smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NC3CCN(C4CC[NH+](C)CC4)CC3)c2)CC1 ZINC000497424906 1068212055 /nfs/dbraw/zinc/21/20/55/1068212055.db2.gz AMAWUZZJTWWDGX-UHFFFAOYSA-N 1 3 491.658 0.828 20 0 JCADHO COc1ccc(CC(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000497431444 1068213175 /nfs/dbraw/zinc/21/31/75/1068213175.db2.gz BYWJSIPSBBQXQN-UHFFFAOYSA-N 1 3 494.658 0.933 20 0 JCADHO C[NH+]1CCC(N2CCC(NC(=O)c3ccc(S(=O)(=O)N4CCNC(=O)C4)cc3)CC2)CC1 ZINC000497437830 1068211667 /nfs/dbraw/zinc/21/16/67/1068211667.db2.gz IEFAPQYSOIYEHK-UHFFFAOYSA-N 1 3 463.604 0.096 20 0 JCADHO C[NH+]1CCC(N2CCC(NC(=O)c3cc(S(N)(=O)=O)ccc3N3CCOCC3)CC2)CC1 ZINC000497439860 1068219693 /nfs/dbraw/zinc/21/96/93/1068219693.db2.gz MLEWBYGAPPQQFH-UHFFFAOYSA-N 1 3 465.620 0.459 20 0 JCADHO CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)cc1 ZINC000497442921 1068213899 /nfs/dbraw/zinc/21/38/99/1068213899.db2.gz REFHPIHINQVJQF-UHFFFAOYSA-N 1 3 465.620 0.940 20 0 JCADHO CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)cc1 ZINC000497444155 1068213949 /nfs/dbraw/zinc/21/39/49/1068213949.db2.gz PJCJDIXUPAIYTE-INIZCTEOSA-N 1 3 465.620 0.987 20 0 JCADHO CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NC3CCN(C4CC[NH+](C)CC4)CC3)cc2)CC1 ZINC000497446549 1068214377 /nfs/dbraw/zinc/21/43/77/1068214377.db2.gz YPNDADKWQYPBAR-UHFFFAOYSA-N 1 3 491.658 0.828 20 0 JCADHO Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCN(C4CC[NH+](C)CC4)CC3)CC2)cc1 ZINC000497446886 1068215751 /nfs/dbraw/zinc/21/57/51/1068215751.db2.gz SXMZENIIBHUFHV-UHFFFAOYSA-N 1 3 477.675 0.976 20 0 JCADHO C[NH+]1CCC(N2CCC(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)CC1 ZINC000497454008 1068217915 /nfs/dbraw/zinc/21/79/15/1068217915.db2.gz SWTIMMYLLRLPSA-UHFFFAOYSA-N 1 3 450.605 0.996 20 0 JCADHO C[NH+]1CCC(N2CCC(NC(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1 ZINC000497749566 1068297396 /nfs/dbraw/zinc/29/73/96/1068297396.db2.gz DTQNVRHRABIBCK-UHFFFAOYSA-N 1 3 466.604 0.801 20 0 JCADHO CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)c1 ZINC000497755437 1068298598 /nfs/dbraw/zinc/29/85/98/1068298598.db2.gz MBNIWJDGDRUDNS-UHFFFAOYSA-N 1 3 465.620 0.342 20 0 JCADHO CN(C)CCN(C[C@@H]1CCCO1)C(=O)C(=O)Nc1cccc(C[NH+]2CCC(C(N)=O)CC2)c1 ZINC000499180196 1068812635 /nfs/dbraw/zinc/81/26/35/1068812635.db2.gz HVJKKYVBEQJSFG-NRFANRHFSA-N 1 3 459.591 0.892 20 0 JCADHO CN(C)CCN(C[C@H]1CCCO1)C(=O)C(=O)Nc1cccc(C[NH+]2CCC(C(N)=O)CC2)c1 ZINC000499180200 1068812327 /nfs/dbraw/zinc/81/23/27/1068812327.db2.gz HVJKKYVBEQJSFG-OAQYLSRUSA-N 1 3 459.591 0.892 20 0 JCADHO C[N@H+]1CCCC[C@@H]1CN1CCN(C(=O)C(=O)Nc2cccc(CN3CCC(C(N)=O)CC3)c2)CC1 ZINC000499567242 1069496328 /nfs/dbraw/zinc/49/63/28/1069496328.db2.gz XOOLACMGIIZEGC-HSZRJFAPSA-N 1 3 484.645 0.951 20 0 JCADHO C[N@@H+]1CCCC[C@@H]1CN1CCN(C(=O)C(=O)Nc2cccc(CN3CCC(C(N)=O)CC3)c2)CC1 ZINC000499567242 1069496325 /nfs/dbraw/zinc/49/63/25/1069496325.db2.gz XOOLACMGIIZEGC-HSZRJFAPSA-N 1 3 484.645 0.951 20 0 JCADHO C[N@H+]1CCCC[C@H]1CN1CCN(C(=O)C(=O)Nc2cccc(CN3CCC(C(N)=O)CC3)c2)CC1 ZINC000499567243 1069496436 /nfs/dbraw/zinc/49/64/36/1069496436.db2.gz XOOLACMGIIZEGC-QHCPKHFHSA-N 1 3 484.645 0.951 20 0 JCADHO C[N@@H+]1CCCC[C@H]1CN1CCN(C(=O)C(=O)Nc2cccc(CN3CCC(C(N)=O)CC3)c2)CC1 ZINC000499567243 1069496428 /nfs/dbraw/zinc/49/64/28/1069496428.db2.gz XOOLACMGIIZEGC-QHCPKHFHSA-N 1 3 484.645 0.951 20 0 JCADHO C[NH+]1CCC(N2CCC(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)CC1 ZINC000501257486 1068290698 /nfs/dbraw/zinc/29/06/98/1068290698.db2.gz QMINQLOZMPLUSY-UHFFFAOYSA-N 1 3 450.605 0.996 20 0 JCADHO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)c1 ZINC000501258321 1068291447 /nfs/dbraw/zinc/29/14/47/1068291447.db2.gz ZKMJNXYJKPPQAH-UHFFFAOYSA-N 1 3 467.636 0.554 20 0 JCADHO C[NH+]1CCC(N2CCC(NC(=O)c3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)CC2)CC1 ZINC000501271474 1068294568 /nfs/dbraw/zinc/29/45/68/1068294568.db2.gz WOVAFHZVINHVBG-UHFFFAOYSA-N 1 3 463.604 0.096 20 0 JCADHO C[NH+]1CCC(N2CCC(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)CC1 ZINC000501272030 1068293922 /nfs/dbraw/zinc/29/39/22/1068293922.db2.gz QKXQWAGWEKAXAG-UHFFFAOYSA-N 1 3 470.661 0.986 20 0 JCADHO CN1CCCN(C(=O)c2ccccc2NC(=O)C(=O)NC2CCN(CC[NH+](C)C)CC2)CC1 ZINC000501464681 1068306828 /nfs/dbraw/zinc/30/68/28/1068306828.db2.gz ZXNIQRFVLXCZRU-UHFFFAOYSA-N 1 3 458.607 0.545 20 0 JCADHO NC(=O)C1CC[NH+](Cc2cccc(NC(=O)C(=O)N3CCN(C(=O)CN4CCCC4)CC3)c2)CC1 ZINC000503596782 1068445891 /nfs/dbraw/zinc/44/58/91/1068445891.db2.gz UDWSVWMKRHWTMT-UHFFFAOYSA-N 1 3 484.601 0.089 20 0 JCADHO CC[NH+]1CCN(c2ccc(NC(=O)C(=O)N3CCN(C(=O)CN4CCCC4)CC3)c(C)c2)CC1 ZINC000503601570 1068449133 /nfs/dbraw/zinc/44/91/33/1068449133.db2.gz NWRXYBRQFHQRMZ-UHFFFAOYSA-N 1 3 470.618 0.842 20 0 JCADHO O=C(CN1CCCC1)N1CCN(C(=O)C(=O)Nc2ccc(CC[NH+]3CCSCC3)cc2)CC1 ZINC000503611139 1068448384 /nfs/dbraw/zinc/44/83/84/1068448384.db2.gz QJPWPPBVQRGVKL-UHFFFAOYSA-N 1 3 473.643 0.983 20 0 JCADHO CC[NH+](CC)CCNC(=O)c1cccc(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)c1 ZINC000503614251 1068449064 /nfs/dbraw/zinc/44/90/64/1068449064.db2.gz WHJOLYXNJOFMAL-UHFFFAOYSA-N 1 3 486.617 0.463 20 0 JCADHO O=C(CN1CCCC1)N1CCN(C(=O)C(=O)Nc2cccc(N3CC[NH+](CC4CC4)CC3)c2)CC1 ZINC000503627526 1068452298 /nfs/dbraw/zinc/45/22/98/1068452298.db2.gz KHTJAHRHXOZCNE-UHFFFAOYSA-N 1 3 482.629 0.924 20 0 JCADHO CN1CCN(Cc2cccc(NC(=O)C(=O)N3CCN(C(=O)C[NH+]4CCCC4)CC3)c2)CC1 ZINC000503630194 1068453139 /nfs/dbraw/zinc/45/31/39/1068453139.db2.gz RXMSZZQMAFTORP-UHFFFAOYSA-N 1 3 456.591 0.139 20 0 JCADHO COCCCNC(=O)[C@H](C)N1CCN(C(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)CC1 ZINC000508562618 1069875028 /nfs/dbraw/zinc/87/50/28/1069875028.db2.gz WIAKOYWHVIDBLM-IBGZPJMESA-N 1 3 452.644 0.413 20 0 JCADHO COCCCNC(=O)[C@@H](C)N1CCN(C(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)CC1 ZINC000508562625 1069875401 /nfs/dbraw/zinc/87/54/01/1069875401.db2.gz WIAKOYWHVIDBLM-LJQANCHMSA-N 1 3 452.644 0.413 20 0 JCADHO CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)C(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)C1 ZINC000508580367 1069877979 /nfs/dbraw/zinc/87/79/79/1069877979.db2.gz FUHJOEIYTKSFAU-GOSISDBHSA-N 1 3 451.612 0.988 20 0 JCADHO CCOC(=O)[C@H]1CCCN(C(=O)CN(C)C(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)C1 ZINC000508580371 1069878092 /nfs/dbraw/zinc/87/80/92/1069878092.db2.gz FUHJOEIYTKSFAU-SFHVURJKSA-N 1 3 451.612 0.988 20 0 JCADHO CCOC(=O)C1CCN(C(=O)CN(C)C(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)CC1 ZINC000508583133 1069877852 /nfs/dbraw/zinc/87/78/52/1069877852.db2.gz PKFHTLVKYFUULA-UHFFFAOYSA-N 1 3 451.612 0.988 20 0 JCADHO CCN(CC)CC(=O)N1CCN(C(=O)C(=O)Nc2cccc(C[NH+]3CCC(C(N)=O)CC3)c2)CC1 ZINC000510181173 1067705784 /nfs/dbraw/zinc/70/57/84/1067705784.db2.gz ARMYEBCZRWZOSS-UHFFFAOYSA-N 1 3 486.617 0.335 20 0 JCADHO CCN(CC)CC(=O)N1CCN(C(=O)C(=O)Nc2ccc3oc(=O)n(CC[NH+](C)C)c3c2)CC1 ZINC000510252664 1067717619 /nfs/dbraw/zinc/71/76/19/1067717619.db2.gz FUAJPJAGIFWAAU-UHFFFAOYSA-N 1 3 474.562 0.107 20 0 JCADHO CNS(=O)(=O)c1cccc(NC(=O)CNC(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)c1 ZINC000511346168 1067887552 /nfs/dbraw/zinc/88/75/52/1067887552.db2.gz PPRNDMFMMYQFRY-UHFFFAOYSA-N 1 3 466.608 0.391 20 0 JCADHO C[NH+]1CCC(N2CCC(NC(=O)NCCS(=O)(=O)N3CCN(c4ccccn4)CC3)CC2)CC1 ZINC000514137838 1068520210 /nfs/dbraw/zinc/52/02/10/1068520210.db2.gz ICPLSXDEUACMQO-UHFFFAOYSA-N 1 3 493.678 0.391 20 0 JCADHO Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)CC1 ZINC000514328346 1068568557 /nfs/dbraw/zinc/56/85/57/1068568557.db2.gz RAVZUJBRZRVBHB-UHFFFAOYSA-N 1 3 468.624 0.866 20 0 JCADHO CCN1CCN([C@H](C)CNC(=O)C(=O)Nc2cccc(C[NH+]3CCC(C(N)=O)CC3)c2)CC1 ZINC000514334231 1068543174 /nfs/dbraw/zinc/54/31/74/1068543174.db2.gz XVPWINNVLDPYHJ-GOSISDBHSA-N 1 3 458.607 0.465 20 0 JCADHO CCN1CCN([C@@H](C)CNC(=O)C(=O)Nc2cccc(C[NH+]3CCC(C(N)=O)CC3)c2)CC1 ZINC000514334232 1068543156 /nfs/dbraw/zinc/54/31/56/1068543156.db2.gz XVPWINNVLDPYHJ-SFHVURJKSA-N 1 3 458.607 0.465 20 0 JCADHO NC(=O)C1CCN(Cc2cccc(NC(=O)C(=O)N3CCN(CC[NH+]4CCCC4)CC3)c2)CC1 ZINC000514334639 1068548293 /nfs/dbraw/zinc/54/82/93/1068548293.db2.gz YJJRMXWCXHRDRS-UHFFFAOYSA-N 1 3 470.618 0.562 20 0 JCADHO CN(C)CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(CC(=O)N3CCN(C)CC3)cc2)CC1 ZINC000514351626 1068591163 /nfs/dbraw/zinc/59/11/63/1068591163.db2.gz BUBXQBSLGJVJMV-UHFFFAOYSA-N 1 3 458.607 0.084 20 0 JCADHO CC[NH+]1CCN(CCCCNC(=O)C(=O)Nc2ccc(CC(=O)N3CCN(C)CC3)cc2)CC1 ZINC000514369184 1068615960 /nfs/dbraw/zinc/61/59/60/1068615960.db2.gz IZXSXLGBIXSEBG-UHFFFAOYSA-N 1 3 472.634 0.476 20 0 JCADHO O=C(CSCC(=O)N1CCC(C[NH+]2CCOCC2)CC1)N1CCC(CN2CCOCC2)CC1 ZINC000514372344 1068636169 /nfs/dbraw/zinc/63/61/69/1068636169.db2.gz YJWKCEWWBGZXRT-UHFFFAOYSA-N 1 3 482.691 0.861 20 0 JCADHO CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)C(=O)Nc1ccc2oc(=O)n(CC[NH+](C)C)c2c1 ZINC000514455200 1068671870 /nfs/dbraw/zinc/67/18/70/1068671870.db2.gz QLUVPVHSRIUIMO-KRWDZBQOSA-N 1 3 474.562 0.154 20 0 JCADHO CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)C(=O)Nc1ccc2oc(=O)n(CC[NH+](C)C)c2c1 ZINC000514455201 1068672001 /nfs/dbraw/zinc/67/20/01/1068672001.db2.gz QLUVPVHSRIUIMO-QGZVFWFLSA-N 1 3 474.562 0.154 20 0 JCADHO CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)N1CCC(C(=O)NCCC[NH+]2CCCC2)CC1 ZINC000514456375 1068673483 /nfs/dbraw/zinc/67/34/83/1068673483.db2.gz ONLGEAPBYBFKDM-NRFANRHFSA-N 1 3 464.655 0.953 20 0 JCADHO CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)N1CCC(C(=O)NCCC[NH+]2CCCC2)CC1 ZINC000514456377 1068673382 /nfs/dbraw/zinc/67/33/82/1068673382.db2.gz ONLGEAPBYBFKDM-OAQYLSRUSA-N 1 3 464.655 0.953 20 0 JCADHO C[NH+]1CCN(Cc2cccc(NC(=O)C(=O)NCCCN3CCN(c4ncccn4)CC3)c2)CC1 ZINC000516743628 1069018337 /nfs/dbraw/zinc/01/83/37/1069018337.db2.gz CMZLWPLEKWBKID-UHFFFAOYSA-N 1 3 480.617 0.491 20 0 JCADHO CN1CCN(c2ncccc2CNC(=O)C(=O)Nc2cccc(CN3CC[NH+](C)CC3)c2)CC1 ZINC000519298745 1069332389 /nfs/dbraw/zinc/33/23/89/1069332389.db2.gz DFRVVASMSUCLIO-UHFFFAOYSA-N 1 3 465.602 0.836 20 0 JCADHO CCN1CCN(C(=O)CC2CCN(CC(=O)NC[C@@H]3C[N@@H+](CC(C)C)CCO3)CC2)CC1 ZINC000520189498 1069444202 /nfs/dbraw/zinc/44/42/02/1069444202.db2.gz VRMQUTCVNBQDQM-JOCHJYFZSA-N 1 3 451.656 0.726 20 0 JCADHO CCN1CCN(C(=O)CC2CCN(CC(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)CC2)CC1 ZINC000520189498 1069444199 /nfs/dbraw/zinc/44/41/99/1069444199.db2.gz VRMQUTCVNBQDQM-JOCHJYFZSA-N 1 3 451.656 0.726 20 0 JCADHO CCN1CCN(C(=O)CC2CCN(CC(=O)NC[C@H]3C[N@@H+](CC(C)C)CCO3)CC2)CC1 ZINC000520189499 1069664060 /nfs/dbraw/zinc/66/40/60/1069664060.db2.gz VRMQUTCVNBQDQM-QFIPXVFZSA-N 1 3 451.656 0.726 20 0 JCADHO CCN1CCN(C(=O)CC2CCN(CC(=O)NC[C@H]3C[N@H+](CC(C)C)CCO3)CC2)CC1 ZINC000520189499 1069664054 /nfs/dbraw/zinc/66/40/54/1069664054.db2.gz VRMQUTCVNBQDQM-QFIPXVFZSA-N 1 3 451.656 0.726 20 0 JCADHO COCCNS(=O)(=O)c1ccc(CNC(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)cc1 ZINC000522107977 1069616475 /nfs/dbraw/zinc/61/64/75/1069616475.db2.gz XFLRWAFAENSZKP-UHFFFAOYSA-N 1 3 467.636 0.969 20 0 JCADHO C[NH+]1CCC(N2CCC(NC(=O)N3CCN(S(=O)(=O)c4cccnc4)CC3)CC2)CC1 ZINC000522115045 1069618961 /nfs/dbraw/zinc/61/89/61/1069618961.db2.gz VMYXRLKGWIWXPS-UHFFFAOYSA-N 1 3 450.609 0.656 20 0 JCADHO C[NH+]1CCC(N2CCC(NC(=O)N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)CC2)CC1 ZINC000523308899 1069764286 /nfs/dbraw/zinc/76/42/86/1069764286.db2.gz BNCYYHPTNRAVQH-UHFFFAOYSA-N 1 3 464.636 0.724 20 0 JCADHO C[NH+]1CCC(N2CCC(NC(=O)NCc3ccc(C(=O)N4CCNC(=O)C4)cc3)CC2)CC1 ZINC000523308953 1069764501 /nfs/dbraw/zinc/76/45/01/1069764501.db2.gz MMQUJZIVGVNUND-UHFFFAOYSA-N 1 3 456.591 0.616 20 0 JCADHO C[NH+]1CCC(N2CCC(NC(=O)NCCC(=O)N3CCN(c4ccccn4)CC3)CC2)CC1 ZINC000523658970 1069786876 /nfs/dbraw/zinc/78/68/76/1069786876.db2.gz UQKVSCVJFYYXBU-UHFFFAOYSA-N 1 3 457.623 0.978 20 0 JCADHO O=C(COCC(=O)N1CCC(CC[NH+]2CCOCC2)CC1)N1CCC(CCN2CCOCC2)CC1 ZINC000552802356 1070100353 /nfs/dbraw/zinc/10/03/53/1070100353.db2.gz MXMRMTGKKLPOIY-UHFFFAOYSA-N 1 3 494.677 0.925 20 0 JCADHO 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/nfs/dbraw/zinc/45/04/20/1070450420.db2.gz RAHZJOMQSKNAQR-DWGVPJFMSA-N 1 3 462.657 0.540 20 0 JCADHO CSCC[C@H](NC(C)=O)C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001144865047 1070450358 /nfs/dbraw/zinc/45/03/58/1070450358.db2.gz RAHZJOMQSKNAQR-IHEFFSNCSA-N 1 3 462.657 0.540 20 0 JCADHO CSCC[C@H](NC(C)=O)C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001144865048 1070450324 /nfs/dbraw/zinc/45/03/24/1070450324.db2.gz RAHZJOMQSKNAQR-XUBKROCYSA-N 1 3 462.657 0.540 20 0 JCADHO C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001145105982 1070471108 /nfs/dbraw/zinc/47/11/08/1070471108.db2.gz LUZHRXQZYWMWAP-AHHKPJGXSA-N 1 3 490.642 0.556 20 0 JCADHO C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001145105983 1070471030 /nfs/dbraw/zinc/47/10/30/1070471030.db2.gz LUZHRXQZYWMWAP-KWTOKFJESA-N 1 3 490.642 0.556 20 0 JCADHO C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001145105984 1070470904 /nfs/dbraw/zinc/47/09/04/1070470904.db2.gz LUZHRXQZYWMWAP-LCSOQEQTSA-N 1 3 490.642 0.556 20 0 JCADHO C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001145105985 1070470998 /nfs/dbraw/zinc/47/09/98/1070470998.db2.gz LUZHRXQZYWMWAP-MHQOWPOLSA-N 1 3 490.642 0.556 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@](C)(CO)NC(=O)OC(C)(C)C)[C@H](O)OC(C)(C)C)C1 ZINC001146195093 1070475804 /nfs/dbraw/zinc/47/58/04/1070475804.db2.gz IKTFPRXKOMTPSV-KRVKLMARSA-N 1 3 490.642 0.558 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@](C)(CO)NC(=O)OC(C)(C)C)[C@@H](O)OC(C)(C)C)C1 ZINC001146195097 1070475621 /nfs/dbraw/zinc/47/56/21/1070475621.db2.gz IKTFPRXKOMTPSV-RCNLTZGZSA-N 1 3 490.642 0.558 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@](C)(CO)NC(=O)OC(C)(C)C)[C@@H](O)OC(C)(C)C)C1 ZINC001146195100 1070475530 /nfs/dbraw/zinc/47/55/30/1070475530.db2.gz IKTFPRXKOMTPSV-SCGHJMJFSA-N 