraw/zinc/85/26/28/569852628.db2.gz FOJPZIXICPZOHX-UZUQRXQVSA-N 1 2 457.615 3.940 50 0 JHAALO O=C(CCNC(=O)c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000170623638 569873210 /nfs/dbraw/zinc/87/32/10/569873210.db2.gz MNJWCVIYIKCARL-UHFFFAOYSA-N 1 2 471.882 3.962 50 0 JHAALO C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(F)cc2)c1 ZINC000229569784 570040571 /nfs/dbraw/zinc/04/05/71/570040571.db2.gz NWGYVSJYQAYEQX-VGOFRKELSA-N 1 2 470.570 3.642 50 0 JHAALO CC(=O)Nc1ccc(S(=O)(=O)N(C)[C@@H]2CC[N@@H+]3CCc4c5ccccc5[nH]c4[C@H]3C2)cc1 ZINC000252622650 570087586 /nfs/dbraw/zinc/08/75/86/570087586.db2.gz NZQOTVMYGCCMHC-WZONZLPQSA-N 1 2 452.580 3.509 50 0 JHAALO CC(=O)Nc1ccc(S(=O)(=O)N(C)[C@@H]2CC[N@H+]3CCc4c5ccccc5[nH]c4[C@H]3C2)cc1 ZINC000252622650 570087587 /nfs/dbraw/zinc/08/75/87/570087587.db2.gz NZQOTVMYGCCMHC-WZONZLPQSA-N 1 2 452.580 3.509 50 0 JHAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@H](c2cccc(F)c2)C3)CC1)c1ccc2[nH]ccc2c1 ZINC000263615183 570172662 /nfs/dbraw/zinc/17/26/62/570172662.db2.gz BANKWLLIZDNKLS-VWLOTQADSA-N 1 2 474.540 3.564 50 0 JHAALO Cc1cccc(C)c1-n1c(-c2cccc(S(=O)(=O)N(C)C)c2)nn(C[NH+]2CCCC2)c1=S ZINC000003326786 194283399 /nfs/dbraw/zinc/28/33/99/194283399.db2.gz UCWZHFVCPWEOIS-UHFFFAOYSA-N 1 2 471.652 3.991 50 0 JHAALO CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000003545684 194336594 /nfs/dbraw/zinc/33/65/94/194336594.db2.gz PWBRSSICGSPHLH-UHFFFAOYSA-N 1 2 466.954 3.658 50 0 JHAALO C[C@H](c1nnc(SCC(=O)NC(=O)NC2CCCCC2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003551345 194336950 /nfs/dbraw/zinc/33/69/50/194336950.db2.gz HWFBWEIKHKBQGJ-CQSZACIVSA-N 1 2 465.023 3.794 50 0 JHAALO CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cn3ccccc3[nH+]2)c1 ZINC000009915574 195023206 /nfs/dbraw/zinc/02/32/06/195023206.db2.gz ZPZCMVXVQUCTIW-UHFFFAOYSA-N 1 2 468.966 3.738 50 0 JHAALO Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)NCCNc3cccc[nH+]3)c2)c1 ZINC000012605883 195051617 /nfs/dbraw/zinc/05/16/17/195051617.db2.gz QAWAWAOSPAYKBX-UHFFFAOYSA-N 1 2 489.395 3.795 50 0 JHAALO O=C(COc1ccc2oc3c(c2c1)CCCC3)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000012614518 195054642 /nfs/dbraw/zinc/05/46/42/195054642.db2.gz BVPMAHSMTQICIB-UHFFFAOYSA-N 1 2 461.562 3.910 50 0 JHAALO COc1cccc([C@@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2)c2[nH+]ccn2C)c1 ZINC000012629695 195062088 /nfs/dbraw/zinc/06/20/88/195062088.db2.gz JRSWIBKBMVQWLB-YDIMBITNSA-N 1 2 496.633 3.615 50 0 JHAALO C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3[nH+]ccn3C)c3cccc(F)c3)c2)C1 ZINC000012731770 195098963 /nfs/dbraw/zinc/09/89/63/195098963.db2.gz CJLBLXBSUKYUOF-IXFSTUDKSA-N 1 2 484.597 3.745 50 0 JHAALO CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnc(-c3c[nH]c4ccccc43)n2Cc2ccco2)CC1 ZINC000012749180 195104307 /nfs/dbraw/zinc/10/43/07/195104307.db2.gz AUMICISVNZFOAO-QGZVFWFLSA-N 1 2 464.595 3.712 50 0 JHAALO CCCn1c(SCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nnc1-c1cccc(C)c1 ZINC000012819604 195148748 /nfs/dbraw/zinc/14/87/48/195148748.db2.gz WKQCVUHKTBDEGG-UHFFFAOYSA-N 1 2 493.633 3.829 50 0 JHAALO CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccsc3)CC2)cc1 ZINC000012901009 195177364 /nfs/dbraw/zinc/17/73/64/195177364.db2.gz KHXTYOUJRHHXAB-UHFFFAOYSA-N 1 2 469.632 3.921 50 0 JHAALO O=C(CCn1ncc(=O)c2ccccc21)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000012905104 195179148 /nfs/dbraw/zinc/17/91/48/195179148.db2.gz SMCGNGWQQIWHEP-UHFFFAOYSA-N 1 2 488.538 3.999 50 0 JHAALO Cc1ccc(Cl)cc1N1CCN(C(=O)C[C@H](C(=O)N2CCc3ccccc32)n2cc[nH+]c2)CC1 ZINC000020682855 195204342 /nfs/dbraw/zinc/20/43/42/195204342.db2.gz IOCYASDKKLIQPK-XMMPIXPASA-N 1 2 477.996 3.714 50 0 JHAALO Cc1ccc(Cl)cc1N1CCN(C(=O)C[C@@H](C(=O)N2CCc3ccccc32)n2cc[nH+]c2)CC1 ZINC000020682850 195204466 /nfs/dbraw/zinc/20/44/66/195204466.db2.gz IOCYASDKKLIQPK-DEOSSOPVSA-N 1 2 477.996 3.714 50 0 JHAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(I)cc1)[N@H+](C)CC3)OCO2 ZINC000020758253 195216783 /nfs/dbraw/zinc/21/67/83/195216783.db2.gz VYGSFFKYPSVJSD-HNNXBMFYSA-N 1 2 465.287 3.831 50 0 biogenic JHAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(I)cc1)[N@@H+](C)CC3)OCO2 ZINC000020758253 195216785 /nfs/dbraw/zinc/21/67/85/195216785.db2.gz VYGSFFKYPSVJSD-HNNXBMFYSA-N 1 2 465.287 3.831 50 0 biogenic JHAALO CS(=O)(=O)Nc1cccc(C(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 ZINC000020917310 195246645 /nfs/dbraw/zinc/24/66/45/195246645.db2.gz RXFQCJYCQVQWPO-UHFFFAOYSA-N 1 2 485.556 3.884 50 0 JHAALO C[N@H+](CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)Cc1cnn(-c2ccccc2)c1 ZINC000021319342 195294065 /nfs/dbraw/zinc/29/40/65/195294065.db2.gz BRSPYNVOTBSHNC-HXUWFJFHSA-N 1 2 457.456 3.610 50 0 JHAALO C[N@@H+](CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)Cc1cnn(-c2ccccc2)c1 ZINC000021319342 195294066 /nfs/dbraw/zinc/29/40/66/195294066.db2.gz BRSPYNVOTBSHNC-HXUWFJFHSA-N 1 2 457.456 3.610 50 0 JHAALO CCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCOCC4)[nH+]c(C)n3)cc2)cc1 ZINC000021794901 195322062 /nfs/dbraw/zinc/32/20/62/195322062.db2.gz KFSZMJCDIJOGRZ-UHFFFAOYSA-N 1 2 469.567 3.565 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)=NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000057478448 195343895 /nfs/dbraw/zinc/34/38/95/195343895.db2.gz FCWUZYCBSPUYRY-AREMUKBSSA-N 1 2 476.621 3.859 50 0 JHAALO Cc1ccc(Cl)cc1N1CC[NH+](CCNC(=O)Cn2cccc2C(=O)c2ccccc2)CC1 ZINC000058070823 195363834 /nfs/dbraw/zinc/36/38/34/195363834.db2.gz QYFJEFQPUWNODE-UHFFFAOYSA-N 1 2 464.997 3.619 50 0 JHAALO COCc1nc(=O)c2c(C)c(C(=O)NC[C@@H](c3cccc(Cl)c3)[NH+]3CCCC3)sc2[nH]1 ZINC000058305307 195376639 /nfs/dbraw/zinc/37/66/39/195376639.db2.gz GSZBUIPRCMUPSE-INIZCTEOSA-N 1 2 460.987 3.660 50 0 JHAALO CC[NH+]1CCN(C(=O)[C@@H](C)SC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)CC1 ZINC000096506617 130112279 /nfs/dbraw/zinc/11/22/79/130112279.db2.gz NPOFNYNKWGNWHL-YMNYDYPGSA-N 1 2 466.582 3.855 50 0 JHAALO CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020219648 520434628 /nfs/dbraw/zinc/43/46/28/520434628.db2.gz YRQDHWKSYUIWAN-DEOSSOPVSA-N 1 2 462.546 3.849 50 0 JHAALO CCCCN1C(=O)c2ccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)cc2C1=O ZINC000016262063 520565951 /nfs/dbraw/zinc/56/59/51/520565951.db2.gz QTGWROREZHDGQC-HXUWFJFHSA-N 1 2 450.926 3.989 50 0 JHAALO CCOC(=O)[C@@H]1CCCC[N@@H+]1Cc1cccc(OC2CCN(C(=O)c3cn4ccccc4n3)CC2)c1 ZINC000014983285 521100531 /nfs/dbraw/zinc/10/05/31/521100531.db2.gz ZFRJPWXSHAIKFH-VWLOTQADSA-N 1 2 490.604 3.936 50 0 JHAALO CCOC(=O)[C@@H]1CCCC[N@H+]1Cc1cccc(OC2CCN(C(=O)c3cn4ccccc4n3)CC2)c1 ZINC000014983285 521100537 /nfs/dbraw/zinc/10/05/37/521100537.db2.gz ZFRJPWXSHAIKFH-VWLOTQADSA-N 1 2 490.604 3.936 50 0 JHAALO CC[NH+]1CCN(c2c3cc(OC)c(OC)cc3ncc2S(=O)(=O)c2ccc(C)c(C)c2)CC1 ZINC000020381973 521696492 /nfs/dbraw/zinc/69/64/92/521696492.db2.gz DTATUEFDBHWISO-UHFFFAOYSA-N 1 2 469.607 3.844 50 0 JHAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)[N@H+](Cc3cccc(Cl)c3)C2)nn1 ZINC000014960761 522327006 /nfs/dbraw/zinc/32/70/06/522327006.db2.gz MJSJKEBBOOJWPK-NQIIRXRSSA-N 1 2 485.997 3.894 50 0 JHAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)[N@@H+](Cc3cccc(Cl)c3)C2)nn1 ZINC000014960761 522327015 /nfs/dbraw/zinc/32/70/15/522327015.db2.gz MJSJKEBBOOJWPK-NQIIRXRSSA-N 1 2 485.997 3.894 50 0 JHAALO COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NCCC[NH+]3CCOCC3)c3ccc(C)cc3)n2)cc1 ZINC000015441394 523175159 /nfs/dbraw/zinc/17/51/59/523175159.db2.gz WMYOZSISCPWTSA-QHCPKHFHSA-N 1 2 495.649 3.851 50 0 JHAALO COCC[N@@H+](Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1)C[C@H](O)COC(C)(C)C ZINC000036206158 523776928 /nfs/dbraw/zinc/77/69/28/523776928.db2.gz HWEIIDJAVSXFFP-KRWDZBQOSA-N 1 2 480.030 3.929 50 0 JHAALO COCC[N@H+](Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1)C[C@H](O)COC(C)(C)C ZINC000036206158 523776931 /nfs/dbraw/zinc/77/69/31/523776931.db2.gz HWEIIDJAVSXFFP-KRWDZBQOSA-N 1 2 480.030 3.929 50 0 JHAALO C[N@@H+]1CCc2c(sc3nc(SCC(=O)Nc4nccs4)n(-c4ccccc4)c(=O)c23)C1 ZINC000020392293 523996181 /nfs/dbraw/zinc/99/61/81/523996181.db2.gz WAFWWZYBUAXCCJ-UHFFFAOYSA-N 1 2 469.617 3.622 50 0 JHAALO C[N@H+]1CCc2c(sc3nc(SCC(=O)Nc4nccs4)n(-c4ccccc4)c(=O)c23)C1 ZINC000020392293 523996183 /nfs/dbraw/zinc/99/61/83/523996183.db2.gz WAFWWZYBUAXCCJ-UHFFFAOYSA-N 1 2 469.617 3.622 50 0 JHAALO Cc1cccc(Sc2nccnc2N2CCC[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1 ZINC000033288745 524811360 /nfs/dbraw/zinc/81/13/60/524811360.db2.gz WMYVCKZGZFEJFN-NRFANRHFSA-N 1 2 474.634 3.896 50 0 JHAALO Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCC2(C[C@@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000014953743 524909523 /nfs/dbraw/zinc/90/95/23/524909523.db2.gz JKFMBDVYVZSUHI-RBBKRZOGSA-N 1 2 497.039 3.788 50 0 JHAALO C[C@H](NC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009378368 525232577 /nfs/dbraw/zinc/23/25/77/525232577.db2.gz JYSBCCUBMYSQKR-KRWDZBQOSA-N 1 2 466.588 3.903 50 0 JHAALO Cc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020441829 525574377 /nfs/dbraw/zinc/57/43/77/525574377.db2.gz XVMIBNNNJRSMHZ-VWLOTQADSA-N 1 2 493.629 3.561 50 0 JHAALO Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)Nc3ccc(Cn4cc[nH+]c4)cc3)cc2)n1C ZINC000012372077 525669131 /nfs/dbraw/zinc/66/91/31/525669131.db2.gz DOYICJNLTJXLGN-UHFFFAOYSA-N 1 2 465.579 3.653 50 0 JHAALO COc1cccc(CN2C[C@@H](OCC3CC3)C[N@H+](Cc3c[nH]nc3-c3ccccc3)CC2=O)c1 ZINC000014755925 525956985 /nfs/dbraw/zinc/95/69/85/525956985.db2.gz YWPSZUNXWOHDQG-VWLOTQADSA-N 1 2 460.578 3.725 50 0 JHAALO COc1cccc(CN2C[C@@H](OCC3CC3)C[N@@H+](Cc3c[nH]nc3-c3ccccc3)CC2=O)c1 ZINC000014755925 525956990 /nfs/dbraw/zinc/95/69/90/525956990.db2.gz YWPSZUNXWOHDQG-VWLOTQADSA-N 1 2 460.578 3.725 50 0 JHAALO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1[C@H](C)C(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000020416945 525993338 /nfs/dbraw/zinc/99/33/38/525993338.db2.gz QRDPTNREDOPHAM-OAQYLSRUSA-N 1 2 485.588 3.836 50 0 JHAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000022803269 526767751 /nfs/dbraw/zinc/76/77/51/526767751.db2.gz NCKKORNKIPIXQK-FWTIMZJOSA-N 1 2 461.606 3.842 50 0 JHAALO O=C(C[NH+]1CCN(C/C=C/c2ccccc2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000022803269 526767758 /nfs/dbraw/zinc/76/77/58/526767758.db2.gz NCKKORNKIPIXQK-FWTIMZJOSA-N 1 2 461.606 3.842 50 0 JHAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1N=C(c2cccs2)C[C@H]1c1ccco1 ZINC000022793894 526774531 /nfs/dbraw/zinc/77/45/31/526774531.db2.gz ICACCDSJYQFNAW-FQEVSTJZSA-N 1 2 478.574 3.565 50 0 JHAALO O=C(c1nc2ccccc2[nH]1)N1CCC2(C[C@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000023339067 526917847 /nfs/dbraw/zinc/91/78/47/526917847.db2.gz OAKSAZIUYIRTSJ-CJHOVAGGSA-N 1 2 483.616 3.663 50 0 JHAALO Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)CCn2nc(C(F)(F)F)c(Cl)c2C2CC2)CC1 ZINC000022708768 527631531 /nfs/dbraw/zinc/63/15/31/527631531.db2.gz IZGHSNIZSJSSIH-UHFFFAOYSA-N 1 2 472.943 3.518 50 0 JHAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(-c4ccc(Cl)cc4)c1O)[N@H+](C)CC3)OCO2 ZINC000002152566 554070744 /nfs/dbraw/zinc/07/07/44/554070744.db2.gz YCCMLVYKIKKETK-KRWDZBQOSA-N 1 2 473.938 3.569 50 0 biogenic JHAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(-c4ccc(Cl)cc4)c1O)[N@@H+](C)CC3)OCO2 ZINC000002152566 554070749 /nfs/dbraw/zinc/07/07/49/554070749.db2.gz YCCMLVYKIKKETK-KRWDZBQOSA-N 1 2 473.938 3.569 50 0 biogenic JHAALO Cc1ccc(S(=O)(=O)N2CCN(c3[nH+]c4ccccc4n3CC(=O)c3ccccc3)CC2)cc1 ZINC000006153433 554512437 /nfs/dbraw/zinc/51/24/37/554512437.db2.gz YZPLLXAQTUVFMU-UHFFFAOYSA-N 1 2 474.586 3.739 50 0 JHAALO Cc1ccc(N2C(=O)C[C@@H](C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)[C@@H]2c2cccs2)cc1 ZINC000009052876 554872936 /nfs/dbraw/zinc/87/29/36/554872936.db2.gz UUONIFOUNGIJMD-PXDATVDWSA-N 1 2 476.602 3.699 50 0 JHAALO COc1ccc(-c2noc(C[NH+]3CCC(C(=O)Nc4cccc(C(C)=O)c4)CC3)n2)cc1OC ZINC000009226034 554998588 /nfs/dbraw/zinc/99/85/88/554998588.db2.gz DQWOERORRIZCPR-UHFFFAOYSA-N 1 2 464.522 3.807 50 0 JHAALO C=C1C(NCCC[NH+]2CCN(c3cc(C)ccc3C)CC2)=NS(=O)(=O)C1c1ccccc1 ZINC000009251881 555026303 /nfs/dbraw/zinc/02/63/03/555026303.db2.gz MBEYJZHGETUMLD-UHFFFAOYSA-N 1 2 452.624 3.578 50 0 JHAALO O=C(c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)N1CCN(c2cccc[nH+]2)CC1 ZINC000009407676 555169176 /nfs/dbraw/zinc/16/91/76/555169176.db2.gz JMYQOBJMZMLIGX-UHFFFAOYSA-N 1 2 459.980 3.713 50 0 JHAALO CCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000009435370 555206446 /nfs/dbraw/zinc/20/64/46/555206446.db2.gz ZLBQJHZJWDZZBW-UHFFFAOYSA-N 1 2 477.989 3.789 50 0 JHAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[N@H+](C)Cc1nc2ccccc2s1 ZINC000009455526 555225771 /nfs/dbraw/zinc/22/57/71/555225771.db2.gz IWFVWZXYVQEWKO-MRXNPFEDSA-N 1 2 458.609 3.540 50 0 JHAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[N@@H+](C)Cc1nc2ccccc2s1 ZINC000009455526 555225774 /nfs/dbraw/zinc/22/57/74/555225774.db2.gz IWFVWZXYVQEWKO-MRXNPFEDSA-N 1 2 458.609 3.540 50 0 JHAALO C[C@H](c1nnc(S[C@H](C(=O)N2CCOCC2)c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009465228 555239049 /nfs/dbraw/zinc/23/90/49/555239049.db2.gz UQRBIUPYPHMQRP-UTKZUKDTSA-N 1 2 469.586 3.721 50 0 JHAALO O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccccc1Cl ZINC000009579318 555382789 /nfs/dbraw/zinc/38/27/89/555382789.db2.gz PJMGTXYKHBRYQB-DEOSSOPVSA-N 1 2 487.991 3.906 50 0 JHAALO CCc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009721426 555453344 /nfs/dbraw/zinc/45/33/44/555453344.db2.gz UZFQRGNJYOWWLD-UHFFFAOYSA-N 1 2 492.557 3.809 50 0 JHAALO O=C(c1cccs1)[C@@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3ccc(F)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000013554397 555493415 /nfs/dbraw/zinc/49/34/15/555493415.db2.gz FGQMVJCITKTNAE-JDBHKMHASA-N 1 2 473.529 3.902 50 0 JHAALO O=C(c1cccs1)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3ccc(F)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000013554397 555493418 /nfs/dbraw/zinc/49/34/18/555493418.db2.gz FGQMVJCITKTNAE-JDBHKMHASA-N 1 2 473.529 3.902 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@@H+](Cc1cccs1)C[C@H]1CCCO1 ZINC000009778685 555497595 /nfs/dbraw/zinc/49/75/95/555497595.db2.gz ZJCSQWMQWBYHGF-HXUWFJFHSA-N 1 2 491.679 3.851 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@H+](Cc1cccs1)C[C@H]1CCCO1 ZINC000009778685 555497598 /nfs/dbraw/zinc/49/75/98/555497598.db2.gz ZJCSQWMQWBYHGF-HXUWFJFHSA-N 1 2 491.679 3.851 50 0 JHAALO O=C1C[C@@H](c2ccc(F)cc2)Cc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ncc21 ZINC000019899890 555535453 /nfs/dbraw/zinc/53/54/53/555535453.db2.gz IZXJSYCLCIGYND-IBGZPJMESA-N 1 2 460.509 3.579 50 0 JHAALO C[C@H](c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009833425 555536160 /nfs/dbraw/zinc/53/61/60/555536160.db2.gz ZUIYTAZIAXAPBY-OAHLLOKOSA-N 1 2 495.584 3.854 50 0 JHAALO COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000019929666 555546901 /nfs/dbraw/zinc/54/69/01/555546901.db2.gz ZFUPKUZSQXCRSM-UHFFFAOYSA-N 1 2 495.601 3.889 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(OC)c(OC)c2)cn3C2CC2)CC1 ZINC000013735699 555605749 /nfs/dbraw/zinc/60/57/49/555605749.db2.gz SDBQGBARVXEJIU-UHFFFAOYSA-N 1 2 494.567 3.887 50 0 JHAALO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c(O)c(Br)c2)N3)C1 ZINC000020101390 555634088 /nfs/dbraw/zinc/63/40/88/555634088.db2.gz HCVLXVPYHUZBNV-AWEZNQCLSA-N 1 2 473.190 3.821 50 0 JHAALO C[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c(O)c(Br)c2)N3)C1 ZINC000020101390 555634089 /nfs/dbraw/zinc/63/40/89/555634089.db2.gz HCVLXVPYHUZBNV-AWEZNQCLSA-N 1 2 473.190 3.821 50 0 JHAALO COc1ccc(S(=O)(=O)CCC(=O)N(CC[NH+](C)C)c2nc3c(s2)c(C)ccc3C)cc1 ZINC000010219446 555652720 /nfs/dbraw/zinc/65/27/20/555652720.db2.gz NUFXPIOBSXPVFR-UHFFFAOYSA-N 1 2 475.636 3.680 50 0 JHAALO O=S1(=O)CC[C@@H]([NH+]2CCN(c3cc(-c4nc5ccccc5s4)c4ccccc4n3)CC2)C1 ZINC000014112724 555690931 /nfs/dbraw/zinc/69/09/31/555690931.db2.gz NJXBKVZNONONLT-QGZVFWFLSA-N 1 2 464.616 3.821 50 0 JHAALO COc1cccc(CC(=O)N2CCC3(C[C@@H]3C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)c1 ZINC000020211400 555704056 /nfs/dbraw/zinc/70/40/56/555704056.db2.gz HXDLFAUVFPIMOI-VVBGSLPDSA-N 1 2 487.644 3.724 50 0 JHAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4ccc(Br)cc4)CC3)c2c1 ZINC000020213141 555707233 /nfs/dbraw/zinc/70/72/33/555707233.db2.gz TWZIXFKAWRDBFF-UHFFFAOYSA-N 1 2 484.394 3.874 50 0 JHAALO CCOC(=O)C1=C(C[N@H+](CCOC)Cc2cccs2)NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000020214116 555708522 /nfs/dbraw/zinc/70/85/22/555708522.db2.gz GXGUJTCFYSFJRY-FQEVSTJZSA-N 1 2 463.987 3.721 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+](CCOC)Cc2cccs2)NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000020214116 555708525 /nfs/dbraw/zinc/70/85/25/555708525.db2.gz GXGUJTCFYSFJRY-FQEVSTJZSA-N 1 2 463.987 3.721 50 0 JHAALO CCOC(=O)C1C(C[N@H+](CCOC)Cc2cccs2)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000020214116 555708529 /nfs/dbraw/zinc/70/85/29/555708529.db2.gz GXGUJTCFYSFJRY-FQEVSTJZSA-N 1 2 463.987 3.721 50 0 JHAALO CCOC(=O)C1C(C[N@@H+](CCOC)Cc2cccs2)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000020214116 555708530 /nfs/dbraw/zinc/70/85/30/555708530.db2.gz GXGUJTCFYSFJRY-FQEVSTJZSA-N 1 2 463.987 3.721 50 0 JHAALO COc1cc(OC)cc([C@@H](NS(=O)(=O)c2cc(Cl)ccc2Cl)c2[nH+]ccn2C)c1 ZINC000010747582 555737352 /nfs/dbraw/zinc/73/73/52/555737352.db2.gz CFMHIGMRVRZABB-GOSISDBHSA-N 1 2 456.351 3.812 50 0 JHAALO COc1ccccc1[C@H]1c2c(oc3ccc(Cl)cc3c2=O)C(=O)N1CCC[NH+]1CCOCC1 ZINC000020308879 555765079 /nfs/dbraw/zinc/76/50/79/555765079.db2.gz SILABGNOVQFWGX-QFIPXVFZSA-N 1 2 468.937 3.723 50 0 JHAALO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CC[NH+](C/C=C/c5ccccc5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000020412447 555790138 /nfs/dbraw/zinc/79/01/38/555790138.db2.gz OENXBRAOGMLWJQ-OUPQBVNISA-N 1 2 450.623 3.602 50 0 biogenic JHAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000014328673 555794617 /nfs/dbraw/zinc/79/46/17/555794617.db2.gz WMYIZVTVMQRLLM-UHFFFAOYSA-N 1 2 474.561 3.794 50 0 JHAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@@H]1CCCN(C(=O)/C=C/c2ccc(F)cc2)C1 ZINC000020598672 555840574 /nfs/dbraw/zinc/84/05/74/555840574.db2.gz FFGWDQHNJLHVSI-VHTFYLNKSA-N 1 2 470.614 3.768 50 0 JHAALO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000020645519 555846980 /nfs/dbraw/zinc/84/69/80/555846980.db2.gz XOZVHZIYBBRVLC-SFHVURJKSA-N 1 2 456.999 3.601 50 0 JHAALO CC[N@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000020645519 555846982 /nfs/dbraw/zinc/84/69/82/555846982.db2.gz XOZVHZIYBBRVLC-SFHVURJKSA-N 1 2 456.999 3.601 50 0 JHAALO COCc1c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cnn1-c1nccc(-c2ccco2)n1 ZINC000015008406 555852467 /nfs/dbraw/zinc/85/24/67/555852467.db2.gz RVEHWQVHOYRQSW-WEVVVXLNSA-N 1 2 484.560 3.540 50 0 JHAALO O=C(CCCNC(=O)c1ccc(F)cc1F)N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000022243263 555896166 /nfs/dbraw/zinc/89/61/66/555896166.db2.gz DIFHBGQLJLEYSV-UHFFFAOYSA-N 1 2 469.454 3.838 50 0 JHAALO CC[N@@H+](CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 ZINC000015420078 555908169 /nfs/dbraw/zinc/90/81/69/555908169.db2.gz HKYBWRRVGPILBW-SFHVURJKSA-N 1 2 450.583 3.662 50 0 JHAALO CC[N@H+](CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 ZINC000015420078 555908171 /nfs/dbraw/zinc/90/81/71/555908171.db2.gz HKYBWRRVGPILBW-SFHVURJKSA-N 1 2 450.583 3.662 50 0 JHAALO CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000022286981 555917922 /nfs/dbraw/zinc/91/79/22/555917922.db2.gz WUXKAPQPPFCUPH-QFIPXVFZSA-N 1 2 479.955 3.596 50 0 JHAALO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)Nc1cc(Cl)ccc1F ZINC000022358251 555925261 /nfs/dbraw/zinc/92/52/61/555925261.db2.gz FBLASDINVROKDC-UHFFFAOYSA-N 1 2 490.988 3.642 50 0 JHAALO Cc1nc(Nc2ccc(NC(=O)c3ccc(Br)o3)cc2)cc(N2CCOCC2)[nH+]1 ZINC000015671217 555928366 /nfs/dbraw/zinc/92/83/66/555928366.db2.gz INLBAPMPMOEULQ-UHFFFAOYSA-N 1 2 458.316 3.973 50 0 JHAALO COc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000022851471 555957884 /nfs/dbraw/zinc/95/78/84/555957884.db2.gz WDFKKHNNOXFTJQ-DEOSSOPVSA-N 1 2 477.536 3.856 50 0 JHAALO Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022851663 555958284 /nfs/dbraw/zinc/95/82/84/555958284.db2.gz DUHKHWLUTRBZMA-DEOSSOPVSA-N 1 2 479.602 3.566 50 0 JHAALO COc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000022875356 555963162 /nfs/dbraw/zinc/96/31/62/555963162.db2.gz CBOKKGOQVGRUGH-QFIPXVFZSA-N 1 2 479.606 3.729 50 0 JHAALO COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc21)[NH+]1CCOCC1 ZINC000023107743 556009000 /nfs/dbraw/zinc/00/90/00/556009000.db2.gz XNPDGYZJMYGJMF-JOCHJYFZSA-N 1 2 467.953 3.630 50 0 JHAALO COc1cc(C)c(C)cc1S(=O)(=O)NC[C@H](c1cccc2ccccc21)[NH+]1CCOCC1 ZINC000023108215 556009190 /nfs/dbraw/zinc/00/91/90/556009190.db2.gz GXGKHHOEXDFBQM-HSZRJFAPSA-N 1 2 454.592 3.817 50 0 JHAALO O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000012543331 556019102 /nfs/dbraw/zinc/01/91/02/556019102.db2.gz QTSIXSBPVAOOGW-UHFFFAOYSA-N 1 2 488.592 3.905 50 0 JHAALO COc1cccc(Nc2nnc(SCC(=O)N3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)s2)c1 ZINC000012544241 556020186 /nfs/dbraw/zinc/02/01/86/556020186.db2.gz YSTNDYIRAZFAOM-UHFFFAOYSA-N 1 2 497.646 3.662 50 0 JHAALO COc1cccc(Nc2nnc(SCC(=O)N3CC[NH+](Cc4ccsc4)CC3)s2)c1 ZINC000012553544 556037356 /nfs/dbraw/zinc/03/73/56/556037356.db2.gz HWNBRVHHOPLFRQ-UHFFFAOYSA-N 1 2 461.638 3.788 50 0 JHAALO CCn1c(S[C@@H](C)C(=O)N2CC[NH+](CC)CC2)nc2scc(-c3cccs3)c2c1=O ZINC000023295962 556038695 /nfs/dbraw/zinc/03/86/95/556038695.db2.gz AHSXUSQIZYTKAI-AWEZNQCLSA-N 1 2 462.666 3.851 50 0 JHAALO C[C@@H](c1nnc(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012555986 556041880 /nfs/dbraw/zinc/04/18/80/556041880.db2.gz KJZBHXVRQVSPNB-HNNXBMFYSA-N 1 2 470.574 3.568 50 0 JHAALO O=C(CSc1nnc(Nc2ccccc2F)s1)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000023330312 556042348 /nfs/dbraw/zinc/04/23/48/556042348.db2.gz OMRACMWTBKNVFG-QGZVFWFLSA-N 1 2 473.599 3.530 50 0 JHAALO O=C(CSc1nnc(Nc2ccccc2F)s1)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000023330312 556042350 /nfs/dbraw/zinc/04/23/50/556042350.db2.gz OMRACMWTBKNVFG-QGZVFWFLSA-N 1 2 473.599 3.530 50 0 JHAALO O=C(Cc1cccs1)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000023337785 556047208 /nfs/dbraw/zinc/04/72/08/556047208.db2.gz NSMCVKMUEXEANA-CZDPRXMLSA-N 1 2 463.647 3.777 50 0 JHAALO COC(=O)c1sc2nc(C[N@H+]3C[C@@H](C)O[C@@H](C)C3)ccc2c1NC(=O)COc1ccccc1 ZINC000023338065 556047250 /nfs/dbraw/zinc/04/72/50/556047250.db2.gz RSUVQLCVKJEFCR-IYBDPMFKSA-N 1 2 469.563 3.710 50 0 JHAALO COC(=O)c1sc2nc(C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)ccc2c1NC(=O)COc1ccccc1 ZINC000023338065 556047251 /nfs/dbraw/zinc/04/72/51/556047251.db2.gz RSUVQLCVKJEFCR-IYBDPMFKSA-N 1 2 469.563 3.710 50 0 JHAALO COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)cc1OC ZINC000015882016 556054767 /nfs/dbraw/zinc/05/47/67/556054767.db2.gz YDVYPINLPGNPBD-QHCPKHFHSA-N 1 2 489.572 3.726 50 0 JHAALO COc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2)c2[nH+]ccn2C)cc1 ZINC000012576183 556075685 /nfs/dbraw/zinc/07/56/85/556075685.db2.gz HBSQDUATISLVKD-GLDPYIMESA-N 1 2 496.633 3.615 50 0 JHAALO Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3cccc(F)c3)CC2)c(C)c1 ZINC000012577967 556077034 /nfs/dbraw/zinc/07/70/34/556077034.db2.gz LIYFQYHWGCHJSX-QHCPKHFHSA-N 1 2 498.624 3.791 50 0 JHAALO CCCCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SCc1cn2ccccc2[nH+]1 ZINC000012579201 556078076 /nfs/dbraw/zinc/07/80/76/556078076.db2.gz PHUHWSPCTFUEBC-UHFFFAOYSA-N 1 2 485.635 3.797 50 0 JHAALO C[NH+]1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2[S@@]3=O)CC1 ZINC000015944181 556080148 /nfs/dbraw/zinc/08/01/48/556080148.db2.gz NQLIDMKVADFNRK-UUWRZZSWSA-N 1 2 477.561 3.540 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)cc1 ZINC000023640907 556081360 /nfs/dbraw/zinc/08/13/60/556081360.db2.gz KOLBFRWRTMRNFN-UHFFFAOYSA-N 1 2 497.599 3.839 50 0 JHAALO COc1cccc(NC(=O)CSc2ccccc2C(=O)N2CC[NH+](Cc3ccncc3)CC2)c1 ZINC000023909274 556100743 /nfs/dbraw/zinc/10/07/43/556100743.db2.gz UWGBZLZTRYVFKY-UHFFFAOYSA-N 1 2 476.602 3.779 50 0 JHAALO COc1cc2c(cc1OC)C[N@@H+]([C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CC2 ZINC000012692019 556102481 /nfs/dbraw/zinc/10/24/81/556102481.db2.gz DBQWKKUDWYTYMM-INIZCTEOSA-N 1 2 493.526 3.945 50 0 JHAALO COc1cc2c(cc1OC)C[N@H+]([C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CC2 ZINC000012692019 556102482 /nfs/dbraw/zinc/10/24/82/556102482.db2.gz DBQWKKUDWYTYMM-INIZCTEOSA-N 1 2 493.526 3.945 50 0 JHAALO O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023983099 556110660 /nfs/dbraw/zinc/11/06/60/556110660.db2.gz BRGFZGALFWKEDU-UHFFFAOYSA-N 1 2 470.602 3.766 50 0 JHAALO C[C@@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)C1=O ZINC000012799232 556113945 /nfs/dbraw/zinc/11/39/45/556113945.db2.gz QYGCRTRHBWZUST-QHCPKHFHSA-N 1 2 481.424 3.833 50 0 JHAALO Cc1cc(CSc2ncccc2C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)no1 ZINC000023995199 556115355 /nfs/dbraw/zinc/11/53/55/556115355.db2.gz YRPKFLBHCAMONW-UHFFFAOYSA-N 1 2 450.564 3.563 50 0 JHAALO COc1cc(OC)cc([C@H](NC(=O)c2sc(NC(=O)C3CC3)cc2C)c2[nH+]ccn2C)c1 ZINC000024024638 556117405 /nfs/dbraw/zinc/11/74/05/556117405.db2.gz VZPCSIOFERHANE-IBGZPJMESA-N 1 2 454.552 3.675 50 0 JHAALO O=C(CCNC(=O)c1ccc(Br)cc1)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000012908066 556127219 /nfs/dbraw/zinc/12/72/19/556127219.db2.gz OCLNLTSOVFTRLH-UHFFFAOYSA-N 1 2 464.791 3.567 50 0 JHAALO Cc1cc(C[NH+]2CCN(c3nc(CN4CCOCC4)nc4scc(-c5cccs5)c43)CC2)on1 ZINC000024527764 556133982 /nfs/dbraw/zinc/13/39/82/556133982.db2.gz RQMSUYLAYLENNK-UHFFFAOYSA-N 1 2 496.662 3.871 50 0 JHAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 ZINC000024573180 556136099 /nfs/dbraw/zinc/13/60/99/556136099.db2.gz DENRECXSYHCZHY-AREMUKBSSA-N 1 2 493.629 3.623 50 0 JHAALO O=C(CSc1nc(C(F)(F)F)nc2ccccc21)NCc1ccccc1C[NH+]1CCOCC1 ZINC000012918203 556136992 /nfs/dbraw/zinc/13/69/92/556136992.db2.gz LXFBAKJRWNNQJE-UHFFFAOYSA-N 1 2 476.524 3.889 50 0 JHAALO CCCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(CCC)C1=O ZINC000016571029 556143392 /nfs/dbraw/zinc/14/33/92/556143392.db2.gz SXGYDWCUMUUJLH-UHFFFAOYSA-O 1 2 465.961 3.927 50 0 JHAALO COc1ccc(C[NH+]2CCN([C@@H](C)C(=O)Nc3ccc(Br)cc3)CC2)cc1F ZINC000024753526 556150015 /nfs/dbraw/zinc/15/00/15/556150015.db2.gz BGFDGSYXXATHGX-HNNXBMFYSA-N 1 2 450.352 3.742 50 0 JHAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccccc1I ZINC000012946270 556157764 /nfs/dbraw/zinc/15/77/64/556157764.db2.gz GCGFBZPZNRTRMQ-CQSZACIVSA-N 1 2 456.349 3.972 50 0 JHAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccccc1I ZINC000012946270 556157767 /nfs/dbraw/zinc/15/77/67/556157767.db2.gz GCGFBZPZNRTRMQ-CQSZACIVSA-N 1 2 456.349 3.972 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000012976087 556168764 /nfs/dbraw/zinc/16/87/64/556168764.db2.gz DQCHFXJAUWPIPB-XMMPIXPASA-N 1 2 469.632 3.893 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[N@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000012976087 556168768 /nfs/dbraw/zinc/16/87/68/556168768.db2.gz DQCHFXJAUWPIPB-XMMPIXPASA-N 1 2 469.632 3.893 50 0 JHAALO COc1cc(OC)cc([C@H](NC(=O)CSCc2cn3cc(C)ccc3[nH+]2)c2nccn2C)c1 ZINC000024987957 556170093 /nfs/dbraw/zinc/17/00/93/556170093.db2.gz CYWOVGZTJWROMC-QHCPKHFHSA-N 1 2 465.579 3.532 50 0 JHAALO O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCC[N@@H+](Cc2ccc(F)cc2)CC1 ZINC000024992875 556171569 /nfs/dbraw/zinc/17/15/69/556171569.db2.gz MNTQOZXNXDZVGH-UHFFFAOYSA-N 1 2 467.566 3.975 50 0 JHAALO O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCC[N@H+](Cc2ccc(F)cc2)CC1 ZINC000024992875 556171570 /nfs/dbraw/zinc/17/15/70/556171570.db2.gz MNTQOZXNXDZVGH-UHFFFAOYSA-N 1 2 467.566 3.975 50 0 JHAALO C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCc4ccc(-n5cc[nH+]c5)nc4)c23)C1 ZINC000025062218 556177768 /nfs/dbraw/zinc/17/77/68/556177768.db2.gz CKUVNVNRMABPKH-KRWDZBQOSA-N 1 2 475.622 3.841 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000013031295 556227475 /nfs/dbraw/zinc/22/74/75/556227475.db2.gz PJZXNRRFWPUGPO-UHFFFAOYSA-N 1 2 467.639 3.553 50 0 JHAALO O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 ZINC000017177896 556232901 /nfs/dbraw/zinc/23/29/01/556232901.db2.gz VNYMYPUZBDXYEH-HSZRJFAPSA-N 1 2 465.500 3.987 50 0 JHAALO O=C(CSc1nnc(Nc2ccccc2F)s1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000027024974 556272117 /nfs/dbraw/zinc/27/21/17/556272117.db2.gz GWSUYDSZJXOQMD-UHFFFAOYSA-N 1 2 473.599 3.662 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CC[NH+](Cn3c(COc4ccccc4)nc4ccccc43)CC2)cc1 ZINC000013073758 556274008 /nfs/dbraw/zinc/27/40/08/556274008.db2.gz WPIBSXCJBKWBMH-UHFFFAOYSA-N 1 2 476.602 3.888 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(NC(=O)Cc3ccc(Cl)c(Cl)c3)c2)CC1 ZINC000018091223 556286668 /nfs/dbraw/zinc/28/66/68/556286668.db2.gz IRAFXRMEFVKFHN-UHFFFAOYSA-N 1 2 476.813 3.764 50 0 JHAALO COc1cccc(CN(C(=O)C[N@@H+]2CCC[C@H]2C(=O)N(C)C)C23CC4CC(CC(C4)C2)C3)c1 ZINC000027566693 556297458 /nfs/dbraw/zinc/29/74/58/556297458.db2.gz ONAPDHQJYDYHDC-LWSGHJBASA-N 1 2 453.627 3.545 50 0 JHAALO COc1cccc(CN(C(=O)C[N@H+]2CCC[C@H]2C(=O)N(C)C)C23CC4CC(CC(C4)C2)C3)c1 ZINC000027566693 556297466 /nfs/dbraw/zinc/29/74/66/556297466.db2.gz ONAPDHQJYDYHDC-LWSGHJBASA-N 1 2 453.627 3.545 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H]3CCSc4ccccc43)c2)CC1 ZINC000013110012 556310775 /nfs/dbraw/zinc/31/07/75/556310775.db2.gz BKRCKFSAPUHMIO-FQEVSTJZSA-N 1 2 480.055 3.633 50 0 JHAALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc(-c4ccccc4)s3)CC2)cc1 ZINC000028047518 556313430 /nfs/dbraw/zinc/31/34/30/556313430.db2.gz UFQOAGRHZSDMKV-UHFFFAOYSA-N 1 2 455.605 3.880 50 0 JHAALO O[C@@H](C[NH+]1CCN([C@@H](O)COc2cccc3ccccc32)CC1)Oc1cccc2ccccc21 ZINC000019367247 556346277 /nfs/dbraw/zinc/34/62/77/556346277.db2.gz IBBWUMPSGLGEJG-WUFINQPMSA-N 1 2 458.558 3.705 50 0 JHAALO C[C@H](c1nc2ccccc2s1)[NH+]1CCN(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)CC1 ZINC000029115413 556346782 /nfs/dbraw/zinc/34/67/82/556346782.db2.gz STEILYVHTLWFOH-HXUWFJFHSA-N 1 2 491.661 3.852 50 0 JHAALO CN1C(=O)c2ccc(C(=O)N3CC[NH+](Cc4ccc(-c5ccccc5F)s4)CC3)cc2C1=O ZINC000029256530 556349602 /nfs/dbraw/zinc/34/96/02/556349602.db2.gz PSDBRZFAHWNWIP-UHFFFAOYSA-N 1 2 463.534 3.738 50 0 JHAALO O=S(=O)(/C=C/c1ccccc1)N1CC[NH+](C[C@H](O)COC(c2ccccc2)c2ccccc2)CC1 ZINC000013133760 556359887 /nfs/dbraw/zinc/35/98/87/556359887.db2.gz DCNTZTDSAPGLGQ-BHAFLUAZSA-N 1 2 492.641 3.772 50 0 JHAALO O=C(c1cccs1)N1CCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000030126042 556363795 /nfs/dbraw/zinc/36/37/95/556363795.db2.gz XWKMCDAPQJVLPR-SFHVURJKSA-N 1 2 467.513 3.596 50 0 JHAALO COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CC[N@@H+](Cc1cc(F)cc(F)c1)CC2 ZINC000019742826 556364949 /nfs/dbraw/zinc/36/49/49/556364949.db2.gz CVJGHWCTBWDJLG-MRXNPFEDSA-N 1 2 471.504 3.620 50 0 JHAALO COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CC[N@H+](Cc1cc(F)cc(F)c1)CC2 ZINC000019742826 556364954 /nfs/dbraw/zinc/36/49/54/556364954.db2.gz CVJGHWCTBWDJLG-MRXNPFEDSA-N 1 2 471.504 3.620 50 0 JHAALO O=S(=O)(c1cccc2nsnc21)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019792467 556371423 /nfs/dbraw/zinc/37/14/23/556371423.db2.gz LNKNXDCOKTUDLB-UHFFFAOYSA-N 1 2 450.589 3.787 50 0 JHAALO COc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000032622228 556451839 /nfs/dbraw/zinc/45/18/39/556451839.db2.gz QXVSYRBCBFSBFG-XMMPIXPASA-N 1 2 462.546 3.686 50 0 JHAALO COc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000032623560 556453330 /nfs/dbraw/zinc/45/33/30/556453330.db2.gz MXKJUAXTLTZYFL-RUZDIDTESA-N 1 2 492.572 3.695 50 0 JHAALO Cc1ccc(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000032845373 556509562 /nfs/dbraw/zinc/50/95/62/556509562.db2.gz BDNQEALAKOYIEI-UHFFFAOYSA-N 1 2 460.556 3.632 50 0 JHAALO Cc1ccc(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000032845373 556509563 /nfs/dbraw/zinc/50/95/63/556509563.db2.gz BDNQEALAKOYIEI-UHFFFAOYSA-N 1 2 460.556 3.632 50 0 JHAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000008666578 562948827 /nfs/dbraw/zinc/94/88/27/562948827.db2.gz RZXFEJQTFGXPQQ-KEZOAJOQSA-N 1 2 484.533 3.871 50 0 JHAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000008666578 562948828 /nfs/dbraw/zinc/94/88/28/562948828.db2.gz RZXFEJQTFGXPQQ-KEZOAJOQSA-N 1 2 484.533 3.871 50 0 JHAALO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057050670 569594136 /nfs/dbraw/zinc/59/41/36/569594136.db2.gz YQQSUZWCZGBMDU-UHFFFAOYSA-N 1 2 489.345 3.617 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C[NH+]1CCN(c2cccc(C)c2C)CC1 ZINC000057050732 569594145 /nfs/dbraw/zinc/59/41/45/569594145.db2.gz FOBLEXJXRRFMMO-UHFFFAOYSA-N 1 2 452.530 3.861 50 0 JHAALO COc1cc(OC)cc([C@@H](NS(=O)(=O)c2ccccc2C(F)(F)F)c2[nH+]ccn2C)c1 ZINC000008719877 569597643 /nfs/dbraw/zinc/59/76/43/569597643.db2.gz XRZLJVAUNPINJQ-GOSISDBHSA-N 1 2 455.458 3.524 50 0 JHAALO O=S1(=O)CC[C@H]([NH+]2CCN(c3nc(-c4ccccn4)nc4scc(-c5ccccc5)c43)CC2)C1 ZINC000062288025 569610602 /nfs/dbraw/zinc/61/06/02/569610602.db2.gz RIRBIYUYLUNRBB-IBGZPJMESA-N 1 2 491.642 3.729 50 0 JHAALO Cc1cc2nc(C)c(=O)n(Cc3ccc(C(=O)N4CCN(c5cccc[nH+]5)CC4)cc3)c2cc1C ZINC000033006016 569614605 /nfs/dbraw/zinc/61/46/05/569614605.db2.gz KPWJCVVLMAFWPB-UHFFFAOYSA-N 1 2 467.573 3.727 50 0 JHAALO CCn1c(C[NH2+][C@H](c2ccco2)c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000062736096 569614939 /nfs/dbraw/zinc/61/49/39/569614939.db2.gz SVVRPIDJAPZYIC-VWLOTQADSA-N 1 2 480.590 3.549 50 0 JHAALO O=C(C[NH+]1CCN(c2nn3c(nc(-c4ccc(F)cc4)c3NC3CCCC3)s2)CC1)N1CCCC1 ZINC000064451947 569617633 /nfs/dbraw/zinc/61/76/33/569617633.db2.gz ZEQZECSEVHJXEE-UHFFFAOYSA-N 1 2 497.644 3.696 50 0 JHAALO C[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1ccc(-n2cc[nH+]c2)cc1 ZINC000033026623 569621271 /nfs/dbraw/zinc/62/12/71/569621271.db2.gz VCCWPTVUFKAJCI-DVECYGJZSA-N 1 2 492.576 3.778 50 0 JHAALO Cc1ccc(Nc2nc(N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)cc(C)[nH+]2)cc1 ZINC000064814552 569632315 /nfs/dbraw/zinc/63/23/15/569632315.db2.gz RMWCGNANMLOUSX-UHFFFAOYSA-N 1 2 459.522 3.626 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C[N@@H+]1CCN(c2cccc(OC)c2)[C@H](C)C1 ZINC000033732327 569632505 /nfs/dbraw/zinc/63/25/05/569632505.db2.gz IWOZJKFWQOZVEP-MRXNPFEDSA-N 1 2 468.529 3.642 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C[N@H+]1CCN(c2cccc(OC)c2)[C@H](C)C1 ZINC000033732327 569632506 /nfs/dbraw/zinc/63/25/06/569632506.db2.gz IWOZJKFWQOZVEP-MRXNPFEDSA-N 1 2 468.529 3.642 50 0 JHAALO CCN(CC)c1nc2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)ccc2c(=O)n1-c1ccccc1 ZINC000064819547 569635899 /nfs/dbraw/zinc/63/58/99/569635899.db2.gz AWBGVXCAYVSPKI-UHFFFAOYSA-N 1 2 482.588 3.589 50 0 JHAALO CC[C@@H](C)N(C[C@H]1C[N@H+](Cc2ccc(OC)cc2OC)CCO1)C(=O)c1ccc2c(c1)OCO2 ZINC000034687143 569645509 /nfs/dbraw/zinc/64/55/09/569645509.db2.gz GHTPSOULXXMODC-XMSQKQJNSA-N 1 2 470.566 3.574 50 0 JHAALO CC[C@@H](C)N(C[C@H]1C[N@@H+](Cc2ccc(OC)cc2OC)CCO1)C(=O)c1ccc2c(c1)OCO2 ZINC000034687143 569645511 /nfs/dbraw/zinc/64/55/11/569645511.db2.gz GHTPSOULXXMODC-XMSQKQJNSA-N 1 2 470.566 3.574 50 0 JHAALO CCCCOc1ccc(-c2nnc(CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]2)cc1 ZINC000034763276 569658080 /nfs/dbraw/zinc/65/80/80/569658080.db2.gz WWNFWXAJCJPMFV-UHFFFAOYSA-N 1 2 475.593 3.700 50 0 JHAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)CC(C)C)[C@@H](C)C2)cc1 ZINC000034829689 569663189 /nfs/dbraw/zinc/66/31/89/569663189.db2.gz AWRKSFJAPSTMIC-SIBVEZHUSA-N 1 2 469.651 3.810 50 0 JHAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)CC(C)C)[C@@H](C)C2)cc1 ZINC000034829689 569663191 /nfs/dbraw/zinc/66/31/91/569663191.db2.gz AWRKSFJAPSTMIC-SIBVEZHUSA-N 1 2 469.651 3.810 50 0 JHAALO CCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCC[NH+]2CCOCC2)[C@H]1c1cccc(Cl)c1 ZINC000034927648 569673183 /nfs/dbraw/zinc/67/31/83/569673183.db2.gz QPJOVTIPTGHNGV-DNQXCXABSA-N 1 2 470.013 3.869 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000067204747 569677401 /nfs/dbraw/zinc/67/74/01/569677401.db2.gz FYMKAYCIMRLEFJ-FQEVSTJZSA-N 1 2 493.004 3.500 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000067204747 569677402 /nfs/dbraw/zinc/67/74/02/569677402.db2.gz FYMKAYCIMRLEFJ-FQEVSTJZSA-N 1 2 493.004 3.500 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3C)CC2)=NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000067689680 569690159 /nfs/dbraw/zinc/69/01/59/569690159.db2.gz CEOWDSLVEGXUTC-AREMUKBSSA-N 1 2 492.620 3.695 50 0 JHAALO COc1ccc([C@@H](C)NC(=O)C[N@H+]2CC=C(c3cnn(-c4ccc(F)cc4)c3)CC2)cc1OC ZINC000035404636 569691764 /nfs/dbraw/zinc/69/17/64/569691764.db2.gz YFDWUSHFLFPGOE-GOSISDBHSA-N 1 2 464.541 3.995 50 0 JHAALO COc1ccc([C@@H](C)NC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccc(F)cc4)c3)CC2)cc1OC ZINC000035404636 569691765 /nfs/dbraw/zinc/69/17/65/569691765.db2.gz YFDWUSHFLFPGOE-GOSISDBHSA-N 1 2 464.541 3.995 50 0 JHAALO CC[N@H+](CCCNC(=O)CCn1cnc2c3cc(OC)c(OC)cc3[nH]c2c1=O)c1cccc(C)c1 ZINC000035424273 569693120 /nfs/dbraw/zinc/69/31/20/569693120.db2.gz ZABUAECOGPIFJS-UHFFFAOYSA-N 1 2 491.592 3.626 50 0 JHAALO CC[N@@H+](CCCNC(=O)CCn1cnc2c3cc(OC)c(OC)cc3[nH]c2c1=O)c1cccc(C)c1 ZINC000035424273 569693121 /nfs/dbraw/zinc/69/31/21/569693121.db2.gz ZABUAECOGPIFJS-UHFFFAOYSA-N 1 2 491.592 3.626 50 0 JHAALO Cc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1Cl ZINC000035430681 569695181 /nfs/dbraw/zinc/69/51/81/569695181.db2.gz NKIBWXYRZRWJDR-UHFFFAOYSA-N 1 2 489.801 3.761 50 0 JHAALO O=S(=O)(c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000035511717 569698350 /nfs/dbraw/zinc/69/83/50/569698350.db2.gz JVQCABSMCFIZIR-UHFFFAOYSA-N 1 2 481.965 3.963 50 0 JHAALO CC[NH+](CC)[C@@H](CNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(C)=O)c1ccccc1Cl ZINC000071822428 569698687 /nfs/dbraw/zinc/69/86/87/569698687.db2.gz WNQWAOWOJIBIQW-MWTRTKDXSA-N 1 2 464.031 3.999 50 0 JHAALO COc1ccc(-c2nc(C[NH+]3CCN(Cn4nc(C5CC5)n(C)c4=S)CC3)cs2)cc1 ZINC000084304515 569708997 /nfs/dbraw/zinc/70/89/97/569708997.db2.gz QTUZDHKEPUJBAL-UHFFFAOYSA-N 1 2 456.641 3.736 50 0 JHAALO O=C(NCC[NH+]1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1cccc2ccccc21 ZINC000035768282 569710075 /nfs/dbraw/zinc/71/00/75/569710075.db2.gz JZYCRHPXZOOUDI-UHFFFAOYSA-N 1 2 475.593 3.973 50 0 JHAALO Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000035769474 569710557 /nfs/dbraw/zinc/71/05/57/569710557.db2.gz LXLBFIDERJQEDR-UHFFFAOYSA-N 1 2 474.989 3.988 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](C)[N@@H+]([C@@H]1CC(=O)N(c3ccc(Br)cc3)C1=O)CC2 ZINC000035808526 569712064 /nfs/dbraw/zinc/71/20/64/569712064.db2.gz LQIOZJXJVQXFJG-FZKQIMNGSA-N 1 2 459.340 3.718 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](C)[N@H+]([C@@H]1CC(=O)N(c3ccc(Br)cc3)C1=O)CC2 ZINC000035808526 569712065 /nfs/dbraw/zinc/71/20/65/569712065.db2.gz LQIOZJXJVQXFJG-FZKQIMNGSA-N 1 2 459.340 3.718 50 0 JHAALO COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000035843273 569714275 /nfs/dbraw/zinc/71/42/75/569714275.db2.gz BKAMWRTYRYYJHZ-UHFFFAOYSA-N 1 2 454.958 3.985 50 0 JHAALO 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Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1 ZINC000022669058 525043213 /nfs/dbraw/zinc/04/32/13/525043213.db2.gz PHGXFCXASKNSOZ-KRWDZBQOSA-N 1 2 484.601 3.527 50 0 JHAALO COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 ZINC000016512076 525282408 /nfs/dbraw/zinc/28/24/08/525282408.db2.gz GNXPZTNCMQGVPS-YIXXDRMTSA-N 1 2 472.541 3.992 50 0 JHAALO COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 ZINC000016512076 525282419 /nfs/dbraw/zinc/28/24/19/525282419.db2.gz GNXPZTNCMQGVPS-YIXXDRMTSA-N 1 2 472.541 3.992 50 0 JHAALO COc1cccc(C[N@H+](C)CC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 ZINC000016558703 525912529 /nfs/dbraw/zinc/91/25/29/525912529.db2.gz FOQQGIQVVOTPGK-UHFFFAOYSA-N 1 2 480.030 3.984 50 0 JHAALO COc1cccc(C[N@@H+](C)CC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 ZINC000016558703 525912540 /nfs/dbraw/zinc/91/25/40/525912540.db2.gz FOQQGIQVVOTPGK-UHFFFAOYSA-N 1 2 480.030 3.984 50 0 JHAALO Cc1c2cc(C)ccc2oc1-c1noc(C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)n1 ZINC000065010251 525950725 /nfs/dbraw/zinc/95/07/25/525950725.db2.gz AOPPRAXLBZXEMW-UHFFFAOYSA-N 1 2 463.513 3.791 50 0 JHAALO COc1cccc(CN2C[C@H](OCC3CC3)C[N@H+](Cc3c[nH]nc3-c3ccccc3)CC2=O)c1 ZINC000014755927 525957111 /nfs/dbraw/zinc/95/71/11/525957111.db2.gz YWPSZUNXWOHDQG-RUZDIDTESA-N 1 2 460.578 3.725 50 0 JHAALO COc1cccc(CN2C[C@H](OCC3CC3)C[N@@H+](Cc3c[nH]nc3-c3ccccc3)CC2=O)c1 ZINC000014755927 525957117 /nfs/dbraw/zinc/95/71/17/525957117.db2.gz YWPSZUNXWOHDQG-RUZDIDTESA-N 1 2 460.578 3.725 50 0 JHAALO COc1cccc(CNC(=O)[C@@H]2CCCN(c3[nH]c4ccc(Br)cc4[nH+]3)C2)c1OC ZINC000033071340 525997738 /nfs/dbraw/zinc/99/77/38/525997738.db2.gz LYBVORZPAPTGRJ-OAHLLOKOSA-N 1 2 473.371 3.875 50 0 JHAALO COc1cccc(CO[C@@H]2CN(Cc3ccccn3)C(=O)C[N@H+](Cc3ccc4nsnc4c3)C2)c1 ZINC000014741124 526061362 /nfs/dbraw/zinc/06/13/62/526061362.db2.gz IAOZGMPPDKHAHD-QHCPKHFHSA-N 1 2 489.601 3.525 50 0 JHAALO COc1cccc(CO[C@@H]2CN(Cc3ccccn3)C(=O)C[N@@H+](Cc3ccc4nsnc4c3)C2)c1 ZINC000014741124 526061371 /nfs/dbraw/zinc/06/13/71/526061371.db2.gz IAOZGMPPDKHAHD-QHCPKHFHSA-N 1 2 489.601 3.525 50 0 JHAALO Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1CN1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022791444 526286984 /nfs/dbraw/zinc/28/69/84/526286984.db2.gz KYPGITNKKRHOGW-UHFFFAOYSA-N 1 2 484.859 3.940 50 0 JHAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc(OCc2cn3ccccc3n2)cc1 ZINC000023967707 526993113 /nfs/dbraw/zinc/99/31/13/526993113.db2.gz RVXQTRBSLPDRCW-RUZDIDTESA-N 1 2 456.546 3.717 50 0 JHAALO O=C1c2ccccc2C(=O)N1CC[NH+]1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1 ZINC000016524349 527129805 /nfs/dbraw/zinc/12/98/05/527129805.db2.gz LFWVBFXHUFJFRX-UHFFFAOYSA-N 1 2 497.418 3.991 50 0 JHAALO CCCn1c(C(=O)NCC[NH+]2CCOCC2)cc2cc(NC(=O)CCc3ccccc3)ccc21 ZINC000096276410 535584208 /nfs/dbraw/zinc/58/42/08/535584208.db2.gz RDMKXPWXJVMELK-UHFFFAOYSA-N 1 2 462.594 3.685 50 0 JHAALO CCc1nnc(N2CCN(c3[nH+]cnc4c3cnn4Cc3ccc(Cl)cc3Cl)CC2)s1 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DTGIDLUCNGUHNY-NRFANRHFSA-N 1 2 463.607 3.806 50 0 JHAALO CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O ZINC000009129007 554926661 /nfs/dbraw/zinc/92/66/61/554926661.db2.gz PWUFQBRCYMEWLU-FQEVSTJZSA-N 1 2 470.451 3.699 50 0 JHAALO CC[N@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O ZINC000009129007 554926663 /nfs/dbraw/zinc/92/66/63/554926663.db2.gz PWUFQBRCYMEWLU-FQEVSTJZSA-N 1 2 470.451 3.699 50 0 JHAALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)N[C@H](c1nccn1C)c1ccccc1 ZINC000009313676 555089401 /nfs/dbraw/zinc/08/94/01/555089401.db2.gz ZFTVVWMLBWMFAH-NRFANRHFSA-N 1 2 457.372 3.529 50 0 JHAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)N[C@H](c1nccn1C)c1ccccc1 ZINC000009313676 555089404 /nfs/dbraw/zinc/08/94/04/555089404.db2.gz ZFTVVWMLBWMFAH-NRFANRHFSA-N 1 2 457.372 3.529 50 0 JHAALO C[C@H](c1nnc(S[C@@H](C(=O)NC(N)=O)c2ccccc2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009396530 555158791 /nfs/dbraw/zinc/15/87/91/555158791.db2.gz JTQWCFAOQKYCAQ-OXQOHEQNSA-N 1 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Nc1ccc(-c2nnc(SCC(=O)N3CC[NH+](Cc4ccccc4)CC3)n2-c2ccccc2)cc1 ZINC000019913508 555539102 /nfs/dbraw/zinc/53/91/02/555539102.db2.gz CUUUXXBVCDOMEB-UHFFFAOYSA-N 1 2 484.629 3.953 50 0 JHAALO CC[C@@H](c1nnc(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)n1Cc1ccccc1)[NH+](C)C ZINC000010022272 555598096 /nfs/dbraw/zinc/59/80/96/555598096.db2.gz JVHQYOVAWAHRND-NRFANRHFSA-N 1 2 480.638 3.878 50 0 JHAALO O=C(CSCc1ccc(Br)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020102425 555634627 /nfs/dbraw/zinc/63/46/27/555634627.db2.gz KFHFEHGDVYIWGW-UHFFFAOYSA-N 1 2 463.397 3.755 50 0 JHAALO COc1ccc(S(=O)(=O)CCCC(=O)N(CC[NH+](C)C)c2nc3c(cccc3F)s2)cc1 ZINC000010218229 555650435 /nfs/dbraw/zinc/65/04/35/555650435.db2.gz JDIOIFAYWBJSDD-UHFFFAOYSA-N 1 2 479.599 3.593 50 0 JHAALO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2 ZINC000020113351 555651043 /nfs/dbraw/zinc/65/10/43/555651043.db2.gz NSZQTMSRJBVUPV-UHFFFAOYSA-N 1 2 477.989 3.570 50 0 JHAALO C[NH+](C)CCN(C(=O)CCCS(=O)(=O)c1ccc(F)cc1)c1nc2ccc(F)cc2s1 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1 2 462.516 3.527 50 0 JHAALO COC(=O)c1ccc(OC[C@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022916713 555970706 /nfs/dbraw/zinc/97/07/06/555970706.db2.gz PMRYANWRESAJAB-RUZDIDTESA-N 1 2 460.574 3.620 50 0 JHAALO C[C@@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CC[NH+](CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000022920153 555973657 /nfs/dbraw/zinc/97/36/57/555973657.db2.gz HOMYAHGTCQRRCA-AQNXPRMDSA-N 1 2 493.677 3.835 50 0 JHAALO CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)[N@@H+]3CCCN(CC(=O)N4CCCC4)CC3)ccc21 ZINC000022922060 555975785 /nfs/dbraw/zinc/97/57/85/555975785.db2.gz BDTBYDSKGKTRQV-OAQYLSRUSA-N 1 2 475.637 3.772 50 0 JHAALO CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)[N@H+]3CCCN(CC(=O)N4CCCC4)CC3)ccc21 ZINC000022922060 555975788 /nfs/dbraw/zinc/97/57/88/555975788.db2.gz BDTBYDSKGKTRQV-OAQYLSRUSA-N 1 2 475.637 3.772 50 0 JHAALO Cc1ccccc1NC(=O)Cc1nc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cs1 ZINC000022925484 555977441 /nfs/dbraw/zinc/97/74/41/555977441.db2.gz LYGZLHHGFNUARP-UHFFFAOYSA-N 1 2 464.591 3.679 50 0 JHAALO O=C(c1ccc2c(c1)OCCO2)N(CCC[NH+]1CCOCC1)c1nc2ccc(F)cc2s1 ZINC000022997715 555997225 /nfs/dbraw/zinc/99/72/25/555997225.db2.gz NWUJDLPHCZAASK-UHFFFAOYSA-N 1 2 457.527 3.576 50 0 JHAALO COc1cccc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3c(cc(F)cc3F)s2)c1OC ZINC000022997790 555997701 /nfs/dbraw/zinc/99/77/01/555997701.db2.gz OQZWKRIMOJBPDP-UHFFFAOYSA-N 1 2 477.533 3.961 50 0 JHAALO COc1ccc(C[N@@H+]2CCc3nc(N4CCN(c5ccccc5F)CC4)ncc3C2)cc1OC ZINC000015779711 555998211 /nfs/dbraw/zinc/99/82/11/555998211.db2.gz CFTSKDSZSHUCMT-UHFFFAOYSA-N 1 2 463.557 3.518 50 0 JHAALO COc1ccc(C[N@H+]2CCc3nc(N4CCN(c5ccccc5F)CC4)ncc3C2)cc1OC ZINC000015779711 555998214 /nfs/dbraw/zinc/99/82/14/555998214.db2.gz CFTSKDSZSHUCMT-UHFFFAOYSA-N 1 2 463.557 3.518 50 0 JHAALO O=C(NC[C@H](c1cccc2ccccc21)[NH+]1CCOCC1)C(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000023107667 556008815 /nfs/dbraw/zinc/00/88/15/556008815.db2.gz PVBSHQCIPMEADM-JOCHJYFZSA-N 1 2 487.478 3.867 50 0 JHAALO C[C@H](NC(=O)C(=O)NCc1ccccc1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000023181281 556027663 /nfs/dbraw/zinc/02/76/63/556027663.db2.gz DOGQODOQZZWGFG-YADARESESA-N 1 2 480.609 3.572 50 0 JHAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1 ZINC000023240778 556033288 /nfs/dbraw/zinc/03/32/88/556033288.db2.gz PIZDIUFTGDQDPC-UHFFFAOYSA-N 1 2 473.621 3.661 50 0 JHAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1 ZINC000023240778 556033291 /nfs/dbraw/zinc/03/32/91/556033291.db2.gz PIZDIUFTGDQDPC-UHFFFAOYSA-N 1 2 473.621 3.661 50 0 JHAALO O=C(CN1CC[NH+](CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)CC1)Nc1cccc(F)c1 ZINC000023248925 556034895 /nfs/dbraw/zinc/03/48/95/556034895.db2.gz NTVGVMVJCNVUHS-UHFFFAOYSA-N 1 2 484.591 3.882 50 0 JHAALO CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnc(COc3ccccc3F)n2-c2ccccc2)CC1 ZINC000023295890 556038728 /nfs/dbraw/zinc/03/87/28/556038728.db2.gz NSZAGOLPXDVZDX-GOSISDBHSA-N 1 2 469.586 3.630 50 0 JHAALO CC(=O)N[C@H](CC(C)C)C(=O)N1CC[NH+](Cc2ccc(-c3noc(-c4ccccc4)n3)cc2)CC1 ZINC000023333079 556043310 /nfs/dbraw/zinc/04/33/10/556043310.db2.gz SMCOWYBPELNQCB-XMMPIXPASA-N 1 2 475.593 3.599 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 ZINC000012559782 556050711 /nfs/dbraw/zinc/05/07/11/556050711.db2.gz RSRXXOHWAMZNDK-GOSISDBHSA-N 1 2 450.848 3.728 50 0 JHAALO Cc1ccc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2F)cc1S(=O)(=O)N1CCCCC1 ZINC000012560025 556051470 /nfs/dbraw/zinc/05/14/70/556051470.db2.gz OXYNTFIDQPCQRQ-JOCHJYFZSA-N 1 2 470.570 3.562 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1 ZINC000012569593 556072551 /nfs/dbraw/zinc/07/25/51/556072551.db2.gz QTSJDRCLHRZVKA-IBGZPJMESA-N 1 2 458.609 3.631 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[N@H+]1CCC[C@H]1c1nc2ccccc2s1 ZINC000012569593 556072554 /nfs/dbraw/zinc/07/25/54/556072554.db2.gz QTSJDRCLHRZVKA-IBGZPJMESA-N 1 2 458.609 3.631 50 0 JHAALO Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3)CC2)c1C ZINC000012573321 556074139 /nfs/dbraw/zinc/07/41/39/556074139.db2.gz JZOFXGNMZUGYLL-XMMPIXPASA-N 1 2 494.661 3.960 50 0 JHAALO COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000012579215 556078105 /nfs/dbraw/zinc/07/81/05/556078105.db2.gz NAFLQCQXZASWCV-UHFFFAOYSA-N 1 2 493.629 3.787 50 0 JHAALO Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)c1C ZINC000023565029 556078822 /nfs/dbraw/zinc/07/88/22/556078822.db2.gz JFFGTLDQODKZSY-UXHICEINSA-N 1 2 454.596 3.650 50 0 JHAALO Cc1ccc(-c2csc3ncn(CCC(=O)Nc4nc5c(s4)C[N@H+](C)CC5)c(=O)c23)cc1 ZINC000023609438 556080329 /nfs/dbraw/zinc/08/03/29/556080329.db2.gz HRINDCGSSPVQMP-UHFFFAOYSA-N 1 2 465.604 3.907 50 0 JHAALO Cc1ccc(-c2csc3ncn(CCC(=O)Nc4nc5c(s4)C[N@@H+](C)CC5)c(=O)c23)cc1 ZINC000023609438 556080333 /nfs/dbraw/zinc/08/03/33/556080333.db2.gz HRINDCGSSPVQMP-UHFFFAOYSA-N 1 2 465.604 3.907 50 0 JHAALO O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000023639550 556081072 /nfs/dbraw/zinc/08/10/72/556081072.db2.gz BVKGNKONOLYZNH-UHFFFAOYSA-N 1 2 490.069 3.792 50 0 JHAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[NH+](CCCc2nc(-c3cccs3)no2)CC1 ZINC000023704630 556084663 /nfs/dbraw/zinc/08/46/63/556084663.db2.gz WTSYNVPJSYTIIL-UHFFFAOYSA-N 1 2 486.541 3.756 50 0 JHAALO O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023787361 556088300 /nfs/dbraw/zinc/08/83/00/556088300.db2.gz CGZMCPRPBNWWGK-AREMUKBSSA-N 1 2 457.574 3.771 50 0 JHAALO O=C(CSc1ccccc1C(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)NCc1ccco1 ZINC000023909327 556100655 /nfs/dbraw/zinc/10/06/55/556100655.db2.gz FSBSTFOONJJZIF-UHFFFAOYSA-N 1 2 491.613 3.581 50 0 JHAALO CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)c1 ZINC000023956075 556104647 /nfs/dbraw/zinc/10/46/47/556104647.db2.gz AGJKHGUHTHPUBG-UHFFFAOYSA-N 1 2 493.629 3.664 50 0 JHAALO O=C(CSc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1)Nc1ccc2c(c1)CCC2 ZINC000023956200 556104900 /nfs/dbraw/zinc/10/49/00/556104900.db2.gz FRAQYFIXXGDOJU-UHFFFAOYSA-N 1 2 481.597 3.636 50 0 JHAALO Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1S(=O)(=O)Nc1ccc(F)cc1 ZINC000023956344 556105234 /nfs/dbraw/zinc/10/52/34/556105234.db2.gz SJXBRGWDDJJELF-UHFFFAOYSA-N 1 2 497.592 3.697 50 0 JHAALO O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023983754 556111780 /nfs/dbraw/zinc/11/17/80/556111780.db2.gz GMSRGSRTZQRSIZ-UHFFFAOYSA-N 1 2 488.592 3.905 50 0 JHAALO Cc1cc(C(=O)C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)n1C[C@H]1CCCO1 ZINC000012911637 556130696 /nfs/dbraw/zinc/13/06/96/556130696.db2.gz FNLRKWYLOLIACO-OAQYLSRUSA-N 1 2 467.566 3.546 50 0 JHAALO CCCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C([n+]2ccc(C)cc2)C(=O)N(C(C)C)C1=O ZINC000016571067 556143698 /nfs/dbraw/zinc/14/36/98/556143698.db2.gz WXCCIPOYGWLLPG-UHFFFAOYSA-O 1 2 465.961 3.925 50 0 JHAALO CCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C([n+]2cccc(CC)c2)C(=O)N(C(C)C)C1=O ZINC000016571115 556143815 /nfs/dbraw/zinc/14/38/15/556143815.db2.gz NOMZJHLDNZIPPZ-UHFFFAOYSA-O 1 2 465.961 3.789 50 0 JHAALO COc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4ccc(F)cc4)c3=O)=C([n+]3ccc(C)cc3)C2=O)cc1 ZINC000016571087 556143824 /nfs/dbraw/zinc/14/38/24/556143824.db2.gz ZQTVOLSGHWBDFX-UHFFFAOYSA-O 1 2 485.495 3.572 50 0 JHAALO Cc1cc(S(N)(=O)=O)cc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)c1C ZINC000012926068 556144346 /nfs/dbraw/zinc/14/43/46/556144346.db2.gz GDHULPHBQJTKQG-HSZRJFAPSA-N 1 2 455.605 3.599 50 0 JHAALO Cc1cc(S(N)(=O)=O)cc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)c1C ZINC000012926068 556144351 /nfs/dbraw/zinc/14/43/51/556144351.db2.gz GDHULPHBQJTKQG-HSZRJFAPSA-N 1 2 455.605 3.599 50 0 JHAALO O=C(COc1ccc(Br)cc1Br)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000012986971 556180806 /nfs/dbraw/zinc/18/08/06/556180806.db2.gz VPVSGVXQPMYTRO-SFHVURJKSA-N 1 2 498.215 3.780 50 0 JHAALO CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1 ZINC000025329873 556209100 /nfs/dbraw/zinc/20/91/00/556209100.db2.gz IJSGKZVREUCNLZ-FMIVXFBMSA-N 1 2 475.614 3.983 50 0 JHAALO COc1cc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1NC(C)=O ZINC000025746947 556231940 /nfs/dbraw/zinc/23/19/40/556231940.db2.gz IXOSELYONCMZRC-UHFFFAOYSA-N 1 2 479.602 3.750 50 0 JHAALO CC(C)(CNC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2)[NH+]1CCOCC1 ZINC000013037830 556233163 /nfs/dbraw/zinc/23/31/63/556233163.db2.gz IYDKALFXEWQSRN-UHFFFAOYSA-N 1 2 485.694 3.704 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000025819707 556237244 /nfs/dbraw/zinc/23/72/44/556237244.db2.gz DEKDODJLBBYQQW-QHCPKHFHSA-N 1 2 468.985 3.642 50 0 JHAALO O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCc1cc[nH+]c(N2CCCC2)c1 ZINC000026000875 556239969 /nfs/dbraw/zinc/23/99/69/556239969.db2.gz ALVZFBSJAJWGKY-KRWDZBQOSA-N 1 2 450.486 3.820 50 0 JHAALO C[C@H](c1nnc(SCC(=O)N[C@H]2CCOc3ccccc32)n1-c1ccc(F)cc1)[NH+](C)C ZINC000027441780 556278433 /nfs/dbraw/zinc/27/84/33/556278433.db2.gz CKPKXXLRZATXBS-BEFAXECRSA-N 1 2 455.559 3.761 50 0 JHAALO Cc1c([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(c3cccc[nH+]3)CC2)c2ccccc2n1C ZINC000018148996 556294363 /nfs/dbraw/zinc/29/43/63/556294363.db2.gz DXSAMQYWVIRFCF-MUUNZHRXSA-N 1 2 479.584 3.776 50 0 JHAALO Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CC[NH+](CCOc4ccccc4)CC3)cc2)c1C ZINC000018826737 556324178 /nfs/dbraw/zinc/32/41/78/556324178.db2.gz NKMMRAMZLQTWRS-UHFFFAOYSA-N 1 2 493.629 3.941 50 0 JHAALO O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013127018 556342307 /nfs/dbraw/zinc/34/23/07/556342307.db2.gz USZSYXGCOFXKSF-ZEQRLZLVSA-N 1 2 493.554 3.540 50 0 JHAALO O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)N1CCN(c2cccc[nH+]2)CC1 ZINC000013127951 556345136 /nfs/dbraw/zinc/34/51/36/556345136.db2.gz HNBJPBGRCBZFFR-HXUWFJFHSA-N 1 2 499.040 3.613 50 0 JHAALO COc1ccc([C@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c2[nH+]ccn2C)cc1 ZINC000029133193 556347706 /nfs/dbraw/zinc/34/77/06/556347706.db2.gz GSBNUFLXIGAMPN-QHCPKHFHSA-N 1 2 476.558 3.749 50 0 JHAALO C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1 ZINC000029453262 556351839 /nfs/dbraw/zinc/35/18/39/556351839.db2.gz HUQJXTVJBUDSPV-MRXNPFEDSA-N 1 2 484.482 3.642 50 0 JHAALO O=C(c1ccc2c(c1)OCC(=O)N2)N1CC[NH+](Cc2ccc(-c3cccc(F)c3)s2)CC1 ZINC000030181195 556364317 /nfs/dbraw/zinc/36/43/17/556364317.db2.gz YZSUCXZXLSPZDC-UHFFFAOYSA-N 1 2 451.523 3.843 50 0 JHAALO O=S(=O)(c1ccccc1C(F)(F)F)N1CC[NH+](CCCc2nc(-c3cccs3)no2)CC1 ZINC000030593009 556368106 /nfs/dbraw/zinc/36/81/06/556368106.db2.gz MXPXCSKUBQIHCD-UHFFFAOYSA-N 1 2 486.541 3.756 50 0 JHAALO COC[C@@H](C)Nc1ncnc2sc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c(C)c21 ZINC000019799097 556376145 /nfs/dbraw/zinc/37/61/45/556376145.db2.gz HPNGGIUNDZOUEW-RUJXFNLJSA-N 1 2 465.623 3.918 50 0 JHAALO CCC(=O)OCC[NH+]1CCN(CC(=O)N2CCC[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000031274163 556395193 /nfs/dbraw/zinc/39/51/93/556395193.db2.gz BAHNEGRJJMDAIL-QHCPKHFHSA-N 1 2 485.575 3.794 50 0 JHAALO COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCn3cc[nH+]c3)nn1-c1ccc(C)cc1)C2 ZINC000031807964 556405249 /nfs/dbraw/zinc/40/52/49/556405249.db2.gz MUUOHXMAHXOHMQ-UHFFFAOYSA-N 1 2 457.534 3.786 50 0 JHAALO Cc1ccccc1Nc1nc(N)nc(CN2CC[NH+]([C@@H](C)c3nc4ccccc4s3)CC2)n1 ZINC000032759563 556487823 /nfs/dbraw/zinc/48/78/23/556487823.db2.gz KZDKCTSBGGCNTF-KRWDZBQOSA-N 1 2 460.611 3.994 50 0 JHAALO C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCN(Cc2cn3ccccc3n2)CC1 ZINC000032853689 556511277 /nfs/dbraw/zinc/51/12/77/556511277.db2.gz INIPXAVABPKFGB-QFIPXVFZSA-N 1 2 453.590 3.746 50 0 JHAALO CCCCc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000032910565 556534391 /nfs/dbraw/zinc/53/43/91/556534391.db2.gz FMHFIHIIGHHIOV-KDURUIRLSA-N 1 2 484.622 3.816 50 0 JHAALO O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc21)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000023508286 563020188 /nfs/dbraw/zinc/02/01/88/563020188.db2.gz ZBCONQPPSGNGCK-NTEUORMPSA-N 1 2 464.569 3.916 50 0 JHAALO Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000032962455 563109845 /nfs/dbraw/zinc/10/98/45/563109845.db2.gz WDBPKASOGHJQDI-CZNRWDAFSA-N 1 2 469.651 3.546 50 0 JHAALO Cc1cc(C)c(S(=O)(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)c(C)c1 ZINC000056896333 569592313 /nfs/dbraw/zinc/59/23/13/569592313.db2.gz UCRLWRIXZNOJLU-RUZDIDTESA-N 1 2 464.635 3.849 50 0 JHAALO CCn1c(C[N@@H+]2CCC[C@H]2c2cc(OC)ccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000057273970 569595439 /nfs/dbraw/zinc/59/54/39/569595439.db2.gz BZSKYYHDDGTNBR-NRFANRHFSA-N 1 2 472.611 3.661 50 0 JHAALO CCn1c(C[N@H+]2CCC[C@H]2c2cc(OC)ccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000057273970 569595441 /nfs/dbraw/zinc/59/54/41/569595441.db2.gz BZSKYYHDDGTNBR-NRFANRHFSA-N 1 2 472.611 3.661 50 0 JHAALO COc1cccc(N2CC[NH+](CC(=O)N3CCC(c4nc5ccccc5s4)CC3)CC2)c1 ZINC000057312677 569596308 /nfs/dbraw/zinc/59/63/08/569596308.db2.gz PMJOXDINOGGBMC-UHFFFAOYSA-N 1 2 450.608 3.833 50 0 JHAALO COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)C[NH+]2CCN(c3ccccc3O)CC2)cc1 ZINC000057364046 569599388 /nfs/dbraw/zinc/59/93/88/569599388.db2.gz UREJGIBFPKDZKB-AREMUKBSSA-N 1 2 470.573 3.901 50 0 JHAALO O=C(NCc1cn2ccccc2[nH+]1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000008724470 569599752 /nfs/dbraw/zinc/59/97/52/569599752.db2.gz YUUCLTBLTSSXGV-UHFFFAOYSA-N 1 2 466.950 3.669 50 0 JHAALO Cc1ccccc1Nc1nc(N)nc(CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)n1 ZINC000008725957 569600516 /nfs/dbraw/zinc/60/05/16/569600516.db2.gz OIPKYNJPQMACFZ-UHFFFAOYSA-N 1 2 473.610 3.975 50 0 JHAALO CCNC(=O)NC(=O)[C@@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)c1ccccc1 ZINC000008727613 569601109 /nfs/dbraw/zinc/60/11/09/569601109.db2.gz YIGAJTNEYDGOIN-NRFANRHFSA-N 1 2 464.595 3.542 50 0 JHAALO CCn1c(=O)c(C(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)c(N)n(Cc2ccccc2)c1=O ZINC000062585369 569611932 /nfs/dbraw/zinc/61/19/32/569611932.db2.gz MKOMHOBDMQJXAA-UHFFFAOYSA-N 1 2 482.584 3.546 50 0 JHAALO COc1cc(S(=O)(=O)N2CCN(c3cc(C)[nH+]c(Nc4ccc(C)cc4)n3)CC2)c(C)cc1C ZINC000064800652 569631413 /nfs/dbraw/zinc/63/14/13/569631413.db2.gz YDKLVBQXABDJCE-UHFFFAOYSA-N 1 2 481.622 3.973 50 0 JHAALO Cc1cccc(CN(C(=O)c2ccccc2)c2ccc(CC(=O)NCC[NH+]3CCOCC3)cc2)c1 ZINC000034675469 569641082 /nfs/dbraw/zinc/64/10/82/569641082.db2.gz KNAHSLVBIPKCIL-UHFFFAOYSA-N 1 2 471.601 3.833 50 0 JHAALO CN(C)c1nc(N2CCN(c3ccc(F)cc3)CC2)[nH+]c2c1CN(C(=O)c1ccccc1Cl)CC2 ZINC000034678643 569642516 /nfs/dbraw/zinc/64/25/16/569642516.db2.gz ORLIWFLSQHICKO-UHFFFAOYSA-N 1 2 495.002 3.860 50 0 JHAALO COCC[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4cccc(F)c4)cc3)n2)CC1 ZINC000034717193 569652084 /nfs/dbraw/zinc/65/20/84/569652084.db2.gz YQLIKOHYXVCHBD-UHFFFAOYSA-N 1 2 455.555 3.932 50 0 JHAALO O=C(NCC[NH+]1CCOCC1)c1cccc(Nc2c(-c3ccc(Cl)cc3)nc3cnccn32)c1 ZINC000065322631 569674690 /nfs/dbraw/zinc/67/46/90/569674690.db2.gz YKSAFFJQXWBQLN-UHFFFAOYSA-N 1 2 476.968 3.855 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl ZINC000067204998 569677597 /nfs/dbraw/zinc/67/75/97/569677597.db2.gz GLNWDABUGCMRPC-XMMPIXPASA-N 1 2 483.012 3.950 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 ZINC000067286028 569683775 /nfs/dbraw/zinc/68/37/75/569683775.db2.gz YXUKEIRGUFWUND-XMMPIXPASA-N 1 2 484.547 3.575 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@H]1c1ccccc1OC ZINC000067287439 569684592 /nfs/dbraw/zinc/68/45/92/569684592.db2.gz RNMBDLZEMRJVDN-VWLOTQADSA-N 1 2 463.578 3.821 50 0 JHAALO O=C(CC1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000035512041 569698431 /nfs/dbraw/zinc/69/84/31/569698431.db2.gz MPZNVKSZWYDRBH-UHFFFAOYSA-N 1 2 465.985 3.807 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccccc3F)CC2)cc1 ZINC000035888156 569721212 /nfs/dbraw/zinc/72/12/12/569721212.db2.gz BJKQPBFBOCBGSX-UHFFFAOYSA-N 1 2 454.571 3.643 50 0 JHAALO Cc1ncc(CN2CC[NH+](Cc3ccccn3)CC2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc21 ZINC000095476320 569724371 /nfs/dbraw/zinc/72/43/71/569724371.db2.gz ZZNDQIUIFDBDEZ-UHFFFAOYSA-N 1 2 484.556 3.851 50 0 JHAALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)COC)CC2)c1Cc1c(F)cccc1Cl ZINC000095540844 569726456 /nfs/dbraw/zinc/72/64/56/569726456.db2.gz WKAZGCLGDCTOAH-UHFFFAOYSA-N 1 2 462.997 3.916 50 0 JHAALO CCc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCOCC4)cc(C)[nH+]3)cc2)cc1 ZINC000095851180 569729091 /nfs/dbraw/zinc/72/90/91/569729091.db2.gz CPDCKQXQNUFGEJ-UHFFFAOYSA-N 1 2 453.568 3.728 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3SC)c2)CC1 ZINC000095924692 569729768 /nfs/dbraw/zinc/72/97/68/569729768.db2.gz HSRQTYJHSDXOLR-UHFFFAOYSA-N 1 2 454.017 3.640 50 0 JHAALO COc1cccc(C(=O)N(CCN2CCOCC2)Cc2[nH+]ccn2Cc2c(C)cc(C)cc2C)c1 ZINC000035979764 569741664 /nfs/dbraw/zinc/74/16/64/569741664.db2.gz BFTLKNMGCRPNHL-UHFFFAOYSA-N 1 2 476.621 3.840 50 0 JHAALO CC[C@H](C)CN1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2 ZINC000036027375 569751020 /nfs/dbraw/zinc/75/10/20/569751020.db2.gz HYNQCYBMJFPYKX-CVDCTZTESA-N 1 2 490.069 3.910 50 0 JHAALO CCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(N(CC)CC)cc(C)[nH+]3)o2)CC1 ZINC000036038911 569752510 /nfs/dbraw/zinc/75/25/10/569752510.db2.gz SHFTZXOHONJZMD-UHFFFAOYSA-N 1 2 460.600 3.932 50 0 JHAALO CC[C@@H](C(=O)N1CC[NH+]([C@H](C(=O)NCCc2ccccn2)C2CCCC2)CC1)c1ccccc1 ZINC000036251436 569758551 /nfs/dbraw/zinc/75/85/51/569758551.db2.gz YNPBHYPOVOOSMJ-FTJBHMTQSA-N 1 2 462.638 3.637 50 0 JHAALO O=C(NC[C@@H]1CCCO1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000036254012 569758599 /nfs/dbraw/zinc/75/85/99/569758599.db2.gz XACQBYRPZHRNEQ-GHTZIAJQSA-N 1 2 468.425 3.605 50 0 JHAALO COc1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)cc1OC ZINC000036311856 569759702 /nfs/dbraw/zinc/75/97/02/569759702.db2.gz RTXDALPPSNOLDS-XMMPIXPASA-N 1 2 469.557 3.798 50 0 JHAALO C[C@@H]1CCCCN1c1onc(-c2ccccc2)c1CN(CC[NH+]1CCOCC1)C(=O)C1CC1 ZINC000036312735 569760281 /nfs/dbraw/zinc/76/02/81/569760281.db2.gz NSAMZWGEIIFBOL-HXUWFJFHSA-N 1 2 452.599 3.791 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)N2N=C(c3ccccc3F)C[C@H]2c2ccc(OC)cc2OC)C1 ZINC000036343190 569766199 /nfs/dbraw/zinc/76/61/99/569766199.db2.gz WUDYAHKJXAZZGG-KOSHJBKYSA-N 1 2 497.567 3.796 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)N2N=C(c3ccccc3F)C[C@H]2c2ccc(OC)cc2OC)C1 ZINC000036343190 569766200 /nfs/dbraw/zinc/76/62/00/569766200.db2.gz WUDYAHKJXAZZGG-KOSHJBKYSA-N 1 2 497.567 3.796 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)c(OC)c3)C[C@@H]2c2ccc(C)cc2)CC1 ZINC000036343471 569766342 /nfs/dbraw/zinc/76/63/42/569766342.db2.gz DZAQZLYMWZCEKW-XMMPIXPASA-N 1 2 493.604 3.965 50 0 JHAALO CC[C@@H]1S[C@H](c2ccc(F)cc2)N(CC[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)C1=O ZINC000037264202 569782041 /nfs/dbraw/zinc/78/20/41/569782041.db2.gz ALHUMBKQPRMEJY-XUZZJYLKSA-N 1 2 459.562 3.775 50 0 JHAALO CC[C@H]1S[C@H](c2ccc(F)cc2)N(CC[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)C1=O ZINC000037264201 569782052 /nfs/dbraw/zinc/78/20/52/569782052.db2.gz ALHUMBKQPRMEJY-ZJSXRUAMSA-N 1 2 459.562 3.775 50 0 JHAALO O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)NCCCn1nnc2ccccc21 ZINC000039413148 569809727 /nfs/dbraw/zinc/80/97/27/569809727.db2.gz NYGSMFCWQCWPHQ-VWLOTQADSA-N 1 2 459.525 3.713 50 0 JHAALO O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)NCCCn1nnc2ccccc21 ZINC000039413148 569809728 /nfs/dbraw/zinc/80/97/28/569809728.db2.gz NYGSMFCWQCWPHQ-VWLOTQADSA-N 1 2 459.525 3.713 50 0 JHAALO CCOc1ccc(NC(C)=O)cc1S(=O)(=O)N1CC[NH+](Cc2csc3ccccc23)CC1 ZINC000040017370 569813888 /nfs/dbraw/zinc/81/38/88/569813888.db2.gz VIDCZQMGFGTZOQ-UHFFFAOYSA-N 1 2 473.620 3.765 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccccc2F)C1 ZINC000105007849 569850091 /nfs/dbraw/zinc/85/00/91/569850091.db2.gz YDQPQQRDSQHKLV-WZONZLPQSA-N 1 2 455.505 3.918 50 0 JHAALO 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/nfs/dbraw/zinc/12/49/43/195124943.db2.gz GUJLSPWQOBAINF-INIZCTEOSA-N 1 2 456.349 3.972 50 0 JHAALO O=C(CSc1ccc2ccccc2c1)OCC(=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000012795905 195135980 /nfs/dbraw/zinc/13/59/80/195135980.db2.gz RYKZOYSGUVJPBF-UHFFFAOYSA-N 1 2 464.587 3.698 50 0 JHAALO O=C(CSc1nnc(-c2cccs2)n1C1CC1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000012872227 195164204 /nfs/dbraw/zinc/16/42/04/195164204.db2.gz QFSHYJHOLQIHPX-UHFFFAOYSA-N 1 2 469.636 3.582 50 0 JHAALO COc1ccc(OC)c(NC(=O)C[N@@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 ZINC000012875868 195166123 /nfs/dbraw/zinc/16/61/23/195166123.db2.gz DCMWCKJZWLJEKS-UHFFFAOYSA-N 1 2 472.895 3.922 50 0 JHAALO COc1ccc(OC)c(NC(=O)C[N@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 ZINC000012875868 195166126 /nfs/dbraw/zinc/16/61/26/195166126.db2.gz DCMWCKJZWLJEKS-UHFFFAOYSA-N 1 2 472.895 3.922 50 0 JHAALO CCOc1ccc(C[NH+]2CCN(C(=O)c3cc(OC)c(Br)c(OC)c3)CC2)cc1 ZINC000021476389 195302587 /nfs/dbraw/zinc/30/25/87/195302587.db2.gz BDQSPYMZEKAJMV-UHFFFAOYSA-N 1 2 463.372 3.823 50 0 JHAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000059785031 195412596 /nfs/dbraw/zinc/41/25/96/195412596.db2.gz XLMSKOQEWNCEEK-WUFINQPMSA-N 1 2 498.602 3.601 50 0 JHAALO Cc1nn(C)c(Cl)c1/C=C\C(=O)NC[C@@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCOCC1 ZINC000096298167 130052682 /nfs/dbraw/zinc/05/26/82/130052682.db2.gz CNLVCSPBFGXYJM-ZEVQVBBLSA-N 1 2 456.896 3.604 50 0 JHAALO CC(=O)c1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(F)cc2)CC3)c1 ZINC000033028771 518429742 /nfs/dbraw/zinc/42/97/42/518429742.db2.gz UHZUMUJYJZQOQJ-UHFFFAOYSA-N 1 2 466.538 3.813 50 0 JHAALO CC(=O)c1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(F)cc2)CC3)c1 ZINC000033028771 518429747 /nfs/dbraw/zinc/42/97/47/518429747.db2.gz UHZUMUJYJZQOQJ-UHFFFAOYSA-N 1 2 466.538 3.813 50 0 JHAALO CC(C)/C=C/CNc1cc(C(=O)NCc2cn3ccccc3[nH+]2)cc(S(=O)(=O)NC(C)C)c1 ZINC000014747878 519385961 /nfs/dbraw/zinc/38/59/61/519385961.db2.gz XUHCRXJIMUTKRZ-BQYQJAHWSA-N 1 2 469.611 3.575 50 0 JHAALO 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COC(=O)c1ccccc1S(=O)(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000025398184 522289378 /nfs/dbraw/zinc/28/93/78/522289378.db2.gz AIBLKBPSIVNMSP-UHFFFAOYSA-N 1 2 450.560 3.569 50 0 JHAALO CN(C)c1[nH+]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=O)Cc1cccs1)OCO3 ZINC000014956066 522336444 /nfs/dbraw/zinc/33/64/44/522336444.db2.gz ZEFHUYZTYADYSM-SFHVURJKSA-N 1 2 453.564 3.841 50 0 JHAALO CCn1c(C)[nH+]c2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NCCc3ccccn3)c21 ZINC000012246670 523145689 /nfs/dbraw/zinc/14/56/89/523145689.db2.gz WWTBDHCHCGZDNB-UHFFFAOYSA-N 1 2 463.563 3.533 50 0 JHAALO COc1ccc(CCNC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc(C)c3)CC2)cc1 ZINC000036255637 523967377 /nfs/dbraw/zinc/96/73/77/523967377.db2.gz DHGOSZMQFAOBHP-SANMLTNESA-N 1 2 463.622 3.679 50 0 JHAALO CC[C@H](C)NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1=O ZINC000014989348 524001942 /nfs/dbraw/zinc/00/19/42/524001942.db2.gz AGRCEXGSDUTCFW-FQTAANOTSA-N 1 2 490.648 3.963 50 0 JHAALO 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O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000010036673 555603055 /nfs/dbraw/zinc/60/30/55/555603055.db2.gz DXUGNGICAPOWJI-UHFFFAOYSA-N 1 2 488.592 3.833 50 0 JHAALO COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000020171372 555680852 /nfs/dbraw/zinc/68/08/52/555680852.db2.gz CVCSOOLOPJVYPU-RUDMXATFSA-N 1 2 490.423 3.816 50 0 JHAALO O=S1(=O)CC[C@H]([NH+]2CCN(c3cc(-c4nc5ccccc5s4)c4ccccc4n3)CC2)C1 ZINC000014112727 555691040 /nfs/dbraw/zinc/69/10/40/555691040.db2.gz NJXBKVZNONONLT-KRWDZBQOSA-N 1 2 464.616 3.821 50 0 JHAALO CC[C@@H](C)n1cc(C(=O)N2CC[NH+](Cc3cccs3)CC2)c(=O)c(C(=O)N2CCCCCC2)c1 ZINC000020212503 555706023 /nfs/dbraw/zinc/70/60/23/555706023.db2.gz PCQLWLIAJKKTCO-HXUWFJFHSA-N 1 2 484.666 3.855 50 0 JHAALO O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Br)c2)N1CCC[NH+]1CCOCC1 ZINC000020219621 555715220 /nfs/dbraw/zinc/71/52/20/555715220.db2.gz QKZPYXKFGNXOEG-OAQYLSRUSA-N 1 2 483.362 3.823 50 0 JHAALO CSc1nc2c(sc3nc(C)c4c(c32)CC(C)(C)OC4)c(NCC[NH+]2CCOCC2)n1 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ZINC000020565955 555820124 /nfs/dbraw/zinc/82/01/24/555820124.db2.gz TZLXUEMZBFSFTR-QZGNXELUSA-N 1 2 473.529 3.902 50 0 JHAALO O=C(c1cccs1)[C@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000020565955 555820126 /nfs/dbraw/zinc/82/01/26/555820126.db2.gz TZLXUEMZBFSFTR-QZGNXELUSA-N 1 2 473.529 3.902 50 0 JHAALO Cc1[nH+]c2ccccn2c1CN(C)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O ZINC000011788058 555822226 /nfs/dbraw/zinc/82/22/26/555822226.db2.gz ZZXWQFPHLCNORM-RUZDIDTESA-N 1 2 498.505 3.869 50 0 JHAALO COc1cccc(CN2C(=O)N(CCC(C)C)C3(CC[NH+](Cc4nccs4)CC3)C2=O)c1 ZINC000014537906 555827295 /nfs/dbraw/zinc/82/72/95/555827295.db2.gz QQTRMNBTXXJFLV-UHFFFAOYSA-N 1 2 456.612 3.997 50 0 JHAALO NC(=O)NCc1ccc(C(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022185778 555882762 /nfs/dbraw/zinc/88/27/62/555882762.db2.gz CSILMKVPFMTHCK-UHFFFAOYSA-N 1 2 464.516 3.681 50 0 JHAALO CC1CC[NH+](Cc2csc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccco3)n2)CC1 ZINC000022291521 555918266 /nfs/dbraw/zinc/91/82/66/555918266.db2.gz FDGZITJKIIYZHZ-HXUWFJFHSA-N 1 2 452.580 3.948 50 0 JHAALO Cn1cc[nH+]c1[C@@H]1CCCCN1C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O ZINC000012150883 555923141 /nfs/dbraw/zinc/92/31/41/555923141.db2.gz FFHKTSZCRLRIKF-FIPFOOKPSA-N 1 2 470.573 3.858 50 0 JHAALO C[C@@]1(C(=O)NC2CCCCCCC2)Cn2c3ccsc3cc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000015672902 555930917 /nfs/dbraw/zinc/93/09/17/555930917.db2.gz ZFEIGCUMEVDFFV-SANMLTNESA-N 1 2 486.682 3.869 50 0 JHAALO C[NH+](C)CCN(C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccccc2s1 ZINC000012342193 555954636 /nfs/dbraw/zinc/95/46/36/555954636.db2.gz UMAKOKZLFGVFIC-UHFFFAOYSA-N 1 2 452.001 3.708 50 0 JHAALO Cc1ccc(C)c(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000022851679 555958280 /nfs/dbraw/zinc/95/82/80/555958280.db2.gz ZYKYJZGRABNWNL-DEOSSOPVSA-N 1 2 493.629 3.874 50 0 JHAALO COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2cccs2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000022907992 555965247 /nfs/dbraw/zinc/96/52/47/555965247.db2.gz WZFWZFTYPYHSNC-FQEVSTJZSA-N 1 2 458.605 3.843 50 0 JHAALO COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2cccs2)[N@H+]2CCc3ccccc3C2)c1 ZINC000022907992 555965248 /nfs/dbraw/zinc/96/52/48/555965248.db2.gz WZFWZFTYPYHSNC-FQEVSTJZSA-N 1 2 458.605 3.843 50 0 JHAALO O=C1CCc2cc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc3c2N1CC3 ZINC000022908353 555965681 /nfs/dbraw/zinc/96/56/81/555965681.db2.gz FQIQYSBDQNXDEK-UHFFFAOYSA-N 1 2 487.625 3.618 50 0 JHAALO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccc3F)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 ZINC000022909924 555967047 /nfs/dbraw/zinc/96/70/47/555967047.db2.gz GVFFMJWHNQICHQ-RUZDIDTESA-N 1 2 480.584 3.547 50 0 JHAALO O=C(CCCN1c2ccccc2Sc2ncccc2C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000015736079 555982997 /nfs/dbraw/zinc/98/29/97/555982997.db2.gz IPAFAZFSBYLKMV-UHFFFAOYSA-N 1 2 459.575 3.717 50 0 JHAALO Cn1c(=S)n(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1[C@H]1COc2ccccc2O1 ZINC000022934692 555986913 /nfs/dbraw/zinc/98/69/13/555986913.db2.gz AHSKFRNIPMBQAK-OAQYLSRUSA-N 1 2 472.014 3.892 50 0 JHAALO Cc1oc(-c2ccc(C(=O)N3CCC(C)CC3)cc2)nc1C[NH+]1CCN(c2ncccn2)CC1 ZINC000015774951 555993144 /nfs/dbraw/zinc/99/31/44/555993144.db2.gz CUEWYKZKJYXAKG-UHFFFAOYSA-N 1 2 460.582 3.634 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1 ZINC000012536059 556008953 /nfs/dbraw/zinc/00/89/53/556008953.db2.gz POGAFOTWHQXJCI-DHZHZOJOSA-N 1 2 491.613 3.967 50 0 JHAALO Cc1ccc(Nc2cc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)[nH+]c(C)n2)cc1 ZINC000015838336 556021589 /nfs/dbraw/zinc/02/15/89/556021589.db2.gz VUEWJJAYQMXZIG-UHFFFAOYSA-N 1 2 455.518 3.906 50 0 JHAALO CNC(=O)c1ccc(C[N@H+](CC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)Cc2ccco2)cc1 ZINC000023186197 556029458 /nfs/dbraw/zinc/02/94/58/556029458.db2.gz PNZWOWLAVLDRPL-HHHXNRCGSA-N 1 2 491.588 3.926 50 0 JHAALO CNC(=O)c1ccc(C[N@@H+](CC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)Cc2ccco2)cc1 ZINC000023186197 556029460 /nfs/dbraw/zinc/02/94/60/556029460.db2.gz PNZWOWLAVLDRPL-HHHXNRCGSA-N 1 2 491.588 3.926 50 0 JHAALO CNC(=O)c1ccc(C[N@H+](CC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)Cc2ccco2)cc1 ZINC000023186194 556029476 /nfs/dbraw/zinc/02/94/76/556029476.db2.gz PNZWOWLAVLDRPL-MHZLTWQESA-N 1 2 491.588 3.926 50 0 JHAALO CNC(=O)c1ccc(C[N@@H+](CC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)Cc2ccco2)cc1 ZINC000023186194 556029477 /nfs/dbraw/zinc/02/94/77/556029477.db2.gz PNZWOWLAVLDRPL-MHZLTWQESA-N 1 2 491.588 3.926 50 0 JHAALO C[C@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OCCCO3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012558475 556047925 /nfs/dbraw/zinc/04/79/25/556047925.db2.gz LAVVQIPSINPCCS-OAHLLOKOSA-N 1 2 471.558 3.921 50 0 JHAALO COc1cc(CNC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)ccc1OCc1ccccc1 ZINC000012565371 556062390 /nfs/dbraw/zinc/06/23/90/556062390.db2.gz LKHUWKLWKYRNBF-UHFFFAOYSA-N 1 2 463.553 3.852 50 0 JHAALO CCn1cc(/C=C(\NC(=O)c2ccccc2OC)C(=O)NCCCn2cc[nH+]c2)c2ccccc21 ZINC000015936419 556074091 /nfs/dbraw/zinc/07/40/91/556074091.db2.gz DDMSAAGSSXCUKH-QJOMJCCJSA-N 1 2 471.561 3.844 50 0 JHAALO CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3F)CC2)cc1 ZINC000012574767 556075002 /nfs/dbraw/zinc/07/50/02/556075002.db2.gz KXIMPJYLEUSMLV-DEOSSOPVSA-N 1 2 498.624 3.989 50 0 JHAALO COC(=O)C1CC[NH+]([C@H](c2ccc(OC)cc2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000023666930 556082577 /nfs/dbraw/zinc/08/25/77/556082577.db2.gz UYCJMVPGDLNRDB-GOSISDBHSA-N 1 2 468.535 3.739 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3cccs3)CC2)cc1F ZINC000023737890 556086899 /nfs/dbraw/zinc/08/68/99/556086899.db2.gz DAGYQHMYMVAIHK-QFIPXVFZSA-N 1 2 481.593 3.581 50 0 JHAALO O=C(C1CC[NH+](CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)CC1)N1CCCCCC1 ZINC000023866979 556095555 /nfs/dbraw/zinc/09/55/55/556095555.db2.gz AZDIWIGGHVWSJI-GDLZYMKVSA-N 1 2 488.632 3.749 50 0 JHAALO C[N@@H+](Cc1ccc2c(c1)OCCO2)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O ZINC000023955607 556103686 /nfs/dbraw/zinc/10/36/86/556103686.db2.gz VWBBYFCLATXFNW-UHFFFAOYSA-N 1 2 471.557 3.623 50 0 JHAALO C[N@H+](Cc1ccc2c(c1)OCCO2)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O ZINC000023955607 556103687 /nfs/dbraw/zinc/10/36/87/556103687.db2.gz VWBBYFCLATXFNW-UHFFFAOYSA-N 1 2 471.557 3.623 50 0 JHAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1cn(Cc2ccccc2)nc1-c1cccnc1 ZINC000023955631 556104064 /nfs/dbraw/zinc/10/40/64/556104064.db2.gz PMKAMJRPSUAGRL-UHFFFAOYSA-N 1 2 467.573 3.756 50 0 JHAALO CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1 ZINC000023956434 556105257 /nfs/dbraw/zinc/10/52/57/556105257.db2.gz PSICSXZNQWQVLR-UHFFFAOYSA-N 1 2 497.592 3.983 50 0 JHAALO O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1C[NH+]1CCOCC1)OCc1ccccc1 ZINC000012737297 556106215 /nfs/dbraw/zinc/10/62/15/556106215.db2.gz WDRGGKZWLOMZJC-MHZLTWQESA-N 1 2 487.600 3.673 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C[NH+]3CCOCC3)c3ccccc3)cc2)cc1 ZINC000023968018 556108048 /nfs/dbraw/zinc/10/80/48/556108048.db2.gz SGAPEUHRFIHXML-SANMLTNESA-N 1 2 493.629 3.623 50 0 JHAALO O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023983138 556110727 /nfs/dbraw/zinc/11/07/27/556110727.db2.gz RKCWXCMSFZZYSN-UHFFFAOYSA-N 1 2 484.629 3.825 50 0 JHAALO C[C@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)C1=O ZINC000012799237 556114302 /nfs/dbraw/zinc/11/43/02/556114302.db2.gz QYGCRTRHBWZUST-HSZRJFAPSA-N 1 2 481.424 3.833 50 0 JHAALO Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(Cc2ccc(F)cc2)C1=O ZINC000016571049 556143811 /nfs/dbraw/zinc/14/38/11/556143811.db2.gz RIHRZATYLJHTIU-UHFFFAOYSA-O 1 2 487.486 3.698 50 0 JHAALO Cc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(C2CCCCC2)C1=O ZINC000016571167 556143931 /nfs/dbraw/zinc/14/39/31/556143931.db2.gz ASEPVSWLPSFPCF-UHFFFAOYSA-O 1 2 457.554 3.860 50 0 JHAALO O=C(CN1CC[NH+](Cc2csc3ccccc23)CC1)Nc1ccccc1S(=O)(=O)C(F)F ZINC000024829007 556157181 /nfs/dbraw/zinc/15/71/81/556157181.db2.gz MSVYAVLOLHZFEZ-UHFFFAOYSA-N 1 2 479.574 3.654 50 0 JHAALO COc1cc(C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccccc3F)CC2)cc(OC)c1OC ZINC000016943348 556181590 /nfs/dbraw/zinc/18/15/90/556181590.db2.gz RZSVQOUDTRXGEK-HSZRJFAPSA-N 1 2 494.567 3.540 50 0 JHAALO COc1ccc(Cn2c(C)cc(O)c([C@H](c3cccnc3)[NH+]3CCN(c4ccccn4)CC3)c2=O)cc1 ZINC000016993489 556197705 /nfs/dbraw/zinc/19/77/05/556197705.db2.gz ZLNNTTHHBLFGDU-NDEPHWFRSA-N 1 2 497.599 3.621 50 0 JHAALO O=C([C@H]1CCCN(c2cnccn2)C1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013020302 556211202 /nfs/dbraw/zinc/21/12/02/556211202.db2.gz ROELIZIVPOPYDI-QFIPXVFZSA-N 1 2 477.559 3.905 50 0 JHAALO COc1ccccc1C[N@H+](C)[C@@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000013022235 556212117 /nfs/dbraw/zinc/21/21/17/556212117.db2.gz FOVBIYMQPQAXRP-KRWDZBQOSA-N 1 2 480.030 3.982 50 0 JHAALO COc1ccccc1C[N@@H+](C)[C@@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000013022235 556212120 /nfs/dbraw/zinc/21/21/20/556212120.db2.gz FOVBIYMQPQAXRP-KRWDZBQOSA-N 1 2 480.030 3.982 50 0 JHAALO CC[C@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000025520943 556218998 /nfs/dbraw/zinc/21/89/98/556218998.db2.gz ZQARLSGAXHWRNN-MHECFPHRSA-N 1 2 485.028 3.704 50 0 JHAALO C[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000027537644 556294314 /nfs/dbraw/zinc/29/43/14/556294314.db2.gz PZWOKYBLBUSGPR-FQEVSTJZSA-N 1 2 454.014 3.968 50 0 JHAALO O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)N1CCN(c2cccc[nH+]2)CC1 ZINC000013127950 556345158 /nfs/dbraw/zinc/34/51/58/556345158.db2.gz HNBJPBGRCBZFFR-FQEVSTJZSA-N 1 2 499.040 3.613 50 0 JHAALO O=C(c1cc(Cl)c2c(c1)OCCO2)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000029285033 556350111 /nfs/dbraw/zinc/35/01/11/556350111.db2.gz GNCGKLWKSNBGMG-UHFFFAOYSA-N 1 2 456.848 3.968 50 0 JHAALO O=C(CSc1nnc2c(n1)Nc1ccccc1S2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013129747 556353637 /nfs/dbraw/zinc/35/36/37/556353637.db2.gz QMFLNBFWXBXZDE-UHFFFAOYSA-N 1 2 450.593 3.516 50 0 JHAALO COc1cccc(OCC[NH+]2CCN(C(=O)c3cc4cc(Cl)cc(Cl)c4oc3=O)CC2)c1 ZINC000019620028 556357903 /nfs/dbraw/zinc/35/79/03/556357903.db2.gz KUMAOYOIILCFQS-UHFFFAOYSA-N 1 2 477.344 3.945 50 0 JHAALO CC(=O)N1CC[NH+]([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000019811033 556381899 /nfs/dbraw/zinc/38/18/99/556381899.db2.gz XIDNPQUXDMYGQB-BJKOFHAPSA-N 1 2 469.994 3.732 50 0 JHAALO Cc1ccc(-c2noc(-c3ccc(OCC(=O)N4CCN(c5cccc[nH+]5)CC4)cc3)n2)cc1 ZINC000032578868 556445842 /nfs/dbraw/zinc/44/58/42/556445842.db2.gz BPFQKXLTHKVPCN-UHFFFAOYSA-N 1 2 455.518 3.835 50 0 JHAALO COc1ccccc1[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1[nH+]ccn1C ZINC000032842401 556508387 /nfs/dbraw/zinc/50/83/87/556508387.db2.gz ROSSRHNQQKCVJF-YCRPNKLZSA-N 1 2 472.467 3.706 50 0 JHAALO O=C(Cc1csc(-c2ccco2)n1)N1CC[NH+](CCCc2nc(-c3cccs3)no2)CC1 ZINC000032909610 556532813 /nfs/dbraw/zinc/53/28/13/556532813.db2.gz DCMJPCZJEZQZCO-UHFFFAOYSA-N 1 2 469.592 3.834 50 0 JHAALO 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ZINC000020449462 521782122 /nfs/dbraw/zinc/78/21/22/521782122.db2.gz VDALXTBDHKMBKK-UHFFFAOYSA-N 1 2 472.463 3.690 50 0 JHAALO COCCn1c(C)cc(O)c([C@H](c2cccc(F)c2)[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000022697714 522063985 /nfs/dbraw/zinc/06/39/85/522063985.db2.gz FBIVUBNRMWJQSQ-VWLOTQADSA-N 1 2 469.532 3.699 50 0 JHAALO COc1cc(CCC(=O)Nc2c3ccccc3oc2C(=O)N2CC[NH+](Cc3ccccc3)CC2)on1 ZINC000020464659 522326402 /nfs/dbraw/zinc/32/64/02/522326402.db2.gz RDVJZINXCOBMNG-UHFFFAOYSA-N 1 2 488.544 3.959 50 0 JHAALO CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CC[NH+](C/C=C\c3ccccc3)CC2)c1 ZINC000033677691 523651519 /nfs/dbraw/zinc/65/15/19/523651519.db2.gz IJSGKZVREUCNLZ-XFXZXTDPSA-N 1 2 475.614 3.983 50 0 JHAALO COc1ccc(C)cc1NC(=O)CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2 ZINC000012415609 523826593 /nfs/dbraw/zinc/82/65/93/523826593.db2.gz DEMMWYXDMYTLIF-UHFFFAOYSA-N 1 2 450.564 3.788 50 0 JHAALO COc1ccc(C)cc1NC(=O)CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2 ZINC000012415609 523826597 /nfs/dbraw/zinc/82/65/97/523826597.db2.gz DEMMWYXDMYTLIF-UHFFFAOYSA-N 1 2 450.564 3.788 50 0 JHAALO CC[C@H](C)CN1C(=O)[C@H]([C@@H](C)CC)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2 ZINC000036028167 523879818 /nfs/dbraw/zinc/87/98/18/523879818.db2.gz UNXMLIPKWHVGRA-ZWOKBUDYSA-N 1 2 456.052 3.713 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(Cl)ccc3N3CCCCC3)c2)CC1 ZINC000012521893 523916993 /nfs/dbraw/zinc/91/69/93/523916993.db2.gz GJPDUENJIYIFDO-UHFFFAOYSA-N 1 2 477.030 3.519 50 0 JHAALO COc1ccc(CCNC(=O)[C@H]2CCCN(c3[nH]c4ccc(Br)cc4[nH+]3)C2)cc1OC ZINC000033071269 523967121 /nfs/dbraw/zinc/96/71/21/523967121.db2.gz YEZHIYIIEJSSRT-INIZCTEOSA-N 1 2 487.398 3.918 50 0 JHAALO COc1ccc(C[NH+]2CCN(Cc3nc(C(=O)Nc4cc(C)ccc4F)co3)CC2)c(OC)c1OC ZINC000034678205 524033209 /nfs/dbraw/zinc/03/32/09/524033209.db2.gz RIRZKSWVNUNQOY-UHFFFAOYSA-N 1 2 498.555 3.718 50 0 JHAALO C[C@@H](C(=O)N(C)c1ccccc1)[NH+]1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 ZINC000022785696 524089872 /nfs/dbraw/zinc/08/98/72/524089872.db2.gz WKCKAXZSRLWRAG-KRWDZBQOSA-N 1 2 493.658 3.882 50 0 JHAALO Cc1ccc(C)c(CN(CC[NH+]2CCOCC2)Cc2nc(C(=O)NCc3ccccc3)co2)c1 ZINC000036082829 524097806 /nfs/dbraw/zinc/09/78/06/524097806.db2.gz PMXSCDUCLGCYEP-UHFFFAOYSA-N 1 2 462.594 3.556 50 0 JHAALO COc1ccc(NC(=O)N2CC[NH+]([C@H](C(=O)NCCc3ccccc3OC)C3CCCC3)CC2)cc1 ZINC000036310638 524548639 /nfs/dbraw/zinc/54/86/39/524548639.db2.gz JCHCLHXQXQAWKL-SANMLTNESA-N 1 2 494.636 3.771 50 0 JHAALO COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@H](C)NS(=O)(=O)c2ccccc2)CC1 ZINC000036370308 524562907 /nfs/dbraw/zinc/56/29/07/524562907.db2.gz CSEFYVKZPKHWJA-CYFREDJKSA-N 1 2 471.648 3.987 50 0 JHAALO Cc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)c3ccc(Br)o3)cc2)[nH+]1 ZINC000033078166 525084564 /nfs/dbraw/zinc/08/45/64/525084564.db2.gz HMQNLKKDFCHXOF-UHFFFAOYSA-N 1 2 458.316 3.973 50 0 JHAALO COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 ZINC000016512071 525443173 /nfs/dbraw/zinc/44/31/73/525443173.db2.gz GNXPZTNCMQGVPS-KCWPFWIISA-N 1 2 472.541 3.992 50 0 JHAALO COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 ZINC000016512071 525443180 /nfs/dbraw/zinc/44/31/80/525443180.db2.gz GNXPZTNCMQGVPS-KCWPFWIISA-N 1 2 472.541 3.992 50 0 JHAALO CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000016637185 525550275 /nfs/dbraw/zinc/55/02/75/525550275.db2.gz HUTPBNVZNOZLTD-GOSISDBHSA-N 1 2 467.422 3.589 50 0 JHAALO C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)C1=O ZINC000011768130 525616207 /nfs/dbraw/zinc/61/62/07/525616207.db2.gz KYWUSYITLPYFTP-KRWDZBQOSA-N 1 2 462.575 3.844 50 0 JHAALO C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)C1=O ZINC000011768130 525616220 /nfs/dbraw/zinc/61/62/20/525616220.db2.gz KYWUSYITLPYFTP-KRWDZBQOSA-N 1 2 462.575 3.844 50 0 JHAALO Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc32)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000036107538 525852173 /nfs/dbraw/zinc/85/21/73/525852173.db2.gz BKZHNQONRCDVMT-UHFFFAOYSA-N 1 2 489.601 3.991 50 0 JHAALO C[C@H](C(=O)NC1CC1)[NH+]1CCN(Cn2nc(-c3ccc(F)cc3)n(-c3ccc(F)cc3)c2=S)CC1 ZINC000022809057 526024417 /nfs/dbraw/zinc/02/44/17/526024417.db2.gz NYBGONVQMCHUBK-QGZVFWFLSA-N 1 2 498.603 3.591 50 0 JHAALO C[C@@H](c1nc2ccccc2s1)[NH+]1CCN(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)CC1 ZINC000029115415 526176722 /nfs/dbraw/zinc/17/67/22/526176722.db2.gz STEILYVHTLWFOH-FQEVSTJZSA-N 1 2 491.661 3.852 50 0 JHAALO O=C(CCCc1nc2cccnc2n1Cc1ccc(F)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033072846 526467010 /nfs/dbraw/zinc/46/70/10/526467010.db2.gz KGQOZJOEDVPJPU-UHFFFAOYSA-N 1 2 458.541 3.685 50 0 JHAALO O=C(c1ccc(Cl)cc1)c1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000022608849 526677978 /nfs/dbraw/zinc/67/79/78/526677978.db2.gz UJUJILUOONPSPU-QFIPXVFZSA-N 1 2 451.954 3.528 50 0 JHAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 ZINC000022793903 526774034 /nfs/dbraw/zinc/77/40/34/526774034.db2.gz ICACCDSJYQFNAW-HXUWFJFHSA-N 1 2 478.574 3.565 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(Cl)cc1)CC2)NCCc1ccccc1 ZINC000021810341 527055701 /nfs/dbraw/zinc/05/57/01/527055701.db2.gz SFPWSYNFJPXHPW-UHFFFAOYSA-N 1 2 469.010 3.845 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(Cl)cc1)CC2)NCCc1ccccc1 ZINC000021810341 527055706 /nfs/dbraw/zinc/05/57/06/527055706.db2.gz SFPWSYNFJPXHPW-UHFFFAOYSA-N 1 2 469.010 3.845 50 0 JHAALO COc1cc2c(c(OC)c1OC)-c1ccc(NCCCn3cc[nH+]c3)c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000008740291 554642463 /nfs/dbraw/zinc/64/24/63/554642463.db2.gz DVBUMXMQLULEMR-OAQYLSRUSA-N 1 2 492.576 3.562 50 0 biogenic JHAALO COc1ccc(CN2C(SCc3ccccc3Cl)=[NH+][C@@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000008991486 554852592 /nfs/dbraw/zinc/85/25/92/554852592.db2.gz OFHRDHVLNFOBBR-QZTJIDSGSA-N 1 2 467.012 3.628 50 0 JHAALO COc1ccc(C)cc1C[NH+]1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1 ZINC000009117710 554907354 /nfs/dbraw/zinc/90/73/54/554907354.db2.gz GUZPQKLXACWYTL-UHFFFAOYSA-N 1 2 493.917 3.939 50 0 JHAALO CCn1c(C[N@@H+]2CCc3sccc3[C@H]2C2CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009217636 554986296 /nfs/dbraw/zinc/98/62/96/554986296.db2.gz CEQMWFZBSMKEED-XMMPIXPASA-N 1 2 486.663 3.648 50 0 JHAALO CCn1c(C[N@H+]2CCc3sccc3[C@H]2C2CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009217636 554986300 /nfs/dbraw/zinc/98/63/00/554986300.db2.gz CEQMWFZBSMKEED-XMMPIXPASA-N 1 2 486.663 3.648 50 0 JHAALO CC(C)n1ncc2c1nc(-c1ccccc1)cc2C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000009376585 555137508 /nfs/dbraw/zinc/13/75/08/555137508.db2.gz LNWZDMXKRQLJTO-UHFFFAOYSA-N 1 2 456.550 3.841 50 0 JHAALO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(-c3c[nH]c[nH+]3)cc1)n2C ZINC000009412701 555179470 /nfs/dbraw/zinc/17/94/70/555179470.db2.gz HJKFBZWKCDPGLU-UHFFFAOYSA-N 1 2 480.594 3.565 50 0 JHAALO NS(=O)(=O)c1ccc(CCNc2cc(-c3ccccc3)c3cc4c(cc3[nH+]2)OCCO4)cc1 ZINC000013149940 555354119 /nfs/dbraw/zinc/35/41/19/555354119.db2.gz ZQUJAUQDMIWOMU-UHFFFAOYSA-N 1 2 461.543 3.975 50 0 JHAALO C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)N1CC(=O)Nc2ccccc21 ZINC000009596270 555412746 /nfs/dbraw/zinc/41/27/46/555412746.db2.gz SGNUHVVLWFRGIU-QGZVFWFLSA-N 1 2 494.596 3.858 50 0 JHAALO CC1=[NH+]N(Cc2ccc(Cl)cc2)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C1 ZINC000009707513 555430631 /nfs/dbraw/zinc/43/06/31/555430631.db2.gz BHUUHQKNFLEANW-UHFFFAOYSA-N 1 2 483.359 3.648 50 0 JHAALO Cc1ccc(S(=O)(=O)CCC(=O)N(CC[NH+](C)C)c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009707979 555432113 /nfs/dbraw/zinc/43/21/13/555432113.db2.gz CRZFVZODTMFWSU-UHFFFAOYSA-N 1 2 459.637 3.980 50 0 JHAALO O=C(CSc1nnc(-c2c[nH]c3ccccc32)n1C1CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009713184 555438763 /nfs/dbraw/zinc/43/87/63/555438763.db2.gz ZQEKBTMRLARCKK-UHFFFAOYSA-N 1 2 459.579 3.597 50 0 JHAALO C[C@@H](c1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009713698 555440723 /nfs/dbraw/zinc/44/07/23/555440723.db2.gz AATHJKFTDAPNQH-CVEARBPZSA-N 1 2 482.585 3.885 50 0 JHAALO COc1ccc(-c2nc3cnccn3c2NCc2ccc3c(c2)OCO3)cc1C[NH+]1CCOCC1 ZINC000013564800 555500145 /nfs/dbraw/zinc/50/01/45/555500145.db2.gz ANUXWLKJBBGWNJ-UHFFFAOYSA-N 1 2 473.533 3.578 50 0 JHAALO O=c1c2ccccc2nnn1CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(Cl)cc1 ZINC000009783769 555505310 /nfs/dbraw/zinc/50/53/10/555505310.db2.gz PUPRZNHPNFCEEV-UHFFFAOYSA-N 1 2 467.986 3.761 50 0 JHAALO O=C(c1ccco1)N1CCC[C@@H](COc2ccc(CN3CC[NH+](Cc4cccnc4)CC3)cc2)C1 ZINC000019839711 555508255 /nfs/dbraw/zinc/50/82/55/555508255.db2.gz NSIAAZVNDKCGPN-RUZDIDTESA-N 1 2 474.605 3.924 50 0 JHAALO CCCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019897799 555533248 /nfs/dbraw/zinc/53/32/48/555533248.db2.gz YAGGHIRXZPAECI-XMMPIXPASA-N 1 2 480.536 3.988 50 0 JHAALO Cc1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)C[C@H](c1cccs1)C2 ZINC000019913652 555539162 /nfs/dbraw/zinc/53/91/62/555539162.db2.gz IWVSKRTUBMHEDQ-GOSISDBHSA-N 1 2 462.575 3.810 50 0 JHAALO C[N@H+](CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)Cc1ccccc1N1CCOCC1 ZINC000009847648 555549214 /nfs/dbraw/zinc/54/92/14/555549214.db2.gz PPVWJOZFMPZEFN-UHFFFAOYSA-N 1 2 472.589 3.524 50 0 JHAALO C[N@@H+](CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)Cc1ccccc1N1CCOCC1 ZINC000009847648 555549218 /nfs/dbraw/zinc/54/92/18/555549218.db2.gz PPVWJOZFMPZEFN-UHFFFAOYSA-N 1 2 472.589 3.524 50 0 JHAALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000019998014 555577501 /nfs/dbraw/zinc/57/75/01/555577501.db2.gz GLFQAQLGVSGYSG-VMPITWQZSA-N 1 2 466.969 3.877 50 0 JHAALO O=S(=O)(c1nc(-c2ccccc2)oc1NCCCn1cc[nH+]c1)c1ccc2c(c1)OCCO2 ZINC000013692500 555587040 /nfs/dbraw/zinc/58/70/40/555587040.db2.gz WUVDJRZJCKBXEJ-UHFFFAOYSA-N 1 2 466.519 3.644 50 0 JHAALO CCCCOc1ccc(N2C(=O)C[C@H](N3CC[NH+](Cc4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000020029068 555604555 /nfs/dbraw/zinc/60/45/55/555604555.db2.gz HJPXCSRSCQXCKE-QHCPKHFHSA-N 1 2 455.986 3.969 50 0 JHAALO O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O ZINC000010050376 555607389 /nfs/dbraw/zinc/60/73/89/555607389.db2.gz ANDWNFHBERJWHG-QFIPXVFZSA-N 1 2 460.555 3.631 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[N@@H+]1CCN(c2cccc(OC)c2)[C@@H](C)C1 ZINC000013764232 555612886 /nfs/dbraw/zinc/61/28/86/555612886.db2.gz VLTZVNFGOYQYFR-KRWDZBQOSA-N 1 2 480.565 3.511 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[N@H+]1CCN(c2cccc(OC)c2)[C@@H](C)C1 ZINC000013764232 555612888 /nfs/dbraw/zinc/61/28/88/555612888.db2.gz VLTZVNFGOYQYFR-KRWDZBQOSA-N 1 2 480.565 3.511 50 0 JHAALO O=C(NCCc1c[nH+]c[nH]1)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1 ZINC000013961297 555665628 /nfs/dbraw/zinc/66/56/28/555665628.db2.gz LWRVLFUCGIDNAK-UHFFFAOYSA-N 1 2 468.361 3.885 50 0 JHAALO O=C(NCCc1c[nH]c[nH+]1)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1 ZINC000013961297 555665632 /nfs/dbraw/zinc/66/56/32/555665632.db2.gz LWRVLFUCGIDNAK-UHFFFAOYSA-N 1 2 468.361 3.885 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000020214256 555709454 /nfs/dbraw/zinc/70/94/54/555709454.db2.gz XYSCFKMPFKUIBS-MHECFPHRSA-N 1 2 466.557 3.516 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000020214256 555709457 /nfs/dbraw/zinc/70/94/57/555709457.db2.gz XYSCFKMPFKUIBS-MHECFPHRSA-N 1 2 466.557 3.516 50 0 JHAALO CCOC(=O)C1C(C[N@@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)=NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000020214256 555709458 /nfs/dbraw/zinc/70/94/58/555709458.db2.gz XYSCFKMPFKUIBS-MHECFPHRSA-N 1 2 466.557 3.516 50 0 JHAALO CCOC(=O)C1C(C[N@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)=NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000020214256 555709461 /nfs/dbraw/zinc/70/94/61/555709461.db2.gz XYSCFKMPFKUIBS-MHECFPHRSA-N 1 2 466.557 3.516 50 0 JHAALO O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Br)c2)N1CCC[NH+]1CCOCC1 ZINC000020219620 555715229 /nfs/dbraw/zinc/71/52/29/555715229.db2.gz QKZPYXKFGNXOEG-NRFANRHFSA-N 1 2 483.362 3.823 50 0 JHAALO Cc1nn(-c2ccc(C)cc2)c(C)c1NC(=O)C[NH+]1CCC(C(=O)N2CCCCCC2)CC1 ZINC000014185215 555726626 /nfs/dbraw/zinc/72/66/26/555726626.db2.gz WTHNPYAYLMXGDV-UHFFFAOYSA-N 1 2 451.615 3.851 50 0 JHAALO Cc1ccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000010656453 555730663 /nfs/dbraw/zinc/73/06/63/555730663.db2.gz LHGJMYPUGFXGPK-QFIPXVFZSA-N 1 2 470.570 3.562 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CN1C(=O)N[C@H](Cc3ccccc3)C1=O)CC2 ZINC000014241713 555743078 /nfs/dbraw/zinc/74/30/78/555743078.db2.gz ZNYUEEITDACMDS-BVAGGSTKSA-N 1 2 471.557 3.772 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CN1C(=O)N[C@H](Cc3ccccc3)C1=O)CC2 ZINC000014241713 555743080 /nfs/dbraw/zinc/74/30/80/555743080.db2.gz ZNYUEEITDACMDS-BVAGGSTKSA-N 1 2 471.557 3.772 50 0 JHAALO CCOC(=O)C1C(C[N@H+](Cc2ccco2)C2CCCC2)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000020284023 555753541 /nfs/dbraw/zinc/75/35/41/555753541.db2.gz ISDIKRADOJLYJB-QHCPKHFHSA-N 1 2 483.565 3.913 50 0 JHAALO CCOC(=O)C1C(C[N@@H+](Cc2ccco2)C2CCCC2)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000020284023 555753542 /nfs/dbraw/zinc/75/35/42/555753542.db2.gz ISDIKRADOJLYJB-QHCPKHFHSA-N 1 2 483.565 3.913 50 0 JHAALO CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020308093 555764103 /nfs/dbraw/zinc/76/41/03/555764103.db2.gz SZRSPVRQWMDKEK-QHCPKHFHSA-N 1 2 466.509 3.598 50 0 JHAALO COc1ccc2c(c1)oc1c(c2=O)[C@H](c2ccc(OC(C)C)cc2)N(CCC[NH+]2CCOCC2)C1=O ZINC000020308344 555764513 /nfs/dbraw/zinc/76/45/13/555764513.db2.gz CZXGNLRJFUJHJP-VWLOTQADSA-N 1 2 492.572 3.856 50 0 JHAALO CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000014357022 555796413 /nfs/dbraw/zinc/79/64/13/555796413.db2.gz XEOFTODUMOLQCC-VWLOTQADSA-N 1 2 479.621 3.812 50 0 JHAALO O=C(CCNC(=O)c1ccc(Br)cc1)Nc1nc(C[NH+]2CCCCC2)cs1 ZINC000014524377 555816478 /nfs/dbraw/zinc/81/64/78/555816478.db2.gz ZRUKJWOWMAGJSY-UHFFFAOYSA-N 1 2 451.390 3.650 50 0 JHAALO CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(=O)[nH]c(=O)n(-c2cccc3ccccc32)c1O ZINC000020567754 555821033 /nfs/dbraw/zinc/82/10/33/555821033.db2.gz JOOSAZBIXBGRCQ-DEOSSOPVSA-N 1 2 452.514 3.833 50 0 JHAALO CC[N@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(=O)[nH]c(=O)n(-c2cccc3ccccc32)c1O ZINC000020567754 555821038 /nfs/dbraw/zinc/82/10/38/555821038.db2.gz JOOSAZBIXBGRCQ-DEOSSOPVSA-N 1 2 452.514 3.833 50 0 JHAALO CSc1ccc(C[C@@]2(CCC(=O)N(C)Cc3c(C)[nH+]c4ccccn43)CCC(=O)N2)cc1 ZINC000011840868 555833572 /nfs/dbraw/zinc/83/35/72/555833572.db2.gz AAZPZCMPGPYJCY-VWLOTQADSA-N 1 2 450.608 3.995 50 0 JHAALO Cc1noc(C)c1CO[C@H]1CN(CC(C)C)C(=O)C[N@@H+](Cc2c[nH]nc2-c2ccccc2)C1 ZINC000014542970 555833925 /nfs/dbraw/zinc/83/39/25/555833925.db2.gz KFWTYRXJHGVSKV-JOCHJYFZSA-N 1 2 451.571 3.567 50 0 JHAALO Cc1noc(C)c1CO[C@H]1CN(CC(C)C)C(=O)C[N@H+](Cc2c[nH]nc2-c2ccccc2)C1 ZINC000014542970 555833929 /nfs/dbraw/zinc/83/39/29/555833929.db2.gz KFWTYRXJHGVSKV-JOCHJYFZSA-N 1 2 451.571 3.567 50 0 JHAALO O=c1nc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[nH]c2scc(-c3cccs3)c21 ZINC000022037803 555865290 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UWCKYWIZDKVBEM-NRFANRHFSA-N 1 2 462.569 3.736 50 0 JHAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)N1CC[NH+](CC)CC1)S2 ZINC000022854447 555960885 /nfs/dbraw/zinc/96/08/85/555960885.db2.gz XVMMCMDIXNSDSF-INIZCTEOSA-N 1 2 450.406 3.548 50 0 JHAALO COc1ccc(C[NH+]2CCN([C@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)cc1F ZINC000022919172 555972872 /nfs/dbraw/zinc/97/28/72/555972872.db2.gz ZDCPHPKEQUJUJA-HXUWFJFHSA-N 1 2 454.590 3.969 50 0 JHAALO COc1ccc(CN2CC[NH+]([C@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)cc1F ZINC000022919172 555972874 /nfs/dbraw/zinc/97/28/74/555972874.db2.gz ZDCPHPKEQUJUJA-HXUWFJFHSA-N 1 2 454.590 3.969 50 0 JHAALO Cc1nn(-c2cccc(C)c2)c(-n2cccc2)c1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015731263 555974500 /nfs/dbraw/zinc/97/45/00/555974500.db2.gz MJZUXEFNUIULJO-UHFFFAOYSA-N 1 2 483.572 3.967 50 0 JHAALO Cc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)sc2c1 ZINC000022997559 555997170 /nfs/dbraw/zinc/99/71/70/555997170.db2.gz LXKZYFRIAXNRIL-UHFFFAOYSA-N 1 2 453.564 3.745 50 0 JHAALO COc1ccc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)nc21 ZINC000022997895 555997687 /nfs/dbraw/zinc/99/76/87/555997687.db2.gz LCKIVDWLEUNLGF-OAQYLSRUSA-N 1 2 483.590 3.509 50 0 JHAALO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc21)[NH+]1CCOCC1 ZINC000023107717 556008872 /nfs/dbraw/zinc/00/88/72/556008872.db2.gz LMOXAAKPAZRCSU-QHCPKHFHSA-N 1 2 451.954 3.930 50 0 JHAALO CC(C)n1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)c1 ZINC000023108693 556009563 /nfs/dbraw/zinc/00/95/63/556009563.db2.gz VUNYSOZCDKSCBU-UHFFFAOYSA-N 1 2 473.552 3.817 50 0 JHAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1 ZINC000012539851 556013394 /nfs/dbraw/zinc/01/33/94/556013394.db2.gz JZLHPMZTBPLHIC-GOSISDBHSA-N 1 2 474.586 3.915 50 0 JHAALO COc1cccc(C[N@H+](C)CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1OC ZINC000012550528 556031645 /nfs/dbraw/zinc/03/16/45/556031645.db2.gz XICUARVYSVVPRP-UHFFFAOYSA-N 1 2 483.590 3.599 50 0 JHAALO COc1cccc(C[N@@H+](C)CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1OC ZINC000012550528 556031649 /nfs/dbraw/zinc/03/16/49/556031649.db2.gz XICUARVYSVVPRP-UHFFFAOYSA-N 1 2 483.590 3.599 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2)c1ccc(Cl)cc1 ZINC000012559048 556049244 /nfs/dbraw/zinc/04/92/44/556049244.db2.gz LTQXODHUFBUSTF-QHCPKHFHSA-N 1 2 487.025 3.527 50 0 JHAALO O=C(NC[C@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000015882603 556056978 /nfs/dbraw/zinc/05/69/78/556056978.db2.gz WZGTUAXERORRAO-JOCHJYFZSA-N 1 2 452.917 3.728 50 0 JHAALO O=C(NC[C@H](c1cccnc1)[N@H+]1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000015882603 556056981 /nfs/dbraw/zinc/05/69/81/556056981.db2.gz WZGTUAXERORRAO-JOCHJYFZSA-N 1 2 452.917 3.728 50 0 JHAALO C[C@H](c1ccc(S(N)(=O)=O)cc1)[N@H+](C)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 ZINC000012569668 556072793 /nfs/dbraw/zinc/07/27/93/556072793.db2.gz AQQOFIYVJFEJHR-DNVCBOLYSA-N 1 2 488.660 3.828 50 0 JHAALO C[C@H](c1ccc(S(N)(=O)=O)cc1)[N@@H+](C)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 ZINC000012569668 556072796 /nfs/dbraw/zinc/07/27/96/556072796.db2.gz AQQOFIYVJFEJHR-DNVCBOLYSA-N 1 2 488.660 3.828 50 0 JHAALO O=c1cc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccc(Br)cc2o1 ZINC000023469118 556073439 /nfs/dbraw/zinc/07/34/39/556073439.db2.gz XVALCEWCDLKSCJ-UHFFFAOYSA-N 1 2 457.324 3.602 50 0 JHAALO O=c1cc(C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(Br)cc2o1 ZINC000023469118 556073446 /nfs/dbraw/zinc/07/34/46/556073446.db2.gz XVALCEWCDLKSCJ-UHFFFAOYSA-N 1 2 457.324 3.602 50 0 JHAALO CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(F)cc3)CC2)cc1 ZINC000012574445 556074624 /nfs/dbraw/zinc/07/46/24/556074624.db2.gz QSDZVDVMRRURIY-XMMPIXPASA-N 1 2 498.624 3.989 50 0 JHAALO Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3cccc(F)c3)CC2)c(C)c1 ZINC000012577973 556076937 /nfs/dbraw/zinc/07/69/37/556076937.db2.gz LIYFQYHWGCHJSX-HSZRJFAPSA-N 1 2 498.624 3.791 50 0 JHAALO Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(F)cc3)CC2)c(C)c1 ZINC000012578186 556077447 /nfs/dbraw/zinc/07/74/47/556077447.db2.gz FEVMKNMPIMXREO-HSZRJFAPSA-N 1 2 498.624 3.791 50 0 JHAALO Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N[C@@H](C[NH+]3CCOCC3)c3ccccc3)c2)c1 ZINC000023967604 556106976 /nfs/dbraw/zinc/10/69/76/556106976.db2.gz HFBMIDOHEYMEBM-VWLOTQADSA-N 1 2 479.602 3.599 50 0 JHAALO Fc1ccc(-c2nnc(SCc3cc(-c4ccco4)on3)n2CC[NH+]2CCOCC2)cc1 ZINC000023982533 556110036 /nfs/dbraw/zinc/11/00/36/556110036.db2.gz AFJCABXFWVFRCL-UHFFFAOYSA-N 1 2 455.515 3.957 50 0 JHAALO Cc1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1S(=O)(=O)N(C)C ZINC000012911270 556130132 /nfs/dbraw/zinc/13/01/32/556130132.db2.gz DDUMSBJFOMGEQF-JOCHJYFZSA-N 1 2 475.661 3.955 50 0 JHAALO Cc1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1S(=O)(=O)N(C)C ZINC000012911270 556130134 /nfs/dbraw/zinc/13/01/34/556130134.db2.gz DDUMSBJFOMGEQF-JOCHJYFZSA-N 1 2 475.661 3.955 50 0 JHAALO Cc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(C(C)C)C1=O ZINC000016570970 556143357 /nfs/dbraw/zinc/14/33/57/556143357.db2.gz PGANNYZUHYYPLM-UHFFFAOYSA-O 1 2 472.352 3.935 50 0 JHAALO O=C1CCCN1c1ccc(S(=O)(=O)N2CC[NH+](Cc3csc4ccccc34)CC2)cc1 ZINC000024710850 556146472 /nfs/dbraw/zinc/14/64/72/556146472.db2.gz CTAQIPJIENKKOA-UHFFFAOYSA-N 1 2 455.605 3.535 50 0 JHAALO CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000024975885 556166883 /nfs/dbraw/zinc/16/68/83/556166883.db2.gz NUCQXNDZMRWKQM-SFHVURJKSA-N 1 2 461.547 3.596 50 0 JHAALO Cn1c(COc2ccccc2Cl)nnc1SCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000024992951 556171463 /nfs/dbraw/zinc/17/14/63/556171463.db2.gz CPWNLRQRXKWTMA-JXMROGBWSA-N 1 2 498.052 3.997 50 0 JHAALO O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000024993657 556171735 /nfs/dbraw/zinc/17/17/35/556171735.db2.gz NHLYWABNERSVFI-UHFFFAOYSA-N 1 2 476.514 3.697 50 0 JHAALO CCOC(=O)c1csc(-n2nc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2-c2ccccc2)n1 ZINC000025186295 556204821 /nfs/dbraw/zinc/20/48/21/556204821.db2.gz NLBKDIMFSMPHPR-UHFFFAOYSA-N 1 2 488.573 3.530 50 0 JHAALO C[C@H](Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000025392621 556212672 /nfs/dbraw/zinc/21/26/72/556212672.db2.gz VPPJHICCWCAOQW-KRWDZBQOSA-N 1 2 482.675 3.699 50 0 JHAALO COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000025412397 556213986 /nfs/dbraw/zinc/21/39/86/556213986.db2.gz JZXOOBLAJROOSB-UHFFFAOYSA-N 1 2 476.552 3.843 50 0 JHAALO O=C(Nc1ccccc1)n1nnc(C2CN(Cc3ccccc3)C[N@H+](Cc3ccccc3)C2)n1 ZINC000019328753 556342075 /nfs/dbraw/zinc/34/20/75/556342075.db2.gz KBFMYMWIVKTZKR-UHFFFAOYSA-N 1 2 453.550 3.812 50 0 JHAALO O=C(Nc1ccccc1)n1nnc(C2CN(Cc3ccccc3)C[N@@H+](Cc3ccccc3)C2)n1 ZINC000019328753 556342082 /nfs/dbraw/zinc/34/20/82/556342082.db2.gz KBFMYMWIVKTZKR-UHFFFAOYSA-N 1 2 453.550 3.812 50 0 JHAALO C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N4CCN(c5cccc[nH+]5)CC4)o3)cc2C1 ZINC000013127120 556342761 /nfs/dbraw/zinc/34/27/61/556342761.db2.gz GDCZNYKWQBEXNQ-OAHLLOKOSA-N 1 2 455.609 3.759 50 0 JHAALO CCCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nnc1[C@H](CC)[NH+](C)C ZINC000029595101 556353796 /nfs/dbraw/zinc/35/37/96/556353796.db2.gz SRINLBJRSGWIMM-SFHVURJKSA-N 1 2 463.648 3.559 50 0 JHAALO COc1ccc(OC)c(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000019771547 556368866 /nfs/dbraw/zinc/36/88/66/556368866.db2.gz XTUZSYPIGUSNRU-UHFFFAOYSA-N 1 2 452.576 3.800 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)N[C@H](c3ccc4c(c3)OCCO4)C(C)C)CC2)cc1F ZINC000032889796 556523799 /nfs/dbraw/zinc/52/37/99/556523799.db2.gz ZENLYELQRAPLGV-DEOSSOPVSA-N 1 2 457.546 3.830 50 0 JHAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)c1c2ccccc2nnc1-c1ccccc1 ZINC000032953161 556568416 /nfs/dbraw/zinc/56/84/16/556568416.db2.gz KZFNEVUWUHZKDN-UHFFFAOYSA-N 1 2 455.537 3.988 50 0 JHAALO COc1ccc(C(=O)N/C(=C\c2ccc(SC)cc2)C(=O)NCCCn2cc[nH+]c2)cc1OC ZINC000009442268 562956200 /nfs/dbraw/zinc/95/62/00/562956200.db2.gz HSTWVPHFPZIZSA-QNGOZBTKSA-N 1 2 480.590 3.600 50 0 JHAALO COc1ccc(-c2nc(C[N@@H+](Cc3cccnc3)C[C@@H]3CCC(=O)N3)c(C)o2)c(OC)c1C ZINC000055089922 569590751 /nfs/dbraw/zinc/59/07/51/569590751.db2.gz OKYQIWOGYNJQFL-IBGZPJMESA-N 1 2 450.539 3.651 50 0 JHAALO COc1ccc(-c2nc(C[N@H+](Cc3cccnc3)C[C@@H]3CCC(=O)N3)c(C)o2)c(OC)c1C ZINC000055089922 569590752 /nfs/dbraw/zinc/59/07/52/569590752.db2.gz OKYQIWOGYNJQFL-IBGZPJMESA-N 1 2 450.539 3.651 50 0 JHAALO CC[NH+]1CCN(C(=O)N(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000056964069 569593662 /nfs/dbraw/zinc/59/36/62/569593662.db2.gz XNERESVYVORCQS-UHFFFAOYSA-N 1 2 480.428 3.706 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057058789 569594262 /nfs/dbraw/zinc/59/42/62/569594262.db2.gz SSQYAQOXDRUXNV-INIZCTEOSA-N 1 2 468.529 3.642 50 0 JHAALO Cc1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)cc1S(=O)(=O)N(C)C ZINC000008724024 569599624 /nfs/dbraw/zinc/59/96/24/569599624.db2.gz CZYZOSITQGEYQU-XMMPIXPASA-N 1 2 469.632 3.893 50 0 JHAALO Cc1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)cc1S(=O)(=O)N(C)C ZINC000008724024 569599625 /nfs/dbraw/zinc/59/96/25/569599625.db2.gz CZYZOSITQGEYQU-XMMPIXPASA-N 1 2 469.632 3.893 50 0 JHAALO CCc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4cccc(Cl)c4)CC3)C2C(=O)OC)cc1 ZINC000057415265 569600666 /nfs/dbraw/zinc/60/06/66/569600666.db2.gz IUWODZCDLHZRCS-HSZRJFAPSA-N 1 2 468.985 3.506 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000032971021 569603457 /nfs/dbraw/zinc/60/34/57/569603457.db2.gz ZZAWMSGPVZOOJE-JOCHJYFZSA-N 1 2 496.658 3.802 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000032971021 569603458 /nfs/dbraw/zinc/60/34/58/569603458.db2.gz ZZAWMSGPVZOOJE-JOCHJYFZSA-N 1 2 496.658 3.802 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000061943409 569609329 /nfs/dbraw/zinc/60/93/29/569609329.db2.gz KJOBMBIZNXSXSB-UHFFFAOYSA-N 1 2 468.529 3.643 50 0 JHAALO O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1F ZINC000033380153 569625430 /nfs/dbraw/zinc/62/54/30/569625430.db2.gz JQSIIQSSUVBHGJ-FJIRUFBNSA-N 1 2 450.510 3.526 50 0 JHAALO Cc1ccc(-c2ccc(N3CCC[C@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C3)nn2)cc1C ZINC000064844472 569638264 /nfs/dbraw/zinc/63/82/64/569638264.db2.gz QIPUVYIGPRBWSV-QHCPKHFHSA-N 1 2 456.594 3.721 50 0 JHAALO CCN(C)c1nc(N2CCN(c3ccccc3)CC2)[nH+]c2c1CN(C(=O)c1cccc(C)c1)CC2 ZINC000034676785 569641552 /nfs/dbraw/zinc/64/15/52/569641552.db2.gz JUBFOSRLOSRNHN-UHFFFAOYSA-N 1 2 470.621 3.766 50 0 JHAALO Cc1ccc(N2CCN(c3nc(N(C)C)c4c([nH+]3)CCN(C(=O)Nc3ccccc3)C4)CC2)cc1 ZINC000034676808 569641641 /nfs/dbraw/zinc/64/16/41/569641641.db2.gz DYAYZPCEACPHQE-UHFFFAOYSA-N 1 2 471.609 3.768 50 0 JHAALO CN(C)c1nc(N2CCN(c3ccccc3F)CC2)[nH+]c2c1CN(C(=O)Nc1ccccc1)CC2 ZINC000034678659 569642420 /nfs/dbraw/zinc/64/24/20/569642420.db2.gz ZTBOAWHFJBACOE-UHFFFAOYSA-N 1 2 475.572 3.599 50 0 JHAALO CCCNc1cc(N2CCC[C@H](CCC(=O)N3CCN(c4cccc(OC)c4)CC3)C2)nc[nH+]1 ZINC000065242402 569669978 /nfs/dbraw/zinc/66/99/78/569669978.db2.gz MRRDUWABPODRII-OAQYLSRUSA-N 1 2 466.630 3.653 50 0 JHAALO CCCNc1cc(N2CCC[C@H](CCC(=O)N3CCN(c4cccc(OC)c4)CC3)C2)[nH+]cn1 ZINC000065242402 569669979 /nfs/dbraw/zinc/66/99/79/569669979.db2.gz MRRDUWABPODRII-OAQYLSRUSA-N 1 2 466.630 3.653 50 0 JHAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)c1Cc1ccccc1 ZINC000035146444 569675798 /nfs/dbraw/zinc/67/57/98/569675798.db2.gz OWRJXFBEMAOXPT-UHFFFAOYSA-N 1 2 460.578 3.918 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)=NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000067205085 569677750 /nfs/dbraw/zinc/67/77/50/569677750.db2.gz IXJZCADRMHQDQV-FQEVSTJZSA-N 1 2 493.004 3.500 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000067205085 569677751 /nfs/dbraw/zinc/67/77/51/569677751.db2.gz IXJZCADRMHQDQV-FQEVSTJZSA-N 1 2 493.004 3.500 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000067205107 569677862 /nfs/dbraw/zinc/67/78/62/569677862.db2.gz CWHKSICRFCASSF-HSZRJFAPSA-N 1 2 468.985 3.642 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3C)CC2)=NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000067689681 569690062 /nfs/dbraw/zinc/69/00/62/569690062.db2.gz CEOWDSLVEGXUTC-SANMLTNESA-N 1 2 492.620 3.695 50 0 JHAALO Fc1ccc(-n2c(C[NH+]3CCCCC3)nnc2SC[C@H]2CNC(c3ccccc3)=NO2)cc1 ZINC000070012451 569694766 /nfs/dbraw/zinc/69/47/66/569694766.db2.gz JTQOUWLBNKBYPO-OAQYLSRUSA-N 1 2 466.586 3.835 50 0 JHAALO CC(C)c1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5cccc[nH+]5)CC4)CC3)n2)cc1 ZINC000035447411 569696212 /nfs/dbraw/zinc/69/62/12/569696212.db2.gz VOQILWVPULMKLA-UHFFFAOYSA-N 1 2 460.582 3.820 50 0 JHAALO CC[NH+](CC)[C@@H](CNS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(C)=O)c1ccccc1Cl ZINC000071822426 569698668 /nfs/dbraw/zinc/69/86/68/569698668.db2.gz WNQWAOWOJIBIQW-HJPURHCSSA-N 1 2 464.031 3.999 50 0 JHAALO CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(CC(C)C)C1=O ZINC000035712727 569708056 /nfs/dbraw/zinc/70/80/56/569708056.db2.gz FBRBXMLUFUWTNV-UHFFFAOYSA-O 1 2 463.533 3.659 50 0 JHAALO CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCC[N@@H+]1Cc1nc(CNC(=O)c2ccccc2)no1 ZINC000089662015 569719389 /nfs/dbraw/zinc/71/93/89/569719389.db2.gz SGVOPOIASKVKJJ-PMACEKPBSA-N 1 2 469.586 3.754 50 0 JHAALO CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCC[N@H+]1Cc1nc(CNC(=O)c2ccccc2)no1 ZINC000089662015 569719390 /nfs/dbraw/zinc/71/93/90/569719390.db2.gz SGVOPOIASKVKJJ-PMACEKPBSA-N 1 2 469.586 3.754 50 0 JHAALO C[C@@H]1CN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(c4cccc[nH+]4)C[C@H]23)C[C@@H](C)O1 ZINC000035907886 569723670 /nfs/dbraw/zinc/72/36/70/569723670.db2.gz YSRJJJNVGXXQNL-ZFNVSSEQSA-N 1 2 474.527 3.604 50 0 JHAALO CCc1cccc2c([C@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(OC)c3OC)c[nH]c21 ZINC000035910634 569725941 /nfs/dbraw/zinc/72/59/41/569725941.db2.gz JXEKHZZUQIFTRS-JOCHJYFZSA-N 1 2 465.594 3.718 50 0 JHAALO CCc1[nH+]c(C(C)C)nc(N2CCN(S(C)(=O)=O)CC2)c1Cc1c(F)cccc1Cl ZINC000095540842 569726503 /nfs/dbraw/zinc/72/65/03/569726503.db2.gz WLNIHGQIDYYAFL-UHFFFAOYSA-N 1 2 454.999 3.627 50 0 JHAALO CC(C)c1ccc(-n2nc3nc(NCC[NH+]4CCOCC4)nc(-c4ccccc4)c3c2N)cc1 ZINC000035929628 569731391 /nfs/dbraw/zinc/73/13/91/569731391.db2.gz YAPDYIZDBKWIJM-UHFFFAOYSA-N 1 2 457.582 3.932 50 0 JHAALO CC[C@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)N([C@@H](C)CC)C1=O ZINC000096211062 569738261 /nfs/dbraw/zinc/73/82/61/569738261.db2.gz AVGGKBMICPHFAU-TXPKVOOTSA-N 1 2 475.577 3.831 50 0 JHAALO CN(C)C(=O)C[NH+]1CCN(C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)CC1 ZINC000096809507 569743145 /nfs/dbraw/zinc/74/31/45/569743145.db2.gz JDWUFOOOKXRICD-SEYXRHQNSA-N 1 2 483.572 3.531 50 0 JHAALO CC[C@H](C)N1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2 ZINC000036027283 569750935 /nfs/dbraw/zinc/75/09/35/569750935.db2.gz NLYVGMXATBZDPK-AVRDEDQJSA-N 1 2 476.042 3.662 50 0 JHAALO CCCN1C(=O)[C@@H](Cc2ccccc2)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2 ZINC000036027333 569750973 /nfs/dbraw/zinc/75/09/73/569750973.db2.gz ZSQVZVDFQHKMHE-OAQYLSRUSA-N 1 2 496.460 3.927 50 0 JHAALO CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCOCC4)cc(CC)[nH+]3)c2)C1 ZINC000036038499 569752418 /nfs/dbraw/zinc/75/24/18/569752418.db2.gz LIKPJUUAASSPRP-NRFANRHFSA-N 1 2 498.649 3.583 50 0 JHAALO O=C(NCCc1ccccn1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000036251329 569758547 /nfs/dbraw/zinc/75/85/47/569758547.db2.gz HUDHMGYXWRHFJA-QHCPKHFHSA-N 1 2 488.554 3.776 50 0 JHAALO COc1cc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccccc3)CC2)cc(OC)c1 ZINC000036311672 569759541 /nfs/dbraw/zinc/75/95/41/569759541.db2.gz XBHOHDYOPRKJRV-XMMPIXPASA-N 1 2 451.567 3.659 50 0 JHAALO COc1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)cc1OC ZINC000036311826 569759715 /nfs/dbraw/zinc/75/97/15/569759715.db2.gz NYFJRILKZJPZRL-XMMPIXPASA-N 1 2 469.557 3.798 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc(F)cc2)CC1 ZINC000036341304 569764488 /nfs/dbraw/zinc/76/44/88/569764488.db2.gz URDJMZCHGNWNSB-XMMPIXPASA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2cc(OC)ccc2OC)CC1 ZINC000036344334 569766908 /nfs/dbraw/zinc/76/69/08/569766908.db2.gz WRJIVZXPHLPDGK-XMMPIXPASA-N 1 2 479.577 3.657 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(OC)cc2OC)CC1 ZINC000036344179 569766976 /nfs/dbraw/zinc/76/69/76/569766976.db2.gz MANSYXFKFKZFOF-XMMPIXPASA-N 1 2 497.567 3.796 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccccc3OC)C[C@@H]2c2cccc(F)c2)CC1 ZINC000036344825 569767211 /nfs/dbraw/zinc/76/72/11/569767211.db2.gz SWGAQQXZCGDKBG-HSZRJFAPSA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccccc2OC)CC1 ZINC000036345283 569767850 /nfs/dbraw/zinc/76/78/50/569767850.db2.gz BJUUYLUURQUVGK-DEOSSOPVSA-N 1 2 463.578 3.956 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccc(F)c3)C[C@@H]2c2ccc3c(c2)OCO3)CC1 ZINC000036345614 569767961 /nfs/dbraw/zinc/76/79/61/569767961.db2.gz VOBSHWPAGXLFKM-JOCHJYFZSA-N 1 2 481.524 3.507 50 0 JHAALO COC(=O)c1ccc(COc2coc(C[NH+]3CCN(c4ccc(Cl)cc4)CC3)cc2=O)o1 ZINC000036352705 569771362 /nfs/dbraw/zinc/77/13/62/569771362.db2.gz KANPMOQMVZMYLX-UHFFFAOYSA-N 1 2 458.898 3.574 50 0 JHAALO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CC[NH+](C/C=C/c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000036369556 569773127 /nfs/dbraw/zinc/77/31/27/569773127.db2.gz OENXBRAOGMLWJQ-ADWYOEQJSA-N 1 2 450.623 3.602 50 0 biogenic JHAALO COCC(=O)N1CC[NH+](Cc2c(-c3ccc(OC)cc3)nc3sc4cc(OC)ccc4n23)CC1 ZINC000037401912 569788454 /nfs/dbraw/zinc/78/84/54/569788454.db2.gz XVAQMCAWSSOWFA-UHFFFAOYSA-N 1 2 480.590 3.524 50 0 JHAALO Cc1cc2c(cc(C(=O)NCC[NH+]3CCOCC3)n2Cc2ccc(Br)cc2)s1 ZINC000037527133 569793847 /nfs/dbraw/zinc/79/38/47/569793847.db2.gz MTBTZEXJIDUXKV-UHFFFAOYSA-N 1 2 462.413 3.884 50 0 JHAALO COc1ccc(N2C(=O)C[C@H](N3CC[NH+](Cc4ccc(Cl)s4)CC3)C2=O)cc1Cl ZINC000101490527 569799691 /nfs/dbraw/zinc/79/96/91/569799691.db2.gz GLQPLFSDEPICRC-INIZCTEOSA-N 1 2 454.379 3.513 50 0 JHAALO CC(C)(C)c1ccc(-c2nn3c(nc(C[NH+]4CCN(c5ccc(F)cc5)CC4)cc3=O)[nH]2)cc1 ZINC000101747737 569803584 /nfs/dbraw/zinc/80/35/84/569803584.db2.gz QFSKLRROSBNLOE-UHFFFAOYSA-N 1 2 460.557 3.843 50 0 JHAALO COc1ccc(NC(=O)NCCC(=O)NC[C@H](c2c(F)cccc2Cl)[NH+]2CCCC2)cc1 ZINC000040090752 569815953 /nfs/dbraw/zinc/81/59/53/569815953.db2.gz GZEHPCNZXSZVER-HXUWFJFHSA-N 1 2 462.953 3.953 50 0 JHAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(-c4cn5c([nH+]4)CCCC5)c3)cc2)C[C@H](C)O1 ZINC000040156283 569821151 /nfs/dbraw/zinc/82/11/51/569821151.db2.gz JCXKNIRYMXDZBU-KDURUIRLSA-N 1 2 494.617 3.937 50 0 JHAALO O=C(c1ccccc1)N1CCN(Cc2ccccc2C[NH+]2CCN(C(=O)c3ccccc3)CC2)CC1 ZINC000040156908 569821288 /nfs/dbraw/zinc/82/12/88/569821288.db2.gz UIHDOQHSNQHKCQ-UHFFFAOYSA-N 1 2 482.628 3.603 50 0 JHAALO 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C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000108891705 569859776 /nfs/dbraw/zinc/85/97/76/569859776.db2.gz MOLHHJSGTWTZGX-RBUKOAKNSA-N 1 2 452.580 3.926 50 0 JHAALO Cc1ccc(N2C(=O)C[C@@H](SC(=S)N3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1C ZINC000113563322 569861875 /nfs/dbraw/zinc/86/18/75/569861875.db2.gz JCDDJRPFZWXHIK-OAQYLSRUSA-N 1 2 453.633 3.771 50 0 JHAALO COc1cc2c(cc1OC)[C@H](C)[N@@H+]([C@H]1CC(=O)N(c3ccc(Br)cc3)C1=O)CC2 ZINC000138952461 569866703 /nfs/dbraw/zinc/86/67/03/569866703.db2.gz LQIOZJXJVQXFJG-UGSOOPFHSA-N 1 2 459.340 3.718 50 0 JHAALO COc1cc2c(cc1OC)[C@H](C)[N@H+]([C@H]1CC(=O)N(c3ccc(Br)cc3)C1=O)CC2 ZINC000138952461 569866704 /nfs/dbraw/zinc/86/67/04/569866704.db2.gz LQIOZJXJVQXFJG-UGSOOPFHSA-N 1 2 459.340 3.718 50 0 JHAALO O=C1Nc2c(cccc2Cl)[C@@]12[C@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000229893257 570041821 /nfs/dbraw/zinc/04/18/21/570041821.db2.gz HLSPNFADZMSRRX-QNFHRHJVSA-N 1 2 475.854 3.790 50 0 JHAALO 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O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCN(c2[nH]c3ccc(Br)cc3[nH+]2)C1 ZINC000033071286 526699279 /nfs/dbraw/zinc/69/92/79/526699279.db2.gz KJZKFWHGWPRVNN-AWEZNQCLSA-N 1 2 457.328 3.587 50 0 JHAALO Cc1onc(-c2ccccc2)c1-c1nnc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)o1 ZINC000022786189 526845834 /nfs/dbraw/zinc/84/58/34/526845834.db2.gz NGYTVOUMEQUXOJ-UHFFFAOYSA-N 1 2 459.506 3.747 50 0 JHAALO O=C1C[N@H+](Cc2cccn2-c2cccnc2)C[C@H](OCc2cccnc2)CN1C1CCCCC1 ZINC000020451105 527005645 /nfs/dbraw/zinc/00/56/45/527005645.db2.gz AYLIEKLHYNNTKZ-SANMLTNESA-N 1 2 459.594 3.830 50 0 JHAALO O=C1C[N@@H+](Cc2cccn2-c2cccnc2)C[C@H](OCc2cccnc2)CN1C1CCCCC1 ZINC000020451105 527005650 /nfs/dbraw/zinc/00/56/50/527005650.db2.gz AYLIEKLHYNNTKZ-SANMLTNESA-N 1 2 459.594 3.830 50 0 JHAALO Cn1c(C[NH+]2CCN(c3ccccc3NS(=O)(=O)c3ccccc3)CC2)nc2ccccc21 ZINC000020428289 527056270 /nfs/dbraw/zinc/05/62/70/527056270.db2.gz NFFQPWQJLTYKAX-UHFFFAOYSA-N 1 2 461.591 3.696 50 0 JHAALO Cc1[nH+]c2cc(NS(C)(=O)=O)cc(C(=O)NCCc3cccs3)c2n1Cc1ccccc1 ZINC000012217802 527130193 /nfs/dbraw/zinc/13/01/93/527130193.db2.gz QTOWLPNGFBFMNY-UHFFFAOYSA-N 1 2 468.604 3.799 50 0 JHAALO O=C(Nc1ccc(F)cc1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000036311198 527203784 /nfs/dbraw/zinc/20/37/84/527203784.db2.gz FBNPPJNEDXPQPH-QHCPKHFHSA-N 1 2 453.514 3.510 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)COC(=O)c1ccc(COCC(F)(F)F)cc1)c1ccccc1 ZINC000021593456 527450843 /nfs/dbraw/zinc/45/08/43/527450843.db2.gz OUVJIXIBZJRPIQ-FQEVSTJZSA-N 1 2 461.440 3.562 50 0 JHAALO O=c1c(Cl)c(NCC2([NH+]3CCOCC3)CCCCC2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000023717835 527452116 /nfs/dbraw/zinc/45/21/16/527452116.db2.gz FILLPKMNJLNDHK-UHFFFAOYSA-N 1 2 471.911 3.747 50 0 JHAALO O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)CC1 ZINC000023762247 527630470 /nfs/dbraw/zinc/63/04/70/527630470.db2.gz UUFITFVMYMYTMM-IZZDOVSWSA-N 1 2 482.024 3.815 50 0 JHAALO CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000008780222 554677491 /nfs/dbraw/zinc/67/74/91/554677491.db2.gz MBZZFEVNIDBWBI-XLIONFOSSA-N 1 2 499.612 3.810 50 0 JHAALO O=C1CN(CCCn2cc[nH+]c2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](CCc3ccccc3)N12 ZINC000008964675 554838728 /nfs/dbraw/zinc/83/87/28/554838728.db2.gz DMUZCDMMPKCMTN-DQEYMECFSA-N 1 2 467.573 3.724 50 0 biogenic JHAALO Cc1ccc(-c2cn3nc(N4CCC(C(=O)N5CCN(c6cccc[nH+]6)CC5)CC4)sc3n2)cc1 ZINC000009117263 554906439 /nfs/dbraw/zinc/90/64/39/554906439.db2.gz WQWURWDYPAJBBL-UHFFFAOYSA-N 1 2 487.633 3.726 50 0 JHAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccc3c(c1)OCO3)CC2 ZINC000009167568 554951755 /nfs/dbraw/zinc/95/17/55/554951755.db2.gz VHRIOSSDJFUITL-UHFFFAOYSA-N 1 2 489.528 3.682 50 0 JHAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccc3c(c1)OCO3)CC2 ZINC000009167568 554951757 /nfs/dbraw/zinc/95/17/57/554951757.db2.gz VHRIOSSDJFUITL-UHFFFAOYSA-N 1 2 489.528 3.682 50 0 JHAALO CC1CC[NH+](Cc2nc3scc(-c4cccs4)c3c(=O)n2CC(=O)NC[C@H]2CCCO2)CC1 ZINC000009219084 554987862 /nfs/dbraw/zinc/98/78/62/554987862.db2.gz GKBCDCKJSYORKE-QGZVFWFLSA-N 1 2 486.663 3.714 50 0 JHAALO O=C(COc1ccc(F)cc1)Nc1c2ccccc2oc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009265381 555041447 /nfs/dbraw/zinc/04/14/47/555041447.db2.gz ARLNDPLBJQNARL-UHFFFAOYSA-N 1 2 474.492 3.947 50 0 JHAALO COc1ccc(NC(C)=O)cc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(C)cc1 ZINC000009307882 555081363 /nfs/dbraw/zinc/08/13/63/555081363.db2.gz WGEBEIMGOMIHFJ-UHFFFAOYSA-N 1 2 462.535 3.822 50 0 JHAALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)N[C@@H](c1nccn1C)c1ccc(F)cc1 ZINC000009313677 555089364 /nfs/dbraw/zinc/08/93/64/555089364.db2.gz GZXLMKZYBAEKBA-OAQYLSRUSA-N 1 2 475.362 3.668 50 0 JHAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)N[C@@H](c1nccn1C)c1ccc(F)cc1 ZINC000009313677 555089367 /nfs/dbraw/zinc/08/93/67/555089367.db2.gz GZXLMKZYBAEKBA-OAQYLSRUSA-N 1 2 475.362 3.668 50 0 JHAALO Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N[C@H](c1[nH+]ccn1C)c1ccccc1 ZINC000009367213 555129159 /nfs/dbraw/zinc/12/91/59/555129159.db2.gz ZCGXBLSXZCXBIC-DEOSSOPVSA-N 1 2 491.979 3.998 50 0 JHAALO Cc1n[nH]c(-c2ccc(OCC[NH+]3CCC(C(N)=O)CC3)cc2O)c1-c1ccc(Cl)cc1 ZINC000009410451 555176943 /nfs/dbraw/zinc/17/69/43/555176943.db2.gz FIAWYOJOIHFYFE-UHFFFAOYSA-N 1 2 454.958 3.987 50 0 JHAALO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2)cc1 ZINC000009466467 555242435 /nfs/dbraw/zinc/24/24/35/555242435.db2.gz XKVFZDXLGBNFBA-XMMPIXPASA-N 1 2 490.585 3.773 50 0 JHAALO C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Cc1cnn(Cc2ccccc2)c1 ZINC000009478137 555259947 /nfs/dbraw/zinc/25/99/47/555259947.db2.gz HCZGJNKVASMXBV-UHFFFAOYSA-N 1 2 495.649 3.567 50 0 JHAALO C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Cc1cnn(Cc2ccccc2)c1 ZINC000009478137 555259952 /nfs/dbraw/zinc/25/99/52/555259952.db2.gz HCZGJNKVASMXBV-UHFFFAOYSA-N 1 2 495.649 3.567 50 0 JHAALO O=C(CSc1[nH+]cnc2c1cnn2-c1cccc(Cl)c1)Nc1ccc2c(c1)OCCO2 ZINC000009517709 555310658 /nfs/dbraw/zinc/31/06/58/555310658.db2.gz RBVFNGUPIZCIJW-UHFFFAOYSA-N 1 2 453.911 3.971 50 0 JHAALO O=C(C[N@H+](Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000009646112 555359135 /nfs/dbraw/zinc/35/91/35/555359135.db2.gz STZUVPOTPFRJKG-UHFFFAOYSA-N 1 2 494.038 3.530 50 0 JHAALO O=C(C[N@@H+](Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000009646112 555359139 /nfs/dbraw/zinc/35/91/39/555359139.db2.gz STZUVPOTPFRJKG-UHFFFAOYSA-N 1 2 494.038 3.530 50 0 JHAALO CC[C@H](c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1Cc1ccccc1)[NH+](C)C ZINC000009662187 555367558 /nfs/dbraw/zinc/36/75/58/555367558.db2.gz NQIDPMQAITUDPX-HSZRJFAPSA-N 1 2 478.666 3.780 50 0 JHAALO Cc1cc2nc(N(CC[NH+](C)C)C(=O)CCS(=O)(=O)c3ccc(F)cc3)sc2c(C)c1 ZINC000009707976 555432097 /nfs/dbraw/zinc/43/20/97/555432097.db2.gz UYQGGQWUNUXIHR-UHFFFAOYSA-N 1 2 463.600 3.811 50 0 JHAALO C[C@@H](c1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009713700 555440637 /nfs/dbraw/zinc/44/06/37/555440637.db2.gz AATHJKFTDAPNQH-HOTGVXAUSA-N 1 2 482.585 3.885 50 0 JHAALO O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(F)cc2)N1CCC[NH+]1CCOCC1 ZINC000019882126 555527374 /nfs/dbraw/zinc/52/73/74/555527374.db2.gz NJINJHGUZLKBTJ-OAQYLSRUSA-N 1 2 456.901 3.853 50 0 JHAALO CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(NCCC(=O)N3CCCC3)c2c1C ZINC000009836798 555541990 /nfs/dbraw/zinc/54/19/90/555541990.db2.gz DHTSMCLQRXYSFW-UHFFFAOYSA-N 1 2 459.616 3.587 50 0 JHAALO Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000019938163 555555691 /nfs/dbraw/zinc/55/56/91/555555691.db2.gz FZCNGSZIKQEYPP-UHFFFAOYSA-N 1 2 479.602 3.519 50 0 JHAALO Cc1c2c(=O)n(-c3ccccc3)n(Cc3ccc(Cl)cc3)c2cc(=O)n1CCc1c[nH+]c[nH]1 ZINC000009972286 555571750 /nfs/dbraw/zinc/57/17/50/555571750.db2.gz RQLIJUQDJIWPSW-UHFFFAOYSA-N 1 2 459.937 3.930 50 0 JHAALO Cc1c2c(=O)n(-c3ccccc3)n(Cc3ccc(Cl)cc3)c2cc(=O)n1CCc1c[nH]c[nH+]1 ZINC000009972286 555571752 /nfs/dbraw/zinc/57/17/52/555571752.db2.gz RQLIJUQDJIWPSW-UHFFFAOYSA-N 1 2 459.937 3.930 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020028765 555604544 /nfs/dbraw/zinc/60/45/44/555604544.db2.gz AUIDSNCYVYSACM-RMKNXTFCSA-N 1 2 464.541 3.753 50 0 JHAALO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c(O)c(Br)c2)N3)C1 ZINC000020101393 555634137 /nfs/dbraw/zinc/63/41/37/555634137.db2.gz HCVLXVPYHUZBNV-CQSZACIVSA-N 1 2 473.190 3.821 50 0 JHAALO C[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c(O)c(Br)c2)N3)C1 ZINC000020101393 555634138 /nfs/dbraw/zinc/63/41/38/555634138.db2.gz HCVLXVPYHUZBNV-CQSZACIVSA-N 1 2 473.190 3.821 50 0 JHAALO COc1ccc(S(=O)(=O)CCC(=O)N(CC[NH+](C)C)c2nc3cc(C)c(C)cc3s2)cc1 ZINC000010219450 555652667 /nfs/dbraw/zinc/65/26/67/555652667.db2.gz IBCRUFLYSONWRJ-UHFFFAOYSA-N 1 2 475.636 3.680 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N3CCc4sccc4[C@@H]3c3cccs3)c2)CC1 ZINC000014067708 555676552 /nfs/dbraw/zinc/67/65/52/555676552.db2.gz ZDKWDPCEQQVOKO-JOCHJYFZSA-N 1 2 487.672 3.534 50 0 JHAALO O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000020171014 555680355 /nfs/dbraw/zinc/68/03/55/555680355.db2.gz XLPBGQOASFVLIF-UHFFFAOYSA-N 1 2 454.379 3.718 50 0 JHAALO CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000020219631 555715232 /nfs/dbraw/zinc/71/52/32/555715232.db2.gz UXVALKHIGHUYCC-RUZDIDTESA-N 1 2 492.572 3.858 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3sc(NC(=O)c4ccco4)cc3C)CC2)cc1 ZINC000014168101 555720582 /nfs/dbraw/zinc/72/05/82/555720582.db2.gz IGZZMNSHOYKXEJ-UHFFFAOYSA-N 1 2 469.563 3.747 50 0 JHAALO COc1cc(OC)cc([C@H](NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c2[nH+]ccn2C)c1 ZINC000010748132 555737592 /nfs/dbraw/zinc/73/75/92/555737592.db2.gz VCPPZYRNQPWSNM-SFHVURJKSA-N 1 2 456.351 3.812 50 0 JHAALO COc1cc(OC)cc([C@@H](NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c2[nH+]ccn2C)c1 ZINC000010748120 555737775 /nfs/dbraw/zinc/73/77/75/555737775.db2.gz VCPPZYRNQPWSNM-GOSISDBHSA-N 1 2 456.351 3.812 50 0 JHAALO Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)cc12 ZINC000011153109 555764040 /nfs/dbraw/zinc/76/40/40/555764040.db2.gz PYQDNPRVCJPXMB-UHFFFAOYSA-N 1 2 451.527 3.696 50 0 JHAALO COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2[nH+]cnc3c2cnn3C)cc1OC ZINC000011681918 555798976 /nfs/dbraw/zinc/79/89/76/555798976.db2.gz WFRNFSSXMLZVKN-KRWDZBQOSA-N 1 2 494.602 3.912 50 0 JHAALO CCN1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(=O)C3CCC3)cc2)CC1 ZINC000020556745 555808452 /nfs/dbraw/zinc/80/84/52/555808452.db2.gz TVVFQHGCFLGEGA-HXUWFJFHSA-N 1 2 496.677 3.703 50 0 JHAALO CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)CC1=CSC3=[NH+]CCN13)C2 ZINC000011790707 555826926 /nfs/dbraw/zinc/82/69/26/555826926.db2.gz RWKRPUOWRSIFSG-UHFFFAOYSA-N 1 2 493.658 3.577 50 0 JHAALO O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000020590752 555837946 /nfs/dbraw/zinc/83/79/46/555837946.db2.gz DPEZCZLFEBRGQE-UHFFFAOYSA-N 1 2 468.937 3.785 50 0 JHAALO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000020644054 555846003 /nfs/dbraw/zinc/84/60/03/555846003.db2.gz OGXHGKWODOUXIS-INIZCTEOSA-N 1 2 471.026 3.991 50 0 JHAALO C[C@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000020644054 555846007 /nfs/dbraw/zinc/84/60/07/555846007.db2.gz OGXHGKWODOUXIS-INIZCTEOSA-N 1 2 471.026 3.991 50 0 JHAALO CC[NH+](CC)CCn1c(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2[nH]c1=S ZINC000020645528 555846845 /nfs/dbraw/zinc/84/68/45/555846845.db2.gz VUCBBHYGVTZYAD-UHFFFAOYSA-N 1 2 459.015 3.653 50 0 JHAALO COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccc([NH+]2CCC(C)CC2)cc1 ZINC000011906670 555854912 /nfs/dbraw/zinc/85/49/12/555854912.db2.gz NTVASYFZNMLLHG-UHFFFAOYSA-N 1 2 493.651 3.662 50 0 JHAALO CCOc1cc(C(=O)OCC(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2)ccc1OCC(C)C ZINC000022201939 555884550 /nfs/dbraw/zinc/88/45/50/555884550.db2.gz LCYKSYHSDKPQNW-XMMPIXPASA-N 1 2 465.550 3.916 50 0 JHAALO Cc1sc(NC(=O)C2CC2)c(C(=O)OCC(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2)c1C ZINC000022202396 555884634 /nfs/dbraw/zinc/88/46/34/555884634.db2.gz IQUDIGRLVDYALP-HXUWFJFHSA-N 1 2 466.563 3.510 50 0 JHAALO COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCn2cc[nH+]c2)cc(OC)c1OC ZINC000015671148 555927754 /nfs/dbraw/zinc/92/77/54/555927754.db2.gz JAZZWBGWFQZOPO-HSZRJFAPSA-N 1 2 489.528 3.959 50 0 JHAALO C[C@H](C(=O)NCc1ccccc1Cl)[NH+]1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000022915619 555970228 /nfs/dbraw/zinc/97/02/28/555970228.db2.gz SEZNGWFYSBWIID-MRXNPFEDSA-N 1 2 482.934 3.620 50 0 JHAALO COc1ccc(C[NH+]2CCN([C@@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)cc1F ZINC000022919168 555972913 /nfs/dbraw/zinc/97/29/13/555972913.db2.gz ZDCPHPKEQUJUJA-FQEVSTJZSA-N 1 2 454.590 3.969 50 0 JHAALO COc1ccc(CN2CC[NH+]([C@@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)cc1F ZINC000022919168 555972915 /nfs/dbraw/zinc/97/29/15/555972915.db2.gz ZDCPHPKEQUJUJA-FQEVSTJZSA-N 1 2 454.590 3.969 50 0 JHAALO Cc1ccc(-n2c(=S)n(CN3CC[NH+](Cc4ccccn4)CC3)nc2-c2ccncc2)cc1 ZINC000022924742 555976921 /nfs/dbraw/zinc/97/69/21/555976921.db2.gz UPGWOCKDCRXQMZ-UHFFFAOYSA-N 1 2 457.607 3.944 50 0 JHAALO O=C1C[C@H](N2CC[NH+](Cc3ccc(Cl)s3)CC2)C(=O)N1c1ccc(Br)cc1 ZINC000022931646 555984453 /nfs/dbraw/zinc/98/44/53/555984453.db2.gz ZNJKQXCLBZTHOY-INIZCTEOSA-N 1 2 468.804 3.614 50 0 JHAALO Cc1cccc(N2CC[NH+]([C@H](C)C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1 ZINC000012536722 556009718 /nfs/dbraw/zinc/00/97/18/556009718.db2.gz SESFHQMBGSISPX-GOSISDBHSA-N 1 2 462.516 3.621 50 0 JHAALO CCn1c(-c2ccccc2F)nc2cc(C(=O)NCC(C)(C)[NH+]3CCOCC3)cc(NC(C)=O)c21 ZINC000023128761 556018050 /nfs/dbraw/zinc/01/80/50/556018050.db2.gz FSIFTNWBSPFTHS-UHFFFAOYSA-N 1 2 481.572 3.661 50 0 JHAALO COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000012548885 556027956 /nfs/dbraw/zinc/02/79/56/556027956.db2.gz BQSGUCHOTOVCRL-UHFFFAOYSA-N 1 2 467.573 3.960 50 0 JHAALO Cc1ccc(CNC(=O)C(=O)N[C@H](C)[C@@H](c2cccs2)[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000023181299 556028080 /nfs/dbraw/zinc/02/80/80/556028080.db2.gz RELLPZMESAZHJA-NLFFAJNJSA-N 1 2 494.636 3.880 50 0 JHAALO O=C(NCC[NH+]1CCN(c2ccccc2)CC1)c1cc(Br)c(Br)s1 ZINC000023193831 556030117 /nfs/dbraw/zinc/03/01/17/556030117.db2.gz XCUTXLSYILHIAW-UHFFFAOYSA-N 1 2 473.234 3.825 50 0 JHAALO CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)cc1 ZINC000015880154 556052064 /nfs/dbraw/zinc/05/20/64/556052064.db2.gz VHZODTOCWCAEOT-UHFFFAOYSA-N 1 2 462.641 3.727 50 0 JHAALO CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)cc1 ZINC000015880154 556052067 /nfs/dbraw/zinc/05/20/67/556052067.db2.gz VHZODTOCWCAEOT-UHFFFAOYSA-N 1 2 462.641 3.727 50 0 JHAALO COc1ccc(CNC(=O)[C@H](C)Sc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1 ZINC000023483117 556074995 /nfs/dbraw/zinc/07/49/95/556074995.db2.gz CKIROOZCHBHPOL-HOTGVXAUSA-N 1 2 457.575 3.835 50 0 JHAALO CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccc(F)cc3)n2-c2ccc(F)cc2)CC1 ZINC000023482278 556075013 /nfs/dbraw/zinc/07/50/13/556075013.db2.gz CACFMYRIPHKDCE-MRXNPFEDSA-N 1 2 457.550 3.857 50 0 JHAALO O=S(=O)(Nc1ccc([NH+]2CCCCCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000012584387 556081886 /nfs/dbraw/zinc/08/18/86/556081886.db2.gz ORLYTASLNBIDCH-UHFFFAOYSA-N 1 2 463.625 3.652 50 0 JHAALO CC(C)(C)c1cc(CCC(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)cc(C(C)(C)C)c1O ZINC000023701152 556083952 /nfs/dbraw/zinc/08/39/52/556083952.db2.gz JASQLEVJTGXELX-UHFFFAOYSA-N 1 2 457.659 3.686 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1 ZINC000023774730 556088199 /nfs/dbraw/zinc/08/81/99/556088199.db2.gz TUJIGHXPZUHLPN-JOCHJYFZSA-N 1 2 458.591 3.935 50 0 JHAALO O=C(CSc1nnc(NCc2ccc(F)cc2)s1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023907701 556099588 /nfs/dbraw/zinc/09/95/88/556099588.db2.gz WIBFMCCFMMCPEI-UHFFFAOYSA-N 1 2 457.600 3.726 50 0 JHAALO Cc1sc2nc(C)nc(SCC(=O)NCc3ccccc3C[NH+]3CCOCC3)c2c1C ZINC000023936624 556103085 /nfs/dbraw/zinc/10/30/85/556103085.db2.gz JCOKNLQVTSUASO-UHFFFAOYSA-N 1 2 456.637 3.857 50 0 JHAALO CN(C)S(=O)(=O)c1cccc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)c1 ZINC000012758895 556108635 /nfs/dbraw/zinc/10/86/35/556108635.db2.gz XGGYWLAYRZAHOD-QHCPKHFHSA-N 1 2 455.605 3.585 50 0 JHAALO CN(C)S(=O)(=O)c1cccc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)c1 ZINC000012758895 556108638 /nfs/dbraw/zinc/10/86/38/556108638.db2.gz XGGYWLAYRZAHOD-QHCPKHFHSA-N 1 2 455.605 3.585 50 0 JHAALO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C[NH+]3CCOCC3)c3ccccc3)c2)cc1F ZINC000023968420 556108959 /nfs/dbraw/zinc/10/89/59/556108959.db2.gz ZYNRJUPLXCVQQN-RUZDIDTESA-N 1 2 497.592 3.738 50 0 JHAALO COc1cccc([C@]2(C)NC(=O)N(C[NH+]3CCC(c4nc5ccccc5s4)CC3)C2=O)c1 ZINC000012799163 556113898 /nfs/dbraw/zinc/11/38/98/556113898.db2.gz FBSXREQPEVFCJJ-DEOSSOPVSA-N 1 2 450.564 3.909 50 0 JHAALO Cc1nc(C[NH+]2CCN(c3nc(CN4CCOCC4)nc4sc5c(c43)CC[C@@H](C)C5)CC2)cs1 ZINC000024528774 556134850 /nfs/dbraw/zinc/13/48/50/556134850.db2.gz GAAIIYKRQPDKQB-QGZVFWFLSA-N 1 2 498.722 3.735 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)CC2)cc1F ZINC000024601825 556138091 /nfs/dbraw/zinc/13/80/91/556138091.db2.gz OEAGWWQSYLKHJO-UHFFFAOYSA-N 1 2 473.976 3.684 50 0 JHAALO COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000012928162 556146190 /nfs/dbraw/zinc/14/61/90/556146190.db2.gz FGQDTZDIMJPNBN-DEOSSOPVSA-N 1 2 485.631 3.593 50 0 JHAALO COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000012928162 556146192 /nfs/dbraw/zinc/14/61/92/556146192.db2.gz FGQDTZDIMJPNBN-DEOSSOPVSA-N 1 2 485.631 3.593 50 0 JHAALO O=C(Nc1ccc(-n2cc[nH+]c2)cc1)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 ZINC000024792722 556155893 /nfs/dbraw/zinc/15/58/93/556155893.db2.gz UBOIBBSVRKLTGZ-UHFFFAOYSA-N 1 2 452.561 3.707 50 0 JHAALO Cc1cc(O)c([C@@H](c2ccccn2)[NH+]2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccc1 ZINC000016993628 556197963 /nfs/dbraw/zinc/19/79/63/556197963.db2.gz YNYZNVSIGWSOEN-HHHXNRCGSA-N 1 2 467.573 3.612 50 0 JHAALO C[C@@H]1CCCC[C@@H]1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000013011685 556203555 /nfs/dbraw/zinc/20/35/55/556203555.db2.gz IEJGACWLYGAHGN-YKSBVNFPSA-N 1 2 455.624 3.502 50 0 JHAALO COc1ccccc1[C@H](NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1[nH+]ccn1C ZINC000025519428 556218974 /nfs/dbraw/zinc/21/89/74/556218974.db2.gz QHQVBYUJKYSXFR-FQEVSTJZSA-N 1 2 477.590 3.754 50 0 JHAALO Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NCCc1cn2ccccc2[nH+]1 ZINC000025524786 556218984 /nfs/dbraw/zinc/21/89/84/556218984.db2.gz HPVVJLPKEPHNOW-UHFFFAOYSA-N 1 2 452.511 3.555 50 0 JHAALO COc1ccccc1[C@@H](NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1[nH+]ccn1C ZINC000025519424 556219005 /nfs/dbraw/zinc/21/90/05/556219005.db2.gz QHQVBYUJKYSXFR-HXUWFJFHSA-N 1 2 477.590 3.754 50 0 JHAALO C[N@H+](CC(=O)Nc1ccc(Cl)c(Cl)c1)Cc1cc(=O)n2cc(Br)ccc2n1 ZINC000013037934 556233731 /nfs/dbraw/zinc/23/37/31/556233731.db2.gz MOMAOCIUUYDLBR-UHFFFAOYSA-N 1 2 470.154 3.834 50 0 JHAALO C[N@@H+](CC(=O)Nc1ccc(Cl)c(Cl)c1)Cc1cc(=O)n2cc(Br)ccc2n1 ZINC000013037934 556233734 /nfs/dbraw/zinc/23/37/34/556233734.db2.gz