1 3 490.642 0.558 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@](C)(CO)NC(=O)OC(C)(C)C)[C@H](O)OC(C)(C)C)C1 ZINC001146195103 1070475736 /nfs/dbraw/zinc/47/57/36/1070475736.db2.gz IKTFPRXKOMTPSV-ZRUDZMIFSA-N 1 3 490.642 0.558 20 0 JCADHO CC(=O)Nc1cc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])ccn1 ZINC001147828971 1070550941 /nfs/dbraw/zinc/55/09/41/1070550941.db2.gz MAAZMFLUMQWTGX-KUBHLFCOSA-N 1 3 451.568 0.949 20 0 JCADHO CC(=O)Nc1cc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])ccn1 ZINC001147828972 1070551480 /nfs/dbraw/zinc/55/14/80/1070551480.db2.gz MAAZMFLUMQWTGX-QVMOSJDASA-N 1 3 451.568 0.949 20 0 JCADHO CC(=O)Nc1cc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])ccn1 ZINC001147828973 1070551511 /nfs/dbraw/zinc/55/15/11/1070551511.db2.gz MAAZMFLUMQWTGX-XEIWIBFFSA-N 1 3 451.568 0.949 20 0 JCADHO CC(=O)Nc1cc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])ccn1 ZINC001147828974 1070551558 /nfs/dbraw/zinc/55/15/58/1070551558.db2.gz MAAZMFLUMQWTGX-YPFFTNNCSA-N 1 3 451.568 0.949 20 0 JCADHO CC(C)N(C)Cc1nn(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c2c1CC[NH2+]C2 ZINC001164686255 719610424 /nfs/dbraw/zinc/61/04/24/719610424.db2.gz ZNHVYCATVLICRN-UHFFFAOYSA-N 1 3 456.595 0.821 20 0 JCADHO CS(=O)(=O)c1nc2c(c(N3CC[C@@H]4[C@@H](C[C@@H](Cn5cncn5)N4CC4CC4)C3)n1)CC[NH2+]CC2 ZINC001164750367 720809938 /nfs/dbraw/zinc/80/99/38/720809938.db2.gz VKLGKYZVNOBTJQ-BBTUJRGHSA-N 1 3 486.646 0.539 20 0 JCADHO CS(=O)(=O)c1nc2c(c(N3CC[C@@H]4[C@H](C[C@H](Cn5cncn5)N4CC4CC4)C3)n1)CC[NH2+]CC2 ZINC001164750380 720810058 /nfs/dbraw/zinc/81/00/58/720810058.db2.gz VKLGKYZVNOBTJQ-DBXWQHBBSA-N 1 3 486.646 0.539 20 0 JCADHO CS(=O)(=O)c1nc2c(c(N3CC[C@@H]4[C@H](C[C@@H](Cn5cncn5)N4CC4CC4)C3)n1)CC[NH2+]CC2 ZINC001164750382 720809717 /nfs/dbraw/zinc/80/97/17/720809717.db2.gz VKLGKYZVNOBTJQ-LVCYWYKZSA-N 1 3 486.646 0.539 20 0 JCADHO CS(=O)(=O)c1nc2c(c(N3CC[C@@H]4[C@@H](C[C@H](Cn5cncn5)N4CC4CC4)C3)n1)CC[NH2+]CC2 ZINC001164750385 720809744 /nfs/dbraw/zinc/80/97/44/720809744.db2.gz VKLGKYZVNOBTJQ-WAOWUJCRSA-N 1 3 486.646 0.539 20 0 JCADHO CN(C)C(=O)C[NH+]1CCC2(CCCN2c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1 ZINC001165008002 721732339 /nfs/dbraw/zinc/73/23/39/721732339.db2.gz IQTPYSLKRJHLCC-UHFFFAOYSA-N 1 3 474.610 0.068 20 0 JCADHO CNS(=O)(=O)Cc1ccc2c(c1)c(CC[NH3+])cn2-c1ccc(C(=O)NC2CCN(C)CC2)nn1 ZINC001167527210 1067806505 /nfs/dbraw/zinc/80/65/05/1067806505.db2.gz SSAKOFADOCILMR-UHFFFAOYSA-N 1 3 485.614 0.795 20 0 JCADHO C[C@H](Cc1ccc(Cl)cc1)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001168171919 1069913291 /nfs/dbraw/zinc/91/32/91/1069913291.db2.gz YTNKCTJZPPQRBC-XPGWFJOJSA-N 1 3 492.024 0.425 20 0 JCADHO C[C@@H](Cc1ccc(Cl)cc1)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001168171920 1069913165 /nfs/dbraw/zinc/91/31/65/1069913165.db2.gz YTNKCTJZPPQRBC-YSSFQJQWSA-N 1 3 492.024 0.425 20 0 JCADHO CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC2CCC([NH+](C)C)CC2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC001168304117 1070046780 /nfs/dbraw/zinc/04/67/80/1070046780.db2.gz PVTHDHFPDSGJIN-XUIGNIJYSA-N 1 3 472.535 0.532 20 0 JCADHO CS(=O)(=O)N1CC[C@@]2(C(=O)N3CCOCC3)CC[N@H+](C3CCN(CC4CC4)CC3)CC[C@@H]12 ZINC001168378898 1070442156 /nfs/dbraw/zinc/44/21/56/1070442156.db2.gz YMTWHJUUCUGHER-GGAORHGYSA-N 1 3 468.664 0.836 20 0 JCADHO CS(=O)(=O)N1CC[C@@]2(C(=O)N3CCOCC3)CC[N@@H+](C3CCN(CC4CC4)CC3)CC[C@@H]12 ZINC001168378898 1070442152 /nfs/dbraw/zinc/44/21/52/1070442152.db2.gz YMTWHJUUCUGHER-GGAORHGYSA-N 1 3 468.664 0.836 20 0 JCADHO CC(C)C[C@@H](Cc1ccccc1)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001169070049 1069944804 /nfs/dbraw/zinc/94/48/04/1069944804.db2.gz NOMNAWOMAHOZND-VABKMULXSA-N 1 3 499.660 0.798 20 0 JCADHO CC(C)C[C@H](Cc1ccccc1)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001169070150 1069944771 /nfs/dbraw/zinc/94/47/71/1069944771.db2.gz NOMNAWOMAHOZND-VJBWXMMDSA-N 1 3 499.660 0.798 20 0 JCADHO Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[NH2+][C@H]2C[C@H]3CC[C@@H](C2)N3C)cc1 ZINC001169108860 1069946994 /nfs/dbraw/zinc/94/69/94/1069946994.db2.gz DGRXHGUAUKVSTN-ANIZBGBVSA-N 1 3 484.553 0.956 20 0 JCADHO Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[NH2+][C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1 ZINC001169108861 1069947159 /nfs/dbraw/zinc/94/71/59/1069947159.db2.gz DGRXHGUAUKVSTN-FQKNAOEZSA-N 1 3 484.553 0.956 20 0 JCADHO COCCOCCOCCOCCOCCOCCOCCN[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC001169118257 1069944947 /nfs/dbraw/zinc/94/49/47/1069944947.db2.gz GBKRRFBGLUJHHR-NUNAXRQHSA-N 1 3 462.628 0.947 20 0 JCADHO COCCOCCOCCOCCOCCOCCOCCN[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2C ZINC001169118257 1069944937 /nfs/dbraw/zinc/94/49/37/1069944937.db2.gz GBKRRFBGLUJHHR-NUNAXRQHSA-N 1 3 462.628 0.947 20 0 JCADHO COCCOCCOCCOCCOCCOCCOCCN[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC001169118258 1069946048 /nfs/dbraw/zinc/94/60/48/1069946048.db2.gz GBKRRFBGLUJHHR-WBDAEOGXSA-N 1 3 462.628 0.947 20 0 JCADHO COCCOCCOCCOCCOCCOCCOCCN[C@@H]1C[C@H]2CC[C@@H](C1)[N@H+]2C ZINC001169118258 1069946037 /nfs/dbraw/zinc/94/60/37/1069946037.db2.gz GBKRRFBGLUJHHR-WBDAEOGXSA-N 1 3 462.628 0.947 20 0 JCADHO C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)N[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1[NH3+] ZINC001169196425 1069951212 /nfs/dbraw/zinc/95/12/12/1069951212.db2.gz OFHUBLPIOPORRT-BBWFWOEESA-N 1 3 477.610 0.919 20 0 JCADHO C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)N[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1[NH3+] ZINC001169196426 1069951237 /nfs/dbraw/zinc/95/12/37/1069951237.db2.gz OFHUBLPIOPORRT-ZACQAIPSSA-N 1 3 477.610 0.919 20 0 JCADHO CNC(=O)C[N@H+]1CCCC12CCN([C@H](C)CCCCn1c(=O)c3c(ncn3C)n(C)c1=O)CC2 ZINC001169200755 1069953313 /nfs/dbraw/zinc/95/33/13/1069953313.db2.gz BHTXZGNKNWVXAU-GOSISDBHSA-N 1 3 473.622 0.669 20 0 JCADHO CNC(=O)C[N@@H+]1CCCC12CCN([C@H](C)CCCCn1c(=O)c3c(ncn3C)n(C)c1=O)CC2 ZINC001169200755 1069953305 /nfs/dbraw/zinc/95/33/05/1069953305.db2.gz BHTXZGNKNWVXAU-GOSISDBHSA-N 1 3 473.622 0.669 20 0 JCADHO CNC(=O)C[N@H+]1CCCC12CCN([C@@H](C)CCCCn1c(=O)c3c(ncn3C)n(C)c1=O)CC2 ZINC001169200756 1069953388 /nfs/dbraw/zinc/95/33/88/1069953388.db2.gz BHTXZGNKNWVXAU-SFHVURJKSA-N 1 3 473.622 0.669 20 0 JCADHO CNC(=O)C[N@@H+]1CCCC12CCN([C@@H](C)CCCCn1c(=O)c3c(ncn3C)n(C)c1=O)CC2 ZINC001169200756 1069953382 /nfs/dbraw/zinc/95/33/82/1069953382.db2.gz BHTXZGNKNWVXAU-SFHVURJKSA-N 1 3 473.622 0.669 20 0 JCADHO C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[N@H+]1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)N2C)C1 ZINC001169201435 1069955115 /nfs/dbraw/zinc/95/51/15/1069955115.db2.gz GVJNVUMMNPKCCF-YRPNKDGESA-N 1 3 483.621 0.679 20 0 JCADHO C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[N@@H+]1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)N2C)C1 ZINC001169201435 1069955107 /nfs/dbraw/zinc/95/51/07/1069955107.db2.gz GVJNVUMMNPKCCF-YRPNKDGESA-N 1 3 483.621 0.679 20 0 JCADHO C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[N@H+]1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)N2C)C1 ZINC001169201442 1069955611 /nfs/dbraw/zinc/95/56/11/1069955611.db2.gz GVJNVUMMNPKCCF-ZRNYENFQSA-N 1 3 483.621 0.679 20 0 JCADHO C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[N@@H+]1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)N2C)C1 ZINC001169201442 1069955599 /nfs/dbraw/zinc/95/55/99/1069955599.db2.gz GVJNVUMMNPKCCF-ZRNYENFQSA-N 1 3 483.621 0.679 20 0 JCADHO C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[N@H+]1CCc2ccc(=O)n(CCN(C)C)c2CC1 ZINC001169204630 1069979166 /nfs/dbraw/zinc/97/91/66/1069979166.db2.gz RTURNSWXEUASDL-IBGZPJMESA-N 1 3 497.644 0.817 20 0 JCADHO C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[N@@H+]1CCc2ccc(=O)n(CCN(C)C)c2CC1 ZINC001169204630 1069979150 /nfs/dbraw/zinc/97/91/50/1069979150.db2.gz RTURNSWXEUASDL-IBGZPJMESA-N 1 3 497.644 0.817 20 0 JCADHO C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[N@H+]1CCc2ccc(=O)n(CCN(C)C)c2CC1 ZINC001169204631 1069978934 /nfs/dbraw/zinc/97/89/34/1069978934.db2.gz RTURNSWXEUASDL-LJQANCHMSA-N 1 3 497.644 0.817 20 0 JCADHO C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[N@@H+]1CCc2ccc(=O)n(CCN(C)C)c2CC1 ZINC001169204631 1069978919 /nfs/dbraw/zinc/97/89/19/1069978919.db2.gz RTURNSWXEUASDL-LJQANCHMSA-N 1 3 497.644 0.817 20 0 JCADHO CC[NH+]1CCC(NCCOCCOCCOCCOCCOCCOCCOC)CC1 ZINC001169241126 1069980195 /nfs/dbraw/zinc/98/01/95/1069980195.db2.gz HUKGEYPKQMHEBA-UHFFFAOYSA-N 1 3 450.617 0.806 20 0 JCADHO CC[NH+]1CCC(NCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CC1 ZINC001169241658 1069980100 /nfs/dbraw/zinc/98/01/00/1069980100.db2.gz YHPDAFOKVXJRCS-ONTIZHBOSA-N 1 3 485.695 0.936 20 0 JCADHO CCN(CC)C(=O)C[C@H](C)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001169459610 1069992135 /nfs/dbraw/zinc/99/21/35/1069992135.db2.gz REJMBUDFCTUEKN-IWFBPKFRSA-N 1 3 482.670 0.338 20 0 JCADHO CCN(CC)C(=O)C[C@@H](C)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001169459612 1069991905 /nfs/dbraw/zinc/99/19/05/1069991905.db2.gz REJMBUDFCTUEKN-JKBKZWBZSA-N 1 3 482.670 0.338 20 0 JCADHO CCN(CC)Cc1cncc(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)c1 ZINC001169980313 1070013085 /nfs/dbraw/zinc/01/30/85/1070013085.db2.gz PYPKWAOQAIYULK-SFHVURJKSA-N 1 3 486.577 0.902 20 0 JCADHO Cc1cc(-n2c3c(ncn3COCCOC(=O)[C@@H](N)C(C)C)c(=O)nc2N)c2[nH+]ccn2c1 ZINC001169980917 1070014647 /nfs/dbraw/zinc/01/46/47/1070014647.db2.gz DGRPNVZAYHBONA-HNNXBMFYSA-N 1 3 454.491 0.621 20 0 JCADHO CC(C)CCC[C@@H](C)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001170074475 1070052095 /nfs/dbraw/zinc/05/20/95/1070052095.db2.gz UCUNNYVOFYKGFE-NEWSRXKRSA-N 1 3 451.616 0.356 20 0 JCADHO CC(C)CCC[C@H](C)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001170074480 1070052324 /nfs/dbraw/zinc/05/23/24/1070052324.db2.gz UCUNNYVOFYKGFE-WDSOQIARSA-N 1 3 451.616 0.356 20 0 JCADHO C[C@H](Cc1ccccc1Cl)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001170265505 1070080685 /nfs/dbraw/zinc/08/06/85/1070080685.db2.gz HISPNKIPORUSGX-XPGWFJOJSA-N 1 3 492.024 0.425 20 0 JCADHO C[C@@H](Cc1ccccc1Cl)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001170265511 1070080426 /nfs/dbraw/zinc/08/04/26/1070080426.db2.gz HISPNKIPORUSGX-YSSFQJQWSA-N 1 3 492.024 0.425 20 0 JCADHO Cn1cc(Br)nc(N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)[NH+](C)C)CC[C@@H]2N)c1=O ZINC001170393646 1070088831 /nfs/dbraw/zinc/08/88/31/1070088831.db2.gz KAJNJPNQBHGPSG-DRNBVBJMSA-N 1 3 476.416 0.816 20 0 JCADHO Cn1cc(Br)nc(N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)[NH+](C)C)CC[C@@H]2N)c1=O ZINC001170393647 1070088880 /nfs/dbraw/zinc/08/88/80/1070088880.db2.gz KAJNJPNQBHGPSG-HBRUNIRZSA-N 1 3 476.416 0.816 20 0 JCADHO Cn1cc(Br)nc(N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)[NH+](C)C)CC[C@@H]2N)c1=O ZINC001170393648 1070088950 /nfs/dbraw/zinc/08/89/50/1070088950.db2.gz KAJNJPNQBHGPSG-LIHYCIDNSA-N 1 3 476.416 0.816 20 0 JCADHO Cn1cc(Br)nc(N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)[NH+](C)C)CC[C@@H]2N)c1=O ZINC001170393649 1070088621 /nfs/dbraw/zinc/08/86/21/1070088621.db2.gz KAJNJPNQBHGPSG-QINXNJMQSA-N 1 3 476.416 0.816 20 0 JCADHO C[NH+](C)[C@@H](O)[C@H]1CC[C@H](N)[C@@H](N(c2ccc(=O)n(Cc3ccncc3)n2)[C@H](O)OC(C)(C)C)C1 ZINC001170397153 1070090585 /nfs/dbraw/zinc/09/05/85/1070090585.db2.gz GUTQNXZQVXCESC-CTOYRMGLSA-N 1 3 474.606 0.960 20 0 JCADHO C[NH+](C)[C@H](O)[C@H]1CC[C@H](N)[C@@H](N(c2ccc(=O)n(Cc3ccncc3)n2)[C@@H](O)OC(C)(C)C)C1 ZINC001170397154 1070091185 /nfs/dbraw/zinc/09/11/85/1070091185.db2.gz GUTQNXZQVXCESC-ILBLIPTMSA-N 1 3 474.606 0.960 20 0 JCADHO C[NH+](C)[C@@H](O)[C@H]1CC[C@H](N)[C@@H](N(c2ccc(=O)n(Cc3ccncc3)n2)[C@@H](O)OC(C)(C)C)C1 ZINC001170397155 1070091008 /nfs/dbraw/zinc/09/10/08/1070091008.db2.gz GUTQNXZQVXCESC-PTRTWWQBSA-N 1 3 474.606 0.960 20 0 JCADHO C[NH+](C)[C@H](O)[C@H]1CC[C@H](N)[C@@H](N(c2ccc(=O)n(Cc3ccncc3)n2)[C@H](O)OC(C)(C)C)C1 ZINC001170397156 1070091032 /nfs/dbraw/zinc/09/10/32/1070091032.db2.gz GUTQNXZQVXCESC-YXGLXVCQSA-N 1 3 474.606 0.960 20 0 JCADHO C[NH+](C)[C@H](O)[C@H]1CC[C@H](N)[C@@H](N(c2ccc(=O)n(C3CCOCC3)n2)[C@@H](O)OC(C)(C)C)C1 ZINC001170400609 1070092604 /nfs/dbraw/zinc/09/26/04/1070092604.db2.gz TYNZWXGRRYACDM-AHIJYVNXSA-N 1 3 467.611 0.868 20 0 JCADHO C[NH+](C)[C@@H](O)[C@H]1CC[C@H](N)[C@@H](N(c2ccc(=O)n(C3CCOCC3)n2)[C@@H](O)OC(C)(C)C)C1 ZINC001170400610 1070092457 /nfs/dbraw/zinc/09/24/57/1070092457.db2.gz TYNZWXGRRYACDM-NIDCRGGTSA-N 1 3 467.611 0.868 20 0 JCADHO C[NH+](C)[C@@H](O)[C@H]1CC[C@H](N)[C@@H](N(c2ccc(=O)n(C3CCOCC3)n2)[C@H](O)OC(C)(C)C)C1 ZINC001170400611 1070092564 /nfs/dbraw/zinc/09/25/64/1070092564.db2.gz TYNZWXGRRYACDM-SUWURHHDSA-N 1 3 467.611 0.868 20 0 JCADHO C[NH+](C)[C@H](O)[C@H]1CC[C@H](N)[C@@H](N(c2ccc(=O)n(C3CCOCC3)n2)[C@H](O)OC(C)(C)C)C1 ZINC001170400612 1070092406 /nfs/dbraw/zinc/09/24/06/1070092406.db2.gz TYNZWXGRRYACDM-ZUGKTHCQSA-N 1 3 467.611 0.868 20 0 JCADHO CCCCCC[C@@H](CC)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001170593221 1070200475 /nfs/dbraw/zinc/20/04/75/1070200475.db2.gz QXGRFVWTNMHSBU-AABGKKOBSA-N 1 3 465.643 0.890 20 0 JCADHO CCCCCC[C@H](CC)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001170593222 1070200504 /nfs/dbraw/zinc/20/05/04/1070200504.db2.gz QXGRFVWTNMHSBU-UFYCRDLUSA-N 1 3 465.643 0.890 20 0 JCADHO CN(C)C[C@@H]1CN(C(=O)C2(S(C)(=O)=O)CCN(C(=O)OC(C)(C)C)CC2)C[C@H]1C[NH+](C)C ZINC001171392763 1068221322 /nfs/dbraw/zinc/22/13/22/1068221322.db2.gz MEKHGDIEOABAKH-QZTJIDSGSA-N 1 3 474.668 0.999 20 0 JCADHO Cc1cccc2c1CC[C@H](n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1)C2 ZINC001171562934 1068230245 /nfs/dbraw/zinc/23/02/45/1068230245.db2.gz BBJVXZUBGCQAJP-BVSLBCMMSA-N 1 3 483.617 0.007 20 0 JCADHO Cc1cccc2c1CC[C@@H](n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1)C2 ZINC001171562937 1068229936 /nfs/dbraw/zinc/22/99/36/1068229936.db2.gz