MOMAOCIUUYDLBR-UHFFFAOYSA-N 1 2 470.154 3.834 50 0 JHAALO CCOC(=O)C=C(NC(=O)Nc1ccccc1)[NH2+]N(C)c1ncc(C(F)(F)F)cc1Cl ZINC000018158485 556296203 /nfs/dbraw/zinc/29/62/03/556296203.db2.gz UJVDVXRYQGBBHT-XNTDXEJSSA-N 1 2 457.840 3.921 50 0 JHAALO O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000013112488 556313745 /nfs/dbraw/zinc/31/37/45/556313745.db2.gz AXJGAJNEPRBGSK-UHFFFAOYSA-N 1 2 465.557 3.827 50 0 JHAALO Cc1ccc(Cl)cc1N1CC[NH+](CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)CC1 ZINC000028930060 556344054 /nfs/dbraw/zinc/34/40/54/556344054.db2.gz VYZWXDCVJRHQLJ-UHFFFAOYSA-N 1 2 455.002 3.648 50 0 JHAALO Cc1noc2nc(-c3cccs3)cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c12 ZINC000029001669 556344920 /nfs/dbraw/zinc/34/49/20/556344920.db2.gz ZKDQCOVUQUBOTA-UHFFFAOYSA-N 1 2 462.531 3.946 50 0 JHAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2CCc2ccccc21 ZINC000019362718 556345418 /nfs/dbraw/zinc/34/54/18/556345418.db2.gz OYANWEQMFTUOGS-UHFFFAOYSA-N 1 2 455.558 3.996 50 0 JHAALO COc1ccc([C@@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c2[nH+]ccn2C)cc1 ZINC000029133190 556347631 /nfs/dbraw/zinc/34/76/31/556347631.db2.gz GSBNUFLXIGAMPN-HSZRJFAPSA-N 1 2 476.558 3.749 50 0 JHAALO COc1cc(OC)cc([C@H](NC(=O)Cc2nc(-c3cccs3)oc2C)c2[nH+]ccn2C)c1 ZINC000029132166 556347779 /nfs/dbraw/zinc/34/77/79/556347779.db2.gz SALRODZJNMSOFE-NRFANRHFSA-N 1 2 452.536 3.911 50 0 JHAALO O=C(c1cncs1)N1CCC[C@H](COc2ccc(CN3CC[NH+](Cc4cccnc4)CC3)cc2)C1 ZINC000019742348 556364887 /nfs/dbraw/zinc/36/48/87/556364887.db2.gz MBBUSQCYGNYJOD-DEOSSOPVSA-N 1 2 491.661 3.787 50 0 JHAALO Cc1ccccc1C(=O)N1CCC(C(=O)N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)CC1 ZINC000032676174 556469497 /nfs/dbraw/zinc/46/94/97/556469497.db2.gz UZWABGZTPSNZMA-UHFFFAOYSA-N 1 2 470.013 3.724 50 0 JHAALO CCOc1ccccc1Nc1nnc(SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)s1 ZINC000032745132 556482458 /nfs/dbraw/zinc/48/24/58/556482458.db2.gz ULFQILYGQMKBPG-UHFFFAOYSA-N 1 2 499.662 3.921 50 0 JHAALO COc1ccccc1[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1[nH+]ccn1C ZINC000032842405 556508419 /nfs/dbraw/zinc/50/84/19/556508419.db2.gz ROSSRHNQQKCVJF-QVKFZJNVSA-N 1 2 472.467 3.706 50 0 JHAALO Cc1cccn2cc(COc3ccc(C(=O)N4C[C@@H](C(=O)N(C)C)Oc5ccccc54)cc3)[nH+]c12 ZINC000032899590 556527376 /nfs/dbraw/zinc/52/73/76/556527376.db2.gz PXXQTGLCDYFTIU-DEOSSOPVSA-N 1 2 470.529 3.718 50 0 JHAALO C[C@@H]1CCC[C@@H](C)C12NC(=O)N(C[N@@H+]1CCC[C@@H](c3nnc4ccc(C(F)(F)F)cn43)C1)C2=O ZINC000032913337 556537820 /nfs/dbraw/zinc/53/78/20/556537820.db2.gz ZPZUYZLSEUBPNI-BZUAXINKSA-N 1 2 478.519 3.632 50 0 JHAALO C[C@@H]1CCC[C@@H](C)C12NC(=O)N(C[N@H+]1CCC[C@@H](c3nnc4ccc(C(F)(F)F)cn43)C1)C2=O ZINC000032913337 556537822 /nfs/dbraw/zinc/53/78/22/556537822.db2.gz ZPZUYZLSEUBPNI-BZUAXINKSA-N 1 2 478.519 3.632 50 0 JHAALO Cc1ccc(S(=O)(=O)Nc2cc[nH+]cc2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000008659799 562948640 /nfs/dbraw/zinc/94/86/40/562948640.db2.gz XYUMIKMGIGGVKG-UHFFFAOYSA-N 1 2 465.984 3.978 50 0 JHAALO COc1cc(C(=O)NC[C@H](C)Oc2cccc(C[N@H+](C)Cc3cscn3)c2)cc(OC)c1OC ZINC000012038269 562958853 /nfs/dbraw/zinc/95/88/53/562958853.db2.gz HVBYZHGHVBXONW-KRWDZBQOSA-N 1 2 485.606 3.998 50 0 JHAALO COc1cc(C(=O)NC[C@H](C)Oc2cccc(C[N@@H+](C)Cc3cscn3)c2)cc(OC)c1OC ZINC000012038269 562958854 /nfs/dbraw/zinc/95/88/54/562958854.db2.gz HVBYZHGHVBXONW-KRWDZBQOSA-N 1 2 485.606 3.998 50 0 JHAALO CCCn1c(C[N@H+]2CC=C(c3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000057312614 569596297 /nfs/dbraw/zinc/59/62/97/569596297.db2.gz AHQFNIAJCJULHC-UHFFFAOYSA-N 1 2 480.634 3.757 50 0 JHAALO CCCn1c(C[N@@H+]2CC=C(c3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000057312614 569596298 /nfs/dbraw/zinc/59/62/98/569596298.db2.gz AHQFNIAJCJULHC-UHFFFAOYSA-N 1 2 480.634 3.757 50 0 JHAALO C[C@H](c1nnc(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000008721071 569598288 /nfs/dbraw/zinc/59/82/88/569598288.db2.gz IKXUCLKJILXBLP-LSDHHAIUSA-N 1 2 471.558 3.727 50 0 JHAALO C[C@H](NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1ccc2c(c1)OCO2 ZINC000008721075 569598416 /nfs/dbraw/zinc/59/84/16/569598416.db2.gz IKXUCLKJILXBLP-GJZGRUSLSA-N 1 2 471.558 3.727 50 0 JHAALO Cc1ccc(Sc2ccc(N3CCC[C@@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C3)nn2)cc1 ZINC000032974803 569605924 /nfs/dbraw/zinc/60/59/24/569605924.db2.gz UBAAMGAUBFPJDR-OAQYLSRUSA-N 1 2 474.634 3.896 50 0 JHAALO COc1ccc2[nH]c3c(c2c1)CN(C(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)CC3 ZINC000061878155 569609183 /nfs/dbraw/zinc/60/91/83/569609183.db2.gz CCWQIWIELADCAT-UHFFFAOYSA-N 1 2 472.511 3.902 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000062275147 569610658 /nfs/dbraw/zinc/61/06/58/569610658.db2.gz OIGJMGYHMYHZLY-UHFFFAOYSA-N 1 2 491.057 3.584 50 0 JHAALO CC(C)(C)Nc1c(-c2cccc(F)c2)nc2sc(N3CC[NH+](CC(=O)N4CCCC4)CC3)nn21 ZINC000064451994 569617704 /nfs/dbraw/zinc/61/77/04/569617704.db2.gz YOMARZWMYONSFE-UHFFFAOYSA-N 1 2 485.633 3.552 50 0 JHAALO CC(C)(CNC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)[NH+]1CCOCC1 ZINC000033026743 569621235 /nfs/dbraw/zinc/62/12/35/569621235.db2.gz RGSWKEBKHAUTGD-UHFFFAOYSA-N 1 2 486.421 3.635 50 0 JHAALO Cc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(c2ccc(C)cc2)C1=O ZINC000033687469 569630786 /nfs/dbraw/zinc/63/07/86/569630786.db2.gz LJFLHNGMCBTKHW-UHFFFAOYSA-O 1 2 451.506 3.732 50 0 JHAALO CCN(C)c1nc(N2CCN(c3ccccc3)CC2)[nH+]c2c1CN(C(=O)c1ccccc1C)CC2 ZINC000034676781 569641548 /nfs/dbraw/zinc/64/15/48/569641548.db2.gz CJWIJVZSHLCLMS-UHFFFAOYSA-N 1 2 470.621 3.766 50 0 JHAALO O=C(c1nnn(-c2ccccc2Cl)c1-c1cccnc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000065095710 569660734 /nfs/dbraw/zinc/66/07/34/569660734.db2.gz QHCKDFUHCZJBQD-UHFFFAOYSA-N 1 2 458.953 3.941 50 0 JHAALO O=C(c1cc2n(n1)CCN(Cc1ccc(Cl)cc1)C2=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000034810883 569661606 /nfs/dbraw/zinc/66/16/06/569661606.db2.gz AEUGUHKTEIMMIX-QPJJXVBHSA-N 1 2 490.007 3.664 50 0 JHAALO Cc1cc(C)c(NC(=O)Cn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)c(C)c1 ZINC000065295413 569670270 /nfs/dbraw/zinc/67/02/70/569670270.db2.gz ZULVSVOQQVRAHS-UHFFFAOYSA-N 1 2 455.566 3.717 50 0 JHAALO CC[N@H+](CCCNC(=O)[C@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1)c1ccccc1 ZINC000065314182 569672267 /nfs/dbraw/zinc/67/22/67/569672267.db2.gz IJTIMJBBACZITJ-DEOSSOPVSA-N 1 2 473.621 3.541 50 0 JHAALO CC[N@@H+](CCCNC(=O)[C@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1)c1ccccc1 ZINC000065314182 569672269 /nfs/dbraw/zinc/67/22/69/569672269.db2.gz IJTIMJBBACZITJ-DEOSSOPVSA-N 1 2 473.621 3.541 50 0 JHAALO O=C(NCC[NH+]1CCOCC1)c1ccc(Nc2c(-c3ccc(Cl)cc3)nc3cnccn32)cc1 ZINC000065322561 569674790 /nfs/dbraw/zinc/67/47/90/569674790.db2.gz OBXFDVYOMUXOAG-UHFFFAOYSA-N 1 2 476.968 3.855 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)=NC(=O)N[C@H]1c1ccc(CC)cc1 ZINC000067205241 569677944 /nfs/dbraw/zinc/67/79/44/569677944.db2.gz SVLQMKFWYDZHCS-DEOSSOPVSA-N 1 2 483.012 3.896 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 ZINC000067285979 569683511 /nfs/dbraw/zinc/68/35/11/569683511.db2.gz UAMHNGDJMAYTFE-HSZRJFAPSA-N 1 2 453.489 3.925 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 ZINC000067285979 569683512 /nfs/dbraw/zinc/68/35/12/569683512.db2.gz UAMHNGDJMAYTFE-HSZRJFAPSA-N 1 2 453.489 3.925 50 0 JHAALO COc1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000067291484 569685447 /nfs/dbraw/zinc/68/54/47/569685447.db2.gz UAKJADNCWZYESR-UHFFFAOYSA-N 1 2 454.527 3.619 50 0 JHAALO COc1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000067291484 569685448 /nfs/dbraw/zinc/68/54/48/569685448.db2.gz UAKJADNCWZYESR-UHFFFAOYSA-N 1 2 454.527 3.619 50 0 JHAALO O=C(C[NH+]1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)Nc1ccccc1Cl ZINC000067317588 569686825 /nfs/dbraw/zinc/68/68/25/569686825.db2.gz OCRLUNTVBHTSAX-UHFFFAOYSA-N 1 2 468.863 3.951 50 0 JHAALO O=C(C[NH+]1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)Nc1cccc(Cl)c1 ZINC000067317591 569686892 /nfs/dbraw/zinc/68/68/92/569686892.db2.gz WECRHMBQLXCPRQ-UHFFFAOYSA-N 1 2 468.863 3.951 50 0 JHAALO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(-n3cc[nH+]c3)ncn2)CC1 ZINC000067601745 569688498 /nfs/dbraw/zinc/68/84/98/569688498.db2.gz KSOCHGQZKIKXCK-UHFFFAOYSA-N 1 2 451.840 3.689 50 0 JHAALO CCc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4cc(Cl)ccc4C)CC3)C2C(=O)OC)cc1 ZINC000067689661 569689988 /nfs/dbraw/zinc/68/99/88/569689988.db2.gz YDSDKCUHUJBPBV-DEOSSOPVSA-N 1 2 483.012 3.814 50 0 JHAALO COc1ccc(S(=O)(=O)NCc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2)cc1Cl ZINC000068737937 569691902 /nfs/dbraw/zinc/69/19/02/569691902.db2.gz VMMIGEPDQLPFGB-UHFFFAOYSA-N 1 2 490.988 3.688 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)[N@@H+]1CCN(c2cccc(OC)c2)[C@@H](C)C1 ZINC000071164225 569695905 /nfs/dbraw/zinc/69/59/05/569695905.db2.gz RKJFDYCVQJCMCN-ZWKOTPCHSA-N 1 2 494.592 3.900 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)[N@H+]1CCN(c2cccc(OC)c2)[C@@H](C)C1 ZINC000071164225 569695906 /nfs/dbraw/zinc/69/59/06/569695906.db2.gz RKJFDYCVQJCMCN-ZWKOTPCHSA-N 1 2 494.592 3.900 50 0 JHAALO C[C@H](O)C[NH+](CC(=O)N(C)C(C)(C)Cc1ccccc1)CC(=O)N(C)C(C)(C)Cc1ccccc1 ZINC000071770955 569697763 /nfs/dbraw/zinc/69/77/63/569697763.db2.gz ZQLUWDAENKBANH-QHCPKHFHSA-N 1 2 481.681 3.629 50 0 JHAALO CCCCOc1ccccc1-c1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[nH]n1 ZINC000072331260 569702852 /nfs/dbraw/zinc/70/28/52/569702852.db2.gz XXQHYURCXSCXJA-UHFFFAOYSA-N 1 2 462.550 3.942 50 0 JHAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000035769484 569710523 /nfs/dbraw/zinc/71/05/23/569710523.db2.gz QZVWAHXPQPEIIK-UHFFFAOYSA-N 1 2 454.571 3.643 50 0 JHAALO COc1c2c(cc3c1[C@H](c1nnnn1[C@H](C)C14CC5CC(CC(C5)C1)C4)[N@H+](C)CC3)OCO2 ZINC000035877425 569719859 /nfs/dbraw/zinc/71/98/59/569719859.db2.gz JEPDGFUKFTVEOZ-LGLDFRGUSA-N 1 2 451.571 3.765 50 0 biogenic JHAALO COc1c2c(cc3c1[C@H](c1nnnn1[C@H](C)C14CC5CC(CC(C5)C1)C4)[N@@H+](C)CC3)OCO2 ZINC000035877425 569719860 /nfs/dbraw/zinc/71/98/60/569719860.db2.gz JEPDGFUKFTVEOZ-LGLDFRGUSA-N 1 2 451.571 3.765 50 0 biogenic JHAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000035891158 569722001 /nfs/dbraw/zinc/72/20/01/569722001.db2.gz AJPLAARQYOEJKO-UHFFFAOYSA-N 1 2 466.607 3.842 50 0 JHAALO Cc1ncc(CN2CC[NH+](Cc3cccnc3)CC2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc21 ZINC000095480243 569724684 /nfs/dbraw/zinc/72/46/84/569724684.db2.gz AICPPXLKOPETKW-UHFFFAOYSA-N 1 2 484.556 3.851 50 0 JHAALO O=C(NCC[NH+]1CCOCC1)c1cc2cc(NC(=O)C3CCC3)ccc2n1Cc1cccc(F)c1 ZINC000095545213 569726903 /nfs/dbraw/zinc/72/69/03/569726903.db2.gz SWKYXLPGJBBGCP-UHFFFAOYSA-N 1 2 478.568 3.629 50 0 JHAALO O=C(Nc1ccc2c(cc(C(=O)NCC[NH+]3CCOCC3)n2Cc2cccc(F)c2)c1)c1ccco1 ZINC000095545212 569726919 /nfs/dbraw/zinc/72/69/19/569726919.db2.gz ZPHXITZALPQSGD-UHFFFAOYSA-N 1 2 490.535 3.736 50 0 JHAALO CC(=O)Nc1ccc(S(=O)(=O)N(C)[C@H]2CC[N@@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C2)cc1 ZINC000096579936 569741656 /nfs/dbraw/zinc/74/16/56/569741656.db2.gz NZQOTVMYGCCMHC-MBSDFSHPSA-N 1 2 452.580 3.509 50 0 JHAALO CC(=O)Nc1ccc(S(=O)(=O)N(C)[C@H]2CC[N@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C2)cc1 ZINC000096579936 569741658 /nfs/dbraw/zinc/74/16/58/569741658.db2.gz NZQOTVMYGCCMHC-MBSDFSHPSA-N 1 2 452.580 3.509 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(CC)C(=O)N[C@H]1c1ccc(C(C)C)cc1 ZINC000035991242 569744269 /nfs/dbraw/zinc/74/42/69/569744269.db2.gz JFDLWEXQPFMJCB-DEOSSOPVSA-N 1 2 485.625 3.989 50 0 JHAALO O=C1C[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(-c2ccccc2)cc1 ZINC000100115526 569753147 /nfs/dbraw/zinc/75/31/47/569753147.db2.gz PURSQHAGFOJNQR-XMMPIXPASA-N 1 2 469.541 3.532 50 0 JHAALO O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2cccc[nH+]2)CC1 ZINC000100284285 569756716 /nfs/dbraw/zinc/75/67/16/569756716.db2.gz ZKQOZTBWXJHDGE-UHFFFAOYSA-N 1 2 463.485 3.981 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccc(OC)c3)C[C@H]2c2ccccc2C)CC1 ZINC000036344957 569767421 /nfs/dbraw/zinc/76/74/21/569767421.db2.gz IXJWHBMGARUUEV-VWLOTQADSA-N 1 2 463.578 3.956 50 0 JHAALO O=S(=O)(c1ccc(SC[C@H](O)c2ccc(F)cc2)nc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000036396262 569774999 /nfs/dbraw/zinc/77/49/99/569774999.db2.gz ANXYEROEEQQXJU-QHCPKHFHSA-N 1 2 487.622 3.553 50 0 JHAALO CC(C)[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000036579966 569776846 /nfs/dbraw/zinc/77/68/46/569776846.db2.gz RURKTIABIVTQMZ-HSZRJFAPSA-N 1 2 488.617 3.585 50 0 JHAALO CC[NH+]1CCN(C(=O)Cn2c3ccccc3s/c2=N\C(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000037427669 569789586 /nfs/dbraw/zinc/78/95/86/569789586.db2.gz QQHMLPAZQXLDIS-QYQHSDTDSA-N 1 2 476.524 3.627 50 0 JHAALO Cn1ccnc1COc1ccc(C[NH+]2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1 ZINC000040135440 569817415 /nfs/dbraw/zinc/81/74/15/569817415.db2.gz UDIMNGRMZKPHHY-UHFFFAOYSA-N 1 2 458.484 3.976 50 0 JHAALO COc1ccc(Cc2nn(C[N@@H+]3CCC[C@H](C(=O)Nc4cccc(C)n4)C3)c(=S)o2)cc1 ZINC000040149189 569818716 /nfs/dbraw/zinc/81/87/16/569818716.db2.gz ZGJUJTMAJDQEDU-SFHVURJKSA-N 1 2 453.568 3.817 50 0 JHAALO COc1ccc(Cc2nn(C[N@H+]3CCC[C@H](C(=O)Nc4cccc(C)n4)C3)c(=S)o2)cc1 ZINC000040149189 569818718 /nfs/dbraw/zinc/81/87/18/569818718.db2.gz ZGJUJTMAJDQEDU-SFHVURJKSA-N 1 2 453.568 3.817 50 0 JHAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCC(=O)Nc3cccc(SC)c3)co1)CC2 ZINC000049543489 569848363 /nfs/dbraw/zinc/84/83/63/569848363.db2.gz ILUOIDLPHOMJIM-UHFFFAOYSA-N 1 2 496.585 3.955 50 0 biogenic JHAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCC(=O)Nc3cccc(SC)c3)co1)CC2 ZINC000049543489 569848364 /nfs/dbraw/zinc/84/83/64/569848364.db2.gz ILUOIDLPHOMJIM-UHFFFAOYSA-N 1 2 496.585 3.955 50 0 biogenic JHAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)N2N=C(c3cccc(OC)c3)C[C@@H]2c2ccccc2F)C1 ZINC000105007884 569850086 /nfs/dbraw/zinc/85/00/86/569850086.db2.gz LNOLGRTTWJLLHT-YADARESESA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)N2N=C(c3cccc(OC)c3)C[C@@H]2c2ccccc2F)C1 ZINC000105007884 569850087 /nfs/dbraw/zinc/85/00/87/569850087.db2.gz LNOLGRTTWJLLHT-YADARESESA-N 1 2 467.541 3.787 50 0 JHAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@H](c2ccc(F)cc2)C[N@@H+]1C ZINC000051353926 569852008 /nfs/dbraw/zinc/85/20/08/569852008.db2.gz CZSNLUMFYPBMKZ-MQMJORGGSA-N 1 2 474.488 3.939 50 0 JHAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@H](c2ccc(F)cc2)C[N@H+]1C ZINC000051353926 569852009 /nfs/dbraw/zinc/85/20/09/569852009.db2.gz CZSNLUMFYPBMKZ-MQMJORGGSA-N 1 2 474.488 3.939 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(N(C)C)cc2)cn3C2CC2)CC1 ZINC000051364323 569852135 /nfs/dbraw/zinc/85/21/35/569852135.db2.gz OLXWQUUYBAWMAS-UHFFFAOYSA-N 1 2 477.584 3.936 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCCc2cccc(OC)c2)cn3C2CC2)CC1 ZINC000051364398 569852246 /nfs/dbraw/zinc/85/22/46/569852246.db2.gz VRGFUVRYLHNCAP-UHFFFAOYSA-N 1 2 492.595 3.599 50 0 JHAALO O=C(NC1CC1)[C@H](OCc1nc2c(cccc2F)[nH]1)C1CC[NH+](Cc2nc3c(cccc3F)[nH]2)CC1 ZINC000225513942 570001514 /nfs/dbraw/zinc/00/15/14/570001514.db2.gz NEAGPSLDQNFMKI-RUZDIDTESA-N 1 2 494.546 3.793 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1ccc(O)cc1)[N@@H+]([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000244641247 570054187 /nfs/dbraw/zinc/05/41/87/570054187.db2.gz GMERYILDTLUUJL-BKMJKUGQSA-N 1 2 458.514 3.689 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1ccc(O)cc1)[N@H+]([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000244641247 570054188 /nfs/dbraw/zinc/05/41/88/570054188.db2.gz GMERYILDTLUUJL-BKMJKUGQSA-N 1 2 458.514 3.689 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000248131776 570075022 /nfs/dbraw/zinc/07/50/22/570075022.db2.gz BEQOXGCSKKKBTA-LGIZFMHMSA-N 1 2 486.355 3.742 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000248131776 570075023 /nfs/dbraw/zinc/07/50/23/570075023.db2.gz BEQOXGCSKKKBTA-LGIZFMHMSA-N 1 2 486.355 3.742 50 0 JHAALO NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CCC[NH+]1CCOCC1 ZINC000252490798 570081980 /nfs/dbraw/zinc/08/19/80/570081980.db2.gz LBFGGMYVHMNCLN-UHFFFAOYSA-N 1 2 463.401 3.857 50 0 JHAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccccc2F)C3)CC1)c1ccc2cc[nH]c2c1 ZINC000263615915 570172919 /nfs/dbraw/zinc/17/29/19/570172919.db2.gz FXLIXTVRHRGPKB-VWLOTQADSA-N 1 2 474.540 3.564 50 0 JHAALO C[C@H](NC(=O)COc1ccc(-c2ccc(F)cc2)cc1C[NH+]1CCN(C)CC1)c1nccs1 ZINC000299799503 570177304 /nfs/dbraw/zinc/17/73/04/570177304.db2.gz SARARQXMJSRUKG-SFHVURJKSA-N 1 2 468.598 3.953 50 0 JHAALO CC(C)c1ccc(-n2c(O)c([C@@H]3c4cc5c(cc4CC[N@H+]3C)OCO5)c(=O)[nH]c2=S)cc1 ZINC000001321754 194085103 /nfs/dbraw/zinc/08/51/03/194085103.db2.gz YFLDXUVFBYNOCL-NRFANRHFSA-N 1 2 451.548 3.656 50 0 biogenic JHAALO CC(C)c1ccc(-n2c(O)c([C@@H]3c4cc5c(cc4CC[N@@H+]3C)OCO5)c(=O)[nH]c2=S)cc1 ZINC000001321754 194085106 /nfs/dbraw/zinc/08/51/06/194085106.db2.gz YFLDXUVFBYNOCL-NRFANRHFSA-N 1 2 451.548 3.656 50 0 biogenic JHAALO CCS(=O)(=O)c1ccc2oc(=S)n(C[N@H+](C)CCc3ccc(OC)c(OC)c3)c2c1 ZINC000003243564 194249257 /nfs/dbraw/zinc/24/92/57/194249257.db2.gz XTSACJXOBRCWIH-UHFFFAOYSA-N 1 2 450.582 3.907 50 0 JHAALO CCS(=O)(=O)c1ccc2oc(=S)n(C[N@@H+](C)CCc3ccc(OC)c(OC)c3)c2c1 ZINC000003243564 194249260 /nfs/dbraw/zinc/24/92/60/194249260.db2.gz XTSACJXOBRCWIH-UHFFFAOYSA-N 1 2 450.582 3.907 50 0 JHAALO C[C@H](c1nc2ccccc2s1)[N@H+](C)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009867714 195004690 /nfs/dbraw/zinc/00/46/90/195004690.db2.gz GFBVNOLBMVFAAT-MRXNPFEDSA-N 1 2 458.609 3.712 50 0 JHAALO C[C@H](c1nc2ccccc2s1)[N@@H+](C)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009867714 195004693 /nfs/dbraw/zinc/00/46/93/195004693.db2.gz GFBVNOLBMVFAAT-MRXNPFEDSA-N 1 2 458.609 3.712 50 0 JHAALO CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N4CCN(c5cccc[nH+]5)CC4)n3C)cc2C1 ZINC000009949937 195032879 /nfs/dbraw/zinc/03/28/79/195032879.db2.gz FGRIOBMWYZMGRB-QGZVFWFLSA-N 1 2 482.679 3.894 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccc(F)c1 ZINC000012602731 195047940 /nfs/dbraw/zinc/04/79/40/195047940.db2.gz WCRZUUZGZWWEMR-NRFANRHFSA-N 1 2 490.988 3.519 50 0 JHAALO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCc3cn4ccccc4[nH+]3)c2)cc1 ZINC000012669118 195081814 /nfs/dbraw/zinc/08/18/14/195081814.db2.gz REDOJCDTVARKAF-UHFFFAOYSA-N 1 2 464.547 3.506 50 0 JHAALO CCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@H](c2cccs2)[NH+]2CCOCC2)nc1 ZINC000012861653 195159417 /nfs/dbraw/zinc/15/94/17/195159417.db2.gz TYFGCJLNPGMQDM-OAQYLSRUSA-N 1 2 472.636 3.844 50 0 JHAALO O=C(NCC[NH+]1CCOCC1)c1ccc(CSc2nc3cccnc3n2Cc2ccccc2)cc1 ZINC000021528308 195306430 /nfs/dbraw/zinc/30/64/30/195306430.db2.gz FCWUOEIWJMNTGT-UHFFFAOYSA-N 1 2 487.629 3.834 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl ZINC000057478367 195343394 /nfs/dbraw/zinc/34/33/94/195343394.db2.gz RUYRMPBETISIBL-HSZRJFAPSA-N 1 2 468.985 3.642 50 0 JHAALO CC(C)CCn1c(=O)c2sccc2nc1SCC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000057478599 195343803 /nfs/dbraw/zinc/34/38/03/195343803.db2.gz HYWYQGQZQXNGGE-UHFFFAOYSA-N 1 2 470.664 3.941 50 0 JHAALO COc1ccc(NC(=O)c2ccc(NC(=O)C[NH+]3CCN(c4ccccc4OC)CC3)cc2)cc1 ZINC000058120311 195365118 /nfs/dbraw/zinc/36/51/18/195365118.db2.gz RWRFZLJEDIPTFE-UHFFFAOYSA-N 1 2 474.561 3.717 50 0 JHAALO COc1ccccc1N1CC[NH+](CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)CC1 ZINC000058170545 195370761 /nfs/dbraw/zinc/37/07/61/195370761.db2.gz MHVJOEAOMSEGKS-OAQYLSRUSA-N 1 2 472.589 3.947 50 0 JHAALO C[C@H](NC(=O)c1ccccc1NC(=O)C[NH+]1CCN(c2ccccc2O)CC1)c1ccccc1 ZINC000058170499 195370917 /nfs/dbraw/zinc/37/09/17/195370917.db2.gz MVLOHXRUDQXDPN-FQEVSTJZSA-N 1 2 458.562 3.644 50 0 JHAALO CC1(C)CC(=O)c2cn(-c3ccccc3)c(=O)c(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C1 ZINC000065000620 520278286 /nfs/dbraw/zinc/27/82/86/520278286.db2.gz ITJOYWJJCLKQNB-UHFFFAOYSA-N 1 2 469.585 3.951 50 0 JHAALO CCOC(=O)C1CC[NH+]([C@H](c2ccc(OCC)cc2)C2Sc3nc(CC)nn3C2=O)CC1 ZINC000016690088 520583139 /nfs/dbraw/zinc/58/31/39/520583139.db2.gz XDVIBTZXTPCUGM-LJQANCHMSA-N 1 2 458.584 3.822 50 0 JHAALO CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1 ZINC000021870210 520796986 /nfs/dbraw/zinc/79/69/86/520796986.db2.gz JEKABMBOOBNUDZ-DHZHZOJOSA-N 1 2 476.042 3.842 50 0 JHAALO CCOc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2OC)CC3)cc1 ZINC000020467758 521067677 /nfs/dbraw/zinc/06/76/77/521067677.db2.gz BYHKHQHDTJUJRG-UHFFFAOYSA-N 1 2 480.590 3.879 50 0 JHAALO CCOc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2OC)CC3)cc1 ZINC000020467758 521067683 /nfs/dbraw/zinc/06/76/83/521067683.db2.gz BYHKHQHDTJUJRG-UHFFFAOYSA-N 1 2 480.590 3.879 50 0 JHAALO CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1 ZINC000014803964 521233805 /nfs/dbraw/zinc/23/38/05/521233805.db2.gz DDYNSHDFKLDHNG-GOSISDBHSA-N 1 2 479.537 3.735 50 0 JHAALO CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000016742222 521419125 /nfs/dbraw/zinc/41/91/25/521419125.db2.gz QYSNCTVTHQKNRC-XMMPIXPASA-N 1 2 462.546 3.768 50 0 JHAALO CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012414889 521619510 /nfs/dbraw/zinc/61/95/10/521619510.db2.gz NBTOQKNYLVNLJK-UHFFFAOYSA-N 1 2 471.604 3.806 50 0 JHAALO COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCCC[NH+]3CCOCC3)c3ccc(C)cc3)n2)cc1 ZINC000015441397 523179255 /nfs/dbraw/zinc/17/92/55/523179255.db2.gz WMYOZSISCPWTSA-HSZRJFAPSA-N 1 2 495.649 3.851 50 0 JHAALO CCc1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(=O)cc(C)n1Cc1ccccc1OC ZINC000014889063 523686564 /nfs/dbraw/zinc/68/65/64/523686564.db2.gz XLULMHFOFIQHMQ-UHFFFAOYSA-N 1 2 459.590 3.734 50 0 JHAALO COCC[N@@H+](Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[nH]1)C[C@H](O)COC(C)(C)C ZINC000036205595 523775962 /nfs/dbraw/zinc/77/59/62/523775962.db2.gz CVGJMCGHBNCCRC-SFHVURJKSA-N 1 2 459.612 3.584 50 0 JHAALO COCC[N@H+](Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[nH]1)C[C@H](O)COC(C)(C)C ZINC000036205595 523775964 /nfs/dbraw/zinc/77/59/64/523775964.db2.gz CVGJMCGHBNCCRC-SFHVURJKSA-N 1 2 459.612 3.584 50 0 JHAALO COCCNC(=O)c1ccc(CSc2nc(N3CCN(c4ccccc4F)CC3)cc(C)[nH+]2)cc1 ZINC000036053827 523923145 /nfs/dbraw/zinc/92/31/45/523923145.db2.gz MSFCNRSOTXGNIE-UHFFFAOYSA-N 1 2 495.624 3.919 50 0 JHAALO COc1ccc(Cn2c(C(=O)NCC[NH+]3CCOCC3)cc3sc(Br)cc32)cc1 ZINC000037541781 524256177 /nfs/dbraw/zinc/25/61/77/524256177.db2.gz RLOOCUTUPJKBLD-UHFFFAOYSA-N 1 2 478.412 3.584 50 0 JHAALO COc1ccccc1CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C)cc2)CC1 ZINC000036255700 524418482 /nfs/dbraw/zinc/41/84/82/524418482.db2.gz QVPQKDLTXHLOBS-AREMUKBSSA-N 1 2 463.622 3.679 50 0 JHAALO Cc1cccc(N2CC[NH+](CCNC(=O)c3nnc(C(=O)Nc4cccc(Cl)c4)s3)CC2)c1C ZINC000033060374 524553952 /nfs/dbraw/zinc/55/39/52/524553952.db2.gz OGFONIQVAYMYIG-UHFFFAOYSA-N 1 2 499.040 3.613 50 0 JHAALO Cc1cccc(N2CC[NH+](CCNC(=O)[C@@H]3CCCN(c4nc5ccc(Cl)cc5[nH]4)C3)CC2)c1C ZINC000033071599 524555265 /nfs/dbraw/zinc/55/52/65/524555265.db2.gz MTEKRPVYHIMKQV-OAQYLSRUSA-N 1 2 495.071 3.988 50 0 JHAALO Cc1cc(O)c([C@H](c2ccc(F)cc2)[NH+]2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccco1 ZINC000022698257 525324551 /nfs/dbraw/zinc/32/45/51/525324551.db2.gz AMBFVCOGOQPWGC-SANMLTNESA-N 1 2 474.536 3.949 50 0 JHAALO COc1ccc2oc(=O)cc(C[NH+]3CCN(C(=O)c4ccccc4Br)CC3)c2c1 ZINC000020463622 525683709 /nfs/dbraw/zinc/68/37/09/525683709.db2.gz REHWILSAUOFXSF-UHFFFAOYSA-N 1 2 457.324 3.522 50 0 JHAALO Cc1ccc(-c2nn(CN3CC[NH+]([C@@H](C)C(=O)NC4CC4)CC3)c(=S)n2-c2ccc(C)cc2)cc1 ZINC000022809064 525842132 /nfs/dbraw/zinc/84/21/32/525842132.db2.gz OIQZEQIIIOBWKG-NRFANRHFSA-N 1 2 490.677 3.929 50 0 JHAALO COc1cccc(C[N@@H+]2CCc3nc(SCC(=O)Nc4ccc(C)cc4)[nH]c(=O)c3C2)c1 ZINC000021810415 525954138 /nfs/dbraw/zinc/95/41/38/525954138.db2.gz WBBJEDWZKQFAQG-UHFFFAOYSA-N 1 2 450.564 3.788 50 0 JHAALO COc1cccc(C[N@H+]2CCc3nc(SCC(=O)Nc4ccc(C)cc4)[nH]c(=O)c3C2)c1 ZINC000021810415 525954145 /nfs/dbraw/zinc/95/41/45/525954145.db2.gz WBBJEDWZKQFAQG-UHFFFAOYSA-N 1 2 450.564 3.788 50 0 JHAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@H]1CCCN(C(=O)COc2ccccc2Cl)C1 ZINC000014979499 526101513 /nfs/dbraw/zinc/10/15/13/526101513.db2.gz KPJKSDPKUDXSSS-IBGZPJMESA-N 1 2 491.057 3.648 50 0 JHAALO Cc1ccc2c(C[NH+]3CCN(CC(=O)Nc4cccc(C(F)(F)F)c4)CC3)cc(=O)oc2c1 ZINC000020407853 526129433 /nfs/dbraw/zinc/12/94/33/526129433.db2.gz SLNZFCAKARYFSE-UHFFFAOYSA-N 1 2 459.468 3.877 50 0 JHAALO C[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021847870 526144076 /nfs/dbraw/zinc/14/40/76/526144076.db2.gz FCERZHGDTQFXIF-HXUWFJFHSA-N 1 2 450.583 3.550 50 0 JHAALO C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)[N@@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022787492 526146697 /nfs/dbraw/zinc/14/66/97/526146697.db2.gz HJFVQGXFNHSVSF-HXUWFJFHSA-N 1 2 452.599 3.728 50 0 JHAALO C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)[N@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022787492 526146706 /nfs/dbraw/zinc/14/67/06/526146706.db2.gz HJFVQGXFNHSVSF-HXUWFJFHSA-N 1 2 452.599 3.728 50 0 JHAALO O[C@H](COc1ccc(Br)cc1Br)C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000022836306 526289759 /nfs/dbraw/zinc/28/97/59/526289759.db2.gz GHRVFJFVENJZOZ-SFHVURJKSA-N 1 2 484.232 3.769 50 0 JHAALO O=C(CCc1cnn(-c2ccccc2)c1)N1CC[NH+](CCOc2cccc(Br)c2)CC1 ZINC000048236214 526640814 /nfs/dbraw/zinc/64/08/14/526640814.db2.gz FTRYECBEZUQYIS-UHFFFAOYSA-N 1 2 483.410 3.791 50 0 JHAALO O=C(CN1CC[NH+](CCOc2ccc(Cl)cc2)CC1)Nc1ccccc1C(=O)NC1CCCC1 ZINC000022801953 526771572 /nfs/dbraw/zinc/77/15/72/526771572.db2.gz XOSSZJFYEAJHCG-UHFFFAOYSA-N 1 2 485.028 3.648 50 0 JHAALO Cc1sc(NS(=O)(=O)c2ccc(Cl)cc2)nc1C(=O)NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000012296366 526884994 /nfs/dbraw/zinc/88/49/94/526884994.db2.gz HZXSYXJULHJHAR-MAUKXSAKSA-N 1 2 483.059 3.900 50 0 biogenic JHAALO Cc1sc(NS(=O)(=O)c2ccc(Cl)cc2)nc1C(=O)NC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000012296366 526884996 /nfs/dbraw/zinc/88/49/96/526884996.db2.gz HZXSYXJULHJHAR-MAUKXSAKSA-N 1 2 483.059 3.900 50 0 biogenic JHAALO O=C(NC1CCCCCC1)[C@@H]1C[C@H](n2cnnn2)C[N@@H+]1Cc1ccc(OCc2ccccc2)cc1 ZINC000014996166 527518757 /nfs/dbraw/zinc/51/87/57/527518757.db2.gz KIAHSGGOXFHRIV-AHWVRZQESA-N 1 2 474.609 3.907 50 0 JHAALO O=C(NC1CCCCCC1)[C@@H]1C[C@H](n2cnnn2)C[N@H+]1Cc1ccc(OCc2ccccc2)cc1 ZINC000014996166 527518763 /nfs/dbraw/zinc/51/87/63/527518763.db2.gz KIAHSGGOXFHRIV-AHWVRZQESA-N 1 2 474.609 3.907 50 0 JHAALO COc1ccc(-n2c3nnc(S)n3c3sc4c(c3c2=O)CC[N@@H+](Cc2ccccc2)C4)cc1 ZINC000002288330 554134115 /nfs/dbraw/zinc/13/41/15/554134115.db2.gz QRVUJNUHEASIAG-UHFFFAOYSA-N 1 2 475.599 3.951 50 0 JHAALO COc1ccc(-n2c3nnc(S)n3c3sc4c(c3c2=O)CC[N@H+](Cc2ccccc2)C4)cc1 ZINC000002288330 554134118 /nfs/dbraw/zinc/13/41/18/554134118.db2.gz QRVUJNUHEASIAG-UHFFFAOYSA-N 1 2 475.599 3.951 50 0 JHAALO C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000008740288 554642436 /nfs/dbraw/zinc/64/24/36/554642436.db2.gz WVKNKNKVHAFAEV-RUDQGUPGSA-N 1 2 478.637 3.768 50 0 biogenic JHAALO C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000008740288 554642438 /nfs/dbraw/zinc/64/24/38/554642438.db2.gz WVKNKNKVHAFAEV-RUDQGUPGSA-N 1 2 478.637 3.768 50 0 biogenic JHAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1 ZINC000008746522 554649575 /nfs/dbraw/zinc/64/95/75/554649575.db2.gz DNXJQYCJCVJRPQ-JOCHJYFZSA-N 1 2 470.570 3.643 50 0 JHAALO O=C(c1c(=O)[nH]nc(-c2ccccc2)c1-c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000008844295 554741356 /nfs/dbraw/zinc/74/13/56/554741356.db2.gz NSZBRIVLKOFHJN-UHFFFAOYSA-N 1 2 494.551 3.791 50 0 JHAALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)N(C)CC(=O)Nc1cc(C)ccc1C ZINC000008849746 554747111 /nfs/dbraw/zinc/74/71/11/554747111.db2.gz DNYXHPSQIGZXIO-UHFFFAOYSA-N 1 2 462.388 3.603 50 0 JHAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)N(C)CC(=O)Nc1cc(C)ccc1C ZINC000008849746 554747115 /nfs/dbraw/zinc/74/71/15/554747115.db2.gz DNYXHPSQIGZXIO-UHFFFAOYSA-N 1 2 462.388 3.603 50 0 JHAALO Cc1c(C)c2c(OCC(=O)N3CCN(c4cccc[nH+]4)CC3)cc3c(c2oc1=O)CCC(C)(C)O3 ZINC000008990587 554852017 /nfs/dbraw/zinc/85/20/17/554852017.db2.gz JOOPRKSYUTVRQV-UHFFFAOYSA-N 1 2 477.561 3.636 50 0 JHAALO COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(N)cc(C)[nH+]2)cc1OC ZINC000009118070 554907739 /nfs/dbraw/zinc/90/77/39/554907739.db2.gz IUKQOTUIXJGFDE-INIZCTEOSA-N 1 2 469.592 3.916 50 0 JHAALO CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CC[NH+](CC)CC3)cc21 ZINC000009119000 554909363 /nfs/dbraw/zinc/90/93/63/554909363.db2.gz XHVUKMQIEFFDFC-UHFFFAOYSA-N 1 2 471.598 3.915 50 0 JHAALO C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009200790 554971983 /nfs/dbraw/zinc/97/19/83/554971983.db2.gz HWQNXXXKJOJZQU-IBGZPJMESA-N 1 2 452.580 3.928 50 0 JHAALO CC1CC[NH+](Cc2nc3scc(-c4cccs4)c3c(=O)n2CC(=O)NC[C@@H]2CCCO2)CC1 ZINC000009219082 554987938 /nfs/dbraw/zinc/98/79/38/554987938.db2.gz GKBCDCKJSYORKE-KRWDZBQOSA-N 1 2 486.663 3.714 50 0 JHAALO O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009251596 555025771 /nfs/dbraw/zinc/02/57/71/555025771.db2.gz AIBCTJXJZHNHPJ-UHFFFAOYSA-N 1 2 458.591 3.640 50 0 JHAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 ZINC000009378203 555139990 /nfs/dbraw/zinc/13/99/90/555139990.db2.gz PJDQUYMWHAPHTO-UHFFFAOYSA-N 1 2 482.993 3.907 50 0 JHAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000009466751 555243074 /nfs/dbraw/zinc/24/30/74/555243074.db2.gz KHDXDZBNVJEHJI-UHFFFAOYSA-N 1 2 475.014 3.993 50 0 JHAALO CCn1c(C[N@@H+]2CCC[C@@H]2c2ccc(OC)cc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000009467485 555244823 /nfs/dbraw/zinc/24/48/23/555244823.db2.gz FCHIJWQNOZEBQI-OAQYLSRUSA-N 1 2 472.611 3.661 50 0 JHAALO CCn1c(C[N@H+]2CCC[C@@H]2c2ccc(OC)cc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000009467485 555244825 /nfs/dbraw/zinc/24/48/25/555244825.db2.gz FCHIJWQNOZEBQI-OAQYLSRUSA-N 1 2 472.611 3.661 50 0 JHAALO O=C(C[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000009477452 555258463 /nfs/dbraw/zinc/25/84/63/555258463.db2.gz YQQSCSSZPFGXNC-LEWJYISDSA-N 1 2 483.659 3.692 50 0 JHAALO O=C(C[N@H+]1CCC[C@H](c2nc3ccccc3s2)C1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000009477452 555258466 /nfs/dbraw/zinc/25/84/66/555258466.db2.gz YQQSCSSZPFGXNC-LEWJYISDSA-N 1 2 483.659 3.692 50 0 JHAALO CCOC(=O)c1ccccc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1 ZINC000009517646 555310460 /nfs/dbraw/zinc/31/04/60/555310460.db2.gz DLDDTZDTYLEORV-UHFFFAOYSA-N 1 2 451.483 3.862 50 0 JHAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)N2CCN(c3ccccc3)CC2)c(C)c1 ZINC000009517737 555310758 /nfs/dbraw/zinc/31/07/58/555310758.db2.gz IXBUGYWWDAKHHT-UHFFFAOYSA-N 1 2 458.591 3.873 50 0 JHAALO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1ccccc1C(=O)NCCc1ccccc1 ZINC000013165178 555368204 /nfs/dbraw/zinc/36/82/04/555368204.db2.gz KYEBGPPZZWACPE-UHFFFAOYSA-N 1 2 497.599 3.578 50 0 JHAALO Cc1cc(N2CCN(C(=O)Cc3c(C)c4ccc(O)c(C)c4oc3=O)CC2)[nH+]c2ccccc12 ZINC000009575244 555371397 /nfs/dbraw/zinc/37/13/97/555371397.db2.gz BWMYCKUQNSFFAM-UHFFFAOYSA-N 1 2 457.530 3.863 50 0 JHAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009595885 555412137 /nfs/dbraw/zinc/41/21/37/555412137.db2.gz ZQIZWNWHJMLDLW-NRFANRHFSA-N 1 2 495.649 3.733 50 0 JHAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009595885 555412140 /nfs/dbraw/zinc/41/21/40/555412140.db2.gz ZQIZWNWHJMLDLW-NRFANRHFSA-N 1 2 495.649 3.733 50 0 JHAALO Cc1ccc(Cl)c2sc(N(CC[NH+](C)C)C(=O)c3cccc(S(C)(=O)=O)c3)nc21 ZINC000009708000 555432449 /nfs/dbraw/zinc/43/24/49/555432449.db2.gz NEGWMKHPLSXVJX-UHFFFAOYSA-N 1 2 452.001 3.870 50 0 JHAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000009712416 555436651 /nfs/dbraw/zinc/43/66/51/555436651.db2.gz XGIXZGCKZVWQIZ-OAQYLSRUSA-N 1 2 455.561 3.877 50 0 JHAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccs1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000009712416 555436654 /nfs/dbraw/zinc/43/66/54/555436654.db2.gz XGIXZGCKZVWQIZ-OAQYLSRUSA-N 1 2 455.561 3.877 50 0 JHAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009821892 555524087 /nfs/dbraw/zinc/52/40/87/555524087.db2.gz IDADUSOMFLZYRW-HSZRJFAPSA-N 1 2 499.633 3.798 50 0 JHAALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009821892 555524090 /nfs/dbraw/zinc/52/40/90/555524090.db2.gz IDADUSOMFLZYRW-HSZRJFAPSA-N 1 2 499.633 3.798 50 0 JHAALO O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000009821843 555524194 /nfs/dbraw/zinc/52/41/94/555524194.db2.gz PUXUXZPGXNFEIQ-FQEVSTJZSA-N 1 2 490.526 3.747 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COc3ccc4ccccc4c3Cl)CC2)c(C)c1 ZINC000019879909 555525219 /nfs/dbraw/zinc/52/52/19/555525219.db2.gz ZKXOUKXIPKSECW-NRFANRHFSA-N 1 2 489.037 3.856 50 0 JHAALO O=C(c1cc(Cl)nc(Cl)c1)N1CC[NH+](Cc2cc3cccc4c3n(c2=O)CCC4)CC1 ZINC000019925377 555540867 /nfs/dbraw/zinc/54/08/67/555540867.db2.gz VTIYRHVMANWJHX-UHFFFAOYSA-N 1 2 457.361 3.608 50 0 JHAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1cccc(Cl)c1Cl ZINC000019928989 555545401 /nfs/dbraw/zinc/54/54/01/555545401.db2.gz GVDSRTJKRLZKTM-RMKNXTFCSA-N 1 2 482.433 3.617 50 0 JHAALO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000013779167 555618122 /nfs/dbraw/zinc/61/81/22/555618122.db2.gz WETSWUKPCWPWJD-QYOOZWMWSA-N 1 2 493.519 3.878 50 0 JHAALO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000013779167 555618126 /nfs/dbraw/zinc/61/81/26/555618126.db2.gz WETSWUKPCWPWJD-QYOOZWMWSA-N 1 2 493.519 3.878 50 0 JHAALO O=C(Nc1nc2ccccc2n1CC[NH+]1CCOCC1)c1ccnn1COc1ccccc1Cl ZINC000013959990 555662940 /nfs/dbraw/zinc/66/29/40/555662940.db2.gz VYHKVVCAJBKXOZ-UHFFFAOYSA-N 1 2 480.956 3.507 50 0 JHAALO CN(Cc1nc2ccccc2s1)C(=O)C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000014085164 555683903 /nfs/dbraw/zinc/68/39/03/555683903.db2.gz HQRYQFVGWRLQNQ-UHFFFAOYSA-N 1 2 465.575 3.621 50 0 JHAALO CCc1c(C)sc(NC(=S)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1C(=O)OC ZINC000020191455 555692721 /nfs/dbraw/zinc/69/27/21/555692721.db2.gz HVDDCRBUPDDTSL-UHFFFAOYSA-N 1 2 461.609 3.649 50 0 JHAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](c3ccccc3)C2)=NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020283883 555753231 /nfs/dbraw/zinc/75/32/31/555753231.db2.gz PTXVGSUXINJWCF-YADARESESA-N 1 2 479.577 3.755 50 0 JHAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](c3ccccc3)C2)=NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020283883 555753233 /nfs/dbraw/zinc/75/32/33/555753233.db2.gz PTXVGSUXINJWCF-YADARESESA-N 1 2 479.577 3.755 50 0 JHAALO CC(C)Oc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020307986 555763871 /nfs/dbraw/zinc/76/38/71/555763871.db2.gz XRQVSXRVHPBJET-DEOSSOPVSA-N 1 2 462.546 3.848 50 0 JHAALO COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2cccc(OC(C)C)c2)N(CCC[NH+]2CCOCC2)C1=O ZINC000020308356 555764494 /nfs/dbraw/zinc/76/44/94/555764494.db2.gz CUYXWVLGJKKEHB-RUZDIDTESA-N 1 2 492.572 3.856 50 0 JHAALO Cc1cccn2cc(COc3ccc(C(=O)NC4CCN(C(=O)c5ccco5)CC4)cc3)[nH+]c12 ZINC000011531219 555786145 /nfs/dbraw/zinc/78/61/45/555786145.db2.gz NCEYNXZMZJRZAF-UHFFFAOYSA-N 1 2 458.518 3.849 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3cccc(Cl)c3)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560228 555811059 /nfs/dbraw/zinc/81/10/59/555811059.db2.gz DENMMEYMDDFTSO-HSZRJFAPSA-N 1 2 468.985 3.642 50 0 JHAALO COc1ccc(C(=O)Nc2ccccc2C(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)cc1 ZINC000021135025 555850151 /nfs/dbraw/zinc/85/01/51/555850151.db2.gz YFPVSVGDNLEERA-UHFFFAOYSA-N 1 2 486.572 3.780 50 0 JHAALO Cc1ccc(F)cc1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000015078413 555872347 /nfs/dbraw/zinc/87/23/47/555872347.db2.gz VMBINRUZUHVNMM-UHFFFAOYSA-N 1 2 467.566 3.893 50 0 JHAALO O=C(CN1C(=O)c2ccccc2C1=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022242102 555895814 /nfs/dbraw/zinc/89/58/14/555895814.db2.gz MMSNWOPPWLWURH-RUZDIDTESA-N 1 2 473.960 3.870 50 0 JHAALO COc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](Cc2ccccc2)C3)c1OC ZINC000015391366 555902765 /nfs/dbraw/zinc/90/27/65/555902765.db2.gz RNUTXLQOPHMXNQ-UHFFFAOYSA-N 1 2 451.548 3.675 50 0 JHAALO COc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](Cc2ccccc2)C3)c1OC ZINC000015391366 555902767 /nfs/dbraw/zinc/90/27/67/555902767.db2.gz RNUTXLQOPHMXNQ-UHFFFAOYSA-N 1 2 451.548 3.675 50 0 JHAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)Nc4ccc(C)cc4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414806 555906484 /nfs/dbraw/zinc/90/64/84/555906484.db2.gz OUTOCBRDKUGENG-QHCPKHFHSA-N 1 2 498.543 3.538 50 0 biogenic JHAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)Nc4ccc(C)cc4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414806 555906487 /nfs/dbraw/zinc/90/64/87/555906487.db2.gz OUTOCBRDKUGENG-QHCPKHFHSA-N 1 2 498.543 3.538 50 0 biogenic JHAALO CC[N@@H+](CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2 ZINC000015420081 555908035 /nfs/dbraw/zinc/90/80/35/555908035.db2.gz HKYBWRRVGPILBW-GOSISDBHSA-N 1 2 450.583 3.662 50 0 JHAALO CC[N@H+](CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2 ZINC000015420081 555908041 /nfs/dbraw/zinc/90/80/41/555908041.db2.gz HKYBWRRVGPILBW-GOSISDBHSA-N 1 2 450.583 3.662 50 0 JHAALO O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015679394 555944765 /nfs/dbraw/zinc/94/47/65/555944765.db2.gz ZEUIEYJOYLGUIR-UHFFFAOYSA-N 1 2 469.339 3.526 50 0 JHAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)[NH+]1CCC3(CC1)OCCO3)S2 ZINC000022854063 555960632 /nfs/dbraw/zinc/96/06/32/555960632.db2.gz VRQLITAGERCEJX-MRXNPFEDSA-N 1 2 479.400 3.750 50 0 JHAALO C[C@@H](NC(=O)[C@@H](C)[NH+]1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1ccccc1 ZINC000022912785 555968357 /nfs/dbraw/zinc/96/83/57/555968357.db2.gz KXXCKOWWJASKJT-QZTJIDSGSA-N 1 2 462.516 3.527 50 0 JHAALO Cc1ccc(NC(=O)CN2CC[NH+](C[C@@H](O)COc3ccc(Oc4ccccc4)cc3)CC2)cc1 ZINC000022933276 555985536 /nfs/dbraw/zinc/98/55/36/555985536.db2.gz UPVRHUPHPKPAFM-XMMPIXPASA-N 1 2 475.589 3.783 50 0 JHAALO Cc1ccc(S(=O)(=O)N(Cc2cccc(C(F)(F)F)c2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996880 555996532 /nfs/dbraw/zinc/99/65/32/555996532.db2.gz QIBTYAPXTUKJNI-UHFFFAOYSA-N 1 2 455.502 3.572 50 0 JHAALO Brc1cccc(CN2CCc3nc(N4CCN(c5cccc[nH+]5)CC4)ncc3C2)c1 ZINC000015779617 555998168 /nfs/dbraw/zinc/99/81/68/555998168.db2.gz SXDTWBSTFFNDAP-UHFFFAOYSA-N 1 2 465.399 3.519 50 0 JHAALO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2cn3cccc(C)c3[nH+]2)cc1 ZINC000012535673 556008172 /nfs/dbraw/zinc/00/81/72/556008172.db2.gz RHQKMHBVCBKKSI-UHFFFAOYSA-N 1 2 465.531 3.833 50 0 JHAALO Cc1cc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc32)[NH+]2CCOCC2)c2ccccc2n1 ZINC000023107700 556008834 /nfs/dbraw/zinc/00/88/34/556008834.db2.gz SUJJGUPOKFYOLS-SANMLTNESA-N 1 2 468.557 3.825 50 0 JHAALO C[C@@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)C(=O)N(C)Cc1[nH+]ccn1C ZINC000012539734 556013173 /nfs/dbraw/zinc/01/31/73/556013173.db2.gz PLCXIEGSEZEPKI-CQSZACIVSA-N 1 2 453.593 3.665 50 0 JHAALO Cc1ccccc1CC(=O)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](Cc3cccc(F)c3)CC2)CC1 ZINC000023129312 556018575 /nfs/dbraw/zinc/01/85/75/556018575.db2.gz PPCVTLMRYIPBMK-RUZDIDTESA-N 1 2 463.597 3.650 50 0 JHAALO Cc1cccc(CC(=O)N2CCC3(C[C@@H]3C(=O)N3CC[NH+](Cc4cccc(F)c4)CC3)CC2)c1 ZINC000023130275 556019246 /nfs/dbraw/zinc/01/92/46/556019246.db2.gz RFAIGSZJZDQURJ-RUZDIDTESA-N 1 2 463.597 3.650 50 0 JHAALO COc1ccc([C@H](NC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)c2[nH+]ccn2C)cc1 ZINC000012547224 556024089 /nfs/dbraw/zinc/02/40/89/556024089.db2.gz YRCXRCPYONGJJX-NRFANRHFSA-N 1 2 450.539 3.973 50 0 JHAALO COC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153895 556024790 /nfs/dbraw/zinc/02/47/90/556024790.db2.gz GWJXPGSJMHJXJI-HXUWFJFHSA-N 1 2 464.543 3.872 50 0 JHAALO COC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153895 556024794 /nfs/dbraw/zinc/02/47/94/556024794.db2.gz GWJXPGSJMHJXJI-HXUWFJFHSA-N 1 2 464.543 3.872 50 0 JHAALO O=S(=O)(c1ccc2oc(=S)n(C[N@@H+](Cc3ccccc3F)C3CC3)c2c1)N1CCOCC1 ZINC000012552948 556036276 /nfs/dbraw/zinc/03/62/76/556036276.db2.gz YNBGOUUHRYEYDU-UHFFFAOYSA-N 1 2 477.583 3.746 50 0 JHAALO O=S(=O)(c1ccc2oc(=S)n(C[N@H+](Cc3ccccc3F)C3CC3)c2c1)N1CCOCC1 ZINC000012552948 556036280 /nfs/dbraw/zinc/03/62/80/556036280.db2.gz YNBGOUUHRYEYDU-UHFFFAOYSA-N 1 2 477.583 3.746 50 0 JHAALO CC[C@]1(c2ccc(OC)cc2)NC(=O)N(C[N@H+](C)Cc2ccccc2N2CCCCC2)C1=O ZINC000012557467 556045467 /nfs/dbraw/zinc/04/54/67/556045467.db2.gz XJSHOHFAGFBPTP-AREMUKBSSA-N 1 2 450.583 3.932 50 0 JHAALO CC[C@]1(c2ccc(OC)cc2)NC(=O)N(C[N@@H+](C)Cc2ccccc2N2CCCCC2)C1=O ZINC000012557467 556045472 /nfs/dbraw/zinc/04/54/72/556045472.db2.gz XJSHOHFAGFBPTP-AREMUKBSSA-N 1 2 450.583 3.932 50 0 JHAALO CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)cc1 ZINC000015880097 556051744 /nfs/dbraw/zinc/05/17/44/556051744.db2.gz LTWMJGQSUWSWMP-UHFFFAOYSA-N 1 2 464.657 3.686 50 0 JHAALO CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)cc1 ZINC000015880097 556051746 /nfs/dbraw/zinc/05/17/46/556051746.db2.gz LTWMJGQSUWSWMP-UHFFFAOYSA-N 1 2 464.657 3.686 50 0 JHAALO C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCCc4cn5ccccc5[nH+]4)c23)C1 ZINC000023617961 556080388 /nfs/dbraw/zinc/08/03/88/556080388.db2.gz VLQVCZKKGRGBGG-QGZVFWFLSA-N 1 2 462.623 3.951 50 0 JHAALO COc1cc2c(cc1OC)C[N@@H+]([C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CC2 ZINC000012692025 556102393 /nfs/dbraw/zinc/10/23/93/556102393.db2.gz DBQWKKUDWYTYMM-MRXNPFEDSA-N 1 2 493.526 3.945 50 0 JHAALO COc1cc2c(cc1OC)C[N@H+]([C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CC2 ZINC000012692025 556102398 /nfs/dbraw/zinc/10/23/98/556102398.db2.gz DBQWKKUDWYTYMM-MRXNPFEDSA-N 1 2 493.526 3.945 50 0 JHAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1 ZINC000023968431 556108978 /nfs/dbraw/zinc/10/89/78/556108978.db2.gz SEHJBXYKYMBTMR-RUZDIDTESA-N 1 2 455.562 3.591 50 0 JHAALO O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023983431 556111407 /nfs/dbraw/zinc/11/14/07/556111407.db2.gz JEKNTQKANUPLBY-UHFFFAOYSA-N 1 2 467.529 3.621 50 0 JHAALO COc1ccccc1NC(=O)COc1ccc(C(=O)N2CC[NH+](Cc3cccs3)CC2)cc1OC ZINC000023990291 556114798 /nfs/dbraw/zinc/11/47/98/556114798.db2.gz JOKFIDOBAXTLAD-UHFFFAOYSA-N 1 2 495.601 3.741 50 0 JHAALO COc1cc(OC)cc([C@@H](NC(=O)c2sc(NC(=O)C3CC3)cc2C)c2[nH+]ccn2C)c1 ZINC000024024635 556117368 /nfs/dbraw/zinc/11/73/68/556117368.db2.gz VZPCSIOFERHANE-LJQANCHMSA-N 1 2 454.552 3.675 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)c3c[nH]c(=S)n3-c3ccccc3)CC2)c(OC)c1OC ZINC000024134638 556122746 /nfs/dbraw/zinc/12/27/46/556122746.db2.gz VMQBPQURKUBHOA-UHFFFAOYSA-N 1 2 468.579 3.519 50 0 JHAALO Cc1cc(C)c(S(=O)(=O)N2CC[NH+](C[C@H](O)COc3cccc4ccccc43)CC2)c(C)c1 ZINC000016043697 556123298 /nfs/dbraw/zinc/12/32/98/556123298.db2.gz MIXVZAALXPTQRF-QHCPKHFHSA-N 1 2 468.619 3.511 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)CCc3c(C)nc4c5ccccc5nn4c3C)CC2)cc1 ZINC000024334588 556129702 /nfs/dbraw/zinc/12/97/02/556129702.db2.gz VBJCPSKNOOHWLT-UHFFFAOYSA-N 1 2 457.578 3.785 50 0 JHAALO CC1CCC(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)CC1 ZINC000012923731 556142209 /nfs/dbraw/zinc/14/22/09/556142209.db2.gz YWQGWKSLTNURBH-UHFFFAOYSA-N 1 2 455.624 3.502 50 0 JHAALO CCc1ccc[n+](C2=C(c3c(C)[nH]n(-c4ccccc4)c3=O)C(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000016571131 556143839 /nfs/dbraw/zinc/14/38/39/556143839.db2.gz WQGRWQIFWMPXJV-UHFFFAOYSA-O 1 2 465.533 3.986 50 0 JHAALO O=C(CSc1nnc(NCc2ccc(F)cc2)s1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024714599 556146460 /nfs/dbraw/zinc/14/64/60/556146460.db2.gz ZIVMVLAPCHBJKC-UHFFFAOYSA-N 1 2 487.626 3.530 50 0 JHAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000025045692 556173670 /nfs/dbraw/zinc/17/36/70/556173670.db2.gz ZWRAJONFVPBWPK-UHFFFAOYSA-N 1 2 466.611 3.514 50 0 JHAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000025045692 556173674 /nfs/dbraw/zinc/17/36/74/556173674.db2.gz ZWRAJONFVPBWPK-UHFFFAOYSA-N 1 2 466.611 3.514 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3sc(NC(=O)C(C)(C)C)cc3C)CC2)cc1 ZINC000025056352 556176101 /nfs/dbraw/zinc/17/61/01/556176101.db2.gz HHDSNPPQYQWKNR-UHFFFAOYSA-N 1 2 459.612 3.887 50 0 JHAALO C[C@H]1CCCC[C@H]1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000013011688 556203509 /nfs/dbraw/zinc/20/35/09/556203509.db2.gz IEJGACWLYGAHGN-GBXCKJPGSA-N 1 2 455.624 3.502 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(OC(F)F)cc3)c2)CC1 ZINC000013013101 556204469 /nfs/dbraw/zinc/20/44/69/556204469.db2.gz YBQYTNJXALAKEI-UHFFFAOYSA-N 1 2 473.929 3.520 50 0 JHAALO Cc1ccc(C)c(S(=O)(=O)Nc2ccc(Nc3nc(N4CCOCC4)cc(C)[nH+]3)cc2)c1 ZINC000017026553 556206595 /nfs/dbraw/zinc/20/65/95/556206595.db2.gz UXJFUNDSRLZFHV-UHFFFAOYSA-N 1 2 453.568 3.783 50 0 JHAALO CC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1 ZINC000025306882 556207999 /nfs/dbraw/zinc/20/79/99/556207999.db2.gz DGUQJPHTKUJUPK-QHCPKHFHSA-N 1 2 451.592 3.570 50 0 JHAALO Cc1cc(=O)c(C(=O)NC[C@H](c2ccsc2)[NH+](C)C)nn1-c1ccccc1C(F)(F)F ZINC000025331023 556209548 /nfs/dbraw/zinc/20/95/48/556209548.db2.gz HYTLZFRNLKERRF-QGZVFWFLSA-N 1 2 450.486 3.654 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3c(C)nn(-c4ccc(F)cc4)c3Cl)CC2)cc1 ZINC000013029811 556224453 /nfs/dbraw/zinc/22/44/53/556224453.db2.gz SSEYMMOUSRTBFV-UHFFFAOYSA-N 1 2 472.948 3.819 50 0 JHAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)NC(=O)Nc1ccc(Br)cc1 ZINC000017308168 556256331 /nfs/dbraw/zinc/25/63/31/556256331.db2.gz BMZMWFOJTFAETM-MRXNPFEDSA-N 1 2 452.374 3.840 50 0 JHAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)NC(=O)Nc1ccc(Br)cc1 ZINC000017308168 556256332 /nfs/dbraw/zinc/25/63/32/556256332.db2.gz BMZMWFOJTFAETM-MRXNPFEDSA-N 1 2 452.374 3.840 50 0 JHAALO COc1cc(C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)ccc1OCc1c(C)noc1C ZINC000017795901 556266949 /nfs/dbraw/zinc/26/69/49/556266949.db2.gz LQFFOLOKGLKBKO-JOCHJYFZSA-N 1 2 465.550 3.510 50 0 JHAALO COc1cc(C(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)ccc1OCc1c(C)noc1C ZINC000017795901 556266952 /nfs/dbraw/zinc/26/69/52/556266952.db2.gz LQFFOLOKGLKBKO-JOCHJYFZSA-N 1 2 465.550 3.510 50 0 JHAALO COc1cccc([C@@H](CNC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN32)[NH+]2CCCC2)c1 ZINC000017909183 556270699 /nfs/dbraw/zinc/27/06/99/556270699.db2.gz DZSAJQOPQZIERA-HSZRJFAPSA-N 1 2 496.633 3.743 50 0 JHAALO O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000017951696 556272418 /nfs/dbraw/zinc/27/24/18/556272418.db2.gz CNUXKJVOYXFDRT-UHFFFAOYSA-N 1 2 476.650 3.694 50 0 JHAALO C[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000027537642 556294297 /nfs/dbraw/zinc/29/42/97/556294297.db2.gz PZWOKYBLBUSGPR-HXUWFJFHSA-N 1 2 454.014 3.968 50 0 JHAALO COc1cccc(CN(C(=O)C[N@@H+]2CCC[C@@H]2C(=O)N(C)C)C23CC4CC(CC(C4)C2)C3)c1 ZINC000027566691 556297514 /nfs/dbraw/zinc/29/75/14/556297514.db2.gz ONAPDHQJYDYHDC-JRMGEIGVSA-N 1 2 453.627 3.545 50 0 JHAALO COc1cccc(CN(C(=O)C[N@H+]2CCC[C@@H]2C(=O)N(C)C)C23CC4CC(CC(C4)C2)C3)c1 ZINC000027566691 556297516 /nfs/dbraw/zinc/29/75/16/556297516.db2.gz ONAPDHQJYDYHDC-JRMGEIGVSA-N 1 2 453.627 3.545 50 0 JHAALO O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000013126840 556342313 /nfs/dbraw/zinc/34/23/13/556342313.db2.gz YJFXOHBTPIKPGT-UHFFFAOYSA-N 1 2 467.570 3.982 50 0 JHAALO O=C([C@@H]1CC12CCN(C(=O)[C@H]1C[C@@H]3C=C[C@H]1C3)CC2)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000019740102 556363603 /nfs/dbraw/zinc/36/36/03/556363603.db2.gz INBKCRNZVKVWPM-UKTITKCVSA-N 1 2 459.634 3.685 50 0 JHAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 ZINC000019741411 556364577 /nfs/dbraw/zinc/36/45/77/556364577.db2.gz VSVQDBFUULKHNE-NRFANRHFSA-N 1 2 465.623 3.710 50 0 JHAALO Cc1ccnc2nc(C(=O)N3CC[NH+](Cc4ccc(-c5cccc(Cl)c5)s4)CC3)nn21 ZINC000030509881 556366205 /nfs/dbraw/zinc/36/62/05/556366205.db2.gz JYODWCZDFORZBN-UHFFFAOYSA-N 1 2 452.971 3.773 50 0 JHAALO CCCCN(CCCC)C(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CC[N@H+](C)C3 ZINC000031808399 556405604 /nfs/dbraw/zinc/40/56/04/556405604.db2.gz IICUDJPDBGRUTK-UHFFFAOYSA-N 1 2 459.660 3.745 50 0 JHAALO CCCCN(CCCC)C(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CC[N@@H+](C)C3 ZINC000031808399 556405605 /nfs/dbraw/zinc/40/56/05/556405605.db2.gz IICUDJPDBGRUTK-UHFFFAOYSA-N 1 2 459.660 3.745 50 0 JHAALO COc1ccc(-c2noc(-c3ccc(OCC(=O)N4CCN(c5cccc[nH+]5)CC4)cc3)n2)cc1 ZINC000032578848 556445800 /nfs/dbraw/zinc/44/58/00/556445800.db2.gz ACZIUOXCGGZIIV-UHFFFAOYSA-N 1 2 471.517 3.535 50 0 JHAALO C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000032745167 556482946 /nfs/dbraw/zinc/48/29/46/556482946.db2.gz JGRXNXINYASTJS-VGOFRKELSA-N 1 2 486.041 3.806 50 0 JHAALO Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000032842936 556509002 /nfs/dbraw/zinc/50/90/02/556509002.db2.gz XRJAUBFHRSXKFL-UHFFFAOYSA-N 1 2 470.976 3.980 50 0 JHAALO COc1ccc(C=O)cc1CSc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1 ZINC000032931630 556546627 /nfs/dbraw/zinc/54/66/27/556546627.db2.gz LIKCLESBKIFAGY-UHFFFAOYSA-N 1 2 456.543 3.530 50 0 JHAALO O=C(c1c2ccccc2nnc1-c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000032953077 556568257 /nfs/dbraw/zinc/56/82/57/556568257.db2.gz NPKYCODKZMODRG-UHFFFAOYSA-N 1 2 452.514 3.984 50 0 JHAALO COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@H](C)NS(=O)(=O)c2ccccc2)CC1 ZINC000036370310 563127292 /nfs/dbraw/zinc/12/72/92/563127292.db2.gz CSEFYVKZPKHWJA-YADARESESA-N 1 2 471.648 3.987 50 0 JHAALO Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CC[NH+](Cc4ccccc4)CC3)cc21 ZINC000056918668 569592476 /nfs/dbraw/zinc/59/24/76/569592476.db2.gz SDYYPYMCYUPWRU-UHFFFAOYSA-N 1 2 491.588 3.833 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2F)CC1 ZINC000057058804 569594237 /nfs/dbraw/zinc/59/42/37/569594237.db2.gz OHKIBHQOEPEBQT-OAHLLOKOSA-N 1 2 456.493 3.772 50 0 JHAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)N1CCc2[nH]c3ccc(Br)cc3c2C1 ZINC000057058785 569594266 /nfs/dbraw/zinc/59/42/66/569594266.db2.gz DZGPQTPBXAEXJU-UHFFFAOYSA-N 1 2 453.384 3.637 50 0 JHAALO O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)N1CCc2[nH]c3ccc(Br)cc3c2C1 ZINC000057058782 569594275 /nfs/dbraw/zinc/59/42/75/569594275.db2.gz NFINUMVIQLJSFC-UHFFFAOYSA-N 1 2 471.374 3.776 50 0 JHAALO Cc1sc2nc(CSc3ccc(Cl)cc3)nc(N3CC[NH+](CC(N)=O)CC3)c2c1C ZINC000057286226 569595556 /nfs/dbraw/zinc/59/55/56/569595556.db2.gz DOZUEKFGINGWEY-UHFFFAOYSA-N 1 2 462.044 3.861 50 0 JHAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@@H+](C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)o1 ZINC000057373650 569599482 /nfs/dbraw/zinc/59/94/82/569599482.db2.gz SBBHRQMBRYOQDR-AWEZNQCLSA-N 1 2 453.524 3.540 50 0 JHAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@H+](C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)o1 ZINC000057373650 569599483 /nfs/dbraw/zinc/59/94/83/569599483.db2.gz SBBHRQMBRYOQDR-AWEZNQCLSA-N 1 2 453.524 3.540 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[NH+]1CCN(c2ccc(C)cc2C)CC1 ZINC000061931462 569609429 /nfs/dbraw/zinc/60/94/29/569609429.db2.gz DLRXTPWRTAQTNV-UHFFFAOYSA-N 1 2 464.566 3.731 50 0 JHAALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000061931442 569609438 /nfs/dbraw/zinc/60/94/38/569609438.db2.gz UKNRXWNSPIMOIP-UHFFFAOYSA-N 1 2 490.482 3.743 50 0 JHAALO Cc1ccc(Cn2c3ccccc3nc(SCC(=O)N3CCN(c4cccc[nH+]4)CC3)c2=O)cc1 ZINC000033006769 569614845 /nfs/dbraw/zinc/61/48/45/569614845.db2.gz JRQOIJKBJZYWMQ-UHFFFAOYSA-N 1 2 485.613 3.589 50 0 JHAALO CC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CC[NH+](CC(=O)N4CCCC4)CC3)nn21 ZINC000064451986 569617612 /nfs/dbraw/zinc/61/76/12/569617612.db2.gz PINSCSFAEQKMSJ-UHFFFAOYSA-N 1 2 485.633 3.552 50 0 JHAALO COc1cc(C)c(S(=O)(=O)N2CCN(c3cc(C)[nH+]c(Nc4ccc(C)cc4)n3)CC2)cc1C ZINC000064800662 569631386 /nfs/dbraw/zinc/63/13/86/569631386.db2.gz LUEVBLDKTUJCGU-UHFFFAOYSA-N 1 2 481.622 3.973 50 0 JHAALO CCN(CC)c1nc2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)ccc2c(=O)n1Cc1ccccc1 ZINC000064819598 569635957 /nfs/dbraw/zinc/63/59/57/569635957.db2.gz AETJAAIZFRNLDG-UHFFFAOYSA-N 1 2 496.615 3.648 50 0 JHAALO CC(C)CC(=O)N1CCc2ccc(O[C@H](C)C(=O)N3CC[NH+](C)CC3)cc2[C@@H]1c1ccc(F)cc1 ZINC000034685639 569645070 /nfs/dbraw/zinc/64/50/70/569645070.db2.gz VSXVJXMRCAYSFK-HRFSGMKKSA-N 1 2 481.612 3.887 50 0 JHAALO O=C(c1cnn2c1nccc2-c1ccc(Cl)s1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000034786414 569659365 /nfs/dbraw/zinc/65/93/65/569659365.db2.gz FZZPYEPKQVZBMO-UHFFFAOYSA-N 1 2 481.965 3.798 50 0 JHAALO O=C(CCC1CCN(c2cc(NC3CC3)[nH+]cn2)CC1)N1CCN(c2ccccc2F)CC1 ZINC000065274284 569670152 /nfs/dbraw/zinc/67/01/52/569670152.db2.gz LGJPTBCMVRIFKF-UHFFFAOYSA-N 1 2 452.578 3.535 50 0 JHAALO O=C(CCC1CCN(c2cc(NC3CC3)nc[nH+]2)CC1)N1CCN(c2ccccc2F)CC1 ZINC000065274284 569670153 /nfs/dbraw/zinc/67/01/53/569670153.db2.gz LGJPTBCMVRIFKF-UHFFFAOYSA-N 1 2 452.578 3.535 50 0 JHAALO CC(=O)N1CCN(C(=O)C2CCN(c3[nH+]c4ccccc4n3CC3CCCCC3)CC2)CC1 ZINC000034906529 569670942 /nfs/dbraw/zinc/67/09/42/569670942.db2.gz VEIBZLGVYQIZRG-UHFFFAOYSA-N 1 2 451.615 3.524 50 0 JHAALO C[C@@H]1CC(=O)N[NH+]=C1c1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000085367163 569709787 /nfs/dbraw/zinc/70/97/87/569709787.db2.gz HDNJOWOEENKKEZ-OAHLLOKOSA-N 1 2 459.377 3.745 50 0 JHAALO O=C(CCn1c(Cc2ccccc2)nc2cc(Cl)c(Cl)cc21)NCC[NH+]1CCOCC1 ZINC000085405836 569710239 /nfs/dbraw/zinc/71/02/39/569710239.db2.gz FWRGIIGILXIFKA-UHFFFAOYSA-N 1 2 461.393 3.772 50 0 JHAALO O=C(Cn1c(Cc2ccc(F)cc2)nc2cc(Cl)c(Cl)cc21)NCC[NH+]1CCOCC1 ZINC000085407144 569710271 /nfs/dbraw/zinc/71/02/71/569710271.db2.gz IWYKWKXCDMELDA-UHFFFAOYSA-N 1 2 465.356 3.521 50 0 JHAALO O=C(c1cc(-c2ccccn2)nc2ccccc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000089866666 569720232 /nfs/dbraw/zinc/72/02/32/569720232.db2.gz LTPBBPYMRICVBU-UHFFFAOYSA-N 1 2 452.514 3.984 50 0 JHAALO CCCCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nnc1[C@H](CC)[NH+](C)C 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/nfs/dbraw/zinc/75/85/87/569758587.db2.gz VLYJEABCONJYGH-BJKOFHAPSA-N 1 2 455.643 3.596 50 0 JHAALO CC(C)(C)c1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NC[C@H]3CCCO3)C3CCCC3)CC2)cc1 ZINC000036253728 569758682 /nfs/dbraw/zinc/75/86/82/569758682.db2.gz VLYJEABCONJYGH-RPWUZVMVSA-N 1 2 455.643 3.596 50 0 JHAALO O=C(Nc1ccc2c(c1)OCO2)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000036311928 569759766 /nfs/dbraw/zinc/75/97/66/569759766.db2.gz QVLIDAUZYJBRPO-QHCPKHFHSA-N 1 2 453.514 3.510 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)N2N=C(c3ccccc3F)C[C@H]2c2ccccc2OC)C1 ZINC000036341412 569764550 /nfs/dbraw/zinc/76/45/50/569764550.db2.gz SKORWHFLPKTTJT-MBSDFSHPSA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)N2N=C(c3ccccc3F)C[C@H]2c2ccccc2OC)C1 ZINC000036341412 569764551 /nfs/dbraw/zinc/76/45/51/569764551.db2.gz SKORWHFLPKTTJT-MBSDFSHPSA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccccc2F)C1 ZINC000036341504 569764670 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KRKFZHHDUVJCKT-AVRWGWEMSA-N 1 2 479.602 3.670 50 0 JHAALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccco3)[C@@H](C)C2)cc1 ZINC000169680202 569870397 /nfs/dbraw/zinc/87/03/97/569870397.db2.gz KRKFZHHDUVJCKT-AVRWGWEMSA-N 1 2 479.602 3.670 50 0 JHAALO COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)N3CCN(c4cccc[nH+]4)CC3)c2c1 ZINC000215698805 569877424 /nfs/dbraw/zinc/87/74/24/569877424.db2.gz DDWUHQUKKOAPSW-UQQQWYQISA-N 1 2 481.556 3.691 50 0 JHAALO O=C(C[N@@H+]1CCC[C@@H](c2nc3ccccc3s2)C1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000242302235 570053674 /nfs/dbraw/zinc/05/36/74/570053674.db2.gz YQQSCSSZPFGXNC-RTWAWAEBSA-N 1 2 483.659 3.692 50 0 JHAALO O=C(C[N@H+]1CCC[C@@H](c2nc3ccccc3s2)C1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000242302235 570053675 /nfs/dbraw/zinc/05/36/75/570053675.db2.gz YQQSCSSZPFGXNC-RTWAWAEBSA-N 1 2 483.659 3.692 50 0 JHAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000245240436 570058125 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Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)COc3cccc(Oc4ccccc4)c3)CC2)cc1 ZINC000020406661 525543225 /nfs/dbraw/zinc/54/32/25/525543225.db2.gz BUEQWIMGGCWWTA-JOCHJYFZSA-N 1 2 482.602 3.534 50 0 JHAALO Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc32)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000036099490 525851191 /nfs/dbraw/zinc/85/11/91/525851191.db2.gz JLDKBPNTKAIIHW-UHFFFAOYSA-N 1 2 489.601 3.991 50 0 JHAALO Cc1ccc(-n2c(CCC(=O)N3CC[NH+](CCOc4ccccc4)CC3)nc3ccccc3c2=O)cc1 ZINC000023936478 525895300 /nfs/dbraw/zinc/89/53/00/525895300.db2.gz OBSNLSAWQBCFRF-UHFFFAOYSA-N 1 2 496.611 3.850 50 0 JHAALO C[C@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022810611 526182539 /nfs/dbraw/zinc/18/25/39/526182539.db2.gz OJEMUJSMDRTTLC-HZPDHXFCSA-N 1 2 466.607 3.717 50 0 JHAALO O=C(CCNC(=O)c1cc(F)ccc1Br)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000089774627 526503802 /nfs/dbraw/zinc/50/38/02/526503802.db2.gz NSSRODQUZYBIGN-UHFFFAOYSA-N 1 2 482.781 3.706 50 0 JHAALO O=C(c1cccc(OCc2cn3ccccc3n2)c1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000022740310 526774506 /nfs/dbraw/zinc/77/45/06/526774506.db2.gz NKYJBMMTYXBKHE-UHFFFAOYSA-N 1 2 456.546 3.750 50 0 JHAALO Cc1nc(N2CCC(C(=O)NCC(C)(C)[NH+]3CCOCC3)CC2)nc2ccc(C(C)C)cc12 ZINC000014980065 526962648 /nfs/dbraw/zinc/96/26/48/526962648.db2.gz SNOWBNLQMJXUGG-UHFFFAOYSA-N 1 2 453.631 3.505 50 0 JHAALO O=C(CS(=O)(=O)Nc1ccc([NH+]2CCCCC2)cc1)Nc1cccc(I)c1 ZINC000048302459 527006916 /nfs/dbraw/zinc/00/69/16/527006916.db2.gz WJFDMHZPQRPXMH-UHFFFAOYSA-N 1 2 499.374 3.662 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2)NCc1ccc(Cl)cc1 ZINC000012415257 527055194 /nfs/dbraw/zinc/05/51/94/527055194.db2.gz FLSAGUQVMHFIKW-UHFFFAOYSA-N 1 2 472.973 3.942 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2)NCc1ccc(Cl)cc1 ZINC000012415257 527055201 /nfs/dbraw/zinc/05/52/01/527055201.db2.gz FLSAGUQVMHFIKW-UHFFFAOYSA-N 1 2 472.973 3.942 50 0 JHAALO O=c1cc(C[NH+]2CCN(Cc3ccc(Br)s3)CC2)nc2ccc(Br)cn12 ZINC000022790156 527477419 /nfs/dbraw/zinc/47/74/19/527477419.db2.gz ISEFKPLXPDORIT-UHFFFAOYSA-N 1 2 498.244 3.599 50 0 JHAALO Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000046899360 527519416 /nfs/dbraw/zinc/51/94/16/527519416.db2.gz TYPQBHJGHLZNDJ-UHFFFAOYSA-N 1 2 497.393 3.938 50 0 JHAALO O=C1C[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(Br)cc1 ZINC000000850777 553798323 /nfs/dbraw/zinc/79/83/23/553798323.db2.gz HURDNDSRKJGWTE-GOSISDBHSA-N 1 2 482.300 3.922 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000002261640 554122417 /nfs/dbraw/zinc/12/24/17/554122417.db2.gz NFVPGJVINOYYRR-CQSZACIVSA-N 1 2 469.513 3.886 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000002261640 554122418 /nfs/dbraw/zinc/12/24/18/554122418.db2.gz NFVPGJVINOYYRR-CQSZACIVSA-N 1 2 469.513 3.886 50 0 JHAALO O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CC[NH+]2CCOCC2)cc1)N1CCCC1 ZINC000008440404 554591121 /nfs/dbraw/zinc/59/11/21/554591121.db2.gz UBMNSNIPKZEMOG-QPLCGJKRSA-N 1 2 498.674 3.566 50 0 JHAALO CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000008779731 554677074 /nfs/dbraw/zinc/67/70/74/554677074.db2.gz BZCQACBKEPCPEM-KRWDZBQOSA-N 1 2 499.612 3.941 50 0 JHAALO O=C(NCCCn1cc[nH+]c1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1F ZINC000008902803 554796844 /nfs/dbraw/zinc/79/68/44/554796844.db2.gz USAYPIVFVSRCQB-XSFVSMFZSA-N 1 2 471.330 3.762 50 0 JHAALO CC[NH+]1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000009126917 554921536 /nfs/dbraw/zinc/92/15/36/554921536.db2.gz KAEIVWMBOLYYFC-UHFFFAOYSA-N 1 2 465.501 3.591 50 0 JHAALO C[NH+](C)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(cccc2Cl)s1 ZINC000009151872 554939216 /nfs/dbraw/zinc/93/92/16/554939216.db2.gz IMXUVPWOOZSJRS-UHFFFAOYSA-N 1 2 452.001 3.708 50 0 JHAALO COc1ccc(-c2noc(C[N@@H+]3CCC[C@@H](C(=O)Nc4cccc(C(C)=O)c4)C3)n2)cc1OC ZINC000009225987 554998554 /nfs/dbraw/zinc/99/85/54/554998554.db2.gz VDAXMAWQQJWKML-LJQANCHMSA-N 1 2 464.522 3.807 50 0 JHAALO COc1ccc(-c2noc(C[N@H+]3CCC[C@@H](C(=O)Nc4cccc(C(C)=O)c4)C3)n2)cc1OC ZINC000009225987 554998556 /nfs/dbraw/zinc/99/85/56/554998556.db2.gz VDAXMAWQQJWKML-LJQANCHMSA-N 1 2 464.522 3.807 50 0 JHAALO COc1cc2c(c3oc(=O)c(CCC(=O)N4CCN(c5cccc[nH+]5)CC4)c(C)c13)CCC(C)(C)O2 ZINC000009305566 555078722 /nfs/dbraw/zinc/07/87/22/555078722.db2.gz OBFHLLUSUZJKOY-UHFFFAOYSA-N 1 2 491.588 3.890 50 0 JHAALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)N[C@@H](c1nccn1C)c1ccccc1 ZINC000009313675 555089435 /nfs/dbraw/zinc/08/94/35/555089435.db2.gz ZFTVVWMLBWMFAH-OAQYLSRUSA-N 1 2 457.372 3.529 50 0 JHAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)N[C@@H](c1nccn1C)c1ccccc1 ZINC000009313675 555089438 /nfs/dbraw/zinc/08/94/38/555089438.db2.gz ZFTVVWMLBWMFAH-OAQYLSRUSA-N 1 2 457.372 3.529 50 0 JHAALO Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N[C@@H](c1[nH+]ccn1C)c1ccccc1 ZINC000009367214 555129126 /nfs/dbraw/zinc/12/91/26/555129126.db2.gz ZCGXBLSXZCXBIC-XMMPIXPASA-N 1 2 491.979 3.998 50 0 JHAALO CC[C@@H](c1nnc(SCC(=O)Nc2ccc(C(=O)N(C)C)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000009375809 555136408 /nfs/dbraw/zinc/13/64/08/555136408.db2.gz DSXZMQGNVCMOPM-NRFANRHFSA-N 1 2 480.638 3.772 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccc(O)c2)cn3C2CC2)CC1 ZINC000009423308 555188114 /nfs/dbraw/zinc/18/81/14/555188114.db2.gz IAPLXPGUZUIIJC-UHFFFAOYSA-N 1 2 450.514 3.575 50 0 JHAALO COc1ccc(-c2coc3cc(OCC(=O)N4CCN(c5cccc[nH+]5)CC4)ccc3c2=O)cc1 ZINC000009485904 555262451 /nfs/dbraw/zinc/26/24/51/555262451.db2.gz BMLTYBGXKUSRIC-UHFFFAOYSA-N 1 2 471.513 3.591 50 0 biogenic JHAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009593199 555408314 /nfs/dbraw/zinc/40/83/14/555408314.db2.gz UDYJJLOODSWLKY-HXUWFJFHSA-N 1 2 477.652 3.542 50 0 JHAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009593199 555408316 /nfs/dbraw/zinc/40/83/16/555408316.db2.gz UDYJJLOODSWLKY-HXUWFJFHSA-N 1 2 477.652 3.542 50 0 JHAALO COc1ccc(C)c2sc(N(CC[NH+](C)C)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc21 ZINC000009707989 555432075 /nfs/dbraw/zinc/43/20/75/555432075.db2.gz NWTJGTKMZCRFFC-UHFFFAOYSA-N 1 2 479.599 3.511 50 0 JHAALO CCc1[nH+]c2ccccc2n1CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC ZINC000009714801 555445007 /nfs/dbraw/zinc/44/50/07/555445007.db2.gz FXZSVGXQZQANFX-UHFFFAOYSA-N 1 2 470.595 3.811 50 0 JHAALO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(Cl)c(Cl)c4)CC3)C2=O)cc1 ZINC000013532989 555487976 /nfs/dbraw/zinc/48/79/76/555487976.db2.gz SULUZUSFPXYHJE-FQEVSTJZSA-N 1 2 476.360 3.624 50 0 JHAALO CC[NH+]1CCN(c2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc32)CC1 ZINC000009830009 555529361 /nfs/dbraw/zinc/52/93/61/555529361.db2.gz MAKXZYWANHPXPI-UHFFFAOYSA-N 1 2 485.013 3.522 50 0 JHAALO COc1cc([C@@H]2CC(=O)c3cnc(N4CC[NH+](Cc5ccccc5)CC4)nc3C2)cc(OC)c1OC ZINC000019899762 555535155 /nfs/dbraw/zinc/53/51/55/555535155.db2.gz PYAOHVCKODNMDI-FQEVSTJZSA-N 1 2 488.588 3.737 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N[C@H](C)CCc2ccco2)cn3C2CC2)CC1 ZINC000013692252 555586800 /nfs/dbraw/zinc/58/68/00/555586800.db2.gz MIMLDSRWCZBKIT-GOSISDBHSA-N 1 2 480.584 3.962 50 0 JHAALO O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O ZINC000010050375 555607366 /nfs/dbraw/zinc/60/73/66/555607366.db2.gz ANDWNFHBERJWHG-JOCHJYFZSA-N 1 2 460.555 3.631 50 0 JHAALO COc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000013896164 555643370 /nfs/dbraw/zinc/64/33/70/555643370.db2.gz OOVOOUUTSPROPD-UHFFFAOYSA-N 1 2 452.576 3.800 50 0 JHAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4ccc(Cl)cc4)CC3)c2c1 ZINC000020177516 555683111 /nfs/dbraw/zinc/68/31/11/555683111.db2.gz JEWLPCYJYVSKGN-UHFFFAOYSA-N 1 2 455.942 3.601 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000020214178 555709110 /nfs/dbraw/zinc/70/91/10/555709110.db2.gz BZQGUELMFYHQDO-XMMPIXPASA-N 1 2 483.012 3.950 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000020283835 555753161 /nfs/dbraw/zinc/75/31/61/555753161.db2.gz OUTXSTISPRTBHE-DEOSSOPVSA-N 1 2 477.561 3.664 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000020283835 555753164 /nfs/dbraw/zinc/75/31/64/555753164.db2.gz OUTXSTISPRTBHE-DEOSSOPVSA-N 1 2 477.561 3.664 50 0 JHAALO COc1ccc2c(c1)oc1c(c2=O)[C@H](c2cccc(Cl)c2)N(CCC[NH+]2CCOCC2)C1=O ZINC000020308312 555764199 /nfs/dbraw/zinc/76/41/99/555764199.db2.gz UPQZZWGFTPOKND-QFIPXVFZSA-N 1 2 468.937 3.723 50 0 JHAALO O=C(C[C@@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O)NCc1ccc(C[NH+]2CCOCC2)o1 ZINC000020560840 555811584 /nfs/dbraw/zinc/81/15/84/555811584.db2.gz ZIYDLVHXWFNBET-VWLOTQADSA-N 1 2 477.536 3.655 50 0 JHAALO COc1cc(/C=C/C[N@H+]2CC(=O)N(Cc3ccccc3)C[C@H](OCc3cccnc3)C2)ccc1O ZINC000014530955 555817955 /nfs/dbraw/zinc/81/79/55/555817955.db2.gz MPRXTRDFTMOBKC-GZKVFJCDSA-N 1 2 473.573 3.739 50 0 JHAALO COc1cc(/C=C/C[N@@H+]2CC(=O)N(Cc3ccccc3)C[C@H](OCc3cccnc3)C2)ccc1O ZINC000014530955 555817957 /nfs/dbraw/zinc/81/79/57/555817957.db2.gz MPRXTRDFTMOBKC-GZKVFJCDSA-N 1 2 473.573 3.739 50 0 JHAALO COc1ccc(C[NH+]2CCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)CC2)cc1O ZINC000011791126 555827484 /nfs/dbraw/zinc/82/74/84/555827484.db2.gz ZGFMCHPFFOJFTN-UHFFFAOYSA-N 1 2 475.520 3.658 50 0 JHAALO O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020644406 555845978 /nfs/dbraw/zinc/84/59/78/555845978.db2.gz HUHIYMIPBNWFHJ-UHFFFAOYSA-N 1 2 494.617 3.693 50 0 JHAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)[N@H+](Cc3ccc(SC)cc3)C2)nn1 ZINC000011882171 555850652 /nfs/dbraw/zinc/85/06/52/555850652.db2.gz FOLILZXBKMHVKZ-AVRDEDQJSA-N 1 2 497.646 3.963 50 0 JHAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)[N@@H+](Cc3ccc(SC)cc3)C2)nn1 ZINC000011882171 555850655 /nfs/dbraw/zinc/85/06/55/555850655.db2.gz FOLILZXBKMHVKZ-AVRDEDQJSA-N 1 2 497.646 3.963 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@H](c2cccs2)[NH+](C)C)ccc1C ZINC000015536808 555913858 /nfs/dbraw/zinc/91/38/58/555913858.db2.gz HHOMJPFEKSLQKD-LJQANCHMSA-N 1 2 473.620 3.899 50 0 JHAALO Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1 ZINC000022851671 555958298 /nfs/dbraw/zinc/95/82/98/555958298.db2.gz KIDHZGWVUJOHFF-QHCPKHFHSA-N 1 2 497.592 3.705 50 0 JHAALO Cc1ccc([C@@H](c2sc3nc(-c4ccco4)nn3c2O)[NH+]2CCC3(CC2)OCCO3)cc1 ZINC000022852387 555959451 /nfs/dbraw/zinc/95/94/51/555959451.db2.gz APDCTJQXQRNVEE-SFHVURJKSA-N 1 2 452.536 3.993 50 0 JHAALO Cc1ccc([C@@H](C2Sc3nc(-c4ccco4)nn3C2=O)[NH+]2CCC3(CC2)OCCO3)cc1 ZINC000022852387 555959453 /nfs/dbraw/zinc/95/94/53/555959453.db2.gz APDCTJQXQRNVEE-SFHVURJKSA-N 1 2 452.536 3.993 50 0 JHAALO CCOC(=O)C1=C(CN2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)NC(=O)N[C@H]1CC ZINC000022926150 555977745 /nfs/dbraw/zinc/97/77/45/555977745.db2.gz VWIOEFKBKXHSFU-QFIPXVFZSA-N 1 2 498.574 3.580 50 0 JHAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000022931629 555984531 /nfs/dbraw/zinc/98/45/31/555984531.db2.gz FPTSLLLPTKWDOW-HXUWFJFHSA-N 1 2 478.618 3.549 50 0 JHAALO O=C(C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000022931629 555984534 /nfs/dbraw/zinc/98/45/34/555984534.db2.gz FPTSLLLPTKWDOW-HXUWFJFHSA-N 1 2 478.618 3.549 50 0 JHAALO COc1cc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3ccccc3s2)cc(OC)c1OC ZINC000022997244 555996629 /nfs/dbraw/zinc/99/66/29/555996629.db2.gz ISCOOMARTBDIHA-UHFFFAOYSA-N 1 2 471.579 3.691 50 0 JHAALO Cc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)sc2c1 ZINC000022997572 555997235 /nfs/dbraw/zinc/99/72/35/555997235.db2.gz UOOLWUSJMUGBIY-OAQYLSRUSA-N 1 2 453.564 3.500 50 0 JHAALO CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000023006864 555999546 /nfs/dbraw/zinc/99/95/46/555999546.db2.gz OYYLCTFBSWRSBO-XMMPIXPASA-N 1 2 493.604 3.824 50 0 JHAALO COc1ccccc1NC(=O)Cc1noc(CN2CC[NH+]([C@H](C)c3ccccc3Cl)CC2)n1 ZINC000023057706 556003903 /nfs/dbraw/zinc/00/39/03/556003903.db2.gz VOLQEXBDATWQRI-QGZVFWFLSA-N 1 2 469.973 3.792 50 0 JHAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)Cn2c3ccccc3nc2-c2cscn2)cc1 ZINC000012547308 556024014 /nfs/dbraw/zinc/02/40/14/556024014.db2.gz LDBXPJJIQICXEX-OAQYLSRUSA-N 1 2 461.591 3.658 50 0 JHAALO COC(=O)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153894 556025033 /nfs/dbraw/zinc/02/50/33/556025033.db2.gz GWJXPGSJMHJXJI-FQEVSTJZSA-N 1 2 464.543 3.872 50 0 JHAALO COC(=O)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153894 556025035 /nfs/dbraw/zinc/02/50/35/556025035.db2.gz GWJXPGSJMHJXJI-FQEVSTJZSA-N 1 2 464.543 3.872 50 0 JHAALO O=C(CSc1nnc(Nc2ccccc2F)s1)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000023330315 556042643 /nfs/dbraw/zinc/04/26/43/556042643.db2.gz OMRACMWTBKNVFG-KRWDZBQOSA-N 1 2 473.599 3.530 50 0 JHAALO O=C(CSc1nnc(Nc2ccccc2F)s1)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000023330315 556042645 /nfs/dbraw/zinc/04/26/45/556042645.db2.gz OMRACMWTBKNVFG-KRWDZBQOSA-N 1 2 473.599 3.530 50 0 JHAALO C[C@H](c1ccon1)N(C)C(=O)COc1ccc(-c2ccc(F)cc2)cc1C[NH+]1CCN(C)CC1 ZINC000023339323 556047767 /nfs/dbraw/zinc/04/77/67/556047767.db2.gz DNSDTCKODXIZLV-LJQANCHMSA-N 1 2 466.557 3.827 50 0 JHAALO C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)C1=O ZINC000012569401 556072008 /nfs/dbraw/zinc/07/20/08/556072008.db2.gz AMRHSEPVOMRJOK-HHHXNRCGSA-N 1 2 490.991 3.605 50 0 JHAALO CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCCn2cc[nH+]c2)c2ccccc21 ZINC000015936420 556074215 /nfs/dbraw/zinc/07/42/15/556074215.db2.gz QFDCXUBOMIZMIP-KQWNVCNZSA-N 1 2 459.525 3.974 50 0 JHAALO COc1ccc([C@@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2)c2[nH+]ccn2C)cc1 ZINC000012576175 556075614 /nfs/dbraw/zinc/07/56/14/556075614.db2.gz HBSQDUATISLVKD-YDIMBITNSA-N 1 2 496.633 3.615 50 0 JHAALO Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023908530 556100368 /nfs/dbraw/zinc/10/03/68/556100368.db2.gz DXFQERDXOHOQON-UHFFFAOYSA-N 1 2 452.986 3.964 50 0 JHAALO O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000023936368 556102666 /nfs/dbraw/zinc/10/26/66/556102666.db2.gz XEIVELOPWJPTFI-UHFFFAOYSA-N 1 2 483.659 3.646 50 0 JHAALO Cn1cc(C(=O)N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)c(-c2ccc3c(c2)OCCCO3)n1 ZINC000023937087 556103228 /nfs/dbraw/zinc/10/32/28/556103228.db2.gz KALABIUDCIZILF-UHFFFAOYSA-N 1 2 496.995 3.739 50 0 JHAALO CCn1c(C[NH+]2CCN(c3ccccc3OC)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000023967947 556108012 /nfs/dbraw/zinc/10/80/12/556108012.db2.gz MXUFMUBZZMDBHD-UHFFFAOYSA-N 1 2 497.665 3.562 50 0 JHAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)c1cn(Cc2ccccc2)nc1-c1cccnc1 ZINC000023983522 556111367 /nfs/dbraw/zinc/11/13/67/556111367.db2.gz VDGREPHQTBOQGG-AREMUKBSSA-N 1 2 467.573 3.797 50 0 JHAALO COc1cccc([C@@]2(C)NC(=O)N(C[NH+]3CCC(c4nc5ccccc5s4)CC3)C2=O)c1 ZINC000012799160 556113903 /nfs/dbraw/zinc/11/39/03/556113903.db2.gz FBSXREQPEVFCJJ-XMMPIXPASA-N 1 2 450.564 3.909 50 0 JHAALO CCOc1cc(Br)c(CC(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1OCC ZINC000024379764 556130282 /nfs/dbraw/zinc/13/02/82/556130282.db2.gz WEJFJZKOHGZDFJ-UHFFFAOYSA-N 1 2 491.426 3.938 50 0 JHAALO O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024758150 556151001 /nfs/dbraw/zinc/15/10/01/556151001.db2.gz MPSBQZBXRFHQJW-UHFFFAOYSA-N 1 2 481.597 3.660 50 0 JHAALO O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC[NH+](Cc2cccc3cccnc32)CC1 ZINC000025139091 556180293 /nfs/dbraw/zinc/18/02/93/556180293.db2.gz PXMCISJJWFWZFN-UHFFFAOYSA-N 1 2 451.470 3.640 50 0 JHAALO COc1cn(CC(=O)Nc2ccc(C)cc2C)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000017025918 556205040 /nfs/dbraw/zinc/20/50/40/556205040.db2.gz HTNVKGFAONVYMM-UHFFFAOYSA-N 1 2 478.568 3.574 50 0 JHAALO O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000025247595 556206109 /nfs/dbraw/zinc/20/61/09/556206109.db2.gz ORSPGNCJIUIECG-UHFFFAOYSA-N 1 2 472.954 3.555 50 0 JHAALO COc1ccccc1NC(=O)C1=C(C)N=C2[NH+]=C(CCCO)NN2[C@H]1c1ccccc1Cl ZINC000017243191 556243928 /nfs/dbraw/zinc/24/39/28/556243928.db2.gz XCTXEUBDJQWTEZ-NRFANRHFSA-N 1 2 453.930 3.663 50 0 JHAALO O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000013056083 556250665 /nfs/dbraw/zinc/25/06/65/556250665.db2.gz QPYSQAMAWGQZEM-UHFFFAOYSA-N 1 2 474.565 3.909 50 0 JHAALO CC(=O)c1ccccc1OCCSc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1 ZINC000026614563 556258001 /nfs/dbraw/zinc/25/80/01/556258001.db2.gz BOFOYZNLRNFJAK-UHFFFAOYSA-N 1 2 470.570 3.790 50 0 JHAALO COc1ccc(OC)c([C@H](C)NC(=O)CN2CC[NH+]([C@@H](C)c3nc4ccccc4s3)CC2)c1 ZINC000026893202 556265479 /nfs/dbraw/zinc/26/54/79/556265479.db2.gz CSANXEKXHNVRIG-ROUUACIJSA-N 1 2 468.623 3.870 50 0 JHAALO CCn1c(-c2cccc(S(=O)(=O)N3CCCC3)c2)nn(C[N@H+](C)Cc2ccccc2)c1=S ZINC000013070276 556267334 /nfs/dbraw/zinc/26/73/34/556267334.db2.gz XIASDYARROVYKN-UHFFFAOYSA-N 1 2 471.652 3.975 50 0 JHAALO CCn1c(-c2cccc(S(=O)(=O)N3CCCC3)c2)nn(C[N@@H+](C)Cc2ccccc2)c1=S ZINC000013070276 556267337 /nfs/dbraw/zinc/26/73/37/556267337.db2.gz XIASDYARROVYKN-UHFFFAOYSA-N 1 2 471.652 3.975 50 0 JHAALO Cc1c(C(=O)N2CCC(C)CC2)sc2nc(C)nc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000027534479 556294317 /nfs/dbraw/zinc/29/43/17/556294317.db2.gz FBVDNYYKHMZGSU-UHFFFAOYSA-N 1 2 450.612 3.902 50 0 JHAALO O=C(c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013109591 556308730 /nfs/dbraw/zinc/30/87/30/556308730.db2.gz PRSQZOMMTOCUHH-VWLOTQADSA-N 1 2 470.525 3.828 50 0 JHAALO O=S(=O)(c1ccc2c(c1)OCCO2)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019624663 556357955 /nfs/dbraw/zinc/35/79/55/556357955.db2.gz SNISAVHWZXYMFN-UHFFFAOYSA-N 1 2 450.560 3.554 50 0 JHAALO CCOc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000032622244 556452069 /nfs/dbraw/zinc/45/20/69/556452069.db2.gz OTFBFBMPLFBEAA-QHCPKHFHSA-N 1 2 498.963 3.818 50 0 JHAALO O=C(c1cccs1)N1CC[NH+](C[C@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000032721128 556474602 /nfs/dbraw/zinc/47/46/02/556474602.db2.gz SKCTWKFVVZSQJA-QFIPXVFZSA-N 1 2 472.557 3.951 50 0 JHAALO O=C(NCc1ccc(N2CCCC2)[nH+]c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000032803337 556497722 /nfs/dbraw/zinc/49/77/22/556497722.db2.gz QMPITEICOWWMDG-UHFFFAOYSA-N 1 2 468.911 3.781 50 0 JHAALO CC[NH+]1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2[S@@]3=O)CC1 ZINC000008597176 562944674 /nfs/dbraw/zinc/94/46/74/562944674.db2.gz VGQQLXOAXKJWJG-UUWRZZSWSA-N 1 2 473.598 3.791 50 0 JHAALO COC(=O)[C@H](Cc1ccccc1)[NH2+]C1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1 ZINC000055100008 569590784 /nfs/dbraw/zinc/59/07/84/569590784.db2.gz VZFVIGVRYYNRLH-NDEPHWFRSA-N 1 2 485.628 3.888 50 0 JHAALO CC(C)CCn1c(C[NH+](Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000057111077 569594354 /nfs/dbraw/zinc/59/43/54/569594354.db2.gz CNIAECVLCLGMAB-UHFFFAOYSA-N 1 2 459.594 3.682 50 0 JHAALO C[C@H]1c2cc3c(cc2CC[N@@H+]1[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)OCCCO3 ZINC000057122049 569594627 /nfs/dbraw/zinc/59/46/27/569594627.db2.gz BYNQEWLOSRIVKZ-IFXJQAMLSA-N 1 2 471.351 3.862 50 0 JHAALO C[C@H]1c2cc3c(cc2CC[N@H+]1[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)OCCCO3 ZINC000057122049 569594628 /nfs/dbraw/zinc/59/46/28/569594628.db2.gz BYNQEWLOSRIVKZ-IFXJQAMLSA-N 1 2 471.351 3.862 50 0 JHAALO COc1cccc(N2CC[NH+](CC(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)CC2)c1 ZINC000057292105 569595965 /nfs/dbraw/zinc/59/59/65/569595965.db2.gz UGQBHISCUMOUCN-NRFANRHFSA-N 1 2 472.589 3.947 50 0 JHAALO CCOC(=O)C1=C(C[N@H+](C)Cc2ccc(OC)cc2)NC(=O)N[C@@H]1c1ccccc1OC(F)F ZINC000057315388 569597014 /nfs/dbraw/zinc/59/70/14/569597014.db2.gz VPFPFAPGLVODRP-OAQYLSRUSA-N 1 2 475.492 3.600 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+](C)Cc2ccc(OC)cc2)NC(=O)N[C@@H]1c1ccccc1OC(F)F ZINC000057315388 569597015 /nfs/dbraw/zinc/59/70/15/569597015.db2.gz VPFPFAPGLVODRP-OAQYLSRUSA-N 1 2 475.492 3.600 50 0 JHAALO CCOC(=O)C1C(C[N@H+](C)Cc2ccc(OC)cc2)=NC(=O)N[C@@H]1c1ccccc1OC(F)F ZINC000057315388 569597016 /nfs/dbraw/zinc/59/70/16/569597016.db2.gz VPFPFAPGLVODRP-OAQYLSRUSA-N 1 2 475.492 3.600 50 0 JHAALO CCOC(=O)C1C(C[N@@H+](C)Cc2ccc(OC)cc2)=NC(=O)N[C@@H]1c1ccccc1OC(F)F ZINC000057315388 569597017 /nfs/dbraw/zinc/59/70/17/569597017.db2.gz VPFPFAPGLVODRP-OAQYLSRUSA-N 1 2 475.492 3.600 50 0 JHAALO CCc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(Cl)cc4)CC3)C2C(=O)OC)cc1 ZINC000057415274 569600593 /nfs/dbraw/zinc/60/05/93/569600593.db2.gz QYVFAPACMWKJTB-QHCPKHFHSA-N 1 2 468.985 3.506 50 0 JHAALO CCn1c(C[N@H+](Cc2ccco2)Cc2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000062271369 569610396 /nfs/dbraw/zinc/61/03/96/569610396.db2.gz LRNANBJWJFYBST-UHFFFAOYSA-N 1 2 494.617 3.873 50 0 JHAALO CCn1c(C[N@@H+](Cc2ccco2)Cc2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000062271369 569610397 /nfs/dbraw/zinc/61/03/97/569610397.db2.gz LRNANBJWJFYBST-UHFFFAOYSA-N 1 2 494.617 3.873 50 0 JHAALO Cc1cccc(-c2nc3sc(N4CC[NH+](CC(=O)N5CCCC5)CC4)nn3c2NC(C)(C)C)c1 ZINC000064452027 569617616 /nfs/dbraw/zinc/61/76/16/569617616.db2.gz RPDDCSHPOZNORG-UHFFFAOYSA-N 1 2 481.670 3.721 50 0 JHAALO COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Nc3cc(N4CCCC4)nc(C)[nH+]3)cc2)c1 ZINC000033318480 569623249 /nfs/dbraw/zinc/62/32/49/569623249.db2.gz WSBMTPQQEBMSKG-UHFFFAOYSA-N 1 2 469.567 3.947 50 0 JHAALO COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Nc3cc(N4CCCC4)[nH+]c(C)n3)cc2)c1 ZINC000033318480 569623252 /nfs/dbraw/zinc/62/32/52/569623252.db2.gz WSBMTPQQEBMSKG-UHFFFAOYSA-N 1 2 469.567 3.947 50 0 JHAALO O=C(Cc1ccc(N(Cc2cccc(F)c2)C(=O)c2cccc(F)c2)cc1)NCC[NH+]1CCOCC1 ZINC000034675453 569641076 /nfs/dbraw/zinc/64/10/76/569641076.db2.gz PXLWYESAJMJLKE-UHFFFAOYSA-N 1 2 493.554 3.803 50 0 JHAALO O=C(Cc1ccc(N(Cc2cccc(F)c2)C(=O)C2CCCC2)cc1)NCC[NH+]1CCOCC1 ZINC000034675455 569641078 /nfs/dbraw/zinc/64/10/78/569641078.db2.gz RWWMNZOXRLZWSA-UHFFFAOYSA-N 1 2 467.585 3.540 50 0 JHAALO Cc1ccc(N2CCN(c3nc(N(C)C)c4c([nH+]3)CCN(C(=O)c3ccccc3F)C4)CC2)cc1 ZINC000034676582 569641434 /nfs/dbraw/zinc/64/14/34/569641434.db2.gz IEIMBMXKLODFQM-UHFFFAOYSA-N 1 2 474.584 3.515 50 0 JHAALO Cc1ccccc1C(=O)N1CCc2[nH+]c(N3CCN(c4ccccc4F)CC3)nc(N(C)C)c2C1 ZINC000034678710 569642448 /nfs/dbraw/zinc/64/24/48/569642448.db2.gz CWMKDJUKDMTCKZ-UHFFFAOYSA-N 1 2 474.584 3.515 50 0 JHAALO CC[C@H](C)N(C[C@@H]1C[N@H+](Cc2ccc(OC)cc2OC)CCO1)C(=O)c1ccc2c(c1)OCO2 ZINC000034687142 569645492 /nfs/dbraw/zinc/64/54/92/569645492.db2.gz GHTPSOULXXMODC-AVRDEDQJSA-N 1 2 470.566 3.574 50 0 JHAALO CC[C@H](C)N(C[C@@H]1C[N@@H+](Cc2ccc(OC)cc2OC)CCO1)C(=O)c1ccc2c(c1)OCO2 ZINC000034687142 569645493 /nfs/dbraw/zinc/64/54/93/569645493.db2.gz GHTPSOULXXMODC-AVRDEDQJSA-N 1 2 470.566 3.574 50 0 JHAALO Cc1ccc(NC(=O)N2CCc3[nH+]c(N4CCN(c5ccc(F)cc5)CC4)nc(N(C)C)c3C2)cc1 ZINC000034756610 569656703 /nfs/dbraw/zinc/65/67/03/569656703.db2.gz OTJDYNWYONSZQR-UHFFFAOYSA-N 1 2 489.599 3.907 50 0 JHAALO Cc1ccc(Sc2ccc(N3CCC(C(=O)N4CCN(c5cccc[nH+]5)CC4)CC3)nn2)cc1 ZINC000065314864 569672716 /nfs/dbraw/zinc/67/27/16/569672716.db2.gz QZSUXKHSFXYWEI-UHFFFAOYSA-N 1 2 474.634 3.896 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000067205215 569677723 /nfs/dbraw/zinc/67/77/23/569677723.db2.gz RHCNPEKJKJUTEW-QHCPKHFHSA-N 1 2 468.985 3.642 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000067205112 569677784 /nfs/dbraw/zinc/67/77/84/569677784.db2.gz TYFITOWGORPLCX-XMMPIXPASA-N 1 2 483.012 3.950 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 ZINC000067286034 569683742 /nfs/dbraw/zinc/68/37/42/569683742.db2.gz OQDSOAXVRVVABG-XMMPIXPASA-N 1 2 484.547 3.575 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccccc1OC ZINC000067287436 569684483 /nfs/dbraw/zinc/68/44/83/569684483.db2.gz RNMBDLZEMRJVDN-RUZDIDTESA-N 1 2 463.578 3.821 50 0 JHAALO Cc1ccccc1N1CCN(c2c(C(=O)N3CCOCC3)c[nH+]c3ccc(Cl)cc32)CC1 ZINC000067288113 569684685 /nfs/dbraw/zinc/68/46/85/569684685.db2.gz GTIZEUMETRJLRJ-UHFFFAOYSA-N 1 2 450.970 3.996 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1sc3c(c1C(N)=O)CCC3)CC2 ZINC000035380019 569686673 /nfs/dbraw/zinc/68/66/73/569686673.db2.gz QVJOCDJRNJQOPY-RUZDIDTESA-N 1 2 491.613 3.939 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1sc3c(c1C(N)=O)CCC3)CC2 ZINC000035380019 569686674 /nfs/dbraw/zinc/68/66/74/569686674.db2.gz QVJOCDJRNJQOPY-RUZDIDTESA-N 1 2 491.613 3.939 50 0 JHAALO Cc1ccc(NC(=O)C[NH+]2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)c(C)c1 ZINC000067317533 569686749 /nfs/dbraw/zinc/68/67/49/569686749.db2.gz AMWYVFAVGHDUSU-UHFFFAOYSA-N 1 2 462.472 3.914 50 0 JHAALO O=C(C[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)Nc1ccc(F)c(Cl)c1 ZINC000035430787 569695141 /nfs/dbraw/zinc/69/51/41/569695141.db2.gz IQGGJAIXUUIKBM-UHFFFAOYSA-N 1 2 493.764 3.591 50 0 JHAALO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)[N@@H+]1CCC[C@H](C(=O)OCC)C1)C[C@H](C)CC2 ZINC000035529692 569700163 /nfs/dbraw/zinc/70/01/63/569700163.db2.gz SBDAJXJFPZMLAY-PMPSAXMXSA-N 1 2 450.601 3.652 50 0 JHAALO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)[N@H+]1CCC[C@H](C(=O)OCC)C1)C[C@H](C)CC2 ZINC000035529692 569700165 /nfs/dbraw/zinc/70/01/65/569700165.db2.gz SBDAJXJFPZMLAY-PMPSAXMXSA-N 1 2 450.601 3.652 50 0 JHAALO COc1cc(OC)cc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cccc(C)c3)CC2)c1 ZINC000035887771 569721023 /nfs/dbraw/zinc/72/10/23/569721023.db2.gz VLJUVRSXHZLPDX-UHFFFAOYSA-N 1 2 460.578 3.972 50 0 JHAALO COc1c2occc2c(OC)c(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c1O ZINC000095344624 569722208 /nfs/dbraw/zinc/72/22/08/569722208.db2.gz MUDSTJXEMMTBCM-AWEZNQCLSA-N 1 2 455.463 3.695 50 0 biogenic JHAALO COc1c2occc2c(OC)c(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c1O ZINC000095344624 569722209 /nfs/dbraw/zinc/72/22/09/569722209.db2.gz MUDSTJXEMMTBCM-AWEZNQCLSA-N 1 2 455.463 3.695 50 0 biogenic JHAALO CCN(Cc1nn(-c2ccc(C)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2)S(C)(=O)=O ZINC000035927981 569730745 /nfs/dbraw/zinc/73/07/45/569730745.db2.gz YVTRINHDHWZVEY-UHFFFAOYSA-N 1 2 456.587 3.660 50 0 JHAALO CCN(Cc1nn(-c2ccc(C)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2)S(C)(=O)=O ZINC000035927981 569730747 /nfs/dbraw/zinc/73/07/47/569730747.db2.gz YVTRINHDHWZVEY-UHFFFAOYSA-N 1 2 456.587 3.660 50 0 JHAALO C[C@@H](C(=O)N1CCCCCC1)[NH+]1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000096126368 569736314 /nfs/dbraw/zinc/73/63/14/569736314.db2.gz BBZGUQGRNRPBRG-INIZCTEOSA-N 1 2 474.955 3.706 50 0 JHAALO COc1cc(F)c(S(=O)(=O)N2CC[NH+](Cc3csc4ccccc34)CC2)cc1OC ZINC000096794922 569743177 /nfs/dbraw/zinc/74/31/77/569743177.db2.gz JVCNOXBQQCZWTN-UHFFFAOYSA-N 1 2 450.557 3.564 50 0 JHAALO CC(C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N(Cc2ccc(F)cc2)C1=O ZINC000036014261 569748889 /nfs/dbraw/zinc/74/88/89/569748889.db2.gz AHIZQJTUNZWZEV-OAQYLSRUSA-N 1 2 480.005 3.617 50 0 JHAALO CC[C@@H](C)CN1C(=O)[C@@H](CC(C)C)[NH2+]C12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2 ZINC000036038455 569752308 /nfs/dbraw/zinc/75/23/08/569752308.db2.gz ZZZJTNREBCJNCQ-YLJYHZDGSA-N 1 2 456.052 3.713 50 0 JHAALO Cc1cccc(OCc2nc(CN(CC[NH+]3CCOCC3)C(=O)NC(C)(C)C)cs2)c1C ZINC000036115186 569756765 /nfs/dbraw/zinc/75/67/65/569756765.db2.gz JOSKRRQOQWYJIY-UHFFFAOYSA-N 1 2 460.644 3.981 50 0 JHAALO COc1cc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc(OC)c1 ZINC000036311682 569759596 /nfs/dbraw/zinc/75/95/96/569759596.db2.gz TVNRLDPHTIJSJU-XMMPIXPASA-N 1 2 469.557 3.798 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)CC1 ZINC000036341280 569764468 /nfs/dbraw/zinc/76/44/68/569764468.db2.gz XDWLJPUOOAYXRK-HSZRJFAPSA-N 1 2 455.505 3.918 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)cc3OC)C[C@@H]2c2ccc(F)cc2)CC1 ZINC000036341332 569764475 /nfs/dbraw/zinc/76/44/75/569764475.db2.gz PUASOAKCZSZFCB-XMMPIXPASA-N 1 2 497.567 3.796 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccccc2F)CC1 ZINC000036341462 569764579 /nfs/dbraw/zinc/76/45/79/569764579.db2.gz RJXFZQPHUSLDIM-HSZRJFAPSA-N 1 2 455.505 3.918 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccc(OC)c3)C[C@H]2c2ccccc2F)CC1 ZINC000036341523 569764665 /nfs/dbraw/zinc/76/46/65/569764665.db2.gz KVIGUJUYXGJDHY-DEOSSOPVSA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccccc3OC)C[C@@H]2c2ccc(C)cc2)CC1 ZINC000036343650 569766540 /nfs/dbraw/zinc/76/65/40/569766540.db2.gz DLGPFDNSYQSFHU-XMMPIXPASA-N 1 2 463.578 3.956 50 0 JHAALO Cc1nn(-c2ccccc2)c(Oc2ccc(C)cc2)c1CN(C[C@H](O)C[NH+]1CCOCC1)C1CC1 ZINC000036345901 569768395 /nfs/dbraw/zinc/76/83/95/569768395.db2.gz NTLJCHXWMDBBKM-RUZDIDTESA-N 1 2 476.621 3.939 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N(CCc3ccccc3)Cc3ccccc3)c2)CC1 ZINC000036393208 569774677 /nfs/dbraw/zinc/77/46/77/569774677.db2.gz SNZQZZQUBLYLEL-UHFFFAOYSA-N 1 2 477.630 3.508 50 0 JHAALO Cc1ccc(SCC(=O)Nc2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)cc1C ZINC000036437336 569775686 /nfs/dbraw/zinc/77/56/86/569775686.db2.gz MBIZLTUKVMNRDQ-UHFFFAOYSA-N 1 2 468.044 3.624 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)NC(=O)Nc1ccc3c(c1)OCO3)CC2 ZINC000036452467 569776246 /nfs/dbraw/zinc/77/62/46/569776246.db2.gz IDNDCHDMODLPBV-DEOSSOPVSA-N 1 2 495.557 3.790 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)NC(=O)Nc1ccc3c(c1)OCO3)CC2 ZINC000036452467 569776247 /nfs/dbraw/zinc/77/62/47/569776247.db2.gz IDNDCHDMODLPBV-DEOSSOPVSA-N 1 2 495.557 3.790 50 0 JHAALO CCc1nc2cc(Cl)ccc2c(N(CCC(=O)NCC[NH+]2CCOCC2)Cc2ccccc2)n1 ZINC000037384384 569785573 /nfs/dbraw/zinc/78/55/73/569785573.db2.gz DWAXQUXTCXACLC-UHFFFAOYSA-N 1 2 482.028 3.691 50 0 JHAALO CSc1ncccc1C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1 ZINC000038638121 569805443 /nfs/dbraw/zinc/80/54/43/569805443.db2.gz VYHNOCJHOCHYGE-QFIPXVFZSA-N 1 2 494.592 3.965 50 0 JHAALO O=C(C[N@@H+]1CCNC(=O)C[C@H]1c1ccccc1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 ZINC000040155702 569820812 /nfs/dbraw/zinc/82/08/12/569820812.db2.gz KNXWFLFYKDTWPG-QHCPKHFHSA-N 1 2 460.509 3.580 50 0 JHAALO O=C(C[N@H+]1CCNC(=O)C[C@H]1c1ccccc1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 ZINC000040155702 569820814 /nfs/dbraw/zinc/82/08/14/569820814.db2.gz KNXWFLFYKDTWPG-QHCPKHFHSA-N 1 2 460.509 3.580 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H]2CCC[N@@H+]2Cc2ccccc2)c1 ZINC000040158593 569822233 /nfs/dbraw/zinc/82/22/33/569822233.db2.gz KAIDZZOVLMITDB-QFIPXVFZSA-N 1 2 481.574 3.805 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H]2CCC[N@H+]2Cc2ccccc2)c1 ZINC000040158593 569822234 /nfs/dbraw/zinc/82/22/34/569822234.db2.gz KAIDZZOVLMITDB-QFIPXVFZSA-N 1 2 481.574 3.805 50 0 JHAALO CC[C@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N([C@H](C)c2ccccc2)C1=O ZINC000104950013 569847770 /nfs/dbraw/zinc/84/77/70/569847770.db2.gz QXLZGWNKTQIOGC-YCRNBWNJSA-N 1 2 473.614 3.914 50 0 JHAALO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)N(C[C@@H](C)CC)C1=O ZINC000104949460 569847808 /nfs/dbraw/zinc/84/78/08/569847808.db2.gz DXRKXKWJPBLNQY-QKLQHJQFSA-N 1 2 456.052 3.713 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)C2)s1 ZINC000105670253 569853271 /nfs/dbraw/zinc/85/32/71/569853271.db2.gz PROHZANSAPXHBM-YLJYHZDGSA-N 1 2 493.054 3.750 50 0 JHAALO COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccc4[nH]c(C)[nH+]c4c3)[C@@H]21 ZINC000217788263 569881645 /nfs/dbraw/zinc/88/16/45/569881645.db2.gz KTOJQBPMFODGGT-RUZDIDTESA-N 1 2 497.511 3.642 50 0 biogenic JHAALO C[C@@H]1CCC[C@@H](C)N1C(=O)C[N@@H+]1Cc2ccccc2C[C@H]1C(=O)NCCc1ccc(F)cc1 ZINC000239761814 570052804 /nfs/dbraw/zinc/05/28/04/570052804.db2.gz CKOASFLVIVZRQV-FHAGJXEFSA-N 1 2 451.586 3.701 50 0 JHAALO C[C@@H]1CCC[C@@H](C)N1C(=O)C[N@H+]1Cc2ccccc2C[C@H]1C(=O)NCCc1ccc(F)cc1 ZINC000239761814 570052805 /nfs/dbraw/zinc/05/28/05/570052805.db2.gz CKOASFLVIVZRQV-FHAGJXEFSA-N 1 2 451.586 3.701 50 0 JHAALO COC(=O)C[C@H](CC(C)C)c1oc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263586653 570171920 /nfs/dbraw/zinc/17/19/20/570171920.db2.gz WNZQZTHEGWJIPZ-KRWDZBQOSA-N 1 2 459.539 3.614 50 0 biogenic JHAALO COC(=O)C[C@H](CC(C)C)c1oc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263586653 570171921 /nfs/dbraw/zinc/17/19/21/570171921.db2.gz WNZQZTHEGWJIPZ-KRWDZBQOSA-N 1 2 459.539 3.614 50 0 biogenic JHAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccccc2F)C3)CC1)c1ccc2[nH]ccc2c1 ZINC000263615947 570172953 /nfs/dbraw/zinc/17/29/53/570172953.db2.gz GETMRIREVDJPER-RUZDIDTESA-N 1 2 474.540 3.564 50 0 JHAALO CCn1c(C)[nH+]c2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NCCCc3ccncc3)c21 ZINC000299765209 570175065 /nfs/dbraw/zinc/17/50/65/570175065.db2.gz KKKWHCKNUCZNNZ-UHFFFAOYSA-N 1 2 477.590 3.923 50 0 JHAALO O=C(c1cccc(S(=O)(=O)N2CCC(c3[nH]cc[nH+]3)CC2)c1)N1CCCc2ccccc21 ZINC000408525224 570185714 /nfs/dbraw/zinc/18/57/14/570185714.db2.gz PUMFTBGPYUHGFK-UHFFFAOYSA-N 1 2 450.564 3.571 50 0 JHAALO O=c1cc(CSc2ccc(Cl)cc2)nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[nH]1 ZINC000001057287 194011246 /nfs/dbraw/zinc/01/12/46/194011246.db2.gz XPCIPNOBROVNBQ-UHFFFAOYSA-N 1 2 470.982 3.767 50 0 JHAALO O=C1/C(=C\c2c(=O)n3ccccc3nc2NCCCn2cc[nH+]c2)SC(=S)N1C1CCCC1 ZINC000001805228 194143694 /nfs/dbraw/zinc/14/36/94/194143694.db2.gz MMLSGYSLPAVLGQ-NBVRZTHBSA-N 1 2 480.619 3.537 50 0 JHAALO NC(=O)c1c2c(sc1NC(=O)CSc1[nH+]cnc3c1cnn3-c1ccccc1)CCCC2 ZINC000001891289 194152703 /nfs/dbraw/zinc/15/27/03/194152703.db2.gz CCHKRAXJZCSLIS-UHFFFAOYSA-N 1 2 464.576 3.586 50 0 JHAALO CC[N@H+](CCCNC(=O)CCS(=O)(=O)c1ccc(Br)cc1)c1cccc(C)c1 ZINC000002940592 194175018 /nfs/dbraw/zinc/17/50/18/194175018.db2.gz MYECMMXDMLTACD-UHFFFAOYSA-N 1 2 467.429 3.954 50 0 JHAALO CC[N@@H+](CCCNC(=O)CCS(=O)(=O)c1ccc(Br)cc1)c1cccc(C)c1 ZINC000002940592 194175021 /nfs/dbraw/zinc/17/50/21/194175021.db2.gz MYECMMXDMLTACD-UHFFFAOYSA-N 1 2 467.429 3.954 50 0 JHAALO CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC[N@@H+](C)C3)cc1 ZINC000003006871 194202111 /nfs/dbraw/zinc/20/21/11/194202111.db2.gz JEYBYLDONAGBKM-UHFFFAOYSA-N 1 2 493.651 3.586 50 0 JHAALO CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC[N@H+](C)C3)cc1 ZINC000003006871 194202112 /nfs/dbraw/zinc/20/21/12/194202112.db2.gz JEYBYLDONAGBKM-UHFFFAOYSA-N 1 2 493.651 3.586 50 0 JHAALO O=C(CN1c2ccccc2S/C(=C\c2ccccc2)C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000003049468 194218407 /nfs/dbraw/zinc/21/84/07/194218407.db2.gz OSZFTSVFVBTRPM-NKFKGCMQSA-N 1 2 456.571 3.910 50 0 JHAALO O=C1C[C@@H]([NH+]2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000003302841 194273561 /nfs/dbraw/zinc/27/35/61/194273561.db2.gz PILJCODXQIMIBL-GOSISDBHSA-N 1 2 453.848 3.519 50 0 JHAALO C[C@@]12C[C@@H](NC(=O)N1c1ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc1)c1ccccc1O2 ZINC000004077974 194375123 /nfs/dbraw/zinc/37/51/23/194375123.db2.gz FQTXMIQZOZAOMM-AJTFRIOCSA-N 1 2 469.545 3.814 50 0 JHAALO C[C@@H](c1nnc(SCC(=O)Nc2ccccc2C(=O)NC2CC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009868105 195004704 /nfs/dbraw/zinc/00/47/04/195004704.db2.gz NWWSJAAGWODARG-HNNXBMFYSA-N 1 2 482.585 3.652 50 0 JHAALO CC[NH+]1CCN(c2c3cc(OC)c(OC)cc3ncc2S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000009969358 195042597 /nfs/dbraw/zinc/04/25/97/195042597.db2.gz WHJPAHMLBRCURY-UHFFFAOYSA-N 1 2 455.580 3.535 50 0 JHAALO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3[nH+]ccn3C)c3cccc(F)c3)c2)C1 ZINC000012731760 195098788 /nfs/dbraw/zinc/09/87/88/195098788.db2.gz CJLBLXBSUKYUOF-PNCHPQGNSA-N 1 2 484.597 3.745 50 0 JHAALO O=C(c1ccc(-n2cc[nH+]c2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000012754370 195107873 /nfs/dbraw/zinc/10/78/73/195107873.db2.gz HHFOUMOULMNXCW-UHFFFAOYSA-N 1 2 498.914 3.691 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](Cc1nn3c(nc(C)cc3=O)s1)CC2 ZINC000012807007 195142064 /nfs/dbraw/zinc/14/20/64/195142064.db2.gz SILGIRWIWBRNKA-NRFANRHFSA-N 1 2 454.577 3.686 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](Cc1nn3c(nc(C)cc3=O)s1)CC2 ZINC000012807007 195142067 /nfs/dbraw/zinc/14/20/67/195142067.db2.gz SILGIRWIWBRNKA-NRFANRHFSA-N 1 2 454.577 3.686 50 0 JHAALO CCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@@H](c2cccs2)[NH+]2CCOCC2)nc1 ZINC000012861660 195159552 /nfs/dbraw/zinc/15/95/52/195159552.db2.gz TYFGCJLNPGMQDM-NRFANRHFSA-N 1 2 472.636 3.844 50 0 JHAALO O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1)c1cccs1 ZINC000020614565 195186685 /nfs/dbraw/zinc/18/66/85/195186685.db2.gz QQYQPJYDZMZBMJ-HXUWFJFHSA-N 1 2 453.539 3.909 50 0 JHAALO COc1ccc(NC(=O)C[N@@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(OC)c1 ZINC000021393133 195300766 /nfs/dbraw/zinc/30/07/66/195300766.db2.gz NHSYHDLRERHECC-UHFFFAOYSA-N 1 2 472.895 3.922 50 0 JHAALO COc1ccc(NC(=O)C[N@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(OC)c1 ZINC000021393133 195300768 /nfs/dbraw/zinc/30/07/68/195300768.db2.gz NHSYHDLRERHECC-UHFFFAOYSA-N 1 2 472.895 3.922 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccccc1Cl ZINC000057478369 195343514 /nfs/dbraw/zinc/34/35/14/195343514.db2.gz RUYRMPBETISIBL-QHCPKHFHSA-N 1 2 468.985 3.642 50 0 JHAALO Cc1sc(=O)n(CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1-c1ccc(F)cc1 ZINC000058434360 195379158 /nfs/dbraw/zinc/37/91/58/195379158.db2.gz TXIUTDPMNRTARA-VMPITWQZSA-N 1 2 451.567 3.882 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[NH+]1CCN(c2cccc(C)c2C)CC1 ZINC000061967426 195417896 /nfs/dbraw/zinc/41/78/96/195417896.db2.gz YUIFVUBVZJOQKK-UHFFFAOYSA-N 1 2 464.566 3.731 50 0 JHAALO O=C1C[C@@H]([NH+]2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc(Cl)cc1 ZINC000096243621 130002118 /nfs/dbraw/zinc/00/21/18/130002118.db2.gz MTTYCBNKKGILGD-GOSISDBHSA-N 1 2 463.759 3.718 50 0 JHAALO C[C@H]1c2cc3c(cc2CC[N@@H+]1[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)OCCCO3 ZINC000102786851 130303516 /nfs/dbraw/zinc/30/35/16/130303516.db2.gz BYNQEWLOSRIVKZ-LIRRHRJNSA-N 1 2 471.351 3.862 50 0 JHAALO C[C@H]1c2cc3c(cc2CC[N@H+]1[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)OCCCO3 ZINC000102786851 130303519 /nfs/dbraw/zinc/30/35/19/130303519.db2.gz BYNQEWLOSRIVKZ-LIRRHRJNSA-N 1 2 471.351 3.862 50 0 JHAALO CC(C)(C)CC(=O)N(CC[NH+]1CCOCC1)Cc1cc(Cl)ccc1OCc1nc(CO)cs1 ZINC000036094404 518611567 /nfs/dbraw/zinc/61/15/67/518611567.db2.gz CAUFYKXDEQRQJV-UHFFFAOYSA-N 1 2 496.073 3.965 50 0 JHAALO CC(=O)Nc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(F)cc2)CC3)cc1 ZINC000021810410 519722745 /nfs/dbraw/zinc/72/27/45/519722745.db2.gz QXWTWMFIODRJRN-UHFFFAOYSA-N 1 2 481.553 3.569 50 0 JHAALO CC(=O)Nc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(F)cc2)CC3)cc1 ZINC000021810410 519722746 /nfs/dbraw/zinc/72/27/46/519722746.db2.gz QXWTWMFIODRJRN-UHFFFAOYSA-N 1 2 481.553 3.569 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000012412546 520517791 /nfs/dbraw/zinc/51/77/91/520517791.db2.gz AQAXNGYPOJWNQU-DEOSSOPVSA-N 1 2 483.012 3.950 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccc(OC)cc2OC)CC1 ZINC000036343385 520575450 /nfs/dbraw/zinc/57/54/50/520575450.db2.gz ZLYXRWCWHODOQF-RUZDIDTESA-N 1 2 493.604 3.965 50 0 JHAALO CCCCc1[nH]c(CN2CC(=O)N(Cc3ccc(OC)cc3)C[C@@H](OCc3ccncc3)C2)c[nH+]1 ZINC000014748174 521291013 /nfs/dbraw/zinc/29/10/13/521291013.db2.gz HDLKGLJIYQCCNB-VWLOTQADSA-N 1 2 477.609 3.586 50 0 JHAALO CCCCc1[nH]cc(CN2CC(=O)N(Cc3ccc(OC)cc3)C[C@@H](OCc3ccncc3)C2)[nH+]1 ZINC000014748174 521291021 /nfs/dbraw/zinc/29/10/21/521291021.db2.gz HDLKGLJIYQCCNB-VWLOTQADSA-N 1 2 477.609 3.586 50 0 JHAALO CCCCc1nc(C[NH+]2CCC([C@@]3(CC)NC(=O)N(CCc4ccc(OC)cc4)C3=O)CC2)c[nH]1 ZINC000012246296 521295128 /nfs/dbraw/zinc/29/51/28/521295128.db2.gz MUPVSPOCCUTOKK-HHHXNRCGSA-N 1 2 481.641 3.916 50 0 JHAALO CCCCc1ncc(C[NH+]2CCC([C@@]3(CC)NC(=O)N(CCc4ccc(OC)cc4)C3=O)CC2)[nH]1 ZINC000012246296 521295133 /nfs/dbraw/zinc/29/51/33/521295133.db2.gz MUPVSPOCCUTOKK-HHHXNRCGSA-N 1 2 481.641 3.916 50 0 JHAALO CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2 ZINC000021810300 521551677 /nfs/dbraw/zinc/55/16/77/521551677.db2.gz XRSKWSVFCNBEAB-UHFFFAOYSA-N 1 2 478.574 3.648 50 0 JHAALO CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2 ZINC000021810300 521551686 /nfs/dbraw/zinc/55/16/86/521551686.db2.gz XRSKWSVFCNBEAB-UHFFFAOYSA-N 1 2 478.574 3.648 50 0 JHAALO CCOC(=O)c1sc2nc(C[N@H+](C[C@@H](O)COc3ccc(Cl)cc3)C(C)C)[nH]c(=O)c2c1C ZINC000036207219 521618927 /nfs/dbraw/zinc/61/89/27/521618927.db2.gz GQNNFKVIGFYXIX-MRXNPFEDSA-N 1 2 494.013 3.773 50 0 JHAALO CCOC(=O)c1sc2nc(C[N@@H+](C[C@@H](O)COc3ccc(Cl)cc3)C(C)C)[nH]c(=O)c2c1C ZINC000036207219 521618932 /nfs/dbraw/zinc/61/89/32/521618932.db2.gz GQNNFKVIGFYXIX-MRXNPFEDSA-N 1 2 494.013 3.773 50 0 JHAALO CCOC(CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[N@@H+](C)C3)OCC ZINC000020357918 521632681 /nfs/dbraw/zinc/63/26/81/521632681.db2.gz BSJLBTGNWHWFOO-UHFFFAOYSA-N 1 2 485.635 3.574 50 0 JHAALO CCOC(CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[N@H+](C)C3)OCC ZINC000020357918 521632686 /nfs/dbraw/zinc/63/26/86/521632686.db2.gz BSJLBTGNWHWFOO-UHFFFAOYSA-N 1 2 485.635 3.574 50 0 JHAALO COc1cc(-c2nc(C)c(C(=O)N3CCN(c4cccc[nH+]4)CC3)s2)cc(OC)c1OC ZINC000012409351 521899791 /nfs/dbraw/zinc/89/97/91/521899791.db2.gz KHYSPLVJCUHCET-UHFFFAOYSA-N 1 2 454.552 3.502 50 0 JHAALO CC[C@@H](C)CNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000036254327 521993565 /nfs/dbraw/zinc/99/35/65/521993565.db2.gz GRDFPUDNATYYSX-JPYJTQIMSA-N 1 2 450.023 3.584 50 0 JHAALO COc1cc(C)c(C[NH+]2CCN(CC(=O)Nc3ccc(C)cc3Br)CC2)cc1OC ZINC000022806633 522190154 /nfs/dbraw/zinc/19/01/54/522190154.db2.gz ZPSZSJFZRJZAKQ-UHFFFAOYSA-N 1 2 476.415 3.839 50 0 JHAALO COc1ccc(C(=O)N(Cc2cc3cc4c(cc3[nH+]c2N(C)C)OCO4)C[C@@H]2CCCO2)c(OC)c1 ZINC000014993127 523615852 /nfs/dbraw/zinc/61/58/52/523615852.db2.gz ZIVFHRSRXNPJSB-FQEVSTJZSA-N 1 2 493.560 3.868 50 0 JHAALO CN(C(=O)C[NH+]1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1)C1CCCCC1 ZINC000022803850 523821430 /nfs/dbraw/zinc/82/14/30/523821430.db2.gz ANUKMHPXWHGMBA-UHFFFAOYSA-N 1 2 485.679 3.622 50 0 JHAALO CC[C@H](C)CN1C(=O)[C@H]([C@@H](C)CC)[NH2+]C12CCN(S(=O)(=O)c1cccc3cccnc31)CC2 ZINC000036028187 523880078 /nfs/dbraw/zinc/88/00/78/523880078.db2.gz NDAKXGZXVSXMFN-IPJJNNNSSA-N 1 2 472.655 3.608 50 0 JHAALO COCCNC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2F)n1 ZINC000036072208 523929829 /nfs/dbraw/zinc/92/98/29/523929829.db2.gz XXICMCYECPJGBI-UHFFFAOYSA-N 1 2 450.514 3.916 50 0 JHAALO COCCNC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2F)n1 ZINC000036072208 523929833 /nfs/dbraw/zinc/92/98/33/523929833.db2.gz XXICMCYECPJGBI-UHFFFAOYSA-N 1 2 450.514 3.916 50 0 JHAALO CCc1ccc(Oc2cc(N3CCC(C(=O)N4CCN(c5cccc[nH+]5)CC4)CC3)ncn2)cc1 ZINC000033311941 524008747 /nfs/dbraw/zinc/00/87/47/524008747.db2.gz TVBNTVIUMSNZKS-UHFFFAOYSA-N 1 2 472.593 3.792 50 0 JHAALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(Cn2nc(-c3ccc(F)cc3)n(-c3ccc(F)cc3)c2=S)CC1 ZINC000022809049 524163157 /nfs/dbraw/zinc/16/31/57/524163157.db2.gz NYBGONVQMCHUBK-KRWDZBQOSA-N 1 2 498.603 3.591 50 0 JHAALO C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012521497 524256638 /nfs/dbraw/zinc/25/66/38/524256638.db2.gz AGPXLLXAJWNLQJ-SFHVURJKSA-N 1 2 462.516 3.691 50 0 JHAALO COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(F)cc2)CC3)c(OC)c1 ZINC000021810349 524507982 /nfs/dbraw/zinc/50/79/82/524507982.db2.gz ATIGDEIKYDSULV-UHFFFAOYSA-N 1 2 484.553 3.628 50 0 JHAALO COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(F)cc2)CC3)c(OC)c1 ZINC000021810349 524507992 /nfs/dbraw/zinc/50/79/92/524507992.db2.gz ATIGDEIKYDSULV-UHFFFAOYSA-N 1 2 484.553 3.628 50 0 JHAALO Cc1cccc(NC(=O)CN2CC[NH+](CCc3nc4sc5c(c4c(N)n3)CC[C@@H](C)C5)CC2)c1C ZINC000022801037 524593228 /nfs/dbraw/zinc/59/32/28/524593228.db2.gz RYQFPVRXKXHVSX-QGZVFWFLSA-N 1 2 492.693 3.814 50 0 JHAALO Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1 ZINC000022669054 525042784 /nfs/dbraw/zinc/04/27/84/525042784.db2.gz PHGXFCXASKNSOZ-QGZVFWFLSA-N 1 2 484.601 3.527 50 0 JHAALO C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009378365 525091812 /nfs/dbraw/zinc/09/18/12/525091812.db2.gz BNANRTXCKKDLCD-HXUWFJFHSA-N 1 2 466.607 3.857 50 0 JHAALO COc1ccc([C@H]2SC[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N32)cc1C[NH+]1CCOCC1 ZINC000020394905 525432429 /nfs/dbraw/zinc/43/24/29/525432429.db2.gz XHCHVGYJEVSLCF-SIKLNZKXSA-N 1 2 473.982 3.764 50 0 JHAALO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1[C@@H](C)C(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000020416943 525991441 /nfs/dbraw/zinc/99/14/41/525991441.db2.gz QRDPTNREDOPHAM-NRFANRHFSA-N 1 2 485.588 3.836 50 0 JHAALO C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCN(CC(=O)Nc2cccc(F)c2)CC1 ZINC000022790952 526021598 /nfs/dbraw/zinc/02/15/98/526021598.db2.gz GDVPERSKCYBGFR-OAQYLSRUSA-N 1 2 474.580 3.676 50 0 JHAALO COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000021847552 526198099 /nfs/dbraw/zinc/19/80/99/526198099.db2.gz QYHLQPJDEXPLGF-AREMUKBSSA-N 1 2 459.546 3.922 50 0 JHAALO Cc1noc(C)c1CO[C@@H]1CN(CC(C)C)C(=O)C[N@@H+](Cc2ccc(Oc3ncccn3)cc2)C1 ZINC000014742236 526519640 /nfs/dbraw/zinc/51/96/40/526519640.db2.gz FMORVDJKUAZFNA-QHCPKHFHSA-N 1 2 479.581 3.759 50 0 JHAALO Cc1noc(C)c1CO[C@@H]1CN(CC(C)C)C(=O)C[N@H+](Cc2ccc(Oc3ncccn3)cc2)C1 ZINC000014742236 526519645 /nfs/dbraw/zinc/51/96/45/526519645.db2.gz FMORVDJKUAZFNA-QHCPKHFHSA-N 1 2 479.581 3.759 50 0 JHAALO O=C([C@H]1CCCN(c2nccnc2Sc2ccccc2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033168825 526538756 /nfs/dbraw/zinc/53/87/56/526538756.db2.gz RZBVYZUAGXMNFQ-FQEVSTJZSA-N 1 2 460.607 3.588 50 0 JHAALO O=C(NC[C@@H]1Cc2cc(Cl)cc(-c3ccncc3)c2O1)C1([NH+]2CCOCC2)CCCCC1 ZINC000020207927 526560351 /nfs/dbraw/zinc/56/03/51/526560351.db2.gz CHVKKYAYMBMPQF-NRFANRHFSA-N 1 2 455.986 3.857 50 0 JHAALO O=C(c1ccccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1 ZINC000022739972 526801649 /nfs/dbraw/zinc/80/16/49/526801649.db2.gz SVCDULBARKWMBJ-UHFFFAOYSA-N 1 2 482.628 3.603 50 0 JHAALO O=C(c1csc(-c2cccs2)n1)N1CCC2(C[C@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000012217780 526901539 /nfs/dbraw/zinc/90/15/39/526901539.db2.gz PKGXKQRVFCCBBL-SFHVURJKSA-N 1 2 493.658 3.858 50 0 JHAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+]([C@H](C(=O)NCCc2ccccc2)C2CCCC2)CC1 ZINC000036252962 526950931 /nfs/dbraw/zinc/95/09/31/526950931.db2.gz IHBRZOCLXSTDLF-SANMLTNESA-N 1 2 484.040 3.781 50 0 JHAALO O=C1C[N@H+](Cc2cccn2-c2cccnc2)C[C@@H](OCc2cccnc2)CN1C1CCCCC1 ZINC000020451103 527005440 /nfs/dbraw/zinc/00/54/40/527005440.db2.gz AYLIEKLHYNNTKZ-AREMUKBSSA-N 1 2 459.594 3.830 50 0 JHAALO O=C1C[N@@H+](Cc2cccn2-c2cccnc2)C[C@@H](OCc2cccnc2)CN1C1CCCCC1 ZINC000020451103 527005447 /nfs/dbraw/zinc/00/54/47/527005447.db2.gz AYLIEKLHYNNTKZ-AREMUKBSSA-N 1 2 459.594 3.830 50 0 JHAALO O=C1C[C@H]([NH+]2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000021816788 527029456 /nfs/dbraw/zinc/02/94/56/527029456.db2.gz PILJCODXQIMIBL-SFHVURJKSA-N 1 2 453.848 3.519 50 0 JHAALO O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023787362 527148564 /nfs/dbraw/zinc/14/85/64/527148564.db2.gz CGZMCPRPBNWWGK-SANMLTNESA-N 1 2 457.574 3.771 50 0 JHAALO O=C(Nc1cccc(Cn2cc[nH+]c2)c1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 ZINC000025177924 527348813 /nfs/dbraw/zinc/34/88/13/527348813.db2.gz WSTSKANDCDHHIW-UHFFFAOYSA-N 1 2 478.599 3.992 50 0 JHAALO O=c1[nH]c(C[N@H+](Cc2ccccc2)C[C@H](O)COCc2ccco2)nc2sc3c(c21)CCC3 ZINC000036159630 527436551 /nfs/dbraw/zinc/43/65/51/527436551.db2.gz KSYJZGVJYPTGBH-SFHVURJKSA-N 1 2 465.575 3.646 50 0 JHAALO O=c1[nH]c(C[N@@H+](Cc2ccccc2)C[C@H](O)COCc2ccco2)nc2sc3c(c21)CCC3 ZINC000036159630 527436556 /nfs/dbraw/zinc/43/65/56/527436556.db2.gz KSYJZGVJYPTGBH-SFHVURJKSA-N 1 2 465.575 3.646 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(Cl)cc1 ZINC000016261819 527465299 /nfs/dbraw/zinc/46/52/99/527465299.db2.gz WLGPDRQKKRULOA-OAQYLSRUSA-N 1 2 490.988 3.907 50 0 JHAALO O=c1cc(C[NH+]2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc2ccc(Br)cn12 ZINC000022790364 527477765 /nfs/dbraw/zinc/47/77/65/527477765.db2.gz AJUVZKOVQHTILD-UHFFFAOYSA-N 1 2 481.316 3.794 50 0 JHAALO O=c1cc(CN2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)nc2ccc(Br)cn12 ZINC000022790364 527477767 /nfs/dbraw/zinc/47/77/67/527477767.db2.gz AJUVZKOVQHTILD-UHFFFAOYSA-N 1 2 481.316 3.794 50 0 JHAALO COc1ccc2c(C)c(CC(=O)N3CCc4[nH]c[nH+]c4C34CCCCC4)c(=O)oc2c1OC ZINC000008764897 554665336 /nfs/dbraw/zinc/66/53/36/554665336.db2.gz HDJMETWJNJIASR-UHFFFAOYSA-N 1 2 451.523 3.629 50 0 biogenic JHAALO C[C@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000008965963 554841471 /nfs/dbraw/zinc/84/14/71/554841471.db2.gz QKXJOWQPRCJJEY-CQSZACIVSA-N 1 2 457.531 3.531 50 0 JHAALO COc1ccc2c(C)c(CC(=O)N3CCN(c4cc(C)c5ccccc5[nH+]4)CC3)c(=O)oc2c1 ZINC000008990163 554851746 /nfs/dbraw/zinc/85/17/46/554851746.db2.gz XTTPJTOMKNVQGK-UHFFFAOYSA-N 1 2 457.530 3.858 50 0 JHAALO CC(C)[C@H](NC(=O)C[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1)c1ccc2c(c1)OCCCO2 ZINC000009076865 554888138 /nfs/dbraw/zinc/88/81/38/554888138.db2.gz ATJKKKYWGAHCCM-SANMLTNESA-N 1 2 478.593 3.641 50 0 JHAALO CCOc1ccc(NC(=O)C[N@H+]2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000009076794 554888164 /nfs/dbraw/zinc/88/81/64/554888164.db2.gz OGTFQLIMIQZRIR-UHFFFAOYSA-N 1 2 469.607 3.598 50 0 JHAALO CCOc1ccc(NC(=O)C[N@@H+]2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000009076794 554888165 /nfs/dbraw/zinc/88/81/65/554888165.db2.gz OGTFQLIMIQZRIR-UHFFFAOYSA-N 1 2 469.607 3.598 50 0 JHAALO COC(=O)C1=C(N)Oc2cc(C)n(CCCn3cc[nH+]c3)c(=O)c2[C@H]1c1ccc(Cl)cc1Cl ZINC000009123853 554914452 /nfs/dbraw/zinc/91/44/52/554914452.db2.gz XLMCVWRHUTWKSL-GOSISDBHSA-N 1 2 489.359 3.618 50 0 JHAALO CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O ZINC000009129008 554926555 /nfs/dbraw/zinc/92/65/55/554926555.db2.gz PWUFQBRCYMEWLU-HXUWFJFHSA-N 1 2 470.451 3.699 50 0 JHAALO CC[N@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O ZINC000009129008 554926557 /nfs/dbraw/zinc/92/65/57/554926557.db2.gz PWUFQBRCYMEWLU-HXUWFJFHSA-N 1 2 470.451 3.699 50 0 JHAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)c(C)c1 ZINC000009153198 554942067 /nfs/dbraw/zinc/94/20/67/554942067.db2.gz CUGURYFJVVKNGA-UHFFFAOYSA-N 1 2 478.574 3.833 50 0 JHAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@@H+]1CCC[C@H]1c1ccc(OC)cc1OC ZINC000009201037 554972163 /nfs/dbraw/zinc/97/21/63/554972163.db2.gz DRECZTONBBAMNM-NRFANRHFSA-N 1 2 472.611 3.838 50 0 JHAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@H+]1CCC[C@H]1c1ccc(OC)cc1OC ZINC000009201037 554972165 /nfs/dbraw/zinc/97/21/65/554972165.db2.gz DRECZTONBBAMNM-NRFANRHFSA-N 1 2 472.611 3.838 50 0 JHAALO C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009337945 555105752 /nfs/dbraw/zinc/10/57/52/555105752.db2.gz MJDFAGVPOBXDIB-XRHLQHRESA-N 1 2 467.529 3.670 50 0 JHAALO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1ccccc1C(=O)NCc1ccccc1 ZINC000009376681 555137495 /nfs/dbraw/zinc/13/74/95/555137495.db2.gz ILDNOSAAUJLAFJ-UHFFFAOYSA-N 1 2 483.572 3.535 50 0 JHAALO COc1ccccc1NC(=O)c1ccc(NC(=O)C[NH+]2CCC(n3c4ccccc4[nH]c3=O)CC2)cc1 ZINC000009376687 555137523 /nfs/dbraw/zinc/13/75/23/555137523.db2.gz HJITXOJPDKDBDY-UHFFFAOYSA-N 1 2 499.571 3.866 50 0 JHAALO Cc1ccc(S(=O)(=O)CCC(=O)N(CC[NH+](C)C)c2nc3cc(C)cc(C)c3s2)cc1 ZINC000009386650 555149229 /nfs/dbraw/zinc/14/92/29/555149229.db2.gz SMFGBWKBMGGYAY-UHFFFAOYSA-N 1 2 459.637 3.980 50 0 JHAALO C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009440009 555210087 /nfs/dbraw/zinc/21/00/87/555210087.db2.gz RCNZBGGWOAEYBF-IBGZPJMESA-N 1 2 452.580 3.928 50 0 JHAALO CC(C)CNC(=O)NC(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009468656 555248983 /nfs/dbraw/zinc/24/89/83/555248983.db2.gz CXWKSEMNONEFLM-INIZCTEOSA-N 1 2 462.595 3.527 50 0 JHAALO Cc1c(C(=O)N2CCOCC2)c(NC(=O)C[N@@H+](C)Cc2ccco2)sc1-c1ccccc1 ZINC000009513872 555304158 /nfs/dbraw/zinc/30/41/58/555304158.db2.gz IOURATXIILLQTB-UHFFFAOYSA-N 1 2 453.564 3.859 50 0 JHAALO Cc1c(C(=O)N2CCOCC2)c(NC(=O)C[N@H+](C)Cc2ccco2)sc1-c1ccccc1 ZINC000009513872 555304161 /nfs/dbraw/zinc/30/41/61/555304161.db2.gz IOURATXIILLQTB-UHFFFAOYSA-N 1 2 453.564 3.859 50 0 JHAALO O=C(CSc1[nH+]cnc2c1cnn2-c1cccc(Cl)c1)NCc1ccc2c(c1)OCO2 ZINC000009517721 555310698 /nfs/dbraw/zinc/31/06/98/555310698.db2.gz IEMLRWDAAWSLLA-UHFFFAOYSA-N 1 2 453.911 3.606 50 0 JHAALO O=S(=O)(c1cccc(-c2nnc(SCc3cn4ccccc4[nH+]3)o2)c1)N1CCCCC1 ZINC000009549001 555346281 /nfs/dbraw/zinc/34/62/81/555346281.db2.gz YKHQEMAHRMLFIF-UHFFFAOYSA-N 1 2 455.565 3.851 50 0 JHAALO O=S(=O)(c1cccc(C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)c1)N1CCOCC1 ZINC000013163877 555363128 /nfs/dbraw/zinc/36/31/28/555363128.db2.gz DCFKYKTYLLJASW-XMMPIXPASA-N 1 2 454.617 3.917 50 0 JHAALO O=S(=O)(c1cccc(C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)c1)N1CCOCC1 ZINC000013163877 555363131 /nfs/dbraw/zinc/36/31/31/555363131.db2.gz DCFKYKTYLLJASW-XMMPIXPASA-N 1 2 454.617 3.917 50 0 JHAALO O=C(C[N@@H+]1CCC[C@@H]1c1cccs1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000009671707 555391774 /nfs/dbraw/zinc/39/17/74/555391774.db2.gz AWFZSWIIYGRQFI-GOSISDBHSA-N 1 2 454.017 3.962 50 0 JHAALO O=C(C[N@H+]1CCC[C@@H]1c1cccs1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000009671707 555391778 /nfs/dbraw/zinc/39/17/78/555391778.db2.gz AWFZSWIIYGRQFI-GOSISDBHSA-N 1 2 454.017 3.962 50 0 JHAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 ZINC000009604287 555431099 /nfs/dbraw/zinc/43/10/99/555431099.db2.gz URAAWWOFVSOWTP-UHFFFAOYSA-N 1 2 474.586 3.522 50 0 JHAALO C[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000009729565 555464327 /nfs/dbraw/zinc/46/43/27/555464327.db2.gz QJYUVGWUEFOKIY-LSDHHAIUSA-N 1 2 471.558 3.555 50 0 JHAALO CCn1c(C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000009730998 555467236 /nfs/dbraw/zinc/46/72/36/555467236.db2.gz UWXIZZGBUOVSAN-KRWDZBQOSA-N 1 2 462.641 3.549 50 0 JHAALO CCn1c(C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000009730998 555467240 /nfs/dbraw/zinc/46/72/40/555467240.db2.gz UWXIZZGBUOVSAN-KRWDZBQOSA-N 1 2 462.641 3.549 50 0 JHAALO CC[C@@H](c1nnc(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000009745933 555477447 /nfs/dbraw/zinc/47/74/47/555477447.db2.gz XPWRZKNGCSVWLD-XLIONFOSSA-N 1 2 478.622 3.805 50 0 JHAALO Cc1ccsc1C(=O)N1CCCC[C@@H]1CCOc1ccc(C[NH+]2CCN(C=O)CC2)cc1 ZINC000019866585 555521313 /nfs/dbraw/zinc/52/13/13/555521313.db2.gz ZQHQDNFNRZLGFE-JOCHJYFZSA-N 1 2 455.624 3.794 50 0 JHAALO O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(F)cc2)N1CCC[NH+]1CCOCC1 ZINC000019882124 555527355 /nfs/dbraw/zinc/52/73/55/555527355.db2.gz NJINJHGUZLKBTJ-NRFANRHFSA-N 1 2 456.901 3.853 50 0 JHAALO Cc1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)C[C@@H](c1cccs1)C2 ZINC000019913656 555539504 /nfs/dbraw/zinc/53/95/04/555539504.db2.gz IWVSKRTUBMHEDQ-SFHVURJKSA-N 1 2 462.575 3.810 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(OC)cc2OC)cn3C2CC2)CC1 ZINC000013728745 555602166 /nfs/dbraw/zinc/60/21/66/555602166.db2.gz SPQVPWCYRXZHMP-UHFFFAOYSA-N 1 2 494.567 3.887 50 0 JHAALO CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000014108928 555689482 /nfs/dbraw/zinc/68/94/82/555689482.db2.gz VJMJAGORUQBHDX-OXJNMPFZSA-N 1 2 466.611 3.557 50 0 JHAALO COc1cc(=O)n2c(c1C(=O)N(C)[C@@H](C)c1ccco1)CC[N@@H+](Cc1ccc(F)c(F)c1)CC2 ZINC000020207794 555699571 /nfs/dbraw/zinc/69/95/71/555699571.db2.gz MMZSJXTTXIFQOF-INIZCTEOSA-N 1 2 471.504 3.620 50 0 JHAALO COc1cc(=O)n2c(c1C(=O)N(C)[C@@H](C)c1ccco1)CC[N@H+](Cc1ccc(F)c(F)c1)CC2 ZINC000020207794 555699574 /nfs/dbraw/zinc/69/95/74/555699574.db2.gz MMZSJXTTXIFQOF-INIZCTEOSA-N 1 2 471.504 3.620 50 0 JHAALO Cc1ccc(-c2csc3ncn(CC(=O)N[C@H](C[NH+]4CCOCC4)c4ccccc4)c(=O)c23)cc1 ZINC000014171507 555722569 /nfs/dbraw/zinc/72/25/69/555722569.db2.gz XRGMUTTVVJMWSK-HSZRJFAPSA-N 1 2 488.613 3.623 50 0 JHAALO CCOC(=O)C1C(C[N@@H+]2CC[C@H](c3ccc(C)cc3)C2)=NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020284037 555753415 /nfs/dbraw/zinc/75/34/15/555753415.db2.gz CGQJXNSKAZSNKG-YADARESESA-N 1 2 479.577 3.673 50 0 JHAALO CCOC(=O)C1C(C[N@H+]2CC[C@H](c3ccc(C)cc3)C2)=NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020284037 555753421 /nfs/dbraw/zinc/75/34/21/555753421.db2.gz CGQJXNSKAZSNKG-YADARESESA-N 1 2 479.577 3.673 50 0 JHAALO Cc1ccc2[nH+]c(COc3cccc(C(=O)Nc4ccc(NS(C)(=O)=O)cc4)c3)cn2c1 ZINC000011144991 555763327 /nfs/dbraw/zinc/76/33/27/555763327.db2.gz NPGUIKTZLDWWJH-UHFFFAOYSA-N 1 2 450.520 3.846 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc4nc(C)sc4c3)c2)CC1 ZINC000014496464 555815099 /nfs/dbraw/zinc/81/50/99/555815099.db2.gz NFOMCZPNKUOWNK-UHFFFAOYSA-N 1 2 479.027 3.837 50 0 JHAALO CC(C)Cc1cc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)COc2ccccc2)[C@@H]3O)n[nH]1 ZINC000011785009 555817015 /nfs/dbraw/zinc/81/70/15/555817015.db2.gz YVNKGCDYVQNECL-IZLXSDGUSA-N 1 2 488.632 3.753 50 0 JHAALO Cc1cc(OCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)c2c(c1)oc(=O)c1c2CCCC1 ZINC000020572930 555824467 /nfs/dbraw/zinc/82/44/67/555824467.db2.gz DPOYHZGMHIGVGJ-UHFFFAOYSA-N 1 2 462.546 3.830 50 0 JHAALO CN1C(=O)C[C@@](CC(=O)N2CC[NH+](Cc3cccs3)CC2)(c2ccc(-c3ccccc3)cc2)C1=O ZINC000020598857 555840620 /nfs/dbraw/zinc/84/06/20/555840620.db2.gz GGZOAYXFXAYOEX-MUUNZHRXSA-N 1 2 487.625 3.776 50 0 JHAALO O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CC[NH+](C2CCCCC2)CC1 ZINC000020644411 555846053 /nfs/dbraw/zinc/84/60/53/555846053.db2.gz LPXCOMLUCKRTLY-UHFFFAOYSA-N 1 2 486.638 3.825 50 0 JHAALO COc1cccc(C[NH+]2CCN(C(=O)c3sc4ncnc(NC[C@@H]5CCCO5)c4c3C)CC2)c1 ZINC000015002307 555847200 /nfs/dbraw/zinc/84/72/00/555847200.db2.gz BQJZJPKKYYERLX-FQEVSTJZSA-N 1 2 481.622 3.557 50 0 JHAALO COc1ccc2cc(/C=C/C(=O)OCC(=O)NCc3ccccc3C[NH+]3CCOCC3)ccc2c1 ZINC000021978076 555858823 /nfs/dbraw/zinc/85/88/23/555858823.db2.gz LISNHOQKOYMTAO-YRNVUSSQSA-N 1 2 474.557 3.553 50 0 JHAALO O=C(CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)N[C@@H](CCn1cc[nH+]c1)c1ccccc1 ZINC000011911725 555859695 /nfs/dbraw/zinc/85/96/95/555859695.db2.gz ZTKYEMVZAOMSKE-WXVAWEFUSA-N 1 2 474.561 3.531 50 0 JHAALO C[C@H](Sc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)C(=O)N1c2ccccc2C[C@H]1C ZINC000022055966 555867256 /nfs/dbraw/zinc/86/72/56/555867256.db2.gz BQPXRLGVMFDACS-UXHICEINSA-N 1 2 492.645 3.577 50 0 JHAALO CCOC(=O)C[N@H+](C)[C@@H]1CCc2c(sc3ncn(CCc4cccc(Cl)c4)c(=O)c32)C1 ZINC000015070903 555870491 /nfs/dbraw/zinc/87/04/91/555870491.db2.gz FLNAYBUWHZJPAG-QGZVFWFLSA-N 1 2 459.999 3.706 50 0 JHAALO CCOC(=O)C[N@@H+](C)[C@@H]1CCc2c(sc3ncn(CCc4cccc(Cl)c4)c(=O)c32)C1 ZINC000015070903 555870492 /nfs/dbraw/zinc/87/04/92/555870492.db2.gz FLNAYBUWHZJPAG-QGZVFWFLSA-N 1 2 459.999 3.706 50 0 JHAALO C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000015102287 555876724 /nfs/dbraw/zinc/87/67/24/555876724.db2.gz ATQWEBTZWQUYMW-OAQYLSRUSA-N 1 2 495.620 3.816 50 0 JHAALO C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000015102287 555876727 /nfs/dbraw/zinc/87/67/27/555876727.db2.gz ATQWEBTZWQUYMW-OAQYLSRUSA-N 1 2 495.620 3.816 50 0 JHAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1 ZINC000022130806 555880086 /nfs/dbraw/zinc/88/00/86/555880086.db2.gz DXBIHSRRBZXDNW-RUZDIDTESA-N 1 2 497.592 3.738 50 0 JHAALO Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@@H](C[NH+]3CCOCC3)c3ccccc3)c2)cc1 ZINC000022201130 555884615 /nfs/dbraw/zinc/88/46/15/555884615.db2.gz JOCABHFNPNWXLO-VWLOTQADSA-N 1 2 479.602 3.599 50 0 JHAALO COC(=O)CCCC(=O)N1CCC[N@H+](Cc2cc(=O)c(OCc3ccc(C(C)(C)C)cc3)co2)CC1 ZINC000022332115 555922625 /nfs/dbraw/zinc/92/26/25/555922625.db2.gz INRUUMREOKSQCK-UHFFFAOYSA-N 1 2 498.620 3.894 50 0 JHAALO COC(=O)CCCC(=O)N1CCC[N@@H+](Cc2cc(=O)c(OCc3ccc(C(C)(C)C)cc3)co2)CC1 ZINC000022332115 555922626 /nfs/dbraw/zinc/92/26/26/555922626.db2.gz INRUUMREOKSQCK-UHFFFAOYSA-N 1 2 498.620 3.894 50 0 JHAALO COc1ccc(C)cc1S(=O)(=O)N1CCN(c2cc(Nc3ccc(C)cc3)nc(C)[nH+]2)CC1 ZINC000015671314 555928396 /nfs/dbraw/zinc/92/83/96/555928396.db2.gz SAQZEJFILALBEF-UHFFFAOYSA-N 1 2 467.595 3.665 50 0 JHAALO CC[C@H]1CCCCN1C(=O)C[NH+]1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000022912492 555968100 /nfs/dbraw/zinc/96/81/00/555968100.db2.gz WSPGGWRYLVPZLM-KRWDZBQOSA-N 1 2 474.955 3.706 50 0 JHAALO Cc1onc(-c2ccccc2)c1-c1nnc(CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)o1 ZINC000022915817 555970301 /nfs/dbraw/zinc/97/03/01/555970301.db2.gz ALYLJQBGSJGUMD-UHFFFAOYSA-N 1 2 457.534 3.953 50 0 JHAALO C[C@@H](C(=O)NC1CCCCC1)[NH+]1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000022932523 555985218 /nfs/dbraw/zinc/98/52/18/555985218.db2.gz YHOBNWGBMNQGDB-HNNXBMFYSA-N 1 2 474.955 3.752 50 0 JHAALO O=c1oc2c(ccc3c2CN(CC[NH+]2CCOCC2)CO3)cc1-c1ccc(OC(F)(F)F)cc1 ZINC000022935673 555988650 /nfs/dbraw/zinc/98/86/50/555988650.db2.gz JNNZFWFJDIEGEN-UHFFFAOYSA-N 1 2 476.451 3.843 50 0 JHAALO C[C@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000023079683 556006441 /nfs/dbraw/zinc/00/64/41/556006441.db2.gz VKVHCLCNOPGPBJ-INIZCTEOSA-N 1 2 477.594 3.542 50 0 JHAALO O=C(CSc1ccccc1C(=O)N1CC[NH+](Cc2ccncc2)CC1)NCC1CCCCC1 ZINC000012543655 556019792 /nfs/dbraw/zinc/01/97/92/556019792.db2.gz SYEIOWVXFGKRPB-UHFFFAOYSA-N 1 2 466.651 3.828 50 0 JHAALO COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](Cc2ccccc2)C3)cc1OC ZINC000023153789 556024447 /nfs/dbraw/zinc/02/44/47/556024447.db2.gz MGZIGDXGUZMRBN-UHFFFAOYSA-N 1 2 451.548 3.675 50 0 JHAALO COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](Cc2ccccc2)C3)cc1OC ZINC000023153789 556024450 /nfs/dbraw/zinc/02/44/50/556024450.db2.gz MGZIGDXGUZMRBN-UHFFFAOYSA-N 1 2 451.548 3.675 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1F ZINC000012551239 556033126 /nfs/dbraw/zinc/03/31/26/556033126.db2.gz YGGNNMKMSXZXDZ-NRFANRHFSA-N 1 2 490.988 3.519 50 0 JHAALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(Cn2nc(-c3sc4ccccc4c3Cl)oc2=S)CC1 ZINC000023247972 556034094 /nfs/dbraw/zinc/03/40/94/556034094.db2.gz FDCXWWQZBFSJKV-ZDUSSCGKSA-N 1 2 478.043 3.983 50 0 JHAALO O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CC[NH+](Cc2ccsc2)CC1 ZINC000023257727 556036725 /nfs/dbraw/zinc/03/67/25/556036725.db2.gz UHVRARYJVWWYGZ-AREMUKBSSA-N 1 2 460.603 3.513 50 0 JHAALO CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[NH+](Cc4ccsc4)CC3)cc2)cc1 ZINC000012556977 556043793 /nfs/dbraw/zinc/04/37/93/556043793.db2.gz PUMDEBBPVWZGEQ-UHFFFAOYSA-N 1 2 485.631 3.906 50 0 JHAALO O=C([C@@H]1COc2ccccc2O1)N1CC[NH+](Cc2c(-c3ccccc3)nc3sccn23)CC1 ZINC000012560252 556051814 /nfs/dbraw/zinc/05/18/14/556051814.db2.gz CICJXJOCFRHCKR-QFIPXVFZSA-N 1 2 460.559 3.547 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)CC2)cc1 ZINC000023641110 556081402 /nfs/dbraw/zinc/08/14/02/556081402.db2.gz HUIXYTUOEBKIID-UHFFFAOYSA-N 1 2 463.534 3.686 50 0 JHAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc32)cc1 ZINC000023967824 556107468 /nfs/dbraw/zinc/10/74/68/556107468.db2.gz WGXDREOZQGFGOH-SANMLTNESA-N 1 2 482.584 3.557 50 0 JHAALO Cc1cc(N2CCN(C(=O)c3ccc(=O)n(Cc4ccccc4Cl)c3)CC2)nc(C(C)C)[nH+]1 ZINC000024219938 556127263 /nfs/dbraw/zinc/12/72/63/556127263.db2.gz UQFVGAMLMXALMY-UHFFFAOYSA-N 1 2 465.985 3.734 50 0 JHAALO CC(C)(C)OC(=O)NCc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000024259191 556127861 /nfs/dbraw/zinc/12/78/61/556127861.db2.gz OLSDMMCQFAOCRU-UHFFFAOYSA-N 1 2 451.567 3.604 50 0 JHAALO Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024528029 556134329 /nfs/dbraw/zinc/13/43/29/556134329.db2.gz YUGYKMBCXQNSLF-UHFFFAOYSA-N 1 2 457.578 3.581 50 0 JHAALO O=C(CCNC(=O)c1ccc(Br)cc1)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000012920934 556139412 /nfs/dbraw/zinc/13/94/12/556139412.db2.gz USPQHBIEKGWIBI-UHFFFAOYSA-N 1 2 498.343 3.932 50 0 JHAALO Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(c2cccc(C)c2)C1=O ZINC000016571014 556143502 /nfs/dbraw/zinc/14/35/02/556143502.db2.gz TWBRCHQEGOKGBX-UHFFFAOYSA-O 1 2 469.496 3.871 50 0 JHAALO CCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(C(C)C)C1=O ZINC000016571166 556144139 /nfs/dbraw/zinc/14/41/39/556144139.db2.gz MSFAIMUCQIWWPP-UHFFFAOYSA-O 1 2 465.961 3.844 50 0 JHAALO CCOC(=O)c1sc2cccc(F)c2c1CN1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1 ZINC000024984706 556169360 /nfs/dbraw/zinc/16/93/60/556169360.db2.gz WBWDPBOKFIKJIC-UHFFFAOYSA-N 1 2 480.565 3.543 50 0 JHAALO COc1ccc(CC(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016953619 556184381 /nfs/dbraw/zinc/18/43/81/556184381.db2.gz XXVRKLWOCHZTRL-RUZDIDTESA-N 1 2 491.563 3.785 50 0 JHAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)cc1 ZINC000025575531 556222563 /nfs/dbraw/zinc/22/25/63/556222563.db2.gz ZFXSOWYCNDBZGW-JOCHJYFZSA-N 1 2 486.041 3.819 50 0 JHAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3ccccc3C(=O)N(C)Cc3ccccc3)CC2)c1 ZINC000025720692 556231434 /nfs/dbraw/zinc/23/14/34/556231434.db2.gz XHOJSFDRAGWZKC-UHFFFAOYSA-N 1 2 487.600 3.934 50 0 JHAALO C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000027772210 556306606 /nfs/dbraw/zinc/30/66/06/556306606.db2.gz PNFHOJOKPUVEHW-INIZCTEOSA-N 1 2 465.472 3.501 50 0 JHAALO O=C(c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013109590 556308820 /nfs/dbraw/zinc/30/88/20/556308820.db2.gz PRSQZOMMTOCUHH-RUZDIDTESA-N 1 2 470.525 3.828 50 0 JHAALO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3F)c2)C1 ZINC000018236746 556314016 /nfs/dbraw/zinc/31/40/16/556314016.db2.gz ANZCBYPSOMXLHN-PNCHPQGNSA-N 1 2 484.597 3.745 50 0 JHAALO O=C(CCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000018245093 556315685 /nfs/dbraw/zinc/31/56/85/556315685.db2.gz FWKWQXVIECEJFX-MHZLTWQESA-N 1 2 465.557 3.847 50 0 JHAALO Cc1cccc(C[NH+]2CCN(C(=O)CSc3nnc(COc4ccc(Cl)cc4)n3C)CC2)c1 ZINC000018781753 556324155 /nfs/dbraw/zinc/32/41/55/556324155.db2.gz PNEMSQXCXAYGGW-UHFFFAOYSA-N 1 2 486.041 3.792 50 0 JHAALO O[C@@H](C[NH+]1CCN([C@H](O)COc2cccc3ccccc32)CC1)Oc1cccc2ccccc21 ZINC000019362829 556345449 /nfs/dbraw/zinc/34/54/49/556345449.db2.gz IBBWUMPSGLGEJG-VSGBNLITSA-N 1 2 458.558 3.705 50 0 JHAALO O=C(c1cncs1)N1CCC[C@@H](COc2ccc(CN3CC[NH+](Cc4cccnc4)CC3)cc2)C1 ZINC000019742346 556365122 /nfs/dbraw/zinc/36/51/22/556365122.db2.gz MBBUSQCYGNYJOD-XMMPIXPASA-N 1 2 491.661 3.787 50 0 JHAALO C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000019742732 556365153 /nfs/dbraw/zinc/36/51/53/556365153.db2.gz YSDGVTWSQILYSZ-QGZVFWFLSA-N 1 2 481.984 3.529 50 0 JHAALO C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000019742732 556365158 /nfs/dbraw/zinc/36/51/58/556365158.db2.gz YSDGVTWSQILYSZ-QGZVFWFLSA-N 1 2 481.984 3.529 50 0 JHAALO COC[C@H](C)Nc1ncnc2sc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c(C)c21 ZINC000019799099 556376220 /nfs/dbraw/zinc/37/62/20/556376220.db2.gz HPNGGIUNDZOUEW-HKMNZKMDSA-N 1 2 465.623 3.918 50 0 JHAALO C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000032745168 556482787 /nfs/dbraw/zinc/48/27/87/556482787.db2.gz JGRXNXINYASTJS-HTAPYJJXSA-N 1 2 486.041 3.806 50 0 JHAALO Cc1ccc(C)c(NC(=O)[C@H]([NH2+]Cc2ccccc2S(=O)(=O)N2CCOCC2)c2ccccc2)c1 ZINC000032865674 556515775 /nfs/dbraw/zinc/51/57/75/556515775.db2.gz QZFQOGUIFBWPLV-AREMUKBSSA-N 1 2 493.629 3.794 50 0 JHAALO O=C(CCn1cc[nH+]c1)Nc1cccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3Br)C2)c1 ZINC000032935150 556550508 /nfs/dbraw/zinc/55/05/08/556550508.db2.gz PRUDKKXRFUDJQI-INIZCTEOSA-N 1 2 496.365 3.666 50 0 JHAALO COc1ccc(Cl)cc1-c1nc(S[C@@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)n[nH]1 ZINC000032954639 556569515 /nfs/dbraw/zinc/56/95/15/556569515.db2.gz KRBRZYUKQXPLAD-INIZCTEOSA-N 1 2 472.014 3.959 50 0 JHAALO CC(C)(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)[NH+]1CCOCC1 ZINC000033026727 563110444 /nfs/dbraw/zinc/11/04/44/563110444.db2.gz FUDYRSCAEBORQY-UHFFFAOYSA-N 1 2 499.605 3.643 50 0 JHAALO COc1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccccc3F)CC2)cc1OC ZINC000056945923 569592890 /nfs/dbraw/zinc/59/28/90/569592890.db2.gz SBGYEXIEYREQLZ-OAQYLSRUSA-N 1 2 453.514 3.729 50 0 JHAALO Cc1ccc(Cn2c(C[NH+](Cc3ccccc3)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000057010879 569593717 /nfs/dbraw/zinc/59/37/17/569593717.db2.gz XQRQNGHGUASPJC-UHFFFAOYSA-N 1 2 493.611 3.993 50 0 JHAALO Cn1c2nc(C[NH+](Cc3ccccc3)Cc3ccccc3)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O ZINC000057015992 569593880 /nfs/dbraw/zinc/59/38/80/569593880.db2.gz VQJYHFVUDSJDQH-UHFFFAOYSA-N 1 2 483.547 3.813 50 0 JHAALO CC(C)CNC(=O)C[NH+]1CCN(c2nc(-c3cccnc3)nc3sc4c(c32)CC[C@@H](C)C4)CC1 ZINC000057290115 569595571 /nfs/dbraw/zinc/59/55/71/569595571.db2.gz QGKFUDCKABWFTJ-GOSISDBHSA-N 1 2 478.666 3.772 50 0 JHAALO C[C@H](c1ccc(S(N)(=O)=O)cc1)[N@H+](C)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000057293262 569596028 /nfs/dbraw/zinc/59/60/28/569596028.db2.gz AQQOFIYVJFEJHR-BEFAXECRSA-N 1 2 488.660 3.828 50 0 JHAALO C[C@H](c1ccc(S(N)(=O)=O)cc1)[N@@H+](C)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000057293262 569596029 /nfs/dbraw/zinc/59/60/29/569596029.db2.gz AQQOFIYVJFEJHR-BEFAXECRSA-N 1 2 488.660 3.828 50 0 JHAALO CN(C)S(=O)(=O)c1cccc(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(F)cc2)c1 ZINC000008721469 569598506 /nfs/dbraw/zinc/59/85/06/569598506.db2.gz UQOAJAYMRUVCAV-UHFFFAOYSA-N 1 2 489.642 3.935 50 0 JHAALO CCOc1ccc([C@H]2NC(=O)NC(C[NH+]3CCC(Cc4ccccc4)CC3)=C2C(=O)OC)cc1 ZINC000057415329 569600564 /nfs/dbraw/zinc/60/05/64/569600564.db2.gz HGRIDEDEGGMPFX-RUZDIDTESA-N 1 2 463.578 3.821 50 0 JHAALO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000008726648 569600977 /nfs/dbraw/zinc/60/09/77/569600977.db2.gz GYOJFDWLOREZTO-INIZCTEOSA-N 1 2 451.552 3.711 50 0 JHAALO Cc1[nH+]c2ccccc2n1CCCNC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 ZINC000032988835 569609861 /nfs/dbraw/zinc/60/98/61/569609861.db2.gz XKVWFBYXKALTFK-RTBURBONSA-N 1 2 468.623 3.831 50 0 JHAALO Cc1[nH+]c2ccccc2n1CCCNC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)c1 ZINC000032988837 569609905 /nfs/dbraw/zinc/60/99/05/569609905.db2.gz XKVWFBYXKALTFK-KDURUIRLSA-N 1 2 468.623 3.831 50 0 JHAALO O=S1(=O)CC[C@@H]([NH+]2CCN(c3nc(-c4cccnc4)nc4scc(-c5ccccc5)c43)CC2)C1 ZINC000062736136 569614919 /nfs/dbraw/zinc/61/49/19/569614919.db2.gz BFWJYYZWMOUSEW-HXUWFJFHSA-N 1 2 491.642 3.729 50 0 JHAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(C)[nH+]c(Nc4ccc(C)cc4)n3)CC2)cc1C ZINC000064800585 569631233 /nfs/dbraw/zinc/63/12/33/569631233.db2.gz VSFCVOVHOGDSCS-UHFFFAOYSA-N 1 2 467.595 3.665 50 0 JHAALO COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CC[NH+](C)CC4)c(Cl)c3N2)cc1 ZINC000033837972 569636114 /nfs/dbraw/zinc/63/61/14/569636114.db2.gz MASVSXSVDFFGEY-CABCVRRESA-N 1 2 457.884 3.593 50 0 JHAALO Cc1ccc(CN(C(=O)c2ccccc2)c2ccc(CC(=O)NCC[NH+]3CCOCC3)cc2)cc1 ZINC000034675414 569641100 /nfs/dbraw/zinc/64/11/00/569641100.db2.gz YERYNEJRGWPZEQ-UHFFFAOYSA-N 1 2 471.601 3.833 50 0 JHAALO Cc1cccc(CN(C(=O)C2CCCC2)c2ccc(CC(=O)NCC[NH+]3CCOCC3)cc2)c1 ZINC000034675472 569641130 /nfs/dbraw/zinc/64/11/30/569641130.db2.gz WFTJMVIXONQRRO-UHFFFAOYSA-N 1 2 463.622 3.709 50 0 JHAALO Cc1cccc(CN(C(=O)c2cccs2)c2ccc(CC(=O)NCC[NH+]3CCOCC3)cc2)c1 ZINC000034675467 569641172 /nfs/dbraw/zinc/64/11/72/569641172.db2.gz QWQSHGHGJNDUHM-UHFFFAOYSA-N 1 2 477.630 3.894 50 0 JHAALO Fc1cccc(Oc2nc(N3CCOCC3)nc3c2C[N@H+](Cc2ccc4c(c2)OCO4)CC3)c1 ZINC000034756018 569656297 /nfs/dbraw/zinc/65/62/97/569656297.db2.gz SYWKPXZBDQSGQD-UHFFFAOYSA-N 1 2 464.497 3.532 50 0 JHAALO Fc1cccc(Oc2nc(N3CCOCC3)nc3c2C[N@@H+](Cc2ccc4c(c2)OCO4)CC3)c1 ZINC000034756018 569656299 /nfs/dbraw/zinc/65/62/99/569656299.db2.gz SYWKPXZBDQSGQD-UHFFFAOYSA-N 1 2 464.497 3.532 50 0 JHAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccco2)CC1 ZINC000034788573 569660101 /nfs/dbraw/zinc/66/01/01/569660101.db2.gz HPMSZCSGCOENJY-DEOSSOPVSA-N 1 2 467.566 3.802 50 0 JHAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccco2)CC1 ZINC000034788573 569660102 /nfs/dbraw/zinc/66/01/02/569660102.db2.gz HPMSZCSGCOENJY-DEOSSOPVSA-N 1 2 467.566 3.802 50 0 JHAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)C(C)(C)C ZINC000034829862 569663352 /nfs/dbraw/zinc/66/33/52/569663352.db2.gz FOJPZIXICPZOHX-HXOBKFHXSA-N 1 2 457.615 3.940 50 0 JHAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)C(C)(C)C ZINC000034829862 569663351 /nfs/dbraw/zinc/66/33/51/569663351.db2.gz FOJPZIXICPZOHX-HXOBKFHXSA-N 1 2 457.615 3.940 50 0 JHAALO Cc1ccc(Sc2nccnc2N2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)cc1 ZINC000065102498 569664259 /nfs/dbraw/zinc/66/42/59/569664259.db2.gz SQEKPWQFKNDJFT-UHFFFAOYSA-N 1 2 474.634 3.896 50 0 JHAALO CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(c4ccc(F)cc4)CC3)C2)nc[nH+]1 ZINC000065244851 569669885 /nfs/dbraw/zinc/66/98/85/569669885.db2.gz SKHAKLUALHTDPT-FQEVSTJZSA-N 1 2 454.594 3.783 50 0 JHAALO CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(c4ccc(F)cc4)CC3)C2)[nH+]cn1 ZINC000065244851 569669887 /nfs/dbraw/zinc/66/98/87/569669887.db2.gz SKHAKLUALHTDPT-FQEVSTJZSA-N 1 2 454.594 3.783 50 0 JHAALO Cc1ccc(NC(=O)Cn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)c(Cl)c1 ZINC000065295405 569670274 /nfs/dbraw/zinc/67/02/74/569670274.db2.gz LEEZCCYYWWZAJE-UHFFFAOYSA-N 1 2 461.957 3.753 50 0 JHAALO COc1ccccc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1)c1[nH+]ccn1C ZINC000035283914 569679456 /nfs/dbraw/zinc/67/94/56/569679456.db2.gz HLCLUTXFNPHIOS-JXQFQVJHSA-N 1 2 496.633 3.615 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)N(C)c3cccc(C)c3)[nH]c(=O)c2C1 ZINC000067291390 569685406 /nfs/dbraw/zinc/68/54/06/569685406.db2.gz LKWZLWRISMBXHS-UHFFFAOYSA-N 1 2 464.591 3.813 50 0 JHAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)N(C)c3cccc(C)c3)[nH]c(=O)c2C1 ZINC000067291390 569685407 /nfs/dbraw/zinc/68/54/07/569685407.db2.gz LKWZLWRISMBXHS-UHFFFAOYSA-N 1 2 464.591 3.813 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)Nc3ccc(N(C)C)cc3)[nH]c(=O)c2C1 ZINC000067291233 569685699 /nfs/dbraw/zinc/68/56/99/569685699.db2.gz ATAQLJZRYJVOGG-UHFFFAOYSA-N 1 2 479.606 3.546 50 0 JHAALO 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COc1ccccc1C(=O)NC[C@H](C)Oc1ccc(CN2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000091417083 569721236 /nfs/dbraw/zinc/72/12/36/569721236.db2.gz GTEMYUZCQZXZJX-QFIPXVFZSA-N 1 2 474.605 3.605 50 0 JHAALO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000035941577 569731520 /nfs/dbraw/zinc/73/15/20/569731520.db2.gz IIJVFBSKIRVTJX-UHFFFAOYSA-N 1 2 454.958 3.985 50 0 JHAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccc(Cl)cc1 ZINC000035949420 569736181 /nfs/dbraw/zinc/73/61/81/569736181.db2.gz OQLBZMTUJLUIMX-SANMLTNESA-N 1 2 497.039 3.815 50 0 JHAALO CC(C)CNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000036251488 569758476 /nfs/dbraw/zinc/75/84/76/569758476.db2.gz ILIDMXQMMALBOD-HXUWFJFHSA-N 1 2 450.421 3.538 50 0 JHAALO O=C(NC[C@@H]1CCCO1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036253983 569758606 /nfs/dbraw/zinc/75/86/06/569758606.db2.gz CXOWOEQRVJASRG-RXVVDRJESA-N 1 2 468.425 3.605 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccc(F)c3)C[C@@H]2c2ccc(OC)cc2OC)CC1 ZINC000036344495 569767143 /nfs/dbraw/zinc/76/71/43/569767143.db2.gz PTQCMYLSHANSSZ-XMMPIXPASA-N 1 2 497.567 3.796 50 0 JHAALO O=S(=O)(c1ccc(SC[C@@H](O)c2ccc(F)cc2)nc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000036396263 569775033 /nfs/dbraw/zinc/77/50/33/569775033.db2.gz ANXYEROEEQQXJU-HSZRJFAPSA-N 1 2 487.622 3.553 50 0 JHAALO COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCCn4cc[nH+]c4)cc3N2)cc1OC ZINC000101297053 569790062 /nfs/dbraw/zinc/79/00/62/569790062.db2.gz DMRAFMLFNLCGNI-HNAYVOBHSA-N 1 2 478.475 3.577 50 0 JHAALO C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N1CC[NH+](CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000103288447 569834305 /nfs/dbraw/zinc/83/43/05/569834305.db2.gz DRFPZFIXKHTSKP-DNVJHFABSA-N 1 2 462.638 3.803 50 0 JHAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(Cl)c2C)C1 ZINC000049693992 569849891 /nfs/dbraw/zinc/84/98/91/569849891.db2.gz YNVMQQMXCFFCKD-YBHKSSGVSA-N 1 2 466.991 3.517 50 0 JHAALO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3F)c2)C1 ZINC000229631230 570040746 /nfs/dbraw/zinc/04/07/46/570040746.db2.gz ANZCBYPSOMXLHN-PMAPCBKXSA-N 1 2 484.597 3.745 50 0 JHAALO COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 ZINC000239306209 570050420 /nfs/dbraw/zinc/05/04/20/570050420.db2.gz GNXPZTNCMQGVPS-HOFKKMOUSA-N 1 2 472.541 3.992 50 0 JHAALO COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 ZINC000239306209 570050421 /nfs/dbraw/zinc/05/04/21/570050421.db2.gz GNXPZTNCMQGVPS-HOFKKMOUSA-N 1 2 472.541 3.992 50 0 JHAALO COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 ZINC000239306210 570050430 /nfs/dbraw/zinc/05/04/30/570050430.db2.gz GNXPZTNCMQGVPS-WNCULLNHSA-N 1 2 472.541 3.992 50 0 JHAALO COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 ZINC000239306210 570050431 /nfs/dbraw/zinc/05/04/31/570050431.db2.gz GNXPZTNCMQGVPS-WNCULLNHSA-N 1 2 472.541 3.992 50 0 JHAALO O=C(C[N@H+]1CCC[C@H]1Cc1ccccc1Cl)N([C@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000250084082 570078993 /nfs/dbraw/zinc/07/89/93/570078993.db2.gz NJVOADGLFPXYGK-SFTDATJTSA-N 1 2 453.048 3.695 50 0 JHAALO O=C(C[N@@H+]1CCC[C@H]1Cc1ccccc1Cl)N([C@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000250084082 570078994 /nfs/dbraw/zinc/07/89/94/570078994.db2.gz NJVOADGLFPXYGK-SFTDATJTSA-N 1 2 453.048 3.695 50 0 JHAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)C1=O ZINC000252444068 570080661 /nfs/dbraw/zinc/08/06/61/570080661.db2.gz ZSIJDKSYAXACTN-BVAGGSTKSA-N 1 2 474.586 3.584 50 0 JHAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)C1=O ZINC000252444068 570080662 /nfs/dbraw/zinc/08/06/62/570080662.db2.gz ZSIJDKSYAXACTN-BVAGGSTKSA-N 1 2 474.586 3.584 50 0 JHAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1)c1cccc2[nH]ccc21 ZINC000263618603 570173530 /nfs/dbraw/zinc/17/35/30/570173530.db2.gz UOXZXKITFFHXLT-VWLOTQADSA-N 1 2 474.540 3.564 50 0 JHAALO CCc1nc2cc(C(=O)NCc3cn4ccccc4[nH+]3)cc(NC(=O)c3ccccc3OC)c2n1C ZINC000299772228 570176025 /nfs/dbraw/zinc/17/60/25/570176025.db2.gz SPGCPIKHMZRHOE-UHFFFAOYSA-N 1 2 482.544 3.974 50 0 JHAALO O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000003306135 194274887 /nfs/dbraw/zinc/27/48/87/194274887.db2.gz IUXWGDLQTIWFFR-UHFFFAOYSA-N 1 2 474.945 3.637 50 0 JHAALO CC[C@@H](c1nnc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)n1Cc1ccccc1)[NH+](C)C ZINC000003548455 194336875 /nfs/dbraw/zinc/33/68/75/194336875.db2.gz QYXRZSCTGZNJPW-PXNSSMCTSA-N 1 2 481.622 3.865 50 0 JHAALO COc1cc(NC(=O)[C@@H](C)Sc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)cc(OC)c1 ZINC000009873935 195007568 /nfs/dbraw/zinc/00/75/68/195007568.db2.gz ZYWGTNQSGCVQLV-QGZVFWFLSA-N 1 2 467.595 4.000 50 0 JHAALO COc1cc(NC(=O)[C@H](C)Sc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)cc(OC)c1 ZINC000009873929 195007636 /nfs/dbraw/zinc/00/76/36/195007636.db2.gz ZYWGTNQSGCVQLV-KRWDZBQOSA-N 1 2 467.595 4.000 50 0 JHAALO C[C@@H]1C[N@H+](C(C)(C)CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)C[C@H](C)O1 ZINC000012595813 195043472 /nfs/dbraw/zinc/04/34/72/195043472.db2.gz YHKULGYWUXTGMI-BETUJISGSA-N 1 2 459.900 3.599 50 0 JHAALO C[C@@H]1C[N@@H+](C(C)(C)CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)C[C@H](C)O1 ZINC000012595813 195043474 /nfs/dbraw/zinc/04/34/74/195043474.db2.gz YHKULGYWUXTGMI-BETUJISGSA-N 1 2 459.900 3.599 50 0 JHAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3ccc(-n4c(C)nc5ccccc5c4=O)cc3)CC2)c1 ZINC000012679343 195083555 /nfs/dbraw/zinc/08/35/55/195083555.db2.gz KFAAHYYPLCNLQR-UHFFFAOYSA-N 1 2 498.583 3.669 50 0 JHAALO C[C@H](Cc1cccs1)N(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000012688141 195086790 /nfs/dbraw/zinc/08/67/90/195086790.db2.gz HBSOQWGROQSWGE-OAQYLSRUSA-N 1 2 497.686 3.958 50 0 JHAALO CC(=O)N1CCC(N(CC[NH+]2CCOCC2)C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1 ZINC000020729961 195209524 /nfs/dbraw/zinc/20/95/24/195209524.db2.gz AYCVCEZXXOERKB-UHFFFAOYSA-N 1 2 482.650 3.821 50 0 JHAALO O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020902283 195241638 /nfs/dbraw/zinc/24/16/38/195241638.db2.gz CYTSCVCHOUKSTQ-UHFFFAOYSA-N 1 2 481.556 3.680 50 0 JHAALO CCOC(=O)C[C@@H]1c2cc(OCC)c(OCC)cc2CC[N@H+]1CC(=O)Nc1ccc(NC(C)=O)cc1 ZINC000020932587 195251757 /nfs/dbraw/zinc/25/17/57/195251757.db2.gz QVHLIWIWVHIBIO-HSZRJFAPSA-N 1 2 497.592 3.934 50 0 JHAALO CCOC(=O)C[C@@H]1c2cc(OCC)c(OCC)cc2CC[N@@H+]1CC(=O)Nc1ccc(NC(C)=O)cc1 ZINC000020932587 195251760 /nfs/dbraw/zinc/25/17/60/195251760.db2.gz QVHLIWIWVHIBIO-HSZRJFAPSA-N 1 2 497.592 3.934 50 0 JHAALO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000058136493 195366060 /nfs/dbraw/zinc/36/60/60/195366060.db2.gz OIXQSRIXIOKIMG-DEOSSOPVSA-N 1 2 477.996 3.662 50 0 JHAALO O=C(CC[NH+]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1 ZINC000059263715 195396386 /nfs/dbraw/zinc/39/63/86/195396386.db2.gz JMSUDQYHPSNBSN-UHFFFAOYSA-N 1 2 478.332 3.955 50 0 in-vitro JHAALO CC(=O)N[C@H](CC(C)C)C(=O)N1CC[NH+](Cc2cccc(-c3noc(C4CCCC4)n3)c2)CC1 ZINC000022657417 519696988 /nfs/dbraw/zinc/69/69/88/519696988.db2.gz LMABRIHLAZPOSG-HSZRJFAPSA-N 1 2 467.614 3.589 50 0 JHAALO CC(=O)N[C@H](CC(C)C)C(=O)N1CC[NH+](Cc2ccc(-c3noc(C4CCCC4)n3)cc2)CC1 ZINC000022653917 519697068 /nfs/dbraw/zinc/69/70/68/519697068.db2.gz DDYMMVGARHMGLB-HSZRJFAPSA-N 1 2 467.614 3.589 50 0 JHAALO CCCCN1C(=O)c2ccccc2[C@H](C(=O)NCC[NH+]2CCOCC2)[C@@H]1c1cccc(Cl)c1 ZINC000034927651 520568034 /nfs/dbraw/zinc/56/80/34/520568034.db2.gz QPJOVTIPTGHNGV-ZEQRLZLVSA-N 1 2 470.013 3.869 50 0 JHAALO CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CC[NH+](Cc3cccs3)CC2)c1=O ZINC000014974240 520688767 /nfs/dbraw/zinc/68/87/67/520688767.db2.gz DZMUOOBDUBQYKD-UHFFFAOYSA-N 1 2 484.666 3.903 50 0 JHAALO CC1CCN(c2ccc(-c3noc(C(=O)NCC[NH+]4CCN(c5ccccc5F)CC4)n3)cc2)CC1 ZINC000033129068 521039244 /nfs/dbraw/zinc/03/92/44/521039244.db2.gz WMAJOEDWAKIGMM-UHFFFAOYSA-N 1 2 492.599 3.664 50 0 JHAALO CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000016750785 521248994 /nfs/dbraw/zinc/24/89/94/521248994.db2.gz MVMQOJYZGRZEIG-XMMPIXPASA-N 1 2 496.535 3.607 50 0 JHAALO COc1cc(OC)cc([C@H](NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2[nH+]ccn2C)c1 ZINC000022470116 522881166 /nfs/dbraw/zinc/88/11/66/522881166.db2.gz DYHVEEAMGQTQOF-QHCPKHFHSA-N 1 2 496.995 3.849 50 0 JHAALO CCn1c(C)cc(O)c([C@@H](c2ccc(OC)c(OC)c2)[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000022697331 523139246 /nfs/dbraw/zinc/13/92/46/523139246.db2.gz GRFFZKIIQKKQDE-AREMUKBSSA-N 1 2 481.568 3.950 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)c3sc4cc(F)ccc4c3Cl)c2)CC1 ZINC000048288615 523916263 /nfs/dbraw/zinc/91/62/63/523916263.db2.gz BQNADEMSVYJOLO-UHFFFAOYSA-N 1 2 467.975 3.882 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)NCc3ccc(COCC(F)(F)F)cc3)CC2)cc1F ZINC000022431640 524031251 /nfs/dbraw/zinc/03/12/51/524031251.db2.gz BWSXIDWEPCFQLK-UHFFFAOYSA-N 1 2 469.479 3.941 50 0 JHAALO COc1ccc(CNC(=O)[C@H]2CCCN(c3[nH]c4ccc(Br)cc4[nH+]3)C2)c(OC)c1 ZINC000033071338 524064492 /nfs/dbraw/zinc/06/44/92/524064492.db2.gz UGHUOXVEIDYPRB-HNNXBMFYSA-N 1 2 473.371 3.875 50 0 JHAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022927298 524260815 /nfs/dbraw/zinc/26/08/15/524260815.db2.gz HWYVBKPGFSJFKO-HDFUYHJRSA-N 1 2 496.677 3.519 50 0 JHAALO C[C@H]1CCc2c(sc3nc(SCC(=O)NCc4ccccc4C[NH+]4CCOCC4)nc(N)c32)C1 ZINC000012521821 524438186 /nfs/dbraw/zinc/43/81/86/524438186.db2.gz IZJVXWRZNXTAPW-INIZCTEOSA-N 1 2 497.690 3.639 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)N3CCCc4ccccc43)[nH]c(=O)c2C1 ZINC000067291250 524455785 /nfs/dbraw/zinc/45/57/85/524455785.db2.gz VEPWLZGOUUGCTG-UHFFFAOYSA-N 1 2 476.602 3.821 50 0 JHAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)N3CCCc4ccccc43)[nH]c(=O)c2C1 ZINC000067291250 524455795 /nfs/dbraw/zinc/45/57/95/524455795.db2.gz VEPWLZGOUUGCTG-UHFFFAOYSA-N 1 2 476.602 3.821 50 0 JHAALO COc1ccc(NC(=O)N2CC[NH+]([C@@H](C(=O)NCc3cccc(F)c3)C3CCCC3)CC2)cc1 ZINC000036310564 524548936 /nfs/dbraw/zinc/54/89/36/524548936.db2.gz VNYUBOOOBSDNIY-XMMPIXPASA-N 1 2 468.573 3.859 50 0 JHAALO COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c2)cc1 ZINC000033028297 524694708 /nfs/dbraw/zinc/69/47/08/524694708.db2.gz DJRRESYYDDZAML-RMKNXTFCSA-N 1 2 491.613 3.967 50 0 JHAALO COc1ccc(OC)c(C[NH+]2CCN(Cn3nc(C)n(-c4cccc(C)c4)c3=S)CC2)c1 ZINC000022779814 524826531 /nfs/dbraw/zinc/82/65/31/524826531.db2.gz IQTQSOXNQLVFPA-UHFFFAOYSA-N 1 2 453.612 3.813 50 0 JHAALO Cc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)nc21 ZINC000022997335 524999449 /nfs/dbraw/zinc/99/94/49/524999449.db2.gz BJZMEFXKDAKMFZ-HXUWFJFHSA-N 1 2 453.564 3.500 50 0 JHAALO COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)c(OC)c1 ZINC000022767511 525064045 /nfs/dbraw/zinc/06/40/45/525064045.db2.gz YZVJASOIKGGTRQ-OAQYLSRUSA-N 1 2 458.605 3.843 50 0 JHAALO COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)c(OC)c1 ZINC000022767511 525064053 /nfs/dbraw/zinc/06/40/53/525064053.db2.gz YZVJASOIKGGTRQ-OAQYLSRUSA-N 1 2 458.605 3.843 50 0 JHAALO CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000016637187 525590896 /nfs/dbraw/zinc/59/08/96/525590896.db2.gz HUTPBNVZNOZLTD-SFHVURJKSA-N 1 2 467.422 3.589 50 0 JHAALO Cc1ccc2c(C[NH+]3CCN(CC(=O)Nc4ccc(Br)cc4F)CC3)cc(=O)oc2c1 ZINC000020407845 526130705 /nfs/dbraw/zinc/13/07/05/526130705.db2.gz MJPWADALKZQDHG-UHFFFAOYSA-N 1 2 488.357 3.759 50 0 JHAALO Cc1ccc2c(c1)C[N@@H+](CC(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1)C[C@H](c1ccsc1)O2 ZINC000014882683 526163643 /nfs/dbraw/zinc/16/36/43/526163643.db2.gz ZJXRXLCOWWLACU-UKILVPOCSA-N 1 2 490.629 3.695 50 0 JHAALO Cc1ccc2c(c1)C[N@H+](CC(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1)C[C@H](c1ccsc1)O2 ZINC000014882683 526163653 /nfs/dbraw/zinc/16/36/53/526163653.db2.gz ZJXRXLCOWWLACU-UKILVPOCSA-N 1 2 490.629 3.695 50 0 JHAALO O=C(NCCc1c[nH+]c[nH]1)c1ccc(CN2c3cc(-c4ccc(Cl)cc4)nn3CCC2=O)cc1 ZINC000035477582 526396287 /nfs/dbraw/zinc/39/62/87/526396287.db2.gz LHGVNBWGTLHMPT-UHFFFAOYSA-N 1 2 474.952 3.836 50 0 JHAALO O=C(NCCc1c[nH]c[nH+]1)c1ccc(CN2c3cc(-c4ccc(Cl)cc4)nn3CCC2=O)cc1 ZINC000035477582 526396289 /nfs/dbraw/zinc/39/62/89/526396289.db2.gz LHGVNBWGTLHMPT-UHFFFAOYSA-N 1 2 474.952 3.836 50 0 JHAALO O=C(NCc1ccc(F)c(Cn2cc[nH+]c2)c1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O ZINC000040139020 526668868 /nfs/dbraw/zinc/66/88/68/526668868.db2.gz MOZVZXNRYQFBRM-UHFFFAOYSA-N 1 2 468.488 3.797 50 0 JHAALO O=C(c1ccc2nnc(-c3ccc(Cl)cc3)n2c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000033261888 526740397 /nfs/dbraw/zinc/74/03/97/526740397.db2.gz ZKVRYCVZNHGUNC-UHFFFAOYSA-N 1 2 475.936 3.736 50 0 JHAALO O=C(c1csc2c1CCCC2)N1CCC2(C[C@@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000012329748 526907830 /nfs/dbraw/zinc/90/78/30/526907830.db2.gz HGZHDSKUAXUSKE-OAQYLSRUSA-N 1 2 464.635 3.613 50 0 JHAALO Clc1ccc(-c2noc(-c3ccc(N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)nn3)n2)cc1 ZINC000035479214 526935680 /nfs/dbraw/zinc/93/56/80/526935680.db2.gz OJEVOAKNOWILLA-UHFFFAOYSA-N 1 2 476.924 3.898 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc3c(c1)OCO3)CC2)Nc1cccc(Cl)c1 ZINC000021810234 527056730 /nfs/dbraw/zinc/05/67/30/527056730.db2.gz QNHFTJZJOKLBNY-UHFFFAOYSA-N 1 2 484.965 3.853 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc3c(c1)OCO3)CC2)Nc1cccc(Cl)c1 ZINC000021810234 527056734 /nfs/dbraw/zinc/05/67/34/527056734.db2.gz QNHFTJZJOKLBNY-UHFFFAOYSA-N 1 2 484.965 3.853 50 0 JHAALO O=c1nc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[nH]c2scc(-c3ccccc3)c21 ZINC000021847678 527438320 /nfs/dbraw/zinc/43/83/20/527438320.db2.gz FZEIQIAWJZFJFT-UHFFFAOYSA-N 1 2 460.559 3.698 50 0 JHAALO Cn1nc(C(=O)N(CCC[NH+]2CCOCC2)Cc2ccco2)c2c1-c1ccccc1SC2 ZINC000020485266 527540680 /nfs/dbraw/zinc/54/06/80/527540680.db2.gz LMLKWHHMDSJPDE-UHFFFAOYSA-N 1 2 452.580 3.651 50 0 JHAALO O=C(Nc1c(C(=O)N2CCN(c3cccc[nH+]3)CC2)cnn1-c1ccccc1Cl)c1ccco1 ZINC000008396914 554571996 /nfs/dbraw/zinc/57/19/96/554571996.db2.gz VBHWTVMRPBRDGZ-UHFFFAOYSA-N 1 2 476.924 3.728 50 0 JHAALO Cc1cc(Br)ccc1NC(=O)C[N@@H+](C)[C@H](C)C(=O)N(C)Cc1cccc(F)c1 ZINC000008749916 554652013 /nfs/dbraw/zinc/65/20/13/554652013.db2.gz CIFLTJRAZJINIU-OAHLLOKOSA-N 1 2 450.352 3.814 50 0 JHAALO Cc1cc(Br)ccc1NC(=O)C[N@H+](C)[C@H](C)C(=O)N(C)Cc1cccc(F)c1 ZINC000008749916 554652014 /nfs/dbraw/zinc/65/20/14/554652014.db2.gz CIFLTJRAZJINIU-OAHLLOKOSA-N 1 2 450.352 3.814 50 0 JHAALO O=C(Nc1ccccc1O)C1CC[NH+](Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)CC1 ZINC000008755507 554657430 /nfs/dbraw/zinc/65/74/30/554657430.db2.gz VGQFHNNWPGLQEY-UHFFFAOYSA-N 1 2 450.520 3.801 50 0 JHAALO Cc1cc(C)c2[nH+]c(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cc(C)c2c1 ZINC000008824558 554711660 /nfs/dbraw/zinc/71/16/60/554711660.db2.gz XJDCVFWADMHAOD-UHFFFAOYSA-N 1 2 467.591 3.832 50 0 JHAALO Cc1cc(N2CCN(C(=O)CCc3c(C)c4ccc(O)cc4oc3=O)CC2)[nH+]c2ccccc12 ZINC000009051260 554872182 /nfs/dbraw/zinc/87/21/82/554872182.db2.gz ISVWARPCRLXJSA-UHFFFAOYSA-N 1 2 457.530 3.945 50 0 JHAALO C[C@@H](Sc1[nH+]cnc2c1cnn2-c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 ZINC000009217275 554985840 /nfs/dbraw/zinc/98/58/40/554985840.db2.gz WYPROVBYPPMMSF-GFCCVEGCSA-N 1 2 464.576 3.584 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccccc2OC)cn3C2CC2)CC1 ZINC000009421007 555187082 /nfs/dbraw/zinc/18/70/82/555187082.db2.gz XBYJWXJIHQYWFX-UHFFFAOYSA-N 1 2 464.541 3.878 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cc(C)ccc2O)cn3C2CC2)CC1 ZINC000009422891 555187951 /nfs/dbraw/zinc/18/79/51/555187951.db2.gz ZEDUMEIEBXDYLS-UHFFFAOYSA-N 1 2 464.541 3.884 50 0 JHAALO C[C@@H](c1nnc(S[C@H](C(=O)N2CCOCC2)c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009465226 555239105 /nfs/dbraw/zinc/23/91/05/555239105.db2.gz UQRBIUPYPHMQRP-UWJYYQICSA-N 1 2 469.586 3.721 50 0 JHAALO CC[C@@H](C)NC(=O)NC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(OC)cc1 ZINC000009469210 555250664 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JHAALO C[C@@H](c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009833423 555536065 /nfs/dbraw/zinc/53/60/65/555536065.db2.gz ZUIYTAZIAXAPBY-HNNXBMFYSA-N 1 2 495.584 3.854 50 0 JHAALO CCOc1ccc(NC(=S)N2CC[NH+](CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000019938291 555556176 /nfs/dbraw/zinc/55/61/76/555556176.db2.gz BQTQATUMRFBNDL-UHFFFAOYSA-N 1 2 488.613 3.849 50 0 JHAALO CCOC(=O)c1c2c(sc1NC(=O)CN1CC[NH+](Cc3ccccc3F)CC1)COC(C)(C)C2 ZINC000019950223 555566941 /nfs/dbraw/zinc/56/69/41/555566941.db2.gz WGMOBCTXNUIWAT-UHFFFAOYSA-N 1 2 489.613 3.672 50 0 JHAALO CCCn1nnnc1Cn1c(C[NH+]2CCC(C)CC2)nc2scc(-c3cccs3)c2c1=O ZINC000010028423 555600136 /nfs/dbraw/zinc/60/01/36/555600136.db2.gz MXVZXZQOXJVATB-UHFFFAOYSA-N 1 2 469.640 3.863 50 0 JHAALO Cc1ccc(OCC[NH+]2CCN(C(=O)CSc3nc4ccccc4nc3N3CCCC3)CC2)cc1 ZINC000020069352 555626224 /nfs/dbraw/zinc/62/62/24/555626224.db2.gz NFCVFNNQWNAWOP-UHFFFAOYSA-N 1 2 491.661 3.854 50 0 JHAALO 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COc1ccc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)c(Cl)c1OC ZINC000020598674 555840515 /nfs/dbraw/zinc/84/05/15/555840515.db2.gz VSBJGIAEADKKMF-GOSISDBHSA-N 1 2 498.027 3.817 50 0 JHAALO COc1ccc(C[N@@H+]2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)c(Cl)c1OC ZINC000020598674 555840519 /nfs/dbraw/zinc/84/05/19/555840519.db2.gz VSBJGIAEADKKMF-GOSISDBHSA-N 1 2 498.027 3.817 50 0 JHAALO COc1cc(CN(Cc2ccncc2)C(=O)c2cccs2)cc(OC)c1OCC[NH+]1CCOCC1 ZINC000020598994 555840635 /nfs/dbraw/zinc/84/06/35/555840635.db2.gz HCQLHADGPBFMHP-UHFFFAOYSA-N 1 2 497.617 3.714 50 0 JHAALO O=C1c2cccc(N3CC[NH+](C/C(Cl)=C/c4ccccc4)CC3)c2C(=O)N1C[C@H]1CCCO1 ZINC000020599125 555840989 /nfs/dbraw/zinc/84/09/89/555840989.db2.gz VYDVXFIOMWQYHP-OYQOIYBLSA-N 1 2 465.981 3.864 50 0 JHAALO COc1ccccc1[C@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)[NH+]1CCN(c2ccccn2)CC1 ZINC000015017761 555858878 /nfs/dbraw/zinc/85/88/78/555858878.db2.gz JYXMDXDJCVFHGL-XNMGPUDCSA-N 1 2 456.546 3.679 50 0 JHAALO 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O=C(CN1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1)N(Cc1ccccc1)Cc1ccccc1 ZINC000022919419 555973401 /nfs/dbraw/zinc/97/34/01/555973401.db2.gz HUPWPDVWORVABY-UHFFFAOYSA-N 1 2 471.601 3.804 50 0 JHAALO O=C(C[NH+]1CCN(Cc2ccc3c(c2)OCCO3)CC1)N(Cc1ccccc1)Cc1ccccc1 ZINC000022919419 555973404 /nfs/dbraw/zinc/97/34/04/555973404.db2.gz HUPWPDVWORVABY-UHFFFAOYSA-N 1 2 471.601 3.804 50 0 JHAALO Cc1ccc(NC(=O)CN2CC[NH+](CCc3nc4sc5c(c4c(N)n3)CC[C@@H](C)C5)CC2)cc1 ZINC000022927109 555978157 /nfs/dbraw/zinc/97/81/57/555978157.db2.gz XVLCXGUWXTVCFA-GOSISDBHSA-N 1 2 478.666 3.506 50 0 JHAALO COc1ccc([C@@H](CNC(=O)CN2CC[NH+](Cc3ccco3)CC2)c2c[nH]c3ccccc32)cc1 ZINC000022931266 555984550 /nfs/dbraw/zinc/98/45/50/555984550.db2.gz FZCFCRNOOIQPDJ-RUZDIDTESA-N 1 2 472.589 3.835 50 0 JHAALO Cc1ccc2c(c1)-c1c(c(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nn1C)CS2 ZINC000015782796 556001043 /nfs/dbraw/zinc/00/10/43/556001043.db2.gz MHNQKQFATGIZEZ-UHFFFAOYSA-N 1 2 462.575 3.688 50 0 JHAALO O=C(NC[C@H](c1cccc2ccccc21)[NH+]1CCOCC1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000023107652 556008551 /nfs/dbraw/zinc/00/85/51/556008551.db2.gz KBOFWWXTTDGKJY-JOCHJYFZSA-N 1 2 455.917 3.761 50 0 JHAALO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3)c2)C1 ZINC000012544658 556020732 /nfs/dbraw/zinc/02/07/32/556020732.db2.gz IZOVMUWKANJDID-PWHSHALESA-N 1 2 466.607 3.606 50 0 JHAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)Cn2c3ccccc3nc2-c2cscn2)cc1 ZINC000012547309 556024075 /nfs/dbraw/zinc/02/40/75/556024075.db2.gz LDBXPJJIQICXEX-NRFANRHFSA-N 1 2 461.591 3.658 50 0 JHAALO C[C@@H](NC(=O)C(=O)NCc1ccccc1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000023181277 556027679 /nfs/dbraw/zinc/02/76/79/556027679.db2.gz DOGQODOQZZWGFG-NTKDMRAZSA-N 1 2 480.609 3.572 50 0 JHAALO O=C(C[N@H+]1CC=C(c2ccc(O)cc2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000012549221 556028608 /nfs/dbraw/zinc/02/86/08/556028608.db2.gz CEPKOUGSEXLAEV-UHFFFAOYSA-N 1 2 461.484 3.975 50 0 JHAALO O=C(C[N@@H+]1CC=C(c2ccc(O)cc2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000012549221 556028610 /nfs/dbraw/zinc/02/86/10/556028610.db2.gz CEPKOUGSEXLAEV-UHFFFAOYSA-N 1 2 461.484 3.975 50 0 JHAALO O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CC[NH+](Cc2ccsc2)CC1 ZINC000023257724 556036744 /nfs/dbraw/zinc/03/67/44/556036744.db2.gz UHVRARYJVWWYGZ-SANMLTNESA-N 1 2 460.603 3.513 50 0 JHAALO C[N@@H+]1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2C1 ZINC000015880098 556051800 /nfs/dbraw/zinc/05/18/00/556051800.db2.gz PZTTVDTVHMUPIU-UHFFFAOYSA-N 1 2 468.604 3.525 50 0 JHAALO C[N@H+]1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2C1 ZINC000015880098 556051802 /nfs/dbraw/zinc/05/18/02/556051802.db2.gz PZTTVDTVHMUPIU-UHFFFAOYSA-N 1 2 468.604 3.525 50 0 JHAALO COc1ccccc1Nc1nnc(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)s1 ZINC000023908877 556100410 /nfs/dbraw/zinc/10/04/10/556100410.db2.gz FCYJPQTTXJESSJ-UHFFFAOYSA-N 1 2 455.609 3.727 50 0 JHAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc32)cc1 ZINC000023967822 556107599 /nfs/dbraw/zinc/10/75/99/556107599.db2.gz WGXDREOZQGFGOH-AREMUKBSSA-N 1 2 482.584 3.557 50 0 JHAALO O=S(=O)(c1cccc(F)c1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccccn32)CC1 ZINC000023983096 556110673 /nfs/dbraw/zinc/11/06/73/556110673.db2.gz GLSOKTMIBUTBOK-UHFFFAOYSA-N 1 2 450.539 3.647 50 0 JHAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)c1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000023983410 556111415 /nfs/dbraw/zinc/11/14/15/556111415.db2.gz UOOOSNNESSHUJR-RUZDIDTESA-N 1 2 453.546 3.738 50 0 JHAALO O=C(COc1ccccc1C(=O)NCc1ccccc1C[NH+]1CCOCC1)Nc1ccccc1F ZINC000024378986 556130343 /nfs/dbraw/zinc/13/03/43/556130343.db2.gz GBDPCGGVWKPPEG-UHFFFAOYSA-N 1 2 477.536 3.605 50 0 JHAALO O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024378988 556130345 /nfs/dbraw/zinc/13/03/45/556130345.db2.gz CVUXNFMVYZDWRT-UHFFFAOYSA-N 1 2 458.971 3.631 50 0 JHAALO Cc1nc(C[NH+]2CCN(c3nc(CN4CCOCC4)nc4sc5c(c43)CC[C@H](C)C5)CC2)cs1 ZINC000024528776 556134974 /nfs/dbraw/zinc/13/49/74/556134974.db2.gz GAAIIYKRQPDKQB-KRWDZBQOSA-N 1 2 498.722 3.735 50 0 JHAALO CCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(CC(C)C)C1=O ZINC000016570968 556143490 /nfs/dbraw/zinc/14/34/90/556143490.db2.gz GTOOSOAYMDXQSU-UHFFFAOYSA-O 1 2 465.961 3.783 50 0 JHAALO CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2ccc(C)c(C)c2)C(=O)N(C(C)C)C1=O ZINC000016571249 556143940 /nfs/dbraw/zinc/14/39/40/556143940.db2.gz CCXWIQRAFSWNNI-UHFFFAOYSA-O 1 2 463.533 3.719 50 0 JHAALO COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@@H+]1CCc2sccc2[C@H]1C1CC1 ZINC000025061860 556177339 /nfs/dbraw/zinc/17/73/39/556177339.db2.gz YZANEQXDPXIGQI-XMMPIXPASA-N 1 2 489.663 3.879 50 0 JHAALO COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@H+]1CCc2sccc2[C@H]1C1CC1 ZINC000025061860 556177343 /nfs/dbraw/zinc/17/73/43/556177343.db2.gz YZANEQXDPXIGQI-XMMPIXPASA-N 1 2 489.663 3.879 50 0 JHAALO CCOc1ccc(C(=O)N[C@H](C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)C(C)C)cc1 ZINC000013040773 556244453 /nfs/dbraw/zinc/24/44/53/556244453.db2.gz GUTHTGZDNRXUHV-QHCPKHFHSA-N 1 2 458.002 3.838 50 0 JHAALO C[C@H](c1nnc(SCC(=O)N[C@@H]2CCOc3ccccc32)n1-c1ccc(F)cc1)[NH+](C)C ZINC000027441768 556278387 /nfs/dbraw/zinc/27/83/87/556278387.db2.gz CKPKXXLRZATXBS-DNVCBOLYSA-N 1 2 455.559 3.761 50 0 JHAALO O=C1C[C@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(Br)cc1 ZINC000018121796 556290766 /nfs/dbraw/zinc/29/07/66/556290766.db2.gz HURDNDSRKJGWTE-SFHVURJKSA-N 1 2 482.300 3.922 50 0 JHAALO COc1ccccc1N1CCN(C(=S)Nc2ccc3[nH+]c(N4CCOCC4)cc(C)c3c2)CC1 ZINC000018178258 556298817 /nfs/dbraw/zinc/29/88/17/556298817.db2.gz RJACVGXYIILRPA-UHFFFAOYSA-N 1 2 477.634 3.907 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H]3CCSc4ccccc43)c2)CC1 ZINC000013110011 556310733 /nfs/dbraw/zinc/31/07/33/556310733.db2.gz BKRCKFSAPUHMIO-HXUWFJFHSA-N 1 2 480.055 3.633 50 0 JHAALO COc1ccc(-c2nc(C(=O)NCc3ccccc3C[NH+]3CCOCC3)cs2)cc1OC ZINC000018214196 556311644 /nfs/dbraw/zinc/31/16/44/556311644.db2.gz JRJNKDRYCBGNAY-UHFFFAOYSA-N 1 2 453.564 3.590 50 0 JHAALO C[C@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)[NH+]1CCN(c2ncccn2)CC1 ZINC000013113340 556317588 /nfs/dbraw/zinc/31/75/88/556317588.db2.gz OHFPWIWOKGVVEB-GOSISDBHSA-N 1 2 458.591 3.826 50 0 JHAALO O=C(c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019286315 556337663 /nfs/dbraw/zinc/33/76/63/556337663.db2.gz FANKDNLKQLGNPO-UHFFFAOYSA-N 1 2 472.496 3.830 50 0 JHAALO COc1ccc(NC(=O)c2ccc(C[NH+]3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc2)cc1 ZINC000013121471 556337815 /nfs/dbraw/zinc/33/78/15/556337815.db2.gz UUGRPRGOSHZFCJ-UHFFFAOYSA-N 1 2 479.602 3.595 50 0 JHAALO Cc1ccccc1Nc1nc(N)nc(CN2CC[NH+]([C@H](C)c3nc4ccccc4s3)CC2)n1 ZINC000032759560 556487787 /nfs/dbraw/zinc/48/77/87/556487787.db2.gz KZDKCTSBGGCNTF-QGZVFWFLSA-N 1 2 460.611 3.994 50 0 JHAALO O=C(c1cccnc1N1CCOCC1)N1CC[NH+](Cc2ccc(-c3cccc(F)c3)s2)CC1 ZINC000032809517 556499309 /nfs/dbraw/zinc/49/93/09/556499309.db2.gz GIPSDVFXOTYBHF-UHFFFAOYSA-N 1 2 466.582 3.744 50 0 JHAALO Cc1cccc(C[NH+]2CCN(C(=O)c3csc(S(=O)(=O)N4CCc5ccccc5C4)c3)CC2)c1 ZINC000032865808 556516052 /nfs/dbraw/zinc/51/60/52/556516052.db2.gz BRXMJUKBXYOAGS-UHFFFAOYSA-N 1 2 495.670 3.762 50 0 JHAALO O=C(NCc1cc[nH+]c(N2CCCC2)c1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 ZINC000032905532 556530842 /nfs/dbraw/zinc/53/08/42/556530842.db2.gz MOORTVMBNZJOKE-UHFFFAOYSA-N 1 2 497.448 3.706 50 0 JHAALO CCOc1ccc(NC(=O)COc2coc(C[NH+]3CCN(c4ccc(F)cc4)CC3)cc2=O)cc1 ZINC000056949814 569593087 /nfs/dbraw/zinc/59/30/87/569593087.db2.gz KMEWHHZZPKTBKC-UHFFFAOYSA-N 1 2 481.524 3.517 50 0 JHAALO Cn1c2nc(C[NH+](Cc3ccccc3)Cc3ccccc3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000057010889 569593745 /nfs/dbraw/zinc/59/37/45/569593745.db2.gz PAIQBHQJVAXNDU-UHFFFAOYSA-N 1 2 497.574 3.824 50 0 JHAALO COc1ccc2[nH]c3c(c2c1)CN(C(=O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1)CC3 ZINC000057061282 569594298 /nfs/dbraw/zinc/59/42/98/569594298.db2.gz UXXXRMIABITIAQ-UHFFFAOYSA-N 1 2 452.986 3.845 50 0 JHAALO O=C(COc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O)Nc1cccc(Cl)c1 ZINC000057179472 569594608 /nfs/dbraw/zinc/59/46/08/569594608.db2.gz QAJDAFQQLMYPLB-UHFFFAOYSA-N 1 2 453.926 3.633 50 0 JHAALO Cc1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)cc1S(=O)(=O)N(C)C ZINC000008724023 569599593 /nfs/dbraw/zinc/59/95/93/569599593.db2.gz CZYZOSITQGEYQU-DEOSSOPVSA-N 1 2 469.632 3.893 50 0 JHAALO Cc1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)cc1S(=O)(=O)N(C)C ZINC000008724023 569599594 /nfs/dbraw/zinc/59/95/94/569599594.db2.gz CZYZOSITQGEYQU-DEOSSOPVSA-N 1 2 469.632 3.893 50 0 JHAALO C[C@@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000008725535 569600259 /nfs/dbraw/zinc/60/02/59/569600259.db2.gz MQMQKUMFURWQGG-QGZVFWFLSA-N 1 2 458.609 3.528 50 0 JHAALO CCNC(=O)NC(=O)[C@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)c1ccccc1 ZINC000008727609 569601097 /nfs/dbraw/zinc/60/10/97/569601097.db2.gz YIGAJTNEYDGOIN-OAQYLSRUSA-N 1 2 464.595 3.542 50 0 JHAALO Cc1ccc2[nH]c(=O)c3cc(C(=O)NCC[NH+]4CCN(c5ccccc5F)CC4)sc3c2c1 ZINC000058062430 569601965 /nfs/dbraw/zinc/60/19/65/569601965.db2.gz ROGCKNVEHCPDGI-UHFFFAOYSA-N 1 2 464.566 3.742 50 0 JHAALO Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C[N@@H+]1CCCC[C@H]1CNC(=O)OC(C)(C)C ZINC000060269264 569608667 /nfs/dbraw/zinc/60/86/67/569608667.db2.gz FWXGEQLTCXXIRQ-QFIPXVFZSA-N 1 2 469.630 3.544 50 0 JHAALO Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C[N@H+]1CCCC[C@H]1CNC(=O)OC(C)(C)C ZINC000060269264 569608668 /nfs/dbraw/zinc/60/86/68/569608668.db2.gz FWXGEQLTCXXIRQ-QFIPXVFZSA-N 1 2 469.630 3.544 50 0 JHAALO Cc1cccc(-c2nc3sc(N4CC[NH+](CC(=O)N5CCCC5)CC4)nn3c2NC2CCCC2)c1 ZINC000064451968 569617692 /nfs/dbraw/zinc/61/76/92/569617692.db2.gz DOWCHVGVVIPCHO-UHFFFAOYSA-N 1 2 493.681 3.865 50 0 JHAALO Cc1ccccc1CN(C(=O)c1cccs1)c1ccc(CC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000034675461 569641072 /nfs/dbraw/zinc/64/10/72/569641072.db2.gz HWASATCFSFGZKJ-UHFFFAOYSA-N 1 2 477.630 3.894 50 0 JHAALO COc1cc(Cn2c(C(=O)N3CC[NH+](C)CC3)cc3scc(Br)c32)cc(OC)c1 ZINC000034678485 569642518 /nfs/dbraw/zinc/64/25/18/569642518.db2.gz CLRAYEMEVTXJHF-UHFFFAOYSA-N 1 2 478.412 3.918 50 0 JHAALO CC(C)COc1ccc(-c2nnc(CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]2)cc1 ZINC000034763930 569658267 /nfs/dbraw/zinc/65/82/67/569658267.db2.gz CXQZALYCRATDBQ-UHFFFAOYSA-N 1 2 475.593 3.556 50 0 JHAALO O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1)N1CCN(c2ccccc2F)CC1 ZINC000065245286 569669835 /nfs/dbraw/zinc/66/98/35/569669835.db2.gz DLCVPXZSPGSXEA-IBGZPJMESA-N 1 2 452.578 3.535 50 0 JHAALO O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1)N1CCN(c2ccccc2F)CC1 ZINC000065245286 569669836 /nfs/dbraw/zinc/66/98/36/569669836.db2.gz DLCVPXZSPGSXEA-IBGZPJMESA-N 1 2 452.578 3.535 50 0 JHAALO CC(C)(C)OC(=O)N1CCC(NC(=O)CC[C@H]2CCCN(c3cc(NC4CC4)[nH+]cn3)C2)CC1 ZINC000065245233 569669937 /nfs/dbraw/zinc/66/99/37/569669937.db2.gz GPDLFGZBMFOKDB-GOSISDBHSA-N 1 2 472.634 3.563 50 0 JHAALO CC(C)(C)OC(=O)N1CCC(NC(=O)CC[C@H]2CCCN(c3cc(NC4CC4)nc[nH+]3)C2)CC1 ZINC000065245233 569669939 /nfs/dbraw/zinc/66/99/39/569669939.db2.gz GPDLFGZBMFOKDB-GOSISDBHSA-N 1 2 472.634 3.563 50 0 JHAALO CC[N@H+](CCCNC(=O)[C@@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1)c1ccccc1 ZINC000065314181 569672278 /nfs/dbraw/zinc/67/22/78/569672278.db2.gz IJTIMJBBACZITJ-XMMPIXPASA-N 1 2 473.621 3.541 50 0 JHAALO CC[N@@H+](CCCNC(=O)[C@@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1)c1ccccc1 ZINC000065314181 569672280 /nfs/dbraw/zinc/67/22/80/569672280.db2.gz IJTIMJBBACZITJ-XMMPIXPASA-N 1 2 473.621 3.541 50 0 JHAALO CCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCC[NH+]2CCOCC2)[C@@H]1c1cccc(Cl)c1 ZINC000034927649 569673101 /nfs/dbraw/zinc/67/31/01/569673101.db2.gz QPJOVTIPTGHNGV-RPWUZVMVSA-N 1 2 470.013 3.869 50 0 JHAALO Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)[nH+]c(C)n2)n1 ZINC000065362092 569675235 /nfs/dbraw/zinc/67/52/35/569675235.db2.gz IZXMWJYHJWNVGW-UHFFFAOYSA-N 1 2 459.476 3.960 50 0 JHAALO Cc1cc2nc(SCC(=O)N3CC[NH+](Cc4ccccc4)CC3)n(CCC(C)C)c(=O)c2[nH]1 ZINC000067238189 569681683 /nfs/dbraw/zinc/68/16/83/569681683.db2.gz AHHARXGPIMEPKX-UHFFFAOYSA-N 1 2 467.639 3.516 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(C)cc3)CC2)=NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067287073 569684352 /nfs/dbraw/zinc/68/43/52/569684352.db2.gz LGBNIPAMPQGLJP-DEOSSOPVSA-N 1 2 480.634 3.710 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)N(C)c3ccccc3)[nH]c(=O)c2C1 ZINC000067291326 569685450 /nfs/dbraw/zinc/68/54/50/569685450.db2.gz PVLJELCELBOSKL-UHFFFAOYSA-N 1 2 450.564 3.504 50 0 JHAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)N(C)c3ccccc3)[nH]c(=O)c2C1 ZINC000067291326 569685451 /nfs/dbraw/zinc/68/54/51/569685451.db2.gz PVLJELCELBOSKL-UHFFFAOYSA-N 1 2 450.564 3.504 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2)N[C@H]1CCc2ccccc21 ZINC000067291672 569685787 /nfs/dbraw/zinc/68/57/87/569685787.db2.gz JDCAGYCIOFWAOU-NRFANRHFSA-N 1 2 464.566 3.775 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2)N[C@H]1CCc2ccccc21 ZINC000067291672 569685789 /nfs/dbraw/zinc/68/57/89/569685789.db2.gz JDCAGYCIOFWAOU-NRFANRHFSA-N 1 2 464.566 3.775 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccccc1OCC ZINC000067689727 569690111 /nfs/dbraw/zinc/69/01/11/569690111.db2.gz XYFIPUSCMPQXEI-SANMLTNESA-N 1 2 492.620 3.695 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)Nc3ccccc3Oc3ccccc3)nc2)CC1 ZINC000035414045 569691987 /nfs/dbraw/zinc/69/19/87/569691987.db2.gz YHDSUMMBOWHABC-UHFFFAOYSA-N 1 2 498.630 3.541 50 0 JHAALO CCN(C(=O)C[NH+]1CCC(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1)c1nc2ccccc2s1 ZINC000070017396 569694883 /nfs/dbraw/zinc/69/48/83/569694883.db2.gz XOHKYOLMHVCHEF-UHFFFAOYSA-N 1 2 478.574 3.575 50 0 JHAALO Cc1ccc(C2=NN(C(=O)C[N@@H+](C)[C@@H](C)c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccco3)C2)cc1 ZINC000035741577 569709447 /nfs/dbraw/zinc/70/94/47/569709447.db2.gz WICXOTXVBOAAGL-MBSDFSHPSA-N 1 2 480.590 3.606 50 0 JHAALO Cc1ccc(C2=NN(C(=O)C[N@H+](C)[C@@H](C)c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccco3)C2)cc1 ZINC000035741577 569709448 /nfs/dbraw/zinc/70/94/48/569709448.db2.gz WICXOTXVBOAAGL-MBSDFSHPSA-N 1 2 480.590 3.606 50 0 JHAALO CC(=O)N1CCN(C(=O)CCn2c3cc(C)c(C)cc3[nH+]c2Cc2cccc(Cl)c2)CC1 ZINC000095536456 569725769 /nfs/dbraw/zinc/72/57/69/569725769.db2.gz IIBYEHWZZBDXKQ-UHFFFAOYSA-N 1 2 452.986 3.978 50 0 JHAALO Cc1cc(N2CCOCC2)nc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)[nH+]1 ZINC000095851179 569729135 /nfs/dbraw/zinc/72/91/35/569729135.db2.gz YSYMWTPPOQASSI-UHFFFAOYSA-N 1 2 459.959 3.819 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cc(C)c(Cl)cc3OC)c2)CC1 ZINC000095924691 569729854 /nfs/dbraw/zinc/72/98/54/569729854.db2.gz YKUMCTDXWGWFIB-UHFFFAOYSA-N 1 2 486.421 3.889 50 0 JHAALO CC(C)C[C@H]1[NH2+]C2(CCN(S(=O)(=O)C(C)C)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000096211126 569738212 /nfs/dbraw/zinc/73/82/12/569738212.db2.gz JDNBZBCXJZCBFO-LJQANCHMSA-N 1 2 475.577 3.582 50 0 JHAALO O=C(c1ccc(Cl)cc1)N(CCN1CCOCC1)Cc1[nH+]ccn1Cc1ccc(F)cc1 ZINC000035979551 569741661 /nfs/dbraw/zinc/74/16/61/569741661.db2.gz FMVWAHBGAJWLTG-UHFFFAOYSA-N 1 2 456.949 3.699 50 0 JHAALO 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COc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)Nc3cccc(OC)c3)C3CCCC3)CC2)cc1 ZINC000036311705 569759530 /nfs/dbraw/zinc/75/95/30/569759530.db2.gz YHGSFZIYYMHEJC-XMMPIXPASA-N 1 2 451.567 3.659 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(OC)cc2)CC1 ZINC000036341165 569764399 /nfs/dbraw/zinc/76/43/99/569764399.db2.gz MPZPDRKXUBSPMA-XMMPIXPASA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(F)cc2)CC1 ZINC000036341303 569764539 /nfs/dbraw/zinc/76/45/39/569764539.db2.gz URDJMZCHGNWNSB-DEOSSOPVSA-N 1 2 467.541 3.787 50 0 JHAALO CC(C)c1ccc(-c2nc(NCC[NH+]3CCOCC3)nc3nn(Cc4ccccc4)c(N)c32)cc1 ZINC000037360892 569784017 /nfs/dbraw/zinc/78/40/17/569784017.db2.gz TXQFFDKGFHWBED-UHFFFAOYSA-N 1 2 471.609 3.991 50 0 JHAALO Nc1c2c(nn1-c1cccc(F)c1)nc(NCC[NH+]1CCOCC1)nc2-c1ccc(F)c(Cl)c1 ZINC000037376187 569784379 /nfs/dbraw/zinc/78/43/79/569784379.db2.gz UMUWRQWTCAEOKO-UHFFFAOYSA-N 1 2 485.926 3.740 50 0 JHAALO COc1ccc2c(c1)sc1nc(-c3ccc(C)cc3)c(C[NH+]3CCN(S(C)(=O)=O)CC3)n21 ZINC000037420147 569788591 /nfs/dbraw/zinc/78/85/91/569788591.db2.gz LRIJRZPGFHBUKJ-UHFFFAOYSA-N 1 2 470.620 3.610 50 0 JHAALO O=C(COC(=O)c1ccccc1NC(=O)c1cccs1)N1CC[NH+](Cc2cccs2)CC1 ZINC000040050589 569814965 /nfs/dbraw/zinc/81/49/65/569814965.db2.gz RVEGCUHQYMWZTB-UHFFFAOYSA-N 1 2 469.588 3.563 50 0 JHAALO O=C(C[N@@H+]1CCNC(=O)C[C@@H]1c1ccccc1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 ZINC000040155703 569820743 /nfs/dbraw/zinc/82/07/43/569820743.db2.gz KNXWFLFYKDTWPG-HSZRJFAPSA-N 1 2 460.509 3.580 50 0 JHAALO O=C(C[N@H+]1CCNC(=O)C[C@@H]1c1ccccc1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 ZINC000040155703 569820745 /nfs/dbraw/zinc/82/07/45/569820745.db2.gz KNXWFLFYKDTWPG-HSZRJFAPSA-N 1 2 460.509 3.580 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(C(=O)OC)cc2)cn3C2CC2)CC1 ZINC000051364331 569852281 /nfs/dbraw/zinc/85/22/81/569852281.db2.gz ANLRVMHOCAPZDD-UHFFFAOYSA-N 1 2 492.551 3.656 50 0 JHAALO 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JXMXLFAFDVCLMV-UHFFFAOYSA-N 1 2 460.578 3.911 50 0 JHAALO Cc1cccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)c1 ZINC000021455638 195301732 /nfs/dbraw/zinc/30/17/32/195301732.db2.gz JZLOHMVSCOQXPI-IBGZPJMESA-N 1 2 466.607 3.547 50 0 JHAALO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000058136499 195366041 /nfs/dbraw/zinc/36/60/41/195366041.db2.gz OIXQSRIXIOKIMG-XMMPIXPASA-N 1 2 477.996 3.662 50 0 JHAALO O=S(=O)(c1cccc(-n2c(-c3ccccc3)cn3c4ccccc4[nH+]c32)c1)N1CCOCC1 ZINC000021540797 195314059 /nfs/dbraw/zinc/31/40/59/195314059.db2.gz NEAUNYPJHOZWSS-UHFFFAOYSA-N 1 2 458.543 3.966 50 0 JHAALO O=C(C[C@@H](c1c[nH]c2ccc(Cl)cc21)c1ccc2c(c1)OCCO2)NCC[NH+]1CCOCC1 ZINC000096276275 130013659 /nfs/dbraw/zinc/01/36/59/130013659.db2.gz CGRGALQZYQJQSD-LJQANCHMSA-N 1 2 469.969 3.563 50 0 JHAALO CC(C)Cc1cc(C[NH+]2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1 ZINC000012317506 519431938 /nfs/dbraw/zinc/43/19/38/519431938.db2.gz IPKJFVPSDKJWIS-UHFFFAOYSA-N 1 2 450.543 3.623 50 0 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CCOC(=O)[C@H]1CCC[N@@H+]([C@@H](c2ccc(OCC)c(OC)c2)C2Sc3nc(C)nn3C2=O)C1 ZINC000022626223 521300578 /nfs/dbraw/zinc/30/05/78/521300578.db2.gz YEEAFOJBHJZCJG-LPHOPBHVSA-N 1 2 474.583 3.577 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@H+]([C@@H](c2ccc(OCC)c(OC)c2)C2Sc3nc(C)nn3C2=O)C1 ZINC000022626223 521300586 /nfs/dbraw/zinc/30/05/86/521300586.db2.gz YEEAFOJBHJZCJG-LPHOPBHVSA-N 1 2 474.583 3.577 50 0 JHAALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccc(F)cc3)n2-c2ccc(F)cc2)CC1 ZINC000023482280 521668929 /nfs/dbraw/zinc/66/89/29/521668929.db2.gz CACFMYRIPHKDCE-INIZCTEOSA-N 1 2 457.550 3.857 50 0 JHAALO COC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)Cc1ccco1 ZINC000036309454 522399824 /nfs/dbraw/zinc/39/98/24/522399824.db2.gz QBNRUCQVJVDCQW-RDPSFJRHSA-N 1 2 484.618 3.664 50 0 JHAALO COC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)Cc1ccco1 ZINC000036309454 522399865 /nfs/dbraw/zinc/39/98/65/522399865.db2.gz QBNRUCQVJVDCQW-RDPSFJRHSA-N 1 2 484.618 3.664 50 0 JHAALO COc1cc(OC)cc([C@H](NC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)c2[nH+]ccn2C)c1 ZINC000012506661 522882009 /nfs/dbraw/zinc/88/20/09/522882009.db2.gz AONRTEQLMUEXGS-ZDUIWUOISA-N 1 2 469.925 3.781 50 0 JHAALO COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)NCCCn2cc[nH+]c2)cc1OC ZINC000033677363 523241163 /nfs/dbraw/zinc/24/11/63/523241163.db2.gz ZIMNEVFOWVUJSN-BENRWUELSA-N 1 2 457.534 3.973 50 0 JHAALO CN(c1ccc2sc(C(=O)N3CC[NH+](C)CC3)cc2c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000046058890 523644745 /nfs/dbraw/zinc/64/47/45/523644745.db2.gz YJLKOZIAXUNTQI-UHFFFAOYSA-N 1 2 464.012 3.767 50 0 JHAALO CCc1cc(OCC(=O)N2CCN(c3cccc[nH+]3)CC2)nc2c1c(C)nn2-c1ccc(C)cc1 ZINC000046017046 523840784 /nfs/dbraw/zinc/84/07/84/523840784.db2.gz YYFGCGOSTQWSMM-UHFFFAOYSA-N 1 2 470.577 3.722 50 0 JHAALO COc1ccc(C[NH+]2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)CC2)cc1OC ZINC000022806320 524033267 /nfs/dbraw/zinc/03/32/67/524033267.db2.gz WVGYHSPDPVMGJD-UHFFFAOYSA-N 1 2 476.602 3.987 50 0 JHAALO CCc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000016742246 524041389 /nfs/dbraw/zinc/04/13/89/524041389.db2.gz INAHMFYXVXYCPV-HSZRJFAPSA-N 1 2 450.510 3.762 50 0 JHAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c2c1 ZINC000022752948 524061504 /nfs/dbraw/zinc/06/15/04/524061504.db2.gz NXYZAGNDJPOZJX-UHFFFAOYSA-N 1 2 452.551 3.699 50 0 biogenic,in-vitro JHAALO CCc1ccc2oc(=O)cc(CN3CC[NH+](Cc4ccc(OC)c(OC)c4OC)CC3)c2c1 ZINC000022752948 524061507 /nfs/dbraw/zinc/06/15/07/524061507.db2.gz NXYZAGNDJPOZJX-UHFFFAOYSA-N 1 2 452.551 3.699 50 0 biogenic,in-vitro JHAALO COc1ccc(C[C@@]2(CCC(=O)N[C@@H](CCn3cc[nH+]c3)c3ccccc3)CCC(=O)N2)cc1 ZINC000012246313 524143819 /nfs/dbraw/zinc/14/38/19/524143819.db2.gz UENLQARLROXBIU-RPLLCQBOSA-N 1 2 460.578 3.811 50 0 JHAALO COc1ccc(C[C@@]2(CCC(=O)N[C@H](CCn3cc[nH+]c3)c3ccccc3)CCC(=O)N2)cc1 ZINC000012246315 524144788 /nfs/dbraw/zinc/14/47/88/524144788.db2.gz UENLQARLROXBIU-SHQCIBLASA-N 1 2 460.578 3.811 50 0 JHAALO Cc1cccc(C[NH+]2CCN(C(=O)c3cn(C4CC4)cc(C(=O)NCC4CCCCC4)c3=O)CC2)c1 ZINC000014997722 524399682 /nfs/dbraw/zinc/39/96/82/524399682.db2.gz BUZNTUAGMLNXMK-UHFFFAOYSA-N 1 2 490.648 3.760 50 0 JHAALO COc1ccc(NC(=O)N2CC[NH+]([C@@H](C(=O)NCCc3ccccc3)C3CCCC3)CC2)cc1 ZINC000036310479 524548344 /nfs/dbraw/zinc/54/83/44/524548344.db2.gz UJRIXPZZTZWQFR-RUZDIDTESA-N 1 2 464.610 3.762 50 0 JHAALO Cc1cccc(NC(=O)CN2CC[NH+](CCc3nc4sc5c(c4c(N)n3)CC[C@H](C)C5)CC2)c1C ZINC000022801044 524592996 /nfs/dbraw/zinc/59/29/96/524592996.db2.gz RYQFPVRXKXHVSX-KRWDZBQOSA-N 1 2 492.693 3.814 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@H](c2cccc(F)c2)[NH+](C)C)c1 ZINC000012521374 524644948 /nfs/dbraw/zinc/64/49/48/524644948.db2.gz ZNKPJCLIQCHZOU-JOCHJYFZSA-N 1 2 471.554 3.668 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccccc2OC)[NH+](C)C)cc1 ZINC000015690750 524646135 /nfs/dbraw/zinc/64/61/35/524646135.db2.gz SEBBTNHFAZEYRY-JOCHJYFZSA-N 1 2 483.590 3.537 50 0 JHAALO C[C@@H]1C[NH+](C(C)(C)CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)C[C@@H](C)O1 ZINC000024528234 524890632 /nfs/dbraw/zinc/89/06/32/524890632.db2.gz YHKULGYWUXTGMI-CHWSQXEVSA-N 1 2 459.900 3.599 50 0 JHAALO COc1ccc(OCC(=O)N2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3)CC2)cc1 ZINC000033106727 524929357 /nfs/dbraw/zinc/92/93/57/524929357.db2.gz QRYHZKQZACUAOD-UHFFFAOYSA-N 1 2 456.546 3.821 50 0 JHAALO C[C@H](NC(=O)CN1CC[NH+](CC(=O)N2CCCCCC2)CC1)c1ccc(-c2ccccc2)cc1 ZINC000022788626 524952916 /nfs/dbraw/zinc/95/29/16/524952916.db2.gz TWNDGZZGBVPZAS-QHCPKHFHSA-N 1 2 462.638 3.551 50 0 JHAALO COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000046006604 524989260 /nfs/dbraw/zinc/98/92/60/524989260.db2.gz KLBIPZLVZDFMGM-UHFFFAOYSA-N 1 2 470.577 3.722 50 0 JHAALO Cc1cc(O)c([C@H](c2cccc(F)c2)[NH+]2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccn1 ZINC000022697990 525325096 /nfs/dbraw/zinc/32/50/96/525325096.db2.gz UAYPGSYUSOTNKH-MHZLTWQESA-N 1 2 485.563 3.751 50 0 JHAALO Cc1cc(O)c([C@H](c2ccncc2)[NH+]2CCN(c3ccccc3F)CC2)c(=O)n1Cc1cccnc1 ZINC000022698131 525326175 /nfs/dbraw/zinc/32/61/75/525326175.db2.gz DXTKSVPWTLYHLJ-MHZLTWQESA-N 1 2 485.563 3.751 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](C/C=C\c4ccccc4)CC3)CC2)cc1C ZINC000033531193 525519219 /nfs/dbraw/zinc/51/92/19/525519219.db2.gz DHHBCNQBPBLNBI-TWGQIWQCSA-N 1 2 481.662 3.562 50 0 JHAALO COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccccc3OC)c(N3CCOCC3)[nH+]c2c1 ZINC000012281200 525627715 /nfs/dbraw/zinc/62/77/15/525627715.db2.gz RTRRAYFYWSAGEZ-HSZRJFAPSA-N 1 2 491.588 3.910 50 0 JHAALO Cc1cc2nc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc(S(C)(=O)=O)cc3)sc2cc1C ZINC000022997974 525677005 /nfs/dbraw/zinc/67/70/05/525677005.db2.gz MDFOWAIBRGOECW-UHFFFAOYSA-N 1 2 487.647 3.686 50 0 JHAALO COc1cccc(C[N@H+](Cc2nc(C(=O)N3CCN(C(C)=O)CC3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073554 525926260 /nfs/dbraw/zinc/92/62/60/525926260.db2.gz JOHKVIRSLQKQGH-FQEVSTJZSA-N 1 2 476.577 3.751 50 0 JHAALO COc1cccc(C[N@@H+](Cc2nc(C(=O)N3CCN(C(C)=O)CC3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073554 525926271 /nfs/dbraw/zinc/92/62/71/525926271.db2.gz JOHKVIRSLQKQGH-FQEVSTJZSA-N 1 2 476.577 3.751 50 0 JHAALO C[C@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022810617 526181730 /nfs/dbraw/zinc/18/17/30/526181730.db2.gz OJEMUJSMDRTTLC-JKSUJKDBSA-N 1 2 466.607 3.717 50 0 JHAALO Cc1ccc2c(c1Br)C(=O)C(=O)N2CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022828693 526221486 /nfs/dbraw/zinc/22/14/86/526221486.db2.gz LNXYJPDREGBHPT-VMPITWQZSA-N 1 2 454.368 3.575 50 0 JHAALO Cc1nonc1C[N@@H+](C)Cc1cccc(OC2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1 ZINC000014959170 526702728 /nfs/dbraw/zinc/70/27/28/526702728.db2.gz WEFTVJMHTDAGPL-UHFFFAOYSA-N 1 2 452.530 3.762 50 0 JHAALO Cc1nonc1C[N@H+](C)Cc1cccc(OC2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1 ZINC000014959170 526702730 /nfs/dbraw/zinc/70/27/30/526702730.db2.gz WEFTVJMHTDAGPL-UHFFFAOYSA-N 1 2 452.530 3.762 50 0 JHAALO Cc1nonc1CNC(=O)[C@@H]1C[C@H](Sc2ccccn2)C[N@@H+]1Cc1ccccc1C(F)(F)F ZINC000014887990 526703307 /nfs/dbraw/zinc/70/33/07/526703307.db2.gz JLSSGMUEXMPABT-LPHOPBHVSA-N 1 2 477.512 3.843 50 0 JHAALO Cc1nonc1CNC(=O)[C@@H]1C[C@H](Sc2ccccn2)C[N@H+]1Cc1ccccc1C(F)(F)F ZINC000014887990 526703313 /nfs/dbraw/zinc/70/33/13/526703313.db2.gz JLSSGMUEXMPABT-LPHOPBHVSA-N 1 2 477.512 3.843 50 0 JHAALO O=c1nc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[nH]c2sc(-c3ccccc3)cc21 ZINC000022793234 527437627 /nfs/dbraw/zinc/43/76/27/527437627.db2.gz OTBNYJSGNRVUBL-UHFFFAOYSA-N 1 2 460.559 3.698 50 0 JHAALO O=C(NCC1([NH+]2CCOCC2)CCCCC1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000022444549 527572748 /nfs/dbraw/zinc/57/27/48/527572748.db2.gz LXBHEZMMQQMYDN-UHFFFAOYSA-N 1 2 493.576 3.531 50 0 JHAALO CCN(CC)S(=O)(=O)c1cc(C(=O)NCc2cn3cc(Cl)ccc3[nH+]2)ccc1Cl ZINC000006488871 554545913 /nfs/dbraw/zinc/54/59/13/554545913.db2.gz QYWASLMAJPNESF-UHFFFAOYSA-N 1 2 455.367 3.602 50 0 JHAALO C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000008740289 554642377 /nfs/dbraw/zinc/64/23/77/554642377.db2.gz WVKNKNKVHAFAEV-GMGMNIKZSA-N 1 2 478.637 3.768 50 0 biogenic JHAALO C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000008740289 554642381 /nfs/dbraw/zinc/64/23/81/554642381.db2.gz WVKNKNKVHAFAEV-GMGMNIKZSA-N 1 2 478.637 3.768 50 0 biogenic JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1 ZINC000008746523 554649558 /nfs/dbraw/zinc/64/95/58/554649558.db2.gz DNXJQYCJCVJRPQ-QFIPXVFZSA-N 1 2 470.570 3.643 50 0 JHAALO Cc1[nH+]c2cc(NC(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)ccc2n1-c1ccccc1 ZINC000008778347 554675294 /nfs/dbraw/zinc/67/52/94/554675294.db2.gz QRARRTUTNOHLCC-UHFFFAOYSA-N 1 2 452.511 3.732 50 0 JHAALO O=C1CN(CCCn2cc[nH+]c2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc(Cl)cc3)N12 ZINC000008964713 554838756 /nfs/dbraw/zinc/83/87/56/554838756.db2.gz POONDKLWNWJHGN-DHLKQENFSA-N 1 2 473.964 3.793 50 0 biogenic JHAALO O=C(C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000008965641 554840360 /nfs/dbraw/zinc/84/03/60/554840360.db2.gz YPDDYAQEUMHGAC-FQEVSTJZSA-N 1 2 470.620 3.856 50 0 JHAALO O=C(C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000008965641 554840362 /nfs/dbraw/zinc/84/03/62/554840362.db2.gz YPDDYAQEUMHGAC-FQEVSTJZSA-N 1 2 470.620 3.856 50 0 JHAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009245376 555021444 /nfs/dbraw/zinc/02/14/44/555021444.db2.gz NWXRUZDQEFKVFK-UHFFFAOYSA-N 1 2 482.631 3.738 50 0 JHAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009245376 555021448 /nfs/dbraw/zinc/02/14/48/555021448.db2.gz NWXRUZDQEFKVFK-UHFFFAOYSA-N 1 2 482.631 3.738 50 0 JHAALO C[C@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)n1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000009276662 555048792 /nfs/dbraw/zinc/04/87/92/555048792.db2.gz ZDDSGIMINFPCJG-OAQYLSRUSA-N 1 2 495.649 3.511 50 0 JHAALO Cc1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1Cc1cccc2ccccc21 ZINC000009356814 555122169 /nfs/dbraw/zinc/12/21/69/555122169.db2.gz KQNXWEFXYXRXJD-UHFFFAOYSA-N 1 2 468.557 3.873 50 0 JHAALO C[C@@H](c1nnc(S[C@@H](C(=O)NC(N)=O)c2ccccc2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009396529 555158734 /nfs/dbraw/zinc/15/87/34/555158734.db2.gz JTQWCFAOQKYCAQ-OXJNMPFZSA-N 1 2 482.585 3.982 50 0 JHAALO C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009466694 555242928 /nfs/dbraw/zinc/24/29/28/555242928.db2.gz XDDDBWGOSXVOGG-INIZCTEOSA-N 1 2 458.971 3.801 50 0 JHAALO CC(C)CNC(=O)NC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009468655 555248998 /nfs/dbraw/zinc/24/89/98/555248998.db2.gz CXWKSEMNONEFLM-MRXNPFEDSA-N 1 2 462.595 3.527 50 0 JHAALO COc1ccc(CCNC(=O)CSc2[nH+]cnc3c2cnn3-c2cccc(Cl)c2)cc1OC ZINC000009517723 555310751 /nfs/dbraw/zinc/31/07/51/555310751.db2.gz KTFKUYUEMAQOIR-UHFFFAOYSA-N 1 2 483.981 3.937 50 0 JHAALO COc1cc(OC)c(NC(=O)C[NH+]2CCC(C(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1Cl ZINC000013353665 555381616 /nfs/dbraw/zinc/38/16/16/555381616.db2.gz CLVSAZOKCIQHDJ-HOTGVXAUSA-N 1 2 451.995 3.512 50 0 JHAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009593195 555408379 /nfs/dbraw/zinc/40/83/79/555408379.db2.gz UDYJJLOODSWLKY-FQEVSTJZSA-N 1 2 477.652 3.542 50 0 JHAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009593195 555408382 /nfs/dbraw/zinc/40/83/82/555408382.db2.gz UDYJJLOODSWLKY-FQEVSTJZSA-N 1 2 477.652 3.542 50 0 JHAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000009730119 555465089 /nfs/dbraw/zinc/46/50/89/555465089.db2.gz ITRIJEPPJPQLCR-QGZVFWFLSA-N 1 2 498.070 3.806 50 0 JHAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000009730119 555465093 /nfs/dbraw/zinc/46/50/93/555465093.db2.gz ITRIJEPPJPQLCR-QGZVFWFLSA-N 1 2 498.070 3.806 50 0 JHAALO CC[C@H](c1nnc(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000009745928 555477552 /nfs/dbraw/zinc/47/75/52/555477552.db2.gz XPWRZKNGCSVWLD-FXAWDEMLSA-N 1 2 478.622 3.805 50 0 JHAALO COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000019835215 555506730 /nfs/dbraw/zinc/50/67/30/555506730.db2.gz GZTSQHSXUJTAHK-UHFFFAOYSA-N 1 2 466.559 3.759 50 0 JHAALO COc1ccccc1-n1c(SCC(=O)N2CCN(c3cccc[nH+]3)CC2)nnc1-c1cccs1 ZINC000009796799 555513937 /nfs/dbraw/zinc/51/39/37/555513937.db2.gz IFBNPOCDIJJZGI-UHFFFAOYSA-N 1 2 492.630 3.840 50 0 JHAALO COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000019882095 555526997 /nfs/dbraw/zinc/52/69/97/555526997.db2.gz XRKBQYNDPSNZRO-QFIPXVFZSA-N 1 2 468.937 3.723 50 0 JHAALO CCCc1cc(=O)oc2cc(C)cc(OCC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)c12 ZINC000013592638 555527511 /nfs/dbraw/zinc/52/75/11/555527511.db2.gz GBZLMAPMUKDIJP-UHFFFAOYSA-N 1 2 450.535 3.904 50 0 JHAALO O=C(c1cccc(C(F)(F)F)c1)N1CC[NH+](Cc2cc3cccc4c3n(c2=O)CCC4)CC1 ZINC000019925373 555540836 /nfs/dbraw/zinc/54/08/36/555540836.db2.gz QRDTXYMOZROPEA-UHFFFAOYSA-N 1 2 455.480 3.925 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N[C@@H](C)CCc2ccco2)cn3C2CC2)CC1 ZINC000013692251 555586751 /nfs/dbraw/zinc/58/67/51/555586751.db2.gz MIMLDSRWCZBKIT-SFHVURJKSA-N 1 2 480.584 3.962 50 0 JHAALO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2 ZINC000020113358 555651074 /nfs/dbraw/zinc/65/10/74/555651074.db2.gz FLTYVOOUZRBBPF-UHFFFAOYSA-N 1 2 477.989 3.570 50 0 JHAALO O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000014169174 555721252 /nfs/dbraw/zinc/72/12/52/555721252.db2.gz FLNLCRNVOWAVCP-UHFFFAOYSA-N 1 2 467.573 3.830 50 0 JHAALO Cc1cc(N2CCN(C(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)CC2)nc(C(C)C)[nH+]1 ZINC000011077380 555758184 /nfs/dbraw/zinc/75/81/84/555758184.db2.gz FLWJHLDBVJOCGB-UHFFFAOYSA-N 1 2 494.646 3.757 50 0 JHAALO COc1ccc2c(c1)oc1c(c2=O)[C@H](c2ccc(Cl)cc2)N(CCC[NH+]2CCOCC2)C1=O ZINC000020308322 555764124 /nfs/dbraw/zinc/76/41/24/555764124.db2.gz KRPXZPXDLZYIGI-QFIPXVFZSA-N 1 2 468.937 3.723 50 0 JHAALO O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1CCC[NH+]1CCOCC1 ZINC000020308125 555764187 /nfs/dbraw/zinc/76/41/87/555764187.db2.gz RITGCYDQZWKXET-OAQYLSRUSA-N 1 2 456.901 3.853 50 0 JHAALO Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000011586568 555788953 /nfs/dbraw/zinc/78/89/53/555788953.db2.gz HYOKYGBVHBWUJD-UHFFFAOYSA-N 1 2 469.948 3.806 50 0 JHAALO CCOC(=O)C1C(C[N@@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560240 555811065 /nfs/dbraw/zinc/81/10/65/555811065.db2.gz SNIWJUNLKZLXSE-NBGIEHNGSA-N 1 2 462.594 3.685 50 0 JHAALO CCOC(=O)C1C(C[N@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560240 555811066 /nfs/dbraw/zinc/81/10/66/555811066.db2.gz SNIWJUNLKZLXSE-NBGIEHNGSA-N 1 2 462.594 3.685 50 0 JHAALO COc1cccc(CNC(=O)c2cc(NS(C)(=O)=O)cc3[nH+]c(C)n(Cc4ccccc4)c32)c1 ZINC000011784918 555816935 /nfs/dbraw/zinc/81/69/35/555816935.db2.gz XFONVXANKAVTIF-UHFFFAOYSA-N 1 2 478.574 3.703 50 0 JHAALO CCn1c(C)[nH+]c2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N[C@H](C)Cc3ccccn3)c21 ZINC000011785258 555817339 /nfs/dbraw/zinc/81/73/39/555817339.db2.gz FTBCJAUVRMRBDZ-QGZVFWFLSA-N 1 2 477.590 3.921 50 0 JHAALO Cc1c2c(nn1-c1ccccc1)c(SCC(=O)N1CC[NH+](Cc3ccccc3)CC1)nnc2C ZINC000020564953 555819560 /nfs/dbraw/zinc/81/95/60/555819560.db2.gz VKLPKIDIIGVPKG-UHFFFAOYSA-N 1 2 472.618 3.869 50 0 JHAALO CCOc1ccccc1C[N@@H+]1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)Nc1cccc(SC)c1 ZINC000011787346 555821276 /nfs/dbraw/zinc/82/12/76/555821276.db2.gz YBSGKNMXOTYGMO-UGKGYDQZSA-N 1 2 495.605 3.640 50 0 JHAALO CCOc1ccccc1C[N@H+]1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)Nc1cccc(SC)c1 ZINC000011787346 555821278 /nfs/dbraw/zinc/82/12/78/555821278.db2.gz YBSGKNMXOTYGMO-UGKGYDQZSA-N 1 2 495.605 3.640 50 0 JHAALO O=C1Nc2c(cccc2C(F)(F)F)[C@]12[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015022221 555864041 /nfs/dbraw/zinc/86/40/41/555864041.db2.gz JACTYZJSKFLAHC-GEYWLOKFSA-N 1 2 475.854 3.790 50 0 JHAALO O=C1Nc2c(cccc2C(F)(F)F)[C@]12[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000015022221 555864044 /nfs/dbraw/zinc/86/40/44/555864044.db2.gz JACTYZJSKFLAHC-GEYWLOKFSA-N 1 2 475.854 3.790 50 0 JHAALO CCOC(=O)C[N@H+](C)[C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c32)C1 ZINC000015066884 555867109 /nfs/dbraw/zinc/86/71/09/555867109.db2.gz NQYFSCMFVUEKEC-MRXNPFEDSA-N 1 2 479.524 3.877 50 0 JHAALO CCOC(=O)C[N@@H+](C)[C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c32)C1 ZINC000015066884 555867110 /nfs/dbraw/zinc/86/71/10/555867110.db2.gz NQYFSCMFVUEKEC-MRXNPFEDSA-N 1 2 479.524 3.877 50 0 JHAALO O=c1nc(CN2CC[NH+](CCOc3ccccc3)CC2)[nH]c2scc(-c3ccc(F)cc3)c21 ZINC000022090099 555872886 /nfs/dbraw/zinc/87/28/86/555872886.db2.gz VNFKUUZJPIWJMP-UHFFFAOYSA-N 1 2 464.566 3.987 50 0 JHAALO O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2(C[C@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000012037178 555890321 /nfs/dbraw/zinc/89/03/21/555890321.db2.gz DIRQCVIOJSVGHK-NRFANRHFSA-N 1 2 486.538 3.620 50 0 JHAALO Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000015496802 555911387 /nfs/dbraw/zinc/91/13/87/555911387.db2.gz CPAWXMWGKBIMJP-RUZDIDTESA-N 1 2 457.578 3.622 50 0 JHAALO CN(CCCNC(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)c1ccccc1 ZINC000012135515 555913332 /nfs/dbraw/zinc/91/33/32/555913332.db2.gz VEPVMYPYLFEMGO-UHFFFAOYSA-N 1 2 478.666 3.988 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2cccs2)[NH+](C)C)c1 ZINC000015536721 555913734 /nfs/dbraw/zinc/91/37/34/555913734.db2.gz RVARYRRAFVXABF-IBGZPJMESA-N 1 2 459.593 3.590 50 0 JHAALO C[C@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C(=O)N1CC[NH+](C)CC1 ZINC000012138029 555915599 /nfs/dbraw/zinc/91/55/99/555915599.db2.gz GQAMTRQEMOKANY-AWEZNQCLSA-N 1 2 480.790 3.896 50 0 JHAALO Cc1cc(=O)oc2cc(OCC(=O)N3CC[NH+](Cc4ccc(C(F)(F)F)cc4)CC3)ccc12 ZINC000022309731 555920106 /nfs/dbraw/zinc/92/01/06/555920106.db2.gz IULCRAOKZQEROZ-UHFFFAOYSA-N 1 2 460.452 3.843 50 0 JHAALO Cc1sc2ncnc(N3CCC(C(=O)NC[C@H](c4cccs4)[NH+]4CCOCC4)CC3)c2c1C ZINC000022409224 555930300 /nfs/dbraw/zinc/93/03/00/555930300.db2.gz IUMRIZBVGAAYGI-LJQANCHMSA-N 1 2 485.679 3.776 50 0 JHAALO Cc1ccc([C@H](c2sc3nc(-c4ccco4)nn3c2O)[NH+]2CCC3(CC2)OCCO3)cc1 ZINC000022852386 555959506 /nfs/dbraw/zinc/95/95/06/555959506.db2.gz APDCTJQXQRNVEE-GOSISDBHSA-N 1 2 452.536 3.993 50 0 JHAALO Cc1ccc([C@H](C2Sc3nc(-c4ccco4)nn3C2=O)[NH+]2CCC3(CC2)OCCO3)cc1 ZINC000022852386 555959511 /nfs/dbraw/zinc/95/95/11/555959511.db2.gz APDCTJQXQRNVEE-GOSISDBHSA-N 1 2 452.536 3.993 50 0 JHAALO CC(=O)c1ccc(NC(=O)CC[NH+]2CCN(Cc3ccc(Br)s3)CC2)cc1 ZINC000022930012 555983172 /nfs/dbraw/zinc/98/31/72/555983172.db2.gz METZVAJHFTUIAS-UHFFFAOYSA-N 1 2 450.402 3.860 50 0 JHAALO O=C(CN1CC[NH+](CCCn2c(=O)[nH]c3ccccc32)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000022934497 555986904 /nfs/dbraw/zinc/98/69/04/555986904.db2.gz TXVQRLYBBBVDBB-UHFFFAOYSA-N 1 2 495.933 3.648 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(F)cc1 ZINC000012535174 556007502 /nfs/dbraw/zinc/00/75/02/556007502.db2.gz SCGVVFFLOZNIAQ-JOCHJYFZSA-N 1 2 470.570 3.562 50 0 JHAALO CN(C)S(=O)(=O)c1ccc2[nH]c(C[NH+]3CCC(c4nc5ccccc5s4)CC3)nc2c1 ZINC000012548164 556025704 /nfs/dbraw/zinc/02/57/04/556025704.db2.gz ZVSNYNHBHYUKMP-UHFFFAOYSA-N 1 2 455.609 3.803 50 0 JHAALO C[C@@H](NC(=O)C(=O)NCc1ccc(F)cc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000023181315 556028055 /nfs/dbraw/zinc/02/80/55/556028055.db2.gz MYUVPTXVXYNBKF-KOSHJBKYSA-N 1 2 498.599 3.711 50 0 JHAALO CC(=O)N[C@H](CC(C)C)C(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4ccccc4)n3)c2)CC1 ZINC000023335290 556044495 /nfs/dbraw/zinc/04/44/95/556044495.db2.gz MVBXLLYETZUGQE-XMMPIXPASA-N 1 2 475.593 3.599 50 0 JHAALO Cc1ccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2F)cc1S(=O)(=O)N1CCCCC1 ZINC000012560023 556051455 /nfs/dbraw/zinc/05/14/55/556051455.db2.gz OXYNTFIDQPCQRQ-QFIPXVFZSA-N 1 2 470.570 3.562 50 0 JHAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1cccc(Oc2ccccc2)c1 ZINC000012568185 556068385 /nfs/dbraw/zinc/06/83/85/556068385.db2.gz SJBPCHNFNPWKIU-UHFFFAOYSA-N 1 2 481.574 3.676 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1 ZINC000012569592 556072483 /nfs/dbraw/zinc/07/24/83/556072483.db2.gz QTSJDRCLHRZVKA-LJQANCHMSA-N 1 2 458.609 3.631 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1 ZINC000012569592 556072485 /nfs/dbraw/zinc/07/24/85/556072485.db2.gz QTSJDRCLHRZVKA-LJQANCHMSA-N 1 2 458.609 3.631 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cccc(F)c1 ZINC000012574465 556074512 /nfs/dbraw/zinc/07/45/12/556074512.db2.gz SGSRAKKUCIEUPL-OAQYLSRUSA-N 1 2 490.988 3.907 50 0 JHAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1 ZINC000023968433 556108995 /nfs/dbraw/zinc/10/89/95/556108995.db2.gz SEHJBXYKYMBTMR-VWLOTQADSA-N 1 2 455.562 3.591 50 0 JHAALO O=S(=O)(c1ccc(SCc2cn3ccccc3[nH+]2)nc1)N1CCN(Cc2ccccc2)CC1 ZINC000023982692 556110447 /nfs/dbraw/zinc/11/04/47/556110447.db2.gz CDDYRJMSIUWLLO-UHFFFAOYSA-N 1 2 479.631 3.528 50 0 JHAALO CCOC(=O)C1=C(CSc2[nH+]cnc3c2cnn3-c2ccccc2)NC(=O)N[C@@H]1c1cccs1 ZINC000023989417 556113180 /nfs/dbraw/zinc/11/31/80/556113180.db2.gz PAMSWXIVPAECRL-LJQANCHMSA-N 1 2 492.586 3.840 50 0 JHAALO COc1cc(OC)cc([C@H](NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c2[nH+]ccn2C)c1 ZINC000024023079 556116933 /nfs/dbraw/zinc/11/69/33/556116933.db2.gz RTFSXOLISHVCPJ-CZILXDHESA-N 1 2 494.636 3.756 50 0 JHAALO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000016033639 556117747 /nfs/dbraw/zinc/11/77/47/556117747.db2.gz WETSWUKPCWPWJD-QUMGSSFMSA-N 1 2 493.519 3.878 50 0 JHAALO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000016033639 556117749 /nfs/dbraw/zinc/11/77/49/556117749.db2.gz WETSWUKPCWPWJD-QUMGSSFMSA-N 1 2 493.519 3.878 50 0 JHAALO CCc1cc2c(nc(SCC[NH+]3CCOCC3)n(CCc3ccc(OC)c(OC)c3)c2=O)s1 ZINC000024294840 556128428 /nfs/dbraw/zinc/12/84/28/556128428.db2.gz PMYCESHNAVADDU-UHFFFAOYSA-N 1 2 489.663 3.705 50 0 JHAALO C[N@@H+]1CCN(C(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)[C@@H](c2ccccc2)C1 ZINC000024443872 556131177 /nfs/dbraw/zinc/13/11/77/556131177.db2.gz CTHPPISRJXXFFK-OAQYLSRUSA-N 1 2 455.605 3.607 50 0 JHAALO C[N@H+]1CCN(C(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)[C@@H](c2ccccc2)C1 ZINC000024443872 556131179 /nfs/dbraw/zinc/13/11/79/556131179.db2.gz CTHPPISRJXXFFK-OAQYLSRUSA-N 1 2 455.605 3.607 50 0 JHAALO CC(C)c1c(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cnn1-c1ccc(F)cc1 ZINC000024565718 556135846 /nfs/dbraw/zinc/13/58/46/556135846.db2.gz IFIHVXJGESEMTC-UHFFFAOYSA-N 1 2 450.514 3.822 50 0 JHAALO CC[C@H](c1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1Cc1ccccc1)[NH+](C)C ZINC000012940218 556154017 /nfs/dbraw/zinc/15/40/17/556154017.db2.gz TZRYFRADSQLORA-LJQANCHMSA-N 1 2 465.579 3.645 50 0 JHAALO O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000025064904 556178082 /nfs/dbraw/zinc/17/80/82/556178082.db2.gz FKLBALCCNKLYRD-UHFFFAOYSA-N 1 2 473.904 3.919 50 0 JHAALO CN(Cc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000012988325 556182415 /nfs/dbraw/zinc/18/24/15/556182415.db2.gz FQAKAWFWMVPIHL-UHFFFAOYSA-N 1 2 481.593 3.604 50 0 JHAALO COc1cn(CC(=O)Nc2c(C)cc(C)cc2C)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000016994132 556198397 /nfs/dbraw/zinc/19/83/97/556198397.db2.gz IKYCUIQEGNHENZ-UHFFFAOYSA-N 1 2 492.595 3.882 50 0 JHAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CCCN(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C1 ZINC000025180644 556202989 /nfs/dbraw/zinc/20/29/89/556202989.db2.gz MOERLBZHBZCQRL-HXUWFJFHSA-N 1 2 495.023 3.513 50 0 JHAALO C[C@H]1CCCC[C@@H]1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000013011686 556203604 /nfs/dbraw/zinc/20/36/04/556203604.db2.gz IEJGACWLYGAHGN-RDPSFJRHSA-N 1 2 455.624 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CCCn1c(C(=O)NCC[NH+]2CCOCC2)cc2cc(NC(=O)c3ccc(C)c(C)c3)ccc21 ZINC000095551910 569727728 /nfs/dbraw/zinc/72/77/28/569727728.db2.gz LYBXECQEVSLMLF-UHFFFAOYSA-N 1 2 462.594 3.982 50 0 JHAALO O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000095957213 569731641 /nfs/dbraw/zinc/73/16/41/569731641.db2.gz USZSYXGCOFXKSF-DNQXCXABSA-N 1 2 493.554 3.540 50 0 JHAALO Cc1cc(C)c(Cn2cc[nH+]c2CN(CCN2CCOCC2)C(=O)c2ccc(F)cc2)c(C)c1 ZINC000035979757 569741647 /nfs/dbraw/zinc/74/16/47/569741647.db2.gz KZKZKOMYZKOEEM-UHFFFAOYSA-N 1 2 464.585 3.970 50 0 JHAALO CCOc1ccc(S(=O)(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)CC2)cc1 ZINC000096646346 569742740 /nfs/dbraw/zinc/74/27/40/569742740.db2.gz AWUOHSPOVISJOK-UHFFFAOYSA-N 1 2 467.595 3.747 50 0 JHAALO CC[C@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(C)cc3)CC2)N(Cc2ccccc2)C1=O ZINC000036027427 569750902 /nfs/dbraw/zinc/75/09/02/569750902.db2.gz BIJVZCCVDAYJBQ-REWPJTCUSA-N 1 2 455.624 3.523 50 0 JHAALO CCOC(=O)C1CCN(C(=O)c2cccc(CSc3nc(N(C)C)c(C)c(C)[nH+]3)c2)CC1 ZINC000036029227 569751118 /nfs/dbraw/zinc/75/11/18/569751118.db2.gz ORUCTWJNMVQMGE-UHFFFAOYSA-N 1 2 456.612 3.867 50 0 JHAALO COc1cc2c(cc1OC)[C@H](CNS(=O)(=O)c1ccccc1)[N@H+](Cc1ccccc1)CC2 ZINC000036041108 569753604 /nfs/dbraw/zinc/75/36/04/569753604.db2.gz NRCKEQVHVJRIAH-QHCPKHFHSA-N 1 2 452.576 3.782 50 0 JHAALO COc1cc2c(cc1OC)[C@H](CNS(=O)(=O)c1ccccc1)[N@@H+](Cc1ccccc1)CC2 ZINC000036041108 569753605 /nfs/dbraw/zinc/75/36/05/569753605.db2.gz NRCKEQVHVJRIAH-QHCPKHFHSA-N 1 2 452.576 3.782 50 0 JHAALO O=C(NC[C@@H]1CCCO1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036253987 569758589 /nfs/dbraw/zinc/75/85/89/569758589.db2.gz CXOWOEQRVJASRG-GHTZIAJQSA-N 1 2 468.425 3.605 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc(OC)cc2)CC1 ZINC000036341236 569764306 /nfs/dbraw/zinc/76/43/06/569764306.db2.gz KFUANJOPNDGPSU-RUZDIDTESA-N 1 2 479.577 3.657 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccccc2F)C1 ZINC000036341503 569764588 /nfs/dbraw/zinc/76/45/88/569764588.db2.gz DJAGFMZZNVCFAK-DVECYGJZSA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccccc2F)C1 ZINC000036341503 569764589 /nfs/dbraw/zinc/76/45/89/569764589.db2.gz DJAGFMZZNVCFAK-DVECYGJZSA-N 1 2 467.541 3.787 50 0 JHAALO CCn1ncc(C[NH+]2CCN(C(=O)c3cc(-c4ccc(OC)cc4)nc4onc(C)c43)CC2)c1C ZINC000036613670 569778056 /nfs/dbraw/zinc/77/80/56/569778056.db2.gz OLSXFFUOQOHFPP-UHFFFAOYSA-N 1 2 474.565 3.690 50 0 JHAALO O=C(c1cnc2ccccc2n1)N(CCC[NH+]1CCOCC1)c1nc2c(cc(F)cc2F)s1 ZINC000036707343 569780266 /nfs/dbraw/zinc/78/02/66/569780266.db2.gz MIQIENZLNNLIFT-UHFFFAOYSA-N 1 2 469.517 3.887 50 0 JHAALO Nc1c2c(nn1-c1ccccc1)nc(NCC[NH+]1CCOCC1)nc2-c1ccc(F)c(Cl)c1 ZINC000037376275 569784375 /nfs/dbraw/zinc/78/43/75/569784375.db2.gz CEZGGNAHVUPBFI-UHFFFAOYSA-N 1 2 467.936 3.601 50 0 JHAALO CC[NH+]1CCN(C(=O)c2ccc(Cn3c(C)c(C)s/c3=N\C(=O)c3ccccc3Cl)o2)CC1 ZINC000037428421 569789801 /nfs/dbraw/zinc/78/98/01/569789801.db2.gz KBEVYIJUJMVLDW-LCUIJRPUSA-N 1 2 487.025 3.980 50 0 JHAALO O=C(NCC[NH+]1CCOCC1)c1cc2sc(Br)cc2n1Cc1ccccc1F ZINC000037543011 569793938 /nfs/dbraw/zinc/79/39/38/569793938.db2.gz LCZMNYUEXMZQLU-UHFFFAOYSA-N 1 2 466.376 3.715 50 0 JHAALO O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1)c1ccsc1 ZINC000038620187 569805433 /nfs/dbraw/zinc/80/54/33/569805433.db2.gz QAYRXEJQZYSTBJ-OAQYLSRUSA-N 1 2 453.539 3.909 50 0 JHAALO COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Nc2cc(-n3cccn3)nc(C)[nH+]2)cc1 ZINC000038670410 569806008 /nfs/dbraw/zinc/80/60/08/569806008.db2.gz BUSUOPNLIAHHEA-UHFFFAOYSA-N 1 2 450.524 3.832 50 0 JHAALO CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(SCc3cn4ccccc4[nH+]3)cc1)C2=O ZINC000040040346 569814709 /nfs/dbraw/zinc/81/47/09/569814709.db2.gz DVDGTKSBTJEJHD-UHFFFAOYSA-N 1 2 463.563 3.772 50 0 JHAALO COc1ccc(C2=NN(C(=O)C[N@H+](Cc3ccc(C(N)=O)cc3)C3CC3)[C@@H](c3ccco3)C2)cc1 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460.553 3.559 50 0 JHAALO Cc1nn(C)c(Cl)c1/C=C\C(=O)NC[C@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCOCC1 ZINC000096298168 130052584 /nfs/dbraw/zinc/05/25/84/130052584.db2.gz CNLVCSPBFGXYJM-JTHGQSKGSA-N 1 2 456.896 3.604 50 0 JHAALO CCOC(=O)COc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000016285695 520802634 /nfs/dbraw/zinc/80/26/34/520802634.db2.gz FOPPYHVOYMIWET-UHFFFAOYSA-N 1 2 494.613 3.724 50 0 JHAALO CCN(CC)c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)N3CC[NH+](C)CC3)o2)n1 ZINC000036038760 520875841 /nfs/dbraw/zinc/87/58/41/520875841.db2.gz XRXHHXYSYVONCH-UHFFFAOYSA-N 1 2 457.522 3.615 50 0 JHAALO CCCc1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 ZINC000014988109 521330452 /nfs/dbraw/zinc/33/04/52/521330452.db2.gz JYJRPFBYUYMPMM-UHFFFAOYSA-N 1 2 487.600 3.844 50 0 JHAALO CNC(=O)c1ccc(C[N@H+](C)CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)cc1 ZINC000012331873 521808038 /nfs/dbraw/zinc/80/80/38/521808038.db2.gz YKUBEXUOMYPBDF-IBGZPJMESA-N 1 2 452.605 3.979 50 0 JHAALO CNC(=O)c1ccc(C[N@@H+](C)CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)cc1 ZINC000012331873 521808050 /nfs/dbraw/zinc/80/80/50/521808050.db2.gz YKUBEXUOMYPBDF-IBGZPJMESA-N 1 2 452.605 3.979 50 0 JHAALO COCCn1c(C)cc(O)c([C@H](c2ccc(F)cc2)[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000022697737 522064976 /nfs/dbraw/zinc/06/49/76/522064976.db2.gz OOIPCXWALPDIDO-VWLOTQADSA-N 1 2 469.532 3.699 50 0 JHAALO COc1cc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc(I)c1O ZINC000016662821 522387452 /nfs/dbraw/zinc/38/74/52/522387452.db2.gz SERBZLWQLLVSOE-UHFFFAOYSA-N 1 2 458.727 3.981 50 0 JHAALO CC[C@H](c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000022718753 522977999 /nfs/dbraw/zinc/97/79/99/522977999.db2.gz XTGVCAKKNHEFPN-HSZRJFAPSA-N 1 2 494.665 3.907 50 0 JHAALO COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCCC[NH+]3CCOCC3)c3cccs3)n2)cc1 ZINC000015441373 523179605 /nfs/dbraw/zinc/17/96/05/523179605.db2.gz MEWYRCZWZHWTPZ-HXUWFJFHSA-N 1 2 487.651 3.604 50 0 JHAALO COCC[N@@H+](Cc1nc(=O)c2c(-c3ccccc3F)csc2[nH]1)C[C@H](O)c1ccccc1 ZINC000036206232 523777303 /nfs/dbraw/zinc/77/73/03/523777303.db2.gz UJUMVYFWMDZWOD-FQEVSTJZSA-N 1 2 453.539 3.973 50 0 JHAALO COCC[N@H+](Cc1nc(=O)c2c(-c3ccccc3F)csc2[nH]1)C[C@H](O)c1ccccc1 ZINC000036206232 523777308 /nfs/dbraw/zinc/77/73/08/523777308.db2.gz UJUMVYFWMDZWOD-FQEVSTJZSA-N 1 2 453.539 3.973 50 0 JHAALO CC[C@H](C)CN1C(=O)[C@@H]([C@@H](C)CC)[NH2+]C12CCN(S(=O)(=O)c1cccc3cccnc31)CC2 ZINC000036028189 523879383 /nfs/dbraw/zinc/87/93/83/523879383.db2.gz NDAKXGZXVSXMFN-CNNODRBYSA-N 1 2 472.655 3.608 50 0 JHAALO COc1ccc(Cl)cc1NC(=O)CN1CC[NH+](Cc2cc(=O)oc3cc(C)ccc23)CC1 ZINC000020407827 524224872 /nfs/dbraw/zinc/22/48/72/524224872.db2.gz PDLYDKBKYCDTOW-UHFFFAOYSA-N 1 2 455.942 3.520 50 0 JHAALO COc1ccccc1-c1c(C)nn2c1nc(C)cc2SCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000020384974 524263923 /nfs/dbraw/zinc/26/39/23/524263923.db2.gz WCLYKNAFFRIMQZ-UHFFFAOYSA-N 1 2 488.617 3.858 50 0 JHAALO COc1ccccc1CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(C)c2)CC1 ZINC000036255740 524418022 /nfs/dbraw/zinc/41/80/22/524418022.db2.gz SXLKYRYRNHCIRT-AREMUKBSSA-N 1 2 463.622 3.679 50 0 JHAALO Cc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@@H](c2cccs2)[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000023181304 524491690 /nfs/dbraw/zinc/49/16/90/524491690.db2.gz RELLPZMESAZHJA-CPJSRVTESA-N 1 2 494.636 3.880 50 0 JHAALO Cc1ccc(CNC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(F)cc2)CC3)cc1 ZINC000021810389 524510216 /nfs/dbraw/zinc/51/02/16/524510216.db2.gz DKPMHOVFNFIELR-UHFFFAOYSA-N 1 2 452.555 3.597 50 0 JHAALO Cc1ccc(CNC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(F)cc2)CC3)cc1 ZINC000021810389 524510225 /nfs/dbraw/zinc/51/02/25/524510225.db2.gz DKPMHOVFNFIELR-UHFFFAOYSA-N 1 2 452.555 3.597 50 0 JHAALO COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000014797626 524796045 /nfs/dbraw/zinc/79/60/45/524796045.db2.gz HXGPCHOJONLQBB-UHFFFAOYSA-N 1 2 469.545 3.914 50 0 JHAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)c1 ZINC000029986140 524828195 /nfs/dbraw/zinc/82/81/95/524828195.db2.gz ATWVGIUVUJMJPO-UHFFFAOYSA-N 1 2 452.530 3.603 50 0 JHAALO COc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000016741661 525279701 /nfs/dbraw/zinc/27/97/01/525279701.db2.gz NVQHGTJOLZZFRP-XMMPIXPASA-N 1 2 462.546 3.686 50 0 JHAALO COc1ccc([C@H]2SC[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N23)cc1C[NH+]1CCOCC1 ZINC000020394913 525432764 /nfs/dbraw/zinc/43/27/64/525432764.db2.gz XHCHVGYJEVSLCF-DENIHFKCSA-N 1 2 473.982 3.764 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COc3cccc(Oc4ccccc4)c3)CC2)cc1 ZINC000020406663 525543305 /nfs/dbraw/zinc/54/33/05/525543305.db2.gz BUEQWIMGGCWWTA-QFIPXVFZSA-N 1 2 482.602 3.534 50 0 JHAALO Cc1ccc(Sc2nccnc2N2CCC[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000033288462 525673857 /nfs/dbraw/zinc/67/38/57/525673857.db2.gz KARICRPQTUFTLI-OAQYLSRUSA-N 1 2 474.634 3.896 50 0 JHAALO C[C@@]1(C(=O)NC2CCCCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000021864548 525794463 /nfs/dbraw/zinc/79/44/63/525794463.db2.gz PXARLCCQIGPEIZ-MHZLTWQESA-N 1 2 482.625 3.524 50 0 JHAALO C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000036107567 525926140 /nfs/dbraw/zinc/92/61/40/525926140.db2.gz KWRWSXDSLOMLOW-FQEVSTJZSA-N 1 2 479.602 3.696 50 0 JHAALO CSc1ccc(C[C@]2(CCC(=O)N3CC[NH+](Cc4cccc(F)c4)CC3)CCC(=O)N2)cc1 ZINC000014981774 526009164 /nfs/dbraw/zinc/00/91/64/526009164.db2.gz PQWSXUYIHMYQMB-AREMUKBSSA-N 1 2 469.626 3.864 50 0 JHAALO Cc1[nH]c(CNc2cc(C(=O)Nc3cccc(F)c3)cc(S(=O)(=O)NC(C)(C)C)c2)c[nH+]1 ZINC000014543064 526895887 /nfs/dbraw/zinc/89/58/87/526895887.db2.gz UDKISJHOMDUHQC-UHFFFAOYSA-N 1 2 459.547 3.798 50 0 JHAALO Cc1[nH]cc(CNc2cc(C(=O)Nc3cccc(F)c3)cc(S(=O)(=O)NC(C)(C)C)c2)[nH+]1 ZINC000014543064 526895896 /nfs/dbraw/zinc/89/58/96/526895896.db2.gz UDKISJHOMDUHQC-UHFFFAOYSA-N 1 2 459.547 3.798 50 0 JHAALO O=C(c1csc(-c2cccs2)n1)N1CCC2(C[C@@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000012217781 526902269 /nfs/dbraw/zinc/90/22/69/526902269.db2.gz PKGXKQRVFCCBBL-GOSISDBHSA-N 1 2 493.658 3.858 50 0 JHAALO CCc1[nH+]c(C2CC2)nc(N2CCN(S(=O)(=O)CC)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000095538645 536127631 /nfs/dbraw/zinc/12/76/31/536127631.db2.gz XLGRLINCUCUBOA-UHFFFAOYSA-N 1 2 482.572 3.998 50 0 JHAALO C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000008740271 554642427 /nfs/dbraw/zinc/64/24/27/554642427.db2.gz JCZWRYDTPWMMKC-CWKCPSPMSA-N 1 2 454.615 3.765 50 0 biogenic JHAALO C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000008740271 554642429 /nfs/dbraw/zinc/64/24/29/554642429.db2.gz JCZWRYDTPWMMKC-CWKCPSPMSA-N 1 2 454.615 3.765 50 0 biogenic JHAALO Cc1cc(NC(=O)C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)n(-c2ccccc2)n1 ZINC000008767988 554668644 /nfs/dbraw/zinc/66/86/44/554668644.db2.gz WXZJUSZICXHPGN-UHFFFAOYSA-N 1 2 458.488 3.745 50 0 JHAALO Cc1cc(NC(=O)C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)n(-c2ccccc2)n1 ZINC000008767988 554668647 /nfs/dbraw/zinc/66/86/47/554668647.db2.gz WXZJUSZICXHPGN-UHFFFAOYSA-N 1 2 458.488 3.745 50 0 JHAALO CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000008780223 554677513 /nfs/dbraw/zinc/67/75/13/554677513.db2.gz MBZZFEVNIDBWBI-FXAWDEMLSA-N 1 2 499.612 3.810 50 0 JHAALO CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000008780224 554677519 /nfs/dbraw/zinc/67/75/19/554677519.db2.gz MBZZFEVNIDBWBI-PXNSSMCTSA-N 1 2 499.612 3.810 50 0 JHAALO CC1(C)CCc2c(cc(OCC(=O)NCCCn3cc[nH+]c3)c3c4c(c(=O)oc23)CCCC4)O1 ZINC000008791638 554684927 /nfs/dbraw/zinc/68/49/27/554684927.db2.gz LDSLKDOOELJAMB-UHFFFAOYSA-N 1 2 465.550 3.557 50 0 biogenic JHAALO C[C@H]1c2cc3c(cc2CC[N@H+]1CC(=O)Nc1cc(Cl)ccc1-n1cncn1)OCCCO3 ZINC000009128919 554926372 /nfs/dbraw/zinc/92/63/72/554926372.db2.gz YEXUUCQCDHYFCY-HNNXBMFYSA-N 1 2 453.930 3.640 50 0 JHAALO C[C@H]1c2cc3c(cc2CC[N@@H+]1CC(=O)Nc1cc(Cl)ccc1-n1cncn1)OCCCO3 ZINC000009128919 554926373 /nfs/dbraw/zinc/92/63/73/554926373.db2.gz YEXUUCQCDHYFCY-HNNXBMFYSA-N 1 2 453.930 3.640 50 0 JHAALO C[N@H+](CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1cnn(-c2ccccc2)c1 ZINC000009217878 554986599 /nfs/dbraw/zinc/98/65/99/554986599.db2.gz UVATYUZBQLEOIF-UHFFFAOYSA-N 1 2 455.444 3.542 50 0 JHAALO C[N@@H+](CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1cnn(-c2ccccc2)c1 ZINC000009217878 554986600 /nfs/dbraw/zinc/98/66/00/554986600.db2.gz UVATYUZBQLEOIF-UHFFFAOYSA-N 1 2 455.444 3.542 50 0 JHAALO O=C(Cn1c(C[NH+]2CCCCC2)nc2sc3c(c2c1=O)CCCC3)N1CCc2ccccc21 ZINC000009223319 554993507 /nfs/dbraw/zinc/99/35/07/554993507.db2.gz MNDQYLNMZNMPBP-UHFFFAOYSA-N 1 2 462.619 3.912 50 0 JHAALO O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)CC1 ZINC000009446241 555219048 /nfs/dbraw/zinc/21/90/48/555219048.db2.gz NSKJNFSDLULZHT-UHFFFAOYSA-N 1 2 478.530 3.824 50 0 JHAALO CC[C@H](C)NC(=O)NC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(OC)cc1 ZINC000009469211 555250688 /nfs/dbraw/zinc/25/06/88/555250688.db2.gz WTQJCPNIWCVTBI-DLBZAZTESA-N 1 2 474.631 3.539 50 0 JHAALO CC[C@H](C)NC(=O)NC(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009469267 555250940 /nfs/dbraw/zinc/25/09/40/555250940.db2.gz JPXNUPLPQOXDMA-HOTGVXAUSA-N 1 2 462.595 3.670 50 0 JHAALO Cc1cc(NC(=O)CSc2nc3ccccc3c3nc(CCn4c(C)[nH+]c5ccccc54)nn32)n[nH]1 ZINC000009472102 555255132 /nfs/dbraw/zinc/25/51/32/555255132.db2.gz FCJIXXUIAOWQBU-UHFFFAOYSA-N 1 2 497.588 3.941 50 0 JHAALO COC(=O)c1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2cccc(Cl)c2)cc1 ZINC000009517716 555310735 /nfs/dbraw/zinc/31/07/35/555310735.db2.gz ZVEBMAZWSIDQTO-UHFFFAOYSA-N 1 2 453.911 3.986 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000009726584 555460184 /nfs/dbraw/zinc/46/01/84/555460184.db2.gz DOEGNQGCEPBZPR-HSZRJFAPSA-N 1 2 499.633 3.716 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000009726584 555460190 /nfs/dbraw/zinc/46/01/90/555460190.db2.gz DOEGNQGCEPBZPR-HSZRJFAPSA-N 1 2 499.633 3.716 50 0 JHAALO O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccccc2F)N1CCC[NH+]1CCOCC1 ZINC000019882122 555527360 /nfs/dbraw/zinc/52/73/60/555527360.db2.gz VRKKUDQUEKELAM-OAQYLSRUSA-N 1 2 456.901 3.853 50 0 JHAALO COc1cc([C@H]2CC(=O)c3cnc(N4CC[NH+](Cc5ccccc5)CC4)nc3C2)cc(OC)c1OC ZINC000019899764 555535139 /nfs/dbraw/zinc/53/51/39/555535139.db2.gz PYAOHVCKODNMDI-HXUWFJFHSA-N 1 2 488.588 3.737 50 0 JHAALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CC1 ZINC000019909104 555537080 /nfs/dbraw/zinc/53/70/80/555537080.db2.gz XBEWAIHFSBXRRG-HSZRJFAPSA-N 1 2 487.021 3.753 50 0 JHAALO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2ccccc2Cl)cc1OC ZINC000013729481 555602524 /nfs/dbraw/zinc/60/25/24/555602524.db2.gz PUDFAKUARHSPGY-UHFFFAOYSA-N 1 2 450.004 3.888 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CCc4ccccc4C2)cn3C2CC2)CC1 ZINC000013733422 555605058 /nfs/dbraw/zinc/60/50/58/555605058.db2.gz BBFZPFLAQUSPLY-UHFFFAOYSA-N 1 2 474.580 3.816 50 0 JHAALO O=C(CCN1C(=O)c2cccc3cccc(c32)C1=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020083234 555630964 /nfs/dbraw/zinc/63/09/64/555630964.db2.gz JJBGBDXTXPCKJE-RMKNXTFCSA-N 1 2 453.542 3.684 50 0 JHAALO CSc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)cc1 ZINC000013847523 555634184 /nfs/dbraw/zinc/63/41/84/555634184.db2.gz IIIFQHZBEQEWPX-VMPITWQZSA-N 1 2 499.702 3.667 50 0 JHAALO C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(-c2ccccc2)cc1 ZINC000014129296 555698708 /nfs/dbraw/zinc/69/87/08/555698708.db2.gz PFGCJJXCBCVDGR-FQEVSTJZSA-N 1 2 463.603 3.781 50 0 JHAALO CCOc1cc(C(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)ccc1OCC(=O)N1CCCCC1 ZINC000014170774 555722281 /nfs/dbraw/zinc/72/22/81/555722281.db2.gz KLZVPPRDUONKLU-UHFFFAOYSA-N 1 2 481.593 3.561 50 0 JHAALO COc1ccc([C@H](CNc2nc(C)nc3sc4c(c32)CCC4)[NH+]2CCOCC2)cc1OC ZINC000014251362 555753836 /nfs/dbraw/zinc/75/38/36/555753836.db2.gz LZIDXXIUYRDIPE-SFHVURJKSA-N 1 2 454.596 3.991 50 0 JHAALO CC(C)Oc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020307989 555763831 /nfs/dbraw/zinc/76/38/31/555763831.db2.gz XRQVSXRVHPBJET-XMMPIXPASA-N 1 2 462.546 3.848 50 0 JHAALO O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccc(Cl)c2)N1CCC[NH+]1CCOCC1 ZINC000020308123 555764172 /nfs/dbraw/zinc/76/41/72/555764172.db2.gz RITGCYDQZWKXET-NRFANRHFSA-N 1 2 456.901 3.853 50 0 JHAALO C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000011718644 555805724 /nfs/dbraw/zinc/80/57/24/555805724.db2.gz NXBZBLUFHZLWIU-CYBMUJFWSA-N 1 2 461.531 3.537 50 0 JHAALO COc1ccc(C[C@]2(CCC(=O)N[C@H](CCn3cc[nH+]c3)c3ccccc3)CCC(=O)N2)c(F)c1 ZINC000011789496 555824460 /nfs/dbraw/zinc/82/44/60/555824460.db2.gz PLJWAWNAJPGXGQ-SQHAQQRYSA-N 1 2 478.568 3.950 50 0 JHAALO Cc1ccc(-n2ncc(C(=O)N3CC[NH+](C)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1 ZINC000020576160 555831118 /nfs/dbraw/zinc/83/11/18/555831118.db2.gz PZNZPAGMNQRAJJ-UHFFFAOYSA-N 1 2 481.641 3.991 50 0 JHAALO Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000014572641 555835109 /nfs/dbraw/zinc/83/51/09/555835109.db2.gz CSTPJFDUPNMYSX-UHFFFAOYSA-N 1 2 451.548 3.746 50 0 JHAALO COc1ccc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)c(Cl)c1OC ZINC000020598675 555840461 /nfs/dbraw/zinc/84/04/61/555840461.db2.gz VSBJGIAEADKKMF-SFHVURJKSA-N 1 2 498.027 3.817 50 0 JHAALO COc1ccc(C[N@@H+]2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)c(Cl)c1OC ZINC000020598675 555840465 /nfs/dbraw/zinc/84/04/65/555840465.db2.gz VSBJGIAEADKKMF-SFHVURJKSA-N 1 2 498.027 3.817 50 0 JHAALO O=C(c1cccc(-n2c(=O)c3ccc(Cl)cc3[nH]c2=S)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000020645579 555846804 /nfs/dbraw/zinc/84/68/04/555846804.db2.gz GXTYOFICXMCLSV-UHFFFAOYSA-N 1 2 477.977 3.685 50 0 JHAALO CC(=O)Nc1ccc(C[N@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)cc1 ZINC000015006879 555851640 /nfs/dbraw/zinc/85/16/40/555851640.db2.gz SGZLWWODEUVPGY-QFIPXVFZSA-N 1 2 466.611 3.735 50 0 JHAALO CC(=O)Nc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)cc1 ZINC000015006879 555851644 /nfs/dbraw/zinc/85/16/44/555851644.db2.gz SGZLWWODEUVPGY-QFIPXVFZSA-N 1 2 466.611 3.735 50 0 JHAALO CCc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCOCC4)[nH+]c(C)n3)cc2)cc1 ZINC000021794918 555856375 /nfs/dbraw/zinc/85/63/75/555856375.db2.gz RKRSIPBNOZGMFP-UHFFFAOYSA-N 1 2 453.568 3.728 50 0 JHAALO O=C(CSc1ccccc1)Nc1cnn(CC(=O)N[C@H](CCn2cc[nH+]c2)c2ccccc2)c1 ZINC000011911604 555859486 /nfs/dbraw/zinc/85/94/86/555859486.db2.gz DCMQYGOMTQCYTK-HSZRJFAPSA-N 1 2 474.590 3.758 50 0 JHAALO O=C1CCc2cc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2N1 ZINC000022089093 555872915 /nfs/dbraw/zinc/87/29/15/555872915.db2.gz CLWXQIQIGCFASB-UHFFFAOYSA-N 1 2 461.587 3.667 50 0 JHAALO O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2(C[C@@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000012037174 555890399 /nfs/dbraw/zinc/89/03/99/555890399.db2.gz DIRQCVIOJSVGHK-OAQYLSRUSA-N 1 2 486.538 3.620 50 0 JHAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)Nc4ccc(C)cc4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414803 555906409 /nfs/dbraw/zinc/90/64/09/555906409.db2.gz OUTOCBRDKUGENG-HSZRJFAPSA-N 1 2 498.543 3.538 50 0 biogenic JHAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)Nc4ccc(C)cc4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414803 555906414 /nfs/dbraw/zinc/90/64/14/555906414.db2.gz OUTOCBRDKUGENG-HSZRJFAPSA-N 1 2 498.543 3.538 50 0 biogenic JHAALO C[N@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3n[nH]c4c3CCCC4)C2)cc1 ZINC000012151222 555923742 /nfs/dbraw/zinc/92/37/42/555923742.db2.gz SPSFYUYRFPGGSZ-FQEVSTJZSA-N 1 2 463.582 3.840 50 0 JHAALO C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3n[nH]c4c3CCCC4)C2)cc1 ZINC000012151222 555923743 /nfs/dbraw/zinc/92/37/43/555923743.db2.gz SPSFYUYRFPGGSZ-FQEVSTJZSA-N 1 2 463.582 3.840 50 0 JHAALO O=c1c2ccccc2nc(SCc2cc(Cl)c3c(c2)OCCO3)n1CCC[NH+]1CCOCC1 ZINC000022358804 555925759 /nfs/dbraw/zinc/92/57/59/555925759.db2.gz UOCCWHDTYJCFQJ-UHFFFAOYSA-N 1 2 488.009 3.836 50 0 JHAALO Cn1c(C2CCC2)nc2cc(C(=O)NCCc3cn4ccccc4[nH+]3)cc(NC(=O)[C@@H]3CCCO3)c21 ZINC000012240556 555945317 /nfs/dbraw/zinc/94/53/17/555945317.db2.gz DXHRPTXIXPCRDK-QFIPXVFZSA-N 1 2 486.576 3.579 50 0 JHAALO O=C1C([C@H](c2ccc(F)cc2)[NH+]2CCC3(CC2)OCCO3)Sc2nc(-c3ccco3)nn21 ZINC000022852230 555959166 /nfs/dbraw/zinc/95/91/66/555959166.db2.gz SBOCALWGSQTZGP-KRWDZBQOSA-N 1 2 456.499 3.824 50 0 JHAALO COC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022916709 555970534 /nfs/dbraw/zinc/97/05/34/555970534.db2.gz PMRYANWRESAJAB-VWLOTQADSA-N 1 2 460.574 3.620 50 0 JHAALO C[C@H](C(=O)Nc1ccccc1C(=O)c1ccccc1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000022918843 555972886 /nfs/dbraw/zinc/97/28/86/555972886.db2.gz UPIJGLMPIOSGHW-JOCHJYFZSA-N 1 2 457.574 3.941 50 0 JHAALO CCc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc[nH+]3)CC1)[nH]c1c2C(=O)CC(C)(C)C1 ZINC000015733831 555979569 /nfs/dbraw/zinc/97/95/69/555979569.db2.gz CPZYJADHEFXIAQ-UHFFFAOYSA-N 1 2 466.607 3.791 50 0 JHAALO Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2Cl)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996895 555996662 /nfs/dbraw/zinc/99/66/62/555996662.db2.gz WJNFMTXBRXNKGF-UHFFFAOYSA-N 1 2 456.395 3.860 50 0 JHAALO Cc1cc2nc(N(CCC[NH+]3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)sc2cc1C ZINC000022997968 555997975 /nfs/dbraw/zinc/99/79/75/555997975.db2.gz KWYAJUJYMSKQJM-JOCHJYFZSA-N 1 2 467.591 3.808 50 0 JHAALO Cc1cc(=O)c(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2)nn1-c1cccc(C(F)(F)F)c1 ZINC000023043374 556002034 /nfs/dbraw/zinc/00/20/34/556002034.db2.gz GJJQZUGNTRZPQV-HXUWFJFHSA-N 1 2 467.451 3.813 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@H](c1[nH+]ccn1C)c1ccc(F)cc1 ZINC000012535173 556007579 /nfs/dbraw/zinc/00/75/79/556007579.db2.gz SCGVVFFLOZNIAQ-QFIPXVFZSA-N 1 2 470.570 3.562 50 0 JHAALO COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023114528 556011569 /nfs/dbraw/zinc/01/15/69/556011569.db2.gz CNRICDKRFNRCHZ-UHFFFAOYSA-N 1 2 456.589 3.708 50 0 JHAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1 ZINC000012539854 556013358 /nfs/dbraw/zinc/01/33/58/556013358.db2.gz JZLHPMZTBPLHIC-SFHVURJKSA-N 1 2 474.586 3.915 50 0 JHAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@H]1CCCN(C(=O)c2ccc3ncccc3c2)C1 ZINC000023128844 556018069 /nfs/dbraw/zinc/01/80/69/556018069.db2.gz PZSYYSNKMHFKMF-QFIPXVFZSA-N 1 2 477.634 3.777 50 0 JHAALO O=C(C[NH+]1CCN(Cn2nc(-c3cccc(Cl)c3)oc2=S)CC1)N1CCCCCC1 ZINC000023254183 556035539 /nfs/dbraw/zinc/03/55/39/556035539.db2.gz YKSUAWZWDKHQEX-UHFFFAOYSA-N 1 2 450.008 3.504 50 0 JHAALO Cc1ccc2[nH]c(CCc3cccc(NC(=O)[C@@H]4CCCN(S(=O)(=O)N5CCCC5)C4)c3)[nH+]c2c1 ZINC000015863604 556038278 /nfs/dbraw/zinc/03/82/78/556038278.db2.gz NRMUDLHKZHSPPI-OAQYLSRUSA-N 1 2 495.649 3.648 50 0 JHAALO Cc1ccc2[nH+]c(CCc3cccc(NC(=O)[C@@H]4CCCN(S(=O)(=O)N5CCCC5)C4)c3)[nH]c2c1 ZINC000015863604 556038282 /nfs/dbraw/zinc/03/82/82/556038282.db2.gz NRMUDLHKZHSPPI-OAQYLSRUSA-N 1 2 495.649 3.648 50 0 JHAALO Cc1ccccc1-c1ccccc1C(=O)N1CCOc2ccc(C[NH+]3CCN(CCO)CC3)cc2C1 ZINC000023362808 556049354 /nfs/dbraw/zinc/04/93/54/556049354.db2.gz UFAQHLHKVXLOIH-UHFFFAOYSA-N 1 2 485.628 3.807 50 0 JHAALO CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)cc1 ZINC000015880125 556051752 /nfs/dbraw/zinc/05/17/52/556051752.db2.gz IUNPHNAJHBMEET-UHFFFAOYSA-N 1 2 464.657 3.974 50 0 JHAALO CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)cc1 ZINC000015880125 556051754 /nfs/dbraw/zinc/05/17/54/556051754.db2.gz IUNPHNAJHBMEET-UHFFFAOYSA-N 1 2 464.657 3.974 50 0 JHAALO O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1)c1cccc(F)c1 ZINC000015882023 556054795 /nfs/dbraw/zinc/05/47/95/556054795.db2.gz CQLLJENOQGKDKA-QHCPKHFHSA-N 1 2 465.500 3.987 50 0 JHAALO O=C(COC(=O)c1ccc(OCc2ccccc2)cc1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023882627 556098663 /nfs/dbraw/zinc/09/86/63/556098663.db2.gz MKTAHQFBZIGODQ-UHFFFAOYSA-N 1 2 474.557 3.571 50 0 JHAALO O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CC[NH+](Cc2ccsc2)CC1 ZINC000023936365 556102635 /nfs/dbraw/zinc/10/26/35/556102635.db2.gz SIKVSZJMYZQOCN-UHFFFAOYSA-N 1 2 450.589 3.531 50 0 JHAALO O=C1Nc2c(cccc2Cl)[C@]12[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000016010428 556110110 /nfs/dbraw/zinc/11/01/10/556110110.db2.gz XHDWXUHYPICKIX-GEYWLOKFSA-N 1 2 486.753 3.534 50 0 JHAALO O=C1Nc2c(cccc2Cl)[C@]12[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000016010428 556110112 /nfs/dbraw/zinc/11/01/12/556110112.db2.gz XHDWXUHYPICKIX-GEYWLOKFSA-N 1 2 486.753 3.534 50 0 JHAALO O=C(c1cc(-c2cccnc2)nc2ccccc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023983120 556110720 /nfs/dbraw/zinc/11/07/20/556110720.db2.gz WFUPWCCQBSGMGZ-UHFFFAOYSA-N 1 2 452.514 3.984 50 0 JHAALO COc1ccc(C[NH+]2CCN([C@H](C)C(=O)Nc3ccc(Br)cc3)CC2)cc1F ZINC000024753531 556150080 /nfs/dbraw/zinc/15/00/80/556150080.db2.gz BGFDGSYXXATHGX-OAHLLOKOSA-N 1 2 450.352 3.742 50 0 JHAALO CCOC(=O)N1CCN(C(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)CC1 ZINC000024761299 556151924 /nfs/dbraw/zinc/15/19/24/556151924.db2.gz SVGSPFOVKXQXDC-UHFFFAOYSA-N 1 2 458.562 3.707 50 0 JHAALO CCOC(=O)N1CCN(C(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)CC1 ZINC000024761299 556151926 /nfs/dbraw/zinc/15/19/26/556151926.db2.gz SVGSPFOVKXQXDC-UHFFFAOYSA-N 1 2 458.562 3.707 50 0 JHAALO CCOc1ccc(S(=O)(=O)N2CC[NH+](CCCc3nc(-c4ccc(C)c(F)c4)no3)CC2)cc1 ZINC000012939430 556153428 /nfs/dbraw/zinc/15/34/28/556153428.db2.gz TWMVQUSSNCCIDN-UHFFFAOYSA-N 1 2 488.585 3.522 50 0 JHAALO O=C(NCC[NH+]1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)c1cccc(C(F)(F)F)c1 ZINC000012956623 556161602 /nfs/dbraw/zinc/16/16/02/556161602.db2.gz GINKLYNEXWQXNW-UHFFFAOYSA-N 1 2 473.417 3.912 50 0 JHAALO C[C@@H](c1ccccc1)[NH+]1CCN(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)CC1 ZINC000025064727 556178073 /nfs/dbraw/zinc/17/80/73/556178073.db2.gz DCMQJRSNPYJYIQ-QFIPXVFZSA-N 1 2 490.677 3.861 50 0 JHAALO CCOc1cc(C(=O)Nc2cccc(Cn3cc[nH+]c3)c2)ccc1OCC(=O)N1CCCCC1 ZINC000025171300 556202383 /nfs/dbraw/zinc/20/23/83/556202383.db2.gz PDBWQFMEGUVKAZ-UHFFFAOYSA-N 1 2 462.550 3.974 50 0 JHAALO O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000017155471 556228411 /nfs/dbraw/zinc/22/84/11/556228411.db2.gz BZKFHBURSOWWMO-HSZRJFAPSA-N 1 2 465.500 3.987 50 0 JHAALO CCOc1ccc(C(=O)c2c(NC(=O)C[NH+]3CCC(C(N)=O)CC3)sc3c2CC[C@H](C)C3)cc1 ZINC000013041103 556245641 /nfs/dbraw/zinc/24/56/41/556245641.db2.gz LJCJRSPIZUSDPT-INIZCTEOSA-N 1 2 483.634 3.638 50 0 JHAALO Cc1ccc(-n2cnnc2SCC(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(F)cc2)cc1C ZINC000026740613 556260149 /nfs/dbraw/zinc/26/01/49/556260149.db2.gz IGYGTBLZHRVZQW-OAQYLSRUSA-N 1 2 450.543 3.755 50 0 JHAALO Cc1cc(N2CCN(C(=O)[C@@H]3CCCN(C(=O)Nc4ccccc4)C3)CC2)nc(C(C)C)[nH+]1 ZINC000027017183 556269089 /nfs/dbraw/zinc/26/90/89/556269089.db2.gz COBHGBHMQFOJLU-HXUWFJFHSA-N 1 2 450.587 3.501 50 0 JHAALO CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)C[NH+]1CCC(C(=O)N(C)C)CC1 ZINC000013098012 556296124 /nfs/dbraw/zinc/29/61/24/556296124.db2.gz XRGMLEVMLDGSAJ-UHFFFAOYSA-N 1 2 471.623 3.947 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)CCc3c(C)nn(-c4ccccc4)c3C)CC2)cc1F ZINC000013109804 556309707 /nfs/dbraw/zinc/30/97/07/556309707.db2.gz ICCGEAJOKFIWBZ-UHFFFAOYSA-N 1 2 450.558 3.914 50 0 JHAALO Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000018219800 556312701 /nfs/dbraw/zinc/31/27/01/556312701.db2.gz CEZFLGCYJJBYFT-MHZLTWQESA-N 1 2 465.557 3.765 50 0 JHAALO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1cccc(Cl)c1)CC2 ZINC000019229246 556336365 /nfs/dbraw/zinc/33/63/65/556336365.db2.gz DWIBMPXHTHOPCM-UHFFFAOYSA-N 1 2 481.980 3.507 50 0 JHAALO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1cccc(Cl)c1)CC2 ZINC000019229246 556336368 /nfs/dbraw/zinc/33/63/68/556336368.db2.gz DWIBMPXHTHOPCM-UHFFFAOYSA-N 1 2 481.980 3.507 50 0 JHAALO O=C(COc1ccc(C2N(Cc3ccccc3)CC[N@@H+]2Cc2ccccc2)cc1)N1CCOCC1 ZINC000019330670 556342519 /nfs/dbraw/zinc/34/25/19/556342519.db2.gz YJBPNFQIBCMKPX-UHFFFAOYSA-N 1 2 471.601 3.941 50 0 JHAALO O=C(COc1ccc(C2N(Cc3ccccc3)CC[N@H+]2Cc2ccccc2)cc1)N1CCOCC1 ZINC000019330670 556342521 /nfs/dbraw/zinc/34/25/21/556342521.db2.gz YJBPNFQIBCMKPX-UHFFFAOYSA-N 1 2 471.601 3.941 50 0 JHAALO Cc1sc2nc(CSc3ccccc3)nc(N3CC[NH+](CC(=O)N(C)C)CC3)c2c1C ZINC000013127912 556344904 /nfs/dbraw/zinc/34/49/04/556344904.db2.gz DBMOGSFVIIITET-UHFFFAOYSA-N 1 2 455.653 3.811 50 0 JHAALO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)NC(=O)Nc1ccccc1 ZINC000029145134 556348108 /nfs/dbraw/zinc/34/81/08/556348108.db2.gz OBKZUCCGFALJPW-HUUCEWRRSA-N 1 2 456.547 3.858 50 0 JHAALO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1nc(C[N@H+]2CCC[C@H](C)C2)cs1 ZINC000029838478 556358857 /nfs/dbraw/zinc/35/88/57/556358857.db2.gz BKBQTVMLUJOFKG-NSHDSACASA-N 1 2 467.521 3.630 50 0 JHAALO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1nc(C[N@@H+]2CCC[C@H](C)C2)cs1 ZINC000029838478 556358860 /nfs/dbraw/zinc/35/88/60/556358860.db2.gz BKBQTVMLUJOFKG-NSHDSACASA-N 1 2 467.521 3.630 50 0 JHAALO O=C(COc1ccc2ccccc2c1Br)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000030108382 556363361 /nfs/dbraw/zinc/36/33/61/556363361.db2.gz CBWBMZDJOPZDCV-UHFFFAOYSA-N 1 2 456.340 3.529 50 0 JHAALO O=C([C@H]1CC12CCN(C(=O)[C@H]1C[C@@H]3C=C[C@H]1C3)CC2)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000019740104 556363679 /nfs/dbraw/zinc/36/36/79/556363679.db2.gz INBKCRNZVKVWPM-KKYBYZOASA-N 1 2 459.634 3.685 50 0 JHAALO Cc1ccc(C)c(OCc2nnc(SCC(=O)N3CC[NH+](Cc4cccs4)CC3)o2)c1 ZINC000030583283 556367695 /nfs/dbraw/zinc/36/76/95/556367695.db2.gz ALIRAQDNGUIJFQ-UHFFFAOYSA-N 1 2 458.609 3.763 50 0 JHAALO COc1ccc(Br)cc1CN1CC[NH+](Cc2ccc(OC)c(OC)c2OC)CC1 ZINC000019788776 556369992 /nfs/dbraw/zinc/36/99/92/556369992.db2.gz ZLQJHYAIASOLPN-UHFFFAOYSA-N 1 2 465.388 3.801 50 0 JHAALO CCOc1cc(C[NH+]2CCN(C(=O)COc3ccc(Br)cc3)CC2)ccc1OC ZINC000019789941 556370308 /nfs/dbraw/zinc/37/03/08/556370308.db2.gz BMCKCYUMZCBZBM-UHFFFAOYSA-N 1 2 463.372 3.580 50 0 JHAALO CC[NH+]1CCN(C(=O)c2nn(-c3ccc(Cl)cc3)c3c2Cc2cc(OC)c(OC)cc2-3)CC1 ZINC000031810124 556406116 /nfs/dbraw/zinc/40/61/16/556406116.db2.gz MUUWUUCJHBWFPL-UHFFFAOYSA-N 1 2 466.969 3.892 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccc(Cl)cc1 ZINC000032493552 556436641 /nfs/dbraw/zinc/43/66/41/556436641.db2.gz QFQWBNNBFYPQRJ-GHTZIAJQSA-N 1 2 454.933 3.971 50 0 JHAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccccc1-c1ccc(Cn2cccn2)cc1 ZINC000032906428 556531186 /nfs/dbraw/zinc/53/11/86/556531186.db2.gz BSWXAENLVKJUSX-UHFFFAOYSA-N 1 2 453.546 3.760 50 0 JHAALO CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000008596668 562944521 /nfs/dbraw/zinc/94/45/21/562944521.db2.gz SKVRSKRMYAHGNX-UHFFFAOYSA-N 1 2 471.598 3.698 50 0 JHAALO COc1cc(C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC ZINC000059547232 563209113 /nfs/dbraw/zinc/20/91/13/563209113.db2.gz SRYCICHEKTWEBM-QHCPKHFHSA-N 1 2 494.567 3.540 50 0 JHAALO C[N@H+](Cc1nnc(SCCCO)n1-c1cccc(Cl)c1)Cc1ccc2nccnc2c1 ZINC000055308189 569591415 /nfs/dbraw/zinc/59/14/15/569591415.db2.gz TUHUQOYYIHEPAV-UHFFFAOYSA-N 1 2 454.987 3.970 50 0 JHAALO C[N@@H+](Cc1nnc(SCCCO)n1-c1cccc(Cl)c1)Cc1ccc2nccnc2c1 ZINC000055308189 569591417 /nfs/dbraw/zinc/59/14/17/569591417.db2.gz TUHUQOYYIHEPAV-UHFFFAOYSA-N 1 2 454.987 3.970 50 0 JHAALO Cc1cccc(Cn2c(C[NH+](Cc3ccccc3)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000057010861 569593731 /nfs/dbraw/zinc/59/37/31/569593731.db2.gz DDNBUCDHHQBDHQ-UHFFFAOYSA-N 1 2 493.611 3.993 50 0 JHAALO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2)CC1 ZINC000057054164 569594056 /nfs/dbraw/zinc/59/40/56/569594056.db2.gz ASCPHXIOORWWEW-OAHLLOKOSA-N 1 2 485.382 3.866 50 0 JHAALO Cc1ccc(Sc2ccc(N3CCC[C@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C3)nn2)cc1 ZINC000032974804 569605843 /nfs/dbraw/zinc/60/58/43/569605843.db2.gz UBAAMGAUBFPJDR-NRFANRHFSA-N 1 2 474.634 3.896 50 0 JHAALO CCOc1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2 ZINC000033331745 569624243 /nfs/dbraw/zinc/62/42/43/569624243.db2.gz BWIOIDSBCQKADF-UHFFFAOYSA-N 1 2 450.564 3.870 50 0 JHAALO CCOc1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2 ZINC000033331745 569624244 /nfs/dbraw/zinc/62/42/44/569624244.db2.gz BWIOIDSBCQKADF-UHFFFAOYSA-N 1 2 450.564 3.870 50 0 JHAALO Cc1cccc(C(=O)N2CCc3[nH+]c(N4CCN(c5ccccc5F)CC4)nc(N(C)C)c3C2)c1 ZINC000034678714 569642492 /nfs/dbraw/zinc/64/24/92/569642492.db2.gz PSCOLNXASAKOAX-UHFFFAOYSA-N 1 2 474.584 3.515 50 0 JHAALO CN(C)c1nc(N2CCN(c3ccccc3F)CC2)[nH+]c2c1CN(C(=O)c1ccc(Cl)cc1)CC2 ZINC000034678708 569642536 /nfs/dbraw/zinc/64/25/36/569642536.db2.gz JNKQVWZRMIGTEG-UHFFFAOYSA-N 1 2 495.002 3.860 50 0 JHAALO COc1cc(C[N@@H+]2CCc3nc(N4CCOCC4)nc(Oc4ccc(F)cc4)c3C2)ccc1O ZINC000034755748 569656006 /nfs/dbraw/zinc/65/60/06/569656006.db2.gz FTUGKPHUWMCSFO-UHFFFAOYSA-N 1 2 466.513 3.517 50 0 JHAALO COc1cc(C[N@H+]2CCc3nc(N4CCOCC4)nc(Oc4ccc(F)cc4)c3C2)ccc1O ZINC000034755748 569656007 /nfs/dbraw/zinc/65/60/07/569656007.db2.gz FTUGKPHUWMCSFO-UHFFFAOYSA-N 1 2 466.513 3.517 50 0 JHAALO O=C(c1ccn2c(c1)nnc2-c1ccccc1Br)N1CCN(c2cccc[nH+]2)CC1 ZINC000065296595 569670388 /nfs/dbraw/zinc/67/03/88/569670388.db2.gz SWICBMLDDWPMQF-UHFFFAOYSA-N 1 2 463.339 3.516 50 0 JHAALO Cc1ccc2c(c1)N(C(=O)CSc1nc3c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC3)CCO2 ZINC000067291578 569685879 /nfs/dbraw/zinc/68/58/79/569685879.db2.gz JPCLLPNFDCITPK-UHFFFAOYSA-N 1 2 480.565 3.706 50 0 JHAALO Cc1ccc2c(c1)N(C(=O)CSc1nc3c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC3)CCO2 ZINC000067291578 569685881 /nfs/dbraw/zinc/68/58/81/569685881.db2.gz JPCLLPNFDCITPK-UHFFFAOYSA-N 1 2 480.565 3.706 50 0 JHAALO CCOc1ccc(NC(=O)C[NH+]2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1 ZINC000067317557 569686711 /nfs/dbraw/zinc/68/67/11/569686711.db2.gz ZMNBWKPZSUQMRZ-UHFFFAOYSA-N 1 2 478.471 3.696 50 0 JHAALO O=S(=O)(c1ccc(Br)cc1)N1CCCN(Cc2cn3cc(Cl)ccc3[nH+]2)CC1 ZINC000072280420 569701801 /nfs/dbraw/zinc/70/18/01/569701801.db2.gz BATWJOGPGMHFNT-UHFFFAOYSA-N 1 2 483.819 3.647 50 0 JHAALO Cc1ccc(C)c(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1 ZINC000035887464 569720901 /nfs/dbraw/zinc/72/09/01/569720901.db2.gz DNQPLWFOMYBAHF-UHFFFAOYSA-N 1 2 458.562 3.992 50 0 JHAALO CC(C)[C@@H](CC(=O)N1CC[NH+](C)CC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115250 569734281 /nfs/dbraw/zinc/73/42/81/569734281.db2.gz YHXSIKPNVNWSPQ-GOSISDBHSA-N 1 2 450.535 3.775 50 0 biogenic JHAALO CC[C@@H](C)N1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2 ZINC000036027282 569750951 /nfs/dbraw/zinc/75/09/51/569750951.db2.gz NLYVGMXATBZDPK-GCJKJVERSA-N 1 2 476.042 3.662 50 0 JHAALO CC[C@@H](C)CN1C(=O)[C@@H](Cc2ccccc2)[NH2+]C12CCN(S(=O)(=O)c1ccc(C)cc1)CC2 ZINC000036027384 569750985 /nfs/dbraw/zinc/75/09/85/569750985.db2.gz JDGLLTLHWVFPEI-HYBUGGRVSA-N 1 2 469.651 3.565 50 0 JHAALO CCN(CC)c1nc(SCc2cccc(C(=O)N3CCN(C(C)=O)CC3)c2)[nH+]c(C)c1C ZINC000036029226 569751144 /nfs/dbraw/zinc/75/11/44/569751144.db2.gz YHFZZNQHXHUAMO-UHFFFAOYSA-N 1 2 455.628 3.536 50 0 JHAALO CCc1cc(N2CCOCC2)nc(SCc2cccc(C(=O)NCCc3ccccn3)c2)[nH+]1 ZINC000036038490 569752503 /nfs/dbraw/zinc/75/25/03/569752503.db2.gz GNDUPXPAZPPACS-UHFFFAOYSA-N 1 2 463.607 3.535 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2)CC1 ZINC000036048021 569755680 /nfs/dbraw/zinc/75/56/80/569755680.db2.gz VOBBODUXGMWHEH-UHFFFAOYSA-N 1 2 451.548 3.667 50 0 JHAALO O=C1C[C@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1cccc(Br)c1 ZINC000100328073 569757423 /nfs/dbraw/zinc/75/74/23/569757423.db2.gz VGZXYMBNAGPSJG-SFHVURJKSA-N 1 2 482.300 3.922 50 0 JHAALO COc1cc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccccc3)CC2)cc(OC)c1 ZINC000036311673 569759602 /nfs/dbraw/zinc/75/96/02/569759602.db2.gz XBHOHDYOPRKJRV-DEOSSOPVSA-N 1 2 451.567 3.659 50 0 JHAALO O=C(CCc1ccccc1)N1CC[NH+]([C@@H](C(=O)Nc2ccc3c(c2)OCO3)C2CCCC2)CC1 ZINC000036311909 569759782 /nfs/dbraw/zinc/75/97/82/569759782.db2.gz RWLWHKOCSRJBKZ-AREMUKBSSA-N 1 2 463.578 3.690 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccc(OC)c3)C[C@@H]2c2ccccc2C)CC1 ZINC000036344958 569767383 /nfs/dbraw/zinc/76/73/83/569767383.db2.gz IXJWHBMGARUUEV-RUZDIDTESA-N 1 2 463.578 3.956 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccc(C)c3)C[C@@H]2c2ccc(OC)cc2)CC1 ZINC000036345100 569767556 /nfs/dbraw/zinc/76/75/56/569767556.db2.gz ZYNRUJVKSSAATH-RUZDIDTESA-N 1 2 463.578 3.956 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccc(C)c3)C[C@H]2c2ccc(OC)cc2)CC1 ZINC000036345099 569767691 /nfs/dbraw/zinc/76/76/91/569767691.db2.gz ZYNRUJVKSSAATH-VWLOTQADSA-N 1 2 463.578 3.956 50 0 JHAALO COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCn3cc[nH+]c3)nn1-c1ccccc1F)C2 ZINC000036357996 569772103 /nfs/dbraw/zinc/77/21/03/569772103.db2.gz JZQZMVWLSBTNFQ-UHFFFAOYSA-N 1 2 461.497 3.616 50 0 JHAALO Nc1c2c(nn1-c1ccc(F)cc1)nc(NCC[NH+]1CCOCC1)nc2-c1cccc(Cl)c1 ZINC000037359055 569783801 /nfs/dbraw/zinc/78/38/01/569783801.db2.gz XRGMRNRJXCKJHE-UHFFFAOYSA-N 1 2 467.936 3.601 50 0 JHAALO Cc1cccc(-c2nn3c(nc(C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3=O)[nH]2)c1 ZINC000101748029 569803688 /nfs/dbraw/zinc/80/36/88/569803688.db2.gz IPXUYVBOKBAACC-UHFFFAOYSA-N 1 2 468.483 3.734 50 0 JHAALO O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1)c1ccsc1 ZINC000038620184 569805417 /nfs/dbraw/zinc/80/54/17/569805417.db2.gz QAYRXEJQZYSTBJ-NRFANRHFSA-N 1 2 453.539 3.909 50 0 JHAALO COc1ccc(C2=NN(C(=O)C[N@H+](Cc3ccc(C(N)=O)cc3)C3CC3)[C@H](c3ccco3)C2)cc1 ZINC000040059782 569815243 /nfs/dbraw/zinc/81/52/43/569815243.db2.gz VERHDIODRVVSDX-DEOSSOPVSA-N 1 2 472.545 3.729 50 0 JHAALO COc1ccc(C2=NN(C(=O)C[N@@H+](Cc3ccc(C(N)=O)cc3)C3CC3)[C@H](c3ccco3)C2)cc1 ZINC000040059782 569815244 /nfs/dbraw/zinc/81/52/44/569815244.db2.gz VERHDIODRVVSDX-DEOSSOPVSA-N 1 2 472.545 3.729 50 0 JHAALO O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(c2[nH+]cnc3c2cnn3-c2ccccc2)C1 ZINC000040149392 569819054 /nfs/dbraw/zinc/81/90/54/569819054.db2.gz LQFUQNXPEOKDOO-OAHLLOKOSA-N 1 2 478.354 3.828 50 0 JHAALO COC(=O)c1cccc(COc2coc(C[N@@H+]3CCc4cc(OC)c(OC)cc4C3)cc2=O)c1 ZINC000049543677 569848651 /nfs/dbraw/zinc/84/86/51/569848651.db2.gz LOBOCOJHSZVFBN-UHFFFAOYSA-N 1 2 465.502 3.581 50 0 biogenic JHAALO COC(=O)c1cccc(COc2coc(C[N@H+]3CCc4cc(OC)c(OC)cc4C3)cc2=O)c1 ZINC000049543677 569848652 /nfs/dbraw/zinc/84/86/52/569848652.db2.gz LOBOCOJHSZVFBN-UHFFFAOYSA-N 1 2 465.502 3.581 50 0 biogenic JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cc(OC)cc(OC)c2)cn3C2CC2)CC1 ZINC000051364320 569852145 /nfs/dbraw/zinc/85/21/45/569852145.db2.gz SZGNEGDKHYDAQP-UHFFFAOYSA-N 1 2 494.567 3.887 50 0 JHAALO C[C@H](C[NH+]1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)CC1)OC(=O)[C@H]1C[C@@H]1c1cccc(F)c1 ZINC000106802890 569855755 /nfs/dbraw/zinc/85/57/55/569855755.db2.gz WUCCWUOXJPJQOP-DWPCHRKESA-N 1 2 468.544 3.948 50 0 JHAALO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3cccc(F)c3)c2)C1 ZINC000108983376 569860105 /nfs/dbraw/zinc/86/01/05/569860105.db2.gz CJLBLXBSUKYUOF-PMAPCBKXSA-N 1 2 484.597 3.745 50 0 JHAALO O=C1Nc2ccc(Br)cc2[C@]12[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000229634221 570040719 /nfs/dbraw/zinc/04/07/19/570040719.db2.gz GGSTUHIKEGIRMV-FBAVSBLXSA-N 1 2 486.753 3.534 50 0 JHAALO O=C1Nc2ccc(Br)cc2[C@]12[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000229634221 570040720 /nfs/dbraw/zinc/04/07/20/570040720.db2.gz GGSTUHIKEGIRMV-FBAVSBLXSA-N 1 2 486.753 3.534 50 0 JHAALO CC(C)C[C@H](C(=O)Nc1nc(C[NH+]2CCC(C)CC2)cs1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000248265983 570077258 /nfs/dbraw/zinc/07/72/58/570077258.db2.gz OELDJCGYYNBXMI-VAMGGRTRSA-N 1 2 458.628 3.679 50 0 JHAALO O=S(=O)(c1ccc(-c2csc(=Nc3ccccc3)n2CC[NH+]2CCOCC2)cc1)N1CCCC1 ZINC000252675461 570093319 /nfs/dbraw/zinc/09/33/19/570093319.db2.gz UBMNSNIPKZEMOG-UHFFFAOYSA-N 1 2 498.674 3.566 50 0 JHAALO CCN(CCCNC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)c1cccc(C)c1 ZINC000003046271 194216933 /nfs/dbraw/zinc/21/69/33/194216933.db2.gz BHJFKUFPYBTSNB-RUZDIDTESA-N 1 2 459.594 3.745 50 0 JHAALO C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(Cl)c(Cl)c1 ZINC000003588243 194339829 /nfs/dbraw/zinc/33/98/29/194339829.db2.gz CEEKQLBCXYMALN-UHFFFAOYSA-N 1 2 456.395 3.848 50 0 JHAALO C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(Cl)c(Cl)c1 ZINC000003588243 194339830 /nfs/dbraw/zinc/33/98/30/194339830.db2.gz CEEKQLBCXYMALN-UHFFFAOYSA-N 1 2 456.395 3.848 50 0 JHAALO CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1 ZINC000009874057 195007803 /nfs/dbraw/zinc/00/78/03/195007803.db2.gz FXKQHUCUHUKXRE-UHFFFAOYSA-N 1 2 476.606 3.719 50 0 JHAALO COc1ccccc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)c1)c1[nH+]ccn1C ZINC000012601931 195047160 /nfs/dbraw/zinc/04/71/60/195047160.db2.gz HLCLUTXFNPHIOS-YDIMBITNSA-N 1 2 496.633 3.615 50 0 JHAALO COc1cc(Br)c(S(=O)(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1OC ZINC000012603046 195048042 /nfs/dbraw/zinc/04/80/42/195048042.db2.gz HUSPMALKCQGZJK-ZDUSSCGKSA-N 1 2 466.357 3.692 50 0 JHAALO CCn1c(C[N@H+](CC)C[C@H]2COc3ccccc3O2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000012629142 195061453 /nfs/dbraw/zinc/06/14/53/195061453.db2.gz AVXOTMHNSSNYKT-FQEVSTJZSA-N 1 2 498.649 3.893 50 0 JHAALO CCn1c(C[N@@H+](CC)C[C@H]2COc3ccccc3O2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000012629142 195061456 /nfs/dbraw/zinc/06/14/56/195061456.db2.gz AVXOTMHNSSNYKT-FQEVSTJZSA-N 1 2 498.649 3.893 50 0 JHAALO CCOC(=O)c1c(C)c(C(=O)OC)sc1NC(=O)C[N@@H+](Cc1cccs1)C[C@H]1CCCO1 ZINC000012755787 195108473 /nfs/dbraw/zinc/10/84/73/195108473.db2.gz KPGLKZYDIFYKIJ-OAHLLOKOSA-N 1 2 480.608 3.701 50 0 JHAALO CCOC(=O)c1c(C)c(C(=O)OC)sc1NC(=O)C[N@H+](Cc1cccs1)C[C@H]1CCCO1 ZINC000012755787 195108477 /nfs/dbraw/zinc/10/84/77/195108477.db2.gz KPGLKZYDIFYKIJ-OAHLLOKOSA-N 1 2 480.608 3.701 50 0 JHAALO O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2[nH+]cnc3c2cnn3-c2ccccc2)CC1 ZINC000012771177 195117759 /nfs/dbraw/zinc/11/77/59/195117759.db2.gz YKOJAHYMWBHFNE-UHFFFAOYSA-N 1 2 489.388 3.633 50 0 JHAALO CCn1c(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)nc2sc3c(c2c1=O)CCCC3 ZINC000012795182 195135257 /nfs/dbraw/zinc/13/52/57/195135257.db2.gz GFNWXKDHTKAJRU-UHFFFAOYSA-N 1 2 482.675 3.793 50 0 JHAALO CN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000012810242 195144078 /nfs/dbraw/zinc/14/40/78/195144078.db2.gz IXBVHSZMTBMWMW-UHFFFAOYSA-N 1 2 482.934 3.574 50 0 JHAALO Cc1cccc(C[NH+]2CCN(C(=O)CSc3ncnc4c3cnn4-c3ccccc3)CC2)c1 ZINC000012822268 195149743 /nfs/dbraw/zinc/14/97/43/195149743.db2.gz PFBLYGKQEJMPCM-UHFFFAOYSA-N 1 2 458.591 3.560 50 0 JHAALO CC(C)C[C@@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)[NH+]1CCOCC1 ZINC000012864262 195160848 /nfs/dbraw/zinc/16/08/48/195160848.db2.gz OIVVYEAHPSPYSE-NRFANRHFSA-N 1 2 480.030 3.618 50 0 JHAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 ZINC000012903610 195178500 /nfs/dbraw/zinc/17/85/00/195178500.db2.gz AAVDPUMMKDOPGV-SANMLTNESA-N 1 2 493.629 3.623 50 0 JHAALO COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000020614584 195186591 /nfs/dbraw/zinc/18/65/91/195186591.db2.gz HGIFXVGUKVCMGB-DEOSSOPVSA-N 1 2 477.536 3.856 50 0 JHAALO O=C(C[C@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020682773 195204361 /nfs/dbraw/zinc/20/43/61/195204361.db2.gz ITMAUBOUGMHMNM-HSZRJFAPSA-N 1 2 497.521 3.771 50 0 JHAALO CN(Cc1ccc(-c2ccc(Cl)cc2)o1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000020669262 195198410 /nfs/dbraw/zinc/19/84/10/195198410.db2.gz LWDUPUAVKYYPGA-UHFFFAOYSA-N 1 2 460.987 3.568 50 0 JHAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(-c4c(C)cc(C)cc4C)c1O)[N@H+](C)CC3)OCO2 ZINC000020757108 195216281 /nfs/dbraw/zinc/21/62/81/195216281.db2.gz BTQZGEFSBHQAAR-HXUWFJFHSA-N 1 2 481.574 3.841 50 0 biogenic JHAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(-c4c(C)cc(C)cc4C)c1O)[N@@H+](C)CC3)OCO2 ZINC000020757108 195216284 /nfs/dbraw/zinc/21/62/84/195216284.db2.gz BTQZGEFSBHQAAR-HXUWFJFHSA-N 1 2 481.574 3.841 50 0 biogenic JHAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(I)cc1)[N@H+](C)CC3)OCO2 ZINC000020758258 195216725 /nfs/dbraw/zinc/21/67/25/195216725.db2.gz VYGSFFKYPSVJSD-OAHLLOKOSA-N 1 2 465.287 3.831 50 0 biogenic JHAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(I)cc1)[N@@H+](C)CC3)OCO2 ZINC000020758258 195216727 /nfs/dbraw/zinc/21/67/27/195216727.db2.gz VYGSFFKYPSVJSD-OAHLLOKOSA-N 1 2 465.287 3.831 50 0 biogenic JHAALO CCOC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccccc4)no2)CCO3)CC1 ZINC000020781053 195224394 /nfs/dbraw/zinc/22/43/94/195224394.db2.gz PFGYTROJGXEXHS-UHFFFAOYSA-N 1 2 490.560 3.651 50 0 JHAALO Cc1ccc(OCc2c(C(=O)N(C)Cc3cccs3)c(=O)cc(C)n2CC[NH+]2CCOCC2)cc1 ZINC000020906542 195245430 /nfs/dbraw/zinc/24/54/30/195245430.db2.gz HYVONVRATKAMCP-UHFFFAOYSA-N 1 2 495.645 3.710 50 0 JHAALO COc1cc(C[N@@H+]2CCc3nc(N4CCN(c5ccccc5F)CC4)ncc3C2)cc(OC)c1OC ZINC000021040125 195270557 /nfs/dbraw/zinc/27/05/57/195270557.db2.gz JWDUXVGCXVXLFA-UHFFFAOYSA-N 1 2 493.583 3.526 50 0 JHAALO COc1cc(C[N@H+]2CCc3nc(N4CCN(c5ccccc5F)CC4)ncc3C2)cc(OC)c1OC ZINC000021040125 195270561 /nfs/dbraw/zinc/27/05/61/195270561.db2.gz JWDUXVGCXVXLFA-UHFFFAOYSA-N 1 2 493.583 3.526 50 0 JHAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)c1 ZINC000021159528 195286323 /nfs/dbraw/zinc/28/63/23/195286323.db2.gz AMBYDHDNKFQNNA-UHFFFAOYSA-N 1 2 473.621 3.642 50 0 JHAALO CCn1c(S[C@@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)nnc1-c1ccc(OC)cc1 ZINC000021184902 195290917 /nfs/dbraw/zinc/29/09/17/195290917.db2.gz RDYWBCJPJXNBDY-IBGZPJMESA-N 1 2 465.623 3.799 50 0 JHAALO CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCCC4)[nH+]c(C)n3)cc2)cc1 ZINC000021794821 195322040 /nfs/dbraw/zinc/32/20/40/195322040.db2.gz VUPSTPDYFNOFHC-UHFFFAOYSA-N 1 2 466.567 3.888 50 0 JHAALO COc1ccc2[nH]cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(C)nc3Cl)c2c1 ZINC000096289954 130037940 /nfs/dbraw/zinc/03/79/40/130037940.db2.gz TYJUEJZYQXGXER-IBGZPJMESA-N 1 2 456.974 3.504 50 0 JHAALO CC(C)(C)c1ccc(C(=O)N2CC[NH+]([C@H](C(=O)N3CCSCC3)C3CCCC3)CC2)cc1 ZINC000036251109 519014643 /nfs/dbraw/zinc/01/46/43/519014643.db2.gz QDCHAIFIDNPORW-QHCPKHFHSA-N 1 2 457.684 3.876 50 0 JHAALO CC(=O)N[C@@H](CC(C)C)C(=O)N1CC[NH+](Cc2ccc(-c3noc(C4CCCC4)n3)cc2)CC1 ZINC000022653918 519685208 /nfs/dbraw/zinc/68/52/08/519685208.db2.gz DDYMMVGARHMGLB-QHCPKHFHSA-N 1 2 467.614 3.589 50 0 JHAALO CC(C)NC(=O)c1coc(CN(CC[NH+]2CCOCC2)Cc2cccc(Oc3ccccc3)c2)n1 ZINC000036073619 519718455 /nfs/dbraw/zinc/71/84/55/519718455.db2.gz HXUFWFLNWUHILW-UHFFFAOYSA-N 1 2 478.593 3.940 50 0 JHAALO CCCC(=O)OC[C@H](O)C[N@@H+](Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156665 519881200 /nfs/dbraw/zinc/88/12/00/519881200.db2.gz AWZWZKDJRNKNGW-GOSISDBHSA-N 1 2 469.607 3.570 50 0 JHAALO CCCC(=O)OC[C@H](O)C[N@H+](Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156665 519881201 /nfs/dbraw/zinc/88/12/01/519881201.db2.gz AWZWZKDJRNKNGW-GOSISDBHSA-N 1 2 469.607 3.570 50 0 JHAALO CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(c4cccc(OC)c4)CC3)C2)nc[nH+]1 ZINC000065242403 520138607 /nfs/dbraw/zinc/13/86/07/520138607.db2.gz MRRDUWABPODRII-NRFANRHFSA-N 1 2 466.630 3.653 50 0 JHAALO CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(c4cccc(OC)c4)CC3)C2)[nH+]cn1 ZINC000065242403 520138614 /nfs/dbraw/zinc/13/86/14/520138614.db2.gz MRRDUWABPODRII-NRFANRHFSA-N 1 2 466.630 3.653 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000067204768 520513652 /nfs/dbraw/zinc/51/36/52/520513652.db2.gz LWGWBJFNQCIXKH-HSZRJFAPSA-N 1 2 468.985 3.642 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(C)cc3C)C[C@@H]2c2ccc3c(c2)OCO3)CC1 ZINC000036345582 520574177 /nfs/dbraw/zinc/57/41/77/520574177.db2.gz UADJPHAEWCBUOZ-XMMPIXPASA-N 1 2 491.588 3.985 50 0 JHAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2CC[NH+](C/C=C/c3ccccc3)CC2)ccc1C ZINC000022787016 520785676 /nfs/dbraw/zinc/78/56/76/520785676.db2.gz FPJSLGAZLAVVSN-UQNNOOFXSA-N 1 2 498.693 3.684 50 0 JHAALO COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CC[N@@H+](Cc1ccc(F)cc1F)CC2 ZINC000014887482 522015545 /nfs/dbraw/zinc/01/55/45/522015545.db2.gz FSYWYCIAPWKMQG-UHFFFAOYSA-N 1 2 473.545 3.527 50 0 JHAALO COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CC[N@H+](Cc1ccc(F)cc1F)CC2 ZINC000014887482 522015555 /nfs/dbraw/zinc/01/55/55/522015555.db2.gz FSYWYCIAPWKMQG-UHFFFAOYSA-N 1 2 473.545 3.527 50 0 JHAALO CN(C)c1[nH+]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=O)Cc1cccs1)OCO3 ZINC000014956070 522338041 /nfs/dbraw/zinc/33/80/41/522338041.db2.gz ZEFHUYZTYADYSM-GOSISDBHSA-N 1 2 453.564 3.841 50 0 JHAALO COCC(=O)Nc1cc(C(=O)N(C)Cc2c[nH+]c3ccccn23)cc2nc(-c3ccccc3)n(C)c21 ZINC000012246202 522779679 /nfs/dbraw/zinc/77/96/79/522779679.db2.gz JJHSHINTJYUMAG-UHFFFAOYSA-N 1 2 482.544 3.745 50 0 JHAALO COc1cc2c(c3oc(=O)c(CCC(=O)NCCCn4cc[nH+]c4)c(C)c13)CCC(C)(C)O2 ZINC000012296644 522995365 /nfs/dbraw/zinc/99/53/65/522995365.db2.gz KPFFWJJBUUDPPC-UHFFFAOYSA-N 1 2 453.539 3.549 50 0 biogenic JHAALO COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NCCC[NH+]3CCOCC3)c3ccccc3)n2)cc1 ZINC000015441415 523176936 /nfs/dbraw/zinc/17/69/36/523176936.db2.gz RUVMDEUGFUJYOK-QFIPXVFZSA-N 1 2 481.622 3.542 50 0 JHAALO CCn1cc(C[NH+]2CCN(C(=O)c3cc(-c4cn(CC)nc4C)nc4ccccc43)CC2)c(C)n1 ZINC000013960177 523372734 /nfs/dbraw/zinc/37/27/34/523372734.db2.gz XIPPZRQHIQQYBB-UHFFFAOYSA-N 1 2 471.609 3.909 50 0 JHAALO COc1ccc(C(=O)N/C(=C/c2ccc(SC)cc2)C(=O)NCCCn2cc[nH+]c2)cc1OC ZINC000033706915 523618522 /nfs/dbraw/zinc/61/85/22/523618522.db2.gz HSTWVPHFPZIZSA-RCCKNPSSSA-N 1 2 480.590 3.600 50 0 JHAALO COCCNC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2OC)n1 ZINC000036072574 523930562 /nfs/dbraw/zinc/93/05/62/523930562.db2.gz NIXDVPDJJDPESZ-UHFFFAOYSA-N 1 2 462.550 3.786 50 0 JHAALO COCCNC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2OC)n1 ZINC000036072574 523930568 /nfs/dbraw/zinc/93/05/68/523930568.db2.gz NIXDVPDJJDPESZ-UHFFFAOYSA-N 1 2 462.550 3.786 50 0 JHAALO COc1ccc(CCNC(=O)[C@@H]2CCCN(c3[nH]c4ccc(Br)cc4[nH+]3)C2)cc1OC ZINC000033071267 523966595 /nfs/dbraw/zinc/96/65/95/523966595.db2.gz YEZHIYIIEJSSRT-MRXNPFEDSA-N 1 2 487.398 3.918 50 0 JHAALO COc1ccc(CSc2[nH+]ccc3c2ccn3CC(=O)N2CCC3(CC2)OCCO3)cc1 ZINC000033172285 524128766 /nfs/dbraw/zinc/12/87/66/524128766.db2.gz MUKZDLLMPGHLAZ-UHFFFAOYSA-N 1 2 453.564 3.703 50 0 JHAALO C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CN1CC[NH+](Cc3nc4ccccc4s3)CC1)C2=O ZINC000022919502 524863473 /nfs/dbraw/zinc/86/34/73/524863473.db2.gz FVXVIZWGFXWYDB-OSPHWJPCSA-N 1 2 455.628 3.508 50 0 JHAALO Cc1ccc(OCc2c(C(=O)N[C@@H](C)c3cccs3)c(=O)cc(C)n2CC[NH+]2CCOCC2)cc1 ZINC000014985693 525442733 /nfs/dbraw/zinc/44/27/33/525442733.db2.gz SXJGWJHFIHSOHA-NRFANRHFSA-N 1 2 495.645 3.929 50 0 JHAALO Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000016263281 525463162 /nfs/dbraw/zinc/46/31/62/525463162.db2.gz DQGQTGXWFWAPSA-JOCHJYFZSA-N 1 2 467.932 3.838 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3c(F)cccc3Cl)[NH+](C)C)CC2)c(C)c1 ZINC000016259232 525518803 /nfs/dbraw/zinc/51/88/03/525518803.db2.gz RQPUZFXUZBKYOR-OAQYLSRUSA-N 1 2 496.048 3.916 50 0 JHAALO CSCC[C@H](NC(=O)NCc1ccccc1C[NH+]1CCOCC1)c1nc2ccccc2[nH]1 ZINC000022423971 525589559 /nfs/dbraw/zinc/58/95/59/525589559.db2.gz LRMKERZZWFGUCX-QFIPXVFZSA-N 1 2 453.612 3.689 50 0 JHAALO C[C@@]1(C(=O)NC2CCCC2)Cn2c(cc3ccccc32)C(=O)N1c1ccc(C[NH+]2CCOCC2)cc1 ZINC000021857273 525789842 /nfs/dbraw/zinc/78/98/42/525789842.db2.gz GJGMKOONIIQBEG-LJAQVGFWSA-N 1 2 486.616 3.951 50 0 JHAALO C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000022792269 526022460 /nfs/dbraw/zinc/02/24/60/526022460.db2.gz HAQUYVBXMUPLIB-OAQYLSRUSA-N 1 2 474.580 3.676 50 0 JHAALO COc1cccc(CO[C@H]2CN(Cc3ccccn3)C(=O)C[N@H+](Cc3ccc4nsnc4c3)C2)c1 ZINC000014741123 526057438 /nfs/dbraw/zinc/05/74/38/526057438.db2.gz IAOZGMPPDKHAHD-HSZRJFAPSA-N 1 2 489.601 3.525 50 0 JHAALO COc1cccc(CO[C@H]2CN(Cc3ccccn3)C(=O)C[N@@H+](Cc3ccc4nsnc4c3)C2)c1 ZINC000014741123 526057449 /nfs/dbraw/zinc/05/74/49/526057449.db2.gz IAOZGMPPDKHAHD-HSZRJFAPSA-N 1 2 489.601 3.525 50 0 JHAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@H]1CCCN(C(=O)Cc2c[nH]c3ccccc23)C1 ZINC000014986553 526101220 /nfs/dbraw/zinc/10/12/20/526101220.db2.gz NYPCANHKCAOOIS-FQEVSTJZSA-N 1 2 479.650 3.639 50 0 JHAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@@H]1CCCN(C(=O)COc2ccccc2Cl)C1 ZINC000014979496 526101655 /nfs/dbraw/zinc/10/16/55/526101655.db2.gz KPJKSDPKUDXSSS-LJQANCHMSA-N 1 2 491.057 3.648 50 0 JHAALO Cc1ccc2c(c1)C[N@@H+](CC(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1)C[C@@H](c1ccsc1)O2 ZINC000014882684 526161941 /nfs/dbraw/zinc/16/19/41/526161941.db2.gz ZJXRXLCOWWLACU-ZCYQVOJMSA-N 1 2 490.629 3.695 50 0 JHAALO Cc1ccc2c(c1)C[N@H+](CC(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1)C[C@@H](c1ccsc1)O2 ZINC000014882684 526161944 /nfs/dbraw/zinc/16/19/44/526161944.db2.gz ZJXRXLCOWWLACU-ZCYQVOJMSA-N 1 2 490.629 3.695 50 0 JHAALO O=C(NCCCn1cc[nH+]c1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1F ZINC000033432107 526287365 /nfs/dbraw/zinc/28/73/65/526287365.db2.gz USAYPIVFVSRCQB-ZHZULCJRSA-N 1 2 471.330 3.762 50 0 JHAALO O=C(NCc1ccc(F)cc1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000036310498 526673105 /nfs/dbraw/zinc/67/31/05/526673105.db2.gz WREPJDZDYMWLIF-HSZRJFAPSA-N 1 2 456.537 3.990 50 0 JHAALO O=C1C(=O)N(C[NH+]2CCC(c3nc4ccccc4s3)CC2)C(=O)N1CCc1cccs1 ZINC000023842780 526954322 /nfs/dbraw/zinc/95/43/22/526954322.db2.gz YJSSAWMDOJEOAC-UHFFFAOYSA-N 1 2 454.577 3.528 50 0 JHAALO O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009783847 527080804 /nfs/dbraw/zinc/08/08/04/527080804.db2.gz QVCJSAHYFPOXTE-UHFFFAOYSA-N 1 2 462.604 3.832 50 0 JHAALO O=C(Cc1ccc(N(Cc2ccccc2)C(=O)c2ccccc2)cc1)NCC[NH+]1CCOCC1 ZINC000034675422 527234931 /nfs/dbraw/zinc/23/49/31/527234931.db2.gz DXWCMUNMCQVPGV-UHFFFAOYSA-N 1 2 457.574 3.525 50 0 JHAALO COC(=O)CCC(=O)Nc1cc(OC)c(OC)cc1Cc1[nH+]ccc2cc(OC)c(OC)cc21 ZINC000002137144 554062363 /nfs/dbraw/zinc/06/23/63/554062363.db2.gz IVXKLEKGIHIHDY-UHFFFAOYSA-N 1 2 468.506 3.752 50 0 biogenic JHAALO CC[NH+]1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2[S@@]3=O)CC1 ZINC000008597542 554602937 /nfs/dbraw/zinc/60/29/37/554602937.db2.gz VJLLSNBTRCVCLX-PGUFJCEWSA-N 1 2 491.588 3.931 50 0 JHAALO C[C@@H](c1nnc(SCC(=O)c2ccc(NS(C)(=O)=O)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000008826146 554715394 /nfs/dbraw/zinc/71/53/94/554715394.db2.gz PLWOWDAOXHCNSA-AWEZNQCLSA-N 1 2 494.042 3.890 50 0 JHAALO CCCc1cc(=O)n2nc(N3CCC(C(=O)NCCC[N@H+](CC)c4cccc(C)c4)CC3)sc2n1 ZINC000008933868 554828462 /nfs/dbraw/zinc/82/84/62/554828462.db2.gz FQRIJLOXKBPEOM-UHFFFAOYSA-N 1 2 496.681 3.661 50 0 JHAALO CCCc1cc(=O)n2nc(N3CCC(C(=O)NCCC[N@@H+](CC)c4cccc(C)c4)CC3)sc2n1 ZINC000008933868 554828463 /nfs/dbraw/zinc/82/84/63/554828463.db2.gz FQRIJLOXKBPEOM-UHFFFAOYSA-N 1 2 496.681 3.661 50 0 JHAALO O=C1CN(CCCn2cc[nH+]c2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc(Cl)cc3)N12 ZINC000008964714 554838761 /nfs/dbraw/zinc/83/87/61/554838761.db2.gz POONDKLWNWJHGN-RDGATRHJSA-N 1 2 473.964 3.793 50 0 biogenic JHAALO O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N[C@H](Cc1[nH]cc[nH+]1)c1ccccc1 ZINC000009112702 554900138 /nfs/dbraw/zinc/90/01/38/554900138.db2.gz ZHROZVWEBWBPGA-XMMPIXPASA-N 1 2 474.586 3.701 50 0 JHAALO CNC(=O)NC(=O)[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)c1ccccc1 ZINC000009126165 554919555 /nfs/dbraw/zinc/91/95/55/554919555.db2.gz CCFRWBNOKILOST-KDOFPFPSSA-N 1 2 473.002 3.832 50 0 JHAALO Cc1[nH+]c2cc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)ccc2n1-c1ccccc1 ZINC000009218259 554987093 /nfs/dbraw/zinc/98/70/93/554987093.db2.gz VEQDYHYEZMSPNM-UHFFFAOYSA-N 1 2 490.585 3.916 50 0 JHAALO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1 ZINC000009254193 555029759 /nfs/dbraw/zinc/02/97/59/555029759.db2.gz RPQUDWAIDUYPQM-LJQANCHMSA-N 1 2 490.633 3.778 50 0 JHAALO Cc1cc2nc(N(CC[NH+](C)C)C(=O)CCS(=O)(=O)c3ccc(F)cc3)sc2cc1C ZINC000009708057 555432842 /nfs/dbraw/zinc/43/28/42/555432842.db2.gz PJTNBRLRPUZCNW-UHFFFAOYSA-N 1 2 463.600 3.811 50 0 JHAALO Cc1ccc(-n2c(SCC(=O)N3CCN(c4cccc[nH+]4)CC3)nnc2-c2cccnc2)c(C)c1 ZINC000009723706 555455556 /nfs/dbraw/zinc/45/55/56/555455556.db2.gz PYJVZFWTUYGTMT-UHFFFAOYSA-N 1 2 485.617 3.782 50 0 JHAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ZINC000009777608 555496178 /nfs/dbraw/zinc/49/61/78/555496178.db2.gz GCPQJVRRROPQEG-MRXNPFEDSA-N 1 2 465.501 3.967 50 0 JHAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ZINC000009777608 555496180 /nfs/dbraw/zinc/49/61/80/555496180.db2.gz GCPQJVRRROPQEG-MRXNPFEDSA-N 1 2 465.501 3.967 50 0 JHAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[N@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000009789040 555506594 /nfs/dbraw/zinc/50/65/94/555506594.db2.gz NNNLJLBNMAQDBR-NRFANRHFSA-N 1 2 495.649 3.565 50 0 JHAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[N@@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000009789040 555506596 /nfs/dbraw/zinc/50/65/96/555506596.db2.gz NNNLJLBNMAQDBR-NRFANRHFSA-N 1 2 495.649 3.565 50 0 JHAALO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000019929663 555546940 /nfs/dbraw/zinc/54/69/40/555546940.db2.gz IEVBMKNJDYSJIN-UHFFFAOYSA-N 1 2 469.538 3.711 50 0 JHAALO O=C([C@@H]1CC12CCN(C(=O)[C@H]1CC(=O)c3ccccc31)CC2)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020149166 555664933 /nfs/dbraw/zinc/66/49/33/555664933.db2.gz KTTZMLDFGDDCMO-SORORRETSA-N 1 2 497.639 3.843 50 0 JHAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4cc(Cl)ccc4C)CC3)c2c1 ZINC000020177499 555683106 /nfs/dbraw/zinc/68/31/06/555683106.db2.gz MIEAHZGQDLEEEC-UHFFFAOYSA-N 1 2 469.969 3.910 50 0 JHAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4ccc(C)cc4Cl)CC3)c2c1 ZINC000020177524 555683165 /nfs/dbraw/zinc/68/31/65/555683165.db2.gz GGKHRUHNQXSYDY-UHFFFAOYSA-N 1 2 469.969 3.910 50 0 JHAALO Cc1ccc(-c2csc3ncn(CC(=O)N[C@@H](C[NH+]4CCOCC4)c4ccccc4)c(=O)c23)cc1 ZINC000014171505 555722525 /nfs/dbraw/zinc/72/25/25/555722525.db2.gz XRGMUTTVVJMWSK-QHCPKHFHSA-N 1 2 488.613 3.623 50 0 JHAALO COCCNC(=O)c1c2c(sc1NC(=O)C[NH+]1CCC(c3nc4ccccc4o3)CC1)CCCC2 ZINC000014183423 555724666 /nfs/dbraw/zinc/72/46/66/555724666.db2.gz KFAXWQCXQXGWIC-UHFFFAOYSA-N 1 2 496.633 3.962 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 ZINC000010656358 555730831 /nfs/dbraw/zinc/73/08/31/555730831.db2.gz YUMCSNGUNWHCAY-NRFANRHFSA-N 1 2 490.988 3.519 50 0 JHAALO O=C(NCC[NH+]1CCOCC1)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1 ZINC000020532349 555802017 /nfs/dbraw/zinc/80/20/17/555802017.db2.gz OYAIGMGOPPTXPZ-UHFFFAOYSA-N 1 2 487.629 3.834 50 0 JHAALO Cc1[nH+]c2ccccc2n1CCC(=O)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2cccnc2)C1 ZINC000014534709 555823197 /nfs/dbraw/zinc/82/31/97/555823197.db2.gz RJAQMPVQMZGSLX-XMMPIXPASA-N 1 2 489.620 3.719 50 0 JHAALO Cn1c([C@@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NCCCn3cc[nH+]c3)c21 ZINC000011789545 555824530 /nfs/dbraw/zinc/82/45/30/555824530.db2.gz HBVUWVUVWCKXFG-QFIPXVFZSA-N 1 2 478.597 3.960 50 0 JHAALO CC(C)N(Cc1[nH+]ccn1C)Cc1c(C(=O)N(C)CCc2ccccc2)nc2sccn21 ZINC000011820315 555831062 /nfs/dbraw/zinc/83/10/62/555831062.db2.gz FJJMKBYNXSKDBK-UHFFFAOYSA-N 1 2 450.612 3.855 50 0 JHAALO O=C1C[N@H+](Cc2c[nH]nc2-c2ccccc2)C[C@H](OCc2ccccc2)CN1Cc1cccnc1 ZINC000014542477 555833344 /nfs/dbraw/zinc/83/33/44/555833344.db2.gz FWUULVKJMHBRRP-SANMLTNESA-N 1 2 467.573 3.902 50 0 JHAALO O=C1C[N@@H+](Cc2c[nH]nc2-c2ccccc2)C[C@H](OCc2ccccc2)CN1Cc1cccnc1 ZINC000014542477 555833348 /nfs/dbraw/zinc/83/33/48/555833348.db2.gz FWUULVKJMHBRRP-SANMLTNESA-N 1 2 467.573 3.902 50 0 JHAALO O=C(Cn1cc[nH+]c1)N1CCC2(C[C@H]2C(=O)NCCC(c2ccccc2)c2ccccc2)CC1 ZINC000014989992 555842298 /nfs/dbraw/zinc/84/22/98/555842298.db2.gz BYXIJESLCFNGKM-VWLOTQADSA-N 1 2 456.590 3.850 50 0 JHAALO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000020645517 555846888 /nfs/dbraw/zinc/84/68/88/555846888.db2.gz XOZVHZIYBBRVLC-GOSISDBHSA-N 1 2 456.999 3.601 50 0 JHAALO CC[N@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000020645517 555846891 /nfs/dbraw/zinc/84/68/91/555846891.db2.gz XOZVHZIYBBRVLC-GOSISDBHSA-N 1 2 456.999 3.601 50 0 JHAALO Cc1cc(-c2ccc(OCC(=O)NC[C@@H]3CCCO3)c(C[NH+]3CCOCC3)c2)c2ccccc2n1 ZINC000015006390 555850831 /nfs/dbraw/zinc/85/08/31/555850831.db2.gz BJIIIPDRZYMTAE-QHCPKHFHSA-N 1 2 475.589 3.716 50 0 JHAALO O=C(CSc1ccccc1)Nc1cnn(CC(=O)N[C@@H](CCn2cc[nH+]c2)c2ccccc2)c1 ZINC000011911603 555859518 /nfs/dbraw/zinc/85/95/18/555859518.db2.gz DCMQYGOMTQCYTK-QHCPKHFHSA-N 1 2 474.590 3.758 50 0 JHAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccs1)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000015548707 555915092 /nfs/dbraw/zinc/91/50/92/555915092.db2.gz BDXLKEGTKRRHGT-NRFANRHFSA-N 1 2 465.522 3.929 50 0 JHAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccs1)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000015548707 555915096 /nfs/dbraw/zinc/91/50/96/555915096.db2.gz BDXLKEGTKRRHGT-NRFANRHFSA-N 1 2 465.522 3.929 50 0 JHAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000012172189 555934041 /nfs/dbraw/zinc/93/40/41/555934041.db2.gz FAUZTUANYHRPBL-UHFFFAOYSA-N 1 2 457.509 3.840 50 0 JHAALO Cc1nn(-c2ccc(C)cc2)c(-n2cccc2)c1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015681502 555950522 /nfs/dbraw/zinc/95/05/22/555950522.db2.gz RQYRWTYDDQSVPB-UHFFFAOYSA-N 1 2 483.572 3.967 50 0 JHAALO COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000022851469 555957908 /nfs/dbraw/zinc/95/79/08/555957908.db2.gz WDFKKHNNOXFTJQ-XMMPIXPASA-N 1 2 477.536 3.856 50 0 JHAALO COc1ccc([C@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000022875353 555963255 /nfs/dbraw/zinc/96/32/55/555963255.db2.gz CBOKKGOQVGRUGH-JOCHJYFZSA-N 1 2 479.606 3.729 50 0 JHAALO C[C@H](NC(=O)[C@H](C)[NH+]1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1ccccc1 ZINC000022912791 555968561 /nfs/dbraw/zinc/96/85/61/555968561.db2.gz KXXCKOWWJASKJT-ROUUACIJSA-N 1 2 462.516 3.527 50 0 JHAALO CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)cc1 ZINC000015728941 555969097 /nfs/dbraw/zinc/96/90/97/555969097.db2.gz LTRFWKOAXUYTML-UHFFFAOYSA-N 1 2 470.620 3.594 50 0 JHAALO CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)cc1 ZINC000015728941 555969099 /nfs/dbraw/zinc/96/90/99/555969099.db2.gz LTRFWKOAXUYTML-UHFFFAOYSA-N 1 2 470.620 3.594 50 0 JHAALO C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CN1CC[NH+](Cc3nc4ccccc4s3)CC1)C2=O ZINC000022919507 555973291 /nfs/dbraw/zinc/97/32/91/555973291.db2.gz FVXVIZWGFXWYDB-XDHUDOTRSA-N 1 2 455.628 3.508 50 0 JHAALO O=C(c1ccc2c(c1)OCCO2)N(CCC[NH+]1CCOCC1)c1nc2c(cc(F)cc2F)s1 ZINC000022997773 555997695 /nfs/dbraw/zinc/99/76/95/555997695.db2.gz SSXMNNDFENMRIZ-UHFFFAOYSA-N 1 2 475.517 3.715 50 0 JHAALO Cc1cccc(CC(=O)N2CCC3(C[C@H]3C(=O)N3CC[NH+](Cc4cccc(F)c4)CC3)CC2)c1 ZINC000023130279 556019194 /nfs/dbraw/zinc/01/91/94/556019194.db2.gz RFAIGSZJZDQURJ-VWLOTQADSA-N 1 2 463.597 3.650 50 0 JHAALO Cc1ccc(CNC(=O)C(=O)N[C@H](C)[C@H](c2cccs2)[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000023181292 556027914 /nfs/dbraw/zinc/02/79/14/556027914.db2.gz RELLPZMESAZHJA-CJFMBICVSA-N 1 2 494.636 3.880 50 0 JHAALO CN1CC[NH+](Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000023358792 556049038 /nfs/dbraw/zinc/04/90/38/556049038.db2.gz OUUUSJHRFPNGEM-UHFFFAOYSA-N 1 2 491.563 3.664 50 0 JHAALO O=C(c1cccnc1Cl)N1CC[NH+](Cc2cccc(-c3noc(-c4cccnc4)n3)c2)CC1 ZINC000023458140 556070236 /nfs/dbraw/zinc/07/02/36/556070236.db2.gz ZENXNCRJPZSFIK-UHFFFAOYSA-N 1 2 460.925 3.805 50 0 JHAALO CCCCCn1nc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(OC)cc2)c2ccccc2c1=O ZINC000012582175 556079764 /nfs/dbraw/zinc/07/97/64/556079764.db2.gz UOVSLIUKGJSOKV-JOCHJYFZSA-N 1 2 459.550 3.848 50 0 JHAALO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3C[NH+]3CCOCC3)c2)cc1 ZINC000023956466 556105231 /nfs/dbraw/zinc/10/52/31/556105231.db2.gz KDAMFFDHYXYMEQ-UHFFFAOYSA-N 1 2 479.602 3.558 50 0 JHAALO C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(C[NH+]2CCC(c3nc4ccccc4s3)CC2)C1=O ZINC000023956673 556105567 /nfs/dbraw/zinc/10/55/67/556105567.db2.gz IJWRETJUUDBRHA-VWLOTQADSA-N 1 2 478.574 3.672 50 0 JHAALO O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccccc1C[NH+]1CCOCC1)OCc1ccccc1 ZINC000012737299 556106087 /nfs/dbraw/zinc/10/60/87/556106087.db2.gz WDRGGKZWLOMZJC-HHHXNRCGSA-N 1 2 487.600 3.673 50 0 JHAALO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)c2)cc1 ZINC000023967820 556107488 /nfs/dbraw/zinc/10/74/88/556107488.db2.gz PKMGVYDPVXGVNL-UHFFFAOYSA-N 1 2 495.601 3.971 50 0 JHAALO O=C(Cn1c(=O)oc2ccccc21)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000024132405 556122693 /nfs/dbraw/zinc/12/26/93/556122693.db2.gz LQPLHOBRIYTZNQ-UHFFFAOYSA-N 1 2 463.484 3.807 50 0 JHAALO Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000024497485 556132775 /nfs/dbraw/zinc/13/27/75/556132775.db2.gz WMACTWBMUCIFGJ-UHFFFAOYSA-N 1 2 471.561 3.505 50 0 JHAALO Cc1cccc2c(=O)n(CCCC(=O)N3CC[NH+](Cc4ccc(C(F)(F)F)cc4)CC3)cnc12 ZINC000024618884 556142938 /nfs/dbraw/zinc/14/29/38/556142938.db2.gz KXQVHIUEBCXBKD-UHFFFAOYSA-N 1 2 472.511 3.848 50 0 JHAALO CCCN1C(=O)C(c2c(C)[nH]n(-c3ccc(Cl)c(Cl)c3)c2=O)=C([n+]2ccccc2)C1=O ZINC000016570921 556143346 /nfs/dbraw/zinc/14/33/46/556143346.db2.gz FWEWBZQECATAEB-UHFFFAOYSA-O 1 2 458.325 3.628 50 0 JHAALO COc1ccc(Nc2nnc(SCC(=O)NCc3ccccc3C[NH+]3CCOCC3)s2)cc1 ZINC000024746561 556148111 /nfs/dbraw/zinc/14/81/11/556148111.db2.gz RIIWEFLVKZKNQB-UHFFFAOYSA-N 1 2 485.635 3.531 50 0 JHAALO O=C(CSc1nnc(COc2ccccc2Cl)o1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000012946938 556158021 /nfs/dbraw/zinc/15/80/21/556158021.db2.gz CYBWGJOUHXNGPO-UHFFFAOYSA-N 1 2 488.997 3.543 50 0 JHAALO CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2C2CC2)c1 ZINC000024970699 556165944 /nfs/dbraw/zinc/16/59/44/556165944.db2.gz UPXKIOSXNWAGCX-HSZRJFAPSA-N 1 2 477.652 3.735 50 0 JHAALO CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[N@H+]2CCc3sccc3[C@H]2C2CC2)c1 ZINC000024970699 556165948 /nfs/dbraw/zinc/16/59/48/556165948.db2.gz UPXKIOSXNWAGCX-HSZRJFAPSA-N 1 2 477.652 3.735 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000012976085 556168858 /nfs/dbraw/zinc/16/88/58/556168858.db2.gz DQCHFXJAUWPIPB-DEOSSOPVSA-N 1 2 469.632 3.893 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000012976085 556168861 /nfs/dbraw/zinc/16/88/61/556168861.db2.gz DQCHFXJAUWPIPB-DEOSSOPVSA-N 1 2 469.632 3.893 50 0 JHAALO COCCn1c2ccc(Cl)cc2nc1SCC(=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000024991815 556170878 /nfs/dbraw/zinc/17/08/78/556170878.db2.gz OCPNODKKQPGYRA-UHFFFAOYSA-N 1 2 489.041 3.651 50 0 JHAALO COc1ccc(Cn2c(C)cc(O)c([C@H](c3ccccn3)[NH+]3CCN(c4ccccn4)CC3)c2=O)cc1 ZINC000016993477 556197595 /nfs/dbraw/zinc/19/75/95/556197595.db2.gz OHWPSMNBNUXZSY-NDEPHWFRSA-N 1 2 497.599 3.621 50 0 JHAALO O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1cccc(Cn2cc[nH+]c2)c1 ZINC000025177661 556202538 /nfs/dbraw/zinc/20/25/38/556202538.db2.gz PUPHHKXFJVJXOW-UHFFFAOYSA-N 1 2 467.323 3.709 50 0 JHAALO CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000025520953 556219064 /nfs/dbraw/zinc/21/90/64/556219064.db2.gz ZQARLSGAXHWRNN-UUOWRZLLSA-N 1 2 485.028 3.704 50 0 JHAALO CC[N@H+](CCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)c1ccccc1 ZINC000025575999 556222869 /nfs/dbraw/zinc/22/28/69/556222869.db2.gz WKZNRDAWKJZFRW-QGZVFWFLSA-N 1 2 456.033 3.587 50 0 JHAALO CC[N@@H+](CCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)c1ccccc1 ZINC000025575999 556222870 /nfs/dbraw/zinc/22/28/70/556222870.db2.gz WKZNRDAWKJZFRW-QGZVFWFLSA-N 1 2 456.033 3.587 50 0 JHAALO C[N@H+](CCOc1ccc(Br)cc1)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O ZINC000025748351 556232206 /nfs/dbraw/zinc/23/22/06/556232206.db2.gz DDLRFGLDWJFBCJ-HXUWFJFHSA-N 1 2 466.763 3.838 50 0 JHAALO C[N@@H+](CCOc1ccc(Br)cc1)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O ZINC000025748351 556232210 /nfs/dbraw/zinc/23/22/10/556232210.db2.gz DDLRFGLDWJFBCJ-HXUWFJFHSA-N 1 2 466.763 3.838 50 0 JHAALO O=C(NCCc1cn2ccccc2[nH+]1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000026287486 556251391 /nfs/dbraw/zinc/25/13/91/556251391.db2.gz MAIGFVKKJIHVAK-UHFFFAOYSA-N 1 2 466.895 3.866 50 0 JHAALO COc1ccc2c(C)c(CCC(=O)N3CCN(c4cc(C)[nH+]c(C(C)C)n4)CC3)c(=O)oc2c1 ZINC000027161638 556274799 /nfs/dbraw/zinc/27/47/99/556274799.db2.gz NXWIGDWHZLLBCW-UHFFFAOYSA-N 1 2 464.566 3.613 50 0 JHAALO COc1cc(OC)c(N2C[C@H](C(=O)N[C@@H](C)c3ccc(-n4cc[nH+]c4)cc3)CC2=O)cc1Cl ZINC000018047995 556280211 /nfs/dbraw/zinc/28/02/11/556280211.db2.gz LMPAARUPTGHFKP-DOTOQJQBSA-N 1 2 468.941 3.773 50 0 JHAALO CC1CC[NH+](Cc2nc3sc4c(c3c(=O)n2CC(=O)N2CCc3ccccc32)CCC4)CC1 ZINC000013100884 556300727 /nfs/dbraw/zinc/30/07/27/556300727.db2.gz BLBCFPQRBGJHFY-UHFFFAOYSA-N 1 2 462.619 3.768 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1OC ZINC000013121099 556335788 /nfs/dbraw/zinc/33/57/88/556335788.db2.gz YDNZQXZCTDCMBX-UHFFFAOYSA-N 1 2 454.958 3.809 50 0 JHAALO Cn1c(C(=O)N2CCC3(C[C@H]3C(=O)N3CC[NH+](Cc4cccc(F)c4)CC3)CC2)cc2ccccc21 ZINC000019300699 556339451 /nfs/dbraw/zinc/33/94/51/556339451.db2.gz LYHJIAHGXWXBHO-DEOSSOPVSA-N 1 2 488.607 3.904 50 0 JHAALO Cc1c(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cnn1-c1cccc(C(F)(F)F)c1 ZINC000029518872 556353107 /nfs/dbraw/zinc/35/31/07/556353107.db2.gz RCQDACCMXOSXLC-UHFFFAOYSA-N 1 2 472.467 3.886 50 0 JHAALO O=S(=O)(c1ccc(Br)s1)N1CC[NH+](Cc2cccc3cccnc32)CC1 ZINC000031586208 556400021 /nfs/dbraw/zinc/40/00/21/556400021.db2.gz OECAYXODVDNTGW-UHFFFAOYSA-N 1 2 452.399 3.565 50 0 JHAALO COc1cc2c(cc1OC)-c1c(c(C(=O)N3CC[NH+](C)CC3)nn1-c1ccc(Cl)cc1)C2 ZINC000031808923 556405845 /nfs/dbraw/zinc/40/58/45/556405845.db2.gz AVEDZYAUCCIYTK-UHFFFAOYSA-N 1 2 452.942 3.502 50 0 JHAALO Cc1[nH+]cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1-c1nc(-c2ccc(F)cc2)cs1 ZINC000032615868 556450635 /nfs/dbraw/zinc/45/06/35/556450635.db2.gz OYAJXKQDRBSABK-UHFFFAOYSA-N 1 2 485.566 3.946 50 0 JHAALO CCc1nn2c(nc(C[N@@H+]3CCc4cc(OC)c(OC)cc4[C@H]3c3cccs3)cc2=O)s1 ZINC000032753362 556485774 /nfs/dbraw/zinc/48/57/74/556485774.db2.gz CTDHMJMBDACRRR-QFIPXVFZSA-N 1 2 468.604 3.940 50 0 JHAALO CCc1nn2c(nc(C[N@H+]3CCc4cc(OC)c(OC)cc4[C@H]3c3cccs3)cc2=O)s1 ZINC000032753362 556485777 /nfs/dbraw/zinc/48/57/77/556485777.db2.gz CTDHMJMBDACRRR-QFIPXVFZSA-N 1 2 468.604 3.940 50 0 JHAALO COc1ccccc1[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1[nH+]ccn1C ZINC000032842403 556508398 /nfs/dbraw/zinc/50/83/98/556508398.db2.gz ROSSRHNQQKCVJF-BTYIYWSLSA-N 1 2 472.467 3.706 50 0 JHAALO Cc1ccccc1Cn1c(C[NH+](Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000057010837 569593831 /nfs/dbraw/zinc/59/38/31/569593831.db2.gz FNPFNKHBRHZYAG-UHFFFAOYSA-N 1 2 493.611 3.993 50 0 JHAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2 ZINC000008719246 569597424 /nfs/dbraw/zinc/59/74/24/569597424.db2.gz ACTZXIGMHBQZCT-UHFFFAOYSA-N 1 2 465.579 3.772 50 0 JHAALO C[C@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000008720698 569598211 /nfs/dbraw/zinc/59/82/11/569598211.db2.gz ARIHINHFUPWRIV-INIZCTEOSA-N 1 2 482.585 3.611 50 0 JHAALO COC(=O)C1C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000057415078 569600349 /nfs/dbraw/zinc/60/03/49/569600349.db2.gz XAZFVNRNYGKSKD-HSZRJFAPSA-N 1 2 468.985 3.560 50 0 JHAALO Cc1cc(C)c(NC(=O)CNC(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c(C)c1 ZINC000008725970 569600609 /nfs/dbraw/zinc/60/06/09/569600609.db2.gz DQMKNEHUSCMPDB-UHFFFAOYSA-N 1 2 492.649 3.635 50 0 JHAALO CCc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(Cl)cc4)CC3)C2C(=O)OC)cc1 ZINC000057415270 569600663 /nfs/dbraw/zinc/60/06/63/569600663.db2.gz QYVFAPACMWKJTB-HSZRJFAPSA-N 1 2 468.985 3.506 50 0 JHAALO COc1ccc(CNC(=O)[C@@H](C)Sc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)cc1 ZINC000008728324 569601373 /nfs/dbraw/zinc/60/13/73/569601373.db2.gz KXRPFNPGVFMUNW-GOSISDBHSA-N 1 2 451.596 3.669 50 0 JHAALO C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1ccc(-n2cc[nH+]c2)cc1 ZINC000033026614 569621289 /nfs/dbraw/zinc/62/12/89/569621289.db2.gz VCCWPTVUFKAJCI-NTKDMRAZSA-N 1 2 492.576 3.778 50 0 JHAALO Cc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(c2cccc(C)c2)C1=O ZINC000033698266 569631071 /nfs/dbraw/zinc/63/10/71/569631071.db2.gz LAHGTBRFVZJJFN-UHFFFAOYSA-O 1 2 451.506 3.732 50 0 JHAALO Cc1cccc(-n2c(=O)c3ccc(C(=O)N4CCN(c5cccc[nH+]5)CC4)cc3nc2N2CCCC2)c1 ZINC000064819439 569635783 /nfs/dbraw/zinc/63/57/83/569635783.db2.gz TXVOCZMQMWDPIY-UHFFFAOYSA-N 1 2 494.599 3.652 50 0 JHAALO CC[C@H](C)N(C[C@H]1C[N@H+](Cc2ccc(OC)cc2OC)CCO1)C(=O)c1ccc2c(c1)OCO2 ZINC000034687144 569645419 /nfs/dbraw/zinc/64/54/19/569645419.db2.gz GHTPSOULXXMODC-PGRDOPGGSA-N 1 2 470.566 3.574 50 0 JHAALO CC[C@H](C)N(C[C@H]1C[N@@H+](Cc2ccc(OC)cc2OC)CCO1)C(=O)c1ccc2c(c1)OCO2 ZINC000034687144 569645420 /nfs/dbraw/zinc/64/54/20/569645420.db2.gz GHTPSOULXXMODC-PGRDOPGGSA-N 1 2 470.566 3.574 50 0 JHAALO O=C(CC[C@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1)N1CCN(c2ccc(F)cc2)CC1 ZINC000065245289 569669828 /nfs/dbraw/zinc/66/98/28/569669828.db2.gz VZDKLUMLOLHMSW-LJQANCHMSA-N 1 2 452.578 3.535 50 0 JHAALO O=C(CC[C@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1)N1CCN(c2ccc(F)cc2)CC1 ZINC000065245289 569669829 /nfs/dbraw/zinc/66/98/29/569669829.db2.gz VZDKLUMLOLHMSW-LJQANCHMSA-N 1 2 452.578 3.535 50 0 JHAALO COc1cc(OC)cc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cccc(F)c3)CC2)c1 ZINC000034914354 569671730 /nfs/dbraw/zinc/67/17/30/569671730.db2.gz CXKSLEUYFRZORL-UHFFFAOYSA-N 1 2 464.541 3.803 50 0 JHAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)C3CC3)CC2)c2ccc(Cl)cc2)cc1 ZINC000034915505 569671762 /nfs/dbraw/zinc/67/17/62/569671762.db2.gz CPVUFFUNODWBBN-HSZRJFAPSA-N 1 2 456.970 3.939 50 0 JHAALO Cc1nn(-c2ccccc2)c2nc(N3CCC[C@@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C3)sc12 ZINC000065305667 569672068 /nfs/dbraw/zinc/67/20/68/569672068.db2.gz KOJBCGQBQOCMCU-HXUWFJFHSA-N 1 2 487.633 3.751 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccccc1Cl ZINC000067204996 569677679 /nfs/dbraw/zinc/67/76/79/569677679.db2.gz YOXPVTQVDMNBRK-DEOSSOPVSA-N 1 2 483.012 3.950 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3cccc(Cl)c3)CC2)=NC(=O)N[C@H]1c1ccc(CC)cc1 ZINC000067205238 569677881 /nfs/dbraw/zinc/67/78/81/569677881.db2.gz UIEDGMXBPIWLKJ-DEOSSOPVSA-N 1 2 483.012 3.896 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)N[C@@H](C)CCc3ccccc3)[nH]c(=O)c2C1 ZINC000067291350 569685538 /nfs/dbraw/zinc/68/55/38/569685538.db2.gz YPSLEBTUDSDLJU-IBGZPJMESA-N 1 2 492.645 3.979 50 0 JHAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)N[C@@H](C)CCc3ccccc3)[nH]c(=O)c2C1 ZINC000067291350 569685539 /nfs/dbraw/zinc/68/55/39/569685539.db2.gz YPSLEBTUDSDLJU-IBGZPJMESA-N 1 2 492.645 3.979 50 0 JHAALO CCc1ccccc1NC(=O)C[NH+]1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2 ZINC000067317526 569686699 /nfs/dbraw/zinc/68/66/99/569686699.db2.gz RVVOFSMODUMFKL-UHFFFAOYSA-N 1 2 462.472 3.860 50 0 JHAALO CCc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4cc(Cl)ccc4C)CC3)C2C(=O)OC)cc1 ZINC000067689660 569689936 /nfs/dbraw/zinc/68/99/36/569689936.db2.gz YDSDKCUHUJBPBV-XMMPIXPASA-N 1 2 483.012 3.814 50 0 JHAALO COc1ccc(CNC(=O)C[N@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)c(OC)c1 ZINC000035403680 569691288 /nfs/dbraw/zinc/69/12/88/569691288.db2.gz AVERJEBAQPOXGG-UHFFFAOYSA-N 1 2 460.578 3.912 50 0 JHAALO COc1ccc(CNC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)c(OC)c1 ZINC000035403680 569691289 /nfs/dbraw/zinc/69/12/89/569691289.db2.gz AVERJEBAQPOXGG-UHFFFAOYSA-N 1 2 460.578 3.912 50 0 JHAALO C[C@@H](O)C[NH+](CC(=O)N(C)C(C)(C)Cc1ccccc1)CC(=O)N(C)C(C)(C)Cc1ccccc1 ZINC000071770956 569697800 /nfs/dbraw/zinc/69/78/00/569697800.db2.gz ZQLUWDAENKBANH-HSZRJFAPSA-N 1 2 481.681 3.629 50 0 JHAALO Cn1nc(-c2ccc(S(=O)(=O)N3CC[NH+](CCc4ccccc4)CC3)s2)cc1C(F)(F)F ZINC000035600986 569705388 /nfs/dbraw/zinc/70/53/88/569705388.db2.gz YFLXYKYBOQSFBV-UHFFFAOYSA-N 1 2 484.569 3.716 50 0 JHAALO O=C(CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)c1ccc(Cl)cc1 ZINC000095011319 569721623 /nfs/dbraw/zinc/72/16/23/569721623.db2.gz AWDCJFHYBSNKEE-UHFFFAOYSA-N 1 2 461.949 3.590 50 0 aggregator JHAALO Cc1cccc(Cn2c(C(=O)NCC[NH+]3CCOCC3)cc3cc(NC(=O)c4ccco4)ccc32)c1 ZINC000095551913 569727737 /nfs/dbraw/zinc/72/77/37/569727737.db2.gz LLHMFJDFFRCGQC-UHFFFAOYSA-N 1 2 486.572 3.905 50 0 JHAALO O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc2[nH]c(CCc3ccccc3)[nH+]c2c1 ZINC000096115114 569734014 /nfs/dbraw/zinc/73/40/14/569734014.db2.gz UCRQBDNKXIRZBO-QFIPXVFZSA-N 1 2 467.529 3.818 50 0 biogenic JHAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(C)cc3)CC2)N(Cc2ccccc2)C1=O ZINC000036027424 569750917 /nfs/dbraw/zinc/75/09/17/569750917.db2.gz BIJVZCCVDAYJBQ-NFBKMPQASA-N 1 2 455.624 3.523 50 0 JHAALO