BBJVXZUBGCQAJP-HJNYFJLDSA-N 1 3 483.617 0.007 20 0 JCADHO Cc1ccc(CC[C@@H](C)n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)cc1 ZINC001171666427 1068231049 /nfs/dbraw/zinc/23/10/49/1068231049.db2.gz WMZUGTMDHIMWTD-COPCDDAFSA-N 1 3 485.633 0.470 20 0 JCADHO Cc1ccc(CC[C@H](C)n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)cc1 ZINC001171666428 1068231002 /nfs/dbraw/zinc/23/10/02/1068231002.db2.gz WMZUGTMDHIMWTD-NYVOZVTQSA-N 1 3 485.633 0.470 20 0 JCADHO CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])N[C@@H]1Cc2cccc(F)c2C1)C(N)=O ZINC001171790638 1068235840 /nfs/dbraw/zinc/23/58/40/1068235840.db2.gz PHSHAKQJYKACPH-MNAPGUCWSA-N 1 3 475.609 0.997 20 0 JCADHO CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])N[C@H]1Cc2cccc(F)c2C1)C(N)=O ZINC001171790639 1068235759 /nfs/dbraw/zinc/23/57/59/1068235759.db2.gz PHSHAKQJYKACPH-MQGJPIDWSA-N 1 3 475.609 0.997 20 0 JCADHO COCCC[NH+]1CCC(NCCOCCOCCOCCOCCOCCOC)CC1 ZINC001172249055 1068245586 /nfs/dbraw/zinc/24/55/86/1068245586.db2.gz HAUANWSUQFETJZ-UHFFFAOYSA-N 1 3 450.617 0.806 20 0 JCADHO COCCC[NH+]1CCC(NCCOCCOCCOCCOCCOCCOCCOC)CC1 ZINC001172249474 1068245657 /nfs/dbraw/zinc/24/56/57/1068245657.db2.gz LPKPRQDJHBADID-UHFFFAOYSA-N 1 3 494.670 0.823 20 0 JCADHO NC(=O)CNC(=O)[C@H](Cc1cn([C@@H]2CCC[C@@H](c3ccccc3)C2)cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001172545221 1068250385 /nfs/dbraw/zinc/25/03/85/1068250385.db2.gz JTUNSGWSCPAUAA-LGKPFJOYSA-N 1 3 497.644 0.867 20 0 JCADHO NC(=O)CNC(=O)[C@H](Cc1cn([C@H]2CCC[C@@H](c3ccccc3)C2)cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001172545222 1068250553 /nfs/dbraw/zinc/25/05/53/1068250553.db2.gz JTUNSGWSCPAUAA-SWUCNREESA-N 1 3 497.644 0.867 20 0 JCADHO NC(=O)CNC(=O)[C@H](Cc1cn([C@H]2CC[C@@H](c3ccccc3)C2)cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001172555979 1068250249 /nfs/dbraw/zinc/25/02/49/1068250249.db2.gz GRSZCLUJWOOEKY-GBAJDQEWSA-N 1 3 483.617 0.477 20 0 JCADHO NC(=O)CNC(=O)[C@H](Cc1cn([C@@H]2CC[C@@H](c3ccccc3)C2)cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001172555982 1068250363 /nfs/dbraw/zinc/25/03/63/1068250363.db2.gz GRSZCLUJWOOEKY-YJMBLLCNSA-N 1 3 483.617 0.477 20 0 JCADHO NC(=O)CNC(=O)[C@H](Cc1cn(C2CCC3(CCCC3)CC2)cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001172728312 1068254705 /nfs/dbraw/zinc/25/47/05/1068254705.db2.gz FUSXFTLNKMBHCW-PMACEKPBSA-N 1 3 475.638 0.644 20 0 JCADHO CC(C)OC(=O)CC[C@H](C)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001172752045 1068255206 /nfs/dbraw/zinc/25/52/06/1068255206.db2.gz IZRZBRNAWXJCNL-IWFBPKFRSA-N 1 3 483.654 0.811 20 0 JCADHO CC(C)OC(=O)CC[C@@H](C)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001172752048 1068255366 /nfs/dbraw/zinc/25/53/66/1068255366.db2.gz IZRZBRNAWXJCNL-JKBKZWBZSA-N 1 3 483.654 0.811 20 0 JCADHO Cc1ccc2c(c1)C[C@@H](n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1)CC2 ZINC001172837411 1068256671 /nfs/dbraw/zinc/25/66/71/1068256671.db2.gz LPGGCYZZPIVFGK-FKBYEOEOSA-N 1 3 483.617 0.007 20 0 JCADHO Cc1ccc2c(c1)C[C@H](n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1)CC2 ZINC001172837418 1068256593 /nfs/dbraw/zinc/25/65/93/1068256593.db2.gz LPGGCYZZPIVFGK-FSSWDIPSSA-N 1 3 483.617 0.007 20 0 JCADHO CN(C)CCN1CCN(C)C2(CC[NH+](C3CCN(CC(=O)OC(C)(C)C)CC3)CC2)C1=O ZINC001172891383 1068258102 /nfs/dbraw/zinc/25/81/02/1068258102.db2.gz FCANLQPGDHMGIN-UHFFFAOYSA-N 1 3 451.656 0.963 20 0 JCADHO CCc1ccc(C[C@H](C)n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)cc1 ZINC001173253613 1068266694 /nfs/dbraw/zinc/26/66/94/1068266694.db2.gz VQKNXICLQFLVOV-HSQYWUDLSA-N 1 3 485.633 0.334 20 0 JCADHO CCc1ccc(C[C@@H](C)n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)cc1 ZINC001173253614 1068266313 /nfs/dbraw/zinc/26/63/13/1068266313.db2.gz VQKNXICLQFLVOV-WTNAPCKOSA-N 1 3 485.633 0.334 20 0 JCADHO CCCC[C@H](CC(C)C)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001173255064 1068266235 /nfs/dbraw/zinc/26/62/35/1068266235.db2.gz FHOXAVUHHXMVPP-AABGKKOBSA-N 1 3 465.643 0.746 20 0 JCADHO CCCC[C@@H](CC(C)C)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001173255065 1068266604 /nfs/dbraw/zinc/26/66/04/1068266604.db2.gz FHOXAVUHHXMVPP-UFYCRDLUSA-N 1 3 465.643 0.746 20 0 JCADHO CC[C@]1(C(=O)OC)C[C@@H](NCCOCCOCCOCCOCC[NH3+])CN1C(=O)OC(C)(C)C ZINC001173524498 1068277646 /nfs/dbraw/zinc/27/76/46/1068277646.db2.gz IGHCGSGAPCCKQB-AUSIDOKSSA-N 1 3 491.626 0.932 20 0 JCADHO CC[C@@]1(C(=O)OC)C[C@H](NCCOCCOCCOCCOCC[NH3+])CN1C(=O)OC(C)(C)C ZINC001173524500 1068277837 /nfs/dbraw/zinc/27/78/37/1068277837.db2.gz IGHCGSGAPCCKQB-CVDCTZTESA-N 1 3 491.626 0.932 20 0 JCADHO CC[C@]1(C(=O)OC)C[C@H](NCCOCCOCCOCCOCC[NH3+])CN1C(=O)OC(C)(C)C ZINC001173524501 1068277738 /nfs/dbraw/zinc/27/77/38/1068277738.db2.gz IGHCGSGAPCCKQB-WMZHIEFXSA-N 1 3 491.626 0.932 20 0 JCADHO CC[C@@]1(C(=O)OC)C[C@@H](NCCOCCOCCOCCOCC[NH3+])CN1C(=O)OC(C)(C)C ZINC001173524503 1068277867 /nfs/dbraw/zinc/27/78/67/1068277867.db2.gz IGHCGSGAPCCKQB-XXBNENTESA-N 1 3 491.626 0.932 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cc3n(n2)CCCN(C)C3)[C@@H](O)OC(C)(C)C)C1 ZINC001175104727 1068310594 /nfs/dbraw/zinc/31/05/94/1068310594.db2.gz LXDHCKVZDPUNTJ-NTDLQVJQSA-N 1 3 466.627 0.628 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cc3n(n2)CCCN(C)C3)[C@H](O)OC(C)(C)C)C1 ZINC001175104728 1068310081 /nfs/dbraw/zinc/31/00/81/1068310081.db2.gz LXDHCKVZDPUNTJ-VGRNTABGSA-N 1 3 466.627 0.628 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cc3n(n2)CCCN(C)C3)[C@@H](O)OC(C)(C)C)C1 ZINC001175104729 1068310325 /nfs/dbraw/zinc/31/03/25/1068310325.db2.gz LXDHCKVZDPUNTJ-VSDQCSMASA-N 1 3 466.627 0.628 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cc3n(n2)CCCN(C)C3)[C@H](O)OC(C)(C)C)C1 ZINC001175104730 1068310034 /nfs/dbraw/zinc/31/00/34/1068310034.db2.gz LXDHCKVZDPUNTJ-XONNXRMVSA-N 1 3 466.627 0.628 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CCNC(=O)c2ccc[nH]2)[C@H](O)OC(C)(C)C)C1 ZINC001175565600 1068319808 /nfs/dbraw/zinc/31/98/08/1068319808.db2.gz UXPVUXMZXVIDDF-BRYJNJBFSA-N 1 3 453.584 0.430 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CCNC(=O)c2ccc[nH]2)[C@@H](O)OC(C)(C)C)C1 ZINC001175565617 1068319998 /nfs/dbraw/zinc/31/99/98/1068319998.db2.gz UXPVUXMZXVIDDF-GBLDMPDPSA-N 1 3 453.584 0.430 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CCNC(=O)c2ccc[nH]2)[C@H](O)OC(C)(C)C)C1 ZINC001175565620 1068319830 /nfs/dbraw/zinc/31/98/30/1068319830.db2.gz UXPVUXMZXVIDDF-ROIJKSTQSA-N 1 3 453.584 0.430 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CCNC(=O)c2ccc[nH]2)[C@@H](O)OC(C)(C)C)C1 ZINC001175565622 1068320090 /nfs/dbraw/zinc/32/00/90/1068320090.db2.gz UXPVUXMZXVIDDF-XTNBKJMLSA-N 1 3 453.584 0.430 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H]2CCc3[nH]c(=O)[nH]c(=O)c3C2)[C@@H](O)OC(C)(C)C)C1 ZINC001176683486 1068358954 /nfs/dbraw/zinc/35/89/54/1068358954.db2.gz KMIYJCIDXHKKTJ-GRDLBVTFSA-N 1 3 481.594 0.288 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H]2CCc3[nH]c(=O)[nH]c(=O)c3C2)[C@H](O)OC(C)(C)C)C1 ZINC001176683490 1068359142 /nfs/dbraw/zinc/35/91/42/1068359142.db2.gz KMIYJCIDXHKKTJ-KVRSMXHHSA-N 1 3 481.594 0.288 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H]2CCc3[nH]c(=O)[nH]c(=O)c3C2)[C@@H](O)OC(C)(C)C)C1 ZINC001176683492 1068359204 /nfs/dbraw/zinc/35/92/04/1068359204.db2.gz KMIYJCIDXHKKTJ-OCSLTQKFSA-N 1 3 481.594 0.288 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H]2CCc3[nH]c(=O)[nH]c(=O)c3C2)[C@H](O)OC(C)(C)C)C1 ZINC001176683493 1068359018 /nfs/dbraw/zinc/35/90/18/1068359018.db2.gz KMIYJCIDXHKKTJ-VBDTUNLZSA-N 1 3 481.594 0.288 20 0 JCADHO COc1ccc(CN2CCC3(CC2)O[C@H](C(=O)N(CC[NH3+])S(C)(=O)=O)Cn2ccnc23)cc1 ZINC001176764658 1068369064 /nfs/dbraw/zinc/36/90/64/1068369064.db2.gz XLLUHNZWIWOMHU-IBGZPJMESA-N 1 3 477.587 0.529 20 0 JCADHO COc1ccc(CN2CCC3(CC2)O[C@@H](C(=O)N(CC[NH3+])S(C)(=O)=O)Cn2ccnc23)cc1 ZINC001176764659 1068368957 /nfs/dbraw/zinc/36/89/57/1068368957.db2.gz XLLUHNZWIWOMHU-LJQANCHMSA-N 1 3 477.587 0.529 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cc2ccc(-n3cnnn3)cc2)[C@@H](O)OC(C)(C)C)C1 ZINC001176869999 1068382714 /nfs/dbraw/zinc/38/27/14/1068382714.db2.gz WOCDXYQSMWREGC-HYTALWEGSA-N 1 3 475.594 0.500 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cc2ccc(-n3cnnn3)cc2)[C@@H](O)OC(C)(C)C)C1 ZINC001176870004 1068382941 /nfs/dbraw/zinc/38/29/41/1068382941.db2.gz WOCDXYQSMWREGC-ITJSPEIASA-N 1 3 475.594 0.500 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cc2ccc(-n3cnnn3)cc2)[C@H](O)OC(C)(C)C)C1 ZINC001176870007 1068383154 /nfs/dbraw/zinc/38/31/54/1068383154.db2.gz WOCDXYQSMWREGC-OWUOWLPPSA-N 1 3 475.594 0.500 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cc2ccc(-n3cnnn3)cc2)[C@H](O)OC(C)(C)C)C1 ZINC001176870008 1068382739 /nfs/dbraw/zinc/38/27/39/1068382739.db2.gz WOCDXYQSMWREGC-WFLKQGPQSA-N 1 3 475.594 0.500 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CCCNC(=O)c2cccnc2)[C@H](O)OC(C)(C)C)C1 ZINC001176892205 1068384302 /nfs/dbraw/zinc/38/43/02/1068384302.db2.gz BBVFOGMMVPIKFV-SSNFMEOTSA-N 1 3 479.622 0.887 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CCCNC(=O)c2cccnc2)[C@H](O)OC(C)(C)C)C1 ZINC001176892206 1068384158 /nfs/dbraw/zinc/38/41/58/1068384158.db2.gz BBVFOGMMVPIKFV-TYGFHTFFSA-N 1 3 479.622 0.887 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CCCNC(=O)c2cccnc2)[C@@H](O)OC(C)(C)C)C1 ZINC001176892207 1068384477 /nfs/dbraw/zinc/38/44/77/1068384477.db2.gz BBVFOGMMVPIKFV-UGKDEMOMSA-N 1 3 479.622 0.887 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CCCNC(=O)c2cccnc2)[C@@H](O)OC(C)(C)C)C1 ZINC001176892208 1068384265 /nfs/dbraw/zinc/38/42/65/1068384265.db2.gz BBVFOGMMVPIKFV-XYCGUBGESA-N 1 3 479.622 0.887 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cn2cc(Br)cn2)[C@@H](O)OC(C)(C)C)C1 ZINC001176996352 1068390903 /nfs/dbraw/zinc/39/09/03/1068390903.db2.gz FYKVALXVBDGWPV-ADBDHWBDSA-N 1 3 476.416 0.941 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cn2cc(Br)cn2)[C@@H](O)OC(C)(C)C)C1 ZINC001176996353 1068391122 /nfs/dbraw/zinc/39/11/22/1068391122.db2.gz FYKVALXVBDGWPV-AHMROAQXSA-N 1 3 476.416 0.941 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cn2cc(Br)cn2)[C@H](O)OC(C)(C)C)C1 ZINC001176996354 1068391678 /nfs/dbraw/zinc/39/16/78/1068391678.db2.gz FYKVALXVBDGWPV-GIVGJKMXSA-N 1 3 476.416 0.941 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cn2cc(Br)cn2)[C@H](O)OC(C)(C)C)C1 ZINC001176996355 1068391459 /nfs/dbraw/zinc/39/14/59/1068391459.db2.gz FYKVALXVBDGWPV-LZDZAVHKSA-N 1 3 476.416 0.941 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C2CCN(c3ncccn3)CC2)[C@H](O)OC(C)(C)C)C1 ZINC001177129526 1068398390 /nfs/dbraw/zinc/39/83/90/1068398390.db2.gz HWTRHYNGCZHPMQ-BCYLSMINSA-N 1 3 478.638 0.989 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C2CCN(c3ncccn3)CC2)[C@H](O)OC(C)(C)C)C1 ZINC001177129528 1068398454 /nfs/dbraw/zinc/39/84/54/1068398454.db2.gz HWTRHYNGCZHPMQ-GZMKSWLHSA-N 1 3 478.638 0.989 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C2CCN(c3ncccn3)CC2)[C@@H](O)OC(C)(C)C)C1 ZINC001177129530 1068398129 /nfs/dbraw/zinc/39/81/29/1068398129.db2.gz HWTRHYNGCZHPMQ-LUVDPRQJSA-N 1 3 478.638 0.989 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C2CCN(c3ncccn3)CC2)[C@@H](O)OC(C)(C)C)C1 ZINC001177129533 1068398333 /nfs/dbraw/zinc/39/83/33/1068398333.db2.gz HWTRHYNGCZHPMQ-PYRYHMDCSA-N 1 3 478.638 0.989 20 0 JCADHO CN1CCN(CC[NH+](C)C)C(=O)C12CCN(C(=O)C1CCN(Cc3ccccn3)CC1)CC2 ZINC001177209925 1068403197 /nfs/dbraw/zinc/40/31/97/1068403197.db2.gz WCSOFVPNTZJCNT-UHFFFAOYSA-N 1 3 456.635 0.990 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H]2CC(=O)N(c3nccs3)C2)[C@@H](O)OC(C)(C)C)C1 ZINC001177334836 1068416461 /nfs/dbraw/zinc/41/64/61/1068416461.db2.gz BILCWUQQCCAPFO-DSDIVHLXSA-N 1 3 483.635 0.792 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H]2CC(=O)N(c3nccs3)C2)[C@@H](O)OC(C)(C)C)C1 ZINC001177334837 1068416277 /nfs/dbraw/zinc/41/62/77/1068416277.db2.gz BILCWUQQCCAPFO-IXSUUSKFSA-N 1 3 483.635 0.792 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H]2CC(=O)N(c3nccs3)C2)[C@H](O)OC(C)(C)C)C1 ZINC001177334838 1068416359 /nfs/dbraw/zinc/41/63/59/1068416359.db2.gz BILCWUQQCCAPFO-WGQIFZPCSA-N 1 3 483.635 0.792 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H]2CC(=O)N(c3nccs3)C2)[C@H](O)OC(C)(C)C)C1 ZINC001177334839 1068416474 /nfs/dbraw/zinc/41/64/74/1068416474.db2.gz BILCWUQQCCAPFO-YVDMGYHKSA-N 1 3 483.635 0.792 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CCC(=O)Nc2nncs2)[C@@H](O)OC(C)(C)C)C1 ZINC001177451778 1068423376 /nfs/dbraw/zinc/42/33/76/1068423376.db2.gz ZGHMFDAIFTVZHX-AELFRYFLSA-N 1 3 472.612 0.552 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CCC(=O)Nc2nncs2)[C@H](O)OC(C)(C)C)C1 ZINC001177451779 1068423451 /nfs/dbraw/zinc/42/34/51/1068423451.db2.gz ZGHMFDAIFTVZHX-DPSXKDBOSA-N 1 3 472.612 0.552 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CCC(=O)Nc2nncs2)[C@@H](O)OC(C)(C)C)C1 ZINC001177451780 1068423320 /nfs/dbraw/zinc/42/33/20/1068423320.db2.gz ZGHMFDAIFTVZHX-SVZGUOJNSA-N 1 3 472.612 0.552 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CCC(=O)Nc2nncs2)[C@H](O)OC(C)(C)C)C1 ZINC001177451781 1068423413 /nfs/dbraw/zinc/42/34/13/1068423413.db2.gz ZGHMFDAIFTVZHX-ZGDBRWAVSA-N 1 3 472.612 0.552 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cccnc2)[C@@H](O)OC(C)(C)C)C1 ZINC001177650421 1068435409 /nfs/dbraw/zinc/43/54/09/1068435409.db2.gz NNNCWIYOFXJLMA-LZXZCAIBSA-N 1 3 491.633 0.897 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cccnc2)[C@H](O)OC(C)(C)C)C1 ZINC001177650422 1068435580 /nfs/dbraw/zinc/43/55/80/1068435580.db2.gz NNNCWIYOFXJLMA-QYUDQJNVSA-N 1 3 491.633 0.897 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cccnc2)[C@H](O)OC(C)(C)C)C1 ZINC001177650424 1068435484 /nfs/dbraw/zinc/43/54/84/1068435484.db2.gz NNNCWIYOFXJLMA-RTCDBYBGSA-N 1 3 491.633 0.897 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cccnc2)[C@@H](O)OC(C)(C)C)C1 ZINC001177650427 1068435545 /nfs/dbraw/zinc/43/55/45/1068435545.db2.gz NNNCWIYOFXJLMA-WQJCWRAESA-N 