CC[C@H](C)[C@H]1[NH2+]C2(CCN(C(=O)Nc3cccc(F)c3)CC2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000036028938 569751147 /nfs/dbraw/zinc/75/11/47/569751147.db2.gz GJGVOQYGHVKLMX-GAJHUEQPSA-N 1 2 482.556 3.925 50 0 JHAALO CC(C)C[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(CC2CC2)C1=O ZINC000036038466 569752457 /nfs/dbraw/zinc/75/24/57/569752457.db2.gz VILBIBFIYXMSJU-IBGZPJMESA-N 1 2 474.454 3.731 50 0 JHAALO COCCNC(=O)c1ccc(CSc2nc(N3CCN(c4ccccc4F)CC3)cc(C)[nH+]2)o1 ZINC000036038901 569752512 /nfs/dbraw/zinc/75/25/12/569752512.db2.gz XIPCCDRFOYYNPX-UHFFFAOYSA-N 1 2 485.585 3.512 50 0 JHAALO COc1cccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2CNS(=O)(=O)c2ccccc2)c1 ZINC000036040832 569753527 /nfs/dbraw/zinc/75/35/27/569753527.db2.gz BNMJZUOGPHOXSD-DEOSSOPVSA-N 1 2 482.602 3.790 50 0 JHAALO COc1cccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2CNS(=O)(=O)c2ccccc2)c1 ZINC000036040832 569753528 /nfs/dbraw/zinc/75/35/28/569753528.db2.gz BNMJZUOGPHOXSD-DEOSSOPVSA-N 1 2 482.602 3.790 50 0 JHAALO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC(Nc4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000100189020 569755053 /nfs/dbraw/zinc/75/50/53/569755053.db2.gz DXQLJVWDBKADBC-NRFANRHFSA-N 1 2 455.942 3.725 50 0 JHAALO COc1ccccc1CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1 ZINC000036310644 569759353 /nfs/dbraw/zinc/75/93/53/569759353.db2.gz HBBXRUVSKCYKNF-VWLOTQADSA-N 1 2 464.610 3.762 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccc(OC)c3)C[C@@H]2c2ccccc2F)CC1 ZINC000036341524 569764739 /nfs/dbraw/zinc/76/47/39/569764739.db2.gz KVIGUJUYXGJDHY-XMMPIXPASA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccccc3F)C[C@H]2c2ccc3c(c2)OCO3)CC1 ZINC000036341825 569764808 /nfs/dbraw/zinc/76/48/08/569764808.db2.gz LICXWRNDOZSNJJ-QFIPXVFZSA-N 1 2 481.524 3.507 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccccc3Cl)C[C@@H]2c2cccn2C)CC1 ZINC000036341931 569764945 /nfs/dbraw/zinc/76/49/45/569764945.db2.gz IRHUQWWCQNFMDQ-JOCHJYFZSA-N 1 2 456.974 3.631 50 0 JHAALO COc1cc2c(cc1OC)-c1c(c(C(=O)N3CC[NH+](C)CC3)nn1-c1ccccc1Cl)C2 ZINC000036354213 569771643 /nfs/dbraw/zinc/77/16/43/569771643.db2.gz SQLBHYUFCXYXPB-UHFFFAOYSA-N 1 2 452.942 3.502 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)N1CC(=O)Nc3ccccc31)CC2 ZINC000036447685 569776122 /nfs/dbraw/zinc/77/61/22/569776122.db2.gz WCTUTILUTKUSMZ-MHZLTWQESA-N 1 2 457.530 3.637 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)N1CC(=O)Nc3ccccc31)CC2 ZINC000036447685 569776123 /nfs/dbraw/zinc/77/61/23/569776123.db2.gz WCTUTILUTKUSMZ-MHZLTWQESA-N 1 2 457.530 3.637 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)N1CC(=O)Nc3ccccc31)CC2 ZINC000036451005 569776185 /nfs/dbraw/zinc/77/61/85/569776185.db2.gz SLYBHHLEAVVIMC-VWLOTQADSA-N 1 2 463.559 3.698 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)N1CC(=O)Nc3ccccc31)CC2 ZINC000036451005 569776186 /nfs/dbraw/zinc/77/61/86/569776186.db2.gz SLYBHHLEAVVIMC-VWLOTQADSA-N 1 2 463.559 3.698 50 0 JHAALO COc1ccccc1N1CC[NH+](Cc2cc(=O)n3nc(-c4ccc(C(C)(C)C)cc4)[nH]c3n2)CC1 ZINC000101747787 569803590 /nfs/dbraw/zinc/80/35/90/569803590.db2.gz YEWJLKKIDOMUEE-UHFFFAOYSA-N 1 2 472.593 3.713 50 0 JHAALO Cc1cc2[nH+]cn(CCCC(=O)N3CCN(CC(=O)Nc4ccccc4Cl)CC3)c2cc1C ZINC000040135207 569817233 /nfs/dbraw/zinc/81/72/33/569817233.db2.gz WVBLZZRTKWBMRC-UHFFFAOYSA-N 1 2 468.001 3.870 50 0 JHAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(Cl)c2C)C1 ZINC000049693994 569849997 /nfs/dbraw/zinc/84/99/97/569849997.db2.gz YNVMQQMXCFFCKD-TYZQSYOASA-N 1 2 466.991 3.517 50 0 JHAALO CC(C)c1ccc(N2C(=O)N[C@H](CCC(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3)C2=O)cc1 ZINC000252508039 570082528 /nfs/dbraw/zinc/08/25/28/570082528.db2.gz XAYANRUIKXOJOL-FYYLOGMGSA-N 1 2 459.550 3.859 50 0 JHAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1)c1ccc2cc[nH]c2c1 ZINC000263615391 570172779 /nfs/dbraw/zinc/17/27/79/570172779.db2.gz CDGFIAKNVMJUER-RUZDIDTESA-N 1 2 474.540 3.564 50 0 JHAALO CC[NH+]1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c(Cl)cc2Cl)CC1 ZINC000003215612 194240600 /nfs/dbraw/zinc/24/06/00/194240600.db2.gz IEWDRGYGYIKUTR-UHFFFAOYSA-N 1 2 460.358 3.711 50 0 JHAALO COc1ccc([C@@H]2[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)CC(=O)N2c2ccc(OC)cc2)cc1 ZINC000004099886 194377225 /nfs/dbraw/zinc/37/72/25/194377225.db2.gz IYRCXLWZCHNFHI-SHQCIBLASA-N 1 2 486.572 3.542 50 0 JHAALO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(F)cc2)cc1 ZINC000009219897 194605116 /nfs/dbraw/zinc/60/51/16/194605116.db2.gz GDXXDFYPOIOBRL-QHCPKHFHSA-N 1 2 478.549 3.904 50 0 JHAALO O=C(NC[C@@H]([C@H]1CCOC1)[NH+]1CCOCC1)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 ZINC000012756200 195108615 /nfs/dbraw/zinc/10/86/15/195108615.db2.gz MLIAAGDTCCVTNA-CPJSRVTESA-N 1 2 480.996 3.660 50 0 JHAALO Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](C[NH+]3CCOCC3)c3ccccc3)c2)cc1 ZINC000012762328 195111417 /nfs/dbraw/zinc/11/14/17/195111417.db2.gz QQZNOEMYZXGXSQ-AREMUKBSSA-N 1 2 493.629 3.623 50 0 JHAALO NC(=O)c1c2c(sc1NC(=O)C[N@@H+]1CCC[C@H]1c1ccc3c(c1)OCCCO3)CCCC2 ZINC000012762716 195111727 /nfs/dbraw/zinc/11/17/27/195111727.db2.gz BNJZMHHUBGRDFR-KRWDZBQOSA-N 1 2 455.580 3.663 50 0 JHAALO NC(=O)c1c2c(sc1NC(=O)C[N@H+]1CCC[C@H]1c1ccc3c(c1)OCCCO3)CCCC2 ZINC000012762716 195111729 /nfs/dbraw/zinc/11/17/29/195111729.db2.gz BNJZMHHUBGRDFR-KRWDZBQOSA-N 1 2 455.580 3.663 50 0 JHAALO CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3)CC2)cc1 ZINC000012824850 195150814 /nfs/dbraw/zinc/15/08/14/195150814.db2.gz UBIFCYLCNPTOMO-DEOSSOPVSA-N 1 2 480.634 3.850 50 0 JHAALO C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O ZINC000012850229 195154127 /nfs/dbraw/zinc/15/41/27/195154127.db2.gz ZCZVSYDOHLGCSR-MYYSRTQBSA-N 1 2 464.547 3.629 50 0 JHAALO C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O ZINC000012850229 195154131 /nfs/dbraw/zinc/15/41/31/195154131.db2.gz ZCZVSYDOHLGCSR-MYYSRTQBSA-N 1 2 464.547 3.629 50 0 JHAALO O=C(NCCc1nnc2n1CC[N@@H+](C/C(Cl)=C/c1ccccc1)CC2)c1ccc(F)cc1 ZINC000020906001 195244995 /nfs/dbraw/zinc/24/49/95/195244995.db2.gz GYPAECMZJVRARI-SILNSSARSA-N 1 2 453.949 3.528 50 0 JHAALO O=C(NCCc1nnc2n1CC[N@H+](C/C(Cl)=C/c1ccccc1)CC2)c1ccc(F)cc1 ZINC000020906001 195244997 /nfs/dbraw/zinc/24/49/97/195244997.db2.gz GYPAECMZJVRARI-SILNSSARSA-N 1 2 453.949 3.528 50 0 JHAALO COc1cc(Nc2ncc3c(n2)CC[N@@H+](Cc2cc(OC)c(OC)c(OC)c2)C3)cc(OC)c1 ZINC000021038731 195270400 /nfs/dbraw/zinc/27/04/00/195270400.db2.gz WVNIHDDSCWPHRG-UHFFFAOYSA-N 1 2 466.538 3.822 50 0 JHAALO COc1cc(Nc2ncc3c(n2)CC[N@H+](Cc2cc(OC)c(OC)c(OC)c2)C3)cc(OC)c1 ZINC000021038731 195270401 /nfs/dbraw/zinc/27/04/01/195270401.db2.gz WVNIHDDSCWPHRG-UHFFFAOYSA-N 1 2 466.538 3.822 50 0 JHAALO C[N@H+](CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)Cc1cnn(-c2ccccc2)c1 ZINC000021319348 195293960 /nfs/dbraw/zinc/29/39/60/195293960.db2.gz BRSPYNVOTBSHNC-FQEVSTJZSA-N 1 2 457.456 3.610 50 0 JHAALO C[N@@H+](CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)Cc1cnn(-c2ccccc2)c1 ZINC000021319348 195293962 /nfs/dbraw/zinc/29/39/62/195293962.db2.gz BRSPYNVOTBSHNC-FQEVSTJZSA-N 1 2 457.456 3.610 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3)CC2)=NC(=O)N[C@H]1c1ccc(CC)cc1 ZINC000057478444 195343728 /nfs/dbraw/zinc/34/37/28/195343728.db2.gz PNFGLWRIZMCVHR-VWLOTQADSA-N 1 2 462.594 3.551 50 0 JHAALO 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COc1ccc(-c2noc(C[N@H+]3CCC[C@H](C(=O)Nc4cccc(C(C)=O)c4)C3)n2)cc1OC ZINC000009225991 554998635 /nfs/dbraw/zinc/99/86/35/554998635.db2.gz VDAXMAWQQJWKML-IBGZPJMESA-N 1 2 464.522 3.807 50 0 JHAALO C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009337947 555105727 /nfs/dbraw/zinc/10/57/27/555105727.db2.gz MJDFAGVPOBXDIB-MYUZEXMDSA-N 1 2 467.529 3.670 50 0 JHAALO CCCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000009435295 555206289 /nfs/dbraw/zinc/20/62/89/555206289.db2.gz WBDYSAAOWBCRKU-UHFFFAOYSA-N 1 2 487.597 3.534 50 0 JHAALO CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(N(CC)CC(=O)NC(C)(C)C)c2c1C ZINC000009466413 555242227 /nfs/dbraw/zinc/24/22/27/555242227.db2.gz RXBCJCSDJRKKQX-UHFFFAOYSA-N 1 2 475.659 3.903 50 0 JHAALO COc1ccc(CCNc2nc3n[nH]c(N)c3c3c2C[N@@H+](C2CCCCC2)CC3)cc1OC ZINC000009488510 555263618 /nfs/dbraw/zinc/26/36/18/555263618.db2.gz STPSBKOESYKTND-UHFFFAOYSA-N 1 2 450.587 3.903 50 0 JHAALO COc1ccc(CCNc2nc3n[nH]c(N)c3c3c2C[N@H+](C2CCCCC2)CC3)cc1OC ZINC000009488510 555263619 /nfs/dbraw/zinc/26/36/19/555263619.db2.gz STPSBKOESYKTND-UHFFFAOYSA-N 1 2 450.587 3.903 50 0 JHAALO COC(=O)c1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(Cl)cc2)cc1 ZINC000009498755 555283374 /nfs/dbraw/zinc/28/33/74/555283374.db2.gz BLDNWYYAPLYJJT-UHFFFAOYSA-N 1 2 453.911 3.986 50 0 JHAALO CCOC(=O)C1=C(CSc2[nH+]cnc3c2cnn3-c2ccc(F)cc2)NC(=O)N[C@H]1c1ccco1 ZINC000013296231 555372350 /nfs/dbraw/zinc/37/23/50/555372350.db2.gz QXEQUGZBMXVJBN-IBGZPJMESA-N 1 2 494.508 3.511 50 0 JHAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000013296587 555372395 /nfs/dbraw/zinc/37/23/95/555372395.db2.gz IKVOFNKWJZWGIO-UHFFFAOYSA-N 1 2 490.564 3.924 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000009591713 555405600 /nfs/dbraw/zinc/40/56/00/555405600.db2.gz KEFWNZXQBJCYIF-OAQYLSRUSA-N 1 2 484.622 3.805 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000009591713 555405603 /nfs/dbraw/zinc/40/56/03/555405603.db2.gz KEFWNZXQBJCYIF-OAQYLSRUSA-N 1 2 484.622 3.805 50 0 JHAALO COc1ccc(NC(=O)c2ccc(NC(=O)C[NH+]3CCC(n4c5ccccc5[nH]c4=O)CC3)cc2)cc1 ZINC000009711917 555434903 /nfs/dbraw/zinc/43/49/03/555434903.db2.gz NORNQPFRZQOMDC-UHFFFAOYSA-N 1 2 499.571 3.866 50 0 JHAALO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)Nc1ccccc1C(=O)c1ccccc1 ZINC000009721556 555453687 /nfs/dbraw/zinc/45/36/87/555453687.db2.gz MRCQBFKDRUEHQL-UHFFFAOYSA-N 1 2 457.530 3.912 50 0 JHAALO C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Cc1cnn(-c2ccccc2)c1 ZINC000009779222 555498413 /nfs/dbraw/zinc/49/84/13/555498413.db2.gz MZCWJTMYEQKOOT-UHFFFAOYSA-N 1 2 481.622 3.508 50 0 JHAALO C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Cc1cnn(-c2ccccc2)c1 ZINC000009779222 555498416 /nfs/dbraw/zinc/49/84/16/555498416.db2.gz MZCWJTMYEQKOOT-UHFFFAOYSA-N 1 2 481.622 3.508 50 0 JHAALO O=C(NCC[NH+]1CCOCC1)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1 ZINC000019879065 555524909 /nfs/dbraw/zinc/52/49/09/555524909.db2.gz CGYGURRWLLPSCZ-QLYXXIJNSA-N 1 2 471.557 3.698 50 0 JHAALO O=C1C[C@H](c2ccc(F)cc2)Cc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ncc21 ZINC000019899892 555535527 /nfs/dbraw/zinc/53/55/27/555535527.db2.gz IZXJSYCLCIGYND-LJQANCHMSA-N 1 2 460.509 3.579 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COc3ccc4ccccc4c3Cl)CC2)cc1 ZINC000019910871 555537458 /nfs/dbraw/zinc/53/74/58/555537458.db2.gz JQWNFUXFPHPPQV-FQEVSTJZSA-N 1 2 475.010 3.548 50 0 JHAALO COc1ccc(-c2c(C)oc3cc(OCC(=O)N4CCN(c5cccc[nH+]5)CC4)ccc3c2=O)cc1 ZINC000013691431 555585844 /nfs/dbraw/zinc/58/58/44/555585844.db2.gz CBKKVSHZQCCVQI-UHFFFAOYSA-N 1 2 485.540 3.900 50 0 biogenic JHAALO COc1cc(OC)cc(C(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c1 ZINC000020108703 555643803 /nfs/dbraw/zinc/64/38/03/555643803.db2.gz LGADLUZGIBTFMO-UHFFFAOYSA-N 1 2 484.560 3.929 50 0 JHAALO Cc1ccc(C[N@H+](C)CC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)o1 ZINC000014075225 555679513 /nfs/dbraw/zinc/67/95/13/555679513.db2.gz RNDNWSCQXWBTMI-UHFFFAOYSA-N 1 2 453.992 3.877 50 0 JHAALO Cc1ccc(C[N@@H+](C)CC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)o1 ZINC000014075225 555679517 /nfs/dbraw/zinc/67/95/17/555679517.db2.gz RNDNWSCQXWBTMI-UHFFFAOYSA-N 1 2 453.992 3.877 50 0 JHAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3cccc(NC(=O)c4cccs4)c3)CC2)c1 ZINC000014084875 555683878 /nfs/dbraw/zinc/68/38/78/555683878.db2.gz LLEYNLRLIZZQII-UHFFFAOYSA-N 1 2 465.575 3.976 50 0 JHAALO Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[N@@H+](C)Cc1ccc(C(=O)Nc2ccccc2)cc1 ZINC000014092869 555685223 /nfs/dbraw/zinc/68/52/23/555685223.db2.gz KHNOPACDRRLGHP-QHCPKHFHSA-N 1 2 466.607 3.744 50 0 JHAALO Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[N@H+](C)Cc1ccc(C(=O)Nc2ccccc2)cc1 ZINC000014092869 555685224 /nfs/dbraw/zinc/68/52/24/555685224.db2.gz KHNOPACDRRLGHP-QHCPKHFHSA-N 1 2 466.607 3.744 50 0 JHAALO CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000014108931 555689496 /nfs/dbraw/zinc/68/94/96/555689496.db2.gz VJMJAGORUQBHDX-JXFKEZNVSA-N 1 2 466.611 3.557 50 0 JHAALO CCCCCn1c(=O)c2ccc(C(=O)N3CC[NH+](C)CC3)cc2nc1SCC(=O)C(C)(C)C ZINC000010433594 555707514 /nfs/dbraw/zinc/70/75/14/555707514.db2.gz WYIBUQSRVPGNKQ-UHFFFAOYSA-N 1 2 472.655 3.682 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000020214189 555709063 /nfs/dbraw/zinc/70/90/63/555709063.db2.gz CRLGULOJUYHMBF-DEOSSOPVSA-N 1 2 483.012 3.950 50 0 JHAALO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000014167780 555719996 /nfs/dbraw/zinc/71/99/96/555719996.db2.gz YVNQEXNNLDYPDJ-SFHVURJKSA-N 1 2 475.618 3.982 50 0 JHAALO COc1ccc(N2C(=O)C(=O)N(C[N@H+](C)Cc3cn(-c4ccccc4)nc3-c3ccccc3)C2=O)cc1 ZINC000014245692 555748258 /nfs/dbraw/zinc/74/82/58/555748258.db2.gz MTDCNMFQVKJFFC-UHFFFAOYSA-N 1 2 495.539 3.933 50 0 JHAALO COc1ccc(N2C(=O)C(=O)N(C[N@@H+](C)Cc3cn(-c4ccccc4)nc3-c3ccccc3)C2=O)cc1 ZINC000014245692 555748261 /nfs/dbraw/zinc/74/82/61/555748261.db2.gz MTDCNMFQVKJFFC-UHFFFAOYSA-N 1 2 495.539 3.933 50 0 JHAALO O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000011152440 555763970 /nfs/dbraw/zinc/76/39/70/555763970.db2.gz GNRONCQUSHGWGO-UHFFFAOYSA-N 1 2 452.584 3.879 50 0 JHAALO COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3cc(CC(C)C)[nH]n3)CC2)[C@H]1O ZINC000011789558 555824598 /nfs/dbraw/zinc/82/45/98/555824598.db2.gz BAEIGLFVSQOMDG-SXOMAYOGSA-N 1 2 488.632 3.996 50 0 JHAALO Cc1cc2oc(=O)c(CC(=O)NCC[NH+]3CCOCC3)c(C)c2c2occ(-c3ccccc3)c21 ZINC000020591918 555838411 /nfs/dbraw/zinc/83/84/11/555838411.db2.gz NWXVCOAUBRVRDE-UHFFFAOYSA-N 1 2 460.530 3.814 50 0 JHAALO O=C(Cc1ccsc1)N1CCC2(C[C@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000015000501 555845053 /nfs/dbraw/zinc/84/50/53/555845053.db2.gz ZPYADAXUYZJQAF-BSBODGDASA-N 1 2 463.647 3.777 50 0 JHAALO Cc1sc2nc(-c3cccnc3)nc(N3CC[NH+](Cc4cc(=O)n5ccsc5n4)CC3)c2c1C ZINC000015143793 555880483 /nfs/dbraw/zinc/88/04/83/555880483.db2.gz AEMVDISRVQOMKE-UHFFFAOYSA-N 1 2 489.630 3.762 50 0 JHAALO O=c1cc(C[NH+]2CCN(c3nc4ccccc4c(-c4ccccc4)n3)CC2)nc2sccn21 ZINC000015143817 555880505 /nfs/dbraw/zinc/88/05/05/555880505.db2.gz DTDGXRKBQICSPR-UHFFFAOYSA-N 1 2 454.559 3.688 50 0 JHAALO O=C(CN1C(=O)c2ccccc2C1=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022242100 555895820 /nfs/dbraw/zinc/89/58/20/555895820.db2.gz MMSNWOPPWLWURH-VWLOTQADSA-N 1 2 473.960 3.870 50 0 JHAALO CCc1[nH+]c2cc(N)cc(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c2n1CCCOC ZINC000012052516 555896726 /nfs/dbraw/zinc/89/67/26/555896726.db2.gz GULCVOPYKIZWGU-UHFFFAOYSA-N 1 2 471.001 3.995 50 0 JHAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)NCCc1ccc(Cl)cc1 ZINC000012132038 555911938 /nfs/dbraw/zinc/91/19/38/555911938.db2.gz TVRYGZFZQMACSG-UHFFFAOYSA-N 1 2 456.015 3.968 50 0 JHAALO O=C(c1cccs1)N1CCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000022309581 555919786 /nfs/dbraw/zinc/91/97/86/555919786.db2.gz MPHWHDOVNRNKJJ-GOSISDBHSA-N 1 2 451.514 3.716 50 0 JHAALO CCn1c(C)[nH+]c2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N[C@H]3CCOC(C)(C)C3)c21 ZINC000012161423 555930866 /nfs/dbraw/zinc/93/08/66/555930866.db2.gz GJXIRWUILOOVJA-KRWDZBQOSA-N 1 2 470.595 3.853 50 0 JHAALO O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1)NC1CCCCC1 ZINC000022851324 555957294 /nfs/dbraw/zinc/95/72/94/555957294.db2.gz USVNFHSOFJWYPP-HSZRJFAPSA-N 1 2 450.583 3.911 50 0 JHAALO C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CN1CC[NH+](Cc3nc4ccccc4s3)CC1)C2=O ZINC000022919497 555973281 /nfs/dbraw/zinc/97/32/81/555973281.db2.gz FVXVIZWGFXWYDB-BXKMTCNYSA-N 1 2 455.628 3.508 50 0 JHAALO CCc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc21 ZINC000022997367 555997041 /nfs/dbraw/zinc/99/70/41/555997041.db2.gz SXXMFYXJKJQWQM-UHFFFAOYSA-N 1 2 467.591 3.999 50 0 JHAALO Cc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)[nH+]1 ZINC000015825209 556013566 /nfs/dbraw/zinc/01/35/66/556013566.db2.gz DMUPNKRTHHZTPV-UHFFFAOYSA-N 1 2 457.490 3.724 50 0 JHAALO O=c1[nH]c(CN2CC[NH+](Cn3c4ccccc4oc3=S)CC2)nc2sc3c(c21)CCCC3 ZINC000023253902 556035145 /nfs/dbraw/zinc/03/51/45/556035145.db2.gz KSTJGBNSIVMTEY-UHFFFAOYSA-N 1 2 467.620 3.916 50 0 JHAALO Cc1ccc(C2=NN(C(=O)C[N@@H+](C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccco3)C2)cc1 ZINC000023259768 556036582 /nfs/dbraw/zinc/03/65/82/556036582.db2.gz WICXOTXVBOAAGL-WZONZLPQSA-N 1 2 480.590 3.606 50 0 JHAALO Cc1ccc(C2=NN(C(=O)C[N@H+](C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccco3)C2)cc1 ZINC000023259768 556036585 /nfs/dbraw/zinc/03/65/85/556036585.db2.gz WICXOTXVBOAAGL-WZONZLPQSA-N 1 2 480.590 3.606 50 0 JHAALO COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(C[N@@H+]3CCc4ccccc4C3)C2=O)cc1 ZINC000023381329 556050147 /nfs/dbraw/zinc/05/01/47/556050147.db2.gz KYCGOESDDLUNIC-UHFFFAOYSA-N 1 2 457.530 3.515 50 0 JHAALO COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(C[N@H+]3CCc4ccccc4C3)C2=O)cc1 ZINC000023381329 556050151 /nfs/dbraw/zinc/05/01/51/556050151.db2.gz KYCGOESDDLUNIC-UHFFFAOYSA-N 1 2 457.530 3.515 50 0 JHAALO O=C(CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012567664 556067082 /nfs/dbraw/zinc/06/70/82/556067082.db2.gz SBIMGNASECJQKK-UHFFFAOYSA-N 1 2 487.991 3.775 50 0 JHAALO COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCCCn2cc[nH+]c2)cc1OC ZINC000015935528 556073187 /nfs/dbraw/zinc/07/31/87/556073187.db2.gz BDTKISYXVPBIET-ZHZULCJRSA-N 1 2 468.941 3.531 50 0 JHAALO Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)c1C ZINC000023565033 556078884 /nfs/dbraw/zinc/07/88/84/556078884.db2.gz JFFGTLDQODKZSY-PMACEKPBSA-N 1 2 454.596 3.650 50 0 JHAALO O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CC[NH+](Cc2ccsc2)CC1 ZINC000023935686 556102088 /nfs/dbraw/zinc/10/20/88/556102088.db2.gz HVOQLICCTGKVPO-UHFFFAOYSA-N 1 2 486.641 3.978 50 0 JHAALO C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[NH+]2CCC(c3nc4ccccc4s3)CC2)C1=O ZINC000023955843 556104261 /nfs/dbraw/zinc/10/42/61/556104261.db2.gz XIPKLHMFGCQHAU-XMMPIXPASA-N 1 2 464.547 3.629 50 0 JHAALO CN(C)S(=O)(=O)c1cccc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)c1 ZINC000012758899 556108671 /nfs/dbraw/zinc/10/86/71/556108671.db2.gz XGGYWLAYRZAHOD-HSZRJFAPSA-N 1 2 455.605 3.585 50 0 JHAALO CN(C)S(=O)(=O)c1cccc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)c1 ZINC000012758899 556108672 /nfs/dbraw/zinc/10/86/72/556108672.db2.gz XGGYWLAYRZAHOD-HSZRJFAPSA-N 1 2 455.605 3.585 50 0 JHAALO C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CC[NH+](Cc3ccsc3)CC2)c1 ZINC000023968361 556109041 /nfs/dbraw/zinc/10/90/41/556109041.db2.gz VMNIWGBGXIIBAT-IBGZPJMESA-N 1 2 481.643 3.846 50 0 JHAALO Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000024032654 556117686 /nfs/dbraw/zinc/11/76/86/556117686.db2.gz XVXNHIQFQSUZKR-UHFFFAOYSA-N 1 2 480.568 3.587 50 0 JHAALO COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccco2)[NH+](C)C)c1 ZINC000012858092 556118659 /nfs/dbraw/zinc/11/86/59/556118659.db2.gz JFRLLLPJLSNFEU-IBGZPJMESA-N 1 2 477.970 3.775 50 0 JHAALO Cc1nn(Cc2ccccc2)c(C)c1[C@H]1Nc2ccccc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000024099680 556121639 /nfs/dbraw/zinc/12/16/39/556121639.db2.gz QLRYHXUUERDGNW-SANMLTNESA-N 1 2 459.594 3.837 50 0 JHAALO C[C@H]1C[NH+](C(C)(C)CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)C[C@H](C)O1 ZINC000024528240 556134582 /nfs/dbraw/zinc/13/45/82/556134582.db2.gz YHKULGYWUXTGMI-STQMWFEESA-N 1 2 459.900 3.599 50 0 JHAALO Cc1c(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cnn1-c1ccc(Br)cc1 ZINC000024601055 556137721 /nfs/dbraw/zinc/13/77/21/556137721.db2.gz LULXOIWLWRYJOV-UHFFFAOYSA-N 1 2 483.366 3.630 50 0 JHAALO CCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(C(C)C)C1=O ZINC000016570976 556143450 /nfs/dbraw/zinc/14/34/50/556143450.db2.gz RIBAMUBHNKSGRU-UHFFFAOYSA-O 1 2 451.934 3.535 50 0 JHAALO Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(C2CCCCC2)C1=O ZINC000016571168 556143998 /nfs/dbraw/zinc/14/39/98/556143998.db2.gz SKSOCTHETGSDKT-UHFFFAOYSA-O 1 2 475.544 4.000 50 0 JHAALO CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2C2CC2)c1 ZINC000024970694 556165962 /nfs/dbraw/zinc/16/59/62/556165962.db2.gz UPXKIOSXNWAGCX-QHCPKHFHSA-N 1 2 477.652 3.735 50 0 JHAALO CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2C2CC2)c1 ZINC000024970694 556165966 /nfs/dbraw/zinc/16/59/66/556165966.db2.gz UPXKIOSXNWAGCX-QHCPKHFHSA-N 1 2 477.652 3.735 50 0 JHAALO CN(C(=O)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1)C1CCCCC1 ZINC000025139979 556180776 /nfs/dbraw/zinc/18/07/76/556180776.db2.gz QFRXHJQIYGCOOG-UHFFFAOYSA-N 1 2 455.624 3.598 50 0 JHAALO O=C(Nc1cccc(Cn2cc[nH+]c2)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000025172741 556202331 /nfs/dbraw/zinc/20/23/31/556202331.db2.gz VVDOEZROUIEUGK-UHFFFAOYSA-N 1 2 478.618 3.850 50 0 JHAALO CN(c1ccc(OCC(=O)Nc2cccc(Cn3cc[nH+]c3)c2)cc1)S(=O)(=O)c1cccs1 ZINC000025174585 556202695 /nfs/dbraw/zinc/20/26/95/556202695.db2.gz OLIMFVUJXUKCPK-UHFFFAOYSA-N 1 2 482.587 3.836 50 0 JHAALO O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 ZINC000017177897 556232883 /nfs/dbraw/zinc/23/28/83/556232883.db2.gz VNYMYPUZBDXYEH-QHCPKHFHSA-N 1 2 465.500 3.987 50 0 JHAALO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccsc3)CC2)cc1 ZINC000017814104 556266978 /nfs/dbraw/zinc/26/69/78/556266978.db2.gz LWYNFTPZIUIXLQ-UHFFFAOYSA-N 1 2 485.631 3.540 50 0 JHAALO COc1cc(OC)c(N2C[C@@H](C(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)CC2=O)cc1Cl ZINC000018047996 556280234 /nfs/dbraw/zinc/28/02/34/556280234.db2.gz LMPAARUPTGHFKP-WBVHZDCISA-N 1 2 468.941 3.773 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1ccc(O)cc1)[N@@H+]([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000018163821 556296910 /nfs/dbraw/zinc/29/69/10/556296910.db2.gz GMERYILDTLUUJL-GJZUVCINSA-N 1 2 458.514 3.689 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1ccc(O)cc1)[N@H+]([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000018163821 556296913 /nfs/dbraw/zinc/29/69/13/556296913.db2.gz GMERYILDTLUUJL-GJZUVCINSA-N 1 2 458.514 3.689 50 0 JHAALO COc1ccc(C[N@@H+]2CCCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)cc1 ZINC000027914937 556310216 /nfs/dbraw/zinc/31/02/16/556310216.db2.gz CEXDXSPALKASLV-UHFFFAOYSA-N 1 2 479.602 3.844 50 0 JHAALO COc1ccc(C[N@H+]2CCCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)cc1 ZINC000027914937 556310221 /nfs/dbraw/zinc/31/02/21/556310221.db2.gz CEXDXSPALKASLV-UHFFFAOYSA-N 1 2 479.602 3.844 50 0 JHAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)CC1 ZINC000029049539 556345764 /nfs/dbraw/zinc/34/57/64/556345764.db2.gz GADNJMGNNSNQKW-NRFANRHFSA-N 1 2 459.999 3.804 50 0 JHAALO COc1ccc(C[N@H+](C)CC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c(OC)c1OC ZINC000029972815 556361490 /nfs/dbraw/zinc/36/14/90/556361490.db2.gz ZEZMCGHRJJKSHO-UHFFFAOYSA-N 1 2 450.539 3.846 50 0 JHAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c(OC)c1OC ZINC000029972815 556361495 /nfs/dbraw/zinc/36/14/95/556361495.db2.gz ZEZMCGHRJJKSHO-UHFFFAOYSA-N 1 2 450.539 3.846 50 0 JHAALO O=C(C[C@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O)N1CC[NH+](Cc2ccsc2)CC1 ZINC000019745530 556365831 /nfs/dbraw/zinc/36/58/31/556365831.db2.gz AVLPXVNMZCWGCU-HHHXNRCGSA-N 1 2 497.636 3.951 50 0 JHAALO C[NH+]1CCN(C(=O)c2cnn3c2nc(-c2ccc(Br)cc2)cc3C(F)(F)F)CC1 ZINC000019774456 556369147 /nfs/dbraw/zinc/36/91/47/556369147.db2.gz RRKHEDCOHUPQLV-UHFFFAOYSA-N 1 2 468.277 3.565 50 0 JHAALO COc1ccc(Cl)c2c(=O)c(C[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)[nH]c12 ZINC000019793519 556373092 /nfs/dbraw/zinc/37/30/92/556373092.db2.gz KXTGOSBQJQEKSO-UHFFFAOYSA-N 1 2 455.942 3.545 50 0 JHAALO COc1ccc(Cl)c2c(=O)c(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(C)[nH]c12 ZINC000019793519 556373093 /nfs/dbraw/zinc/37/30/93/556373093.db2.gz KXTGOSBQJQEKSO-UHFFFAOYSA-N 1 2 455.942 3.545 50 0 JHAALO CCOc1ccccc1N1CC[NH+](Cc2ccc(C(=O)N[C@H](C)c3cccs3)c(=O)[nH]2)CC1 ZINC000019800190 556377344 /nfs/dbraw/zinc/37/73/44/556377344.db2.gz OXCIZGBDVMSSOW-GOSISDBHSA-N 1 2 466.607 3.648 50 0 JHAALO COc1cccc(N2CC[NH+]([C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)CC2)c1 ZINC000030963577 556390382 /nfs/dbraw/zinc/39/03/82/556390382.db2.gz MZXMZPYTXUGVIG-SFHVURJKSA-N 1 2 492.542 3.700 50 0 JHAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)c1cn(Cc2ccccc2)nc1-c1ccccc1 ZINC000031327555 556395684 /nfs/dbraw/zinc/39/56/84/556395684.db2.gz SPYXYPIHHMHLOO-UHFFFAOYSA-N 1 2 453.546 3.760 50 0 JHAALO Cc1ccc(-c2noc([C@@H](C)[NH+]3CCN(Cn4c5ccc(Cl)cc5oc4=O)CC3)n2)cc1 ZINC000031784311 556404489 /nfs/dbraw/zinc/40/44/89/556404489.db2.gz VFEVYGSCTSIAAU-MRXNPFEDSA-N 1 2 453.930 3.943 50 0 JHAALO COc1ccc(C(=O)Nc2cccc(Cn3cc[nH+]c3)c2)cc1S(=O)(=O)N1CCCC[C@H]1C ZINC000031804505 556405128 /nfs/dbraw/zinc/40/51/28/556405128.db2.gz CNBHNTKKHDCBMS-GOSISDBHSA-N 1 2 468.579 3.755 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccc(Cl)cc1 ZINC000032493549 556436589 /nfs/dbraw/zinc/43/65/89/556436589.db2.gz QFQWBNNBFYPQRJ-NQIIRXRSSA-N 1 2 454.933 3.971 50 0 JHAALO CC1CC[NH+](Cc2nc3sc4c(c3c(=O)n2CC(=O)Nc2ccc3c(c2)OCCO3)CCC4)CC1 ZINC000032747309 556483984 /nfs/dbraw/zinc/48/39/84/556483984.db2.gz FNDYSSNMRASBPS-UHFFFAOYSA-N 1 2 494.617 3.589 50 0 JHAALO O=C(NCCc1cn2c([nH+]1)CCCC2)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000032803556 556497689 /nfs/dbraw/zinc/49/76/89/556497689.db2.gz JKNNQLKVEQSCNO-UHFFFAOYSA-N 1 2 470.927 3.751 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H]2c2cccn2C)NC(=O)N[C@@H]1c1ccccc1OC(F)F ZINC000032857786 556513233 /nfs/dbraw/zinc/51/32/33/556513233.db2.gz HMKQSWHAHHIPOS-GHTZIAJQSA-N 1 2 474.508 3.635 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H]2c2cccn2C)NC(=O)N[C@@H]1c1ccccc1OC(F)F ZINC000032857786 556513236 /nfs/dbraw/zinc/51/32/36/556513236.db2.gz HMKQSWHAHHIPOS-GHTZIAJQSA-N 1 2 474.508 3.635 50 0 JHAALO CC1(C)CC(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)CC(C)(C)[NH2+]1 ZINC000032899464 556527499 /nfs/dbraw/zinc/52/74/99/556527499.db2.gz VNFCIXUXCIUQJB-UHFFFAOYSA-N 1 2 497.621 3.923 50 0 JHAALO CCCCc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000032910567 556534275 /nfs/dbraw/zinc/53/42/75/556534275.db2.gz FMHFIHIIGHHIOV-RTBURBONSA-N 1 2 484.622 3.816 50 0 JHAALO COc1ccc(C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1OC ZINC000056896271 563206250 /nfs/dbraw/zinc/20/62/50/563206250.db2.gz HFXBZIOXDNMEQJ-HSZRJFAPSA-N 1 2 464.541 3.531 50 0 JHAALO COC(=O)c1ccc(N2CC[NH+](Cc3nc(-c4cccc(OC)c4OC)oc3C)CC2)cc1 ZINC000055271688 569591481 /nfs/dbraw/zinc/59/14/81/569591481.db2.gz PKLFXPZSVYETIT-UHFFFAOYSA-N 1 2 451.523 3.776 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2)CC1 ZINC000057058711 569594252 /nfs/dbraw/zinc/59/42/52/569594252.db2.gz JVKNHLRMSRYEGX-KRWDZBQOSA-N 1 2 450.539 3.502 50 0 JHAALO COc1cccc(N2CC[NH+](CC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000057281352 569595417 /nfs/dbraw/zinc/59/54/17/569595417.db2.gz VUJBSJFUTYISDX-UHFFFAOYSA-N 1 2 479.602 3.883 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414535 569599944 /nfs/dbraw/zinc/59/99/44/569599944.db2.gz WJXMPFVLAVASSN-RUZDIDTESA-N 1 2 477.561 3.664 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414535 569599945 /nfs/dbraw/zinc/59/99/45/569599945.db2.gz WJXMPFVLAVASSN-RUZDIDTESA-N 1 2 477.561 3.664 50 0 JHAALO CCOC(=O)C1C(C[N@H+]2CC=C(c3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414535 569599946 /nfs/dbraw/zinc/59/99/46/569599946.db2.gz WJXMPFVLAVASSN-RUZDIDTESA-N 1 2 477.561 3.664 50 0 JHAALO CCOC(=O)C1C(C[N@@H+]2CC=C(c3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414535 569599947 /nfs/dbraw/zinc/59/99/47/569599947.db2.gz WJXMPFVLAVASSN-RUZDIDTESA-N 1 2 477.561 3.664 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414538 569599950 /nfs/dbraw/zinc/59/99/50/569599950.db2.gz WJXMPFVLAVASSN-VWLOTQADSA-N 1 2 477.561 3.664 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414538 569599951 /nfs/dbraw/zinc/59/99/51/569599951.db2.gz WJXMPFVLAVASSN-VWLOTQADSA-N 1 2 477.561 3.664 50 0 JHAALO CCOC(=O)C1C(C[N@H+]2CC=C(c3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414538 569599952 /nfs/dbraw/zinc/59/99/52/569599952.db2.gz WJXMPFVLAVASSN-VWLOTQADSA-N 1 2 477.561 3.664 50 0 JHAALO CCOC(=O)C1C(C[N@@H+]2CC=C(c3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414538 569599953 /nfs/dbraw/zinc/59/99/53/569599953.db2.gz WJXMPFVLAVASSN-VWLOTQADSA-N 1 2 477.561 3.664 50 0 JHAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3C)CC2)=NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000057415067 569600383 /nfs/dbraw/zinc/60/03/83/569600383.db2.gz SOOZRYNDYPGAEV-QHCPKHFHSA-N 1 2 468.985 3.560 50 0 JHAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3C)CC2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000057415070 569600463 /nfs/dbraw/zinc/60/04/63/569600463.db2.gz SOOZRYNDYPGAEV-HSZRJFAPSA-N 1 2 468.985 3.560 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2OC)CC1 ZINC000061868489 569609241 /nfs/dbraw/zinc/60/92/41/569609241.db2.gz QHVZLZNHMCABMV-INIZCTEOSA-N 1 2 468.529 3.642 50 0 JHAALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2OC)CC1 ZINC000061876501 569609308 /nfs/dbraw/zinc/60/93/08/569609308.db2.gz QXNFXRGJNMJYTP-HNNXBMFYSA-N 1 2 470.957 3.766 50 0 JHAALO O=C(c1ccco1)[C@@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000061997761 569610049 /nfs/dbraw/zinc/61/00/49/569610049.db2.gz WNEWQLYQUFVZMJ-TYTZFVCUSA-N 1 2 473.916 3.948 50 0 biogenic JHAALO O=C(c1ccco1)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000061997761 569610050 /nfs/dbraw/zinc/61/00/50/569610050.db2.gz WNEWQLYQUFVZMJ-TYTZFVCUSA-N 1 2 473.916 3.948 50 0 biogenic JHAALO CCOc1ccc(S(=O)(=O)N2CCN(c3cc(C)[nH+]c(Nc4ccc(C)cc4)n3)CC2)cc1 ZINC000064471517 569617730 /nfs/dbraw/zinc/61/77/30/569617730.db2.gz FSTVGQGLSBPRSA-UHFFFAOYSA-N 1 2 467.595 3.747 50 0 JHAALO Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C)C(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)c1C ZINC000033026611 569621279 /nfs/dbraw/zinc/62/12/79/569621279.db2.gz JFFGTLDQODKZSY-WOJBJXKFSA-N 1 2 454.596 3.650 50 0 JHAALO COc1cc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(F)cc2)CC3)cc(OC)c1 ZINC000033331757 569624343 /nfs/dbraw/zinc/62/43/43/569624343.db2.gz BZXNEDMSIZOVLO-UHFFFAOYSA-N 1 2 484.553 3.628 50 0 JHAALO COc1cc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(F)cc2)CC3)cc(OC)c1 ZINC000033331757 569624344 /nfs/dbraw/zinc/62/43/44/569624344.db2.gz BZXNEDMSIZOVLO-UHFFFAOYSA-N 1 2 484.553 3.628 50 0 JHAALO O=C(Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(F)cc2F)c1)NCC[NH+]1CCOCC1 ZINC000034685509 569645022 /nfs/dbraw/zinc/64/50/22/569645022.db2.gz PXJBPTTTYTULSB-UHFFFAOYSA-N 1 2 493.554 3.803 50 0 JHAALO CCN(C)c1nc(N2CCN(c3ccc(C)cc3)CC2)[nH+]c2c1CN(C(=O)Cc1ccccc1)CC2 ZINC000034756170 569656543 /nfs/dbraw/zinc/65/65/43/569656543.db2.gz UQUAJCVYFFPHCB-UHFFFAOYSA-N 1 2 484.648 3.695 50 0 JHAALO CC(C)N(C)c1nc(N2CCN(c3ccccc3)CC2)[nH+]c2c1CN(C(=O)c1ccc(F)cc1)CC2 ZINC000034756138 569656555 /nfs/dbraw/zinc/65/65/55/569656555.db2.gz BMAZGHWNXYBZEZ-UHFFFAOYSA-N 1 2 488.611 3.985 50 0 JHAALO COc1ccccc1C(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000034788453 569660012 /nfs/dbraw/zinc/66/00/12/569660012.db2.gz VLIQBXFNBRRTEE-AREMUKBSSA-N 1 2 493.604 3.828 50 0 JHAALO COc1ccccc1C(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000034788453 569660014 /nfs/dbraw/zinc/66/00/14/569660014.db2.gz VLIQBXFNBRRTEE-AREMUKBSSA-N 1 2 493.604 3.828 50 0 JHAALO CC(C)(C)C(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000034788485 569660219 /nfs/dbraw/zinc/66/02/19/569660219.db2.gz IXQGUWSORQYOIZ-HSZRJFAPSA-N 1 2 457.615 3.942 50 0 JHAALO CC(C)(C)C(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000034788485 569660220 /nfs/dbraw/zinc/66/02/20/569660220.db2.gz IXQGUWSORQYOIZ-HSZRJFAPSA-N 1 2 457.615 3.942 50 0 JHAALO O=C(NCC[NH+]1CCOCC1)c1cc(-c2ccccc2Cl)nc2cc(-c3ccccc3)nn21 ZINC000034833746 569664650 /nfs/dbraw/zinc/66/46/50/569664650.db2.gz ZPRNETKFFFXRRV-UHFFFAOYSA-N 1 2 461.953 3.779 50 0 JHAALO CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1)OCO3 ZINC000034847924 569667085 /nfs/dbraw/zinc/66/70/85/569667085.db2.gz HQYHOAZOLKSWRZ-UHFFFAOYSA-N 1 2 498.967 3.796 50 0 JHAALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(c4ccccc4C)CC3)CC2)nc[nH+]1 ZINC000065274184 569670127 /nfs/dbraw/zinc/67/01/27/569670127.db2.gz BHQPJQKVHMKSBO-UHFFFAOYSA-N 1 2 450.631 3.952 50 0 JHAALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(c4ccccc4C)CC3)CC2)[nH+]cn1 ZINC000065274184 569670128 /nfs/dbraw/zinc/67/01/28/569670128.db2.gz BHQPJQKVHMKSBO-UHFFFAOYSA-N 1 2 450.631 3.952 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl ZINC000067204990 569677605 /nfs/dbraw/zinc/67/76/05/569677605.db2.gz ZJXDWCFBSQWCIL-HXUWFJFHSA-N 1 2 493.004 3.500 50 0 JHAALO COc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)c2[nH+]ccn2C)cc1 ZINC000035268850 569679069 /nfs/dbraw/zinc/67/90/69/569679069.db2.gz HBSQDUATISLVKD-JXQFQVJHSA-N 1 2 496.633 3.615 50 0 JHAALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(C(=O)c2cn(Cc3ccccc3Cl)nc2-c2ccccc2)CC1 ZINC000035278790 569679250 /nfs/dbraw/zinc/67/92/50/569679250.db2.gz JCKOPFYJVBWMES-IBGZPJMESA-N 1 2 492.023 3.677 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 ZINC000067286023 569683739 /nfs/dbraw/zinc/68/37/39/569683739.db2.gz GYCDVBNOJMOJQZ-XMMPIXPASA-N 1 2 484.547 3.575 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)NCCCc3ccccc3)[nH]c(=O)c2C1 ZINC000067291374 569685434 /nfs/dbraw/zinc/68/54/34/569685434.db2.gz QLCSHKJLVFANQN-UHFFFAOYSA-N 1 2 478.618 3.590 50 0 JHAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)NCCCc3ccccc3)[nH]c(=O)c2C1 ZINC000067291374 569685435 /nfs/dbraw/zinc/68/54/35/569685435.db2.gz QLCSHKJLVFANQN-UHFFFAOYSA-N 1 2 478.618 3.590 50 0 JHAALO CCOc1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1OC)CC2 ZINC000067291315 569685484 /nfs/dbraw/zinc/68/54/84/569685484.db2.gz QLSGXTFXOQEVOJ-UHFFFAOYSA-N 1 2 480.590 3.879 50 0 JHAALO CCOc1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1OC)CC2 ZINC000067291315 569685485 /nfs/dbraw/zinc/68/54/85/569685485.db2.gz QLSGXTFXOQEVOJ-UHFFFAOYSA-N 1 2 480.590 3.879 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2)N[C@@H]1CCc2ccccc21 ZINC000067291675 569685795 /nfs/dbraw/zinc/68/57/95/569685795.db2.gz JDCAGYCIOFWAOU-OAQYLSRUSA-N 1 2 464.566 3.775 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2)N[C@@H]1CCc2ccccc21 ZINC000067291675 569685796 /nfs/dbraw/zinc/68/57/96/569685796.db2.gz JDCAGYCIOFWAOU-OAQYLSRUSA-N 1 2 464.566 3.775 50 0 JHAALO COc1cc(NC(=O)C[N@H+]2CC=C(c3cnn(-c4ccc(C)cc4)c3)CC2)cc(OC)c1OC ZINC000035403711 569691272 /nfs/dbraw/zinc/69/12/72/569691272.db2.gz ABRJBRXFYLEQQC-UHFFFAOYSA-N 1 2 462.550 3.934 50 0 JHAALO COc1cc(NC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccc(C)cc4)c3)CC2)cc(OC)c1OC ZINC000035403711 569691273 /nfs/dbraw/zinc/69/12/73/569691273.db2.gz ABRJBRXFYLEQQC-UHFFFAOYSA-N 1 2 462.550 3.934 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)[N@@H+]1CCN(c2cccc(OC)c2)[C@@H](C)C1 ZINC000071164226 569695934 /nfs/dbraw/zinc/69/59/34/569695934.db2.gz RKJFDYCVQJCMCN-ROUUACIJSA-N 1 2 494.592 3.900 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)[N@H+]1CCN(c2cccc(OC)c2)[C@@H](C)C1 ZINC000071164226 569695935 /nfs/dbraw/zinc/69/59/35/569695935.db2.gz RKJFDYCVQJCMCN-ROUUACIJSA-N 1 2 494.592 3.900 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)[N@@H+]1CCN(c2cccc(OC)c2)[C@H](C)C1 ZINC000095483579 569725187 /nfs/dbraw/zinc/72/51/87/569725187.db2.gz RKJFDYCVQJCMCN-QZTJIDSGSA-N 1 2 494.592 3.900 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)[N@H+]1CCN(c2cccc(OC)c2)[C@H](C)C1 ZINC000095483579 569725188 /nfs/dbraw/zinc/72/51/88/569725188.db2.gz RKJFDYCVQJCMCN-QZTJIDSGSA-N 1 2 494.592 3.900 50 0 JHAALO CCCS(=O)(=O)N1CCN(c2nc(C)[nH+]c(CC)c2Cc2cccc(C(F)(F)F)c2)CC1 ZINC000095538638 569726319 /nfs/dbraw/zinc/72/63/19/569726319.db2.gz CWQLQGYYLVNELS-UHFFFAOYSA-N 1 2 470.561 3.819 50 0 JHAALO C[NH+]1CCN(C(=O)C[C@H](c2cccnc2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000096114315 569733528 /nfs/dbraw/zinc/73/35/28/569733528.db2.gz LGRICXHCVVXLFY-HXUWFJFHSA-N 1 2 485.540 3.562 50 0 biogenic JHAALO COc1ccc(CCN2C(=O)[C@H](CC(C)C)[NH2+]C23CCN(C(=O)c2ccc(F)cc2)CC3)cc1OC ZINC000036029682 569751306 /nfs/dbraw/zinc/75/13/06/569751306.db2.gz ASIVSDCLNFILHG-QHCPKHFHSA-N 1 2 497.611 3.864 50 0 JHAALO CCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 ZINC000100044161 569751908 /nfs/dbraw/zinc/75/19/08/569751908.db2.gz FDJXTEWMNAJXLQ-NRFANRHFSA-N 1 2 461.484 3.948 50 0 JHAALO O=C(NC[C@H]1CCCO1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000036254014 569758591 /nfs/dbraw/zinc/75/85/91/569758591.db2.gz XACQBYRPZHRNEQ-NQIIRXRSSA-N 1 2 468.425 3.605 50 0 JHAALO O=C(NC[C@H]1CCCO1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000036254016 569758644 /nfs/dbraw/zinc/75/86/44/569758644.db2.gz XACQBYRPZHRNEQ-WIYYLYMNSA-N 1 2 468.425 3.605 50 0 JHAALO Cc1cccc(CNC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)COCc3ccccc3)CC2)c1 ZINC000036255246 569758839 /nfs/dbraw/zinc/75/88/39/569758839.db2.gz XTQAECLCNJPYEF-HHHXNRCGSA-N 1 2 463.622 3.531 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccccc3Cl)C[C@H]2c2cccn2C)CC1 ZINC000036341930 569764871 /nfs/dbraw/zinc/76/48/71/569764871.db2.gz IRHUQWWCQNFMDQ-QFIPXVFZSA-N 1 2 456.974 3.631 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccc(F)c3)C[C@H]2c2ccc3c(c2)OCO3)CC1 ZINC000036345613 569768031 /nfs/dbraw/zinc/76/80/31/569768031.db2.gz VOBSHWPAGXLFKM-QFIPXVFZSA-N 1 2 481.524 3.507 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H]2c2cccn2C)NC(=O)N[C@H]1c1ccccc1OC(F)F ZINC000036389912 569774420 /nfs/dbraw/zinc/77/44/20/569774420.db2.gz HMKQSWHAHHIPOS-NQIIRXRSSA-N 1 2 474.508 3.635 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H]2c2cccn2C)NC(=O)N[C@H]1c1ccccc1OC(F)F ZINC000036389912 569774422 /nfs/dbraw/zinc/77/44/22/569774422.db2.gz HMKQSWHAHHIPOS-NQIIRXRSSA-N 1 2 474.508 3.635 50 0 JHAALO Cc1ccc(C2=NN(C(=O)C[N@@H+](C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccco3)C2)cc1 ZINC000036430664 569775692 /nfs/dbraw/zinc/77/56/92/569775692.db2.gz WICXOTXVBOAAGL-JPYJTQIMSA-N 1 2 480.590 3.606 50 0 JHAALO Cc1ccc(C2=NN(C(=O)C[N@H+](C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccco3)C2)cc1 ZINC000036430664 569775693 /nfs/dbraw/zinc/77/56/93/569775693.db2.gz WICXOTXVBOAAGL-JPYJTQIMSA-N 1 2 480.590 3.606 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)N1CC(=O)Nc3ccccc31)CC2 ZINC000036451003 569776196 /nfs/dbraw/zinc/77/61/96/569776196.db2.gz SLYBHHLEAVVIMC-RUZDIDTESA-N 1 2 463.559 3.698 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)N1CC(=O)Nc3ccccc31)CC2 ZINC000036451003 569776197 /nfs/dbraw/zinc/77/61/97/569776197.db2.gz SLYBHHLEAVVIMC-RUZDIDTESA-N 1 2 463.559 3.698 50 0 JHAALO COc1ccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2)cc1S(=O)(=O)N1CCCC[C@H]1C ZINC000037477420 569791299 /nfs/dbraw/zinc/79/12/99/569791299.db2.gz SIDXGGDUWATCNY-JPYJTQIMSA-N 1 2 482.606 3.511 50 0 JHAALO CC1CCN(c2nc(N3CCOCC3)c3c([nH+]2)CCN(C(=O)c2cccc(C(F)(F)F)c2)C3)CC1 ZINC000037579847 569796448 /nfs/dbraw/zinc/79/64/48/569796448.db2.gz QZFUMOKHKBMRAM-UHFFFAOYSA-N 1 2 489.542 3.767 50 0 JHAALO Cc1cc(O)c([C@@H](c2cccnc2)[NH+]2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccc1 ZINC000038545802 569802443 /nfs/dbraw/zinc/80/24/43/569802443.db2.gz UVGJTDUYZSYYTC-HHHXNRCGSA-N 1 2 467.573 3.612 50 0 JHAALO CSc1ncccc1C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1 ZINC000038638123 569805439 /nfs/dbraw/zinc/80/54/39/569805439.db2.gz VYHNOCJHOCHYGE-JOCHJYFZSA-N 1 2 494.592 3.965 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccccc2F)C1 ZINC000105007852 569850107 /nfs/dbraw/zinc/85/01/07/569850107.db2.gz YDQPQQRDSQHKLV-FDDCHVKYSA-N 1 2 455.505 3.918 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccccc2F)C1 ZINC000105007852 569850109 /nfs/dbraw/zinc/85/01/09/569850109.db2.gz YDQPQQRDSQHKLV-FDDCHVKYSA-N 1 2 455.505 3.918 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2cccc(OC)c2)cn3C2CC2)CC1 ZINC000051364282 569852185 /nfs/dbraw/zinc/85/21/85/569852185.db2.gz NJOHXVXPPSTTLJ-UHFFFAOYSA-N 1 2 479.552 3.983 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccc(OC)c2)cn3C2CC2)CC1 ZINC000051364318 569852195 /nfs/dbraw/zinc/85/21/95/569852195.db2.gz URDFLAXPHSIACJ-UHFFFAOYSA-N 1 2 464.541 3.878 50 0 JHAALO C[C@H](C[NH+]1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)CC1)OC(=O)[C@H]1C[C@H]1c1cccc(F)c1 ZINC000106802888 569855794 /nfs/dbraw/zinc/85/57/94/569855794.db2.gz WUCCWUOXJPJQOP-GBLYOKOSSA-N 1 2 468.544 3.948 50 0 JHAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000229894936 570041935 /nfs/dbraw/zinc/04/19/35/570041935.db2.gz JCNKXIRUUSCPLN-KCXPTXFHSA-N 1 2 486.753 3.534 50 0 JHAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000229894936 570041936 /nfs/dbraw/zinc/04/19/36/570041936.db2.gz JCNKXIRUUSCPLN-KCXPTXFHSA-N 1 2 486.753 3.534 50 0 JHAALO O=C1Nc2ccc(Br)cc2[C@]12[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000229894942 570041950 /nfs/dbraw/zinc/04/19/50/570041950.db2.gz JCNKXIRUUSCPLN-FBAVSBLXSA-N 1 2 486.753 3.534 50 0 JHAALO O=C1Nc2ccc(Br)cc2[C@]12[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000229894942 570041951 /nfs/dbraw/zinc/04/19/51/570041951.db2.gz JCNKXIRUUSCPLN-FBAVSBLXSA-N 1 2 486.753 3.534 50 0 JHAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](c3ccccc3)C2)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000245380857 570067712 /nfs/dbraw/zinc/06/77/12/570067712.db2.gz PTXVGSUXINJWCF-DVECYGJZSA-N 1 2 479.577 3.755 50 0 JHAALO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](c3ccccc3)C2)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000245380857 570067714 /nfs/dbraw/zinc/06/77/14/570067714.db2.gz PTXVGSUXINJWCF-DVECYGJZSA-N 1 2 479.577 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Cc1nc2c(ncn2-c2ccccc2)c(=O)n1NC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000008637016 527102817 /nfs/dbraw/zinc/10/28/17/527102817.db2.gz NIUVTJZIJREQOG-UHFFFAOYSA-N 1 2 478.556 3.663 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1 ZINC000023774728 527453277 /nfs/dbraw/zinc/45/32/77/527453277.db2.gz TUJIGHXPZUHLPN-QFIPXVFZSA-N 1 2 458.591 3.935 50 0 JHAALO Cc1nc2ccccc2n1C[C@H](O)COc1ccc(OC[C@@H](O)Cn2c(C)[nH+]c3ccccc32)cc1 ZINC000000898728 553833385 /nfs/dbraw/zinc/83/33/85/553833385.db2.gz QIMMPMWCSKTYHY-VXKWHMMOSA-N 1 2 486.572 3.883 50 0 JHAALO CCC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)[C@@H](Cc1c[nH+]cn1C)C(=O)OC ZINC000008385349 554568495 /nfs/dbraw/zinc/56/84/95/554568495.db2.gz WRPJJRBIUOHUSG-QHCPKHFHSA-N 1 2 478.545 3.635 50 0 JHAALO COc1ccc(NC(=O)COc2ccccc2C(=O)NCc2cn3ccccc3[nH+]2)cc1Cl ZINC000008778721 554675408 /nfs/dbraw/zinc/67/54/08/554675408.db2.gz CAJSNWSQLFCZFB-UHFFFAOYSA-N 1 2 464.909 3.944 50 0 JHAALO O=C(NCCCn1cc[nH+]c1)c1cn(Cc2cccc(F)c2)nc1OCc1cccc(F)c1 ZINC000008839857 554739837 /nfs/dbraw/zinc/73/98/37/554739837.db2.gz FALFOAXBWWDMOD-UHFFFAOYSA-N 1 2 451.477 3.805 50 0 JHAALO COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)C[N@H+](CC(N)=O)C(C)C)cc1 ZINC000008876487 554771613 /nfs/dbraw/zinc/77/16/13/554771613.db2.gz XSFPRKVWLCTXOB-VWLOTQADSA-N 1 2 458.562 3.722 50 0 JHAALO COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)C[N@@H+](CC(N)=O)C(C)C)cc1 ZINC000008876487 554771615 /nfs/dbraw/zinc/77/16/15/554771615.db2.gz XSFPRKVWLCTXOB-VWLOTQADSA-N 1 2 458.562 3.722 50 0 JHAALO CNC(=O)NC(=O)[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)c1ccccc1 ZINC000009126164 554919585 /nfs/dbraw/zinc/91/95/85/554919585.db2.gz CCFRWBNOKILOST-KSSFIOAISA-N 1 2 473.002 3.832 50 0 JHAALO Cc1c(-c2ccccc2)sc(NC(=O)CSc2nc(N)cc(C)[nH+]2)c1C(=O)N1CCOCC1 ZINC000009208503 554976889 /nfs/dbraw/zinc/97/68/89/554976889.db2.gz BESWORYZQSTIAQ-UHFFFAOYSA-N 1 2 483.619 3.607 50 0 JHAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)Nc1ccc2c(c1)OCO2 ZINC000009469425 555251606 /nfs/dbraw/zinc/25/16/06/555251606.db2.gz NKWFCPVKOMZMHL-UHFFFAOYSA-N 1 2 469.542 3.852 50 0 JHAALO Cc1cc(N2CCN(C(=O)Cn3cnc4sc(-c5ccccc5)cc4c3=O)CC2)nc(C(C)C)[nH+]1 ZINC000013163656 555362133 /nfs/dbraw/zinc/36/21/33/555362133.db2.gz BUCJKGGESVHWIB-UHFFFAOYSA-N 1 2 488.617 3.696 50 0 JHAALO Cc1ccc(S(=O)(=O)CCC(=O)N(CC[NH+](C)C)c2nc3cc(C)c(C)cc3s2)cc1 ZINC000009708059 555432812 /nfs/dbraw/zinc/43/28/12/555432812.db2.gz VBTAWICEUWCZLL-UHFFFAOYSA-N 1 2 459.637 3.980 50 0 JHAALO CSc1nc(C(=O)N2CCC3(C[C@@H]3C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)cs1 ZINC000019837285 555507670 /nfs/dbraw/zinc/50/76/70/555507670.db2.gz VENXUEKMPICWJZ-WKOQKXSESA-N 1 2 496.702 3.965 50 0 JHAALO O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccccc2F)N1CCC[NH+]1CCOCC1 ZINC000019882120 555527372 /nfs/dbraw/zinc/52/73/72/555527372.db2.gz VRKKUDQUEKELAM-NRFANRHFSA-N 1 2 456.901 3.853 50 0 JHAALO COc1ccc(C(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)cc1OC ZINC000009835037 555539471 /nfs/dbraw/zinc/53/94/71/555539471.db2.gz MOOXDPTWGJHXLE-UHFFFAOYSA-N 1 2 484.560 3.929 50 0 JHAALO O=C(C(c1ccccc1)c1ccccc1)N1CC[NH+](C[C@@H](O)COc2cccc3ncccc32)CC1 ZINC000013652236 555554057 /nfs/dbraw/zinc/55/40/57/555554057.db2.gz KLWUUPVJTLHYIM-RUZDIDTESA-N 1 2 481.596 3.951 50 0 investigational JHAALO O=C(c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000013688614 555582056 /nfs/dbraw/zinc/58/20/56/555582056.db2.gz AJQGMFDIHVSBLM-UHFFFAOYSA-N 1 2 497.577 3.594 50 0 JHAALO CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020219649 555715278 /nfs/dbraw/zinc/71/52/78/555715278.db2.gz YRQDHWKSYUIWAN-XMMPIXPASA-N 1 2 462.546 3.849 50 0 JHAALO O=C(c1ccc(C[S@@](=O)c2ccc(Br)cc2)o1)N1CCN(c2cccc[nH+]2)CC1 ZINC000020240552 555735858 /nfs/dbraw/zinc/73/58/58/555735858.db2.gz WXAPFYBVSBEXGQ-LJAQVGFWSA-N 1 2 474.380 3.707 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3cccc(Cl)c3)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000020560230 555810962 /nfs/dbraw/zinc/81/09/62/555810962.db2.gz DENMMEYMDDFTSO-QHCPKHFHSA-N 1 2 468.985 3.642 50 0 JHAALO COc1ccc(C[C@@]2(CCC(=O)N[C@H](CCn3cc[nH+]c3)c3ccccc3)CCC(=O)N2)c(F)c1 ZINC000011789495 555824501 /nfs/dbraw/zinc/82/45/01/555824501.db2.gz PLJWAWNAJPGXGQ-SHQCIBLASA-N 1 2 478.568 3.950 50 0 JHAALO COc1ccc2c(C)c(CCC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)c(=O)oc2c1C ZINC000020590486 555837948 /nfs/dbraw/zinc/83/79/48/555837948.db2.gz JLUHMTJYAYCQII-UHFFFAOYSA-N 1 2 450.535 3.822 50 0 JHAALO CC1CC[NH+](CCNC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc(Cl)cc2)c3=O)CC1 ZINC000020644050 555845963 /nfs/dbraw/zinc/84/59/63/555845963.db2.gz GAJBZQZTCFFEFE-UHFFFAOYSA-N 1 2 471.026 3.849 50 0 JHAALO O=S(=O)(NCCn1c2ccccc2[nH+]c1CCc1ccccc1)c1cccc2nsnc21 ZINC000021884019 555857098 /nfs/dbraw/zinc/85/70/98/555857098.db2.gz OSFVXHKCKMXGTM-UHFFFAOYSA-N 1 2 463.588 3.805 50 0 JHAALO COc1ccccc1[C@@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)[NH+]1CCN(c2ccccn2)CC1 ZINC000015017762 555858923 /nfs/dbraw/zinc/85/89/23/555858923.db2.gz JYXMDXDJCVFHGL-BDYUSTAISA-N 1 2 456.546 3.679 50 0 JHAALO COc1ccc(-c2csc(NC(=O)C[NH+]3CCC(C(=O)NCc4ccccc4)CC3)n2)cc1 ZINC000015032077 555865321 /nfs/dbraw/zinc/86/53/21/555865321.db2.gz DVHHEMLRVSZBCI-UHFFFAOYSA-N 1 2 464.591 3.786 50 0 JHAALO COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(C[N@@H+]3CCC[C@H](C(F)(F)F)C3)C2=O)cc1 ZINC000022096240 555873868 /nfs/dbraw/zinc/87/38/68/555873868.db2.gz JQALDTQYHWANJS-SFHVURJKSA-N 1 2 477.483 3.731 50 0 JHAALO COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(C[N@H+]3CCC[C@H](C(F)(F)F)C3)C2=O)cc1 ZINC000022096240 555873871 /nfs/dbraw/zinc/87/38/71/555873871.db2.gz JQALDTQYHWANJS-SFHVURJKSA-N 1 2 477.483 3.731 50 0 JHAALO Cn1cc[nH+]c1[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O ZINC000012150882 555923152 /nfs/dbraw/zinc/92/31/52/555923152.db2.gz FFHKTSZCRLRIKF-NEKDWFFYSA-N 1 2 470.573 3.858 50 0 JHAALO C[C@@]1(C(=O)NC2CCCCCCC2)Cn2c(cc3ccccc32)C(=O)N1CCC[NH+]1CCOCC1 ZINC000015677056 555941253 /nfs/dbraw/zinc/94/12/53/555941253.db2.gz UZYSYLXNAWQMKF-NDEPHWFRSA-N 1 2 480.653 3.807 50 0 JHAALO O=C(CN1CC[NH+](CC(=O)N(C2=CCCCC2)C2CC2)CC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000022913880 555968863 /nfs/dbraw/zinc/96/88/63/555968863.db2.gz HTAMAJSJEBUUON-UHFFFAOYSA-N 1 2 480.531 3.590 50 0 JHAALO CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000022916544 555970571 /nfs/dbraw/zinc/97/05/71/555970571.db2.gz ZBNFHKWNWRMGRA-UHFFFAOYSA-N 1 2 482.934 3.574 50 0 JHAALO COc1ccc2c(C)cc3nn(CN4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)c(=S)n3c2c1 ZINC000022918102 555972036 /nfs/dbraw/zinc/97/20/36/555972036.db2.gz VKMYNMDBBRDBSI-UHFFFAOYSA-N 1 2 477.590 3.840 50 0 JHAALO C[C@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CN1CC[NH+](Cc3nc4ccccc4s3)CC1)C2=O ZINC000022919492 555973332 /nfs/dbraw/zinc/97/33/32/555973332.db2.gz FVXVIZWGFXWYDB-MZNJEOGPSA-N 1 2 455.628 3.508 50 0 JHAALO Cc1cccc(-n2ncc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2-n2cccc2)c1 ZINC000015731277 555974492 /nfs/dbraw/zinc/97/44/92/555974492.db2.gz RZPCADQLHRECGZ-UHFFFAOYSA-N 1 2 469.545 3.658 50 0 JHAALO COc1ccc(C[NH+]2CCN(CC(=O)N(Cc3ccco3)C3=CCCCC3)CC2)cc1OC ZINC000022921347 555975204 /nfs/dbraw/zinc/97/52/04/555975204.db2.gz XOGZHSZNDJZTNF-UHFFFAOYSA-N 1 2 453.583 3.901 50 0 JHAALO C[NH+]1CCN(C(=O)c2cnn3c2N[C@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)CC1 ZINC000015745889 555984066 /nfs/dbraw/zinc/98/40/66/555984066.db2.gz XFPWTBCXQMBDKL-JKSUJKDBSA-N 1 2 472.309 3.694 50 0 JHAALO Cc1cc2nc(N(CCC[NH+]3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)sc2cc1C ZINC000022997965 555998050 /nfs/dbraw/zinc/99/80/50/555998050.db2.gz KWYAJUJYMSKQJM-QFIPXVFZSA-N 1 2 467.591 3.808 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1C[N@@H+]1CCC[C@H]1c1cccn1C ZINC000012530865 556000925 /nfs/dbraw/zinc/00/09/25/556000925.db2.gz OVWIDZQXVPKHKD-QHCPKHFHSA-N 1 2 455.628 3.906 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1C[N@H+]1CCC[C@H]1c1cccn1C ZINC000012530865 556000926 /nfs/dbraw/zinc/00/09/26/556000926.db2.gz OVWIDZQXVPKHKD-QHCPKHFHSA-N 1 2 455.628 3.906 50 0 JHAALO CCc1ccc(-c2nn3ccnc(N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)c3c2C=O)cc1 ZINC000015829467 556016200 /nfs/dbraw/zinc/01/62/00/556016200.db2.gz CVULMDKPBILPDE-UHFFFAOYSA-N 1 2 469.545 3.822 50 0 JHAALO COc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000023157317 556025756 /nfs/dbraw/zinc/02/57/56/556025756.db2.gz GVDSWHOYJWTSLQ-FQEVSTJZSA-N 1 2 453.543 3.864 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1F ZINC000012551242 556033099 /nfs/dbraw/zinc/03/30/99/556033099.db2.gz YGGNNMKMSXZXDZ-OAQYLSRUSA-N 1 2 490.988 3.519 50 0 JHAALO O=c1c2ccccc2nc(SCCOc2ccc(Cl)cc2)n1CCC[NH+]1CCOCC1 ZINC000023242936 556033349 /nfs/dbraw/zinc/03/33/49/556033349.db2.gz PNDCNEZBTYPCTO-UHFFFAOYSA-N 1 2 459.999 3.943 50 0 JHAALO C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023248893 556034840 /nfs/dbraw/zinc/03/48/40/556034840.db2.gz GYMIIWFRTPCOAA-NRFANRHFSA-N 1 2 457.574 3.827 50 0 JHAALO C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000023248893 556034845 /nfs/dbraw/zinc/03/48/45/556034845.db2.gz GYMIIWFRTPCOAA-NRFANRHFSA-N 1 2 457.574 3.827 50 0 JHAALO CCN(C(=O)[C@@H](C)[NH+]1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)C1CCCCC1 ZINC000023261711 556037024 /nfs/dbraw/zinc/03/70/24/556037024.db2.gz MJRFEQANTBEMHT-GOSISDBHSA-N 1 2 468.564 3.831 50 0 JHAALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2nnc(COc3ccccc3F)n2-c2ccccc2)CC1 ZINC000023295893 556038665 /nfs/dbraw/zinc/03/86/65/556038665.db2.gz NSZAGOLPXDVZDX-SFHVURJKSA-N 1 2 469.586 3.630 50 0 JHAALO CCOC(=O)C1C(C[N@H+](C)Cc2ccccc2N2CCCCC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000012558197 556047106 /nfs/dbraw/zinc/04/71/06/556047106.db2.gz FDAKZYQYGZRCKC-AREMUKBSSA-N 1 2 492.620 3.989 50 0 JHAALO CCOC(=O)C1C(C[N@@H+](C)Cc2ccccc2N2CCCCC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000012558197 556047108 /nfs/dbraw/zinc/04/71/08/556047108.db2.gz FDAKZYQYGZRCKC-AREMUKBSSA-N 1 2 492.620 3.989 50 0 JHAALO CCOC(=O)C1=C(C[N@H+](C)Cc2ccccc2N2CCCCC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000012558197 556047111 /nfs/dbraw/zinc/04/71/11/556047111.db2.gz FDAKZYQYGZRCKC-AREMUKBSSA-N 1 2 492.620 3.989 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+](C)Cc2ccccc2N2CCCCC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000012558197 556047113 /nfs/dbraw/zinc/04/71/13/556047113.db2.gz FDAKZYQYGZRCKC-AREMUKBSSA-N 1 2 492.620 3.989 50 0 JHAALO CCn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCC[NH+]2CCOCC2)c2ccccc21 ZINC000015935264 556073085 /nfs/dbraw/zinc/07/30/85/556073085.db2.gz UVOKXWLRYDQQMK-QJOMJCCJSA-N 1 2 480.996 3.534 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc(Cl)cc1 ZINC000012580338 556078780 /nfs/dbraw/zinc/07/87/80/556078780.db2.gz QKTAQPKTYFALIY-OAQYLSRUSA-N 1 2 490.988 3.519 50 0 JHAALO C[NH+]1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2[S@]3=O)CC1 ZINC000015944183 556080142 /nfs/dbraw/zinc/08/01/42/556080142.db2.gz NQLIDMKVADFNRK-UMSFTDKQSA-N 1 2 477.561 3.540 50 0 JHAALO COc1ccc(NC(=O)COc2ccccc2C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1Cl ZINC000023935846 556102052 /nfs/dbraw/zinc/10/20/52/556102052.db2.gz JVTYMKRCNNJOLP-UHFFFAOYSA-N 1 2 494.979 3.719 50 0 JHAALO C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CC[NH+](Cc3cccs3)CC2)c1 ZINC000023968465 556109022 /nfs/dbraw/zinc/10/90/22/556109022.db2.gz KFLKQHKEXIMIAN-IBGZPJMESA-N 1 2 481.643 3.846 50 0 JHAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)c1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000023983407 556111467 /nfs/dbraw/zinc/11/14/67/556111467.db2.gz UOOOSNNESSHUJR-VWLOTQADSA-N 1 2 453.546 3.738 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)cc1OC ZINC000023989317 556112543 /nfs/dbraw/zinc/11/25/43/556112543.db2.gz QBMMXOBGZOYPDS-UHFFFAOYSA-N 1 2 475.574 3.729 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)c3nn(-c4cccc(C(F)(F)F)c4)c(C)cc3=O)CC2)cc1 ZINC000024119028 556122631 /nfs/dbraw/zinc/12/26/31/556122631.db2.gz BRUXDAOWCBWIHF-UHFFFAOYSA-N 1 2 486.494 3.526 50 0 JHAALO O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024685040 556145277 /nfs/dbraw/zinc/14/52/77/556145277.db2.gz ZKVALIYZFJKITM-UHFFFAOYSA-N 1 2 489.601 3.768 50 0 JHAALO COc1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2C2CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000012930527 556147513 /nfs/dbraw/zinc/14/75/13/556147513.db2.gz DOWACEAJJVDRHG-DEOSSOPVSA-N 1 2 489.663 3.879 50 0 JHAALO COc1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2C2CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000012930527 556147516 /nfs/dbraw/zinc/14/75/16/556147516.db2.gz DOWACEAJJVDRHG-DEOSSOPVSA-N 1 2 489.663 3.879 50 0 JHAALO C[C@@H](NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1ccc2c(c1)OCCO2 ZINC000024989309 556170590 /nfs/dbraw/zinc/17/05/90/556170590.db2.gz BZQUCLHVZPIKPF-CVEARBPZSA-N 1 2 485.585 3.770 50 0 JHAALO CC[N@@H+]1CCc2nc3ccccc3c(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c2C1 ZINC000012979252 556172100 /nfs/dbraw/zinc/17/21/00/556172100.db2.gz JIPKXMWTDCLFPR-UHFFFAOYSA-N 1 2 464.591 3.650 50 0 JHAALO CC[N@H+]1CCc2nc3ccccc3c(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c2C1 ZINC000012979252 556172105 /nfs/dbraw/zinc/17/21/05/556172105.db2.gz JIPKXMWTDCLFPR-UHFFFAOYSA-N 1 2 464.591 3.650 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(N4CCCC4)cc3C)c2)CC1 ZINC000025032936 556172603 /nfs/dbraw/zinc/17/26/03/556172603.db2.gz ACVVZVIPIBFGHV-UHFFFAOYSA-N 1 2 491.057 3.827 50 0 JHAALO CCc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CC[NH+](CC)CC3)ccc2Cl)cc1 ZINC000012988321 556182438 /nfs/dbraw/zinc/18/24/38/556182438.db2.gz HOJIDFDDWCXCBF-UHFFFAOYSA-N 1 2 464.031 3.501 50 0 JHAALO COc1cn(CC(=O)Nc2cccc3ccccc32)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000016974751 556193616 /nfs/dbraw/zinc/19/36/16/556193616.db2.gz XDOZUTJOSMRQBP-UHFFFAOYSA-N 1 2 482.584 3.971 50 0 JHAALO COc1cc(C(=O)Nc2ccc(Nc3nc(N4CCOCC4)cc(C)[nH+]3)cc2)cc(OC)c1OC ZINC000017013211 556203188 /nfs/dbraw/zinc/20/31/88/556203188.db2.gz RIUYLFOUTPQKKP-UHFFFAOYSA-N 1 2 479.537 3.643 50 0 JHAALO O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1)c1cccc(F)c1 ZINC000017150089 556227670 /nfs/dbraw/zinc/22/76/70/556227670.db2.gz RFIYPACKLLCOJW-HSZRJFAPSA-N 1 2 465.500 3.987 50 0 JHAALO CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)cc1 ZINC000017357964 556259758 /nfs/dbraw/zinc/25/97/58/556259758.db2.gz JTCTYXJGGXSRLQ-UHFFFAOYSA-N 1 2 479.602 3.844 50 0 JHAALO Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)cc1 ZINC000018104069 556288063 /nfs/dbraw/zinc/28/80/63/556288063.db2.gz TXOQOVGJIPFORD-UHFFFAOYSA-N 1 2 460.556 3.632 50 0 JHAALO Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)cc1 ZINC000018104069 556288065 /nfs/dbraw/zinc/28/80/65/556288065.db2.gz TXOQOVGJIPFORD-UHFFFAOYSA-N 1 2 460.556 3.632 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@@H](c1[nH+]ccn1C)c1cccc(F)c1 ZINC000018236050 556314011 /nfs/dbraw/zinc/31/40/11/556314011.db2.gz DFCPMNBVUCLGLU-JOCHJYFZSA-N 1 2 470.570 3.562 50 0 JHAALO CCOC(=O)[C@H](Sc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)c1ccccc1 ZINC000013113094 556316529 /nfs/dbraw/zinc/31/65/29/556316529.db2.gz WHCFLBRHPORTRC-JOCHJYFZSA-N 1 2 467.591 3.515 50 0 JHAALO O=C(c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019229442 556336442 /nfs/dbraw/zinc/33/64/42/556336442.db2.gz VTXHBRDSAIXQIG-UHFFFAOYSA-N 1 2 466.467 3.768 50 0 JHAALO C[C@H](c1nnc(S[C@@H](C)C(=O)NC(=O)Nc2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000029145138 556348177 /nfs/dbraw/zinc/34/81/77/556348177.db2.gz OBKZUCCGFALJPW-CABCVRRESA-N 1 2 456.547 3.858 50 0 JHAALO O=C(C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O)N1CC[NH+](Cc2ccsc2)CC1 ZINC000019745532 556365881 /nfs/dbraw/zinc/36/58/81/556365881.db2.gz AVLPXVNMZCWGCU-MHZLTWQESA-N 1 2 497.636 3.951 50 0 JHAALO COc1ccc(CN2CC[NH+](Cc3ccc(OC)c(OC)c3OC)CC2)cc1Br ZINC000019781596 556369466 /nfs/dbraw/zinc/36/94/66/556369466.db2.gz PXWYKDXSOFTGLG-UHFFFAOYSA-N 1 2 465.388 3.801 50 0 JHAALO COc1cccc(N2CC[NH+]([C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)CC2)c1 ZINC000030963578 556390380 /nfs/dbraw/zinc/39/03/80/556390380.db2.gz MZXMZPYTXUGVIG-GOSISDBHSA-N 1 2 492.542 3.700 50 0 JHAALO Cc1ccc(-c2noc([C@H](C)[NH+]3CCN(Cn4c5ccc(Cl)cc5oc4=O)CC3)n2)cc1 ZINC000031784315 556404411 /nfs/dbraw/zinc/40/44/11/556404411.db2.gz VFEVYGSCTSIAAU-INIZCTEOSA-N 1 2 453.930 3.943 50 0 JHAALO Cc1nc(COc2cccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2)cs1 ZINC000032197182 556433381 /nfs/dbraw/zinc/43/33/81/556433381.db2.gz BQYBRMWKULKUDI-UHFFFAOYSA-N 1 2 451.548 3.717 50 0 JHAALO C[C@@H](c1nnc(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000032391457 556434919 /nfs/dbraw/zinc/43/49/19/556434919.db2.gz UVDATCOWHAJWEY-ZDUSSCGKSA-N 1 2 483.552 3.971 50 0 JHAALO CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[NH+](Cc3csc4ccccc34)CC2)c1 ZINC000032757077 556487599 /nfs/dbraw/zinc/48/75/99/556487599.db2.gz JNBZVKOCTQJKHF-UHFFFAOYSA-N 1 2 478.039 3.763 50 0 JHAALO O=S(=O)(NCc1cccnc1-n1cc[nH+]c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000032809781 556499625 /nfs/dbraw/zinc/49/96/25/556499625.db2.gz CYZSXNKMJUAYBG-UHFFFAOYSA-N 1 2 450.364 3.783 50 0 JHAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)NCCc3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000032843794 556509175 /nfs/dbraw/zinc/50/91/75/556509175.db2.gz USOHSXFNVLCZHV-UHFFFAOYSA-N 1 2 451.489 3.793 50 0 JHAALO Cc1cccn2cc(COc3ccc(C(=O)N4C[C@H](C(=O)N(C)C)Oc5ccccc54)cc3)[nH+]c12 ZINC000032899591 556527417 /nfs/dbraw/zinc/52/74/17/556527417.db2.gz PXXQTGLCDYFTIU-XMMPIXPASA-N 1 2 470.529 3.718 50 0 JHAALO COc1ccc(C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1OC ZINC000056896270 563206236 /nfs/dbraw/zinc/20/62/36/563206236.db2.gz HFXBZIOXDNMEQJ-QHCPKHFHSA-N 1 2 464.541 3.531 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000057050756 569594084 /nfs/dbraw/zinc/59/40/84/569594084.db2.gz LPYDABUSRGZHSF-UHFFFAOYSA-N 1 2 458.921 3.898 50 0 JHAALO C[C@H](NC(=O)c1ccccc1NC(=O)C[NH+]1CCN(c2ccc(O)cc2)CC1)c1ccccc1 ZINC000057273649 569595250 /nfs/dbraw/zinc/59/52/50/569595250.db2.gz QULJJTXGWHMVAD-FQEVSTJZSA-N 1 2 458.562 3.644 50 0 JHAALO Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C[N@@H+]1CCCC[C@@H]1CNC(=O)OC(C)(C)C ZINC000060269262 569608622 /nfs/dbraw/zinc/60/86/22/569608622.db2.gz FWXGEQLTCXXIRQ-JOCHJYFZSA-N 1 2 469.630 3.544 50 0 JHAALO Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C[N@H+]1CCCC[C@@H]1CNC(=O)OC(C)(C)C ZINC000060269262 569608623 /nfs/dbraw/zinc/60/86/23/569608623.db2.gz FWXGEQLTCXXIRQ-JOCHJYFZSA-N 1 2 469.630 3.544 50 0 JHAALO Cc1nn(C)c(Cl)c1/C=C/C(=O)NC[C@@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCOCC1 ZINC000060337595 569608732 /nfs/dbraw/zinc/60/87/32/569608732.db2.gz CNLVCSPBFGXYJM-DVBCCOPCSA-N 1 2 456.896 3.604 50 0 JHAALO C[N@@H+]1CCc2nc(NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)sc2C1 ZINC000032997957 569611934 /nfs/dbraw/zinc/61/19/34/569611934.db2.gz XRMKSSIBIPYZSQ-FQEVSTJZSA-N 1 2 450.564 3.607 50 0 JHAALO C[N@H+]1CCc2nc(NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)sc2C1 ZINC000032997957 569611936 /nfs/dbraw/zinc/61/19/36/569611936.db2.gz XRMKSSIBIPYZSQ-FQEVSTJZSA-N 1 2 450.564 3.607 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc3c(c2)[nH+]c2n3CCCCC2)cc1 ZINC000033000000 569613957 /nfs/dbraw/zinc/61/39/57/569613957.db2.gz BBJUDZMNPSPKIH-QFIPXVFZSA-N 1 2 452.580 3.863 50 0 JHAALO CCn1c(C[NH2+][C@@H](c2ccco2)c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000062736099 569614963 /nfs/dbraw/zinc/61/49/63/569614963.db2.gz SVVRPIDJAPZYIC-RUZDIDTESA-N 1 2 480.590 3.549 50 0 JHAALO CCc1ccc(-c2nc3sc(N4CC[NH+](CC(=O)N5CCCC5)CC4)nn3c2NC(C)(C)C)cc1 ZINC000064451974 569617669 /nfs/dbraw/zinc/61/76/69/569617669.db2.gz OLOAWOIRJPNWOT-UHFFFAOYSA-N 1 2 495.697 3.975 50 0 JHAALO Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C)C(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)c1C ZINC000033026607 569621237 /nfs/dbraw/zinc/62/12/37/569621237.db2.gz JFFGTLDQODKZSY-VQTJNVASSA-N 1 2 454.596 3.650 50 0 JHAALO C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1ccc(-n2cc[nH+]c2)cc1 ZINC000033026619 569621246 /nfs/dbraw/zinc/62/12/46/569621246.db2.gz VCCWPTVUFKAJCI-YADARESESA-N 1 2 492.576 3.778 50 0 JHAALO O=C(Nc1ccccc1Cl)N1CC[NH+](CCn2c3ncccc3nc2C(F)(F)F)CC1 ZINC000033281924 569622116 /nfs/dbraw/zinc/62/21/16/569622116.db2.gz VTOVGLTUOSVLSC-UHFFFAOYSA-N 1 2 452.868 3.953 50 0 JHAALO CC(C)CC(=O)N1CCc2ccc(O[C@@H](C)C(=O)N3CC[NH+](C)CC3)cc2[C@@H]1c1ccc(F)cc1 ZINC000034685637 569645166 /nfs/dbraw/zinc/64/51/66/569645166.db2.gz VSXVJXMRCAYSFK-DCFHFQCYSA-N 1 2 481.612 3.887 50 0 JHAALO CCN(C)c1nc(N2CCN(c3ccc(C)cc3)CC2)[nH+]c2c1CN(C(=O)c1ccc(F)cc1)CC2 ZINC000034756167 569656392 /nfs/dbraw/zinc/65/63/92/569656392.db2.gz ZXVMRYPQJKXOHJ-UHFFFAOYSA-N 1 2 488.611 3.905 50 0 JHAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)NC(C)(C)C ZINC000034829964 569663682 /nfs/dbraw/zinc/66/36/82/569663682.db2.gz PLMUKBYJEFXBPD-HXOBKFHXSA-N 1 2 472.630 3.876 50 0 JHAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)NC(C)(C)C ZINC000034829964 569663683 /nfs/dbraw/zinc/66/36/83/569663683.db2.gz PLMUKBYJEFXBPD-HXOBKFHXSA-N 1 2 472.630 3.876 50 0 JHAALO CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(c4ccccc4F)CC3)C2)nc[nH+]1 ZINC000065244849 569669854 /nfs/dbraw/zinc/66/98/54/569669854.db2.gz FKSNYRXYPHILJT-FQEVSTJZSA-N 1 2 454.594 3.783 50 0 JHAALO CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(c4ccccc4F)CC3)C2)[nH+]cn1 ZINC000065244849 569669855 /nfs/dbraw/zinc/66/98/55/569669855.db2.gz FKSNYRXYPHILJT-FQEVSTJZSA-N 1 2 454.594 3.783 50 0 JHAALO CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(c4cccc(C)c4)CC3)C2)nc[nH+]1 ZINC000065244847 569669880 /nfs/dbraw/zinc/66/98/80/569669880.db2.gz QFPRSUFXFOGGPG-QFIPXVFZSA-N 1 2 450.631 3.952 50 0 JHAALO CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(c4cccc(C)c4)CC3)C2)[nH+]cn1 ZINC000065244847 569669882 /nfs/dbraw/zinc/66/98/82/569669882.db2.gz QFPRSUFXFOGGPG-QFIPXVFZSA-N 1 2 450.631 3.952 50 0 JHAALO CNS(=O)(=O)c1cc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)ccc1C ZINC000035362417 569682389 /nfs/dbraw/zinc/68/23/89/569682389.db2.gz PAWANFWQAQXBLT-NRFANRHFSA-N 1 2 461.634 3.612 50 0 JHAALO CNS(=O)(=O)c1cc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccs2)ccc1C ZINC000035362417 569682390 /nfs/dbraw/zinc/68/23/90/569682390.db2.gz PAWANFWQAQXBLT-NRFANRHFSA-N 1 2 461.634 3.612 50 0 JHAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)=NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000067689651 569689952 /nfs/dbraw/zinc/68/99/52/569689952.db2.gz IOOWBMCOQIXLSM-NRFANRHFSA-N 1 2 475.376 3.597 50 0 JHAALO COc1cc(CNC(=O)C[N@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)cc(OC)c1OC ZINC000035404312 569691565 /nfs/dbraw/zinc/69/15/65/569691565.db2.gz XGGNKMQWVRZIFS-UHFFFAOYSA-N 1 2 490.604 3.920 50 0 JHAALO COc1cc(CNC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)cc(OC)c1OC ZINC000035404312 569691567 /nfs/dbraw/zinc/69/15/67/569691567.db2.gz XGGNKMQWVRZIFS-UHFFFAOYSA-N 1 2 490.604 3.920 50 0 JHAALO C[C@@H]1CCC[C@H](C)N1C(=O)C[N@@H+]1Cc2ccccc2C[C@@H]1C(=O)NCCc1ccc(F)cc1 ZINC000078480229 569706283 /nfs/dbraw/zinc/70/62/83/569706283.db2.gz CKOASFLVIVZRQV-OHUGHZGNSA-N 1 2 451.586 3.701 50 0 JHAALO C[C@@H]1CCC[C@H](C)N1C(=O)C[N@H+]1Cc2ccccc2C[C@@H]1C(=O)NCCc1ccc(F)cc1 ZINC000078480229 569706284 /nfs/dbraw/zinc/70/62/84/569706284.db2.gz CKOASFLVIVZRQV-OHUGHZGNSA-N 1 2 451.586 3.701 50 0 JHAALO O=c1[nH]c2ccc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2s1 ZINC000085641863 569711590 /nfs/dbraw/zinc/71/15/90/569711590.db2.gz SZCHSCBGKWQUNR-UHFFFAOYSA-N 1 2 465.600 3.686 50 0 JHAALO CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCCC[N@@H+]1Cc1nc(CNC(=O)c2ccccc2)no1 ZINC000089662011 569719357 /nfs/dbraw/zinc/71/93/57/569719357.db2.gz SGVOPOIASKVKJJ-VQTJNVASSA-N 1 2 469.586 3.754 50 0 JHAALO CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCCC[N@H+]1Cc1nc(CNC(=O)c2ccccc2)no1 ZINC000089662011 569719358 /nfs/dbraw/zinc/71/93/58/569719358.db2.gz SGVOPOIASKVKJJ-VQTJNVASSA-N 1 2 469.586 3.754 50 0 JHAALO CCCn1c(C(=O)NCC[NH+]2CCOCC2)cc2cc(NC(=O)c3ccccc3F)ccc21 ZINC000095544421 569726777 /nfs/dbraw/zinc/72/67/77/569726777.db2.gz ASWVVUZWTVGVAX-UHFFFAOYSA-N 1 2 452.530 3.505 50 0 JHAALO CC[C@@H](C)N1C(=O)[C@@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2 ZINC000036024507 569750294 /nfs/dbraw/zinc/75/02/94/569750294.db2.gz FSKXLJDFTWGODH-RDTXWAMCSA-N 1 2 462.443 3.729 50 0 JHAALO CC[C@H](C)N1C(=O)[C@@H](Cc2ccccc2)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2 ZINC000036027285 569750913 /nfs/dbraw/zinc/75/09/13/569750913.db2.gz NLYVGMXATBZDPK-PGRDOPGGSA-N 1 2 476.042 3.662 50 0 JHAALO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(C)cc3)CC2)N(Cc2ccccc2)C1=O ZINC000036027426 569750937 /nfs/dbraw/zinc/75/09/37/569750937.db2.gz BIJVZCCVDAYJBQ-OFNKIYASSA-N 1 2 455.624 3.523 50 0 JHAALO CC[C@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N([C@@H](C)c2ccccc2)C1=O ZINC000036029873 569751298 /nfs/dbraw/zinc/75/12/98/569751298.db2.gz QXLZGWNKTQIOGC-SFYKDHMMSA-N 1 2 473.614 3.914 50 0 JHAALO CC[C@H](C(=O)N1CC[NH+]([C@H](C(=O)NCCc2ccccn2)C2CCCC2)CC1)c1ccccc1 ZINC000036251434 569758541 /nfs/dbraw/zinc/75/85/41/569758541.db2.gz YNPBHYPOVOOSMJ-UIOOFZCWSA-N 1 2 462.638 3.637 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(OC)cc2)CC1 ZINC000036341164 569764380 /nfs/dbraw/zinc/76/43/80/569764380.db2.gz MPZPDRKXUBSPMA-DEOSSOPVSA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccc(C)c3)C[C@H]2c2cccc(OC)c2)CC1 ZINC000036345637 569768014 /nfs/dbraw/zinc/76/80/14/569768014.db2.gz ZCTMPGIJMFVJMQ-VWLOTQADSA-N 1 2 463.578 3.956 50 0 JHAALO O=C(CNC(=O)C[NH+]1CCC(c2nc3cc(Cl)ccc3o2)CC1)Nc1ccc(F)c(F)c1 ZINC000036393990 569774820 /nfs/dbraw/zinc/77/48/20/569774820.db2.gz WQMYBPPGYKDPJR-UHFFFAOYSA-N 1 2 462.884 3.694 50 0 JHAALO O=C(Cn1c(=O)oc2ccccc21)N(CCC[NH+]1CCOCC1)c1nc2c(cccc2Cl)s1 ZINC000036707083 569780226 /nfs/dbraw/zinc/78/02/26/569780226.db2.gz DIAZKUIZVFIINN-UHFFFAOYSA-N 1 2 486.981 3.613 50 0 JHAALO C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)C1=O ZINC000037207187 569781773 /nfs/dbraw/zinc/78/17/73/569781773.db2.gz ZCZVSYDOHLGCSR-OWJWWREXSA-N 1 2 464.547 3.629 50 0 JHAALO C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)C1=O ZINC000037207187 569781774 /nfs/dbraw/zinc/78/17/74/569781774.db2.gz ZCZVSYDOHLGCSR-OWJWWREXSA-N 1 2 464.547 3.629 50 0 JHAALO Nc1c2c(nn1-c1ccc(F)cc1)nc(NCC[NH+]1CCOCC1)nc2-c1ccc(F)c(Cl)c1 ZINC000037361662 569784206 /nfs/dbraw/zinc/78/42/06/569784206.db2.gz RCBJDFQANSWGBX-UHFFFAOYSA-N 1 2 485.926 3.740 50 0 JHAALO COc1cccc(Cn2c(C(=O)NCC[NH+]3CCOCC3)cc3sc(Br)cc32)c1 ZINC000037542734 569793968 /nfs/dbraw/zinc/79/39/68/569793968.db2.gz IPAUUOKHAXLFAH-UHFFFAOYSA-N 1 2 478.412 3.584 50 0 JHAALO O=C(NCC[NH+]1CCOCC1)c1cc2scc(Br)c2n1Cc1cccc(F)c1 ZINC000037544001 569794120 /nfs/dbraw/zinc/79/41/20/569794120.db2.gz WZZHNCHLGKFGKL-UHFFFAOYSA-N 1 2 466.376 3.715 50 0 JHAALO Cn1ccnc1C(=O)[C@H]1CCCN(C(=O)C[N@H+]2Cc3ccccc3O[C@@H](c3ccsc3)C2)C1 ZINC000104344028 569845182 /nfs/dbraw/zinc/84/51/82/569845182.db2.gz LWMHGYJJGOIYJC-SIKLNZKXSA-N 1 2 464.591 3.539 50 0 JHAALO Cn1ccnc1C(=O)[C@H]1CCCN(C(=O)C[N@@H+]2Cc3ccccc3O[C@@H](c3ccsc3)C2)C1 ZINC000104344028 569845183 /nfs/dbraw/zinc/84/51/83/569845183.db2.gz LWMHGYJJGOIYJC-SIKLNZKXSA-N 1 2 464.591 3.539 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccccc2F)C1 ZINC000105008498 569850125 /nfs/dbraw/zinc/85/01/25/569850125.db2.gz DJAGFMZZNVCFAK-YADARESESA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccccc2F)C1 ZINC000105008498 569850127 /nfs/dbraw/zinc/85/01/27/569850127.db2.gz DJAGFMZZNVCFAK-YADARESESA-N 1 2 467.541 3.787 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccccc2C(=O)OC)cn3C2CC2)CC1 ZINC000051364329 569852211 /nfs/dbraw/zinc/85/22/11/569852211.db2.gz KROCZQJPQVXLMH-UHFFFAOYSA-N 1 2 492.551 3.656 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2ccc(F)cc2)cn3C2CC2)CC1 ZINC000051364384 569852250 /nfs/dbraw/zinc/85/22/50/569852250.db2.gz UCAZPDUPCQCSRD-UHFFFAOYSA-N 1 2 466.532 3.687 50 0 JHAALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F ZINC000229573736 570040586 /nfs/dbraw/zinc/04/05/86/570040586.db2.gz RSTYCLJJXZSRSX-LAUBAEHRSA-N 1 2 475.467 3.901 50 0 JHAALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F ZINC000229573736 570040587 /nfs/dbraw/zinc/04/05/87/570040587.db2.gz RSTYCLJJXZSRSX-LAUBAEHRSA-N 1 2 475.467 3.901 50 0 JHAALO COC(=O)C[C@@H](CC(C)C)c1oc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263586654 570171829 /nfs/dbraw/zinc/17/18/29/570171829.db2.gz WNZQZTHEGWJIPZ-QGZVFWFLSA-N 1 2 459.539 3.614 50 0 biogenic JHAALO COC(=O)C[C@@H](CC(C)C)c1oc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263586654 570171831 /nfs/dbraw/zinc/17/18/31/570171831.db2.gz WNZQZTHEGWJIPZ-QGZVFWFLSA-N 1 2 459.539 3.614 50 0 biogenic JHAALO CC(C)c1ccc(-n2c(O)c([C@H]3c4cc5c(cc4CC[N@H+]3C)OCO5)c(=O)[nH]c2=S)cc1 ZINC000001321753 194085075 /nfs/dbraw/zinc/08/50/75/194085075.db2.gz YFLDXUVFBYNOCL-OAQYLSRUSA-N 1 2 451.548 3.656 50 0 biogenic JHAALO CC(C)c1ccc(-n2c(O)c([C@H]3c4cc5c(cc4CC[N@@H+]3C)OCO5)c(=O)[nH]c2=S)cc1 ZINC000001321753 194085078 /nfs/dbraw/zinc/08/50/78/194085078.db2.gz YFLDXUVFBYNOCL-OAQYLSRUSA-N 1 2 451.548 3.656 50 0 biogenic JHAALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000002301280 194159304 /nfs/dbraw/zinc/15/93/04/194159304.db2.gz IIRQDZZXQIKGIV-UHFFFAOYSA-N 1 2 457.914 3.622 50 0 biogenic JHAALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000002301280 194159306 /nfs/dbraw/zinc/15/93/06/194159306.db2.gz IIRQDZZXQIKGIV-UHFFFAOYSA-N 1 2 457.914 3.622 50 0 biogenic JHAALO O=C(/C=C/c1ccc(-n2cc[nH+]c2)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000009715338 194913324 /nfs/dbraw/zinc/91/33/24/194913324.db2.gz BFMYNAATZHEERU-KPKJPENVSA-N 1 2 472.570 3.572 50 0 JHAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000009913384 195022376 /nfs/dbraw/zinc/02/23/76/195022376.db2.gz SWVNYRPVOWYGOJ-UHFFFAOYSA-N 1 2 460.559 3.526 50 0 JHAALO C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000009953189 195034965 /nfs/dbraw/zinc/03/49/65/195034965.db2.gz JNZPYMZKDRTWOK-QGZVFWFLSA-N 1 2 497.596 3.918 50 0 JHAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)CC2 ZINC000009953473 195035461 /nfs/dbraw/zinc/03/54/61/195035461.db2.gz ICICSFZSGCOZQL-UHFFFAOYSA-N 1 2 473.573 3.673 50 0 JHAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)CC2 ZINC000009953473 195035464 /nfs/dbraw/zinc/03/54/64/195035464.db2.gz ICICSFZSGCOZQL-UHFFFAOYSA-N 1 2 473.573 3.673 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCCCC(=O)c3ccc(Br)cc3)nc2)CC1 ZINC000012609922 195053858 /nfs/dbraw/zinc/05/38/58/195053858.db2.gz TYLNEKQLDWKTDN-UHFFFAOYSA-N 1 2 498.468 3.535 50 0 JHAALO CCOc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(N3CC[NH+](CC)CC3)c2c1 ZINC000009969414 195042512 /nfs/dbraw/zinc/04/25/12/195042512.db2.gz QNNLVAYOWJSEKC-UHFFFAOYSA-N 1 2 455.580 3.617 50 0 JHAALO O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCC[N@@H+](Cc2ccc(F)cc2)CC1 ZINC000012630559 195062591 /nfs/dbraw/zinc/06/25/91/195062591.db2.gz WRUCKZLPFDBIAE-UHFFFAOYSA-N 1 2 467.566 3.975 50 0 JHAALO O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCC[N@H+](Cc2ccc(F)cc2)CC1 ZINC000012630559 195062592 /nfs/dbraw/zinc/06/25/92/195062592.db2.gz WRUCKZLPFDBIAE-UHFFFAOYSA-N 1 2 467.566 3.975 50 0 JHAALO CCCCn1c(SCC(=O)NC(=O)c2ccc(OC(F)F)cc2)nnc1[C@@H](CC)[NH+](C)C ZINC000012635144 195066617 /nfs/dbraw/zinc/06/66/17/195066617.db2.gz PSZNZPWKRQAKJN-MRXNPFEDSA-N 1 2 469.558 3.741 50 0 JHAALO Cn1c(=O)c2c(nc1SCC(=O)N1CC[NH+](C/C=C/c3ccccc3)CC1)sc1c2CCCC1 ZINC000012734958 195099825 /nfs/dbraw/zinc/09/98/25/195099825.db2.gz PCOHEIORHKQIIK-JXMROGBWSA-N 1 2 494.686 3.824 50 0 JHAALO CNC(=O)c1ccc(NC(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cc1 ZINC000012754051 195107538 /nfs/dbraw/zinc/10/75/38/195107538.db2.gz JJZFJGZVRNRQCY-AREMUKBSSA-N 1 2 459.546 3.650 50 0 JHAALO CNC(=O)c1ccc(NC(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cc1 ZINC000012754051 195107539 /nfs/dbraw/zinc/10/75/39/195107539.db2.gz JJZFJGZVRNRQCY-AREMUKBSSA-N 1 2 459.546 3.650 50 0 JHAALO O=C(COc1ccc(Cl)cc1Br)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000012805333 195141295 /nfs/dbraw/zinc/14/12/95/195141295.db2.gz QVOOZNZDLVEZMF-GOSISDBHSA-N 1 2 453.764 3.671 50 0 JHAALO CCn1nc(C)c(C[NH+]2CCN(C(=O)c3ccccc3OCc3c(C)noc3C)CC2)c1C ZINC000020617757 195189563 /nfs/dbraw/zinc/18/95/63/195189563.db2.gz XEHNCNKDBCVMSS-UHFFFAOYSA-N 1 2 451.571 3.662 50 0 JHAALO O=C(COc1ccc(-c2csc3ccccc32)cc1C[NH+]1CCOCC1)N1CCC(O)CC1 ZINC000020996687 195264458 /nfs/dbraw/zinc/26/44/58/195264458.db2.gz AADAUOAZYYETSR-UHFFFAOYSA-N 1 2 466.603 3.763 50 0 JHAALO Cc1ccc(OCC(=O)N2CCOc3ccc(CN4CC[NH+](Cc5ccccn5)CC4)cc3C2)cc1 ZINC000020996735 195264878 /nfs/dbraw/zinc/26/48/78/195264878.db2.gz WRTHJIYSWIQBOE-UHFFFAOYSA-N 1 2 486.616 3.508 50 0 JHAALO CCOc1ccc(-c2cc(C(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)[nH]n2)cc1 ZINC000021017142 195266903 /nfs/dbraw/zinc/26/69/03/195266903.db2.gz YMGMVABNWAZWEE-UHFFFAOYSA-N 1 2 454.958 3.966 50 0 JHAALO COc1ccc(Nc2ncc3c(n2)CC[N@@H+](Cc2cc(OC)c(OC)c(OC)c2)C3)c(OC)c1 ZINC000021038639 195270388 /nfs/dbraw/zinc/27/03/88/195270388.db2.gz XINAVQYWKAHHIT-UHFFFAOYSA-N 1 2 466.538 3.822 50 0 JHAALO COc1ccc(Nc2ncc3c(n2)CC[N@H+](Cc2cc(OC)c(OC)c(OC)c2)C3)c(OC)c1 ZINC000021038639 195270390 /nfs/dbraw/zinc/27/03/90/195270390.db2.gz XINAVQYWKAHHIT-UHFFFAOYSA-N 1 2 466.538 3.822 50 0 JHAALO O=C(NCCCN1CCCC1=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021158921 195285904 /nfs/dbraw/zinc/28/59/04/195285904.db2.gz BMUJPYQDUQENDA-UHFFFAOYSA-N 1 2 477.584 3.569 50 0 JHAALO Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000021324105 195294602 /nfs/dbraw/zinc/29/46/02/195294602.db2.gz FARGWRLWAWIWIJ-GOSISDBHSA-N 1 2 462.516 3.588 50 0 JHAALO COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[N@H+]2CC=C(c3c(OC)cc(OC)cc3OC)CC2)c1C ZINC000057981295 195360953 /nfs/dbraw/zinc/36/09/53/195360953.db2.gz UBERRONROWPAKP-INIZCTEOSA-N 1 2 456.539 3.804 50 0 JHAALO COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[N@@H+]2CC=C(c3c(OC)cc(OC)cc3OC)CC2)c1C ZINC000057981295 195360955 /nfs/dbraw/zinc/36/09/55/195360955.db2.gz UBERRONROWPAKP-INIZCTEOSA-N 1 2 456.539 3.804 50 0 JHAALO CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CC[NH+](CCOc3ccccc3Cl)CC2)c1C ZINC000096503681 130111507 /nfs/dbraw/zinc/11/15/07/130111507.db2.gz CEKHMPXJDPVSLA-GOSISDBHSA-N 1 2 461.990 3.729 50 0 JHAALO CC(C)c1ccc(N(CC(=O)N2CCN(c3cccc[nH+]3)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000009467105 519836611 /nfs/dbraw/zinc/83/66/11/519836611.db2.gz KWFRFELJTFOLJI-UHFFFAOYSA-N 1 2 478.618 3.749 50 0 JHAALO CCOC(=O)N1CC[NH+]([C@@H](c2ccc(F)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000022698245 520956704 /nfs/dbraw/zinc/95/67/04/520956704.db2.gz VHYAECCVIGIMMQ-QHCPKHFHSA-N 1 2 469.513 3.506 50 0 JHAALO CCN(Cc1ccccc1)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2F)c1 ZINC000033033655 521368002 /nfs/dbraw/zinc/36/80/02/521368002.db2.gz ZUAGMSMLFTUKSG-UHFFFAOYSA-N 1 2 496.608 3.698 50 0 JHAALO CCCN(C)c1nc(SCc2ccc(C(=O)N3CCN(C(C)=O)CC3)cc2)[nH+]c(C)c1C ZINC000036062943 521519238 /nfs/dbraw/zinc/51/92/38/521519238.db2.gz FVUBDGSOCRLWOQ-UHFFFAOYSA-N 1 2 455.628 3.536 50 0 JHAALO COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CC[N@H+](Cc1ccc(OC)c(F)c1)CC2 ZINC000020454644 521776690 /nfs/dbraw/zinc/77/66/90/521776690.db2.gz ADNOFPKOFGFJIL-UHFFFAOYSA-N 1 2 486.565 3.524 50 0 JHAALO COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CC[N@@H+](Cc1ccc(OC)c(F)c1)CC2 ZINC000020454644 521776698 /nfs/dbraw/zinc/77/66/98/521776698.db2.gz ADNOFPKOFGFJIL-UHFFFAOYSA-N 1 2 486.565 3.524 50 0 JHAALO COC[C@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1 ZINC000036207130 522786646 /nfs/dbraw/zinc/78/66/46/522786646.db2.gz IMFQPVHZCWCMNP-GOSISDBHSA-N 1 2 465.575 3.670 50 0 JHAALO COC[C@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1 ZINC000036207130 522786655 /nfs/dbraw/zinc/78/66/55/522786655.db2.gz IMFQPVHZCWCMNP-GOSISDBHSA-N 1 2 465.575 3.670 50 0 JHAALO COc1cc(OC)cc([C@H](NC(=O)c2cccc(I)c2)c2[nH+]ccn2C)c1 ZINC000012520628 522883090 /nfs/dbraw/zinc/88/30/90/522883090.db2.gz TVKZRPQBVJVARP-SFHVURJKSA-N 1 2 477.302 3.561 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1C[N@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000016623964 523269954 /nfs/dbraw/zinc/26/99/54/523269954.db2.gz SBHJVMRSHFRJTK-UHFFFAOYSA-N 1 2 496.555 3.728 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1C[N@@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000016623964 523269968 /nfs/dbraw/zinc/26/99/68/523269968.db2.gz SBHJVMRSHFRJTK-UHFFFAOYSA-N 1 2 496.555 3.728 50 0 JHAALO COc1ccc(-n2c(=O)c3c4c(sc3nc2SCC(=O)Nc2nccs2)C[N@@H+](C)CC4)cc1 ZINC000020438485 523309613 /nfs/dbraw/zinc/30/96/13/523309613.db2.gz LPLVEOKBZMCNNV-UHFFFAOYSA-N 1 2 499.643 3.631 50 0 aggregator JHAALO COc1ccc(-n2c(=O)c3c4c(sc3nc2SCC(=O)Nc2nccs2)C[N@H+](C)CC4)cc1 ZINC000020438485 523309622 /nfs/dbraw/zinc/30/96/22/523309622.db2.gz LPLVEOKBZMCNNV-UHFFFAOYSA-N 1 2 499.643 3.631 50 0 aggregator JHAALO CCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCc3ccccc3OC)C3CCCC3)CC2)cc1 ZINC000036255747 523885826 /nfs/dbraw/zinc/88/58/26/523885826.db2.gz YLTBNOCKUPHGCE-MHZLTWQESA-N 1 2 477.649 3.933 50 0 JHAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4cccc(SC)c4)CC3)c2c1 ZINC000022752952 524061565 /nfs/dbraw/zinc/06/15/65/524061565.db2.gz NGTSRFJHFKEKPL-UHFFFAOYSA-N 1 2 451.592 3.834 50 0 biogenic,in-vitro JHAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)NCCN3CCOCC3)co2)Cc2ccccc2)c1 ZINC000036073725 524099485 /nfs/dbraw/zinc/09/94/85/524099485.db2.gz PZTCPUPPOYELLJ-UHFFFAOYSA-N 1 2 462.594 3.556 50 0 JHAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)NCCN3CCOCC3)co2)Cc2ccccc2)c1 ZINC000036073725 524099495 /nfs/dbraw/zinc/09/94/95/524099495.db2.gz PZTCPUPPOYELLJ-UHFFFAOYSA-N 1 2 462.594 3.556 50 0 JHAALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2=S)CC1 ZINC000022809036 524162820 /nfs/dbraw/zinc/16/28/20/524162820.db2.gz GUALWPGBGGGQOY-SFHVURJKSA-N 1 2 497.068 3.966 50 0 JHAALO Cc1cccc(C)c1NC(=O)C[NH+]1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2 ZINC000067317542 524273393 /nfs/dbraw/zinc/27/33/93/524273393.db2.gz ATCCFPFEJJDFIV-UHFFFAOYSA-N 1 2 462.472 3.914 50 0 JHAALO Cc1cccc(C[NH+]2CCN(C(=O)c3cn(C(C)C)cc(C(=O)NCc4ccccc4)c3=O)CC2)c1 ZINC000014879027 524400426 /nfs/dbraw/zinc/40/04/26/524400426.db2.gz WOKPSWPWBHEJOW-UHFFFAOYSA-N 1 2 486.616 3.626 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)Nc3ccccc3C)[nH]c(=O)c2C1 ZINC000020467756 524455135 /nfs/dbraw/zinc/45/51/35/524455135.db2.gz YCMUCZMDKQXNPV-UHFFFAOYSA-N 1 2 450.564 3.788 50 0 JHAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)Nc3ccccc3C)[nH]c(=O)c2C1 ZINC000020467756 524455147 /nfs/dbraw/zinc/45/51/47/524455147.db2.gz YCMUCZMDKQXNPV-UHFFFAOYSA-N 1 2 450.564 3.788 50 0 JHAALO COc1ccc(OC)c(C[NH+]2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)CC2)c1 ZINC000022799604 524828250 /nfs/dbraw/zinc/82/82/50/524828250.db2.gz BVSNNCLLHJPGFH-UHFFFAOYSA-N 1 2 476.602 3.987 50 0 JHAALO C[C@]1(C(=O)NC2CCCCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000021864553 525200473 /nfs/dbraw/zinc/20/04/73/525200473.db2.gz PXARLCCQIGPEIZ-HHHXNRCGSA-N 1 2 482.625 3.524 50 0 JHAALO Cc1ccc(OCc2c(C(=O)N[C@H](C)c3cccs3)c(=O)cc(C)n2CC[NH+]2CCOCC2)cc1 ZINC000014985690 525443488 /nfs/dbraw/zinc/44/34/88/525443488.db2.gz SXJGWJHFIHSOHA-OAQYLSRUSA-N 1 2 495.645 3.929 50 0 JHAALO COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccccc3OC)c(N3CCOCC3)[nH+]c2c1 ZINC000012281199 525625402 /nfs/dbraw/zinc/62/54/02/525625402.db2.gz RTRRAYFYWSAGEZ-QHCPKHFHSA-N 1 2 491.588 3.910 50 0 JHAALO Cc1c(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)sc2nc3n(c(=O)c12)CCC3 ZINC000016263081 525635885 /nfs/dbraw/zinc/63/58/85/525635885.db2.gz LKPMEQIGEZXKRL-QGZVFWFLSA-N 1 2 453.955 3.619 50 0 JHAALO Cc1c(C(=O)OC(C)C)sc2nc(C[N@H+](C[C@H](O)COc3ccccc3C)C(C)C)[nH]c(=O)c12 ZINC000036207413 525670366 /nfs/dbraw/zinc/67/03/66/525670366.db2.gz NIXWJCRWWQFROC-SFHVURJKSA-N 1 2 487.622 3.817 50 0 JHAALO Cc1c(C(=O)OC(C)C)sc2nc(C[N@@H+](C[C@H](O)COc3ccccc3C)C(C)C)[nH]c(=O)c12 ZINC000036207413 525670373 /nfs/dbraw/zinc/67/03/73/525670373.db2.gz NIXWJCRWWQFROC-SFHVURJKSA-N 1 2 487.622 3.817 50 0 JHAALO Cc1ccc(-c2ccc(N3CCN(c4cccc[nH+]4)CC3)nn2)cc1S(=O)(=O)N1CCCCCC1 ZINC000065009530 525754903 /nfs/dbraw/zinc/75/49/03/525754903.db2.gz ZMJBGJFTBAPBNZ-UHFFFAOYSA-N 1 2 492.649 3.738 50 0 JHAALO Cc1cc(=O)c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(Cc2ccccc2F)n1C ZINC000014958128 526126175 /nfs/dbraw/zinc/12/61/75/526126175.db2.gz SNHDIAWALZMZKO-DHZHZOJOSA-N 1 2 459.565 3.895 50 0 JHAALO Cc1ccc2c(C[NH+]3CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)cc(=O)oc2c1 ZINC000020407866 526130435 /nfs/dbraw/zinc/13/04/35/526130435.db2.gz QWZUBSNFKWKAPX-UHFFFAOYSA-N 1 2 459.468 3.877 50 0 JHAALO C[C@@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022810624 526178973 /nfs/dbraw/zinc/17/89/73/526178973.db2.gz OJEMUJSMDRTTLC-CVEARBPZSA-N 1 2 466.607 3.717 50 0 JHAALO COc1cccc(Sc2ccc(N3CCC(C(=O)N4CCN(c5cccc[nH+]5)CC4)CC3)nn2)c1 ZINC000044165910 526245865 /nfs/dbraw/zinc/24/58/65/526245865.db2.gz GFZJYSXWHRCWMO-UHFFFAOYSA-N 1 2 490.633 3.597 50 0 JHAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)[C@H]1CCCN(c2nc3cc(Cl)ccc3[nH]2)C1 ZINC000033071572 526314584 /nfs/dbraw/zinc/31/45/84/526314584.db2.gz KUOBRSRKXZDMHD-SFHVURJKSA-N 1 2 485.007 3.510 50 0 JHAALO O=C(NCC[NH+]1CCOCC1)c1cccc([C@@H]2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)c1 ZINC000033035429 526320325 /nfs/dbraw/zinc/32/03/25/526320325.db2.gz IWFXFWAAEKCGMW-OAQYLSRUSA-N 1 2 471.001 3.814 50 0 JHAALO O=C(C[NH+]1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)Nc1ccc(Cl)cc1 ZINC000067317595 526731296 /nfs/dbraw/zinc/73/12/96/526731296.db2.gz RUEAHEOCYDNSPK-UHFFFAOYSA-N 1 2 468.863 3.951 50 0 JHAALO O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[NH+](Cc2ccco2)CC1)c1cccs1 ZINC000045871345 526863658 /nfs/dbraw/zinc/86/36/58/526863658.db2.gz NEUDQSGBRPXEMZ-QFIPXVFZSA-N 1 2 462.575 3.508 50 0 JHAALO Cc1nc(Nc2ccc(NC(=O)Nc3ccc4c(c3)OCCO4)cc2)cc(N2CCOCC2)[nH+]1 ZINC000021795838 527003901 /nfs/dbraw/zinc/00/39/01/527003901.db2.gz ALCGQIVGHPHFPB-UHFFFAOYSA-N 1 2 462.510 3.780 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 ZINC000016470834 527453320 /nfs/dbraw/zinc/45/33/20/527453320.db2.gz HVDODPAENJKMLI-NRFANRHFSA-N 1 2 472.998 3.768 50 0 JHAALO CCCn1c(C(=O)NCC[NH+]2CCOCC2)cc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 ZINC000096276573 535584006 /nfs/dbraw/zinc/58/40/06/535584006.db2.gz ZYQHAAARAYSIIR-UHFFFAOYSA-N 1 2 499.011 3.784 50 0 JHAALO COc1ccc(N(C[C@H](O)Cn2c(C)[nH+]c3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000895680 553832184 /nfs/dbraw/zinc/83/21/84/553832184.db2.gz DINSBPGJMCGVAB-OAQYLSRUSA-N 1 2 465.575 3.918 50 0 JHAALO CCOC(=O)c1c[nH+]c2c(C)c(C)ccc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000000953512 553882383 /nfs/dbraw/zinc/88/23/83/553882383.db2.gz MDERRFFRKIETRV-UHFFFAOYSA-N 1 2 477.546 3.785 50 0 JHAALO CC[C@H](c1nnc(SCC(=O)NCCc2ccc(F)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000002618885 554243655 /nfs/dbraw/zinc/24/36/55/554243655.db2.gz XTRFKHPCQQIJRU-OAQYLSRUSA-N 1 2 455.603 3.929 50 0 JHAALO Cc1cc(N2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc43)CC2)nc(C(C)C)[nH+]1 ZINC000008744914 554648053 /nfs/dbraw/zinc/64/80/53/554648053.db2.gz NSXCPFAZMNJAEF-UHFFFAOYSA-N 1 2 482.588 3.629 50 0 JHAALO CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCn4cc[nH+]c4)c12)OC(C)(C)CC3 ZINC000008791859 554685192 /nfs/dbraw/zinc/68/51/92/554685192.db2.gz GQJAOXUTBHOMQE-UHFFFAOYSA-N 1 2 453.539 3.631 50 0 biogenic JHAALO O=C(NCCCn1cc[nH+]c1)c1nn2c(nc(-c3ccco3)cc2C(F)(F)F)c1Br ZINC000008854055 554749781 /nfs/dbraw/zinc/74/97/81/554749781.db2.gz OTHFQWLGAFVRBV-UHFFFAOYSA-N 1 2 483.248 3.787 50 0 JHAALO O=C(C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000008965642 554840393 /nfs/dbraw/zinc/84/03/93/554840393.db2.gz YPDDYAQEUMHGAC-HXUWFJFHSA-N 1 2 470.620 3.856 50 0 JHAALO O=C(C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000008965642 554840396 /nfs/dbraw/zinc/84/03/96/554840396.db2.gz YPDDYAQEUMHGAC-HXUWFJFHSA-N 1 2 470.620 3.856 50 0 JHAALO CCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CC[NH+](CC)CC3)cc21 ZINC000009118982 554909343 /nfs/dbraw/zinc/90/93/43/554909343.db2.gz RKBIPRZSEOWVOA-UHFFFAOYSA-N 1 2 457.571 3.525 50 0 JHAALO COC(=O)C1=C(N)Oc2cc(C)n(CCCn3cc[nH+]c3)c(=O)c2[C@@H]1c1ccc(Cl)cc1Cl ZINC000009123958 554914726 /nfs/dbraw/zinc/91/47/26/554914726.db2.gz XLMCVWRHUTWKSL-SFHVURJKSA-N 1 2 489.359 3.618 50 0 JHAALO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2)cc1 ZINC000009219841 554988721 /nfs/dbraw/zinc/98/87/21/554988721.db2.gz DYEWYBOVQASBMI-HSZRJFAPSA-N 1 2 460.559 3.765 50 0 JHAALO C[C@@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)n1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000009276660 555048822 /nfs/dbraw/zinc/04/88/22/555048822.db2.gz ZDDSGIMINFPCJG-NRFANRHFSA-N 1 2 495.649 3.511 50 0 JHAALO O=C(CN(c1cc[nH+]cc1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCCC2)cc1 ZINC000009338584 555106900 /nfs/dbraw/zinc/10/69/00/555106900.db2.gz DAWFSIMBWTYZDH-UHFFFAOYSA-N 1 2 450.564 3.906 50 0 JHAALO C[C@H](c1nnc(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009465233 555239119 /nfs/dbraw/zinc/23/91/19/555239119.db2.gz UQRBIUPYPHMQRP-DYESRHJHSA-N 1 2 469.586 3.721 50 0 JHAALO CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C[N@@H+]2CCC[C@@H]2c2cccn2C)c1 ZINC000009664836 555374819 /nfs/dbraw/zinc/37/48/19/555374819.db2.gz MADZRRROGJBGFQ-HSZRJFAPSA-N 1 2 452.580 3.626 50 0 JHAALO CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C[N@H+]2CCC[C@@H]2c2cccn2C)c1 ZINC000009664836 555374820 /nfs/dbraw/zinc/37/48/20/555374820.db2.gz MADZRRROGJBGFQ-HSZRJFAPSA-N 1 2 452.580 3.626 50 0 JHAALO O=C(C[N@@H+]1CCC[C@H]1c1cccs1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000009671708 555391759 /nfs/dbraw/zinc/39/17/59/555391759.db2.gz AWFZSWIIYGRQFI-SFHVURJKSA-N 1 2 454.017 3.962 50 0 JHAALO O=C(C[N@H+]1CCC[C@H]1c1cccs1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000009671708 555391764 /nfs/dbraw/zinc/39/17/64/555391764.db2.gz AWFZSWIIYGRQFI-SFHVURJKSA-N 1 2 454.017 3.962 50 0 JHAALO Cc1cc(N2CCN(CN3C(=O)N[C@](Cc4ccccc4)(c4ccccc4)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000009683787 555412424 /nfs/dbraw/zinc/41/24/24/555412424.db2.gz JSTCYDXIEGPRKE-GDLZYMKVSA-N 1 2 498.631 3.678 50 0 JHAALO CCOc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cccc(S(=O)(=O)CC)c3)sc2c1 ZINC000009707936 555431765 /nfs/dbraw/zinc/43/17/65/555431765.db2.gz HVGKAHZHQPUTGN-UHFFFAOYSA-N 1 2 461.609 3.697 50 0 JHAALO O=C(c1ccccc1Br)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000019848469 555509858 /nfs/dbraw/zinc/50/98/58/555509858.db2.gz YXXMSVMUSHCGHX-UHFFFAOYSA-N 1 2 492.373 3.656 50 0 JHAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1ccc(I)cc1 ZINC000019893530 555531564 /nfs/dbraw/zinc/53/15/64/555531564.db2.gz GQWGKCIYTXJMJE-QPJJXVBHSA-N 1 2 461.347 3.561 50 0 JHAALO CCCOc1cccc([C@H]2C(S(=O)(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CC[NH+](C)C)c1 ZINC000019897747 555533275 /nfs/dbraw/zinc/53/32/75/555533275.db2.gz SENVIZVOISXIBR-FQEVSTJZSA-N 1 2 478.998 3.817 50 0 JHAALO Cn1c2ccc(NS(=O)(=O)c3ccccc3)cc2[nH+]c1CCCNC(=O)c1ccc(Cl)nc1 ZINC000013691839 555586191 /nfs/dbraw/zinc/58/61/91/555586191.db2.gz QZZSIAGLDBGFKM-UHFFFAOYSA-N 1 2 483.981 3.785 50 0 JHAALO O=S(=O)(c1cccc(-c2cs/c(=N\c3ccccc3)n2CC[NH+]2CCOCC2)c1)N1CCCC1 ZINC000013769552 555614078 /nfs/dbraw/zinc/61/40/78/555614078.db2.gz YMRKXHXLWKJNCA-QPLCGJKRSA-N 1 2 498.674 3.566 50 0 JHAALO CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N2CC[NH+](C)CC2)[C@@H]1c1ccccc1 ZINC000020169545 555680509 /nfs/dbraw/zinc/68/05/09/555680509.db2.gz VBGKZBXJQMLQMT-QFIPXVFZSA-N 1 2 465.648 3.988 50 0 JHAALO C[C@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1 ZINC000014247188 555750927 /nfs/dbraw/zinc/75/09/27/555750927.db2.gz NHXDGMGHNHMAPD-HXUWFJFHSA-N 1 2 497.640 3.646 50 0 JHAALO Cc1cc(SCC(=O)NCc2ccc(N3CCOCC3)[nH+]c2)c(C)cc1Br ZINC000011126239 555761826 /nfs/dbraw/zinc/76/18/26/555761826.db2.gz NTOXDRKATCAKOZ-UHFFFAOYSA-N 1 2 450.402 3.706 50 0 JHAALO CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCCc1cn2ccccc2[nH+]1 ZINC000011534647 555786137 /nfs/dbraw/zinc/78/61/37/555786137.db2.gz FBYARPONIZLARQ-UHFFFAOYSA-N 1 2 468.513 3.502 50 0 JHAALO Cn1c([C@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NCCCn3cc[nH+]c3)c21 ZINC000011789546 555824551 /nfs/dbraw/zinc/82/45/51/555824551.db2.gz HBVUWVUVWCKXFG-JOCHJYFZSA-N 1 2 478.597 3.960 50 0 JHAALO Cn1cc[nH+]c1[C@@H]1CCCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O ZINC000011789680 555824931 /nfs/dbraw/zinc/82/49/31/555824931.db2.gz TUFOZQUJSMYAJZ-HFZDXXHNSA-N 1 2 476.602 3.822 50 0 JHAALO O=C(Cn1cc[nH+]c1)N1CCC2(C[C@@H]2C(=O)NCCC(c2ccccc2)c2ccccc2)CC1 ZINC000014989990 555842330 /nfs/dbraw/zinc/84/23/30/555842330.db2.gz BYXIJESLCFNGKM-RUZDIDTESA-N 1 2 456.590 3.850 50 0 JHAALO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000020644052 555846179 /nfs/dbraw/zinc/84/61/79/555846179.db2.gz OGXHGKWODOUXIS-MRXNPFEDSA-N 1 2 471.026 3.991 50 0 JHAALO C[C@@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000020644052 555846183 /nfs/dbraw/zinc/84/61/83/555846183.db2.gz OGXHGKWODOUXIS-MRXNPFEDSA-N 1 2 471.026 3.991 50 0 JHAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)Nc4cccc(C)c4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414879 555906516 /nfs/dbraw/zinc/90/65/16/555906516.db2.gz JEPLCOPHGYCLII-QHCPKHFHSA-N 1 2 498.543 3.538 50 0 biogenic JHAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)Nc4cccc(C)c4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414879 555906518 /nfs/dbraw/zinc/90/65/18/555906518.db2.gz JEPLCOPHGYCLII-QHCPKHFHSA-N 1 2 498.543 3.538 50 0 biogenic JHAALO COc1ccc(C[NH+]2CCN(C(=O)c3cccc(S(=O)(=O)Nc4ccccc4F)c3)CC2)cc1 ZINC000022276828 555914341 /nfs/dbraw/zinc/91/43/41/555914341.db2.gz PEBXZKAJLSVXKK-UHFFFAOYSA-N 1 2 483.565 3.593 50 0 JHAALO CCn1c(C)[nH+]c2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N[C@@H]3CCOC(C)(C)C3)c21 ZINC000012161417 555930989 /nfs/dbraw/zinc/93/09/89/555930989.db2.gz GJXIRWUILOOVJA-QGZVFWFLSA-N 1 2 470.595 3.853 50 0 JHAALO CC(C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012321170 555951521 /nfs/dbraw/zinc/95/15/21/555951521.db2.gz RURKTIABIVTQMZ-QHCPKHFHSA-N 1 2 488.617 3.585 50 0 JHAALO Cc1cc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)ccc1F ZINC000022851673 555958248 /nfs/dbraw/zinc/95/82/48/555958248.db2.gz UZKJBCSMJUDWJV-XMMPIXPASA-N 1 2 497.592 3.705 50 0 JHAALO Cc1cc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)ccc1F ZINC000022851675 555958335 /nfs/dbraw/zinc/95/83/35/555958335.db2.gz UZKJBCSMJUDWJV-DEOSSOPVSA-N 1 2 497.592 3.705 50 0 JHAALO CC[N@H+](CCCNC(=O)[C@@H]1CCCN(c2nnc(-n3cccc3)s2)C1)c1cccc(C)c1 ZINC000015728119 555967944 /nfs/dbraw/zinc/96/79/44/555967944.db2.gz LGZOLHLWRRXELE-HXUWFJFHSA-N 1 2 452.628 3.886 50 0 JHAALO CC[N@@H+](CCCNC(=O)[C@@H]1CCCN(c2nnc(-n3cccc3)s2)C1)c1cccc(C)c1 ZINC000015728119 555967949 /nfs/dbraw/zinc/96/79/49/555967949.db2.gz LGZOLHLWRRXELE-HXUWFJFHSA-N 1 2 452.628 3.886 50 0 JHAALO COc1ccc(-c2n[nH]cc2C[NH+]2CCN(C(=O)c3[nH]nc4c3CCc3cc(OC)ccc3-4)CC2)cc1 ZINC000015729176 555969645 /nfs/dbraw/zinc/96/96/45/555969645.db2.gz MKDVURHADORQSS-UHFFFAOYSA-N 1 2 498.587 3.541 50 0 JHAALO COc1ccc(NC(=O)CN2CC[NH+](Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1Cl ZINC000022920260 555974057 /nfs/dbraw/zinc/97/40/57/555974057.db2.gz GAOZNCOLSXAHGT-UHFFFAOYSA-N 1 2 455.942 3.520 50 0 biogenic,in-vitro JHAALO Fc1ccc(-n2c(=S)n(CN3CC[NH+](Cc4ccccn4)CC3)nc2-c2ccncc2)cc1 ZINC000022924562 555977013 /nfs/dbraw/zinc/97/70/13/555977013.db2.gz JSFYZQNEAHQUHY-UHFFFAOYSA-N 1 2 461.570 3.775 50 0 JHAALO Cc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1 ZINC000022926660 555977860 /nfs/dbraw/zinc/97/78/60/555977860.db2.gz SQLMPKOUAVWDEZ-XMMPIXPASA-N 1 2 473.602 3.562 50 0 JHAALO C[C@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)N1CCC[N@H+](CC(=O)NC(C)(C)C)CC1 ZINC000022927217 555978063 /nfs/dbraw/zinc/97/80/63/555978063.db2.gz STJCUSZWXXBARR-QGZVFWFLSA-N 1 2 467.639 3.635 50 0 JHAALO C[C@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)N1CCC[N@@H+](CC(=O)NC(C)(C)C)CC1 ZINC000022927217 555978065 /nfs/dbraw/zinc/97/80/65/555978065.db2.gz STJCUSZWXXBARR-QGZVFWFLSA-N 1 2 467.639 3.635 50 0 JHAALO Cc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)sc2c1 ZINC000022997567 555997210 /nfs/dbraw/zinc/99/72/10/555997210.db2.gz UOOLWUSJMUGBIY-NRFANRHFSA-N 1 2 453.564 3.500 50 0 JHAALO Cc1cc2nc(N(CCC[NH+]3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)sc2c(C)c1 ZINC000022997810 555997651 /nfs/dbraw/zinc/99/76/51/555997651.db2.gz RIFVJSJPWXYHGY-JOCHJYFZSA-N 1 2 467.591 3.808 50 0 JHAALO Cc1ccccc1CC(=O)N1CCC2(C[C@H]2C(=O)N2CC[NH+](Cc3cccc(F)c3)CC2)CC1 ZINC000023129313 556018488 /nfs/dbraw/zinc/01/84/88/556018488.db2.gz PPCVTLMRYIPBMK-VWLOTQADSA-N 1 2 463.597 3.650 50 0 JHAALO COc1cc(OC)cc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](Cc2ccccc2)C3)c1 ZINC000023153787 556024404 /nfs/dbraw/zinc/02/44/04/556024404.db2.gz DVZCUOWKVLEMAK-UHFFFAOYSA-N 1 2 451.548 3.675 50 0 JHAALO COc1cc(OC)cc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](Cc2ccccc2)C3)c1 ZINC000023153787 556024409 /nfs/dbraw/zinc/02/44/09/556024409.db2.gz DVZCUOWKVLEMAK-UHFFFAOYSA-N 1 2 451.548 3.675 50 0 JHAALO C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023248287 556034394 /nfs/dbraw/zinc/03/43/94/556034394.db2.gz IKGIDVYCKCZIST-GOSISDBHSA-N 1 2 450.608 3.568 50 0 JHAALO COc1ccccc1[C@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN21)[NH+]1CCCC1 ZINC000012557661 556045737 /nfs/dbraw/zinc/04/57/37/556045737.db2.gz PVBPDMXMNROPQY-QFIPXVFZSA-N 1 2 496.633 3.743 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2)c1ccc(Cl)cc1 ZINC000012559051 556049381 /nfs/dbraw/zinc/04/93/81/556049381.db2.gz LTQXODHUFBUSTF-HSZRJFAPSA-N 1 2 487.025 3.527 50 0 JHAALO C[NH+]1CCN(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2-c2ccccc2)CC1 ZINC000023425179 556053179 /nfs/dbraw/zinc/05/31/79/556053179.db2.gz HADMQVQPUWDRJT-UHFFFAOYSA-N 1 2 476.627 3.980 50 0 JHAALO CC1CC[NH+](c2ccc(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)CC1 ZINC000012560924 556053715 /nfs/dbraw/zinc/05/37/15/556053715.db2.gz NELOZKWJVUZBIJ-UHFFFAOYSA-N 1 2 463.625 3.508 50 0 JHAALO NC(=O)C[NH+]1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c32)CCC4)CC1 ZINC000012567749 556067367 /nfs/dbraw/zinc/06/73/67/556067367.db2.gz BHRFZXZAVNRPFN-UHFFFAOYSA-N 1 2 474.055 3.733 50 0 JHAALO Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3)CC2)c1C ZINC000012573315 556074150 /nfs/dbraw/zinc/07/41/50/556074150.db2.gz JZOFXGNMZUGYLL-DEOSSOPVSA-N 1 2 494.661 3.960 50 0 JHAALO CC(C)(C)c1ccc(C(=O)N2CCC3(C[C@H]3C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)cc1 ZINC000012573099 556074260 /nfs/dbraw/zinc/07/42/60/556074260.db2.gz XYHIOQVIIQAFCG-QHCPKHFHSA-N 1 2 460.622 3.970 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)cc1 ZINC000023641147 556081380 /nfs/dbraw/zinc/08/13/80/556081380.db2.gz SYJISDUSOXQXNK-UHFFFAOYSA-N 1 2 483.572 3.780 50 0 JHAALO O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000023844687 556091116 /nfs/dbraw/zinc/09/11/16/556091116.db2.gz CSIGVUPVOLPVDJ-HSZRJFAPSA-N 1 2 494.533 3.745 50 0 JHAALO O=C(C1CC[NH+](CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1)N1CCCCCC1 ZINC000023853998 556092817 /nfs/dbraw/zinc/09/28/17/556092817.db2.gz OBBXZCXJDXDLKA-UHFFFAOYSA-N 1 2 474.605 3.554 50 0 JHAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1 ZINC000023968101 556108186 /nfs/dbraw/zinc/10/81/86/556108186.db2.gz XVQMRUTZFFCUNA-HSZRJFAPSA-N 1 2 488.613 3.623 50 0 JHAALO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C[NH+]3CCOCC3)c3ccccc3)c2)cc1F ZINC000023968418 556108883 /nfs/dbraw/zinc/10/88/83/556108883.db2.gz ZYNRJUPLXCVQQN-VWLOTQADSA-N 1 2 497.592 3.738 50 0 JHAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)c1 ZINC000023989328 556112750 /nfs/dbraw/zinc/11/27/50/556112750.db2.gz NNGZMRASWUPHAK-UHFFFAOYSA-N 1 2 475.574 3.729 50 0 JHAALO CSc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000024193064 556126338 /nfs/dbraw/zinc/12/63/38/556126338.db2.gz ZQXWBZJHIQHRJY-JOCHJYFZSA-N 1 2 450.560 3.782 50 0 JHAALO O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024301055 556128805 /nfs/dbraw/zinc/12/88/05/556128805.db2.gz NATNJEFSIZPZLO-AREMUKBSSA-N 1 2 469.585 3.827 50 0 JHAALO C[N@@H+]1CCN(C(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)[C@H](c2ccccc2)C1 ZINC000024443874 556131202 /nfs/dbraw/zinc/13/12/02/556131202.db2.gz CTHPPISRJXXFFK-NRFANRHFSA-N 1 2 455.605 3.607 50 0 JHAALO C[N@H+]1CCN(C(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)[C@H](c2ccccc2)C1 ZINC000024443874 556131204 /nfs/dbraw/zinc/13/12/04/556131204.db2.gz CTHPPISRJXXFFK-NRFANRHFSA-N 1 2 455.605 3.607 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1F ZINC000012917582 556136702 /nfs/dbraw/zinc/13/67/02/556136702.db2.gz KARJQDPPZJNJMT-UHFFFAOYSA-N 1 2 455.574 3.596 50 0 JHAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@@H]1CCCN(C(=O)c2cccc3ccccc32)C1 ZINC000024643013 556143192 /nfs/dbraw/zinc/14/31/92/556143192.db2.gz CLTVBRAEHIGHHT-RUZDIDTESA-N 1 2 471.601 3.841 50 0 JHAALO CC(C)c1ccc(CN(C(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)C2CC2)cc1 ZINC000012936838 556151473 /nfs/dbraw/zinc/15/14/73/556151473.db2.gz KVYWZSGFQDHDIA-UHFFFAOYSA-N 1 2 455.624 3.551 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@@H+]([C@@H](c2ccc(OCC)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000016690076 556153109 /nfs/dbraw/zinc/15/31/09/556153109.db2.gz XNQYVTZEMHAZQJ-APWZRJJASA-N 1 2 458.584 3.822 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@H+]([C@@H](c2ccc(OCC)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000016690076 556153113 /nfs/dbraw/zinc/15/31/13/556153113.db2.gz XNQYVTZEMHAZQJ-APWZRJJASA-N 1 2 458.584 3.822 50 0 JHAALO O=C1C[C@@H]([NH+]2CCC(n3nnc(-c4cccs4)n3)CC2)C(=O)N1c1ccc(Cl)cc1Cl ZINC000025174436 556202353 /nfs/dbraw/zinc/20/23/53/556202353.db2.gz SMFPARYUUVFPMF-MRXNPFEDSA-N 1 2 477.377 3.677 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2cccc(Cn3cc[nH+]c3)c2)cc1 ZINC000025183325 556203709 /nfs/dbraw/zinc/20/37/09/556203709.db2.gz OFMXESZRUSITIX-UHFFFAOYSA-N 1 2 462.531 3.993 50 0 JHAALO COc1cc(OC)c(NC(=O)C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Cl ZINC000013021688 556211842 /nfs/dbraw/zinc/21/18/42/556211842.db2.gz TVYWRIYBEDGMRL-UHFFFAOYSA-N 1 2 472.895 3.922 50 0 JHAALO COc1cc(OC)c(NC(=O)C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Cl ZINC000013021688 556211844 /nfs/dbraw/zinc/21/18/44/556211844.db2.gz TVYWRIYBEDGMRL-UHFFFAOYSA-N 1 2 472.895 3.922 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CC[NH+](Cc4cccs4)CC3)cc2)cc1 ZINC000013068528 556264753 /nfs/dbraw/zinc/26/47/53/556264753.db2.gz HAQQSRFLGMVLTD-UHFFFAOYSA-N 1 2 499.658 3.605 50 0 JHAALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Cc1ccc(Cl)s1 ZINC000018938904 556325178 /nfs/dbraw/zinc/32/51/78/556325178.db2.gz NHLQMTDLUJRDKK-UHFFFAOYSA-N 1 2 478.039 3.520 50 0 JHAALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Cc1ccc(Cl)s1 ZINC000018938904 556325179 /nfs/dbraw/zinc/32/51/79/556325179.db2.gz NHLQMTDLUJRDKK-UHFFFAOYSA-N 1 2 478.039 3.520 50 0 JHAALO COc1ccc(-n2c3ccccc3nc(CCC(=O)N3CC[NH+](Cc4cccs4)CC3)c2=O)cc1 ZINC000013117553 556327798 /nfs/dbraw/zinc/32/77/98/556327798.db2.gz ZHZGLFDJYVVPHX-UHFFFAOYSA-N 1 2 488.613 3.733 50 0 JHAALO Cc1cccc(-c2nnc(SCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2Cc2ccco2)c1 ZINC000013121554 556338146 /nfs/dbraw/zinc/33/81/46/556338146.db2.gz GEYZTJDKCFJLES-UHFFFAOYSA-N 1 2 474.590 3.731 50 0 JHAALO Cn1c(COc2ccccc2Cl)nnc1SCC(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000030546068 556366573 /nfs/dbraw/zinc/36/65/73/556366573.db2.gz SZXYGPFVGBQJFY-UHFFFAOYSA-N 1 2 478.043 3.546 50 0 JHAALO COc1ccc(C[N@H+](C)C[C@@H](O)COc2ccc(C(=O)c3ccccc3)cc2)c(OC)c1OC ZINC000013135798 556366645 /nfs/dbraw/zinc/36/66/45/556366645.db2.gz VVGLBONFTONOKG-JOCHJYFZSA-N 1 2 465.546 3.815 50 0 JHAALO COc1ccc(C[N@@H+](C)C[C@@H](O)COc2ccc(C(=O)c3ccccc3)cc2)c(OC)c1OC ZINC000013135798 556366648 /nfs/dbraw/zinc/36/66/48/556366648.db2.gz VVGLBONFTONOKG-JOCHJYFZSA-N 1 2 465.546 3.815 50 0 JHAALO CC(=O)N1CC[NH+]([C@@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000019811040 556381809 /nfs/dbraw/zinc/38/18/09/556381809.db2.gz XIDNPQUXDMYGQB-DNQXCXABSA-N 1 2 469.994 3.732 50 0 JHAALO CC(=O)N1CC[NH+]([C@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000019811037 556381957 /nfs/dbraw/zinc/38/19/57/556381957.db2.gz XIDNPQUXDMYGQB-RPWUZVMVSA-N 1 2 469.994 3.732 50 0 JHAALO Cc1cc(=O)c(C(=O)NC[C@H](C)[NH+]2CCN(c3ccccc3)CC2)nn1-c1cccc(C(F)(F)F)c1 ZINC000032724516 556476373 /nfs/dbraw/zinc/47/63/73/556476373.db2.gz YWBVOMATLFQBPV-IBGZPJMESA-N 1 2 499.537 3.500 50 0 JHAALO CCCn1c(C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000032739780 556479931 /nfs/dbraw/zinc/47/99/31/556479931.db2.gz GAEJYQDNKOMMEJ-GOSISDBHSA-N 1 2 476.668 3.939 50 0 JHAALO CCCn1c(C[N@H+](Cc2cccs2)C[C@H]2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000032739780 556479934 /nfs/dbraw/zinc/47/99/34/556479934.db2.gz GAEJYQDNKOMMEJ-GOSISDBHSA-N 1 2 476.668 3.939 50 0 JHAALO C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000032745170 556482804 /nfs/dbraw/zinc/48/28/04/556482804.db2.gz JGRXNXINYASTJS-JTSKRJEESA-N 1 2 486.041 3.806 50 0 JHAALO C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000032745169 556482899 /nfs/dbraw/zinc/48/28/99/556482899.db2.gz JGRXNXINYASTJS-VGSWGCGISA-N 1 2 486.041 3.806 50 0 JHAALO Cc1cc(C)n2nc(C(=O)N3CC[NH+](Cc4ccc(-c5cccc(F)c5)s4)CC3)nc2n1 ZINC000032809451 556499363 /nfs/dbraw/zinc/49/93/63/556499363.db2.gz JSEKWTCBXBOEQZ-UHFFFAOYSA-N 1 2 450.543 3.567 50 0 JHAALO CCOc1ccc(C[N@H+](C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)cc1OC ZINC000032878920 556520200 /nfs/dbraw/zinc/52/02/00/556520200.db2.gz DXBNVLJXUKZHCG-HXUWFJFHSA-N 1 2 465.472 3.832 50 0 JHAALO CCOc1ccc(C[N@@H+](C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)cc1OC ZINC000032878920 556520204 /nfs/dbraw/zinc/52/02/04/556520204.db2.gz DXBNVLJXUKZHCG-HXUWFJFHSA-N 1 2 465.472 3.832 50 0 JHAALO Cc1ccc(NC(=O)[C@H](c2ccccc2)[NH+]2CCN(c3ccc(C(N)=O)cn3)CC2)cc1Cl ZINC000032916295 556540136 /nfs/dbraw/zinc/54/01/36/556540136.db2.gz USIJBIXWGSYQFI-QHCPKHFHSA-N 1 2 463.969 3.644 50 0 JHAALO CCN(CC)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)c[nH+]1 ZINC000032933143 556548567 /nfs/dbraw/zinc/54/85/67/556548567.db2.gz FCFTWFODNCONIP-UHFFFAOYSA-N 1 2 458.628 3.811 50 0 JHAALO CC[C@H]1C(=O)NCCN1Cc1ccc2c(c1)C[N@@H+](Cc1cccn1-c1ccc(Cl)cn1)CCO2 ZINC000012021106 562958431 /nfs/dbraw/zinc/95/84/31/562958431.db2.gz NOWQMXIFLDGEEP-QHCPKHFHSA-N 1 2 480.012 3.631 50 0 JHAALO CC[C@H]1C(=O)NCCN1Cc1ccc2c(c1)C[N@H+](Cc1cccn1-c1ccc(Cl)cn1)CCO2 ZINC000012021106 562958432 /nfs/dbraw/zinc/95/84/32/562958432.db2.gz NOWQMXIFLDGEEP-QHCPKHFHSA-N 1 2 480.012 3.631 50 0 JHAALO C[NH+]1CCN(C(=O)c2nn3c(nc(-c4ccccc4)cc3C(F)(F)F)c2Br)CC1 ZINC000055437967 569591893 /nfs/dbraw/zinc/59/18/93/569591893.db2.gz BCFJCEAZEKNHTF-UHFFFAOYSA-N 1 2 468.277 3.565 50 0 JHAALO O=C1C[C@H]([NH+]2CCC(n3nnc(-c4cccs4)n3)CC2)C(=O)N1c1ccc(Cl)cc1Cl ZINC000008694533 569593149 /nfs/dbraw/zinc/59/31/49/569593149.db2.gz SMFPARYUUVFPMF-INIZCTEOSA-N 1 2 477.377 3.677 50 0 JHAALO COc1ccc(-c2nnn(C3CC[NH+](CC(=O)Nc4ccc(Cl)cc4Cl)CC3)n2)cc1OC ZINC000008694523 569593197 /nfs/dbraw/zinc/59/31/97/569593197.db2.gz MGHVACYARKRWLC-UHFFFAOYSA-N 1 2 491.379 3.940 50 0 JHAALO CCCCCCn1c(N2CC[NH+](Cc3c(Cl)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952464 569593200 /nfs/dbraw/zinc/59/32/00/569593200.db2.gz RGJTWPCUPMGDQH-UHFFFAOYSA-N 1 2 493.439 3.633 50 0 JHAALO CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)[nH+]cn4CCc3ccccc3)ccc21 ZINC000008705816 569594153 /nfs/dbraw/zinc/59/41/53/569594153.db2.gz WDKRSULVFLEOKB-UHFFFAOYSA-N 1 2 460.559 3.989 50 0 JHAALO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[NH+]1CCN(c2ccc(C)cc2C)CC1 ZINC000061927170 569609379 /nfs/dbraw/zinc/60/93/79/569609379.db2.gz KYDQUBWBTKKFFT-UHFFFAOYSA-N 1 2 494.592 3.739 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000061943403 569609469 /nfs/dbraw/zinc/60/94/69/569609469.db2.gz GZLUUUZSQQEXJU-UHFFFAOYSA-N 1 2 480.565 3.513 50 0 JHAALO COc1ccc(C(=O)N2CC[N@H+](C)C[C@@H]2c2ccccc2)cc1S(=O)(=O)Nc1ccc(C)cc1 ZINC000062279572 569610636 /nfs/dbraw/zinc/61/06/36/569610636.db2.gz ONASUABPWMRBKL-HSZRJFAPSA-N 1 2 479.602 3.933 50 0 JHAALO COc1ccc(C(=O)N2CC[N@@H+](C)C[C@@H]2c2ccccc2)cc1S(=O)(=O)Nc1ccc(C)cc1 ZINC000062279572 569610637 /nfs/dbraw/zinc/61/06/37/569610637.db2.gz ONASUABPWMRBKL-HSZRJFAPSA-N 1 2 479.602 3.933 50 0 JHAALO Cc1cc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)nc(N2CCOCC2)[nH+]1 ZINC000064801968 569631520 /nfs/dbraw/zinc/63/15/20/569631520.db2.gz RVMUSIUZOMXIAU-UHFFFAOYSA-N 1 2 459.959 3.819 50 0 JHAALO Cc1ccc(Nc2nc(N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)cc(C)[nH+]2)cc1 ZINC000064814555 569632252 /nfs/dbraw/zinc/63/22/52/569632252.db2.gz FHPMUIUQVLTZTI-UHFFFAOYSA-N 1 2 459.522 3.626 50 0 JHAALO COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CC[NH+](C)CC4)c(Cl)c3N2)cc1 ZINC000033837971 569636103 /nfs/dbraw/zinc/63/61/03/569636103.db2.gz MASVSXSVDFFGEY-GJZGRUSLSA-N 1 2 457.884 3.593 50 0 JHAALO CCN(C)c1nc(N2CCN(c3ccc(C)cc3)CC2)[nH+]c2c1CN(C(=O)c1ccccc1)CC2 ZINC000034676593 569641438 /nfs/dbraw/zinc/64/14/38/569641438.db2.gz SRKOTJJYMSLFLN-UHFFFAOYSA-N 1 2 470.621 3.766 50 0 JHAALO COc1ccc(CC(=O)N2CCc3[nH+]c(N4CCCCC4)nc(N4CCC(C)CC4)c3C2)cc1 ZINC000034756249 569656495 /nfs/dbraw/zinc/65/64/95/569656495.db2.gz OGXDDTGRJVXOLF-UHFFFAOYSA-N 1 2 463.626 3.839 50 0 JHAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)C(C)(C)C)[C@H](C)C2)cc1 ZINC000034829634 569663119 /nfs/dbraw/zinc/66/31/19/569663119.db2.gz HMDAUWDZPISPGL-KOSHJBKYSA-N 1 2 469.651 3.810 50 0 JHAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)C(C)(C)C)[C@H](C)C2)cc1 ZINC000034829634 569663121 /nfs/dbraw/zinc/66/31/21/569663121.db2.gz HMDAUWDZPISPGL-KOSHJBKYSA-N 1 2 469.651 3.810 50 0 JHAALO Cc1cccc(-c2noc(-c3nn(CC(=O)N4CCN(c5cccc[nH+]5)CC4)c4ccccc43)n2)c1 ZINC000065111357 569664517 /nfs/dbraw/zinc/66/45/17/569664517.db2.gz DBGXJFPISGNYLI-UHFFFAOYSA-N 1 2 479.544 3.806 50 0 JHAALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)nc[nH+]1 ZINC000065274178 569669998 /nfs/dbraw/zinc/66/99/98/569669998.db2.gz HFIYHLOPSDNBIT-UHFFFAOYSA-N 1 2 454.594 3.783 50 0 JHAALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)[nH+]cn1 ZINC000065274178 569669999 /nfs/dbraw/zinc/66/99/99/569669999.db2.gz HFIYHLOPSDNBIT-UHFFFAOYSA-N 1 2 454.594 3.783 50 0 JHAALO CCCCOc1ccc(CNC(=O)Cn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)cc1 ZINC000065295470 569670238 /nfs/dbraw/zinc/67/02/38/569670238.db2.gz RFCBHSOESPVFTB-UHFFFAOYSA-N 1 2 499.619 3.648 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccccc3OCC)CC2)=NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000067205223 569677878 /nfs/dbraw/zinc/67/78/78/569677878.db2.gz WVCMVAUZBQLJNG-AREMUKBSSA-N 1 2 492.620 3.641 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000067205120 569677888 /nfs/dbraw/zinc/67/78/88/569677888.db2.gz HMVMYOMDYVRKBZ-DEOSSOPVSA-N 1 2 483.012 3.950 50 0 JHAALO C[C@H](C(=O)NC1CC1)[NH+]1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc32)CC1 ZINC000035278803 569679438 /nfs/dbraw/zinc/67/94/38/569679438.db2.gz SGNAQAGXKVFJCK-QGZVFWFLSA-N 1 2 462.981 3.980 50 0 JHAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1N1CCN(c2ccccc2F)CC1)N1CCOCC1 ZINC000067288079 569684691 /nfs/dbraw/zinc/68/46/91/569684691.db2.gz ACNOPIQSARBGRR-UHFFFAOYSA-N 1 2 454.933 3.826 50 0 JHAALO Cc1ccc(N2CCN(c3c(C(=O)N4CCOCC4)c[nH+]c4ccc(Cl)cc43)CC2)cc1 ZINC000067288116 569684816 /nfs/dbraw/zinc/68/48/16/569684816.db2.gz SCBGUEUOTZNVFF-UHFFFAOYSA-N 1 2 450.970 3.996 50 0 JHAALO CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000067291530 569685419 /nfs/dbraw/zinc/68/54/19/569685419.db2.gz RUAGKLRDQZKNFW-UHFFFAOYSA-N 1 2 496.564 3.787 50 0 JHAALO 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CCc1ccc(NC(=O)C[NH+]2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1 ZINC000067317529 569686716 /nfs/dbraw/zinc/68/67/16/569686716.db2.gz YXWVWBIMXIRGDZ-UHFFFAOYSA-N 1 2 462.472 3.860 50 0 JHAALO Fc1ccc(-n2c(C[NH+]3CCCCC3)nnc2SC[C@@H]2CNC(c3ccccc3)=NO2)cc1 ZINC000070012447 569694820 /nfs/dbraw/zinc/69/48/20/569694820.db2.gz JTQOUWLBNKBYPO-NRFANRHFSA-N 1 2 466.586 3.835 50 0 JHAALO Cc1ccc(C2=NC3(CC[NH+](CC(=O)Nc4ccc(Br)cc4F)CC3)NC2=O)cc1C ZINC000035430729 569695031 /nfs/dbraw/zinc/69/50/31/569695031.db2.gz QRRKOHVFAYKUPQ-UHFFFAOYSA-N 1 2 487.373 3.555 50 0 JHAALO CNC(=O)c1cc(S(=O)(=O)c2ccc(Nc3[nH]c4cc(C(F)(F)F)ccc4[nH+]3)cc2)ccn1 ZINC000085393827 569710056 /nfs/dbraw/zinc/71/00/56/569710056.db2.gz VNNVAERQGGBQBM-UHFFFAOYSA-N 1 2 475.452 3.913 50 0 JHAALO COc1cc(OC)cc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccc(C)cc3)CC2)c1 ZINC000035769057 569710340 /nfs/dbraw/zinc/71/03/40/569710340.db2.gz KUPMTXBADSXWHN-UHFFFAOYSA-N 1 2 460.578 3.972 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000035840300 569713740 /nfs/dbraw/zinc/71/37/40/569713740.db2.gz RCAXHWZXXKIDTF-UHFFFAOYSA-N 1 2 470.957 3.767 50 0 JHAALO C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000095401229 569723194 /nfs/dbraw/zinc/72/31/94/569723194.db2.gz KPOAEODWPYSLFG-MRXNPFEDSA-N 1 2 474.955 3.706 50 0 JHAALO CC(C)CC(=O)N(CC[NH+]1CCOCC1)Cc1nccn1Cc1ccc(Cl)cc1Cl ZINC000095536081 569725635 /nfs/dbraw/zinc/72/56/35/569725635.db2.gz NFYDHNRVQXOSTI-UHFFFAOYSA-N 1 2 453.414 3.945 50 0 JHAALO O=C1C[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Oc2ccccc2)cc1 ZINC000096006147 569731790 /nfs/dbraw/zinc/73/17/90/569731790.db2.gz BCDAGBOBYRSDEX-XMMPIXPASA-N 1 2 485.540 3.657 50 0 JHAALO COc1ccc(CCN2C(=O)[C@H](C(C)C)[NH2+]C23CCN(C(=O)c2ccc(C)cc2)CC3)cc1OC ZINC000036019902 569750025 /nfs/dbraw/zinc/75/00/25/569750025.db2.gz FWBPHXLJBSUCHO-VWLOTQADSA-N 1 2 479.621 3.644 50 0 JHAALO O=C1C[NH2+]C2(CCN(C(=S)Nc3ccc(F)cc3)CC2)N1Cc1cccc(C(F)(F)F)c1 ZINC000036025105 569750479 /nfs/dbraw/zinc/75/04/79/569750479.db2.gz WTQXHZVCGGXDAZ-UHFFFAOYSA-N 1 2 466.504 3.965 50 0 JHAALO CCOC(=O)CCC(=O)N1CC[NH+]([C@@H](C(=O)Nc2ccc(C(C)C)cc2)C2CCCC2)CC1 ZINC000036311801 569759692 /nfs/dbraw/zinc/75/96/92/569759692.db2.gz NRSQRRQGSVLESY-RUZDIDTESA-N 1 2 457.615 3.795 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)cc3OC)C[C@@H]2c2ccccc2)CC1 ZINC000036341646 569764729 /nfs/dbraw/zinc/76/47/29/569764729.db2.gz JPMOURJOSRQCHA-XMMPIXPASA-N 1 2 479.577 3.657 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc3c(c2)OCO3)CC1 ZINC000036344440 569767101 /nfs/dbraw/zinc/76/71/01/569767101.db2.gz APMPRDFUJAKWKY-QHCPKHFHSA-N 1 2 477.561 3.677 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@@H+]([C@H](c2ccc(OCC)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000036370449 569773373 /nfs/dbraw/zinc/77/33/73/569773373.db2.gz XNQYVTZEMHAZQJ-QFBILLFUSA-N 1 2 458.584 3.822 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@H+]([C@H](c2ccc(OCC)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000036370449 569773374 /nfs/dbraw/zinc/77/33/74/569773374.db2.gz XNQYVTZEMHAZQJ-QFBILLFUSA-N 1 2 458.584 3.822 50 0 JHAALO CC(C)c1ccc(-c2nnc(NC(=O)c3cccc(S(=O)(=O)N4CC[NH+](C)CC4)c3)s2)cc1 ZINC000036440954 569775811 /nfs/dbraw/zinc/77/58/11/569775811.db2.gz PONPWDHAAJCRGG-UHFFFAOYSA-N 1 2 485.635 3.517 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)NCc1ccc3c(c1)OCO3)CC2 ZINC000036447677 569776126 /nfs/dbraw/zinc/77/61/26/569776126.db2.gz OIEUYSMVQRCYDQ-VWLOTQADSA-N 1 2 466.559 3.758 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)NCc1ccc3c(c1)OCO3)CC2 ZINC000036447677 569776127 /nfs/dbraw/zinc/77/61/27/569776127.db2.gz OIEUYSMVQRCYDQ-VWLOTQADSA-N 1 2 466.559 3.758 50 0 JHAALO CC[C@H]1S[C@@H](c2ccc(F)cc2)N(CC[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)C1=O ZINC000037264199 569782058 /nfs/dbraw/zinc/78/20/58/569782058.db2.gz ALHUMBKQPRMEJY-QPPBQGQZSA-N 1 2 459.562 3.775 50 0 JHAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000101149894 569784596 /nfs/dbraw/zinc/78/45/96/569784596.db2.gz GGSTUHIKEGIRMV-RQXXJAGISA-N 1 2 486.753 3.534 50 0 JHAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000101149894 569784598 /nfs/dbraw/zinc/78/45/98/569784598.db2.gz GGSTUHIKEGIRMV-RQXXJAGISA-N 1 2 486.753 3.534 50 0 JHAALO Cc1ccccc1C(=O)NC1CCN(c2ccccc2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000037524951 569793236 /nfs/dbraw/zinc/79/32/36/569793236.db2.gz NILYKJVTWYZKSY-UHFFFAOYSA-N 1 2 483.616 3.751 50 0 JHAALO CC(C)c1ccc(CNc2nn3c(nc(C[NH+]4CCN(c5ccc(F)cc5)CC4)cc3=O)[nH]2)cc1 ZINC000101796810 569805265 /nfs/dbraw/zinc/80/52/65/569805265.db2.gz ARUUWHWZBZAPGS-UHFFFAOYSA-N 1 2 475.572 3.614 50 0 JHAALO O=C(NCc1ccccc1)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1 ZINC000038638415 569805487 /nfs/dbraw/zinc/80/54/87/569805487.db2.gz BPRITBSWCFUUJZ-XMMPIXPASA-N 1 2 476.552 3.917 50 0 JHAALO COc1ccc(CN2CC[N@H+](Cc3cnc(-c4cccc(C)c4)nc3)C[C@H]2CCO)c(F)c1 ZINC000039536876 569810130 /nfs/dbraw/zinc/81/01/30/569810130.db2.gz FTHWMUJWAGGGNZ-HSZRJFAPSA-N 1 2 450.558 3.669 50 0 JHAALO COc1ccc(CN2CC[N@@H+](Cc3cnc(-c4cccc(C)c4)nc3)C[C@H]2CCO)c(F)c1 ZINC000039536876 569810131 /nfs/dbraw/zinc/81/01/31/569810131.db2.gz FTHWMUJWAGGGNZ-HSZRJFAPSA-N 1 2 450.558 3.669 50 0 JHAALO COc1ccc(C[N@@H+]2CCN(Cc3cnc(-c4cccc(C)c4)nc3)C[C@H]2CCO)c(F)c1 ZINC000039536876 569810132 /nfs/dbraw/zinc/81/01/32/569810132.db2.gz FTHWMUJWAGGGNZ-HSZRJFAPSA-N 1 2 450.558 3.669 50 0 JHAALO COc1ccc(C[N@H+]2CCN(Cc3cnc(-c4cccc(C)c4)nc3)C[C@H]2CCO)c(F)c1 ZINC000039536876 569810133 /nfs/dbraw/zinc/81/01/33/569810133.db2.gz FTHWMUJWAGGGNZ-HSZRJFAPSA-N 1 2 450.558 3.669 50 0 JHAALO CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)NCCC[N@@H+](CC)c3ccccc3)cc21 ZINC000040450357 569828295 /nfs/dbraw/zinc/82/82/95/569828295.db2.gz RIEWLGSWTPFSSJ-UHFFFAOYSA-N 1 2 494.455 3.943 50 0 JHAALO CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)NCCC[N@H+](CC)c3ccccc3)cc21 ZINC000040450357 569828296 /nfs/dbraw/zinc/82/82/96/569828296.db2.gz RIEWLGSWTPFSSJ-UHFFFAOYSA-N 1 2 494.455 3.943 50 0 JHAALO COc1ccccc1C[N@H+](Cn1c2cc(S(=O)(=O)N3CCOCC3)ccc2oc1=S)C1CC1 ZINC000048365731 569845949 /nfs/dbraw/zinc/84/59/49/569845949.db2.gz KZOSXSPNQLRIOP-UHFFFAOYSA-N 1 2 489.619 3.615 50 0 JHAALO COc1ccccc1C[N@@H+](Cn1c2cc(S(=O)(=O)N3CCOCC3)ccc2oc1=S)C1CC1 ZINC000048365731 569845951 /nfs/dbraw/zinc/84/59/51/569845951.db2.gz KZOSXSPNQLRIOP-UHFFFAOYSA-N 1 2 489.619 3.615 50 0 JHAALO O=C1Nc2c(cccc2Cl)[C@]12[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000230005344 570043333 /nfs/dbraw/zinc/04/33/33/570043333.db2.gz XHDWXUHYPICKIX-FSBGXSNOSA-N 1 2 486.753 3.534 50 0 JHAALO O=C1Nc2c(cccc2Cl)[C@]12[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000230005344 570043334 /nfs/dbraw/zinc/04/33/34/570043334.db2.gz XHDWXUHYPICKIX-FSBGXSNOSA-N 1 2 486.753 3.534 50 0 JHAALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F ZINC000241776806 570053571 /nfs/dbraw/zinc/05/35/71/570053571.db2.gz RSTYCLJJXZSRSX-UWJYYQICSA-N 1 2 475.467 3.901 50 0 JHAALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F ZINC000241776806 570053572 /nfs/dbraw/zinc/05/35/72/570053572.db2.gz RSTYCLJJXZSRSX-UWJYYQICSA-N 1 2 475.467 3.901 50 0 JHAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000245240437 570058106 /nfs/dbraw/zinc/05/81/06/570058106.db2.gz RZXFEJQTFGXPQQ-YCAMKHIRSA-N 1 2 484.533 3.871 50 0 JHAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000245240437 570058107 /nfs/dbraw/zinc/05/81/07/570058107.db2.gz RZXFEJQTFGXPQQ-YCAMKHIRSA-N 1 2 484.533 3.871 50 0 JHAALO CCOC(=O)C1C(C[N@@H+]2CC[C@@H](c3ccc(C)cc3)C2)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000245309344 570062785 /nfs/dbraw/zinc/06/27/85/570062785.db2.gz CGQJXNSKAZSNKG-DVECYGJZSA-N 1 2 479.577 3.673 50 0 JHAALO CCOC(=O)C1C(C[N@H+]2CC[C@@H](c3ccc(C)cc3)C2)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000245309344 570062787 /nfs/dbraw/zinc/06/27/87/570062787.db2.gz CGQJXNSKAZSNKG-DVECYGJZSA-N 1 2 479.577 3.673 50 0 JHAALO O=C(Nc1cnn(-c2ccc(C(=O)N3CCCC[C@@H]3CCn3cc[nH+]c3)cc2)c1)c1ccoc1 ZINC000299784398 570176645 /nfs/dbraw/zinc/17/66/45/570176645.db2.gz ZVMZNPVZDQETQK-JOCHJYFZSA-N 1 2 458.522 3.999 50 0 JHAALO CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3cccc(F)c3)CC2)cc1 ZINC000012601664 195047208 /nfs/dbraw/zinc/04/72/08/195047208.db2.gz ZHIXCCLZRSUMBI-XMMPIXPASA-N 1 2 498.624 3.989 50 0 JHAALO O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000012683681 195085037 /nfs/dbraw/zinc/08/50/37/195085037.db2.gz SNPOAKVZASDROC-UHFFFAOYSA-N 1 2 479.584 3.886 50 0 JHAALO O=C([C@@H]1CCCC[C@H]1c1nc2ccccc2s1)N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1 ZINC000012742080 195101298 /nfs/dbraw/zinc/10/12/98/195101298.db2.gz JCZLNFBMOQZKOK-NHCUHLMSSA-N 1 2 487.629 3.922 50 0 JHAALO O=C([C@H]1CCCC[C@H]1c1nc2ccccc2s1)N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1 ZINC000012742082 195101438 /nfs/dbraw/zinc/10/14/38/195101438.db2.gz JCZLNFBMOQZKOK-RTWAWAEBSA-N 1 2 487.629 3.922 50 0 JHAALO CN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000012745384 195102206 /nfs/dbraw/zinc/10/22/06/195102206.db2.gz RPQJSURMMRQEER-UHFFFAOYSA-N 1 2 483.827 3.862 50 0 JHAALO CC[NH+]1CCN(C(=O)[C@@H](C)SC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)CC1 ZINC000012753246 195107015 /nfs/dbraw/zinc/10/70/15/195107015.db2.gz NPOFNYNKWGNWHL-LFTLAFEGSA-N 1 2 466.582 3.855 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](Cc1nn3c(nc(C)cc3=O)s1)CC2 ZINC000012807005 195142076 /nfs/dbraw/zinc/14/20/76/195142076.db2.gz SILGIRWIWBRNKA-OAQYLSRUSA-N 1 2 454.577 3.686 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](Cc1nn3c(nc(C)cc3=O)s1)CC2 ZINC000012807005 195142078 /nfs/dbraw/zinc/14/20/78/195142078.db2.gz SILGIRWIWBRNKA-OAQYLSRUSA-N 1 2 454.577 3.686 50 0 JHAALO COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCCn4cc[nH+]c4)cc3N2)cc1OC ZINC000012846102 195152361 /nfs/dbraw/zinc/15/23/61/195152361.db2.gz DMRAFMLFNLCGNI-DNVCBOLYSA-N 1 2 478.475 3.577 50 0 JHAALO Cc1nn(C)c2nc(C(C)C)cc(C(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)c12 ZINC000012904806 195178976 /nfs/dbraw/zinc/17/89/76/195178976.db2.gz QVJRKUXUVRKGES-UHFFFAOYSA-N 1 2 455.990 3.890 50 0 JHAALO O=C1Cc2cc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc3c2N1CCC3 ZINC000020615015 195187359 /nfs/dbraw/zinc/18/73/59/195187359.db2.gz PMCJTOYKDXWMIW-UHFFFAOYSA-N 1 2 487.625 3.618 50 0 JHAALO COc1ccc(C[C@@]2(CCC(=O)N3CC[NH+](Cc4cccc(Cl)c4)CC3)CCC(=O)N2)c(F)c1 ZINC000020920644 195247603 /nfs/dbraw/zinc/24/76/03/195247603.db2.gz DDHGKSOFXKMNHT-SANMLTNESA-N 1 2 488.003 3.804 50 0 JHAALO Cc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc[nH+]3)CC1)[nH]c1c2C(=O)CC(C)(C)C1 ZINC000020990046 195262253 /nfs/dbraw/zinc/26/22/53/195262253.db2.gz ZJZSTGFKEAOYHD-UHFFFAOYSA-N 1 2 452.580 3.537 50 0 JHAALO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(C(=O)[C@H](C)[NH+]2CCOCC2)C1 ZINC000020998924 195265516 /nfs/dbraw/zinc/26/55/16/195265516.db2.gz BBVAQJSOXHTUNU-GMAHTHKFSA-N 1 2 471.605 3.941 50 0 JHAALO COc1cc(C[N@@H+]2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)cc(OC)c1OC ZINC000021039067 195270349 /nfs/dbraw/zinc/27/03/49/195270349.db2.gz KHTRBAOEHHOIPB-UHFFFAOYSA-N 1 2 464.522 3.576 50 0 JHAALO COc1cc(C[N@H+]2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)cc(OC)c1OC ZINC000021039067 195270351 /nfs/dbraw/zinc/27/03/51/195270351.db2.gz KHTRBAOEHHOIPB-UHFFFAOYSA-N 1 2 464.522 3.576 50 0 JHAALO C[C@@H]1C[N@H+](C(C)(C)CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3)c2)C[C@H](C)O1 ZINC000021060585 195273662 /nfs/dbraw/zinc/27/36/62/195273662.db2.gz KJSJELKVROBGQZ-IYBDPMFKSA-N 1 2 498.020 3.898 50 0 JHAALO C[C@@H]1C[N@@H+](C(C)(C)CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3)c2)C[C@H](C)O1 ZINC000021060585 195273664 /nfs/dbraw/zinc/27/36/64/195273664.db2.gz KJSJELKVROBGQZ-IYBDPMFKSA-N 1 2 498.020 3.898 50 0 JHAALO O=C(C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1)N1CCN(c2ncccn2)CC1 ZINC000021158833 195285766 /nfs/dbraw/zinc/28/57/66/195285766.db2.gz ZCPCNNZWTQWBOR-UHFFFAOYSA-N 1 2 499.594 3.579 50 0 JHAALO CC[N@@H+]1CCc2nc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)sc2C1 ZINC000021296341 195293414 /nfs/dbraw/zinc/29/34/14/195293414.db2.gz OPEHTSZRBHAFOG-UHFFFAOYSA-N 1 2 460.556 3.713 50 0 JHAALO CC[N@H+]1CCc2nc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)sc2C1 ZINC000021296341 195293417 /nfs/dbraw/zinc/29/34/17/195293417.db2.gz OPEHTSZRBHAFOG-UHFFFAOYSA-N 1 2 460.556 3.713 50 0 JHAALO CCOc1ccc(C[NH+]2CCN(C(=O)c3cn(C)nc3-c3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000021476196 195302522 /nfs/dbraw/zinc/30/25/22/195302522.db2.gz PTSPKHVDEKLNIT-UHFFFAOYSA-N 1 2 476.577 3.605 50 0 JHAALO COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCCC4)[nH+]c(C)n3)cc2)cc1OC ZINC000021794809 195322140 /nfs/dbraw/zinc/32/21/40/195322140.db2.gz ZAPCAMIXPMSPFX-UHFFFAOYSA-N 1 2 469.567 3.947 50 0 JHAALO Cc1oc(-c2ccc(C(=O)NC[C@H]3CCCO3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000021941752 195339028 /nfs/dbraw/zinc/33/90/28/195339028.db2.gz QWDMIXQPOBLYFP-XMMPIXPASA-N 1 2 460.578 3.881 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl ZINC000057478394 195343733 /nfs/dbraw/zinc/34/37/33/195343733.db2.gz BSEDBWMZFXDLHE-HSZRJFAPSA-N 1 2 468.985 3.642 50 0 JHAALO O=S(=O)(N[C@@H]1CCCC[C@@H]1[NH+]1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1 ZINC000058085864 195364491 /nfs/dbraw/zinc/36/44/91/195364491.db2.gz FFNDTDNFSMPSTD-IRLDBZIGSA-N 1 2 451.995 3.891 50 0 JHAALO C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CC[NH+](CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000096305230 130054953 /nfs/dbraw/zinc/05/49/53/130054953.db2.gz DRFPZFIXKHTSKP-ZRBLBEILSA-N 1 2 462.638 3.803 50 0 JHAALO CC(=O)N1CCN(c2cc(C)[nH+]c(SCc3cccc(C(=O)NCc4ccccc4)c3)n2)CC1 ZINC000036053848 519592628 /nfs/dbraw/zinc/59/26/28/519592628.db2.gz PDWYMOMXSOLJBE-UHFFFAOYSA-N 1 2 475.618 3.676 50 0 JHAALO CCOC(=O)C1CC[NH+]([C@H](c2ccc(OCC)c(OC)c2)C2Sc3nc(C)nn3C2=O)CC1 ZINC000022626289 520579378 /nfs/dbraw/zinc/57/93/78/520579378.db2.gz MZSCXSVUTSBYJF-LJQANCHMSA-N 1 2 474.583 3.577 50 0 JHAALO CCOc1cc(C(=O)N2CCN(c3[nH+]c4ccccc4n3C)CC2)cc(OCC)c1OCC ZINC000033106681 520658776 /nfs/dbraw/zinc/65/87/76/520658776.db2.gz AEJDFWANGLYGKD-UHFFFAOYSA-N 1 2 452.555 3.732 50 0 JHAALO CC[NH+](CC)Cc1nc(C2(NS(=O)(=O)c3ccc(OCC(C)C)cc3)CCCC2)no1 ZINC000048309680 520762495 /nfs/dbraw/zinc/76/24/95/520762495.db2.gz NOKWEIJSDZXGLR-UHFFFAOYSA-N 1 2 450.605 3.694 50 0 JHAALO CC[N@H+](CCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C)c1ccccc1 ZINC000004788907 521021119 /nfs/dbraw/zinc/02/11/19/521021119.db2.gz DDJAQGJRIQOFCJ-UHFFFAOYSA-N 1 2 460.578 3.786 50 0 JHAALO CC[N@@H+](CCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C)c1ccccc1 ZINC000004788907 521021126 /nfs/dbraw/zinc/02/11/26/521021126.db2.gz DDJAQGJRIQOFCJ-UHFFFAOYSA-N 1 2 460.578 3.786 50 0 JHAALO CC[C@H](C)n1cc(C(=O)NCCc2[nH]c3ccc(OC)cc3[nH+]2)c(=O)c(C(=O)N2CCCCCC2)c1 ZINC000012217977 522071530 /nfs/dbraw/zinc/07/15/30/522071530.db2.gz RFLQMQACAMDCHI-SFHVURJKSA-N 1 2 493.608 3.693 50 0 JHAALO COc1cc(C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3F)CC2)cc(OC)c1OC ZINC000016943353 522116622 /nfs/dbraw/zinc/11/66/22/522116622.db2.gz RZSVQOUDTRXGEK-QHCPKHFHSA-N 1 2 494.567 3.540 50 0 JHAALO COc1ccc(C(=O)N(Cc2cc3cc4c(cc3[nH+]c2N(C)C)OCO4)C[C@H]2CCCO2)c(OC)c1 ZINC000014993130 523616321 /nfs/dbraw/zinc/61/63/21/523616321.db2.gz ZIVFHRSRXNPJSB-HXUWFJFHSA-N 1 2 493.560 3.868 50 0 JHAALO CC[C@H](C)CNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000036254325 523882038 /nfs/dbraw/zinc/88/20/38/523882038.db2.gz GRDFPUDNATYYSX-FDDCHVKYSA-N 1 2 450.023 3.584 50 0 JHAALO C[NH+]1CCN([C@H](c2cccc(Br)c2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022795338 523917512 /nfs/dbraw/zinc/91/75/12/523917512.db2.gz VGAZCZAKOMOPGG-MRXNPFEDSA-N 1 2 474.384 3.856 50 0 JHAALO CCc1ccc(N(C(C)=O)c2nc(CN3CC[NH+](CC(=O)N4CCCCCC4)CC3)cs2)cc1 ZINC000022805400 523956747 /nfs/dbraw/zinc/95/67/47/523956747.db2.gz HCLIGPCVWLITRD-UHFFFAOYSA-N 1 2 483.682 3.910 50 0 JHAALO COc1ccc(C[NH+]2CCN(Cc3nc(-c4cc(Br)cs4)no3)CC2)cc1OC ZINC000048309678 524032829 /nfs/dbraw/zinc/03/28/29/524032829.db2.gz VLEPOPDDJLDCDS-UHFFFAOYSA-N 1 2 479.400 3.896 50 0 JHAALO C[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021847873 524258128 /nfs/dbraw/zinc/25/81/28/524258128.db2.gz FCERZHGDTQFXIF-FQEVSTJZSA-N 1 2 450.583 3.550 50 0 JHAALO COc1ccccc1CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C)cc2)CC1 ZINC000036255698 524418390 /nfs/dbraw/zinc/41/83/90/524418390.db2.gz QVPQKDLTXHLOBS-SANMLTNESA-N 1 2 463.622 3.679 50 0 JHAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)NCCN3CCOCC3)co2)Cc2ccccc2)c(C)c1 ZINC000036082899 524421362 /nfs/dbraw/zinc/42/13/62/524421362.db2.gz WANIHPFNSJQYRF-UHFFFAOYSA-N 1 2 462.594 3.556 50 0 JHAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NCCN3CCOCC3)co2)Cc2ccccc2)c(C)c1 ZINC000036082899 524421374 /nfs/dbraw/zinc/42/13/74/524421374.db2.gz WANIHPFNSJQYRF-UHFFFAOYSA-N 1 2 462.594 3.556 50 0 JHAALO COc1ccc(NC(=O)N2CC[NH+]([C@@H](C(=O)NCCc3ccccc3OC)C3CCCC3)CC2)cc1 ZINC000036310640 524548022 /nfs/dbraw/zinc/54/80/22/524548022.db2.gz JCHCLHXQXQAWKL-AREMUKBSSA-N 1 2 494.636 3.771 50 0 JHAALO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)[nH+]c3n4CCCCC3)c2)C[C@@H](C)O1 ZINC000014910448 525052869 /nfs/dbraw/zinc/05/28/69/525052869.db2.gz NKMUOERMSHXTKF-QZTJIDSGSA-N 1 2 482.606 3.813 50 0 JHAALO Cc1cc(O)c([C@@H](c2ccncc2)[NH+]2CCN(c3ccccc3F)CC2)c(=O)n1Cc1ccco1 ZINC000022698360 525324688 /nfs/dbraw/zinc/32/46/88/525324688.db2.gz GDHAIEMYEXGPEW-AREMUKBSSA-N 1 2 474.536 3.949 50 0 JHAALO Cc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000020441579 525573470 /nfs/dbraw/zinc/57/34/70/525573470.db2.gz KHLPBFBOSJIQKE-VWLOTQADSA-N 1 2 453.583 3.976 50 0 JHAALO Cc1c(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)sc2ncn(C)c(=O)c12 ZINC000014878086 525583037 /nfs/dbraw/zinc/58/30/37/525583037.db2.gz XUGYOYQXXYRAIK-UHFFFAOYSA-N 1 2 458.587 3.851 50 0 JHAALO C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2[nH+]1 ZINC000043203317 525808568 /nfs/dbraw/zinc/80/85/68/525808568.db2.gz LQVXSNNAFNGRAH-QHCPKHFHSA-N 1 2 461.505 3.605 50 0 in-man JHAALO Cc1ccc(-n2ncc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2-n2cccc2)cc1C ZINC000022518688 525932286 /nfs/dbraw/zinc/93/22/86/525932286.db2.gz LOBAATSOFIURTE-UHFFFAOYSA-N 1 2 483.572 3.967 50 0 JHAALO COc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(F)cc2)CC3)c1 ZINC000012415254 526178978 /nfs/dbraw/zinc/17/89/78/526178978.db2.gz OTJFRSKZIYIBHK-UHFFFAOYSA-N 1 2 454.527 3.619 50 0 JHAALO COc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(F)cc2)CC3)c1 ZINC000012415254 526178989 /nfs/dbraw/zinc/17/89/89/526178989.db2.gz OTJFRSKZIYIBHK-UHFFFAOYSA-N 1 2 454.527 3.619 50 0 JHAALO COc1cccc(Oc2c(CN(C[C@H](O)C[NH+]3CCOCC3)C3CC3)c(C)nn2-c2ccccc2)c1 ZINC000036303890 526241803 /nfs/dbraw/zinc/24/18/03/526241803.db2.gz GJGOMUICWYLPQQ-XMMPIXPASA-N 1 2 492.620 3.639 50 0 JHAALO O[C@H](COc1ccc(Br)cc1)C[NH+]1CCN(c2nc(-c3ccccc3)ns2)CC1 ZINC000020421474 526289288 /nfs/dbraw/zinc/28/92/88/526289288.db2.gz QNZWJJSWJPNNOP-SFHVURJKSA-N 1 2 475.412 3.530 50 0 JHAALO O=C(c1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1)N1CCN(Cc2ccccc2)CC1 ZINC000019805518 526664093 /nfs/dbraw/zinc/66/40/93/526664093.db2.gz MTBNWZHFPYYGOM-UHFFFAOYSA-N 1 2 482.628 3.603 50 0 JHAALO O=C(NCc1ccc(F)cc1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000036310496 526673410 /nfs/dbraw/zinc/67/34/10/526673410.db2.gz FZHBKMCWPHOAFO-HSZRJFAPSA-N 1 2 456.537 3.990 50 0 JHAALO Cc1sc(C)c(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1-c1cc(C(F)(F)F)on1 ZINC000033299368 526874532 /nfs/dbraw/zinc/87/45/32/526874532.db2.gz YZGQTSYCGHGGMO-UHFFFAOYSA-N 1 2 472.514 3.945 50 0 JHAALO O=C(CSc1nc(-c2cc3ccccc3oc2=O)cs1)N1CCN(c2cccc[nH+]2)CC1 ZINC000016525637 527050409 /nfs/dbraw/zinc/05/04/09/527050409.db2.gz RLXIGJREEBCELO-UHFFFAOYSA-N 1 2 464.572 3.752 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2)Nc1ccc(F)c(F)c1 ZINC000021810371 527055540 /nfs/dbraw/zinc/05/55/40/527055540.db2.gz FYFHFXVRMDYXMJ-UHFFFAOYSA-N 1 2 460.481 3.889 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2)Nc1ccc(F)c(F)c1 ZINC000021810371 527055542 /nfs/dbraw/zinc/05/55/42/527055542.db2.gz FYFHFXVRMDYXMJ-UHFFFAOYSA-N 1 2 460.481 3.889 50 0 JHAALO O=C(Nc1ccc(F)cc1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000036311196 527202219 /nfs/dbraw/zinc/20/22/19/527202219.db2.gz FBNPPJNEDXPQPH-HSZRJFAPSA-N 1 2 453.514 3.510 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)c1ccc(Cl)cc1 ZINC000022614174 527462946 /nfs/dbraw/zinc/46/29/46/527462946.db2.gz QKLHZUHFIFHFOP-MRXNPFEDSA-N 1 2 458.868 3.690 50 0 JHAALO Cc1nn(-c2ccc(C)cc2)c2nc(C)cc(C(=O)NCc3ccc(C[NH+]4CCOCC4)o3)c12 ZINC000020516814 527522695 /nfs/dbraw/zinc/52/26/95/527522695.db2.gz NPJXBXPVDSLWAE-UHFFFAOYSA-N 1 2 459.550 3.701 50 0 JHAALO COc1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2c[nH]c3ccc(Cl)cc32)cc1OC ZINC000096278206 536909749 /nfs/dbraw/zinc/90/97/49/536909749.db2.gz UZCYECGIZOAANO-IBGZPJMESA-N 1 2 471.985 3.809 50 0 JHAALO FC(F)(Cl)Oc1ccc(Nc2nc(NCc3ccco3)[nH+]c(N3CCOCC3)n2)cc1 ZINC000000720611 553772244 /nfs/dbraw/zinc/77/22/44/553772244.db2.gz NRYNTXGGEDHNIV-UHFFFAOYSA-N 1 2 452.849 3.825 50 0 JHAALO COc1ccc(N(C[C@@H](O)Cn2c(C)[nH+]c3ccccc32)S(=O)(=O)c2ccccc2)cc1 ZINC000000895665 553832128 /nfs/dbraw/zinc/83/21/28/553832128.db2.gz AUVIUYZTPWWRMN-FQEVSTJZSA-N 1 2 451.548 3.610 50 0 JHAALO CC[NH+]1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2[S@]3=O)CC1 ZINC000006578105 554554038 /nfs/dbraw/zinc/55/40/38/554554038.db2.gz GCHNYKBCGKUQGV-DHUJRADRSA-N 1 2 491.588 3.931 50 0 JHAALO C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008740285 554642459 /nfs/dbraw/zinc/64/24/59/554642459.db2.gz WVKNKNKVHAFAEV-ZRYCNTMMSA-N 1 2 478.637 3.768 50 0 biogenic JHAALO C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008740285 554642460 /nfs/dbraw/zinc/64/24/60/554642460.db2.gz WVKNKNKVHAFAEV-ZRYCNTMMSA-N 1 2 478.637 3.768 50 0 biogenic JHAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)C1CCN(C(=O)c2ccco2)CC1 ZINC000008755074 554656790 /nfs/dbraw/zinc/65/67/90/554656790.db2.gz PXUDAHGVZOHUHN-UHFFFAOYSA-N 1 2 450.564 3.785 50 0 JHAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)C1CCN(C(=O)c2ccco2)CC1 ZINC000008755074 554656791 /nfs/dbraw/zinc/65/67/91/554656791.db2.gz PXUDAHGVZOHUHN-UHFFFAOYSA-N 1 2 450.564 3.785 50 0 JHAALO COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000008762545 