1 3 491.633 0.897 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cc2csc(NC=O)n2)[C@@H](O)OC(C)(C)C)C1 ZINC001178036718 1068449923 /nfs/dbraw/zinc/44/99/23/1068449923.db2.gz DMXWZOQKKBLHGO-HEJKIZRWSA-N 1 3 457.597 0.550 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cc2csc(NC=O)n2)[C@H](O)OC(C)(C)C)C1 ZINC001178036719 1068449946 /nfs/dbraw/zinc/44/99/46/1068449946.db2.gz DMXWZOQKKBLHGO-MZPUCATLSA-N 1 3 457.597 0.550 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cc2csc(NC=O)n2)[C@@H](O)OC(C)(C)C)C1 ZINC001178036720 1068449882 /nfs/dbraw/zinc/44/98/82/1068449882.db2.gz DMXWZOQKKBLHGO-RAUAQOBKSA-N 1 3 457.597 0.550 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cc2csc(NC=O)n2)[C@H](O)OC(C)(C)C)C1 ZINC001178036721 1068449832 /nfs/dbraw/zinc/44/98/32/1068449832.db2.gz DMXWZOQKKBLHGO-UZOXRMHFSA-N 1 3 457.597 0.550 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C2CN(c3cnccn3)C2)[C@@H](O)OC(C)(C)C)C1 ZINC001178097953 1068450611 /nfs/dbraw/zinc/45/06/11/1068450611.db2.gz OTSWTNKNQPXCHI-KUBHLFCOSA-N 1 3 450.584 0.208 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C2CN(c3cnccn3)C2)[C@H](O)OC(C)(C)C)C1 ZINC001178097954 1068450512 /nfs/dbraw/zinc/45/05/12/1068450512.db2.gz OTSWTNKNQPXCHI-QVMOSJDASA-N 1 3 450.584 0.208 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C2CN(c3cnccn3)C2)[C@@H](O)OC(C)(C)C)C1 ZINC001178097955 1068450459 /nfs/dbraw/zinc/45/04/59/1068450459.db2.gz OTSWTNKNQPXCHI-XEIWIBFFSA-N 1 3 450.584 0.208 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C2CN(c3cnccn3)C2)[C@H](O)OC(C)(C)C)C1 ZINC001178097956 1068450534 /nfs/dbraw/zinc/45/05/34/1068450534.db2.gz OTSWTNKNQPXCHI-YPFFTNNCSA-N 1 3 450.584 0.208 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H]2CCCN(c3ccncn3)C2)[C@H](O)OC(C)(C)C)C1 ZINC001178135773 1068452913 /nfs/dbraw/zinc/45/29/13/1068452913.db2.gz AQTSUWCYGVDXRQ-ASBHLXATSA-N 1 3 478.638 0.989 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H]2CCCN(c3ccncn3)C2)[C@@H](O)OC(C)(C)C)C1 ZINC001178135777 1068452961 /nfs/dbraw/zinc/45/29/61/1068452961.db2.gz AQTSUWCYGVDXRQ-CASVBHSNSA-N 1 3 478.638 0.989 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H]2CCCN(c3ccncn3)C2)[C@@H](O)OC(C)(C)C)C1 ZINC001178135778 1068452826 /nfs/dbraw/zinc/45/28/26/1068452826.db2.gz AQTSUWCYGVDXRQ-JNJLEGMLSA-N 1 3 478.638 0.989 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H]2CCCN(c3ccncn3)C2)[C@H](O)OC(C)(C)C)C1 ZINC001178135779 1068452860 /nfs/dbraw/zinc/45/28/60/1068452860.db2.gz AQTSUWCYGVDXRQ-NSOLNADPSA-N 1 3 478.638 0.989 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cn2c3ccccc3n(C)c2=O)[C@@H](O)OC(C)(C)C)C1 ZINC001178793542 1068512499 /nfs/dbraw/zinc/51/24/99/1068512499.db2.gz DTUQPZXQKMJUFV-AUMZIBBMSA-N 1 3 477.606 0.636 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cn2c3ccccc3n(C)c2=O)[C@H](O)OC(C)(C)C)C1 ZINC001178793543 1068512389 /nfs/dbraw/zinc/51/23/89/1068512389.db2.gz DTUQPZXQKMJUFV-LXRFFTKZSA-N 1 3 477.606 0.636 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cn2c3ccccc3n(C)c2=O)[C@@H](O)OC(C)(C)C)C1 ZINC001178793544 1068512476 /nfs/dbraw/zinc/51/24/76/1068512476.db2.gz DTUQPZXQKMJUFV-OHGOKNIBSA-N 1 3 477.606 0.636 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cn2c3ccccc3n(C)c2=O)[C@H](O)OC(C)(C)C)C1 ZINC001178793546 1068512513 /nfs/dbraw/zinc/51/25/13/1068512513.db2.gz DTUQPZXQKMJUFV-WSJMNHPUSA-N 1 3 477.606 0.636 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)COc2ccc(CO)cc2)[C@@H](O)OC(C)(C)C)C1 ZINC001179664156 1068580166 /nfs/dbraw/zinc/58/01/66/1068580166.db2.gz VWJJJFAIWXYIKL-HYTALWEGSA-N 1 3 453.580 0.853 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)COc2ccc(CO)cc2)[C@@H](O)OC(C)(C)C)C1 ZINC001179664157 1068580015 /nfs/dbraw/zinc/58/00/15/1068580015.db2.gz VWJJJFAIWXYIKL-ITJSPEIASA-N 1 3 453.580 0.853 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)COc2ccc(CO)cc2)[C@H](O)OC(C)(C)C)C1 ZINC001179664158 1068580054 /nfs/dbraw/zinc/58/00/54/1068580054.db2.gz VWJJJFAIWXYIKL-OWUOWLPPSA-N 1 3 453.580 0.853 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)COc2ccc(CO)cc2)[C@H](O)OC(C)(C)C)C1 ZINC001179664159 1068580074 /nfs/dbraw/zinc/58/00/74/1068580074.db2.gz VWJJJFAIWXYIKL-WFLKQGPQSA-N 1 3 453.580 0.853 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cc2cccc(S(C)(=O)=O)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001180007982 1068590746 /nfs/dbraw/zinc/59/07/46/1068590746.db2.gz QMSHBETZLBEUGW-HYTALWEGSA-N 1 3 485.647 0.928 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cc2cccc(S(C)(=O)=O)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001180007983 1068590527 /nfs/dbraw/zinc/59/05/27/1068590527.db2.gz QMSHBETZLBEUGW-ITJSPEIASA-N 1 3 485.647 0.928 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cc2cccc(S(C)(=O)=O)c2)[C@H](O)OC(C)(C)C)C1 ZINC001180007984 1068590776 /nfs/dbraw/zinc/59/07/76/1068590776.db2.gz QMSHBETZLBEUGW-OWUOWLPPSA-N 1 3 485.647 0.928 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cc2cccc(S(C)(=O)=O)c2)[C@H](O)OC(C)(C)C)C1 ZINC001180007985 1068590678 /nfs/dbraw/zinc/59/06/78/1068590678.db2.gz QMSHBETZLBEUGW-WFLKQGPQSA-N 1 3 485.647 0.928 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CN2c3ccccc3C(=O)C2=O)[C@@H](O)OC(C)(C)C)C1 ZINC001180054196 1068593140 /nfs/dbraw/zinc/59/31/40/1068593140.db2.gz SENGHXZDWSPZSZ-CPCGTIRGSA-N 1 3 476.574 0.512 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CN2c3ccccc3C(=O)C2=O)[C@H](O)OC(C)(C)C)C1 ZINC001180054201 1068592886 /nfs/dbraw/zinc/59/28/86/1068592886.db2.gz SENGHXZDWSPZSZ-MKGRKIBKSA-N 1 3 476.574 0.512 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CN2c3ccccc3C(=O)C2=O)[C@@H](O)OC(C)(C)C)C1 ZINC001180054202 1068593190 /nfs/dbraw/zinc/59/31/90/1068593190.db2.gz SENGHXZDWSPZSZ-XYVQXMHMSA-N 1 3 476.574 0.512 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CN2c3ccccc3C(=O)C2=O)[C@H](O)OC(C)(C)C)C1 ZINC001180054203 1068592998 /nfs/dbraw/zinc/59/29/98/1068592998.db2.gz SENGHXZDWSPZSZ-ZITPOXAZSA-N 1 3 476.574 0.512 20 0 JCADHO COC(=O)[C@H](CCCC[NH3+])N(C(=O)CCN1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC001180613378 1068623536 /nfs/dbraw/zinc/62/35/36/1068623536.db2.gz QHYZROJFAJZTOT-FQEVSTJZSA-N 1 3 496.630 0.770 20 0 JCADHO CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)CN(C)C1CCCC1)C(N)=O ZINC001180630476 1068629073 /nfs/dbraw/zinc/62/90/73/1068629073.db2.gz KYUWYRDGXUEUCG-ZJOUEHCJSA-N 1 3 480.654 0.092 20 0 JCADHO CC(=O)N1CCC(CC(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])CC1 ZINC001180657946 1068631080 /nfs/dbraw/zinc/63/10/80/1068631080.db2.gz YPYQHHUCEBSGOQ-PAPPXSOASA-N 1 3 456.628 0.931 20 0 JCADHO CC(=O)N1CCC(CC(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])CC1 ZINC001180657949 1068631173 /nfs/dbraw/zinc/63/11/73/1068631173.db2.gz YPYQHHUCEBSGOQ-TZWCSUAMSA-N 1 3 456.628 0.931 20 0 JCADHO CC(=O)N1CCC(CC(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])CC1 ZINC001180657950 1068631237 /nfs/dbraw/zinc/63/12/37/1068631237.db2.gz YPYQHHUCEBSGOQ-WODKUCBQSA-N 1 3 456.628 0.931 20 0 JCADHO CC(=O)N1CCC(CC(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])CC1 ZINC001180657952 1068631192 /nfs/dbraw/zinc/63/11/92/1068631192.db2.gz YPYQHHUCEBSGOQ-YOWRRBNZSA-N 1 3 456.628 0.931 20 0 JCADHO COC[C@H](NC(=O)OC(C)(C)C)C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001180789654 1068635419 /nfs/dbraw/zinc/63/54/19/1068635419.db2.gz SHZCTVLEKYCTEB-FULAYSDLSA-N 1 3 490.642 0.822 20 0 JCADHO COC[C@H](NC(=O)OC(C)(C)C)C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001180789655 1068635307 /nfs/dbraw/zinc/63/53/07/1068635307.db2.gz SHZCTVLEKYCTEB-PERWAPDVSA-N 1 3 490.642 0.822 20 0 JCADHO COC[C@H](NC(=O)OC(C)(C)C)C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001180789656 1068635358 /nfs/dbraw/zinc/63/53/58/1068635358.db2.gz SHZCTVLEKYCTEB-PPQMTQGISA-N 1 3 490.642 0.822 20 0 JCADHO COC[C@H](NC(=O)OC(C)(C)C)C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001180789657 1068635333 /nfs/dbraw/zinc/63/53/33/1068635333.db2.gz SHZCTVLEKYCTEB-PVTIXZGBSA-N 1 3 490.642 0.822 20 0 JCADHO COc1ccc(C(=O)NCC(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])cc1 ZINC001180808917 1068644683 /nfs/dbraw/zinc/64/46/83/1068644683.db2.gz NCKIMEOKDVUZFY-SSNFMEOTSA-N 1 3 480.606 0.721 20 0 JCADHO COc1ccc(C(=O)NCC(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])cc1 ZINC001180808918 1068644615 /nfs/dbraw/zinc/64/46/15/1068644615.db2.gz NCKIMEOKDVUZFY-TYGFHTFFSA-N 1 3 480.606 0.721 20 0 JCADHO COc1ccc(C(=O)NCC(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])cc1 ZINC001180808919 1068644638 /nfs/dbraw/zinc/64/46/38/1068644638.db2.gz NCKIMEOKDVUZFY-UGKDEMOMSA-N 1 3 480.606 0.721 20 0 JCADHO COc1ccc(C(=O)NCC(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])cc1 ZINC001180808920 1068644581 /nfs/dbraw/zinc/64/45/81/1068644581.db2.gz NCKIMEOKDVUZFY-XYCGUBGESA-N 1 3 480.606 0.721 20 0 JCADHO CC(=O)N1[C@@H](C(=O)N(CC[NH3+])S(C)(=O)=O)CSC12CCN(Cc1ccccc1)CC2 ZINC001180818635 1068645111 /nfs/dbraw/zinc/64/51/11/1068645111.db2.gz DNNQUDPJNIIUSR-GOSISDBHSA-N 1 3 454.618 0.690 20 0 JCADHO CC(=O)N1[C@H](C(=O)N(CC[NH3+])S(C)(=O)=O)CSC12CCN(Cc1ccccc1)CC2 ZINC001180818636 1068645083 /nfs/dbraw/zinc/64/50/83/1068645083.db2.gz DNNQUDPJNIIUSR-SFHVURJKSA-N 1 3 454.618 0.690 20 0 JCADHO CC(=O)N1[C@H](C(=O)NCCN(CC[NH3+])N(O)N=O)CSC12CCN(Cc1ccccc1)CC2 ZINC001180820938 1068640320 /nfs/dbraw/zinc/64/03/20/1068640320.db2.gz BXMSEKSHXRQICN-IBGZPJMESA-N 1 3 479.607 0.607 20 0 JCADHO CC(=O)N1[C@@H](C(=O)NCCN(CC[NH3+])N(O)N=O)CSC12CCN(Cc1ccccc1)CC2 ZINC001180820946 1068640407 /nfs/dbraw/zinc/64/04/07/1068640407.db2.gz BXMSEKSHXRQICN-LJQANCHMSA-N 1 3 479.607 0.607 20 0 JCADHO CC(=O)N[C@H](CC(F)(F)F)C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001181342767 1068680615 /nfs/dbraw/zinc/68/06/15/1068680615.db2.gz ZRGZDEHOUSHBIS-JLGBXGMVSA-N 1 3 470.533 0.739 20 0 JCADHO CC(=O)N[C@H](CC(F)(F)F)C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001181342771 1068680732 /nfs/dbraw/zinc/68/07/32/1068680732.db2.gz ZRGZDEHOUSHBIS-KZASZHMNSA-N 1 3 470.533 0.739 20 0 JCADHO CC(=O)N[C@H](CC(F)(F)F)C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001181342773 1068680501 /nfs/dbraw/zinc/68/05/01/1068680501.db2.gz ZRGZDEHOUSHBIS-LGYSWQCXSA-N 1 3 470.533 0.739 20 0 JCADHO CC(=O)N[C@H](CC(F)(F)F)C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001181342776 1068680692 /nfs/dbraw/zinc/68/06/92/1068680692.db2.gz ZRGZDEHOUSHBIS-RYPZSOQESA-N 1 3 470.533 0.739 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C2(NC(=O)OC(C)(C)C)COC2)[C@H](O)OC(C)(C)C)C1 ZINC001181520352 1068702749 /nfs/dbraw/zinc/70/27/49/1068702749.db2.gz MEGOHWFASWUKFM-DRCYAFTPSA-N 1 3 488.626 0.576 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C2(NC(=O)OC(C)(C)C)COC2)[C@@H](O)OC(C)(C)C)C1 ZINC001181520353 1068702612 /nfs/dbraw/zinc/70/26/12/1068702612.db2.gz MEGOHWFASWUKFM-LLYLOPHFSA-N 1 3 488.626 0.576 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C2(NC(=O)OC(C)(C)C)COC2)[C@H](O)OC(C)(C)C)C1 ZINC001181520354 1068702595 /nfs/dbraw/zinc/70/25/95/1068702595.db2.gz MEGOHWFASWUKFM-RXBWTVHKSA-N 1 3 488.626 0.576 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C2(NC(=O)OC(C)(C)C)COC2)[C@@H](O)OC(C)(C)C)C1 ZINC001181520355 1068702569 /nfs/dbraw/zinc/70/25/69/1068702569.db2.gz MEGOHWFASWUKFM-ZTTBQOKTSA-N 1 3 488.626 0.576 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CC2CCS(=O)(=O)CC2)[C@@H](O)OC(C)(C)C)C1 ZINC001181547094 1068701212 /nfs/dbraw/zinc/70/12/12/1068701212.db2.gz XPWRTOLSOUJQGE-CAVMOMJPSA-N 1 3 463.641 0.497 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CC2CCS(=O)(=O)CC2)[C@H](O)OC(C)(C)C)C1 ZINC001181547095 1068701064 /nfs/dbraw/zinc/70/10/64/1068701064.db2.gz XPWRTOLSOUJQGE-HROONELDSA-N 1 3 463.641 0.497 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CC2CCS(=O)(=O)CC2)[C@@H](O)OC(C)(C)C)C1 ZINC001181547096 1068700997 /nfs/dbraw/zinc/70/09/97/1068700997.db2.gz XPWRTOLSOUJQGE-TXTPUJOMSA-N 1 3 463.641 0.497 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CC2CCS(=O)(=O)CC2)[C@H](O)OC(C)(C)C)C1 ZINC001181547097 1068701022 /nfs/dbraw/zinc/70/10/22/1068701022.db2.gz XPWRTOLSOUJQGE-VDWQKOAOSA-N 1 3 463.641 0.497 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cn2nc(Cl)ccc2=O)[C@@H](O)OC(C)(C)C)C1 ZINC001181895020 1068717574 /nfs/dbraw/zinc/71/75/74/1068717574.db2.gz LQPHTAPAQITEFA-IEVKOWOJSA-N 1 3 459.975 0.192 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cn2nc(Cl)ccc2=O)[C@H](O)OC(C)(C)C)C1 ZINC001181895021 1068717558 /nfs/dbraw/zinc/71/75/58/1068717558.db2.gz LQPHTAPAQITEFA-JCNUMZABSA-N 1 3 459.975 0.192 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cn2nc(Cl)ccc2=O)[C@@H](O)OC(C)(C)C)C1 ZINC001181895022 1068717522 /nfs/dbraw/zinc/71/75/22/1068717522.db2.gz LQPHTAPAQITEFA-JELDOXETSA-N 1 3 459.975 0.192 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cn2nc(Cl)ccc2=O)[C@H](O)OC(C)(C)C)C1 ZINC001181895023 1068717395 /nfs/dbraw/zinc/71/73/95/1068717395.db2.gz LQPHTAPAQITEFA-PRRIXCOJSA-N 1 3 459.975 0.192 20 0 JCADHO C[C@@H](O)[C@H](NC(=O)c1ccccc1)C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001182192953 1068738926 /nfs/dbraw/zinc/73/89/26/1068738926.db2.gz REPUJESGGSGOKF-MZUNOGLUSA-N 1 3 494.633 0.461 20 0 JCADHO C[C@@H](O)[C@H](NC(=O)c1ccccc1)C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001182192954 1068738876 /nfs/dbraw/zinc/73/88/76/1068738876.db2.gz REPUJESGGSGOKF-OUKIMGTNSA-N 1 3 494.633 0.461 20 0 JCADHO C[C@@H](O)[C@H](NC(=O)c1ccccc1)C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001182192955 1068738892 /nfs/dbraw/zinc/73/88/92/1068738892.db2.gz REPUJESGGSGOKF-RAHMXSABSA-N 1 3 494.633 0.461 20 0 JCADHO C[C@@H](O)[C@H](NC(=O)c1ccccc1)C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001182192956 1068738803 /nfs/dbraw/zinc/73/88/03/1068738803.db2.gz REPUJESGGSGOKF-UXKNIRIASA-N 1 3 494.633 0.461 20 0 JCADHO CC(=O)O[C@H]1CO[C@H](C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])S1 ZINC001182207246 