554662321 /nfs/dbraw/zinc/66/23/21/554662321.db2.gz ZTOJZWKMIQNLBD-UHFFFAOYSA-N 1 2 453.546 3.964 50 0 JHAALO COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCc3ccc(Cn4cc[nH+]c4)cc3)c2)cc1 ZINC000008778708 554675476 /nfs/dbraw/zinc/67/54/76/554675476.db2.gz CPQZCJHKBOPHBM-UHFFFAOYSA-N 1 2 490.585 3.695 50 0 JHAALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[N@H+](C)Cc1c(-c2ccccc2)nc2ccccn21 ZINC000009115170 554901865 /nfs/dbraw/zinc/90/18/65/554901865.db2.gz DTGIDLUCNGUHNY-OAQYLSRUSA-N 1 2 463.607 3.806 50 0 JHAALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[N@@H+](C)Cc1c(-c2ccccc2)nc2ccccn21 ZINC000009115170 554901867 /nfs/dbraw/zinc/90/18/67/554901867.db2.gz DTGIDLUCNGUHNY-OAQYLSRUSA-N 1 2 463.607 3.806 50 0 JHAALO C[C@H](c1nnc(SCC(=O)NC(=O)NC(C)(C)C)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009118002 554907785 /nfs/dbraw/zinc/90/77/85/554907785.db2.gz DNLRYBXDOXUDNJ-OAHLLOKOSA-N 1 2 462.595 3.670 50 0 JHAALO Cn1c2nc(C[NH+]3CCC(Cc4ccccc4)CC3)n(Cc3cccc(Cl)c3)c2c(=O)n(C)c1=O ZINC000009123976 554914774 /nfs/dbraw/zinc/91/47/74/554914774.db2.gz LAVOGKAPWBZYLM-UHFFFAOYSA-N 1 2 492.023 3.590 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000009159705 554949297 /nfs/dbraw/zinc/94/92/97/554949297.db2.gz RGZIZTOBDNFVLF-MDTICMOCSA-N 1 2 486.355 3.742 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000009159705 554949298 /nfs/dbraw/zinc/94/92/98/554949298.db2.gz RGZIZTOBDNFVLF-MDTICMOCSA-N 1 2 486.355 3.742 50 0 JHAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000009200297 554971968 /nfs/dbraw/zinc/97/19/68/554971968.db2.gz NMSCBUQDSZHBAW-NRFANRHFSA-N 1 2 484.622 3.982 50 0 JHAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000009200297 554971973 /nfs/dbraw/zinc/97/19/73/554971973.db2.gz NMSCBUQDSZHBAW-NRFANRHFSA-N 1 2 484.622 3.982 50 0 JHAALO CC[N@H+](CCCNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1)c1cccc(C)c1 ZINC000009228464 555002686 /nfs/dbraw/zinc/00/26/86/555002686.db2.gz WXERZPADFPIMAF-UHFFFAOYSA-N 1 2 452.628 3.886 50 0 JHAALO CC[N@@H+](CCCNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1)c1cccc(C)c1 ZINC000009228464 555002688 /nfs/dbraw/zinc/00/26/88/555002688.db2.gz WXERZPADFPIMAF-UHFFFAOYSA-N 1 2 452.628 3.886 50 0 JHAALO C[C@@H](c1nnc(SCn2nnc3ccccc3c2=O)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009285784 555060074 /nfs/dbraw/zinc/06/00/74/555060074.db2.gz FMWQSQYINLNSCP-INIZCTEOSA-N 1 2 465.558 3.808 50 0 JHAALO Cc1[nH+]c2cc(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)ccc2n1-c1ccccc1 ZINC000009349003 555115215 /nfs/dbraw/zinc/11/52/15/555115215.db2.gz WVSGDPFLWGQQIC-AREMUKBSSA-N 1 2 453.502 3.740 50 0 JHAALO Cc1cc(N2CCN(C(=O)c3ccc(-n4c(C)nc5ccccc5c4=O)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000009364859 555125277 /nfs/dbraw/zinc/12/52/77/555125277.db2.gz AQSAHIGSMRGECC-UHFFFAOYSA-N 1 2 482.588 3.878 50 0 JHAALO Cc1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1Cc1ccc(C(C)C)cc1 ZINC000009427278 555192007 /nfs/dbraw/zinc/19/20/07/555192007.db2.gz QLSCSZAGPLKLFJ-UHFFFAOYSA-N 1 2 460.578 3.843 50 0 JHAALO CCn1cc(S(=O)(=O)c2ccc(C)cc2C)c(=O)c2cc(F)c(N3CC[NH+](CC)CC3)cc21 ZINC000009435421 555206672 /nfs/dbraw/zinc/20/66/72/555206672.db2.gz HZJCMALQTSYFTK-UHFFFAOYSA-N 1 2 471.598 3.752 50 0 JHAALO CCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000009435668 555207138 /nfs/dbraw/zinc/20/71/38/555207138.db2.gz ZJSRDEXYSLQLAK-UHFFFAOYSA-N 1 2 471.598 3.752 50 0 JHAALO Cc1cc(N2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)nc(C(C)C)[nH+]1 ZINC000009481502 555261049 /nfs/dbraw/zinc/26/10/49/555261049.db2.gz YGZYWIOXLVHAFR-UHFFFAOYSA-N 1 2 459.579 3.938 50 0 JHAALO COc1ccc(C[N@H+](C)CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(OC)c1 ZINC000009491260 555268189 /nfs/dbraw/zinc/26/81/89/555268189.db2.gz JGHSLBYZYJUYCA-UHFFFAOYSA-N 1 2 483.590 3.599 50 0 JHAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(OC)c1 ZINC000009491260 555268192 /nfs/dbraw/zinc/26/81/92/555268192.db2.gz JGHSLBYZYJUYCA-UHFFFAOYSA-N 1 2 483.590 3.599 50 0 JHAALO COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2c3ccccc3[nH+]c2NCCO)cc1 ZINC000009492580 555272886 /nfs/dbraw/zinc/27/28/86/555272886.db2.gz REMBAFOSYVQJGI-RUZDIDTESA-N 1 2 469.545 3.827 50 0 JHAALO CCOc1ccc(NC(=O)C[N@H+](C)[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1OCC ZINC000009493656 555276212 /nfs/dbraw/zinc/27/62/12/555276212.db2.gz VJFGZFVXBDVVIF-NRFANRHFSA-N 1 2 485.556 3.715 50 0 JHAALO CCOc1ccc(NC(=O)C[N@@H+](C)[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1OCC ZINC000009493656 555276215 /nfs/dbraw/zinc/27/62/15/555276215.db2.gz VJFGZFVXBDVVIF-NRFANRHFSA-N 1 2 485.556 3.715 50 0 JHAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000013164777 555366367 /nfs/dbraw/zinc/36/63/67/555366367.db2.gz KWEUMEMYDRVFRJ-UHFFFAOYSA-N 1 2 475.549 3.507 50 0 JHAALO CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)cc1 ZINC000009575368 555371457 /nfs/dbraw/zinc/37/14/57/555371457.db2.gz YTHMJMQVMKWPHI-NRFANRHFSA-N 1 2 486.663 3.780 50 0 JHAALO CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)cc1 ZINC000009575368 555371463 /nfs/dbraw/zinc/37/14/63/555371463.db2.gz YTHMJMQVMKWPHI-NRFANRHFSA-N 1 2 486.663 3.780 50 0 JHAALO O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccccc1Cl ZINC000009579319 555382737 /nfs/dbraw/zinc/38/27/37/555382737.db2.gz PJMGTXYKHBRYQB-XMMPIXPASA-N 1 2 487.991 3.906 50 0 JHAALO C[C@H](C(=O)NCc1ccc2c(c1)OCO2)[N@H+](C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000009670687 555388045 /nfs/dbraw/zinc/38/80/45/555388045.db2.gz IAZLIJVJKDORKM-GFCCVEGCSA-N 1 2 471.863 3.663 50 0 JHAALO C[C@H](C(=O)NCc1ccc2c(c1)OCO2)[N@@H+](C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000009670687 555388046 /nfs/dbraw/zinc/38/80/46/555388046.db2.gz IAZLIJVJKDORKM-GFCCVEGCSA-N 1 2 471.863 3.663 50 0 JHAALO C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009671437 555390897 /nfs/dbraw/zinc/39/08/97/555390897.db2.gz QDCKCZBMJFQXJH-KRWDZBQOSA-N 1 2 490.541 3.893 50 0 JHAALO Cc1ccc(Cl)c2sc(N(CC[NH+](C)C)C(=O)c3ccc(S(C)(=O)=O)cc3)nc21 ZINC000009708001 555432492 /nfs/dbraw/zinc/43/24/92/555432492.db2.gz CAJIVGBIMWTSLQ-UHFFFAOYSA-N 1 2 452.001 3.870 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000009726591 555460197 /nfs/dbraw/zinc/46/01/97/555460197.db2.gz DOEGNQGCEPBZPR-QHCPKHFHSA-N 1 2 499.633 3.716 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000009726591 555460200 /nfs/dbraw/zinc/46/02/00/555460200.db2.gz DOEGNQGCEPBZPR-QHCPKHFHSA-N 1 2 499.633 3.716 50 0 JHAALO O=C([C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019871472 555523976 /nfs/dbraw/zinc/52/39/76/555523976.db2.gz VZGYJDWZJVAAPZ-NRFANRHFSA-N 1 2 462.333 3.560 50 0 JHAALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009821901 555524130 /nfs/dbraw/zinc/52/41/30/555524130.db2.gz IDADUSOMFLZYRW-QHCPKHFHSA-N 1 2 499.633 3.798 50 0 JHAALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009821901 555524133 /nfs/dbraw/zinc/52/41/33/555524133.db2.gz IDADUSOMFLZYRW-QHCPKHFHSA-N 1 2 499.633 3.798 50 0 JHAALO COc1cc(C(C)=O)ccc1OC[C@@H](O)C[NH+]1CCN(c2cc(Cl)ccc2Cl)CC1 ZINC000019879580 555525182 /nfs/dbraw/zinc/52/51/82/555525182.db2.gz QLEKOZDDVZPMMY-SFHVURJKSA-N 1 2 453.366 3.767 50 0 JHAALO O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(F)c2)N1CCC[NH+]1CCOCC1 ZINC000019882090 555526907 /nfs/dbraw/zinc/52/69/07/555526907.db2.gz PNNHDPNOOUPBHT-NRFANRHFSA-N 1 2 456.901 3.853 50 0 JHAALO O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(F)c2)N1CCC[NH+]1CCOCC1 ZINC000019882093 555526991 /nfs/dbraw/zinc/52/69/91/555526991.db2.gz PNNHDPNOOUPBHT-OAQYLSRUSA-N 1 2 456.901 3.853 50 0 JHAALO COc1cccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCCCn3cc[nH+]c3)o2)c1 ZINC000013688872 555582311 /nfs/dbraw/zinc/58/23/11/555582311.db2.gz ZYBJDUSIOMCWHE-UHFFFAOYSA-N 1 2 496.545 3.653 50 0 JHAALO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000020116422 555653875 /nfs/dbraw/zinc/65/38/75/555653875.db2.gz WOGNPCPSTJQMBL-UHFFFAOYSA-N 1 2 455.605 3.943 50 0 JHAALO CC[C@H](C)n1cc(C(=O)N2CC[NH+](Cc3cccs3)CC2)c(=O)c(C(=O)N2CCCCCC2)c1 ZINC000020212510 555705991 /nfs/dbraw/zinc/70/59/91/555705991.db2.gz PCQLWLIAJKKTCO-FQEVSTJZSA-N 1 2 484.666 3.855 50 0 JHAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4cccc(Br)c4)CC3)c2c1 ZINC000020213163 555707227 /nfs/dbraw/zinc/70/72/27/555707227.db2.gz CPEYQDIOBJPGBA-UHFFFAOYSA-N 1 2 484.394 3.874 50 0 JHAALO CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(N)s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000014162756 555716863 /nfs/dbraw/zinc/71/68/63/555716863.db2.gz IIIVYQFJMBPPDS-UHFFFAOYSA-N 1 2 489.648 3.648 50 0 JHAALO CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(N)s1)C[N@H+](Cc1ccccc1)CC2 ZINC000014162756 555716866 /nfs/dbraw/zinc/71/68/66/555716866.db2.gz IIIVYQFJMBPPDS-UHFFFAOYSA-N 1 2 489.648 3.648 50 0 JHAALO Cc1cc(N2CCN(C(=O)c3ccccc3SCC(=O)NCc3ccco3)CC2)nc(C(C)C)[nH+]1 ZINC000014183346 555724652 /nfs/dbraw/zinc/72/46/52/555724652.db2.gz BGVNQQOMIODRMG-UHFFFAOYSA-N 1 2 493.633 3.872 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020283831 555753212 /nfs/dbraw/zinc/75/32/12/555753212.db2.gz OUTXSTISPRTBHE-XMMPIXPASA-N 1 2 477.561 3.664 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020283831 555753213 /nfs/dbraw/zinc/75/32/13/555753213.db2.gz OUTXSTISPRTBHE-XMMPIXPASA-N 1 2 477.561 3.664 50 0 JHAALO CCOC(=O)C1C(C[N@@H+]2CC[C@@H](c3ccc(C)cc3)C2)=NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020284033 555753491 /nfs/dbraw/zinc/75/34/91/555753491.db2.gz CGQJXNSKAZSNKG-NTKDMRAZSA-N 1 2 479.577 3.673 50 0 JHAALO CCOC(=O)C1C(C[N@H+]2CC[C@@H](c3ccc(C)cc3)C2)=NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020284033 555753494 /nfs/dbraw/zinc/75/34/94/555753494.db2.gz CGQJXNSKAZSNKG-NTKDMRAZSA-N 1 2 479.577 3.673 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000020283977 555753563 /nfs/dbraw/zinc/75/35/63/555753563.db2.gz SXVNTFGBINWUGI-QHCPKHFHSA-N 1 2 468.985 3.642 50 0 JHAALO COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2[nH+]cnc3c2cnn3C)cc1OC ZINC000011681923 555798994 /nfs/dbraw/zinc/79/89/94/555798994.db2.gz WFRNFSSXMLZVKN-QGZVFWFLSA-N 1 2 494.602 3.912 50 0 JHAALO COc1ccc(C[NH+]2CCN(c3ncnc4onc(-c5ccc(F)cc5)c43)CC2)c(OC)c1OC ZINC000020574523 555829147 /nfs/dbraw/zinc/82/91/47/555829147.db2.gz CFULRGVTGPNBRJ-UHFFFAOYSA-N 1 2 479.512 3.772 50 0 JHAALO O=C(NCCC[NH+]1CCCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1 ZINC000020644031 555846064 /nfs/dbraw/zinc/84/60/64/555846064.db2.gz CVLYHSZLPSAYEW-UHFFFAOYSA-N 1 2 471.026 3.993 50 0 JHAALO CCOC(=O)C[N@H+](C)[C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c32)C1 ZINC000015066885 555867128 /nfs/dbraw/zinc/86/71/28/555867128.db2.gz NQYFSCMFVUEKEC-INIZCTEOSA-N 1 2 479.524 3.877 50 0 JHAALO CCOC(=O)C[N@@H+](C)[C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c32)C1 ZINC000015066885 555867129 /nfs/dbraw/zinc/86/71/29/555867129.db2.gz NQYFSCMFVUEKEC-INIZCTEOSA-N 1 2 479.524 3.877 50 0 JHAALO Cc1c(C(=O)NCC2([NH+]3CCOCC3)CCCC2)sc2ncnc(NCc3ccco3)c12 ZINC000015069966 555869833 /nfs/dbraw/zinc/86/98/33/555869833.db2.gz AQXMZORQSSCLKM-UHFFFAOYSA-N 1 2 455.584 3.580 50 0 JHAALO C[N@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3n[nH]c4c3CCCC4)C2)cc1 ZINC000012151221 555923839 /nfs/dbraw/zinc/92/38/39/555923839.db2.gz SPSFYUYRFPGGSZ-HXUWFJFHSA-N 1 2 463.582 3.840 50 0 JHAALO C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3n[nH]c4c3CCCC4)C2)cc1 ZINC000012151221 555923842 /nfs/dbraw/zinc/92/38/42/555923842.db2.gz SPSFYUYRFPGGSZ-HXUWFJFHSA-N 1 2 463.582 3.840 50 0 JHAALO Cc1ccc(C)c(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000022851677 555958240 /nfs/dbraw/zinc/95/82/40/555958240.db2.gz ZYKYJZGRABNWNL-XMMPIXPASA-N 1 2 493.629 3.874 50 0 JHAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)[NH+]1CCC3(CC1)OCCO3)S2 ZINC000022854059 555960609 /nfs/dbraw/zinc/96/06/09/555960609.db2.gz VRQLITAGERCEJX-INIZCTEOSA-N 1 2 479.400 3.750 50 0 JHAALO Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996886 555996738 /nfs/dbraw/zinc/99/67/38/555996738.db2.gz HRFYOFMGYVPIPU-UHFFFAOYSA-N 1 2 456.395 3.860 50 0 JHAALO Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc21)[NH+]1CCOCC1 ZINC000023107761 556008922 /nfs/dbraw/zinc/00/89/22/556008922.db2.gz SGWFMTGHWKHASJ-HSZRJFAPSA-N 1 2 451.954 3.930 50 0 JHAALO O=C(NCc1cccc(Cn2cc[nH+]c2)c1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 ZINC000012544364 556020449 /nfs/dbraw/zinc/02/04/49/556020449.db2.gz GJBQXEVLDBZZKO-UHFFFAOYSA-N 1 2 495.004 3.993 50 0 JHAALO C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3)c2)C1 ZINC000012544660 556020752 /nfs/dbraw/zinc/02/07/52/556020752.db2.gz IZOVMUWKANJDID-YYDVJCTNSA-N 1 2 466.607 3.606 50 0 JHAALO Cc1cc(C)cc(-n2ccnc2SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)c1 ZINC000012547663 556024415 /nfs/dbraw/zinc/02/44/15/556024415.db2.gz BDJGHDAOYJGDOZ-UHFFFAOYSA-N 1 2 450.608 3.730 50 0 JHAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000012548232 556025882 /nfs/dbraw/zinc/02/58/82/556025882.db2.gz YZOHPGDERFAYJP-UHFFFAOYSA-N 1 2 460.987 3.603 50 0 JHAALO C[C@@H](NC(=O)C(=O)NCc1ccccc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000023181285 556027656 /nfs/dbraw/zinc/02/76/56/556027656.db2.gz DOGQODOQZZWGFG-DVECYGJZSA-N 1 2 480.609 3.572 50 0 JHAALO CCN(CC)C(=O)c1ccc(NC(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000012549920 556030328 /nfs/dbraw/zinc/03/03/28/556030328.db2.gz CHPWSIRXPHJYOV-UHFFFAOYSA-N 1 2 462.516 3.948 50 0 JHAALO CCCn1c(SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)nnc1-c1cccc(C)c1 ZINC000012552661 556035966 /nfs/dbraw/zinc/03/59/66/556035966.db2.gz UUVRFTUNDVDSCY-UHFFFAOYSA-N 1 2 479.650 3.904 50 0 JHAALO Cc1ccc(Cl)cc1N1CC[NH+](CC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000012553696 556037651 /nfs/dbraw/zinc/03/76/51/556037651.db2.gz IUUALEZMEYGRMB-UHFFFAOYSA-N 1 2 482.934 3.886 50 0 JHAALO O=C(CNC(=O)c1sc2ccccc2c1Cl)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023642076 556081597 /nfs/dbraw/zinc/08/15/97/556081597.db2.gz TXHCLLBZLMQRHH-UHFFFAOYSA-N 1 2 457.983 3.508 50 0 JHAALO C[NH+]1CCN(c2ccc(Br)cc2NS(=O)(=O)c2ccccc2Br)CC1 ZINC000012584812 556082367 /nfs/dbraw/zinc/08/23/67/556082367.db2.gz ZCIQTTVYYYJXPU-UHFFFAOYSA-N 1 2 489.233 3.764 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)CCCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1F ZINC000023737749 556086893 /nfs/dbraw/zinc/08/68/93/556086893.db2.gz PVVWRKKZCVTFSC-UHFFFAOYSA-N 1 2 489.547 3.708 50 0 JHAALO COc1cc(C)c(C[NH+]2CCN(C(=O)C3CCN(C(=O)Nc4ccccc4)CC3)CC2)cc1OC ZINC000023817917 556089449 /nfs/dbraw/zinc/08/94/49/556089449.db2.gz DUXUWXIBOWLATF-UHFFFAOYSA-N 1 2 480.609 3.601 50 0 JHAALO Cc1sc2ncnc(SCC(=O)N3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)c2c1C ZINC000023935436 556102038 /nfs/dbraw/zinc/10/20/38/556102038.db2.gz DDLJGMKXLMYQEL-UHFFFAOYSA-N 1 2 454.621 3.680 50 0 JHAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)CC1 ZINC000023956076 556104668 /nfs/dbraw/zinc/10/46/68/556104668.db2.gz VBXHSGFZSBKJIL-UHFFFAOYSA-N 1 2 482.584 3.969 50 0 JHAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000023956359 556105181 /nfs/dbraw/zinc/10/51/81/556105181.db2.gz AANBSIAQVHUIKF-VWLOTQADSA-N 1 2 479.602 3.599 50 0 JHAALO C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1)c1nc2ccccc2c(=O)[nH]1 ZINC000023967828 556107590 /nfs/dbraw/zinc/10/75/90/556107590.db2.gz PZZJZNVOMAOSQB-MRXNPFEDSA-N 1 2 480.569 3.506 50 0 JHAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1 ZINC000023968103 556108280 /nfs/dbraw/zinc/10/82/80/556108280.db2.gz XVQMRUTZFFCUNA-QHCPKHFHSA-N 1 2 488.613 3.623 50 0 JHAALO C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CC[NH+](Cc3cccs3)CC2)c1 ZINC000023968463 556108928 /nfs/dbraw/zinc/10/89/28/556108928.db2.gz KFLKQHKEXIMIAN-LJQANCHMSA-N 1 2 481.643 3.846 50 0 JHAALO Cc1cc(=O)c(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2)nn1-c1ccccc1C(F)(F)F ZINC000024508659 556133095 /nfs/dbraw/zinc/13/30/95/556133095.db2.gz IVGBULZWAYIYKI-HXUWFJFHSA-N 1 2 467.451 3.813 50 0 JHAALO CCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(CC(C)C)C1=O ZINC000016570966 556143365 /nfs/dbraw/zinc/14/33/65/556143365.db2.gz IZPZIYXAGUOTDX-UHFFFAOYSA-O 1 2 465.961 3.783 50 0 JHAALO Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(CC(C)C)C1=O ZINC000016570960 556143457 /nfs/dbraw/zinc/14/34/57/556143457.db2.gz HFHKWRSCLYLBMI-UHFFFAOYSA-O 1 2 451.934 3.529 50 0 JHAALO CCCN1C(=O)C(c2c(CC)[nH]n(-c3ccc(Cl)cc3)c2=O)=C([n+]2cccc(C)c2)C1=O ZINC000016571032 556143848 /nfs/dbraw/zinc/14/38/48/556143848.db2.gz DDRCCWZXAXJUGV-UHFFFAOYSA-O 1 2 451.934 3.537 50 0 JHAALO O=C(CSc1nnc(Nc2ccccc2)s1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024714584 556146512 /nfs/dbraw/zinc/14/65/12/556146512.db2.gz ZQHZRXAFPXDQRJ-UHFFFAOYSA-N 1 2 455.609 3.522 50 0 JHAALO CC[C@@H](c1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1Cc1ccccc1)[NH+](C)C ZINC000012940227 556153996 /nfs/dbraw/zinc/15/39/96/556153996.db2.gz TZRYFRADSQLORA-IBGZPJMESA-N 1 2 465.579 3.645 50 0 JHAALO O=C(CN1CC[NH+](CCn2c(=O)oc3ccccc32)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000024774335 556154257 /nfs/dbraw/zinc/15/42/57/556154257.db2.gz FDRJJDHWMYKEMH-UHFFFAOYSA-N 1 2 482.890 3.523 50 0 JHAALO COc1ccc(CCNc2nc3[nH]nc(N)c3c3c2C[N@H+](Cc2ccccc2)CC3)cc1OC ZINC000024980105 556168017 /nfs/dbraw/zinc/16/80/17/556168017.db2.gz WKKSBUFUWAHBON-UHFFFAOYSA-N 1 2 458.566 3.770 50 0 JHAALO COc1ccc(CCNc2nc3[nH]nc(N)c3c3c2C[N@@H+](Cc2ccccc2)CC3)cc1OC ZINC000024980105 556168020 /nfs/dbraw/zinc/16/80/20/556168020.db2.gz WKKSBUFUWAHBON-UHFFFAOYSA-N 1 2 458.566 3.770 50 0 JHAALO COc1cc(OC)cc([C@@H](NC(=O)CSCc2cn3cc(C)ccc3[nH+]2)c2nccn2C)c1 ZINC000024987954 556169974 /nfs/dbraw/zinc/16/99/74/556169974.db2.gz CYWOVGZTJWROMC-HSZRJFAPSA-N 1 2 465.579 3.532 50 0 JHAALO O=C(Nc1cccc(Cn2cc[nH+]c2)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Br ZINC000025172150 556202255 /nfs/dbraw/zinc/20/22/55/556202255.db2.gz NRPXVOIKCJORHX-UHFFFAOYSA-N 1 2 489.395 3.731 50 0 JHAALO CC(C)c1ccc([C@H](O)C[NH+]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000013014385 556205589 /nfs/dbraw/zinc/20/55/89/556205589.db2.gz AORKKJAMUCZYKE-OAQYLSRUSA-N 1 2 456.530 3.869 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=S)n(-c3ccc(Br)cc3)c1O)[NH2+]CC2 ZINC000017045483 556210664 /nfs/dbraw/zinc/21/06/64/556210664.db2.gz KXNQONJPVVTKDJ-GOSISDBHSA-N 1 2 490.379 3.615 50 0 biogenic JHAALO CC[C@@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000025520948 556219028 /nfs/dbraw/zinc/21/90/28/556219028.db2.gz ZQARLSGAXHWRNN-KOSHJBKYSA-N 1 2 485.028 3.704 50 0 JHAALO Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cn2)c(C)n1C ZINC000025562650 556221540 /nfs/dbraw/zinc/22/15/40/556221540.db2.gz LBSPJJICDRZVAN-UHFFFAOYSA-N 1 2 498.674 3.518 50 0 JHAALO Cc1cc(C(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000025606153 556227167 /nfs/dbraw/zinc/22/71/67/556227167.db2.gz WKMFXSMYIDWCHL-SFHVURJKSA-N 1 2 481.603 3.568 50 0 JHAALO O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2 ZINC000017156128 556228980 /nfs/dbraw/zinc/22/89/80/556228980.db2.gz WLNHQKDOPPAJKH-JOCHJYFZSA-N 1 2 491.519 3.576 50 0 JHAALO Cc1ccc(-n2cnnc2SCC(=O)N[C@H](c2[nH+]ccn2C)c2ccc(F)cc2)cc1C ZINC000026740608 556260229 /nfs/dbraw/zinc/26/02/29/556260229.db2.gz IGYGTBLZHRVZQW-NRFANRHFSA-N 1 2 450.543 3.755 50 0 JHAALO CC[NH+](CC)[C@@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccccc1 ZINC000013063515 556260473 /nfs/dbraw/zinc/26/04/73/556260473.db2.gz CRVUPKSDGVTHGK-QFIPXVFZSA-N 1 2 462.571 3.877 50 0 JHAALO C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000027050162 556273206 /nfs/dbraw/zinc/27/32/06/556273206.db2.gz LNPKOWBYMMLMJD-NRFANRHFSA-N 1 2 475.614 3.785 50 0 JHAALO Cc1c([C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(c3cccc[nH+]3)CC2)c2ccccc2n1C ZINC000018148998 556294335 /nfs/dbraw/zinc/29/43/35/556294335.db2.gz DXSAMQYWVIRFCF-NDEPHWFRSA-N 1 2 479.584 3.776 50 0 JHAALO Cc1sc2nc(C[NH+]3CCCC3)nc(Oc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2c1C ZINC000013117604 556328165 /nfs/dbraw/zinc/32/81/65/556328165.db2.gz MJPPAWBUDKZLNT-UHFFFAOYSA-N 1 2 488.635 3.717 50 0 JHAALO C[C@@H](c1nc2ccccc2s1)[N@H+](C)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000013118064 556330751 /nfs/dbraw/zinc/33/07/51/556330751.db2.gz GFBVNOLBMVFAAT-INIZCTEOSA-N 1 2 458.609 3.712 50 0 JHAALO C[C@@H](c1nc2ccccc2s1)[N@@H+](C)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000013118064 556330754 /nfs/dbraw/zinc/33/07/54/556330754.db2.gz GFBVNOLBMVFAAT-INIZCTEOSA-N 1 2 458.609 3.712 50 0 JHAALO CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NC[C@H](c2c(F)cccc2Cl)[NH+]2CCCC2)c1 ZINC000028416163 556333331 /nfs/dbraw/zinc/33/33/31/556333331.db2.gz ITWGDJHFGCMWLU-OAQYLSRUSA-N 1 2 460.937 3.963 50 0 JHAALO Cc1ccnc2nc(C(=O)N3CC[NH+](Cc4ccc(-c5ccccc5Cl)s4)CC3)nn21 ZINC000029255831 556349680 /nfs/dbraw/zinc/34/96/80/556349680.db2.gz ZNTBAZCMBXIPQS-UHFFFAOYSA-N 1 2 452.971 3.773 50 0 JHAALO Cc1ccc(=O)n([C@@H](C(=O)c2ccc(F)cc2)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1 ZINC000019823412 556393745 /nfs/dbraw/zinc/39/37/45/556393745.db2.gz KKBPDCQHLJRYPG-ZWDKTXKMSA-N 1 2 473.548 3.577 50 0 JHAALO C[N@H+](CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000032547921 556444343 /nfs/dbraw/zinc/44/43/43/556444343.db2.gz SLGSGENXWHSUNG-UHFFFAOYSA-N 1 2 452.518 3.779 50 0 JHAALO C[N@@H+](CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000032547921 556444347 /nfs/dbraw/zinc/44/43/47/556444347.db2.gz SLGSGENXWHSUNG-UHFFFAOYSA-N 1 2 452.518 3.779 50 0 JHAALO C[NH+]1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2[S@@]3=O)CC1 ZINC000008597710 562944747 /nfs/dbraw/zinc/94/47/47/562944747.db2.gz NEWINHZYMSVIMY-UUWRZZSWSA-N 1 2 477.561 3.540 50 0 JHAALO COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NCCCn2cc[nH+]c2)cc1OC ZINC000009097131 562955484 /nfs/dbraw/zinc/95/54/84/562955484.db2.gz ZIMNEVFOWVUJSN-ZRDIBKRKSA-N 1 2 457.534 3.973 50 0 JHAALO CC(C)(CNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1)[NH+]1CCOCC1 ZINC000020775753 563016579 /nfs/dbraw/zinc/01/65/79/563016579.db2.gz ZXPZCONAXKFWKL-UHFFFAOYSA-N 1 2 486.576 3.794 50 0 JHAALO O=C(NCC[NH+]1CCN(c2nc3ccccc3s2)CC1)c1ccc(Br)s1 ZINC000056949756 569593092 /nfs/dbraw/zinc/59/30/92/569593092.db2.gz QOJKGYDUTPGMIR-UHFFFAOYSA-N 1 2 451.415 3.672 50 0 JHAALO COc1cc(C(=O)Nc2sc3c(c2C(=O)N2CC[NH+](C)CC2)CC[C@@H](C)C3)cc(OC)c1OC ZINC000054214556 569589470 /nfs/dbraw/zinc/58/94/70/569589470.db2.gz ITTSZMLSDSCRGW-OAHLLOKOSA-N 1 2 487.622 3.539 50 0 JHAALO COc1ccccc1N1CC[NH+](Cc2cc(=O)c(OCC(=O)Nc3cc(C)ccc3C)co2)CC1 ZINC000056949807 569593110 /nfs/dbraw/zinc/59/31/10/569593110.db2.gz ZLQOUUQLOCQUHJ-UHFFFAOYSA-N 1 2 477.561 3.605 50 0 JHAALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[N@@H+]1CCN(c2cccc(OC)c2)[C@H](C)C1 ZINC000057050820 569594034 /nfs/dbraw/zinc/59/40/34/569594034.db2.gz XIFRYTSNNPDFRG-OAHLLOKOSA-N 1 2 470.957 3.766 50 0 JHAALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[N@H+]1CCN(c2cccc(OC)c2)[C@H](C)C1 ZINC000057050820 569594035 /nfs/dbraw/zinc/59/40/35/569594035.db2.gz XIFRYTSNNPDFRG-OAHLLOKOSA-N 1 2 470.957 3.766 50 0 JHAALO COc1cccc(N2CC[NH+](CC(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)CC2)c1 ZINC000057292106 569596000 /nfs/dbraw/zinc/59/60/00/569596000.db2.gz UGQBHISCUMOUCN-OAQYLSRUSA-N 1 2 472.589 3.947 50 0 JHAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)N1CCN(c2ccccc2)CC1 ZINC000008720375 569598070 /nfs/dbraw/zinc/59/80/70/569598070.db2.gz PIXMVVFLBJIBTE-UHFFFAOYSA-N 1 2 490.677 3.753 50 0 JHAALO COc1ccc(-n2ncc(-c3cc(C(=O)NCC[NH+]4CCOCC4)c4cc(C)ccc4n3)c2C)cc1 ZINC000032998719 569612829 /nfs/dbraw/zinc/61/28/29/569612829.db2.gz VVQKYJATLCYOAJ-UHFFFAOYSA-N 1 2 485.588 3.775 50 0 JHAALO CCc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCC2)N(CCC[NH+]2CCOCC2)C3=O)s1 ZINC000033331722 569624199 /nfs/dbraw/zinc/62/41/99/569624199.db2.gz QZULVSLEBCEEEC-AREMUKBSSA-N 1 2 486.682 3.651 50 0 JHAALO COc1ccc(OC)c(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(F)cc2)CC3)c1 ZINC000033331768 569624552 /nfs/dbraw/zinc/62/45/52/569624552.db2.gz FMZBZIDVYDFOEP-UHFFFAOYSA-N 1 2 484.553 3.628 50 0 JHAALO COc1ccc(OC)c(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(F)cc2)CC3)c1 ZINC000033331768 569624554 /nfs/dbraw/zinc/62/45/54/569624554.db2.gz FMZBZIDVYDFOEP-UHFFFAOYSA-N 1 2 484.553 3.628 50 0 JHAALO Cc1ccc(Nc2nc(N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)cc(C)[nH+]2)cc1 ZINC000064800549 569631217 /nfs/dbraw/zinc/63/12/17/569631217.db2.gz OZRFODQRLPMDES-UHFFFAOYSA-N 1 2 451.596 3.965 50 0 JHAALO CCN(C)c1nc(N2CCN(c3ccccc3)CC2)[nH+]c2c1CN(C(=O)Nc1ccccc1)CC2 ZINC000034676904 569641719 /nfs/dbraw/zinc/64/17/19/569641719.db2.gz BHWFWULOBXCVGC-UHFFFAOYSA-N 1 2 471.609 3.850 50 0 JHAALO COc1ccc(OC)c(S(=O)(=O)NCCn2c(CCc3ccccc3)[nH+]c3ccccc32)c1 ZINC000064888168 569641915 /nfs/dbraw/zinc/64/19/15/569641915.db2.gz WOPSMWTWROJANX-UHFFFAOYSA-N 1 2 465.575 3.817 50 0 JHAALO COc1ccc(OC)c(C[NH+]2CCN(Cc3nc(C(=O)Nc4ccc(C)c(F)c4)co3)CC2)c1 ZINC000034678273 569642252 /nfs/dbraw/zinc/64/22/52/569642252.db2.gz QPHPHZHVNGXVDR-UHFFFAOYSA-N 1 2 468.529 3.709 50 0 JHAALO O=C(Cc1ccc(F)cc1)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000034788392 569660017 /nfs/dbraw/zinc/66/00/17/569660017.db2.gz CDNDNPUBGVHCOV-HHHXNRCGSA-N 1 2 495.595 3.887 50 0 JHAALO O=C(Cc1ccc(F)cc1)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000034788392 569660019 /nfs/dbraw/zinc/66/00/19/569660019.db2.gz CDNDNPUBGVHCOV-HHHXNRCGSA-N 1 2 495.595 3.887 50 0 JHAALO O=C(c1cc2n(n1)CCN(Cc1ccc(Cl)c(Cl)c1)C2=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000034811581 569661897 /nfs/dbraw/zinc/66/18/97/569661897.db2.gz VRQKTSZJYGRKDB-UHFFFAOYSA-N 1 2 498.414 3.804 50 0 JHAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)CC(C)C)CC2)c2cccc(OC)c2)cc1 ZINC000034915480 569671752 /nfs/dbraw/zinc/67/17/52/569671752.db2.gz RJNKZTDYIZDUBB-VWLOTQADSA-N 1 2 468.594 3.930 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000067205211 569677735 /nfs/dbraw/zinc/67/77/35/569677735.db2.gz MVMBPJGAKRMKRD-QHCPKHFHSA-N 1 2 468.985 3.642 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000067205117 569677855 /nfs/dbraw/zinc/67/78/55/569677855.db2.gz HMVMYOMDYVRKBZ-XMMPIXPASA-N 1 2 483.012 3.950 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(OC)cc2)cn3C2CC2)CC1 ZINC000035240888 569678702 /nfs/dbraw/zinc/67/87/02/569678702.db2.gz JMTLMDSOYXNFQG-UHFFFAOYSA-N 1 2 464.541 3.878 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 ZINC000067286024 569683669 /nfs/dbraw/zinc/68/36/69/569683669.db2.gz GYCDVBNOJMOJQZ-DEOSSOPVSA-N 1 2 484.547 3.575 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)N(C)C3CCCCC3)[nH]c(=O)c2C1 ZINC000067291329 569685462 /nfs/dbraw/zinc/68/54/62/569685462.db2.gz ZEUCOPUUBSCHDZ-UHFFFAOYSA-N 1 2 456.612 3.632 50 0 JHAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)N(C)C3CCCCC3)[nH]c(=O)c2C1 ZINC000067291329 569685463 /nfs/dbraw/zinc/68/54/63/569685463.db2.gz ZEUCOPUUBSCHDZ-UHFFFAOYSA-N 1 2 456.612 3.632 50 0 JHAALO CC[C@@H]1CCCCN1C(=O)CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1OC)CC2 ZINC000067291297 569685677 /nfs/dbraw/zinc/68/56/77/569685677.db2.gz TVUHKRPVAQKRNR-GOSISDBHSA-N 1 2 456.612 3.632 50 0 JHAALO CC[C@@H]1CCCCN1C(=O)CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1OC)CC2 ZINC000067291297 569685679 /nfs/dbraw/zinc/68/56/79/569685679.db2.gz TVUHKRPVAQKRNR-GOSISDBHSA-N 1 2 456.612 3.632 50 0 JHAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(Cl)c3)CC2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000067689648 569689979 /nfs/dbraw/zinc/68/99/79/569689979.db2.gz PNCMRLMLLDHGBB-OAQYLSRUSA-N 1 2 475.376 3.597 50 0 JHAALO COc1ccc([C@H](C)NC(=O)C[N@H+]2CC=C(c3cnn(-c4ccc(F)cc4)c3)CC2)cc1OC ZINC000035404632 569691774 /nfs/dbraw/zinc/69/17/74/569691774.db2.gz YFDWUSHFLFPGOE-SFHVURJKSA-N 1 2 464.541 3.995 50 0 JHAALO COc1ccc([C@H](C)NC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccc(F)cc4)c3)CC2)cc1OC ZINC000035404632 569691775 /nfs/dbraw/zinc/69/17/75/569691775.db2.gz YFDWUSHFLFPGOE-SFHVURJKSA-N 1 2 464.541 3.995 50 0 JHAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000035414185 569692151 /nfs/dbraw/zinc/69/21/51/569692151.db2.gz YMCSBJIUACJGER-LJQANCHMSA-N 1 2 496.658 3.804 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C[N@@H+]1CCN(c2cccc(OC)c2)[C@@H](C)C1 ZINC000071164216 569695994 /nfs/dbraw/zinc/69/59/94/569695994.db2.gz IWOZJKFWQOZVEP-INIZCTEOSA-N 1 2 468.529 3.642 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C[N@H+]1CCN(c2cccc(OC)c2)[C@@H](C)C1 ZINC000071164216 569695995 /nfs/dbraw/zinc/69/59/95/569695995.db2.gz IWOZJKFWQOZVEP-INIZCTEOSA-N 1 2 468.529 3.642 50 0 JHAALO O=C(C[NH+]1CCC(NC(=O)c2ccccc2CSC2=NCCS2)CC1)Nc1ccccc1 ZINC000072261315 569701179 /nfs/dbraw/zinc/70/11/79/569701179.db2.gz FICFKNMKHSIPPG-UHFFFAOYSA-N 1 2 468.648 3.856 50 0 JHAALO COc1cccc(N2CCN(c3c(C(=O)N4CCSCC4)c[nH+]c4ccc(F)cc43)CC2)c1 ZINC000072328418 569702432 /nfs/dbraw/zinc/70/24/32/569702432.db2.gz UZGOXJVZVICRKN-UHFFFAOYSA-N 1 2 466.582 3.898 50 0 JHAALO O=C(COc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O)NC1CCCCCCC1 ZINC000079475238 569707427 /nfs/dbraw/zinc/70/74/27/569707427.db2.gz MSJWLVVZNJLWCA-UHFFFAOYSA-N 1 2 453.583 3.570 50 0 JHAALO COc1c2c(cc3c1[C@@H](c1nnnn1[C@H](C)C14CC5CC(CC(C5)C1)C4)[N@H+](C)CC3)OCO2 ZINC000035877424 569719896 /nfs/dbraw/zinc/71/98/96/569719896.db2.gz JEPDGFUKFTVEOZ-ZQUIPDKESA-N 1 2 451.571 3.765 50 0 biogenic JHAALO COc1c2c(cc3c1[C@@H](c1nnnn1[C@H](C)C14CC5CC(CC(C5)C1)C4)[N@@H+](C)CC3)OCO2 ZINC000035877424 569719898 /nfs/dbraw/zinc/71/98/98/569719898.db2.gz JEPDGFUKFTVEOZ-ZQUIPDKESA-N 1 2 451.571 3.765 50 0 biogenic JHAALO C[C@@H]1CN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(c4cccc[nH+]4)C[C@H]23)C[C@H](C)O1 ZINC000035907884 569723506 /nfs/dbraw/zinc/72/35/06/569723506.db2.gz YSRJJJNVGXXQNL-IMLKGASGSA-N 1 2 474.527 3.604 50 0 JHAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(C(=O)Nc3cccc(F)c3)CC2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000036028937 569751183 /nfs/dbraw/zinc/75/11/83/569751183.db2.gz GJGVOQYGHVKLMX-UZUQRXQVSA-N 1 2 482.556 3.925 50 0 JHAALO O=C(Nc1ccc2c(c1)OCO2)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000036311929 569759708 /nfs/dbraw/zinc/75/97/08/569759708.db2.gz QVLIDAUZYJBRPO-HSZRJFAPSA-N 1 2 453.514 3.510 50 0 JHAALO CCCCCCOc1ccc(N2C(=O)C[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000100453054 569761577 /nfs/dbraw/zinc/76/15/77/569761577.db2.gz OYYLCTFBSWRSBO-DEOSSOPVSA-N 1 2 493.604 3.824 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccccc2OC)CC1 ZINC000036341427 569764493 /nfs/dbraw/zinc/76/44/93/569764493.db2.gz GBILFALIVJWQSN-DEOSSOPVSA-N 1 2 479.577 3.657 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)c(OC)c3)C[C@H]2c2ccc(C)cc2)CC1 ZINC000036343470 569766308 /nfs/dbraw/zinc/76/63/08/569766308.db2.gz DZAQZLYMWZCEKW-DEOSSOPVSA-N 1 2 493.604 3.965 50 0 JHAALO CCn1ncc2c1nc(-c1cccs1)cc2C(=O)N1CCC2(CC1)NC(=O)C1(CCCCC1)[NH2+]2 ZINC000040153007 569820431 /nfs/dbraw/zinc/82/04/31/569820431.db2.gz LKFVFGAOSVLQOY-UHFFFAOYSA-N 1 2 478.622 3.534 50 0 JHAALO CCc1nn2c(nc(C[N@H+](Cc3ccccc3)Cc3cc(OC)c(OC)c(OC)c3)cc2=O)s1 ZINC000046032451 569843162 /nfs/dbraw/zinc/84/31/62/569843162.db2.gz XBYTVIXBWQLIJD-UHFFFAOYSA-N 1 2 480.590 3.942 50 0 JHAALO CCc1nn2c(nc(C[N@@H+](Cc3ccccc3)Cc3cc(OC)c(OC)c(OC)c3)cc2=O)s1 ZINC000046032451 569843163 /nfs/dbraw/zinc/84/31/63/569843163.db2.gz XBYTVIXBWQLIJD-UHFFFAOYSA-N 1 2 480.590 3.942 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000051318507 569851649 /nfs/dbraw/zinc/85/16/49/569851649.db2.gz NCGJCNHSYOGNDN-DEOSSOPVSA-N 1 2 483.012 3.950 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cc(OC)ccc2OC)cn3C2CC2)CC1 ZINC000051364319 569852225 /nfs/dbraw/zinc/85/22/25/569852225.db2.gz MEOYKXWXNYZHIP-UHFFFAOYSA-N 1 2 494.567 3.887 50 0 JHAALO C[C@@H]1CCC[C@H](C)N1C(=O)C[N@@H+]1Cc2ccccc2C[C@H]1C(=O)NCCc1ccc(F)cc1 ZINC000239761811 570052701 /nfs/dbraw/zinc/05/27/01/570052701.db2.gz CKOASFLVIVZRQV-DFIYOIEZSA-N 1 2 451.586 3.701 50 0 JHAALO C[C@@H]1CCC[C@H](C)N1C(=O)C[N@H+]1Cc2ccccc2C[C@H]1C(=O)NCCc1ccc(F)cc1 ZINC000239761811 570052702 /nfs/dbraw/zinc/05/27/02/570052702.db2.gz CKOASFLVIVZRQV-DFIYOIEZSA-N 1 2 451.586 3.701 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H]2c2cccn2C)NC(=O)N[C@H]1c1ccccc1OC(F)F ZINC000240668111 570052994 /nfs/dbraw/zinc/05/29/94/570052994.db2.gz HMKQSWHAHHIPOS-RXVVDRJESA-N 1 2 474.508 3.635 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H]2c2cccn2C)NC(=O)N[C@H]1c1ccccc1OC(F)F ZINC000240668111 570052997 /nfs/dbraw/zinc/05/29/97/570052997.db2.gz HMKQSWHAHHIPOS-RXVVDRJESA-N 1 2 474.508 3.635 50 0 JHAALO Cn1c([C@H]2COc3ccccc3O2)nn(C[N@@H+]2CCC[C@H](C(=O)Nc3ccccc3)C2)c1=S ZINC000241277593 570053125 /nfs/dbraw/zinc/05/31/25/570053125.db2.gz LHKNWDADNAWQQP-LAUBAEHRSA-N 1 2 465.579 3.772 50 0 JHAALO Cn1c([C@H]2COc3ccccc3O2)nn(C[N@H+]2CCC[C@H](C(=O)Nc3ccccc3)C2)c1=S ZINC000241277593 570053127 /nfs/dbraw/zinc/05/31/27/570053127.db2.gz LHKNWDADNAWQQP-LAUBAEHRSA-N 1 2 465.579 3.772 50 0 JHAALO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)[N@@H+]1CCC[C@@H](C(=O)OCC)C1)C[C@H](C)CC2 ZINC000245237709 570057364 /nfs/dbraw/zinc/05/73/64/570057364.db2.gz SBDAJXJFPZMLAY-OWCLPIDISA-N 1 2 450.601 3.652 50 0 JHAALO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)[N@H+]1CCC[C@@H](C(=O)OCC)C1)C[C@H](C)CC2 ZINC000245237709 570057365 /nfs/dbraw/zinc/05/73/65/570057365.db2.gz SBDAJXJFPZMLAY-OWCLPIDISA-N 1 2 450.601 3.652 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000248165584 570075774 /nfs/dbraw/zinc/07/57/74/570075774.db2.gz RGZIZTOBDNFVLF-FROCWPDGSA-N 1 2 486.355 3.742 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000248165584 570075776 /nfs/dbraw/zinc/07/57/76/570075776.db2.gz RGZIZTOBDNFVLF-FROCWPDGSA-N 1 2 486.355 3.742 50 0 JHAALO CC(C)c1ccccc1NC(=O)CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000252481759 570081645 /nfs/dbraw/zinc/08/16/45/570081645.db2.gz CRJMOAXWJUIFMT-UHFFFAOYSA-N 1 2 484.600 3.816 50 0 JHAALO CC(C)c1ccc(N2C(=O)N[C@@H](CCC(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3)C2=O)cc1 ZINC000252508042 570082586 /nfs/dbraw/zinc/08/25/86/570082586.db2.gz XAYANRUIKXOJOL-JTHBVZDNSA-N 1 2 459.550 3.859 50 0 JHAALO COc1cccc(C(=O)NC[C@@H](C)Oc2ccc(CN3CC[NH+](Cc4cccnc4)CC3)cc2)c1 ZINC000299759607 570174495 /nfs/dbraw/zinc/17/44/95/570174495.db2.gz PHHUVYGLOBPUOK-JOCHJYFZSA-N 1 2 474.605 3.605 50 0 JHAALO C[C@H](C(=O)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1)[NH+]1CCOCC1 ZINC000299799801 570177295 /nfs/dbraw/zinc/17/72/95/570177295.db2.gz SQTNILQNJRMLSI-HXUWFJFHSA-N 1 2 457.578 3.632 50 0 JHAALO CC(C)(NC(=O)c1cccc(S(=O)(=O)N2CCC(c3[nH]cc[nH+]3)CC2)c1)c1ccccc1 ZINC000408525141 570185596 /nfs/dbraw/zinc/18/55/96/570185596.db2.gz MRZBBHVWYVIOIR-UHFFFAOYSA-N 1 2 452.580 3.643 50 0 JHAALO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)[NH+]1CCC(C(=O)OCC)CC1)C[C@H](C)CC2 ZINC000003351674 194295976 /nfs/dbraw/zinc/29/59/76/194295976.db2.gz FCMPOSHORFYSAH-CABCVRRESA-N 1 2 450.601 3.652 50 0 JHAALO CCOC(=O)N1CCN(c2nc(N(c3ccccc3)c3ccccc3)nc(-n3cc[nH+]c3)n2)CC1 ZINC000004004394 194368941 /nfs/dbraw/zinc/36/89/41/194368941.db2.gz WNNMJMLCUPRWAU-UHFFFAOYSA-N 1 2 470.537 3.806 50 0 JHAALO CC1(C)CCc2c(cc(OCC(=O)N3CCN(c4cccc[nH+]4)CC3)c3c4c(c(=O)oc23)CCC4)O1 ZINC000009341751 194701700 /nfs/dbraw/zinc/70/17/00/194701700.db2.gz OOVSJLQNCKOWJN-UHFFFAOYSA-N 1 2 489.572 3.508 50 0 JHAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)C1=O ZINC000012622186 195057600 /nfs/dbraw/zinc/05/76/00/195057600.db2.gz ZSIJDKSYAXACTN-JYFHCDHNSA-N 1 2 474.586 3.584 50 0 JHAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)C1=O ZINC000012622186 195057602 /nfs/dbraw/zinc/05/76/02/195057602.db2.gz ZSIJDKSYAXACTN-JYFHCDHNSA-N 1 2 474.586 3.584 50 0 JHAALO Cc1ccc(C(=O)N[C@H](c2[nH+]ccn2C)c2cccc(F)c2)cc1S(=O)(=O)N1CCCCC1 ZINC000012627467 195059935 /nfs/dbraw/zinc/05/99/35/195059935.db2.gz GSSOTVJGGLIFFM-QFIPXVFZSA-N 1 2 470.570 3.562 50 0 JHAALO CCOC(=O)C1C(C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000012776577 195121404 /nfs/dbraw/zinc/12/14/04/195121404.db2.gz FXELADFTKFVIHT-PGRDOPGGSA-N 1 2 455.580 3.600 50 0 JHAALO CCOC(=O)C1C(C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000012776577 195121407 /nfs/dbraw/zinc/12/14/07/195121407.db2.gz FXELADFTKFVIHT-PGRDOPGGSA-N 1 2 455.580 3.600 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)NC(=O)N[C@@H]1c1ccccc1 ZINC000012776577 195121410 /nfs/dbraw/zinc/12/14/10/195121410.db2.gz FXELADFTKFVIHT-PGRDOPGGSA-N 1 2 455.580 3.600 50 0 JHAALO CCOC(=O)C1=C(C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)NC(=O)N[C@@H]1c1ccccc1 ZINC000012776577 195121412 /nfs/dbraw/zinc/12/14/12/195121412.db2.gz FXELADFTKFVIHT-PGRDOPGGSA-N 1 2 455.580 3.600 50 0 JHAALO Cc1ccc(N(CCC(=O)N2CC[NH+](Cc3ccncc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012780515 195124155 /nfs/dbraw/zinc/12/41/55/195124155.db2.gz MNXPEABUCJMAEB-UHFFFAOYSA-N 1 2 492.645 3.628 50 0 JHAALO CN(C)S(=O)(=O)c1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)cc1 ZINC000012805205 195141267 /nfs/dbraw/zinc/14/12/67/195141267.db2.gz DVYWAUJOQWPERE-HSZRJFAPSA-N 1 2 455.605 3.585 50 0 JHAALO CN(C)S(=O)(=O)c1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)cc1 ZINC000012805205 195141269 /nfs/dbraw/zinc/14/12/69/195141269.db2.gz DVYWAUJOQWPERE-HSZRJFAPSA-N 1 2 455.605 3.585 50 0 JHAALO O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1)c1cccs1 ZINC000020614599 195186939 /nfs/dbraw/zinc/18/69/39/195186939.db2.gz GVBQVZNVFKHRSD-FQEVSTJZSA-N 1 2 453.539 3.909 50 0 JHAALO CC1(C)Cc2c(sc(NC(=O)N3CC[NH+](Cc4ccccc4Cl)CC3)c2C(N)=O)CO1 ZINC000020622946 195190626 /nfs/dbraw/zinc/19/06/26/195190626.db2.gz PUUIGCOMLXEAKO-UHFFFAOYSA-N 1 2 463.003 3.701 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccc(Cl)s4)cs3)c2)CC1 ZINC000020836189 195229782 /nfs/dbraw/zinc/22/97/82/195229782.db2.gz MFHVVPXCXZDFMG-UHFFFAOYSA-N 1 2 483.040 3.713 50 0 JHAALO Cc1cccc(NC(=O)CSc2nnc(CC[NH+]3CCOCC3)n2-c2ccc(F)cc2)c1C ZINC000020890679 195237002 /nfs/dbraw/zinc/23/70/02/195237002.db2.gz XYPPWVSRAZJCPB-UHFFFAOYSA-N 1 2 469.586 3.629 50 0 JHAALO O=C(c1ccc(-c2ccccc2F)cc1)N1CCOc2ccc(C[NH+]3CCN(CCO)CC3)cc2C1 ZINC000020999805 195265486 /nfs/dbraw/zinc/26/54/86/195265486.db2.gz LLWCXAXBYCYORT-UHFFFAOYSA-N 1 2 489.591 3.637 50 0 JHAALO COc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1 ZINC000057991926 195361130 /nfs/dbraw/zinc/36/11/30/195361130.db2.gz NKFGZHRJHZFHGV-VWLOTQADSA-N 1 2 465.550 3.682 50 0 JHAALO O=C(COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NCc1ccccn1 ZINC000058066708 195363934 /nfs/dbraw/zinc/36/39/34/195363934.db2.gz ZKYDSFGUOHVCJQ-HHHXNRCGSA-N 1 2 479.024 3.775 50 0 JHAALO COc1c(C)c[nH+]c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)c1C ZINC000058135316 195365390 /nfs/dbraw/zinc/36/53/90/195365390.db2.gz UNSOGWBYGXDJMC-CQSZACIVSA-N 1 2 466.003 3.711 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000058169716 195370565 /nfs/dbraw/zinc/37/05/65/195370565.db2.gz PPRQRJVZKFDAGQ-UHFFFAOYSA-N 1 2 454.518 3.957 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000058169716 195370568 /nfs/dbraw/zinc/37/05/68/195370568.db2.gz PPRQRJVZKFDAGQ-UHFFFAOYSA-N 1 2 454.518 3.957 50 0 JHAALO O=C(Nc1ccccc1OCCn1cc[nH+]c1)C1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1 ZINC000096310853 130058049 /nfs/dbraw/zinc/05/80/49/130058049.db2.gz ANSSCELCPNZFCD-UNOMPAQXSA-N 1 2 480.590 3.613 50 0 JHAALO CC(C)(C)[C@H]1CCc2c(sc3nc(CCC(=O)N4CCN(c5cccc[nH+]5)CC4)[nH]c(=O)c32)C1 ZINC000021882617 518978981 /nfs/dbraw/zinc/97/89/81/518978981.db2.gz GVDLEIMBRJXZRM-KRWDZBQOSA-N 1 2 479.650 3.812 50 0 JHAALO CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2ccc(-c4ccco4)cc2)CCO3)CC1 ZINC000014883096 519588870 /nfs/dbraw/zinc/58/88/70/519588870.db2.gz XAKFMMQPUTUEAM-UHFFFAOYSA-N 1 2 459.546 3.646 50 0 JHAALO CC1(C)CCC[C@@H](Nc2cc(C(=O)NCCCn3cc[nH+]c3)cc(S(=O)(=O)N3CCCC3)c2)C1 ZINC000014755437 520343813 /nfs/dbraw/zinc/34/38/13/520343813.db2.gz QNBQNIFOZUWTOT-OAQYLSRUSA-N 1 2 487.670 3.868 50 0 JHAALO CC1CCN(c2ccc(-c3noc(CCC(=O)N4CCN(c5cccc[nH+]5)CC4)n3)cc2)CC1 ZINC000033283451 521039515 /nfs/dbraw/zinc/03/95/15/521039515.db2.gz KEPWNYPDBGJNCZ-UHFFFAOYSA-N 1 2 460.582 3.649 50 0 JHAALO CCOc1ccc(NC(=O)N2CC[NH+](CCn3c4ncccc4nc3C(F)(F)F)CC2)cc1 ZINC000033281951 521087972 /nfs/dbraw/zinc/08/79/72/521087972.db2.gz PLFDUZPKKJZGHI-UHFFFAOYSA-N 1 2 462.476 3.699 50 0 JHAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CSc3nc(N4CCOCC4)c(C)c(C)[nH+]3)cc2)C1 ZINC000036064080 521108599 /nfs/dbraw/zinc/10/85/99/521108599.db2.gz KEYWNKKPDGLGOR-JOCHJYFZSA-N 1 2 498.649 3.638 50 0 JHAALO CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000016742221 521426716 /nfs/dbraw/zinc/42/67/16/521426716.db2.gz QYSNCTVTHQKNRC-DEOSSOPVSA-N 1 2 462.546 3.768 50 0 JHAALO COc1cc(C[NH+]2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)cc(OC)c1O ZINC000014979061 522385360 /nfs/dbraw/zinc/38/53/60/522385360.db2.gz AQTBZMKBCGIONP-UHFFFAOYSA-N 1 2 493.585 3.589 50 0 JHAALO COc1cc(C[NH+]2CCN(c3cccc(C)c3C)CC2)cc(I)c1O ZINC000016662856 522386835 /nfs/dbraw/zinc/38/68/35/522386835.db2.gz PQVMLTNLZXEVMS-UHFFFAOYSA-N 1 2 452.336 3.944 50 0 JHAALO CCc1nc2n(n1)C(=O)C([C@@H](c1cccc(Br)c1)N1CC[NH+](CC)CC1)S2 ZINC000022854444 522535295 /nfs/dbraw/zinc/53/52/95/522535295.db2.gz MUVDNQMRRWRROY-MRXNPFEDSA-N 1 2 450.406 3.548 50 0 JHAALO COCc1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(=O)cc(C)n1CC1CCCCC1 ZINC000014979526 522896175 /nfs/dbraw/zinc/89/61/75/522896175.db2.gz DQFVJWONPQKZER-UHFFFAOYSA-N 1 2 451.611 3.841 50 0 JHAALO CCn1c(C)cc(O)c([C@@H](c2ccc(OC)cc2OC)[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000022697370 523138078 /nfs/dbraw/zinc/13/80/78/523138078.db2.gz GXEFWPKLSJCWKA-AREMUKBSSA-N 1 2 481.568 3.950 50 0 JHAALO CCn1c(C)cc(O)c([C@H](c2ccc(OC)c(OC)c2)[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000022697328 523140363 /nfs/dbraw/zinc/14/03/63/523140363.db2.gz GRFFZKIIQKKQDE-SANMLTNESA-N 1 2 481.568 3.950 50 0 JHAALO COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCCC[NH+]3CCOCC3)c3ccccc3)n2)cc1 ZINC000015441418 523180407 /nfs/dbraw/zinc/18/04/07/523180407.db2.gz RUVMDEUGFUJYOK-JOCHJYFZSA-N 1 2 481.622 3.542 50 0 JHAALO COc1ccc(C[N@@H+]2CCc3nc(SCC(=O)Nc4ccc(C(C)=O)cc4)[nH]c(=O)c3C2)cc1 ZINC000033028776 524040039 /nfs/dbraw/zinc/04/00/39/524040039.db2.gz PAGHUONDVCIGIP-UHFFFAOYSA-N 1 2 478.574 3.683 50 0 JHAALO COc1ccc(C[N@H+]2CCc3nc(SCC(=O)Nc4ccc(C(C)=O)cc4)[nH]c(=O)c3C2)cc1 ZINC000033028776 524040042 /nfs/dbraw/zinc/04/00/42/524040042.db2.gz PAGHUONDVCIGIP-UHFFFAOYSA-N 1 2 478.574 3.683 50 0 JHAALO CCc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000016742245 524056721 /nfs/dbraw/zinc/05/67/21/524056721.db2.gz INAHMFYXVXYCPV-QHCPKHFHSA-N 1 2 450.510 3.762 50 0 JHAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033581454 524259373 /nfs/dbraw/zinc/25/93/73/524259373.db2.gz HWYVBKPGFSJFKO-HHMVEJHFSA-N 1 2 496.677 3.519 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccccc2OC)[NH+](C)C)cc1 ZINC000015690752 524644484 /nfs/dbraw/zinc/64/44/84/524644484.db2.gz SEBBTNHFAZEYRY-QFIPXVFZSA-N 1 2 483.590 3.537 50 0 JHAALO COc1ccccc1[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000016512275 524763654 /nfs/dbraw/zinc/76/36/54/524763654.db2.gz WHCFINJWYBPYFD-AJTFRIOCSA-N 1 2 472.541 3.992 50 0 JHAALO COc1ccccc1[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000016512275 524763664 /nfs/dbraw/zinc/76/36/64/524763664.db2.gz WHCFINJWYBPYFD-AJTFRIOCSA-N 1 2 472.541 3.992 50 0 JHAALO COc1cn(CC(=O)Nc2ccc(C)c(Cl)c2)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000022698698 524888211 /nfs/dbraw/zinc/88/82/11/524888211.db2.gz VMFZEFZIGABNOD-UHFFFAOYSA-N 1 2 480.996 3.780 50 0 JHAALO Cc1ccccc1-c1ncccc1C(=O)N1CCC(C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000021654456 525013729 /nfs/dbraw/zinc/01/37/29/525013729.db2.gz LJMFFTREFHKBAO-UHFFFAOYSA-N 1 2 469.589 3.653 50 0 JHAALO COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)cc1OC ZINC000022767434 525065353 /nfs/dbraw/zinc/06/53/53/525065353.db2.gz STPQMKYBCJBPBT-OAQYLSRUSA-N 1 2 458.605 3.843 50 0 JHAALO COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)cc1OC ZINC000022767434 525065364 /nfs/dbraw/zinc/06/53/64/525065364.db2.gz STPQMKYBCJBPBT-OAQYLSRUSA-N 1 2 458.605 3.843 50 0 JHAALO Cc1ccc(OCc2c(C(=O)N(C)Cc3ccccc3)c(=O)cc(C)n2CC[NH+]2CCOCC2)cc1 ZINC000014961360 525443056 /nfs/dbraw/zinc/44/30/56/525443056.db2.gz YCWODSPUYBHWDJ-UHFFFAOYSA-N 1 2 489.616 3.649 50 0 JHAALO Cc1c(C(=O)OC(C)C)sc2[nH]c(C[N@H+](Cc3ccccc3)C[C@H](O)COC(C)C)nc(=O)c12 ZINC000036206828 525671026 /nfs/dbraw/zinc/67/10/26/525671026.db2.gz BCGQIVVQGOMHPS-IBGZPJMESA-N 1 2 487.622 3.646 50 0 JHAALO Cc1c(C(=O)OC(C)C)sc2[nH]c(C[N@@H+](Cc3ccccc3)C[C@H](O)COC(C)C)nc(=O)c12 ZINC000036206828 525671034 /nfs/dbraw/zinc/67/10/34/525671034.db2.gz BCGQIVVQGOMHPS-IBGZPJMESA-N 1 2 487.622 3.646 50 0 JHAALO Cc1noc(C)c1CC(=O)N1CCC[C@H](COc2ccc(C[N@H+](C)Cc3ccon3)cc2)C1 ZINC000014982822 526479100 /nfs/dbraw/zinc/47/91/00/526479100.db2.gz ZMOYLFREXPPKBI-NRFANRHFSA-N 1 2 452.555 3.772 50 0 JHAALO Cc1noc(C)c1CC(=O)N1CCC[C@H](COc2ccc(C[N@@H+](C)Cc3ccon3)cc2)C1 ZINC000014982822 526479105 /nfs/dbraw/zinc/47/91/05/526479105.db2.gz ZMOYLFREXPPKBI-NRFANRHFSA-N 1 2 452.555 3.772 50 0 JHAALO O=C(c1ccc(Cl)cc1)c1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000022608845 526678450 /nfs/dbraw/zinc/67/84/50/526678450.db2.gz UJUJILUOONPSPU-JOCHJYFZSA-N 1 2 451.954 3.528 50 0 JHAALO O=C(COCc1ccccc1)N1CC[NH+]([C@H](C(=O)NCC2CCCCC2)C2CCCC2)CC1 ZINC000036255124 526939274 /nfs/dbraw/zinc/93/92/74/526939274.db2.gz XPEPYEVVGJOUID-SANMLTNESA-N 1 2 455.643 3.603 50 0 JHAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+]([C@@H](C(=O)NCCc2ccccc2)C2CCCC2)CC1 ZINC000036252959 526951834 /nfs/dbraw/zinc/95/18/34/526951834.db2.gz IHBRZOCLXSTDLF-AREMUKBSSA-N 1 2 484.040 3.781 50 0 JHAALO O=C(CSc1nc(C(F)(F)F)nc2ccccc21)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000021601415 527052536 /nfs/dbraw/zinc/05/25/36/527052536.db2.gz RXEOKQYKRHLZPK-KRWDZBQOSA-N 1 2 476.524 3.758 50 0 JHAALO O=C(CSc1nc(C(F)(F)F)nc2ccccc21)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000021601415 527052542 /nfs/dbraw/zinc/05/25/42/527052542.db2.gz RXEOKQYKRHLZPK-KRWDZBQOSA-N 1 2 476.524 3.758 50 0 JHAALO Cc1[nH+]c2cc(-n3cc4c(c3-c3ccc(Br)cc3)c(=O)n(C)c(=O)n4C)ccc2n1C ZINC000012463263 527114440 /nfs/dbraw/zinc/11/44/40/527114440.db2.gz OQCAGQUBYLDLFH-UHFFFAOYSA-N 1 2 478.350 3.653 50 0 JHAALO Cn1cc(OCc2ccc(Cl)cc2)c(=O)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000071286548 527281544 /nfs/dbraw/zinc/28/15/44/527281544.db2.gz JCVCKESKIWJGHZ-UHFFFAOYSA-N 1 2 451.954 3.576 50 0 JHAALO C[C@H]1CC(=O)N[NH+]=C1c1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000000715427 553768529 /nfs/dbraw/zinc/76/85/29/553768529.db2.gz HDNJOWOEENKKEZ-HNNXBMFYSA-N 1 2 459.377 3.745 50 0 JHAALO COc1ccccc1N(C[C@@H](O)Cn1c(C)[nH+]c2ccccc21)S(=O)(=O)c1ccccc1 ZINC000000895695 553832125 /nfs/dbraw/zinc/83/21/25/553832125.db2.gz KZVDFWRQJKWYMU-IBGZPJMESA-N 1 2 451.548 3.610 50 0 JHAALO O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000002971619 554414064 /nfs/dbraw/zinc/41/40/64/554414064.db2.gz ZAFOPDMBGZFINZ-UHFFFAOYSA-N 1 2 460.559 3.658 50 0 JHAALO COc1ccc(CN2C(SCc3ccccc3Cl)=[NH+][C@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000008991485 554852575 /nfs/dbraw/zinc/85/25/75/554852575.db2.gz OFHRDHVLNFOBBR-ROUUACIJSA-N 1 2 467.012 3.628 50 0 JHAALO CCCCCN(C(=O)C[N@H+](Cc1ccco1)Cc1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000009112218 554899653 /nfs/dbraw/zinc/89/96/53/554899653.db2.gz HKGHTTPWDNAHKL-UHFFFAOYSA-N 1 2 495.624 3.738 50 0 JHAALO CCCCCN(C(=O)C[N@@H+](Cc1ccco1)Cc1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000009112218 554899655 /nfs/dbraw/zinc/89/96/55/554899655.db2.gz HKGHTTPWDNAHKL-UHFFFAOYSA-N 1 2 495.624 3.738 50 0 JHAALO CCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CC[NH+](CC)CC3)cc21 ZINC000009119070 554909496 /nfs/dbraw/zinc/90/94/96/554909496.db2.gz RQLZGVVFJIBWDL-UHFFFAOYSA-N 1 2 471.598 3.834 50 0 JHAALO CCn1c(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000009126834 554921254 /nfs/dbraw/zinc/92/12/54/554921254.db2.gz BIMHXJVGPAQEBW-UHFFFAOYSA-N 1 2 498.649 3.806 50 0 JHAALO CCn1c(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000009126834 554921255 /nfs/dbraw/zinc/92/12/55/554921255.db2.gz BIMHXJVGPAQEBW-UHFFFAOYSA-N 1 2 498.649 3.806 50 0 JHAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)c(C)c1 ZINC000009153274 554942662 /nfs/dbraw/zinc/94/26/62/554942662.db2.gz WHVZXPZJZFJTIS-UHFFFAOYSA-N 1 2 496.564 3.972 50 0 JHAALO O=C(COc1ccccc1)Nc1c2ccccc2oc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009265476 555041311 /nfs/dbraw/zinc/04/13/11/555041311.db2.gz IMETWDVXEMOVLD-UHFFFAOYSA-N 1 2 456.502 3.808 50 0 JHAALO CC[C@@H](C)NC(=O)NC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009469262 555250918 /nfs/dbraw/zinc/25/09/18/555250918.db2.gz JPXNUPLPQOXDMA-HZPDHXFCSA-N 1 2 462.595 3.670 50 0 JHAALO CN(C)S(=O)(=O)c1cccc(NC(=O)Cn2c3ccccc3[nH+]c2NCc2ccccc2)c1 ZINC000009635039 555341399 /nfs/dbraw/zinc/34/13/99/555341399.db2.gz VIMKKHOPNIOQMY-UHFFFAOYSA-N 1 2 463.563 3.537 50 0 JHAALO O=S(=O)(c1cccc(C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)c1)N1CCOCC1 ZINC000013163876 555363112 /nfs/dbraw/zinc/36/31/12/555363112.db2.gz DCFKYKTYLLJASW-DEOSSOPVSA-N 1 2 454.617 3.917 50 0 JHAALO O=S(=O)(c1cccc(C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)c1)N1CCOCC1 ZINC000013163876 555363118 /nfs/dbraw/zinc/36/31/18/555363118.db2.gz DCFKYKTYLLJASW-DEOSSOPVSA-N 1 2 454.617 3.917 50 0 JHAALO Cc1ccc(-n2nc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000009682015 555410269 /nfs/dbraw/zinc/41/02/69/555410269.db2.gz DVBTYTDLPOEZCP-UHFFFAOYSA-N 1 2 478.556 3.543 50 0 JHAALO O=c1cc(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(F)cc2)nc2sccn21 ZINC000009729573 555464336 /nfs/dbraw/zinc/46/43/36/555464336.db2.gz AJSCLJJEZRZVAZ-UHFFFAOYSA-N 1 2 456.572 3.754 50 0 JHAALO Cc1cc(N2CCN(CN3C(=O)N[C@](C)(c4cccc5ccccc54)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000009781864 555502432 /nfs/dbraw/zinc/50/24/32/555502432.db2.gz YGNPOVHJHJSNMV-HHHXNRCGSA-N 1 2 472.593 3.608 50 0 JHAALO CCOC(=O)[C@@H]1CCCCN1C(=O)COc1ccc(-c2ccc(F)cc2)cc1C[NH+]1CCN(C)CC1 ZINC000019865281 555521188 /nfs/dbraw/zinc/52/11/88/555521188.db2.gz LVXFKGHIGCXUGB-VWLOTQADSA-N 1 2 497.611 3.563 50 0 JHAALO O=C1C[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000019877474 555524608 /nfs/dbraw/zinc/52/46/08/555524608.db2.gz RXLCRNOMGALXHA-LJQANCHMSA-N 1 2 451.876 3.809 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1c(=O)[nH]c(=S)n(-c3cccc(C(F)(F)F)c3)c1O)[NH2+]CC2 ZINC000020171633 555681245 /nfs/dbraw/zinc/68/12/45/555681245.db2.gz UMOCTPQBNVIOFD-SFHVURJKSA-N 1 2 479.480 3.872 50 0 JHAALO CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000014108937 555689608 /nfs/dbraw/zinc/68/96/08/555689608.db2.gz VJMJAGORUQBHDX-UZLBHIALSA-N 1 2 466.611 3.557 50 0 JHAALO C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(-c2ccccc2)cc1 ZINC000014129295 555698790 /nfs/dbraw/zinc/69/87/90/555698790.db2.gz PFGCJJXCBCVDGR-HXUWFJFHSA-N 1 2 463.603 3.781 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000020283973 555753594 /nfs/dbraw/zinc/75/35/94/555753594.db2.gz SXVNTFGBINWUGI-HSZRJFAPSA-N 1 2 468.985 3.642 50 0 JHAALO COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2ccc(OC(C)C)cc2)N(CCC[NH+]2CCOCC2)C1=O ZINC000020308342 555764183 /nfs/dbraw/zinc/76/41/83/555764183.db2.gz CZXGNLRJFUJHJP-RUZDIDTESA-N 1 2 492.572 3.856 50 0 JHAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1)c1ccc2ccccc2c1 ZINC000011666008 555795602 /nfs/dbraw/zinc/79/56/02/555795602.db2.gz BEURIEYSKBYFBD-UHFFFAOYSA-N 1 2 477.572 3.736 50 0 JHAALO C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000011718128 555805751 /nfs/dbraw/zinc/80/57/51/555805751.db2.gz GZQKQHIBXLBQIA-GFCCVEGCSA-N 1 2 462.424 3.825 50 0 JHAALO CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)Nc2nc(C[NH+]3CCC(C)CC3)cs2)cc1 ZINC000014527819 555816718 /nfs/dbraw/zinc/81/67/18/555816718.db2.gz RDHTVHRLAIDSQC-INIZCTEOSA-N 1 2 450.630 3.704 50 0 JHAALO O=C(c1ccccc1-c1[nH]cc[nH+]1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccn2)C1 ZINC000014531124 555818373 /nfs/dbraw/zinc/81/83/73/555818373.db2.gz ZECACRZOROMGML-JOCHJYFZSA-N 1 2 473.577 3.674 50 0 JHAALO Cc1[nH+]c2ccccc2n1CCC(=O)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2cccnc2)C1 ZINC000014534710 555823268 /nfs/dbraw/zinc/82/32/68/555823268.db2.gz RJAQMPVQMZGSLX-DEOSSOPVSA-N 1 2 489.620 3.719 50 0 JHAALO Cc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1 ZINC000020587889 555837560 /nfs/dbraw/zinc/83/75/60/555837560.db2.gz LQKNCIVGFHIMIX-UHFFFAOYSA-N 1 2 492.601 3.627 50 0 JHAALO COc1cccc(C[NH+]2CCN(C(=O)c3sc4ncnc(NC[C@H]5CCCO5)c4c3C)CC2)c1 ZINC000015002310 555847232 /nfs/dbraw/zinc/84/72/32/555847232.db2.gz BQJZJPKKYYERLX-HXUWFJFHSA-N 1 2 481.622 3.557 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)cc1 ZINC000022186903 555882884 /nfs/dbraw/zinc/88/28/84/555882884.db2.gz ACMOJHRORUDDBD-UHFFFAOYSA-N 1 2 473.573 3.561 50 0 JHAALO Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000015345290 555899641 /nfs/dbraw/zinc/89/96/41/555899641.db2.gz NCNSGVHFDOGAEM-UHFFFAOYSA-N 1 2 467.566 3.893 50 0 JHAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1sc2cccc(F)c2c1C ZINC000015638172 555921254 /nfs/dbraw/zinc/92/12/54/555921254.db2.gz MGKJKKOPMKAJGN-UHFFFAOYSA-N 1 2 477.583 3.546 50 0 JHAALO COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022851285 555957305 /nfs/dbraw/zinc/95/73/05/555957305.db2.gz CGWLVJBPECQQKB-XMMPIXPASA-N 1 2 459.546 3.717 50 0 JHAALO CC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CC[NH+](Cc3nc4ccccc4s3)CC1)C2=O ZINC000022926677 555977908 /nfs/dbraw/zinc/97/79/08/555977908.db2.gz YNAKNQZATCTGFX-UHFFFAOYSA-N 1 2 469.655 3.898 50 0 JHAALO C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)[NH+]1CCN(Cc2cccc(C(F)(F)F)c2)CC1 ZINC000022927134 555978274 /nfs/dbraw/zinc/97/82/74/555978274.db2.gz DATJBACZDAEXPZ-IBGZPJMESA-N 1 2 476.543 3.687 50 0 JHAALO C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000022927134 555978277 /nfs/dbraw/zinc/97/82/77/555978277.db2.gz DATJBACZDAEXPZ-IBGZPJMESA-N 1 2 476.543 3.687 50 0 JHAALO CCc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)nc21 ZINC000022997370 555997025 /nfs/dbraw/zinc/99/70/25/555997025.db2.gz WARHFCZXEHERSZ-NRFANRHFSA-N 1 2 467.591 3.754 50 0 JHAALO O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1C[NH+]1CCN(c2ccccc2)CC1 ZINC000012550448 556031455 /nfs/dbraw/zinc/03/14/55/556031455.db2.gz CKQABWNVJPJWSC-UHFFFAOYSA-N 1 2 454.574 3.542 50 0 JHAALO C[C@@H](c1ccon1)N(C)C(=O)COc1ccc(-c2ccc(F)cc2)cc1C[NH+]1CCN(C)CC1 ZINC000023339325 556047694 /nfs/dbraw/zinc/04/76/94/556047694.db2.gz DNSDTCKODXIZLV-IBGZPJMESA-N 1 2 466.557 3.827 50 0 JHAALO C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(F)cc2)c1 ZINC000012560134 556051794 /nfs/dbraw/zinc/05/17/94/556051794.db2.gz NWGYVSJYQAYEQX-VGSWGCGISA-N 1 2 470.570 3.642 50 0 JHAALO COc1ccc(CNC(=O)[C@@H](C)Sc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1 ZINC000023483111 556075077 /nfs/dbraw/zinc/07/50/77/556075077.db2.gz CKIROOZCHBHPOL-HZPDHXFCSA-N 1 2 457.575 3.835 50 0 JHAALO CCS(=O)(=O)c1ccc(O)c(NC(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1 ZINC000012580738 556078829 /nfs/dbraw/zinc/07/88/29/556078829.db2.gz WJEUYJICHICOLO-UHFFFAOYSA-N 1 2 451.976 3.625 50 0 JHAALO C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCCc4cn5ccccc5[nH+]4)c23)C1 ZINC000023617963 556080291 /nfs/dbraw/zinc/08/02/91/556080291.db2.gz VLQVCZKKGRGBGG-KRWDZBQOSA-N 1 2 462.623 3.951 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CC[NH+](CCOc4ccccc4)CC3)cc2)cc1 ZINC000023641808 556081428 /nfs/dbraw/zinc/08/14/28/556081428.db2.gz OGGQPNBWXZEHQR-UHFFFAOYSA-N 1 2 493.629 3.657 50 0 JHAALO Cc1ccc(-c2nc(CSc3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cn3)cs2)cc1 ZINC000012593436 556088895 /nfs/dbraw/zinc/08/88/95/556088895.db2.gz NMCVNVDDSUHGFN-UHFFFAOYSA-N 1 2 460.650 3.742 50 0 JHAALO O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000012628585 556093416 /nfs/dbraw/zinc/09/34/16/556093416.db2.gz LASXRAIQKXYAPO-QFIPXVFZSA-N 1 2 464.566 3.934 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3cccc(OCc4c(C)noc4C)c3)CC2)cc1 ZINC000023881552 556097872 /nfs/dbraw/zinc/09/78/72/556097872.db2.gz YVDGHDDWZOTHSH-UHFFFAOYSA-N 1 2 465.550 3.716 50 0 JHAALO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000015997181 556103581 /nfs/dbraw/zinc/10/35/81/556103581.db2.gz XDTVKLGGNGEFCO-LIONHTAISA-N 1 2 470.525 3.942 50 0 JHAALO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000015997181 556103582 /nfs/dbraw/zinc/10/35/82/556103582.db2.gz XDTVKLGGNGEFCO-LIONHTAISA-N 1 2 470.525 3.942 50 0 JHAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1 ZINC000023957086 556106196 /nfs/dbraw/zinc/10/61/96/556106196.db2.gz XEIKKWLUMFMYNA-VWLOTQADSA-N 1 2 479.602 3.599 50 0 JHAALO O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000023956971 556106217 /nfs/dbraw/zinc/10/62/17/556106217.db2.gz NZZQZXFGURACNO-UHFFFAOYSA-N 1 2 468.579 3.670 50 0 JHAALO O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023982344 556109725 /nfs/dbraw/zinc/10/97/25/556109725.db2.gz DXGPTHQLASXTRG-UHFFFAOYSA-N 1 2 459.575 3.964 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)cc1 ZINC000023982731 556110471 /nfs/dbraw/zinc/11/04/71/556110471.db2.gz NTKGMKUNFXYGJM-UHFFFAOYSA-N 1 2 453.546 3.901 50 0 JHAALO O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023983445 556111346 /nfs/dbraw/zinc/11/13/46/556111346.db2.gz YADKUEPOZFLZRP-UHFFFAOYSA-N 1 2 467.529 3.621 50 0 JHAALO CCOC(=O)C1=C(CSc2[nH+]cnc3c2cnn3-c2ccccc2)NC(=O)N[C@H]1c1cccs1 ZINC000023989418 556113138 /nfs/dbraw/zinc/11/31/38/556113138.db2.gz PAMSWXIVPAECRL-IBGZPJMESA-N 1 2 492.586 3.840 50 0 JHAALO Cc1cccc(-n2ccnc2SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)c1C ZINC000024013546 556116327 /nfs/dbraw/zinc/11/63/27/556116327.db2.gz YGZHSOYZNGQTAH-UHFFFAOYSA-N 1 2 450.608 3.730 50 0 JHAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1 ZINC000024096743 556121358 /nfs/dbraw/zinc/12/13/58/556121358.db2.gz WXLCTDVIIVNLHL-UHFFFAOYSA-N 1 2 479.602 3.762 50 0 JHAALO Cc1cccc(Nc2nnc(SCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)s2)c1 ZINC000025062133 556177745 /nfs/dbraw/zinc/17/77/45/556177745.db2.gz GXKPTTOKHOCATQ-UHFFFAOYSA-N 1 2 483.619 3.755 50 0 JHAALO C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCc4ccc(-n5cc[nH+]c5)nc4)c23)C1 ZINC000025062210 556177800 /nfs/dbraw/zinc/17/78/00/556177800.db2.gz CKUVNVNRMABPKH-QGZVFWFLSA-N 1 2 475.622 3.841 50 0 JHAALO O=C(c1ccco1)N1CC[NH+](C[C@H](O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000025139965 556180697 /nfs/dbraw/zinc/18/06/97/556180697.db2.gz KZEUYWKETFECQI-HNNXBMFYSA-N 1 2 466.378 3.515 50 0 JHAALO COc1cn(CC(=O)Nc2cccc(Cl)c2)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000016974626 556193315 /nfs/dbraw/zinc/19/33/15/556193315.db2.gz WDAHVYXQFSZDMQ-UHFFFAOYSA-N 1 2 484.959 3.610 50 0 JHAALO Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCOCC4)cc(C)[nH+]3)cc2)c(C)c1 ZINC000017025998 556205121 /nfs/dbraw/zinc/20/51/21/556205121.db2.gz XWAYHWMHZMAUAP-UHFFFAOYSA-N 1 2 453.568 3.783 50 0 JHAALO Cc1csc2nc(CSc3nnc(C[NH+]4CCCC4)n3Cc3ccccc3)cc(=O)n12 ZINC000025194071 556205115 /nfs/dbraw/zinc/20/51/15/556205115.db2.gz UQHFNXHQDVQPGT-UHFFFAOYSA-N 1 2 452.609 3.592 50 0 JHAALO COC(=O)c1ccc(C[N@H+](C)CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccco2)cc1 ZINC000013016451 556208243 /nfs/dbraw/zinc/20/82/43/556208243.db2.gz ZYTSUOJJRKYSHD-QHCPKHFHSA-N 1 2 461.518 3.885 50 0 JHAALO COC(=O)c1ccc(C[N@@H+](C)CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccco2)cc1 ZINC000013016451 556208246 /nfs/dbraw/zinc/20/82/46/556208246.db2.gz ZYTSUOJJRKYSHD-QHCPKHFHSA-N 1 2 461.518 3.885 50 0 JHAALO CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(-n4cc[nH+]c4)nc3)cc2Cl)c1 ZINC000025579826 556224928 /nfs/dbraw/zinc/22/49/28/556224928.db2.gz XJKXVUOXXWJVMI-UHFFFAOYSA-N 1 2 495.948 3.829 50 0 JHAALO Cn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)c1 ZINC000017149102 556227119 /nfs/dbraw/zinc/22/71/19/556227119.db2.gz ATFAVRCJRKGIBO-UHFFFAOYSA-N 1 2 495.505 3.653 50 0 JHAALO O=C(Nc1ccc(F)c(F)c1F)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000025686503 556229865 /nfs/dbraw/zinc/22/98/65/556229865.db2.gz NHZJMWMRIZBKLV-UHFFFAOYSA-N 1 2 489.519 3.863 50 0 JHAALO O=S(=O)(NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)c1ccc(Br)cc1 ZINC000017190426 556236655 /nfs/dbraw/zinc/23/66/55/556236655.db2.gz CAXQOLVADYXGQD-OAQYLSRUSA-N 1 2 490.423 3.884 50 0 JHAALO CCOc1ccc(C(=O)N[C@@H](C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)C(C)C)cc1 ZINC000013040774 556244840 /nfs/dbraw/zinc/24/48/40/556244840.db2.gz GUTHTGZDNRXUHV-HSZRJFAPSA-N 1 2 458.002 3.838 50 0 JHAALO O=C(NCc1cc[nH+]c(N2CCCC2)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000026303646 556252196 /nfs/dbraw/zinc/25/21/96/556252196.db2.gz XDXQUDWTNDFNCP-UHFFFAOYSA-N 1 2 468.911 3.781 50 0 JHAALO O=C(CSc1[nH+]cc2ccccn21)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000026371695 556252728 /nfs/dbraw/zinc/25/27/28/556252728.db2.gz UOCSVTAHBBSNRG-UHFFFAOYSA-N 1 2 455.893 3.842 50 0 JHAALO CCOc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCOCC4)cc(C)[nH+]3)cc2)cc1 ZINC000017308121 556256046 /nfs/dbraw/zinc/25/60/46/556256046.db2.gz KZYYVKMLNSGBIM-UHFFFAOYSA-N 1 2 469.567 3.565 50 0 JHAALO Cc1cc(N2CCN(C(=O)[C@H]3CCCN(C(=O)Nc4ccccc4)C3)CC2)nc(C(C)C)[nH+]1 ZINC000027017189 556269096 /nfs/dbraw/zinc/26/90/96/556269096.db2.gz COBHGBHMQFOJLU-FQEVSTJZSA-N 1 2 450.587 3.501 50 0 JHAALO COc1cccc([C@H](CNC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN32)[NH+]2CCCC2)c1 ZINC000017909184 556270611 /nfs/dbraw/zinc/27/06/11/556270611.db2.gz DZSAJQOPQZIERA-QHCPKHFHSA-N 1 2 496.633 3.743 50 0 JHAALO O=C(CSc1nnc(Nc2cccc(F)c2)s1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000013120750 556334031 /nfs/dbraw/zinc/33/40/31/556334031.db2.gz DJTWOFBXRMKCFY-UHFFFAOYSA-N 1 2 459.572 3.984 50 0 JHAALO C[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)NC(=O)Nc1ccccc1 ZINC000029145142 556348129 /nfs/dbraw/zinc/34/81/29/556348129.db2.gz OBKZUCCGFALJPW-LSDHHAIUSA-N 1 2 456.547 3.858 50 0 JHAALO O=C(c1ccc2c(c1)OCO2)N1CCC2(C[C@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000019812979 556382633 /nfs/dbraw/zinc/38/26/33/556382633.db2.gz SDABAEFYQLUDAF-BSBODGDASA-N 1 2 487.600 3.515 50 0 JHAALO COc1c2c(c(NC(=O)c3ccc(-c4nn(C)c(=O)c5ccccc54)cc3)c3c1C[N@H+](C)CC3)OCO2 ZINC000032124265 556426960 /nfs/dbraw/zinc/42/69/60/556426960.db2.gz PKXZSQWRHICMRG-UHFFFAOYSA-N 1 2 498.539 3.578 50 0 biogenic JHAALO COc1c2c(c(NC(=O)c3ccc(-c4nn(C)c(=O)c5ccccc54)cc3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032124265 556426963 /nfs/dbraw/zinc/42/69/63/556426963.db2.gz PKXZSQWRHICMRG-UHFFFAOYSA-N 1 2 498.539 3.578 50 0 biogenic JHAALO O=C(NCC[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cc(-c2ccc(Cl)cc2)on1 ZINC000032809973 556500119 /nfs/dbraw/zinc/50/01/19/556500119.db2.gz SUPFBQWYJJIIIP-UHFFFAOYSA-N 1 2 479.890 3.961 50 0 JHAALO Cc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCN(c3ccc(C(N)=O)cn3)CC2)cc1Cl ZINC000032916296 556540295 /nfs/dbraw/zinc/54/02/95/556540295.db2.gz USIJBIXWGSYQFI-HSZRJFAPSA-N 1 2 463.969 3.644 50 0 JHAALO C=C1C(NCCC[NH+]2CCN(c3cc(C)ccc3C)CC2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000008587683 562941243 /nfs/dbraw/zinc/94/12/43/562941243.db2.gz ZUIKDQSHDLFXBG-UHFFFAOYSA-N 1 2 482.650 3.587 50 0 JHAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000059785028 563209187 /nfs/dbraw/zinc/20/91/87/563209187.db2.gz XLMSKOQEWNCEEK-NSOVKSMOSA-N 1 2 498.602 3.601 50 0 JHAALO COc1cc(C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccccc3F)CC2)cc(OC)c1OC ZINC000056945725 569592915 /nfs/dbraw/zinc/59/29/15/569592915.db2.gz VJLBLFIKWJKCKE-OAQYLSRUSA-N 1 2 483.540 3.738 50 0 JHAALO COc1ccc(NC(=O)[C@H]2C[C@@H]3CCC[N@@H+]3[C@]23C(=O)Nc2ccc(Br)cc23)cc1 ZINC000057105870 569594439 /nfs/dbraw/zinc/59/44/39/569594439.db2.gz LOJFNGAHUHAPHT-REDKUUPNSA-N 1 2 456.340 3.728 50 0 JHAALO COc1ccc(NC(=O)[C@H]2C[C@@H]3CCC[N@H+]3[C@]23C(=O)Nc2ccc(Br)cc23)cc1 ZINC000057105870 569594440 /nfs/dbraw/zinc/59/44/40/569594440.db2.gz LOJFNGAHUHAPHT-REDKUUPNSA-N 1 2 456.340 3.728 50 0 JHAALO COc1ccc([C@H](CNC(=O)C[NH+]2CCN(c3ccccc3O)CC2)c2c[nH]c3ccccc32)cc1 ZINC000057270687 569595167 /nfs/dbraw/zinc/59/51/67/569595167.db2.gz KYFBEBFWBCHKIL-DEOSSOPVSA-N 1 2 484.600 3.952 50 0 JHAALO C=C(c1ccccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)n1cc[nH+]c1 ZINC000008725336 569600057 /nfs/dbraw/zinc/60/00/57/569600057.db2.gz KBMPFHIDNIYCDE-UHFFFAOYSA-N 1 2 480.590 3.903 50 0 JHAALO COc1c(C)c[nH+]c(CN(C)C(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)c1C ZINC000062577270 569611567 /nfs/dbraw/zinc/61/15/67/569611567.db2.gz CZQACBMLBCBPKV-UHFFFAOYSA-N 1 2 474.355 3.504 50 0 JHAALO Cc1ccc(Cl)cc1N1CC[NH+]([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000062656784 569614128 /nfs/dbraw/zinc/61/41/28/569614128.db2.gz QSZLHNJXLNQDDW-LJQANCHMSA-N 1 2 491.057 3.582 50 0 JHAALO Cc1ccc(CNC(=O)[C@@H]2C[C@@H](n3cnnn3)C[N@@H+]2Cc2cccc(OCc3ccccc3)c2)cc1 ZINC000064053235 569616179 /nfs/dbraw/zinc/61/61/79/569616179.db2.gz REFAJVKWMUOLJA-VPUSJEBWSA-N 1 2 482.588 3.693 50 0 JHAALO Cc1ccc(CNC(=O)[C@@H]2C[C@@H](n3cnnn3)C[N@H+]2Cc2cccc(OCc3ccccc3)c2)cc1 ZINC000064053235 569616180 /nfs/dbraw/zinc/61/61/80/569616180.db2.gz REFAJVKWMUOLJA-VPUSJEBWSA-N 1 2 482.588 3.693 50 0 JHAALO O=C(NCc1ccccc1)c1coc(CN2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)n1 ZINC000034677983 569642295 /nfs/dbraw/zinc/64/22/95/569642295.db2.gz ILUIOULOBYIRDS-UHFFFAOYSA-N 1 2 458.484 3.941 50 0 JHAALO O=S(=O)(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)nc1)c1ccc(F)cc1 ZINC000034682147 569643816 /nfs/dbraw/zinc/64/38/16/569643816.db2.gz HQGSHJLMTRKIGE-UHFFFAOYSA-N 1 2 460.962 3.997 50 0 JHAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccco2)CC1 ZINC000034788570 569660264 /nfs/dbraw/zinc/66/02/64/569660264.db2.gz HPMSZCSGCOENJY-XMMPIXPASA-N 1 2 467.566 3.802 50 0 JHAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccco2)CC1 ZINC000034788570 569660265 /nfs/dbraw/zinc/66/02/65/569660265.db2.gz HPMSZCSGCOENJY-XMMPIXPASA-N 1 2 467.566 3.802 50 0 JHAALO O=C(C1CCN(c2nccnc2Sc2ccccc2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000065102640 569664433 /nfs/dbraw/zinc/66/44/33/569664433.db2.gz CLVKPQDUCMACPB-UHFFFAOYSA-N 1 2 460.607 3.588 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2ccc(Sc3ccc(Cl)c(C(F)(F)F)c3)nc2)CC1 ZINC000034863338 569667913 /nfs/dbraw/zinc/66/79/13/569667913.db2.gz HKEKJNQVQUAJIS-UHFFFAOYSA-N 1 2 451.923 3.841 50 0 JHAALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(c4ccccc4F)CC3)CC2)nc[nH+]1 ZINC000065274176 569669899 /nfs/dbraw/zinc/66/98/99/569669899.db2.gz MXDDEFYQXPFDAN-UHFFFAOYSA-N 1 2 454.594 3.783 50 0 JHAALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(c4ccccc4F)CC3)CC2)[nH+]cn1 ZINC000065274176 569669901 /nfs/dbraw/zinc/66/99/01/569669901.db2.gz MXDDEFYQXPFDAN-UHFFFAOYSA-N 1 2 454.594 3.783 50 0 JHAALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(c4ccc(C)cc4)CC3)CC2)nc[nH+]1 ZINC000065274177 569669942 /nfs/dbraw/zinc/66/99/42/569669942.db2.gz YQYGVDSFYRUORO-UHFFFAOYSA-N 1 2 450.631 3.952 50 0 JHAALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(c4ccc(C)cc4)CC3)CC2)[nH+]cn1 ZINC000065274177 569669944 /nfs/dbraw/zinc/66/99/44/569669944.db2.gz YQYGVDSFYRUORO-UHFFFAOYSA-N 1 2 450.631 3.952 50 0 JHAALO C[C@H](C(=O)NC1CC1)[NH+]1CCN(C(=O)c2cn(Cc3ccccc3Cl)nc2-c2ccccc2)CC1 ZINC000035278795 569679432 /nfs/dbraw/zinc/67/94/32/569679432.db2.gz JCKOPFYJVBWMES-LJQANCHMSA-N 1 2 492.023 3.677 50 0 JHAALO CCN(CC)C(=O)C[NH+]1CCN(C(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc32)CC1 ZINC000035349154 569681530 /nfs/dbraw/zinc/68/15/30/569681530.db2.gz UXCAYFPLKIGOGJ-UHFFFAOYSA-N 1 2 490.604 3.545 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)Nc3cc(C)ccc3OC)[nH]c(=O)c2C1 ZINC000067291399 569685494 /nfs/dbraw/zinc/68/54/94/569685494.db2.gz OFKOIFHBVALPNS-UHFFFAOYSA-N 1 2 480.590 3.797 50 0 JHAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)Nc3cc(C)ccc3OC)[nH]c(=O)c2C1 ZINC000067291399 569685496 /nfs/dbraw/zinc/68/54/96/569685496.db2.gz OFKOIFHBVALPNS-UHFFFAOYSA-N 1 2 480.590 3.797 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)NCCC3=CCCCC3)[nH]c(=O)c2C1 ZINC000067291275 569685545 /nfs/dbraw/zinc/68/55/45/569685545.db2.gz JTHRGWMJYBLYKM-UHFFFAOYSA-N 1 2 468.623 3.848 50 0 JHAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)NCCC3=CCCCC3)[nH]c(=O)c2C1 ZINC000067291275 569685547 /nfs/dbraw/zinc/68/55/47/569685547.db2.gz JTHRGWMJYBLYKM-UHFFFAOYSA-N 1 2 468.623 3.848 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)N[C@H](C)CCc3ccccc3)[nH]c(=O)c2C1 ZINC000067291357 569685684 /nfs/dbraw/zinc/68/56/84/569685684.db2.gz YPSLEBTUDSDLJU-LJQANCHMSA-N 1 2 492.645 3.979 50 0 JHAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)N[C@H](C)CCc3ccccc3)[nH]c(=O)c2C1 ZINC000067291357 569685685 /nfs/dbraw/zinc/68/56/85/569685685.db2.gz YPSLEBTUDSDLJU-LJQANCHMSA-N 1 2 492.645 3.979 50 0 JHAALO O=C(C[NH+]1CCC2(CC1)N=C(c1cccc(Cl)c1)C(=O)N2)Nc1cccc(C(F)(F)F)c1 ZINC000035430658 569695113 /nfs/dbraw/zinc/69/51/13/569695113.db2.gz SFXDUFVNXIVPBT-UHFFFAOYSA-N 1 2 464.875 3.709 50 0 JHAALO COC(=O)c1c(-c2ccc(Cl)cc2)noc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000035509969 569698104 /nfs/dbraw/zinc/69/81/04/569698104.db2.gz SUYOGWUHMQJDDZ-UHFFFAOYSA-N 1 2 455.898 3.833 50 0 JHAALO Cc1cccn2cc(-c3cccc(NC(=O)c4c[nH]c(=O)n(Cc5ccccc5F)c4=O)c3)[nH+]c12 ZINC000077099868 569704789 /nfs/dbraw/zinc/70/47/89/569704789.db2.gz FIDIWFZZWUWYOE-UHFFFAOYSA-N 1 2 469.476 3.599 50 0 JHAALO COc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4ccc(F)cc4)c3=O)=C([n+]3cccc(C)c3)C2=O)cc1 ZINC000035712749 569708021 /nfs/dbraw/zinc/70/80/21/569708021.db2.gz BZJONFVJUXILKN-UHFFFAOYSA-O 1 2 485.495 3.572 50 0 JHAALO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H]3CCC[N@@H+]3[C@]23C(=O)Nc2ccc(Br)cc23)c1 ZINC000035828131 569712767 /nfs/dbraw/zinc/71/27/67/569712767.db2.gz ILCRAYLKFKNHIM-UYFSRDTQSA-N 1 2 486.366 3.737 50 0 JHAALO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H]3CCC[N@H+]3[C@]23C(=O)Nc2ccc(Br)cc23)c1 ZINC000035828131 569712768 /nfs/dbraw/zinc/71/27/68/569712768.db2.gz ILCRAYLKFKNHIM-UYFSRDTQSA-N 1 2 486.366 3.737 50 0 JHAALO O=C(C1CCC1)N(CC[NH+]1CCOCC1)Cc1nccn1Cc1ccc(Cl)cc1Cl ZINC000095536082 569725605 /nfs/dbraw/zinc/72/56/05/569725605.db2.gz ZWEVKTCDQXKNPT-UHFFFAOYSA-N 1 2 451.398 3.699 50 0 JHAALO O=C(C1CCC1)N(CCN1CCOCC1)Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl ZINC000095536082 569725606 /nfs/dbraw/zinc/72/56/06/569725606.db2.gz ZWEVKTCDQXKNPT-UHFFFAOYSA-N 1 2 451.398 3.699 50 0 JHAALO O=C(c1ccc(F)cc1)N(CCN1CCOCC1)Cc1[nH+]ccn1Cc1cccc(Cl)c1 ZINC000035973204 569739866 /nfs/dbraw/zinc/73/98/66/569739866.db2.gz BYSMKCZDBZIUGX-UHFFFAOYSA-N 1 2 456.949 3.699 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(CC)C(=O)N[C@@H]1c1ccc(C(C)C)cc1 ZINC000035991243 569744282 /nfs/dbraw/zinc/74/42/82/569744282.db2.gz JFDLWEXQPFMJCB-XMMPIXPASA-N 1 2 485.625 3.989 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C3CCC3)CC2)N(CC)C(=O)N[C@H]1c1cc(C)ccc1C ZINC000036017227 569749326 /nfs/dbraw/zinc/74/93/26/569749326.db2.gz YSIKQKBTORFZJE-VWLOTQADSA-N 1 2 496.652 3.541 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C3CCC3)CC2)N(CC)C(=O)N[C@H]1c1cc(C)ccc1C ZINC000036017227 569749328 /nfs/dbraw/zinc/74/93/28/569749328.db2.gz YSIKQKBTORFZJE-VWLOTQADSA-N 1 2 496.652 3.541 50 0 JHAALO CCOC(=O)C1CCN(C(=O)c2cccc(CSc3nc(N4CCOCC4)c(C)c(C)[nH+]3)c2)CC1 ZINC000036029222 569751066 /nfs/dbraw/zinc/75/10/66/569751066.db2.gz VQTZYAGTZGCYPD-UHFFFAOYSA-N 1 2 498.649 3.638 50 0 JHAALO CCCN(C)c1cc(C)[nH+]c(SCc2ccc(C(=O)N3CCC(C(=O)OCC)CC3)o2)n1 ZINC000036038919 569752490 /nfs/dbraw/zinc/75/24/90/569752490.db2.gz RXSHEAKNQZTOCB-UHFFFAOYSA-N 1 2 460.600 3.932 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccccc2F)CC1 ZINC000036341498 569764566 /nfs/dbraw/zinc/76/45/66/569764566.db2.gz LOXAYGPDASSICU-XMMPIXPASA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)cc3OC)C[C@H]2c2ccccc2)CC1 ZINC000036341645 569764691 /nfs/dbraw/zinc/76/46/91/569764691.db2.gz JPMOURJOSRQCHA-DEOSSOPVSA-N 1 2 479.577 3.657 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc3c(c2)OCO3)CC1 ZINC000036341776 569764830 /nfs/dbraw/zinc/76/48/30/569764830.db2.gz NADYOKPMFHJLMC-JOCHJYFZSA-N 1 2 481.524 3.507 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccc(C)c3)C[C@@H]2c2ccccc2OC)CC1 ZINC000036345320 569767783 /nfs/dbraw/zinc/76/77/83/569767783.db2.gz DTPFLQARYASZLK-XMMPIXPASA-N 1 2 463.578 3.956 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N(CCc3cccs3)Cc3cccs3)c2)CC1 ZINC000036386196 569774185 /nfs/dbraw/zinc/77/41/85/569774185.db2.gz WBTPIRDKIAWGEM-UHFFFAOYSA-N 1 2 489.688 3.631 50 0 JHAALO COc1cccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)c2[nH+]ccn2C)c1 ZINC000036400869 569775436 /nfs/dbraw/zinc/77/54/36/569775436.db2.gz JRSWIBKBMVQWLB-JXQFQVJHSA-N 1 2 496.633 3.615 50 0 JHAALO Cc1sc(NS(=O)(=O)c2ccc(Cl)cc2)nc1C(=O)NC[C@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000036584274 569776970 /nfs/dbraw/zinc/77/69/70/569776970.db2.gz HZXSYXJULHJHAR-CRAIPNDOSA-N 1 2 483.059 3.900 50 0 JHAALO Cc1sc(NS(=O)(=O)c2ccc(Cl)cc2)nc1C(=O)NC[C@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000036584274 569776971 /nfs/dbraw/zinc/77/69/71/569776971.db2.gz HZXSYXJULHJHAR-CRAIPNDOSA-N 1 2 483.059 3.900 50 0 JHAALO CC(C)(C)NC(=O)N1CC[NH+](CCN2C(=O)CS[C@@H]2c2ccc(Cl)c(Cl)c2)CC1 ZINC000037436454 569790180 /nfs/dbraw/zinc/79/01/80/569790180.db2.gz GVICALCPCKUXLG-GOSISDBHSA-N 1 2 459.443 3.693 50 0 JHAALO Cc1ccc(Cn2c(C(=O)NCC[NH+]3CCOCC3)cc3sc(Br)cc32)cc1 ZINC000037541747 569793760 /nfs/dbraw/zinc/79/37/60/569793760.db2.gz RNNPVPQVGFAJOI-UHFFFAOYSA-N 1 2 462.413 3.884 50 0 JHAALO Cc1ccc(C(NCCc2c[nH]c[nH+]2)=C2C(=O)NC(=O)N(c3ccccc3C(F)(F)F)C2=O)cc1 ZINC000101382306 569795491 /nfs/dbraw/zinc/79/54/91/569795491.db2.gz TWXTZOBNLKKLGE-FMQUCBEESA-N 1 2 483.450 3.563 50 0 JHAALO O=C(NCc1ccccc1)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1 ZINC000038638413 569805525 /nfs/dbraw/zinc/80/55/25/569805525.db2.gz BPRITBSWCFUUJZ-DEOSSOPVSA-N 1 2 476.552 3.917 50 0 JHAALO Cc1sc2nc(CS[C@H](C)C(=O)NCc3ccc(F)c(Cn4cc[nH+]c4)c3)[nH]c(=O)c2c1C ZINC000040139022 569817640 /nfs/dbraw/zinc/81/76/40/569817640.db2.gz UXVHGBGXLQKOPG-OAHLLOKOSA-N 1 2 485.610 3.923 50 0 JHAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC[N@@H+]1CCN(c3cccc(C)c3)[C@H](C)C1)c2=O ZINC000104596641 569846011 /nfs/dbraw/zinc/84/60/11/569846011.db2.gz IAUBXSVMQLNOBF-GOSISDBHSA-N 1 2 466.607 3.755 50 0 JHAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC[N@H+]1CCN(c3cccc(C)c3)[C@H](C)C1)c2=O ZINC000104596641 569846012 /nfs/dbraw/zinc/84/60/12/569846012.db2.gz IAUBXSVMQLNOBF-GOSISDBHSA-N 1 2 466.607 3.755 50 0 JHAALO CC[C@@H](C)/[NH+]=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O ZINC000049586713 569849117 /nfs/dbraw/zinc/84/91/17/569849117.db2.gz QNYUQNVSWRKKLS-VLNWVLBRSA-N 1 2 459.627 3.569 50 0 biogenic JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318496 569851656 /nfs/dbraw/zinc/85/16/56/569851656.db2.gz DAMBAQUMKMOLNH-RUZDIDTESA-N 1 2 462.594 3.605 50 0 JHAALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)CC(C)C)[C@H](C)C2)cc1 ZINC000105060576 569852620 /nfs/dbraw/zinc/85/26/20/569852620.db2.gz AWRKSFJAPSTMIC-NIYFSFCBSA-N 1 2 469.651 3.810 50 0 JHAALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)CC(C)C)[C@H](C)C2)cc1 ZINC000105060576 569852621 /nfs/dbraw/zinc/85/26/21/569852621.db2.gz AWRKSFJAPSTMIC-NIYFSFCBSA-N 1 2 469.651 3.810 50 0 JHAALO COc1ccccc1[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000239432746 570052062 /nfs/dbraw/zinc/05/20/62/570052062.db2.gz WHCFINJWYBPYFD-WXVAWEFUSA-N 1 2 472.541 3.992 50 0 JHAALO COc1ccccc1[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000239432746 570052063 /nfs/dbraw/zinc/05/20/63/570052063.db2.gz WHCFINJWYBPYFD-WXVAWEFUSA-N 1 2 472.541 3.992 50 0 JHAALO CC(=O)Nc1ccc(S(=O)(=O)N(C)[C@H]2CC[N@@H+]3CCc4c5ccccc5[nH]c4[C@H]3C2)cc1 ZINC000252622649 570087514 /nfs/dbraw/zinc/08/75/14/570087514.db2.gz NZQOTVMYGCCMHC-FDDCHVKYSA-N 1 2 452.580 3.509 50 0 JHAALO CC(=O)Nc1ccc(S(=O)(=O)N(C)[C@H]2CC[N@H+]3CCc4c5ccccc5[nH]c4[C@H]3C2)cc1 ZINC000252622649 570087516 /nfs/dbraw/zinc/08/75/16/570087516.db2.gz NZQOTVMYGCCMHC-FDDCHVKYSA-N 1 2 452.580 3.509 50 0 JHAALO O=C([O-])CC[C@H]1C[N@H+](Cc2ccncc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299763636 570174935 /nfs/dbraw/zinc/17/49/35/570174935.db2.gz PUYSQUXGXPTKMD-NZQKXSOJSA-N 1 2 476.543 3.978 50 0 JHAALO O=C([O-])CC[C@H]1C[N@@H+](Cc2ccncc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299763636 570174936 /nfs/dbraw/zinc/17/49/36/570174936.db2.gz PUYSQUXGXPTKMD-NZQKXSOJSA-N 1 2 476.543 3.978 50 0 JHAALO Cc1cccc(OCC(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c1 ZINC000003650172 194349520 /nfs/dbraw/zinc/34/95/20/194349520.db2.gz QHCNURFECSSDDO-UHFFFAOYSA-N 1 2 468.561 3.986 50 0 JHAALO COc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009866786 195004243 /nfs/dbraw/zinc/00/42/43/195004243.db2.gz AJYYJPUOOUSSNP-QGZVFWFLSA-N 1 2 477.594 3.678 50 0 JHAALO CCCCCn1c(CCC(=O)Nc2ccc(-n3cc[nH+]c3)cc2)nc2c1c(=O)[nH]c(=O)n2CCCC ZINC000012602207 195047385 /nfs/dbraw/zinc/04/73/85/195047385.db2.gz XJJBFWJWZUKSEF-UHFFFAOYSA-N 1 2 491.596 3.634 50 0 JHAALO CC(C)CCn1c(C[N@@H+]2CCC[C@H]2c2cccn2C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000012730210 195098434 /nfs/dbraw/zinc/09/84/34/195098434.db2.gz BSKIVYOSPCPAES-QFIPXVFZSA-N 1 2 474.609 3.656 50 0 JHAALO CC(C)CCn1c(C[N@H+]2CCC[C@H]2c2cccn2C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000012730210 195098437 /nfs/dbraw/zinc/09/84/37/195098437.db2.gz BSKIVYOSPCPAES-QFIPXVFZSA-N 1 2 474.609 3.656 50 0 JHAALO CCOc1cc(/C=C/C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc(Cl)c1OC ZINC000012808025 195142866 /nfs/dbraw/zinc/14/28/66/195142866.db2.gz KBCPVFYFCFOIAN-FNORWQNLSA-N 1 2 458.942 3.834 50 0 JHAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 ZINC000012903615 195178484 /nfs/dbraw/zinc/17/84/84/195178484.db2.gz AAVDPUMMKDOPGV-AREMUKBSSA-N 1 2 493.629 3.623 50 0 JHAALO CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2csc(-c4cccs4)n2)CCO3)CC1 ZINC000020915210 195246388 /nfs/dbraw/zinc/24/63/88/195246388.db2.gz IARDUFFUUQYJGP-UHFFFAOYSA-N 1 2 482.631 3.571 50 0 JHAALO O=C(Cn1cnc2sccc2c1=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000020917505 195246782 /nfs/dbraw/zinc/24/67/82/195246782.db2.gz QIBJMUQWJVZGKZ-UHFFFAOYSA-N 1 2 480.540 3.670 50 0 JHAALO COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000020919788 195247386 /nfs/dbraw/zinc/24/73/86/195247386.db2.gz BGCXQUOXSSUZEZ-UHFFFAOYSA-N 1 2 488.997 3.639 50 0 JHAALO COc1ccc(C[C@]2(CCC(=O)N3CC[NH+](Cc4cccc(Cl)c4)CC3)CCC(=O)N2)c(F)c1 ZINC000020920653 195247733 /nfs/dbraw/zinc/24/77/33/195247733.db2.gz DDHGKSOFXKMNHT-AREMUKBSSA-N 1 2 488.003 3.804 50 0 JHAALO CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1 ZINC000020994306 195263112 /nfs/dbraw/zinc/26/31/12/195263112.db2.gz KMOMELIURJXCPJ-NTEUORMPSA-N 1 2 498.627 3.830 50 0 JHAALO O=S(=O)(NCC[N@@H+]1CCc2ccccc2C1)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000021535165 195310918 /nfs/dbraw/zinc/31/09/18/195310918.db2.gz UBKZEHUAYVSDJM-UHFFFAOYSA-N 1 2 457.499 3.759 50 0 JHAALO O=S(=O)(NCC[N@H+]1CCc2ccccc2C1)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000021535165 195310919 /nfs/dbraw/zinc/31/09/19/195310919.db2.gz UBKZEHUAYVSDJM-UHFFFAOYSA-N 1 2 457.499 3.759 50 0 JHAALO Cc1oc(-c2ccc(C(=O)NC[C@@H]3CCCO3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000021941749 195339139 /nfs/dbraw/zinc/33/91/39/195339139.db2.gz QWDMIXQPOBLYFP-DEOSSOPVSA-N 1 2 460.578 3.881 50 0 JHAALO O=C(C[C@H](c1c[nH]c2ccc(Cl)cc21)c1ccc2c(c1)OCCO2)NCC[NH+]1CCOCC1 ZINC000096276276 130013673 /nfs/dbraw/zinc/01/36/73/130013673.db2.gz CGRGALQZYQJQSD-IBGZPJMESA-N 1 2 469.969 3.563 50 0 JHAALO CCCS(=O)(=O)N1CCN(c2nc(C3CC3)[nH+]c(CC)c2Cc2cc(C)ccc2C)CC1 ZINC000096317342 130060913 /nfs/dbraw/zinc/06/09/13/130060913.db2.gz WIAYQUBVJYAKEZ-UHFFFAOYSA-N 1 2 456.656 3.986 50 0 JHAALO CCOC(=O)C1C(C[N@@H+]2CCN(c3cccc(C)c3)[C@H](C)C2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000036163065 520517874 /nfs/dbraw/zinc/51/78/74/520517874.db2.gz SNIWJUNLKZLXSE-CJFMBICVSA-N 1 2 462.594 3.685 50 0 JHAALO CCOC(=O)C1C(C[N@H+]2CCN(c3cccc(C)c3)[C@H](C)C2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000036163065 520517878 /nfs/dbraw/zinc/51/78/78/520517878.db2.gz SNIWJUNLKZLXSE-CJFMBICVSA-N 1 2 462.594 3.685 50 0 JHAALO CCOC(=O)C1CCN(C(=O)C2CCN(c3cc(C)c4cc(NC(C)=O)ccc4[nH+]3)CC2)CC1 ZINC000021703979 520556309 /nfs/dbraw/zinc/55/63/09/520556309.db2.gz OKBZMOSJBPPZIQ-UHFFFAOYSA-N 1 2 466.582 3.520 50 0 JHAALO CCOC(=O)C1CC[NH+]([C@@H](c2ccc(OCC)c(OC)c2)C2Sc3nc(C)nn3C2=O)CC1 ZINC000022626285 520582578 /nfs/dbraw/zinc/58/25/78/520582578.db2.gz MZSCXSVUTSBYJF-IBGZPJMESA-N 1 2 474.583 3.577 50 0 JHAALO CCOc1ccc(NC(=O)c2ccccc2NC(=O)C[NH+]2CCN(c3ccccc3O)CC2)cc1 ZINC000016481087 521119750 /nfs/dbraw/zinc/11/97/50/521119750.db2.gz UBKVLQVBZXGYDN-UHFFFAOYSA-N 1 2 474.561 3.804 50 0 JHAALO CCOc1ccccc1-c1nc(CSc2nc3c(c(=O)[nH]2)C[N@H+](CCOC)CC3)c(C)o1 ZINC000033287174 521440245 /nfs/dbraw/zinc/44/02/45/521440245.db2.gz WKXGGXJAXVEDGF-UHFFFAOYSA-N 1 2 456.568 3.841 50 0 JHAALO CCOc1ccccc1-c1nc(CSc2nc3c(c(=O)[nH]2)C[N@@H+](CCOC)CC3)c(C)o1 ZINC000033287174 521440251 /nfs/dbraw/zinc/44/02/51/521440251.db2.gz WKXGGXJAXVEDGF-UHFFFAOYSA-N 1 2 456.568 3.841 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2c3oc(C(=O)N4CCCCCC4)c(C)c3cc(C)c2C)CC1 ZINC000065011000 521689874 /nfs/dbraw/zinc/68/98/74/521689874.db2.gz FLFKKZBCULAPOR-UHFFFAOYSA-N 1 2 461.628 3.700 50 0 JHAALO COCCn1c(C)cc(O)c([C@@H](c2cccc(F)c2)[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000022697716 522065342 /nfs/dbraw/zinc/06/53/42/522065342.db2.gz FBIVUBNRMWJQSQ-RUZDIDTESA-N 1 2 469.532 3.699 50 0 JHAALO COCCn1c(C)cc(O)c([C@H](c2ccccc2F)[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000022697695 522065900 /nfs/dbraw/zinc/06/59/00/522065900.db2.gz KAHIEBPMIFJLPJ-VWLOTQADSA-N 1 2 469.532 3.699 50 0 JHAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)[N@H+](Cc3ccc(C)cc3)C2)nn1 ZINC000014997376 522326080 /nfs/dbraw/zinc/32/60/80/522326080.db2.gz XDZYCOZRPKPIIR-KNQAVFIVSA-N 1 2 465.579 3.549 50 0 JHAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)[N@@H+](Cc3ccc(C)cc3)C2)nn1 ZINC000014997376 522326089 /nfs/dbraw/zinc/32/60/89/522326089.db2.gz XDZYCOZRPKPIIR-KNQAVFIVSA-N 1 2 465.579 3.549 50 0 JHAALO CC[C@@H](C)n1cc(C(=O)NCCc2[nH]c3ccc(OC)cc3[nH+]2)c(=O)c(C(=O)N2CCCCCC2)c1 ZINC000012217976 522453828 /nfs/dbraw/zinc/45/38/28/522453828.db2.gz RFLQMQACAMDCHI-GOSISDBHSA-N 1 2 493.608 3.693 50 0 JHAALO CC[C@H]1CCCCN1C(=O)c1c(=O)cc(C)n(CC[NH+]2CCOCC2)c1COc1ccc(C)cc1 ZINC000014980490 523013870 /nfs/dbraw/zinc/01/38/70/523013870.db2.gz NLMYXFMODMVXIJ-QHCPKHFHSA-N 1 2 481.637 3.781 50 0 JHAALO CN(c1ccc(OC(=O)c2ccc(-n3cc[nH+]c3)nc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000024753334 523640135 /nfs/dbraw/zinc/64/01/35/523640135.db2.gz KGBAIRFIWNRANH-UHFFFAOYSA-N 1 2 468.922 3.965 50 0 JHAALO CC[C@H](C)NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)c1=O ZINC000020448776 524001177 /nfs/dbraw/zinc/00/11/77/524001177.db2.gz PLHNAYKOWPZTGE-NRFANRHFSA-N 1 2 478.637 3.758 50 0 JHAALO COc1ccc(C[N@@H+]2CCc3nc(SCC(=O)NCc4ccc(Cl)cc4)[nH]c(=O)c3C2)cc1 ZINC000033331806 524039684 /nfs/dbraw/zinc/03/96/84/524039684.db2.gz PTPDQNSKVSPNMQ-UHFFFAOYSA-N 1 2 485.009 3.811 50 0 JHAALO COc1ccc(C[N@H+]2CCc3nc(SCC(=O)NCc4ccc(Cl)cc4)[nH]c(=O)c3C2)cc1 ZINC000033331806 524039687 /nfs/dbraw/zinc/03/96/87/524039687.db2.gz PTPDQNSKVSPNMQ-UHFFFAOYSA-N 1 2 485.009 3.811 50 0 JHAALO C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCN(CC(=O)Nc2cccc(F)c2)CC1 ZINC000022790944 524158943 /nfs/dbraw/zinc/15/89/43/524158943.db2.gz GDVPERSKCYBGFR-NRFANRHFSA-N 1 2 474.580 3.676 50 0 JHAALO COc1ccc(C[C@]2(CCC(=O)N[C@H](CCn3cc[nH+]c3)c3ccccc3)CCC(=O)N2)cc1 ZINC000012246316 524158969 /nfs/dbraw/zinc/15/89/69/524158969.db2.gz UENLQARLROXBIU-SQHAQQRYSA-N 1 2 460.578 3.811 50 0 JHAALO Cc1cccc(CN(CC[NH+]2CCOCC2)Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)c1 ZINC000036082846 524382937 /nfs/dbraw/zinc/38/29/37/524382937.db2.gz JJNUQEKCOYIQDX-JOCHJYFZSA-N 1 2 462.594 3.808 50 0 JHAALO Cc1cccc(C[NH+]2CCN(C(=O)c3cn(C4CCCC4)cc(C(=O)N4CCCCC4)c3=O)CC2)c1 ZINC000014988767 524400627 /nfs/dbraw/zinc/40/06/27/524400627.db2.gz VMMUEMXCOCDYRG-UHFFFAOYSA-N 1 2 490.648 3.856 50 0 JHAALO COc1ccc(NC(=O)N2CC[NH+]([C@H](C(=O)NCCc3ccccc3)C3CCCC3)CC2)cc1 ZINC000036310477 524547953 /nfs/dbraw/zinc/54/79/53/524547953.db2.gz UJRIXPZZTZWQFR-VWLOTQADSA-N 1 2 464.610 3.762 50 0 JHAALO COc1ccccc1N1CC[NH+]([C@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000020441531 524561779 /nfs/dbraw/zinc/56/17/79/524561779.db2.gz RKEKVGQXQNBLGM-XMMPIXPASA-N 1 2 451.592 3.537 50 0 JHAALO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1-c1noc(C(C)(C)C)n1 ZINC000035476573 525037026 /nfs/dbraw/zinc/03/70/26/525037026.db2.gz LLMOCANMOOOBNK-UHFFFAOYSA-N 1 2 470.595 3.549 50 0 JHAALO Cc1cc(O)c([C@@H](c2ccc(F)cc2)[NH+]2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccn1 ZINC000022698002 525325737 /nfs/dbraw/zinc/32/57/37/525325737.db2.gz QIILCSNVKNNRIJ-HHHXNRCGSA-N 1 2 485.563 3.751 50 0 JHAALO Cc1[nH]c2c(cccc2C(=O)N2CCC3(C[C@@H]3C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c1C ZINC000014962129 525417427 /nfs/dbraw/zinc/41/74/27/525417427.db2.gz PDKCDEJNFUJFPN-HSZRJFAPSA-N 1 2 471.605 3.771 50 0 JHAALO Cc1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996883 525510846 /nfs/dbraw/zinc/51/08/46/525510846.db2.gz XIQKIMSRMSVZBS-UHFFFAOYSA-N 1 2 455.502 3.572 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4[nH+]3)CC2)cc1 ZINC000012461830 525547206 /nfs/dbraw/zinc/54/72/06/525547206.db2.gz FDYBCJJENRWTCR-UHFFFAOYSA-N 1 2 451.596 3.804 50 0 JHAALO CSCC[C@@H](NC(=O)c1ccccc1C)C(=O)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033528121 525552731 /nfs/dbraw/zinc/55/27/31/525552731.db2.gz QEPFPAQQDJDZQS-AFBAXIAKSA-N 1 2 451.636 3.704 50 0 JHAALO Cc1c(C(=O)OC(C)C)sc2nc(C[N@H+](C[C@@H](O)COc3ccccc3C)C(C)C)[nH]c(=O)c12 ZINC000036207412 525670769 /nfs/dbraw/zinc/67/07/69/525670769.db2.gz NIXWJCRWWQFROC-GOSISDBHSA-N 1 2 487.622 3.817 50 0 JHAALO Cc1c(C(=O)OC(C)C)sc2nc(C[N@@H+](C[C@@H](O)COc3ccccc3C)C(C)C)[nH]c(=O)c12 ZINC000036207412 525670776 /nfs/dbraw/zinc/67/07/76/525670776.db2.gz NIXWJCRWWQFROC-GOSISDBHSA-N 1 2 487.622 3.817 50 0 JHAALO COc1cccc(CN2C(=O)N(CCC(C)C)C3(CC[NH+](Cc4nc(C)c[nH]4)CC3)C2=O)c1 ZINC000014534945 525929106 /nfs/dbraw/zinc/92/91/06/525929106.db2.gz QEWQAGCQOCHDKA-UHFFFAOYSA-N 1 2 453.587 3.572 50 0 JHAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000035414182 525989634 /nfs/dbraw/zinc/98/96/34/525989634.db2.gz YMCSBJIUACJGER-IBGZPJMESA-N 1 2 496.658 3.804 50 0 JHAALO Cc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCC(C)CC3)c(N3CC[NH+](C)CC3)cc1O2 ZINC000064986773 526172822 /nfs/dbraw/zinc/17/28/22/526172822.db2.gz IHMJQOGMMGVHGZ-UHFFFAOYSA-N 1 2 484.622 3.525 50 0 JHAALO O=c1[nH]c(NCCN2CC[NH+](Cc3ccccc3)CC2)nnc1Cc1ccc(Cl)c(Cl)c1 ZINC000022785618 526377051 /nfs/dbraw/zinc/37/70/51/526377051.db2.gz WDBORANFTDCCDA-UHFFFAOYSA-N 1 2 473.408 3.705 50 0 JHAALO O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(c2[nH]c3ccc(Br)cc3[nH+]2)C1 ZINC000033071284 526699334 /nfs/dbraw/zinc/69/93/34/526699334.db2.gz KJZKFWHGWPRVNN-CQSZACIVSA-N 1 2 457.328 3.587 50 0 JHAALO O=C(C[NH+]1CCN(Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)CC1)N1CCCC1 ZINC000022799083 526776920 /nfs/dbraw/zinc/77/69/20/526776920.db2.gz OMXCPQOIJXDYBX-UHFFFAOYSA-N 1 2 453.534 3.646 50 0 JHAALO O=C(NCc1nccs1)c1nn(Cc2ccccc2)c2c1C[N@H+](Cc1cccc(O)c1)CC2 ZINC000014743980 526832408 /nfs/dbraw/zinc/83/24/08/526832408.db2.gz SCODOIKPGZCGQC-UHFFFAOYSA-N 1 2 459.575 3.582 50 0 JHAALO O=C(NCc1nccs1)c1nn(Cc2ccccc2)c2c1C[N@@H+](Cc1cccc(O)c1)CC2 ZINC000014743980 526832415 /nfs/dbraw/zinc/83/24/15/526832415.db2.gz SCODOIKPGZCGQC-UHFFFAOYSA-N 1 2 459.575 3.582 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2)Nc1cc(F)ccc1F ZINC000021810369 527055288 /nfs/dbraw/zinc/05/52/88/527055288.db2.gz XQEJCNBLJCTBPD-UHFFFAOYSA-N 1 2 460.481 3.889 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2)Nc1cc(F)ccc1F ZINC000021810369 527055292 /nfs/dbraw/zinc/05/52/92/527055292.db2.gz XQEJCNBLJCTBPD-UHFFFAOYSA-N 1 2 460.481 3.889 50 0 JHAALO O=C(CSc1nccn1-c1cccc(Cl)c1)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000012506603 527070545 /nfs/dbraw/zinc/07/05/45/527070545.db2.gz BOYVWOWBELZHDI-NRFANRHFSA-N 1 2 456.999 3.635 50 0 JHAALO O=C(CSc1nccn1-c1cccc(Cl)c1)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000012506603 527070549 /nfs/dbraw/zinc/07/05/49/527070549.db2.gz BOYVWOWBELZHDI-NRFANRHFSA-N 1 2 456.999 3.635 50 0 JHAALO CCOc1ccccc1C(=O)N[C@H](C(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(F)cc1)C(C)C ZINC000008824977 554712771 /nfs/dbraw/zinc/71/27/71/554712771.db2.gz JMHAMTDKVDLTLS-FCHUYYIVSA-N 1 2 452.530 3.618 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C[N@@H+]1CCc2cc(O)c(OC)cc2[C@H]1C ZINC000008964492 554838434 /nfs/dbraw/zinc/83/84/34/554838434.db2.gz FDIBRKPSTFBOJU-CYBMUJFWSA-N 1 2 455.486 3.756 50 0 biogenic JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C[N@H+]1CCc2cc(O)c(OC)cc2[C@H]1C ZINC000008964492 554838437 /nfs/dbraw/zinc/83/84/37/554838437.db2.gz FDIBRKPSTFBOJU-CYBMUJFWSA-N 1 2 455.486 3.756 50 0 biogenic JHAALO CCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000009119159 554909705 /nfs/dbraw/zinc/90/97/05/554909705.db2.gz KUWWYWLAHBVQHU-UHFFFAOYSA-N 1 2 471.598 3.752 50 0 JHAALO CNC(=O)NC(=O)[C@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)c1ccccc1 ZINC000009126167 554919548 /nfs/dbraw/zinc/91/95/48/554919548.db2.gz CCFRWBNOKILOST-RDTXWAMCSA-N 1 2 473.002 3.832 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc(F)cc1 ZINC000009198119 554969656 /nfs/dbraw/zinc/96/96/56/554969656.db2.gz DQLDBCGWMFQOQA-DEOSSOPVSA-N 1 2 490.560 3.830 50 0 JHAALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)N[C@H](c1nccn1C)c1ccc(F)cc1 ZINC000009313678 555089328 /nfs/dbraw/zinc/08/93/28/555089328.db2.gz GZXLMKZYBAEKBA-NRFANRHFSA-N 1 2 475.362 3.668 50 0 JHAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)N[C@H](c1nccn1C)c1ccc(F)cc1 ZINC000009313678 555089329 /nfs/dbraw/zinc/08/93/29/555089329.db2.gz GZXLMKZYBAEKBA-NRFANRHFSA-N 1 2 475.362 3.668 50 0 JHAALO O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000009320044 555094823 /nfs/dbraw/zinc/09/48/23/555094823.db2.gz GDLCVZWRNVREOI-VPBXCIAMSA-N 1 2 479.492 3.569 50 0 JHAALO O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000009320044 555094828 /nfs/dbraw/zinc/09/48/28/555094828.db2.gz GDLCVZWRNVREOI-VPBXCIAMSA-N 1 2 479.492 3.569 50 0 JHAALO C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009337946 555105742 /nfs/dbraw/zinc/10/57/42/555105742.db2.gz MJDFAGVPOBXDIB-DNOBIOAJSA-N 1 2 467.529 3.670 50 0 JHAALO C[C@H](c1nnc(SCc2nc(N)nc(Nc3ccccc3)n2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009377647 555139143 /nfs/dbraw/zinc/13/91/43/555139143.db2.gz XGBQDVZHWULJHI-CQSZACIVSA-N 1 2 465.562 3.832 50 0 JHAALO CCOc1cc(C(=O)NCCn2c(C)[nH+]c3ccccc32)ccc1OCC(=O)N1CCCCC1 ZINC000009378748 555140493 /nfs/dbraw/zinc/14/04/93/555140493.db2.gz ZCVDRBPVLLGFKC-UHFFFAOYSA-N 1 2 464.566 3.565 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1 ZINC000009637934 555345938 /nfs/dbraw/zinc/34/59/38/555345938.db2.gz UDKFIIKUNKYLQQ-DEOSSOPVSA-N 1 2 472.570 3.691 50 0 JHAALO COCCNC(=O)c1c2c(sc1NC(=O)C[N@@H+]1CCC[C@H]1c1ccc3c(c1)OCCO3)CCCC2 ZINC000013164888 555367096 /nfs/dbraw/zinc/36/70/96/555367096.db2.gz SUPBGQSYGHHCKB-IBGZPJMESA-N 1 2 499.633 3.550 50 0 JHAALO COCCNC(=O)c1c2c(sc1NC(=O)C[N@H+]1CCC[C@H]1c1ccc3c(c1)OCCO3)CCCC2 ZINC000013164888 555367099 /nfs/dbraw/zinc/36/70/99/555367099.db2.gz SUPBGQSYGHHCKB-IBGZPJMESA-N 1 2 499.633 3.550 50 0 JHAALO COc1cc(OC)c(NC(=O)C[NH+]2CCC(C(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)cc1Cl ZINC000013353661 555381495 /nfs/dbraw/zinc/38/14/95/555381495.db2.gz CLVSAZOKCIQHDJ-HZPDHXFCSA-N 1 2 451.995 3.512 50 0 JHAALO Cc1ccc(Cl)c2sc(N(CC[NH+](C)C)C(=O)CS(=O)(=O)c3ccc(F)cc3)nc21 ZINC000009707998 555432502 /nfs/dbraw/zinc/43/25/02/555432502.db2.gz GVOVPQZVLMWCSE-UHFFFAOYSA-N 1 2 469.991 3.766 50 0 JHAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000009729561 555464282 /nfs/dbraw/zinc/46/42/82/555464282.db2.gz QJYUVGWUEFOKIY-GJZGRUSLSA-N 1 2 471.558 3.555 50 0 JHAALO O=C(COc1ccc(Br)cc1Cl)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019841179 555509009 /nfs/dbraw/zinc/50/90/09/555509009.db2.gz YXLWVYUVZCMBTI-UHFFFAOYSA-N 1 2 467.747 3.554 50 0 JHAALO Cc1ccsc1C(=O)N1CCCC[C@H]1CCOc1ccc(C[NH+]2CCN(C=O)CC2)cc1 ZINC000019866589 555521423 /nfs/dbraw/zinc/52/14/23/555521423.db2.gz ZQHQDNFNRZLGFE-QFIPXVFZSA-N 1 2 455.624 3.794 50 0 JHAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)N1CCN(c2ccccc2Cl)CC1 ZINC000009833570 555536257 /nfs/dbraw/zinc/53/62/57/555536257.db2.gz DWFCTBJUEZUBSQ-UHFFFAOYSA-N 1 2 464.982 3.910 50 0 JHAALO Cc1ccc(-c2cc(NC(=O)C[NH+]3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)on2)cc1 ZINC000009834595 555538733 /nfs/dbraw/zinc/53/87/33/555538733.db2.gz RHYRVZGKKRDDJM-UHFFFAOYSA-N 1 2 462.506 3.668 50 0 JHAALO COc1ccc2c(c1)occ(Oc1ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc1)c2=O ZINC000013727364 555601177 /nfs/dbraw/zinc/60/11/77/555601177.db2.gz ZHGVDMZLDSWCTI-UHFFFAOYSA-N 1 2 457.486 3.951 50 0 JHAALO COc1ccc(NC(=O)CCC(=O)Nc2ccc3[nH+]c(N4CCOCC4)cc(C)c3c2)cc1OC ZINC000020135959 555660330 /nfs/dbraw/zinc/66/03/30/555660330.db2.gz JSYLKFJPHBAFIA-UHFFFAOYSA-N 1 2 478.549 3.754 50 0 JHAALO COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C[NH+]1CCC2(CC1)OCCO2 ZINC000020220614 555717092 /nfs/dbraw/zinc/71/70/92/555717092.db2.gz PLXHSCRMJXMSLV-UHFFFAOYSA-N 1 2 450.944 3.633 50 0 JHAALO COc1ccc([C@H](CNC(=O)C[NH+]2CCN(c3ccccn3)CC2)c2c[nH]c3ccccc32)cc1 ZINC000014183820 555725347 /nfs/dbraw/zinc/72/53/47/555725347.db2.gz NLSJDXSUDMUPJS-DEOSSOPVSA-N 1 2 469.589 3.642 50 0 JHAALO CC[NH+](CC)[C@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1cccc(OC)c1 ZINC000010917425 555747388 /nfs/dbraw/zinc/74/73/88/555747388.db2.gz SDURSQKPDDUEHH-HSZRJFAPSA-N 1 2 492.597 3.885 50 0 JHAALO O=C(NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)C1CCN(C(=O)c2cccc3ccccc32)CC1 ZINC000014247701 555751137 /nfs/dbraw/zinc/75/11/37/555751137.db2.gz KVOOTXLSPROANH-VWLOTQADSA-N 1 2 471.601 3.709 50 0 JHAALO O=C(NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)C1CCN(C(=O)c2cccc3ccccc32)CC1 ZINC000014247701 555751140 /nfs/dbraw/zinc/75/11/40/555751140.db2.gz KVOOTXLSPROANH-VWLOTQADSA-N 1 2 471.601 3.709 50 0 JHAALO NS(=O)(=O)c1cc(Cl)c(NC(=O)C[NH+]2CCC(CCc3ccccc3)CC2)c(Cl)c1 ZINC000011155867 555764052 /nfs/dbraw/zinc/76/40/52/555764052.db2.gz USPDHBJOQOWXKG-UHFFFAOYSA-N 1 2 470.422 3.924 50 0 JHAALO COc1ccc(OC)c([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020308873 555765010 /nfs/dbraw/zinc/76/50/10/555765010.db2.gz NVVOXESLXIFFBM-QHCPKHFHSA-N 1 2 498.963 3.731 50 0 JHAALO O=C(C[C@@H](c1cccs1)N1Cc2ccccc2C1=O)NCc1ccc(C[NH+]2CCOCC2)o1 ZINC000020560980 555811596 /nfs/dbraw/zinc/81/15/96/555811596.db2.gz WFDWXZRCZIDFJE-QFIPXVFZSA-N 1 2 465.575 3.577 50 0 JHAALO Cc1[nH+]c2ccccn2c1CN(C)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O ZINC000011788057 555822260 /nfs/dbraw/zinc/82/22/60/555822260.db2.gz ZZXWQFPHLCNORM-VWLOTQADSA-N 1 2 498.505 3.869 50 0 JHAALO Cc1ccc(-n2ncc(C(=O)N3CC[NH+](C)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000020575580 555830696 /nfs/dbraw/zinc/83/06/96/555830696.db2.gz OFVQTNYMUMLSBJ-UHFFFAOYSA-N 1 2 467.614 3.683 50 0 JHAALO C[NH+]1CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000020575560 555830766 /nfs/dbraw/zinc/83/07/66/555830766.db2.gz WYMFXEZXGHDLQE-UHFFFAOYSA-N 1 2 471.577 3.514 50 0 JHAALO O=C1c2cccc(N3CC[NH+](C/C(Cl)=C/c4ccccc4)CC3)c2C(=O)N1C[C@@H]1CCCO1 ZINC000020599124 555840904 /nfs/dbraw/zinc/84/09/04/555840904.db2.gz VYDVXFIOMWQYHP-LDETYFQJSA-N 1 2 465.981 3.864 50 0 JHAALO O=C(CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)N[C@H](CCn1cc[nH+]c1)c1ccccc1 ZINC000011911726 555859626 /nfs/dbraw/zinc/85/96/26/555859626.db2.gz ZTKYEMVZAOMSKE-AMGIVPHBSA-N 1 2 474.561 3.531 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3cc(-c4ccco4)nc4onc(C)c43)CC2)cc1 ZINC000022231358 555890031 /nfs/dbraw/zinc/89/00/31/555890031.db2.gz MRKVAMGUPAZWST-UHFFFAOYSA-N 1 2 462.506 3.637 50 0 JHAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1ccc2c(c1)OCCCO2 ZINC000012133953 555912794 /nfs/dbraw/zinc/91/27/94/555912794.db2.gz FRHKJSBELFIQPE-UHFFFAOYSA-N 1 2 465.579 3.755 50 0 JHAALO C[NH+](C)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2ccc(Br)cc2s1 ZINC000012140810 555919788 /nfs/dbraw/zinc/91/97/88/555919788.db2.gz BLXCFZGXZLFBQF-UHFFFAOYSA-N 1 2 496.452 3.817 50 0 JHAALO COCC(=O)Nc1cc2nc(C3CCC3)n(C)c2c(C(=O)N2CCCC[C@@H]2c2[nH+]ccn2C)c1 ZINC000012151476 555924175 /nfs/dbraw/zinc/92/41/75/555924175.db2.gz PQLQJRSBHCXCJR-HXUWFJFHSA-N 1 2 464.570 3.527 50 0 JHAALO O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)CC1 ZINC000015698555 555952470 /nfs/dbraw/zinc/95/24/70/555952470.db2.gz NKDOPKLCWKNSON-DHZHZOJOSA-N 1 2 451.998 3.936 50 0 JHAALO CCc1cc2c(cc1S(=O)(=O)N1CC[NH+](Cc3ccccc3)CC1)[nH]c1c2C(=O)CCC1 ZINC000015733854 555979772 /nfs/dbraw/zinc/97/97/72/555979772.db2.gz KFHWSUWXIXYFLF-UHFFFAOYSA-N 1 2 451.592 3.756 50 0 JHAALO COc1ccc(CN2CC[NH+]([C@@H](C)C(=O)N3CCC(Cc4ccccc4)CC3)CC2)c(OC)c1OC ZINC000022930190 555983528 /nfs/dbraw/zinc/98/35/28/555983528.db2.gz GZPSSWLRRPSKAU-QFIPXVFZSA-N 1 2 495.664 3.700 50 0 JHAALO O=C(CN1CC[NH+](CC(=O)N2CCCCCC2)CC1)N1c2ccccc2SC[C@@H]1c1ccccc1 ZINC000022931272 555984461 /nfs/dbraw/zinc/98/44/61/555984461.db2.gz BAMFUQCCGGIEJM-RUZDIDTESA-N 1 2 492.689 3.887 50 0 JHAALO C[C@H](C(=O)NC1CCCCC1)[NH+]1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000022932520 555985235 /nfs/dbraw/zinc/98/52/35/555985235.db2.gz YHOBNWGBMNQGDB-OAHLLOKOSA-N 1 2 474.955 3.752 50 0 JHAALO Cc1cc(Br)c(NC(=O)CN2CC[NH+](Cc3ccco3)CC2)c(Br)c1 ZINC000022935415 555988174 /nfs/dbraw/zinc/98/81/74/555988174.db2.gz FMTBPEGZSWETFD-UHFFFAOYSA-N 1 2 471.193 3.869 50 0 JHAALO C[C@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)C(=O)N(C)Cc1[nH+]ccn1C ZINC000012539736 556013160 /nfs/dbraw/zinc/01/31/60/556013160.db2.gz PLCXIEGSEZEPKI-AWEZNQCLSA-N 1 2 453.593 3.665 50 0 JHAALO C[C@H](C(=O)NC1CC1)[NH+]1CCN(Cn2nc(-c3sc4ccccc4c3Cl)oc2=S)CC1 ZINC000023247971 556034111 /nfs/dbraw/zinc/03/41/11/556034111.db2.gz FDCXWWQZBFSJKV-CYBMUJFWSA-N 1 2 478.043 3.983 50 0 JHAALO Cc1cccc(N2CC[NH+](CC(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1C ZINC000012554603 556039317 /nfs/dbraw/zinc/03/93/17/556039317.db2.gz RFRGKTIGBGLSEJ-UHFFFAOYSA-N 1 2 462.516 3.541 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccccc1 ZINC000012556878 556043738 /nfs/dbraw/zinc/04/37/38/556043738.db2.gz QYFKETXQKZFBTQ-RUZDIDTESA-N 1 2 486.597 3.687 50 0 JHAALO COc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000015882014 556054532 /nfs/dbraw/zinc/05/45/32/556054532.db2.gz RUWCRWSXIKTRCS-DEOSSOPVSA-N 1 2 459.546 3.717 50 0 JHAALO Cc1ccc(Cl)cc1N1CC[NH+](CC(=O)N(C)CC(=O)Nc2ccccc2Br)CC1 ZINC000012564382 556060031 /nfs/dbraw/zinc/06/00/31/556060031.db2.gz SIHSCIARPVJJOP-UHFFFAOYSA-N 1 2 493.833 3.630 50 0 JHAALO CC(C)(C)c1[nH]c2ccc(NC(=O)CNC(=O)CNC(=O)c3ccc(Cl)cc3Cl)cc2[nH+]1 ZINC000012575441 556075274 /nfs/dbraw/zinc/07/52/74/556075274.db2.gz AZEBDAMXVWZINU-UHFFFAOYSA-N 1 2 476.364 3.652 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3nc4c(s3)C[N@H+](C)CC4)cc2)cc1 ZINC000023607692 556080048 /nfs/dbraw/zinc/08/00/48/556080048.db2.gz JITBJEFYTFJOMU-UHFFFAOYSA-N 1 2 456.593 3.517 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3nc4c(s3)C[N@@H+](C)CC4)cc2)cc1 ZINC000023607692 556080050 /nfs/dbraw/zinc/08/00/50/556080050.db2.gz JITBJEFYTFJOMU-UHFFFAOYSA-N 1 2 456.593 3.517 50 0 JHAALO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H]3CCC[N@@H+]3[C@@]23C(=O)Nc2ccc(Br)cc23)c1 ZINC000015972649 556097300 /nfs/dbraw/zinc/09/73/00/556097300.db2.gz ILCRAYLKFKNHIM-XBCBRRGRSA-N 1 2 486.366 3.737 50 0 JHAALO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H]3CCC[N@H+]3[C@@]23C(=O)Nc2ccc(Br)cc23)c1 ZINC000015972649 556097302 /nfs/dbraw/zinc/09/73/02/556097302.db2.gz ILCRAYLKFKNHIM-XBCBRRGRSA-N 1 2 486.366 3.737 50 0 JHAALO O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000015999012 556103914 /nfs/dbraw/zinc/10/39/14/556103914.db2.gz GDLCVZWRNVREOI-LIONHTAISA-N 1 2 479.492 3.569 50 0 JHAALO O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000015999012 556103918 /nfs/dbraw/zinc/10/39/18/556103918.db2.gz GDLCVZWRNVREOI-LIONHTAISA-N 1 2 479.492 3.569 50 0 JHAALO CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000024147905 556124439 /nfs/dbraw/zinc/12/44/39/556124439.db2.gz XEQKUVJJGWHGED-VWLOTQADSA-N 1 2 492.572 3.858 50 0 JHAALO Cc1cc(C(=O)C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)n1C[C@@H]1CCCO1 ZINC000012911630 556130711 /nfs/dbraw/zinc/13/07/11/556130711.db2.gz FNLRKWYLOLIACO-NRFANRHFSA-N 1 2 467.566 3.546 50 0 JHAALO CCc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(c2ccc(OC)cc2)C1=O ZINC000016571193 556143949 /nfs/dbraw/zinc/14/39/49/556143949.db2.gz HYXFPMDGCFYHEO-UHFFFAOYSA-O 1 2 495.559 3.995 50 0 JHAALO COc1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2C2CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000012930533 556147556 /nfs/dbraw/zinc/14/75/56/556147556.db2.gz DOWACEAJJVDRHG-XMMPIXPASA-N 1 2 489.663 3.879 50 0 JHAALO COc1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2C2CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000012930533 556147560 /nfs/dbraw/zinc/14/75/60/556147560.db2.gz DOWACEAJJVDRHG-XMMPIXPASA-N 1 2 489.663 3.879 50 0 JHAALO COc1ccc(Cn2c(C)cc(O)c([C@@H](c3ccccn3)[NH+]3CCN(c4ccccn4)CC3)c2=O)cc1 ZINC000016993480 556197559 /nfs/dbraw/zinc/19/75/59/556197559.db2.gz OHWPSMNBNUXZSY-MUUNZHRXSA-N 1 2 497.599 3.621 50 0 JHAALO COc1ccc(Cn2c(C)cc(O)c([C@@H](c3cccnc3)[NH+]3CCN(c4ccccn4)CC3)c2=O)cc1 ZINC000016993491 556197693 /nfs/dbraw/zinc/19/76/93/556197693.db2.gz ZLNNTTHHBLFGDU-MUUNZHRXSA-N 1 2 497.599 3.621 50 0 JHAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)NC(=O)Nc1ccc(Br)cc1 ZINC000017308167 556256342 /nfs/dbraw/zinc/25/63/42/556256342.db2.gz BMZMWFOJTFAETM-INIZCTEOSA-N 1 2 452.374 3.840 50 0 JHAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)NC(=O)Nc1ccc(Br)cc1 ZINC000017308167 556256343 /nfs/dbraw/zinc/25/63/43/556256343.db2.gz BMZMWFOJTFAETM-INIZCTEOSA-N 1 2 452.374 3.840 50 0 JHAALO Cc1ccc(C(=O)C2CC[NH+](CC(=O)NCC(=O)Nc3cccc(Cl)c3C)CC2)c(C)c1 ZINC000026641773 556258379 /nfs/dbraw/zinc/25/83/79/556258379.db2.gz YUAOUEGCGXIRHI-UHFFFAOYSA-N 1 2 455.986 3.915 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)c1 ZINC000017702354 556263853 /nfs/dbraw/zinc/26/38/53/556263853.db2.gz JVVZXPXUDKKEAJ-OAQYLSRUSA-N 1 2 469.563 3.656 50 0 JHAALO Cc1cccc(Nc2nnc(SCC(=O)NCc3ccccc3C[NH+]3CCOCC3)s2)c1 ZINC000027234388 556275362 /nfs/dbraw/zinc/27/53/62/556275362.db2.gz XJCORTMMNRRTSX-UHFFFAOYSA-N 1 2 469.636 3.831 50 0 JHAALO Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000018219798 556312714 /nfs/dbraw/zinc/31/27/14/556312714.db2.gz CEZFLGCYJJBYFT-HHHXNRCGSA-N 1 2 465.557 3.765 50 0 JHAALO COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@H+](C)Cc1ccc(Cl)s1 ZINC000018939247 556325173 /nfs/dbraw/zinc/32/51/73/556325173.db2.gz COAYUYQXQBBZPJ-UHFFFAOYSA-N 1 2 472.032 3.655 50 0 JHAALO COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@@H+](C)Cc1ccc(Cl)s1 ZINC000018939247 556325174 /nfs/dbraw/zinc/32/51/74/556325174.db2.gz COAYUYQXQBBZPJ-UHFFFAOYSA-N 1 2 472.032 3.655 50 0 JHAALO O[C@H](C[NH+]1CCN([C@@H](O)COc2cccc3ccccc32)CC1)Oc1cccc2ccccc21 ZINC000019367059 556346317 /nfs/dbraw/zinc/34/63/17/556346317.db2.gz IBBWUMPSGLGEJG-NSOVKSMOSA-N 1 2 458.558 3.705 50 0 JHAALO O=C(Cn1c(C[NH+]2CCCC2)nc2sc3c(c2c1=O)CCCC3)Nc1ccc(F)cc1F ZINC000032747331 556484020 /nfs/dbraw/zinc/48/40/20/556484020.db2.gz PUPWWOQAXHAJTP-UHFFFAOYSA-N 1 2 458.534 3.850 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@H+]1CC=C(c2ccccc2)CC1 ZINC000008694080 562954604 /nfs/dbraw/zinc/95/46/04/562954604.db2.gz SBFWZZVDFSZLFH-UHFFFAOYSA-N 1 2 453.608 3.897 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@@H+]1CC=C(c2ccccc2)CC1 ZINC000008694080 562954605 /nfs/dbraw/zinc/95/46/05/562954605.db2.gz SBFWZZVDFSZLFH-UHFFFAOYSA-N 1 2 453.608 3.897 50 0 JHAALO COc1ccc(C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccccc3F)CC2)cc1OC ZINC000056896312 563206232 /nfs/dbraw/zinc/20/62/32/563206232.db2.gz IOWGQMOLFLQICM-HSZRJFAPSA-N 1 2 464.541 3.531 50 0 JHAALO COc1ccc(Br)cc1C[N@H+](C)[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 ZINC000008719346 569597415 /nfs/dbraw/zinc/59/74/15/569597415.db2.gz NTJHDBLDPFCWEG-OAHLLOKOSA-N 1 2 498.443 3.603 50 0 JHAALO COc1ccc(Br)cc1C[N@@H+](C)[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 ZINC000008719346 569597416 /nfs/dbraw/zinc/59/74/16/569597416.db2.gz NTJHDBLDPFCWEG-OAHLLOKOSA-N 1 2 498.443 3.603 50 0 JHAALO COc1cc(OC)cc([C@H](NS(=O)(=O)c2ccccc2C(F)(F)F)c2[nH+]ccn2C)c1 ZINC000008719878 569597634 /nfs/dbraw/zinc/59/76/34/569597634.db2.gz XRZLJVAUNPINJQ-SFHVURJKSA-N 1 2 455.458 3.524 50 0 JHAALO CN(C)C(=O)C[NH+]1CCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c32)CC1 ZINC000057327328 569598735 /nfs/dbraw/zinc/59/87/35/569598735.db2.gz GMMMWXSLGMGAJM-UHFFFAOYSA-N 1 2 458.591 3.631 50 0 JHAALO COC(=O)C1=C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl ZINC000057414964 569600431 /nfs/dbraw/zinc/60/04/31/569600431.db2.gz LIWBRFVCYFQXPF-HSZRJFAPSA-N 1 2 468.985 3.560 50 0 JHAALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2OC)CC1 ZINC000061876503 569609245 /nfs/dbraw/zinc/60/92/45/569609245.db2.gz QXNFXRGJNMJYTP-OAHLLOKOSA-N 1 2 470.957 3.766 50 0 JHAALO O=S1(=O)CC[C@@H]([NH+]2CCN(c3nc(-c4ccccn4)nc4scc(-c5ccccc5)c43)CC2)C1 ZINC000062288022 569610616 /nfs/dbraw/zinc/61/06/16/569610616.db2.gz RIRBIYUYLUNRBB-LJQANCHMSA-N 1 2 491.642 3.729 50 0 JHAALO O=C(NCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1nnc(Cc2ccc(F)cc2Cl)o1 ZINC000063457821 569615307 /nfs/dbraw/zinc/61/53/07/569615307.db2.gz YIPZUDTVHULNCD-UHFFFAOYSA-N 1 2 478.355 3.658 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)Nc3ccc(C)cc3)[nH]c(=O)c2C1 ZINC000033331771 569624522 /nfs/dbraw/zinc/62/45/22/569624522.db2.gz PHISSFCUKZQEOO-UHFFFAOYSA-N 1 2 450.564 3.788 50 0 JHAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)Nc3ccc(C)cc3)[nH]c(=O)c2C1 ZINC000033331771 569624524 /nfs/dbraw/zinc/62/45/24/569624524.db2.gz PHISSFCUKZQEOO-UHFFFAOYSA-N 1 2 450.564 3.788 50 0 JHAALO Cc1cc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)nc(N2CCOCC2)[nH+]1 ZINC000064801966 569631624 /nfs/dbraw/zinc/63/16/24/569631624.db2.gz JSNFGVWHPIPSDB-UHFFFAOYSA-N 1 2 459.959 3.819 50 0 JHAALO COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Nc3cc(C)[nH+]c(N4CCCC4)n3)cc2)c1 ZINC000064802109 569631842 /nfs/dbraw/zinc/63/18/42/569631842.db2.gz XHHUFHAAQMJABU-UHFFFAOYSA-N 1 2 469.567 3.947 50 0 JHAALO Cc1ccc(-c2ccc(N3CCC[C@@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C3)nn2)cc1C ZINC000064844476 569638285 /nfs/dbraw/zinc/63/82/85/569638285.db2.gz QIPUVYIGPRBWSV-HSZRJFAPSA-N 1 2 456.594 3.721 50 0 JHAALO CN(Cc1ccccc1)C(=O)c1ccc(C[N@H+](CCN2CCOCC2)Cc2ccc3c(c2)OCO3)o1 ZINC000034668873 569640784 /nfs/dbraw/zinc/64/07/84/569640784.db2.gz FQMOHHUESHBLIP-UHFFFAOYSA-N 1 2 491.588 3.615 50 0 JHAALO CN(Cc1ccccc1)C(=O)c1ccc(C[N@@H+](CCN2CCOCC2)Cc2ccc3c(c2)OCO3)o1 ZINC000034668873 569640786 /nfs/dbraw/zinc/64/07/86/569640786.db2.gz FQMOHHUESHBLIP-UHFFFAOYSA-N 1 2 491.588 3.615 50 0 JHAALO O=C(c1coc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)n1)N1CCN(c2ccccc2)CC1 ZINC000034678379 569642254 /nfs/dbraw/zinc/64/22/54/569642254.db2.gz NOISBGJGSDKVQK-UHFFFAOYSA-N 1 2 480.012 3.608 50 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2 496.652 3.724 50 0 JHAALO CCc1nc2cc(Cl)ccc2c(N(CCC(=O)NCC[NH+]2CCOCC2)CCc2ccccc2)n1 ZINC000037384464 569785577 /nfs/dbraw/zinc/78/55/77/569785577.db2.gz OSIHUKGAESPNPH-UHFFFAOYSA-N 1 2 496.055 3.733 50 0 JHAALO COc1ccc(Cl)cc1N1C(=O)C[C@@H](N2CC[NH+](Cc3ccc(Cl)s3)CC2)C1=O ZINC000101490531 569799693 /nfs/dbraw/zinc/79/96/93/569799693.db2.gz QCDUOQGZPAWBJF-MRXNPFEDSA-N 1 2 454.379 3.513 50 0 JHAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)Cn3c(C)cc(-c4csc(C)n4)c3C)CC2)c1 ZINC000040043155 569814724 /nfs/dbraw/zinc/81/47/24/569814724.db2.gz UXZNVFNIQJWEJU-UHFFFAOYSA-N 1 2 468.623 3.898 50 0 JHAALO C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3)c2)C1 ZINC000104715427 569846130 /nfs/dbraw/zinc/84/61/30/569846130.db2.gz IZOVMUWKANJDID-SELNLUPBSA-N 1 2 466.607 3.606 50 0 JHAALO COC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)Cc1ccco1 ZINC000105004292 569849594 /nfs/dbraw/zinc/84/95/94/569849594.db2.gz QBNRUCQVJVDCQW-YKSBVNFPSA-N 1 2 484.618 3.664 50 0 JHAALO 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3.759 50 0 JHAALO C[C@@H]1CCC[C@H](C)[C@@]12NC(=O)N(C[N@H+]1CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C1)C2=O ZINC000239782433 570052736 /nfs/dbraw/zinc/05/27/36/570052736.db2.gz CONKREZJMMBCDV-JYPPEDEUSA-N 1 2 455.534 3.759 50 0 JHAALO CC[C@@H](C)N1C(=O)[C@@H]([C@@H](C)CC)[NH2+]C12CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC2 ZINC000245325557 570064265 /nfs/dbraw/zinc/06/42/65/570064265.db2.gz AVGGKBMICPHFAU-FRQCXROJSA-N 1 2 475.577 3.831 50 0 JHAALO COC(=O)C[C@@H](c1ccccc1)c1oc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585593 570171234 /nfs/dbraw/zinc/17/12/34/570171234.db2.gz KKDMVJIICOZVRG-NRFANRHFSA-N 1 2 479.529 3.616 50 0 biogenic JHAALO COC(=O)C[C@@H](c1ccccc1)c1oc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585593 570171235 /nfs/dbraw/zinc/17/12/35/570171235.db2.gz KKDMVJIICOZVRG-NRFANRHFSA-N 1 2 479.529 3.616 50 0 biogenic JHAALO O=C(Nc1ccc2c(c1)[nH+]c1n2CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000003236594 194247419 /nfs/dbraw/zinc/24/74/19/194247419.db2.gz ONGAQSBDGHWTHY-UHFFFAOYSA-N 1 2 488.997 3.689 50 0 JHAALO C[C@@H](c1nnc(SCC(=O)NC(=O)NC2CCCCC2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003551343 194336767 /nfs/dbraw/zinc/33/67/67/194336767.db2.gz HWFBWEIKHKBQGJ-AWEZNQCLSA-N 1 2 465.023 3.794 50 0 JHAALO COc1ccc(N(C)C(=O)CCC(=O)Nc2ccc3[nH+]c(N4CCOCC4)cc(C)c3c2)c(OC)c1 ZINC000004077679 194375211 /nfs/dbraw/zinc/37/52/11/194375211.db2.gz HCMKQEAAADBOCZ-UHFFFAOYSA-N 1 2 492.576 3.779 50 0 JHAALO c1nn(-c2ccccc2)c2nc(N3CCCCCC3)nc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000004327125 194387842 /nfs/dbraw/zinc/38/78/42/194387842.db2.gz DLUBJJOBCXTABR-UHFFFAOYSA-N 1 2 454.582 3.918 50 0 aggregator JHAALO O=C1c2ccccc2C(=O)N1CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009881462 195009263 /nfs/dbraw/zinc/00/92/63/195009263.db2.gz AQLACXRAEURPDC-UHFFFAOYSA-N 1 2 451.527 3.738 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 ZINC000012604229 195049241 /nfs/dbraw/zinc/04/92/41/195049241.db2.gz KEGUBGJUGGWVJL-NRFANRHFSA-N 1 2 490.988 3.519 50 0 JHAALO CNC(=O)c1ccc(NC(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)cc1 ZINC000012753263 195107382 /nfs/dbraw/zinc/10/73/82/195107382.db2.gz HEODCXUZYVKYHV-DEOSSOPVSA-N 1 2 465.575 3.711 50 0 JHAALO CNC(=O)c1ccc(NC(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)cc1 ZINC000012753263 195107384 /nfs/dbraw/zinc/10/73/84/195107384.db2.gz HEODCXUZYVKYHV-DEOSSOPVSA-N 1 2 465.575 3.711 50 0 JHAALO Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(OCC[NH+]4CCOCC4)cc3)sc21 ZINC000020616984 195188631 /nfs/dbraw/zinc/18/86/31/195188631.db2.gz DQXUAGSCBJGHBN-UHFFFAOYSA-N 1 2 454.474 3.617 50 0 JHAALO O=C1C[C@@H](/C=C/c2ccccc2)Cc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ncc21 ZINC000020622799 195190232 /nfs/dbraw/zinc/19/02/32/195190232.db2.gz KYUWBRSMEJRCPI-BXKJMJEDSA-N 1 2 468.557 3.986 50 0 JHAALO Cc1cccc(/C=C2/Oc3ccccc3N(CC(=O)N3CCN(c4cccc[nH+]4)CC3)C2=O)c1 ZINC000020735443 195212410 /nfs/dbraw/zinc/21/24/10/195212410.db2.gz XMGCAXKWZYEYJW-HKOYGPOVSA-N 1 2 454.530 3.505 50 0 JHAALO O=C(Nc1ccc2c(c1)[nH+]c1n2CCCCC1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000020669813 195198485 /nfs/dbraw/zinc/19/84/85/195198485.db2.gz UJJINJBDSQKAOR-UHFFFAOYSA-N 1 2 477.590 3.562 50 0 JHAALO CC[C@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)n1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000020937645 195253670 /nfs/dbraw/zinc/25/36/70/195253670.db2.gz HZVMAYHBOHDLPL-HSZRJFAPSA-N 1 2 495.649 3.511 50 0 JHAALO O=c1c2ccccc2nc(SCCOc2ccccc2Cl)n1CCC[NH+]1CCOCC1 ZINC000021455605 195301697 /nfs/dbraw/zinc/30/16/97/195301697.db2.gz SJQAWUFLZLLTAF-UHFFFAOYSA-N 1 2 459.999 3.943 50 0 JHAALO CCOc1ccc(C[NH+]2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)CC2)cc1 ZINC000021476461 195302543 /nfs/dbraw/zinc/30/25/43/195302543.db2.gz JVDLHPFVUMQOEZ-UHFFFAOYSA-N 1 2 497.592 3.983 50 0 JHAALO COc1ccc([C@H](CC(=O)N2CCN(c3cccc[nH+]3)CC2)N2Cc3ccccc3C2=O)cc1OC ZINC000021530546 195308580 /nfs/dbraw/zinc/30/85/80/195308580.db2.gz YDJSRAMORMYTEC-QHCPKHFHSA-N 1 2 486.572 3.535 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccccc3C)CC2)=NC(=O)N[C@H]1c1ccc(CC)cc1 ZINC000057478482 195343990 /nfs/dbraw/zinc/34/39/90/195343990.db2.gz CYVMTTQCXZHPPI-VWLOTQADSA-N 1 2 462.594 3.551 50 0 JHAALO O=C(COCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NCc1ccccn1 ZINC000058066702 195363947 /nfs/dbraw/zinc/36/39/47/195363947.db2.gz ZKYDSFGUOHVCJQ-MHZLTWQESA-N 1 2 479.024 3.775 50 0 JHAALO O=S(=O)(N[C@H]1CCCC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1 ZINC000058085860 195364352 /nfs/dbraw/zinc/36/43/52/195364352.db2.gz FFNDTDNFSMPSTD-RBBKRZOGSA-N 1 2 451.995 3.891 50 0 JHAALO Cc1cccc(Cn2c(C(=O)NCC[NH+]3CCOCC3)cc3cc(NC(=O)C4CCC4)ccc32)c1 ZINC000095551916 129913337 /nfs/dbraw/zinc/91/33/37/129913337.db2.gz DFNNLIBTTAAXJZ-UHFFFAOYSA-N 1 2 474.605 3.799 50 0 JHAALO CC(C)(CNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)[NH+]1CCOCC1 ZINC000024759916 519242744 /nfs/dbraw/zinc/24/27/44/519242744.db2.gz IMSWXKMTSVWNMD-UHFFFAOYSA-N 1 2 490.029 3.559 50 0 JHAALO CCN(C)c1nc(N2CCN(c3ccccc3)CC2)[nH+]c2c1CN(C(=O)c1ccc(F)cc1)CC2 ZINC000034756160 520289452 /nfs/dbraw/zinc/28/94/52/520289452.db2.gz ILPBMZHKJMWZSQ-UHFFFAOYSA-N 1 2 474.584 3.597 50 0 JHAALO CCOc1ccc(NC(=O)N2CCC[C@@H](c3cccc(C(=O)NCC[NH+]4CCOCC4)c3)C2)cc1 ZINC000033035195 521083968 /nfs/dbraw/zinc/08/39/68/521083968.db2.gz RMTMPBKNCZSXFE-HSZRJFAPSA-N 1 2 480.609 3.559 50 0 JHAALO CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(CSc3nc(N4CCOCC4)c(C)c(C)[nH+]3)cc2)C1 ZINC000036064081 521293606 /nfs/dbraw/zinc/29/36/06/521293606.db2.gz KEYWNKKPDGLGOR-QFIPXVFZSA-N 1 2 498.649 3.638 50 0 JHAALO CCOC(=O)c1sc(NC(=O)C[NH+]2CCC(NC(=O)c3ccccc3)CC2)nc1-c1ccccc1 ZINC000071770909 521613404 /nfs/dbraw/zinc/61/34/04/521613404.db2.gz QVXRRSZDLPCTCV-UHFFFAOYSA-N 1 2 492.601 3.820 50 0 JHAALO COc1cc(Cl)c(C[N@H+]2CCc3nnc([C@H](NC(=O)c4ccccn4)C(C)C)n3CC2)cc1OC ZINC000020453210 522519660 /nfs/dbraw/zinc/51/96/60/522519660.db2.gz IPYICOAOBLWLNO-HSZRJFAPSA-N 1 2 499.015 3.529 50 0 JHAALO COc1cc(Cl)c(C[N@@H+]2CCc3nnc([C@H](NC(=O)c4ccccn4)C(C)C)n3CC2)cc1OC ZINC000020453210 522519668 /nfs/dbraw/zinc/51/96/68/522519668.db2.gz IPYICOAOBLWLNO-HSZRJFAPSA-N 1 2 499.015 3.529 50 0 JHAALO CCc1c(C(=O)OC)sc2nc(C[N@H+](C[C@H](O)COc3ccc(Cl)cc3)C(C)C)[nH]c(=O)c12 ZINC000036207308 523706037 /nfs/dbraw/zinc/70/60/37/523706037.db2.gz PWBWUQHGIMWBJC-HNNXBMFYSA-N 1 2 494.013 3.637 50 0 JHAALO CCc1c(C(=O)OC)sc2nc(C[N@@H+](C[C@H](O)COc3ccc(Cl)cc3)C(C)C)[nH]c(=O)c12 ZINC000036207308 523706041 /nfs/dbraw/zinc/70/60/41/523706041.db2.gz PWBWUQHGIMWBJC-HNNXBMFYSA-N 1 2 494.013 3.637 50 0 JHAALO COc1ccc(OC)c(C(=O)N(Cc2cccc(OCC[NH+]3CCOCC3)c2)Cc2ccccn2)c1 ZINC000020452827 524804940 /nfs/dbraw/zinc/80/49/40/524804940.db2.gz LDPQOBWPMHRGTN-UHFFFAOYSA-N 1 2 491.588 3.652 50 0 JHAALO Cc1cc(O)c([C@@H](c2ccncc2)[NH+]2CCN(c3ccccc3F)CC2)c(=O)n1Cc1cccnc1 ZINC000022698132 525325890 /nfs/dbraw/zinc/32/58/90/525325890.db2.gz DXTKSVPWTLYHLJ-HHHXNRCGSA-N 1 2 485.563 3.751 50 0 JHAALO C[C@@H](NC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009378369 525346402 /nfs/dbraw/zinc/34/64/02/525346402.db2.gz JYSBCCUBMYSQKR-QGZVFWFLSA-N 1 2 466.588 3.903 50 0 JHAALO Cc1ccc(Oc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CC[NH+](C)CC4)c3)cn2)cc1C ZINC000040122686 525475886 /nfs/dbraw/zinc/47/58/86/525475886.db2.gz ZXEJJHOMGGCDDR-UHFFFAOYSA-N 1 2 480.590 3.679 50 0 JHAALO Cc1ccc(Sc2ccc(NC(=O)CN3CC[NH+](CC(=O)N4CCCC4)CC3)cc2)c(C)c1 ZINC000022790533 525672491 /nfs/dbraw/zinc/67/24/91/525672491.db2.gz NLKYXZGFWJXIAU-UHFFFAOYSA-N 1 2 466.651 3.633 50 0 JHAALO Cc1ccc(-c2ncccc2C(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000021654583 525834735 /nfs/dbraw/zinc/83/47/35/525834735.db2.gz TYPSRZAQMAKYCE-HSZRJFAPSA-N 1 2 469.589 3.653 50 0 JHAALO C[C@@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022810630 526177597 /nfs/dbraw/zinc/17/75/97/526177597.db2.gz OJEMUJSMDRTTLC-HOTGVXAUSA-N 1 2 466.607 3.717 50 0 JHAALO O=C(C1CCN(c2ccc(Sc3cccc(F)c3)nn2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000045921817 526306585 /nfs/dbraw/zinc/30/65/85/526306585.db2.gz YDFDOAKOWHUWQC-UHFFFAOYSA-N 1 2 478.597 3.727 50 0 JHAALO O=C(c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1)N1CCC2(CC1)OCCO2 ZINC000065002246 526735317 /nfs/dbraw/zinc/73/53/17/526735317.db2.gz QZOLVLUCYSTWHC-UHFFFAOYSA-N 1 2 476.552 3.680 50 0 biogenic JHAALO O=C(CSc1nc(C(F)(F)F)nc2ccccc21)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000021601414 527053372 /nfs/dbraw/zinc/05/33/72/527053372.db2.gz RXEOKQYKRHLZPK-QGZVFWFLSA-N 1 2 476.524 3.758 50 0 JHAALO O=C(CSc1nc(C(F)(F)F)nc2ccccc21)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000021601414 527053373 /nfs/dbraw/zinc/05/33/73/527053373.db2.gz RXEOKQYKRHLZPK-QGZVFWFLSA-N 1 2 476.524 3.758 50 0 JHAALO O=c1nc(CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)[nH]c2scc(-c3cccs3)c21 ZINC000022804989 527437925 /nfs/dbraw/zinc/43/79/25/527437925.db2.gz MCIDGGCKBOSSLF-UHFFFAOYSA-N 1 2 464.616 3.966 50 0 JHAALO O=c1ccc2cc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2[nH]1 ZINC000033077132 527488157 /nfs/dbraw/zinc/48/81/57/527488157.db2.gz ZFWDODUJZULVED-UHFFFAOYSA-N 1 2 459.571 3.624 50 0 JHAALO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1CN(C[C@H](O)C[NH+]1CCOCC1)C1CC1 ZINC000036304845 527550060 /nfs/dbraw/zinc/55/00/60/527550060.db2.gz QGPPVVJYPAKKIB-RUZDIDTESA-N 1 2 476.621 3.939 50 0 JHAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 ZINC000002450018 554217204 /nfs/dbraw/zinc/21/72/04/554217204.db2.gz VQDOFTRDKIIDAN-UHFFFAOYSA-N 1 2 453.911 3.971 50 0 JHAALO CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000008779730 554677058 /nfs/dbraw/zinc/67/70/58/554677058.db2.gz BZCQACBKEPCPEM-QGZVFWFLSA-N 1 2 499.612 3.941 50 0 JHAALO CC[N@H+](CCCNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)C1CC1)c1cccc(C)c1 ZINC000009117064 554905675 /nfs/dbraw/zinc/90/56/75/554905675.db2.gz XBEYFDASYGVAJK-LJQANCHMSA-N 1 2 455.624 3.878 50 0 JHAALO CC[N@@H+](CCCNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)C1CC1)c1cccc(C)c1 ZINC000009117064 554905677 /nfs/dbraw/zinc/90/56/77/554905677.db2.gz XBEYFDASYGVAJK-LJQANCHMSA-N 1 2 455.624 3.878 50 0 JHAALO CCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CC[NH+](CC)CC3)cc21 ZINC000009435456 555206668 /nfs/dbraw/zinc/20/66/68/555206668.db2.gz KNLCIVYCEGRTSD-UHFFFAOYSA-N 1 2 471.598 3.752 50 0 JHAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(Cl)cc1)N1CC(=O)Nc2ccccc21 ZINC000009469417 555251636 /nfs/dbraw/zinc/25/16/36/555251636.db2.gz OMQIUCYXZQANLP-UHFFFAOYSA-N 1 2 497.024 3.984 50 0 JHAALO CC[C@@H](CO)n1c(=O)c2cc(OC)c(OC)cc2nc1SCc1cn2cc(Cl)ccc2[nH+]1 ZINC000009508755 555295253 /nfs/dbraw/zinc/29/52/53/555295253.db2.gz HJOBDJYBBHBKFA-HNNXBMFYSA-N 1 2 474.970 3.951 50 0 JHAALO CC[C@H](CO)n1c(=O)c2cc(OC)c(OC)cc2nc1SCc1cn2cc(Cl)ccc2[nH+]1 ZINC000009508757 555295285 /nfs/dbraw/zinc/29/52/85/555295285.db2.gz HJOBDJYBBHBKFA-OAHLLOKOSA-N 1 2 474.970 3.951 50 0 JHAALO O=C(CSc1ncnc2sc3c(c21)CCCC3)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013303903 555374063 /nfs/dbraw/zinc/37/40/63/555374063.db2.gz ZASZBWYUOMVXFD-UHFFFAOYSA-N 1 2 482.631 3.735 50 0 JHAALO C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009671840 555392420 /nfs/dbraw/zinc/39/24/20/555392420.db2.gz MOLHHJSGTWTZGX-OALUTQOASA-N 1 2 452.580 3.926 50 0 JHAALO O[C@@H](COc1ccc(Br)cc1)C[NH+]1CCN(c2nc(-c3ccccc3)ns2)CC1 ZINC000013465064 555401546 /nfs/dbraw/zinc/40/15/46/555401546.db2.gz QNZWJJSWJPNNOP-GOSISDBHSA-N 1 2 475.412 3.530 50 0 JHAALO c1nc2c(sc3nc(N4CCCCC4)c4c(c32)CCCC4)c(NCC[NH+]2CCOCC2)n1 ZINC000019873422 555524225 /nfs/dbraw/zinc/52/42/25/555524225.db2.gz OAYWVCDTVSMRIF-UHFFFAOYSA-N 1 2 452.628 3.853 50 0 JHAALO COc1cccc(C(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c1 ZINC000009835032 555539450 /nfs/dbraw/zinc/53/94/50/555539450.db2.gz OTWXMWAELXYBDR-UHFFFAOYSA-N 1 2 454.534 3.921 50 0 JHAALO Cc1ccc(OCC(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)cc1 ZINC000009835040 555539580 /nfs/dbraw/zinc/53/95/80/555539580.db2.gz WCEWQAWWVOKDAC-UHFFFAOYSA-N 1 2 468.561 3.986 50 0 JHAALO Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019943618 555562019 /nfs/dbraw/zinc/56/20/19/555562019.db2.gz FAENQZNQPKNKBU-UHFFFAOYSA-N 1 2 479.602 3.519 50 0 JHAALO Cc1ccc(-n2nc(C(F)(F)F)cc2OCc2n[nH]c(=S)n2CCC[NH+]2CCOCC2)cc1 ZINC000020028656 555604116 /nfs/dbraw/zinc/60/41/16/555604116.db2.gz ZKVKYEDHADDUSL-UHFFFAOYSA-N 1 2 482.532 3.755 50 0 JHAALO COc1ccc(S(=O)(=O)CCC(=O)N(CC[NH+](C)C)c2nc3cc(C)cc(C)c3s2)cc1 ZINC000010219444 555652702 /nfs/dbraw/zinc/65/27/02/555652702.db2.gz IEAXYNFYGKYQGZ-UHFFFAOYSA-N 1 2 475.636 3.680 50 0 JHAALO O=C([C@@H]1CC12CCN(C(=O)[C@@H]1CC(=O)c3ccccc31)CC2)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020149165 555665048 /nfs/dbraw/zinc/66/50/48/555665048.db2.gz KTTZMLDFGDDCMO-FCTFBEISSA-N 1 2 497.639 3.843 50 0 JHAALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)N(C)CC(=O)Nc1ccccc1Cl ZINC000014068842 555677481 /nfs/dbraw/zinc/67/74/81/555677481.db2.gz XKBXAEIGKZCBSM-UHFFFAOYSA-N 1 2 468.779 3.640 50 0 JHAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)N(C)CC(=O)Nc1ccccc1Cl ZINC000014068842 555677484 /nfs/dbraw/zinc/67/74/84/555677484.db2.gz XKBXAEIGKZCBSM-UHFFFAOYSA-N 1 2 468.779 3.640 50 0 JHAALO CC(C)n1c(=O)c2ccccc2nc1S[C@@H](C)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000014069011 555677813 /nfs/dbraw/zinc/67/78/13/555677813.db2.gz KMSOBMOFCRBTCH-IBGZPJMESA-N 1 2 450.608 3.802 50 0 JHAALO COc1cc(C(=O)NCC(C)(C)[NH+]2CCOCC2)cc(Br)c1OCc1ccccc1 ZINC000014071383 555679261 /nfs/dbraw/zinc/67/92/61/555679261.db2.gz HXAPAPJMFBJSFD-UHFFFAOYSA-N 1 2 477.399 3.877 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=S)n(-c3cccc(C(F)(F)F)c3)c1O)[NH2+]CC2 ZINC000020171632 555681089 /nfs/dbraw/zinc/68/10/89/555681089.db2.gz UMOCTPQBNVIOFD-GOSISDBHSA-N 1 2 479.480 3.872 50 0 JHAALO CCn1c(SCC(=O)N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)nnc1-c1ccco1 ZINC000014238918 555740447 /nfs/dbraw/zinc/74/04/47/555740447.db2.gz CFBBTTYVIGNONJ-UHFFFAOYSA-N 1 2 476.002 3.527 50 0 JHAALO CC[NH+](CC)[C@@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1cccc(OC)c1 ZINC000010917422 555747340 /nfs/dbraw/zinc/74/73/40/555747340.db2.gz SDURSQKPDDUEHH-QHCPKHFHSA-N 1 2 492.597 3.885 50 0 JHAALO COc1ccc(C[C@@]2(CCC(=O)N[C@@H](CCn3cc[nH+]c3)c3ccccc3)CCC(=O)N2)c(F)c1 ZINC000011789493 555824202 /nfs/dbraw/zinc/82/42/02/555824202.db2.gz PLJWAWNAJPGXGQ-RPLLCQBOSA-N 1 2 478.568 3.950 50 0 JHAALO O=C(c1nn(CCCc2ccccc2)c2c1C[N@H+](Cc1ccsc1)CC2)N1CCC(O)CC1 ZINC000014541129 555831513 /nfs/dbraw/zinc/83/15/13/555831513.db2.gz KDLBMVNZDDHNCE-UHFFFAOYSA-N 1 2 464.635 3.733 50 0 JHAALO O=C(c1nn(CCCc2ccccc2)c2c1C[N@@H+](Cc1ccsc1)CC2)N1CCC(O)CC1 ZINC000014541129 555831515 /nfs/dbraw/zinc/83/15/15/555831515.db2.gz KDLBMVNZDDHNCE-UHFFFAOYSA-N 1 2 464.635 3.733 50 0 JHAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@H]1CCCN(C(=O)/C=C/c2ccc(F)cc2)C1 ZINC000020598673 555840582 /nfs/dbraw/zinc/84/05/82/555840582.db2.gz FFGWDQHNJLHVSI-JLXBBBJOSA-N 1 2 470.614 3.768 50 0 JHAALO O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)NCCC[NH+]1CCCCCC1 ZINC000020644403 555845956 /nfs/dbraw/zinc/84/59/56/555845956.db2.gz BUMITZSEWGLDTC-UHFFFAOYSA-N 1 2 474.627 3.730 50 0 JHAALO O=C(c1ccc2c(c1)[nH]c(=S)n(CCC1=CCCCC1)c2=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000020645575 555846870 /nfs/dbraw/zinc/84/68/70/555846870.db2.gz KYTKNJLDUBNEEJ-UHFFFAOYSA-N 1 2 475.618 3.933 50 0 JHAALO CCOC(=O)c1sc2[nH]c([C@@H](C)[N@H+](C)CCc3ccc(OC)c(OC)c3)nc(=O)c2c1C ZINC000022023866 555863548 /nfs/dbraw/zinc/86/35/48/555863548.db2.gz PKZJPAUUYBECSK-CQSZACIVSA-N 1 2 459.568 3.722 50 0 JHAALO CCOC(=O)c1sc2[nH]c([C@@H](C)[N@@H+](C)CCc3ccc(OC)c(OC)c3)nc(=O)c2c1C ZINC000022023866 555863549 /nfs/dbraw/zinc/86/35/49/555863549.db2.gz PKZJPAUUYBECSK-CQSZACIVSA-N 1 2 459.568 3.722 50 0 JHAALO C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CC[NH+](CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000022096265 555873954 /nfs/dbraw/zinc/87/39/54/555873954.db2.gz DRFPZFIXKHTSKP-ZLNRFVROSA-N 1 2 462.638 3.803 50 0 JHAALO COC(=O)c1c(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)sc2c1CCCC2 ZINC000015550730 555915055 /nfs/dbraw/zinc/91/50/55/555915055.db2.gz AFFABMGLUYUTTH-UHFFFAOYSA-N 1 2 455.580 3.703 50 0 JHAALO COc1ccc(S(=O)(=O)NC[C@H](c2cccs2)[N@@H+]2CCc3ccccc3C2)cc1OC ZINC000022907923 555965220 /nfs/dbraw/zinc/96/52/20/555965220.db2.gz AKFIVKQXPYOPDO-HXUWFJFHSA-N 1 2 458.605 3.843 50 0 JHAALO COc1ccc(S(=O)(=O)NC[C@H](c2cccs2)[N@H+]2CCc3ccccc3C2)cc1OC ZINC000022907923 555965221 /nfs/dbraw/zinc/96/52/21/555965221.db2.gz AKFIVKQXPYOPDO-HXUWFJFHSA-N 1 2 458.605 3.843 50 0 JHAALO COc1ccc(OCC[NH+]2CCN([C@@H](C)C(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)cc1 ZINC000022912649 555968040 /nfs/dbraw/zinc/96/80/40/555968040.db2.gz RFPWDJKFLIDPSH-QFIPXVFZSA-N 1 2 487.600 3.950 50 0 JHAALO C[NH+]1CCN(C(=O)c2cnn3c2N[C@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)CC1 ZINC000015745891 555984102 /nfs/dbraw/zinc/98/41/02/555984102.db2.gz XFPWTBCXQMBDKL-HOTGVXAUSA-N 1 2 472.309 3.694 50 0 JHAALO CCOC(=O)c1ccc(NC(=S)N(CCC[NH+]2CCN(CC)CC2)Cc2ccco2)cc1 ZINC000022931992 555984854 /nfs/dbraw/zinc/98/48/54/555984854.db2.gz SAXVIASCAYTMHQ-UHFFFAOYSA-N 1 2 458.628 3.683 50 0 JHAALO COc1ccc([C@@H](NC(=O)CN2CC[NH+](Cc3cc(OC)ccc3OC)CC2)c2ccccc2)cc1 ZINC000022933348 555985906 /nfs/dbraw/zinc/98/59/06/555985906.db2.gz UGPHPSSHWQYYKO-LJAQVGFWSA-N 1 2 489.616 3.736 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2cccc(F)c2)[NH+](C)C)c1 ZINC000012521375 555992896 /nfs/dbraw/zinc/99/28/96/555992896.db2.gz ZNKPJCLIQCHZOU-QFIPXVFZSA-N 1 2 471.554 3.668 50 0 JHAALO COc1ccccc1OCCNC(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000012527631 555995858 /nfs/dbraw/zinc/99/58/58/555995858.db2.gz OCGBYCZULYKPTA-UHFFFAOYSA-N 1 2 499.612 3.688 50 0 JHAALO O=C(c1ccc2c(c1)OCCO2)N(CCC[NH+]1CCOCC1)c1nc2c(cccc2F)s1 ZINC000022997463 555997009 /nfs/dbraw/zinc/99/70/09/555997009.db2.gz AVBHQURKFRYAKP-UHFFFAOYSA-N 1 2 457.527 3.576 50 0 JHAALO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc21)[NH+]1CCOCC1 ZINC000023107714 556008881 /nfs/dbraw/zinc/00/88/81/556008881.db2.gz LMOXAAKPAZRCSU-HSZRJFAPSA-N 1 2 451.954 3.930 50 0 JHAALO O=C(Cc1cccc(F)c1)N1CCOc2ccc(CN3CC[NH+](Cc4ccccn4)CC3)cc2C1 ZINC000023159118 556026582 /nfs/dbraw/zinc/02/65/82/556026582.db2.gz PCOTVFUFOIEMDO-UHFFFAOYSA-N 1 2 474.580 3.502 50 0 JHAALO C[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OCCCO3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012558478 556047860 /nfs/dbraw/zinc/04/78/60/556047860.db2.gz LAVVQIPSINPCCS-HNNXBMFYSA-N 1 2 471.558 3.921 50 0 JHAALO COc1cc(Br)c(CC(=O)N[C@H](c2[nH+]ccn2C)c2ccc(F)cc2)cc1OC ZINC000012559837 556050701 /nfs/dbraw/zinc/05/07/01/556050701.db2.gz WVWRBJRZYGFTMD-FQEVSTJZSA-N 1 2 462.319 3.787 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(F)cc1 ZINC000012559853 556051190 /nfs/dbraw/zinc/05/11/90/556051190.db2.gz PIHAHZRWMJRQCR-OAQYLSRUSA-N 1 2 490.988 3.907 50 0 JHAALO C[C@@H](c1ccc(S(N)(=O)=O)cc1)[N@H+](C)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 ZINC000012569669 556072920 /nfs/dbraw/zinc/07/29/20/556072920.db2.gz AQQOFIYVJFEJHR-HNAYVOBHSA-N 1 2 488.660 3.828 50 0 JHAALO C[C@@H](c1ccc(S(N)(=O)=O)cc1)[N@@H+](C)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 ZINC000012569669 556072923 /nfs/dbraw/zinc/07/29/23/556072923.db2.gz AQQOFIYVJFEJHR-HNAYVOBHSA-N 1 2 488.660 3.828 50 0 JHAALO CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3ccc(F)cc3)CC2)cc1 ZINC000012574438 556074592 /nfs/dbraw/zinc/07/45/92/556074592.db2.gz QSDZVDVMRRURIY-DEOSSOPVSA-N 1 2 498.624 3.989 50 0 JHAALO COC(=O)C1CC[NH+]([C@@H](c2ccc(OC)cc2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000023666926 556082653 /nfs/dbraw/zinc/08/26/53/556082653.db2.gz UYCJMVPGDLNRDB-SFHVURJKSA-N 1 2 468.535 3.739 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)CNC(=O)c3sc4ccccc4c3Cl)CC2)cc1F ZINC000023738321 556086880 /nfs/dbraw/zinc/08/68/80/556086880.db2.gz FXEPOIPDVZWUFN-UHFFFAOYSA-N 1 2 475.973 3.777 50 0 JHAALO O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000012628588 556093421 /nfs/dbraw/zinc/09/34/21/556093421.db2.gz LASXRAIQKXYAPO-JOCHJYFZSA-N 1 2 464.566 3.934 50 0 JHAALO Cc1ccc(C)c(-n2ccnc2SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)c1 ZINC000023907817 556099683 /nfs/dbraw/zinc/09/96/83/556099683.db2.gz IAQRWKLKZRXMSU-UHFFFAOYSA-N 1 2 450.608 3.730 50 0 JHAALO CCn1c(SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)nnc1-c1ccc(Cl)cc1 ZINC000023935998 556102474 /nfs/dbraw/zinc/10/24/74/556102474.db2.gz HODIIBWLJFHUJU-UHFFFAOYSA-N 1 2 486.041 3.859 50 0 JHAALO C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[NH+]2CCC(c3nc4ccccc4s3)CC2)C1=O ZINC000023955841 556104213 /nfs/dbraw/zinc/10/42/13/556104213.db2.gz XIPKLHMFGCQHAU-DEOSSOPVSA-N 1 2 464.547 3.629 50 0 JHAALO O=C(c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023968621 556109416 /nfs/dbraw/zinc/10/94/16/556109416.db2.gz XVPGGXIPZPUBAL-UHFFFAOYSA-N 1 2 491.613 3.938 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C[N@@H+]1CCc2cc(O)c(OC)cc2[C@@H]1C ZINC000016040453 556121454 /nfs/dbraw/zinc/12/14/54/556121454.db2.gz FDIBRKPSTFBOJU-ZDUSSCGKSA-N 1 2 455.486 3.756 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C[N@H+]1CCc2cc(O)c(OC)cc2[C@@H]1C ZINC000016040453 556121457 /nfs/dbraw/zinc/12/14/57/556121457.db2.gz FDIBRKPSTFBOJU-ZDUSSCGKSA-N 1 2 455.486 3.756 50 0 JHAALO CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(-n4cc[nH+]c4)nc3)ccc2OC)cc1 ZINC000024558853 556135913 /nfs/dbraw/zinc/13/59/13/556135913.db2.gz ACCHBCBALSIBED-UHFFFAOYSA-N 1 2 493.545 3.728 50 0 JHAALO CCCc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(C2CCCCC2)C1=O ZINC000016570867 556143097 /nfs/dbraw/zinc/14/30/97/556143097.db2.gz UWZIPODEGJOQHL-UHFFFAOYSA-O 1 2 457.554 3.888 50 0 JHAALO Cc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(c2ccccc2)C1=O ZINC000016571179 556144046 /nfs/dbraw/zinc/14/40/46/556144046.db2.gz ZTASZWFVDBPLRI-UHFFFAOYSA-O 1 2 451.506 3.732 50 0 JHAALO O=C(c1ccc2c(c1)nc1n(c2=O)CCCCC1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000012930891 556147879 /nfs/dbraw/zinc/14/78/79/556147879.db2.gz KJXAPWWNJUGBMA-UHFFFAOYSA-N 1 2 480.996 3.613 50 0 JHAALO Cc1noc(C)c1COc1ccccc1C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000012975022 556166943 /nfs/dbraw/zinc/16/69/43/556166943.db2.gz MATBAOGOVLRCHK-UHFFFAOYSA-N 1 2 462.550 3.703 50 0 JHAALO C[C@H](NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1ccc2c(c1)OCCO2 ZINC000024989313 556170611 /nfs/dbraw/zinc/17/06/11/556170611.db2.gz BZQUCLHVZPIKPF-HOTGVXAUSA-N 1 2 485.585 3.770 50 0 JHAALO Cc1cc(N2CCOCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)[nH+]1 ZINC000017013728 556203781 /nfs/dbraw/zinc/20/37/81/556203781.db2.gz NSQCKDIEIWCRAO-UHFFFAOYSA-N 1 2 459.959 3.819 50 0 JHAALO COC(=O)c1ccc(C[N@H+](C)CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccco2)cc1 ZINC000013016448 556208337 /nfs/dbraw/zinc/20/83/37/556208337.db2.gz ZYTSUOJJRKYSHD-HSZRJFAPSA-N 1 2 461.518 3.885 50 0 JHAALO COC(=O)c1ccc(C[N@@H+](C)CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccco2)cc1 ZINC000013016448 556208340 /nfs/dbraw/zinc/20/83/40/556208340.db2.gz ZYTSUOJJRKYSHD-HSZRJFAPSA-N 1 2 461.518 3.885 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000025388304 556211533 /nfs/dbraw/zinc/21/15/33/556211533.db2.gz XSQHYRMUGWJMDI-UHFFFAOYSA-N 1 2 480.074 3.612 50 0 JHAALO Cc1cc(N2CCOCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)[nH+]1 ZINC000017053141 556213577 /nfs/dbraw/zinc/21/35/77/556213577.db2.gz SSHOOUHYCBWONC-UHFFFAOYSA-N 1 2 453.568 3.783 50 0 JHAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)cc1 ZINC000025575538 556222549 /nfs/dbraw/zinc/22/25/49/556222549.db2.gz ZFXSOWYCNDBZGW-QFIPXVFZSA-N 1 2 486.041 3.819 50 0 JHAALO O=C(CCC1CCCCC1)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1 