1068739629 /nfs/dbraw/zinc/73/96/29/1068739629.db2.gz AGRHSVVWHCKXER-GTTLQXADSA-N 1 3 463.597 0.261 20 0 JCADHO CC(=O)O[C@H]1CO[C@H](C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])S1 ZINC001182207247 1068739457 /nfs/dbraw/zinc/73/94/57/1068739457.db2.gz AGRHSVVWHCKXER-IIYJRBSRSA-N 1 3 463.597 0.261 20 0 JCADHO CC(=O)O[C@H]1CO[C@H](C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])S1 ZINC001182207248 1068739716 /nfs/dbraw/zinc/73/97/16/1068739716.db2.gz AGRHSVVWHCKXER-NKJPCILVSA-N 1 3 463.597 0.261 20 0 JCADHO CC(=O)O[C@H]1CO[C@H](C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])S1 ZINC001182207249 1068739469 /nfs/dbraw/zinc/73/94/69/1068739469.db2.gz AGRHSVVWHCKXER-SPHXVARUSA-N 1 3 463.597 0.261 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H]2CC(=O)N(CC3CC3)C2)[C@@H](O)OC(C)(C)C)C1 ZINC001182464458 1068753262 /nfs/dbraw/zinc/75/32/62/1068753262.db2.gz YNTHUOBZFKAFAM-AAROELKGSA-N 1 3 454.612 0.541 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H]2CC(=O)N(CC3CC3)C2)[C@H](O)OC(C)(C)C)C1 ZINC001182464459 1068753298 /nfs/dbraw/zinc/75/32/98/1068753298.db2.gz YNTHUOBZFKAFAM-IGYJEYDGSA-N 1 3 454.612 0.541 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H]2CC(=O)N(CC3CC3)C2)[C@H](O)OC(C)(C)C)C1 ZINC001182464460 1068753526 /nfs/dbraw/zinc/75/35/26/1068753526.db2.gz YNTHUOBZFKAFAM-YOQUCBGHSA-N 1 3 454.612 0.541 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H]2CC(=O)N(CC3CC3)C2)[C@@H](O)OC(C)(C)C)C1 ZINC001182464463 1068753350 /nfs/dbraw/zinc/75/33/50/1068753350.db2.gz YNTHUOBZFKAFAM-YRFUIESQSA-N 1 3 454.612 0.541 20 0 JCADHO Cn1c2ccc(NC(=O)CCC(=O)NC3CCN(C4CC[NH+](C)CC4)CC3)nc2n(C)c1=O ZINC001182511362 1068755141 /nfs/dbraw/zinc/75/51/41/1068755141.db2.gz XOXYPWZXEKFTHF-UHFFFAOYSA-N 1 3 457.579 0.666 20 0 JCADHO CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1CC1CC1)C(N)=O ZINC001182561495 1068761536 /nfs/dbraw/zinc/76/15/36/1068761536.db2.gz VBBHXCKGVAVWQG-TUFLPTIASA-N 1 3 492.665 0.092 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H](O)CNC(=O)OC(C)(C)C)[C@H](O)OC(C)(C)C)C1 ZINC001182633208 1068767036 /nfs/dbraw/zinc/76/70/36/1068767036.db2.gz CWUKWTVFQXNBOP-CLTKYUOCSA-N 1 3 476.615 0.168 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H](O)CNC(=O)OC(C)(C)C)[C@H](O)OC(C)(C)C)C1 ZINC001182633209 1068766768 /nfs/dbraw/zinc/76/67/68/1068766768.db2.gz CWUKWTVFQXNBOP-JNPGCMDYSA-N 1 3 476.615 0.168 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H](O)CNC(=O)OC(C)(C)C)[C@@H](O)OC(C)(C)C)C1 ZINC001182633210 1068766929 /nfs/dbraw/zinc/76/69/29/1068766929.db2.gz CWUKWTVFQXNBOP-QXKNQTRRSA-N 1 3 476.615 0.168 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H](O)CNC(=O)OC(C)(C)C)[C@@H](O)OC(C)(C)C)C1 ZINC001182633211 1068766907 /nfs/dbraw/zinc/76/69/07/1068766907.db2.gz CWUKWTVFQXNBOP-UIOXSIJVSA-N 1 3 476.615 0.168 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H](O)c2ccc3c(c2)CCO3)[C@H](O)OC(C)(C)C)C1 ZINC001182666148 1068768667 /nfs/dbraw/zinc/76/86/67/1068768667.db2.gz SWXQVPJSSFAMBT-FGTUGLJFSA-N 1 3 465.591 0.951 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H](O)c2ccc3c(c2)CCO3)[C@H](O)OC(C)(C)C)C1 ZINC001182666149 1068768717 /nfs/dbraw/zinc/76/87/17/1068768717.db2.gz SWXQVPJSSFAMBT-GFAPJGNTSA-N 1 3 465.591 0.951 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H](O)c2ccc3c(c2)CCO3)[C@@H](O)OC(C)(C)C)C1 ZINC001182666150 1068768739 /nfs/dbraw/zinc/76/87/39/1068768739.db2.gz SWXQVPJSSFAMBT-LUILYBRESA-N 1 3 465.591 0.951 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H](O)c2ccc3c(c2)CCO3)[C@@H](O)OC(C)(C)C)C1 ZINC001182666151 1068768640 /nfs/dbraw/zinc/76/86/40/1068768640.db2.gz SWXQVPJSSFAMBT-NYWMURRFSA-N 1 3 465.591 0.951 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C[C@@H](CO)NC(=O)OC(C)(C)C)[C@@H](O)OC(C)(C)C)C1 ZINC001182696087 1068772316 /nfs/dbraw/zinc/77/23/16/1068772316.db2.gz PZKFEYJRKKSVLQ-GAKQYBQZSA-N 1 3 490.642 0.558 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C[C@@H](CO)NC(=O)OC(C)(C)C)[C@@H](O)OC(C)(C)C)C1 ZINC001182696091 1068772238 /nfs/dbraw/zinc/77/22/38/1068772238.db2.gz PZKFEYJRKKSVLQ-MNIZTNQSSA-N 1 3 490.642 0.558 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C[C@@H](CO)NC(=O)OC(C)(C)C)[C@H](O)OC(C)(C)C)C1 ZINC001182696094 1068772426 /nfs/dbraw/zinc/77/24/26/1068772426.db2.gz PZKFEYJRKKSVLQ-ODGNUVPMSA-N 1 3 490.642 0.558 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C[C@@H](CO)NC(=O)OC(C)(C)C)[C@H](O)OC(C)(C)C)C1 ZINC001182696097 1068772329 /nfs/dbraw/zinc/77/23/29/1068772329.db2.gz PZKFEYJRKKSVLQ-TWTKXFDXSA-N 1 3 490.642 0.558 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cn2c(=O)cnc3ccccc32)[C@H](O)OC(C)(C)C)C1 ZINC001182945979 1068787287 /nfs/dbraw/zinc/78/72/87/1068787287.db2.gz VBVXBVZZXIDMLL-DBLFKTEFSA-N 1 3 475.590 0.692 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cn2c(=O)cnc3ccccc32)[C@@H](O)OC(C)(C)C)C1 ZINC001182945980 1068787217 /nfs/dbraw/zinc/78/72/17/1068787217.db2.gz VBVXBVZZXIDMLL-DIXAESKUSA-N 1 3 475.590 0.692 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cn2c(=O)cnc3ccccc32)[C@@H](O)OC(C)(C)C)C1 ZINC001182945981 1068787174 /nfs/dbraw/zinc/78/71/74/1068787174.db2.gz VBVXBVZZXIDMLL-FVIINJQBSA-N 1 3 475.590 0.692 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)Cn2c(=O)cnc3ccccc32)[C@H](O)OC(C)(C)C)C1 ZINC001182945982 1068787642 /nfs/dbraw/zinc/78/76/42/1068787642.db2.gz VBVXBVZZXIDMLL-VYVQGQJTSA-N 1 3 475.590 0.692 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H](CO)N(C)C(=O)OC(C)(C)C)[C@@H](O)OC(C)(C)C)C1 ZINC001182952679 1068789461 /nfs/dbraw/zinc/78/94/61/1068789461.db2.gz WLEIBYGQMOAQSA-FULAYSDLSA-N 1 3 490.642 0.510 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H](CO)N(C)C(=O)OC(C)(C)C)[C@@H](O)OC(C)(C)C)C1 ZINC001182952680 1068789196 /nfs/dbraw/zinc/78/91/96/1068789196.db2.gz WLEIBYGQMOAQSA-PERWAPDVSA-N 1 3 490.642 0.510 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H](CO)N(C)C(=O)OC(C)(C)C)[C@H](O)OC(C)(C)C)C1 ZINC001182952681 1068789429 /nfs/dbraw/zinc/78/94/29/1068789429.db2.gz WLEIBYGQMOAQSA-PPQMTQGISA-N 1 3 490.642 0.510 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H](CO)N(C)C(=O)OC(C)(C)C)[C@H](O)OC(C)(C)C)C1 ZINC001182952682 1068789212 /nfs/dbraw/zinc/78/92/12/1068789212.db2.gz WLEIBYGQMOAQSA-PVTIXZGBSA-N 1 3 490.642 0.510 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CNC(=O)c2ccc(O)cc2)[C@@H](O)OC(C)(C)C)C1 ZINC001182974728 1068796215 /nfs/dbraw/zinc/79/62/15/1068796215.db2.gz NORSHVWBYQTPHY-AHIJYVNXSA-N 1 3 466.579 0.418 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CNC(=O)c2ccc(O)cc2)[C@@H](O)OC(C)(C)C)C1 ZINC001182974729 1068796534 /nfs/dbraw/zinc/79/65/34/1068796534.db2.gz NORSHVWBYQTPHY-NIDCRGGTSA-N 1 3 466.579 0.418 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CNC(=O)c2ccc(O)cc2)[C@H](O)OC(C)(C)C)C1 ZINC001182974730 1068796233 /nfs/dbraw/zinc/79/62/33/1068796233.db2.gz NORSHVWBYQTPHY-SUWURHHDSA-N 1 3 466.579 0.418 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)CNC(=O)c2ccc(O)cc2)[C@H](O)OC(C)(C)C)C1 ZINC001182974731 1068796254 /nfs/dbraw/zinc/79/62/54/1068796254.db2.gz NORSHVWBYQTPHY-ZUGKTHCQSA-N 1 3 466.579 0.418 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C2(C)CCS(=O)(=O)CC2)[C@H](O)OC(C)(C)C)C1 ZINC001183663243 1068867394 /nfs/dbraw/zinc/86/73/94/1068867394.db2.gz HIQZJIKEHLLMSO-BRFLTPSNSA-N 1 3 463.641 0.497 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C2(C)CCS(=O)(=O)CC2)[C@@H](O)OC(C)(C)C)C1 ZINC001183663245 1068867646 /nfs/dbraw/zinc/86/76/46/1068867646.db2.gz HIQZJIKEHLLMSO-CWLGOENISA-N 1 3 463.641 0.497 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C2(C)CCS(=O)(=O)CC2)[C@@H](O)OC(C)(C)C)C1 ZINC001183663246 1068867666 /nfs/dbraw/zinc/86/76/66/1068867666.db2.gz HIQZJIKEHLLMSO-WSRJKRBPSA-N 1 3 463.641 0.497 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)C2(C)CCS(=O)(=O)CC2)[C@H](O)OC(C)(C)C)C1 ZINC001183663247 1068867370 /nfs/dbraw/zinc/86/73/70/1068867370.db2.gz HIQZJIKEHLLMSO-YTGMWSOZSA-N 1 3 463.641 0.497 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H](O)Cc2ccc(O)cc2)[C@@H](O)OC(C)(C)C)C1 ZINC001183905904 1068892091 /nfs/dbraw/zinc/89/20/91/1068892091.db2.gz DHZSEJUHHGOWJU-BMANRZPWSA-N 1 3 453.580 0.591 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H](O)Cc2ccc(O)cc2)[C@@H](O)OC(C)(C)C)C1 ZINC001183905914 1068892302 /nfs/dbraw/zinc/89/23/02/1068892302.db2.gz DHZSEJUHHGOWJU-KDEXFGIFSA-N 1 3 453.580 0.591 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H](O)Cc2ccc(O)cc2)[C@H](O)OC(C)(C)C)C1 ZINC001183905923 1068892336 /nfs/dbraw/zinc/89/23/36/1068892336.db2.gz DHZSEJUHHGOWJU-ODDPDQQYSA-N 1 3 453.580 0.591 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@@H](O)Cc2ccc(O)cc2)[C@H](O)OC(C)(C)C)C1 ZINC001183905930 1068892201 /nfs/dbraw/zinc/89/22/01/1068892201.db2.gz DHZSEJUHHGOWJU-ZGTLBKCESA-N 1 3 453.580 0.591 20 0 JCADHO CC(=O)N[C@H](C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+])[C@@H](C)OC(C)(C)C ZINC001183961587 1068895123 /nfs/dbraw/zinc/89/51/23/1068895123.db2.gz CBUZXAMKNASAMB-FOHPVRGUSA-N 1 3 488.670 0.990 20 0 JCADHO CC(=O)N[C@H](C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+])[C@@H](C)OC(C)(C)C ZINC001183961588 1068895702 /nfs/dbraw/zinc/89/57/02/1068895702.db2.gz CBUZXAMKNASAMB-NKFFDXDJSA-N 1 3 488.670 0.990 20 0 JCADHO CC(=O)N[C@H](C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+])[C@@H](C)OC(C)(C)C ZINC001183961589 1068895919 /nfs/dbraw/zinc/89/59/19/1068895919.db2.gz CBUZXAMKNASAMB-VDMMPZFASA-N 1 3 488.670 0.990 20 0 JCADHO CC(=O)N[C@H](C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+])[C@@H](C)OC(C)(C)C ZINC001183961590 1068895888 /nfs/dbraw/zinc/89/58/88/1068895888.db2.gz CBUZXAMKNASAMB-VGUQMQQZSA-N 1 3 488.670 0.990 20 0 JCADHO CO[C@@H](CNC(=O)OC(C)(C)C)C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001184181269 1068907891 /nfs/dbraw/zinc/90/78/91/1068907891.db2.gz MSDYHYRDVRBXPN-FULAYSDLSA-N 1 3 490.642 0.822 20 0 JCADHO CO[C@@H](CNC(=O)OC(C)(C)C)C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001184181270 1068907776 /nfs/dbraw/zinc/90/77/76/1068907776.db2.gz MSDYHYRDVRBXPN-PERWAPDVSA-N 1 3 490.642 0.822 20 0 JCADHO CO[C@@H](CNC(=O)OC(C)(C)C)C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001184181271 1068907843 /nfs/dbraw/zinc/90/78/43/1068907843.db2.gz MSDYHYRDVRBXPN-PPQMTQGISA-N 1 3 490.642 0.822 20 0 JCADHO CO[C@@H](CNC(=O)OC(C)(C)C)C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001184181272 1068907749 /nfs/dbraw/zinc/90/77/49/1068907749.db2.gz MSDYHYRDVRBXPN-PVTIXZGBSA-N 1 3 490.642 0.822 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H](CO)N(C)Cc2ccccc2)[C@@H](O)OC(C)(C)C)C1 ZINC001185241036 1068965799 /nfs/dbraw/zinc/96/57/99/1068965799.db2.gz PMCKULLCOLIFHC-AZBUITMMSA-N 1 3 480.650 0.775 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H](CO)N(C)Cc2ccccc2)[C@H](O)OC(C)(C)C)C1 ZINC001185241043 1068966620 /nfs/dbraw/zinc/96/66/20/1068966620.db2.gz PMCKULLCOLIFHC-JFKSFQQQSA-N 1 3 480.650 0.775 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H](CO)N(C)Cc2ccccc2)[C@H](O)OC(C)(C)C)C1 ZINC001185241045 1068966811 /nfs/dbraw/zinc/96/68/11/1068966811.db2.gz PMCKULLCOLIFHC-JSFPSQRZSA-N 1 3 480.650 0.775 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)[C@H](CO)N(C)Cc2ccccc2)[C@@H](O)OC(C)(C)C)C1 ZINC001185241046 1068966345 /nfs/dbraw/zinc/96/63/45/1068966345.db2.gz PMCKULLCOLIFHC-KESUXUJOSA-N 1 3 480.650 0.775 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(OCC(N)=O)cc2)[C@H](O)OC(C)(C)C)C1 ZINC001186070782 1069066808 /nfs/dbraw/zinc/06/68/08/1069066808.db2.gz BVUNWJBQBIAGNN-IDMBKMDTSA-N 1 3 466.579 0.460 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(OCC(N)=O)cc2)[C@@H](O)OC(C)(C)C)C1 ZINC001186070785 1069066905 /nfs/dbraw/zinc/06/69/05/1069066905.db2.gz BVUNWJBQBIAGNN-IJSRONBGSA-N 1 3 466.579 0.460 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(OCC(N)=O)cc2)[C@H](O)OC(C)(C)C)C1 ZINC001186070786 1069066924 /nfs/dbraw/zinc/06/69/24/1069066924.db2.gz BVUNWJBQBIAGNN-MFYHKTHDSA-N 1 3 466.579 0.460 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(OCC(N)=O)cc2)[C@@H](O)OC(C)(C)C)C1 ZINC001186070787 1069066891 /nfs/dbraw/zinc/06/68/91/1069066891.db2.gz BVUNWJBQBIAGNN-NXYLTKOQSA-N 1 3 466.579 0.460 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cccc(-n3cnnn3)c2)[C@H](O)OC(C)(C)C)C1 ZINC001186981756 1069212992 /nfs/dbraw/zinc/21/29/92/1069212992.db2.gz BRKRSAPGRJGSFO-QLAGNHFFSA-N 1 3 461.567 0.572 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cccc(-n3cnnn3)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001186981758 1069212978 /nfs/dbraw/zinc/21/29/78/1069212978.db2.gz BRKRSAPGRJGSFO-RFCWIEKVSA-N 1 3 461.567 0.572 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cccc(-n3cnnn3)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001186981761 1069213313 /nfs/dbraw/zinc/21/33/13/1069213313.db2.gz BRKRSAPGRJGSFO-UPNGQEOPSA-N 1 3 461.567 0.572 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cccc(-n3cnnn3)c2)[C@H](O)OC(C)(C)C)C1 ZINC001186981763 1069213245 /nfs/dbraw/zinc/21/32/45/1069213245.db2.gz BRKRSAPGRJGSFO-VZLDODMLSA-N 1 3 461.567 0.572 20 0 JCADHO C[NH+](C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccccc2-c2nn[n-]n2)[C@@H](O)OC(C)(C)C)C1 ZINC001187007391 1069213129 /nfs/dbraw/zinc/21/31/29/1069213129.db2.gz AXDRDBPZMLMJIJ-AKGURLEQSA-N 1 3 461.567 0.776 20 0 JCADHO C[NH+](C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccccc2-c2nn[n-]n2)[C@H](O)OC(C)(C)C)C1 ZINC001187007393 1069213101 /nfs/dbraw/zinc/21/31/01/1069213101.db2.gz AXDRDBPZMLMJIJ-IGRMENKKSA-N 1 3 461.567 0.776 20 0 JCADHO C[NH+](C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccccc2-c2nn[n-]n2)[C@H](O)OC(C)(C)C)C1 ZINC001187007396 1069213054 /nfs/dbraw/zinc/21/30/54/1069213054.db2.gz AXDRDBPZMLMJIJ-VZNVAGQMSA-N 1 3 461.567 0.776 20 0 JCADHO C[NH+](C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccccc2-c2nn[n-]n2)[C@@H](O)OC(C)(C)C)C1 ZINC001187007397 1069213939 /nfs/dbraw/zinc/21/39/39/1069213939.db2.gz