ZINC000017190495 556236545 /nfs/dbraw/zinc/23/65/45/556236545.db2.gz QCHIFBXZRWTEOZ-UHFFFAOYSA-N 1 2 461.614 3.630 50 0 JHAALO O=S(=O)(Nc1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000013039222 556239442 /nfs/dbraw/zinc/23/94/42/556239442.db2.gz ICZJQWONVZWDSF-UHFFFAOYSA-N 1 2 459.575 3.753 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)c1 ZINC000017702357 556263790 /nfs/dbraw/zinc/26/37/90/556263790.db2.gz JVVZXPXUDKKEAJ-NRFANRHFSA-N 1 2 469.563 3.656 50 0 JHAALO Cn1c(C(=O)N2CCC3(C[C@@H]3C(=O)N3CC[NH+](Cc4cccc(F)c4)CC3)CC2)cc2ccccc21 ZINC000019300697 556339296 /nfs/dbraw/zinc/33/92/96/556339296.db2.gz LYHJIAHGXWXBHO-XMMPIXPASA-N 1 2 488.607 3.904 50 0 JHAALO CC(C)(C)[NH2+][C@H](NC(=O)c1ccccc1)C(Br)(Br)Br ZINC000019301036 556339473 /nfs/dbraw/zinc/33/94/73/556339473.db2.gz CCZWKXSVTYKBGR-NSHDSACASA-N 1 2 457.004 3.969 50 0 JHAALO COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2c3ccccc3[nH+]c2NC[C@@H](C)O)cc1 ZINC000028914954 556344203 /nfs/dbraw/zinc/34/42/03/556344203.db2.gz SPVOEAVWIJYELS-QGZVFWFLSA-N 1 2 473.533 3.729 50 0 JHAALO O=C(C[NH+]1CCC([C@H](O)c2ccccc2)CC1)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F ZINC000029481144 556352668 /nfs/dbraw/zinc/35/26/68/556352668.db2.gz MROYAGABODFDDH-NFBKMPQASA-N 1 2 461.484 3.738 50 0 JHAALO C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=[NH+]/Cc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000019702999 556360696 /nfs/dbraw/zinc/36/06/96/556360696.db2.gz XHCMFPDIAHSYCE-DSPLEEFQSA-N 1 2 493.644 3.970 50 0 biogenic JHAALO COc1ccc(C[N@H+](C)C[C@H](O)COc2ccc(C(=O)c3ccccc3)cc2)c(OC)c1OC ZINC000013135799 556366553 /nfs/dbraw/zinc/36/65/53/556366553.db2.gz VVGLBONFTONOKG-QFIPXVFZSA-N 1 2 465.546 3.815 50 0 JHAALO COc1ccc(C[N@@H+](C)C[C@H](O)COc2ccc(C(=O)c3ccccc3)cc2)c(OC)c1OC ZINC000013135799 556366556 /nfs/dbraw/zinc/36/65/56/556366556.db2.gz VVGLBONFTONOKG-QFIPXVFZSA-N 1 2 465.546 3.815 50 0 JHAALO O=C(c1cccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1)N1CCN(Cc2ccccc2)CC1 ZINC000019805514 556379327 /nfs/dbraw/zinc/37/93/27/556379327.db2.gz XUROSOAZLVGBOT-UHFFFAOYSA-N 1 2 482.628 3.603 50 0 JHAALO COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCn3cc[nH+]c3)nn1-c1ccc(F)cc1)C2 ZINC000031812111 556406883 /nfs/dbraw/zinc/40/68/83/556406883.db2.gz DONJULWLPOMDLG-UHFFFAOYSA-N 1 2 461.497 3.616 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)CC2)cc1F ZINC000032889798 556523838 /nfs/dbraw/zinc/52/38/38/556523838.db2.gz ZENLYELQRAPLGV-XMMPIXPASA-N 1 2 457.546 3.830 50 0 JHAALO CCCCc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000032910566 556534249 /nfs/dbraw/zinc/53/42/49/556534249.db2.gz FMHFIHIIGHHIOV-OALUTQOASA-N 1 2 484.622 3.816 50 0 JHAALO O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000012078614 562959101 /nfs/dbraw/zinc/95/91/01/562959101.db2.gz AHEZLAJRFIKCIJ-AREMUKBSSA-N 1 2 491.613 3.757 50 0 JHAALO O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000012078614 562959103 /nfs/dbraw/zinc/95/91/03/562959103.db2.gz AHEZLAJRFIKCIJ-AREMUKBSSA-N 1 2 491.613 3.757 50 0 JHAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000059785024 563209207 /nfs/dbraw/zinc/20/92/07/563209207.db2.gz XLMSKOQEWNCEEK-IZLXSDGUSA-N 1 2 498.602 3.601 50 0 JHAALO Cn1c2nc(C[NH+](Cc3ccccc3)Cc3ccccc3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000056895983 569592337 /nfs/dbraw/zinc/59/23/37/569592337.db2.gz NCNUTYJBIZOJOI-UHFFFAOYSA-N 1 2 479.584 3.868 50 0 JHAALO Cn1c2nc(C[NH+](Cc3ccccc3)Cc3ccccc3)n(Cc3ccccc3F)c2c(=O)[nH]c1=O ZINC000057015995 569593987 /nfs/dbraw/zinc/59/39/87/569593987.db2.gz KNBZWMBULKDDSF-UHFFFAOYSA-N 1 2 483.547 3.813 50 0 JHAALO CCOC(=O)c1oc2nc(C)c3c(c2c1NC(=O)C[NH+]1CCN(c2ccccc2)CC1)CCCC3 ZINC000057135252 569594646 /nfs/dbraw/zinc/59/46/46/569594646.db2.gz SYOPSTHAFACMDK-UHFFFAOYSA-N 1 2 476.577 3.952 50 0 JHAALO COC(=O)c1ccc(COc2coc(C[NH+]3CCN(c4cccc(Cl)c4)CC3)cc2=O)o1 ZINC000057360827 569599403 /nfs/dbraw/zinc/59/94/03/569599403.db2.gz DRNDVHCZXMCUBP-UHFFFAOYSA-N 1 2 458.898 3.574 50 0 JHAALO CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCc3cn4ccccc4[nH+]3)cc2)cc1 ZINC000008725578 569600194 /nfs/dbraw/zinc/60/01/94/569600194.db2.gz RKLQMKOVGQZKHK-UHFFFAOYSA-N 1 2 464.547 3.506 50 0 JHAALO COCCn1c(C)cc(C(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c1C ZINC000008725971 569600502 /nfs/dbraw/zinc/60/05/02/569600502.db2.gz ZMFVBAXNRWTQDK-UHFFFAOYSA-N 1 2 453.612 3.903 50 0 JHAALO Cc1ccc(Cl)cc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000062656778 569614147 /nfs/dbraw/zinc/61/41/47/569614147.db2.gz QSZLHNJXLNQDDW-IBGZPJMESA-N 1 2 491.057 3.582 50 0 JHAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(C)[nH+]c(Nc4ccc(C)cc4)n3)CC2)c(C)c1C ZINC000064800669 569631384 /nfs/dbraw/zinc/63/13/84/569631384.db2.gz TYUNWGFTCFTHDG-UHFFFAOYSA-N 1 2 481.622 3.973 50 0 JHAALO CCOC(=O)c1c(C)c(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C)n1C ZINC000064863152 569639629 /nfs/dbraw/zinc/63/96/29/569639629.db2.gz XYEXYYSNZCMBRI-UHFFFAOYSA-N 1 2 495.645 3.915 50 0 JHAALO O=S(=O)(Nc1ccc(N2CC[NH+](Cc3ccc(F)cc3F)CC2)nc1)c1ccc(F)cc1 ZINC000034667899 569640563 /nfs/dbraw/zinc/64/05/63/569640563.db2.gz SEHLKNFYUFNSNY-UHFFFAOYSA-N 1 2 462.497 3.622 50 0 JHAALO Cc1cccc(C(=O)N2CCc3[nH+]c(N4CCN(c5ccc(F)cc5)CC4)nc(N(C)C)c3C2)c1 ZINC000034678651 569642406 /nfs/dbraw/zinc/64/24/06/569642406.db2.gz ZJXAWWXFSAJAMC-UHFFFAOYSA-N 1 2 474.584 3.515 50 0 JHAALO CC(=O)N1CCc2cc(-c3ccc(C(=O)NCC[NH+]4CCN(c5ccccc5F)CC4)cc3)ccc21 ZINC000065027005 569651610 /nfs/dbraw/zinc/65/16/10/569651610.db2.gz MXCPWNNURSWSQB-UHFFFAOYSA-N 1 2 486.591 3.954 50 0 JHAALO COc1cc(C[N@@H+]2CCc3nc(N4CCOCC4)nc(Oc4ccccc4C)c3C2)cc(OC)c1 ZINC000034755519 569655856 /nfs/dbraw/zinc/65/58/56/569655856.db2.gz BSTGKKPIHIXHPI-UHFFFAOYSA-N 1 2 476.577 3.989 50 0 JHAALO COc1cc(C[N@H+]2CCc3nc(N4CCOCC4)nc(Oc4ccccc4C)c3C2)cc(OC)c1 ZINC000034755519 569655857 /nfs/dbraw/zinc/65/58/57/569655857.db2.gz BSTGKKPIHIXHPI-UHFFFAOYSA-N 1 2 476.577 3.989 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CCc3ccccc3C2)NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000067286161 569683731 /nfs/dbraw/zinc/68/37/31/569683731.db2.gz OCRNTMVODCIYDU-OAQYLSRUSA-N 1 2 470.367 3.679 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CCc3ccccc3C2)NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000067286161 569683732 /nfs/dbraw/zinc/68/37/32/569683732.db2.gz OCRNTMVODCIYDU-OAQYLSRUSA-N 1 2 470.367 3.679 50 0 JHAALO CCOC(=O)C1C(C[N@@H+]2CCc3ccccc3C2)=NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000067286161 569683733 /nfs/dbraw/zinc/68/37/33/569683733.db2.gz OCRNTMVODCIYDU-OAQYLSRUSA-N 1 2 470.367 3.679 50 0 JHAALO CCOC(=O)C1C(C[N@H+]2CCc3ccccc3C2)=NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000067286161 569683734 /nfs/dbraw/zinc/68/37/34/569683734.db2.gz OCRNTMVODCIYDU-OAQYLSRUSA-N 1 2 470.367 3.679 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccccc3C)CC2)=NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000067287067 569684334 /nfs/dbraw/zinc/68/43/34/569684334.db2.gz HQQHUXMPMFZXOK-XMMPIXPASA-N 1 2 480.634 3.710 50 0 JHAALO COc1cccc(C(=O)[C@H]2[C@]3(C(=O)Nc4ccccc43)[C@@H]3CCC[N@@H+]3[C@@]23C(=O)Nc2ccc(F)cc23)c1 ZINC000035375607 569684501 /nfs/dbraw/zinc/68/45/01/569684501.db2.gz JGONVJFMIQKIPP-OMUKXZKBSA-N 1 2 497.526 3.849 50 0 JHAALO COc1cccc(C(=O)[C@H]2[C@]3(C(=O)Nc4ccccc43)[C@@H]3CCC[N@H+]3[C@@]23C(=O)Nc2ccc(F)cc23)c1 ZINC000035375607 569684504 /nfs/dbraw/zinc/68/45/04/569684504.db2.gz JGONVJFMIQKIPP-OMUKXZKBSA-N 1 2 497.526 3.849 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2)N1CCc2ccccc21 ZINC000067291613 569685771 /nfs/dbraw/zinc/68/57/71/569685771.db2.gz PTQFHWBNXILVTD-UHFFFAOYSA-N 1 2 450.539 3.561 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2)N1CCc2ccccc21 ZINC000067291613 569685772 /nfs/dbraw/zinc/68/57/72/569685772.db2.gz PTQFHWBNXILVTD-UHFFFAOYSA-N 1 2 450.539 3.561 50 0 JHAALO COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(F)cc2)CC3)cc1F ZINC000067291645 569685835 /nfs/dbraw/zinc/68/58/35/569685835.db2.gz QTKVDQRQTJGEFL-UHFFFAOYSA-N 1 2 472.517 3.758 50 0 JHAALO COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(F)cc2)CC3)cc1F ZINC000067291645 569685837 /nfs/dbraw/zinc/68/58/37/569685837.db2.gz QTKVDQRQTJGEFL-UHFFFAOYSA-N 1 2 472.517 3.758 50 0 JHAALO C[C@@H](c1cccc(S(N)(=O)=O)c1)[N@H+](C)CC(=O)Nc1cc(C2CCCC2)nn1-c1ccccc1 ZINC000072232565 569700950 /nfs/dbraw/zinc/70/09/50/569700950.db2.gz FYGVDHZJKMCNOS-SFHVURJKSA-N 1 2 481.622 3.809 50 0 JHAALO C[C@@H](c1cccc(S(N)(=O)=O)c1)[N@@H+](C)CC(=O)Nc1cc(C2CCCC2)nn1-c1ccccc1 ZINC000072232565 569700951 /nfs/dbraw/zinc/70/09/51/569700951.db2.gz FYGVDHZJKMCNOS-SFHVURJKSA-N 1 2 481.622 3.809 50 0 JHAALO Cc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(CC(C)C)C1=O ZINC000035712657 569708015 /nfs/dbraw/zinc/70/80/15/569708015.db2.gz WIDRUQBUFVXABK-UHFFFAOYSA-O 1 2 472.352 3.874 50 0 JHAALO COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000035843174 569714168 /nfs/dbraw/zinc/71/41/68/569714168.db2.gz SYTXBDNERQPPFZ-UHFFFAOYSA-N 1 2 454.958 3.985 50 0 JHAALO Cc1ccc(-c2noc(-c3ccccc3S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)n2)cc1 ZINC000085822554 569715766 /nfs/dbraw/zinc/71/57/66/569715766.db2.gz AOBXTLOJQGGHOP-UHFFFAOYSA-N 1 2 461.547 3.618 50 0 JHAALO O=C(NCc1ccc2c(c1)OCO2)c1ccc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)o1 ZINC000095537073 569725869 /nfs/dbraw/zinc/72/58/69/569725869.db2.gz UYMVTIWRJUQNRH-UHFFFAOYSA-N 1 2 453.926 3.914 50 0 JHAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(C)(=O)=O)CC4)n3c2)cc1 ZINC000095924706 569729730 /nfs/dbraw/zinc/72/97/30/569729730.db2.gz MBMJIASQELFIRZ-UHFFFAOYSA-N 1 2 488.613 3.948 50 0 JHAALO C[NH+]1CCN(C(=O)C[C@@H](c2cccnc2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000096114314 569733455 /nfs/dbraw/zinc/73/34/55/569733455.db2.gz LGRICXHCVVXLFY-FQEVSTJZSA-N 1 2 485.540 3.562 50 0 biogenic JHAALO CC(C)[C@@H](NC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc2c(c1)OCCCO2 ZINC000096905395 569743648 /nfs/dbraw/zinc/74/36/48/569743648.db2.gz GSVWSYTYQLAZGY-XMMPIXPASA-N 1 2 492.542 3.897 50 0 JHAALO CC[C@@H](C)CN1C(=O)[C@@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1cccc(Cl)c1Cl)CC2 ZINC000036024598 569750345 /nfs/dbraw/zinc/75/03/45/569750345.db2.gz KHRMMRYTMMJCFJ-DNVCBOLYSA-N 1 2 476.470 3.977 50 0 JHAALO COc1ccc(CCN2C(=O)[C@@H](CC(C)C)[NH2+]C23CCN(C(=O)c2ccccc2F)CC3)cc1OC ZINC000036029706 569751323 /nfs/dbraw/zinc/75/13/23/569751323.db2.gz SGTCJDDHOQVSKV-HSZRJFAPSA-N 1 2 497.611 3.864 50 0 JHAALO CC[C@H](C)CN1C(=O)[C@@H](CC(C)C)[NH2+]C12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2 ZINC000036038456 569752360 /nfs/dbraw/zinc/75/23/60/569752360.db2.gz ZZZJTNREBCJNCQ-FXAWDEMLSA-N 1 2 456.052 3.713 50 0 JHAALO Cc1cccc(CNC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)COCc3ccccc3)CC2)c1 ZINC000036255249 569758847 /nfs/dbraw/zinc/75/88/47/569758847.db2.gz XTQAECLCNJPYEF-MHZLTWQESA-N 1 2 463.622 3.531 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)N2N=C(c3ccccc3F)C[C@H]2c2ccc(OC)cc2OC)C1 ZINC000036343192 569766293 /nfs/dbraw/zinc/76/62/93/569766293.db2.gz WUDYAHKJXAZZGG-UUOWRZLLSA-N 1 2 497.567 3.796 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)N2N=C(c3ccccc3F)C[C@H]2c2ccc(OC)cc2OC)C1 ZINC000036343192 569766294 /nfs/dbraw/zinc/76/62/94/569766294.db2.gz WUDYAHKJXAZZGG-UUOWRZLLSA-N 1 2 497.567 3.796 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(OC)cc2OC)CC1 ZINC000036344178 569766861 /nfs/dbraw/zinc/76/68/61/569766861.db2.gz MANSYXFKFKZFOF-DEOSSOPVSA-N 1 2 497.567 3.796 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)cc3OC)C[C@@H]2c2ccccc2C)CC1 ZINC000036344932 569767445 /nfs/dbraw/zinc/76/74/45/569767445.db2.gz XOZFUVIXPPSKQH-RUZDIDTESA-N 1 2 493.604 3.965 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccccc2C)CC1 ZINC000036344907 569767500 /nfs/dbraw/zinc/76/75/00/569767500.db2.gz LBINNHCAUTWKON-VWLOTQADSA-N 1 2 463.578 3.956 50 0 JHAALO O=C1C[C@@H](N2CC[NH+](Cc3ccc(Cl)s3)CC2)C(=O)N1c1ccc(Br)cc1 ZINC000101076742 569781684 /nfs/dbraw/zinc/78/16/84/569781684.db2.gz ZNJKQXCLBZTHOY-MRXNPFEDSA-N 1 2 468.804 3.614 50 0 JHAALO Cc1c2cc3c(cc2oc(=O)c1CCC(=O)N1CC[NH+](Cc2ccncc2)CC1)OC(C)(C)CC3 ZINC000036359019 569772332 /nfs/dbraw/zinc/77/23/32/569772332.db2.gz XNFCLAHVKHDRSX-UHFFFAOYSA-N 1 2 475.589 3.877 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@@H+]([C@H](c2ccc(OCC)c(OC)c2)C2Sc3nc(C)nn3C2=O)C1 ZINC000036370386 569773385 /nfs/dbraw/zinc/77/33/85/569773385.db2.gz YEEAFOJBHJZCJG-QFBILLFUSA-N 1 2 474.583 3.577 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@H+]([C@H](c2ccc(OCC)c(OC)c2)C2Sc3nc(C)nn3C2=O)C1 ZINC000036370386 569773386 /nfs/dbraw/zinc/77/33/86/569773386.db2.gz YEEAFOJBHJZCJG-QFBILLFUSA-N 1 2 474.583 3.577 50 0 JHAALO Cc1cc(N2CCN(CC(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)nc(C(C)C)[nH+]1 ZINC000036452481 569776189 /nfs/dbraw/zinc/77/61/89/569776189.db2.gz JZMQONXQVGONQI-UHFFFAOYSA-N 1 2 486.620 3.599 50 0 JHAALO COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1OC ZINC000036866400 569780971 /nfs/dbraw/zinc/78/09/71/569780971.db2.gz AKBXICBPJGGMJA-UHFFFAOYSA-N 1 2 483.572 3.910 50 0 JHAALO C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)C1=O ZINC000037207189 569781716 /nfs/dbraw/zinc/78/17/16/569781716.db2.gz ZCZVSYDOHLGCSR-IZHWHUGBSA-N 1 2 464.547 3.629 50 0 JHAALO C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)C1=O ZINC000037207189 569781718 /nfs/dbraw/zinc/78/17/18/569781718.db2.gz ZCZVSYDOHLGCSR-IZHWHUGBSA-N 1 2 464.547 3.629 50 0 JHAALO CN(c1nc(N2CCOCC2)c2c([nH+]1)CCN(C(=O)c1ccc(Cl)cc1)C2)C1CCCCC1 ZINC000037580601 569796631 /nfs/dbraw/zinc/79/66/31/569796631.db2.gz KLLHGQDLNRGZDU-UHFFFAOYSA-N 1 2 470.017 3.934 50 0 JHAALO O=C(Nc1ccccc1O)C1CC[NH+]([C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1 ZINC000101490835 569799684 /nfs/dbraw/zinc/79/96/84/569799684.db2.gz XVQZBAFEAPFKOJ-SFHVURJKSA-N 1 2 462.333 3.682 50 0 JHAALO COCCOC(=O)c1sc2[nH]c(C[N@H+](C)Cc3ccc(OC(F)(F)F)cc3)nc(=O)c2c1C ZINC000040063139 569815272 /nfs/dbraw/zinc/81/52/72/569815272.db2.gz PIQHJNXBILYGMG-UHFFFAOYSA-N 1 2 485.484 3.627 50 0 JHAALO COCCOC(=O)c1sc2[nH]c(C[N@@H+](C)Cc3ccc(OC(F)(F)F)cc3)nc(=O)c2c1C ZINC000040063139 569815274 /nfs/dbraw/zinc/81/52/74/569815274.db2.gz PIQHJNXBILYGMG-UHFFFAOYSA-N 1 2 485.484 3.627 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000051318497 569851751 /nfs/dbraw/zinc/85/17/51/569851751.db2.gz DAMBAQUMKMOLNH-VWLOTQADSA-N 1 2 462.594 3.605 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCCOc2ccccc2)cn3C2CC2)CC1 ZINC000051364270 569852118 /nfs/dbraw/zinc/85/21/18/569852118.db2.gz ZPNYMHNCKQQAJJ-UHFFFAOYSA-N 1 2 479.552 3.853 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(NC(C)=O)cc2)cn3C2CC2)CC1 ZINC000051364332 569852303 /nfs/dbraw/zinc/85/23/03/569852303.db2.gz MMLPEHFGTWIOKV-UHFFFAOYSA-N 1 2 491.567 3.828 50 0 JHAALO COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccc4[nH]c(C)[nH+]c4c3)[C@H]21 ZINC000217788167 569881641 /nfs/dbraw/zinc/88/16/41/569881641.db2.gz KTOJQBPMFODGGT-VWLOTQADSA-N 1 2 497.511 3.642 50 0 biogenic JHAALO COCCCn1c(C[NH+]2CCN(c3ncccn3)CC2)csc1=Nc1cccc(Cl)c1 ZINC000252452848 570080864 /nfs/dbraw/zinc/08/08/64/570080864.db2.gz HZPFVKCNEVQWAW-UHFFFAOYSA-N 1 2 459.019 3.584 50 0 JHAALO C[C@@H]1CCC[C@H](C)[C@@]12NC(=O)N(C[N@@H+]1CCC[C@@H](c3nnc4ccc(C(F)(F)F)cn43)C1)C2=O ZINC000252457334 570081058 /nfs/dbraw/zinc/08/10/58/570081058.db2.gz ZPZUYZLSEUBPNI-IGMOGCDKSA-N 1 2 478.519 3.632 50 0 JHAALO C[C@@H]1CCC[C@H](C)[C@@]12NC(=O)N(C[N@H+]1CCC[C@@H](c3nnc4ccc(C(F)(F)F)cn43)C1)C2=O ZINC000252457334 570081060 /nfs/dbraw/zinc/08/10/60/570081060.db2.gz ZPZUYZLSEUBPNI-IGMOGCDKSA-N 1 2 478.519 3.632 50 0 JHAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccccc2F)C3)CC1)c1ccc2[nH]ccc2c1 ZINC000263615948 570172894 /nfs/dbraw/zinc/17/28/94/570172894.db2.gz GETMRIREVDJPER-VWLOTQADSA-N 1 2 474.540 3.564 50 0 JHAALO Cc1cc(C(=O)N2CCC3(C[C@@H]3C(=O)N3CC[NH+](Cc4cccc(F)c4)CC3)CC2)c(C)o1 ZINC000299765211 570174992 /nfs/dbraw/zinc/17/49/92/570174992.db2.gz KLKFOLHHFNBXGR-HSZRJFAPSA-N 1 2 453.558 3.622 50 0 JHAALO O=C([O-])CC[C@H]1C[N@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299772902 570175953 /nfs/dbraw/zinc/17/59/53/570175953.db2.gz BFSQCKUPKFCYPS-NZQKXSOJSA-N 1 2 476.543 3.978 50 0 JHAALO O=C([O-])CC[C@H]1C[N@@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299772902 570175955 /nfs/dbraw/zinc/17/59/55/570175955.db2.gz BFSQCKUPKFCYPS-NZQKXSOJSA-N 1 2 476.543 3.978 50 0 JHAALO CC1=CC(C)(C)N(C(=O)C[NH+]2CCN(c3ccccc3F)CC2)c2cc3c(cc21)OCCO3 ZINC000334161203 570184734 /nfs/dbraw/zinc/18/47/34/570184734.db2.gz WIAOQSPADRWLMR-UHFFFAOYSA-N 1 2 451.542 3.948 50 0 JHAALO COC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3)cc1)C[N@@H+](C)CC2 ZINC000003006880 194202237 /nfs/dbraw/zinc/20/22/37/194202237.db2.gz WPYVHJLTRNSAKW-UHFFFAOYSA-N 1 2 499.614 3.600 50 0 JHAALO COC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3)cc1)C[N@H+](C)CC2 ZINC000003006880 194202240 /nfs/dbraw/zinc/20/22/40/194202240.db2.gz WPYVHJLTRNSAKW-UHFFFAOYSA-N 1 2 499.614 3.600 50 0 JHAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009595889 194794582 /nfs/dbraw/zinc/79/45/82/194794582.db2.gz ZQIZWNWHJMLDLW-OAQYLSRUSA-N 1 2 495.649 3.733 50 0 JHAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009595889 194794584 /nfs/dbraw/zinc/79/45/84/194794584.db2.gz ZQIZWNWHJMLDLW-OAQYLSRUSA-N 1 2 495.649 3.733 50 0 JHAALO Cc1occc1-c1nnc(SCC(=O)N2CCN(c3cccc[nH+]3)CC2)n1Cc1ccccc1 ZINC000009952601 195034793 /nfs/dbraw/zinc/03/47/93/195034793.db2.gz UTNIPVACDXOKSV-UHFFFAOYSA-N 1 2 474.590 3.731 50 0 JHAALO COc1cc(Br)c(S(=O)(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1OC ZINC000012603050 195048073 /nfs/dbraw/zinc/04/80/73/195048073.db2.gz HUSPMALKCQGZJK-CYBMUJFWSA-N 1 2 466.357 3.692 50 0 JHAALO Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCC(C)(C)[NH+]3CCOCC3)c2)cc1C ZINC000012605343 195050516 /nfs/dbraw/zinc/05/05/16/195050516.db2.gz PDWIIJATSBZCMT-UHFFFAOYSA-N 1 2 480.030 3.598 50 0 JHAALO COc1ccc(-c2cc3ncn(CC(=O)N4CC[NH+](Cc5cccs5)CC4)c(=O)c3s2)cc1 ZINC000012759772 195110123 /nfs/dbraw/zinc/11/01/23/195110123.db2.gz JAVILHARRTZPRB-UHFFFAOYSA-N 1 2 480.615 3.540 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(-n4c(C)nc5ccccc5c4=O)cc3)CC2)cc1 ZINC000012786595 195128788 /nfs/dbraw/zinc/12/87/88/195128788.db2.gz UIJSITWPBRUXRR-UHFFFAOYSA-N 1 2 498.583 3.540 50 0 JHAALO Cc1cc(N2CCN(C(=O)c3ccccc3SCC(=O)N3CCCC3)CC2)nc(C(C)C)[nH+]1 ZINC000012794483 195134592 /nfs/dbraw/zinc/13/45/92/195134592.db2.gz BRKQWFFOYMVASW-UHFFFAOYSA-N 1 2 467.639 3.585 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3cccc(C(F)(F)F)c3)c2)CC1 ZINC000012853863 195156055 /nfs/dbraw/zinc/15/60/55/195156055.db2.gz SYYKAUMVJOMGOM-UHFFFAOYSA-N 1 2 489.947 3.615 50 0 JHAALO COc1cc(NC(=O)C[N@@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc(OC)c1 ZINC000012861665 195159528 /nfs/dbraw/zinc/15/95/28/195159528.db2.gz SYPRNQNIDLNBRB-UHFFFAOYSA-N 1 2 472.895 3.922 50 0 JHAALO COc1cc(NC(=O)C[N@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc(OC)c1 ZINC000012861665 195159531 /nfs/dbraw/zinc/15/95/31/195159531.db2.gz SYPRNQNIDLNBRB-UHFFFAOYSA-N 1 2 472.895 3.922 50 0 JHAALO O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1)c1ccccc1F ZINC000020614595 195187080 /nfs/dbraw/zinc/18/70/80/195187080.db2.gz GYCXQHIUCWPFPX-HSZRJFAPSA-N 1 2 465.500 3.987 50 0 JHAALO CCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CC(=O)Nc1ccc(Br)cc1 ZINC000020932321 195251648 /nfs/dbraw/zinc/25/16/48/195251648.db2.gz PBQJWVBVTNYDEP-IBGZPJMESA-N 1 2 491.382 3.957 50 0 JHAALO CCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CC(=O)Nc1ccc(Br)cc1 ZINC000020932321 195251650 /nfs/dbraw/zinc/25/16/50/195251650.db2.gz PBQJWVBVTNYDEP-IBGZPJMESA-N 1 2 491.382 3.957 50 0 JHAALO CCOC(=O)C[C@H]1c2cc(OCC)c(OCC)cc2CC[N@H+]1CC(=O)N1CCc2ccccc21 ZINC000020932532 195251936 /nfs/dbraw/zinc/25/19/36/195251936.db2.gz SVYKBWBQDPLLFU-QHCPKHFHSA-N 1 2 466.578 3.926 50 0 JHAALO CCOC(=O)C[C@H]1c2cc(OCC)c(OCC)cc2CC[N@@H+]1CC(=O)N1CCc2ccccc21 ZINC000020932532 195251938 /nfs/dbraw/zinc/25/19/38/195251938.db2.gz SVYKBWBQDPLLFU-QHCPKHFHSA-N 1 2 466.578 3.926 50 0 JHAALO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1ccccc1Cl)CC2 ZINC000020996167 195264587 /nfs/dbraw/zinc/26/45/87/195264587.db2.gz GYQVMIWWIRILLW-UHFFFAOYSA-N 1 2 481.980 3.507 50 0 JHAALO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1ccccc1Cl)CC2 ZINC000020996167 195264589 /nfs/dbraw/zinc/26/45/89/195264589.db2.gz GYQVMIWWIRILLW-UHFFFAOYSA-N 1 2 481.980 3.507 50 0 JHAALO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(C(=O)[C@@H](C)[NH+]2CCOCC2)C1 ZINC000020998922 195265314 /nfs/dbraw/zinc/26/53/14/195265314.db2.gz BBVAQJSOXHTUNU-GGAORHGYSA-N 1 2 471.605 3.941 50 0 JHAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000021160038 195287044 /nfs/dbraw/zinc/28/70/44/195287044.db2.gz PSUQXSUNXDUWRA-UHFFFAOYSA-N 1 2 474.605 3.975 50 0 JHAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCCN2CCCC2=O)CC1 ZINC000021160215 195287132 /nfs/dbraw/zinc/28/71/32/195287132.db2.gz WTOYVZMEROGDFY-UHFFFAOYSA-N 1 2 473.621 3.738 50 0 JHAALO O=C([C@@H]([NH2+]Cc1ccccc1S(=O)(=O)N1CCCCC1)c1ccccc1)N1CCCCC1 ZINC000057727665 195358709 /nfs/dbraw/zinc/35/87/09/195358709.db2.gz YVHXPKAFJNWOHV-DEOSSOPVSA-N 1 2 455.624 3.705 50 0 JHAALO Cc1cc(C)c(NC(=O)C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)c(C)c1 ZINC000058136507 195366005 /nfs/dbraw/zinc/36/60/05/195366005.db2.gz USYGAHHMSZLZKK-VWLOTQADSA-N 1 2 471.605 3.625 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1C[N@H+](C)Cc1ccc2c(c1)OCO2 ZINC000058170514 195370768 /nfs/dbraw/zinc/37/07/68/195370768.db2.gz NWLBFWVOYVQWSD-UHFFFAOYSA-N 1 2 470.595 3.592 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1C[N@@H+](C)Cc1ccc2c(c1)OCO2 ZINC000058170514 195370772 /nfs/dbraw/zinc/37/07/72/195370772.db2.gz NWLBFWVOYVQWSD-UHFFFAOYSA-N 1 2 470.595 3.592 50 0 JHAALO O=C(C[NH+]1CCN(c2ccccc2O)CC1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000058172355 195371234 /nfs/dbraw/zinc/37/12/34/195371234.db2.gz ULPQFQSEUIDLGA-UHFFFAOYSA-N 1 2 465.575 3.580 50 0 JHAALO CC(C)C[C@H](NC(=O)c1ccco1)c1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000014987595 519394733 /nfs/dbraw/zinc/39/47/33/519394733.db2.gz ZPZSKNHYTJSFBK-SFHVURJKSA-N 1 2 485.972 3.829 50 0 JHAALO CC(C)C[C@H](NC(=O)c1ccco1)c1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000014987595 519394742 /nfs/dbraw/zinc/39/47/42/519394742.db2.gz ZPZSKNHYTJSFBK-SFHVURJKSA-N 1 2 485.972 3.829 50 0 JHAALO CC(C)COC[C@@H](O)C[N@@H+](Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156655 519755845 /nfs/dbraw/zinc/75/58/45/519755845.db2.gz LSXLKUWNIAOKGI-IBGZPJMESA-N 1 2 455.624 3.899 50 0 JHAALO CC(C)COC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156655 519755846 /nfs/dbraw/zinc/75/58/46/519755846.db2.gz LSXLKUWNIAOKGI-IBGZPJMESA-N 1 2 455.624 3.899 50 0 JHAALO CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCC[NH+]1CCOCC1 ZINC000020411284 520293521 /nfs/dbraw/zinc/29/35/21/520293521.db2.gz ZVUHWOSJRCZGGC-KLJQYYAKSA-N 1 2 450.664 3.868 50 0 biogenic JHAALO CC[N@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1ccc(OC)c(F)c1 ZINC000009223540 520357929 /nfs/dbraw/zinc/35/79/29/520357929.db2.gz SOQPAGWRSCSDDY-UHFFFAOYSA-N 1 2 483.993 3.733 50 0 JHAALO CC[N@@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1ccc(OC)c(F)c1 ZINC000009223540 520357943 /nfs/dbraw/zinc/35/79/43/520357943.db2.gz SOQPAGWRSCSDDY-UHFFFAOYSA-N 1 2 483.993 3.733 50 0 JHAALO CCCC[NH+]1CCN(S(=O)(=O)c2c(C)nn(-c3ccc(-c4ccc(C)c(C)c4)nn3)c2C)CC1 ZINC000065138144 520589778 /nfs/dbraw/zinc/58/97/78/520589778.db2.gz FXEHHXNUUGFMMP-UHFFFAOYSA-N 1 2 482.654 3.669 50 0 JHAALO CCOc1cc(CN2CC[NH+](CC(=O)N(C)C)CC2)cc(Br)c1OCc1ccccc1 ZINC000022791366 520700976 /nfs/dbraw/zinc/70/09/76/520700976.db2.gz SCSNKWBOTWMJMV-UHFFFAOYSA-N 1 2 490.442 3.633 50 0 JHAALO CCOC(=O)[C@@H](Sc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)c1ccccc1 ZINC000021751446 521085464 /nfs/dbraw/zinc/08/54/64/521085464.db2.gz WHCFLBRHPORTRC-QFIPXVFZSA-N 1 2 467.591 3.515 50 0 JHAALO CCOC(CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1)OCC ZINC000020382691 521632288 /nfs/dbraw/zinc/63/22/88/521632288.db2.gz CFRJVQZWUSRYAU-UHFFFAOYSA-N 1 2 468.573 3.955 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)no3)sc2C)CC1 ZINC000046141338 521690658 /nfs/dbraw/zinc/69/06/58/521690658.db2.gz UELQQPAXINARRE-UHFFFAOYSA-N 1 2 452.989 3.753 50 0 JHAALO COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CC[N@H+](Cc1ccc(F)c(F)c1)CC2 ZINC000014884031 521778253 /nfs/dbraw/zinc/77/82/53/521778253.db2.gz LKERQHLOIIHLTK-UHFFFAOYSA-N 1 2 474.529 3.654 50 0 JHAALO COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CC[N@@H+](Cc1ccc(F)c(F)c1)CC2 ZINC000014884031 521778269 /nfs/dbraw/zinc/77/82/69/521778269.db2.gz LKERQHLOIIHLTK-UHFFFAOYSA-N 1 2 474.529 3.654 50 0 JHAALO COc1cc(Br)c(CC(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2F)cc1OC ZINC000012507276 522021628 /nfs/dbraw/zinc/02/16/28/522021628.db2.gz ZLBNLHANWCWJIX-FQEVSTJZSA-N 1 2 462.319 3.787 50 0 JHAALO COC[C@@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1 ZINC000036207131 522399001 /nfs/dbraw/zinc/39/90/01/522399001.db2.gz IMFQPVHZCWCMNP-SFHVURJKSA-N 1 2 465.575 3.670 50 0 JHAALO COC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1 ZINC000036207131 522399010 /nfs/dbraw/zinc/39/90/10/522399010.db2.gz IMFQPVHZCWCMNP-SFHVURJKSA-N 1 2 465.575 3.670 50 0 JHAALO CC[C@@H](c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000022718756 523129825 /nfs/dbraw/zinc/12/98/25/523129825.db2.gz XTGVCAKKNHEFPN-QHCPKHFHSA-N 1 2 494.665 3.907 50 0 JHAALO CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1 ZINC000016839162 523487233 /nfs/dbraw/zinc/48/72/33/523487233.db2.gz GFQCWCUXJPJFLL-UHFFFAOYSA-N 1 2 475.980 3.770 50 0 JHAALO CCc1ccc(CNc2cc(C(=O)NCc3cn4ccccc4[nH+]3)cc(S(=O)(=O)NC(C)C)c2)o1 ZINC000014747166 523947872 /nfs/dbraw/zinc/94/78/72/523947872.db2.gz VLNJZMWOFOWVJF-UHFFFAOYSA-N 1 2 495.605 3.719 50 0 JHAALO Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)[N@@H+]2CCCN(CC(=O)NC(C)(C)C)CC2)c1 ZINC000022801798 524152993 /nfs/dbraw/zinc/15/29/93/524152993.db2.gz STPMJODYVSYLJI-RUZDIDTESA-N 1 2 450.627 3.906 50 0 JHAALO Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)[N@H+]2CCCN(CC(=O)NC(C)(C)C)CC2)c1 ZINC000022801798 524152997 /nfs/dbraw/zinc/15/29/97/524152997.db2.gz STPMJODYVSYLJI-RUZDIDTESA-N 1 2 450.627 3.906 50 0 JHAALO COc1ccccc1CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2C)CC1 ZINC000036255720 524418566 /nfs/dbraw/zinc/41/85/66/524418566.db2.gz QNWRZUDFEOFSEV-AREMUKBSSA-N 1 2 463.622 3.679 50 0 JHAALO COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)c(OC)c1 ZINC000022766745 524459059 /nfs/dbraw/zinc/45/90/59/524459059.db2.gz OUBKGXICWCIUMW-QFIPXVFZSA-N 1 2 465.575 3.620 50 0 JHAALO COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)c(OC)c1 ZINC000022766745 524459065 /nfs/dbraw/zinc/45/90/65/524459065.db2.gz OUBKGXICWCIUMW-QFIPXVFZSA-N 1 2 465.575 3.620 50 0 JHAALO Cc1ccc(CNC(=O)[C@@H]2C[C@H](n3cnnn3)C[N@@H+]2Cc2ccc(OCc3ccccc3)cc2)cc1 ZINC000014960910 524543208 /nfs/dbraw/zinc/54/32/08/524543208.db2.gz SMJUCCFPUCTZDN-BDYUSTAISA-N 1 2 482.588 3.693 50 0 JHAALO Cc1ccc(CNC(=O)[C@@H]2C[C@H](n3cnnn3)C[N@H+]2Cc2ccc(OCc3ccccc3)cc2)cc1 ZINC000014960910 524543212 /nfs/dbraw/zinc/54/32/12/524543212.db2.gz SMJUCCFPUCTZDN-BDYUSTAISA-N 1 2 482.588 3.693 50 0 JHAALO Cc1cc(O)c([C@H](c2ccccn2)[NH+]2CCN(c3ccccc3F)CC2)c(=O)n1Cc1ccco1 ZINC000022698295 525324708 /nfs/dbraw/zinc/32/47/08/525324708.db2.gz BHKNPXYWSASGLU-SANMLTNESA-N 1 2 474.536 3.949 50 0 JHAALO Cc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020441824 525576492 /nfs/dbraw/zinc/57/64/92/525576492.db2.gz XVMIBNNNJRSMHZ-RUZDIDTESA-N 1 2 493.629 3.561 50 0 JHAALO Cc1c(C(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)sc2nc3n(c(=O)c12)CCCCC3 ZINC000016103600 525585296 /nfs/dbraw/zinc/58/52/96/525585296.db2.gz DENZCXOQYOUCCU-UHFFFAOYSA-N 1 2 480.638 3.677 50 0 JHAALO COc1cccc(C[N@@H+]2CCc3nc(SCC(=O)Nc4ccc(C(C)=O)cc4)[nH]c(=O)c3C2)c1 ZINC000033028779 525955820 /nfs/dbraw/zinc/95/58/20/525955820.db2.gz ZUSURVMPGLETON-UHFFFAOYSA-N 1 2 478.574 3.683 50 0 JHAALO COc1cccc(C[N@H+]2CCc3nc(SCC(=O)Nc4ccc(C(C)=O)cc4)[nH]c(=O)c3C2)c1 ZINC000033028779 525955832 /nfs/dbraw/zinc/95/58/32/525955832.db2.gz ZUSURVMPGLETON-UHFFFAOYSA-N 1 2 478.574 3.683 50 0 JHAALO O=C(NCC[NH+]1CCOCC1)c1cccc([C@H]2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)c1 ZINC000033035432 526320974 /nfs/dbraw/zinc/32/09/74/526320974.db2.gz IWFXFWAAEKCGMW-NRFANRHFSA-N 1 2 471.001 3.814 50 0 JHAALO O=C(NCc1ccc(COCC(F)(F)F)cc1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000022431746 526658181 /nfs/dbraw/zinc/65/81/81/526658181.db2.gz CGVBCIYJMKYQDI-UHFFFAOYSA-N 1 2 451.489 3.597 50 0 JHAALO Cc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000033698936 526729622 /nfs/dbraw/zinc/72/96/22/526729622.db2.gz BRUQCTXNLPYKMK-UHFFFAOYSA-N 1 2 456.999 3.849 50 0 JHAALO O=C(c1cnc(N2CCCCC2)c2ccccc12)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000033073163 526873924 /nfs/dbraw/zinc/87/39/24/526873924.db2.gz PJQDVHZTRBNDSE-UHFFFAOYSA-N 1 2 458.562 3.912 50 0 JHAALO Cc1sc(NS(=O)(=O)c2ccc(Cl)cc2)nc1C(=O)NC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000043746879 526884702 /nfs/dbraw/zinc/88/47/02/526884702.db2.gz HZXSYXJULHJHAR-YJBOKZPZSA-N 1 2 483.059 3.900 50 0 JHAALO Cc1sc(NS(=O)(=O)c2ccc(Cl)cc2)nc1C(=O)NC[C@@H]1CCC[N@H+]2CCCC[C@@H]12 ZINC000043746879 526884709 /nfs/dbraw/zinc/88/47/09/526884709.db2.gz HZXSYXJULHJHAR-YJBOKZPZSA-N 1 2 483.059 3.900 50 0 JHAALO O=C1C[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Oc2ccccc2)cc1 ZINC000022801647 527027919 /nfs/dbraw/zinc/02/79/19/527027919.db2.gz BCDAGBOBYRSDEX-DEOSSOPVSA-N 1 2 485.540 3.657 50 0 JHAALO O=S(=O)(c1nc(-c2cccs2)oc1NCCCn1cc[nH+]c1)c1ccc2c(c1)OCCO2 ZINC000013731197 527296665 /nfs/dbraw/zinc/29/66/65/527296665.db2.gz MPOQOPOCVHQAEX-UHFFFAOYSA-N 1 2 472.548 3.706 50 0 JHAALO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1CN(C[C@@H](O)C[NH+]1CCOCC1)C1CC1 ZINC000036304848 527549043 /nfs/dbraw/zinc/54/90/43/527549043.db2.gz QGPPVVJYPAKKIB-VWLOTQADSA-N 1 2 476.621 3.939 50 0 JHAALO CC[N@H+](CCCNC(=O)CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)c1cccc(C)c1 ZINC000002975209 554414806 /nfs/dbraw/zinc/41/48/06/554414806.db2.gz CZKPJIIKPSTQKM-UHFFFAOYSA-N 1 2 482.606 3.909 50 0 JHAALO CC[N@@H+](CCCNC(=O)CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)c1cccc(C)c1 ZINC000002975209 554414812 /nfs/dbraw/zinc/41/48/12/554414812.db2.gz CZKPJIIKPSTQKM-UHFFFAOYSA-N 1 2 482.606 3.909 50 0 JHAALO Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000006577611 554553256 /nfs/dbraw/zinc/55/32/56/554553256.db2.gz WNYDDIMSDNJNSC-UHFFFAOYSA-N 1 2 458.541 3.829 50 0 aggregator JHAALO O=C(NCCCn1cc[nH+]c1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1 ZINC000008738087 554639523 /nfs/dbraw/zinc/63/95/23/554639523.db2.gz ORXYPNLWSKFDJR-HMMYKYKNSA-N 1 2 453.340 3.623 50 0 JHAALO C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008740287 554642447 /nfs/dbraw/zinc/64/24/47/554642447.db2.gz WVKNKNKVHAFAEV-JCFKMHHOSA-N 1 2 478.637 3.768 50 0 biogenic JHAALO C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008740287 554642448 /nfs/dbraw/zinc/64/24/48/554642448.db2.gz WVKNKNKVHAFAEV-JCFKMHHOSA-N 1 2 478.637 3.768 50 0 biogenic JHAALO CCOc1ccc(C(=O)N[C@H](C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(F)cc2)C(C)C)cc1 ZINC000008824974 554712587 /nfs/dbraw/zinc/71/25/87/554712587.db2.gz DGBSADCGXFRZNB-VXKWHMMOSA-N 1 2 452.530 3.618 50 0 JHAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 ZINC000008830512 554720330 /nfs/dbraw/zinc/72/03/30/554720330.db2.gz YKZQVAYDLZPXHT-UHFFFAOYSA-N 1 2 453.911 3.606 50 0 JHAALO COc1ccc(CN2C(SCc3ccccc3Cl)=[NH+][C@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000008991484 554852567 /nfs/dbraw/zinc/85/25/67/554852567.db2.gz OFHRDHVLNFOBBR-ZWKOTPCHSA-N 1 2 467.012 3.628 50 0 JHAALO Cc1cc(N2CCN(C(=O)COc3ccc(F)cc3Br)CC2)nc(C(C)C)[nH+]1 ZINC000009112161 554899687 /nfs/dbraw/zinc/89/96/87/554899687.db2.gz XDYALEJXHWSAHO-UHFFFAOYSA-N 1 2 451.340 3.538 50 0 JHAALO CCCCn1c(SCC(=O)NC(=O)c2ccc(OC(F)F)cc2)nnc1[C@H](CC)[NH+](C)C ZINC000009119677 554911149 /nfs/dbraw/zinc/91/11/49/554911149.db2.gz PSZNZPWKRQAKJN-INIZCTEOSA-N 1 2 469.558 3.741 50 0 JHAALO C[C@H](c1nnc(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009208712 554977018 /nfs/dbraw/zinc/97/70/18/554977018.db2.gz RUEPKGZMZGQDBI-MRXNPFEDSA-N 1 2 482.585 3.887 50 0 JHAALO Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000009253575 555028872 /nfs/dbraw/zinc/02/88/72/555028872.db2.gz SYLMCOQTBBEVBC-UHFFFAOYSA-N 1 2 464.957 3.659 50 0 JHAALO C[C@H](c1nnc(SCn2nnc3ccccc3c2=O)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009285786 555060089 /nfs/dbraw/zinc/06/00/89/555060089.db2.gz FMWQSQYINLNSCP-MRXNPFEDSA-N 1 2 465.558 3.808 50 0 JHAALO CC[N@H+](CCCNC(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1)c1ccccc1 ZINC000009405513 555164679 /nfs/dbraw/zinc/16/46/79/555164679.db2.gz FFKNGVDVBMADJW-UHFFFAOYSA-N 1 2 463.582 3.994 50 0 JHAALO CC[N@@H+](CCCNC(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1)c1ccccc1 ZINC000009405513 555164682 /nfs/dbraw/zinc/16/46/82/555164682.db2.gz FFKNGVDVBMADJW-UHFFFAOYSA-N 1 2 463.582 3.994 50 0 JHAALO C[C@@H]1CN(C(=O)N2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c2cc(Cl)ccc2O1 ZINC000009405808 555165043 /nfs/dbraw/zinc/16/50/43/555165043.db2.gz DRKBPQUCJDBABG-GOSISDBHSA-N 1 2 484.000 3.503 50 0 JHAALO CCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CC[NH+](CC)CC3)cc21 ZINC000009435901 555207623 /nfs/dbraw/zinc/20/76/23/555207623.db2.gz FAOXDLGUYBCDCT-UHFFFAOYSA-N 1 2 477.989 3.789 50 0 JHAALO O=C(C[N@@H+]1CCC[C@@H](c2nc3ccccc3s2)C1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000013165322 555368762 /nfs/dbraw/zinc/36/87/62/555368762.db2.gz YQQSCSSZPFGXNC-NHCUHLMSSA-N 1 2 483.659 3.692 50 0 JHAALO O=C(C[N@H+]1CCC[C@@H](c2nc3ccccc3s2)C1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000013165322 555368765 /nfs/dbraw/zinc/36/87/65/555368765.db2.gz YQQSCSSZPFGXNC-NHCUHLMSSA-N 1 2 483.659 3.692 50 0 JHAALO C[C@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)N1CC(=O)Nc2ccccc21 ZINC000009596268 555412680 /nfs/dbraw/zinc/41/26/80/555412680.db2.gz SGNUHVVLWFRGIU-KRWDZBQOSA-N 1 2 494.596 3.858 50 0 JHAALO CC[N@H+](CCCNC(=O)CCc1nnc2c(=O)n(-c3cc(C)cc(C)c3)ccn12)c1cccc(C)c1 ZINC000009688340 555415429 /nfs/dbraw/zinc/41/54/29/555415429.db2.gz OGHRZBHKBLRJED-UHFFFAOYSA-N 1 2 486.620 3.771 50 0 JHAALO CC[N@@H+](CCCNC(=O)CCc1nnc2c(=O)n(-c3cc(C)cc(C)c3)ccn12)c1cccc(C)c1 ZINC000009688340 555415434 /nfs/dbraw/zinc/41/54/34/555415434.db2.gz OGHRZBHKBLRJED-UHFFFAOYSA-N 1 2 486.620 3.771 50 0 JHAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1C ZINC000009604301 555431144 /nfs/dbraw/zinc/43/11/44/555431144.db2.gz VCHJPJVLSSHKAE-UHFFFAOYSA-N 1 2 462.575 3.562 50 0 JHAALO C[NH+](C)CCN(C(=O)CS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(cc(F)cc2F)s1 ZINC000009707970 555432138 /nfs/dbraw/zinc/43/21/38/555432138.db2.gz ZPFGYEFSCDRHLW-UHFFFAOYSA-N 1 2 473.954 3.596 50 0 JHAALO Cc1ccc2sc(N(CC[NH+](C)C)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc2c1C ZINC000009708002 555432474 /nfs/dbraw/zinc/43/24/74/555432474.db2.gz AELBATTUDKTAPY-UHFFFAOYSA-N 1 2 463.600 3.811 50 0 JHAALO C[C@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009713300 555439050 /nfs/dbraw/zinc/43/90/50/555439050.db2.gz YURYOQVFUWKCQP-ZPBCLNFZSA-N 1 2 464.591 3.762 50 0 JHAALO CCn1c(C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000009728999 555463524 /nfs/dbraw/zinc/46/35/24/555463524.db2.gz UWXIZZGBUOVSAN-QGZVFWFLSA-N 1 2 462.641 3.549 50 0 JHAALO CCn1c(C[N@H+](Cc2cccs2)C[C@H]2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000009728999 555463527 /nfs/dbraw/zinc/46/35/27/555463527.db2.gz UWXIZZGBUOVSAN-QGZVFWFLSA-N 1 2 462.641 3.549 50 0 JHAALO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000009729566 555464314 /nfs/dbraw/zinc/46/43/14/555464314.db2.gz QJYUVGWUEFOKIY-HUUCEWRRSA-N 1 2 471.558 3.555 50 0 JHAALO Cc1cc(N2CCN(CN3C(=O)N[C@@](C)(c4cccc5ccccc54)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000009781865 555502372 /nfs/dbraw/zinc/50/23/72/555502372.db2.gz YGNPOVHJHJSNMV-MHZLTWQESA-N 1 2 472.593 3.608 50 0 JHAALO Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(F)cc1)N(CCC[NH+]1CCOCC1)C3=O ZINC000019861555 555520197 /nfs/dbraw/zinc/52/01/97/555520197.db2.gz BLFKFRVVBXXCJU-QHCPKHFHSA-N 1 2 450.510 3.816 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1cccc2Cl ZINC000013816086 555629275 /nfs/dbraw/zinc/62/92/75/555629275.db2.gz BEQOXGCSKKKBTA-UNKHORCTSA-N 1 2 486.355 3.742 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2c1cccc2Cl ZINC000013816086 555629277 /nfs/dbraw/zinc/62/92/77/555629277.db2.gz BEQOXGCSKKKBTA-UNKHORCTSA-N 1 2 486.355 3.742 50 0 JHAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1 ZINC000014190127 555728722 /nfs/dbraw/zinc/72/87/22/555728722.db2.gz RBHZYQWOEGSZKI-UPVQGACJSA-N 1 2 470.013 3.690 50 0 JHAALO CCOC(=O)C1C(C[N@H+](Cc2ccco2)C2CCCC2)=NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020284017 555753522 /nfs/dbraw/zinc/75/35/22/555753522.db2.gz ISDIKRADOJLYJB-HSZRJFAPSA-N 1 2 483.565 3.913 50 0 JHAALO CCOC(=O)C1C(C[N@@H+](Cc2ccco2)C2CCCC2)=NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020284017 555753524 /nfs/dbraw/zinc/75/35/24/555753524.db2.gz ISDIKRADOJLYJB-HSZRJFAPSA-N 1 2 483.565 3.913 50 0 JHAALO COC(=O)c1c2c(sc1NC(=S)N1CC[NH+](Cc3c(C)nn(C)c3C)CC1)C[C@H](C)CC2 ZINC000020294218 555762973 /nfs/dbraw/zinc/76/29/73/555762973.db2.gz BWLIODPAFBFNOE-CQSZACIVSA-N 1 2 475.684 3.524 50 0 JHAALO COc1ccccc1[C@@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)[NH+]1CCN(c2ccccn2)CC1 ZINC000015017760 555859013 /nfs/dbraw/zinc/85/90/13/555859013.db2.gz JYXMDXDJCVFHGL-AHKZPQOWSA-N 1 2 456.546 3.679 50 0 JHAALO C[C@@H](Sc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)C(=O)N1c2ccccc2C[C@@H]1C ZINC000022055961 555867226 /nfs/dbraw/zinc/86/72/26/555867226.db2.gz BQPXRLGVMFDACS-VQTJNVASSA-N 1 2 492.645 3.577 50 0 JHAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)Nc4cccc(C)c4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414876 555906609 /nfs/dbraw/zinc/90/66/09/555906609.db2.gz JEPLCOPHGYCLII-HSZRJFAPSA-N 1 2 498.543 3.538 50 0 biogenic JHAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)Nc4cccc(C)c4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414876 555906613 /nfs/dbraw/zinc/90/66/13/555906613.db2.gz JEPLCOPHGYCLII-HSZRJFAPSA-N 1 2 498.543 3.538 50 0 biogenic JHAALO COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)C[N@H+](C)Cc1ccc2c(c1)OCO2 ZINC000015521216 555913081 /nfs/dbraw/zinc/91/30/81/555913081.db2.gz OHGAQMYMKXYVDL-UHFFFAOYSA-N 1 2 477.517 3.755 50 0 JHAALO COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)C[N@@H+](C)Cc1ccc2c(c1)OCO2 ZINC000015521216 555913086 /nfs/dbraw/zinc/91/30/86/555913086.db2.gz OHGAQMYMKXYVDL-UHFFFAOYSA-N 1 2 477.517 3.755 50 0 JHAALO COc1ccc(-c2noc(CCC(=O)Nc3nc(C[NH+]4CCCCC4)cs3)n2)cc1OC ZINC000022290255 555918242 /nfs/dbraw/zinc/91/82/42/555918242.db2.gz OISARNZYXAVJCU-UHFFFAOYSA-N 1 2 457.556 3.768 50 0 JHAALO CC(C)C[C@H](C(=O)Nc1nc(C[NH+]2CCC(C)CC2)cs1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000022291629 555918246 /nfs/dbraw/zinc/91/82/46/555918246.db2.gz OELDJCGYYNBXMI-HSALFYBXSA-N 1 2 458.628 3.679 50 0 JHAALO CCc1nc2n(n1)C(=O)C([C@H](c1cccc(Br)c1)N1CC[NH+](CC)CC1)S2 ZINC000022854441 555960917 /nfs/dbraw/zinc/96/09/17/555960917.db2.gz MUVDNQMRRWRROY-INIZCTEOSA-N 1 2 450.406 3.548 50 0 JHAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(OC)cc1)N1CC[NH+](Cc3ccccc3)CC1)S2 ZINC000022854733 555961169 /nfs/dbraw/zinc/96/11/69/555961169.db2.gz HZWWMMFBZHCPGQ-JOCHJYFZSA-N 1 2 463.607 3.975 50 0 JHAALO O=S(=O)(NC[C@H](c1cccs1)[N@@H+]1CCc2ccccc2C1)c1ccc2c(c1)OCCO2 ZINC000022908002 555965235 /nfs/dbraw/zinc/96/52/35/555965235.db2.gz CUEAHYXGHKZGIB-HXUWFJFHSA-N 1 2 456.589 3.597 50 0 JHAALO O=S(=O)(NC[C@H](c1cccs1)[N@H+]1CCc2ccccc2C1)c1ccc2c(c1)OCCO2 ZINC000022908002 555965236 /nfs/dbraw/zinc/96/52/36/555965236.db2.gz CUEAHYXGHKZGIB-HXUWFJFHSA-N 1 2 456.589 3.597 50 0 JHAALO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccc3F)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 ZINC000022909926 555967603 /nfs/dbraw/zinc/96/76/03/555967603.db2.gz GVFFMJWHNQICHQ-VWLOTQADSA-N 1 2 480.584 3.547 50 0 JHAALO COc1ccc(N(Cc2cc(C[NH+]3CCOCC3)cs2)S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000015730210 555971966 /nfs/dbraw/zinc/97/19/66/555971966.db2.gz BNCKBUUNZZFIGO-UHFFFAOYSA-N 1 2 488.631 3.993 50 0 JHAALO O=C(CN1CC[NH+](Cc2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)CC1)NC1CC1 ZINC000022918864 555972764 /nfs/dbraw/zinc/97/27/64/555972764.db2.gz DJWCFCTVTANRSH-UHFFFAOYSA-N 1 2 464.013 3.648 50 0 JHAALO O=C(C[NH+]1CCN(Cc2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)CC1)NC1CC1 ZINC000022918864 555972767 /nfs/dbraw/zinc/97/27/67/555972767.db2.gz DJWCFCTVTANRSH-UHFFFAOYSA-N 1 2 464.013 3.648 50 0 JHAALO Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)c2)on1 ZINC000015731008 555973586 /nfs/dbraw/zinc/97/35/86/555973586.db2.gz PJELQILUIVZHAI-UHFFFAOYSA-N 1 2 472.586 3.588 50 0 JHAALO COc1ccc(CN2CC[NH+](CC(=O)N(Cc3ccccc3)[C@@H](C)C3CC3)CC2)c(OC)c1OC ZINC000022932145 555984797 /nfs/dbraw/zinc/98/47/97/555984797.db2.gz NHGLKTSCIAUORV-NRFANRHFSA-N 1 2 481.637 3.657 50 0 JHAALO Cc1oc(-c2ccc(C(=O)NCc3ccccc3)cc2)nc1C[NH+]1CCN(c2ncccn2)CC1 ZINC000015774917 555992978 /nfs/dbraw/zinc/99/29/78/555992978.db2.gz XVAUIGCHRNAFNL-UHFFFAOYSA-N 1 2 468.561 3.692 50 0 JHAALO CCc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)sc2c1 ZINC000022997597 555997339 /nfs/dbraw/zinc/99/73/39/555997339.db2.gz QWPDCMVKBBRBLY-UHFFFAOYSA-N 1 2 467.591 3.999 50 0 JHAALO COc1ccc(NC(=O)c2ccc(NC(=O)C[N@H+](C)Cc3ccccc3N3CCOCC3)cc2)cc1 ZINC000012533979 556006043 /nfs/dbraw/zinc/00/60/43/556006043.db2.gz XEGXCZAEPOBYHF-UHFFFAOYSA-N 1 2 488.588 3.855 50 0 JHAALO COc1ccc(NC(=O)c2ccc(NC(=O)C[N@@H+](C)Cc3ccccc3N3CCOCC3)cc2)cc1 ZINC000012533979 556006046 /nfs/dbraw/zinc/00/60/46/556006046.db2.gz XEGXCZAEPOBYHF-UHFFFAOYSA-N 1 2 488.588 3.855 50 0 JHAALO COc1ccc([C@@H](NC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)c2[nH+]ccn2C)cc1 ZINC000012547223 556024042 /nfs/dbraw/zinc/02/40/42/556024042.db2.gz YRCXRCPYONGJJX-OAQYLSRUSA-N 1 2 450.539 3.973 50 0 JHAALO C[N@@H+](Cc1ccc(Cl)s1)Cn1c2cc(S(=O)(=O)N3CCOCC3)ccc2oc1=S ZINC000012553589 556037251 /nfs/dbraw/zinc/03/72/51/556037251.db2.gz OTLHYYJLMVTFBX-UHFFFAOYSA-N 1 2 474.029 3.789 50 0 JHAALO C[N@H+](Cc1ccc(Cl)s1)Cn1c2cc(S(=O)(=O)N3CCOCC3)ccc2oc1=S ZINC000012553589 556037253 /nfs/dbraw/zinc/03/72/53/556037253.db2.gz OTLHYYJLMVTFBX-UHFFFAOYSA-N 1 2 474.029 3.789 50 0 JHAALO O=C(c1nc2ccccc2[nH]1)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000023339069 556047761 /nfs/dbraw/zinc/04/77/61/556047761.db2.gz OAKSAZIUYIRTSJ-MFJULSPGSA-N 1 2 483.616 3.663 50 0 JHAALO CC(=O)N[C@@H](CC(C)C)C(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4cccs4)n3)c2)CC1 ZINC000023431450 556055947 /nfs/dbraw/zinc/05/59/47/556055947.db2.gz UWBFQBRLENFZCA-NRFANRHFSA-N 1 2 481.622 3.660 50 0 JHAALO Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc4c(s3)C[N@H+](C)CC4)c2)cc1 ZINC000023608094 556080241 /nfs/dbraw/zinc/08/02/41/556080241.db2.gz REOKWXGWMWWGIN-UHFFFAOYSA-N 1 2 456.593 3.517 50 0 JHAALO Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc4c(s3)C[N@@H+](C)CC4)c2)cc1 ZINC000023608094 556080244 /nfs/dbraw/zinc/08/02/44/556080244.db2.gz REOKWXGWMWWGIN-UHFFFAOYSA-N 1 2 456.593 3.517 50 0 JHAALO COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccco2)[NH+](C)C)c1 ZINC000012858085 556118758 /nfs/dbraw/zinc/11/87/58/556118758.db2.gz JFRLLLPJLSNFEU-LJQANCHMSA-N 1 2 477.970 3.775 50 0 JHAALO C[NH+](C)Cc1ccccc1CNC(=O)c1ccc2c(c1)[nH]c(=S)n(CCc1ccccc1)c2=O ZINC000024084598 556120687 /nfs/dbraw/zinc/12/06/87/556120687.db2.gz IOTAOVJLYYGMRY-UHFFFAOYSA-N 1 2 472.614 3.920 50 0 JHAALO CSc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000024193063 556126389 /nfs/dbraw/zinc/12/63/89/556126389.db2.gz ZQXWBZJHIQHRJY-QFIPXVFZSA-N 1 2 450.560 3.782 50 0 JHAALO Cc1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)cc1S(=O)(=O)N(C)C ZINC000012911273 556130167 /nfs/dbraw/zinc/13/01/67/556130167.db2.gz DDUMSBJFOMGEQF-QFIPXVFZSA-N 1 2 475.661 3.955 50 0 JHAALO Cc1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccs2)cc1S(=O)(=O)N(C)C ZINC000012911273 556130171 /nfs/dbraw/zinc/13/01/71/556130171.db2.gz DDUMSBJFOMGEQF-QFIPXVFZSA-N 1 2 475.661 3.955 50 0 JHAALO Cc1cc(=O)c(C(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2)nn1-c1ccccc1C(F)(F)F ZINC000024508654 556133105 /nfs/dbraw/zinc/13/31/05/556133105.db2.gz IVGBULZWAYIYKI-FQEVSTJZSA-N 1 2 467.451 3.813 50 0 JHAALO CCCN1C(=O)C(c2c(C)[nH]n(-c3ccc(Cl)c(Cl)c3)c2=O)=C([n+]2cccc(C)c2)C1=O ZINC000016571027 556143327 /nfs/dbraw/zinc/14/33/27/556143327.db2.gz OFMHPPSMSROPDE-UHFFFAOYSA-O 1 2 472.352 3.936 50 0 JHAALO Cc1cc(S(N)(=O)=O)cc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)c1C ZINC000012926065 556144286 /nfs/dbraw/zinc/14/42/86/556144286.db2.gz GDHULPHBQJTKQG-QHCPKHFHSA-N 1 2 455.605 3.599 50 0 JHAALO Cc1cc(S(N)(=O)=O)cc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)c1C ZINC000012926065 556144289 /nfs/dbraw/zinc/14/42/89/556144289.db2.gz GDHULPHBQJTKQG-QHCPKHFHSA-N 1 2 455.605 3.599 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(NC(=O)Cc3coc4cc5c(cc34)CCC5)c2)CC1 ZINC000012928900 556146361 /nfs/dbraw/zinc/14/63/61/556146361.db2.gz NNTFODXQSMJPFD-UHFFFAOYSA-N 1 2 488.009 3.692 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3coc4cc(C)c(C)cc34)cc2)CC1 ZINC000024716025 556146842 /nfs/dbraw/zinc/14/68/42/556146842.db2.gz FFAUIRXAMQKHPE-UHFFFAOYSA-N 1 2 455.580 3.557 50 0 JHAALO CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C[NH+]2CCC([C@@H](O)c3ccccc3)CC2)c1 ZINC000012977437 556170323 /nfs/dbraw/zinc/17/03/23/556170323.db2.gz YIVSOOGKLBTWBQ-MHZLTWQESA-N 1 2 493.629 3.896 50 0 JHAALO CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C[NH+]2CCC([C@H](O)c3ccccc3)CC2)c1 ZINC000012977438 556170343 /nfs/dbraw/zinc/17/03/43/556170343.db2.gz YIVSOOGKLBTWBQ-HHHXNRCGSA-N 1 2 493.629 3.896 50 0 JHAALO C[C@@H](NC(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1ccc2c(c1)OCCO2 ZINC000024989302 556170473 /nfs/dbraw/zinc/17/04/73/556170473.db2.gz BZQUCLHVZPIKPF-HZPDHXFCSA-N 1 2 485.585 3.770 50 0 JHAALO COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1C1CC1 ZINC000025061852 556177395 /nfs/dbraw/zinc/17/73/95/556177395.db2.gz YZANEQXDPXIGQI-DEOSSOPVSA-N 1 2 489.663 3.879 50 0 JHAALO COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@H+]1CCc2sccc2[C@@H]1C1CC1 ZINC000025061852 556177399 /nfs/dbraw/zinc/17/73/99/556177399.db2.gz YZANEQXDPXIGQI-DEOSSOPVSA-N 1 2 489.663 3.879 50 0 JHAALO C[C@H](c1ccccc1)[NH+]1CCN(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)CC1 ZINC000025064719 556178100 /nfs/dbraw/zinc/17/81/00/556178100.db2.gz DCMQJRSNPYJYIQ-JOCHJYFZSA-N 1 2 490.677 3.861 50 0 JHAALO O=C(COc1ccc(Br)cc1Br)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000012986972 556180789 /nfs/dbraw/zinc/18/07/89/556180789.db2.gz VPVSGVXQPMYTRO-GOSISDBHSA-N 1 2 498.215 3.780 50 0 JHAALO Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000012995465 556188130 /nfs/dbraw/zinc/18/81/30/556188130.db2.gz ZGJWNJVTOLUZTB-UHFFFAOYSA-N 1 2 457.578 3.655 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H](C)c3ccccc3Cl)c2)CC1 ZINC000013004003 556196315 /nfs/dbraw/zinc/19/63/15/556196315.db2.gz UFBFXHOIUJRKMG-HNNXBMFYSA-N 1 2 470.422 3.811 50 0 JHAALO CC(=O)c1ccc(OC[C@H](O)C[NH+]2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1 ZINC000025306885 556207953 /nfs/dbraw/zinc/20/79/53/556207953.db2.gz DGUQJPHTKUJUPK-HSZRJFAPSA-N 1 2 451.592 3.570 50 0 JHAALO COc1cn(CC(=O)Nc2ccc(C)c(Cl)c2)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000017120731 556219329 /nfs/dbraw/zinc/21/93/29/556219329.db2.gz BMTIRZCXUKMEAP-UHFFFAOYSA-N 1 2 498.986 3.919 50 0 JHAALO O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000013029199 556223650 /nfs/dbraw/zinc/22/36/50/556223650.db2.gz NOXPGEOGVAIFLF-UHFFFAOYSA-N 1 2 453.546 3.771 50 0 JHAALO C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000025584950 556226485 /nfs/dbraw/zinc/22/64/85/556226485.db2.gz PRHSCXKWYMWLAS-VXKWHMMOSA-N 1 2 479.621 3.617 50 0 JHAALO Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)Sc2[nH+]cnc3c2cnn3-c2ccccc2)cc1 ZINC000013037884 556233350 /nfs/dbraw/zinc/23/33/50/556233350.db2.gz KTPVSQUPSQCTHU-QGZVFWFLSA-N 1 2 460.563 3.702 50 0 JHAALO Cc1cccc(N2CC[NH+](CC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)CC2)c1C ZINC000013039174 556239428 /nfs/dbraw/zinc/23/94/28/556239428.db2.gz DAZDEWAJMNUEJJ-UHFFFAOYSA-N 1 2 458.488 3.664 50 0 JHAALO COc1ccc(CCNC(=O)c2ccccc2NC(=O)C[NH+]2CCN(c3ccccc3C)CC2)cc1 ZINC000013057025 556252041 /nfs/dbraw/zinc/25/20/41/556252041.db2.gz XEYLBFWNOKGPIV-UHFFFAOYSA-N 1 2 486.616 3.737 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000013058080 556253218 /nfs/dbraw/zinc/25/32/18/556253218.db2.gz YVJVJSBTQZMYHR-UHFFFAOYSA-N 1 2 470.620 3.512 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000013058080 556253222 /nfs/dbraw/zinc/25/32/22/556253222.db2.gz YVJVJSBTQZMYHR-UHFFFAOYSA-N 1 2 470.620 3.512 50 0 JHAALO Cc1cccc(N2CC[NH+](CN3C(=O)N[C@](C)(c4cccc(Br)c4)C3=O)CC2)c1C ZINC000013097790 556295047 /nfs/dbraw/zinc/29/50/47/556295047.db2.gz MZVZGWWCCDUXFG-HSZRJFAPSA-N 1 2 471.399 3.613 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)NCc1ccc3c(c1)OCO3)CC2 ZINC000013119804 556331903 /nfs/dbraw/zinc/33/19/03/556331903.db2.gz CZVSCDKBRXRZJM-MHZLTWQESA-N 1 2 460.530 3.696 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)NCc1ccc3c(c1)OCO3)CC2 ZINC000013119804 556331906 /nfs/dbraw/zinc/33/19/06/556331906.db2.gz CZVSCDKBRXRZJM-MHZLTWQESA-N 1 2 460.530 3.696 50 0 JHAALO O=C(CCNC(=O)c1ccc(Cl)cc1)N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000028664669 556339423 /nfs/dbraw/zinc/33/94/23/556339423.db2.gz AAMBNVSHCUPUDT-UHFFFAOYSA-N 1 2 453.892 3.823 50 0 JHAALO COc1ccc(-c2nnc(SCC(=O)NCc3ccccc3C[NH+]3CCOCC3)n2C(C)C)cc1 ZINC000029808818 556358037 /nfs/dbraw/zinc/35/80/37/556358037.db2.gz NJPXPEXMWVAYGZ-UHFFFAOYSA-N 1 2 495.649 3.775 50 0 JHAALO COc1cc(Br)c(CN2CC[NH+](Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1OC ZINC000019789349 556370046 /nfs/dbraw/zinc/37/00/46/556370046.db2.gz KURQYMCELUDPBS-UHFFFAOYSA-N 1 2 495.414 3.810 50 0 JHAALO C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)C(=O)NC(=O)NC1CCCCC1 ZINC000032708118 556472892 /nfs/dbraw/zinc/47/28/92/556472892.db2.gz CLILEYKUAHGZNW-LJQANCHMSA-N 1 2 484.670 3.951 50 0 JHAALO O=C(CCn1cc[nH+]c1)Nc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Br)C2)c1 ZINC000032935152 556550428 /nfs/dbraw/zinc/55/04/28/556550428.db2.gz PRUDKKXRFUDJQI-MRXNPFEDSA-N 1 2 496.365 3.666 50 0 JHAALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[N@@H+]1CCN(c2cccc(OC)c2)[C@@H](C)C1 ZINC000057050821 569594097 /nfs/dbraw/zinc/59/40/97/569594097.db2.gz XIFRYTSNNPDFRG-HNNXBMFYSA-N 1 2 470.957 3.766 50 0 JHAALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[N@H+]1CCN(c2cccc(OC)c2)[C@@H](C)C1 ZINC000057050821 569594099 /nfs/dbraw/zinc/59/40/99/569594099.db2.gz XIFRYTSNNPDFRG-HNNXBMFYSA-N 1 2 470.957 3.766 50 0 JHAALO COc1ccccc1N1CC[NH+](CC(=O)N2CCC(c3nc4ccccc4s3)CC2)CC1 ZINC000057331889 569598946 /nfs/dbraw/zinc/59/89/46/569598946.db2.gz GSODTTHBQGNHKT-UHFFFAOYSA-N 1 2 450.608 3.833 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2OC)CC1 ZINC000061868488 569609237 /nfs/dbraw/zinc/60/92/37/569609237.db2.gz QHVZLZNHMCABMV-MRXNPFEDSA-N 1 2 468.529 3.642 50 0 JHAALO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[NH+]1CCN(c2cc(C)ccc2C)CC1 ZINC000061932209 569609467 /nfs/dbraw/zinc/60/94/67/569609467.db2.gz XMHCBRYUGXNKDF-UHFFFAOYSA-N 1 2 494.592 3.739 50 0 JHAALO Cc1[nH+]c2ccccc2n1CCCNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 ZINC000032988841 569609911 /nfs/dbraw/zinc/60/99/11/569609911.db2.gz XKVWFBYXKALTFK-OALUTQOASA-N 1 2 468.623 3.831 50 0 JHAALO COc1ccc(C(=O)N2CC[N@H+](C)C[C@H]2c2ccccc2)cc1S(=O)(=O)Nc1ccc(C)cc1 ZINC000062279574 569610532 /nfs/dbraw/zinc/61/05/32/569610532.db2.gz ONASUABPWMRBKL-QHCPKHFHSA-N 1 2 479.602 3.933 50 0 JHAALO COc1ccc(C(=O)N2CC[N@@H+](C)C[C@H]2c2ccccc2)cc1S(=O)(=O)Nc1ccc(C)cc1 ZINC000062279574 569610533 /nfs/dbraw/zinc/61/05/33/569610533.db2.gz ONASUABPWMRBKL-QHCPKHFHSA-N 1 2 479.602 3.933 50 0 JHAALO C[N@@H+]1CCN(C(=O)c2oc3ccccc3c2CSc2nccc(=O)[nH]2)[C@H](c2ccccc2)C1 ZINC000062580102 569611723 /nfs/dbraw/zinc/61/17/23/569611723.db2.gz PRACEWPLOZSHSH-FQEVSTJZSA-N 1 2 460.559 3.937 50 0 JHAALO C[N@H+]1CCN(C(=O)c2oc3ccccc3c2CSc2nccc(=O)[nH]2)[C@H](c2ccccc2)C1 ZINC000062580102 569611724 /nfs/dbraw/zinc/61/17/24/569611724.db2.gz PRACEWPLOZSHSH-FQEVSTJZSA-N 1 2 460.559 3.937 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc3c(c2)[nH+]c2n3CCCCC2)cc1 ZINC000032999999 569613918 /nfs/dbraw/zinc/61/39/18/569613918.db2.gz BBJUDZMNPSPKIH-JOCHJYFZSA-N 1 2 452.580 3.863 50 0 JHAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc(N2CCCC2)[nH+]1 ZINC000033318488 569623325 /nfs/dbraw/zinc/62/33/25/569623325.db2.gz FXAKAMFGDPDWJO-UHFFFAOYSA-N 1 2 467.551 3.701 50 0 JHAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nc(C)[nH+]1 ZINC000033324518 569623604 /nfs/dbraw/zinc/62/36/04/569623604.db2.gz ARYPLFYTPRBLKT-UHFFFAOYSA-N 1 2 469.567 3.947 50 0 JHAALO Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](Cc4ccc(F)cc4F)CC3)nc2)cc1 ZINC000034667894 569640527 /nfs/dbraw/zinc/64/05/27/569640527.db2.gz FCYZNJQRABLXEG-UHFFFAOYSA-N 1 2 458.534 3.791 50 0 JHAALO CC(C)N(C)c1nc(N2CCN(c3ccccc3)CC2)[nH+]c2c1CN(C(=O)CC(C)(C)C)CC2 ZINC000034676763 569641611 /nfs/dbraw/zinc/64/16/11/569641611.db2.gz UOSDAOKGVRGAJH-UHFFFAOYSA-N 1 2 464.658 3.969 50 0 JHAALO CC(=O)N1CCc2cc(-c3ccc(C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)cc3)ccc21 ZINC000065026972 569651642 /nfs/dbraw/zinc/65/16/42/569651642.db2.gz BTWVDMOSLAVBGV-UHFFFAOYSA-N 1 2 483.568 3.949 50 0 JHAALO COc1ccc(C[N@@H+]2CCc3nc(N4CCOCC4)nc(Oc4ccc(F)cc4)c3C2)cc1 ZINC000034755484 569655718 /nfs/dbraw/zinc/65/57/18/569655718.db2.gz NXOMYPISVRYEKW-UHFFFAOYSA-N 1 2 450.514 3.812 50 0 JHAALO COc1ccc(C[N@H+]2CCc3nc(N4CCOCC4)nc(Oc4ccc(F)cc4)c3C2)cc1 ZINC000034755484 569655719 /nfs/dbraw/zinc/65/57/19/569655719.db2.gz NXOMYPISVRYEKW-UHFFFAOYSA-N 1 2 450.514 3.812 50 0 JHAALO COc1ccccc1C(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000034788449 569659909 /nfs/dbraw/zinc/65/99/09/569659909.db2.gz VLIQBXFNBRRTEE-SANMLTNESA-N 1 2 493.604 3.828 50 0 JHAALO COc1ccccc1C(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000034788449 569659910 /nfs/dbraw/zinc/65/99/10/569659910.db2.gz VLIQBXFNBRRTEE-SANMLTNESA-N 1 2 493.604 3.828 50 0 JHAALO O=C(Cc1ccc(F)cc1)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000034788395 569659924 /nfs/dbraw/zinc/65/99/24/569659924.db2.gz CDNDNPUBGVHCOV-MHZLTWQESA-N 1 2 495.595 3.887 50 0 JHAALO O=C(Cc1ccc(F)cc1)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000034788395 569659925 /nfs/dbraw/zinc/65/99/25/569659925.db2.gz CDNDNPUBGVHCOV-MHZLTWQESA-N 1 2 495.595 3.887 50 0 JHAALO O=C(CCC1CCN(c2cc(NC3CC3)[nH+]cn2)CC1)N1CCN(c2ccc(F)cc2)CC1 ZINC000065274285 569670121 /nfs/dbraw/zinc/67/01/21/569670121.db2.gz FOVPSYGUIXLHTR-UHFFFAOYSA-N 1 2 452.578 3.535 50 0 JHAALO O=C(CCC1CCN(c2cc(NC3CC3)nc[nH+]2)CC1)N1CCN(c2ccc(F)cc2)CC1 ZINC000065274285 569670122 /nfs/dbraw/zinc/67/01/22/569670122.db2.gz FOVPSYGUIXLHTR-UHFFFAOYSA-N 1 2 452.578 3.535 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 ZINC000067286031 569683757 /nfs/dbraw/zinc/68/37/57/569683757.db2.gz YXUKEIRGUFWUND-DEOSSOPVSA-N 1 2 484.547 3.575 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000067689577 569689676 /nfs/dbraw/zinc/68/96/76/569689676.db2.gz SNWKCKFRCPKVHF-SANMLTNESA-N 1 2 493.604 3.830 50 0 JHAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000067689650 569689998 /nfs/dbraw/zinc/68/99/98/569689998.db2.gz IOOWBMCOQIXLSM-OAQYLSRUSA-N 1 2 475.376 3.597 50 0 JHAALO COC(=O)C1C(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)=NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000067689652 569690006 /nfs/dbraw/zinc/69/00/06/569690006.db2.gz AACWEBZSFFQLFQ-QFIPXVFZSA-N 1 2 489.403 3.905 50 0 JHAALO Cc1ccc(NC(=O)[C@H](Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)c2ccccc2)cc1 ZINC000035414152 569692153 /nfs/dbraw/zinc/69/21/53/569692153.db2.gz IYPWDUONDPQUJM-XMMPIXPASA-N 1 2 496.658 3.798 50 0 JHAALO Clc1ccc(Cc2nc3nc4c(c(N5CCN(c6cccc[nH+]6)CC5)n3n2)CCCC4)cc1 ZINC000035508926 569697835 /nfs/dbraw/zinc/69/78/35/569697835.db2.gz KLNXLYMLYOLHHA-UHFFFAOYSA-N 1 2 459.985 3.969 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(CC)C(=O)N[C@H]1c1cccc(Cl)c1 ZINC000035641011 569705772 /nfs/dbraw/zinc/70/57/72/569705772.db2.gz BRGMINRSGOVGRE-NRFANRHFSA-N 1 2 477.989 3.519 50 0 JHAALO O=C(C[N@H+]1CCC[C@@H]1Cc1ccccc1Cl)N([C@@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000084502441 569709233 /nfs/dbraw/zinc/70/92/33/569709233.db2.gz NJVOADGLFPXYGK-NHCUHLMSSA-N 1 2 453.048 3.695 50 0 JHAALO O=C(C[N@@H+]1CCC[C@@H]1Cc1ccccc1Cl)N([C@@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000084502441 569709234 /nfs/dbraw/zinc/70/92/34/569709234.db2.gz NJVOADGLFPXYGK-NHCUHLMSSA-N 1 2 453.048 3.695 50 0 JHAALO CCNC(=O)N1CCN(c2nc(Cc3ccccc3)nc3sc4c(c32)CC[N@H+](CC)C4)CC1 ZINC000035868058 569717988 /nfs/dbraw/zinc/71/79/88/569717988.db2.gz GEQBLLAGQGONPT-UHFFFAOYSA-N 1 2 464.639 3.512 50 0 JHAALO CCNC(=O)N1CCN(c2nc(Cc3ccccc3)nc3sc4c(c32)CC[N@@H+](CC)C4)CC1 ZINC000035868058 569717989 /nfs/dbraw/zinc/71/79/89/569717989.db2.gz GEQBLLAGQGONPT-UHFFFAOYSA-N 1 2 464.639 3.512 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cccc(C)c3)CC2)cc1 ZINC000035888191 569721218 /nfs/dbraw/zinc/72/12/18/569721218.db2.gz RQGGIZHYRWDBCB-UHFFFAOYSA-N 1 2 450.608 3.812 50 0 JHAALO CC(=O)c1cc2c(cc1NC(=O)CN1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)OCO2 ZINC000095241509 569722166 /nfs/dbraw/zinc/72/21/66/569722166.db2.gz BAILXRGMLHARTM-UHFFFAOYSA-N 1 2 471.557 3.964 50 0 JHAALO COc1c2occc2c(OC)c(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c1O ZINC000095344625 569722287 /nfs/dbraw/zinc/72/22/87/569722287.db2.gz MUDSTJXEMMTBCM-CQSZACIVSA-N 1 2 455.463 3.695 50 0 biogenic JHAALO COc1c2occc2c(OC)c(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c1O ZINC000095344625 569722289 /nfs/dbraw/zinc/72/22/89/569722289.db2.gz MUDSTJXEMMTBCM-CQSZACIVSA-N 1 2 455.463 3.695 50 0 biogenic JHAALO COc1cn(CC(=O)N[C@H](C)CCc2ccccc2)c(C[N@@H+]2CCc3ccccc3C2)cc1=O ZINC000095474862 569724261 /nfs/dbraw/zinc/72/42/61/569724261.db2.gz RGJIGOKSWDCYHE-OAQYLSRUSA-N 1 2 459.590 3.553 50 0 JHAALO COc1cn(CC(=O)N[C@H](C)CCc2ccccc2)c(C[N@H+]2CCc3ccccc3C2)cc1=O ZINC000095474862 569724262 /nfs/dbraw/zinc/72/42/62/569724262.db2.gz RGJIGOKSWDCYHE-OAQYLSRUSA-N 1 2 459.590 3.553 50 0 JHAALO CCc1cccc2c([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(OC)c3OC)c[nH]c21 ZINC000035910633 569725960 /nfs/dbraw/zinc/72/59/60/569725960.db2.gz JXEKHZZUQIFTRS-QFIPXVFZSA-N 1 2 465.594 3.718 50 0 JHAALO CCCn1c(C(=O)NCC[NH+]2CCOCC2)cc2cc(NC(=O)c3ccc(F)cc3)ccc21 ZINC000095545909 569727032 /nfs/dbraw/zinc/72/70/32/569727032.db2.gz FVGXGDODEWDWSR-UHFFFAOYSA-N 1 2 452.530 3.505 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)NCc1ccc3c(c1)OCO3)CC2 ZINC000035955657 569736140 /nfs/dbraw/zinc/73/61/40/569736140.db2.gz OIEUYSMVQRCYDQ-RUZDIDTESA-N 1 2 466.559 3.758 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)NCc1ccc3c(c1)OCO3)CC2 ZINC000035955657 569736142 /nfs/dbraw/zinc/73/61/42/569736142.db2.gz OIEUYSMVQRCYDQ-RUZDIDTESA-N 1 2 466.559 3.758 50 0 JHAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@@H]1c1ccc(Cl)cc1 ZINC000035949421 569736148 /nfs/dbraw/zinc/73/61/48/569736148.db2.gz OQLBZMTUJLUIMX-AREMUKBSSA-N 1 2 497.039 3.815 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)CC2 ZINC000035973911 569740006 /nfs/dbraw/zinc/74/00/06/569740006.db2.gz QCTVBPGGKXXLIB-QHCPKHFHSA-N 1 2 464.547 3.521 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)CC2 ZINC000035973911 569740007 /nfs/dbraw/zinc/74/00/07/569740007.db2.gz QCTVBPGGKXXLIB-QHCPKHFHSA-N 1 2 464.547 3.521 50 0 JHAALO CNC(=O)C[NH+]1CCN(c2nc(CSc3ccccc3)nc3sc4c(c32)CCCC4)CC1 ZINC000096888429 569743508 /nfs/dbraw/zinc/74/35/08/569743508.db2.gz JIYQVQKDHIEUNW-UHFFFAOYSA-N 1 2 467.664 3.730 50 0 JHAALO COc1ccccc1CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1 ZINC000036310642 569759421 /nfs/dbraw/zinc/75/94/21/569759421.db2.gz HBBXRUVSKCYKNF-RUZDIDTESA-N 1 2 464.610 3.762 50 0 JHAALO CCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)Nc3ccc4c(c3)OCO4)C3CCCC3)CC2)cc1 ZINC000036311972 569759972 /nfs/dbraw/zinc/75/99/72/569759972.db2.gz JIKYQKIJZQHKBI-VWLOTQADSA-N 1 2 463.578 3.933 50 0 JHAALO C[C@H]1CCCCN1c1onc(-c2ccccc2)c1CN(CC[NH+]1CCOCC1)C(=O)C1CC1 ZINC000036312736 569760306 /nfs/dbraw/zinc/76/03/06/569760306.db2.gz NSAMZWGEIIFBOL-FQEVSTJZSA-N 1 2 452.599 3.791 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@H]2c2ccccc2F)C1 ZINC000036341470 569764583 /nfs/dbraw/zinc/76/45/83/569764583.db2.gz YDQPQQRDSQHKLV-MBSDFSHPSA-N 1 2 455.505 3.918 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@H]2c2ccccc2F)C1 ZINC000036341470 569764584 /nfs/dbraw/zinc/76/45/84/569764584.db2.gz YDQPQQRDSQHKLV-MBSDFSHPSA-N 1 2 455.505 3.918 50 0 JHAALO O=C(COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000036360927 569772742 /nfs/dbraw/zinc/77/27/42/569772742.db2.gz ZSTIPAXSPFEILO-UHFFFAOYSA-N 1 2 455.514 3.578 50 0 biogenic JHAALO CC[NH+]1CCN(C(=O)c2ccc(Cn3ccs/c3=N\C(=O)c3cccc(C(F)(F)F)c3)o2)CC1 ZINC000037437621 569790345 /nfs/dbraw/zinc/79/03/45/569790345.db2.gz OMZGLNMTDVRYKL-QYQHSDTDSA-N 1 2 492.523 3.729 50 0 JHAALO CN(Cc1ccccc1)c1nc(N2CCOCC2)c2c([nH+]1)CCN(C(=O)c1ccc(Cl)cc1)C2 ZINC000037580594 569796590 /nfs/dbraw/zinc/79/65/90/569796590.db2.gz JYPCKDYWIHZYNL-UHFFFAOYSA-N 1 2 477.996 3.802 50 0 JHAALO CN(Cc1ccccc1)c1nc(N2CCOCC2)c2c([nH+]1)CCN(C(=O)c1ccccc1Cl)C2 ZINC000037580528 569796639 /nfs/dbraw/zinc/79/66/39/569796639.db2.gz KOMHPNAYHVHJGW-UHFFFAOYSA-N 1 2 477.996 3.802 50 0 JHAALO O=C(Nc1ccc(Br)cn1)[C@H]1CCCN(c2[nH+]cnc3c2cnn3-c2ccccc2)C1 ZINC000040149391 569819036 /nfs/dbraw/zinc/81/90/36/569819036.db2.gz LQFUQNXPEOKDOO-HNNXBMFYSA-N 1 2 478.354 3.828 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000248131780 570075010 /nfs/dbraw/zinc/07/50/10/570075010.db2.gz BEQOXGCSKKKBTA-UDQIJZATSA-N 1 2 486.355 3.742 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000248131780 570075011 /nfs/dbraw/zinc/07/50/11/570075011.db2.gz BEQOXGCSKKKBTA-UDQIJZATSA-N 1 2 486.355 3.742 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000248165583 570075874 /nfs/dbraw/zinc/07/58/74/570075874.db2.gz RGZIZTOBDNFVLF-CDNOPDGFSA-N 1 2 486.355 3.742 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000248165583 570075875 /nfs/dbraw/zinc/07/58/75/570075875.db2.gz RGZIZTOBDNFVLF-CDNOPDGFSA-N 1 2 486.355 3.742 50 0 JHAALO Cc1ccc(C(=O)NC[C@H](C)Oc2ccc(CN3CC[NH+](Cc4cccnc4)CC3)cc2)s1 ZINC000299778773 570176321 /nfs/dbraw/zinc/17/63/21/570176321.db2.gz NMXAEBAZJXXARX-FQEVSTJZSA-N 1 2 464.635 3.967 50 0 JHAALO COc1ccc(CCNC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(Cl)cc2)cc1OC ZINC000001346690 194099073 /nfs/dbraw/zinc/09/90/73/194099073.db2.gz WONCNUGNCJPIJT-UHFFFAOYSA-N 1 2 483.981 3.937 50 0 JHAALO CC[C@H](c1nnc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)n1Cc1ccccc1)[NH+](C)C ZINC000003548457 194336804 /nfs/dbraw/zinc/33/68/04/194336804.db2.gz QYXRZSCTGZNJPW-FXAWDEMLSA-N 1 2 481.622 3.865 50 0 JHAALO C[C@@H](c1nnc(SCc2nc(N)nc(Nc3ccccc3)n2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009377646 194724315 /nfs/dbraw/zinc/72/43/15/194724315.db2.gz XGBQDVZHWULJHI-AWEZNQCLSA-N 1 2 465.562 3.832 50 0 JHAALO O=C(Nc1nc(C[NH+]2CCCC2)cs1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 ZINC000009883828 195012284 /nfs/dbraw/zinc/01/22/84/195012284.db2.gz MDLKSBUYNBNDLU-UHFFFAOYSA-N 1 2 482.631 3.738 50 0 JHAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000009949192 195032088 /nfs/dbraw/zinc/03/20/88/195032088.db2.gz XYROODJVEOYUKM-UHFFFAOYSA-N 1 2 464.982 3.910 50 0 JHAALO COc1ccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2)cc1S(=O)(=O)N1CCCC[C@@H]1C ZINC000012629417 195061812 /nfs/dbraw/zinc/06/18/12/195061812.db2.gz SIDXGGDUWATCNY-MBSDFSHPSA-N 1 2 482.606 3.511 50 0 JHAALO C[C@@H](Cc1cccs1)N(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000012688135 195086656 /nfs/dbraw/zinc/08/66/56/195086656.db2.gz HBSOQWGROQSWGE-NRFANRHFSA-N 1 2 497.686 3.958 50 0 JHAALO CC(C)CCn1c(C[N@@H+]2CCC[C@@H]2c2cccn2C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000012730206 195098444 /nfs/dbraw/zinc/09/84/44/195098444.db2.gz BSKIVYOSPCPAES-JOCHJYFZSA-N 1 2 474.609 3.656 50 0 JHAALO CC(C)CCn1c(C[N@H+]2CCC[C@@H]2c2cccn2C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000012730206 195098447 /nfs/dbraw/zinc/09/84/47/195098447.db2.gz BSKIVYOSPCPAES-JOCHJYFZSA-N 1 2 474.609 3.656 50 0 JHAALO CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(C[N@@H+]3CCC[C@@H](C)C3)cs2)ccc1C ZINC000012765698 195113386 /nfs/dbraw/zinc/11/33/86/195113386.db2.gz DOYQQDZPNLLBCO-MRXNPFEDSA-N 1 2 464.657 3.966 50 0 JHAALO CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(C[N@H+]3CCC[C@@H](C)C3)cs2)ccc1C ZINC000012765698 195113388 /nfs/dbraw/zinc/11/33/88/195113388.db2.gz DOYQQDZPNLLBCO-MRXNPFEDSA-N 1 2 464.657 3.966 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1ccc(C(=O)N(C)C)cc1)CC2 ZINC000012765908 195113584 /nfs/dbraw/zinc/11/35/84/195113584.db2.gz VKBNAHSNVRQAIC-MHZLTWQESA-N 1 2 473.573 3.992 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccc(C(=O)N(C)C)cc1)CC2 ZINC000012765908 195113587 /nfs/dbraw/zinc/11/35/87/195113587.db2.gz VKBNAHSNVRQAIC-MHZLTWQESA-N 1 2 473.573 3.992 50 0 JHAALO CCCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](CC)CC3)ccc2Cl)cc1 ZINC000012787211 195128923 /nfs/dbraw/zinc/12/89/23/195128923.db2.gz DWJXWPUTJAALNY-UHFFFAOYSA-N 1 2 450.004 3.871 50 0 JHAALO COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000020614529 195186668 /nfs/dbraw/zinc/18/66/68/195186668.db2.gz KSJAIARYCHJZFF-XMMPIXPASA-N 1 2 477.536 3.856 50 0 JHAALO CCn1nc(C)c(C[NH+]2CCN(C(=O)c3ccc(OCc4c(C)noc4C)cc3)CC2)c1C ZINC000020616455 195188153 /nfs/dbraw/zinc/18/81/53/195188153.db2.gz BDJFWRAEBMYQSO-UHFFFAOYSA-N 1 2 451.571 3.662 50 0 JHAALO Cc1cccc(Cc2c(C)nc3c(C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)cnn3c2C)c1 ZINC000020682377 195204571 /nfs/dbraw/zinc/20/45/71/195204571.db2.gz NZYJSZFRLWGWDG-UHFFFAOYSA-N 1 2 497.599 3.932 50 0 JHAALO C[C@@H]1C[NH+](C(C)(C)CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3)c2)C[C@@H](C)O1 ZINC000021060581 195273561 /nfs/dbraw/zinc/27/35/61/195273561.db2.gz KJSJELKVROBGQZ-HZPDHXFCSA-N 1 2 498.020 3.898 50 0 JHAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1 ZINC000021160059 195287054 /nfs/dbraw/zinc/28/70/54/195287054.db2.gz JKUQUFMYULYCMM-UHFFFAOYSA-N 1 2 495.631 3.748 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)cc1 ZINC000021322125 195294162 /nfs/dbraw/zinc/29/41/62/195294162.db2.gz KIAOTRPHMXCJHA-UHFFFAOYSA-N 1 2 494.617 3.809 50 0 JHAALO Cc1cccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)c1 ZINC000021455636 195301719 /nfs/dbraw/zinc/30/17/19/195301719.db2.gz JZLOHMVSCOQXPI-LJQANCHMSA-N 1 2 466.607 3.547 50 0 JHAALO Cc1ccc(Nc2cc(N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)[nH+]c(C)n2)cc1 ZINC000021794711 195321958 /nfs/dbraw/zinc/32/19/58/195321958.db2.gz LMUIYNZQCQNUHA-UHFFFAOYSA-N 1 2 451.596 3.965 50 0 JHAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@@H+]1CCC[C@H]1c1cc(OC)ccc1OC ZINC000058176610 195371674 /nfs/dbraw/zinc/37/16/74/195371674.db2.gz JMQRTIKUMOOBKY-NRFANRHFSA-N 1 2 472.611 3.838 50 0 JHAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@H+]1CCC[C@H]1c1cc(OC)ccc1OC ZINC000058176610 195371677 /nfs/dbraw/zinc/37/16/77/195371677.db2.gz JMQRTIKUMOOBKY-NRFANRHFSA-N 1 2 472.611 3.838 50 0 JHAALO COc1ccc2[nH]cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(C)nc3Cl)c2c1 ZINC000096289953 130037997 /nfs/dbraw/zinc/03/79/97/130037997.db2.gz TYJUEJZYQXGXER-LJQANCHMSA-N 1 2 456.974 3.504 50 0 JHAALO CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCCC4)cc(C)[nH+]3)cc2)cc1 ZINC000033078176 519731901 /nfs/dbraw/zinc/73/19/01/519731901.db2.gz OGYDOSPEKTZEAB-UHFFFAOYSA-N 1 2 466.567 3.888 50 0 JHAALO CC(C)NS(=O)(=O)c1cc(NC[C@H]2CC=CCC2)cc(C(=O)NCc2cn3ccccc3[nH+]2)c1 ZINC000014743138 519732873 /nfs/dbraw/zinc/73/28/73/519732873.db2.gz SDXLYWGLUSIOIQ-IBGZPJMESA-N 1 2 481.622 3.719 50 0 JHAALO CC(C)c1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1 ZINC000035430702 519837055 /nfs/dbraw/zinc/83/70/55/519837055.db2.gz AFCBGOBEIHGBRI-UHFFFAOYSA-N 1 2 483.410 3.922 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CCN(c3cccc(C)c3)[C@H](C)C2)NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000036080265 520517992 /nfs/dbraw/zinc/51/79/92/520517992.db2.gz XYSCFKMPFKUIBS-KOSHJBKYSA-N 1 2 466.557 3.516 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CCN(c3cccc(C)c3)[C@H](C)C2)NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000036080265 520517996 /nfs/dbraw/zinc/51/79/96/520517996.db2.gz XYSCFKMPFKUIBS-KOSHJBKYSA-N 1 2 466.557 3.516 50 0 JHAALO CCOC(=O)C1C(C[N@@H+]2CCN(c3cccc(C)c3)[C@H](C)C2)=NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000036080265 520518002 /nfs/dbraw/zinc/51/80/02/520518002.db2.gz XYSCFKMPFKUIBS-KOSHJBKYSA-N 1 2 466.557 3.516 50 0 JHAALO CCOC(=O)C1C(C[N@H+]2CCN(c3cccc(C)c3)[C@H](C)C2)=NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000036080265 520518008 /nfs/dbraw/zinc/51/80/08/520518008.db2.gz XYSCFKMPFKUIBS-KOSHJBKYSA-N 1 2 466.557 3.516 50 0 JHAALO CCCCN1C(=O)c2ccc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)cc2C1=O ZINC000016262062 520565969 /nfs/dbraw/zinc/56/59/69/520565969.db2.gz QTGWROREZHDGQC-FQEVSTJZSA-N 1 2 450.926 3.989 50 0 JHAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2CC[NH+](C/C=C/c3ccccc3)CC2)ccc1C ZINC000022787023 520785406 /nfs/dbraw/zinc/78/54/06/520785406.db2.gz FPJSLGAZLAVVSN-YYVWFHOOSA-N 1 2 498.693 3.684 50 0 JHAALO CCOC(=O)[C@H]1CCCC[N@@H+]1Cc1cccc(OC2CCN(C(=O)c3ccccn3)CC2)c1 ZINC000014995131 521286602 /nfs/dbraw/zinc/28/66/02/521286602.db2.gz OIHVCWBYZXZKSY-XMMPIXPASA-N 1 2 451.567 3.683 50 0 JHAALO CCOC(=O)[C@H]1CCCC[N@H+]1Cc1cccc(OC2CCN(C(=O)c3ccccn3)CC2)c1 ZINC000014995131 521286612 /nfs/dbraw/zinc/28/66/12/521286612.db2.gz OIHVCWBYZXZKSY-XMMPIXPASA-N 1 2 451.567 3.683 50 0 JHAALO CCCN(Cc1nnc(-c2ccco2)o1)C(=O)CS(=O)(=O)Nc1ccc([NH+]2CCCCC2)cc1 ZINC000048311193 521696113 /nfs/dbraw/zinc/69/61/13/521696113.db2.gz QVZBQSVFPXCHDN-UHFFFAOYSA-N 1 2 487.582 3.500 50 0 JHAALO COC(=O)c1c(C)[nH]c(C(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c1C ZINC000022561312 521748112 /nfs/dbraw/zinc/74/81/12/521748112.db2.gz MUQAVVYBKGZYKO-CQSZACIVSA-N 1 2 459.547 3.736 50 0 JHAALO COc1ccc(C2=NN(C(=O)C[N@H+](C)Cc3ccccc3N3CCOCC3)[C@H](c3ccco3)C2)cc1 ZINC000012523332 523875263 /nfs/dbraw/zinc/87/52/63/523875263.db2.gz VGTLMJKVNJLSOS-SANMLTNESA-N 1 2 488.588 3.935 50 0 JHAALO COc1ccc(C2=NN(C(=O)C[N@@H+](C)Cc3ccccc3N3CCOCC3)[C@H](c3ccco3)C2)cc1 ZINC000012523332 523875271 /nfs/dbraw/zinc/87/52/71/523875271.db2.gz VGTLMJKVNJLSOS-SANMLTNESA-N 1 2 488.588 3.935 50 0 JHAALO COc1ccc(CNC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(Cl)cc2)CC3)cc1 ZINC000021810339 524053323 /nfs/dbraw/zinc/05/33/23/524053323.db2.gz URWAFUBOWLKMDN-UHFFFAOYSA-N 1 2 485.009 3.811 50 0 JHAALO COc1ccc(CNC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(Cl)cc2)CC3)cc1 ZINC000021810339 524053326 /nfs/dbraw/zinc/05/33/26/524053326.db2.gz URWAFUBOWLKMDN-UHFFFAOYSA-N 1 2 485.009 3.811 50 0 JHAALO C[C@@H]1CCCCN1S(=O)(=O)c1ccc2nc(N3CCN(c4cccc[nH+]4)CC3)ccc2c1 ZINC000033250532 524117373 /nfs/dbraw/zinc/11/73/73/524117373.db2.gz VBZHENKZGMAEJK-LJQANCHMSA-N 1 2 451.596 3.520 50 0 JHAALO C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)[NH+]1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000022807756 524158581 /nfs/dbraw/zinc/15/85/81/524158581.db2.gz FXGJXXFRBDGHCD-BALBBAFXSA-N 1 2 484.044 3.981 50 0 JHAALO Cc1ccc(C[C@]2(CCC(=O)N3CC[NH+](Cc4cccc(Cl)c4)CC3)CCC(=O)N2)cc1 ZINC000014963521 524688342 /nfs/dbraw/zinc/68/83/42/524688342.db2.gz QUVZINSPGDNKIS-AREMUKBSSA-N 1 2 454.014 3.964 50 0 JHAALO COc1ccc(OC)c(NC(=O)C(=O)NC[C@@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000022766679 524844579 /nfs/dbraw/zinc/84/45/79/524844579.db2.gz HGWKTLYPIACABP-QFIPXVFZSA-N 1 2 465.575 3.620 50 0 JHAALO COc1ccc(OC)c(NC(=O)C(=O)NC[C@@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)c1 ZINC000022766679 524844590 /nfs/dbraw/zinc/84/45/90/524844590.db2.gz HGWKTLYPIACABP-QFIPXVFZSA-N 1 2 465.575 3.620 50 0 JHAALO COc1ccc(OC)c(NC(=O)C(=O)NC[C@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000022766676 524845082 /nfs/dbraw/zinc/84/50/82/524845082.db2.gz HGWKTLYPIACABP-JOCHJYFZSA-N 1 2 465.575 3.620 50 0 JHAALO COc1ccc(OC)c(NC(=O)C(=O)NC[C@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)c1 ZINC000022766676 524845091 /nfs/dbraw/zinc/84/50/91/524845091.db2.gz HGWKTLYPIACABP-JOCHJYFZSA-N 1 2 465.575 3.620 50 0 JHAALO COc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)c(OC)c1 ZINC000022767514 525062899 /nfs/dbraw/zinc/06/28/99/525062899.db2.gz YZVJASOIKGGTRQ-NRFANRHFSA-N 1 2 458.605 3.843 50 0 JHAALO COc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)c(OC)c1 ZINC000022767514 525062908 /nfs/dbraw/zinc/06/29/08/525062908.db2.gz YZVJASOIKGGTRQ-NRFANRHFSA-N 1 2 458.605 3.843 50 0 JHAALO Cc1cc(N2CCN(C(=O)COc3ccc(Br)cc3F)CC2)nc(C(C)C)[nH+]1 ZINC000016103313 525072620 /nfs/dbraw/zinc/07/26/20/525072620.db2.gz QJSYUVQMQBFDLH-UHFFFAOYSA-N 1 2 451.340 3.538 50 0 JHAALO COc1ccc([C@@H]2SC[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N32)cc1C[NH+]1CCOCC1 ZINC000020394909 525270950 /nfs/dbraw/zinc/27/09/50/525270950.db2.gz XHCHVGYJEVSLCF-KNQAVFIVSA-N 1 2 473.982 3.764 50 0 JHAALO Cc1cc(O)c([C@H](c2ccc(F)cc2)[NH+]2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccn1 ZINC000022698000 525325488 /nfs/dbraw/zinc/32/54/88/525325488.db2.gz QIILCSNVKNNRIJ-MHZLTWQESA-N 1 2 485.563 3.751 50 0 JHAALO COc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1 ZINC000048361948 525355299 /nfs/dbraw/zinc/35/52/99/525355299.db2.gz YTDFNZWZPJORMT-SXOMAYOGSA-N 1 2 487.600 3.746 50 0 JHAALO COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000016741660 525440610 /nfs/dbraw/zinc/44/06/10/525440610.db2.gz NVQHGTJOLZZFRP-DEOSSOPVSA-N 1 2 462.546 3.686 50 0 JHAALO Cc1c(C(=O)OC(C)C)sc2[nH]c(C[N@H+](Cc3ccccc3)C[C@@H](O)COC(C)C)nc(=O)c12 ZINC000036206829 525670157 /nfs/dbraw/zinc/67/01/57/525670157.db2.gz BCGQIVVQGOMHPS-LJQANCHMSA-N 1 2 487.622 3.646 50 0 JHAALO Cc1c(C(=O)OC(C)C)sc2[nH]c(C[N@@H+](Cc3ccccc3)C[C@@H](O)COC(C)C)nc(=O)c12 ZINC000036206829 525670168 /nfs/dbraw/zinc/67/01/68/525670168.db2.gz BCGQIVVQGOMHPS-LJQANCHMSA-N 1 2 487.622 3.646 50 0 JHAALO COc1cccc(CN(CC[NH+]2CCOCC2)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)c1 ZINC000036082837 525920048 /nfs/dbraw/zinc/92/00/48/525920048.db2.gz KABOBPALOOKUBT-NRFANRHFSA-N 1 2 478.593 3.509 50 0 JHAALO CSc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000016742478 526065650 /nfs/dbraw/zinc/06/56/50/526065650.db2.gz DQBJMRKFJHUDIV-JOCHJYFZSA-N 1 2 468.550 3.922 50 0 JHAALO Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1CN1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022791437 526291003 /nfs/dbraw/zinc/29/10/03/526291003.db2.gz OJHHIEHOVZSWDZ-UHFFFAOYSA-N 1 2 484.859 3.940 50 0 JHAALO Cc1nn([C@H](C)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(=O)c2c3ccccc3sc21 ZINC000020466931 526305190 /nfs/dbraw/zinc/30/51/90/526305190.db2.gz OACUMEYFAOMBCN-QGZVFWFLSA-N 1 2 490.585 3.554 50 0 JHAALO O=C(CC[NH+]1CCOCC1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 ZINC000022635498 526490261 /nfs/dbraw/zinc/49/02/61/526490261.db2.gz WGSDOQWLBFVQMR-UHFFFAOYSA-N 1 2 478.412 3.912 50 0 JHAALO Cc1noc(C)c1CO[C@H]1CN(CC(C)C)C(=O)C[N@@H+](Cc2ccc(Oc3ncccn3)cc2)C1 ZINC000014742237 526520001 /nfs/dbraw/zinc/52/00/01/526520001.db2.gz FMORVDJKUAZFNA-HSZRJFAPSA-N 1 2 479.581 3.759 50 0 JHAALO Cc1noc(C)c1CO[C@H]1CN(CC(C)C)C(=O)C[N@H+](Cc2ccc(Oc3ncccn3)cc2)C1 ZINC000014742237 526520008 /nfs/dbraw/zinc/52/00/08/526520008.db2.gz FMORVDJKUAZFNA-HSZRJFAPSA-N 1 2 479.581 3.759 50 0 JHAALO Cc1noc(C)c1COc1ccccc1C(=O)NCc1ccc(N2CCCC[C@@H]2CCO)[nH+]c1 ZINC000040150253 526523265 /nfs/dbraw/zinc/52/32/65/526523265.db2.gz YGXCAMCOBPCHQU-OAQYLSRUSA-N 1 2 464.566 3.937 50 0 JHAALO O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1=O ZINC000014970399 526739201 /nfs/dbraw/zinc/73/92/01/526739201.db2.gz FIGHHNOGQGFJBP-KPKJPENVSA-N 1 2 496.611 3.584 50 0 JHAALO O=C1CCCc2cc(S(=O)(=O)NC[C@H](c3c(F)cccc3Cl)[NH+]3CCCC3)ccc2N1 ZINC000048288632 526985224 /nfs/dbraw/zinc/98/52/24/526985224.db2.gz RQDUGXXQZPODDF-HXUWFJFHSA-N 1 2 465.978 3.869 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2)NCCc1ccc(Cl)cc1 ZINC000012415347 527055077 /nfs/dbraw/zinc/05/50/77/527055077.db2.gz KCLZQDOLPGQVNA-UHFFFAOYSA-N 1 2 487.000 3.984 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2)NCCc1ccc(Cl)cc1 ZINC000012415347 527055085 /nfs/dbraw/zinc/05/50/85/527055085.db2.gz KCLZQDOLPGQVNA-UHFFFAOYSA-N 1 2 487.000 3.984 50 0 JHAALO Cn1c(C[NH+]2CCN(c3ccccc3NC(=O)COc3ccccc3)CC2)nc2ccccc21 ZINC000020428258 527055871 /nfs/dbraw/zinc/05/58/71/527055871.db2.gz HDNHSZOCGQYCSZ-UHFFFAOYSA-N 1 2 455.562 3.913 50 0 JHAALO O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CC[NH+](Cc2ccsc2)CC1 ZINC000022781980 527057586 /nfs/dbraw/zinc/05/75/86/527057586.db2.gz MCBNPHSJPKJZST-UHFFFAOYSA-N 1 2 474.630 3.599 50 0 JHAALO O=C(CSc1nccn1-c1cccc(Cl)c1)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000012506601 527070842 /nfs/dbraw/zinc/07/08/42/527070842.db2.gz BOYVWOWBELZHDI-OAQYLSRUSA-N 1 2 456.999 3.635 50 0 JHAALO O=C(CSc1nccn1-c1cccc(Cl)c1)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000012506601 527070849 /nfs/dbraw/zinc/07/08/49/527070849.db2.gz BOYVWOWBELZHDI-OAQYLSRUSA-N 1 2 456.999 3.635 50 0 JHAALO O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(C[C@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000014956696 527606286 /nfs/dbraw/zinc/60/62/86/527606286.db2.gz VYBLHQNIWHXLSO-OUZREKFBSA-N 1 2 464.997 3.726 50 0 JHAALO CC[C@H](C)[N@H+](Cc1nc(C(=O)NCCc2ccccn2)co1)Cc1cc(OC)ccc1OC ZINC000096280071 536144949 /nfs/dbraw/zinc/14/49/49/536144949.db2.gz XXKOKZOMVPXQDI-SFHVURJKSA-N 1 2 452.555 3.860 50 0 JHAALO CC[C@H](C)[N@@H+](Cc1nc(C(=O)NCCc2ccccn2)co1)Cc1cc(OC)ccc1OC ZINC000096280071 536144954 /nfs/dbraw/zinc/14/49/54/536144954.db2.gz XXKOKZOMVPXQDI-SFHVURJKSA-N 1 2 452.555 3.860 50 0 JHAALO O=C(c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)N1CCN(c2cccc[nH+]2)CC1 ZINC000006530916 554549354 /nfs/dbraw/zinc/54/93/54/554549354.db2.gz CPHHDYABKKGHQI-UHFFFAOYSA-N 1 2 480.373 3.918 50 0 JHAALO COc1ccc(NC(=O)C[NH+]2CCC(C(=O)Nc3nc4ccccc4s3)CC2)c(OC)c1 ZINC000009071113 554886212 /nfs/dbraw/zinc/88/62/12/554886212.db2.gz JGEWPZFCKBWDCO-UHFFFAOYSA-N 1 2 454.552 3.603 50 0 JHAALO C[C@@H](c1nnc(SCC(=O)NC(=O)NC(C)(C)C)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009118001 554907700 /nfs/dbraw/zinc/90/77/00/554907700.db2.gz DNLRYBXDOXUDNJ-HNNXBMFYSA-N 1 2 462.595 3.670 50 0 JHAALO C[C@@H](c1nnc(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009208710 554977058 /nfs/dbraw/zinc/97/70/58/554977058.db2.gz RUEPKGZMZGQDBI-INIZCTEOSA-N 1 2 482.585 3.887 50 0 JHAALO CC[C@@H](c1nnc(SCc2cccc(S(=O)(=O)N(C)C)c2)n1Cc1ccccc1)[NH+](C)C ZINC000009217491 554986100 /nfs/dbraw/zinc/98/61/00/554986100.db2.gz IJHJJJDDWGOUBJ-NRFANRHFSA-N 1 2 473.668 3.882 50 0 JHAALO CCn1c(C[N@@H+]2CCc3sccc3[C@@H]2C2CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009217635 554986327 /nfs/dbraw/zinc/98/63/27/554986327.db2.gz CEQMWFZBSMKEED-DEOSSOPVSA-N 1 2 486.663 3.648 50 0 JHAALO CCn1c(C[N@H+]2CCc3sccc3[C@@H]2C2CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009217635 554986328 /nfs/dbraw/zinc/98/63/28/554986328.db2.gz CEQMWFZBSMKEED-DEOSSOPVSA-N 1 2 486.663 3.648 50 0 JHAALO Cc1c2nc(N(CC[NH+](C)C)C(=O)c3ccc(S(C)(=O)=O)cc3)sc2ccc1Cl ZINC000009708005 555432409 /nfs/dbraw/zinc/43/24/09/555432409.db2.gz ASBXTOJIETWQAL-UHFFFAOYSA-N 1 2 452.001 3.870 50 0 JHAALO O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009726276 555459950 /nfs/dbraw/zinc/45/99/50/555459950.db2.gz YWQAGRGEVXTJKF-UHFFFAOYSA-N 1 2 476.631 3.756 50 0 JHAALO CC[C@@H](c1nnc(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000009745920 555477467 /nfs/dbraw/zinc/47/74/67/555477467.db2.gz XPWRZKNGCSVWLD-PXNSSMCTSA-N 1 2 478.622 3.805 50 0 JHAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ZINC000009777603 555496224 /nfs/dbraw/zinc/49/62/24/555496224.db2.gz GCPQJVRRROPQEG-INIZCTEOSA-N 1 2 465.501 3.967 50 0 JHAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ZINC000009777603 555496228 /nfs/dbraw/zinc/49/62/28/555496228.db2.gz GCPQJVRRROPQEG-INIZCTEOSA-N 1 2 465.501 3.967 50 0 JHAALO O[C@@H](COc1cccc(C(F)(F)F)c1)C[NH+]1CCN(c2nc(-c3ccccc3)ns2)CC1 ZINC000019834593 555506367 /nfs/dbraw/zinc/50/63/67/555506367.db2.gz VYBOSIDGOCLFAG-GOSISDBHSA-N 1 2 464.513 3.786 50 0 JHAALO O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccccc2)N1CCC[NH+]1CCOCC1 ZINC000019882254 555527381 /nfs/dbraw/zinc/52/73/81/555527381.db2.gz AMOJYTSMDYBUGJ-NRFANRHFSA-N 1 2 483.362 3.823 50 0 JHAALO Cc1c(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12 ZINC000013608955 555532590 /nfs/dbraw/zinc/53/25/90/555532590.db2.gz ABOHWPYXMHVYCW-UHFFFAOYSA-N 1 2 484.552 3.989 50 0 JHAALO Cc1cccc(Oc2c(=O)c3ccc(OC[C@@H](O)C[NH+]4CCOCC4)cc3oc2C(F)(F)F)c1 ZINC000019912273 555538344 /nfs/dbraw/zinc/53/83/44/555538344.db2.gz ZYMAJQSEPDVQLF-INIZCTEOSA-N 1 2 479.451 3.984 50 0 JHAALO Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC[NH+]1CCOCC1)occ3-c1ccc(F)cc1 ZINC000013626739 555539625 /nfs/dbraw/zinc/53/96/25/555539625.db2.gz GXXNMDSZSVRUQI-UHFFFAOYSA-N 1 2 464.493 3.645 50 0 JHAALO COc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(SC)n12)C[N@H+](C)CC4 ZINC000020057871 555621069 /nfs/dbraw/zinc/62/10/69/555621069.db2.gz JNISJIUGSYZRSH-UHFFFAOYSA-N 1 2 486.648 3.788 50 0 JHAALO COc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(SC)n12)C[N@@H+](C)CC4 ZINC000020057871 555621071 /nfs/dbraw/zinc/62/10/71/555621071.db2.gz JNISJIUGSYZRSH-UHFFFAOYSA-N 1 2 486.648 3.788 50 0 JHAALO CC(=O)c1ccc(NC(=S)N2CC[NH+](CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000020168772 555679483 /nfs/dbraw/zinc/67/94/83/555679483.db2.gz XJUSKKMQUIJOAN-UHFFFAOYSA-N 1 2 486.597 3.653 50 0 JHAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4cccc(Cl)c4C)CC3)c2c1 ZINC000020177543 555683393 /nfs/dbraw/zinc/68/33/93/555683393.db2.gz GTSVZZGLVWLHKP-UHFFFAOYSA-N 1 2 469.969 3.910 50 0 JHAALO Cc1ccc2[nH+]c(COc3cccc(C(=O)N(C)Cc4nc5ccccc5c(=O)[nH]4)c3)cn2c1 ZINC000010392670 555705010 /nfs/dbraw/zinc/70/50/10/555705010.db2.gz NGPDPUULTSMUBK-UHFFFAOYSA-N 1 2 453.502 3.730 50 0 JHAALO COc1cc(OC)cc([C@H](NS(=O)(=O)c2cc(Cl)ccc2Cl)c2[nH+]ccn2C)c1 ZINC000010747601 555737285 /nfs/dbraw/zinc/73/72/85/555737285.db2.gz CFMHIGMRVRZABB-SFHVURJKSA-N 1 2 456.351 3.812 50 0 JHAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)c1 ZINC000014237937 555740183 /nfs/dbraw/zinc/74/01/83/555740183.db2.gz WAHLMNSRXJWUDA-FQEVSTJZSA-N 1 2 486.012 3.554 50 0 JHAALO COc1ccccc1[C@@H]1c2c(oc3ccc(Cl)cc3c2=O)C(=O)N1CCC[NH+]1CCOCC1 ZINC000020308881 555764993 /nfs/dbraw/zinc/76/49/93/555764993.db2.gz SILABGNOVQFWGX-JOCHJYFZSA-N 1 2 468.937 3.723 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(C)cc3C)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000020560238 555811053 /nfs/dbraw/zinc/81/10/53/555811053.db2.gz UEFQDOZZSAXIQL-VWLOTQADSA-N 1 2 462.594 3.605 50 0 JHAALO COc1ccc(C[C@]2(CCC(=O)N[C@@H](CCn3cc[nH+]c3)c3ccccc3)CCC(=O)N2)c(F)c1 ZINC000011789494 555824575 /nfs/dbraw/zinc/82/45/75/555824575.db2.gz PLJWAWNAJPGXGQ-IGKIAQTJSA-N 1 2 478.568 3.950 50 0 JHAALO Cn1cc[nH+]c1[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O ZINC000011789681 555824859 /nfs/dbraw/zinc/82/48/59/555824859.db2.gz TUFOZQUJSMYAJZ-QFQXNSOFSA-N 1 2 476.602 3.822 50 0 JHAALO CCn1c(C)[nH+]c2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N(CCO)Cc3ccccc3)c21 ZINC000011790120 555825616 /nfs/dbraw/zinc/82/56/16/555825616.db2.gz JXSSYQFFUZGIFE-UHFFFAOYSA-N 1 2 492.601 3.800 50 0 JHAALO CC[N@H+](CCCNC(=O)CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O)c1ccccc1 ZINC000020574656 555829123 /nfs/dbraw/zinc/82/91/23/555829123.db2.gz QBBYKWXPCPGLLC-UHFFFAOYSA-N 1 2 463.513 3.614 50 0 JHAALO CC[N@@H+](CCCNC(=O)CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O)c1ccccc1 ZINC000020574656 555829126 /nfs/dbraw/zinc/82/91/26/555829126.db2.gz QBBYKWXPCPGLLC-UHFFFAOYSA-N 1 2 463.513 3.614 50 0 JHAALO CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020578027 555832738 /nfs/dbraw/zinc/83/27/38/555832738.db2.gz FEHXVNMFOZPZQK-UHFFFAOYSA-N 1 2 495.645 3.915 50 0 JHAALO Cc1noc(C)c1CO[C@@H]1CN(CC(C)C)C(=O)C[N@@H+](Cc2c[nH]nc2-c2ccccc2)C1 ZINC000014542969 555834056 /nfs/dbraw/zinc/83/40/56/555834056.db2.gz KFWTYRXJHGVSKV-QFIPXVFZSA-N 1 2 451.571 3.567 50 0 JHAALO Cc1noc(C)c1CO[C@@H]1CN(CC(C)C)C(=O)C[N@H+](Cc2c[nH]nc2-c2ccccc2)C1 ZINC000014542969 555834057 /nfs/dbraw/zinc/83/40/57/555834057.db2.gz KFWTYRXJHGVSKV-QFIPXVFZSA-N 1 2 451.571 3.567 50 0 JHAALO CN1C(=O)C[C@](CC(=O)N2CC[NH+](Cc3cccs3)CC2)(c2ccc(-c3ccccc3)cc2)C1=O ZINC000020598858 555840670 /nfs/dbraw/zinc/84/06/70/555840670.db2.gz GGZOAYXFXAYOEX-NDEPHWFRSA-N 1 2 487.625 3.776 50 0 JHAALO COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CC[N@@H+](Cc1nc(-c3ccccc3)cs1)CC2 ZINC000014999944 555844721 /nfs/dbraw/zinc/84/47/21/555844721.db2.gz JLEBQVFBHNURQS-UHFFFAOYSA-N 1 2 490.585 3.562 50 0 JHAALO COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CC[N@H+](Cc1nc(-c3ccccc3)cs1)CC2 ZINC000014999944 555844722 /nfs/dbraw/zinc/84/47/22/555844722.db2.gz JLEBQVFBHNURQS-UHFFFAOYSA-N 1 2 490.585 3.562 50 0 JHAALO COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N(C)Cc3[nH]cc(C)[nH+]3)c21 ZINC000011910358 555857761 /nfs/dbraw/zinc/85/77/61/555857761.db2.gz KMGYWIJKOJVEAT-UHFFFAOYSA-N 1 2 452.559 3.505 50 0 JHAALO Cc1sc(NC(=O)C2CC2)c(C(=O)OCC(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2)c1C ZINC000022202392 555884608 /nfs/dbraw/zinc/88/46/08/555884608.db2.gz IQUDIGRLVDYALP-FQEVSTJZSA-N 1 2 466.563 3.510 50 0 JHAALO CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1 ZINC000012135421 555913325 /nfs/dbraw/zinc/91/33/25/555913325.db2.gz CPDGWFSTLSELCT-NRFANRHFSA-N 1 2 493.633 3.644 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)CCNC(=O)CCC(=O)c1cccs1)c1ccc(Cl)cc1 ZINC000015525583 555913416 /nfs/dbraw/zinc/91/34/16/555913416.db2.gz IICWJFSWMGGCHG-OAQYLSRUSA-N 1 2 458.971 3.510 50 0 JHAALO CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000022286979 555917652 /nfs/dbraw/zinc/91/76/52/555917652.db2.gz WUXKAPQPPFCUPH-JOCHJYFZSA-N 1 2 479.955 3.596 50 0 JHAALO Cn1cc[nH+]c1[C@H]1CCCCN1C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O ZINC000012150880 555923168 /nfs/dbraw/zinc/92/31/68/555923168.db2.gz FFHKTSZCRLRIKF-QDPGVEIFSA-N 1 2 470.573 3.858 50 0 JHAALO C[C@]1(C(=O)NC2CCCCCCC2)Cn2c3ccsc3cc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000015672904 555930815 /nfs/dbraw/zinc/93/08/15/555930815.db2.gz ZFEIGCUMEVDFFV-AREMUKBSSA-N 1 2 486.682 3.869 50 0 JHAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(OC)c(OC)c1)N1CC[NH+](Cc3ccccc3)CC1)S2 ZINC000022854743 555961542 /nfs/dbraw/zinc/96/15/42/555961542.db2.gz LZBCTJQBYNBQOP-QHCPKHFHSA-N 1 2 493.633 3.983 50 0 JHAALO COc1ccccc1C(=O)NC[C@@H](C)Oc1ccc(CN2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000022910017 555967655 /nfs/dbraw/zinc/96/76/55/555967655.db2.gz GTEMYUZCQZXZJX-JOCHJYFZSA-N 1 2 474.605 3.605 50 0 JHAALO COc1ccc(OCC[NH+]2CCN([C@H](C)C(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)cc1 ZINC000022912652 555968079 /nfs/dbraw/zinc/96/80/79/555968079.db2.gz RFPWDJKFLIDPSH-JOCHJYFZSA-N 1 2 487.600 3.950 50 0 JHAALO O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022912874 555968363 /nfs/dbraw/zinc/96/83/63/555968363.db2.gz HXUKEERLRLKYTD-GOTSBHOMSA-N 1 2 451.517 3.581 50 0 JHAALO Cc1cc(=O)c(C(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)nn1-c1ccccc1 ZINC000012393285 555975441 /nfs/dbraw/zinc/97/54/41/555975441.db2.gz WFWOGEAOOXNVRR-UHFFFAOYSA-N 1 2 456.468 3.518 50 0 JHAALO CCn1c2ccccc2c2cc(NC(=O)[C@H](C)[N@@H+]3CCCN(CC(=O)N4CCCC4)CC3)ccc21 ZINC000022922066 555975860 /nfs/dbraw/zinc/97/58/60/555975860.db2.gz BDTBYDSKGKTRQV-NRFANRHFSA-N 1 2 475.637 3.772 50 0 JHAALO CCn1c2ccccc2c2cc(NC(=O)[C@H](C)[N@H+]3CCCN(CC(=O)N4CCCC4)CC3)ccc21 ZINC000022922066 555975863 /nfs/dbraw/zinc/97/58/63/555975863.db2.gz BDTBYDSKGKTRQV-NRFANRHFSA-N 1 2 475.637 3.772 50 0 JHAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000022931633 555984544 /nfs/dbraw/zinc/98/45/44/555984544.db2.gz FPTSLLLPTKWDOW-FQEVSTJZSA-N 1 2 478.618 3.549 50 0 JHAALO O=C(C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000022931633 555984545 /nfs/dbraw/zinc/98/45/45/555984545.db2.gz FPTSLLLPTKWDOW-FQEVSTJZSA-N 1 2 478.618 3.549 50 0 JHAALO Cc1cc2nc(N(CCC[NH+]3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)sc2c(C)c1 ZINC000022997807 555997634 /nfs/dbraw/zinc/99/76/34/555997634.db2.gz RIFVJSJPWXYHGY-QFIPXVFZSA-N 1 2 467.591 3.808 50 0 JHAALO 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O=C(NC[C@@H](c1cccnc1)[N@H+]1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000015882604 556056969 /nfs/dbraw/zinc/05/69/69/556056969.db2.gz WZGTUAXERORRAO-QFIPXVFZSA-N 1 2 452.917 3.728 50 0 JHAALO CC(C)(C)c1ccc(C(=O)N2CCC3(C[C@@H]3C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)cc1 ZINC000012573092 556074092 /nfs/dbraw/zinc/07/40/92/556074092.db2.gz XYHIOQVIIQAFCG-HSZRJFAPSA-N 1 2 460.622 3.970 50 0 JHAALO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)[N@@H+]1CCC[C@H](C(=O)OCC)C1)C[C@@H](C)CC2 ZINC000015982014 556100526 /nfs/dbraw/zinc/10/05/26/556100526.db2.gz SBDAJXJFPZMLAY-JYJNAYRXSA-N 1 2 450.601 3.652 50 0 JHAALO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)[N@H+]1CCC[C@H](C(=O)OCC)C1)C[C@@H](C)CC2 ZINC000015982014 556100528 /nfs/dbraw/zinc/10/05/28/556100528.db2.gz SBDAJXJFPZMLAY-JYJNAYRXSA-N 1 2 450.601 3.652 50 0 JHAALO O=C(CSc1ncccc1C(=O)N1CC[NH+](Cc2cccs2)CC1)Nc1ccc2c(c1)OCO2 ZINC000023956640 556105561 /nfs/dbraw/zinc/10/55/61/556105561.db2.gz SDVMWCKHHXNEDZ-UHFFFAOYSA-N 1 2 496.614 3.561 50 0 JHAALO Cc1nc2ncnn2c(C)c1CCC(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023983177 556110740 /nfs/dbraw/zinc/11/07/40/556110740.db2.gz RTDRIXZJNSXCTH-UHFFFAOYSA-N 1 2 490.558 3.886 50 0 JHAALO O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024301062 556128898 /nfs/dbraw/zinc/12/88/98/556128898.db2.gz NATNJEFSIZPZLO-SANMLTNESA-N 1 2 469.585 3.827 50 0 JHAALO O=C(C[N@@H+]1CCCC[C@@H]1c1nc2ccccc2s1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000012925292 556143378 /nfs/dbraw/zinc/14/33/78/556143378.db2.gz GVLGLNYZVJTHGP-QGZVFWFLSA-N 1 2 452.536 3.943 50 0 JHAALO O=C(C[N@H+]1CCCC[C@@H]1c1nc2ccccc2s1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000012925292 556143382 /nfs/dbraw/zinc/14/33/82/556143382.db2.gz GVLGLNYZVJTHGP-QGZVFWFLSA-N 1 2 452.536 3.943 50 0 JHAALO CC(C)c1ccc(S(=O)(=O)N2CCN(c3nccc(-c4ccc(-n5cc[nH+]c5)cc4)n3)CC2)cc1 ZINC000025149016 556188693 /nfs/dbraw/zinc/18/86/93/556188693.db2.gz SOONJRFIOXEXGN-UHFFFAOYSA-N 1 2 488.617 3.964 50 0 JHAALO COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Nc3nc(N4CCCC4)cc(C)[nH+]3)cc2)c1 ZINC000017013663 556203456 /nfs/dbraw/zinc/20/34/56/556203456.db2.gz UVDWILQVOQQAME-UHFFFAOYSA-N 1 2 469.567 3.947 50 0 JHAALO COc1cn(CC(=O)Nc2cc(C)ccc2C)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000017026381 556206107 /nfs/dbraw/zinc/20/61/07/556206107.db2.gz FOROTSKQVSGDDO-UHFFFAOYSA-N 1 2 478.568 3.574 50 0 JHAALO C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000025584936 556226418 /nfs/dbraw/zinc/22/64/18/556226418.db2.gz PRHSCXKWYMWLAS-FGZHOGPDSA-N 1 2 479.621 3.617 50 0 JHAALO O=C(COc1ccccc1)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017190808 556236593 /nfs/dbraw/zinc/23/65/93/556236593.db2.gz HXGLJLQFWMTMDO-XMMPIXPASA-N 1 2 477.536 3.613 50 0 JHAALO CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)c1 ZINC000013056785 556251694 /nfs/dbraw/zinc/25/16/94/556251694.db2.gz YRWUAQHDVHYNEO-UHFFFAOYSA-N 1 2 463.563 3.871 50 0 JHAALO CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)c1 ZINC000013056785 556251699 /nfs/dbraw/zinc/25/16/99/556251699.db2.gz YRWUAQHDVHYNEO-UHFFFAOYSA-N 1 2 463.563 3.871 50 0 JHAALO COc1ccc(OC)c([C@@H](C)NC(=O)CN2CC[NH+]([C@@H](C)c3nc4ccccc4s3)CC2)c1 ZINC000026893198 556265456 /nfs/dbraw/zinc/26/54/56/556265456.db2.gz CSANXEKXHNVRIG-MSOLQXFVSA-N 1 2 468.623 3.870 50 0 JHAALO C[C@@H](c1nnc(SCC(=O)N[C@H]2CCOc3ccccc32)n1-c1ccc(F)cc1)[NH+](C)C ZINC000027441787 556278421 /nfs/dbraw/zinc/27/84/21/556278421.db2.gz CKPKXXLRZATXBS-KXBFYZLASA-N 1 2 455.559 3.761 50 0 JHAALO CCCOc1cc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)ccc1Br ZINC000027824245 556308440 /nfs/dbraw/zinc/30/84/40/556308440.db2.gz XWRUGCBYWNGBSH-UHFFFAOYSA-N 1 2 453.402 3.744 50 0 JHAALO C[C@@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)[NH+]1CCN(c2ncccn2)CC1 ZINC000013113341 556317609 /nfs/dbraw/zinc/31/76/09/556317609.db2.gz OHFPWIWOKGVVEB-SFHVURJKSA-N 1 2 458.591 3.826 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)NCc1ccc3c(c1)OCO3)CC2 ZINC000013119806 556331840 /nfs/dbraw/zinc/33/18/40/556331840.db2.gz CZVSCDKBRXRZJM-HHHXNRCGSA-N 1 2 460.530 3.696 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)NCc1ccc3c(c1)OCO3)CC2 ZINC000013119806 556331842 /nfs/dbraw/zinc/33/18/42/556331842.db2.gz CZVSCDKBRXRZJM-HHHXNRCGSA-N 1 2 460.530 3.696 50 0 JHAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccccc1SCc1cn2ccccc2n1 ZINC000028505397 556334510 /nfs/dbraw/zinc/33/45/10/556334510.db2.gz FHHOALHIHBXHNS-UHFFFAOYSA-N 1 2 459.575 3.788 50 0 JHAALO COc1ccc(C(=O)Nc2nc(C[N@@H+]3CCC[C@H](C)C3)cs2)cc1S(=O)(=O)NC1CCCC1 ZINC000028682376 556339294 /nfs/dbraw/zinc/33/92/94/556339294.db2.gz GRDVRFWWQQYIJK-INIZCTEOSA-N 1 2 492.667 3.857 50 0 JHAALO COc1ccc(C(=O)Nc2nc(C[N@H+]3CCC[C@H](C)C3)cs2)cc1S(=O)(=O)NC1CCCC1 ZINC000028682376 556339298 /nfs/dbraw/zinc/33/92/98/556339298.db2.gz GRDVRFWWQQYIJK-INIZCTEOSA-N 1 2 492.667 3.857 50 0 JHAALO C[NH+]1CCN(C(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)CC1 ZINC000019791105 556370392 /nfs/dbraw/zinc/37/03/92/556370392.db2.gz XFPWTBCXQMBDKL-HZPDHXFCSA-N 1 2 472.309 3.694 50 0 JHAALO CCc1nn2c(nc(C[N@@H+]3CCc4cc(OC)c(OC)cc4[C@@H]3c3cccs3)cc2=O)s1 ZINC000032753361 556485762 /nfs/dbraw/zinc/48/57/62/556485762.db2.gz CTDHMJMBDACRRR-JOCHJYFZSA-N 1 2 468.604 3.940 50 0 JHAALO CCc1nn2c(nc(C[N@H+]3CCc4cc(OC)c(OC)cc4[C@@H]3c3cccs3)cc2=O)s1 ZINC000032753361 556485763 /nfs/dbraw/zinc/48/57/63/556485763.db2.gz CTDHMJMBDACRRR-JOCHJYFZSA-N 1 2 468.604 3.940 50 0 JHAALO Cc1cccc(C[NH+]2CCN(C(=O)CSc3nc4sc5c(c4c(=O)n3C)CCCC5)CC2)c1 ZINC000032835124 556506940 /nfs/dbraw/zinc/50/69/40/556506940.db2.gz CHOGDCVTNGZXEW-UHFFFAOYSA-N 1 2 482.675 3.619 50 0 JHAALO C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCN(Cc2cn3ccccc3n2)CC1 ZINC000032853687 556511243 /nfs/dbraw/zinc/51/12/43/556511243.db2.gz INIPXAVABPKFGB-JOCHJYFZSA-N 1 2 453.590 3.746 50 0 JHAALO C[N@H+](Cc1nnc(SCCCO)n1-c1cccc(Cl)c1)Cc1cccc2nccnc12 ZINC000055052962 569590619 /nfs/dbraw/zinc/59/06/19/569590619.db2.gz RDAGHPCZGGXBBO-UHFFFAOYSA-N 1 2 454.987 3.970 50 0 JHAALO C[N@@H+](Cc1nnc(SCCCO)n1-c1cccc(Cl)c1)Cc1cccc2nccnc12 ZINC000055052962 569590620 /nfs/dbraw/zinc/59/06/20/569590620.db2.gz RDAGHPCZGGXBBO-UHFFFAOYSA-N 1 2 454.987 3.970 50 0 JHAALO O=S(=O)(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000056896345 569592309 /nfs/dbraw/zinc/59/23/09/569592309.db2.gz HFNRXJPDUOVCNH-HSZRJFAPSA-N 1 2 456.999 3.577 50 0 JHAALO COc1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1OC ZINC000056945657 569592777 /nfs/dbraw/zinc/59/27/77/569592777.db2.gz NFEUBKGEKUIEBU-OAQYLSRUSA-N 1 2 453.514 3.729 50 0 JHAALO CCCCCn1c(C[NH+](Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000057010929 569593904 /nfs/dbraw/zinc/59/39/04/569593904.db2.gz CRNRECBODNKYBD-UHFFFAOYSA-N 1 2 459.594 3.826 50 0 JHAALO COC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl ZINC000057414958 569600482 /nfs/dbraw/zinc/60/04/82/569600482.db2.gz QYQDGEBFKCGBRO-HSZRJFAPSA-N 1 2 468.985 3.560 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@@H]1c1cccc(F)c1 ZINC000057415602 569601081 /nfs/dbraw/zinc/60/10/81/569601081.db2.gz UUYMLEXBMUWXCA-XMMPIXPASA-N 1 2 451.542 3.952 50 0 JHAALO C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-n4cc[nH+]c4)c(F)c3)c2)C1 ZINC000059422025 569603496 /nfs/dbraw/zinc/60/34/96/569603496.db2.gz MUPJVYUSBJLOCB-CALCHBBNSA-N 1 2 456.543 3.930 50 0 JHAALO Cc1[nH+]c2cc(NC(=O)[C@H]3Cc4ccccc4CN3S(C)(=O)=O)ccc2n1-c1ccccc1 ZINC000032971819 569603905 /nfs/dbraw/zinc/60/39/05/569603905.db2.gz ZCHYJJIBDOHGLL-XMMPIXPASA-N 1 2 460.559 3.659 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nc4ccc(OC)cc4s3)c2)CC1 ZINC000032973908 569605164 /nfs/dbraw/zinc/60/51/64/569605164.db2.gz QXZRHABEYZNMDQ-UHFFFAOYSA-N 1 2 495.026 3.537 50 0 JHAALO CCS(=O)(=O)c1ccccc1C(=O)NC1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000059919011 569608150 /nfs/dbraw/zinc/60/81/50/569608150.db2.gz HYALIRHPSZPKHX-UHFFFAOYSA-N 1 2 454.514 3.893 50 0 JHAALO COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)C[NH+]1CCN(c2cccc(C)c2C)CC1 ZINC000061942890 569609455 /nfs/dbraw/zinc/60/94/55/569609455.db2.gz WOFYXFZXGHZKIL-UHFFFAOYSA-N 1 2 454.958 3.985 50 0 JHAALO O=C(Cc1ccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)s1)Nc1ccc(F)cc1Cl ZINC000032999085 569613403 /nfs/dbraw/zinc/61/34/03/569613403.db2.gz BWSVFEXYYCSOHP-UHFFFAOYSA-N 1 2 495.001 3.628 50 0 JHAALO CCN(CC)S(=O)(=O)N1CCC(C(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3C)c2)CC1 ZINC000033019658 569618777 /nfs/dbraw/zinc/61/87/77/569618777.db2.gz YXGFETIHIOBTMX-UHFFFAOYSA-N 1 2 497.665 3.596 50 0 JHAALO Cc1ccc(C(=O)N(Cc2ccccc2)c2ccc(CC(=O)NCC[NH+]3CCOCC3)cc2)cc1 ZINC000034675425 569641153 /nfs/dbraw/zinc/64/11/53/569641153.db2.gz VBANCXFBSKOJFE-UHFFFAOYSA-N 1 2 471.601 3.833 50 0 JHAALO Cc1ccc(N2CCN(c3nc(N(C)C)c4c([nH+]3)CCN(C(=O)c3cccc(F)c3)C4)CC2)cc1 ZINC000034676583 569641329 /nfs/dbraw/zinc/64/13/29/569641329.db2.gz XEJNAAGOPFGHEZ-UHFFFAOYSA-N 1 2 474.584 3.515 50 0 JHAALO COc1ccc(C[NH+]2CCN(Cc3nc(C(=O)Nc4cc(C)ccc4F)co3)CC2)c(OC)c1 ZINC000034678198 569642269 /nfs/dbraw/zinc/64/22/69/569642269.db2.gz MTGCODBOFSGEAT-UHFFFAOYSA-N 1 2 468.529 3.709 50 0 JHAALO CC(C)CC(=O)N1CCc2ccc(O[C@H](C)C(=O)N3CC[NH+](C)CC3)cc2[C@H]1c1ccc(F)cc1 ZINC000034685640 569645087 /nfs/dbraw/zinc/64/50/87/569645087.db2.gz VSXVJXMRCAYSFK-NFQMXDRXSA-N 1 2 481.612 3.887 50 0 JHAALO O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1)N1CCN(c2ccc(F)cc2)CC1 ZINC000065245288 569669984 /nfs/dbraw/zinc/66/99/84/569669984.db2.gz VZDKLUMLOLHMSW-IBGZPJMESA-N 1 2 452.578 3.535 50 0 JHAALO O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1)N1CCN(c2ccc(F)cc2)CC1 ZINC000065245288 569669985 /nfs/dbraw/zinc/66/99/85/569669985.db2.gz VZDKLUMLOLHMSW-IBGZPJMESA-N 1 2 452.578 3.535 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)=NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000067204743 569677444 /nfs/dbraw/zinc/67/74/44/569677444.db2.gz FYMKAYCIMRLEFJ-HXUWFJFHSA-N 1 2 493.004 3.500 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000067204743 569677446 /nfs/dbraw/zinc/67/74/46/569677446.db2.gz FYMKAYCIMRLEFJ-HXUWFJFHSA-N 1 2 493.004 3.500 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)N[C@H]3CCc4ccccc43)[nH]c(=O)c2C1 ZINC000067291444 569685580 /nfs/dbraw/zinc/68/55/80/569685580.db2.gz JUIRSAWDTNHCIH-NRFANRHFSA-N 1 2 476.602 3.645 50 0 JHAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)N[C@H]3CCc4ccccc43)[nH]c(=O)c2C1 ZINC000067291444 569685582 /nfs/dbraw/zinc/68/55/82/569685582.db2.gz JUIRSAWDTNHCIH-NRFANRHFSA-N 1 2 476.602 3.645 50 0 JHAALO CN(C)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(F)cc2)CC3)cc1 ZINC000067291453 569685670 /nfs/dbraw/zinc/68/56/70/569685670.db2.gz AGSXWUISZDSRAA-UHFFFAOYSA-N 1 2 467.570 3.676 50 0 JHAALO CN(C)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(F)cc2)CC3)cc1 ZINC000067291453 569685672 /nfs/dbraw/zinc/68/56/72/569685672.db2.gz AGSXWUISZDSRAA-UHFFFAOYSA-N 1 2 467.570 3.676 50 0 JHAALO COc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)cc1 ZINC000035769033 569710379 /nfs/dbraw/zinc/71/03/79/569710379.db2.gz DNAWOLODBWYUHT-UHFFFAOYSA-N 1 2 476.577 3.672 50 0 JHAALO Cc1cc(Nc2nc(C(=O)NCC[NH+]3CCOCC3)cc3occc32)ccc1Br ZINC000085651260 569713013 /nfs/dbraw/zinc/71/30/13/569713013.db2.gz TVSOOOJHHPFNTO-UHFFFAOYSA-N 1 2 459.344 3.704 50 0 JHAALO O=C(CCNC(=O)c1ccc(Br)cc1)N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000095352936 569722756 /nfs/dbraw/zinc/72/27/56/569722756.db2.gz HBLRQQZGXRWEIR-UHFFFAOYSA-N 1 2 498.343 3.932 50 0 JHAALO O=C(CCn1c(Cc2ccccc2F)nc2cc(Cl)c(Cl)cc21)NCC[NH+]1CCOCC1 ZINC000095544313 569726848 /nfs/dbraw/zinc/72/68/48/569726848.db2.gz VIEONCMPANAGOA-UHFFFAOYSA-N 1 2 479.383 3.912 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3ccc(Cl)cc3)c2)CC1 ZINC000095924689 569729850 /nfs/dbraw/zinc/72/98/50/569729850.db2.gz LMWOGHZINOUHRN-UHFFFAOYSA-N 1 2 470.422 3.592 50 0 JHAALO Cc1[nH+]c(SCc2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)nc(N2CCOCC2)c1C ZINC000095925542 569730272 /nfs/dbraw/zinc/73/02/72/569730272.db2.gz FPWGTVGNVNQPKR-UHFFFAOYSA-N 1 2 492.601 3.881 50 0 JHAALO COc1ccc(-c2nc(NCC[NH+]3CCOCC3)nc3nn(-c4ccc(Cl)cc4)c(N)c32)c(F)c1 ZINC000035929089 569731253 /nfs/dbraw/zinc/73/12/53/569731253.db2.gz DABOGGUMHDYOTG-UHFFFAOYSA-N 1 2 497.962 3.610 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(C)C(=O)N[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000035991123 569744304 /nfs/dbraw/zinc/74/43/04/569744304.db2.gz MHOWFBKTJMVHKF-HSZRJFAPSA-N 1 2 485.625 3.773 50 0 JHAALO CC[C@H](C)N1C(=O)[C@@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2 ZINC000036024508 569750297 /nfs/dbraw/zinc/75/02/97/569750297.db2.gz FSKXLJDFTWGODH-KBXCAEBGSA-N 1 2 462.443 3.729 50 0 JHAALO CC[C@@H](C)CN1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(S(=O)(=O)c1ccc(C)cc1)CC2 ZINC000036027382 569750896 /nfs/dbraw/zinc/75/08/96/569750896.db2.gz JDGLLTLHWVFPEI-YKSBVNFPSA-N 1 2 469.651 3.565 50 0 JHAALO CC[C@@H](C)CN1C(=O)[C@@H](Cc2ccccc2)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2 ZINC000036027376 569750996 /nfs/dbraw/zinc/75/09/96/569750996.db2.gz HYNQCYBMJFPYKX-AUSIDOKSSA-N 1 2 490.069 3.910 50 0 JHAALO CCCN(C)c1cc(C)[nH+]c(SCc2ccc(C(=O)N3CCC[C@H](C(=O)OCC)C3)o2)n1 ZINC000036038920 569752496 /nfs/dbraw/zinc/75/24/96/569752496.db2.gz UAXPROYOGIHPJP-KRWDZBQOSA-N 1 2 460.600 3.932 50 0 JHAALO COc1ccc(CCNC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 ZINC000036255573 569758868 /nfs/dbraw/zinc/75/88/68/569758868.db2.gz HFJALKOJWMLWPD-SANMLTNESA-N 1 2 463.622 3.679 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccc3c(c2)OCO3)CC1 ZINC000036344441 569767072 /nfs/dbraw/zinc/76/70/72/569767072.db2.gz APMPRDFUJAKWKY-HSZRJFAPSA-N 1 2 477.561 3.677 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)cc3OC)C[C@H]2c2ccccc2C)CC1 ZINC000036344931 569767497 /nfs/dbraw/zinc/76/74/97/569767497.db2.gz XOZFUVIXPPSKQH-VWLOTQADSA-N 1 2 493.604 3.965 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccc(C)c3)C[C@@H]2c2cccc(OC)c2)CC1 ZINC000036345638 569767970 /nfs/dbraw/zinc/76/79/70/569767970.db2.gz ZCTMPGIJMFVJMQ-RUZDIDTESA-N 1 2 463.578 3.956 50 0 JHAALO COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn(CCCn4cc[nH+]c4)c(=N)c32)cc1OC ZINC000101143018 569784493 /nfs/dbraw/zinc/78/44/93/569784493.db2.gz YJAKPLZWVGSHMP-JOCHJYFZSA-N 1 2 459.506 3.658 50 0 JHAALO C[N@@H+]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000040025145 569814334 /nfs/dbraw/zinc/81/43/34/569814334.db2.gz ARTBASKYOXYVDW-UHFFFAOYSA-N 1 2 465.501 3.591 50 0 JHAALO C[N@H+]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000040025145 569814335 /nfs/dbraw/zinc/81/43/35/569814335.db2.gz ARTBASKYOXYVDW-UHFFFAOYSA-N 1 2 465.501 3.591 50 0 JHAALO Cc1ccc([C@H](CNC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)[NH+]2CCOCC2)cc1 ZINC000040156862 569821315 /nfs/dbraw/zinc/82/13/15/569821315.db2.gz SBVFCJRRYGVMBX-NRFANRHFSA-N 1 2 454.958 3.821 50 0 JHAALO C[C@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CC[NH+](CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000103281994 569834128 /nfs/dbraw/zinc/83/41/28/569834128.db2.gz HOMYAHGTCQRRCA-VAMGGRTRSA-N 1 2 493.677 3.835 50 0 JHAALO C[C@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CC[NH+](CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000103281997 569834325 /nfs/dbraw/zinc/83/43/25/569834325.db2.gz HOMYAHGTCQRRCA-HSALFYBXSA-N 1 2 493.677 3.835 50 0 JHAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1cc(-c2ccco2)on1 ZINC000049486158 569848089 /nfs/dbraw/zinc/84/80/89/569848089.db2.gz DKXFLQKBGKTFDI-FQEVSTJZSA-N 1 2 450.470 3.960 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccccc2F)C1 ZINC000105008496 569850094 /nfs/dbraw/zinc/85/00/94/569850094.db2.gz DJAGFMZZNVCFAK-NTKDMRAZSA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccccc2F)C1 ZINC000105008496 569850095 /nfs/dbraw/zinc/85/00/95/569850095.db2.gz DJAGFMZZNVCFAK-NTKDMRAZSA-N 1 2 467.541 3.787 50 0 JHAALO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000138057999 569865618 /nfs/dbraw/zinc/86/56/18/569865618.db2.gz XDTVKLGGNGEFCO-VPBXCIAMSA-N 1 2 470.525 3.942 50 0 JHAALO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000138057999 569865619 /nfs/dbraw/zinc/86/56/19/569865619.db2.gz XDTVKLGGNGEFCO-VPBXCIAMSA-N 1 2 470.525 3.942 50 0 JHAALO CC[N@H+](CCCNC(=O)[C@H]1[C@H]2C(=O)N(Cc3ccccc3Cl)C[C@@]23C=C[C@@H]1O3)c1cccc(C)c1 ZINC000225438917 569996898 /nfs/dbraw/zinc/99/68/98/569996898.db2.gz YMJWAMOJAQRBMF-GIBNYFNHSA-N 1 2 494.035 3.963 50 0 JHAALO CC[N@@H+](CCCNC(=O)[C@H]1[C@H]2C(=O)N(Cc3ccccc3Cl)C[C@@]23C=C[C@@H]1O3)c1cccc(C)c1 ZINC000225438917 569996899 /nfs/dbraw/zinc/99/68/99/569996899.db2.gz YMJWAMOJAQRBMF-GIBNYFNHSA-N 1 2 494.035 3.963 50 0 JHAALO COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000226075146 570036035 /nfs/dbraw/zinc/03/60/35/570036035.db2.gz KXCDMETUQIWSJK-UHFFFAOYSA-N 1 2 463.578 3.770 50 0 JHAALO C[C@@H]1CCC[C@H](C)[C@@]12NC(=O)N(C[N@@H+]1CCC[C@H](c3nnc4ccc(C(F)(F)F)cn43)C1)C2=O ZINC000252457333 570081092 /nfs/dbraw/zinc/08/10/92/570081092.db2.gz ZPZUYZLSEUBPNI-CJKQYIFKSA-N 1 2 478.519 3.632 50 0 JHAALO C[C@@H]1CCC[C@H](C)[C@@]12NC(=O)N(C[N@H+]1CCC[C@H](c3nnc4ccc(C(F)(F)F)cn43)C1)C2=O ZINC000252457333 570081094 /nfs/dbraw/zinc/08/10/94/570081094.db2.gz ZPZUYZLSEUBPNI-CJKQYIFKSA-N 1 2 478.519 3.632 50 0 JHAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1)c1ccc2[nH]ccc2c1 ZINC000263616171 570172942 /nfs/dbraw/zinc/17/29/42/570172942.db2.gz HMKDPTBFYWTNBW-RUZDIDTESA-N 1 2 474.540 3.564 50 0 JHAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccccc2F)C3)CC1)c1ccc2cc[nH]c2c1 ZINC000263615914 570172946 /nfs/dbraw/zinc/17/29/46/570172946.db2.gz FXLIXTVRHRGPKB-RUZDIDTESA-N 1 2 474.540 3.564 50 0 JHAALO CCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C)[nH+]c3ccccc32)sc2c1CCCC2 ZINC000003256108 194253350 /nfs/dbraw/zinc/25/33/50/194253350.db2.gz YJDZQINRZBYLTF-UHFFFAOYSA-N 1 2 455.536 3.644 50 0 JHAALO COc1ccc(CN2C(SCc3ccccc3Cl)=[NH+][C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000008991487 194497944 /nfs/dbraw/zinc/49/79/44/194497944.db2.gz OFHRDHVLNFOBBR-MSOLQXFVSA-N 1 2 467.012 3.628 50 0 JHAALO COc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009866775 195004233 /nfs/dbraw/zinc/00/42/33/195004233.db2.gz AJYYJPUOOUSSNP-KRWDZBQOSA-N 1 2 477.594 3.678 50 0 JHAALO CCCn1nnnc1Cn1c(C[NH+]2CCCCC2)nc2scc(-c3cccs3)c2c1=O ZINC000012614000 195054395 /nfs/dbraw/zinc/05/43/95/195054395.db2.gz DXUKEQNFKPLFMR-UHFFFAOYSA-N 1 2 455.613 3.617 50 0 JHAALO Cc1ccc(C(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)cc1NC(=O)c1ccco1 ZINC000012614899 195054748 /nfs/dbraw/zinc/05/47/48/195054748.db2.gz XZWWNHSAGNDVJO-UHFFFAOYSA-N 1 2 460.534 3.673 50 0 JHAALO COc1ccc(C(=O)NC[C@@H](c2cccc(F)c2)[NH+](C)C)cc1S(=O)(=O)Nc1ccc(C)cc1 ZINC000012734390 195099994 /nfs/dbraw/zinc/09/99/94/195099994.db2.gz QQXFGMJMQNUKMG-QFIPXVFZSA-N 1 2 485.581 3.976 50 0 JHAALO CNC(=O)c1ccc(NC(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)cc1 ZINC000012753256 195107343 /nfs/dbraw/zinc/10/73/43/195107343.db2.gz HEODCXUZYVKYHV-XMMPIXPASA-N 1 2 465.575 3.711 50 0 JHAALO CNC(=O)c1ccc(NC(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)cc1 ZINC000012753256 195107344 /nfs/dbraw/zinc/10/73/44/195107344.db2.gz HEODCXUZYVKYHV-XMMPIXPASA-N 1 2 465.575 3.711 50 0 JHAALO Cn1c(SCC(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000012788649 195129963 /nfs/dbraw/zinc/12/99/63/195129963.db2.gz NVUMVGZQKNIJOA-QHCPKHFHSA-N 1 2 493.677 3.889 50 0 JHAALO Cn1c(SCC(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000012788649 195129965 /nfs/dbraw/zinc/12/99/65/195129965.db2.gz NVUMVGZQKNIJOA-QHCPKHFHSA-N 1 2 493.677 3.889 50 0 JHAALO COc1cc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccc(C)cc2)cc(OC)c1Br ZINC000012905412 195179433 /nfs/dbraw/zinc/17/94/33/195179433.db2.gz ZRPHBZRTTKNZMY-GOSISDBHSA-N 1 2 463.372 3.578 50 0 JHAALO CCOc1ccc(Nc2nc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cs2)cc1 ZINC000020989268 195261890 /nfs/dbraw/zinc/26/18/90/195261890.db2.gz ZIJPLXXPFDNOTC-UHFFFAOYSA-N 1 2 466.563 3.972 50 0 JHAALO CC(C)[C@@H](NC(=O)c1ccccn1)c1nnc2n1CC[N@@H+](C/C(Cl)=C/c1ccccc1)CC2 ZINC000020993047 195262763 /nfs/dbraw/zinc/26/27/63/195262763.db2.gz QYZCJEQIPZENJN-VUHHOQONSA-N 1 2 465.001 3.938 50 0 JHAALO CC(C)[C@@H](NC(=O)c1ccccn1)c1nnc2n1CC[N@H+](C/C(Cl)=C/c1ccccc1)CC2 ZINC000020993047 195262765 /nfs/dbraw/zinc/26/27/65/195262765.db2.gz QYZCJEQIPZENJN-VUHHOQONSA-N 1 2 465.001 3.938 50 0 JHAALO O=C(C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1)N1CCC2(CC1)OCCO2 ZINC000021158830 195285583 /nfs/dbraw/zinc/28/55/83/195285583.db2.gz UEZUKLJVMFAOPW-UHFFFAOYSA-N 1 2 478.568 3.806 50 0 JHAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc(N2CCOCC2)[nH+]1 ZINC000021794913 195322017 /nfs/dbraw/zinc/32/20/17/195322017.db2.gz XRUHTIIFCYRIOL-UHFFFAOYSA-N 1 2 459.959 3.819 50 0 JHAALO Cc1[nH+]c(CC(C)C)nc(N2CCN(S(C)(=O)=O)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317782 130062283 /nfs/dbraw/zinc/06/22/83/130062283.db2.gz XQYWSICEBSIGMR-UHFFFAOYSA-N 1 2 471.454 3.963 50 0 JHAALO CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CC[NH+](C/C=C/c4ccccc4)CC3)C2=O)cc1 ZINC000096514169 130113824 /nfs/dbraw/zinc/11/38/24/130113824.db2.gz FREILWSEABWCLG-HJKZNEBBSA-N 1 2 475.589 3.606 50 0 biogenic JHAALO CCOC(=O)[C@@H]1CCC[N@@H+]([C@H](c2ccc(OCC)c(OC)c2)C2Sc3nc(C)nn3C2=O)C1 ZINC000102879028 130353325 /nfs/dbraw/zinc/35/33/25/130353325.db2.gz YEEAFOJBHJZCJG-VQIMIIECSA-N 1 2 474.583 3.577 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@H+]([C@H](c2ccc(OCC)c(OC)c2)C2Sc3nc(C)nn3C2=O)C1 ZINC000102879028 130353328 /nfs/dbraw/zinc/35/33/28/130353328.db2.gz YEEAFOJBHJZCJG-VQIMIIECSA-N 1 2 474.583 3.577 50 0 JHAALO CCC[NH+]1CCN(S(=O)(=O)c2cc(-c3nc(-c4ccc(F)cc4)no3)sc2C)CC1 ZINC000046141392 519859009 /nfs/dbraw/zinc/85/90/09/519859009.db2.gz LQAYJBSMMPFKCC-UHFFFAOYSA-N 1 2 450.561 3.629 50 0 JHAALO 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CC(=O)Nc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)cc1 ZINC000015006881 555851629 /nfs/dbraw/zinc/85/16/29/555851629.db2.gz SGZLWWODEUVPGY-JOCHJYFZSA-N 1 2 466.611 3.735 50 0 JHAALO Cc1ccc(Nc2cc(N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)[nH+]c(C)n2)cc1 ZINC000021794707 555856352 /nfs/dbraw/zinc/85/63/52/555856352.db2.gz UZDYISNCCYWQMK-UHFFFAOYSA-N 1 2 451.596 3.965 50 0 JHAALO COc1ccc(NC(=O)c2ccc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)cc1 ZINC000022089733 555872874 /nfs/dbraw/zinc/87/28/74/555872874.db2.gz JTVJQZFSPZLLAJ-UHFFFAOYSA-N 1 2 459.546 3.994 50 0 JHAALO COC(=O)c1sccc1S(=O)(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000015423786 555908385 /nfs/dbraw/zinc/90/83/85/555908385.db2.gz RJZBBLGUDIHMTB-UHFFFAOYSA-N 1 2 456.589 3.631 50 0 JHAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000015638094 555921283 /nfs/dbraw/zinc/92/12/83/555921283.db2.gz IGRFPWJEBFNQQI-XBXARRHUSA-N 1 2 484.405 3.590 50 0 JHAALO CCOC(=O)C1CC[NH+]([C@@H](c2ccc(OCC)cc2)C2Sc3nc(CC)nn3C2=O)CC1 ZINC000022853539 555960139 /nfs/dbraw/zinc/96/01/39/555960139.db2.gz XDVIBTZXTPCUGM-IBGZPJMESA-N 1 2 458.584 3.822 50 0 JHAALO O=S(=O)(NC[C@@H](c1cccs1)[N@@H+]1CCc2ccccc2C1)c1ccc2c(c1)OCCO2 ZINC000022908004 555965244 /nfs/dbraw/zinc/96/52/44/555965244.db2.gz CUEAHYXGHKZGIB-FQEVSTJZSA-N 1 2 456.589 3.597 50 0 JHAALO O=S(=O)(NC[C@@H](c1cccs1)[N@H+]1CCc2ccccc2C1)c1ccc2c(c1)OCCO2 ZINC000022908004 555965245 /nfs/dbraw/zinc/96/52/45/555965245.db2.gz CUEAHYXGHKZGIB-FQEVSTJZSA-N 1 2 456.589 3.597 50 0 JHAALO CC[N@H+](CCCNC(=O)[C@H]1CCCN(c2nnc(-n3cccc3)s2)C1)c1cccc(C)c1 ZINC000015728120 555968044 /nfs/dbraw/zinc/96/80/44/555968044.db2.gz LGZOLHLWRRXELE-FQEVSTJZSA-N 1 2 452.628 3.886 50 0 JHAALO CC[N@@H+](CCCNC(=O)[C@H]1CCCN(c2nnc(-n3cccc3)s2)C1)c1cccc(C)c1 ZINC000015728120 555968046 /nfs/dbraw/zinc/96/80/46/555968046.db2.gz LGZOLHLWRRXELE-FQEVSTJZSA-N 1 2 452.628 3.886 50 0 JHAALO COc1ccc(NC(=O)[C@@H](c2ccccc2)[N@@H+]2CCCN(CC(=O)NC(C)(C)C)CC2)cc1Cl ZINC000022925546 555977853 /nfs/dbraw/zinc/97/78/53/555977853.db2.gz JFJVAUDLRBKGEM-XMMPIXPASA-N 1 2 487.044 3.951 50 0 JHAALO COc1ccc(NC(=O)[C@@H](c2ccccc2)[N@H+]2CCCN(CC(=O)NC(C)(C)C)CC2)cc1Cl ZINC000022925546 555977855 /nfs/dbraw/zinc/97/78/55/555977855.db2.gz JFJVAUDLRBKGEM-XMMPIXPASA-N 1 2 487.044 3.951 50 0 JHAALO Cc1ccc(NC(=O)CN2CC[NH+](C[C@H](O)COc3ccc(Oc4ccccc4)cc3)CC2)cc1 ZINC000022933279 555985543 /nfs/dbraw/zinc/98/55/43/555985543.db2.gz UPVRHUPHPKPAFM-DEOSSOPVSA-N 1 2 475.589 3.783 50 0 JHAALO C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012521496 555993043 /nfs/dbraw/zinc/99/30/43/555993043.db2.gz AGPXLLXAJWNLQJ-GOSISDBHSA-N 1 2 462.516 3.691 50 0 JHAALO Cc1n[nH]cc1CNC(=O)c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)c(C)o2)cc1 ZINC000015785923 556005064 /nfs/dbraw/zinc/00/50/64/556005064.db2.gz SIIJUNLMUSIVEZ-UHFFFAOYSA-N 1 2 470.577 3.934 50 0 JHAALO C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000023079681 556006356 /nfs/dbraw/zinc/00/63/56/556006356.db2.gz VKVHCLCNOPGPBJ-MRXNPFEDSA-N 1 2 477.594 3.542 50 0 JHAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000023248606 556034376 /nfs/dbraw/zinc/03/43/76/556034376.db2.gz RQWSKIKEJWMYNV-UHFFFAOYSA-N 1 2 455.864 3.844 50 0 JHAALO CCN1C[C@@H](C[N@H+](C)CC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)Oc2ccccc21 ZINC000012557872 556046529 /nfs/dbraw/zinc/04/65/29/556046529.db2.gz JPINOQQGVZFDQI-GOSISDBHSA-N 1 2 481.515 3.888 50 0 JHAALO CCN1C[C@@H](C[N@@H+](C)CC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)Oc2ccccc21 ZINC000012557872 556046532 /nfs/dbraw/zinc/04/65/32/556046532.db2.gz JPINOQQGVZFDQI-GOSISDBHSA-N 1 2 481.515 3.888 50 0 JHAALO CCOC(=O)C1C(C[N@H+](C)Cc2ccccc2N2CCCCC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000012558198 556047122 /nfs/dbraw/zinc/04/71/22/556047122.db2.gz FDAKZYQYGZRCKC-SANMLTNESA-N 1 2 492.620 3.989 50 0 JHAALO CCOC(=O)C1C(C[N@@H+](C)Cc2ccccc2N2CCCCC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000012558198 556047125 /nfs/dbraw/zinc/04/71/25/556047125.db2.gz FDAKZYQYGZRCKC-SANMLTNESA-N 1 2 492.620 3.989 50 0 JHAALO CCOC(=O)C1=C(C[N@H+](C)Cc2ccccc2N2CCCCC2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000012558198 556047127 /nfs/dbraw/zinc/04/71/27/556047127.db2.gz FDAKZYQYGZRCKC-SANMLTNESA-N 1 2 492.620 3.989 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+](C)Cc2ccccc2N2CCCCC2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000012558198 556047128 /nfs/dbraw/zinc/04/71/28/556047128.db2.gz FDAKZYQYGZRCKC-SANMLTNESA-N 1 2 492.620 3.989 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(F)cc1 ZINC000012559851 556051171 /nfs/dbraw/zinc/05/11/71/556051171.db2.gz PIHAHZRWMJRQCR-NRFANRHFSA-N 1 2 490.988 3.907 50 0 JHAALO CC(=O)N[C@H](CC(C)C)C(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4cccs4)n3)c2)CC1 ZINC000023431446 556055990 /nfs/dbraw/zinc/05/59/90/556055990.db2.gz UWBFQBRLENFZCA-OAQYLSRUSA-N 1 2 481.622 3.660 50 0 JHAALO COc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)c2[nH+]ccn2C)cc1 ZINC000012576201 556075693 /nfs/dbraw/zinc/07/56/93/556075693.db2.gz HBSQDUATISLVKD-IECBHUPTSA-N 1 2 496.633 3.615 50 0 JHAALO COc1ccc(NC(=O)CCC(=O)Nc2ccc3[nH+]c(N4CCOCC4)cc(C)c3c2)c(OC)c1 ZINC000015942146 556077389 /nfs/dbraw/zinc/07/73/89/556077389.db2.gz AHLPDYNYDCKFCO-UHFFFAOYSA-N 1 2 478.549 3.754 50 0 JHAALO O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CC[NH+](Cc2cccs2)CC1 ZINC000023736080 556086515 /nfs/dbraw/zinc/08/65/15/556086515.db2.gz CYXDGZNSEOAETQ-UHFFFAOYSA-N 1 2 482.071 3.924 50 0 JHAALO O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000023935645 556101976 /nfs/dbraw/zinc/10/19/76/556101976.db2.gz AMZHTGYQOXJVRV-UHFFFAOYSA-N 1 2 455.609 3.905 50 0 JHAALO O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CC[NH+](Cc2cccs2)CC1 ZINC000023936548 556102705 /nfs/dbraw/zinc/10/27/05/556102705.db2.gz ZRFHPBCNUKMDSI-UHFFFAOYSA-N 1 2 483.659 3.646 50 0 JHAALO O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CC[NH+](Cc2ccsc2)CC1 ZINC000023956774 556105907 /nfs/dbraw/zinc/10/59/07/556105907.db2.gz VOLPUJQFMLJTNW-UHFFFAOYSA-N 1 2 468.579 3.670 50 0 JHAALO Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N[C@H](C[NH+]3CCOCC3)c3ccccc3)c2)c1 ZINC000023967606 556106925 /nfs/dbraw/zinc/10/69/25/556106925.db2.gz HFBMIDOHEYMEBM-RUZDIDTESA-N 1 2 479.602 3.599 50 0 JHAALO CC(C)CNC(=O)C[NH+]1CCN(c2nc(-c3cccs3)nc3sc4c(c32)CCC4)CC1 ZINC000012907836 556126906 /nfs/dbraw/zinc/12/69/06/556126906.db2.gz CLWBPSMMJBLBCK-UHFFFAOYSA-N 1 2 455.653 3.803 50 0 JHAALO COc1ccc2c(C)c(CCC(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)c(=O)oc2c1 ZINC000024528406 556134535 /nfs/dbraw/zinc/13/45/35/556134535.db2.gz DUWNJBQVBSAKFQ-UHFFFAOYSA-N 1 2 484.980 3.919 50 0 JHAALO Cc1ccccc1C[NH+]1CCN(C(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)CC1 ZINC000012915853 556135234 /nfs/dbraw/zinc/13/52/34/556135234.db2.gz HAEFGFNICHBWHY-UHFFFAOYSA-N 1 2 470.495 3.826 50 0 JHAALO CCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(C(C)C)C1=O ZINC000016570977 556143383 /nfs/dbraw/zinc/14/33/83/556143383.db2.gz FZTMKJCFXWNXRJ-UHFFFAOYSA-O 1 2 451.934 3.535 50 0 JHAALO Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2ccc(C)cc2)C(=O)N(C2CCCCC2)C1=O ZINC000016571074 556143780 /nfs/dbraw/zinc/14/37/80/556143780.db2.gz ONXBLVQFWSJJTG-UHFFFAOYSA-O 1 2 461.517 3.691 50 0 JHAALO Cc1cc(C)c[n+](C2=C(c3c(=O)n(-c4ccccc4)[nH]c3C(C)C)C(=O)N(CC(C)C)C2=O)c1 ZINC000016571157 556144091 /nfs/dbraw/zinc/14/40/91/556144091.db2.gz MYFUYQPZNQPPQC-UHFFFAOYSA-O 1 2 459.570 3.999 50 0 JHAALO Cc1ccc(-n2c(SCC(=O)NCC(C)(C)[NH+]3CCOCC3)nnc2-c2ccccc2)cc1 ZINC000024757977 556150976 /nfs/dbraw/zinc/15/09/76/556150976.db2.gz HJCGGNZQFCGYIU-UHFFFAOYSA-N 1 2 465.623 3.562 50 0 JHAALO Cc1ccc(-c2noc(CCC[NH+]3CCN(C(=O)COc4ccccc4Cl)CC3)n2)cc1 ZINC000024823093 556156853 /nfs/dbraw/zinc/15/68/53/556156853.db2.gz AXADVBKBIMGFJE-UHFFFAOYSA-N 1 2 454.958 3.854 50 0 JHAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(I)cc1 ZINC000012995051 556187076 /nfs/dbraw/zinc/18/70/76/556187076.db2.gz PCEQFWJKEZJSQN-MRXNPFEDSA-N 1 2 456.349 3.972 50 0 JHAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(I)cc1 ZINC000012995051 556187081 /nfs/dbraw/zinc/18/70/81/556187081.db2.gz PCEQFWJKEZJSQN-MRXNPFEDSA-N 1 2 456.349 3.972 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H](C)c3ccccc3Cl)c2)CC1 ZINC000013004004 556196282 /nfs/dbraw/zinc/19/62/82/556196282.db2.gz UFBFXHOIUJRKMG-OAHLLOKOSA-N 1 2 470.422 3.811 50 0 JHAALO C[C@@H]1CCCC[C@H]1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000013011687 556203596 /nfs/dbraw/zinc/20/35/96/556203596.db2.gz IEJGACWLYGAHGN-HYBUGGRVSA-N 1 2 455.624 3.502 50 0 JHAALO Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)Sc2[nH+]cnc3c2cnn3-c2ccccc2)cc1 ZINC000013037885 556233430 /nfs/dbraw/zinc/23/34/30/556233430.db2.gz KTPVSQUPSQCTHU-KRWDZBQOSA-N 1 2 460.563 3.702 50 0 JHAALO C[N@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1ccccc1Cl ZINC000013038130 556235074 /nfs/dbraw/zinc/23/50/74/556235074.db2.gz YDGBWAIMGUYCNE-UHFFFAOYSA-N 1 2 456.395 3.848 50 0 JHAALO C[N@@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1ccccc1Cl ZINC000013038130 556235076 /nfs/dbraw/zinc/23/50/76/556235076.db2.gz YDGBWAIMGUYCNE-UHFFFAOYSA-N 1 2 456.395 3.848 50 0 JHAALO COc1ccc(OC)c([C@@H](C)NC(=O)CN2CC[NH+]([C@H](C)c3nc4ccccc4s3)CC2)c1 ZINC000026893207 556265423 /nfs/dbraw/zinc/26/54/23/556265423.db2.gz CSANXEKXHNVRIG-QZTJIDSGSA-N 1 2 468.623 3.870 50 0 JHAALO CCn1c(SCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)nc2sc(C)c(C)c2c1=O ZINC000019058579 556327325 /nfs/dbraw/zinc/32/73/25/556327325.db2.gz SJCWJTHCECDKKR-UHFFFAOYSA-N 1 2 472.636 3.658 50 0 JHAALO CC(=O)Nc1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc2ncn(Cc3ccc(F)cc3)c21 ZINC000019112508 556331018 /nfs/dbraw/zinc/33/10/18/556331018.db2.gz KUYHQUXYKXOOIU-UHFFFAOYSA-N 1 2 472.524 3.540 50 0 JHAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)NC(=O)Nc1ccccc1 ZINC000029145146 556348144 /nfs/dbraw/zinc/34/81/44/556348144.db2.gz OBKZUCCGFALJPW-GJZGRUSLSA-N 1 2 456.547 3.858 50 0 JHAALO NC(=O)COc1ccccc1C(=O)N1CC[NH+](Cc2ccc(-c3ccccc3Cl)s2)CC1 ZINC000029255667 556349338 /nfs/dbraw/zinc/34/93/38/556349338.db2.gz WJTVKXSMDCGQFI-UHFFFAOYSA-N 1 2 469.994 3.891 50 0 JHAALO O=C(COc1ccc(-c2cnccn2)cc1C[NH+]1CCOCC1)NCc1cccc(C(F)(F)F)c1 ZINC000019742780 556365243 /nfs/dbraw/zinc/36/52/43/556365243.db2.gz CQWIMJFDPIUVPG-UHFFFAOYSA-N 1 2 486.494 3.690 50 0 JHAALO COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CC[N@H+](Cc2ccc(Cl)cc2)CC3)cc1 ZINC000019745253 556365930 /nfs/dbraw/zinc/36/59/30/556365930.db2.gz LLVINCGFUCECRC-UHFFFAOYSA-N 1 2 481.980 3.507 50 0 JHAALO COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CC[N@@H+](Cc2ccc(Cl)cc2)CC3)cc1 ZINC000019745253 556365933 /nfs/dbraw/zinc/36/59/33/556365933.db2.gz LLVINCGFUCECRC-UHFFFAOYSA-N 1 2 481.980 3.507 50 0 JHAALO COc1ccc(CN2CC[NH+](Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1Br ZINC000019782039 556369630 /nfs/dbraw/zinc/36/96/30/556369630.db2.gz HYRJILDJLQMSMC-UHFFFAOYSA-N 1 2 465.388 3.801 50 0 JHAALO COc1ccc(C(=O)Nc2cccc(Cn3cc[nH+]c3)c2)cc1S(=O)(=O)N1CCCC[C@@H]1C ZINC000031804502 556405110 /nfs/dbraw/zinc/40/51/10/556405110.db2.gz CNBHNTKKHDCBMS-SFHVURJKSA-N 1 2 468.579 3.755 50 0 JHAALO Cc1cc(C(=O)NC[C@@H](c2c(F)cccc2Cl)[NH+]2CCCC2)cc(S(=O)(=O)N(C)C)c1C ZINC000031894808 556409609 /nfs/dbraw/zinc/40/96/09/556409609.db2.gz WDSBCVSOVIJGQJ-FQEVSTJZSA-N 1 2 482.021 3.913 50 0 JHAALO COc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000032622226 556451728 /nfs/dbraw/zinc/45/17/28/556451728.db2.gz QXVSYRBCBFSBFG-DEOSSOPVSA-N 1 2 462.546 3.686 50 0 JHAALO Cc1nc(NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)sc1Cc1ccc2c(c1)OCO2 ZINC000032744464 556482193 /nfs/dbraw/zinc/48/21/93/556482193.db2.gz HVYICWKAYMPHJI-UHFFFAOYSA-N 1 2 451.548 3.856 50 0 JHAALO Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N[C@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000032765311 556488845 /nfs/dbraw/zinc/48/88/45/556488845.db2.gz IFYSEBCWBOKDOP-SFHVURJKSA-N 1 2 482.997 3.735 50 0 JHAALO Cc1ccc(C)c(NC(=O)[C@@H]([NH2+]Cc2ccccc2S(=O)(=O)N2CCOCC2)c2ccccc2)c1 ZINC000032865673 556515817 /nfs/dbraw/zinc/51/58/17/556515817.db2.gz QZFQOGUIFBWPLV-SANMLTNESA-N 1 2 493.629 3.794 50 0 JHAALO O=C(C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)N(Cc1ccccc1)CC(F)(F)F ZINC000032888426 556522919 /nfs/dbraw/zinc/52/29/19/556522919.db2.gz BRQYQJGDIMNJTR-UHFFFAOYSA-N 1 2 476.495 3.944 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000059860640 563209380 /nfs/dbraw/zinc/20/93/80/563209380.db2.gz DUDSHDJCDJNBLF-UHFFFAOYSA-N 1 2 450.539 3.504 50 0 JHAALO COc1cc(-c2nc(C(=O)N3CC[NH+](CCc4ccncc4)CC3)c(C)s2)cc(OC)c1OC ZINC000055402561 569591775 /nfs/dbraw/zinc/59/17/75/569591775.db2.gz ZPHJWGUHAOGVCT-UHFFFAOYSA-N 1 2 482.606 3.540 50 0 JHAALO Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)c(C)c1 ZINC000056896331 569592326 /nfs/dbraw/zinc/59/23/26/569592326.db2.gz UCRLWRIXZNOJLU-VWLOTQADSA-N 1 2 464.635 3.849 50 0 JHAALO COc1ccc(Br)cc1C[N@H+](C)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 ZINC000008719347 569597431 /nfs/dbraw/zinc/59/74/31/569597431.db2.gz NTJHDBLDPFCWEG-HNNXBMFYSA-N 1 2 498.443 3.603 50 0 JHAALO COc1ccc(Br)cc1C[N@@H+](C)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 ZINC000008719347 569597433 /nfs/dbraw/zinc/59/74/33/569597433.db2.gz NTJHDBLDPFCWEG-HNNXBMFYSA-N 1 2 498.443 3.603 50 0 JHAALO COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)C[NH+]2CCN(c3ccccc3O)CC2)cc1 ZINC000057364045 569599317 /nfs/dbraw/zinc/59/93/17/569599317.db2.gz UREJGIBFPKDZKB-SANMLTNESA-N 1 2 470.573 3.901 50 0 JHAALO CCOc1ccc([C@@H]2NC(=O)NC(C[NH+]3CCC(Cc4ccccc4)CC3)=C2C(=O)OC)cc1 ZINC000057415333 569600582 /nfs/dbraw/zinc/60/05/82/569600582.db2.gz HGRIDEDEGGMPFX-VWLOTQADSA-N 1 2 463.578 3.821 50 0 JHAALO CN(C)C(=O)C[NH+]1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)CC1 ZINC000062573821 569611381 /nfs/dbraw/zinc/61/13/81/569611381.db2.gz JDWUFOOOKXRICD-OUKQBFOZSA-N 1 2 483.572 3.531 50 0 JHAALO CCOc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(OC)cc2)CC3)cc1 ZINC000033331750 569624215 /nfs/dbraw/zinc/62/42/15/569624215.db2.gz DVZVXRQWMPLGEM-UHFFFAOYSA-N 1 2 480.590 3.879 50 0 JHAALO CCOc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(OC)cc2)CC3)cc1 ZINC000033331750 569624216 /nfs/dbraw/zinc/62/42/16/569624216.db2.gz DVZVXRQWMPLGEM-UHFFFAOYSA-N 1 2 480.590 3.879 50 0 JHAALO CCc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCC2)N(CCC[NH+]2CCOCC2)C3=O)s1 ZINC000033331721 569624252 /nfs/dbraw/zinc/62/42/52/569624252.db2.gz QZULVSLEBCEEEC-SANMLTNESA-N 1 2 486.682 3.651 50 0 JHAALO Cc1ccc(Nc2nc(N3CCN(C(=O)Nc4ccc5c(c4)OCCO5)CC3)cc(C)[nH+]2)cc1 ZINC000064800431 569631219 /nfs/dbraw/zinc/63/12/19/569631219.db2.gz UAQLDZWHCAXANZ-UHFFFAOYSA-N 1 2 460.538 3.962 50 0 JHAALO COc1ccc(C[NH+]2CCN(c3ccc(-c4nc(-c5ccccc5)no4)nn3)CC2)c(OC)c1OC ZINC000064837841 569637125 /nfs/dbraw/zinc/63/71/25/569637125.db2.gz JKYNEIBZQSRWRM-UHFFFAOYSA-N 1 2 488.548 3.542 50 0 JHAALO CC[C@H](C(=O)N1CCc2[nH+]c(N3CCN(c4ccccc4)CC3)nc(N(C)C)c2C1)c1ccccc1 ZINC000034756340 569656460 /nfs/dbraw/zinc/65/64/60/569656460.db2.gz UFOVDIWPJGFBAE-DEOSSOPVSA-N 1 2 484.648 3.948 50 0 JHAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccco1 ZINC000034829882 569663709 /nfs/dbraw/zinc/66/37/09/569663709.db2.gz LWEAVBJPTQJZQX-OSPHWJPCSA-N 1 2 467.566 3.801 50 0 JHAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccco1 ZINC000034829882 569663710 /nfs/dbraw/zinc/66/37/10/569663710.db2.gz LWEAVBJPTQJZQX-OSPHWJPCSA-N 1 2 467.566 3.801 50 0 JHAALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)CC2)nc[nH+]1 ZINC000065274215 569670156 /nfs/dbraw/zinc/67/01/56/569670156.db2.gz MDTMWYNLCMJLJN-UHFFFAOYSA-N 1 2 466.630 3.653 50 0 JHAALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)CC2)[nH+]cn1 ZINC000065274215 569670157 /nfs/dbraw/zinc/67/01/57/569670157.db2.gz MDTMWYNLCMJLJN-UHFFFAOYSA-N 1 2 466.630 3.653 50 0 JHAALO COc1cc(OC)c(NC(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)[nH+]3)CC2)cc1Cl ZINC000065365928 569675432 /nfs/dbraw/zinc/67/54/32/569675432.db2.gz PMOMPUQLMITKGH-UHFFFAOYSA-N 1 2 485.976 3.612 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000067205084 569677793 /nfs/dbraw/zinc/67/77/93/569677793.db2.gz IXJZCADRMHQDQV-HXUWFJFHSA-N 1 2 493.004 3.500 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000067205084 569677794 /nfs/dbraw/zinc/67/77/94/569677794.db2.gz IXJZCADRMHQDQV-HXUWFJFHSA-N 1 2 493.004 3.500 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CCc3ccccc3C2)NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286163 569683751 /nfs/dbraw/zinc/68/37/51/569683751.db2.gz OCRNTMVODCIYDU-NRFANRHFSA-N 1 2 470.367 3.679 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CCc3ccccc3C2)NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286163 569683752 /nfs/dbraw/zinc/68/37/52/569683752.db2.gz OCRNTMVODCIYDU-NRFANRHFSA-N 1 2 470.367 3.679 50 0 JHAALO CCOC(=O)C1C(C[N@@H+]2CCc3ccccc3C2)=NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286163 569683753 /nfs/dbraw/zinc/68/37/53/569683753.db2.gz OCRNTMVODCIYDU-NRFANRHFSA-N 1 2 470.367 3.679 50 0 JHAALO CCOC(=O)C1C(C[N@H+]2CCc3ccccc3C2)=NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286163 569683754 /nfs/dbraw/zinc/68/37/54/569683754.db2.gz OCRNTMVODCIYDU-NRFANRHFSA-N 1 2 470.367 3.679 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2)NCCCc1ccccc1 ZINC000067291581 569685872 /nfs/dbraw/zinc/68/58/72/569685872.db2.gz KUVYNCCBLIOEEG-UHFFFAOYSA-N 1 2 466.582 3.721 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2)NCCCc1ccccc1 ZINC000067291581 569685873 /nfs/dbraw/zinc/68/58/73/569685873.db2.gz KUVYNCCBLIOEEG-UHFFFAOYSA-N 1 2 466.582 3.721 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1sc3c(c1C(N)=O)CCC3)CC2 ZINC000035380017 569686657 /nfs/dbraw/zinc/68/66/57/569686657.db2.gz QVJOCDJRNJQOPY-VWLOTQADSA-N 1 2 491.613 3.939 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1sc3c(c1C(N)=O)CCC3)CC2 ZINC000035380017 569686659 /nfs/dbraw/zinc/68/66/59/569686659.db2.gz QVJOCDJRNJQOPY-VWLOTQADSA-N 1 2 491.613 3.939 50 0 JHAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1Cl ZINC000067317604 569686902 /nfs/dbraw/zinc/68/69/02/569686902.db2.gz FABVXOXZSVWEEA-UHFFFAOYSA-N 1 2 498.889 3.959 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1OCC ZINC000067689726 569690119 /nfs/dbraw/zinc/69/01/19/569690119.db2.gz XYFIPUSCMPQXEI-AREMUKBSSA-N 1 2 492.620 3.695 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)=NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000067689682 569690134 /nfs/dbraw/zinc/69/01/34/569690134.db2.gz LCEQZIQMVNFHHK-AREMUKBSSA-N 1 2 492.620 3.695 50 0 JHAALO Cc1ccnc(NC(=O)C2CC[NH+](CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)c1 ZINC000069951022 569694253 /nfs/dbraw/zinc/69/42/53/569694253.db2.gz GQIYEFXPTFTAJG-UHFFFAOYSA-N 1 2 456.546 3.910 50 0 JHAALO CCOc1ccc(-c2n[nH]cc2C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1Cl ZINC000072328714 569702676 /nfs/dbraw/zinc/70/26/76/569702676.db2.gz WEVYVRFHTGIFSX-UHFFFAOYSA-N 1 2 468.941 3.816 50 0 JHAALO Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2cc(-n3c[nH+]c(C)c3C)ncn2)CC1 ZINC000072446799 569704266 /nfs/dbraw/zinc/70/42/66/569704266.db2.gz LCGRKEVEBPZZSC-UHFFFAOYSA-N 1 2 459.579 3.673 50 0 JHAALO C[C@@H]1CCC[C@@H](C)N1C(=O)C[N@@H+]1Cc2ccccc2C[C@@H]1C(=O)NCCc1ccc(F)cc1 ZINC000078480234 569706249 /nfs/dbraw/zinc/70/62/49/569706249.db2.gz CKOASFLVIVZRQV-UMEGOILYSA-N 1 2 451.586 3.701 50 0 JHAALO C[C@@H]1CCC[C@@H](C)N1C(=O)C[N@H+]1Cc2ccccc2C[C@@H]1C(=O)NCCc1ccc(F)cc1 ZINC000078480234 569706252 /nfs/dbraw/zinc/70/62/52/569706252.db2.gz CKOASFLVIVZRQV-UMEGOILYSA-N 1 2 451.586 3.701 50 0 JHAALO COCc1cc(C)nc2sc(C3=[NH+]O[C@H](Cc4cc(OC)c5c(c4OC)OCO5)C3)c(N)c21 ZINC000078546931 569706291 /nfs/dbraw/zinc/70/62/91/569706291.db2.gz XLEPUAOZYHBXLH-CQSZACIVSA-N 1 2 471.535 3.815 50 0 JHAALO CCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2ccc(C)cc2)C1=O ZINC000035712704 569708024 /nfs/dbraw/zinc/70/80/24/569708024.db2.gz JVMJZTVCIPNGID-UHFFFAOYSA-O 1 2 469.496 3.817 50 0 JHAALO CNC(=O)c1cc(S(=O)(=O)c2ccc3[nH]c(Nc4cccc(C(F)(F)F)c4)[nH+]c3c2)ccn1 ZINC000085393804 569710118 /nfs/dbraw/zinc/71/01/18/569710118.db2.gz PPVKOUZJKDNLOF-UHFFFAOYSA-N 1 2 475.452 3.913 50 0 JHAALO CC[C@@H](C)c1nc2sc3c(c2c(N2CCN(CC[NH+]4CCOCC4)CC2)n1)CCCCC3 ZINC000035892982 569722680 /nfs/dbraw/zinc/72/26/80/569722680.db2.gz UDLFCIXMPNQMNU-LJQANCHMSA-N 1 2 457.688 3.928 50 0 JHAALO CCc1[nH+]c(CC(C)C)nc(N2CCN(S(C)(=O)=O)CC2)c1Cc1c(F)cccc1Cl ZINC000095540849 569726446 /nfs/dbraw/zinc/72/64/46/569726446.db2.gz XOIYZXXGFAMHRO-UHFFFAOYSA-N 1 2 469.026 3.702 50 0 JHAALO CCN(C)c1nc(N2CCN(c3ccc(C)cc3)CC2)[nH+]c2c1CN(C(=O)c1ccccc1F)CC2 ZINC000095544428 569726780 /nfs/dbraw/zinc/72/67/80/569726780.db2.gz MKEAWSWTTWWVSL-UHFFFAOYSA-N 1 2 488.611 3.905 50 0 JHAALO CC[C@@H](C)N1C(=O)[C@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2 ZINC000036024505 569750320 /nfs/dbraw/zinc/75/03/20/569750320.db2.gz FSKXLJDFTWGODH-KDOFPFPSSA-N 1 2 462.443 3.729 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)CC2 ZINC000035973910 569739982 /nfs/dbraw/zinc/73/99/82/569739982.db2.gz QCTVBPGGKXXLIB-HSZRJFAPSA-N 1 2 464.547 3.521 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)CC2 ZINC000035973910 569739983 /nfs/dbraw/zinc/73/99/83/569739983.db2.gz QCTVBPGGKXXLIB-HSZRJFAPSA-N 1 2 464.547 3.521 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(C)C(=O)N[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000035991122 569744319 /nfs/dbraw/zinc/74/43/19/569744319.db2.gz MHOWFBKTJMVHKF-QHCPKHFHSA-N 1 2 485.625 3.773 50 0 JHAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(C(=O)c3cccc(F)c3)CC2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000036027774 