AXDRDBPZMLMJIJ-YIEVPWHZSA-N 1 3 461.567 0.776 20 0 JCADHO COc1cccc(OC)c1NC(=O)C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001187492423 1069237548 /nfs/dbraw/zinc/23/75/48/1069237548.db2.gz MTQINWPFPXXIGB-CMDYMHQNSA-N 1 3 496.605 0.938 20 0 JCADHO COc1cccc(OC)c1NC(=O)C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001187492425 1069237595 /nfs/dbraw/zinc/23/75/95/1069237595.db2.gz MTQINWPFPXXIGB-DPRMMBOFSA-N 1 3 496.605 0.938 20 0 JCADHO COc1cccc(OC)c1NC(=O)C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001187492426 1069237387 /nfs/dbraw/zinc/23/73/87/1069237387.db2.gz MTQINWPFPXXIGB-KRENBRAMSA-N 1 3 496.605 0.938 20 0 JCADHO COc1cccc(OC)c1NC(=O)C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001187492429 1069237363 /nfs/dbraw/zinc/23/73/63/1069237363.db2.gz MTQINWPFPXXIGB-ONFFAODMSA-N 1 3 496.605 0.938 20 0 JCADHO CNS(=O)(=O)c1ccc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])cc1 ZINC001188126304 1069266566 /nfs/dbraw/zinc/26/65/66/1069266566.db2.gz QWIGXQBLHPXQOA-QLAGNHFFSA-N 1 3 486.635 0.504 20 0 JCADHO CNS(=O)(=O)c1ccc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])cc1 ZINC001188126305 1069266619 /nfs/dbraw/zinc/26/66/19/1069266619.db2.gz QWIGXQBLHPXQOA-RFCWIEKVSA-N 1 3 486.635 0.504 20 0 JCADHO CNS(=O)(=O)c1ccc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])cc1 ZINC001188126306 1069266521 /nfs/dbraw/zinc/26/65/21/1069266521.db2.gz QWIGXQBLHPXQOA-UPNGQEOPSA-N 1 3 486.635 0.504 20 0 JCADHO CNS(=O)(=O)c1ccc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])cc1 ZINC001188126307 1069266341 /nfs/dbraw/zinc/26/63/41/1069266341.db2.gz QWIGXQBLHPXQOA-VZLDODMLSA-N 1 3 486.635 0.504 20 0 JCADHO CN1CCN(Cc2ccccc2C(=O)N2CCC3(CC2)C(=O)N(CC[NH+](C)C)CCN3C)CC1 ZINC001188347457 1069272244 /nfs/dbraw/zinc/27/22/44/1069272244.db2.gz ULCCLYFQXSDMKL-UHFFFAOYSA-N 1 3 470.662 0.744 20 0 JCADHO CN1CC[NH+](C2CCN(C3CCN(S(=O)(=O)c4ccc(N5CCOCC5)nc4)CC3)CC2)CC1 ZINC001188513775 1069287192 /nfs/dbraw/zinc/28/71/92/1069287192.db2.gz DTCDVIPIUMNRMN-UHFFFAOYSA-N 1 3 492.690 0.783 20 0 JCADHO COc1cc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])c(OC)nn1 ZINC001189078396 1069304916 /nfs/dbraw/zinc/30/49/16/1069304916.db2.gz LANUZSKQZPJXAH-CCFAYGBDSA-N 1 3 455.556 0.403 20 0 JCADHO COc1cc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])c(OC)nn1 ZINC001189078397 1069304706 /nfs/dbraw/zinc/30/47/06/1069304706.db2.gz LANUZSKQZPJXAH-DJHSJPGBSA-N 1 3 455.556 0.403 20 0 JCADHO COc1cc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])c(OC)nn1 ZINC001189078398 1069304879 /nfs/dbraw/zinc/30/48/79/1069304879.db2.gz LANUZSKQZPJXAH-OFCPICINSA-N 1 3 455.556 0.403 20 0 JCADHO COc1cc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])c(OC)nn1 ZINC001189078399 1069304594 /nfs/dbraw/zinc/30/45/94/1069304594.db2.gz LANUZSKQZPJXAH-SPFDICEISA-N 1 3 455.556 0.403 20 0 JCADHO COc1cc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])nc(OC)n1 ZINC001189101412 1069305860 /nfs/dbraw/zinc/30/58/60/1069305860.db2.gz KBRQHZXZVBHFCJ-APMGSMSJSA-N 1 3 455.556 0.403 20 0 JCADHO COc1cc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])nc(OC)n1 ZINC001189101413 1069305954 /nfs/dbraw/zinc/30/59/54/1069305954.db2.gz KBRQHZXZVBHFCJ-DEUJUYIBSA-N 1 3 455.556 0.403 20 0 JCADHO COc1cc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])nc(OC)n1 ZINC001189101414 1069305801 /nfs/dbraw/zinc/30/58/01/1069305801.db2.gz KBRQHZXZVBHFCJ-HQSJTRQHSA-N 1 3 455.556 0.403 20 0 JCADHO COc1cc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])nc(OC)n1 ZINC001189101415 1069305687 /nfs/dbraw/zinc/30/56/87/1069305687.db2.gz KBRQHZXZVBHFCJ-QUHAATSUSA-N 1 3 455.556 0.403 20 0 JCADHO COc1cc(OC)nc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])n1 ZINC001189236270 1069310727 /nfs/dbraw/zinc/31/07/27/1069310727.db2.gz KJPNQRMPMYICMR-CPURWIDISA-N 1 3 455.556 0.403 20 0 JCADHO COc1cc(OC)nc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])n1 ZINC001189236273 1069310998 /nfs/dbraw/zinc/31/09/98/1069310998.db2.gz KJPNQRMPMYICMR-IWKSQIJYSA-N 1 3 455.556 0.403 20 0 JCADHO COc1cc(OC)nc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])n1 ZINC001189236275 1069310670 /nfs/dbraw/zinc/31/06/70/1069310670.db2.gz KJPNQRMPMYICMR-JLKKKZCISA-N 1 3 455.556 0.403 20 0 JCADHO COc1cc(OC)nc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])n1 ZINC001189236277 1069310769 /nfs/dbraw/zinc/31/07/69/1069310769.db2.gz KJPNQRMPMYICMR-VVSCIJQASA-N 1 3 455.556 0.403 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(N3CCOCC3)nc2)[C@H](O)OC(C)(C)C)C1 ZINC001189393694 1069317589 /nfs/dbraw/zinc/31/75/89/1069317589.db2.gz DRBFPWSNFHKYTL-FMKPBVRQSA-N 1 3 480.610 0.222 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(N3CCOCC3)nc2)[C@@H](O)OC(C)(C)C)C1 ZINC001189393696 1069317464 /nfs/dbraw/zinc/31/74/64/1069317464.db2.gz DRBFPWSNFHKYTL-FSWZZPBRSA-N 1 3 480.610 0.222 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(N3CCOCC3)nc2)[C@@H](O)OC(C)(C)C)C1 ZINC001189393697 1069317331 /nfs/dbraw/zinc/31/73/31/1069317331.db2.gz DRBFPWSNFHKYTL-HKUUKSEGSA-N 1 3 480.610 0.222 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(N3CCOCC3)nc2)[C@H](O)OC(C)(C)C)C1 ZINC001189393698 1069317504 /nfs/dbraw/zinc/31/75/04/1069317504.db2.gz DRBFPWSNFHKYTL-JGFQCWQPSA-N 1 3 480.610 0.222 20 0 JCADHO COC(=O)c1ccncc1C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001189807269 1069330864 /nfs/dbraw/zinc/33/08/64/1069330864.db2.gz KBFYFRCTCYDFSJ-AKLWZKPOSA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1ccncc1C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001189807270 1069330825 /nfs/dbraw/zinc/33/08/25/1069330825.db2.gz KBFYFRCTCYDFSJ-GXQAHVQNSA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1ccncc1C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001189807271 1069330800 /nfs/dbraw/zinc/33/08/00/1069330800.db2.gz KBFYFRCTCYDFSJ-VEPAJOOPSA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1ccncc1C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001189807272 1069331012 /nfs/dbraw/zinc/33/10/12/1069331012.db2.gz KBFYFRCTCYDFSJ-ZMKOKQNLSA-N 1 3 452.552 0.777 20 0 JCADHO CC(=O)Nc1ccc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])cn1 ZINC001189915373 1069335106 /nfs/dbraw/zinc/33/51/06/1069335106.db2.gz JJEZBWXHLHTPQV-KUBHLFCOSA-N 1 3 451.568 0.949 20 0 JCADHO CC(=O)Nc1ccc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])cn1 ZINC001189915376 1069335066 /nfs/dbraw/zinc/33/50/66/1069335066.db2.gz JJEZBWXHLHTPQV-QVMOSJDASA-N 1 3 451.568 0.949 20 0 JCADHO CC(=O)Nc1ccc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])cn1 ZINC001189915379 1069334911 /nfs/dbraw/zinc/33/49/11/1069334911.db2.gz JJEZBWXHLHTPQV-XEIWIBFFSA-N 1 3 451.568 0.949 20 0 JCADHO CC(=O)Nc1ccc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])cn1 ZINC001189915381 1069335177 /nfs/dbraw/zinc/33/51/77/1069335177.db2.gz JJEZBWXHLHTPQV-YPFFTNNCSA-N 1 3 451.568 0.949 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cc(CN3CCOCC3)on2)[C@@H](O)OC(C)(C)C)C1 ZINC001190209482 1069349600 /nfs/dbraw/zinc/34/96/00/1069349600.db2.gz GQLZUQGKXGWMIU-NTDLQVJQSA-N 1 3 483.610 0.416 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cc(CN3CCOCC3)on2)[C@H](O)OC(C)(C)C)C1 ZINC001190209501 1069349501 /nfs/dbraw/zinc/34/95/01/1069349501.db2.gz GQLZUQGKXGWMIU-VGRNTABGSA-N 1 3 483.610 0.416 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cc(CN3CCOCC3)on2)[C@@H](O)OC(C)(C)C)C1 ZINC001190209505 1069349569 /nfs/dbraw/zinc/34/95/69/1069349569.db2.gz GQLZUQGKXGWMIU-VSDQCSMASA-N 1 3 483.610 0.416 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cc(CN3CCOCC3)on2)[C@H](O)OC(C)(C)C)C1 ZINC001190209508 1069350005 /nfs/dbraw/zinc/35/00/05/1069350005.db2.gz GQLZUQGKXGWMIU-XONNXRMVSA-N 1 3 483.610 0.416 20 0 JCADHO COC(=O)c1ccc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])nc1 ZINC001190323010 1069353016 /nfs/dbraw/zinc/35/30/16/1069353016.db2.gz TZMCHGGNSIQDPN-FSIJMWAPSA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1ccc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])nc1 ZINC001190323011 1069352785 /nfs/dbraw/zinc/35/27/85/1069352785.db2.gz TZMCHGGNSIQDPN-GUDNXUDTSA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1ccc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])nc1 ZINC001190323012 1069352686 /nfs/dbraw/zinc/35/26/86/1069352686.db2.gz TZMCHGGNSIQDPN-KBBVGDAESA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1ccc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])nc1 ZINC001190323013 1069352806 /nfs/dbraw/zinc/35/28/06/1069352806.db2.gz TZMCHGGNSIQDPN-PEXFFOSJSA-N 1 3 452.552 0.777 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cncc(N3CCOCC3)n2)[C@@H](O)OC(C)(C)C)C1 ZINC001190775148 1069377432 /nfs/dbraw/zinc/37/74/32/1069377432.db2.gz IODSRTXBPHAGFU-HTZHMHBNSA-N 1 3 480.610 0.222 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cncc(N3CCOCC3)n2)[C@@H](O)OC(C)(C)C)C1 ZINC001190775149 1069377402 /nfs/dbraw/zinc/37/74/02/1069377402.db2.gz IODSRTXBPHAGFU-JCUDMVTESA-N 1 3 480.610 0.222 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cncc(N3CCOCC3)n2)[C@H](O)OC(C)(C)C)C1 ZINC001190775150 1069377642 /nfs/dbraw/zinc/37/76/42/1069377642.db2.gz IODSRTXBPHAGFU-KSLTUTBPSA-N 1 3 480.610 0.222 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cncc(N3CCOCC3)n2)[C@H](O)OC(C)(C)C)C1 ZINC001190775151 1069377581 /nfs/dbraw/zinc/37/75/81/1069377581.db2.gz IODSRTXBPHAGFU-ZGQDXXQFSA-N 1 3 480.610 0.222 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(-c3ncccn3)nc2)[C@H](O)OC(C)(C)C)C1 ZINC001190900977 1069380694 /nfs/dbraw/zinc/38/06/94/1069380694.db2.gz LAXPGVQZSROTME-NSWBFCJJSA-N 1 3 473.578 0.843 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(-c3ncccn3)nc2)[C@@H](O)OC(C)(C)C)C1 ZINC001190900978 1069380715 /nfs/dbraw/zinc/38/07/15/1069380715.db2.gz LAXPGVQZSROTME-OVFHRABQSA-N 1 3 473.578 0.843 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(-c3ncccn3)nc2)[C@H](O)OC(C)(C)C)C1 ZINC001190900979 1069380933 /nfs/dbraw/zinc/38/09/33/1069380933.db2.gz LAXPGVQZSROTME-WNMPXDAASA-N 1 3 473.578 0.843 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(-c3ncccn3)nc2)[C@@H](O)OC(C)(C)C)C1 ZINC001190900980 1069381001 /nfs/dbraw/zinc/38/10/01/1069381001.db2.gz LAXPGVQZSROTME-YQKUTOOISA-N 1 3 473.578 0.843 20 0 JCADHO COC(=O)c1cncc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])c1 ZINC001191225657 1069398681 /nfs/dbraw/zinc/39/86/81/1069398681.db2.gz BURBKOORKKXPIC-AKLWZKPOSA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1cncc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])c1 ZINC001191225663 1069398650 /nfs/dbraw/zinc/39/86/50/1069398650.db2.gz BURBKOORKKXPIC-GXQAHVQNSA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1cncc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])c1 ZINC001191225664 1069398432 /nfs/dbraw/zinc/39/84/32/1069398432.db2.gz BURBKOORKKXPIC-VEPAJOOPSA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1cncc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])c1 ZINC001191225666 1069399294 /nfs/dbraw/zinc/39/92/94/1069399294.db2.gz BURBKOORKKXPIC-ZMKOKQNLSA-N 1 3 452.552 0.777 20 0 JCADHO CNC(=O)c1ccc(S(=O)(=O)N2CCC(N3CCC([NH+]4CCN(C)CC4)CC3)CC2)cc1 ZINC001191603805 1069422105 /nfs/dbraw/zinc/42/21/05/1069422105.db2.gz YOBRSIUXURMALP-UHFFFAOYSA-N 1 3 463.648 0.911 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cc(N3CCOCC3)ccn2)[C@H](O)OC(C)(C)C)C1 ZINC001192259253 1069448327 /nfs/dbraw/zinc/44/83/27/1069448327.db2.gz JXOSTVHTXQNAEZ-CUDVDWHUSA-N 1 3 479.622 0.827 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cc(N3CCOCC3)ccn2)[C@@H](O)OC(C)(C)C)C1 ZINC001192259254 1069448241 /nfs/dbraw/zinc/44/82/41/1069448241.db2.gz JXOSTVHTXQNAEZ-MOQVETKJSA-N 1 3 479.622 0.827 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cc(N3CCOCC3)ccn2)[C@H](O)OC(C)(C)C)C1 ZINC001192259256 1069448176 /nfs/dbraw/zinc/44/81/76/1069448176.db2.gz JXOSTVHTXQNAEZ-NOXXSAJVSA-N 1 3 479.622 0.827 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cc(N3CCOCC3)ccn2)[C@@H](O)OC(C)(C)C)C1 ZINC001192259257 1069448270 /nfs/dbraw/zinc/44/82/70/1069448270.db2.gz JXOSTVHTXQNAEZ-UHBSTBSXSA-N 1 3 479.622 0.827 20 0 JCADHO COC(=O)c1ncccc1C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001192505475 1069456310 /nfs/dbraw/zinc/45/63/10/1069456310.db2.gz WHPDTOFPZQWGSQ-COUYQOPGSA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1ncccc1C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001192505476 1069456426 /nfs/dbraw/zinc/45/64/26/1069456426.db2.gz WHPDTOFPZQWGSQ-HJTMXXNJSA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1ncccc1C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001192505477 1069456402 /nfs/dbraw/zinc/45/64/02/1069456402.db2.gz WHPDTOFPZQWGSQ-OSOTXNQDSA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1ncccc1C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001192505478 1069456502 /nfs/dbraw/zinc/45/65/02/1069456502.db2.gz WHPDTOFPZQWGSQ-XVOYDCKWSA-N 1 3 452.552 0.777 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cccc(OCCO)c2O)[C@H](O)OC(C)(C)C)C1 ZINC001193355832 1069499078 /nfs/dbraw/zinc/49/90/78/1069499078.db2.gz XHRJOTSISRJWQZ-NSWBFCJJSA-N 1 3 469.579 0.673 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cccc(OCCO)c2O)[C@@H](O)OC(C)(C)C)C1 ZINC001193355833 1069499092 /nfs/dbraw/zinc/49/90/92/1069499092.db2.gz XHRJOTSISRJWQZ-OVFHRABQSA-N 1 3 469.579 0.673 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cccc(OCCO)c2O)[C@H](O)OC(C)(C)C)C1 ZINC001193355834 1069499166 /nfs/dbraw/zinc/49/91/66/1069499166.db2.gz XHRJOTSISRJWQZ-WNMPXDAASA-N 1 3 469.579 0.673 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cccc(OCCO)c2O)[C@@H](O)OC(C)(C)C)C1 ZINC001193355835 1069499205 /nfs/dbraw/zinc/49/92/05/1069499205.db2.gz XHRJOTSISRJWQZ-YQKUTOOISA-N 1 3 469.579 0.673 20 0 JCADHO COC(=O)c1cccc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])n1 ZINC001193411460 1069503488 /nfs/dbraw/zinc/50/34/88/1069503488.db2.gz