569751041 /nfs/dbraw/zinc/75/10/41/569751041.db2.gz XIEBYBLADRUZNZ-KBMIEXCESA-N 1 2 497.611 3.864 50 0 JHAALO CC(C)(C)c1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NC[C@@H]3CCCO3)C3CCCC3)CC2)cc1 ZINC000036253722 569758668 /nfs/dbraw/zinc/75/86/68/569758668.db2.gz VLYJEABCONJYGH-ZEQRLZLVSA-N 1 2 455.643 3.596 50 0 JHAALO O=C1C[C@H]([NH+]2CCC(Oc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(Cl)c1Cl ZINC000100430889 569760831 /nfs/dbraw/zinc/76/08/31/569760831.db2.gz WUEUMVANTBDQAA-KRWDZBQOSA-N 1 2 463.317 3.897 50 0 JHAALO Cc1cc(O)c([C@H](c2cccnc2)[NH+]2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccc1 ZINC000038545803 569802531 /nfs/dbraw/zinc/80/25/31/569802531.db2.gz UVGJTDUYZSYYTC-MHZLTWQESA-N 1 2 467.573 3.612 50 0 JHAALO COc1cc(Cl)c(C)cc1NC(=O)C[NH+]1CCC(CN2C(=O)c3ccccc3C2=O)CC1 ZINC000040149574 569819148 /nfs/dbraw/zinc/81/91/48/569819148.db2.gz WOMZCXNTBHWHQE-UHFFFAOYSA-N 1 2 455.942 3.604 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)N2N=C(c3cccc(OC)c3)C[C@@H]2c2ccccc2F)C1 ZINC000105007881 569850166 /nfs/dbraw/zinc/85/01/66/569850166.db2.gz LNOLGRTTWJLLHT-NTKDMRAZSA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)N2N=C(c3cccc(OC)c3)C[C@@H]2c2ccccc2F)C1 ZINC000105007881 569850167 /nfs/dbraw/zinc/85/01/67/569850167.db2.gz LNOLGRTTWJLLHT-NTKDMRAZSA-N 1 2 467.541 3.787 50 0 JHAALO COC(=O)C1C(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000051318411 569851754 /nfs/dbraw/zinc/85/17/54/569851754.db2.gz QUUALNLSZASTJC-QHCPKHFHSA-N 1 2 468.985 3.560 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318505 569851759 /nfs/dbraw/zinc/85/17/59/569851759.db2.gz NCGJCNHSYOGNDN-XMMPIXPASA-N 1 2 483.012 3.950 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)C2)s1 ZINC000105670257 569853251 /nfs/dbraw/zinc/85/32/51/569853251.db2.gz PROHZANSAPXHBM-FXAWDEMLSA-N 1 2 493.054 3.750 50 0 JHAALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)C(C)(C)C)[C@@H](C)C2)cc1 ZINC000169680206 569870364 /nfs/dbraw/zinc/87/03/64/569870364.db2.gz HMDAUWDZPISPGL-MHECFPHRSA-N 1 2 469.651 3.810 50 0 JHAALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)C(C)(C)C)[C@@H](C)C2)cc1 ZINC000169680206 569870365 /nfs/dbraw/zinc/87/03/65/569870365.db2.gz HMDAUWDZPISPGL-MHECFPHRSA-N 1 2 469.651 3.810 50 0 JHAALO C[C@@H]1CCC[C@@H](C)C12NC(=O)N(C[N@@H+]1CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C1)C2=O ZINC000229765457 570041166 /nfs/dbraw/zinc/04/11/66/570041166.db2.gz CONKREZJMMBCDV-JFIYKMOQSA-N 1 2 455.534 3.759 50 0 JHAALO C[C@@H]1CCC[C@@H](C)C12NC(=O)N(C[N@H+]1CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C1)C2=O ZINC000229765457 570041167 /nfs/dbraw/zinc/04/11/67/570041167.db2.gz CONKREZJMMBCDV-JFIYKMOQSA-N 1 2 455.534 3.759 50 0 JHAALO C[C@@H]1c2cc3c(cc2CC[N@@H+]1[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)OCCCO3 ZINC000245324898 570064075 /nfs/dbraw/zinc/06/40/75/570064075.db2.gz BYNQEWLOSRIVKZ-KUHUBIRLSA-N 1 2 471.351 3.862 50 0 JHAALO C[C@@H]1c2cc3c(cc2CC[N@H+]1[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)OCCCO3 ZINC000245324898 570064076 /nfs/dbraw/zinc/06/40/76/570064076.db2.gz BYNQEWLOSRIVKZ-KUHUBIRLSA-N 1 2 471.351 3.862 50 0 JHAALO O=C([O-])CC[C@H]1C[N@@H+](C2Cc3ccccc3C2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000299775395 570176111 /nfs/dbraw/zinc/17/61/11/570176111.db2.gz FDYGKWXOWVYQPM-WIOPSUGQSA-N 1 2 451.586 3.670 50 0 JHAALO O=C([O-])CC[C@H]1C[N@H+](C2Cc3ccccc3C2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000299775395 570176112 /nfs/dbraw/zinc/17/61/12/570176112.db2.gz FDYGKWXOWVYQPM-WIOPSUGQSA-N 1 2 451.586 3.670 50 0 JHAALO Cc1cccn2cc(CN3CCN(C(=O)[C@@H](C)Oc4ccc(Cl)cc4C)CCC3=O)[nH+]c12 ZINC000299778477 570176357 /nfs/dbraw/zinc/17/63/57/570176357.db2.gz QFBGGDGSJWRKPV-GOSISDBHSA-N 1 2 454.958 3.633 50 0 JHAALO O=C(Nc1cnn(-c2ccc(C(=O)N3CCCC[C@H]3CCn3cc[nH+]c3)cc2)c1)c1ccoc1 ZINC000299784417 570176655 /nfs/dbraw/zinc/17/66/55/570176655.db2.gz ZVMZNPVZDQETQK-QFIPXVFZSA-N 1 2 458.522 3.999 50 0 JHAALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[N@@H+]1CCc2cc(O)c(OC)cc2[C@H]1C ZINC000001824769 194147013 /nfs/dbraw/zinc/14/70/13/194147013.db2.gz JVDMOXGTGOARJW-GFCCVEGCSA-N 1 2 457.914 3.880 50 0 biogenic JHAALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[N@H+]1CCc2cc(O)c(OC)cc2[C@H]1C ZINC000001824769 194147016 /nfs/dbraw/zinc/14/70/16/194147016.db2.gz JVDMOXGTGOARJW-GFCCVEGCSA-N 1 2 457.914 3.880 50 0 biogenic JHAALO CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)[NH+]1CCC(C(=O)OCC)CC1)C[C@@H](C)CC2 ZINC000003351668 194295952 /nfs/dbraw/zinc/29/59/52/194295952.db2.gz FCMPOSHORFYSAH-LSDHHAIUSA-N 1 2 450.601 3.652 50 0 JHAALO O=C(C[N@H+]1CC=C(c2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000009869292 195005231 /nfs/dbraw/zinc/00/52/31/195005231.db2.gz BQZSUOKKTHZMFG-UHFFFAOYSA-N 1 2 459.999 3.852 50 0 JHAALO O=C(C[N@@H+]1CC=C(c2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000009869292 195005232 /nfs/dbraw/zinc/00/52/32/195005232.db2.gz BQZSUOKKTHZMFG-UHFFFAOYSA-N 1 2 459.999 3.852 50 0 JHAALO CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3cccc(F)c3)CC2)cc1 ZINC000012601661 195047049 /nfs/dbraw/zinc/04/70/49/195047049.db2.gz ZHIXCCLZRSUMBI-DEOSSOPVSA-N 1 2 498.624 3.989 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccc(F)c1 ZINC000012602734 195047911 /nfs/dbraw/zinc/04/79/11/195047911.db2.gz WCRZUUZGZWWEMR-OAQYLSRUSA-N 1 2 490.988 3.519 50 0 JHAALO O=C(Cc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1)NCCNc1cccc[nH+]1 ZINC000012605403 195051064 /nfs/dbraw/zinc/05/10/64/195051064.db2.gz FZBBVNUFCVEBQV-UHFFFAOYSA-N 1 2 479.389 3.960 50 0 JHAALO COc1cccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2)c2[nH+]ccn2C)c1 ZINC000012629698 195061948 /nfs/dbraw/zinc/06/19/48/195061948.db2.gz JRSWIBKBMVQWLB-GLDPYIMESA-N 1 2 496.633 3.615 50 0 JHAALO O=C(NC[C@@H]([C@@H]1CCOC1)[NH+]1CCOCC1)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 ZINC000012756188 195108626 /nfs/dbraw/zinc/10/86/26/195108626.db2.gz MLIAAGDTCCVTNA-NLFFAJNJSA-N 1 2 480.996 3.660 50 0 JHAALO Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3F)CC2)c(C)c1 ZINC000012760745 195110379 /nfs/dbraw/zinc/11/03/79/195110379.db2.gz LJNRAIVELHWOAC-QHCPKHFHSA-N 1 2 498.624 3.791 50 0 JHAALO CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3)CC2)cc1 ZINC000012824852 195150856 /nfs/dbraw/zinc/15/08/56/195150856.db2.gz UBIFCYLCNPTOMO-XMMPIXPASA-N 1 2 480.634 3.850 50 0 JHAALO CN(Cc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000012889225 195172154 /nfs/dbraw/zinc/17/21/54/195172154.db2.gz NCRCQKOJCLNJPQ-UHFFFAOYSA-N 1 2 481.593 3.604 50 0 JHAALO O=S1(=O)CC[C@@H]([NH+]2CCN(c3nc(-c4cccs4)nc4sc5c(c43)CCCC5)CC2)C1 ZINC000012906118 195179821 /nfs/dbraw/zinc/17/98/21/195179821.db2.gz KNOBHFMTIZFXON-OAHLLOKOSA-N 1 2 474.677 3.608 50 0 JHAALO O=C(C[C@@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020682767 195204396 /nfs/dbraw/zinc/20/43/96/195204396.db2.gz ITMAUBOUGMHMNM-QHCPKHFHSA-N 1 2 497.521 3.771 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)CCSCc3ccccc3F)CC2)c(OC)c1OC ZINC000020688390 195205565 /nfs/dbraw/zinc/20/55/65/195205565.db2.gz SAFIHGLNAVUFDV-UHFFFAOYSA-N 1 2 462.587 3.819 50 0 JHAALO C[C@@H](NC(=O)c1ccc(C[NH+]2CCN(C/C=C/c3ccccc3)CC2)[nH]c1=O)c1cccs1 ZINC000020783409 195224839 /nfs/dbraw/zinc/22/48/39/195224839.db2.gz CXCBTGBUHZODFU-MVHVFESUSA-N 1 2 462.619 3.758 50 0 JHAALO COc1ccc(F)c(C[C@@]2(CCC(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CCC(=O)N2)c1 ZINC000020785814 195225315 /nfs/dbraw/zinc/22/53/15/195225315.db2.gz AIARQPGZCOIQKB-XTCKYKGNSA-N 1 2 479.596 3.663 50 0 JHAALO COc1ccc(F)c(C[C@]2(CCC(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CCC(=O)N2)c1 ZINC000020785819 195225450 /nfs/dbraw/zinc/22/54/50/195225450.db2.gz AIARQPGZCOIQKB-KXTHUWMESA-N 1 2 479.596 3.663 50 0 JHAALO CN1CC[NH+](Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)N[C@H]2CCOC(C)(C)C2)CC1 ZINC000020912553 195246177 /nfs/dbraw/zinc/24/61/77/195246177.db2.gz FFDMZOWCGNYLDB-DEOSSOPVSA-N 1 2 469.601 3.693 50 0 JHAALO O=C(CSCc1nc2cccnc2n1C1CCCCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000021109246 195277089 /nfs/dbraw/zinc/27/70/89/195277089.db2.gz FYYLZODSDPDASD-UHFFFAOYSA-N 1 2 450.612 3.914 50 0 JHAALO COc1ccccc1N1C[C@@H](C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)CC1=O ZINC000021529290 195308078 /nfs/dbraw/zinc/30/80/78/195308078.db2.gz TWDBZOVVPONBOX-SFHVURJKSA-N 1 2 462.575 3.702 50 0 JHAALO COc1ccccc1N1C[C@@H](C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)CC1=O ZINC000021529290 195308081 /nfs/dbraw/zinc/30/80/81/195308081.db2.gz TWDBZOVVPONBOX-SFHVURJKSA-N 1 2 462.575 3.702 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(C)cc3)CC2)=NC(=O)N[C@H]1c1ccc(CC)cc1 ZINC000057478485 195343748 /nfs/dbraw/zinc/34/37/48/195343748.db2.gz FJZIOEDEVDSTIS-VWLOTQADSA-N 1 2 462.594 3.551 50 0 JHAALO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc1Cl ZINC000058136537 195365943 /nfs/dbraw/zinc/36/59/43/195365943.db2.gz LKAQIYQPNYFQHM-DEOSSOPVSA-N 1 2 477.996 3.662 50 0 JHAALO O=C(CCCSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)c1ccccc1 ZINC000021728366 195320709 /nfs/dbraw/zinc/32/07/09/195320709.db2.gz WNTMGMIZNHHKFL-UHFFFAOYSA-N 1 2 451.592 3.874 50 0 JHAALO CC(=O)N[C@@H](CC(C)C)C(=O)N1CC[NH+](Cc2cccc(-c3noc(C4CCCC4)n3)c2)CC1 ZINC000022657423 519685541 /nfs/dbraw/zinc/68/55/41/519685541.db2.gz LMABRIHLAZPOSG-QHCPKHFHSA-N 1 2 467.614 3.589 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3C)CC2)=NC(=O)N[C@@H]1c1cc(C)ccc1C ZINC000012412491 520517952 /nfs/dbraw/zinc/51/79/52/520517952.db2.gz NNNPRWPIIMBLQX-AREMUKBSSA-N 1 2 476.621 3.914 50 0 JHAALO CCOC(=O)N1CC[NH+]([C@H](c2ccc(C)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000022698269 520958933 /nfs/dbraw/zinc/95/89/33/520958933.db2.gz MNKMBKBHRDFNQJ-XMMPIXPASA-N 1 2 465.550 3.676 50 0 JHAALO CCOC(=O)N1CC[NH+]([C@H](c2cccc(F)c2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000022698223 520959762 /nfs/dbraw/zinc/95/97/62/520959762.db2.gz HEKZATKEGOWETK-HSZRJFAPSA-N 1 2 469.513 3.506 50 0 JHAALO CC[N@H+](CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(CCc1ccccc1)c2=O)c1ccccc1 ZINC000004766490 521020437 /nfs/dbraw/zinc/02/04/37/521020437.db2.gz UYUQXARBRCTYRU-UHFFFAOYSA-N 1 2 470.573 3.579 50 0 JHAALO CC[N@@H+](CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(CCc1ccccc1)c2=O)c1ccccc1 ZINC000004766490 521020442 /nfs/dbraw/zinc/02/04/42/521020442.db2.gz UYUQXARBRCTYRU-UHFFFAOYSA-N 1 2 470.573 3.579 50 0 JHAALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)CC1 ZINC000012517572 521669021 /nfs/dbraw/zinc/66/90/21/521669021.db2.gz ZAFHOHDAEAZUTI-INIZCTEOSA-N 1 2 457.003 3.627 50 0 JHAALO CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022788358 521695608 /nfs/dbraw/zinc/69/56/08/521695608.db2.gz CGHXIMCMVNDEFC-UXBLZVDNSA-N 1 2 465.623 3.868 50 0 JHAALO COC(=O)c1c(C)[nH]c(C(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c1C ZINC000022561315 521748058 /nfs/dbraw/zinc/74/80/58/521748058.db2.gz MUQAVVYBKGZYKO-AWEZNQCLSA-N 1 2 459.547 3.736 50 0 JHAALO COc1cc(/C=C/C[N@H+]2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccccc3)C2)ccc1O ZINC000014740672 521939929 /nfs/dbraw/zinc/93/99/29/521939929.db2.gz QDRQQLMLYBTVCG-JLEGMICCSA-N 1 2 480.605 3.570 50 0 JHAALO COc1cc(/C=C/C[N@@H+]2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccccc3)C2)ccc1O ZINC000014740672 521939939 /nfs/dbraw/zinc/93/99/39/521939939.db2.gz QDRQQLMLYBTVCG-JLEGMICCSA-N 1 2 480.605 3.570 50 0 JHAALO COc1cc(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)ccc1OCc1c(C)noc1C ZINC000017795905 522123028 /nfs/dbraw/zinc/12/30/28/522123028.db2.gz LQFFOLOKGLKBKO-QFIPXVFZSA-N 1 2 465.550 3.510 50 0 JHAALO COc1cc(C(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)ccc1OCc1c(C)noc1C ZINC000017795905 522123037 /nfs/dbraw/zinc/12/30/37/522123037.db2.gz LQFFOLOKGLKBKO-QFIPXVFZSA-N 1 2 465.550 3.510 50 0 JHAALO COCC[N@@H+](Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1)C[C@@H](O)COC(C)(C)C ZINC000036206155 523776557 /nfs/dbraw/zinc/77/65/57/523776557.db2.gz HWEIIDJAVSXFFP-QGZVFWFLSA-N 1 2 480.030 3.929 50 0 JHAALO COCC[N@H+](Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1)C[C@@H](O)COC(C)(C)C ZINC000036206155 523776561 /nfs/dbraw/zinc/77/65/61/523776561.db2.gz HWEIIDJAVSXFFP-QGZVFWFLSA-N 1 2 480.030 3.929 50 0 JHAALO CCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCc3ccccc3OC)C3CCCC3)CC2)cc1 ZINC000036255749 523885450 /nfs/dbraw/zinc/88/54/50/523885450.db2.gz YLTBNOCKUPHGCE-HHHXNRCGSA-N 1 2 477.649 3.933 50 0 JHAALO C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000022792263 524159137 /nfs/dbraw/zinc/15/91/37/524159137.db2.gz HAQUYVBXMUPLIB-NRFANRHFSA-N 1 2 474.580 3.676 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)Nc3cccc(C(C)=O)c3)[nH]c(=O)c2C1 ZINC000033028774 524456235 /nfs/dbraw/zinc/45/62/35/524456235.db2.gz MAADFHKXFNFUJO-UHFFFAOYSA-N 1 2 478.574 3.683 50 0 JHAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)Nc3cccc(C(C)=O)c3)[nH]c(=O)c2C1 ZINC000033028774 524456242 /nfs/dbraw/zinc/45/62/42/524456242.db2.gz MAADFHKXFNFUJO-UHFFFAOYSA-N 1 2 478.574 3.683 50 0 JHAALO COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(F)cc2)CC3)cc1OC ZINC000012415295 524508202 /nfs/dbraw/zinc/50/82/02/524508202.db2.gz YRGJZJNZPOEMKT-UHFFFAOYSA-N 1 2 484.553 3.628 50 0 JHAALO COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(F)cc2)CC3)cc1OC ZINC000012415295 524508211 /nfs/dbraw/zinc/50/82/11/524508211.db2.gz YRGJZJNZPOEMKT-UHFFFAOYSA-N 1 2 484.553 3.628 50 0 JHAALO C[C@@H]1CCc2c(sc3nc(SCC(=O)NCc4ccccc4C[NH+]4CCOCC4)nc(N)c32)C1 ZINC000012521820 524725859 /nfs/dbraw/zinc/72/58/59/524725859.db2.gz IZJVXWRZNXTAPW-MRXNPFEDSA-N 1 2 497.690 3.639 50 0 JHAALO C[C@H](NC(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1)c1ccc(Br)cc1 ZINC000026283934 525056662 /nfs/dbraw/zinc/05/66/62/525056662.db2.gz LAKAVIJKZNKVJY-INIZCTEOSA-N 1 2 459.388 3.912 50 0 JHAALO C[C@@H](NC(=O)C[NH+]1CCN(CC(=O)Nc2ccccc2Cl)CC1)c1cccc2ccccc21 ZINC000022789001 525106152 /nfs/dbraw/zinc/10/61/52/525106152.db2.gz IKNUENBPSWOUTL-LJQANCHMSA-N 1 2 464.997 3.927 50 0 JHAALO Cc1ccc(NC(=O)Cn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)cc1Cl ZINC000065295392 525107771 /nfs/dbraw/zinc/10/77/71/525107771.db2.gz LSDSYWZUCJJXSF-UHFFFAOYSA-N 1 2 461.957 3.753 50 0 JHAALO Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCCO5)CC3)[nH+]c(C)n2)cc1 ZINC000021795905 525322374 /nfs/dbraw/zinc/32/23/74/525322374.db2.gz YGETXWACYMYMTG-UHFFFAOYSA-N 1 2 460.538 3.962 50 0 JHAALO Cc1cc(O)c([C@@H](c2ccccn2)[NH+]2CCN(c3ccccc3F)CC2)c(=O)n1Cc1ccco1 ZINC000022698297 525324863 /nfs/dbraw/zinc/32/48/63/525324863.db2.gz BHKNPXYWSASGLU-AREMUKBSSA-N 1 2 474.536 3.949 50 0 JHAALO C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)C1=O ZINC000023935608 525893409 /nfs/dbraw/zinc/89/34/09/525893409.db2.gz AMRHSEPVOMRJOK-MHZLTWQESA-N 1 2 490.991 3.605 50 0 JHAALO COc1cccc(C[N@H+](Cc2nc(C(=O)N3CCN(C(C)=O)CC3)co2)[C@H](C)c2ccccc2)c1 ZINC000036073555 525926324 /nfs/dbraw/zinc/92/63/24/525926324.db2.gz JOHKVIRSLQKQGH-HXUWFJFHSA-N 1 2 476.577 3.751 50 0 JHAALO COc1cccc(C[N@@H+](Cc2nc(C(=O)N3CCN(C(C)=O)CC3)co2)[C@H](C)c2ccccc2)c1 ZINC000036073555 525926331 /nfs/dbraw/zinc/92/63/31/525926331.db2.gz JOHKVIRSLQKQGH-HXUWFJFHSA-N 1 2 476.577 3.751 50 0 JHAALO COc1cccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C3=O)CC2)c1 ZINC000012468319 526157865 /nfs/dbraw/zinc/15/78/65/526157865.db2.gz HOCAVOQBUJJSBQ-IBGZPJMESA-N 1 2 467.875 3.822 50 0 JHAALO O=C(c1ccc(C[S@](=O)c2ccc(Br)cc2)o1)N1CCN(c2cccc[nH+]2)CC1 ZINC000020240550 526671231 /nfs/dbraw/zinc/67/12/31/526671231.db2.gz WXAPFYBVSBEXGQ-GDLZYMKVSA-N 1 2 474.380 3.707 50 0 JHAALO O=C(NCc1ccccc1Cl)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cccs2)c1 ZINC000033034068 526748695 /nfs/dbraw/zinc/74/86/95/526748695.db2.gz POYXAISMUBJQJC-UHFFFAOYSA-N 1 2 491.038 3.542 50 0 JHAALO O=C(c1scc2c1CCCC2)N1CCC2(C[C@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000014986070 526932479 /nfs/dbraw/zinc/93/24/79/526932479.db2.gz LXRIZCWVVAGRJH-NRFANRHFSA-N 1 2 464.635 3.613 50 0 JHAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+]([C@@H](C(=O)NCc2cccc(F)c2)C2CCCC2)CC1 ZINC000036254827 526951354 /nfs/dbraw/zinc/95/13/54/526951354.db2.gz XFVZCRMDFWHXDW-RUZDIDTESA-N 1 2 488.003 3.877 50 0 JHAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+]([C@H](C(=O)NCc2cccc(F)c2)C2CCCC2)CC1 ZINC000036254829 526951922 /nfs/dbraw/zinc/95/19/22/526951922.db2.gz XFVZCRMDFWHXDW-VWLOTQADSA-N 1 2 488.003 3.877 50 0 JHAALO O[C@@H](COc1ccc(Br)cc1Br)C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000022836303 527659719 /nfs/dbraw/zinc/65/97/19/527659719.db2.gz GHRVFJFVENJZOZ-GOSISDBHSA-N 1 2 484.232 3.769 50 0 JHAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)Nc3ccc4c(c3)OCCO4)cc12 ZINC000002464650 554223950 /nfs/dbraw/zinc/22/39/50/554223950.db2.gz ZTAMCXBVXINOIZ-UHFFFAOYSA-N 1 2 476.533 3.508 50 0 JHAALO Cc1ccc(-c2nnc(N3CCCCC3)c3ccccc32)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000006208100 554519768 /nfs/dbraw/zinc/51/97/68/554519768.db2.gz CIYXEDGQPRBLCN-UHFFFAOYSA-N 1 2 465.623 3.532 50 0 JHAALO CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000008780221 554677538 /nfs/dbraw/zinc/67/75/38/554677538.db2.gz MBZZFEVNIDBWBI-YLJYHZDGSA-N 1 2 499.612 3.810 50 0 JHAALO O=C(NCCCn1cc[nH+]c1)c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1 ZINC000008839856 554739869 /nfs/dbraw/zinc/73/98/69/554739869.db2.gz LYTBSIYFGOOJPD-UHFFFAOYSA-N 1 2 451.477 3.805 50 0 JHAALO Cn1c2ccccc2nc1-n1ncc(N2CC[NH+](C/C=C/c3ccccc3)CC2)c(Cl)c1=O ZINC000009130464 554930224 /nfs/dbraw/zinc/93/02/24/554930224.db2.gz IEMVBSXRHVCPJK-JXMROGBWSA-N 1 2 460.969 3.608 50 0 JHAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 ZINC000009202742 554973352 /nfs/dbraw/zinc/97/33/52/554973352.db2.gz DJQRZELZQIXADH-UHFFFAOYSA-N 1 2 495.649 3.550 50 0 JHAALO O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000009320043 555094914 /nfs/dbraw/zinc/09/49/14/555094914.db2.gz GDLCVZWRNVREOI-NGSHPTGOSA-N 1 2 479.492 3.569 50 0 JHAALO O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000009320043 555094918 /nfs/dbraw/zinc/09/49/18/555094918.db2.gz GDLCVZWRNVREOI-NGSHPTGOSA-N 1 2 479.492 3.569 50 0 JHAALO COc1ccc(N(Cc2cn3ccccc3[nH+]2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009378157 555139978 /nfs/dbraw/zinc/13/99/78/555139978.db2.gz ZECPXQROJDXOAI-UHFFFAOYSA-N 1 2 451.504 3.510 50 0 JHAALO COc1ccc(-c2csc(NC(=O)C[NH+]3CCC(C(=O)N4CCCCCC4)CC3)n2)cc1 ZINC000009415681 555183291 /nfs/dbraw/zinc/18/32/91/555183291.db2.gz WBTPNESAIPAQHN-UHFFFAOYSA-N 1 2 456.612 3.872 50 0 JHAALO COc1ccc(-c2c(C)n[nH]c2-c2ccc(OCC[NH+]3CCC(C(N)=O)CC3)c(C)c2O)cc1 ZINC000009418544 555185664 /nfs/dbraw/zinc/18/56/64/555185664.db2.gz DRGWIXHNZJBCFM-UHFFFAOYSA-N 1 2 464.566 3.651 50 0 JHAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000009468743 555249198 /nfs/dbraw/zinc/24/91/98/555249198.db2.gz PKJKZJPOLANYEV-UHFFFAOYSA-N 1 2 498.012 3.807 50 0 JHAALO CC[C@@H](c1nnc(SCC(=O)NCCc2ccc(OC)c(OC)c2)n1Cc1ccccc1)[NH+](C)C ZINC000009713993 555442057 /nfs/dbraw/zinc/44/20/57/555442057.db2.gz SGUBACJEKAZNSM-NRFANRHFSA-N 1 2 497.665 3.807 50 0 JHAALO Cc1[nH+]c2ccccc2n1CCNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000009727838 555461878 /nfs/dbraw/zinc/46/18/78/555461878.db2.gz UBJZFCWNUMGYNJ-UHFFFAOYSA-N 1 2 476.602 3.715 50 0 JHAALO Cc1cc(N2CCN(Cc3nc(=O)c4c(-c5ccco5)csc4[nH]3)CC2)nc(C(C)C)[nH+]1 ZINC000009783365 555504770 /nfs/dbraw/zinc/50/47/70/555504770.db2.gz ZQSKNMUBRNMDJR-UHFFFAOYSA-N 1 2 450.568 3.789 50 0 JHAALO C[N@H+](CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1cnn(Cc2ccccc2)c1 ZINC000009783541 555504991 /nfs/dbraw/zinc/50/49/91/555504991.db2.gz MOCAYCKJJLIBHC-UHFFFAOYSA-N 1 2 469.471 3.601 50 0 JHAALO C[N@@H+](CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1cnn(Cc2ccccc2)c1 ZINC000009783541 555504995 /nfs/dbraw/zinc/50/49/95/555504995.db2.gz MOCAYCKJJLIBHC-UHFFFAOYSA-N 1 2 469.471 3.601 50 0 JHAALO COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CC[N@@H+](Cc1cccc(Cl)c1)CC2 ZINC000019835659 555506882 /nfs/dbraw/zinc/50/68/82/555506882.db2.gz QLNQLEFMBTWXIG-UHFFFAOYSA-N 1 2 472.010 3.902 50 0 JHAALO COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CC[N@H+](Cc1cccc(Cl)c1)CC2 ZINC000019835659 555506886 /nfs/dbraw/zinc/50/68/86/555506886.db2.gz QLNQLEFMBTWXIG-UHFFFAOYSA-N 1 2 472.010 3.902 50 0 JHAALO COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000019882097 555526957 /nfs/dbraw/zinc/52/69/57/555526957.db2.gz XRKBQYNDPSNZRO-JOCHJYFZSA-N 1 2 468.937 3.723 50 0 JHAALO O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019890594 555529868 /nfs/dbraw/zinc/52/98/68/555529868.db2.gz XBCJFZSZYZEUDC-UHFFFAOYSA-N 1 2 488.038 3.880 50 0 JHAALO Cc1ccc(NC(=S)N2CC[NH+](CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000019938292 555556096 /nfs/dbraw/zinc/55/60/96/555556096.db2.gz MVWVZBVKGFTXOW-UHFFFAOYSA-N 1 2 458.587 3.759 50 0 aggregator JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NC2Cc4ccccc4C2)cn3C2CC2)CC1 ZINC000013727715 555601614 /nfs/dbraw/zinc/60/16/14/555601614.db2.gz LNFJVMYGWSMYAI-UHFFFAOYSA-N 1 2 474.580 3.515 50 0 JHAALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](C[C@H](O)Cn2c3ccccc3c3ccccc32)CC1 ZINC000020081590 555630120 /nfs/dbraw/zinc/63/01/20/555630120.db2.gz JMUXDHLVENSDTH-FQEVSTJZSA-N 1 2 484.021 3.815 50 0 JHAALO C[NH+](C)CCN(C(=O)CCCS(=O)(=O)c1ccccc1)c1nc2c(cc(F)cc2F)s1 ZINC000010218195 555650540 /nfs/dbraw/zinc/65/05/40/555650540.db2.gz VQIVAHOUKSQDDD-UHFFFAOYSA-N 1 2 467.563 3.723 50 0 JHAALO COc1ccc(S(=O)(=O)CCC(=O)N(CC[NH+](C)C)c2nc3c(cccc3Cl)s2)cc1 ZINC000010219441 555652688 /nfs/dbraw/zinc/65/26/88/555652688.db2.gz BBOVJSDYPNWRIL-UHFFFAOYSA-N 1 2 482.027 3.717 50 0 JHAALO O=C(CN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)Sc2ccccc21)NCC[NH+]1CCOCC1 ZINC000020181534 555688912 /nfs/dbraw/zinc/68/89/12/555688912.db2.gz IWKRAEXMKPYDLO-RCCKNPSSSA-N 1 2 491.535 3.634 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000020214182 555709018 /nfs/dbraw/zinc/70/90/18/555709018.db2.gz BZQGUELMFYHQDO-DEOSSOPVSA-N 1 2 483.012 3.950 50 0 JHAALO COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2cccc(Cl)c2)N(CCC[NH+]2CCOCC2)C1=O ZINC000020308310 555764151 /nfs/dbraw/zinc/76/41/51/555764151.db2.gz UPQZZWGFTPOKND-JOCHJYFZSA-N 1 2 468.937 3.723 50 0 JHAALO Cc1ccccc1[C@@]1(CC(=O)N(C)Cc2c[nH+]c3ccccn23)CC(=O)N(Cc2ccccc2)C1=O ZINC000011784826 555816532 /nfs/dbraw/zinc/81/65/32/555816532.db2.gz KDAWPKSFIZAPDA-GDLZYMKVSA-N 1 2 480.568 3.888 50 0 JHAALO CSc1ccc(C[C@]2(CCC(=O)N(C)Cc3c(C)[nH+]c4ccccn43)CCC(=O)N2)cc1 ZINC000011840871 555833579 /nfs/dbraw/zinc/83/35/79/555833579.db2.gz AAZPZCMPGPYJCY-RUZDIDTESA-N 1 2 450.608 3.995 50 0 JHAALO O=C(COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)N1CC[NH+](CCc2ccccn2)CC1 ZINC000020592261 555838720 /nfs/dbraw/zinc/83/87/20/555838720.db2.gz XFTOFQJXYGGVKW-UHFFFAOYSA-N 1 2 469.541 3.621 50 0 biogenic JHAALO O[C@H](COc1c(Cl)cc(Cl)cc1Cl)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022037839 555865163 /nfs/dbraw/zinc/86/51/63/555865163.db2.gz AYDDCEMKIPKLBQ-INIZCTEOSA-N 1 2 473.784 3.933 50 0 JHAALO CSc1ccc2cc(C[N@H+](C)Cc3nnc(C)o3)c(=O)n(C[C@@H]3COc4ccccc4O3)c2c1 ZINC000011963170 555870406 /nfs/dbraw/zinc/87/04/06/555870406.db2.gz LOMMNFMKJIJTKY-LJQANCHMSA-N 1 2 478.574 3.887 50 0 JHAALO CSc1ccc2cc(C[N@@H+](C)Cc3nnc(C)o3)c(=O)n(C[C@@H]3COc4ccccc4O3)c2c1 ZINC000011963170 555870409 /nfs/dbraw/zinc/87/04/09/555870409.db2.gz LOMMNFMKJIJTKY-LJQANCHMSA-N 1 2 478.574 3.887 50 0 JHAALO C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022094964 555873679 /nfs/dbraw/zinc/87/36/79/555873679.db2.gz WRRUODACBAOFPX-QGZVFWFLSA-N 1 2 491.542 3.869 50 0 JHAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(NC(=O)Nc4ccccc4)c1)[N@H+](C)CC3)OCO2 ZINC000015415554 555907872 /nfs/dbraw/zinc/90/78/72/555907872.db2.gz NGGHQLFHNHLVLC-JOCHJYFZSA-N 1 2 499.531 3.621 50 0 biogenic JHAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(NC(=O)Nc4ccccc4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415554 555907874 /nfs/dbraw/zinc/90/78/74/555907874.db2.gz NGGHQLFHNHLVLC-JOCHJYFZSA-N 1 2 499.531 3.621 50 0 biogenic JHAALO O=C(C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012155768 555927914 /nfs/dbraw/zinc/92/79/14/555927914.db2.gz OFVVDEFJOONBKO-SSEXGKCCSA-N 1 2 494.595 3.647 50 0 JHAALO Cc1cc(F)ccc1S(=O)(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1 ZINC000022851669 555958320 /nfs/dbraw/zinc/95/83/20/555958320.db2.gz KIDHZGWVUJOHFF-HSZRJFAPSA-N 1 2 497.592 3.705 50 0 JHAALO C[C@H](CNC(=O)c1ccc(F)cc1)Oc1ccc(CN2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000022853542 555960285 /nfs/dbraw/zinc/96/02/85/555960285.db2.gz UWCKYWIZDKVBEM-OAQYLSRUSA-N 1 2 462.569 3.736 50 0 JHAALO CC(C)N(C(=O)C[NH+]1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)C1CCCCC1 ZINC000022912845 555968337 /nfs/dbraw/zinc/96/83/37/555968337.db2.gz DLRMYGRLFDUSLM-UHFFFAOYSA-N 1 2 468.564 3.831 50 0 JHAALO C[C@H]1CC(=O)Nc2cc(S(=O)(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)ccc2S1 ZINC000015730544 555972733 /nfs/dbraw/zinc/97/27/33/555972733.db2.gz BDGLNDAEMSEDLO-INIZCTEOSA-N 1 2 496.054 3.548 50 0 JHAALO C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)[NH+]1CCN(Cc2cccc(C(F)(F)F)c2)CC1 ZINC000022927130 555978302 /nfs/dbraw/zinc/97/83/02/555978302.db2.gz DATJBACZDAEXPZ-LJQANCHMSA-N 1 2 476.543 3.687 50 0 JHAALO C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000022927130 555978303 /nfs/dbraw/zinc/97/83/03/555978303.db2.gz DATJBACZDAEXPZ-LJQANCHMSA-N 1 2 476.543 3.687 50 0 JHAALO O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CC[NH+](Cc2ccc(Cl)s2)CC1 ZINC000022928257 555978538 /nfs/dbraw/zinc/97/85/38/555978538.db2.gz XVXMSYQMURJWJW-UHFFFAOYSA-N 1 2 481.021 3.972 50 0 JHAALO Cn1c(=S)n(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1[C@@H]1COc2ccccc2O1 ZINC000022934688 555987001 /nfs/dbraw/zinc/98/70/01/555987001.db2.gz AHSKFRNIPMBQAK-NRFANRHFSA-N 1 2 472.014 3.892 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3N3CCCCC3)c2)CC1 ZINC000012528424 555996911 /nfs/dbraw/zinc/99/69/11/555996911.db2.gz YSVZMAWDLNAATP-UHFFFAOYSA-N 1 2 491.057 3.909 50 0 JHAALO O=C(NC[C@@H](c1cccc2ccccc21)[NH+]1CCOCC1)C(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000023107670 556008899 /nfs/dbraw/zinc/00/88/99/556008899.db2.gz PVBSHQCIPMEADM-QFIPXVFZSA-N 1 2 487.478 3.867 50 0 JHAALO COc1cc(C)c(C)cc1S(=O)(=O)NC[C@@H](c1cccc2ccccc21)[NH+]1CCOCC1 ZINC000023108218 556009247 /nfs/dbraw/zinc/00/92/47/556009247.db2.gz GXGKHHOEXDFBQM-QHCPKHFHSA-N 1 2 454.592 3.817 50 0 JHAALO COc1cccc(OC)c1C(=O)Nc1sc2c(c1C(N)=O)CC[N@@H+](Cc1ccccc1)C2 ZINC000023153794 556024592 /nfs/dbraw/zinc/02/45/92/556024592.db2.gz HGPLNAGVTQMEAG-UHFFFAOYSA-N 1 2 451.548 3.675 50 0 JHAALO COc1cccc(OC)c1C(=O)Nc1sc2c(c1C(N)=O)CC[N@H+](Cc1ccccc1)C2 ZINC000023153794 556024594 /nfs/dbraw/zinc/02/45/94/556024594.db2.gz HGPLNAGVTQMEAG-UHFFFAOYSA-N 1 2 451.548 3.675 50 0 JHAALO O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000023212067 556031509 /nfs/dbraw/zinc/03/15/09/556031509.db2.gz IMNDRFGOOUTNLX-UHFFFAOYSA-N 1 2 492.004 3.744 50 0 JHAALO Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3)CC2)c(C)c1 ZINC000012575866 556075625 /nfs/dbraw/zinc/07/56/25/556075625.db2.gz QLMUWRHUHSQJFG-HSZRJFAPSA-N 1 2 480.634 3.652 50 0 JHAALO Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CC[NH+](CCOc3ccccc3)CC2)cc1 ZINC000023909252 556100695 /nfs/dbraw/zinc/10/06/95/556100695.db2.gz GHLMBIXMDYDUOX-UHFFFAOYSA-N 1 2 468.557 3.531 50 0 JHAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccc(OCc2cn3ccccc3n2)cc1 ZINC000023956422 556105267 /nfs/dbraw/zinc/10/52/67/556105267.db2.gz IIMNHZCBHSGRKW-UHFFFAOYSA-N 1 2 456.546 3.676 50 0 JHAALO CC(C)(CNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCCC1)[NH+]1CCOCC1 ZINC000024259377 556127886 /nfs/dbraw/zinc/12/78/86/556127886.db2.gz BYQIUECXNXLVFR-UHFFFAOYSA-N 1 2 493.073 3.874 50 0 JHAALO COc1ccc(C(=O)N2CC[NH+](CCCc3nc(Cc4ccccc4)no3)CC2)cc1Br ZINC000024790679 556155811 /nfs/dbraw/zinc/15/58/11/556155811.db2.gz DRIPHYRRWJMAOA-UHFFFAOYSA-N 1 2 499.409 3.822 50 0 JHAALO C[C@@H](c1nnc(SCC(=O)NCCOc2ccc(Cl)cc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000024975153 556166759 /nfs/dbraw/zinc/16/67/59/556166759.db2.gz OJKUFAIEABOSFN-HNNXBMFYSA-N 1 2 477.993 3.970 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1c(=O)[nH]c(=S)n(-c3ccc(Br)cc3)c1O)[NH2+]CC2 ZINC000017045486 556210752 /nfs/dbraw/zinc/21/07/52/556210752.db2.gz KXNQONJPVVTKDJ-SFHVURJKSA-N 1 2 490.379 3.615 50 0 biogenic JHAALO O=C([C@@H]1CCCN(c2cnccn2)C1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013020300 556211186 /nfs/dbraw/zinc/21/11/86/556211186.db2.gz ROELIZIVPOPYDI-JOCHJYFZSA-N 1 2 477.559 3.905 50 0 JHAALO O=C(Nc1cccc(C(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)c1)[C@@H]1CCCO1 ZINC000025507175 556218436 /nfs/dbraw/zinc/21/84/36/556218436.db2.gz WYUXXQOMIICUEG-NRFANRHFSA-N 1 2 461.484 3.781 50 0 JHAALO COc1cc(C)c(C[NH+]2CCN(C(=O)CSc3ccc(C(F)(F)F)cn3)CC2)cc1OC ZINC000025534663 556219420 /nfs/dbraw/zinc/21/94/20/556219420.db2.gz GGBVDCYMFUQRBM-UHFFFAOYSA-N 1 2 469.529 3.863 50 0 JHAALO Cc1ccc(OCC[NH+]2CCN(C(=O)CCC(=O)Nc3nnc(C4CCCCC4)s3)CC2)cc1 ZINC000017207886 556241097 /nfs/dbraw/zinc/24/10/97/556241097.db2.gz SVVKDLXRFBVMDN-UHFFFAOYSA-N 1 2 485.654 3.836 50 0 JHAALO COc1ccc(OC)c([C@H](C)NC(=O)CN2CC[NH+]([C@H](C)c3nc4ccccc4s3)CC2)c1 ZINC000026893211 556265575 /nfs/dbraw/zinc/26/55/75/556265575.db2.gz CSANXEKXHNVRIG-ZWKOTPCHSA-N 1 2 468.623 3.870 50 0 JHAALO CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C[NH+]1CCC(C(=O)N(C)C)CC1 ZINC000013098011 556296024 /nfs/dbraw/zinc/29/60/24/556296024.db2.gz PKDKDHPYUJWBSX-UHFFFAOYSA-N 1 2 457.596 3.639 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1F ZINC000013102615 556303928 /nfs/dbraw/zinc/30/39/28/556303928.db2.gz CIICKEGUCJMIHU-HXUWFJFHSA-N 1 2 473.976 3.684 50 0 JHAALO C[C@H]1CCc2sc(-c3nnc(SCC(=O)N4CCN(c5cccc[nH+]5)CC4)o3)cc2C1 ZINC000013127123 556342716 /nfs/dbraw/zinc/34/27/16/556342716.db2.gz GDCZNYKWQBEXNQ-HNNXBMFYSA-N 1 2 455.609 3.759 50 0 JHAALO CCOc1ccccc1N1CC[NH+](Cc2ccc(C(=O)N[C@@H](C)c3cccs3)c(=O)[nH]2)CC1 ZINC000019800189 556377243 /nfs/dbraw/zinc/37/72/43/556377243.db2.gz OXCIZGBDVMSSOW-SFHVURJKSA-N 1 2 466.607 3.648 50 0 JHAALO Cc1nc2n(CC[NH+]3CCOCC3)c3ccccc3n2c1C(=O)c1ccc(Br)s1 ZINC000019805583 556379372 /nfs/dbraw/zinc/37/93/72/556379372.db2.gz MHPMUJCOQYLNFD-UHFFFAOYSA-N 1 2 473.396 3.985 50 0 JHAALO Cc1cc(C(=O)NC[C@H](c2c(F)cccc2Cl)[NH+]2CCCC2)cc(S(=O)(=O)N(C)C)c1C ZINC000031894804 556409266 /nfs/dbraw/zinc/40/92/66/556409266.db2.gz WDSBCVSOVIJGQJ-HXUWFJFHSA-N 1 2 482.021 3.913 50 0 JHAALO COc1ccc(-c2cc(C(=O)Nc3c4c(c(OC)c5c3CC[N@H+](C)C5)OCO4)no2)cc1Cl ZINC000032124081 556426561 /nfs/dbraw/zinc/42/65/61/556426561.db2.gz CUUZANCJRFJVCI-UHFFFAOYSA-N 1 2 471.897 3.981 50 0 biogenic JHAALO COc1ccc(-c2cc(C(=O)Nc3c4c(c(OC)c5c3CC[N@@H+](C)C5)OCO4)no2)cc1Cl ZINC000032124081 556426564 /nfs/dbraw/zinc/42/65/64/556426564.db2.gz CUUZANCJRFJVCI-UHFFFAOYSA-N 1 2 471.897 3.981 50 0 biogenic JHAALO COc1cccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000032622236 556451771 /nfs/dbraw/zinc/45/17/71/556451771.db2.gz ZQANGHUCGXSHBZ-XMMPIXPASA-N 1 2 462.546 3.686 50 0 JHAALO CNC(=O)C[NH+]1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c32)CCC4)CC1 ZINC000032735918 556477278 /nfs/dbraw/zinc/47/72/78/556477278.db2.gz QEEYQVNHBOMIQI-UHFFFAOYSA-N 1 2 488.082 3.994 50 0 JHAALO CC[C@@H]1C(=O)NCCN1Cc1ccc2c(c1)C[N@@H+](Cc1cccn1-c1ccc(Cl)cn1)CCO2 ZINC000012021111 562958434 /nfs/dbraw/zinc/95/84/34/562958434.db2.gz NOWQMXIFLDGEEP-HSZRJFAPSA-N 1 2 480.012 3.631 50 0 JHAALO CC[C@@H]1C(=O)NCCN1Cc1ccc2c(c1)C[N@H+](Cc1cccn1-c1ccc(Cl)cn1)CCO2 ZINC000012021111 562958435 /nfs/dbraw/zinc/95/84/35/562958435.db2.gz NOWQMXIFLDGEEP-HSZRJFAPSA-N 1 2 480.012 3.631 50 0 JHAALO Cc1c(C(=O)N2CC[NH+](C)CC2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 ZINC000020455371 563016095 /nfs/dbraw/zinc/01/60/95/563016095.db2.gz UVQVKGZYJNFVPC-UHFFFAOYSA-N 1 2 465.623 3.548 50 0 JHAALO C[NH+]1CCN(C(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)CC1 ZINC000055195840 569591294 /nfs/dbraw/zinc/59/12/94/569591294.db2.gz IMWRACCRLSDKQF-UHFFFAOYSA-N 1 2 468.277 3.565 50 0 JHAALO C[C@@H](NC(=O)c1ccccc1NC(=O)C[NH+]1CCN(c2ccc(O)cc2)CC1)c1ccccc1 ZINC000057273650 569595378 /nfs/dbraw/zinc/59/53/78/569595378.db2.gz QULJJTXGWHMVAD-HXUWFJFHSA-N 1 2 458.562 3.644 50 0 JHAALO CCOC(=O)C1=C(C[N@H+](C)Cc2ccc(OC)cc2)NC(=O)N[C@H]1c1ccccc1OC(F)F ZINC000057315389 569597027 /nfs/dbraw/zinc/59/70/27/569597027.db2.gz VPFPFAPGLVODRP-NRFANRHFSA-N 1 2 475.492 3.600 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+](C)Cc2ccc(OC)cc2)NC(=O)N[C@H]1c1ccccc1OC(F)F ZINC000057315389 569597028 /nfs/dbraw/zinc/59/70/28/569597028.db2.gz VPFPFAPGLVODRP-NRFANRHFSA-N 1 2 475.492 3.600 50 0 JHAALO CCOC(=O)C1C(C[N@H+](C)Cc2ccc(OC)cc2)=NC(=O)N[C@H]1c1ccccc1OC(F)F ZINC000057315389 569597029 /nfs/dbraw/zinc/59/70/29/569597029.db2.gz VPFPFAPGLVODRP-NRFANRHFSA-N 1 2 475.492 3.600 50 0 JHAALO CCOC(=O)C1C(C[N@@H+](C)Cc2ccc(OC)cc2)=NC(=O)N[C@H]1c1ccccc1OC(F)F ZINC000057315389 569597030 /nfs/dbraw/zinc/59/70/30/569597030.db2.gz VPFPFAPGLVODRP-NRFANRHFSA-N 1 2 475.492 3.600 50 0 JHAALO COc1cc(OC)cc([C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)c2[nH+]ccn2C)c1 ZINC000008719722 569597746 /nfs/dbraw/zinc/59/77/46/569597746.db2.gz BQHFNOKXXUOIOG-SFHVURJKSA-N 1 2 455.458 3.524 50 0 JHAALO C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000008720699 569598208 /nfs/dbraw/zinc/59/82/08/569598208.db2.gz ARIHINHFUPWRIV-MRXNPFEDSA-N 1 2 482.585 3.611 50 0 JHAALO Cc1nn(C)c(Cl)c1/C=C/C(=O)NC[C@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCOCC1 ZINC000060337596 569608737 /nfs/dbraw/zinc/60/87/37/569608737.db2.gz CNLVCSPBFGXYJM-LKGOPFMKSA-N 1 2 456.896 3.604 50 0 JHAALO Cc1ccc(Nc2nc(N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cc(C)[nH+]2)cc1 ZINC000064800638 569631376 /nfs/dbraw/zinc/63/13/76/569631376.db2.gz VKAAQJQWANHGBH-UHFFFAOYSA-N 1 2 451.596 3.965 50 0 JHAALO COc1ccc(C[NH+]2CCN(Cc3nc(C(=O)Nc4ccc(C)c(C)c4)co3)CC2)c(OC)c1OC ZINC000034678182 569642319 /nfs/dbraw/zinc/64/23/19/569642319.db2.gz LHBBOOXDSDZFTR-UHFFFAOYSA-N 1 2 494.592 3.887 50 0 JHAALO COCC[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4ccc(F)cc4)cc3)n2)CC1 ZINC000034717149 569652018 /nfs/dbraw/zinc/65/20/18/569652018.db2.gz USYGRJFKJFCUAD-UHFFFAOYSA-N 1 2 455.555 3.932 50 0 JHAALO Cc1ccc(C(=O)N2CC[NH+](C)CC2)c(C2CCN(C(=O)c3cccc(Br)c3)CC2)n1 ZINC000034729549 569653299 /nfs/dbraw/zinc/65/32/99/569653299.db2.gz MXHBQUGISDKVAF-UHFFFAOYSA-N 1 2 485.426 3.560 50 0 JHAALO O=C(Cc1ccc(F)cc1)N1CCc2[nH+]c(N3CCc4ccccc4C3)nc(N3CCCC3)c2C1 ZINC000034756194 569656464 /nfs/dbraw/zinc/65/64/64/569656464.db2.gz GDVHGJQYOBNIBR-UHFFFAOYSA-N 1 2 471.580 3.906 50 0 JHAALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccco1 ZINC000034829883 569663673 /nfs/dbraw/zinc/66/36/73/569663673.db2.gz LWEAVBJPTQJZQX-XDHUDOTRSA-N 1 2 467.566 3.801 50 0 JHAALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccco1 ZINC000034829883 569663674 /nfs/dbraw/zinc/66/36/74/569663674.db2.gz LWEAVBJPTQJZQX-XDHUDOTRSA-N 1 2 467.566 3.801 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)c3cn4cc(-c5cccc(OC)c5)ccc4n3)CC2)cc1 ZINC000034831052 569664051 /nfs/dbraw/zinc/66/40/51/569664051.db2.gz SLHZYOYVJMVUBK-UHFFFAOYSA-N 1 2 456.546 3.977 50 0 JHAALO O=C(Cn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1)Nc1ccccc1C(F)(F)F ZINC000065295336 569670248 /nfs/dbraw/zinc/67/02/48/569670248.db2.gz RIXKMACJXISRDF-UHFFFAOYSA-N 1 2 481.482 3.810 50 0 JHAALO Cc1ccc(Cl)cc1NC(=O)Cn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1 ZINC000065295350 569670266 /nfs/dbraw/zinc/67/02/66/569670266.db2.gz KSKULEVACOLDIB-UHFFFAOYSA-N 1 2 461.957 3.753 50 0 JHAALO CCc1cccc(C)c1NC(=O)Cn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1 ZINC000065295422 569670268 /nfs/dbraw/zinc/67/02/68/569670268.db2.gz UGDISVBDTAPBTP-UHFFFAOYSA-N 1 2 455.566 3.662 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000067205207 569677871 /nfs/dbraw/zinc/67/78/71/569677871.db2.gz MVMBPJGAKRMKRD-HSZRJFAPSA-N 1 2 468.985 3.642 50 0 JHAALO CNc1nc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)cc(-c2ccc3c(N)n[nH]c3c2)[nH+]1 ZINC000068203217 569691098 /nfs/dbraw/zinc/69/10/98/569691098.db2.gz QLPHOXTXAKOFMU-WBVHZDCISA-N 1 2 462.602 3.698 50 0 in-vivo JHAALO COc1ccc(N(CCC(=O)N(Cc2[nH+]ccn2C)C2CC2)S(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000070006039 569694629 /nfs/dbraw/zinc/69/46/29/569694629.db2.gz RIDDWBTYDZPOPL-UHFFFAOYSA-N 1 2 496.633 3.822 50 0 JHAALO Cc1ccc(C2=NC3(CC[NH+](CC(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)cc1C ZINC000035430679 569695047 /nfs/dbraw/zinc/69/50/47/569695047.db2.gz PPYMQSDKUSUVQN-UHFFFAOYSA-N 1 2 458.484 3.672 50 0 JHAALO O=C(NCc1cccnc1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000035871262 569718462 /nfs/dbraw/zinc/71/84/62/569718462.db2.gz NXBIYFZBSDVSDX-UNMCSNQZSA-N 1 2 467.495 3.679 50 0 JHAALO CC(C)[C@H](CC(=O)N1CC[NH+](C)CC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115251 569734213 /nfs/dbraw/zinc/73/42/13/569734213.db2.gz YHXSIKPNVNWSPQ-SFHVURJKSA-N 1 2 450.535 3.775 50 0 biogenic JHAALO CC(=O)Nc1ccc(S(=O)(=O)N(C)[C@@H]2CC[N@@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C2)cc1 ZINC000096579934 569741640 /nfs/dbraw/zinc/74/16/40/569741640.db2.gz NZQOTVMYGCCMHC-JPYJTQIMSA-N 1 2 452.580 3.509 50 0 JHAALO CC(=O)Nc1ccc(S(=O)(=O)N(C)[C@@H]2CC[N@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C2)cc1 ZINC000096579934 569741642 /nfs/dbraw/zinc/74/16/42/569741642.db2.gz NZQOTVMYGCCMHC-JPYJTQIMSA-N 1 2 452.580 3.509 50 0 JHAALO C[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(Cc2ccc(F)cc2)C1=O ZINC000036024448 569750389 /nfs/dbraw/zinc/75/03/89/569750389.db2.gz SVMNEIGVIPDLBC-AWEZNQCLSA-N 1 2 486.396 3.634 50 0 JHAALO CC[C@@H](C)N1C(=O)[C@@H](Cc2ccccc2)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2 ZINC000036027284 569750970 /nfs/dbraw/zinc/75/09/70/569750970.db2.gz NLYVGMXATBZDPK-XMSQKQJNSA-N 1 2 476.042 3.662 50 0 JHAALO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(C(=O)c3cccc(F)c3)CC2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000036027776 569751128 /nfs/dbraw/zinc/75/11/28/569751128.db2.gz XIEBYBLADRUZNZ-CLOONOSVSA-N 1 2 497.611 3.864 50 0 JHAALO O=C(NC[C@H]1CCCO1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036253993 569758636 /nfs/dbraw/zinc/75/86/36/569758636.db2.gz CXOWOEQRVJASRG-WIYYLYMNSA-N 1 2 468.425 3.605 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc3c(c2)OCO3)CC1 ZINC000036341775 569764862 /nfs/dbraw/zinc/76/48/62/569764862.db2.gz NADYOKPMFHJLMC-QFIPXVFZSA-N 1 2 481.524 3.507 50 0 JHAALO Cc1nn(-c2ccccc2)c(Oc2ccc(C)cc2)c1CN(C[C@@H](O)C[NH+]1CCOCC1)C1CC1 ZINC000036345902 569768382 /nfs/dbraw/zinc/76/83/82/569768382.db2.gz NTLJCHXWMDBBKM-VWLOTQADSA-N 1 2 476.621 3.939 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)NC(=O)Nc1ccc3c(c1)OCO3)CC2 ZINC000036452466 569776241 /nfs/dbraw/zinc/77/62/41/569776241.db2.gz IDNDCHDMODLPBV-XMMPIXPASA-N 1 2 495.557 3.790 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)NC(=O)Nc1ccc3c(c1)OCO3)CC2 ZINC000036452466 569776242 /nfs/dbraw/zinc/77/62/42/569776242.db2.gz IDNDCHDMODLPBV-XMMPIXPASA-N 1 2 495.557 3.790 50 0 JHAALO COc1cccc2cc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCN(c4ccc(F)cc4)CC3)c(=O)oc21 ZINC000038597725 569805429 /nfs/dbraw/zinc/80/54/29/569805429.db2.gz FQUGDMVGQHIHFV-QFIPXVFZSA-N 1 2 491.519 3.827 50 0 JHAALO O=C(C1CCC(Cn2cnnn2)CC1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000040267081 569823266 /nfs/dbraw/zinc/82/32/66/569823266.db2.gz TUTLQHALVMSIFJ-UHFFFAOYSA-N 1 2 480.563 3.692 50 0 JHAALO O=C(Nc1ccccc1OCCn1cc[nH+]c1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 ZINC000048355561 569845943 /nfs/dbraw/zinc/84/59/43/569845943.db2.gz ANSSCELCPNZFCD-XDHOZWIPSA-N 1 2 480.590 3.613 50 0 JHAALO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N(C[C@@H](C)CC)C1=O ZINC000104949713 569847844 /nfs/dbraw/zinc/84/78/44/569847844.db2.gz UNXMLIPKWHVGRA-QKLQHJQFSA-N 1 2 456.052 3.713 50 0 JHAALO O=C(NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1cc(-c2ccco2)on1 ZINC000049486160 569848016 /nfs/dbraw/zinc/84/80/16/569848016.db2.gz DKXFLQKBGKTFDI-HXUWFJFHSA-N 1 2 450.470 3.960 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)N2N=C(c3ccccc3F)C[C@@H]2c2ccc(OC)cc2OC)C1 ZINC000105010760 569850877 /nfs/dbraw/zinc/85/08/77/569850877.db2.gz WUDYAHKJXAZZGG-MHECFPHRSA-N 1 2 497.567 3.796 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)N2N=C(c3ccccc3F)C[C@@H]2c2ccc(OC)cc2OC)C1 ZINC000105010760 569850878 /nfs/dbraw/zinc/85/08/78/569850878.db2.gz WUDYAHKJXAZZGG-MHECFPHRSA-N 1 2 497.567 3.796 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1ccc(O)cc1)[N@@H+]([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000135610728 569864402 /nfs/dbraw/zinc/86/44/02/569864402.db2.gz GMERYILDTLUUJL-NVQXNPDNSA-N 1 2 458.514 3.689 50 0 JHAALO COc1cc2c(cc1OC)[C@H](c1ccc(O)cc1)[N@H+]([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000135610728 569864403 /nfs/dbraw/zinc/86/44/03/569864403.db2.gz GMERYILDTLUUJL-NVQXNPDNSA-N 1 2 458.514 3.689 50 0 JHAALO O=C1Nc2ccc(Cl)cc2[C@]12[C@H]1C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000229893356 570041740 /nfs/dbraw/zinc/04/17/40/570041740.db2.gz OTVFKKCVIQSWDH-FBAVSBLXSA-N 1 2 460.292 3.564 50 0 JHAALO O=C1Nc2ccc(Cl)cc2[C@]12[C@H]1C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000229893356 570041741 /nfs/dbraw/zinc/04/17/41/570041741.db2.gz OTVFKKCVIQSWDH-FBAVSBLXSA-N 1 2 460.292 3.564 50 0 JHAALO COC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)Cc1ccco1 ZINC000245343496 570067363 /nfs/dbraw/zinc/06/73/63/570067363.db2.gz QBNRUCQVJVDCQW-HYBUGGRVSA-N 1 2 484.618 3.664 50 0 JHAALO COC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)Cc1ccco1 ZINC000245343496 570067365 /nfs/dbraw/zinc/06/73/65/570067365.db2.gz QBNRUCQVJVDCQW-HYBUGGRVSA-N 1 2 484.618 3.664 50 0 JHAALO COC(=O)C[C@H](c1ccccc1)c1oc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585594 570171239 /nfs/dbraw/zinc/17/12/39/570171239.db2.gz KKDMVJIICOZVRG-OAQYLSRUSA-N 1 2 479.529 3.616 50 0 biogenic JHAALO COC(=O)C[C@H](c1ccccc1)c1oc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585594 570171240 /nfs/dbraw/zinc/17/12/40/570171240.db2.gz KKDMVJIICOZVRG-OAQYLSRUSA-N 1 2 479.529 3.616 50 0 biogenic JHAALO C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009440010 194785747 /nfs/dbraw/zinc/78/57/47/194785747.db2.gz RCNZBGGWOAEYBF-LJQANCHMSA-N 1 2 452.580 3.928 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(Cl)cc1 ZINC000012627225 195059637 /nfs/dbraw/zinc/05/96/37/195059637.db2.gz NBCRCIAFFJPWLJ-OAQYLSRUSA-N 1 2 472.998 3.768 50 0 JHAALO O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000012732200 195099023 /nfs/dbraw/zinc/09/90/23/195099023.db2.gz PJWKMLPSSLZPKZ-UHFFFAOYSA-N 1 2 499.946 3.717 50 0 JHAALO CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[N@H+](C)Cc2ccc(C(F)(F)F)cc2)c1 ZINC000012792499 195133261 /nfs/dbraw/zinc/13/32/61/195133261.db2.gz TWJLTUALGUFADD-UHFFFAOYSA-N 1 2 487.544 3.815 50 0 JHAALO CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[N@@H+](C)Cc2ccc(C(F)(F)F)cc2)c1 ZINC000012792499 195133264 /nfs/dbraw/zinc/13/32/64/195133264.db2.gz TWJLTUALGUFADD-UHFFFAOYSA-N 1 2 487.544 3.815 50 0 JHAALO COc1cc(/C=C/C(=O)N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc(OC)c1OC ZINC000012797652 195137201 /nfs/dbraw/zinc/13/72/01/195137201.db2.gz NNTKMLCXBDLHQZ-RUDMXATFSA-N 1 2 460.958 3.602 50 0 JHAALO CCOc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(-n4cc[nH+]c4)cc3)C2=O)cc1OC ZINC000012801684 195139581 /nfs/dbraw/zinc/13/95/81/195139581.db2.gz JUUSQVLFYRONSN-JCMHNJIXSA-N 1 2 492.557 3.746 50 0 JHAALO O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccccc1F ZINC000020614551 195186510 /nfs/dbraw/zinc/18/65/10/195186510.db2.gz MVYXYUXXBDXTEH-QHCPKHFHSA-N 1 2 465.500 3.987 50 0 JHAALO COc1ccc2c(c1)c1nnc(SCC[NH+]3CCOCC3)nc1n2Cc1ccc(F)cc1 ZINC000020623891 195190825 /nfs/dbraw/zinc/19/08/25/195190825.db2.gz SERZZFIQTLXHAG-UHFFFAOYSA-N 1 2 453.543 3.600 50 0 JHAALO Cc1c2cc3c(cc2oc(=O)c1CCC(=O)NCC[NH+]1CCOCC1)occ3-c1ccccc1 ZINC000020759480 195217405 /nfs/dbraw/zinc/21/74/05/195217405.db2.gz BRHXPJXNRZZGDQ-UHFFFAOYSA-N 1 2 460.530 3.896 50 0 biogenic JHAALO COc1ccc(OC)c(Nc2ncc3c(n2)CC[N@@H+](Cc2cc(OC)c(OC)c(OC)c2)C3)c1 ZINC000021039022 195270278 /nfs/dbraw/zinc/27/02/78/195270278.db2.gz BDYRCLCCYBVIQV-UHFFFAOYSA-N 1 2 466.538 3.822 50 0 JHAALO COc1ccc(OC)c(Nc2ncc3c(n2)CC[N@H+](Cc2cc(OC)c(OC)c(OC)c2)C3)c1 ZINC000021039022 195270281 /nfs/dbraw/zinc/27/02/81/195270281.db2.gz BDYRCLCCYBVIQV-UHFFFAOYSA-N 1 2 466.538 3.822 50 0 JHAALO O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000021409442 195301069 /nfs/dbraw/zinc/30/10/69/195301069.db2.gz AFAFGDUDEVCTHJ-UHFFFAOYSA-N 1 2 453.489 3.832 50 0 JHAALO Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000058136550 195366032 /nfs/dbraw/zinc/36/60/32/195366032.db2.gz XIVIAMGPECPJEA-DEOSSOPVSA-N 1 2 477.996 3.662 50 0 JHAALO CCCNc1cc(N2CCC[C@H](CCC(=O)N3CCN(c4cccc(C)c4)CC3)C2)nc[nH+]1 ZINC000065244846 520137743 /nfs/dbraw/zinc/13/77/43/520137743.db2.gz QFPRSUFXFOGGPG-JOCHJYFZSA-N 1 2 450.631 3.952 50 0 JHAALO CCCNc1cc(N2CCC[C@H](CCC(=O)N3CCN(c4cccc(C)c4)CC3)C2)[nH+]cn1 ZINC000065244846 520137744 /nfs/dbraw/zinc/13/77/44/520137744.db2.gz QFPRSUFXFOGGPG-JOCHJYFZSA-N 1 2 450.631 3.952 50 0 JHAALO CCOC(=O)N1CC[NH+]([C@H](c2ccc(F)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000022698247 520959321 /nfs/dbraw/zinc/95/93/21/520959321.db2.gz VHYAECCVIGIMMQ-HSZRJFAPSA-N 1 2 469.513 3.506 50 0 JHAALO CC1CCN(c2nccnc2Oc2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2)CC1 ZINC000033296699 521050470 /nfs/dbraw/zinc/05/04/70/521050470.db2.gz JLTBLXRRUCZCCE-UHFFFAOYSA-N 1 2 458.566 3.863 50 0 JHAALO CCOc1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc3c2cnn3-c2ccccc2)cc1 ZINC000022698852 521140603 /nfs/dbraw/zinc/14/06/03/521140603.db2.gz ZXHZVHYSKOQYEQ-UHFFFAOYSA-N 1 2 459.554 3.702 50 0 JHAALO CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000016753644 521426676 /nfs/dbraw/zinc/42/66/76/521426676.db2.gz QVXYMZHLNMWDBU-QHCPKHFHSA-N 1 2 466.509 3.598 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2cc(-c3nc(-c4cccc(Cl)c4)no3)sc2C)CC1 ZINC000046141465 521690278 /nfs/dbraw/zinc/69/02/78/521690278.db2.gz ADFOIEGNDPVHRK-UHFFFAOYSA-N 1 2 452.989 3.753 50 0 JHAALO 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Cc1ccc2c(c1)C[N@H+](CC(=O)N1CCC(O)(c3ccccn3)CC1)C[C@@H](c1ccsc1)O2 ZINC000011787051 555820512 /nfs/dbraw/zinc/82/05/12/555820512.db2.gz SZMFQKHDBBXOIX-QHCPKHFHSA-N 1 2 463.603 3.897 50 0 JHAALO CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1c(=O)[nH]c(=O)n(-c2cccc3ccccc32)c1O ZINC000020567755 555820972 /nfs/dbraw/zinc/82/09/72/555820972.db2.gz JOOSAZBIXBGRCQ-XMMPIXPASA-N 1 2 452.514 3.833 50 0 JHAALO CC[N@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1c(=O)[nH]c(=O)n(-c2cccc3ccccc32)c1O ZINC000020567755 555820977 /nfs/dbraw/zinc/82/09/77/555820977.db2.gz JOOSAZBIXBGRCQ-XMMPIXPASA-N 1 2 452.514 3.833 50 0 JHAALO C[NH+]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4C(F)(F)F)n3)c2C2CC2)CC1 ZINC000015002991 555848281 /nfs/dbraw/zinc/84/82/81/555848281.db2.gz IYQVNPHYKGKUPF-UHFFFAOYSA-N 1 2 456.472 3.613 50 0 JHAALO Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCOCC4)[nH+]c(C)n3)cc2)cc1C ZINC000021794891 555856401 /nfs/dbraw/zinc/85/64/01/555856401.db2.gz IDXKSXDYWCYZTP-UHFFFAOYSA-N 1 2 453.568 3.783 50 0 JHAALO Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCOCC4)[nH+]c(C)n3)cc2)c(C)c1 ZINC000021794887 555856415 /nfs/dbraw/zinc/85/64/15/555856415.db2.gz XXZJMJPPVATWKR-UHFFFAOYSA-N 1 2 453.568 3.783 50 0 JHAALO O[C@@H](COc1c(Cl)cc(Cl)cc1Cl)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022037842 555865281 /nfs/dbraw/zinc/86/52/81/555865281.db2.gz AYDDCEMKIPKLBQ-MRXNPFEDSA-N 1 2 473.784 3.933 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)CNC(=O)c3sc4ccccc4c3Cl)CC2)cc1 ZINC000022200759 555884296 /nfs/dbraw/zinc/88/42/96/555884296.db2.gz WYCDBXAHNHYYRY-UHFFFAOYSA-N 1 2 488.009 3.516 50 0 JHAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000015548706 555915018 /nfs/dbraw/zinc/91/50/18/555915018.db2.gz BDXLKEGTKRRHGT-OAQYLSRUSA-N 1 2 465.522 3.929 50 0 JHAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccs1)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000015548706 555915020 /nfs/dbraw/zinc/91/50/20/555915020.db2.gz BDXLKEGTKRRHGT-OAQYLSRUSA-N 1 2 465.522 3.929 50 0 JHAALO COc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1NC(C)=O ZINC000022357517 555924892 /nfs/dbraw/zinc/92/48/92/555924892.db2.gz NSPSUSCGNFIJRI-UHFFFAOYSA-N 1 2 479.602 3.750 50 0 JHAALO O=C(c1ccccc1C(F)(F)F)N1CCC2(C[C@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000012165590 555932822 /nfs/dbraw/zinc/93/28/22/555932822.db2.gz SUGWIBLKJGVRJF-FQEVSTJZSA-N 1 2 472.511 3.692 50 0 JHAALO Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015681661 555951220 /nfs/dbraw/zinc/95/12/20/555951220.db2.gz ULGZLLPUQRHWLM-UHFFFAOYSA-N 1 2 487.535 3.797 50 0 JHAALO COc1ccc(S(=O)(=O)NC[C@@H](c2cccs2)[N@@H+]2CCc3ccccc3C2)cc1OC ZINC000022907926 555965038 /nfs/dbraw/zinc/96/50/38/555965038.db2.gz AKFIVKQXPYOPDO-FQEVSTJZSA-N 1 2 458.605 3.843 50 0 JHAALO COc1ccc(S(=O)(=O)NC[C@@H](c2cccs2)[N@H+]2CCc3ccccc3C2)cc1OC ZINC000022907926 555965040 /nfs/dbraw/zinc/96/50/40/555965040.db2.gz AKFIVKQXPYOPDO-FQEVSTJZSA-N 1 2 458.605 3.843 50 0 JHAALO C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)ccc2S1 ZINC000015730543 555972670 /nfs/dbraw/zinc/97/26/70/555972670.db2.gz BDGLNDAEMSEDLO-MRXNPFEDSA-N 1 2 496.054 3.548 50 0 JHAALO CC[C@H](C)Cc1c(C)sc2nc(CN3CC[NH+](Cc4cn5ccccc5n4)CC3)[nH]c(=O)c12 ZINC000022921932 555975944 /nfs/dbraw/zinc/97/59/44/555975944.db2.gz KVQPXBVSRURMCN-KRWDZBQOSA-N 1 2 464.639 3.847 50 0 JHAALO Cc1ccc(NC(=O)[C@H](c2ccccc2)[NH+]2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1 ZINC000022926655 555977823 /nfs/dbraw/zinc/97/78/23/555977823.db2.gz SQLMPKOUAVWDEZ-DEOSSOPVSA-N 1 2 473.602 3.562 50 0 JHAALO COc1ccc(N2C(=O)C[C@@H](N3CC[NH+](Cc4ccc(Cl)s4)CC3)C2=O)cc1Cl ZINC000022931350 555984471 /nfs/dbraw/zinc/98/44/71/555984471.db2.gz GLQPLFSDEPICRC-MRXNPFEDSA-N 1 2 454.379 3.513 50 0 JHAALO Cc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)nc21 ZINC000022997332 555997043 /nfs/dbraw/zinc/99/70/43/555997043.db2.gz BJZMEFXKDAKMFZ-FQEVSTJZSA-N 1 2 453.564 3.500 50 0 JHAALO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc32)[NH+]2CCOCC2)cc1Cl ZINC000023107758 556008970 /nfs/dbraw/zinc/00/89/70/556008970.db2.gz ZBCDXIDZXIBNSE-QHCPKHFHSA-N 1 2 451.954 3.930 50 0 JHAALO C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023248892 556034827 /nfs/dbraw/zinc/03/48/27/556034827.db2.gz GYMIIWFRTPCOAA-OAQYLSRUSA-N 1 2 457.574 3.827 50 0 JHAALO C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000023248892 556034831 /nfs/dbraw/zinc/03/48/31/556034831.db2.gz GYMIIWFRTPCOAA-OAQYLSRUSA-N 1 2 457.574 3.827 50 0 JHAALO O=C(CN1CC[NH+](Cc2ccco2)CC1)Nc1nc(-c2ccc(Br)cc2)cs1 ZINC000023253242 556035232 /nfs/dbraw/zinc/03/52/32/556035232.db2.gz JKMFNABLAQUXNI-UHFFFAOYSA-N 1 2 461.385 3.922 50 0 JHAALO CCN(CC)S(=O)(=O)N1CCC(C(=O)Nc2ccc3[nH]c(CCc4ccccc4)[nH+]c3c2)CC1 ZINC000015863876 556038564 /nfs/dbraw/zinc/03/85/64/556038564.db2.gz UXGVRYSGSPFWPM-UHFFFAOYSA-N 1 2 483.638 3.585 50 0 JHAALO CCN1C[C@H](C[N@H+](C)CC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)Oc2ccccc21 ZINC000012557873 556046459 /nfs/dbraw/zinc/04/64/59/556046459.db2.gz JPINOQQGVZFDQI-SFHVURJKSA-N 1 2 481.515 3.888 50 0 JHAALO CCN1C[C@H](C[N@@H+](C)CC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)Oc2ccccc21 ZINC000012557873 556046462 /nfs/dbraw/zinc/04/64/62/556046462.db2.gz JPINOQQGVZFDQI-SFHVURJKSA-N 1 2 481.515 3.888 50 0 JHAALO O=C(Cc1cccs1)N1CCC2(C[C@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000023337787 556047351 /nfs/dbraw/zinc/04/73/51/556047351.db2.gz NSMCVKMUEXEANA-LHLOKTHNSA-N 1 2 463.647 3.777 50 0 JHAALO S=c1n(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc(-c2cccs2)n1C1CC1 ZINC000023473664 556074333 /nfs/dbraw/zinc/07/43/33/556074333.db2.gz DMXRGCLPZGHHBQ-UHFFFAOYSA-N 1 2 455.609 3.981 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cccc(F)c1 ZINC000012574460 556074680 /nfs/dbraw/zinc/07/46/80/556074680.db2.gz SGSRAKKUCIEUPL-NRFANRHFSA-N 1 2 490.988 3.907 50 0 JHAALO O=S(=O)(c1ccc(Br)cc1Br)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023587346 556079550 /nfs/dbraw/zinc/07/95/50/556079550.db2.gz BMXURHLWTWYUDC-UHFFFAOYSA-N 1 2 474.218 3.718 50 0 JHAALO CCCCCn1nc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(OC)cc2)c2ccccc2c1=O ZINC000012582167 556079659 /nfs/dbraw/zinc/07/96/59/556079659.db2.gz UOVSLIUKGJSOKV-QFIPXVFZSA-N 1 2 459.550 3.848 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1 ZINC000023641260 556081418 /nfs/dbraw/zinc/08/14/18/556081418.db2.gz RNBDLPKPBIIIGF-UHFFFAOYSA-N 1 2 456.546 3.871 50 0 JHAALO C[C@]1(c2ccc3ccccc3c2)NC(=O)N(C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)C1=O ZINC000023819668 556090142 /nfs/dbraw/zinc/09/01/42/556090142.db2.gz QKQAPHMYIAVIJT-HHHXNRCGSA-N 1 2 462.594 3.679 50 0 JHAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000023956357 556105238 /nfs/dbraw/zinc/10/52/38/556105238.db2.gz AANBSIAQVHUIKF-RUZDIDTESA-N 1 2 479.602 3.599 50 0 JHAALO COc1ccccc1C[N@H+](CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)Cc1cccs1 ZINC000023992728 556114806 /nfs/dbraw/zinc/11/48/06/556114806.db2.gz DEWSAUVGGSDNLL-UHFFFAOYSA-N 1 2 473.620 3.648 50 0 JHAALO COc1ccccc1C[N@@H+](CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)Cc1cccs1 ZINC000023992728 556114809 /nfs/dbraw/zinc/11/48/09/556114809.db2.gz DEWSAUVGGSDNLL-UHFFFAOYSA-N 1 2 473.620 3.648 50 0 JHAALO COc1cc(OC)cc([C@@H](NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c2[nH+]ccn2C)c1 ZINC000024023076 556116950 /nfs/dbraw/zinc/11/69/50/556116950.db2.gz RTFSXOLISHVCPJ-GCLMJIJYSA-N 1 2 494.636 3.756 50 0 JHAALO Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000024136900 556123016 /nfs/dbraw/zinc/12/30/16/556123016.db2.gz AXCMMCGICMGLED-UHFFFAOYSA-N 1 2 463.607 3.586 50 0 JHAALO Cc1cc(S(=O)(=O)N2CC[NH+](Cc3cccc4cccnc43)CC2)ccc1Br ZINC000024193320 556126663 /nfs/dbraw/zinc/12/66/63/556126663.db2.gz MFCRWHULGACNSM-UHFFFAOYSA-N 1 2 460.397 3.812 50 0 JHAALO CCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2cccc(C)c2)C1=O ZINC000016570908 556143299 /nfs/dbraw/zinc/14/32/99/556143299.db2.gz YIKGHWFPWMFADQ-UHFFFAOYSA-O 1 2 469.496 3.817 50 0 JHAALO Cc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2cccc(Cl)c2)C1=O ZINC000016570929 556143463 /nfs/dbraw/zinc/14/34/63/556143463.db2.gz JGQTYYHNNUHWLD-UHFFFAOYSA-O 1 2 457.897 3.769 50 0 JHAALO O=C(Nc1ccc(-n2cc[nH+]c2)nc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 ZINC000024749865 556148659 /nfs/dbraw/zinc/14/86/59/556148659.db2.gz YUAXUZLBWCQFTH-UHFFFAOYSA-N 1 2 494.621 3.685 50 0 JHAALO CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2cccc(Cn3cc[nH+]c3)c2)c1 ZINC000025173902 556202402 /nfs/dbraw/zinc/20/24/02/556202402.db2.gz VAIKNMARCWRJOW-UHFFFAOYSA-N 1 2 481.622 3.814 50 0 JHAALO Cn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000017149094 556227138 /nfs/dbraw/zinc/22/71/38/556227138.db2.gz WTWLFVPGMBYMSW-UHFFFAOYSA-N 1 2 495.505 3.653 50 0 JHAALO COc1ccc(OCC[N@H+](C)Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)cc1 ZINC000025664939 556229138 /nfs/dbraw/zinc/22/91/38/556229138.db2.gz LZAXXLDUGFWCAT-UHFFFAOYSA-N 1 2 497.187 3.968 50 0 JHAALO COc1ccc(OCC[N@@H+](C)Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)cc1 ZINC000025664939 556229140 /nfs/dbraw/zinc/22/91/40/556229140.db2.gz LZAXXLDUGFWCAT-UHFFFAOYSA-N 1 2 497.187 3.968 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3ccc(Br)cc3F)CC2)c(C)c1 ZINC000025677621 556229603 /nfs/dbraw/zinc/22/96/03/556229603.db2.gz GAYGBRNEUPDAOE-UHFFFAOYSA-N 1 2 498.418 3.540 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000025819700 556237123 /nfs/dbraw/zinc/23/71/23/556237123.db2.gz DEKDODJLBBYQQW-HSZRJFAPSA-N 1 2 468.985 3.642 50 0 JHAALO COc1ccccc1NC(=O)C1=C(C)N=C2[NH+]=C(CCCO)NN2[C@@H]1c1ccccc1Cl ZINC000017243187 556243918 /nfs/dbraw/zinc/24/39/18/556243918.db2.gz XCTXEUBDJQWTEZ-OAQYLSRUSA-N 1 2 453.930 3.663 50 0 JHAALO O=C(NCCc1[nH+]ccn1Cc1ccccc1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O ZINC000026215099 556250753 /nfs/dbraw/zinc/25/07/53/556250753.db2.gz HKQVIAUEEWHSPE-UHFFFAOYSA-N 1 2 464.525 3.700 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)ccc1C ZINC000017357963 556259700 /nfs/dbraw/zinc/25/97/00/556259700.db2.gz SHGKLDGTBMJLFS-UHFFFAOYSA-N 1 2 479.602 3.762 50 0 JHAALO Cc1noc(C)c1COc1ccc(CC(=O)NC[C@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000027146185 556274763 /nfs/dbraw/zinc/27/47/63/556274763.db2.gz FROUUUJISHJWJL-JOCHJYFZSA-N 1 2 455.580 3.664 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1F ZINC000018236659 556314049 /nfs/dbraw/zinc/31/40/49/556314049.db2.gz RFNOFGVMHHYRBY-OAQYLSRUSA-N 1 2 490.988 3.907 50 0 JHAALO Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000028635980 556338597 /nfs/dbraw/zinc/33/85/97/556338597.db2.gz GXHUICCQPQSADP-UHFFFAOYSA-N 1 2 451.548 3.795 50 0 JHAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)CC1 ZINC000029049544 556345694 /nfs/dbraw/zinc/34/56/94/556345694.db2.gz GADNJMGNNSNQKW-OAQYLSRUSA-N 1 2 459.999 3.804 50 0 JHAALO O=S1(=O)CC[C@H]([NH+]2CCN(c3nc(-c4cccnc4)nc4scc(-c5ccccc5)c43)CC2)C1 ZINC000013128681 556348658 /nfs/dbraw/zinc/34/86/58/556348658.db2.gz BFWJYYZWMOUSEW-FQEVSTJZSA-N 1 2 491.642 3.729 50 0 JHAALO O=C(CC(c1ccccc1)c1ccccc1)N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1 ZINC000029302740 556350204 /nfs/dbraw/zinc/35/02/04/556350204.db2.gz UTDCPSKDKYKFEC-UHFFFAOYSA-N 1 2 452.558 3.561 50 0 JHAALO O=C(C[NH+]1CCC([C@@H](O)c2ccccc2)CC1)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F ZINC000029481153 556352546 /nfs/dbraw/zinc/35/25/46/556352546.db2.gz MROYAGABODFDDH-REWPJTCUSA-N 1 2 461.484 3.738 50 0 JHAALO O=C(C[NH+]1CCC([C@H](O)c2ccccc2)CC1)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F ZINC000029481150 556352554 /nfs/dbraw/zinc/35/25/54/556352554.db2.gz MROYAGABODFDDH-NZQKXSOJSA-N 1 2 461.484 3.738 50 0 JHAALO CCCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nnc1[C@@H](CC)[NH+](C)C ZINC000029595100 556353938 /nfs/dbraw/zinc/35/39/38/556353938.db2.gz SRINLBJRSGWIMM-GOSISDBHSA-N 1 2 463.648 3.559 50 0 JHAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3cccc(OCc4c(C)noc4C)c3)CC2)c1 ZINC000030108457 556363367 /nfs/dbraw/zinc/36/33/67/556363367.db2.gz TWZVCXLDPFMJBX-UHFFFAOYSA-N 1 2 465.550 3.846 50 0 JHAALO C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000019742734 556365139 /nfs/dbraw/zinc/36/51/39/556365139.db2.gz YSDGVTWSQILYSZ-KRWDZBQOSA-N 1 2 481.984 3.529 50 0 JHAALO C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000019742734 556365145 /nfs/dbraw/zinc/36/51/45/556365145.db2.gz YSDGVTWSQILYSZ-KRWDZBQOSA-N 1 2 481.984 3.529 50 0 JHAALO COc1ccc(CN2CC[NH+](Cc3cc(OC)c(OC)cc3OC)CC2)cc1Br ZINC000019781799 556369592 /nfs/dbraw/zinc/36/95/92/556369592.db2.gz WPVNCTFCZQZGRZ-UHFFFAOYSA-N 1 2 465.388 3.801 50 0 JHAALO O=C(/C=C/c1ccc(Br)cc1)NCC[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000032809970 556500059 /nfs/dbraw/zinc/50/00/59/556500059.db2.gz WVLDZODPDOZKLT-FPYGCLRLSA-N 1 2 483.332 3.815 50 0 JHAALO O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000012078611 562959131 /nfs/dbraw/zinc/95/91/31/562959131.db2.gz AHEZLAJRFIKCIJ-SANMLTNESA-N 1 2 491.613 3.757 50 0 JHAALO O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000012078611 562959132 /nfs/dbraw/zinc/95/91/32/562959132.db2.gz AHEZLAJRFIKCIJ-SANMLTNESA-N 1 2 491.613 3.757 50 0 JHAALO C[NH+]1CCN(C(=O)c2nn3c(nc(-c4cccs4)cc3C(F)(F)F)c2Br)CC1 ZINC000055008609 569590468 /nfs/dbraw/zinc/59/04/68/569590468.db2.gz FWRGZSBQRLITGD-UHFFFAOYSA-N 1 2 474.306 3.627 50 0 JHAALO COc1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1OC ZINC000056945655 569592771 /nfs/dbraw/zinc/59/27/71/569592771.db2.gz NFEUBKGEKUIEBU-NRFANRHFSA-N 1 2 453.514 3.729 50 0 JHAALO C[C@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000008725534 569600209 /nfs/dbraw/zinc/60/02/09/569600209.db2.gz MQMQKUMFURWQGG-KRWDZBQOSA-N 1 2 458.609 3.528 50 0 JHAALO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000008726653 569600935 /nfs/dbraw/zinc/60/09/35/569600935.db2.gz GYOJFDWLOREZTO-MRXNPFEDSA-N 1 2 451.552 3.711 50 0 JHAALO COc1ccc([C@@H](CNC(=O)c2cc(S(C)(=O)=O)ccc2Cl)[NH+]2CCCCC2)cc1 ZINC000032969146 569603341 /nfs/dbraw/zinc/60/33/41/569603341.db2.gz PBHUCSIFVRJHMN-OAQYLSRUSA-N 1 2 450.988 3.709 50 0 JHAALO COc1cccc([C@H](CNC(=O)c2sc3[nH]c(CSC)nc(=O)c3c2C)[NH+]2CCCC2)c1 ZINC000032988471 569609886 /nfs/dbraw/zinc/60/98/86/569609886.db2.gz FLQITRISQHDTRL-KRWDZBQOSA-N 1 2 472.636 3.732 50 0 JHAALO C[N@@H+]1CCN(C(=O)c2oc3ccccc3c2CSc2nccc(=O)[nH]2)[C@@H](c2ccccc2)C1 ZINC000062580104 569611659 /nfs/dbraw/zinc/61/16/59/569611659.db2.gz PRACEWPLOZSHSH-HXUWFJFHSA-N 1 2 460.559 3.937 50 0 JHAALO C[N@H+]1CCN(C(=O)c2oc3ccccc3c2CSc2nccc(=O)[nH]2)[C@@H](c2ccccc2)C1 ZINC000062580104 569611661 /nfs/dbraw/zinc/61/16/61/569611661.db2.gz PRACEWPLOZSHSH-HXUWFJFHSA-N 1 2 460.559 3.937 50 0 JHAALO O=C(NCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1nnc(Cc2c(F)cccc2Cl)o1 ZINC000062986976 569614945 /nfs/dbraw/zinc/61/49/45/569614945.db2.gz IVLWYBUIDLTHSX-UHFFFAOYSA-N 1 2 478.355 3.658 50 0 JHAALO Cc1nc(Nc2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)cc(N2CCOCC2)[nH+]1 ZINC000033014165 569617977 /nfs/dbraw/zinc/61/79/77/569617977.db2.gz MQJGZLDBIMUGPR-UHFFFAOYSA-N 1 2 457.490 3.724 50 0 JHAALO C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1ccc(-n2cc[nH+]c2)cc1 ZINC000033026630 569621311 /nfs/dbraw/zinc/62/13/11/569621311.db2.gz VCCWPTVUFKAJCI-CYFREDJKSA-N 1 2 492.576 3.778 50 0 JHAALO Cc1ccccc1CN(C(=O)CC(C)C)c1ccc(CC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000034675463 569641087 /nfs/dbraw/zinc/64/10/87/569641087.db2.gz HZAQPPOFBVISBE-UHFFFAOYSA-N 1 2 451.611 3.565 50 0 JHAALO O=C(/C=C/c1ccccc1)N(Cc1ccccc1)c1ccc(CC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000034675431 569641136 /nfs/dbraw/zinc/64/11/36/569641136.db2.gz JZLXUZBJQNXTKE-DTQAZKPQSA-N 1 2 483.612 3.924 50 0 JHAALO COc1ccc(S(=O)(=O)NCCn2c(CCc3ccccc3)[nH+]c3ccccc32)cc1OC ZINC000064888169 569641993 /nfs/dbraw/zinc/64/19/93/569641993.db2.gz YIBUJHPIOVYNGL-UHFFFAOYSA-N 1 2 465.575 3.817 50 0 JHAALO O=C(NCc1ccccc1)c1coc(CN2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)n1 ZINC000034678001 569642333 /nfs/dbraw/zinc/64/23/33/569642333.db2.gz GZKJPZASTIKYFB-UHFFFAOYSA-N 1 2 458.484 3.941 50 0 JHAALO O=S(=O)(Nc1ccc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1)c1ccc(F)cc1 ZINC000034682150 569643793 /nfs/dbraw/zinc/64/37/93/569643793.db2.gz IXAVMHJTVMAFRJ-UHFFFAOYSA-N 1 2 460.962 3.997 50 0 JHAALO COc1cccc(Oc2nc(N3CCOCC3)nc3c2C[N@H+](Cc2ccc(F)cc2)CC3)c1 ZINC000034755557 569655902 /nfs/dbraw/zinc/65/59/02/569655902.db2.gz VNVYHTXNUZBTNF-UHFFFAOYSA-N 1 2 450.514 3.812 50 0 JHAALO COc1cccc(Oc2nc(N3CCOCC3)nc3c2C[N@@H+](Cc2ccc(F)cc2)CC3)c1 ZINC000034755557 569655903 /nfs/dbraw/zinc/65/59/03/569655903.db2.gz VNVYHTXNUZBTNF-UHFFFAOYSA-N 1 2 450.514 3.812 50 0 JHAALO Cc1c(Cl)cccc1NC(=O)Cn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1 ZINC000065295390 569670254 /nfs/dbraw/zinc/67/02/54/569670254.db2.gz CSJYMJGJVBEOIY-UHFFFAOYSA-N 1 2 461.957 3.753 50 0 JHAALO O=C(C[NH+]1CCN(C(=O)CCc2c3ccccc3[nH]c2-c2ccc(F)cc2)CC1)N1CCCC1 ZINC000035326110 569680835 /nfs/dbraw/zinc/68/08/35/569680835.db2.gz YCJNYCDFIYPCNL-UHFFFAOYSA-N 1 2 462.569 3.673 50 0 JHAALO CC(=O)c1ccc(N2CCN(c3c(C(=O)N4CCOCC4)c[nH+]c4ccc(Cl)cc43)CC2)cc1 ZINC000067288099 569684709 /nfs/dbraw/zinc/68/47/09/569684709.db2.gz ZAYLNLNLRAYMQM-UHFFFAOYSA-N 1 2 478.980 3.890 50 0 JHAALO COc1ccccc1N1CCN(c2c(C(=O)N3CCOCC3)c[nH+]c3ccc(Cl)cc32)CC1 ZINC000067288063 569684779 /nfs/dbraw/zinc/68/47/79/569684779.db2.gz QXTZQYIOGUQCAZ-UHFFFAOYSA-N 1 2 466.969 3.696 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)[nH]c(=O)c2C1 ZINC000067291383 569685430 /nfs/dbraw/zinc/68/54/30/569685430.db2.gz SEYCCOHWQUFUHU-UHFFFAOYSA-N 1 2 478.574 3.683 50 0 JHAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)[nH]c(=O)c2C1 ZINC000067291383 569685431 /nfs/dbraw/zinc/68/54/31/569685431.db2.gz SEYCCOHWQUFUHU-UHFFFAOYSA-N 1 2 478.574 3.683 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2)NCCC1=CCCCC1 ZINC000067291505 569685612 /nfs/dbraw/zinc/68/56/12/569685612.db2.gz FCKOOBGNPIUYRO-UHFFFAOYSA-N 1 2 456.587 3.978 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2)NCCC1=CCCCC1 ZINC000067291505 569685613 /nfs/dbraw/zinc/68/56/13/569685613.db2.gz FCKOOBGNPIUYRO-UHFFFAOYSA-N 1 2 456.587 3.978 50 0 JHAALO O=C(NCCc1ccccc1)[C@@H]1C[C@H](n2cnnn2)C[N@H+]1Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000067674923 569689206 /nfs/dbraw/zinc/68/92/06/569689206.db2.gz HRMNHPLSYGSKOB-GMAHTHKFSA-N 1 2 476.968 3.761 50 0 JHAALO O=C(NCCc1ccccc1)[C@@H]1C[C@H](n2cnnn2)C[N@@H+]1Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000067674923 569689207 /nfs/dbraw/zinc/68/92/07/569689207.db2.gz HRMNHPLSYGSKOB-GMAHTHKFSA-N 1 2 476.968 3.761 50 0 JHAALO O=C(Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000069951030 569694312 /nfs/dbraw/zinc/69/43/12/569694312.db2.gz FINVKGCWXYNTBD-UHFFFAOYSA-N 1 2 454.530 3.967 50 0 JHAALO COc1ccc(S(=O)(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccc(Cl)cc3)CC2)cc1 ZINC000035769477 569710486 /nfs/dbraw/zinc/71/04/86/569710486.db2.gz MJGMCOOEIFZBMQ-UHFFFAOYSA-N 1 2 487.025 3.857 50 0 JHAALO Cc1c2cccc(C)c2oc1-c1nnc(C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)o1 ZINC000085653654 569714327 /nfs/dbraw/zinc/71/43/27/569714327.db2.gz GLPNSNDEFBRVJG-UHFFFAOYSA-N 1 2 463.513 3.791 50 0 JHAALO CCCCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nnc1[C@@H](CC)[NH+](C)C ZINC000089955419 569720610 /nfs/dbraw/zinc/72/06/10/569720610.db2.gz RQYJWYAXIOYFQM-MRXNPFEDSA-N 1 2 460.604 3.637 50 0 JHAALO CCc1[nH+]c(C(C)C)nc(N2CCN(S(C)(=O)=O)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000095538626 569726195 /nfs/dbraw/zinc/72/61/95/569726195.db2.gz KVQBZXAUPWFVHT-UHFFFAOYSA-N 1 2 470.561 3.854 50 0 JHAALO Cc1c2cc(C)ccc2oc1-c1nnc(C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)o1 ZINC000095544995 569726907 /nfs/dbraw/zinc/72/69/07/569726907.db2.gz WTUDOFBHAGSVRJ-UHFFFAOYSA-N 1 2 463.513 3.791 50 0 JHAALO Cc1cc(N2CCOCC2)nc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)[nH+]1 ZINC000095851178 569729085 /nfs/dbraw/zinc/72/90/85/569729085.db2.gz WJUQYVOEPHVBHS-UHFFFAOYSA-N 1 2 459.959 3.819 50 0 JHAALO C[NH+]1CCN(C(=O)C[C@@H](c2ccncc2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000096115299 569734256 /nfs/dbraw/zinc/73/42/56/569734256.db2.gz OMPGSDXZZQULSS-FQEVSTJZSA-N 1 2 485.540 3.562 50 0 biogenic JHAALO CC(C)[C@H](NC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc2c(c1)OCCCO2 ZINC000096905394 569743596 /nfs/dbraw/zinc/74/35/96/569743596.db2.gz GSVWSYTYQLAZGY-DEOSSOPVSA-N 1 2 492.542 3.897 50 0 JHAALO O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000098087171 569750658 /nfs/dbraw/zinc/75/06/58/569750658.db2.gz PEEGCKYOYLKCME-HJSOSKBTSA-N 1 2 488.053 3.697 50 0 JHAALO CC[C@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N([C@@H](C)c2ccccc2)C1=O ZINC000036029875 569751221 /nfs/dbraw/zinc/75/12/21/569751221.db2.gz QXLZGWNKTQIOGC-YDHSSHFGSA-N 1 2 473.614 3.914 50 0 JHAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C(C)C)cc1 ZINC000036046117 569755603 /nfs/dbraw/zinc/75/56/03/569755603.db2.gz GLVMDWKJHYKZRH-UHFFFAOYSA-N 1 2 489.620 3.782 50 0 JHAALO O=C(NC[C@H]1CCCO1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036253991 569758685 /nfs/dbraw/zinc/75/86/85/569758685.db2.gz CXOWOEQRVJASRG-NQIIRXRSSA-N 1 2 468.425 3.605 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@H]2c2ccccc2F)CC1 ZINC000036341461 569764537 /nfs/dbraw/zinc/76/45/37/569764537.db2.gz RJXFZQPHUSLDIM-QHCPKHFHSA-N 1 2 455.505 3.918 50 0 JHAALO COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn(CCCn4cc[nH+]c4)c(=N)c32)cc1OC ZINC000101143021 569784488 /nfs/dbraw/zinc/78/44/88/569784488.db2.gz YJAKPLZWVGSHMP-QFIPXVFZSA-N 1 2 459.506 3.658 50 0 JHAALO COCC(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3sc4cc(OC)ccc4n23)CC1 ZINC000037399227 569787629 /nfs/dbraw/zinc/78/76/29/569787629.db2.gz CQAKLSYHUFQVRJ-UHFFFAOYSA-N 1 2 450.564 3.515 50 0 JHAALO O=c1occ(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c([O-])c1C[N@@H+]1CCO[C@@H](c2ccccc2)C1 ZINC000101407675 569796932 /nfs/dbraw/zinc/79/69/32/569796932.db2.gz UIPFSFIFUSFCFF-RUZDIDTESA-N 1 2 496.007 3.895 50 0 JHAALO O=c1occ(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c([O-])c1C[N@H+]1CCO[C@@H](c2ccccc2)C1 ZINC000101407675 569796933 /nfs/dbraw/zinc/79/69/33/569796933.db2.gz UIPFSFIFUSFCFF-RUZDIDTESA-N 1 2 496.007 3.895 50 0 JHAALO C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(-c4cn5c([nH+]4)CCCC5)c3)cc2)C[C@H](C)O1 ZINC000040156284 569821190 /nfs/dbraw/zinc/82/11/90/569821190.db2.gz JCXKNIRYMXDZBU-OALUTQOASA-N 1 2 494.617 3.937 50 0 JHAALO COc1cc(C[N@H+](Cc2ccccc2)Cc2cc(=O)n3nc(C)sc3n2)cc(OC)c1OC ZINC000046032449 569843150 /nfs/dbraw/zinc/84/31/50/569843150.db2.gz RSVJLLOLEDQYKZ-UHFFFAOYSA-N 1 2 466.563 3.688 50 0 JHAALO COc1cc(C[N@@H+](Cc2ccccc2)Cc2cc(=O)n3nc(C)sc3n2)cc(OC)c1OC ZINC000046032449 569843151 /nfs/dbraw/zinc/84/31/51/569843151.db2.gz RSVJLLOLEDQYKZ-UHFFFAOYSA-N 1 2 466.563 3.688 50 0 JHAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)N(C[C@@H](C)CC)C1=O ZINC000104949468 569847739 /nfs/dbraw/zinc/84/77/39/569847739.db2.gz DXRKXKWJPBLNQY-SQGPQFPESA-N 1 2 456.052 3.713 50 0 JHAALO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc4cccnc43)CC2)N(C[C@@H](C)CC)C1=O ZINC000104949569 569847823 /nfs/dbraw/zinc/84/78/23/569847823.db2.gz NDAKXGZXVSXMFN-JQVVWYNYSA-N 1 2 472.655 3.608 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2ccccc2F)cn3C2CC2)CC1 ZINC000051364383 569852287 /nfs/dbraw/zinc/85/22/87/569852287.db2.gz CLSOYXSDVYKLIZ-UHFFFAOYSA-N 1 2 466.532 3.687 50 0 JHAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000229634198 570040845 /nfs/dbraw/zinc/04/08/45/570040845.db2.gz GGSTUHIKEGIRMV-SUWCGCSTSA-N 1 2 486.753 3.534 50 0 JHAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000229634198 570040847 /nfs/dbraw/zinc/04/08/47/570040847.db2.gz GGSTUHIKEGIRMV-SUWCGCSTSA-N 1 2 486.753 3.534 50 0 JHAALO O=C([O-])CC[C@H]1C[N@H+](Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299758558 570174382 /nfs/dbraw/zinc/17/43/82/570174382.db2.gz MTQQAUQIEBGJQW-WMZHIEFXSA-N 1 2 476.543 3.978 50 0 JHAALO O=C([O-])CC[C@H]1C[N@@H+](Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299758558 570174383 /nfs/dbraw/zinc/17/43/83/570174383.db2.gz MTQQAUQIEBGJQW-WMZHIEFXSA-N 1 2 476.543 3.978 50 0 JHAALO CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC[N@@H+](C)C3)cc1 ZINC000003006878 194202319 /nfs/dbraw/zinc/20/23/19/194202319.db2.gz NZFIMEOKSYLUBX-UHFFFAOYSA-N 1 2 493.651 3.586 50 0 JHAALO CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC[N@H+](C)C3)cc1 ZINC000003006878 194202322 /nfs/dbraw/zinc/20/23/22/194202322.db2.gz NZFIMEOKSYLUBX-UHFFFAOYSA-N 1 2 493.651 3.586 50 0 JHAALO Cc1c(NC(=O)c2c(NC(=O)C[NH+]3CCCC3)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C ZINC000003286974 194265245 /nfs/dbraw/zinc/26/52/45/194265245.db2.gz LMKVETMUGYSTKD-UHFFFAOYSA-N 1 2 493.633 3.711 50 0 JHAALO CCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CC[NH+](CC)CC3)cc21 ZINC000009435350 194782115 /nfs/dbraw/zinc/78/21/15/194782115.db2.gz KKSZTOIJYFWFIV-UHFFFAOYSA-N 1 2 477.989 3.789 50 0 JHAALO COc1cc2c(cc1OC)CN(C(=O)CSc1[nH+]cnc3c1cnn3-c1ccccc1)CC2 ZINC000009951169 195033775 /nfs/dbraw/zinc/03/37/75/195033775.db2.gz IZGRXXLXAHRKHI-UHFFFAOYSA-N 1 2 461.547 3.510 50 0 JHAALO COc1ccccc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1)c1[nH+]ccn1C ZINC000012601944 195047070 /nfs/dbraw/zinc/04/70/70/195047070.db2.gz HLCLUTXFNPHIOS-IECBHUPTSA-N 1 2 496.633 3.615 50 0 JHAALO CCc1ccc(Nc2nnc(SCC(=O)NC[C@@H]3C[N@H+](Cc4ccccc4)CCO3)s2)cc1 ZINC000012609268 195053587 /nfs/dbraw/zinc/05/35/87/195053587.db2.gz WTDDZNBLAVCJFN-OAQYLSRUSA-N 1 2 483.663 3.953 50 0 JHAALO CCc1ccc(Nc2nnc(SCC(=O)NC[C@@H]3C[N@@H+](Cc4ccccc4)CCO3)s2)cc1 ZINC000012609268 195053590 /nfs/dbraw/zinc/05/35/90/195053590.db2.gz WTDDZNBLAVCJFN-OAQYLSRUSA-N 1 2 483.663 3.953 50 0 JHAALO Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCCc1cn2ccccc2[nH+]1 ZINC000012668906 195081868 /nfs/dbraw/zinc/08/18/68/195081868.db2.gz OILIFKPZYSDFIE-UHFFFAOYSA-N 1 2 455.440 3.697 50 0 JHAALO CC[NH+]1CCN(C(=O)[C@H](C)SC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)CC1 ZINC000012753251 195107062 /nfs/dbraw/zinc/10/70/62/195107062.db2.gz NPOFNYNKWGNWHL-LSOGNMMWSA-N 1 2 466.582 3.855 50 0 JHAALO O=C(NC[C@H]([C@H]1CCOC1)[NH+]1CCOCC1)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 ZINC000012756205 195108669 /nfs/dbraw/zinc/10/86/69/195108669.db2.gz MLIAAGDTCCVTNA-NBGIEHNGSA-N 1 2 480.996 3.660 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@H](c1[nH+]ccn1C)c1ccccc1F ZINC000012774846 195120137 /nfs/dbraw/zinc/12/01/37/195120137.db2.gz WUGFDAIOBRKLEA-QFIPXVFZSA-N 1 2 470.570 3.562 50 0 JHAALO COc1ccc(C(=O)C2CC[NH+](CC(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2)cc1 ZINC000012782428 195125255 /nfs/dbraw/zinc/12/52/55/195125255.db2.gz FCVQUBDWLDIEFP-UHFFFAOYSA-N 1 2 475.545 3.752 50 0 JHAALO Cn1c(SCC(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000012788643 195129941 /nfs/dbraw/zinc/12/99/41/195129941.db2.gz NVUMVGZQKNIJOA-HSZRJFAPSA-N 1 2 493.677 3.889 50 0 JHAALO Cn1c(SCC(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000012788643 195129944 /nfs/dbraw/zinc/12/99/44/195129944.db2.gz NVUMVGZQKNIJOA-HSZRJFAPSA-N 1 2 493.677 3.889 50 0 JHAALO O=C(COc1ccc(Cl)cc1Br)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000012805328 195141278 /nfs/dbraw/zinc/14/12/78/195141278.db2.gz QVOOZNZDLVEZMF-SFHVURJKSA-N 1 2 453.764 3.671 50 0 JHAALO COc1cc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccc(C)cc2)cc(OC)c1Br ZINC000012905408 195179347 /nfs/dbraw/zinc/17/93/47/195179347.db2.gz ZRPHBZRTTKNZMY-SFHVURJKSA-N 1 2 463.372 3.578 50 0 JHAALO COc1c2c(cc3c1[C@@H](c1nnnn1[C@@H](C)C14CC5CC(CC(C5)C1)C4)[N@H+](C)CC3)OCO2 ZINC000020758530 195216828 /nfs/dbraw/zinc/21/68/28/195216828.db2.gz JEPDGFUKFTVEOZ-DEWXGHQOSA-N 1 2 451.571 3.765 50 0 biogenic JHAALO COc1c2c(cc3c1[C@@H](c1nnnn1[C@@H](C)C14CC5CC(CC(C5)C1)C4)[N@@H+](C)CC3)OCO2 ZINC000020758530 195216831 /nfs/dbraw/zinc/21/68/31/195216831.db2.gz JEPDGFUKFTVEOZ-DEWXGHQOSA-N 1 2 451.571 3.765 50 0 biogenic JHAALO COc1cc(OC)cc(C(=O)N(Cc2cccc(OCC[NH+]3CCOCC3)c2)Cc2ccccn2)c1 ZINC000020910993 195246025 /nfs/dbraw/zinc/24/60/25/195246025.db2.gz FNVQVVCIYWWBRK-UHFFFAOYSA-N 1 2 491.588 3.652 50 0 JHAALO CCCN1CC[NH+]([C@@H]2CCc3c(sc4ncn(CCc5cccc(OC)c5)c(=O)c43)C2)CC1 ZINC000020999099 195265252 /nfs/dbraw/zinc/26/52/52/195265252.db2.gz XTCXZSZVCAGFKD-HXUWFJFHSA-N 1 2 466.651 3.594 50 0 JHAALO COc1cc(C[N@@H+]2CCc3nc(N4CCN(c5ccc(F)cc5)CC4)ncc3C2)cc(OC)c1OC ZINC000021039836 195270774 /nfs/dbraw/zinc/27/07/74/195270774.db2.gz ISLXCGXNCMJVHM-UHFFFAOYSA-N 1 2 493.583 3.526 50 0 JHAALO COc1cc(C[N@H+]2CCc3nc(N4CCN(c5ccc(F)cc5)CC4)ncc3C2)cc(OC)c1OC ZINC000021039836 195270775 /nfs/dbraw/zinc/27/07/75/195270775.db2.gz ISLXCGXNCMJVHM-UHFFFAOYSA-N 1 2 493.583 3.526 50 0 JHAALO Cc1ccc(C2=NC3(CC[NH+](CC(=O)Nc4cccc(C(F)(F)F)c4)CC3)NC2=O)cc1C ZINC000021089571 195274398 /nfs/dbraw/zinc/27/43/98/195274398.db2.gz ZQICHVACMXIWIV-UHFFFAOYSA-N 1 2 458.484 3.672 50 0 JHAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1 ZINC000021159372 195286319 /nfs/dbraw/zinc/28/63/19/195286319.db2.gz UUWTXOMDHVWBBU-UHFFFAOYSA-N 1 2 473.621 3.738 50 0 JHAALO C[C@@H](Sc1nnc(NCc2ccccc2)s1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000021238647 195292182 /nfs/dbraw/zinc/29/21/82/195292182.db2.gz MHOFQJOSMHUKOK-GOSISDBHSA-N 1 2 453.637 3.975 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccccc3C)CC2)=NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000057478480 195343951 /nfs/dbraw/zinc/34/39/51/195343951.db2.gz CYVMTTQCXZHPPI-RUZDIDTESA-N 1 2 462.594 3.551 50 0 JHAALO CCCNC(=O)C[NH+]1CCN(c2nc(-c3cccnc3)nc3sc4c(c32)CC[C@H](C)C4)CC1 ZINC000058131613 195365156 /nfs/dbraw/zinc/36/51/56/195365156.db2.gz MBRJJVNXJRGGAZ-KRWDZBQOSA-N 1 2 464.639 3.526 50 0 JHAALO CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)CCCc2ccc(Cl)cc2)CCO3)CC1 ZINC000014989213 519585621 /nfs/dbraw/zinc/58/56/21/519585621.db2.gz SLYVYJAAVMILPO-UHFFFAOYSA-N 1 2 470.013 3.748 50 0 JHAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2CC[NH+](C/C=C\c3ccccc3)CC2)ccc1C ZINC000033578799 520784495 /nfs/dbraw/zinc/78/44/95/520784495.db2.gz FPJSLGAZLAVVSN-JGDYFIEFSA-N 1 2 498.693 3.684 50 0 JHAALO CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCC(N)=O)cc2)n2c3ccccc3[nH+]c2N1 ZINC000012416642 520809164 /nfs/dbraw/zinc/80/91/64/520809164.db2.gz TXRMSIKRADYASI-DEOSSOPVSA-N 1 2 453.502 3.828 50 0 JHAALO CCOC(=O)N1CC[NH+](Cc2ccc(OC[C@H]3CCCN(C(=O)c4csc(C)n4)C3)cc2)CC1 ZINC000014992217 520955410 /nfs/dbraw/zinc/95/54/10/520955410.db2.gz KGOMYJKDNNSGTP-NRFANRHFSA-N 1 2 486.638 3.657 50 0 JHAALO CCOC(=O)N1CC[NH+]([C@@H](c2ccc(C)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000022698267 520957117 /nfs/dbraw/zinc/95/71/17/520957117.db2.gz MNKMBKBHRDFNQJ-DEOSSOPVSA-N 1 2 465.550 3.676 50 0 JHAALO COc1c2c(cc3c1[C@@H](c1nnnn1C(c1ccccc1)c1ccccc1)[N@H+](C)CC3)OCO2 ZINC000020411756 521889463 /nfs/dbraw/zinc/88/94/63/521889463.db2.gz ZUZDQSZIJREPKL-QHCPKHFHSA-N 1 2 455.518 3.625 50 0 biogenic JHAALO COc1c2c(cc3c1[C@@H](c1nnnn1C(c1ccccc1)c1ccccc1)[N@@H+](C)CC3)OCO2 ZINC000020411756 521889471 /nfs/dbraw/zinc/88/94/71/521889471.db2.gz ZUZDQSZIJREPKL-QHCPKHFHSA-N 1 2 455.518 3.625 50 0 biogenic JHAALO COc1cc(/C=C/C[N@H+]2CC(=O)N(C3CCCCC3)C[C@H](OCc3ccncc3)C2)ccc1O ZINC000014748796 521939336 /nfs/dbraw/zinc/93/93/36/521939336.db2.gz RLLRMVPDZXCMDG-QQHIZMLBSA-N 1 2 465.594 3.871 50 0 JHAALO COc1cc(/C=C/C[N@@H+]2CC(=O)N(C3CCCCC3)C[C@H](OCc3ccncc3)C2)ccc1O ZINC000014748796 521939348 /nfs/dbraw/zinc/93/93/48/521939348.db2.gz RLLRMVPDZXCMDG-QQHIZMLBSA-N 1 2 465.594 3.871 50 0 JHAALO COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CC[N@@H+](Cc1ccccc1C(F)(F)F)CC2 ZINC000014879567 522017831 /nfs/dbraw/zinc/01/78/31/522017831.db2.gz GOYYAOHNOOCXJK-UHFFFAOYSA-N 1 2 491.535 3.926 50 0 JHAALO COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CC[N@H+](Cc1ccccc1C(F)(F)F)CC2 ZINC000014879567 522017841 /nfs/dbraw/zinc/01/78/41/522017841.db2.gz GOYYAOHNOOCXJK-UHFFFAOYSA-N 1 2 491.535 3.926 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1ccc(O)cc1)[N@@H+]([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000042383428 523040922 /nfs/dbraw/zinc/04/09/22/523040922.db2.gz GMERYILDTLUUJL-ATIYNZHBSA-N 1 2 458.514 3.689 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1ccc(O)cc1)[N@H+]([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000042383428 523040926 /nfs/dbraw/zinc/04/09/26/523040926.db2.gz GMERYILDTLUUJL-ATIYNZHBSA-N 1 2 458.514 3.689 50 0 JHAALO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](Cc1nc(C)c[nH]1)CC2 ZINC000014742955 523289659 /nfs/dbraw/zinc/28/96/59/523289659.db2.gz MSDJJICSEYSDKF-UHFFFAOYSA-N 1 2 475.593 3.707 50 0 JHAALO COc1ccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(C(=O)c5ccco5)CC4)c3c2)cc1 ZINC000065002583 524067096 /nfs/dbraw/zinc/06/70/96/524067096.db2.gz AGQBFJAXYYMCPW-UHFFFAOYSA-N 1 2 470.529 3.729 50 0 JHAALO Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)[N@@H+]2CCCN(CC(=O)NC(C)(C)C)CC2)c1 ZINC000022801805 524155670 /nfs/dbraw/zinc/15/56/70/524155670.db2.gz STPMJODYVSYLJI-VWLOTQADSA-N 1 2 450.627 3.906 50 0 JHAALO Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)[N@H+]2CCCN(CC(=O)NC(C)(C)C)CC2)c1 ZINC000022801805 524155676 /nfs/dbraw/zinc/15/56/76/524155676.db2.gz STPMJODYVSYLJI-VWLOTQADSA-N 1 2 450.627 3.906 50 0 JHAALO COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(F)cc2)CC3)cc1 ZINC000020467782 524507141 /nfs/dbraw/zinc/50/71/41/524507141.db2.gz TVMQIVMHJBWFMR-UHFFFAOYSA-N 1 2 454.527 3.619 50 0 JHAALO COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(F)cc2)CC3)cc1 ZINC000020467782 524507147 /nfs/dbraw/zinc/50/71/47/524507147.db2.gz TVMQIVMHJBWFMR-UHFFFAOYSA-N 1 2 454.527 3.619 50 0 JHAALO Cc1cccc(Sc2nccnc2N2CCC[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1 ZINC000033288742 524811452 /nfs/dbraw/zinc/81/14/52/524811452.db2.gz WMYVCKZGZFEJFN-OAQYLSRUSA-N 1 2 474.634 3.896 50 0 JHAALO COc1ccc(OC)c(CNC(=O)C2CC[NH+](Cc3noc(-c4cccc(C)c4)n3)CC2)c1 ZINC000033327696 524829852 /nfs/dbraw/zinc/82/98/52/524829852.db2.gz PVIINVFNPBONHM-UHFFFAOYSA-N 1 2 450.539 3.591 50 0 JHAALO Cc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc4c(c2)OCO4)CC3)cc1C ZINC000021810248 525079036 /nfs/dbraw/zinc/07/90/36/525079036.db2.gz KGNHOZOYPZVRKO-UHFFFAOYSA-N 1 2 478.574 3.817 50 0 JHAALO Cc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc4c(c2)OCO4)CC3)cc1C ZINC000021810248 525079044 /nfs/dbraw/zinc/07/90/44/525079044.db2.gz KGNHOZOYPZVRKO-UHFFFAOYSA-N 1 2 478.574 3.817 50 0 JHAALO COc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1 ZINC000048361945 525179735 /nfs/dbraw/zinc/17/97/35/525179735.db2.gz YTDFNZWZPJORMT-KAYWLYCHSA-N 1 2 487.600 3.746 50 0 JHAALO Cc1cc(O)c([C@H](c2cccnc2)[NH+]2CCN(c3ccccc3F)CC2)c(=O)n1Cc1ccco1 ZINC000022698326 525325911 /nfs/dbraw/zinc/32/59/11/525325911.db2.gz RNDNRXMZKAKOFQ-SANMLTNESA-N 1 2 474.536 3.949 50 0 JHAALO Cc1cc(O)c([C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3F)CC2)c(=O)n1Cc1ccco1 ZINC000022698328 525326480 /nfs/dbraw/zinc/32/64/80/525326480.db2.gz RNDNRXMZKAKOFQ-AREMUKBSSA-N 1 2 474.536 3.949 50 0 JHAALO Cc1ccc(OCc2c(C(=O)N(C)Cc3ccsc3)c(=O)cc(C)n2CC[NH+]2CCOCC2)cc1 ZINC000014965341 525443031 /nfs/dbraw/zinc/44/30/31/525443031.db2.gz DHZCJVMWUIZDGI-UHFFFAOYSA-N 1 2 495.645 3.710 50 0 JHAALO Cc1ccc(OCc2c(C(=O)N3CCCCCCC3)c(=O)cc(C)n2CC[NH+]2CCOCC2)cc1 ZINC000014990348 525443414 /nfs/dbraw/zinc/44/34/14/525443414.db2.gz QFYGHHAIUQLQHC-UHFFFAOYSA-N 1 2 481.637 3.783 50 0 JHAALO Cc1cccn2cc(CN3CCN(C(=O)C4(c5ccc(Cl)cc5)CCC4)CCC3=O)[nH+]c12 ZINC000012217304 525470077 /nfs/dbraw/zinc/47/00/77/525470077.db2.gz FSFQGVOWGFZFGH-UHFFFAOYSA-N 1 2 450.970 3.979 50 0 JHAALO Cc1c(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)sc2nc3n(c(=O)c12)CCC3 ZINC000016263080 525646014 /nfs/dbraw/zinc/64/60/14/525646014.db2.gz LKPMEQIGEZXKRL-KRWDZBQOSA-N 1 2 453.955 3.619 50 0 JHAALO COc1cccc(Oc2c(CN(C[C@@H](O)C[NH+]3CCOCC3)C3CC3)c(C)nn2-c2ccccc2)c1 ZINC000036303893 526241896 /nfs/dbraw/zinc/24/18/96/526241896.db2.gz GJGOMUICWYLPQQ-DEOSSOPVSA-N 1 2 492.620 3.639 50 0 JHAALO O=C1C[C@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000009906823 527028565 /nfs/dbraw/zinc/02/85/65/527028565.db2.gz RXLCRNOMGALXHA-IBGZPJMESA-N 1 2 451.876 3.809 50 0 JHAALO O=S(=O)(c1ccc(Br)s1)N1CC[NH+](Cc2ccc(O)c3ccccc23)CC1 ZINC000016046707 527270173 /nfs/dbraw/zinc/27/01/73/527270173.db2.gz UVJOJCDDGYCARE-UHFFFAOYSA-N 1 2 467.410 3.876 50 0 JHAALO COc1ccccc1N(C[C@H](O)Cn1c(C)[nH+]c2ccccc21)S(=O)(=O)c1ccccc1 ZINC000000895700 553832150 /nfs/dbraw/zinc/83/21/50/553832150.db2.gz KZVDFWRQJKWYMU-LJQANCHMSA-N 1 2 451.548 3.610 50 0 JHAALO COc1ccc(S(=O)(=O)n2ccc(-c3ccc(OCCN(C)c4cccc[nH+]4)cc3)n2)cc1 ZINC000006182803 554515997 /nfs/dbraw/zinc/51/59/97/554515997.db2.gz ONGSIKNXNHVPJC-UHFFFAOYSA-N 1 2 464.547 3.706 50 0 JHAALO O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCn1cc[nH+]c1)c1ccccc1 ZINC000006446612 554540991 /nfs/dbraw/zinc/54/09/91/554540991.db2.gz CTXLGUVDOXLXRA-AREMUKBSSA-N 1 2 495.583 3.683 50 0 biogenic JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2nc4ccccc4[nH]2)cn3C2CC2)CC1 ZINC000008991464 554852632 /nfs/dbraw/zinc/85/26/32/554852632.db2.gz ZIBTUXAHONVVEJ-UHFFFAOYSA-N 1 2 474.540 3.746 50 0 JHAALO O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N[C@@H](Cc1[nH]cc[nH+]1)c1ccccc1 ZINC000009112701 554900236 /nfs/dbraw/zinc/90/02/36/554900236.db2.gz ZHROZVWEBWBPGA-DEOSSOPVSA-N 1 2 474.586 3.701 50 0 JHAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000009200291 554971714 /nfs/dbraw/zinc/97/17/14/554971714.db2.gz NMSCBUQDSZHBAW-OAQYLSRUSA-N 1 2 484.622 3.982 50 0 JHAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000009200291 554971715 /nfs/dbraw/zinc/97/17/15/554971715.db2.gz NMSCBUQDSZHBAW-OAQYLSRUSA-N 1 2 484.622 3.982 50 0 JHAALO CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C[N@H+](C)Cc2cnn(-c3ccccc3)c2)c1 ZINC000009218064 554986873 /nfs/dbraw/zinc/98/68/73/554986873.db2.gz ICHDOGPRSCIBFB-UHFFFAOYSA-N 1 2 489.601 3.768 50 0 JHAALO CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C[N@@H+](C)Cc2cnn(-c3ccccc3)c2)c1 ZINC000009218064 554986875 /nfs/dbraw/zinc/98/68/75/554986875.db2.gz ICHDOGPRSCIBFB-UHFFFAOYSA-N 1 2 489.601 3.768 50 0 JHAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000009219709 554988546 /nfs/dbraw/zinc/98/85/46/554988546.db2.gz LQMCWAXEFSMCAK-HXUWFJFHSA-N 1 2 470.595 3.592 50 0 JHAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000009219709 554988548 /nfs/dbraw/zinc/98/85/48/554988548.db2.gz LQMCWAXEFSMCAK-HXUWFJFHSA-N 1 2 470.595 3.592 50 0 JHAALO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(F)cc2)cc1 ZINC000009219896 554988744 /nfs/dbraw/zinc/98/87/44/554988744.db2.gz GDXXDFYPOIOBRL-HSZRJFAPSA-N 1 2 478.549 3.904 50 0 JHAALO CC[C@H](c1nnc(SCC(=O)Nc2ccc(C(=O)N(C)C)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000009375810 555136438 /nfs/dbraw/zinc/13/64/38/555136438.db2.gz DSXZMQGNVCMOPM-OAQYLSRUSA-N 1 2 480.638 3.772 50 0 JHAALO C[C@H](c1nnc(S[C@H](C(=O)NC(N)=O)c2ccccc2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009396528 555158805 /nfs/dbraw/zinc/15/88/05/555158805.db2.gz JTQWCFAOQKYCAQ-UZLBHIALSA-N 1 2 482.585 3.982 50 0 JHAALO CCCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CC[NH+](CC)CC3)cc21 ZINC000009435577 555206962 /nfs/dbraw/zinc/20/69/62/555206962.db2.gz MDSUEOBWIPQWGO-UHFFFAOYSA-N 1 2 471.598 3.834 50 0 JHAALO COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2c3ccccc3[nH+]c2NCCO)cc1 ZINC000009492508 555272592 /nfs/dbraw/zinc/27/25/92/555272592.db2.gz REMBAFOSYVQJGI-VWLOTQADSA-N 1 2 469.545 3.827 50 0 JHAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1sccc1-c1ccccc1 ZINC000013165134 555367957 /nfs/dbraw/zinc/36/79/57/555367957.db2.gz PRUIKAPKTFTSNX-UHFFFAOYSA-N 1 2 485.631 3.668 50 0 JHAALO CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)cc1 ZINC000009575366 555371523 /nfs/dbraw/zinc/37/15/23/555371523.db2.gz YTHMJMQVMKWPHI-OAQYLSRUSA-N 1 2 486.663 3.780 50 0 JHAALO CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)cc1 ZINC000009575366 555371526 /nfs/dbraw/zinc/37/15/26/555371526.db2.gz YTHMJMQVMKWPHI-OAQYLSRUSA-N 1 2 486.663 3.780 50 0 JHAALO CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@@H+]1CCC[C@H]1c1cccn1C ZINC000009579853 555384289 /nfs/dbraw/zinc/38/42/89/555384289.db2.gz VZALJGBZAGTYRJ-QHCPKHFHSA-N 1 2 488.654 3.763 50 0 JHAALO CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@H+]1CCC[C@H]1c1cccn1C ZINC000009579853 555384294 /nfs/dbraw/zinc/38/42/94/555384294.db2.gz VZALJGBZAGTYRJ-QHCPKHFHSA-N 1 2 488.654 3.763 50 0 JHAALO COc1ccc(C)c2sc(N(CC[NH+](C)C)C(=O)CCS(=O)(=O)c3ccc(C)cc3)nc21 ZINC000009707990 555432199 /nfs/dbraw/zinc/43/21/99/555432199.db2.gz VVJQNDCVUIKJPZ-UHFFFAOYSA-N 1 2 475.636 3.680 50 0 JHAALO Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(F)cc1)N(CCC[NH+]1CCOCC1)C3=O ZINC000019861557 555520156 /nfs/dbraw/zinc/52/01/56/555520156.db2.gz BLFKFRVVBXXCJU-HSZRJFAPSA-N 1 2 450.510 3.816 50 0 JHAALO Cc1ccc([C@@H]2CC(=O)c3cnc(N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)nc3C2)cc1 ZINC000019899852 555535116 /nfs/dbraw/zinc/53/51/16/555535116.db2.gz VXYVVYPSCOGVLI-NRFANRHFSA-N 1 2 456.546 3.749 50 0 JHAALO Cc1ccc(-c2csc(NC(=O)CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)cc1 ZINC000019920832 555539430 /nfs/dbraw/zinc/53/94/30/555539430.db2.gz YHZYESKAEPOAAU-UHFFFAOYSA-N 1 2 450.564 3.604 50 0 JHAALO COc1ccc(C(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c(OC)c1 ZINC000009835035 555539523 /nfs/dbraw/zinc/53/95/23/555539523.db2.gz HUVIXJXHZYBACZ-UHFFFAOYSA-N 1 2 484.560 3.929 50 0 JHAALO COc1c(F)c(F)cc2c(=O)c(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cn(C3CC3)c21 ZINC000013630070 555541563 /nfs/dbraw/zinc/54/15/63/555541563.db2.gz UDMQWKZPNXRNMH-UHFFFAOYSA-N 1 2 453.489 3.581 50 0 JHAALO Cc1nn(Cc2cccc(C3N=NC(=S)N3CCC[NH+]3CCOCC3)c2)c(C)c1Br ZINC000020028622 555604174 /nfs/dbraw/zinc/60/41/74/555604174.db2.gz AQDNHQDSUFIBJQ-UHFFFAOYSA-N 1 2 491.459 3.580 50 0 JHAALO Cc1ccc(S(=O)(=O)CCCC(=O)N(CC[NH+](C)C)c2nc3ccc(F)cc3s2)cc1 ZINC000010218216 555650499 /nfs/dbraw/zinc/65/04/99/555650499.db2.gz XWWVLHWYXFIZLS-UHFFFAOYSA-N 1 2 463.600 3.893 50 0 JHAALO CCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000020168010 555678366 /nfs/dbraw/zinc/67/83/66/555678366.db2.gz XPZIHNJWPXICJX-UHFFFAOYSA-N 1 2 465.575 3.973 50 0 JHAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4c(C)cc(C)cc4C)CC3)c2c1 ZINC000020177490 555683127 /nfs/dbraw/zinc/68/31/27/555683127.db2.gz PQGNEHBCBPVMNZ-UHFFFAOYSA-N 1 2 463.578 3.873 50 0 JHAALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[N@@H+](C)Cc1ccc(C(=O)Nc2ccccc2)cc1 ZINC000014092868 555685289 /nfs/dbraw/zinc/68/52/89/555685289.db2.gz KHNOPACDRRLGHP-HSZRJFAPSA-N 1 2 466.607 3.744 50 0 JHAALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[N@H+](C)Cc1ccc(C(=O)Nc2ccccc2)cc1 ZINC000014092868 555685291 /nfs/dbraw/zinc/68/52/91/555685291.db2.gz KHNOPACDRRLGHP-HSZRJFAPSA-N 1 2 466.607 3.744 50 0 JHAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4cc(Cl)ccc4OC)CC3)c2c1 ZINC000020213125 555707212 /nfs/dbraw/zinc/70/72/12/555707212.db2.gz HUMDKYIDVTUZSA-UHFFFAOYSA-N 1 2 469.969 3.774 50 0 JHAALO C[N@@H+](Cc1ccc2c(c1)OCCO2)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000014241717 555743113 /nfs/dbraw/zinc/74/31/13/555743113.db2.gz XTXQRTHQIIZFNY-HHHXNRCGSA-N 1 2 457.530 3.537 50 0 JHAALO C[N@H+](Cc1ccc2c(c1)OCCO2)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000014241717 555743115 /nfs/dbraw/zinc/74/31/15/555743115.db2.gz XTXQRTHQIIZFNY-HHHXNRCGSA-N 1 2 457.530 3.537 50 0 JHAALO C[N@@H+](Cc1ccc2c(c1)OCCO2)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000014241716 555743161 /nfs/dbraw/zinc/74/31/61/555743161.db2.gz XTXQRTHQIIZFNY-MHZLTWQESA-N 1 2 457.530 3.537 50 0 JHAALO C[N@H+](Cc1ccc2c(c1)OCCO2)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000014241716 555743165 /nfs/dbraw/zinc/74/31/65/555743165.db2.gz XTXQRTHQIIZFNY-MHZLTWQESA-N 1 2 457.530 3.537 50 0 JHAALO C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000011718637 555805668 /nfs/dbraw/zinc/80/56/68/555805668.db2.gz NXBZBLUFHZLWIU-ZDUSSCGKSA-N 1 2 461.531 3.537 50 0 JHAALO Cn1cc[nH+]c1[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O ZINC000011789678 555824518 /nfs/dbraw/zinc/82/45/18/555824518.db2.gz TUFOZQUJSMYAJZ-LVXARBLLSA-N 1 2 476.602 3.822 50 0 JHAALO O=C(NCCC[NH+]1CCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1 ZINC000020644060 555846089 /nfs/dbraw/zinc/84/60/89/555846089.db2.gz QXVPBHZEHQOJTJ-UHFFFAOYSA-N 1 2 456.999 3.603 50 0 JHAALO COc1ccc(C[N@H+](C)CC(=O)Nc2nc(-c3ccc(OC)cc3OC)cs2)c(OC)c1 ZINC000022240870 555895360 /nfs/dbraw/zinc/89/53/60/555895360.db2.gz DIOFHTGMFWONHI-UHFFFAOYSA-N 1 2 457.552 3.915 50 0 JHAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2nc(-c3ccc(OC)cc3OC)cs2)c(OC)c1 ZINC000022240870 555895365 /nfs/dbraw/zinc/89/53/65/555895365.db2.gz DIOFHTGMFWONHI-UHFFFAOYSA-N 1 2 457.552 3.915 50 0 JHAALO CC(C)C[C@@H](C(=O)Nc1nc(C[NH+]2CCC(C)CC2)cs1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000022291631 555918249 /nfs/dbraw/zinc/91/82/49/555918249.db2.gz OELDJCGYYNBXMI-ZCNNSNEGSA-N 1 2 458.628 3.679 50 0 JHAALO O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1)NC1CCCCC1 ZINC000022851326 555957154 /nfs/dbraw/zinc/95/71/54/555957154.db2.gz USVNFHSOFJWYPP-QHCPKHFHSA-N 1 2 450.583 3.911 50 0 JHAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(OC)cc1)N1CC[NH+](Cc3ccccc3)CC1)S2 ZINC000022854731 555961172 /nfs/dbraw/zinc/96/11/72/555961172.db2.gz HZWWMMFBZHCPGQ-QFIPXVFZSA-N 1 2 463.607 3.975 50 0 JHAALO O=C(NC(=O)c1cccs1)OCC[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000012374949 555961928 /nfs/dbraw/zinc/96/19/28/555961928.db2.gz XBXSQFLKVAQYQB-UHFFFAOYSA-N 1 2 462.881 3.504 50 0 JHAALO Cn1c(=S)n(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc1-c1ccc(Cl)cc1 ZINC000022918097 555971943 /nfs/dbraw/zinc/97/19/43/555971943.db2.gz QXXKSKATLAKHAY-UHFFFAOYSA-N 1 2 457.987 3.775 50 0 JHAALO Cc1noc(-c2ccc(C)c(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)c2)c1C ZINC000015730879 555973057 /nfs/dbraw/zinc/97/30/57/555973057.db2.gz MCMUKOWFYXLWJL-UHFFFAOYSA-N 1 2 472.586 3.506 50 0 JHAALO CC[C@@H](C)Cc1c(C)sc2nc(CN3CC[NH+](Cc4cn5ccccc5n4)CC3)[nH]c(=O)c12 ZINC000022921927 555975813 /nfs/dbraw/zinc/97/58/13/555975813.db2.gz KVQPXBVSRURMCN-QGZVFWFLSA-N 1 2 464.639 3.847 50 0 JHAALO O=C(c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000015739846 555983758 /nfs/dbraw/zinc/98/37/58/555983758.db2.gz QBPDYHUDQHUKCV-UHFFFAOYSA-N 1 2 490.507 3.864 50 0 JHAALO COc1ccc([C@H](CNC(=O)CN2CC[NH+](Cc3ccco3)CC2)c2c[nH]c3ccccc32)cc1 ZINC000022931269 555984499 /nfs/dbraw/zinc/98/44/99/555984499.db2.gz FZCFCRNOOIQPDJ-VWLOTQADSA-N 1 2 472.589 3.835 50 0 JHAALO O=C(CCNC(=O)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000015767572 555986197 /nfs/dbraw/zinc/98/61/97/555986197.db2.gz RVZHGZRQTBERSO-UHFFFAOYSA-N 1 2 453.892 3.823 50 0 JHAALO COc1ccc([C@@H](NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2[nH+]ccn2C)cc1 ZINC000012547676 556024818 /nfs/dbraw/zinc/02/48/18/556024818.db2.gz FXMHPVVGWVTYBE-OAQYLSRUSA-N 1 2 473.499 3.965 50 0 JHAALO C[C@H](NC(=O)C(=O)NCc1ccccc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000023181289 556027650 /nfs/dbraw/zinc/02/76/50/556027650.db2.gz DOGQODOQZZWGFG-CYFREDJKSA-N 1 2 480.609 3.572 50 0 JHAALO COc1ccc(OC)c(Nc2nc(CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cs2)c1 ZINC000023236327 556033003 /nfs/dbraw/zinc/03/30/03/556033003.db2.gz QHIXSUAWLFHIIV-UHFFFAOYSA-N 1 2 496.589 3.520 50 0 JHAALO C[C@H](c1nnc(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012555985 556041932 /nfs/dbraw/zinc/04/19/32/556041932.db2.gz KJZBHXVRQVSPNB-OAHLLOKOSA-N 1 2 470.574 3.568 50 0 JHAALO CC(=O)N[C@@H](CC(C)C)C(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4ccccc4)n3)c2)CC1 ZINC000023335291 556044624 /nfs/dbraw/zinc/04/46/24/556044624.db2.gz MVBXLLYETZUGQE-DEOSSOPVSA-N 1 2 475.593 3.599 50 0 JHAALO COc1ccc(CC(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000015882011 556054546 /nfs/dbraw/zinc/05/45/46/556054546.db2.gz AONLHLAXSUWYEZ-RUZDIDTESA-N 1 2 473.573 3.646 50 0 JHAALO O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1)c1cccc(F)c1 ZINC000015882022 556054834 /nfs/dbraw/zinc/05/48/34/556054834.db2.gz CQLLJENOQGKDKA-HSZRJFAPSA-N 1 2 465.500 3.987 50 0 JHAALO C[N@H+](CC(=O)Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl)Cc1ccccc1N1CCCCC1 ZINC000012561649 556055229 /nfs/dbraw/zinc/05/52/29/556055229.db2.gz XYWWOJKLDRPWEY-UHFFFAOYSA-N 1 2 485.437 3.702 50 0 JHAALO C[N@@H+](CC(=O)Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl)Cc1ccccc1N1CCCCC1 ZINC000012561649 556055232 /nfs/dbraw/zinc/05/52/32/556055232.db2.gz XYWWOJKLDRPWEY-UHFFFAOYSA-N 1 2 485.437 3.702 50 0 JHAALO O=C(c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000023440916 556060050 /nfs/dbraw/zinc/06/00/50/556060050.db2.gz QKYHXVIHMQNKIH-UHFFFAOYSA-N 1 2 457.505 3.580 50 0 JHAALO Cc1noc(C)c1COc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)cc1 ZINC000023786922 556088262 /nfs/dbraw/zinc/08/82/62/556088262.db2.gz KLLBYTHNVQCODN-UHFFFAOYSA-N 1 2 463.534 3.600 50 0 JHAALO O=C(CSc1nnc(Nc2ccc(F)cc2)s1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000023805975 556088915 /nfs/dbraw/zinc/08/89/15/556088915.db2.gz FLERCDOPQCWUEQ-UHFFFAOYSA-N 1 2 459.572 3.984 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(NC(=O)c4cccs4)cc3)CC2)cc1 ZINC000023883323 556098904 /nfs/dbraw/zinc/09/89/04/556098904.db2.gz KAQLFVPSQAXSLM-UHFFFAOYSA-N 1 2 465.575 3.846 50 0 JHAALO COc1cccc(-n2nc(C)c(CCC(=O)NCc3ccccc3C[NH+]3CCOCC3)c2C)c1 ZINC000023908276 556100010 /nfs/dbraw/zinc/10/00/10/556100010.db2.gz ZDFBKMMCANHHDY-UHFFFAOYSA-N 1 2 462.594 3.579 50 0 JHAALO CCCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CC[NH+](CC)CC2)ccc1Cl ZINC000015998334 556103642 /nfs/dbraw/zinc/10/36/42/556103642.db2.gz YBWULHRFXBKTEC-UHFFFAOYSA-N 1 2 466.003 3.707 50 0 JHAALO O=C(Cn1c(=O)cnc2ccccc21)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023956210 556104932 /nfs/dbraw/zinc/10/49/32/556104932.db2.gz BARWCNVULMSRFX-UHFFFAOYSA-N 1 2 474.511 3.609 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CC[NH+](Cc4ccsc4)CC3)cc2)cc1 ZINC000024096815 556121277 /nfs/dbraw/zinc/12/12/77/556121277.db2.gz JOIQUUSCHHHKKB-UHFFFAOYSA-N 1 2 469.632 3.840 50 0 JHAALO CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000024147909 556124488 /nfs/dbraw/zinc/12/44/88/556124488.db2.gz XEQKUVJJGWHGED-RUZDIDTESA-N 1 2 492.572 3.858 50 0 JHAALO CN(CC(=O)Nc1ccccc1Cl)C(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000024167067 556124818 /nfs/dbraw/zinc/12/48/18/556124818.db2.gz KMCMTDPAJIAMQQ-UHFFFAOYSA-N 1 2 468.907 3.578 50 0 JHAALO COc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000024192926 556125769 /nfs/dbraw/zinc/12/57/69/556125769.db2.gz INFOIKQJZUFEFM-RUZDIDTESA-N 1 2 492.572 3.695 50 0 JHAALO Cc1cc(S(N)(=O)=O)cc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)c1C ZINC000012914489 556133639 /nfs/dbraw/zinc/13/36/39/556133639.db2.gz ZMMRWEFGASIRCL-NRFANRHFSA-N 1 2 461.634 3.660 50 0 JHAALO Cc1cc(S(N)(=O)=O)cc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccs2)c1C ZINC000012914489 556133643 /nfs/dbraw/zinc/13/36/43/556133643.db2.gz ZMMRWEFGASIRCL-NRFANRHFSA-N 1 2 461.634 3.660 50 0 JHAALO CCn1c(SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)nnc1-c1cccc(C)c1 ZINC000024602043 556138359 /nfs/dbraw/zinc/13/83/59/556138359.db2.gz MDGYVSFQYNNXAC-UHFFFAOYSA-N 1 2 465.623 3.514 50 0 JHAALO CC(C)c1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(C(C)C)C1=O ZINC000016570860 556143111 /nfs/dbraw/zinc/14/31/11/556143111.db2.gz ZVWWIMPWMCMFIF-UHFFFAOYSA-O 1 2 451.934 3.788 50 0 JHAALO O=C(CCc1ncc(-c2ccc(F)cc2F)o1)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000012950309 556159867 /nfs/dbraw/zinc/15/98/67/556159867.db2.gz AHFHIFNDFZYZNN-UHFFFAOYSA-N 1 2 468.504 3.772 50 0 JHAALO c1cn(-c2ccc(CNc3nc(CN4CCOCC4)nc4sc5c(c43)CCCC5)cn2)c[nH+]1 ZINC000024977570 556167162 /nfs/dbraw/zinc/16/71/62/556167162.db2.gz JWVSTRCZPJITDB-UHFFFAOYSA-N 1 2 461.595 3.595 50 0 JHAALO O=C(Cn1c(C[NH+]2CCCCC2)nc2scc(-c3cccs3)c2c1=O)NC(=O)NC1CCCC1 ZINC000025053888 556175534 /nfs/dbraw/zinc/17/55/34/556175534.db2.gz CKUNOISLXQPZKG-UHFFFAOYSA-N 1 2 499.662 3.941 50 0 JHAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(I)cc1 ZINC000012995050 556187187 /nfs/dbraw/zinc/18/71/87/556187187.db2.gz PCEQFWJKEZJSQN-INIZCTEOSA-N 1 2 456.349 3.972 50 0 JHAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(I)cc1 ZINC000012995050 556187191 /nfs/dbraw/zinc/18/71/91/556187191.db2.gz PCEQFWJKEZJSQN-INIZCTEOSA-N 1 2 456.349 3.972 50 0 JHAALO COc1cn(CC(=O)Nc2c(C)cc(C)cc2C)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000016994135 556198319 /nfs/dbraw/zinc/19/83/19/556198319.db2.gz DGIOUOPUCJQDEN-UHFFFAOYSA-N 1 2 474.605 3.743 50 0 JHAALO CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccccc4N4CCN(c5cccc[nH+]5)C[C@@H]43)C2=O)cc1 ZINC000025184947 556204053 /nfs/dbraw/zinc/20/40/53/556204053.db2.gz WJJVOBVNXCFQJH-IRPSRAIASA-N 1 2 495.583 3.919 50 0 JHAALO COc1ccccc1C[N@H+](C)[C@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000013022237 556212094 /nfs/dbraw/zinc/21/20/94/556212094.db2.gz FOVBIYMQPQAXRP-QGZVFWFLSA-N 1 2 480.030 3.982 50 0 JHAALO COc1ccccc1C[N@@H+](C)[C@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000013022237 556212098 /nfs/dbraw/zinc/21/20/98/556212098.db2.gz FOVBIYMQPQAXRP-QGZVFWFLSA-N 1 2 480.030 3.982 50 0 JHAALO O=C(Nc1cccc(C(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)c1)[C@H]1CCCO1 ZINC000025507178 556218778 /nfs/dbraw/zinc/21/87/78/556218778.db2.gz WYUXXQOMIICUEG-OAQYLSRUSA-N 1 2 461.484 3.781 50 0 JHAALO CCCC[NH2+][C@@H](NC(=O)c1ccccc1)C(Br)(Br)Br ZINC000025575914 556222845 /nfs/dbraw/zinc/22/28/45/556222845.db2.gz ASELEWSVTFSRPA-LBPRGKRZSA-N 1 2 457.004 3.971 50 0 JHAALO O=C(CCC1CCCCC1)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccc(F)cc2)CC1 ZINC000017156151 556228924 /nfs/dbraw/zinc/22/89/24/556228924.db2.gz ZEFJXPXQDVODCG-UHFFFAOYSA-N 1 2 479.604 3.769 50 0 JHAALO C[N@H+](CCOc1ccc(Br)cc1)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O ZINC000025748346 556232248 /nfs/dbraw/zinc/23/22/48/556232248.db2.gz DDLRFGLDWJFBCJ-FQEVSTJZSA-N 1 2 466.763 3.838 50 0 JHAALO C[N@@H+](CCOc1ccc(Br)cc1)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O ZINC000025748346 556232249 /nfs/dbraw/zinc/23/22/49/556232249.db2.gz DDLRFGLDWJFBCJ-FQEVSTJZSA-N 1 2 466.763 3.838 50 0 JHAALO O=S(=O)(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)c1ccc(Br)cc1 ZINC000017190430 556236632 /nfs/dbraw/zinc/23/66/32/556236632.db2.gz CAXQOLVADYXGQD-NRFANRHFSA-N 1 2 490.423 3.884 50 0 JHAALO O=C(Nc1ccccc1)N1CCC(C(=O)N2CC[NH+](CCOc3ccccc3Cl)CC2)CC1 ZINC000026081459 556240562 /nfs/dbraw/zinc/24/05/62/556240562.db2.gz GMVVJBQANDIAKM-UHFFFAOYSA-N 1 2 471.001 3.807 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3csc(-c4ccc(OC)c(OC)c4)n3)CC2)cc1 ZINC000018121392 556290828 /nfs/dbraw/zinc/29/08/28/556290828.db2.gz OMTOQBNQOYGARM-UHFFFAOYSA-N 1 2 483.590 3.673 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1F ZINC000018236658 556313885 /nfs/dbraw/zinc/31/38/85/556313885.db2.gz RFNOFGVMHHYRBY-NRFANRHFSA-N 1 2 490.988 3.907 50 0 JHAALO Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3C[NH+]3CCOCC3)c2)c1 ZINC000013121244 556336857 /nfs/dbraw/zinc/33/68/57/556336857.db2.gz BYPYYQSVDDEYIE-UHFFFAOYSA-N 1 2 479.602 3.558 50 0 JHAALO C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1 ZINC000029453266 556351883 /nfs/dbraw/zinc/35/18/83/556351883.db2.gz HUQJXTVJBUDSPV-INIZCTEOSA-N 1 2 484.482 3.642 50 0 JHAALO Cc1nn(C)cc1CNC(=O)COc1ccc(-c2cc(C)nc3ccccc32)cc1C[NH+]1CCOCC1 ZINC000019810553 556381334 /nfs/dbraw/zinc/38/13/34/556381334.db2.gz KFHKGQKMFWYLSO-UHFFFAOYSA-N 1 2 499.615 3.780 50 0 JHAALO O=C(Cn1cnc2ccccc2c1=O)N1CC[NH+](Cc2ccc(-c3ccccc3F)s2)CC1 ZINC000031164728 556393264 /nfs/dbraw/zinc/39/32/64/556393264.db2.gz WSHBJORVTCLSIX-UHFFFAOYSA-N 1 2 462.550 3.609 50 0 JHAALO CCOc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000032622246 556452101 /nfs/dbraw/zinc/45/21/01/556452101.db2.gz OTFBFBMPLFBEAA-HSZRJFAPSA-N 1 2 498.963 3.818 50 0 JHAALO C[C@H](Sc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)C(=O)NC(=O)NC1CCCCC1 ZINC000032708120 556472931 /nfs/dbraw/zinc/47/29/31/556472931.db2.gz CLILEYKUAHGZNW-IBGZPJMESA-N 1 2 484.670 3.951 50 0 JHAALO COc1cc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc(OC)c1OC ZINC000056945169 569592627 /nfs/dbraw/zinc/59/26/27/569592627.db2.gz DGVMLKRZNVMMRE-NRFANRHFSA-N 1 2 465.550 3.599 50 0 JHAALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[NH+]1CCN(c2cccc(C)c2C)CC1 ZINC000057050761 569594038 /nfs/dbraw/zinc/59/40/38/569594038.db2.gz BLWISHUVLROYAD-UHFFFAOYSA-N 1 2 454.958 3.985 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2OC)CC1 ZINC000057054082 569594060 /nfs/dbraw/zinc/59/40/60/569594060.db2.gz MHHNHKYSYWAIOD-QGZVFWFLSA-N 1 2 480.565 3.511 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2F)CC1 ZINC000057058807 569594282 /nfs/dbraw/zinc/59/42/82/569594282.db2.gz OHKIBHQOEPEBQT-HNNXBMFYSA-N 1 2 456.493 3.772 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057058686 569594286 /nfs/dbraw/zinc/59/42/86/569594286.db2.gz CFXAIRTYBMCRCP-OAHLLOKOSA-N 1 2 456.493 3.772 50 0 JHAALO Cn1cc(OCc2cccc(Cl)c2)c(=O)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000061717638 569608973 /nfs/dbraw/zinc/60/89/73/569608973.db2.gz BCFRLHYZKRABKT-UHFFFAOYSA-N 1 2 451.954 3.576 50 0 JHAALO O=C(CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)N1CCN(c2cccc[nH+]2)CC1 ZINC000032995205 569610101 /nfs/dbraw/zinc/61/01/01/569610101.db2.gz WLEOUJPDLAPAJA-UHFFFAOYSA-N 1 2 470.986 3.510 50 0 JHAALO Cc1sc2nc(CSc3ccccc3)nc(N3CC[NH+](CC(=O)N4CCOCC4)CC3)c2c1C ZINC000062728453 569614636 /nfs/dbraw/zinc/61/46/36/569614636.db2.gz HRZZKRIMVNCSIT-UHFFFAOYSA-N 1 2 497.690 3.581 50 0 JHAALO CCOC(=O)c1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2)CC3)c1 ZINC000033331765 569624373 /nfs/dbraw/zinc/62/43/73/569624373.db2.gz IYVQZFUHARPAEH-UHFFFAOYSA-N 1 2 478.574 3.648 50 0 JHAALO CCOC(=O)c1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2)CC3)c1 ZINC000033331765 569624374 /nfs/dbraw/zinc/62/43/74/569624374.db2.gz IYVQZFUHARPAEH-UHFFFAOYSA-N 1 2 478.574 3.648 50 0 JHAALO CCc1ccc(S(=O)(=O)N2CCN(c3cc(C)[nH+]c(Nc4ccc(C)cc4)n3)CC2)cc1 ZINC000064800576 569631210 /nfs/dbraw/zinc/63/12/10/569631210.db2.gz JGQWBIKPXQLVMT-UHFFFAOYSA-N 1 2 451.596 3.910 50 0 JHAALO Cc1ccc(Nc2nc(N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)cc(C)[nH+]2)cc1 ZINC000064800547 569631253 /nfs/dbraw/zinc/63/12/53/569631253.db2.gz IJZSMJPPMVYYIB-UHFFFAOYSA-N 1 2 451.596 3.965 50 0 JHAALO COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)NCCCn1cc[nH+]c1 ZINC000033919908 569637637 /nfs/dbraw/zinc/63/76/37/569637637.db2.gz RPMCZFSKWTVRNF-HKWRFOASSA-N 1 2 483.366 3.632 50 0 JHAALO Cc1ccc(N2CCN(c3nc(N(C)C)c4c([nH+]3)CCN(C(=O)c3ccc(F)cc3)C4)CC2)cc1 ZINC000034756127 569656526 /nfs/dbraw/zinc/65/65/26/569656526.db2.gz CAUYQYJBUUYLTN-UHFFFAOYSA-N 1 2 474.584 3.515 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccccc3OCC)CC2)=NC(=O)N[C@H]1c1ccc(CC)cc1 ZINC000067205226 569677849 /nfs/dbraw/zinc/67/78/49/569677849.db2.gz WVCMVAUZBQLJNG-SANMLTNESA-N 1 2 492.620 3.641 50 0 JHAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(Cl)c3)CC2)=NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000067689649 569689928 /nfs/dbraw/zinc/68/99/28/569689928.db2.gz PNCMRLMLLDHGBB-NRFANRHFSA-N 1 2 475.376 3.597 50 0 JHAALO COC(=O)C1C(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000067689653 569689992 /nfs/dbraw/zinc/68/99/92/569689992.db2.gz AACWEBZSFFQLFQ-JOCHJYFZSA-N 1 2 489.403 3.905 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccccc1OCC ZINC000067689725 569690108 /nfs/dbraw/zinc/69/01/08/569690108.db2.gz VDFSWMWXKCGEBD-SANMLTNESA-N 1 2 492.620 3.695 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CCN(c3ccc(C)cc3)[C@H](C)C2)NC(=O)N[C@@H]1c1ccccc1OCC ZINC000067689728 569690139 /nfs/dbraw/zinc/69/01/39/569690139.db2.gz RFGUNPMDPIDTOY-FQRUVTKNSA-N 1 2 492.620 3.776 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CCN(c3ccc(C)cc3)[C@H](C)C2)NC(=O)N[C@@H]1c1ccccc1OCC ZINC000067689728 569690140 /nfs/dbraw/zinc/69/01/40/569690140.db2.gz RFGUNPMDPIDTOY-FQRUVTKNSA-N 1 2 492.620 3.776 50 0 JHAALO Cc1cc(=O)c(C(=O)NCc2ccc(-n3cc[nH+]c3)c(F)c2)nn1-c1ccccc1C(F)(F)F ZINC000068769141 569692261 /nfs/dbraw/zinc/69/22/61/569692261.db2.gz KGLFSAPKFSFFRM-UHFFFAOYSA-N 1 2 471.414 3.815 50 0 JHAALO Cc1sc(-c2nc(-c3cccc(F)c3)no2)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035512504 569698476 /nfs/dbraw/zinc/69/84/76/569698476.db2.gz XOCRLGMHJJMNAS-UHFFFAOYSA-N 1 2 485.566 3.819 50 0 JHAALO O=S(=O)(c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000089851163 569720128 /nfs/dbraw/zinc/72/01/28/569720128.db2.gz MBOXYXJPXDMZCN-UHFFFAOYSA-N 1 2 450.560 3.631 50 0 JHAALO COc1cccc(Cc2c(C)[nH+]c(C)nc2N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000035888168 569721201 /nfs/dbraw/zinc/72/12/01/569721201.db2.gz BIKQONZOBBHXIM-UHFFFAOYSA-N 1 2 487.025 3.857 50 0 JHAALO C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000095401228 569723121 /nfs/dbraw/zinc/72/31/21/569723121.db2.gz KPOAEODWPYSLFG-INIZCTEOSA-N 1 2 474.955 3.706 50 0 JHAALO CCS(=O)(=O)N1CCN(c2nc(C)[nH+]c(C(C)C)c2Cc2c(F)cccc2Cl)CC1 ZINC000095540839 569726472 /nfs/dbraw/zinc/72/64/72/569726472.db2.gz LQCXEQYRAWIYLU-UHFFFAOYSA-N 1 2 454.999 3.763 50 0 JHAALO Cc1cccc(Cn2c(C(=O)NCC[NH+]3CCOCC3)cc3cc(NC(=O)C(C)C)ccc32)c1 ZINC000095551909 569727706 /nfs/dbraw/zinc/72/77/06/569727706.db2.gz TWJFOXZZWNRWPM-UHFFFAOYSA-N 1 2 462.594 3.655 50 0 JHAALO C[NH+]1CCN(C(=O)C[C@H](c2ccco2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000096113843 569732884 /nfs/dbraw/zinc/73/28/84/569732884.db2.gz XSNPSHZSXOSYGK-GOSISDBHSA-N 1 2 474.513 3.760 50 0 biogenic JHAALO CC[C@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)N([C@@H](C)CC)C1=O ZINC000096211064 569738214 /nfs/dbraw/zinc/73/82/14/569738214.db2.gz AVGGKBMICPHFAU-BXWFABGCSA-N 1 2 475.577 3.831 50 0 JHAALO CCc1ccc(S(=O)(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)CC2)cc1 ZINC000096646351 569742732 /nfs/dbraw/zinc/74/27/32/569742732.db2.gz VJNNIXSHBHICNN-UHFFFAOYSA-N 1 2 451.596 3.910 50 0 JHAALO COCCCN1C(=O)[C@@H](Cc2ccccc2)[NH2+]C12CCN(C(=S)Nc1cccc(Cl)c1)CC2 ZINC000036027007 569750966 /nfs/dbraw/zinc/75/09/66/569750966.db2.gz HYQGGBSRSPYUIA-JOCHJYFZSA-N 1 2 487.069 3.909 50 0 JHAALO CC[C@H](C)[C@H]1[NH2+]C2(CCN(C(=O)c3cccc(F)c3)CC2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000036027775 569751114 /nfs/dbraw/zinc/75/11/14/569751114.db2.gz XIEBYBLADRUZNZ-UQBPGWFLSA-N 1 2 497.611 3.864 50 0 JHAALO CC[C@@H](C)CN1C(=O)[C@H](CC(C)C)[NH2+]C12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2 ZINC000036038453 569752331 /nfs/dbraw/zinc/75/23/31/569752331.db2.gz ZZZJTNREBCJNCQ-XLIONFOSSA-N 1 2 456.052 3.713 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccccc2F)CC1 ZINC000036341497 569764520 /nfs/dbraw/zinc/76/45/20/569764520.db2.gz LOXAYGPDASSICU-DEOSSOPVSA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)N2N=C(c3cccc(OC)c3)C[C@H]2c2ccccc2F)C1 ZINC000036341529 569764718 /nfs/dbraw/zinc/76/47/18/569764718.db2.gz LNOLGRTTWJLLHT-DVECYGJZSA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)N2N=C(c3cccc(OC)c3)C[C@H]2c2ccccc2F)C1 ZINC000036341529 569764719 /nfs/dbraw/zinc/76/47/19/569764719.db2.gz LNOLGRTTWJLLHT-DVECYGJZSA-N 1 2 467.541 3.787 50 0 JHAALO Cc1cc(N2C[C@H](C(=O)NCc3ccc(F)c(Cn4cc[nH+]c4)c3)CC2=O)ccc1Br ZINC000036397354 569775128 /nfs/dbraw/zinc/77/51/28/569775128.db2.gz HHSXXUTZPBKRMX-GOSISDBHSA-N 1 2 485.357 3.811 50 0 JHAALO Cc1cccc(-n2nc3nc(NCC[NH+]4CCOCC4)nc(-c4ccc(Cl)cc4)c3c2N)c1 ZINC000037357987 569783652 /nfs/dbraw/zinc/78/36/52/569783652.db2.gz LWDSTEIMZFWDAH-UHFFFAOYSA-N 1 2 463.973 3.771 50 0 JHAALO CC(C)(C)NC(=O)N1CC[NH+](CCN2C(=O)CS[C@H]2c2ccc(Cl)c(Cl)c2)CC1 ZINC000037436451 569790208 /nfs/dbraw/zinc/79/02/08/569790208.db2.gz GVICALCPCKUXLG-SFHVURJKSA-N 1 2 459.443 3.693 50 0 JHAALO O=C(NC1CCN(c2ccccc2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1)C1CCCCC1 ZINC000037525618 569793564 /nfs/dbraw/zinc/79/35/64/569793564.db2.gz KXROCCNWSRSGSX-UHFFFAOYSA-N 1 2 475.637 3.709 50 0 JHAALO COc1ccc(NC(=O)NCCC(=O)NC[C@@H](c2c(F)cccc2Cl)[NH+]2CCCC2)cc1 ZINC000040090751 569815966 /nfs/dbraw/zinc/81/59/66/569815966.db2.gz GZEHPCNZXSZVER-FQEVSTJZSA-N 1 2 462.953 3.953 50 0 JHAALO Cc1ccnc(NC(=O)C2CC[NH+](CN3C(=O)NC4(CCC(C(C)(C)C)CC4)C3=O)CC2)c1 ZINC000040149198 569818625 /nfs/dbraw/zinc/81/86/25/569818625.db2.gz CLUHKVZQGOBNFW-UHFFFAOYSA-N 1 2 455.603 3.525 50 0 JHAALO CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000043737048 569838280 /nfs/dbraw/zinc/83/82/80/569838280.db2.gz OTISSVUPJCZLPE-GWTVWSNQSA-N 1 2 496.652 3.724 50 0 JHAALO CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000043737048 569838281 /nfs/dbraw/zinc/83/82/81/569838281.db2.gz OTISSVUPJCZLPE-GWTVWSNQSA-N 1 2 496.652 3.724 50 0 JHAALO O=C(NCc1cccnc1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc[nH+]3)C[C@H]12 ZINC000104915803 569846844 /nfs/dbraw/zinc/84/68/44/569846844.db2.gz NXBIYFZBSDVSDX-IFMALSPDSA-N 1 2 467.495 3.679 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)N2N=C(c3ccccc3F)C[C@@H]2c2ccc(OC)cc2OC)C1 ZINC000105010756 569850898 /nfs/dbraw/zinc/85/08/98/569850898.db2.gz WUDYAHKJXAZZGG-HOYKHHGWSA-N 1 2 497.567 3.796 50 0 JHAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)N2N=C(c3ccccc3F)C[C@@H]2c2ccc(OC)cc2OC)C1 ZINC000105010756 569850899 /nfs/dbraw/zinc/85/08/99/569850899.db2.gz WUDYAHKJXAZZGG-HOYKHHGWSA-N 1 2 497.567 3.796 50 0 JHAALO CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccccc4N4CCN(c5cccc[nH+]5)C[C@H]43)C2=O)cc1 ZINC000248322457 570077549 /nfs/dbraw/zinc/07/75/49/570077549.db2.gz WJJVOBVNXCFQJH-SVEHJYQDSA-N 1 2 495.583 3.919 50 0 JHAALO Cc1cccn2cc(CN3CCN(C(=O)[C@H](C)Oc4ccc(Cl)cc4C)CCC3=O)[nH+]c12 ZINC000299778497 570176251 /nfs/dbraw/zinc/17/62/51/570176251.db2.gz QFBGGDGSJWRKPV-SFHVURJKSA-N 1 2 454.958 3.633 50 0 JHAALO COc1ccc(-c2oc3ncn(CC[NH+]4CCOCC4)c(=N)c3c2-c2ccc(OC)cc2)cc1 ZINC000002342924 194159963 /nfs/dbraw/zinc/15/99/63/194159963.db2.gz WGUNEXACBFLUET-UHFFFAOYSA-N 1 2 460.534 3.792 50 0 JHAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000003235277 194247013 /nfs/dbraw/zinc/24/70/13/194247013.db2.gz KMXNPKGFRWYHMK-UHFFFAOYSA-N 1 2 482.631 3.738 50 0 JHAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000003235277 194247015 /nfs/dbraw/zinc/24/70/15/194247015.db2.gz KMXNPKGFRWYHMK-UHFFFAOYSA-N 1 2 482.631 3.738 50 0 JHAALO CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000009118998 194541639 /nfs/dbraw/zinc/54/16/39/194541639.db2.gz CBOOLPXNQCABIG-UHFFFAOYSA-N 1 2 457.571 3.525 50 0 JHAALO Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000012614491 195054735 /nfs/dbraw/zinc/05/47/35/195054735.db2.gz NXMPMSCSBSTNJL-UHFFFAOYSA-N 1 2 451.958 3.667 50 0 JHAALO 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Cc1c(=O)c2cccc(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)c2oc1-c1ccccc1 ZINC000011128592 555762180 /nfs/dbraw/zinc/76/21/80/555762180.db2.gz YPKYBRGHSIKKLZ-UHFFFAOYSA-N 1 2 455.514 3.930 50 0 JHAALO CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020308576 555764707 /nfs/dbraw/zinc/76/47/07/555764707.db2.gz QHOLZPBLBKVZNZ-XMMPIXPASA-N 1 2 462.546 3.768 50 0 JHAALO CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000020308625 555765065 /nfs/dbraw/zinc/76/50/65/555765065.db2.gz NWPHXUUBXAGKRK-VWLOTQADSA-N 1 2 492.572 3.776 50 0 JHAALO COc1ccc(CN2CC[N@H+](Cc3cnc(-c4cccc(C)c4)nc3)C[C@@H]2CCO)c(F)c1 ZINC000020541324 555806249 /nfs/dbraw/zinc/80/62/49/555806249.db2.gz FTHWMUJWAGGGNZ-QHCPKHFHSA-N 1 2 450.558 3.669 50 0 JHAALO COc1ccc(CN2CC[N@@H+](Cc3cnc(-c4cccc(C)c4)nc3)C[C@@H]2CCO)c(F)c1 ZINC000020541324 555806253 /nfs/dbraw/zinc/80/62/53/555806253.db2.gz FTHWMUJWAGGGNZ-QHCPKHFHSA-N 1 2 450.558 3.669 50 0 JHAALO COc1ccc(C[N@@H+]2CCN(Cc3cnc(-c4cccc(C)c4)nc3)C[C@@H]2CCO)c(F)c1 ZINC000020541324 555806256 /nfs/dbraw/zinc/80/62/56/555806256.db2.gz FTHWMUJWAGGGNZ-QHCPKHFHSA-N 1 2 450.558 3.669 50 0 JHAALO COc1ccc(C[N@H+]2CCN(Cc3cnc(-c4cccc(C)c4)nc3)C[C@@H]2CCO)c(F)c1 ZINC000020541324 555806260 /nfs/dbraw/zinc/80/62/60/555806260.db2.gz FTHWMUJWAGGGNZ-QHCPKHFHSA-N 1 2 450.558 3.669 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000020560198 555810866 /nfs/dbraw/zinc/81/08/66/555810866.db2.gz HZMKIRHBZXVFOT-QHCPKHFHSA-N 1 2 468.985 3.642 50 0 JHAALO O=C1C[N@H+](Cc2c[nH]nc2-c2ccccc2)C[C@@H](OCc2ccccc2)CN1Cc1cccnc1 ZINC000014542476 555833273 /nfs/dbraw/zinc/83/32/73/555833273.db2.gz FWUULVKJMHBRRP-AREMUKBSSA-N 1 2 467.573 3.902 50 0 JHAALO O=C1C[N@@H+](Cc2c[nH]nc2-c2ccccc2)C[C@@H](OCc2ccccc2)CN1Cc1cccnc1 ZINC000014542476 555833277 /nfs/dbraw/zinc/83/32/77/555833277.db2.gz FWUULVKJMHBRRP-AREMUKBSSA-N 1 2 467.573 3.902 50 0 JHAALO Cc1cc(=O)c(C(=O)NCc2cn3ccccc3[nH+]2)c(CCc2ccccc2)n1Cc1ccccn1 ZINC000011911808 555860012 /nfs/dbraw/zinc/86/00/12/555860012.db2.gz XHGAKXIEYUFHSS-UHFFFAOYSA-N 1 2 477.568 3.963 50 0 JHAALO CCOC(=O)c1sc2[nH]c([C@H](C)[N@H+](C)CCc3ccc(OC)c(OC)c3)nc(=O)c2c1C ZINC000022023867 555863478 /nfs/dbraw/zinc/86/34/78/555863478.db2.gz PKZJPAUUYBECSK-AWEZNQCLSA-N 1 2 459.568 3.722 50 0 JHAALO CCOC(=O)c1sc2[nH]c([C@H](C)[N@@H+](C)CCc3ccc(OC)c(OC)c3)nc(=O)c2c1C ZINC000022023867 555863479 /nfs/dbraw/zinc/86/34/79/555863479.db2.gz PKZJPAUUYBECSK-AWEZNQCLSA-N 1 2 459.568 3.722 50 0 JHAALO O=C1Nc2c(cccc2C(F)(F)F)[C@@]12[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015022224 555864011 /nfs/dbraw/zinc/86/40/11/555864011.db2.gz JACTYZJSKFLAHC-DVSDUFGPSA-N 1 2 475.854 3.790 50 0 JHAALO O=C1Nc2c(cccc2C(F)(F)F)[C@@]12[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000015022224 555864012 /nfs/dbraw/zinc/86/40/12/555864012.db2.gz JACTYZJSKFLAHC-DVSDUFGPSA-N 1 2 475.854 3.790 50 0 JHAALO O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000022130801 555880051 /nfs/dbraw/zinc/88/00/51/555880051.db2.gz RXXGDAWGUZCIHE-UHFFFAOYSA-N 1 2 492.649 3.821 50 0 JHAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(NC(=O)Nc4ccccc4)c1)[N@H+](C)CC3)OCO2 ZINC000015415557 555907863 /nfs/dbraw/zinc/90/78/63/555907863.db2.gz NGGHQLFHNHLVLC-QFIPXVFZSA-N 1 2 499.531 3.621 50 0 biogenic JHAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(NC(=O)Nc4ccccc4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415557 555907866 /nfs/dbraw/zinc/90/78/66/555907866.db2.gz NGGHQLFHNHLVLC-QFIPXVFZSA-N 1 2 499.531 3.621 50 0 biogenic JHAALO COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)c1 ZINC000015539215 555913831 /nfs/dbraw/zinc/91/38/31/555913831.db2.gz HOZNYOKKLMWLBN-OAQYLSRUSA-N 1 2 465.575 3.500 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@@H]2CC[N@@H+](Cc3ccccc3)C2)c1 ZINC000015539215 555913834 /nfs/dbraw/zinc/91/38/34/555913834.db2.gz HOZNYOKKLMWLBN-OAQYLSRUSA-N 1 2 465.575 3.500 50 0 JHAALO CC(C)(C)[NH2+][C@@H](NC(=O)c1ccccc1)C(Br)(Br)Br ZINC000015636950 555921102 /nfs/dbraw/zinc/92/11/02/555921102.db2.gz CCZWKXSVTYKBGR-LLVKDONJSA-N 1 2 457.004 3.969 50 0 JHAALO O=C(C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012155764 555927874 /nfs/dbraw/zinc/92/78/74/555927874.db2.gz OFVVDEFJOONBKO-PMERELPUSA-N 1 2 494.595 3.647 50 0 JHAALO COCc1c(C(=O)NCc2cn3ccccc3[nH+]2)c(=O)cc(C)n1CCc1ccccc1Cl ZINC000012241422 555945288 /nfs/dbraw/zinc/94/52/88/555945288.db2.gz ZWXAKXURVGHKAI-UHFFFAOYSA-N 1 2 464.953 3.777 50 0 JHAALO O=C(CCN1C(=O)c2cccc3cccc(c32)C1=O)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000012377470 555966049 /nfs/dbraw/zinc/96/60/49/555966049.db2.gz JJBGBDXTXPCKJE-TWGQIWQCSA-N 1 2 453.542 3.684 50 0 JHAALO COc1ccc(OC)c(C[NH+]2CCN(Cc3nc(=O)c4c(-c5ccccc5)csc4[nH]3)CC2)c1 ZINC000022915371 555969832 /nfs/dbraw/zinc/96/98/32/555969832.db2.gz GMNPPLMBKJCQKL-UHFFFAOYSA-N 1 2 476.602 3.987 50 0 JHAALO Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1cc(C[NH+]2CCOCC2)cs1)c1ccc(Cl)cc1 ZINC000015730233 555972302 /nfs/dbraw/zinc/97/23/02/555972302.db2.gz WWHUYQZSMFJFMT-UHFFFAOYSA-N 1 2 495.070 3.980 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)c3csc(-c4ccc(OC)c(OC)c4)n3)CC2)cc1 ZINC000022955486 555993528 /nfs/dbraw/zinc/99/35/28/555993528.db2.gz LTUJBQMZJZBJQG-UHFFFAOYSA-N 1 2 453.564 3.794 50 0 JHAALO COc1cc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3c(cccc3F)s2)cc(OC)c1OC ZINC000022997443 555997045 /nfs/dbraw/zinc/99/70/45/555997045.db2.gz SNLSQQKZIKTSTL-UHFFFAOYSA-N 1 2 489.569 3.830 50 0 JHAALO COc1ccccc1NC(=O)Cc1noc(CN2CC[NH+]([C@@H](C)c3ccccc3Cl)CC2)n1 ZINC000023057705 556003997 /nfs/dbraw/zinc/00/39/97/556003997.db2.gz VOLQEXBDATWQRI-KRWDZBQOSA-N 1 2 469.973 3.792 50 0 JHAALO COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CC[N@H+](Cc2ccccc2Cl)CC3)cc1 ZINC000023129204 556018500 /nfs/dbraw/zinc/01/85/00/556018500.db2.gz WTSOFMLKPUTRDL-UHFFFAOYSA-N 1 2 481.980 3.507 50 0 JHAALO COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CC[N@@H+](Cc2ccccc2Cl)CC3)cc1 ZINC000023129204 556018502 /nfs/dbraw/zinc/01/85/02/556018502.db2.gz WTSOFMLKPUTRDL-UHFFFAOYSA-N 1 2 481.980 3.507 50 0 JHAALO COc1ccccc1Nc1nnc(SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)s1 ZINC000012545332 556021382 /nfs/dbraw/zinc/02/13/82/556021382.db2.gz GBIRZUAYGZBDAS-UHFFFAOYSA-N 1 2 485.635 3.531 50 0 JHAALO O=C(c1cnc2n(c1=O)CCS2)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023153924 556025211 /nfs/dbraw/zinc/02/52/11/556025211.db2.gz LKIMMKLBJNAGPQ-NRFANRHFSA-N 1 2 466.994 3.550 50 0 JHAALO COc1ccc([C@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000023157315 556025793 /nfs/dbraw/zinc/02/57/93/556025793.db2.gz GVDSWHOYJWTSLQ-HXUWFJFHSA-N 1 2 453.543 3.864 50 0 JHAALO O=C1c2cccc3cccc(c32)C(=O)N1CC[NH+]1CCN(C(=S)Nc2ccc(F)cc2)CC1 ZINC000023224752 556032489 /nfs/dbraw/zinc/03/24/89/556032489.db2.gz NRDLZQACDICIDL-UHFFFAOYSA-N 1 2 462.550 3.590 50 0 aggregator JHAALO CC(=O)N(c1nc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cs1)c1ccccc1 ZINC000023248749 556034441 /nfs/dbraw/zinc/03/44/41/556034441.db2.gz AEECOCPFRIOESL-UHFFFAOYSA-N 1 2 450.564 3.874 50 0 JHAALO O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CC[NH+](Cc2nc3ccccc3s2)CC1 ZINC000023257495 556036437 /nfs/dbraw/zinc/03/64/37/556036437.db2.gz HEDUMRSJTWYEEC-UHFFFAOYSA-N 1 2 497.624 3.867 50 0 JHAALO CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000012553067 556036611 /nfs/dbraw/zinc/03/66/11/556036611.db2.gz HROBTHNLKSATRP-MRXNPFEDSA-N 1 2 485.585 3.899 50 0 JHAALO COc1ccccc1[C@@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN21)[NH+]1CCCC1 ZINC000012557660 556045751 /nfs/dbraw/zinc/04/57/51/556045751.db2.gz PVBPDMXMNROPQY-JOCHJYFZSA-N 1 2 496.633 3.743 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)NCc3ccc(OCC(F)(F)F)cc3)CC2)cc1F ZINC000023392356 556051453 /nfs/dbraw/zinc/05/14/53/556051453.db2.gz AOMDGPPKVYDVGA-UHFFFAOYSA-N 1 2 455.452 3.803 50 0 JHAALO CCOc1cc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)ccc1OCC(=O)N1CCCCC1 ZINC000023440642 556060104 /nfs/dbraw/zinc/06/01/04/556060104.db2.gz JCLNUVBEYXTADZ-UHFFFAOYSA-N 1 2 483.584 3.574 50 0 JHAALO O=C1[C@@H]2CCCC[C@H]2C(=O)N1CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023473856 556074276 /nfs/dbraw/zinc/07/42/76/556074276.db2.gz OVFNOBYIPVHFAB-DHIUTWEWSA-N 1 2 453.533 3.805 50 0 JHAALO CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3F)CC2)cc1 ZINC000012574773 556074890 /nfs/dbraw/zinc/07/48/90/556074890.db2.gz KXIMPJYLEUSMLV-XMMPIXPASA-N 1 2 498.624 3.989 50 0 JHAALO Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3)CC2)c(C)c1 ZINC000012575862 556075717 /nfs/dbraw/zinc/07/57/17/556075717.db2.gz QLMUWRHUHSQJFG-QHCPKHFHSA-N 1 2 480.634 3.652 50 0 JHAALO Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3ccc(F)cc3)CC2)c(C)c1 ZINC000012578181 556077463 /nfs/dbraw/zinc/07/74/63/556077463.db2.gz FEVMKNMPIMXREO-QHCPKHFHSA-N 1 2 498.624 3.791 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc(Cl)cc1 ZINC000012580330 556078744 /nfs/dbraw/zinc/07/87/44/556078744.db2.gz QKTAQPKTYFALIY-NRFANRHFSA-N 1 2 490.988 3.519 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3cccc(OCc4csc(C)n4)c3)CC2)cc1 ZINC000023641492 556081254 /nfs/dbraw/zinc/08/12/54/556081254.db2.gz ZQFLYNGAIXNGQT-UHFFFAOYSA-N 1 2 467.591 3.876 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3cccc(NC(=O)c4cccs4)c3)CC2)cc1 ZINC000023641248 556081432 /nfs/dbraw/zinc/08/14/32/556081432.db2.gz CLCPKSVFUXEDST-UHFFFAOYSA-N 1 2 465.575 3.846 50 0 JHAALO O=C(c1cc(Br)ccc1Cl)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000023786794 556088280 /nfs/dbraw/zinc/08/82/80/556088280.db2.gz ITZPVYZHTXKVIW-UHFFFAOYSA-N 1 2 451.748 3.832 50 0 JHAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1C(F)(F)F)N1CCCC1 ZINC000023870186 556095548 /nfs/dbraw/zinc/09/55/48/556095548.db2.gz XSWKISLTSIFPHZ-UHFFFAOYSA-N 1 2 453.534 3.987 50 0 JHAALO Cc1nc2ccccc2nc1CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1 ZINC000023936480 556102672 /nfs/dbraw/zinc/10/26/72/556102672.db2.gz GPHNUXNSYZSRSU-UHFFFAOYSA-N 1 2 461.591 3.663 50 0 JHAALO O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000023936545 556102708 /nfs/dbraw/zinc/10/27/08/556102708.db2.gz VJQQAJIUHDPBGL-UHFFFAOYSA-N 1 2 450.589 3.531 50 0 JHAALO O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023967807 556107503 /nfs/dbraw/zinc/10/75/03/556107503.db2.gz JJEFEVUMVVLGEP-UHFFFAOYSA-N 1 2 468.557 3.806 50 0 JHAALO Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3F)CC2)c(C)c1 ZINC000012760751 556109292 /nfs/dbraw/zinc/10/92/92/556109292.db2.gz LJNRAIVELHWOAC-HSZRJFAPSA-N 1 2 498.624 3.791 50 0 JHAALO CN(C)S(=O)(=O)c1ccc(C(=O)N(Cc2cccs2)c2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000023982722 556110389 /nfs/dbraw/zinc/11/03/89/556110389.db2.gz FLZNDDPEVMPHOA-UHFFFAOYSA-N 1 2 499.658 3.678 50 0 JHAALO Cc1ccc(Cn2ncc3c2nc(C)cc3C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000023983467 556111445 /nfs/dbraw/zinc/11/14/45/556111445.db2.gz UQAGZHSERIOVKV-UHFFFAOYSA-N 1 2 483.572 3.783 50 0 JHAALO O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023983788 556111813 /nfs/dbraw/zinc/11/18/13/556111813.db2.gz ZBFXKPUQBLMSQT-UHFFFAOYSA-N 1 2 488.592 3.905 50 0 JHAALO O=C(CNC(=O)C1CCCCC1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000024132613 556122658 /nfs/dbraw/zinc/12/26/58/556122658.db2.gz ZADMOKMNHFTWKW-UHFFFAOYSA-N 1 2 455.549 3.895 50 0 JHAALO COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000024192925 556125625 /nfs/dbraw/zinc/12/56/25/556125625.db2.gz INFOIKQJZUFEFM-VWLOTQADSA-N 1 2 492.572 3.695 50 0 JHAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@H]1CCCN(C(=O)c2cccc3ccccc32)C1 ZINC000024643022 556143249 /nfs/dbraw/zinc/14/32/49/556143249.db2.gz CLTVBRAEHIGHHT-VWLOTQADSA-N 1 2 471.601 3.841 50 0 JHAALO CCc1ccc[n+](C2=C(c3c(C)[nH]n(-c4ccccc4)c3=O)C(=O)N(c3ccccc3)C2=O)c1 ZINC000016571126 556143852 /nfs/dbraw/zinc/14/38/52/556143852.db2.gz KRIFJPUEXKGWKU-UHFFFAOYSA-O 1 2 451.506 3.678 50 0 JHAALO O=C(Nc1ccccc1O)C1CC[NH+]([C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1 ZINC000012939906 556153696 /nfs/dbraw/zinc/15/36/96/556153696.db2.gz XVQZBAFEAPFKOJ-GOSISDBHSA-N 1 2 462.333 3.682 50 0 JHAALO O=C(C[N@H+]1CCCN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)CC1)N1CCCC1 ZINC000013006114 556197786 /nfs/dbraw/zinc/19/77/86/556197786.db2.gz KDHWDKKQHPHTRL-UHFFFAOYSA-N 1 2 492.023 3.963 50 0 JHAALO O=C(C[N@@H+]1CCCN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)CC1)N1CCCC1 ZINC000013006114 556197788 /nfs/dbraw/zinc/19/77/88/556197788.db2.gz KDHWDKKQHPHTRL-UHFFFAOYSA-N 1 2 492.023 3.963 50 0 JHAALO Cc1cc(O)c([C@H](c2ccccn2)[NH+]2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccc1 ZINC000016993625 556197862 /nfs/dbraw/zinc/19/78/62/556197862.db2.gz YNYZNVSIGWSOEN-MHZLTWQESA-N 1 2 467.573 3.612 50 0 JHAALO COc1cc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCOCC4)cc(C)[nH+]3)cc2)c(C)cc1C ZINC000017010323 556200051 /nfs/dbraw/zinc/20/00/51/556200051.db2.gz DUYJUJJVIREOME-UHFFFAOYSA-N 1 2 483.594 3.791 50 0 JHAALO COc1cn(CC(=O)Nc2cccc(C)c2C)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000017135673 556222629 /nfs/dbraw/zinc/22/26/29/556222629.db2.gz PUBXEZCILBROCV-UHFFFAOYSA-N 1 2 478.568 3.574 50 0 JHAALO C[C@@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000025584940 556226392 /nfs/dbraw/zinc/22/63/92/556226392.db2.gz PRHSCXKWYMWLAS-SZPZYZBQSA-N 1 2 479.621 3.617 50 0 JHAALO Cc1ccc(NC(=O)C[N@H+]2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000013038086 556234683 /nfs/dbraw/zinc/23/46/83/556234683.db2.gz QRQOKMKNUXAHAT-UHFFFAOYSA-N 1 2 453.608 3.897 50 0 JHAALO Cc1ccc(NC(=O)C[N@@H+]2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000013038086 556234688 /nfs/dbraw/zinc/23/46/88/556234688.db2.gz QRQOKMKNUXAHAT-UHFFFAOYSA-N 1 2 453.608 3.897 50 0 JHAALO Cc1cc2oc(=O)cc(C[NH+]3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2cc1C(C)C ZINC000013039966 556241879 /nfs/dbraw/zinc/24/18/79/556241879.db2.gz CQOCONAXARORMK-RUZDIDTESA-N 1 2 462.546 3.709 50 0 JHAALO COc1cc(OC)c(N2C[C@@H](C(=O)N[C@@H](C)c3ccc(-n4cc[nH+]c4)cc3)CC2=O)cc1Cl ZINC000018047994 556280299 /nfs/dbraw/zinc/28/02/99/556280299.db2.gz LMPAARUPTGHFKP-RDJZCZTQSA-N 1 2 468.941 3.773 50 0 JHAALO Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CC[NH+](CCOc4ccccc4)CC3)c2)c(C)c1 ZINC000018121626 556290785 /nfs/dbraw/zinc/29/07/85/556290785.db2.gz WRVJFANLNKUPCC-UHFFFAOYSA-N 1 2 493.629 3.941 50 0 JHAALO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(Nc4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000018271586 556317878 /nfs/dbraw/zinc/31/78/78/556317878.db2.gz DXQLJVWDBKADBC-OAQYLSRUSA-N 1 2 455.942 3.725 50 0 JHAALO Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)N2CC[NH+](CCOc3ccccc3)CC2)cc1 ZINC000018826816 556324115 /nfs/dbraw/zinc/32/41/15/556324115.db2.gz NWTUQAYFMIXHRM-UHFFFAOYSA-N 1 2 497.592 3.772 50 0 JHAALO O=C(Cc1csc(COc2ccc(F)cc2)n1)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000028876286 556343123 /nfs/dbraw/zinc/34/31/23/556343123.db2.gz LIOFXMJNAHXJFO-JOCHJYFZSA-N 1 2 455.555 3.593 50 0 JHAALO COc1cc(OC)cc([C@@H](NC(=O)Cc2nc(-c3cccs3)oc2C)c2[nH+]ccn2C)c1 ZINC000029132164 556347557 /nfs/dbraw/zinc/34/75/57/556347557.db2.gz SALRODZJNMSOFE-OAQYLSRUSA-N 1 2 452.536 3.911 50 0 JHAALO O=C(c1ccc2c(c1)OCO2)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000019812982 556382676 /nfs/dbraw/zinc/38/26/76/556382676.db2.gz SDABAEFYQLUDAF-PTGVWUEVSA-N 1 2 487.600 3.515 50 0 JHAALO CCCCCOc1ccc(NC(=O)C(=O)NCCN2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000019831108 556397971 /nfs/dbraw/zinc/39/79/71/556397971.db2.gz WOBVCXQMHIIBJN-UHFFFAOYSA-N 1 2 487.044 3.782 50 0 JHAALO Cc1cccc(N2CC[NH+](CCNc3cnn(-c4ccc(C(F)(F)F)cn4)c(=O)c3Cl)CC2)c1 ZINC000031577163 556399868 /nfs/dbraw/zinc/39/98/68/556399868.db2.gz APOHRIQJNPSQIF-UHFFFAOYSA-N 1 2 492.933 3.842 50 0 JHAALO COc1cc2c(cc1OC)-c1c(c(C(=O)N3CC[NH+](C)CC3)nn1-c1ccc(F)c(Cl)c1)C2 ZINC000031807168 556405019 /nfs/dbraw/zinc/40/50/19/556405019.db2.gz PZHGMZSPXRYSOS-UHFFFAOYSA-N 1 2 470.932 3.641 50 0 JHAALO C[C@H](c1nnc(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000032391454 556434950 /nfs/dbraw/zinc/43/49/50/556434950.db2.gz UVDATCOWHAJWEY-CYBMUJFWSA-N 1 2 483.552 3.971 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccc(Cl)cc1 ZINC000032493550 556436770 /nfs/dbraw/zinc/43/67/70/556436770.db2.gz QFQWBNNBFYPQRJ-WIYYLYMNSA-N 1 2 454.933 3.971 50 0 JHAALO Cc1cc(=O)c(C(=O)NC[C@@H](C)[NH+]2CCN(c3ccccc3)CC2)nn1-c1cccc(C(F)(F)F)c1 ZINC000032724519 556476480 /nfs/dbraw/zinc/47/64/80/556476480.db2.gz YWBVOMATLFQBPV-LJQANCHMSA-N 1 2 499.537 3.500 50 0 JHAALO O=C(C[NH+]1CCC(NC(=O)c2cc3cc(Br)ccc3[nH]2)CC1)Nc1ccccc1 ZINC000032760201 556487737 /nfs/dbraw/zinc/48/77/37/556487737.db2.gz FFQSUKBPUTYLOG-UHFFFAOYSA-N 1 2 455.356 3.763 50 0 JHAALO COc1ccccc1[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1[nH+]ccn1C ZINC000032842408 556508687 /nfs/dbraw/zinc/50/86/87/556508687.db2.gz ROSSRHNQQKCVJF-VFNWGFHPSA-N 1 2 472.467 3.706 50 0 JHAALO CCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CC[NH+](CC)CC3)cc21 ZINC000008596416 562944469 /nfs/dbraw/zinc/94/44/69/562944469.db2.gz CMBDLNKLNVGCBE-UHFFFAOYSA-N 1 2 471.598 3.752 50 0 JHAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3N3CCCC3)c2)CC1 ZINC000034889504 563117398 /nfs/dbraw/zinc/11/73/98/563117398.db2.gz GWLNOFNHALOGNC-UHFFFAOYSA-N 1 2 477.030 3.519 50 0 JHAALO COc1cc(C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC ZINC000056945453 569592813 /nfs/dbraw/zinc/59/28/13/569592813.db2.gz DJTYQHUPDVHYKG-OAQYLSRUSA-N 1 2 483.540 3.738 50 0 JHAALO Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[N@H+](C)Cc1c(-c2ccccc2)nc2sccn12 ZINC000008709610 569595445 /nfs/dbraw/zinc/59/54/45/569595445.db2.gz RGRZYIJJIGVECJ-IBGZPJMESA-N 1 2 469.636 3.868 50 0 JHAALO Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[N@@H+](C)Cc1c(-c2ccccc2)nc2sccn12 ZINC000008709610 569595446 /nfs/dbraw/zinc/59/54/46/569595446.db2.gz RGRZYIJJIGVECJ-IBGZPJMESA-N 1 2 469.636 3.868 50 0 JHAALO CCn1c(C[N@@H+]2CCC[C@@H]2c2cc(OC)ccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000057273969 569595545 /nfs/dbraw/zinc/59/55/45/569595545.db2.gz BZSKYYHDDGTNBR-OAQYLSRUSA-N 1 2 472.611 3.661 50 0 JHAALO CCn1c(C[N@H+]2CCC[C@@H]2c2cc(OC)ccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000057273969 569595546 /nfs/dbraw/zinc/59/55/46/569595546.db2.gz BZSKYYHDDGTNBR-OAQYLSRUSA-N 1 2 472.611 3.661 50 0 JHAALO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-n4cc[nH+]c4)c(F)c3)c2)C1 ZINC000059422027 569603446 /nfs/dbraw/zinc/60/34/46/569603446.db2.gz MUPJVYUSBJLOCB-IAGOWNOFSA-N 1 2 456.543 3.930 50 0 JHAALO C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-n4cc[nH+]c4)c(F)c3)c2)C1 ZINC000059422026 569603486 /nfs/dbraw/zinc/60/34/86/569603486.db2.gz MUPJVYUSBJLOCB-IRXDYDNUSA-N 1 2 456.543 3.930 50 0 JHAALO Cc1cc(C)c2c(n1)sc1c2ncnc1N1CCC(C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000032986025 569608673 /nfs/dbraw/zinc/60/86/73/569608673.db2.gz HHQBCWHBILAVPT-UHFFFAOYSA-N 1 2 487.633 3.817 50 0 JHAALO Cc1ccc(-c2noc(-c3cccc(S(=O)(=O)N4CCN(c5cccc[nH+]5)CC4)c3)n2)cc1 ZINC000064610910 569622936 /nfs/dbraw/zinc/62/29/36/569622936.db2.gz UQMBWJTWUBMSMG-UHFFFAOYSA-N 1 2 461.547 3.618 50 0 JHAALO O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1F ZINC000033380154 569625414 /nfs/dbraw/zinc/62/54/14/569625414.db2.gz JQSIIQSSUVBHGJ-IPYQYMIDSA-N 1 2 450.510 3.526 50 0 JHAALO COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CC[NH+](C)CC4)c(Cl)c3N2)cc1 ZINC000033837969 569636110 /nfs/dbraw/zinc/63/61/10/569636110.db2.gz MASVSXSVDFFGEY-LSDHHAIUSA-N 1 2 457.884 3.593 50 0 JHAALO