QQFIBACNJZDHQG-GYGNWSRISA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1cccc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])n1 ZINC001193411463 1069503309 /nfs/dbraw/zinc/50/33/09/1069503309.db2.gz QQFIBACNJZDHQG-LLZYXNJHSA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1cccc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])n1 ZINC001193411466 1069503346 /nfs/dbraw/zinc/50/33/46/1069503346.db2.gz QQFIBACNJZDHQG-RZMIDITASA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1cccc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])n1 ZINC001193411470 1069503413 /nfs/dbraw/zinc/50/34/13/1069503413.db2.gz QQFIBACNJZDHQG-ZVTJGGGRSA-N 1 3 452.552 0.777 20 0 JCADHO CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C2)c(OC)c1 ZINC001193555488 1069510286 /nfs/dbraw/zinc/51/02/86/1069510286.db2.gz AGEJOBVIUJPLDU-HZPDHXFCSA-N 1 3 462.638 0.817 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(-n3cncn3)nc2)[C@@H](O)OC(C)(C)C)C1 ZINC001193701647 1069515704 /nfs/dbraw/zinc/51/57/04/1069515704.db2.gz OJWBQPQWSGAVSK-KUBHLFCOSA-N 1 3 461.567 0.572 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(-n3cncn3)nc2)[C@H](O)OC(C)(C)C)C1 ZINC001193701648 1069515559 /nfs/dbraw/zinc/51/55/59/1069515559.db2.gz OJWBQPQWSGAVSK-QVMOSJDASA-N 1 3 461.567 0.572 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(-n3cncn3)nc2)[C@@H](O)OC(C)(C)C)C1 ZINC001193701649 1069515617 /nfs/dbraw/zinc/51/56/17/1069515617.db2.gz OJWBQPQWSGAVSK-XEIWIBFFSA-N 1 3 461.567 0.572 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(-n3cncn3)nc2)[C@H](O)OC(C)(C)C)C1 ZINC001193701650 1069515644 /nfs/dbraw/zinc/51/56/44/1069515644.db2.gz OJWBQPQWSGAVSK-YPFFTNNCSA-N 1 3 461.567 0.572 20 0 JCADHO CC(=O)Nc1cccc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])n1 ZINC001193719173 1069516022 /nfs/dbraw/zinc/51/60/22/1069516022.db2.gz RUXMFWWOCXWDNR-BPNDGJTPSA-N 1 3 451.568 0.949 20 0 JCADHO CC(=O)Nc1cccc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])n1 ZINC001193719174 1069516286 /nfs/dbraw/zinc/51/62/86/1069516286.db2.gz RUXMFWWOCXWDNR-DXSYMUGCSA-N 1 3 451.568 0.949 20 0 JCADHO CC(=O)Nc1cccc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])n1 ZINC001193719175 1069516056 /nfs/dbraw/zinc/51/60/56/1069516056.db2.gz RUXMFWWOCXWDNR-IAMJSIAXSA-N 1 3 451.568 0.949 20 0 JCADHO CC(=O)Nc1cccc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])n1 ZINC001193719176 1069516179 /nfs/dbraw/zinc/51/61/79/1069516179.db2.gz RUXMFWWOCXWDNR-LTDVBIOZSA-N 1 3 451.568 0.949 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cncc(S(C)(=O)=O)c2)[C@H](O)OC(C)(C)C)C1 ZINC001194138644 1069531202 /nfs/dbraw/zinc/53/12/02/1069531202.db2.gz LNJKPNRXEDYAGP-KNUIWWCGSA-N 1 3 472.608 0.394 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cncc(S(C)(=O)=O)c2)[C@H](O)OC(C)(C)C)C1 ZINC001194138647 1069531022 /nfs/dbraw/zinc/53/10/22/1069531022.db2.gz LNJKPNRXEDYAGP-MDELTROSSA-N 1 3 472.608 0.394 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cncc(S(C)(=O)=O)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001194138649 1069531272 /nfs/dbraw/zinc/53/12/72/1069531272.db2.gz LNJKPNRXEDYAGP-OFDCYSCDSA-N 1 3 472.608 0.394 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cncc(S(C)(=O)=O)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001194138652 1069531042 /nfs/dbraw/zinc/53/10/42/1069531042.db2.gz LNJKPNRXEDYAGP-OMBABIOJSA-N 1 3 472.608 0.394 20 0 JCADHO COCCn1cccc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])c1=O ZINC001194499948 1069542219 /nfs/dbraw/zinc/54/22/19/1069542219.db2.gz MJLNHMLFFLFWDL-FMKPBVRQSA-N 1 3 468.595 0.404 20 0 JCADHO COCCn1cccc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])c1=O ZINC001194499949 1069541973 /nfs/dbraw/zinc/54/19/73/1069541973.db2.gz MJLNHMLFFLFWDL-FSWZZPBRSA-N 1 3 468.595 0.404 20 0 JCADHO COCCn1cccc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])c1=O ZINC001194499950 1069542045 /nfs/dbraw/zinc/54/20/45/1069542045.db2.gz MJLNHMLFFLFWDL-HKUUKSEGSA-N 1 3 468.595 0.404 20 0 JCADHO COCCn1cccc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])c1=O ZINC001194499951 1069542176 /nfs/dbraw/zinc/54/21/76/1069542176.db2.gz MJLNHMLFFLFWDL-JGFQCWQPSA-N 1 3 468.595 0.404 20 0 JCADHO C[NH+]1CCN(c2ccc(C(=O)N(Cc3noc4c3CNCC4)S(C)(=O)=O)c(F)c2)CC1 ZINC001194530881 1069543375 /nfs/dbraw/zinc/54/33/75/1069543375.db2.gz NZCDUFWOQZLRKU-UHFFFAOYSA-N 1 3 451.524 0.813 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccnc(S(C)(=O)=O)c2)[C@H](O)OC(C)(C)C)C1 ZINC001194690598 1069553650 /nfs/dbraw/zinc/55/36/50/1069553650.db2.gz CMZVNIYZAAYAEG-FMCFTNBYSA-N 1 3 472.608 0.394 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccnc(S(C)(=O)=O)c2)[C@H](O)OC(C)(C)C)C1 ZINC001194690606 1069553466 /nfs/dbraw/zinc/55/34/66/1069553466.db2.gz CMZVNIYZAAYAEG-JCTFZMBRSA-N 1 3 472.608 0.394 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccnc(S(C)(=O)=O)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001194690609 1069553626 /nfs/dbraw/zinc/55/36/26/1069553626.db2.gz CMZVNIYZAAYAEG-JTVCPLHISA-N 1 3 472.608 0.394 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccnc(S(C)(=O)=O)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001194690611 1069554216 /nfs/dbraw/zinc/55/42/16/1069554216.db2.gz CMZVNIYZAAYAEG-KZTUBPIMSA-N 1 3 472.608 0.394 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cn(-c3cnccn3)cn2)[C@@H](O)OC(C)(C)C)C1 ZINC001194727479 1069555958 /nfs/dbraw/zinc/55/59/58/1069555958.db2.gz RROUKUSWLQPRAI-BPNDGJTPSA-N 1 3 461.567 0.572 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cn(-c3cnccn3)cn2)[C@@H](O)OC(C)(C)C)C1 ZINC001194727484 1069555929 /nfs/dbraw/zinc/55/59/29/1069555929.db2.gz RROUKUSWLQPRAI-DXSYMUGCSA-N 1 3 461.567 0.572 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cn(-c3cnccn3)cn2)[C@H](O)OC(C)(C)C)C1 ZINC001194727488 1069555971 /nfs/dbraw/zinc/55/59/71/1069555971.db2.gz RROUKUSWLQPRAI-IAMJSIAXSA-N 1 3 461.567 0.572 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cn(-c3cnccn3)cn2)[C@H](O)OC(C)(C)C)C1 ZINC001194727493 1069555832 /nfs/dbraw/zinc/55/58/32/1069555832.db2.gz RROUKUSWLQPRAI-LTDVBIOZSA-N 1 3 461.567 0.572 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cccnc2CS(C)(=O)=O)[C@H](O)OC(C)(C)C)C1 ZINC001196061627 1069613218 /nfs/dbraw/zinc/61/32/18/1069613218.db2.gz JERLVDWRMQYOBV-FMVSVFPNSA-N 1 3 486.635 0.535 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cccnc2CS(C)(=O)=O)[C@@H](O)OC(C)(C)C)C1 ZINC001196061637 1069613115 /nfs/dbraw/zinc/61/31/15/1069613115.db2.gz JERLVDWRMQYOBV-GYXFPCKVSA-N 1 3 486.635 0.535 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cccnc2CS(C)(=O)=O)[C@H](O)OC(C)(C)C)C1 ZINC001196061640 1069613127 /nfs/dbraw/zinc/61/31/27/1069613127.db2.gz JERLVDWRMQYOBV-ISQYCOOFSA-N 1 3 486.635 0.535 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cccnc2CS(C)(=O)=O)[C@@H](O)OC(C)(C)C)C1 ZINC001196061641 1069613041 /nfs/dbraw/zinc/61/30/41/1069613041.db2.gz JERLVDWRMQYOBV-YTNOQOSISA-N 1 3 486.635 0.535 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(N3CCOCC3=O)cc2)[C@H](O)OC(C)(C)C)C1 ZINC001196278809 1069633507 /nfs/dbraw/zinc/63/35/07/1069633507.db2.gz HTACJQQSUIAPQZ-OMKNMKTRSA-N 1 3 492.617 0.959 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(N3CCOCC3=O)cc2)[C@@H](O)OC(C)(C)C)C1 ZINC001196278810 1069633417 /nfs/dbraw/zinc/63/34/17/1069633417.db2.gz HTACJQQSUIAPQZ-RWGFNOPZSA-N 1 3 492.617 0.959 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(N3CCOCC3=O)cc2)[C@H](O)OC(C)(C)C)C1 ZINC001196278811 1069633436 /nfs/dbraw/zinc/63/34/36/1069633436.db2.gz HTACJQQSUIAPQZ-TYEXILJQSA-N 1 3 492.617 0.959 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(N3CCOCC3=O)cc2)[C@@H](O)OC(C)(C)C)C1 ZINC001196278812 1069633322 /nfs/dbraw/zinc/63/33/22/1069633322.db2.gz HTACJQQSUIAPQZ-XTGKXIELSA-N 1 3 492.617 0.959 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cccc(S(C)(=O)=O)n2)[C@H](O)OC(C)(C)C)C1 ZINC001196419263 1069641270 /nfs/dbraw/zinc/64/12/70/1069641270.db2.gz OIKGTVUVPBJCED-CCYCNUDBSA-N 1 3 472.608 0.394 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cccc(S(C)(=O)=O)n2)[C@@H](O)OC(C)(C)C)C1 ZINC001196419264 1069641407 /nfs/dbraw/zinc/64/14/07/1069641407.db2.gz OIKGTVUVPBJCED-GDQDSAMQSA-N 1 3 472.608 0.394 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cccc(S(C)(=O)=O)n2)[C@H](O)OC(C)(C)C)C1 ZINC001196419265 1069641338 /nfs/dbraw/zinc/64/13/38/1069641338.db2.gz OIKGTVUVPBJCED-KJOTTYOHSA-N 1 3 472.608 0.394 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cccc(S(C)(=O)=O)n2)[C@@H](O)OC(C)(C)C)C1 ZINC001196419266 1069641238 /nfs/dbraw/zinc/64/12/38/1069641238.db2.gz OIKGTVUVPBJCED-RSXWSOLBSA-N 1 3 472.608 0.394 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2nc(Br)c[nH]c2=O)[C@H](O)OC(C)(C)C)C1 ZINC001196505416 1069643701 /nfs/dbraw/zinc/64/37/01/1069643701.db2.gz OVDCWSCHESOHAT-DEWUERPVSA-N 1 3 490.399 0.442 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2nc(Br)c[nH]c2=O)[C@@H](O)OC(C)(C)C)C1 ZINC001196505417 1069643554 /nfs/dbraw/zinc/64/35/54/1069643554.db2.gz OVDCWSCHESOHAT-DYDGCLFSSA-N 1 3 490.399 0.442 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2nc(Br)c[nH]c2=O)[C@H](O)OC(C)(C)C)C1 ZINC001196505418 1069643673 /nfs/dbraw/zinc/64/36/73/1069643673.db2.gz OVDCWSCHESOHAT-KVBSKIASSA-N 1 3 490.399 0.442 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2nc(Br)c[nH]c2=O)[C@@H](O)OC(C)(C)C)C1 ZINC001196505419 1069643569 /nfs/dbraw/zinc/64/35/69/1069643569.db2.gz OVDCWSCHESOHAT-YRXJJDOZSA-N 1 3 490.399 0.442 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(S(C)(=O)=O)cn2)[C@H](O)OC(C)(C)C)C1 ZINC001196717174 1069654504 /nfs/dbraw/zinc/65/45/04/1069654504.db2.gz RPHHTCPYZUQSGT-AODHUNPMSA-N 1 3 472.608 0.394 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(S(C)(=O)=O)cn2)[C@H](O)OC(C)(C)C)C1 ZINC001196717272 1069654607 /nfs/dbraw/zinc/65/46/07/1069654607.db2.gz RPHHTCPYZUQSGT-DZKZAWRRSA-N 1 3 472.608 0.394 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(S(C)(=O)=O)cn2)[C@@H](O)OC(C)(C)C)C1 ZINC001196717273 1069654480 /nfs/dbraw/zinc/65/44/80/1069654480.db2.gz RPHHTCPYZUQSGT-REDDJGESSA-N 1 3 472.608 0.394 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(S(C)(=O)=O)cn2)[C@@H](O)OC(C)(C)C)C1 ZINC001196717274 1069654444 /nfs/dbraw/zinc/65/44/44/1069654444.db2.gz RPHHTCPYZUQSGT-YYVUJICRSA-N 1 3 472.608 0.394 20 0 JCADHO COC(=O)c1cc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])ccn1 ZINC001197055979 1069669864 /nfs/dbraw/zinc/66/98/64/1069669864.db2.gz XLSXHVJTMHTACR-FSIJMWAPSA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1cc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])ccn1 ZINC001197055980 1069669952 /nfs/dbraw/zinc/66/99/52/1069669952.db2.gz XLSXHVJTMHTACR-GUDNXUDTSA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1cc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])ccn1 ZINC001197055981 1069670510 /nfs/dbraw/zinc/67/05/10/1069670510.db2.gz XLSXHVJTMHTACR-KBBVGDAESA-N 1 3 452.552 0.777 20 0 JCADHO COC(=O)c1cc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])ccn1 ZINC001197055982 1069670565 /nfs/dbraw/zinc/67/05/65/1069670565.db2.gz XLSXHVJTMHTACR-PEXFFOSJSA-N 1 3 452.552 0.777 20 0 JCADHO O=C(c1ccc(CN2CC[C@@H](O)C2)cc1)n1cc2c(nc1=NCC1CC1)[C@H]1C[NH2+]C[C@H]1S(=O)(=O)C2 ZINC001197599295 1069698872 /nfs/dbraw/zinc/69/88/72/1069698872.db2.gz MDCDECSAXMPUQV-BHIFYINESA-N 1 3 497.621 0.433 20 0 JCADHO CN(C)S(=O)(=O)c1ccc(N(CC[NH3+])C(=O)c2ccc(CN3CC[C@@H](O)C3)cc2)c2nonc21 ZINC001197621784 1069697822 /nfs/dbraw/zinc/69/78/22/1069697822.db2.gz ZPZSCSAAJRCVLC-QGZVFWFLSA-N 1 3 488.570 0.645 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(=O)n(CC3CC3)c2)[C@H](O)OC(C)(C)C)C1 ZINC001197779317 1069707825 /nfs/dbraw/zinc/70/78/25/1069707825.db2.gz XNMQMBRLFNUOFN-FMKPBVRQSA-N 1 3 465.595 0.563 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(=O)n(CC3CC3)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001197779323 1069707926 /nfs/dbraw/zinc/70/79/26/1069707926.db2.gz XNMQMBRLFNUOFN-FSWZZPBRSA-N 1 3 465.595 0.563 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(=O)n(CC3CC3)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001197779326 1069707787 /nfs/dbraw/zinc/70/77/87/1069707787.db2.gz XNMQMBRLFNUOFN-HKUUKSEGSA-N 1 3 465.595 0.563 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(=O)n(CC3CC3)c2)[C@H](O)OC(C)(C)C)C1 ZINC001197779328 1069707907 /nfs/dbraw/zinc/70/79/07/1069707907.db2.gz XNMQMBRLFNUOFN-JGFQCWQPSA-N 1 3 465.595 0.563 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnn(-c3ncccn3)c2)[C@H](O)OC(C)(C)C)C1 ZINC001197837779 1069709282 /nfs/dbraw/zinc/70/92/82/1069709282.db2.gz KIBXUPXDFORLQX-GAOXESHGSA-N 1 3 461.567 0.572 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnn(-c3ncccn3)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001197837780 1069709209 /nfs/dbraw/zinc/70/92/09/1069709209.db2.gz KIBXUPXDFORLQX-GQXXFKRGSA-N 1 3 461.567 0.572 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnn(-c3ncccn3)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001197837781 1069709321 /nfs/dbraw/zinc/70/93/21/1069709321.db2.gz KIBXUPXDFORLQX-KDBGDGBXSA-N 1 3 461.567 0.572 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnn(-c3ncccn3)c2)[C@H](O)OC(C)(C)C)C1 ZINC001197837782 1069709187 /nfs/dbraw/zinc/70/91/87/1069709187.db2.gz KIBXUPXDFORLQX-MOMZRRJVSA-N 1 3 461.567 0.572 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccncc2N2CCN(C)CC2)[C@H](O)OC(C)(C)C)C1 ZINC001198158240 1069731314 /nfs/dbraw/zinc/73/13/14/1069731314.db2.gz BELBSLNODLTWOY-OMKNMKTRSA-N 1 3 492.665 0.743 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccncc2N2CCN(C)CC2)[C@@H](O)OC(C)(C)C)C1 ZINC001198158241 1069731268 /nfs/dbraw/zinc/73/12/68/1069731268.db2.gz BELBSLNODLTWOY-RWGFNOPZSA-N 1 3 492.665 0.743 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccncc2N2CCN(C)CC2)[C@H](O)OC(C)(C)C)C1 ZINC001198158242 1069731045 /nfs/dbraw/zinc/73/10/45/1069731045.db2.gz BELBSLNODLTWOY-TYEXILJQSA-N 1 3 492.665 0.743 