CC(=O)Nc1ccc(S(=O)(=O)NCCn2c(CCc3ccccc3)[nH+]c3ccccc32)cc1 ZINC000064888160 569641921 /nfs/dbraw/zinc/64/19/21/569641921.db2.gz PMAAWGDEHWCZAX-UHFFFAOYSA-N 1 2 462.575 3.758 50 0 JHAALO O=C(c1cnn2c1nccc2-c1ccccc1Cl)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000034786166 569659375 /nfs/dbraw/zinc/65/93/75/569659375.db2.gz WZDRJVGQJXOQAA-UHFFFAOYSA-N 1 2 475.936 3.736 50 0 JHAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000034788359 569660040 /nfs/dbraw/zinc/66/00/40/569660040.db2.gz FHHRAXKRDTXGIF-VWLOTQADSA-N 1 2 481.568 3.958 50 0 JHAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000034788359 569660041 /nfs/dbraw/zinc/66/00/41/569660041.db2.gz FHHRAXKRDTXGIF-VWLOTQADSA-N 1 2 481.568 3.958 50 0 JHAALO O=C(c1cc2n(n1)CCN(Cc1ccccc1Cl)C2=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000034811443 569661861 /nfs/dbraw/zinc/66/18/61/569661861.db2.gz LMGYCAYZCXWIGQ-RMKNXTFCSA-N 1 2 490.007 3.664 50 0 JHAALO Cc1nn(-c2ccccc2)c2nc(N3CCC[C@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C3)sc12 ZINC000065305666 569672077 /nfs/dbraw/zinc/67/20/77/569672077.db2.gz KOJBCGQBQOCMCU-FQEVSTJZSA-N 1 2 487.633 3.751 50 0 JHAALO CCCCN1C(=O)c2ccccc2[C@H](C(=O)NCC[NH+]2CCOCC2)[C@H]1c1cccc(Cl)c1 ZINC000034927650 569673119 /nfs/dbraw/zinc/67/31/19/569673119.db2.gz QPJOVTIPTGHNGV-BJKOFHAPSA-N 1 2 470.013 3.869 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccccc3C)CC2)=NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067287070 569684339 /nfs/dbraw/zinc/68/43/39/569684339.db2.gz HQQHUXMPMFZXOK-DEOSSOPVSA-N 1 2 480.634 3.710 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2)N1CCCc2ccccc21 ZINC000067291473 569685475 /nfs/dbraw/zinc/68/54/75/569685475.db2.gz VUPKNOXMEPQBRW-UHFFFAOYSA-N 1 2 464.566 3.951 50 0 JHAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2)N1CCCc2ccccc21 ZINC000067291473 569685476 /nfs/dbraw/zinc/68/54/76/569685476.db2.gz VUPKNOXMEPQBRW-UHFFFAOYSA-N 1 2 464.566 3.951 50 0 JHAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)N[C@@H]3CCc4ccccc43)[nH]c(=O)c2C1 ZINC000067291439 569685559 /nfs/dbraw/zinc/68/55/59/569685559.db2.gz JUIRSAWDTNHCIH-OAQYLSRUSA-N 1 2 476.602 3.645 50 0 JHAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)N[C@@H]3CCc4ccccc43)[nH]c(=O)c2C1 ZINC000067291439 569685561 /nfs/dbraw/zinc/68/55/61/569685561.db2.gz JUIRSAWDTNHCIH-OAQYLSRUSA-N 1 2 476.602 3.645 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CCN(c3ccc(C)cc3)[C@H](C)C2)NC(=O)N[C@H]1c1ccccc1OCC ZINC000067689729 569690065 /nfs/dbraw/zinc/69/00/65/569690065.db2.gz RFGUNPMDPIDTOY-IBVKSMDESA-N 1 2 492.620 3.776 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CCN(c3ccc(C)cc3)[C@H](C)C2)NC(=O)N[C@H]1c1ccccc1OCC ZINC000067689729 569690066 /nfs/dbraw/zinc/69/00/66/569690066.db2.gz RFGUNPMDPIDTOY-IBVKSMDESA-N 1 2 492.620 3.776 50 0 JHAALO CC[NH+](CC)Cc1nc(C2(NC(=O)c3cnc4c(cnn4C4CCCC4)c3)CCCC2)no1 ZINC000078720172 569706591 /nfs/dbraw/zinc/70/65/91/569706591.db2.gz LVANMMGZSLDSQN-UHFFFAOYSA-N 1 2 451.575 3.971 50 0 JHAALO CCn1c(C(=O)NCC[NH+]2CCOCC2)cc2cc(NC(=O)c3ccccc3Cl)ccc21 ZINC000095536214 569725665 /nfs/dbraw/zinc/72/56/65/569725665.db2.gz BTBGDKTXMVQTLV-UHFFFAOYSA-N 1 2 454.958 3.629 50 0 JHAALO C[NH+]1CCN(C(=O)C[C@@H](c2ccco2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000096113842 569732843 /nfs/dbraw/zinc/73/28/43/569732843.db2.gz XSNPSHZSXOSYGK-SFHVURJKSA-N 1 2 474.513 3.760 50 0 biogenic JHAALO CCCc1[nH]n(-c2ccccc2)c(=O)c1C1=C(N2CC[NH+](CC)CC2)C(=O)N(c2ccc(C)cc2)C1=O ZINC000035960742 569736671 /nfs/dbraw/zinc/73/66/71/569736671.db2.gz GLNRYNWBYADMSQ-UHFFFAOYSA-N 1 2 499.615 3.761 50 0 JHAALO COc1ccc(CCN2C(=O)[C@@H](CC(C)C)[NH2+]C23CCN(C(=O)c2ccc(F)cc2)CC3)cc1OC ZINC000036029681 569751246 /nfs/dbraw/zinc/75/12/46/569751246.db2.gz ASIVSDCLNFILHG-HSZRJFAPSA-N 1 2 497.611 3.864 50 0 JHAALO CC[C@H](C(=O)N1CC[NH+]([C@@H](C(=O)NCCc2ccccn2)C2CCCC2)CC1)c1ccccc1 ZINC000036251438 569758525 /nfs/dbraw/zinc/75/85/25/569758525.db2.gz YNPBHYPOVOOSMJ-IZZNHLLZSA-N 1 2 462.638 3.637 50 0 JHAALO COc1ccc(CCNC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 ZINC000036255576 569758812 /nfs/dbraw/zinc/75/88/12/569758812.db2.gz HFJALKOJWMLWPD-AREMUKBSSA-N 1 2 463.622 3.679 50 0 JHAALO COc1cc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)cc(OC)c1 ZINC000036311684 569759606 /nfs/dbraw/zinc/75/96/06/569759606.db2.gz ZTSMQSABMMPKBU-XMMPIXPASA-N 1 2 469.557 3.798 50 0 JHAALO CCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)Nc3ccc4c(c3)OCO4)C3CCCC3)CC2)cc1 ZINC000036311973 569759860 /nfs/dbraw/zinc/75/98/60/569759860.db2.gz JIKYQKIJZQHKBI-RUZDIDTESA-N 1 2 463.578 3.933 50 0 JHAALO CCn1cc(C[NH+]2CCN(c3nc(-c4ccc(OC)c(OC)c4)cc(C(F)F)n3)CC2)c(C)n1 ZINC000036614024 569778129 /nfs/dbraw/zinc/77/81/29/569778129.db2.gz LYTGAKWYKDUIFC-UHFFFAOYSA-N 1 2 472.540 3.945 50 0 JHAALO Nc1c2c(nn1-c1cccc(F)c1)nc(NCC[NH+]1CCOCC1)nc2-c1ccc(Cl)cc1 ZINC000037358458 569783758 /nfs/dbraw/zinc/78/37/58/569783758.db2.gz IKPFHOKBLMIVKP-UHFFFAOYSA-N 1 2 467.936 3.601 50 0 JHAALO O=C(CCn1c(Cc2c(Cl)cccc2Cl)nc2ccccc21)NCC[NH+]1CCOCC1 ZINC000037397267 569786662 /nfs/dbraw/zinc/78/66/62/569786662.db2.gz STQFAJAOWCVJCI-UHFFFAOYSA-N 1 2 461.393 3.772 50 0 JHAALO COc1ccccc1Cn1c(C(=O)NCC[NH+]2CCOCC2)cc2sc(Br)cc21 ZINC000037544280 569794167 /nfs/dbraw/zinc/79/41/67/569794167.db2.gz BYYOFZSCMUGCSI-UHFFFAOYSA-N 1 2 478.412 3.584 50 0 JHAALO Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CC[NH+](Cc2ccco2)CC1 ZINC000039997037 569813551 /nfs/dbraw/zinc/81/35/51/569813551.db2.gz CDYJSJCEDWQBER-UHFFFAOYSA-N 1 2 463.563 3.654 50 0 JHAALO COc1cc(C(=O)N2CCC[N@H+](CC(=O)NC(C)C)CC2)ccc1OCc1ccccc1Cl ZINC000040063325 569815349 /nfs/dbraw/zinc/81/53/49/569815349.db2.gz XNQJZDZNRXWCOY-UHFFFAOYSA-N 1 2 474.001 3.600 50 0 JHAALO COc1cc(C(=O)N2CCC[N@@H+](CC(=O)NC(C)C)CC2)ccc1OCc1ccccc1Cl ZINC000040063325 569815351 /nfs/dbraw/zinc/81/53/51/569815351.db2.gz XNQJZDZNRXWCOY-UHFFFAOYSA-N 1 2 474.001 3.600 50 0 JHAALO O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000102845462 569824284 /nfs/dbraw/zinc/82/42/84/569824284.db2.gz HXUKEERLRLKYTD-DHIUTWEWSA-N 1 2 451.517 3.581 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCCOc2ccc(F)cc2)cn3C2CC2)CC1 ZINC000051364271 569852080 /nfs/dbraw/zinc/85/20/80/569852080.db2.gz APBPYCUATCOMSB-UHFFFAOYSA-N 1 2 497.542 3.992 50 0 JHAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000229634213 570040722 /nfs/dbraw/zinc/04/07/22/570040722.db2.gz GGSTUHIKEGIRMV-KCXPTXFHSA-N 1 2 486.753 3.534 50 0 JHAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000229634213 570040723 /nfs/dbraw/zinc/04/07/23/570040723.db2.gz GGSTUHIKEGIRMV-KCXPTXFHSA-N 1 2 486.753 3.534 50 0 JHAALO CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CCN(c5cccc[nH+]5)C[C@H]43)C2=O)cc1 ZINC000248322454 570077557 /nfs/dbraw/zinc/07/75/57/570077557.db2.gz WJJVOBVNXCFQJH-ABYGYWHVSA-N 1 2 495.583 3.919 50 0 JHAALO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CC[NH+](C/C=C/c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000252694680 570094921 /nfs/dbraw/zinc/09/49/21/570094921.db2.gz OENXBRAOGMLWJQ-LQISPQGGSA-N 1 2 450.623 3.602 50 0 biogenic JHAALO Cc1ccc(C(=O)NC[C@@H](C)Oc2ccc(CN3CC[NH+](Cc4cccnc4)CC3)cc2)s1 ZINC000299778779 570176364 /nfs/dbraw/zinc/17/63/64/570176364.db2.gz NMXAEBAZJXXARX-HXUWFJFHSA-N 1 2 464.635 3.967 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000002261641 194158952 /nfs/dbraw/zinc/15/89/52/194158952.db2.gz NFVPGJVINOYYRR-AWEZNQCLSA-N 1 2 469.513 3.886 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000002261641 194158954 /nfs/dbraw/zinc/15/89/54/194158954.db2.gz NFVPGJVINOYYRR-AWEZNQCLSA-N 1 2 469.513 3.886 50 0 JHAALO CCOC(=O)Nc1ccc2c(C[N@H+](CC)CC(=O)Nc3ccccc3OC)cc(=O)oc2c1 ZINC000003421956 194319059 /nfs/dbraw/zinc/31/90/59/194319059.db2.gz HFMZNJDNMYHXML-UHFFFAOYSA-N 1 2 453.495 3.831 50 0 JHAALO CCOC(=O)Nc1ccc2c(C[N@@H+](CC)CC(=O)Nc3ccccc3OC)cc(=O)oc2c1 ZINC000003421956 194319062 /nfs/dbraw/zinc/31/90/62/194319062.db2.gz HFMZNJDNMYHXML-UHFFFAOYSA-N 1 2 453.495 3.831 50 0 JHAALO Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2n1 ZINC000009199039 194590817 /nfs/dbraw/zinc/59/08/17/194590817.db2.gz SPXOMCWIBFNVRQ-UHFFFAOYSA-N 1 2 458.591 3.849 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 ZINC000012604231 195049270 /nfs/dbraw/zinc/04/92/70/195049270.db2.gz KEGUBGJUGGWVJL-OAQYLSRUSA-N 1 2 490.988 3.519 50 0 JHAALO CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[N@H+](Cc2ccco2)Cc2ccccc2)c1 ZINC000012688180 195086729 /nfs/dbraw/zinc/08/67/29/195086729.db2.gz LOCRRVPSOSFHJC-UHFFFAOYSA-N 1 2 485.606 3.960 50 0 JHAALO CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[N@@H+](Cc2ccco2)Cc2ccccc2)c1 ZINC000012688180 195086734 /nfs/dbraw/zinc/08/67/34/195086734.db2.gz LOCRRVPSOSFHJC-UHFFFAOYSA-N 1 2 485.606 3.960 50 0 JHAALO COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCc1cn2cccc(C)c2[nH+]1 ZINC000012732618 195099105 /nfs/dbraw/zinc/09/91/05/195099105.db2.gz ALOCUAWGLOZKLG-UHFFFAOYSA-N 1 2 477.542 3.760 50 0 JHAALO NC(=O)c1c2c(sc1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc3c(c1)OCCCO3)CCCC2 ZINC000012762711 195111691 /nfs/dbraw/zinc/11/16/91/195111691.db2.gz BNJZMHHUBGRDFR-QGZVFWFLSA-N 1 2 455.580 3.663 50 0 JHAALO NC(=O)c1c2c(sc1NC(=O)C[N@H+]1CCC[C@@H]1c1ccc3c(c1)OCCCO3)CCCC2 ZINC000012762711 195111693 /nfs/dbraw/zinc/11/16/93/195111693.db2.gz BNJZMHHUBGRDFR-QGZVFWFLSA-N 1 2 455.580 3.663 50 0 JHAALO CCOC(=O)C1C(C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000012776579 195121318 /nfs/dbraw/zinc/12/13/18/195121318.db2.gz FXELADFTKFVIHT-XMSQKQJNSA-N 1 2 455.580 3.600 50 0 JHAALO CCOC(=O)C1C(C[N@H+](Cc2cccs2)C[C@H]2CCCO2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000012776579 195121319 /nfs/dbraw/zinc/12/13/19/195121319.db2.gz FXELADFTKFVIHT-XMSQKQJNSA-N 1 2 455.580 3.600 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)NC(=O)N[C@@H]1c1ccccc1 ZINC000012776579 195121322 /nfs/dbraw/zinc/12/13/22/195121322.db2.gz FXELADFTKFVIHT-XMSQKQJNSA-N 1 2 455.580 3.600 50 0 JHAALO CCOC(=O)C1=C(C[N@H+](Cc2cccs2)C[C@H]2CCCO2)NC(=O)N[C@@H]1c1ccccc1 ZINC000012776579 195121323 /nfs/dbraw/zinc/12/13/23/195121323.db2.gz FXELADFTKFVIHT-XMSQKQJNSA-N 1 2 455.580 3.600 50 0 JHAALO Cn1c([C@H]2COc3ccccc3O2)nn(C[N@@H+]2CCC[C@@H](C(=O)Nc3ccccc3)C2)c1=S ZINC000012884233 195170024 /nfs/dbraw/zinc/17/00/24/195170024.db2.gz LHKNWDADNAWQQP-DYESRHJHSA-N 1 2 465.579 3.772 50 0 JHAALO Cn1c([C@H]2COc3ccccc3O2)nn(C[N@H+]2CCC[C@@H](C(=O)Nc3ccccc3)C2)c1=S ZINC000012884233 195170026 /nfs/dbraw/zinc/17/00/26/195170026.db2.gz LHKNWDADNAWQQP-DYESRHJHSA-N 1 2 465.579 3.772 50 0 JHAALO COc1cc(-c2nc(C)c(C(=O)N3CC[NH+](CCc4ccncc4)CC3)s2)cc(OC)c1OC ZINC000020714237 195205927 /nfs/dbraw/zinc/20/59/27/195205927.db2.gz JBLBJQQCVSFEEG-UHFFFAOYSA-N 1 2 482.606 3.540 50 0 JHAALO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)[C@H](C)[NH+]2CCOCC2)C1 ZINC000020998920 195265238 /nfs/dbraw/zinc/26/52/38/195265238.db2.gz BBVAQJSOXHTUNU-JTHBVZDNSA-N 1 2 471.605 3.941 50 0 JHAALO CCOc1ccc(C[N@@H+]2CCc3nc(N4CCN(c5ccccc5)CC4)ncc3C2)cc1OC ZINC000021039623 195270315 /nfs/dbraw/zinc/27/03/15/195270315.db2.gz GJDODBMZMQGRRH-UHFFFAOYSA-N 1 2 459.594 3.769 50 0 JHAALO CCOc1ccc(C[N@H+]2CCc3nc(N4CCN(c5ccccc5)CC4)ncc3C2)cc1OC ZINC000021039623 195270317 /nfs/dbraw/zinc/27/03/17/195270317.db2.gz GJDODBMZMQGRRH-UHFFFAOYSA-N 1 2 459.594 3.769 50 0 JHAALO CCn1c(S[C@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)nnc1-c1ccc(OC)cc1 ZINC000021184909 195291007 /nfs/dbraw/zinc/29/10/07/195291007.db2.gz RDYWBCJPJXNBDY-LJQANCHMSA-N 1 2 465.623 3.799 50 0 JHAALO O=C(c1ccc(CN2c3cc(-c4ccccc4)nn3CCC2=O)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000021531109 195309439 /nfs/dbraw/zinc/30/94/39/195309439.db2.gz AWEYDTYVZUDKSQ-UHFFFAOYSA-N 1 2 492.583 3.844 50 0 JHAALO CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)C[NH+]1CCN(c2ccccc2F)CC1 ZINC000058022621 195362848 /nfs/dbraw/zinc/36/28/48/195362848.db2.gz FTBIXHQJYBWMJR-UHFFFAOYSA-N 1 2 479.552 3.822 50 0 JHAALO C=C1C(N2CC[NH+](C3CCCCC3)CC2)=NS(=O)(=O)C1c1cccc(Br)c1 ZINC000058130734 195365056 /nfs/dbraw/zinc/36/50/56/195365056.db2.gz KSEISQQRBYQWLS-UHFFFAOYSA-N 1 2 452.418 3.872 50 0 JHAALO CC[C@@H](C)[N@H+](Cc1nc(C(=O)NCCc2ccccn2)co1)Cc1cc(OC)ccc1OC ZINC000096280070 130025011 /nfs/dbraw/zinc/02/50/11/130025011.db2.gz XXKOKZOMVPXQDI-GOSISDBHSA-N 1 2 452.555 3.860 50 0 JHAALO CC[C@@H](C)[N@@H+](Cc1nc(C(=O)NCCc2ccccn2)co1)Cc1cc(OC)ccc1OC ZINC000096280070 130025012 /nfs/dbraw/zinc/02/50/12/130025012.db2.gz XXKOKZOMVPXQDI-GOSISDBHSA-N 1 2 452.555 3.860 50 0 JHAALO CC(C)Cn1c(SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)nnc1-c1ccccc1F ZINC000027122878 519487430 /nfs/dbraw/zinc/48/74/30/519487430.db2.gz YXFMAVHCZUVCDG-UHFFFAOYSA-N 1 2 497.640 3.981 50 0 JHAALO CCCC(=O)OC[C@@H](O)C[N@@H+](Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156667 519880708 /nfs/dbraw/zinc/88/07/08/519880708.db2.gz AWZWZKDJRNKNGW-SFHVURJKSA-N 1 2 469.607 3.570 50 0 JHAALO CCCC(=O)OC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156667 519880709 /nfs/dbraw/zinc/88/07/09/519880709.db2.gz AWZWZKDJRNKNGW-SFHVURJKSA-N 1 2 469.607 3.570 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CCN(c3cccc(C)c3)[C@H](C)C2)NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000036080263 520517459 /nfs/dbraw/zinc/51/74/59/520517459.db2.gz XYSCFKMPFKUIBS-HOYKHHGWSA-N 1 2 466.557 3.516 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CCN(c3cccc(C)c3)[C@H](C)C2)NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000036080263 520517468 /nfs/dbraw/zinc/51/74/68/520517468.db2.gz XYSCFKMPFKUIBS-HOYKHHGWSA-N 1 2 466.557 3.516 50 0 JHAALO CCOC(=O)C1C(C[N@@H+]2CCN(c3cccc(C)c3)[C@H](C)C2)=NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000036080263 520517472 /nfs/dbraw/zinc/51/74/72/520517472.db2.gz XYSCFKMPFKUIBS-HOYKHHGWSA-N 1 2 466.557 3.516 50 0 JHAALO CCOC(=O)C1C(C[N@H+]2CCN(c3cccc(C)c3)[C@H](C)C2)=NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000036080263 520517477 /nfs/dbraw/zinc/51/74/77/520517477.db2.gz XYSCFKMPFKUIBS-HOYKHHGWSA-N 1 2 466.557 3.516 50 0 JHAALO CCOC(=O)N1CC[NH+](Cc2ccc(OC[C@@H]3CCCN(C(=O)c4csc(C)n4)C3)cc2)CC1 ZINC000014992215 520955891 /nfs/dbraw/zinc/95/58/91/520955891.db2.gz KGOMYJKDNNSGTP-OAQYLSRUSA-N 1 2 486.638 3.657 50 0 JHAALO CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)CC1 ZINC000012517570 521666351 /nfs/dbraw/zinc/66/63/51/521666351.db2.gz ZAFHOHDAEAZUTI-MRXNPFEDSA-N 1 2 457.003 3.627 50 0 JHAALO COc1c2c(cc3c1[C@H](c1nnnn1C(c1ccccc1)c1ccccc1)[N@H+](C)CC3)OCO2 ZINC000020411754 521889737 /nfs/dbraw/zinc/88/97/37/521889737.db2.gz ZUZDQSZIJREPKL-HSZRJFAPSA-N 1 2 455.518 3.625 50 0 biogenic JHAALO COc1c2c(cc3c1[C@H](c1nnnn1C(c1ccccc1)c1ccccc1)[N@@H+](C)CC3)OCO2 ZINC000020411754 521889744 /nfs/dbraw/zinc/88/97/44/521889744.db2.gz ZUZDQSZIJREPKL-HSZRJFAPSA-N 1 2 455.518 3.625 50 0 biogenic JHAALO COc1cc(C[NH+]2CCN(CC(=O)Nc3cccc4nonc43)CC2)ccc1OCc1ccccc1 ZINC000022752358 522380827 /nfs/dbraw/zinc/38/08/27/522380827.db2.gz SSRSMZYFTATDIQ-UHFFFAOYSA-N 1 2 487.560 3.567 50 0 JHAALO COc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3sc4c(c3c2=O)CC[N@H+](C)C4)cc1 ZINC000020393389 523320545 /nfs/dbraw/zinc/32/05/45/523320545.db2.gz WTLYMMBBAQTHNZ-UHFFFAOYSA-N 1 2 484.647 3.548 50 0 JHAALO COc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3sc4c(c3c2=O)CC[N@@H+](C)C4)cc1 ZINC000020393389 523320556 /nfs/dbraw/zinc/32/05/56/523320556.db2.gz WTLYMMBBAQTHNZ-UHFFFAOYSA-N 1 2 484.647 3.548 50 0 JHAALO COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022851287 523706290 /nfs/dbraw/zinc/70/62/90/523706290.db2.gz CGWLVJBPECQQKB-DEOSSOPVSA-N 1 2 459.546 3.717 50 0 JHAALO COCC[N@@H+](Cc1nc(=O)c2c(-c3ccc(OC)cc3)csc2[nH]1)C[C@H](O)COc1ccccc1 ZINC000036207831 523776312 /nfs/dbraw/zinc/77/63/12/523776312.db2.gz IMONYBVJYXRNHY-IBGZPJMESA-N 1 2 495.601 3.549 50 0 JHAALO COCC[N@H+](Cc1nc(=O)c2c(-c3ccc(OC)cc3)csc2[nH]1)C[C@H](O)COc1ccccc1 ZINC000036207831 523776318 /nfs/dbraw/zinc/77/63/18/523776318.db2.gz IMONYBVJYXRNHY-IBGZPJMESA-N 1 2 495.601 3.549 50 0 JHAALO COCC[N@@H+](Cc1nc(=O)c2c(-c3ccc(OC)cc3)csc2[nH]1)C[C@@H](O)COc1ccccc1 ZINC000036207832 523776619 /nfs/dbraw/zinc/77/66/19/523776619.db2.gz IMONYBVJYXRNHY-LJQANCHMSA-N 1 2 495.601 3.549 50 0 JHAALO COCC[N@H+](Cc1nc(=O)c2c(-c3ccc(OC)cc3)csc2[nH]1)C[C@@H](O)COc1ccccc1 ZINC000036207832 523776625 /nfs/dbraw/zinc/77/66/25/523776625.db2.gz IMONYBVJYXRNHY-LJQANCHMSA-N 1 2 495.601 3.549 50 0 JHAALO CCc1cc(N2CCOCC2)nc(SCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)[nH+]1 ZINC000036028320 523796930 /nfs/dbraw/zinc/79/69/30/523796930.db2.gz MSWKGQDNLGYHQL-UHFFFAOYSA-N 1 2 492.601 3.827 50 0 JHAALO CCc1cc2c(ncnc2N2CCC[C@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)s1 ZINC000033078314 523850321 /nfs/dbraw/zinc/85/03/21/523850321.db2.gz UBHLPTHRCOEFCL-IBGZPJMESA-N 1 2 493.633 3.543 50 0 JHAALO COCCNC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072189 523929708 /nfs/dbraw/zinc/92/97/08/523929708.db2.gz OMZCEGNMMZPINT-UHFFFAOYSA-N 1 2 450.514 3.916 50 0 JHAALO COCCNC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072189 523929715 /nfs/dbraw/zinc/92/97/15/523929715.db2.gz OMZCEGNMMZPINT-UHFFFAOYSA-N 1 2 450.514 3.916 50 0 JHAALO COc1ccc(CCNC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc(C)c3)CC2)cc1 ZINC000036255640 523965704 /nfs/dbraw/zinc/96/57/04/523965704.db2.gz DHGOSZMQFAOBHP-AREMUKBSSA-N 1 2 463.622 3.679 50 0 JHAALO C[N@@H+]1CCc2c(sc3nc(SCC(=O)N4CCCCC4)n(-c4ccccc4)c(=O)c32)C1 ZINC000020357915 523995563 /nfs/dbraw/zinc/99/55/63/523995563.db2.gz PLIYIEVFWOCUTO-UHFFFAOYSA-N 1 2 454.621 3.540 50 0 JHAALO C[N@H+]1CCc2c(sc3nc(SCC(=O)N4CCCCC4)n(-c4ccccc4)c(=O)c32)C1 ZINC000020357915 523995569 /nfs/dbraw/zinc/99/55/69/523995569.db2.gz PLIYIEVFWOCUTO-UHFFFAOYSA-N 1 2 454.621 3.540 50 0 JHAALO COc1ccc(NC(=O)N2CC[NH+]([C@H](C(=O)NCc3cccc(F)c3)C3CCCC3)CC2)cc1 ZINC000036310563 524548779 /nfs/dbraw/zinc/54/87/79/524548779.db2.gz VNYUBOOOBSDNIY-DEOSSOPVSA-N 1 2 468.573 3.859 50 0 JHAALO Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCC2(C[C@@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000014953734 524908787 /nfs/dbraw/zinc/90/87/87/524908787.db2.gz JKFMBDVYVZSUHI-IFMALSPDSA-N 1 2 497.039 3.788 50 0 JHAALO Cc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc21 ZINC000022997325 524999105 /nfs/dbraw/zinc/99/91/05/524999105.db2.gz LZEFRQKUZNFXHJ-UHFFFAOYSA-N 1 2 453.564 3.745 50 0 JHAALO COc1ccc(S(=O)(=O)N(CCC[NH+]2CCOCC2)Cc2cccc3ccccc32)cc1 ZINC000020479885 525013460 /nfs/dbraw/zinc/01/34/60/525013460.db2.gz NGCWJFOUXSYGTH-UHFFFAOYSA-N 1 2 454.592 3.762 50 0 JHAALO Cc1ccccc1Cc1c(C(=O)NCCCn2cc[nH+]c2)c(=O)cc(C)n1Cc1ccccn1 ZINC000012246612 525201781 /nfs/dbraw/zinc/20/17/81/525201781.db2.gz HYZOJNXYBUGNLG-UHFFFAOYSA-N 1 2 455.562 3.516 50 0 JHAALO COc1ccc2[nH]c(CCNC(=O)c3cn(C4CCCC4)cc(C(=O)N(C)CC(C)C)c3=O)[nH+]c2c1 ZINC000012218225 525663632 /nfs/dbraw/zinc/66/36/32/525663632.db2.gz UIDGAUIWUUPIHY-UHFFFAOYSA-N 1 2 493.608 3.549 50 0 JHAALO COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3F)CC2)c1 ZINC000016838787 525821010 /nfs/dbraw/zinc/82/10/10/525821010.db2.gz CLESYFHZTRCHRY-XMMPIXPASA-N 1 2 477.536 3.856 50 0 JHAALO CSc1ccc(C[C@@]2(CCC(=O)N3CC[NH+](Cc4cccc(F)c4)CC3)CCC(=O)N2)cc1 ZINC000014981773 526009401 /nfs/dbraw/zinc/00/94/01/526009401.db2.gz PQWSXUYIHMYQMB-SANMLTNESA-N 1 2 469.626 3.864 50 0 JHAALO CSc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000016742477 526078438 /nfs/dbraw/zinc/07/84/38/526078438.db2.gz DQBJMRKFJHUDIV-QFIPXVFZSA-N 1 2 468.550 3.922 50 0 JHAALO O=C(c1c[nH]nc1-c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000045728063 526584417 /nfs/dbraw/zinc/58/44/17/526584417.db2.gz FBWQIENOAJZAIY-UHFFFAOYSA-N 1 2 472.467 3.825 50 0 JHAALO O=C(COCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)Nc1nncs1 ZINC000048303160 526929535 /nfs/dbraw/zinc/92/95/35/526929535.db2.gz XSNRRXGTUCFNEV-QFIPXVFZSA-N 1 2 472.014 3.554 50 0 JHAALO Cc1[nH+]c2cc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2n1-c1ccccc1 ZINC000006198981 527129722 /nfs/dbraw/zinc/12/97/22/527129722.db2.gz PJCACIWCQUYEQI-UHFFFAOYSA-N 1 2 476.558 3.607 50 0 JHAALO O=c1nc(CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)[nH]c2sc(-c3ccccc3)cc21 ZINC000022789406 527438439 /nfs/dbraw/zinc/43/84/39/527438439.db2.gz VXSYYVMOXTZNMS-UHFFFAOYSA-N 1 2 458.587 3.904 50 0 JHAALO O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(C[C@@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000014956692 527606330 /nfs/dbraw/zinc/60/63/30/527606330.db2.gz VYBLHQNIWHXLSO-MECCDNJOSA-N 1 2 464.997 3.726 50 0 JHAALO COc1ccc(NC(C)=O)cc1NC(=O)CSc1[nH+]cnc2c1cnn2Cc1ccccc1 ZINC000002442740 554210775 /nfs/dbraw/zinc/21/07/75/554210775.db2.gz ZZPWASYJKDHPEY-UHFFFAOYSA-N 1 2 462.535 3.572 50 0 JHAALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000008756234 554658569 /nfs/dbraw/zinc/65/85/69/554658569.db2.gz ZUGIWKUQCHJXIF-UHFFFAOYSA-N 1 2 464.751 3.762 50 0 JHAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000008756234 554658573 /nfs/dbraw/zinc/65/85/73/554658573.db2.gz ZUGIWKUQCHJXIF-UHFFFAOYSA-N 1 2 464.751 3.762 50 0 JHAALO COc1ccc(NC(=O)C[N@H+]2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000008882784 554777592 /nfs/dbraw/zinc/77/75/92/554777592.db2.gz OGNJCOBOBSLYTC-UHFFFAOYSA-N 1 2 469.607 3.598 50 0 JHAALO COc1ccc(NC(=O)C[N@@H+]2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000008882784 554777594 /nfs/dbraw/zinc/77/75/94/554777594.db2.gz OGNJCOBOBSLYTC-UHFFFAOYSA-N 1 2 469.607 3.598 50 0 JHAALO COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(N)cc(C)[nH+]2)cc1OC ZINC000009118071 554907768 /nfs/dbraw/zinc/90/77/68/554907768.db2.gz IUKQOTUIXJGFDE-MRXNPFEDSA-N 1 2 469.592 3.916 50 0 JHAALO CC[N@H+](CCCNC(=O)[C@@H]1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1)c1ccccc1 ZINC000009118950 554909309 /nfs/dbraw/zinc/90/93/09/554909309.db2.gz FKDHBTGIVHYMJR-OAQYLSRUSA-N 1 2 463.582 3.994 50 0 JHAALO CC[N@@H+](CCCNC(=O)[C@@H]1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1)c1ccccc1 ZINC000009118950 554909311 /nfs/dbraw/zinc/90/93/11/554909311.db2.gz FKDHBTGIVHYMJR-OAQYLSRUSA-N 1 2 463.582 3.994 50 0 JHAALO CCc1ccc(S(=O)(=O)c2cn(CC)c3cc(N4CC[NH+](CC)CC4)c(F)cc3c2=O)cc1 ZINC000009119221 554909755 /nfs/dbraw/zinc/90/97/55/554909755.db2.gz YJWKPYIMDBQNIG-UHFFFAOYSA-N 1 2 471.598 3.698 50 0 JHAALO Cc1cc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)c2ccccc2[nH+]1 ZINC000009153171 554941968 /nfs/dbraw/zinc/94/19/68/554941968.db2.gz XKNSSJZJAVENPO-UHFFFAOYSA-N 1 2 458.499 3.535 50 0 JHAALO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2)cc1 ZINC000009466468 555242359 /nfs/dbraw/zinc/24/23/59/555242359.db2.gz XKVFZDXLGBNFBA-DEOSSOPVSA-N 1 2 490.585 3.773 50 0 JHAALO CCn1c(C[N@@H+]2CCC[C@H]2c2ccc(OC)cc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000009467486 555244759 /nfs/dbraw/zinc/24/47/59/555244759.db2.gz FCHIJWQNOZEBQI-NRFANRHFSA-N 1 2 472.611 3.661 50 0 JHAALO CCn1c(C[N@H+]2CCC[C@H]2c2ccc(OC)cc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000009467486 555244762 /nfs/dbraw/zinc/24/47/62/555244762.db2.gz FCHIJWQNOZEBQI-NRFANRHFSA-N 1 2 472.611 3.661 50 0 JHAALO C[N@H+](CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)Cc1cnn(-c2ccccc2)c1 ZINC000009548584 555345094 /nfs/dbraw/zinc/34/50/94/555345094.db2.gz SMFQKCFOXVPYIQ-UHFFFAOYSA-N 1 2 467.573 3.915 50 0 JHAALO C[N@@H+](CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)Cc1cnn(-c2ccccc2)c1 ZINC000009548584 555345099 /nfs/dbraw/zinc/34/50/99/555345099.db2.gz SMFQKCFOXVPYIQ-UHFFFAOYSA-N 1 2 467.573 3.915 50 0 JHAALO O=C(C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccccc1C(=O)c1ccccc1 ZINC000009549914 555348142 /nfs/dbraw/zinc/34/81/42/555348142.db2.gz SJXZZQAEIJJBPI-UHFFFAOYSA-N 1 2 485.540 3.936 50 0 JHAALO C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009671839 555392307 /nfs/dbraw/zinc/39/23/07/555392307.db2.gz MOLHHJSGTWTZGX-MOPGFXCFSA-N 1 2 452.580 3.926 50 0 JHAALO CC[N@H+](CCCNC(=O)CN1c2c(C)nn(-c3ccccc3)c2SCC1=O)c1cccc(C)c1 ZINC000009687012 555415223 /nfs/dbraw/zinc/41/52/23/555415223.db2.gz XSEWMOQNGHGORA-UHFFFAOYSA-N 1 2 477.634 3.961 50 0 JHAALO CC[N@@H+](CCCNC(=O)CN1c2c(C)nn(-c3ccccc3)c2SCC1=O)c1cccc(C)c1 ZINC000009687012 555415225 /nfs/dbraw/zinc/41/52/25/555415225.db2.gz XSEWMOQNGHGORA-UHFFFAOYSA-N 1 2 477.634 3.961 50 0 JHAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)CC2 ZINC000009782276 555502931 /nfs/dbraw/zinc/50/29/31/555502931.db2.gz LSOQYRYIDNVBKD-UHFFFAOYSA-N 1 2 459.546 3.631 50 0 JHAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)CC2 ZINC000009782276 555502933 /nfs/dbraw/zinc/50/29/33/555502933.db2.gz LSOQYRYIDNVBKD-UHFFFAOYSA-N 1 2 459.546 3.631 50 0 JHAALO COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019882107 555527364 /nfs/dbraw/zinc/52/73/64/555527364.db2.gz UQAWEHFSOQYIMV-QFIPXVFZSA-N 1 2 468.937 3.723 50 0 JHAALO COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000019882116 555527405 /nfs/dbraw/zinc/52/74/05/555527405.db2.gz MNOYZCPFFYKJPT-QHCPKHFHSA-N 1 2 498.963 3.731 50 0 JHAALO O=C(CCc1ccccc1)Nc1nnc(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)s1 ZINC000019899304 555534864 /nfs/dbraw/zinc/53/48/64/555534864.db2.gz VOYYGVQKNUMXJI-UHFFFAOYSA-N 1 2 481.647 3.546 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)COc3ccc4ccccc4c3Cl)CC2)cc1 ZINC000019910867 555537440 /nfs/dbraw/zinc/53/74/40/555537440.db2.gz JQWNFUXFPHPPQV-HXUWFJFHSA-N 1 2 475.010 3.548 50 0 JHAALO Cc1c2occ(-c3ccccc3)c2cc2c(C)c(CC(=O)NCC[NH+]3CCOCC3)c(=O)oc12 ZINC000013628351 555540247 /nfs/dbraw/zinc/54/02/47/555540247.db2.gz NNZLHFLCJHJFPH-UHFFFAOYSA-N 1 2 460.530 3.814 50 0 JHAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1cc(Cl)ccc1Cl ZINC000019929039 555545432 /nfs/dbraw/zinc/54/54/32/555545432.db2.gz OAEQJMHBRCQADL-VMPITWQZSA-N 1 2 482.433 3.617 50 0 JHAALO S=C1N=NC(c2ccc(COc3ccc(Br)cc3)o2)N1CCC[NH+]1CCOCC1 ZINC000020028571 555603845 /nfs/dbraw/zinc/60/38/45/555603845.db2.gz UOMRGJODNDBXRG-UHFFFAOYSA-N 1 2 479.400 3.891 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000020214186 555709049 /nfs/dbraw/zinc/70/90/49/555709049.db2.gz CRLGULOJUYHMBF-XMMPIXPASA-N 1 2 483.012 3.950 50 0 JHAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1 ZINC000014190125 555728567 /nfs/dbraw/zinc/72/85/67/555728567.db2.gz RBHZYQWOEGSZKI-LADGPHEKSA-N 1 2 470.013 3.690 50 0 JHAALO COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000014228739 555736401 /nfs/dbraw/zinc/73/64/01/555736401.db2.gz URSJEEGRWUQZFT-UHFFFAOYSA-N 1 2 453.546 3.964 50 0 JHAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000014230595 555737034 /nfs/dbraw/zinc/73/70/34/555737034.db2.gz VPNGQLLGQZFIGH-UHFFFAOYSA-N 1 2 479.602 3.607 50 0 JHAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccc(F)cc2)CC1)c1ccc2ccccc2c1 ZINC000011666009 555795620 /nfs/dbraw/zinc/79/56/20/555795620.db2.gz IRWSGAMTJHMTAM-UHFFFAOYSA-N 1 2 495.562 3.875 50 0 JHAALO CC[C@H](C)n1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)nn(C[NH+]2CCC(C)CC2)c1=S ZINC000014356758 555796009 /nfs/dbraw/zinc/79/60/09/555796009.db2.gz GRDMWTDINULCPT-IBGZPJMESA-N 1 2 493.699 3.762 50 0 JHAALO COCc1nc2cc(NC(=O)Cc3ccccc3)cc(C(=O)N(C)Cc3c[nH+]c4ccccn34)c2n1C ZINC000011784080 555815475 /nfs/dbraw/zinc/81/54/75/555815475.db2.gz CWLOFIXWRRBWLR-UHFFFAOYSA-N 1 2 496.571 3.821 50 0 JHAALO O=C(NCCCc1ccccc1)c1nn(Cc2ccncc2)c2c1C[N@H+](Cc1cccc(O)c1)CC2 ZINC000014534117 555822541 /nfs/dbraw/zinc/82/25/41/555822541.db2.gz WPYIXJXUVSKNIO-UHFFFAOYSA-N 1 2 481.600 3.953 50 0 JHAALO O=C(NCCCc1ccccc1)c1nn(Cc2ccncc2)c2c1C[N@@H+](Cc1cccc(O)c1)CC2 ZINC000014534117 555822545 /nfs/dbraw/zinc/82/25/45/555822545.db2.gz WPYIXJXUVSKNIO-UHFFFAOYSA-N 1 2 481.600 3.953 50 0 JHAALO COc1ccccc1Cn1c(=O)c2ccc(C(=O)N3CC[NH+](C4CCCCC4)CC3)cc2[nH]c1=S ZINC000020645603 555846911 /nfs/dbraw/zinc/84/69/11/555846911.db2.gz LQNZWCBKCHCYQU-UHFFFAOYSA-N 1 2 492.645 3.833 50 0 JHAALO C[C@H](Sc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)C(=O)N1c2ccccc2C[C@@H]1C ZINC000022055971 555867132 /nfs/dbraw/zinc/86/71/32/555867132.db2.gz BQPXRLGVMFDACS-PMACEKPBSA-N 1 2 492.645 3.577 50 0 JHAALO CCOc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc(Br)c1OC ZINC000022085275 555872514 /nfs/dbraw/zinc/87/25/14/555872514.db2.gz GNPCWJPQJJDNLX-UHFFFAOYSA-N 1 2 477.355 3.543 50 0 JHAALO O=C(CCNC(=O)c1ccco1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022096167 555873997 /nfs/dbraw/zinc/87/39/97/555873997.db2.gz LPMWCIAHRRELSY-UHFFFAOYSA-N 1 2 453.489 3.612 50 0 JHAALO Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@H](C[NH+]3CCOCC3)c3ccccc3)c2)cc1 ZINC000022201136 555884644 /nfs/dbraw/zinc/88/46/44/555884644.db2.gz JOCABHFNPNWXLO-RUZDIDTESA-N 1 2 479.602 3.599 50 0 JHAALO COc1ccc(/C=C/C[N@H+]2CCc3c(C(=O)N(C)[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc1 ZINC000012036599 555889830 /nfs/dbraw/zinc/88/98/30/555889830.db2.gz ITGQEVXQFAUNIW-CYXJOQHWSA-N 1 2 491.588 3.863 50 0 JHAALO COc1ccc(/C=C/C[N@@H+]2CCc3c(C(=O)N(C)[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc1 ZINC000012036599 555889832 /nfs/dbraw/zinc/88/98/32/555889832.db2.gz ITGQEVXQFAUNIW-CYXJOQHWSA-N 1 2 491.588 3.863 50 0 JHAALO Cn1c(C2CCC2)nc2cc(C(=O)NCCc3cn4ccccc4[nH+]3)cc(NC(=O)[C@H]3CCCO3)c21 ZINC000012240569 555945158 /nfs/dbraw/zinc/94/51/58/555945158.db2.gz DXHRPTXIXPCRDK-JOCHJYFZSA-N 1 2 486.576 3.579 50 0 JHAALO C[C@@H](C(=O)NCc1ccccc1Cl)[NH+]1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000022915624 555970269 /nfs/dbraw/zinc/97/02/69/555970269.db2.gz SEZNGWFYSBWIID-INIZCTEOSA-N 1 2 482.934 3.620 50 0 JHAALO COc1ccc(CN2CC[NH+](CC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)CC2)cc1F ZINC000022930134 555983498 /nfs/dbraw/zinc/98/34/98/555983498.db2.gz TZHZYPUWRSCIFQ-HXUWFJFHSA-N 1 2 482.625 3.968 50 0 JHAALO COc1ccc(C[NH+]2CCN(CC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)CC2)cc1F ZINC000022930134 555983499 /nfs/dbraw/zinc/98/34/99/555983499.db2.gz TZHZYPUWRSCIFQ-HXUWFJFHSA-N 1 2 482.625 3.968 50 0 JHAALO CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1-c1ccccc1 ZINC000022998035 555998033 /nfs/dbraw/zinc/99/80/33/555998033.db2.gz YXFROOGTASXJQI-UHFFFAOYSA-N 1 2 459.546 3.694 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1C[N@@H+]1CCC[C@@H]1c1cccn1C ZINC000012530864 556000954 /nfs/dbraw/zinc/00/09/54/556000954.db2.gz OVWIDZQXVPKHKD-HSZRJFAPSA-N 1 2 455.628 3.906 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1C[N@H+]1CCC[C@@H]1c1cccn1C ZINC000012530864 556000956 /nfs/dbraw/zinc/00/09/56/556000956.db2.gz OVWIDZQXVPKHKD-HSZRJFAPSA-N 1 2 455.628 3.906 50 0 JHAALO NC(=O)c1ccc(NC(=O)CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(Cl)cc2)cc1 ZINC000012532809 556004011 /nfs/dbraw/zinc/00/40/11/556004011.db2.gz LYWHKAYDQQVSCB-UHFFFAOYSA-N 1 2 485.013 3.736 50 0 JHAALO Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc21)[NH+]1CCOCC1 ZINC000023107764 556008821 /nfs/dbraw/zinc/00/88/21/556008821.db2.gz SGWFMTGHWKHASJ-QHCPKHFHSA-N 1 2 451.954 3.930 50 0 JHAALO CC(C)n1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000023108702 556009496 /nfs/dbraw/zinc/00/94/96/556009496.db2.gz BOZLDIOTTMBAEU-UHFFFAOYSA-N 1 2 473.552 3.817 50 0 JHAALO CCOC(=O)c1cc(NC(=O)CSCc2cn3cc(C)ccc3[nH+]2)cc(C(=O)OCC)c1 ZINC000012547426 556024018 /nfs/dbraw/zinc/02/40/18/556024018.db2.gz GREQKIHJVATEGR-UHFFFAOYSA-N 1 2 455.536 3.868 50 0 JHAALO COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](Cc2ccccc2)C3)cc(OC)c1OC ZINC000023153792 556024621 /nfs/dbraw/zinc/02/46/21/556024621.db2.gz MPWCYWQWCXHORD-UHFFFAOYSA-N 1 2 481.574 3.683 50 0 JHAALO COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](Cc2ccccc2)C3)cc(OC)c1OC ZINC000023153792 556024623 /nfs/dbraw/zinc/02/46/23/556024623.db2.gz MPWCYWQWCXHORD-UHFFFAOYSA-N 1 2 481.574 3.683 50 0 JHAALO COc1ccc(C(=O)OCc2cn3cccc(C)c3[nH+]2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000012550346 556031431 /nfs/dbraw/zinc/03/14/31/556031431.db2.gz PRDMJIYLTUFIJE-UHFFFAOYSA-N 1 2 479.558 3.829 50 0 JHAALO CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000012553070 556036638 /nfs/dbraw/zinc/03/66/38/556036638.db2.gz HROBTHNLKSATRP-INIZCTEOSA-N 1 2 485.585 3.899 50 0 JHAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccccc1 ZINC000012556877 556043521 /nfs/dbraw/zinc/04/35/21/556043521.db2.gz QYFKETXQKZFBTQ-VWLOTQADSA-N 1 2 486.597 3.687 50 0 JHAALO O=C(NCc1nnc2n1CC[N@@H+](Cc1nc(-c3ccccc3)cs1)CC2)c1c(F)cccc1F ZINC000023337708 556047165 /nfs/dbraw/zinc/04/71/65/556047165.db2.gz AZRPQPXTCIMAPG-UHFFFAOYSA-N 1 2 480.544 3.668 50 0 JHAALO O=C(NCc1nnc2n1CC[N@H+](Cc1nc(-c3ccccc3)cs1)CC2)c1c(F)cccc1F ZINC000023337708 556047169 /nfs/dbraw/zinc/04/71/69/556047169.db2.gz AZRPQPXTCIMAPG-UHFFFAOYSA-N 1 2 480.544 3.668 50 0 JHAALO CCCN1CC[NH+]([C@@H]2CCc3c(sc4ncn(CCc5ccc(F)cc5)c(=O)c34)C2)CC1 ZINC000023362489 556049308 /nfs/dbraw/zinc/04/93/08/556049308.db2.gz FZKXHQLWSLIQBS-HXUWFJFHSA-N 1 2 454.615 3.725 50 0 JHAALO COc1ccc(CC(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000015882012 556054559 /nfs/dbraw/zinc/05/45/59/556054559.db2.gz AONLHLAXSUWYEZ-VWLOTQADSA-N 1 2 473.573 3.646 50 0 JHAALO COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)cc1OC ZINC000015882015 556054733 /nfs/dbraw/zinc/05/47/33/556054733.db2.gz YDVYPINLPGNPBD-HSZRJFAPSA-N 1 2 489.572 3.726 50 0 JHAALO O=C(c1cc(F)c(F)cc1F)N1CCN(c2nccc(-c3ccc(-n4cc[nH+]c4)cc3)n2)CC1 ZINC000023461730 556072445 /nfs/dbraw/zinc/07/24/45/556072445.db2.gz YBDVHYCPJFOJRG-UHFFFAOYSA-N 1 2 464.451 3.709 50 0 JHAALO O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000023844691 556091213 /nfs/dbraw/zinc/09/12/13/556091213.db2.gz CSIGVUPVOLPVDJ-QHCPKHFHSA-N 1 2 494.533 3.745 50 0 JHAALO Cc1nn(Cc2ccc(C)cc2)c(Cl)c1C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023908587 556100427 /nfs/dbraw/zinc/10/04/27/556100427.db2.gz ZJHXFZFRBXSJDW-UHFFFAOYSA-N 1 2 452.986 3.964 50 0 JHAALO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)[N@@H+]1CCC[C@@H](C(=O)OCC)C1)C[C@@H](C)CC2 ZINC000015982012 556100513 /nfs/dbraw/zinc/10/05/13/556100513.db2.gz SBDAJXJFPZMLAY-HRCADAONSA-N 1 2 450.601 3.652 50 0 JHAALO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)[N@H+]1CCC[C@@H](C(=O)OCC)C1)C[C@@H](C)CC2 ZINC000015982012 556100516 /nfs/dbraw/zinc/10/05/16/556100516.db2.gz SBDAJXJFPZMLAY-HRCADAONSA-N 1 2 450.601 3.652 50 0 JHAALO COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000023911135 556100974 /nfs/dbraw/zinc/10/09/74/556100974.db2.gz QZDXFJSCZKAYRS-UHFFFAOYSA-N 1 2 467.573 3.960 50 0 JHAALO C[C@H](Sc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1)c1nc2ccccc2c(=O)[nH]1 ZINC000023967830 556107450 /nfs/dbraw/zinc/10/74/50/556107450.db2.gz PZZJZNVOMAOSQB-INIZCTEOSA-N 1 2 480.569 3.506 50 0 JHAALO Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1Nc2ccccc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000024099678 556121633 /nfs/dbraw/zinc/12/16/33/556121633.db2.gz QLRYHXUUERDGNW-AREMUKBSSA-N 1 2 459.594 3.837 50 0 JHAALO Cc1cc(C)c(S(=O)(=O)N2CC[NH+](C[C@@H](O)COc3cccc4ccccc43)CC2)c(C)c1 ZINC000016043696 556123365 /nfs/dbraw/zinc/12/33/65/556123365.db2.gz MIXVZAALXPTQRF-HSZRJFAPSA-N 1 2 468.619 3.511 50 0 JHAALO Cc1ccc(-c2ccsc2C(=O)Nc2ccc(S(=O)(=O)NCCC[NH+]3CCOCC3)cc2)cc1 ZINC000012915315 556134667 /nfs/dbraw/zinc/13/46/67/556134667.db2.gz HTCBILXHNNIYQP-UHFFFAOYSA-N 1 2 499.658 3.976 50 0 JHAALO CCCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C([n+]2ccc(C)cc2)C(=O)N(CCC)C1=O ZINC000016571091 556143678 /nfs/dbraw/zinc/14/36/78/556143678.db2.gz HAOJBRVXMQIMJP-UHFFFAOYSA-O 1 2 465.961 3.927 50 0 JHAALO CCc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(c2ccccc2)C1=O ZINC000016571182 556143916 /nfs/dbraw/zinc/14/39/16/556143916.db2.gz ZWXAASXLSFMAER-UHFFFAOYSA-O 1 2 465.533 3.986 50 0 JHAALO Cc1cccc(N2C(=O)C(c3c(-c4ccccc4)[nH]n(C)c3=O)=C([n+]3ccc(C)c(C)c3)C2=O)c1 ZINC000016571270 556144404 /nfs/dbraw/zinc/14/44/04/556144404.db2.gz FGEQWJYZAYCUAV-UHFFFAOYSA-O 1 2 465.533 3.947 50 0 JHAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccccc1I ZINC000012946265 556157737 /nfs/dbraw/zinc/15/77/37/556157737.db2.gz GCGFBZPZNRTRMQ-AWEZNQCLSA-N 1 2 456.349 3.972 50 0 JHAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccccc1I ZINC000012946265 556157742 /nfs/dbraw/zinc/15/77/42/556157742.db2.gz GCGFBZPZNRTRMQ-AWEZNQCLSA-N 1 2 456.349 3.972 50 0 JHAALO C[C@H](c1nnc(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000024989305 556170558 /nfs/dbraw/zinc/17/05/58/556170558.db2.gz BZQUCLHVZPIKPF-JKSUJKDBSA-N 1 2 485.585 3.770 50 0 JHAALO Cc1cc(=O)c(C(=O)NC[C@@H](c2ccsc2)[NH+](C)C)nn1-c1ccccc1C(F)(F)F ZINC000025331022 556209522 /nfs/dbraw/zinc/20/95/22/556209522.db2.gz HYTLZFRNLKERRF-KRWDZBQOSA-N 1 2 450.486 3.654 50 0 JHAALO CCn1c(C[NH+]2CCN(c3cccc(OC)c3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000025685830 556229512 /nfs/dbraw/zinc/22/95/12/556229512.db2.gz CRKNDFBROSBRKA-UHFFFAOYSA-N 1 2 497.665 3.562 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000025810855 556236923 /nfs/dbraw/zinc/23/69/23/556236923.db2.gz FFHQUJKIHVVPME-HSZRJFAPSA-N 1 2 468.985 3.642 50 0 JHAALO Cc1ccc2[nH+]c(CN3CCN(S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)cn2c1 ZINC000013039200 556239407 /nfs/dbraw/zinc/23/94/07/556239407.db2.gz JNMCPVQZWZDCDD-UHFFFAOYSA-N 1 2 472.920 3.821 50 0 JHAALO O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000017357969 556259674 /nfs/dbraw/zinc/25/96/74/556259674.db2.gz YWLMUQWSMFUBMH-UHFFFAOYSA-N 1 2 453.539 3.585 50 0 JHAALO C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3F)c2)C1 ZINC000018236748 556314438 /nfs/dbraw/zinc/31/44/38/556314438.db2.gz ANZCBYPSOMXLHN-IXFSTUDKSA-N 1 2 484.597 3.745 50 0 JHAALO O=C(CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000018245091 556315549 /nfs/dbraw/zinc/31/55/49/556315549.db2.gz FWKWQXVIECEJFX-HHHXNRCGSA-N 1 2 465.557 3.847 50 0 JHAALO O=S(=O)(c1cccc2nsnc21)N1CC[NH+](Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000019078420 556329862 /nfs/dbraw/zinc/32/98/62/556329862.db2.gz DKUICACVOXYISN-UHFFFAOYSA-N 1 2 450.589 3.865 50 0 JHAALO CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NC[C@@H](c2c(F)cccc2Cl)[NH+]2CCCC2)c1 ZINC000028416167 556333369 /nfs/dbraw/zinc/33/33/69/556333369.db2.gz ITWGDJHFGCMWLU-NRFANRHFSA-N 1 2 460.937 3.963 50 0 JHAALO CCCN(CC1CC1)C(=O)c1c(=O)cc(C)n(CC[NH+]2CCOCC2)c1COc1ccc(C)cc1 ZINC000019300395 556339335 /nfs/dbraw/zinc/33/93/35/556339335.db2.gz RIRVTDLXSVCLAW-UHFFFAOYSA-N 1 2 481.637 3.639 50 0 JHAALO COc1ccc(C(=O)Nc2nc(C[N@@H+]3CCC[C@@H](C)C3)cs2)cc1S(=O)(=O)NC1CCCC1 ZINC000028682374 556339505 /nfs/dbraw/zinc/33/95/05/556339505.db2.gz GRDVRFWWQQYIJK-MRXNPFEDSA-N 1 2 492.667 3.857 50 0 JHAALO COc1ccc(C(=O)Nc2nc(C[N@H+]3CCC[C@@H](C)C3)cs2)cc1S(=O)(=O)NC1CCCC1 ZINC000028682374 556339507 /nfs/dbraw/zinc/33/95/07/556339507.db2.gz GRDVRFWWQQYIJK-MRXNPFEDSA-N 1 2 492.667 3.857 50 0 JHAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F ZINC000029119827 556347248 /nfs/dbraw/zinc/34/72/48/556347248.db2.gz RSTYCLJJXZSRSX-UTKZUKDTSA-N 1 2 475.467 3.901 50 0 JHAALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F ZINC000029119827 556347252 /nfs/dbraw/zinc/34/72/52/556347252.db2.gz RSTYCLJJXZSRSX-UTKZUKDTSA-N 1 2 475.467 3.901 50 0 JHAALO COc1ccc(-c2nc(CC(=O)N3CC[NH+](Cc4cc(OC)ccc4OC)CC3)cs2)cc1 ZINC000013128536 556347962 /nfs/dbraw/zinc/34/79/62/556347962.db2.gz LHPOIJPNIPJUSA-UHFFFAOYSA-N 1 2 467.591 3.723 50 0 JHAALO CCCCn1c(SCC(=O)Nc2ccccc2N2CCCC2=O)nnc1[C@@H](CC)[NH+](C)C ZINC000029769390 556357139 /nfs/dbraw/zinc/35/71/39/556357139.db2.gz HJZIKKCUFQPGQY-GOSISDBHSA-N 1 2 458.632 3.949 50 0 JHAALO COc1cc(=O)n2c(c1C(=O)N(C)[C@@H](C)c1ccco1)CC[N@@H+](Cc1cc(F)cc(F)c1)CC2 ZINC000019742824 556365047 /nfs/dbraw/zinc/36/50/47/556365047.db2.gz CVJGHWCTBWDJLG-INIZCTEOSA-N 1 2 471.504 3.620 50 0 JHAALO COc1cc(=O)n2c(c1C(=O)N(C)[C@@H](C)c1ccco1)CC[N@H+](Cc1cc(F)cc(F)c1)CC2 ZINC000019742824 556365055 /nfs/dbraw/zinc/36/50/55/556365055.db2.gz CVJGHWCTBWDJLG-INIZCTEOSA-N 1 2 471.504 3.620 50 0 JHAALO COc1cc(OC)c(OC)cc1C[NH+]1CCN(Cc2cc(OC)c(OC)cc2Br)CC1 ZINC000019789410 556370067 /nfs/dbraw/zinc/37/00/67/556370067.db2.gz DFLSQPDAYAFAGY-UHFFFAOYSA-N 1 2 495.414 3.810 50 0 JHAALO O=S(=O)(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000056896343 569592275 /nfs/dbraw/zinc/59/22/75/569592275.db2.gz HFNRXJPDUOVCNH-QHCPKHFHSA-N 1 2 456.999 3.577 50 0 JHAALO COc1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccccc3F)CC2)cc1OC ZINC000056945921 569592900 /nfs/dbraw/zinc/59/29/00/569592900.db2.gz SBGYEXIEYREQLZ-NRFANRHFSA-N 1 2 453.514 3.729 50 0 JHAALO CCCCCCn1c(N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952463 569593262 /nfs/dbraw/zinc/59/32/62/569593262.db2.gz IUZLIJJIBPKXMY-UHFFFAOYSA-N 1 2 493.439 3.633 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057058688 569594288 /nfs/dbraw/zinc/59/42/88/569594288.db2.gz CFXAIRTYBMCRCP-HNNXBMFYSA-N 1 2 456.493 3.772 50 0 JHAALO COc1ccc(OC)c(NC(=O)[C@H]2C[C@@H]3CCC[N@@H+]3[C@]23C(=O)Nc2ccc(Br)cc23)c1 ZINC000057129038 569594637 /nfs/dbraw/zinc/59/46/37/569594637.db2.gz ILCRAYLKFKNHIM-KNUWZQJKSA-N 1 2 486.366 3.737 50 0 JHAALO COc1ccc(OC)c(NC(=O)[C@H]2C[C@@H]3CCC[N@H+]3[C@]23C(=O)Nc2ccc(Br)cc23)c1 ZINC000057129038 569594638 /nfs/dbraw/zinc/59/46/38/569594638.db2.gz ILCRAYLKFKNHIM-KNUWZQJKSA-N 1 2 486.366 3.737 50 0 JHAALO COc1ccc([C@@H](CNC(=O)C[NH+]2CCN(c3ccccc3O)CC2)c2c[nH]c3ccccc32)cc1 ZINC000057270686 569595088 /nfs/dbraw/zinc/59/50/88/569595088.db2.gz KYFBEBFWBCHKIL-XMMPIXPASA-N 1 2 484.600 3.952 50 0 JHAALO CC(C)CNC(=O)C[NH+]1CCN(c2nc(-c3cccnc3)nc3sc4c(c32)CC[C@H](C)C4)CC1 ZINC000057290117 569595596 /nfs/dbraw/zinc/59/55/96/569595596.db2.gz QGKFUDCKABWFTJ-SFHVURJKSA-N 1 2 478.666 3.772 50 0 JHAALO COc1cc(OC)cc([C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)c2[nH+]ccn2C)c1 ZINC000008719721 569597744 /nfs/dbraw/zinc/59/77/44/569597744.db2.gz BQHFNOKXXUOIOG-GOSISDBHSA-N 1 2 455.458 3.524 50 0 JHAALO COC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccccc1Cl ZINC000057414953 569600369 /nfs/dbraw/zinc/60/03/69/569600369.db2.gz QYQDGEBFKCGBRO-QHCPKHFHSA-N 1 2 468.985 3.560 50 0 JHAALO CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@@H]3CCC[N@@H+]3[C@]23C(=O)Nc2ccc(Br)cc23)cc1 ZINC000061999524 569610140 /nfs/dbraw/zinc/61/01/40/569610140.db2.gz ZUIHXLLPHLNXMI-PDOGEWKWSA-N 1 2 498.377 3.896 50 0 biogenic JHAALO CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@@H]3CCC[N@H+]3[C@]23C(=O)Nc2ccc(Br)cc23)cc1 ZINC000061999524 569610142 /nfs/dbraw/zinc/61/01/42/569610142.db2.gz ZUIHXLLPHLNXMI-PDOGEWKWSA-N 1 2 498.377 3.896 50 0 biogenic JHAALO CC[NH+]1CCN(C(=O)c2sc(-n3nc(C)c(Cc4ccc(OC)cc4)c3C)nc2C)CC1 ZINC000033000028 569613849 /nfs/dbraw/zinc/61/38/49/569613849.db2.gz USRGKYDKQIUZEN-UHFFFAOYSA-N 1 2 453.612 3.631 50 0 JHAALO COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCOCC4)[nH+]c(C)n3)cc2)cc1Cl ZINC000033326871 569624127 /nfs/dbraw/zinc/62/41/27/569624127.db2.gz AFXIVTARSFBIQT-UHFFFAOYSA-N 1 2 489.985 3.828 50 0 JHAALO COc1ccc(C)cc1S(=O)(=O)N1CCN(c2cc(C)[nH+]c(Nc3ccc(C)cc3)n2)CC1 ZINC000064800655 569631400 /nfs/dbraw/zinc/63/14/00/569631400.db2.gz NXEKSYOFWKAEBQ-UHFFFAOYSA-N 1 2 467.595 3.665 50 0 JHAALO O=C(Cc1ccc(N(Cc2ccccc2)C(=O)c2cccc(F)c2)cc1)NCC[NH+]1CCOCC1 ZINC000034675428 569641207 /nfs/dbraw/zinc/64/12/07/569641207.db2.gz PEWIERWENKOSFO-UHFFFAOYSA-N 1 2 475.564 3.664 50 0 JHAALO CCN(C)c1nc(N2CCN(c3ccccc3)CC2)[nH+]c2c1CN(C(=O)OCc1ccccc1)CC2 ZINC000034676788 569641514 /nfs/dbraw/zinc/64/15/14/569641514.db2.gz WWNJKILRZCMRNU-UHFFFAOYSA-N 1 2 486.620 3.954 50 0 JHAALO CCN(C)c1nc(N2CCN(c3ccccc3)CC2)[nH+]c2c1CN(C(=O)c1cccs1)CC2 ZINC000034676774 569641595 /nfs/dbraw/zinc/64/15/95/569641595.db2.gz QCLLONVYCSNJCL-UHFFFAOYSA-N 1 2 462.623 3.519 50 0 JHAALO CCN(C)c1nc(N2CCN(c3ccccc3)CC2)[nH+]c2c1CN(C(=O)c1cccc(F)c1)CC2 ZINC000034676777 569641643 /nfs/dbraw/zinc/64/16/43/569641643.db2.gz ZNGLARMSUOVVEQ-UHFFFAOYSA-N 1 2 474.584 3.597 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cccc(F)c3)CC2)cc1 ZINC000034781890 569659159 /nfs/dbraw/zinc/65/91/59/569659159.db2.gz JDYSPQXNPHCTDP-UHFFFAOYSA-N 1 2 454.571 3.643 50 0 JHAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000034788356 569659933 /nfs/dbraw/zinc/65/99/33/569659933.db2.gz FHHRAXKRDTXGIF-RUZDIDTESA-N 1 2 481.568 3.958 50 0 JHAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000034788356 569659934 /nfs/dbraw/zinc/65/99/34/569659934.db2.gz FHHRAXKRDTXGIF-RUZDIDTESA-N 1 2 481.568 3.958 50 0 JHAALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccco3)[C@@H](C)C2)cc1 ZINC000034829655 569663087 /nfs/dbraw/zinc/66/30/87/569663087.db2.gz KRKFZHHDUVJCKT-BVZFJXPGSA-N 1 2 479.602 3.670 50 0 JHAALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccco3)[C@@H](C)C2)cc1 ZINC000034829655 569663088 /nfs/dbraw/zinc/66/30/88/569663088.db2.gz KRKFZHHDUVJCKT-BVZFJXPGSA-N 1 2 479.602 3.670 50 0 JHAALO Cc1ccc(-c2noc(-c3nn(CC(=O)N4CCN(c5cccc[nH+]5)CC4)c4ccccc43)n2)cc1 ZINC000065111286 569664445 /nfs/dbraw/zinc/66/44/45/569664445.db2.gz GGMAOHMHFCHYGF-UHFFFAOYSA-N 1 2 479.544 3.806 50 0 JHAALO CC(C)(C)OC(=O)N1CCC(NC(=O)CC[C@@H]2CCCN(c3cc(NC4CC4)[nH+]cn3)C2)CC1 ZINC000065245232 569669932 /nfs/dbraw/zinc/66/99/32/569669932.db2.gz GPDLFGZBMFOKDB-SFHVURJKSA-N 1 2 472.634 3.563 50 0 JHAALO CC(C)(C)OC(=O)N1CCC(NC(=O)CC[C@@H]2CCCN(c3cc(NC4CC4)nc[nH+]3)C2)CC1 ZINC000065245232 569669933 /nfs/dbraw/zinc/66/99/33/569669933.db2.gz GPDLFGZBMFOKDB-SFHVURJKSA-N 1 2 472.634 3.563 50 0 JHAALO CCOC(=O)N1CCN(C(=O)C2CCN(c3[nH+]c4ccccc4n3CCc3ccccc3)CC2)CC1 ZINC000034910100 569671418 /nfs/dbraw/zinc/67/14/18/569671418.db2.gz GUOZOCHPKIPSQW-UHFFFAOYSA-N 1 2 489.620 3.796 50 0 JHAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)CC(C)C)CC2)c2cccc(OC)c2)cc1 ZINC000034915481 569671689 /nfs/dbraw/zinc/67/16/89/569671689.db2.gz RJNKZTDYIZDUBB-RUZDIDTESA-N 1 2 468.594 3.930 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3cccc(Cl)c3)CC2)=NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000067205234 569677774 /nfs/dbraw/zinc/67/77/74/569677774.db2.gz UIEDGMXBPIWLKJ-XMMPIXPASA-N 1 2 483.012 3.896 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000067205239 569678020 /nfs/dbraw/zinc/67/80/20/569678020.db2.gz SVLQMKFWYDZHCS-XMMPIXPASA-N 1 2 483.012 3.896 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(C)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000067287071 569684330 /nfs/dbraw/zinc/68/43/30/569684330.db2.gz LGBNIPAMPQGLJP-XMMPIXPASA-N 1 2 480.634 3.710 50 0 JHAALO Cc1ccc(C)c(NC(=O)C[NH+]2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)c1 ZINC000067317538 569686707 /nfs/dbraw/zinc/68/67/07/569686707.db2.gz IYWGNSXBWATNJQ-UHFFFAOYSA-N 1 2 462.472 3.914 50 0 JHAALO Cc1ccc(NC(=O)[C@@H](Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)c2ccccc2)cc1 ZINC000035414155 569692124 /nfs/dbraw/zinc/69/21/24/569692124.db2.gz IYPWDUONDPQUJM-DEOSSOPVSA-N 1 2 496.658 3.798 50 0 JHAALO C[C@H](C[NH+]1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)CC1)OC(=O)[C@@H]1C[C@@H]1c1cccc(F)c1 ZINC000069899123 569693817 /nfs/dbraw/zinc/69/38/17/569693817.db2.gz WUCCWUOXJPJQOP-JYFZDFQZSA-N 1 2 468.544 3.948 50 0 JHAALO C[C@H](c1cccc(S(N)(=O)=O)c1)[N@H+](C)CC(=O)Nc1cc(C2CCCC2)nn1-c1ccccc1 ZINC000072232566 569700976 /nfs/dbraw/zinc/70/09/76/569700976.db2.gz FYGVDHZJKMCNOS-GOSISDBHSA-N 1 2 481.622 3.809 50 0 JHAALO C[C@H](c1cccc(S(N)(=O)=O)c1)[N@@H+](C)CC(=O)Nc1cc(C2CCCC2)nn1-c1ccccc1 ZINC000072232566 569700977 /nfs/dbraw/zinc/70/09/77/569700977.db2.gz FYGVDHZJKMCNOS-GOSISDBHSA-N 1 2 481.622 3.809 50 0 JHAALO O=C(Nc1nc2ccccc2n1CC[NH+]1CCOCC1)c1ccc(Oc2cccc(F)c2)o1 ZINC000072265294 569701169 /nfs/dbraw/zinc/70/11/69/569701169.db2.gz UBGSSYGHBIFLNJ-UHFFFAOYSA-N 1 2 450.470 4.145 50 0 JHAALO O=C(C[NH+]1CCN(c2nnc(-c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1)N1CCOCC1 ZINC000072274374 569701489 /nfs/dbraw/zinc/70/14/89/569701489.db2.gz JBZUBNZCYYAESE-UHFFFAOYSA-N 1 2 486.403 3.584 50 0 JHAALO Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(Cc2ccccc2)C1=O ZINC000035712680 569707985 /nfs/dbraw/zinc/70/79/85/569707985.db2.gz RBDPFMDFPOWFDL-UHFFFAOYSA-O 1 2 471.924 3.765 50 0 JHAALO CCCN1C(=O)C(c2c(=O)n(-c3ccc(Cl)cc3)[nH]c2C(C)C)=C([n+]2ccccc2)C1=O ZINC000035712716 569708004 /nfs/dbraw/zinc/70/80/04/569708004.db2.gz DFCGRZLVWDGYJZ-UHFFFAOYSA-O 1 2 451.934 3.789 50 0 JHAALO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H]3CCC[N@@H+]3[C@]23C(=O)Nc2ccc(Br)cc23)c1 ZINC000035828130 569712714 /nfs/dbraw/zinc/71/27/14/569712714.db2.gz ILCRAYLKFKNHIM-GJYADEQXSA-N 1 2 486.366 3.737 50 0 JHAALO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H]3CCC[N@H+]3[C@]23C(=O)Nc2ccc(Br)cc23)c1 ZINC000035828130 569712715 /nfs/dbraw/zinc/71/27/15/569712715.db2.gz ILCRAYLKFKNHIM-GJYADEQXSA-N 1 2 486.366 3.737 50 0 JHAALO O=C(CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000095957212 569731580 /nfs/dbraw/zinc/73/15/80/569731580.db2.gz USZSYXGCOFXKSF-PSWAGMNNSA-N 1 2 493.554 3.540 50 0 JHAALO CC(C)C[C@@H]1[NH2+]C2(CCN(S(=O)(=O)C(C)C)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000096211127 569738263 /nfs/dbraw/zinc/73/82/63/569738263.db2.gz JDNBZBCXJZCBFO-IBGZPJMESA-N 1 2 475.577 3.582 50 0 JHAALO COc1ccc(Cn2cc[nH+]c2CN(CCN2CCOCC2)C(=O)c2ccc(Cl)cc2)cc1 ZINC000035979464 569741588 /nfs/dbraw/zinc/74/15/88/569741588.db2.gz MENKTHSFCCTTFZ-UHFFFAOYSA-N 1 2 468.985 3.568 50 0 JHAALO Cc1ccc(C)c(Cn2cc[nH+]c2CN(CCN2CCOCC2)C(=O)c2cccc(F)c2)c1 ZINC000035979512 569741630 /nfs/dbraw/zinc/74/16/30/569741630.db2.gz CINHZLMJQHFSCH-UHFFFAOYSA-N 1 2 450.558 3.662 50 0 JHAALO CC[C@H](C)CN1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(S(=O)(=O)c1ccc(C)cc1)CC2 ZINC000036027383 569750921 /nfs/dbraw/zinc/75/09/21/569750921.db2.gz JDGLLTLHWVFPEI-RDPSFJRHSA-N 1 2 469.651 3.565 50 0 JHAALO CC[C@@H](C)CN1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2 ZINC000036027374 569751002 /nfs/dbraw/zinc/75/10/02/569751002.db2.gz HYNQCYBMJFPYKX-XXBNENTESA-N 1 2 490.069 3.910 50 0 JHAALO CC(=O)N1CCN(C(=O)c2cccc(CSc3nc(N4CCCC4)cc(C(C)C)[nH+]3)c2)CC1 ZINC000036029262 569751251 /nfs/dbraw/zinc/75/12/51/569751251.db2.gz GBNPIRJLURZXLO-UHFFFAOYSA-N 1 2 467.639 3.797 50 0 JHAALO COc1ccc(CCN2C(=O)[C@H](CC(C)C)[NH2+]C23CCN(C(=O)c2ccccc2F)CC3)cc1OC ZINC000036029708 569751340 /nfs/dbraw/zinc/75/13/40/569751340.db2.gz SGTCJDDHOQVSKV-QHCPKHFHSA-N 1 2 497.611 3.864 50 0 JHAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCOCC4)cc(CC)[nH+]3)c2)C1 ZINC000036038500 569752453 /nfs/dbraw/zinc/75/24/53/569752453.db2.gz LIKPJUUAASSPRP-OAQYLSRUSA-N 1 2 498.649 3.583 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](CNS(=O)(=O)c1ccccc1)[N@H+](Cc1ccccc1)CC2 ZINC000036041109 569753722 /nfs/dbraw/zinc/75/37/22/569753722.db2.gz NRCKEQVHVJRIAH-HSZRJFAPSA-N 1 2 452.576 3.782 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](CNS(=O)(=O)c1ccccc1)[N@@H+](Cc1ccccc1)CC2 ZINC000036041109 569753723 /nfs/dbraw/zinc/75/37/23/569753723.db2.gz NRCKEQVHVJRIAH-HSZRJFAPSA-N 1 2 452.576 3.782 50 0 JHAALO COc1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)cc1OC ZINC000036311827 569759760 /nfs/dbraw/zinc/75/97/60/569759760.db2.gz NYFJRILKZJPZRL-DEOSSOPVSA-N 1 2 469.557 3.798 50 0 JHAALO CC(=O)Nc1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000036311981 569760005 /nfs/dbraw/zinc/76/00/05/569760005.db2.gz DJWKTMVPEGJXIU-QFIPXVFZSA-N 1 2 454.596 3.662 50 0 JHAALO COc1cccc(C(=O)N(CC[NH+]2CCOCC2)Cc2c(-c3ccccc3)noc2N2CCCC2)c1 ZINC000036312337 569760285 /nfs/dbraw/zinc/76/02/85/569760285.db2.gz AFAGJVORQQZVPO-UHFFFAOYSA-N 1 2 490.604 3.925 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)cc3OC)C[C@H]2c2ccc(F)cc2)CC1 ZINC000036341331 569764531 /nfs/dbraw/zinc/76/45/31/569764531.db2.gz PUASOAKCZSZFCB-DEOSSOPVSA-N 1 2 497.567 3.796 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccc(F)c3)C[C@H]2c2ccc(OC)cc2OC)CC1 ZINC000036344494 569767139 /nfs/dbraw/zinc/76/71/39/569767139.db2.gz PTQCMYLSHANSSZ-DEOSSOPVSA-N 1 2 497.567 3.796 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccccc2C)CC1 ZINC000036344908 569767476 /nfs/dbraw/zinc/76/74/76/569767476.db2.gz LBINNHCAUTWKON-RUZDIDTESA-N 1 2 463.578 3.956 50 0 JHAALO O=C(NCc1ccc(Cn2cc[nH+]c2)cc1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 ZINC000036392649 569774658 /nfs/dbraw/zinc/77/46/58/569774658.db2.gz SLWDBGNUHHZWSC-UHFFFAOYSA-N 1 2 492.626 3.670 50 0 JHAALO O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NCCCn1nnc2ccccc21 ZINC000039413147 569809781 /nfs/dbraw/zinc/80/97/81/569809781.db2.gz NYGSMFCWQCWPHQ-RUZDIDTESA-N 1 2 459.525 3.713 50 0 JHAALO O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NCCCn1nnc2ccccc21 ZINC000039413147 569809782 /nfs/dbraw/zinc/80/97/82/569809782.db2.gz NYGSMFCWQCWPHQ-RUZDIDTESA-N 1 2 459.525 3.713 50 0 JHAALO Cc1sc2ncn(CCC(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)c(=O)c2c1C ZINC000040040072 569814591 /nfs/dbraw/zinc/81/45/91/569814591.db2.gz RHVRVNHFRIVJDP-LJQANCHMSA-N 1 2 455.971 3.758 50 0 JHAALO COc1ccc(Cc2nn(C[N@@H+]3CCC[C@@H](C(=O)Nc4cccc(C)n4)C3)c(=S)o2)cc1 ZINC000040149188 569818607 /nfs/dbraw/zinc/81/86/07/569818607.db2.gz ZGJUJTMAJDQEDU-GOSISDBHSA-N 1 2 453.568 3.817 50 0 JHAALO COc1ccc(Cc2nn(C[N@H+]3CCC[C@@H](C(=O)Nc4cccc(C)n4)C3)c(=S)o2)cc1 ZINC000040149188 569818609 /nfs/dbraw/zinc/81/86/09/569818609.db2.gz ZGJUJTMAJDQEDU-GOSISDBHSA-N 1 2 453.568 3.817 50 0 JHAALO C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(F)cc2)c1 ZINC000103964890 569839642 /nfs/dbraw/zinc/83/96/42/569839642.db2.gz NWGYVSJYQAYEQX-HTAPYJJXSA-N 1 2 470.570 3.642 50 0 JHAALO Cc1ccc(C)c(N2C(=O)C[C@@H](SC(=S)N3CC[NH+](Cc4ccccc4)CC3)C2=O)c1 ZINC000113560550 569861870 /nfs/dbraw/zinc/86/18/70/569861870.db2.gz KFBYISQUCQOGDS-OAQYLSRUSA-N 1 2 453.633 3.771 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](C)[N@@H+]([C@H]1CC(=O)N(c3ccc(Br)cc3)C1=O)CC2 ZINC000245326822 570064826 /nfs/dbraw/zinc/06/48/26/570064826.db2.gz LQIOZJXJVQXFJG-ACJLOTCBSA-N 1 2 459.340 3.718 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](C)[N@H+]([C@H]1CC(=O)N(c3ccc(Br)cc3)C1=O)CC2 ZINC000245326822 570064827 /nfs/dbraw/zinc/06/48/27/570064827.db2.gz LQIOZJXJVQXFJG-ACJLOTCBSA-N 1 2 459.340 3.718 50 0 JHAALO Cc1cc(C(=O)N2CCC3(C[C@H]3C(=O)N3CC[NH+](Cc4cccc(F)c4)CC3)CC2)c(C)o1 ZINC000299765214 570175055 /nfs/dbraw/zinc/17/50/55/570175055.db2.gz KLKFOLHHFNBXGR-QHCPKHFHSA-N 1 2 453.558 3.622 50 0 JHAALO C[C@H](CNC(=O)Cc1ccc(F)cc1)Oc1ccc(CN2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000299792736 570177211 /nfs/dbraw/zinc/17/72/11/570177211.db2.gz FUASKLDGEFWTFF-JOCHJYFZSA-N 1 2 476.596 3.665 50 0 JHAALO COc1ccccc1N1CC[NH+](CC(=O)N2c3cc4c(cc3C(C)=CC2(C)C)OCCO4)CC1 ZINC000334160647 570184547 /nfs/dbraw/zinc/18/45/47/570184547.db2.gz JHTZTFLOZOKDEG-UHFFFAOYSA-N 1 2 463.578 3.817 50 0 JHAALO COc1ccc([C@@H]2[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)CC(=O)N2c2ccc(OC)cc2)cc1 ZINC000004099891 194377334 /nfs/dbraw/zinc/37/73/34/194377334.db2.gz IYRCXLWZCHNFHI-RPLLCQBOSA-N 1 2 486.572 3.542 50 0 JHAALO CCS(=O)(=O)N1CCc2cc(C(=O)CSc3[nH+]cnc4c3cnn4-c3ccccc3)ccc21 ZINC000009951611 195033895 /nfs/dbraw/zinc/03/38/95/195033895.db2.gz PLDIZRGMBDPMLG-UHFFFAOYSA-N 1 2 479.587 3.503 50 0 JHAALO CC(C)n1nccc1NC(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000012607992 195052538 /nfs/dbraw/zinc/05/25/38/195052538.db2.gz JHMKMPMWXFVYBS-UHFFFAOYSA-N 1 2 457.579 3.901 50 0 JHAALO O=C([C@@H]1CCCC[C@@H]1c1nc2ccccc2s1)N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1 ZINC000012742076 195101311 /nfs/dbraw/zinc/10/13/11/195101311.db2.gz JCZLNFBMOQZKOK-LEWJYISDSA-N 1 2 487.629 3.922 50 0 JHAALO O=C(CSc1ccccc1C(=O)N1CCN(c2cccc[nH+]2)CC1)NCC1CCCCC1 ZINC000012748718 195103936 /nfs/dbraw/zinc/10/39/36/195103936.db2.gz QDEUYJPROHOCIC-UHFFFAOYSA-N 1 2 452.624 3.833 50 0 JHAALO CCOC(=O)c1c(C)c(C(=O)OC)sc1NC(=O)C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1 ZINC000012755782 195108486 /nfs/dbraw/zinc/10/84/86/195108486.db2.gz KPGLKZYDIFYKIJ-HNNXBMFYSA-N 1 2 480.608 3.701 50 0 JHAALO CCOC(=O)c1c(C)c(C(=O)OC)sc1NC(=O)C[N@H+](Cc1cccs1)C[C@@H]1CCCO1 ZINC000012755782 195108488 /nfs/dbraw/zinc/10/84/88/195108488.db2.gz KPGLKZYDIFYKIJ-HNNXBMFYSA-N 1 2 480.608 3.701 50 0 JHAALO O=C(NC[C@H]([C@@H]1CCOC1)[NH+]1CCOCC1)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 ZINC000012756194 195108684 /nfs/dbraw/zinc/10/86/84/195108684.db2.gz MLIAAGDTCCVTNA-CJFMBICVSA-N 1 2 480.996 3.660 50 0 JHAALO Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](C[NH+]3CCOCC3)c3ccccc3)c2)cc1 ZINC000012762322 195111344 /nfs/dbraw/zinc/11/13/44/195111344.db2.gz QQZNOEMYZXGXSQ-SANMLTNESA-N 1 2 493.629 3.623 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CC(c3ccccc3)c3ccccc3)cc2)CC1 ZINC000012799885 195138560 /nfs/dbraw/zinc/13/85/60/195138560.db2.gz XLSIUBSSVZGSPA-UHFFFAOYSA-N 1 2 463.603 3.783 50 0 JHAALO CN(C)S(=O)(=O)c1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)cc1 ZINC000012805201 195141048 /nfs/dbraw/zinc/14/10/48/195141048.db2.gz DVYWAUJOQWPERE-QHCPKHFHSA-N 1 2 455.605 3.585 50 0 JHAALO CN(C)S(=O)(=O)c1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)cc1 ZINC000012805201 195141050 /nfs/dbraw/zinc/14/10/50/195141050.db2.gz DVYWAUJOQWPERE-QHCPKHFHSA-N 1 2 455.605 3.585 50 0 JHAALO Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3nc4ccccc4n3CC[NH+]3CCOCC3)sc21 ZINC000020616003 195187832 /nfs/dbraw/zinc/18/78/32/195187832.db2.gz NEVZIQDPOVGWNZ-UHFFFAOYSA-N 1 2 478.500 3.588 50 0 JHAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(-c4c(C)cc(C)cc4C)c1O)[N@H+](C)CC3)OCO2 ZINC000020757113 195216169 /nfs/dbraw/zinc/21/61/69/195216169.db2.gz BTQZGEFSBHQAAR-FQEVSTJZSA-N 1 2 481.574 3.841 50 0 biogenic JHAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(-c4c(C)cc(C)cc4C)c1O)[N@@H+](C)CC3)OCO2 ZINC000020757113 195216172 /nfs/dbraw/zinc/21/61/72/195216172.db2.gz BTQZGEFSBHQAAR-FQEVSTJZSA-N 1 2 481.574 3.841 50 0 biogenic JHAALO CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2cc(C)nc4ccc(C)cc42)CCO3)CC1 ZINC000020785606 195225280 /nfs/dbraw/zinc/22/52/80/195225280.db2.gz VZVUWODWOPZJLL-UHFFFAOYSA-N 1 2 472.589 3.551 50 0 JHAALO Cc1nc(COc2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)cs1 ZINC000020902359 195241689 /nfs/dbraw/zinc/24/16/89/195241689.db2.gz QZMNOIPECCTQCA-UHFFFAOYSA-N 1 2 451.548 3.717 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000021529384 195308266 /nfs/dbraw/zinc/30/82/66/195308266.db2.gz ZZAWMSGPVZOOJE-QFIPXVFZSA-N 1 2 496.658 3.802 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000021529384 195308268 /nfs/dbraw/zinc/30/82/68/195308268.db2.gz ZZAWMSGPVZOOJE-QFIPXVFZSA-N 1 2 496.658 3.802 50 0 JHAALO O=C(c1cnn2c1nc(-c1ccccc1)cc2C(F)(F)F)N1CCN(c2cccc[nH+]2)CC1 ZINC000021922605 195333920 /nfs/dbraw/zinc/33/39/20/195333920.db2.gz KYBNWXFFHXHLCL-UHFFFAOYSA-N 1 2 452.440 3.773 50 0 JHAALO O=C(Nc1cnn(Cc2cn3ccccc3[nH+]2)c1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000058179878 195372457 /nfs/dbraw/zinc/37/24/57/195372457.db2.gz NSJFHNVHTXXXEQ-GOSISDBHSA-N 1 2 462.941 3.723 50 0 JHAALO Cc1sc2ncnc(N3CCC(C(=O)N4CC[NH+](Cc5cccc(O)c5)CC4)CC3)c2c1C ZINC000058265245 195375431 /nfs/dbraw/zinc/37/54/31/195375431.db2.gz FBROVMLIOMMENF-UHFFFAOYSA-N 1 2 465.623 3.575 50 0 JHAALO C[NH+]1CCN(C(=O)C[C@H](c2ccncc2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000096115300 129967493 /nfs/dbraw/zinc/96/74/93/129967493.db2.gz OMPGSDXZZQULSS-HXUWFJFHSA-N 1 2 485.540 3.562 50 0 biogenic JHAALO CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000014987592 519248506 /nfs/dbraw/zinc/24/85/06/519248506.db2.gz ZPZSKNHYTJSFBK-GOSISDBHSA-N 1 2 485.972 3.829 50 0 JHAALO CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000014987592 519248523 /nfs/dbraw/zinc/24/85/23/519248523.db2.gz ZPZSKNHYTJSFBK-GOSISDBHSA-N 1 2 485.972 3.829 50 0 JHAALO CC(C)CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000036254577 519659109 /nfs/dbraw/zinc/65/91/09/519659109.db2.gz HLVKFYFPYYHMOO-OAQYLSRUSA-N 1 2 464.448 3.928 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(OC)cc2)CC1 ZINC000036341235 520573926 /nfs/dbraw/zinc/57/39/26/520573926.db2.gz KFUANJOPNDGPSU-VWLOTQADSA-N 1 2 479.577 3.657 50 0 JHAALO CC1CCN(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[N@@H+](C)C4)CC1 ZINC000020392024 520978379 /nfs/dbraw/zinc/97/83/79/520978379.db2.gz KOBLVBLQVCVMKQ-UHFFFAOYSA-N 1 2 468.648 3.786 50 0 JHAALO CC1CCN(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[N@H+](C)C4)CC1 ZINC000020392024 520978384 /nfs/dbraw/zinc/97/83/84/520978384.db2.gz KOBLVBLQVCVMKQ-UHFFFAOYSA-N 1 2 468.648 3.786 50 0 JHAALO COC(=O)c1c(C)c(C(=O)N(C)C)sc1NC(=S)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000016346801 521751594 /nfs/dbraw/zinc/75/15/94/521751594.db2.gz PNIJYFOSFQWDHB-DHZHZOJOSA-N 1 2 486.663 3.573 50 0 JHAALO CCc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)nc21 ZINC000022997376 521801427 /nfs/dbraw/zinc/80/14/27/521801427.db2.gz WARHFCZXEHERSZ-OAQYLSRUSA-N 1 2 467.591 3.754 50 0 JHAALO CC[C@H](C)[C@H](NC(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OC ZINC000020403771 521964305 /nfs/dbraw/zinc/96/43/05/521964305.db2.gz DQHVFHRZBSQXOZ-JTSKRJEESA-N 1 2 459.537 3.969 50 0 JHAALO CC[C@@H](C)CNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000036254322 521992714 /nfs/dbraw/zinc/99/27/14/521992714.db2.gz GRDFPUDNATYYSX-WZONZLPQSA-N 1 2 450.023 3.584 50 0 JHAALO CN(Cc1c[nH+]c2ccccn12)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O ZINC000012246363 523500133 /nfs/dbraw/zinc/50/01/33/523500133.db2.gz UCPICBWIUXHQGH-NDEPHWFRSA-N 1 2 466.541 3.677 50 0 JHAALO COCCCn1c(C)cc(=O)c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1CC1CCCC1 ZINC000023128912 523500263 /nfs/dbraw/zinc/50/02/63/523500263.db2.gz FDGZTEOHRAYQMN-UHFFFAOYSA-N 1 2 465.638 3.884 50 0 JHAALO CN(Cc1cscn1)Cc1cccc(OCC[NH+]2CCN(C(=O)CC3CCCC3)CC2)c1 ZINC000014878599 523539870 /nfs/dbraw/zinc/53/98/70/523539870.db2.gz JDJIBKGDMIHFEF-UHFFFAOYSA-N 1 2 456.656 3.878 50 0 JHAALO COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C)nc3ccccc32)C[N@@H+]1Cc1cc(C)c(OC)cc1C ZINC000014950867 523763030 /nfs/dbraw/zinc/76/30/30/523763030.db2.gz IWJLVTSHTMYJBT-YKSBVNFPSA-N 1 2 461.562 3.715 50 0 JHAALO COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C)nc3ccccc32)C[N@H+]1Cc1cc(C)c(OC)cc1C ZINC000014950867 523763037 /nfs/dbraw/zinc/76/30/37/523763037.db2.gz IWJLVTSHTMYJBT-YKSBVNFPSA-N 1 2 461.562 3.715 50 0 JHAALO COC(=O)[C@H]([NH3+])Cc1cc([C@@H]2CCCN2C(=O)Cc2ccc(OCc3ccc(Cl)cc3)cc2)no1 ZINC000044126824 523912319 /nfs/dbraw/zinc/91/23/19/523912319.db2.gz QEWANJMVRULBGA-VWNXMTODSA-N 1 2 497.979 3.856 50 0 JHAALO COCCNc1ncnc2sc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c(C)c21 ZINC000014993430 523966452 /nfs/dbraw/zinc/96/64/52/523966452.db2.gz QHVSDNISNGGMNK-RMKNXTFCSA-N 1 2 451.596 3.529 50 0 JHAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4ccc(OC)c(Cl)c4)CC3)c2c1 ZINC000020213133 524061236 /nfs/dbraw/zinc/06/12/36/524061236.db2.gz MLLPBBDHDIYPNW-UHFFFAOYSA-N 1 2 469.969 3.774 50 0 JHAALO Cc1cc(C)c(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CC[NH+](C)CC4)c3)n2)c(C)c1 ZINC000014624982 524211890 /nfs/dbraw/zinc/21/18/90/524211890.db2.gz BFXAXERJQXMFKB-UHFFFAOYSA-N 1 2 484.647 3.924 50 0 JHAALO C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)[N@@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022787485 524258817 /nfs/dbraw/zinc/25/88/17/524258817.db2.gz HJFVQGXFNHSVSF-FQEVSTJZSA-N 1 2 452.599 3.728 50 0 JHAALO C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)[N@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022787485 524258820 /nfs/dbraw/zinc/25/88/20/524258820.db2.gz HJFVQGXFNHSVSF-FQEVSTJZSA-N 1 2 452.599 3.728 50 0 JHAALO Cc1cc(C)c(S(=O)(=O)N2CC[NH+](C[C@H](O)COc3ccc4ccccc4c3)CC2)c(C)c1 ZINC000020363734 524318060 /nfs/dbraw/zinc/31/80/60/524318060.db2.gz JTVGYCZPKOMSTE-DEOSSOPVSA-N 1 2 468.619 3.511 50 0 JHAALO COc1ccccc1CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000036310651 524415852 /nfs/dbraw/zinc/41/58/52/524415852.db2.gz XBJHXVFTKTXHCD-RUZDIDTESA-N 1 2 482.600 3.902 50 0 JHAALO COc1ccccc1CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2C)CC1 ZINC000036255719 524419062 /nfs/dbraw/zinc/41/90/62/524419062.db2.gz QNWRZUDFEOFSEV-SANMLTNESA-N 1 2 463.622 3.679 50 0 JHAALO COc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1 ZINC000048361939 525179391 /nfs/dbraw/zinc/17/93/91/525179391.db2.gz YTDFNZWZPJORMT-RRPNLBNLSA-N 1 2 487.600 3.746 50 0 JHAALO Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CC[NH+](Cc4ccsc4)CC3)c2)cc1 ZINC000012507841 525305916 /nfs/dbraw/zinc/30/59/16/525305916.db2.gz GNKHXHFPDGQVIX-UHFFFAOYSA-N 1 2 455.605 3.815 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3c(F)cccc3Cl)[NH+](C)C)CC2)c(C)c1 ZINC000016259231 525519172 /nfs/dbraw/zinc/51/91/72/525519172.db2.gz RQPUZFXUZBKYOR-NRFANRHFSA-N 1 2 496.048 3.916 50 0 JHAALO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)C2)s1 ZINC000022749979 525535239 /nfs/dbraw/zinc/53/52/39/525535239.db2.gz PROHZANSAPXHBM-PXNSSMCTSA-N 1 2 493.054 3.750 50 0 JHAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@@H]1CCCN(C(=O)Cc2c(F)ccc(F)c2F)C1 ZINC000014978276 526101324 /nfs/dbraw/zinc/10/13/24/526101324.db2.gz PPMRFNBCCUXOII-QGZVFWFLSA-N 1 2 494.583 3.575 50 0 JHAALO C[C@H]1CCCCN1S(=O)(=O)c1ccc2nc(N3CCN(c4cccc[nH+]4)CC3)ccc2c1 ZINC000033250533 526252636 /nfs/dbraw/zinc/25/26/36/526252636.db2.gz VBZHENKZGMAEJK-IBGZPJMESA-N 1 2 451.596 3.520 50 0 JHAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)[C@@H]1CCCN(c2nc3cc(Cl)ccc3[nH]2)C1 ZINC000033071569 526314539 /nfs/dbraw/zinc/31/45/39/526314539.db2.gz KUOBRSRKXZDMHD-GOSISDBHSA-N 1 2 485.007 3.510 50 0 JHAALO O=C(c1ccc2c(c1)nc(N1CCCCC1)n(-c1ccccc1)c2=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000033251268 526731196 /nfs/dbraw/zinc/73/11/96/526731196.db2.gz ZXXXHYQSWKVEHP-UHFFFAOYSA-N 1 2 494.599 3.733 50 0 JHAALO O=C1Nc2ccc(Cl)cc2[C@@]12[C@@H]1C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000020444327 527089241 /nfs/dbraw/zinc/08/92/41/527089241.db2.gz OTVFKKCVIQSWDH-RQXXJAGISA-N 1 2 460.292 3.564 50 0 JHAALO O=C1Nc2ccc(Cl)cc2[C@@]12[C@@H]1C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000020444327 527089245 /nfs/dbraw/zinc/08/92/45/527089245.db2.gz OTVFKKCVIQSWDH-RQXXJAGISA-N 1 2 460.292 3.564 50 0 JHAALO [NH3+][C@H](Cc1ccccc1)C(=O)Oc1cc(=O)c2c(O)c(-c3ccc4c(c3)OCCCO4)coc-2c1 ZINC000020412701 527389938 /nfs/dbraw/zinc/38/99/38/527389938.db2.gz PAXNVPZJVMRVBU-HXUWFJFHSA-N 1 2 473.481 3.802 50 0 biogenic JHAALO O=C(/C=C/c1cccc(Cl)c1)NCC[NH+]1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1 ZINC000020437104 527625280 /nfs/dbraw/zinc/62/52/80/527625280.db2.gz MIMCXDPRKPGYLX-FIFLTTCUSA-N 1 2 458.389 3.980 50 0 JHAALO O=C(C1CCC(Cn2c(=O)c3ccccc3[nH]c2=S)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000002972122 554413983 /nfs/dbraw/zinc/41/39/83/554413983.db2.gz LPKSQZXRHPTBAT-UHFFFAOYSA-N 1 2 463.607 3.609 50 0 JHAALO O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCn1cc[nH+]c1)c1ccccc1 ZINC000006446609 554540924 /nfs/dbraw/zinc/54/09/24/554540924.db2.gz CTXLGUVDOXLXRA-SANMLTNESA-N 1 2 495.583 3.683 50 0 biogenic JHAALO COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCCCn1cc[nH+]c1 ZINC000008835997 554735612 /nfs/dbraw/zinc/73/56/12/554735612.db2.gz RPMCZFSKWTVRNF-HMMYKYKNSA-N 1 2 483.366 3.632 50 0 JHAALO O=C1CN(CCCn2cc[nH+]c2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](CCc3ccccc3)N12 ZINC000008964674 554838690 /nfs/dbraw/zinc/83/86/90/554838690.db2.gz DMUZCDMMPKCMTN-RPBOFIJWSA-N 1 2 467.573 3.724 50 0 biogenic JHAALO Cc1ccc(N2C(=O)C[C@H](C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)[C@@H]2c2cccs2)cc1 ZINC000009052883 554872952 /nfs/dbraw/zinc/87/29/52/554872952.db2.gz UUONIFOUNGIJMD-SQJMNOBHSA-N 1 2 476.602 3.699 50 0 JHAALO CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000009119094 554909587 /nfs/dbraw/zinc/90/95/87/554909587.db2.gz BWBXGQYFCKNIPB-UHFFFAOYSA-N 1 2 471.598 3.834 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCCC(c3ccccc3)c3ccccc3)nc2)CC1 ZINC000009127996 554923922 /nfs/dbraw/zinc/92/39/22/554923922.db2.gz LFWGRCPBWOJMLJ-UHFFFAOYSA-N 1 2 450.608 3.652 50 0 JHAALO C[C@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009201319 554972204 /nfs/dbraw/zinc/97/22/04/554972204.db2.gz HQESUCFBULBUPQ-IBGZPJMESA-N 1 2 460.559 3.842 50 0 JHAALO C[N@H+](CC(=O)N1CC(=O)Nc2ccccc21)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000009386235 555148950 /nfs/dbraw/zinc/14/89/50/555148950.db2.gz ALJWUTJDEFDAEI-UHFFFAOYSA-N 1 2 451.530 3.956 50 0 JHAALO C[N@@H+](CC(=O)N1CC(=O)Nc2ccccc21)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000009386235 555148953 /nfs/dbraw/zinc/14/89/53/555148953.db2.gz ALJWUTJDEFDAEI-UHFFFAOYSA-N 1 2 451.530 3.956 50 0 JHAALO C[C@@H](c1nnc(S[C@H](C(=O)NC(N)=O)c2ccccc2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009396526 555158756 /nfs/dbraw/zinc/15/87/56/555158756.db2.gz JTQWCFAOQKYCAQ-JXFKEZNVSA-N 1 2 482.585 3.982 50 0 JHAALO O=C(C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009465300 555239302 /nfs/dbraw/zinc/23/93/02/555239302.db2.gz UXZFEAWSOQAOIW-FQEVSTJZSA-N 1 2 470.620 3.856 50 0 JHAALO O=C(C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009465300 555239304 /nfs/dbraw/zinc/23/93/04/555239304.db2.gz UXZFEAWSOQAOIW-FQEVSTJZSA-N 1 2 470.620 3.856 50 0 JHAALO C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009466697 555242908 /nfs/dbraw/zinc/24/29/08/555242908.db2.gz XDDDBWGOSXVOGG-MRXNPFEDSA-N 1 2 458.971 3.801 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@H+](C)Cc1c(C)nn(-c2ccccc2)c1C ZINC000009468029 555246641 /nfs/dbraw/zinc/24/66/41/555246641.db2.gz GRKDQLQJIXSXIF-UHFFFAOYSA-N 1 2 480.638 3.741 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@@H+](C)Cc1c(C)nn(-c2ccccc2)c1C ZINC000009468029 555246642 /nfs/dbraw/zinc/24/66/42/555246642.db2.gz GRKDQLQJIXSXIF-UHFFFAOYSA-N 1 2 480.638 3.741 50 0 JHAALO CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000009483621 555262070 /nfs/dbraw/zinc/26/20/70/555262070.db2.gz XASQUQHKSVLLCB-UHFFFAOYSA-N 1 2 461.547 3.728 50 0 JHAALO Cc1cc(N2CCN(C(=O)c3ccc(Cn4nnc5ccccc54)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000009605296 555431837 /nfs/dbraw/zinc/43/18/37/555431837.db2.gz CDVXVNZSKKNAAO-UHFFFAOYSA-N 1 2 455.566 3.664 50 0 JHAALO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)Nc1ccccc1C(=O)Nc1ccccc1 ZINC000009721562 555453645 /nfs/dbraw/zinc/45/36/45/555453645.db2.gz DVXHHILBOFQJGO-UHFFFAOYSA-N 1 2 472.545 3.934 50 0 JHAALO COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1OC ZINC000009727027 555460804 /nfs/dbraw/zinc/46/08/04/555460804.db2.gz QCMOQGCMIQRSBC-UHFFFAOYSA-N 1 2 483.572 3.973 50 0 JHAALO COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000019831737 555505344 /nfs/dbraw/zinc/50/53/44/555505344.db2.gz ZOGHWEMVHUPUTK-UHFFFAOYSA-N 1 2 478.412 3.725 50 0 JHAALO Cc1[nH+]c2cc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)ccc2n1-c1ccccc1 ZINC000009835124 555539443 /nfs/dbraw/zinc/53/94/43/555539443.db2.gz ASTXVQQQPFUTGF-UHFFFAOYSA-N 1 2 476.558 3.607 50 0 JHAALO COc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCCCn3cc[nH+]c3)o2)cc1 ZINC000013729803 555602810 /nfs/dbraw/zinc/60/28/10/555602810.db2.gz UNXSLVJVSPCBAA-UHFFFAOYSA-N 1 2 496.545 3.653 50 0 JHAALO Cc1ccc(S(=O)(=O)CCCC(=O)N(CC[NH+](C)C)c2nc3c(cccc3F)s2)cc1 ZINC000010218222 555650388 /nfs/dbraw/zinc/65/03/88/555650388.db2.gz LTKBGLFAXWBEHX-UHFFFAOYSA-N 1 2 463.600 3.893 50 0 JHAALO CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000020219630 555715185 /nfs/dbraw/zinc/71/51/85/555715185.db2.gz UXVALKHIGHUYCC-VWLOTQADSA-N 1 2 492.572 3.858 50 0 JHAALO Cn1ncc2c1nc[nH+]c2SCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000011683857 555799046 /nfs/dbraw/zinc/79/90/46/555799046.db2.gz BYCNIBJJJPCGMB-UHFFFAOYSA-N 1 2 453.549 3.522 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560196 555810850 /nfs/dbraw/zinc/81/08/50/555810850.db2.gz HZMKIRHBZXVFOT-HSZRJFAPSA-N 1 2 468.985 3.642 50 0 JHAALO O=C(c1cccc(C(F)(F)F)c1)N1CCC2(C[C@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000011787343 555821288 /nfs/dbraw/zinc/82/12/88/555821288.db2.gz SPJICRHZVPVQBH-FQEVSTJZSA-N 1 2 472.511 3.692 50 0 JHAALO O=C(c1cccc(Cl)c1)N(Cc1ccc(OCC[NH+]2CCOCC2)cc1)C[C@H]1CCCO1 ZINC000020601185 555842179 /nfs/dbraw/zinc/84/21/79/555842179.db2.gz HAKHWOGLPMPLRO-XMMPIXPASA-N 1 2 458.986 3.872 50 0 JHAALO O=C(Cc1ccsc1)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000015000496 555845066 /nfs/dbraw/zinc/84/50/66/555845066.db2.gz ZPYADAXUYZJQAF-PTGVWUEVSA-N 1 2 463.647 3.777 50 0 JHAALO COCC(=O)Nc1cc2ncn(CCc3ccccc3)c2c(C(=O)N(C)Cc2c[nH+]c3ccccn23)c1 ZINC000011912124 555860284 /nfs/dbraw/zinc/86/02/84/555860284.db2.gz HJFDNYZKKHCXDZ-UHFFFAOYSA-N 1 2 496.571 3.784 50 0 JHAALO O=C1C[C@H](N2CC[NH+](Cc3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(OC(F)(F)F)cc1 ZINC000022028055 555864608 /nfs/dbraw/zinc/86/46/08/555864608.db2.gz YZOKDNPLBRUGAI-IBGZPJMESA-N 1 2 467.875 3.688 50 0 JHAALO CCOC(=O)C[N@H+](C)[C@H]1CCc2c(sc3ncn(CCc4cccc(Cl)c4)c(=O)c32)C1 ZINC000015070905 555870484 /nfs/dbraw/zinc/87/04/84/555870484.db2.gz FLNAYBUWHZJPAG-KRWDZBQOSA-N 1 2 459.999 3.706 50 0 JHAALO CCOC(=O)C[N@@H+](C)[C@H]1CCc2c(sc3ncn(CCc4cccc(Cl)c4)c(=O)c32)C1 ZINC000015070905 555870485 /nfs/dbraw/zinc/87/04/85/555870485.db2.gz FLNAYBUWHZJPAG-KRWDZBQOSA-N 1 2 459.999 3.706 50 0 JHAALO Cc1ccc(Nc2nn(C[NH+]3CCC(C(=O)N4CCOCC4)CC3)c(=S)s2)cc1Cl ZINC000015283016 555893641 /nfs/dbraw/zinc/89/36/41/555893641.db2.gz CJAFLEROFFXPMN-UHFFFAOYSA-N 1 2 468.048 3.908 50 0 JHAALO CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1 ZINC000012135418 555913396 /nfs/dbraw/zinc/91/33/96/555913396.db2.gz CPDGWFSTLSELCT-OAQYLSRUSA-N 1 2 493.633 3.644 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@H](c2cccs2)[NH+](C)C)c1 ZINC000015536719 555913776 /nfs/dbraw/zinc/91/37/76/555913776.db2.gz RVARYRRAFVXABF-LJQANCHMSA-N 1 2 459.593 3.590 50 0 JHAALO Cc1sc2ncnc(N3CCC(C(=O)NC[C@@H](c4cccs4)[NH+]4CCOCC4)CC3)c2c1C ZINC000022409227 555930272 /nfs/dbraw/zinc/93/02/72/555930272.db2.gz IUMRIZBVGAAYGI-IBGZPJMESA-N 1 2 485.679 3.776 50 0 JHAALO Cc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCCCC2)N(CCC[NH+]2CCOCC2)C3=O)o1 ZINC000015675827 555934786 /nfs/dbraw/zinc/93/47/86/555934786.db2.gz PLSBFXWREBJDMO-HHHXNRCGSA-N 1 2 484.641 3.709 50 0 JHAALO Cc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCCCC2)N(CCC[NH+]2CCOCC2)C3=O)o1 ZINC000015675825 555934892 /nfs/dbraw/zinc/93/48/92/555934892.db2.gz PLSBFXWREBJDMO-MHZLTWQESA-N 1 2 484.641 3.709 50 0 JHAALO C[C@@]1(C(=O)NC2CCCCCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000015678250 555943337 /nfs/dbraw/zinc/94/33/37/555943337.db2.gz LFCMBTBMWBBCQV-NDEPHWFRSA-N 1 2 496.652 3.914 50 0 JHAALO O=C(CCNC(=O)c1ccc(Br)cc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000015698471 555952564 /nfs/dbraw/zinc/95/25/64/555952564.db2.gz BVTLVVILTJFCBU-UHFFFAOYSA-N 1 2 464.791 3.567 50 0 JHAALO Cc1ccccc1Nc1nn(CN2CC[NH+](CC(=O)NCc3ccccc3)CC2)c(=S)s1 ZINC000022924632 555976963 /nfs/dbraw/zinc/97/69/63/555976963.db2.gz KZCKLYXTBBTDTB-UHFFFAOYSA-N 1 2 468.652 3.618 50 0 JHAALO O=C(CN1CC[NH+](CC(=O)N2CCCCCC2)CC1)N1c2ccccc2SC[C@H]1c1ccccc1 ZINC000022931275 555984513 /nfs/dbraw/zinc/98/45/13/555984513.db2.gz BAMFUQCCGGIEJM-VWLOTQADSA-N 1 2 492.689 3.887 50 0 JHAALO COc1ccc([C@H](NC(=O)CN2CC[NH+](Cc3cc(OC)ccc3OC)CC2)c2ccccc2)cc1 ZINC000022933351 555985923 /nfs/dbraw/zinc/98/59/23/555985923.db2.gz UGPHPSSHWQYYKO-GDLZYMKVSA-N 1 2 489.616 3.736 50 0 JHAALO C[NH+]1CCN(C2(CNC(=O)COc3ccc4c(c3)occ(-c3ccccc3)c4=O)CCCCC2)CC1 ZINC000022935621 555988151 /nfs/dbraw/zinc/98/81/51/555988151.db2.gz ZXSXQNGHVALGJT-UHFFFAOYSA-N 1 2 489.616 3.905 50 0 biogenic JHAALO CCS(=O)(=O)c1ccc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3ccc(F)cc3s2)cc1 ZINC000022997753 555997588 /nfs/dbraw/zinc/99/75/88/555997588.db2.gz CBIXROLQXLTVSK-UHFFFAOYSA-N 1 2 491.610 3.598 50 0 JHAALO COc1ccc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)nc21 ZINC000022997892 555997599 /nfs/dbraw/zinc/99/75/99/555997599.db2.gz LCKIVDWLEUNLGF-NRFANRHFSA-N 1 2 483.590 3.509 50 0 JHAALO Cc1cc(=O)c(C(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2)nn1-c1cccc(C(F)(F)F)c1 ZINC000023043372 556002074 /nfs/dbraw/zinc/00/20/74/556002074.db2.gz GJJQZUGNTRZPQV-FQEVSTJZSA-N 1 2 467.451 3.813 50 0 JHAALO COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc21)[NH+]1CCOCC1 ZINC000023107746 556008938 /nfs/dbraw/zinc/00/89/38/556008938.db2.gz XNPDGYZJMYGJMF-QFIPXVFZSA-N 1 2 467.953 3.630 50 0 JHAALO COc1ccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc32)[NH+]2CCOCC2)cc1Cl ZINC000023107679 556008983 /nfs/dbraw/zinc/00/89/83/556008983.db2.gz UBPFTUIEZNTTQK-JOCHJYFZSA-N 1 2 467.953 3.630 50 0 JHAALO O=C1c2cccc(N3CC[NH+](C/C(Cl)=C/c4ccccc4)CC3)c2C(=O)N1CCn1cccn1 ZINC000023128470 556017658 /nfs/dbraw/zinc/01/76/58/556017658.db2.gz FOJIFADNVSGTST-UZYVYHOESA-N 1 2 475.980 3.581 50 0 JHAALO NC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153836 556024919 /nfs/dbraw/zinc/02/49/19/556024919.db2.gz KZAKCFIYWZAXKS-UHFFFAOYSA-N 1 2 459.527 3.764 50 0 JHAALO NC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153836 556024923 /nfs/dbraw/zinc/02/49/23/556024923.db2.gz KZAKCFIYWZAXKS-UHFFFAOYSA-N 1 2 459.527 3.764 50 0 JHAALO O=C(Cc1csc(Nc2ccc(F)cc2)n1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023236082 556033094 /nfs/dbraw/zinc/03/30/94/556033094.db2.gz KBMAAXIXXSAJCI-UHFFFAOYSA-N 1 2 454.527 3.641 50 0 JHAALO CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(C[N@H+](C)Cc2ccccc2N2CCCCC2)C1=O ZINC000012557466 556045496 /nfs/dbraw/zinc/04/54/96/556045496.db2.gz XJSHOHFAGFBPTP-SANMLTNESA-N 1 2 450.583 3.932 50 0 JHAALO CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(C[N@@H+](C)Cc2ccccc2N2CCCCC2)C1=O ZINC000012557466 556045499 /nfs/dbraw/zinc/04/54/99/556045499.db2.gz XJSHOHFAGFBPTP-SANMLTNESA-N 1 2 450.583 3.932 50 0 JHAALO CCOC(=O)c1cc(-c2ccc(OC)cc2)n(-c2ccc(C(=O)NCCCn3cc[nH+]c3)cc2)n1 ZINC000023462238 556072943 /nfs/dbraw/zinc/07/29/43/556072943.db2.gz RRLGOSQVPUYFTR-UHFFFAOYSA-N 1 2 473.533 3.741 50 0 JHAALO Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)cc1 ZINC000023602336 556079941 /nfs/dbraw/zinc/07/99/41/556079941.db2.gz KGUYYRMBKKHYKU-UHFFFAOYSA-N 1 2 477.630 3.774 50 0 JHAALO O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023787357 556088226 /nfs/dbraw/zinc/08/82/26/556088226.db2.gz BNPALPNNYQZCSK-UHFFFAOYSA-N 1 2 453.546 3.771 50 0 JHAALO COc1cc(/C=C/C(=O)N2CC[NH+](Cc3ccncc3)CC2)ccc1OCc1c(C)noc1C ZINC000023800961 556088506 /nfs/dbraw/zinc/08/85/06/556088506.db2.gz LHFFKIGFDQXSJE-FNORWQNLSA-N 1 2 462.550 3.632 50 0 JHAALO O=C(CSc1nccn1-c1cccc(Cl)c1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023907737 556099717 /nfs/dbraw/zinc/09/97/17/556099717.db2.gz DECQUMMHQMMIJG-UHFFFAOYSA-N 1 2 456.999 3.766 50 0 JHAALO O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023967976 556108024 /nfs/dbraw/zinc/10/80/24/556108024.db2.gz IYZQYPJWBFFHME-UHFFFAOYSA-N 1 2 470.529 3.600 50 0 JHAALO O=S(=O)(c1ccc(SCc2nnc(-c3ccco3)o2)nc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023983308 556111107 /nfs/dbraw/zinc/11/11/07/556111107.db2.gz POFMGBGNTRQBDS-UHFFFAOYSA-N 1 2 497.602 3.523 50 0 JHAALO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3C[NH+]3CCOCC3)c2)cc1F ZINC000023990139 556114434 /nfs/dbraw/zinc/11/44/34/556114434.db2.gz HCBBFLZHSDSXGE-UHFFFAOYSA-N 1 2 497.592 3.697 50 0 JHAALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[N@@H+]1CCc2cc(O)c(OC)cc2[C@@H]1C ZINC000016041559 556121543 /nfs/dbraw/zinc/12/15/43/556121543.db2.gz JVDMOXGTGOARJW-LBPRGKRZSA-N 1 2 457.914 3.880 50 0 JHAALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[N@H+]1CCc2cc(O)c(OC)cc2[C@@H]1C ZINC000016041559 556121544 /nfs/dbraw/zinc/12/15/44/556121544.db2.gz JVDMOXGTGOARJW-LBPRGKRZSA-N 1 2 457.914 3.880 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)CCCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000024118321 556122652 /nfs/dbraw/zinc/12/26/52/556122652.db2.gz JQIGTOHMXAIIPV-UHFFFAOYSA-N 1 2 471.557 3.569 50 0 JHAALO O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024302956 556128853 /nfs/dbraw/zinc/12/88/53/556128853.db2.gz LZPWHTPVZUZRBU-UHFFFAOYSA-N 1 2 452.942 3.602 50 0 JHAALO Cc1cc(S(N)(=O)=O)cc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)c1C ZINC000012914485 556133702 /nfs/dbraw/zinc/13/37/02/556133702.db2.gz ZMMRWEFGASIRCL-OAQYLSRUSA-N 1 2 461.634 3.660 50 0 JHAALO Cc1cc(S(N)(=O)=O)cc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)c1C ZINC000012914485 556133704 /nfs/dbraw/zinc/13/37/04/556133704.db2.gz ZMMRWEFGASIRCL-OAQYLSRUSA-N 1 2 461.634 3.660 50 0 JHAALO CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000024975877 556166781 /nfs/dbraw/zinc/16/67/81/556166781.db2.gz NUCQXNDZMRWKQM-GOSISDBHSA-N 1 2 461.547 3.596 50 0 JHAALO CC(C)c1ccc([C@@H](O)C[NH+]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000013014382 556205555 /nfs/dbraw/zinc/20/55/55/556205555.db2.gz AORKKJAMUCZYKE-NRFANRHFSA-N 1 2 456.530 3.869 50 0 JHAALO CC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000025520939 556218963 /nfs/dbraw/zinc/21/89/63/556218963.db2.gz ZQARLSGAXHWRNN-HOYKHHGWSA-N 1 2 485.028 3.704 50 0 JHAALO O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000026090300 556240895 /nfs/dbraw/zinc/24/08/95/556240895.db2.gz BZTUOGBSWNWDJJ-UHFFFAOYSA-N 1 2 476.627 3.884 50 0 JHAALO CCOc1ccc(NC(=O)C[N@H+](C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)cc1OCC ZINC000027297861 556276003 /nfs/dbraw/zinc/27/60/03/556276003.db2.gz CFMIPZUJAATKTF-UHFFFAOYSA-N 1 2 467.488 3.847 50 0 JHAALO CCOc1ccc(NC(=O)C[N@@H+](C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)cc1OCC ZINC000027297861 556276006 /nfs/dbraw/zinc/27/60/06/556276006.db2.gz CFMIPZUJAATKTF-UHFFFAOYSA-N 1 2 467.488 3.847 50 0 JHAALO O=C(Cc1csc(COc2ccc(F)cc2)n1)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000028876281 556343249 /nfs/dbraw/zinc/34/32/49/556343249.db2.gz LIOFXMJNAHXJFO-QFIPXVFZSA-N 1 2 455.555 3.593 50 0 JHAALO CCCCn1c(SCC(=O)Nc2ccccc2N2CCCC2=O)nnc1[C@H](CC)[NH+](C)C ZINC000029769391 556357330 /nfs/dbraw/zinc/35/73/30/556357330.db2.gz HJZIKKCUFQPGQY-SFHVURJKSA-N 1 2 458.632 3.949 50 0 JHAALO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1nc(C[N@H+]2CCC[C@@H](C)C2)cs1 ZINC000029838473 556358814 /nfs/dbraw/zinc/35/88/14/556358814.db2.gz BKBQTVMLUJOFKG-LLVKDONJSA-N 1 2 467.521 3.630 50 0 JHAALO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1nc(C[N@@H+]2CCC[C@@H](C)C2)cs1 ZINC000029838473 556358819 /nfs/dbraw/zinc/35/88/19/556358819.db2.gz BKBQTVMLUJOFKG-LLVKDONJSA-N 1 2 467.521 3.630 50 0 JHAALO O=C(/C=C/c1ccc(Cl)cc1)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000019782511 556369919 /nfs/dbraw/zinc/36/99/19/556369919.db2.gz OJXTTWDNJVYNNJ-FMIVXFBMSA-N 1 2 473.960 3.947 50 0 JHAALO Cc1c(OCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)ccc2c3c(c(=O)oc12)CCCC3 ZINC000030822682 556375210 /nfs/dbraw/zinc/37/52/10/556375210.db2.gz WYIDGUIARBXFFJ-UHFFFAOYSA-N 1 2 462.546 3.830 50 0 JHAALO Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CSc2[nH+][nH]cc3c4cc(F)ccc4nc2-3)c1C ZINC000032810073 556500400 /nfs/dbraw/zinc/50/04/00/556500400.db2.gz ZUPSOZXVLJRUBZ-UHFFFAOYSA-N 1 2 487.582 3.848 50 0 JHAALO CC[NH+]1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2[S@]3=O)CC1 ZINC000008597177 562944688 /nfs/dbraw/zinc/94/46/88/562944688.db2.gz VGQQLXOAXKJWJG-UMSFTDKQSA-N 1 2 473.598 3.791 50 0 JHAALO CCOC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2ccc4ncccc4c2)CCO3)CC1 ZINC000019743788 563015129 /nfs/dbraw/zinc/01/51/29/563015129.db2.gz NZBIUANSSZLAEU-UHFFFAOYSA-N 1 2 474.561 3.544 50 0 JHAALO COc1cc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC ZINC000056945452 569592810 /nfs/dbraw/zinc/59/28/10/569592810.db2.gz DJTYQHUPDVHYKG-NRFANRHFSA-N 1 2 483.540 3.738 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000057050806 569594134 /nfs/dbraw/zinc/59/41/34/569594134.db2.gz YDEIUWNNQWGBEM-UHFFFAOYSA-N 1 2 470.957 3.767 50 0 JHAALO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000057063940 569594206 /nfs/dbraw/zinc/59/42/06/569594206.db2.gz LXUAKDBECNSXHE-UHFFFAOYSA-N 1 2 490.482 3.743 50 0 JHAALO CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)C[NH+]3CCN(c4ccc(F)cc4)CC3)c21 ZINC000057063826 569594258 /nfs/dbraw/zinc/59/42/58/569594258.db2.gz OWQKIPQVQMFNOU-UHFFFAOYSA-N 1 2 482.556 3.572 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2)CC1 ZINC000057058708 569594268 /nfs/dbraw/zinc/59/42/68/569594268.db2.gz JVKNHLRMSRYEGX-QGZVFWFLSA-N 1 2 450.539 3.502 50 0 JHAALO C[C@@H]1c2cc3c(cc2CC[N@@H+]1[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)OCCCO3 ZINC000057122048 569594572 /nfs/dbraw/zinc/59/45/72/569594572.db2.gz BYNQEWLOSRIVKZ-AUUYWEPGSA-N 1 2 471.351 3.862 50 0 JHAALO C[C@@H]1c2cc3c(cc2CC[N@H+]1[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)OCCCO3 ZINC000057122048 569594574 /nfs/dbraw/zinc/59/45/74/569594574.db2.gz BYNQEWLOSRIVKZ-AUUYWEPGSA-N 1 2 471.351 3.862 50 0 JHAALO COC(=O)C1=C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccccc1Cl ZINC000057414962 569600440 /nfs/dbraw/zinc/60/04/40/569600440.db2.gz LIWBRFVCYFQXPF-QHCPKHFHSA-N 1 2 468.985 3.560 50 0 JHAALO COc1ccc([C@H](CNC(=O)c2cc(S(C)(=O)=O)ccc2Cl)[NH+]2CCCCC2)cc1 ZINC000032969148 569603321 /nfs/dbraw/zinc/60/33/21/569603321.db2.gz PBHUCSIFVRJHMN-NRFANRHFSA-N 1 2 450.988 3.709 50 0 JHAALO Cc1ccc(N2CCN(c3nc(N(C)C)c4c([nH+]3)CCN(C(=O)c3ccccc3C)C4)CC2)cc1 ZINC000034676587 569641461 /nfs/dbraw/zinc/64/14/61/569641461.db2.gz WLHTXBGABXTAHB-UHFFFAOYSA-N 1 2 470.621 3.685 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000067205109 569677815 /nfs/dbraw/zinc/67/78/15/569677815.db2.gz CWHKSICRFCASSF-QHCPKHFHSA-N 1 2 468.985 3.642 50 0 JHAALO Cc1ccc2c(c1C)NC(=O)[C@]21C(C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000035363859 569682713 /nfs/dbraw/zinc/68/27/13/569682713.db2.gz LRETZOQIWBOJBH-LNNYYZMHSA-N 1 2 467.525 3.911 50 0 biogenic JHAALO Cc1ccc2c(c1C)NC(=O)[C@]21C(C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000035363859 569682715 /nfs/dbraw/zinc/68/27/15/569682715.db2.gz LRETZOQIWBOJBH-LNNYYZMHSA-N 1 2 467.525 3.911 50 0 biogenic JHAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1N1CCN(c2ccc(F)cc2)CC1)N1CCOCC1 ZINC000067288083 569684769 /nfs/dbraw/zinc/68/47/69/569684769.db2.gz DMWFDJSLVWUTHZ-UHFFFAOYSA-N 1 2 454.933 3.826 50 0 JHAALO COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2OC)CC3)cc1F ZINC000067291421 569685510 /nfs/dbraw/zinc/68/55/10/569685510.db2.gz BERDJHOESDEJDC-UHFFFAOYSA-N 1 2 484.553 3.628 50 0 JHAALO COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2OC)CC3)cc1F ZINC000067291421 569685511 /nfs/dbraw/zinc/68/55/11/569685511.db2.gz BERDJHOESDEJDC-UHFFFAOYSA-N 1 2 484.553 3.628 50 0 JHAALO Cc1cccc(N(C)C(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(F)cc2)CC3)c1 ZINC000067291601 569685843 /nfs/dbraw/zinc/68/58/43/569685843.db2.gz RTXVRIASCXZYCD-UHFFFAOYSA-N 1 2 452.555 3.943 50 0 JHAALO Cc1cccc(N(C)C(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(F)cc2)CC3)c1 ZINC000067291601 569685845 /nfs/dbraw/zinc/68/58/45/569685845.db2.gz RTXVRIASCXZYCD-UHFFFAOYSA-N 1 2 452.555 3.943 50 0 JHAALO O=C(CC1CCN(C(=O)c2ccc3oc(C4CC4)nc3c2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000035512531 569698583 /nfs/dbraw/zinc/69/85/83/569698583.db2.gz WRTJZAIWEUZPOB-UHFFFAOYSA-N 1 2 473.577 3.691 50 0 JHAALO CCc1nnc(-c2cc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c[nH]2)o1 ZINC000085621678 569711338 /nfs/dbraw/zinc/71/13/38/569711338.db2.gz SHVRXSQQXIGMLP-UHFFFAOYSA-N 1 2 477.590 3.723 50 0 JHAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000089553020 569718864 /nfs/dbraw/zinc/71/88/64/569718864.db2.gz ACVOSOCMXAYGGM-LJQANCHMSA-N 1 2 491.057 3.664 50 0 JHAALO CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCC[N@@H+]1Cc1nc(CNC(=O)c2ccccc2)no1 ZINC000089662022 569719413 /nfs/dbraw/zinc/71/94/13/569719413.db2.gz SGVOPOIASKVKJJ-UXHICEINSA-N 1 2 469.586 3.754 50 0 JHAALO CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCC[N@H+]1Cc1nc(CNC(=O)c2ccccc2)no1 ZINC000089662022 569719414 /nfs/dbraw/zinc/71/94/14/569719414.db2.gz SGVOPOIASKVKJJ-UXHICEINSA-N 1 2 469.586 3.754 50 0 JHAALO CCCCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000095482543 569724908 /nfs/dbraw/zinc/72/49/08/569724908.db2.gz DCGRARIXPPEBOK-UHFFFAOYSA-N 1 2 450.004 3.871 50 0 JHAALO CCS(=O)(=O)N1CCN(c2nc(CC(C)C)[nH+]c(C)c2Cc2c(F)cccc2Cl)CC1 ZINC000095540855 569726442 /nfs/dbraw/zinc/72/64/42/569726442.db2.gz VBXVQDGUGCHBQX-UHFFFAOYSA-N 1 2 469.026 3.839 50 0 JHAALO CN(C)c1nc(N2CCN(c3ccccc3F)CC2)nc2c1C[N@H+](Cc1cccs1)CC2 ZINC000095545007 569727018 /nfs/dbraw/zinc/72/70/18/569727018.db2.gz OBTFCWYHFFTGPL-UHFFFAOYSA-N 1 2 452.603 3.628 50 0 JHAALO CN(C)c1nc(N2CCN(c3ccccc3F)CC2)nc2c1C[N@@H+](Cc1cccs1)CC2 ZINC000095545007 569727020 /nfs/dbraw/zinc/72/70/20/569727020.db2.gz OBTFCWYHFFTGPL-UHFFFAOYSA-N 1 2 452.603 3.628 50 0 JHAALO O=C(/C=C\c1ccccc1)N1CCC(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)CC1 ZINC000096117680 569735819 /nfs/dbraw/zinc/73/58/19/569735819.db2.gz NKDOPKLCWKNSON-FLIBITNWSA-N 1 2 451.998 3.936 50 0 JHAALO C[C@H](C(=O)N1CCCCCC1)[NH+]1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000096126369 569736223 /nfs/dbraw/zinc/73/62/23/569736223.db2.gz BBZGUQGRNRPBRG-MRXNPFEDSA-N 1 2 474.955 3.706 50 0 JHAALO COCCCN1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(C(=S)Nc1cccc(Cl)c1)CC2 ZINC000036027006 569750919 /nfs/dbraw/zinc/75/09/19/569750919.db2.gz HYQGGBSRSPYUIA-QFIPXVFZSA-N 1 2 487.069 3.909 50 0 JHAALO COc1ccc(CCN2C(=O)[C@@H](CC(C)C)[NH2+]C23CCN(C(=O)c2cccs2)CC3)cc1OC ZINC000036029690 569751270 /nfs/dbraw/zinc/75/12/70/569751270.db2.gz OALMEZHJVPUGPF-HXUWFJFHSA-N 1 2 485.650 3.787 50 0 JHAALO CC[C@@H](C(=O)N1CC[NH+]([C@@H](C(=O)NCCc2ccccn2)C2CCCC2)CC1)c1ccccc1 ZINC000036251439 569758433 /nfs/dbraw/zinc/75/84/33/569758433.db2.gz YNPBHYPOVOOSMJ-CLJLJLNGSA-N 1 2 462.638 3.637 50 0 JHAALO O=C(NCCc1ccccn1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000036251326 569758537 /nfs/dbraw/zinc/75/85/37/569758537.db2.gz HUDHMGYXWRHFJA-HSZRJFAPSA-N 1 2 488.554 3.776 50 0 JHAALO COc1cc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc(OC)c1 ZINC000036311683 569759575 /nfs/dbraw/zinc/75/95/75/569759575.db2.gz TVNRLDPHTIJSJU-DEOSSOPVSA-N 1 2 469.557 3.798 50 0 JHAALO COc1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)cc1OC ZINC000036311857 569759744 /nfs/dbraw/zinc/75/97/44/569759744.db2.gz RTXDALPPSNOLDS-DEOSSOPVSA-N 1 2 469.557 3.798 50 0 JHAALO CCOC(=O)CCC(=O)N1CC[NH+]([C@H](C(=O)Nc2ccc(C(C)C)cc2)C2CCCC2)CC1 ZINC000036311800 569759762 /nfs/dbraw/zinc/75/97/62/569759762.db2.gz NRSQRRQGSVLESY-VWLOTQADSA-N 1 2 457.615 3.795 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccccc3)C[C@H]2c2cc(OC)ccc2OC)CC1 ZINC000036344333 569766950 /nfs/dbraw/zinc/76/69/50/569766950.db2.gz WRJIVZXPHLPDGK-DEOSSOPVSA-N 1 2 479.577 3.657 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccc(C)c3)C[C@H]2c2ccccc2OC)CC1 ZINC000036345319 569767892 /nfs/dbraw/zinc/76/78/92/569767892.db2.gz DTPFLQARYASZLK-DEOSSOPVSA-N 1 2 463.578 3.956 50 0 JHAALO Cc1c2ccc(OCC(=O)N3CC[NH+](Cc4ccncc4)CC3)cc2oc(=O)c1Cc1ccccc1 ZINC000036358134 569772121 /nfs/dbraw/zinc/77/21/21/569772121.db2.gz GLJVRETXMACISC-UHFFFAOYSA-N 1 2 483.568 3.810 50 0 JHAALO COc1ccc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3cnc4ccccc4n3)nc21 ZINC000036707457 569780229 /nfs/dbraw/zinc/78/02/29/569780229.db2.gz JEBJILUZQZYKIR-UHFFFAOYSA-N 1 2 477.590 3.926 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CN1C(=O)N[C@@H](Cc3ccccc3)C1=O)CC2 ZINC000037201857 569781476 /nfs/dbraw/zinc/78/14/76/569781476.db2.gz ZNYUEEITDACMDS-JYFHCDHNSA-N 1 2 471.557 3.772 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CN1C(=O)N[C@@H](Cc3ccccc3)C1=O)CC2 ZINC000037201857 569781477 /nfs/dbraw/zinc/78/14/77/569781477.db2.gz ZNYUEEITDACMDS-JYFHCDHNSA-N 1 2 471.557 3.772 50 0 JHAALO CC[C@@H]1S[C@@H](c2ccc(F)cc2)N(CC[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)C1=O ZINC000037264200 569782073 /nfs/dbraw/zinc/78/20/73/569782073.db2.gz ALHUMBKQPRMEJY-URXFXBBRSA-N 1 2 459.562 3.775 50 0 JHAALO COc1cccc2cc(C(=O)NC[C@H](c3ccco3)[NH+]3CCN(c4ccc(F)cc4)CC3)c(=O)oc21 ZINC000038597726 569805435 /nfs/dbraw/zinc/80/54/35/569805435.db2.gz FQUGDMVGQHIHFV-JOCHJYFZSA-N 1 2 491.519 3.827 50 0 JHAALO O=C(c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000038652236 569805758 /nfs/dbraw/zinc/80/57/58/569805758.db2.gz CSRKQBPPPLNDQZ-UHFFFAOYSA-N 1 2 458.953 3.941 50 0 JHAALO Cc1ccc([C@@H](CNC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)[NH+]2CCOCC2)cc1 ZINC000040156861 569821319 /nfs/dbraw/zinc/82/13/19/569821319.db2.gz SBVFCJRRYGVMBX-OAQYLSRUSA-N 1 2 454.958 3.821 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2CCC[N@@H+]2Cc2ccccc2)c1 ZINC000040158594 569822209 /nfs/dbraw/zinc/82/22/09/569822209.db2.gz KAIDZZOVLMITDB-JOCHJYFZSA-N 1 2 481.574 3.805 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2CCC[N@H+]2Cc2ccccc2)c1 ZINC000040158594 569822212 /nfs/dbraw/zinc/82/22/12/569822212.db2.gz KAIDZZOVLMITDB-JOCHJYFZSA-N 1 2 481.574 3.805 50 0 JHAALO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3)c2)C1 ZINC000104715421 569846158 /nfs/dbraw/zinc/84/61/58/569846158.db2.gz IZOVMUWKANJDID-DNVFCKCGSA-N 1 2 466.607 3.606 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)N2N=C(c3ccccc3F)C[C@@H]2c2ccccc2OC)C1 ZINC000105008776 569850245 /nfs/dbraw/zinc/85/02/45/569850245.db2.gz SKORWHFLPKTTJT-FDDCHVKYSA-N 1 2 467.541 3.787 50 0 JHAALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)N2N=C(c3ccccc3F)C[C@@H]2c2ccccc2OC)C1 ZINC000105008776 569850246 /nfs/dbraw/zinc/85/02/46/569850246.db2.gz SKORWHFLPKTTJT-FDDCHVKYSA-N 1 2 467.541 3.787 50 0 JHAALO COC(=O)C1C(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318409 569851780 /nfs/dbraw/zinc/85/17/80/569851780.db2.gz QUUALNLSZASTJC-HSZRJFAPSA-N 1 2 468.985 3.560 50 0 JHAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000229894928 570041942 /nfs/dbraw/zinc/04/19/42/570041942.db2.gz JCNKXIRUUSCPLN-SUWCGCSTSA-N 1 2 486.753 3.534 50 0 JHAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000229894928 570041943 /nfs/dbraw/zinc/04/19/43/570041943.db2.gz JCNKXIRUUSCPLN-SUWCGCSTSA-N 1 2 486.753 3.534 50 0 JHAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1)c1cccc2[nH]ccc21 ZINC000263618602 570173540 /nfs/dbraw/zinc/17/35/40/570173540.db2.gz UOXZXKITFFHXLT-RUZDIDTESA-N 1 2 474.540 3.564 50 0 JHAALO 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476.621 3.914 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000012412545 520518345 /nfs/dbraw/zinc/51/83/45/520518345.db2.gz AQAXNGYPOJWNQU-XMMPIXPASA-N 1 2 483.012 3.950 50 0 JHAALO CC[NH+](CC)[C@H](CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1Cl ZINC000021699372 520868619 /nfs/dbraw/zinc/86/86/19/520868619.db2.gz VCEDFGUVIKCBHW-OAQYLSRUSA-N 1 2 450.004 3.828 50 0 JHAALO CCOC(=O)N1CC[NH+]([C@@H](c2cccc(F)c2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000022698222 520957704 /nfs/dbraw/zinc/95/77/04/520957704.db2.gz HEKZATKEGOWETK-QHCPKHFHSA-N 1 2 469.513 3.506 50 0 JHAALO CCOc1ccc(NC(=O)N2CCC[C@H](c3cccc(C(=O)NCC[NH+]4CCOCC4)c3)C2)cc1 ZINC000033035197 521085845 /nfs/dbraw/zinc/08/58/45/521085845.db2.gz RMTMPBKNCZSXFE-QHCPKHFHSA-N 1 2 480.609 3.559 50 0 JHAALO CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000020467734 521496962 /nfs/dbraw/zinc/49/69/62/521496962.db2.gz QZAUBLBBLHMUBE-UHFFFAOYSA-N 1 2 478.574 3.648 50 0 JHAALO 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C[C@@H](C(=O)Nc1ccccc1C(=O)c1ccccc1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000022792602 524279194 /nfs/dbraw/zinc/27/91/94/524279194.db2.gz UPIJGLMPIOSGHW-QFIPXVFZSA-N 1 2 457.574 3.941 50 0 JHAALO COc1ccc(NC(=O)[C@H](c2ccccc2)[N@@H+]2CCCN(CC(=O)NC(C)(C)C)CC2)cc1Cl ZINC000022789998 524610632 /nfs/dbraw/zinc/61/06/32/524610632.db2.gz JFJVAUDLRBKGEM-DEOSSOPVSA-N 1 2 487.044 3.951 50 0 JHAALO COc1ccc(NC(=O)[C@H](c2ccccc2)[N@H+]2CCCN(CC(=O)NC(C)(C)C)CC2)cc1Cl ZINC000022789998 524610640 /nfs/dbraw/zinc/61/06/40/524610640.db2.gz JFJVAUDLRBKGEM-DEOSSOPVSA-N 1 2 487.044 3.951 50 0 JHAALO Cc1ccc(C[C@@]2(CCC(=O)N3CC[NH+](Cc4cccc(Cl)c4)CC3)CCC(=O)N2)cc1 ZINC000014963516 524668870 /nfs/dbraw/zinc/66/88/70/524668870.db2.gz QUVZINSPGDNKIS-SANMLTNESA-N 1 2 454.014 3.964 50 0 JHAALO COc1ccccc1[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000016512270 524819443 /nfs/dbraw/zinc/81/94/43/524819443.db2.gz WHCFINJWYBPYFD-AMGIVPHBSA-N 1 2 472.541 3.992 50 0 JHAALO COc1ccccc1[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000016512270 524819450 /nfs/dbraw/zinc/81/94/50/524819450.db2.gz WHCFINJWYBPYFD-AMGIVPHBSA-N 1 2 472.541 3.992 50 0 JHAALO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)[nH+]c3n4CCCCC3)c2)C[C@H](C)O1 ZINC000014910450 525054227 /nfs/dbraw/zinc/05/42/27/525054227.db2.gz NKMUOERMSHXTKF-HDICACEKSA-N 1 2 482.606 3.813 50 0 JHAALO COc1ccc([C@@H](NC(=O)Cn2c3ccccc3nc2SC(F)F)c2[nH+]ccn2C)cc1 ZINC000022471110 525194386 /nfs/dbraw/zinc/19/43/86/525194386.db2.gz BPJHUJQMRDKOLP-LJQANCHMSA-N 1 2 457.506 3.999 50 0 JHAALO Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)cc1 ZINC000022444606 525271192 /nfs/dbraw/zinc/27/11/92/525271192.db2.gz ITFDGDWITAAVOD-UHFFFAOYSA-N 1 2 471.623 3.561 50 0 JHAALO COc1ccc([C@H](NC(=O)Cn2c3ccccc3nc2SC(F)F)c2[nH+]ccn2C)cc1 ZINC000022471114 525368484 /nfs/dbraw/zinc/36/84/84/525368484.db2.gz BPJHUJQMRDKOLP-IBGZPJMESA-N 1 2 457.506 3.999 50 0 JHAALO Cc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000020441575 525576417 /nfs/dbraw/zinc/57/64/17/525576417.db2.gz KHLPBFBOSJIQKE-RUZDIDTESA-N 1 2 453.583 3.976 50 0 JHAALO Cc1ccc(S(=O)(=O)N[C@H](CCSc2[nH+]cnc3c2cnn3C)c2ccccc2)cc1 ZINC000021754729 525588751 /nfs/dbraw/zinc/58/87/51/525588751.db2.gz NVKHIWPGINVZQU-HXUWFJFHSA-N 1 2 453.593 3.874 50 0 JHAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1 ZINC000016174980 525756975 /nfs/dbraw/zinc/75/69/75/525756975.db2.gz VUUXPVAYKHHAGZ-HHHXNRCGSA-N 1 2 482.584 3.806 50 0 JHAALO Cc1c(S(=O)(=O)N2CC[NH+](C)CC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)n1C ZINC000065008748 525885628 /nfs/dbraw/zinc/88/56/28/525885628.db2.gz XZSDDIHVRMEZRI-UHFFFAOYSA-N 1 2 451.017 3.714 50 0 JHAALO C[C@H](C(=O)NC1CC1)[NH+]1CCN(Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2=S)CC1 ZINC000022809043 526026345 /nfs/dbraw/zinc/02/63/45/526026345.db2.gz GUALWPGBGGGQOY-GOSISDBHSA-N 1 2 497.068 3.966 50 0 JHAALO C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000022803038 526176512 /nfs/dbraw/zinc/17/65/12/526176512.db2.gz IKGIDVYCKCZIST-SFHVURJKSA-N 1 2 450.608 3.568 50 0 JHAALO O[C@H](COc1cccc(C(F)(F)F)c1)C[NH+]1CCN(c2nc(-c3ccccc3)ns2)CC1 ZINC000013465066 526290279 /nfs/dbraw/zinc/29/02/79/526290279.db2.gz VYBOSIDGOCLFAG-SFHVURJKSA-N 1 2 464.513 3.786 50 0 JHAALO O=C(c1cc(-c2ccco2)nn1-c1ccccc1)N1CCN(Cc2cn3ccccc3[nH+]2)CC1 ZINC000012520080 526594448 /nfs/dbraw/zinc/59/44/48/526594448.db2.gz OVNGJXJCBNAESS-UHFFFAOYSA-N 1 2 452.518 3.738 50 0 JHAALO O=C(c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1)N1CCN(c2cccc[nH+]2)CC1 ZINC000004118878 526670019 /nfs/dbraw/zinc/67/00/19/526670019.db2.gz NZELHCGEQZMIBB-UHFFFAOYSA-N 1 2 479.480 3.630 50 0 JHAALO O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033530984 526672432 /nfs/dbraw/zinc/67/24/32/526672432.db2.gz PTXKZBSCHHVBSC-TWGQIWQCSA-N 1 2 474.026 3.596 50 0 JHAALO O=C(CN1CC[NH+](Cc2ccccc2F)CC1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 ZINC000022805226 526776653 /nfs/dbraw/zinc/77/66/53/526776653.db2.gz LSHFICMRHBMRRR-UHFFFAOYSA-N 1 2 490.535 3.563 50 0 JHAALO O=C1C(=Cc2ccc3c(c2)OCO3)NC(=S)N1C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020366942 526945744 /nfs/dbraw/zinc/94/57/44/526945744.db2.gz OTBNGGWWXMCTCR-VCHYOVAHSA-N 1 2 490.507 3.683 50 0 JHAALO O=C1NC2(CCCCC2)C(=O)N1CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022807871 527059768 /nfs/dbraw/zinc/05/97/68/527059768.db2.gz OIWJHDWUCLJXCB-UHFFFAOYSA-N 1 2 468.548 3.884 50 0 JHAALO O=C1c2cccc(N3CC[NH+](C/C=C/c4ccco4)CC3)c2C(=O)N1Cc1ccc2c(c1)OCO2 ZINC000014883719 527126469 /nfs/dbraw/zinc/12/64/69/527126469.db2.gz UNPMYGABRQDWMW-DUXPYHPUSA-N 1 2 471.513 3.640 50 0 JHAALO O=C1c2ccccc2C(=O)N1CC[NH+]1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 ZINC000016524351 527130458 /nfs/dbraw/zinc/13/04/58/527130458.db2.gz BIGXULJFQGPVJL-UHFFFAOYSA-N 1 2 452.967 3.882 50 0 JHAALO O=S(=O)(c1cc(Br)ccc1Br)N1CC[NH+](Cc2ccccc2)CC1 ZINC000016089107 527265902 /nfs/dbraw/zinc/26/59/02/527265902.db2.gz MUYKCJOXLRCJQA-UHFFFAOYSA-N 1 2 474.218 3.718 50 0 JHAALO O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000020442100 527289892 /nfs/dbraw/zinc/28/98/92/527289892.db2.gz GDLCVZWRNVREOI-NDBXHCKUSA-N 1 2 479.492 3.569 50 0 JHAALO O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000020442100 527289897 /nfs/dbraw/zinc/28/98/97/527289897.db2.gz GDLCVZWRNVREOI-NDBXHCKUSA-N 1 2 479.492 3.569 50 0 JHAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 ZINC000016470835 527464822 /nfs/dbraw/zinc/46/48/22/527464822.db2.gz HVDODPAENJKMLI-OAQYLSRUSA-N 1 2 472.998 3.768 50 0 JHAALO COc1ccccc1N(C[C@H](O)Cn1c(C)[nH+]c2ccccc21)S(=O)(=O)c1ccc(C)cc1 ZINC000000895709 553832146 /nfs/dbraw/zinc/83/21/46/553832146.db2.gz NAKUMRGJWUUECT-HXUWFJFHSA-N 1 2 465.575 3.918 50 0 JHAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(-c4ccc(Cl)cc4)c1O)[N@H+](C)CC3)OCO2 ZINC000002152571 554070761 /nfs/dbraw/zinc/07/07/61/554070761.db2.gz YCCMLVYKIKKETK-QGZVFWFLSA-N 1 2 473.938 3.569 50 0 biogenic JHAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(-c4ccc(Cl)cc4)c1O)[N@@H+](C)CC3)OCO2 ZINC000002152571 554070766 /nfs/dbraw/zinc/07/07/66/554070766.db2.gz YCCMLVYKIKKETK-QGZVFWFLSA-N 1 2 473.938 3.569 50 0 biogenic JHAALO C[NH+](C)c1ccc(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1 ZINC000002444402 554211772 /nfs/dbraw/zinc/21/17/72/554211772.db2.gz BQDZGFBOXNPNJZ-UHFFFAOYSA-N 1 2 480.528 3.881 50 0 JHAALO CCOC(=O)c1c2c(sc1NC(=O)COC(=O)c1cc(C)nc3ccccc31)C[N@@H+](C)CC2 ZINC000002746323 554324046 /nfs/dbraw/zinc/32/40/46/554324046.db2.gz KFJQRPTVBIAWSH-UHFFFAOYSA-N 1 2 467.547 3.565 50 0 JHAALO CCOC(=O)c1c2c(sc1NC(=O)COC(=O)c1cc(C)nc3ccccc31)C[N@H+](C)CC2 ZINC000002746323 554324048 /nfs/dbraw/zinc/32/40/48/554324048.db2.gz KFJQRPTVBIAWSH-UHFFFAOYSA-N 1 2 467.547 3.565 50 0 JHAALO O=C(c1cnn2c1nc(-c1ccc(F)cc1)cc2C(F)F)N1CCN(c2cccc[nH+]2)CC1 ZINC000002780406 554341693 /nfs/dbraw/zinc/34/16/93/554341693.db2.gz ZNOQLPSWEZABOQ-UHFFFAOYSA-N 1 2 452.440 3.830 50 0 JHAALO O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CCC([NH+]2CCCCC2)CC1 ZINC000002974386 554414934 /nfs/dbraw/zinc/41/49/34/554414934.db2.gz QTRTXSRDNJGWDG-UHFFFAOYSA-N 1 2 486.638 3.825 50 0 JHAALO CC[N@H+](CCCNC(=O)CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)c1cccc(C)c1 ZINC000002975311 554415276 /nfs/dbraw/zinc/41/52/76/554415276.db2.gz QJACKNKJZKQFCX-UHFFFAOYSA-N 1 2 468.579 3.519 50 0 JHAALO CC[N@@H+](CCCNC(=O)CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)c1cccc(C)c1 ZINC000002975311 554415277 /nfs/dbraw/zinc/41/52/77/554415277.db2.gz QJACKNKJZKQFCX-UHFFFAOYSA-N 1 2 468.579 3.519 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC[C@H](c3c[nH]c4ccccc43)c3ccccc3)nc2)CC1 ZINC000008988260 554850638 /nfs/dbraw/zinc/85/06/38/554850638.db2.gz ISIMYXYOJRIHGV-QHCPKHFHSA-N 1 2 475.618 3.743 50 0 JHAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC[C@@H](c3c[nH]c4ccccc43)c3ccccc3)nc2)CC1 ZINC000008988264 554850907 /nfs/dbraw/zinc/85/09/07/554850907.db2.gz ISIMYXYOJRIHGV-HSZRJFAPSA-N 1 2 475.618 3.743 50 0 JHAALO Cc1ccc(N2C(=O)C[C@@H](C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)[C@H]2c2cccs2)cc1 ZINC000009052873 554872876 /nfs/dbraw/zinc/87/28/76/554872876.db2.gz UUONIFOUNGIJMD-BWKNWUBXSA-N 1 2 476.602 3.699 50 0 JHAALO CC[N@H+](CCCNC(=O)[C@H]1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1)c1ccccc1 ZINC000009118951 554909360 /nfs/dbraw/zinc/90/93/60/554909360.db2.gz FKDHBTGIVHYMJR-NRFANRHFSA-N 1 2 463.582 3.994 50 0 JHAALO CC[N@@H+](CCCNC(=O)[C@H]1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1)c1ccccc1 ZINC000009118951 554909361 /nfs/dbraw/zinc/90/93/61/554909361.db2.gz FKDHBTGIVHYMJR-NRFANRHFSA-N 1 2 463.582 3.994 50 0 JHAALO Cn1c2nc(C[NH+]3CCC(Cc4ccccc4)CC3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000009124026 554914695 /nfs/dbraw/zinc/91/46/95/554914695.db2.gz XRVALSYZGWFBAL-UHFFFAOYSA-N 1 2 492.023 3.590 50 0 JHAALO C[C@@H]1c2cc3c(cc2CC[N@H+]1CC(=O)Nc1cc(Cl)ccc1-n1cncn1)OCCCO3 ZINC000009128918 554926362 /nfs/dbraw/zinc/92/63/62/554926362.db2.gz YEXUUCQCDHYFCY-OAHLLOKOSA-N 1 2 453.930 3.640 50 0 JHAALO C[C@@H]1c2cc3c(cc2CC[N@@H+]1CC(=O)Nc1cc(Cl)ccc1-n1cncn1)OCCCO3 ZINC000009128918 554926363 /nfs/dbraw/zinc/92/63/63/554926363.db2.gz YEXUUCQCDHYFCY-OAHLLOKOSA-N 1 2 453.930 3.640 50 0 JHAALO COc1ccc(C2=NN(C(=O)C[NH+]3CCC(n4c(=O)[nH]c5ccccc54)CC3)[C@@H](c3ccco3)C2)cc1 ZINC000009217656 554986212 /nfs/dbraw/zinc/98/62/12/554986212.db2.gz OMYANOQTDUZLNG-RUZDIDTESA-N 1 2 499.571 3.946 50 0 JHAALO O=C(C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009465302 555239242 /nfs/dbraw/zinc/23/92/42/555239242.db2.gz UXZFEAWSOQAOIW-HXUWFJFHSA-N 1 2 470.620 3.856 50 0 JHAALO O=C(C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009465302 555239244 /nfs/dbraw/zinc/23/92/44/555239244.db2.gz UXZFEAWSOQAOIW-HXUWFJFHSA-N 1 2 470.620 3.856 50 0 JHAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)[C@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCC2 ZINC000009586270 555396555 /nfs/dbraw/zinc/39/65/55/555396555.db2.gz HBNKKATWZSQGIQ-MRXNPFEDSA-N 1 2 451.596 3.597 50 0 JHAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)[C@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCC2 ZINC000009586270 555396561 /nfs/dbraw/zinc/39/65/61/555396561.db2.gz HBNKKATWZSQGIQ-MRXNPFEDSA-N 1 2 451.596 3.597 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000009591716 555405495 /nfs/dbraw/zinc/40/54/95/555405495.db2.gz KEFWNZXQBJCYIF-NRFANRHFSA-N 1 2 484.622 3.805 50 0 JHAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000009591716 555405498 /nfs/dbraw/zinc/40/54/98/555405498.db2.gz KEFWNZXQBJCYIF-NRFANRHFSA-N 1 2 484.622 3.805 50 0 JHAALO CC1=[NH+]N(Cc2cccc(Cl)c2)c2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2C1 ZINC000009707512 555430515 /nfs/dbraw/zinc/43/05/15/555430515.db2.gz WOPHRNVWDALCRO-UHFFFAOYSA-N 1 2 483.359 3.648 50 0 JHAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000009730117 555465075 /nfs/dbraw/zinc/46/50/75/555465075.db2.gz ITRIJEPPJPQLCR-KRWDZBQOSA-N 1 2 498.070 3.806 50 0 JHAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000009730117 555465076 /nfs/dbraw/zinc/46/50/76/555465076.db2.gz ITRIJEPPJPQLCR-KRWDZBQOSA-N 1 2 498.070 3.806 50 0 JHAALO CCCOc1cccc([C@@H]2C(S(=O)(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CC[NH+](C)C)c1 ZINC000019897748 555533283 /nfs/dbraw/zinc/53/32/83/555533283.db2.gz SENVIZVOISXIBR-HXUWFJFHSA-N 1 2 478.998 3.817 50 0 JHAALO Cc1ccc([C@H]2CC(=O)c3cnc(N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)nc3C2)cc1 ZINC000019899854 555535108 /nfs/dbraw/zinc/53/51/08/555535108.db2.gz VXYVVYPSCOGVLI-OAQYLSRUSA-N 1 2 456.546 3.749 50 0 JHAALO CCOC(=O)c1c(C)c(C)sc1NC(=O)CN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000020168040 555678264 /nfs/dbraw/zinc/67/82/64/555678264.db2.gz JOGPQAJEFZYZON-UHFFFAOYSA-N 1 2 450.004 3.951 50 0 JHAALO CCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020219650 555715234 /nfs/dbraw/zinc/71/52/34/555715234.db2.gz ZPGUMXAKWVQDND-DEOSSOPVSA-N 1 2 462.546 3.849 50 0 JHAALO O=C(c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl)N1CCN(c2cccc[nH+]2)CC1 ZINC000014240664 555741567 /nfs/dbraw/zinc/74/15/67/555741567.db2.gz GGSORYAAKKZTOF-UHFFFAOYSA-N 1 2 474.945 3.637 50 0 JHAALO Cc1nn(Cc2ccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)o2)c(C)c1Br ZINC000020255848 555743866 /nfs/dbraw/zinc/74/38/66/555743866.db2.gz AZNCJASKUFHQNM-UHFFFAOYSA-N 1 2 457.372 3.862 50 0 JHAALO C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1 ZINC000014247187 555750874 /nfs/dbraw/zinc/75/08/74/555750874.db2.gz NHXDGMGHNHMAPD-FQEVSTJZSA-N 1 2 497.640 3.646 50 0 JHAALO CCOC(=O)C1C(C[NH+]2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000020283678 555753239 /nfs/dbraw/zinc/75/32/39/555753239.db2.gz SYYXPWKIZOAOOV-VWLOTQADSA-N 1 2 493.604 3.830 50 0 JHAALO CCC(NC1CC[NH+](Cc2ccccc2)CC1)=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000020291563 555761897 /nfs/dbraw/zinc/76/18/97/555761897.db2.gz PEFAOHWYHYPWKG-QURGRASLSA-N 1 2 466.969 3.841 50 0 JHAALO COc1ccc2c(c1)oc1c(c2=O)[C@H](c2cccc(OC(C)C)c2)N(CCC[NH+]2CCOCC2)C1=O ZINC000020308358 555764536 /nfs/dbraw/zinc/76/45/36/555764536.db2.gz CUYXWVLGJKKEHB-VWLOTQADSA-N 1 2 492.572 3.856 50 0 JHAALO O=C(NCc1nccs1)c1nn(CC2CC2)c2c1C[N@H+](Cc1c[nH]nc1-c1ccccc1)CC2 ZINC000014539561 555829376 /nfs/dbraw/zinc/82/93/76/555829376.db2.gz FABJHOBUMSZWBC-UHFFFAOYSA-N 1 2 473.606 3.628 50 0 JHAALO O=C(NCc1nccs1)c1nn(CC2CC2)c2c1C[N@@H+](Cc1c[nH]nc1-c1ccccc1)CC2 ZINC000014539561 555829378 /nfs/dbraw/zinc/82/93/78/555829378.db2.gz FABJHOBUMSZWBC-UHFFFAOYSA-N 1 2 473.606 3.628 50 0 JHAALO O=C(c1cccc(Cl)c1)N(Cc1ccc(OCC[NH+]2CCOCC2)cc1)C[C@@H]1CCCO1 ZINC000020601184 555842200 /nfs/dbraw/zinc/84/22/00/555842200.db2.gz HAKHWOGLPMPLRO-DEOSSOPVSA-N 1 2 458.986 3.872 50 0 JHAALO Cc1ccc(C)c(S(=O)(=O)Nc2ccc(Nc3cc(N4CCOCC4)[nH+]c(C)n3)cc2)c1 ZINC000021794907 555856395 /nfs/dbraw/zinc/85/63/95/555856395.db2.gz HXEMJVJKYGZYQO-UHFFFAOYSA-N 1 2 453.568 3.783 50 0 JHAALO COc1ccccc1[C@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)[NH+]1CCN(c2ccccn2)CC1 ZINC000015017763 555858966 /nfs/dbraw/zinc/85/89/66/555858966.db2.gz JYXMDXDJCVFHGL-VPUSJEBWSA-N 1 2 456.546 3.679 50 0 JHAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1 ZINC000022130807 555880162 /nfs/dbraw/zinc/88/01/62/555880162.db2.gz DXBIHSRRBZXDNW-VWLOTQADSA-N 1 2 497.592 3.738 50 0 JHAALO CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@H+](C)Cc1cccs1 ZINC000015450889 555909938 /nfs/dbraw/zinc/90/99/38/555909938.db2.gz LKZBISCMYBBKAB-UHFFFAOYSA-N 1 2 465.641 3.780 50 0 JHAALO CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@@H+](C)Cc1cccs1 ZINC000015450889 555909941 /nfs/dbraw/zinc/90/99/41/555909941.db2.gz LKZBISCMYBBKAB-UHFFFAOYSA-N 1 2 465.641 3.780 50 0 JHAALO COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@@H](c2cccs2)[NH+](C)C)ccc1C ZINC000015536810 555913896 /nfs/dbraw/zinc/91/38/96/555913896.db2.gz HHOMJPFEKSLQKD-IBGZPJMESA-N 1 2 473.620 3.899 50 0 JHAALO COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCn2cc[nH+]c2)cc(OC)c1OC ZINC000015671147 555927805 /nfs/dbraw/zinc/92/78/05/555927805.db2.gz JAZZWBGWFQZOPO-QHCPKHFHSA-N 1 2 489.528 3.959 50 0 JHAALO C[C@]1(C(=O)NC2CCCCCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000015678251 555943347 /nfs/dbraw/zinc/94/33/47/555943347.db2.gz LFCMBTBMWBBCQV-MUUNZHRXSA-N 1 2 496.652 3.914 50 0 JHAALO COc1ccc(C[NH+]2CCN(Cc3csc(CC(=O)Nc4ccccc4C)n3)CC2)cc1OC ZINC000022925142 555977332 /nfs/dbraw/zinc/97/73/32/555977332.db2.gz ORQFPDRAYWXTAH-UHFFFAOYSA-N 1 2 480.634 3.968 50 0 JHAALO CCOC(=O)C1=C(CN2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1CC ZINC000022926145 555977829 /nfs/dbraw/zinc/97/78/29/555977829.db2.gz VWIOEFKBKXHSFU-JOCHJYFZSA-N 1 2 498.574 3.580 50 0 JHAALO Cc1cc2c(cc1S(=O)(=O)NCC[N@@H+]1CCc3ccccc3C1)[nH]c1c2C(=O)CC(C)(C)C1 ZINC000015733777 555979485 /nfs/dbraw/zinc/97/94/85/555979485.db2.gz JKAFWVIUEHWTKL-UHFFFAOYSA-N 1 2 465.619 3.968 50 0 JHAALO Cc1cc2c(cc1S(=O)(=O)NCC[N@H+]1CCc3ccccc3C1)[nH]c1c2C(=O)CC(C)(C)C1 ZINC000015733777 555979489 /nfs/dbraw/zinc/97/94/89/555979489.db2.gz JKAFWVIUEHWTKL-UHFFFAOYSA-N 1 2 465.619 3.968 50 0 JHAALO COc1ccc(Cl)cc1N1C(=O)C[C@H](N2CC[NH+](Cc3ccc(Cl)s3)CC2)C1=O ZINC000022931704 555984963 /nfs/dbraw/zinc/98/49/63/555984963.db2.gz QCDUOQGZPAWBJF-INIZCTEOSA-N 1 2 454.379 3.513 50 0 JHAALO COc1cc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000022997551 555997333 /nfs/dbraw/zinc/99/73/33/555997333.db2.gz KWCSDYAWWNTMQD-UHFFFAOYSA-N 1 2 485.606 4.000 50 0 JHAALO Brc1ccc(CN2CCc3nc(N4CCN(c5cccc[nH+]5)CC4)ncc3C2)cc1 ZINC000015779619 555998106 /nfs/dbraw/zinc/99/81/06/555998106.db2.gz JNEJWQRLADGYBX-UHFFFAOYSA-N 1 2 465.399 3.519 50 0 JHAALO Cc1nnc(SCC(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)n1-c1cc(C)ccc1C ZINC000012534776 556006920 /nfs/dbraw/zinc/00/69/20/556006920.db2.gz MXJXINVLRIKCSM-UHFFFAOYSA-N 1 2 477.634 3.564 50 0 JHAALO COc1ccc([C@H](NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2[nH+]ccn2C)cc1 ZINC000012547677 556024838 /nfs/dbraw/zinc/02/48/38/556024838.db2.gz FXMHPVVGWVTYBE-NRFANRHFSA-N 1 2 473.499 3.965 50 0 JHAALO COc1ccc(C[NH+]2CCN(Cn3nc(-c4ccccc4F)n(C)c3=S)CC2)cc1OC ZINC000023256869 556035602 /nfs/dbraw/zinc/03/56/02/556035602.db2.gz URXJURSQOUDEJK-UHFFFAOYSA-N 1 2 457.575 3.550 50 0 JHAALO O=C([C@H]1COc2ccccc2O1)N1CC[NH+](Cc2c(-c3ccccc3)nc3sccn23)CC1 ZINC000012560253 556051854 /nfs/dbraw/zinc/05/18/54/556051854.db2.gz CICJXJOCFRHCKR-JOCHJYFZSA-N 1 2 460.559 3.547 50 0 JHAALO COc1ccc(CNC(=O)[C@H](C)Sc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1 ZINC000023483113 556075047 /nfs/dbraw/zinc/07/50/47/556075047.db2.gz CKIROOZCHBHPOL-CVEARBPZSA-N 1 2 457.575 3.835 50 0 JHAALO C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)C1=O ZINC000023819665 556090163 /nfs/dbraw/zinc/09/01/63/556090163.db2.gz QKQAPHMYIAVIJT-MHZLTWQESA-N 1 2 462.594 3.679 50 0 JHAALO O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000023936618 556103060 /nfs/dbraw/zinc/10/30/60/556103060.db2.gz WTCYZILRRPKXQE-UHFFFAOYSA-N 1 2 495.620 3.724 50 0 JHAALO C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(C[NH+]2CCC(c3nc4ccccc4s3)CC2)C1=O ZINC000023956675 556105918 /nfs/dbraw/zinc/10/59/18/556105918.db2.gz IJWRETJUUDBRHA-RUZDIDTESA-N 1 2 478.574 3.672 50 0 JHAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc(OCc2cn3ccccc3n2)cc1 ZINC000023967705 556107354 /nfs/dbraw/zinc/10/73/54/556107354.db2.gz RVXQTRBSLPDRCW-VWLOTQADSA-N 1 2 456.546 3.717 50 0 JHAALO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C[NH+]3CCOCC3)c3ccccc3)cc2)cc1 ZINC000023968020 556107882 /nfs/dbraw/zinc/10/78/82/556107882.db2.gz SGAPEUHRFIHXML-AREMUKBSSA-N 1 2 493.629 3.623 50 0 JHAALO O=C1Nc2c(cccc2Cl)[C@@]12[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000016010427 556110179 /nfs/dbraw/zinc/11/01/79/556110179.db2.gz XHDWXUHYPICKIX-DVSDUFGPSA-N 1 2 486.753 3.534 50 0 JHAALO O=C1Nc2c(cccc2Cl)[C@@]12[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000016010427 556110181 /nfs/dbraw/zinc/11/01/81/556110181.db2.gz XHDWXUHYPICKIX-DVSDUFGPSA-N 1 2 486.753 3.534 50 0 JHAALO O=C(CNC(=O)c1ccc(F)cc1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000024132617 556122707 /nfs/dbraw/zinc/12/27/07/556122707.db2.gz MQLZWYYCGLBKLV-UHFFFAOYSA-N 1 2 467.491 3.768 50 0 JHAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3cc(C4CC4)nc4c3cnn4C(C)C)CC2)cc1 ZINC000012918911 556137950 /nfs/dbraw/zinc/13/79/50/556137950.db2.gz LYUPJWXMNIFVEK-UHFFFAOYSA-N 1 2 463.582 3.735 50 0 JHAALO COc1ccc(C[NH+]2CCN(C(=O)CNC(=O)c3ccc(Oc4ccccc4)cc3)CC2)cc1F ZINC000012920010 556138794 /nfs/dbraw/zinc/13/87/94/556138794.db2.gz PQHRXFGOZQZTKI-UHFFFAOYSA-N 1 2 477.536 3.701 50 0 JHAALO COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000012928167 556146213 /nfs/dbraw/zinc/14/62/13/556146213.db2.gz FGQDTZDIMJPNBN-XMMPIXPASA-N 1 2 485.631 3.593 50 0 JHAALO COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[N@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000012928167 556146215 /nfs/dbraw/zinc/14/62/15/556146215.db2.gz FGQDTZDIMJPNBN-XMMPIXPASA-N 1 2 485.631 3.593 50 0 JHAALO C[C@H](c1nnc(SCC(=O)NCCOc2ccc(Cl)cc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000024975146 556166809 /nfs/dbraw/zinc/16/68/09/556166809.db2.gz OJKUFAIEABOSFN-OAHLLOKOSA-N 1 2 477.993 3.970 50 0 JHAALO O=C(c1ccco1)N1CC[NH+](C[C@@H](O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000025139962 556180664 /nfs/dbraw/zinc/18/06/64/556180664.db2.gz KZEUYWKETFECQI-OAHLLOKOSA-N 1 2 466.378 3.515 50 0 JHAALO CC(C)C[C@@H](CNC(=O)c1cc(Br)c(Br)s1)[NH+]1CCOCC1 ZINC000012996912 556189414 /nfs/dbraw/zinc/18/94/14/556189414.db2.gz KYTYNYNLXIKVDF-NSHDSACASA-N 1 2 454.228 3.750 50 0 JHAALO COc1cn(CC(=O)Nc2cc(C)cc(C)c2)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000017010742 556200464 /nfs/dbraw/zinc/20/04/64/556200464.db2.gz UCKXOTZIKPTTAT-UHFFFAOYSA-N 1 2 478.568 3.574 50 0 JHAALO CC[N@H+](CCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)c1ccccc1 ZINC000025575991 556222830 /nfs/dbraw/zinc/22/28/30/556222830.db2.gz WKZNRDAWKJZFRW-KRWDZBQOSA-N 1 2 456.033 3.587 50 0 JHAALO CC[N@@H+](CCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)c1ccccc1 ZINC000025575991 556222832 /nfs/dbraw/zinc/22/28/32/556222832.db2.gz WKZNRDAWKJZFRW-KRWDZBQOSA-N 1 2 456.033 3.587 50 0 JHAALO Cc1cc(C(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c(C)n1[C@@H]1CCS(=O)(=O)C1 ZINC000025606146 556227156 /nfs/dbraw/zinc/22/71/56/556227156.db2.gz WKMFXSMYIDWCHL-GOSISDBHSA-N 1 2 481.603 3.568 50 0 JHAALO O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1)c1cccc(F)c1 ZINC000017150086 556227738 /nfs/dbraw/zinc/22/77/38/556227738.db2.gz RFIYPACKLLCOJW-QHCPKHFHSA-N 1 2 465.500 3.987 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000025810859 556236880 /nfs/dbraw/zinc/23/68/80/556236880.db2.gz FFHQUJKIHVVPME-QHCPKHFHSA-N 1 2 468.985 3.642 50 0 JHAALO O=C(C(c1ccccc1)c1ccccc1)N1CC[NH+](C[C@H](O)COc2cccc3ncccc32)CC1 ZINC000026180140 556250516 /nfs/dbraw/zinc/25/05/16/556250516.db2.gz KLWUUPVJTLHYIM-VWLOTQADSA-N 1 2 481.596 3.951 50 0 investigational JHAALO O=C(c1cc(-c2ccncc2)nc2ccccc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000026539308 556256403 /nfs/dbraw/zinc/25/64/03/556256403.db2.gz SFEJPQCLQRXMBQ-UHFFFAOYSA-N 1 2 452.514 3.984 50 0 JHAALO Cc1ccc(OCc2nc(CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cs2)cc1 ZINC000026935315 556266155 /nfs/dbraw/zinc/26/61/55/556266155.db2.gz JAZODKJJMKNPCV-UHFFFAOYSA-N 1 2 465.575 3.646 50 0 JHAALO C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000027050155 556273198 /nfs/dbraw/zinc/27/31/98/556273198.db2.gz LNPKOWBYMMLMJD-OAQYLSRUSA-N 1 2 475.614 3.785 50 0 JHAALO O=C1C[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1cccc(Br)c1 ZINC000019313577 556340188 /nfs/dbraw/zinc/34/01/88/556340188.db2.gz VGZXYMBNAGPSJG-GOSISDBHSA-N 1 2 482.300 3.922 50 0 JHAALO COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2c3ccccc3[nH+]c2NC[C@H](C)O)cc1 ZINC000028914957 556344106 /nfs/dbraw/zinc/34/41/06/556344106.db2.gz SPVOEAVWIJYELS-KRWDZBQOSA-N 1 2 473.533 3.729 50 0 JHAALO CCOC(=O)c1ccc2[nH+]cc(C(=O)OCC)c(NCCCOC(=O)c3ccncc3)c2c1 ZINC000019792953 556371974 /nfs/dbraw/zinc/37/19/74/556371974.db2.gz YYKPSRLYTXTTCX-UHFFFAOYSA-N 1 2 451.479 3.642 50 0 JHAALO CC(=O)N1CC[NH+]([C@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000019811029 556381880 /nfs/dbraw/zinc/38/18/80/556381880.db2.gz XIDNPQUXDMYGQB-ZEQRLZLVSA-N 1 2 469.994 3.732 50 0 JHAALO CCCn1c(C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000032739779 556479894 /nfs/dbraw/zinc/47/98/94/556479894.db2.gz GAEJYQDNKOMMEJ-SFHVURJKSA-N 1 2 476.668 3.939 50 0 JHAALO CCCn1c(C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000032739779 556479897 /nfs/dbraw/zinc/47/98/97/556479897.db2.gz GAEJYQDNKOMMEJ-SFHVURJKSA-N 1 2 476.668 3.939 50 0 JHAALO COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@@H](C)NS(=O)(=O)c2ccccc2)CC1 ZINC000036370311 563127277 /nfs/dbraw/zinc/12/72/77/563127277.db2.gz CSEFYVKZPKHWJA-NTKDMRAZSA-N 1 2 471.648 3.987 50 0 JHAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000059785026 563209204 /nfs/dbraw/zinc/20/92/04/563209204.db2.gz XLMSKOQEWNCEEK-VSGBNLITSA-N 1 2 498.602 3.601 50 0 JHAALO COc1cc(C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc(OC)c1OC ZINC000056945171 569592605 /nfs/dbraw/zinc/59/26/05/569592605.db2.gz DGVMLKRZNVMMRE-OAQYLSRUSA-N 1 2 465.550 3.599 50 0 JHAALO COc1cc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccccc3F)CC2)cc(OC)c1OC ZINC000056945724 569592907 /nfs/dbraw/zinc/59/29/07/569592907.db2.gz VJLBLFIKWJKCKE-NRFANRHFSA-N 1 2 483.540 3.738 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[N@@H+]1CCN(c2cccc(OC)c2)[C@H](C)C1 ZINC000057050800 569594089 /nfs/dbraw/zinc/59/40/89/569594089.db2.gz VLTZVNFGOYQYFR-QGZVFWFLSA-N 1 2 480.565 3.511 50 0 JHAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[N@H+]1CCN(c2cccc(OC)c2)[C@H](C)C1 ZINC000057050800 569594090 /nfs/dbraw/zinc/59/40/90/569594090.db2.gz VLTZVNFGOYQYFR-QGZVFWFLSA-N 1 2 480.565 3.511 50 0 JHAALO CCOc1ccc(CN(CCCn2cc[nH+]c2)C(=S)NCc2ccc3c(c2)OCO3)cc1 ZINC000008710048 569595659 /nfs/dbraw/zinc/59/56/59/569595659.db2.gz OEKIADMOSRISLY-UHFFFAOYSA-N 1 2 452.580 3.978 50 0 JHAALO C[C@@H](c1ccc(S(N)(=O)=O)cc1)[N@H+](C)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000057293261 569596013 /nfs/dbraw/zinc/59/60/13/569596013.db2.gz AQQOFIYVJFEJHR-KXBFYZLASA-N 1 2 488.660 3.828 50 0 JHAALO C[C@@H](c1ccc(S(N)(=O)=O)cc1)[N@@H+](C)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000057293261 569596014 /nfs/dbraw/zinc/59/60/14/569596014.db2.gz AQQOFIYVJFEJHR-KXBFYZLASA-N 1 2 488.660 3.828 50 0 JHAALO C[C@@H](NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1ccc2c(c1)OCO2 ZINC000008721077 569598404 /nfs/dbraw/zinc/59/84/04/569598404.db2.gz IKXUCLKJILXBLP-CABCVRRESA-N 1 2 471.558 3.727 50 0 JHAALO CCc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4cccc(Cl)c4)CC3)C2C(=O)OC)cc1 ZINC000057415268 569600689 /nfs/dbraw/zinc/60/06/89/569600689.db2.gz IUWODZCDLHZRCS-QHCPKHFHSA-N 1 2 468.985 3.506 50 0 JHAALO Cn1c2nc(C[NH+](Cc3ccccc3)Cc3ccccc3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000061925456 569609484 /nfs/dbraw/zinc/60/94/84/569609484.db2.gz LZPKCCYNPZEFOT-UHFFFAOYSA-N 1 2 497.574 3.824 50 0 JHAALO CC(C)N(C)c1nc(N2CCN(c3ccccc3)CC2)[nH+]c2c1CN(C(=O)C1CCCC1)CC2 ZINC000034676764 569641613 /nfs/dbraw/zinc/64/16/13/569641613.db2.gz DNCKIHZDSFQMCF-UHFFFAOYSA-N 1 2 462.642 3.723 50 0 JHAALO CN(c1nc(N2CCOCC2)c2c([nH+]1)CCN(C(=O)Nc1ccccc1)C2)C1CCCCC1 ZINC000034679160 569642797 /nfs/dbraw/zinc/64/27/97/569642797.db2.gz OTUCLZFFDHDWAU-UHFFFAOYSA-N 1 2 450.587 3.672 50 0 JHAALO CC[C@@H](C)N(C[C@@H]1C[N@H+](Cc2ccc(OC)cc2OC)CCO1)C(=O)c1ccc2c(c1)OCO2 ZINC000034687141 569645472 /nfs/dbraw/zinc/64/54/72/569645472.db2.gz GHTPSOULXXMODC-GCJKJVERSA-N 1 2 470.566 3.574 50 0 JHAALO CC[C@@H](C)N(C[C@@H]1C[N@@H+](Cc2ccc(OC)cc2OC)CCO1)C(=O)c1ccc2c(c1)OCO2 ZINC000034687141 569645474 /nfs/dbraw/zinc/64/54/74/569645474.db2.gz GHTPSOULXXMODC-GCJKJVERSA-N 1 2 470.566 3.574 50 0 JHAALO Cc1nn(-c2ccc(-c3ccc(C)c(C)c3)nn2)c(C)c1S(=O)(=O)N1CC[NH+](CC(C)C)CC1 ZINC000065138145 569668758 /nfs/dbraw/zinc/66/87/58/569668758.db2.gz GTHKCOPXNYRDMK-UHFFFAOYSA-N 1 2 482.654 3.525 50 0 JHAALO COc1ccc(C)cc1NC(=O)CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000067291608 569685924 /nfs/dbraw/zinc/68/59/24/569685924.db2.gz OLPAPGWGVAWIKJ-UHFFFAOYSA-N 1 2 468.554 3.927 50 0 JHAALO COc1ccc(C)cc1NC(=O)CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000067291608 569685925 /nfs/dbraw/zinc/68/59/25/569685925.db2.gz OLPAPGWGVAWIKJ-UHFFFAOYSA-N 1 2 468.554 3.927 50 0 JHAALO CCCCOc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)[nH]n2)cc1 ZINC000072331236 569702859 /nfs/dbraw/zinc/70/28/59/569702859.db2.gz FNUWCFIXZBYHPJ-UHFFFAOYSA-N 1 2 462.550 3.942 50 0 JHAALO COc1ccc(Cl)cc1NC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(C)[nH+]2)CC1 ZINC000035597327 569705293 /nfs/dbraw/zinc/70/52/93/569705293.db2.gz AVVGLGQTXFDXQS-UHFFFAOYSA-N 1 2 455.950 3.604 50 0 JHAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(CC)C(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000035641013 569705739 /nfs/dbraw/zinc/70/57/39/569705739.db2.gz BRGMINRSGOVGRE-OAQYLSRUSA-N 1 2 477.989 3.519 50 0 JHAALO COCc1cc(C)nc2sc(C3=[NH+]O[C@@H](Cc4cc(OC)c5c(c4OC)OCO5)C3)c(N)c21 ZINC000078546934 569706221 /nfs/dbraw/zinc/70/62/21/569706221.db2.gz XLEPUAOZYHBXLH-AWEZNQCLSA-N 1 2 471.535 3.815 50 0 JHAALO O=C1[C@@H]2CCCC[C@@H]2C(=O)N1CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000095351450 569722521 /nfs/dbraw/zinc/72/25/21/569722521.db2.gz OVFNOBYIPVHFAB-ZRZAMGCNSA-N 1 2 453.533 3.805 50 0 JHAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)COC)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000095538640 569726285 /nfs/dbraw/zinc/72/62/85/569726285.db2.gz GAOIEYAUGVVQTI-UHFFFAOYSA-N 1 2 462.516 3.821 50 0 JHAALO O=C(NCCCNc1nc(Nc2cccc(C[NH+]3CCOCC3)c2)ncc1C1CC1)C1CCC1 ZINC000095641943 569728365 /nfs/dbraw/zinc/72/83/65/569728365.db2.gz UKBGBACORPRCGG-UHFFFAOYSA-N 1 2 464.614 3.648 50 0 in-vitro JHAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccccc1Cl ZINC000035949410 569736165 /nfs/dbraw/zinc/73/61/65/569736165.db2.gz JMSYSUJMAQXTCC-SANMLTNESA-N 1 2 497.039 3.815 50 0 JHAALO Cc1sc(=O)n(CC(=O)N2CC[NH+](C/C=C\c3ccccc3)CC2)c1-c1ccc(F)cc1 ZINC000098007731 569749440 /nfs/dbraw/zinc/74/94/40/569749440.db2.gz TXIUTDPMNRTARA-YVMONPNESA-N 1 2 451.567 3.882 50 0 JHAALO O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000098087172 569750577 /nfs/dbraw/zinc/75/05/77/569750577.db2.gz PEEGCKYOYLKCME-KHMHUBCMSA-N 1 2 488.053 3.697 50 0 JHAALO CCCN1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2 ZINC000036027332 569750904 /nfs/dbraw/zinc/75/09/04/569750904.db2.gz ZSQVZVDFQHKMHE-NRFANRHFSA-N 1 2 496.460 3.927 50 0 JHAALO CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(CSc3nc(N(C)C)c(C)c(C)[nH+]3)c2)C1 ZINC000036029229 569751100 /nfs/dbraw/zinc/75/11/00/569751100.db2.gz SDYSXHWJLWXQBW-FQEVSTJZSA-N 1 2 456.612 3.867 50 0 JHAALO CC[C@H](C)[C@@H]1[NH2+]C2(CCN(C(=O)Nc3cccc(F)c3)CC2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000036028941 569751196 /nfs/dbraw/zinc/75/11/96/569751196.db2.gz GJGVOQYGHVKLMX-SBUREZEXSA-N 1 2 482.556 3.925 50 0 JHAALO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(C(=O)Nc3cccc(F)c3)CC2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000036028939 569751200 /nfs/dbraw/zinc/75/12/00/569751200.db2.gz GJGVOQYGHVKLMX-HXOBKFHXSA-N 1 2 482.556 3.925 50 0 JHAALO COc1ccc(CCN2C(=O)[C@@H](CC(C)C)[NH2+]C23CCN(C(=O)c2cccc(F)c2)CC3)cc1OC ZINC000036029710 569751263 /nfs/dbraw/zinc/75/12/63/569751263.db2.gz APWGWAGTQONZDX-HSZRJFAPSA-N 1 2 497.611 3.864 50 0 JHAALO CCCN(C)c1cc(C(C)C)nc(SCc2cccc(C(=O)NCC[NH+]3CCOCC3)c2)n1 ZINC000036029290 569751344 /nfs/dbraw/zinc/75/13/44/569751344.db2.gz FPVQUJSWYRANTN-UHFFFAOYSA-N 1 2 471.671 3.801 50 0 JHAALO COc1cccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2CNS(=O)(=O)c2ccccc2)c1 ZINC000036040833 569753476 /nfs/dbraw/zinc/75/34/76/569753476.db2.gz BNMJZUOGPHOXSD-XMMPIXPASA-N 1 2 482.602 3.790 50 0 JHAALO COc1cccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2CNS(=O)(=O)c2ccccc2)c1 ZINC000036040833 569753478 /nfs/dbraw/zinc/75/34/78/569753478.db2.gz BNMJZUOGPHOXSD-XMMPIXPASA-N 1 2 482.602 3.790 50 0 JHAALO COc1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc(OC)c3)CC2)cc1 ZINC000036311544 569759447 /nfs/dbraw/zinc/75/94/47/569759447.db2.gz ICRRCQFTXVJBKK-DEOSSOPVSA-N 1 2 451.567 3.659 50 0 JHAALO O=C(CCc1ccccc1)N1CC[NH+]([C@H](C(=O)Nc2ccc3c(c2)OCO3)C2CCCC2)CC1 ZINC000036311908 569759706 /nfs/dbraw/zinc/75/97/06/569759706.db2.gz RWLWHKOCSRJBKZ-SANMLTNESA-N 1 2 463.578 3.690 50 0 JHAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccccc3F)C[C@H]2c2ccc(OC)cc2)CC1 ZINC000036341210 569764397 /nfs/dbraw/zinc/76/43/97/569764397.db2.gz MJSJNASCCQYZES-DEOSSOPVSA-N 1 2 467.541 3.787 50 0 JHAALO Cc1cc(N2C[C@@H](C(=O)NCc3ccc(F)c(Cn4cc[nH+]c4)c3)CC2=O)ccc1Br ZINC000036397355 569775083 /nfs/dbraw/zinc/77/50/83/569775083.db2.gz HHSXXUTZPBKRMX-SFHVURJKSA-N 1 2 485.357 3.811 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)N1CC(=O)Nc3ccccc31)CC2 ZINC000036447686 569776132 /nfs/dbraw/zinc/77/61/32/569776132.db2.gz WCTUTILUTKUSMZ-HHHXNRCGSA-N 1 2 457.530 3.637 50 0 JHAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)N1CC(=O)Nc3ccccc31)CC2 ZINC000036447686 569776133 /nfs/dbraw/zinc/77/61/33/569776133.db2.gz WCTUTILUTKUSMZ-HHHXNRCGSA-N 1 2 457.530 3.637 50 0 JHAALO Cc1cccc(-n2nc3nc(NCC[NH+]4CCOCC4)nc(-c4cccc(Cl)c4)c3c2N)c1 ZINC000037358995 569783808 /nfs/dbraw/zinc/78/38/08/569783808.db2.gz NVDTYFKHHASHHE-UHFFFAOYSA-N 1 2 463.973 3.771 50 0 JHAALO Nc1c2c(nn1-c1cccc(F)c1)nc(NCC[NH+]1CCOCC1)nc2-c1cccc(Cl)c1 ZINC000037359489 569783909 /nfs/dbraw/zinc/78/39/09/569783909.db2.gz BZXCWACFQPGVSV-UHFFFAOYSA-N 1 2 467.936 3.601 50 0 JHAALO COc1ccc(-n2nc3nc(NCC[NH+]4CCOCC4)nc(-c4ccc(F)c(Cl)c4)c3c2N)cc1 ZINC000037361641 569784176 /nfs/dbraw/zinc/78/41/76/569784176.db2.gz FSZKKZUPZBHDNN-UHFFFAOYSA-N 1 2 497.962 3.610 50 0 JHAALO C[C@@H]1CCC[C@@H](C)C12NC(=O)N(C[N@@H+]1CCC[C@H](c3nnc4ccc(C(F)(F)F)cn43)C1)C2=O ZINC000040088510 569815980 /nfs/dbraw/zinc/81/59/80/569815980.db2.gz ZPZUYZLSEUBPNI-OAGGEKHMSA-N 1 2 478.519 3.632 50 0 JHAALO C[C@@H]1CCC[C@@H](C)C12NC(=O)N(C[N@H+]1CCC[C@H](c3nnc4ccc(C(F)(F)F)cn43)C1)C2=O ZINC000040088510 569815981 /nfs/dbraw/zinc/81/59/81/569815981.db2.gz ZPZUYZLSEUBPNI-OAGGEKHMSA-N 1 2 478.519 3.632 50 0 JHAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(-c4cn5c([nH+]4)CCCC5)c3)cc2)C[C@@H](C)O1 ZINC000040156285 569821158 /nfs/dbraw/zinc/82/11/58/569821158.db2.gz JCXKNIRYMXDZBU-RTBURBONSA-N 1 2 494.617 3.937 50 0 JHAALO Cc1cccc(S(=O)(=O)N2CCc3[nH+]c(N4CCCCC4)nc(N4CCCCC4)c3C2)c1 ZINC000040425925 569827987 /nfs/dbraw/zinc/82/79/87/569827987.db2.gz KNJMGZFWZWZGOB-UHFFFAOYSA-N 1 2 455.628 3.513 50 0 JHAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc4cccnc43)CC2)N(C[C@@H](C)CC)C1=O ZINC000104949579 569847762 /nfs/dbraw/zinc/84/77/62/569847762.db2.gz NDAKXGZXVSXMFN-NNMXDRDESA-N 1 2 472.655 3.608 50 0 JHAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N(C[C@@H](C)CC)C1=O ZINC000104949720 569847800 /nfs/dbraw/zinc/84/78/00/569847800.db2.gz UNXMLIPKWHVGRA-SQGPQFPESA-N 1 2 456.052 3.713 50 0 JHAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2cc(F)cc(F)c2)cn3C2CC2)CC1 ZINC000051364385 569852294 /nfs/dbraw/zinc/85/22/94/569852294.db2.gz HBEARULKFRQKRV-UHFFFAOYSA-N 1 2 484.522 3.826 50 0 JHAALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)NC(C)(C)C ZINC000105060011 569852669 /nfs/dbraw/zinc/85/26/69/569852669.db2.gz PLMUKBYJEFXBPD-UZUQRXQVSA-N 1 2 472.630 3.876 50 0 JHAALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)NC(C)(C)C ZINC000105060011 569852670 /nfs/dbraw/zinc/85/26/70/569852670.db2.gz PLMUKBYJEFXBPD-UZUQRXQVSA-N 1 2 472.630 3.876 50 0 JHAALO O=C(NCc1cccnc1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000169678944 569869446 /nfs/dbraw/zinc/86/94/46/569869446.db2.gz NXBIYFZBSDVSDX-IRLDBZIGSA-N 1 2 467.495 3.679 50 0 JHAALO O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc2[nH]c(CCc3ccccc3)[nH+]c2c1 ZINC000206231256 569874627 /nfs/dbraw/zinc/87/46/27/569874627.db2.gz UCRQBDNKXIRZBO-JOCHJYFZSA-N 1 2 467.529 3.818 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CCN(c3ccc(C)cc3)[C@@H](C)C2)NC(=O)N[C@@H]1c1ccccc1OCC ZINC000226271485 570037415 /nfs/dbraw/zinc/03/74/15/570037415.db2.gz RFGUNPMDPIDTOY-RXFWQSSRSA-N 1 2 492.620 3.776 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CCN(c3ccc(C)cc3)[C@@H](C)C2)NC(=O)N[C@@H]1c1ccccc1OCC ZINC000226271485 570037416 /nfs/dbraw/zinc/03/74/16/570037416.db2.gz RFGUNPMDPIDTOY-RXFWQSSRSA-N 1 2 492.620 3.776 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1cccc2Cl ZINC000230071842 570044351 /nfs/dbraw/zinc/04/43/51/570044351.db2.gz BEQOXGCSKKKBTA-WDEBQMKVSA-N 1 2 486.355 3.742 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2c1cccc2Cl ZINC000230071842 570044353 /nfs/dbraw/zinc/04/43/53/570044353.db2.gz BEQOXGCSKKKBTA-WDEBQMKVSA-N 1 2 486.355 3.742 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000230201262 570046250 /nfs/dbraw/zinc/04/62/50/570046250.db2.gz RGZIZTOBDNFVLF-XXPWESIGSA-N 1 2 486.355 3.742 50 0 JHAALO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000230201262 570046251 /nfs/dbraw/zinc/04/62/51/570046251.db2.gz RGZIZTOBDNFVLF-XXPWESIGSA-N 1 2 486.355 3.742 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CCN(c3ccc(C)cc3)[C@@H](C)C2)NC(=O)N[C@H]1c1ccccc1OCC ZINC000245247191 570059199 /nfs/dbraw/zinc/05/91/99/570059199.db2.gz RFGUNPMDPIDTOY-FNZWTVRRSA-N 1 2 492.620 3.776 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CCN(c3ccc(C)cc3)[C@@H](C)C2)NC(=O)N[C@H]1c1ccccc1OCC ZINC000245247191 570059200 /nfs/dbraw/zinc/05/92/00/570059200.db2.gz RFGUNPMDPIDTOY-FNZWTVRRSA-N 1 2 492.620 3.776 50 0 JHAALO CCOC(=O)C1=C(C[N@@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000245380972 570067724 /nfs/dbraw/zinc/06/77/24/570067724.db2.gz XYSCFKMPFKUIBS-UUOWRZLLSA-N 1 2 466.557 3.516 50 0 JHAALO CCOC(=O)C1=C(C[N@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000245380972 570067726 /nfs/dbraw/zinc/06/77/26/570067726.db2.gz XYSCFKMPFKUIBS-UUOWRZLLSA-N 1 2 466.557 3.516 50 0 JHAALO CCOC(=O)C1C(C[N@@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)=NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000245380972 570067727 /nfs/dbraw/zinc/06/77/27/570067727.db2.gz XYSCFKMPFKUIBS-UUOWRZLLSA-N 1 2 466.557 3.516 50 0 JHAALO CCOC(=O)C1C(C[N@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)=NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000245380972 570067729 /nfs/dbraw/zinc/06/77/29/570067729.db2.gz XYSCFKMPFKUIBS-UUOWRZLLSA-N 1 2 466.557 3.516 50 0 JHAALO COCCn1ccc2c1cccc2OCC(=O)N1CCN(c2cc(C)c3ccccc3[nH+]2)CC1 ZINC000263588688 570172519 /nfs/dbraw/zinc/17/25/19/570172519.db2.gz XEWDBBOWGXUJRJ-UHFFFAOYSA-N 1 2 458.562 3.872 50 0 JHAALO C[C@@H](CNC(=O)Cc1ccc(F)cc1)Oc1ccc(CN2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000299792757 570177205 /nfs/dbraw/zinc/17/72/05/570177205.db2.gz FUASKLDGEFWTFF-QFIPXVFZSA-N 1 2 476.596 3.665 50 0 JHAALO