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccncc2N2CCN(C)CC2)[C@@H](O)OC(C)(C)C)C1 ZINC001198158243 1069731511 /nfs/dbraw/zinc/73/15/11/1069731511.db2.gz BELBSLNODLTWOY-XTGKXIELSA-N 1 3 492.665 0.743 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccncc2N2CCOCC2)[C@@H](O)OC(C)(C)C)C1 ZINC001198216682 1069733343 /nfs/dbraw/zinc/73/33/43/1069733343.db2.gz BKWJOVYFEJKUEW-OFHITSHOSA-N 1 3 479.622 0.827 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccncc2N2CCOCC2)[C@H](O)OC(C)(C)C)C1 ZINC001198216686 1069733411 /nfs/dbraw/zinc/73/34/11/1069733411.db2.gz BKWJOVYFEJKUEW-OGEMAMLTSA-N 1 3 479.622 0.827 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccncc2N2CCOCC2)[C@@H](O)OC(C)(C)C)C1 ZINC001198216688 1069733508 /nfs/dbraw/zinc/73/35/08/1069733508.db2.gz BKWJOVYFEJKUEW-OKVDKQJYSA-N 1 3 479.622 0.827 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccncc2N2CCOCC2)[C@H](O)OC(C)(C)C)C1 ZINC001198216689 1069733385 /nfs/dbraw/zinc/73/33/85/1069733385.db2.gz BKWJOVYFEJKUEW-YTTNKZCFSA-N 1 3 479.622 0.827 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(N3CCCNC3=O)nc2)[C@@H](O)OC(C)(C)C)C1 ZINC001198470627 1069745369 /nfs/dbraw/zinc/74/53/69/1069745369.db2.gz RNASLAHCTOYFHO-CRSCNPSYSA-N 1 3 492.621 0.911 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(N3CCCNC3=O)nc2)[C@@H](O)OC(C)(C)C)C1 ZINC001198470628 1069745249 /nfs/dbraw/zinc/74/52/49/1069745249.db2.gz RNASLAHCTOYFHO-MEJLMSFOSA-N 1 3 492.621 0.911 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(N3CCCNC3=O)nc2)[C@H](O)OC(C)(C)C)C1 ZINC001198470629 1069745216 /nfs/dbraw/zinc/74/52/16/1069745216.db2.gz RNASLAHCTOYFHO-ULCXYMGNSA-N 1 3 492.621 0.911 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc(N3CCCNC3=O)nc2)[C@H](O)OC(C)(C)C)C1 ZINC001198470630 1069745187 /nfs/dbraw/zinc/74/51/87/1069745187.db2.gz RNASLAHCTOYFHO-XWSUANRCSA-N 1 3 492.621 0.911 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc3c(c2)n(C)c(=O)n3C)[C@@H](O)OC(C)(C)C)C1 ZINC001198510821 1069750442 /nfs/dbraw/zinc/75/04/42/1069750442.db2.gz HHGGGYVYYBAKPH-OAHTUSPNSA-N 1 3 477.606 0.786 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc3c(c2)n(C)c(=O)n3C)[C@H](O)OC(C)(C)C)C1 ZINC001198510825 1069750499 /nfs/dbraw/zinc/75/04/99/1069750499.db2.gz HHGGGYVYYBAKPH-OAKZUUDJSA-N 1 3 477.606 0.786 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc3c(c2)n(C)c(=O)n3C)[C@@H](O)OC(C)(C)C)C1 ZINC001198510827 1069750570 /nfs/dbraw/zinc/75/05/70/1069750570.db2.gz HHGGGYVYYBAKPH-OUOFKWEXSA-N 1 3 477.606 0.786 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc3c(c2)n(C)c(=O)n3C)[C@H](O)OC(C)(C)C)C1 ZINC001198510830 1069750406 /nfs/dbraw/zinc/75/04/06/1069750406.db2.gz HHGGGYVYYBAKPH-QCMVIPDOSA-N 1 3 477.606 0.786 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc3ccccn3c2=O)[C@H](O)OC(C)(C)C)C1 ZINC001198547938 1069753647 /nfs/dbraw/zinc/75/36/47/1069753647.db2.gz KJNMDCWCTCSWPE-FDWIIYPJSA-N 1 3 461.563 0.604 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc3ccccn3c2=O)[C@H](O)OC(C)(C)C)C1 ZINC001198547941 1069753603 /nfs/dbraw/zinc/75/36/03/1069753603.db2.gz KJNMDCWCTCSWPE-IKLUNOINSA-N 1 3 461.563 0.604 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc3ccccn3c2=O)[C@@H](O)OC(C)(C)C)C1 ZINC001198547947 1069753795 /nfs/dbraw/zinc/75/37/95/1069753795.db2.gz KJNMDCWCTCSWPE-NCGXJZHWSA-N 1 3 461.563 0.604 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc3ccccn3c2=O)[C@@H](O)OC(C)(C)C)C1 ZINC001198547952 1069753845 /nfs/dbraw/zinc/75/38/45/1069753845.db2.gz KJNMDCWCTCSWPE-XVMRCEMDSA-N 1 3 461.563 0.604 20 0 JCADHO NS(=O)(=O)c1ccc(CCNC(=O)CCN2CCC(O)(C[NH+]3CCCCC3)CC2)cc1 ZINC001198613911 1069754689 /nfs/dbraw/zinc/75/46/89/1069754689.db2.gz ZHUKPVCMYDJYMD-UHFFFAOYSA-N 1 3 452.621 0.696 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2nc3ccccc3n(C)c2=O)[C@H](O)OC(C)(C)C)C1 ZINC001198665636 1069758370 /nfs/dbraw/zinc/75/83/70/1069758370.db2.gz XCCQWVVFPRFNHJ-CSQNGNJRSA-N 1 3 475.590 0.843 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2nc3ccccc3n(C)c2=O)[C@@H](O)OC(C)(C)C)C1 ZINC001198665637 1069758349 /nfs/dbraw/zinc/75/83/49/1069758349.db2.gz XCCQWVVFPRFNHJ-HIWGBMEXSA-N 1 3 475.590 0.843 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2nc3ccccc3n(C)c2=O)[C@@H](O)OC(C)(C)C)C1 ZINC001198665638 1069758590 /nfs/dbraw/zinc/75/85/90/1069758590.db2.gz XCCQWVVFPRFNHJ-JFRPFHRASA-N 1 3 475.590 0.843 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2nc3ccccc3n(C)c2=O)[C@H](O)OC(C)(C)C)C1 ZINC001198665639 1069759278 /nfs/dbraw/zinc/75/92/78/1069759278.db2.gz XCCQWVVFPRFNHJ-WJIRDHAOSA-N 1 3 475.590 0.843 20 0 JCADHO COCCn1c(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])cccc1=O ZINC001198699532 1069758275 /nfs/dbraw/zinc/75/82/75/1069758275.db2.gz BAQKYMYTMSHNNM-HTZHMHBNSA-N 1 3 468.595 0.404 20 0 JCADHO COCCn1c(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])cccc1=O ZINC001198699533 1069758295 /nfs/dbraw/zinc/75/82/95/1069758295.db2.gz BAQKYMYTMSHNNM-JCUDMVTESA-N 1 3 468.595 0.404 20 0 JCADHO COCCn1c(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])cccc1=O ZINC001198699534 1069758394 /nfs/dbraw/zinc/75/83/94/1069758394.db2.gz BAQKYMYTMSHNNM-KSLTUTBPSA-N 1 3 468.595 0.404 20 0 JCADHO COCCn1c(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])cccc1=O ZINC001198699535 1069758623 /nfs/dbraw/zinc/75/86/23/1069758623.db2.gz BAQKYMYTMSHNNM-ZGQDXXQFSA-N 1 3 468.595 0.404 20 0 JCADHO COCCn1cc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])ccc1=O ZINC001198838833 1069770781 /nfs/dbraw/zinc/77/07/81/1069770781.db2.gz PVLXJIYWXIMAJH-IDMBKMDTSA-N 1 3 468.595 0.404 20 0 JCADHO COCCn1cc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])ccc1=O ZINC001198838834 1069770666 /nfs/dbraw/zinc/77/06/66/1069770666.db2.gz PVLXJIYWXIMAJH-IJSRONBGSA-N 1 3 468.595 0.404 20 0 JCADHO COCCn1cc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])ccc1=O ZINC001198838835 1069770430 /nfs/dbraw/zinc/77/04/30/1069770430.db2.gz PVLXJIYWXIMAJH-MFYHKTHDSA-N 1 3 468.595 0.404 20 0 JCADHO COCCn1cc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])ccc1=O ZINC001198838836 1069770768 /nfs/dbraw/zinc/77/07/68/1069770768.db2.gz PVLXJIYWXIMAJH-NXYLTKOQSA-N 1 3 468.595 0.404 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(=O)n(C3CCOCC3)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001198898921 1069772260 /nfs/dbraw/zinc/77/22/60/1069772260.db2.gz GCYDAAOHBCSVDM-CZKWCHMESA-N 1 3 495.621 0.504 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(=O)n(C3CCOCC3)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001198898922 1069772292 /nfs/dbraw/zinc/77/22/92/1069772292.db2.gz GCYDAAOHBCSVDM-GJLLLRFJSA-N 1 3 495.621 0.504 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(=O)n(C3CCOCC3)c2)[C@H](O)OC(C)(C)C)C1 ZINC001198898923 1069772344 /nfs/dbraw/zinc/77/23/44/1069772344.db2.gz GCYDAAOHBCSVDM-REJRFELZSA-N 1 3 495.621 0.504 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(=O)n(C3CCOCC3)c2)[C@H](O)OC(C)(C)C)C1 ZINC001198898924 1069772095 /nfs/dbraw/zinc/77/20/95/1069772095.db2.gz GCYDAAOHBCSVDM-SDUJRDBPSA-N 1 3 495.621 0.504 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(=O)n(C3CCC3)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001198974548 1069780417 /nfs/dbraw/zinc/78/04/17/1069780417.db2.gz IREWNZPAVSGBAT-HSSMHZGQSA-N 1 3 465.595 0.878 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(=O)n(C3CCC3)c2)[C@H](O)OC(C)(C)C)C1 ZINC001198974572 1069780100 /nfs/dbraw/zinc/78/01/00/1069780100.db2.gz IREWNZPAVSGBAT-OZSXOZNFSA-N 1 3 465.595 0.878 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(=O)n(C3CCC3)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001198974575 1069780209 /nfs/dbraw/zinc/78/02/09/1069780209.db2.gz IREWNZPAVSGBAT-QFGLTROSSA-N 1 3 465.595 0.878 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(=O)n(C3CCC3)c2)[C@H](O)OC(C)(C)C)C1 ZINC001198974576 1069780077 /nfs/dbraw/zinc/78/00/77/1069780077.db2.gz IREWNZPAVSGBAT-UUIKUFGASA-N 1 3 465.595 0.878 20 0 JCADHO COCCOc1cnc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])cn1 ZINC001199132261 1069799025 /nfs/dbraw/zinc/79/90/25/1069799025.db2.gz QSVCKILQXDSECF-BPNDGJTPSA-N 1 3 469.583 0.411 20 0 JCADHO COCCOc1cnc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])cn1 ZINC001199132262 1069798779 /nfs/dbraw/zinc/79/87/79/1069798779.db2.gz QSVCKILQXDSECF-DXSYMUGCSA-N 1 3 469.583 0.411 20 0 JCADHO COCCOc1cnc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])cn1 ZINC001199132263 1069799176 /nfs/dbraw/zinc/79/91/76/1069799176.db2.gz QSVCKILQXDSECF-IAMJSIAXSA-N 1 3 469.583 0.411 20 0 JCADHO COCCOc1cnc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])cn1 ZINC001199132264 1069799253 /nfs/dbraw/zinc/79/92/53/1069799253.db2.gz QSVCKILQXDSECF-LTDVBIOZSA-N 1 3 469.583 0.411 20 0 JCADHO COCCOc1ccnc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])n1 ZINC001199194742 1069805807 /nfs/dbraw/zinc/80/58/07/1069805807.db2.gz RLWUKXQSJHGLCU-DQIRPTDVSA-N 1 3 469.583 0.411 20 0 JCADHO COCCOc1ccnc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])n1 ZINC001199194743 1069805673 /nfs/dbraw/zinc/80/56/73/1069805673.db2.gz RLWUKXQSJHGLCU-DSHGTTJVSA-N 1 3 469.583 0.411 20 0 JCADHO COCCOc1ccnc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])n1 ZINC001199194744 1069805938 /nfs/dbraw/zinc/80/59/38/1069805938.db2.gz RLWUKXQSJHGLCU-KEXXQYPJSA-N 1 3 469.583 0.411 20 0 JCADHO COCCOc1ccnc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])n1 ZINC001199194745 1069806097 /nfs/dbraw/zinc/80/60/97/1069806097.db2.gz RLWUKXQSJHGLCU-RMWAXNGCSA-N 1 3 469.583 0.411 20 0 JCADHO CC(C)n1cc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])cnc1=O ZINC001199248188 1069809228 /nfs/dbraw/zinc/80/92/28/1069809228.db2.gz IBFFLDUEIWYJKY-GAOXESHGSA-N 1 3 453.584 0.733 20 0 JCADHO CC(C)n1cc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])cnc1=O ZINC001199248210 1069809097 /nfs/dbraw/zinc/80/90/97/1069809097.db2.gz IBFFLDUEIWYJKY-GQXXFKRGSA-N 1 3 453.584 0.733 20 0 JCADHO CC(C)n1cc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])cnc1=O ZINC001199248211 1069809142 /nfs/dbraw/zinc/80/91/42/1069809142.db2.gz IBFFLDUEIWYJKY-KDBGDGBXSA-N 1 3 453.584 0.733 20 0 JCADHO CC(C)n1cc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])cnc1=O ZINC001199248212 1069809484 /nfs/dbraw/zinc/80/94/84/1069809484.db2.gz IBFFLDUEIWYJKY-MOMZRRJVSA-N 1 3 453.584 0.733 20 0 JCADHO COCCOc1ncc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])cn1 ZINC001199257999 1069811434 /nfs/dbraw/zinc/81/14/34/1069811434.db2.gz RHZAJVZDTXFVER-GAOXESHGSA-N 1 3 469.583 0.411 20 0 JCADHO COCCOc1ncc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])cn1 ZINC001199258000 1069811199 /nfs/dbraw/zinc/81/11/99/1069811199.db2.gz RHZAJVZDTXFVER-GQXXFKRGSA-N 1 3 469.583 0.411 20 0 JCADHO COCCOc1ncc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)N(C)C)CC[C@@H]2[NH3+])cn1 ZINC001199258001 1069811691 /nfs/dbraw/zinc/81/16/91/1069811691.db2.gz RHZAJVZDTXFVER-KDBGDGBXSA-N 1 3 469.583 0.411 20 0 JCADHO COCCOc1ncc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)N(C)C)CC[C@@H]2[NH3+])cn1 ZINC001199258002 1069811752 /nfs/dbraw/zinc/81/17/52/1069811752.db2.gz RHZAJVZDTXFVER-MOMZRRJVSA-N 1 3 469.583 0.411 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cncc(N3CCOCC3)c2)[C@H](O)OC(C)(C)C)C1 ZINC001199276714 1069816199 /nfs/dbraw/zinc/81/61/99/1069816199.db2.gz HFGCULKKJADOQT-AUXRFOBDSA-N 1 3 479.622 0.827 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cncc(N3CCOCC3)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001199276717 1069816153 /nfs/dbraw/zinc/81/61/53/1069816153.db2.gz HFGCULKKJADOQT-BQSWGBOTSA-N 1 3 479.622 0.827 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cncc(N3CCOCC3)c2)[C@H](O)OC(C)(C)C)C1 ZINC001199276719 1069815980 /nfs/dbraw/zinc/81/59/80/1069815980.db2.gz HFGCULKKJADOQT-CCDLARDFSA-N 1 3 479.622 0.827 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cncc(N3CCOCC3)c2)[C@@H](O)OC(C)(C)C)C1 ZINC001199276721 1069815853 /nfs/dbraw/zinc/81/58/53/1069815853.db2.gz HFGCULKKJADOQT-ZBXIVHPLSA-N 1 3 479.622 0.827 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ncccc2N2CCOCC2)[C@@H](O)OC(C)(C)C)C1 ZINC001199280580 1069813818 /nfs/dbraw/zinc/81/38/18/1069813818.db2.gz GWXIJLSZNGWBCR-FYPPRMCUSA-N 1 3 479.622 0.827 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ncccc2N2CCOCC2)[C@@H](O)OC(C)(C)C)C1 ZINC001199280581 1069813770 /nfs/dbraw/zinc/81/37/70/1069813770.db2.gz GWXIJLSZNGWBCR-LMSASQNGSA-N 1 3 479.622 0.827 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ncccc2N2CCOCC2)[C@H](O)OC(C)(C)C)C1 ZINC001199280582 1069814050 /nfs/dbraw/zinc/81/40/50/1069814050.db2.gz GWXIJLSZNGWBCR-OTQABONWSA-N 1 3 479.622 0.827 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ncccc2N2CCOCC2)[C@H](O)OC(C)(C)C)C1 ZINC001199280583 1069814125 /nfs/dbraw/zinc/81/41/25/1069814125.db2.gz GWXIJLSZNGWBCR-YDOGGIDRSA-N 1 3 479.622 0.827 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(-c3cnccn3)nc2)[C@H](O)OC(C)(C)C)C1 ZINC001199294263 1069814395 /nfs/dbraw/zinc/81/43/95/1069814395.db2.gz IOLLWCDMZZJMQP-KNZPIVNISA-N 1 3 473.578 0.843 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(-c3cnccn3)nc2)[C@H](O)OC(C)(C)C)C1 ZINC001199294272 1069814552 /nfs/dbraw/zinc/81/45/52/1069814552.db2.gz IOLLWCDMZZJMQP-LNBWHNEJSA-N 1 3 473.578 0.843 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(-c3cnccn3)nc2)[C@@H](O)OC(C)(C)C)C1 ZINC001199294273 1069815088 /nfs/dbraw/zinc/81/50/88/1069815088.db2.gz IOLLWCDMZZJMQP-LSOOQULWSA-N 1 3 473.578 0.843 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(-c3cnccn3)nc2)[C@@H](O)OC(C)(C)C)C1 ZINC001199294275 1069815521 /nfs/dbraw/zinc/81/55/21/1069815521.db2.gz IOLLWCDMZZJMQP-OXMZANRWSA-N 1 3 473.578 0.843 20 0 JCADHO CN1CCN(c2ccncc2C(=O)N2CCC3(CC2)C(=O)N(CC[NH+](C)C)CCN3C)CC1 ZINC001199354932 1069818038 /nfs/dbraw/zinc/81/80/38/1069818038.db2.gz GPBWXZYTSWOYGZ-UHFFFAOYSA-N 1 3 457.623 0.144 20 0 JCADHO Cn1nnc2c1CCN(C(=O)c1cnccc1N1CCN(C)CC1)[C@@H]2COCC[NH+]1CCCC1 ZINC001199355119 1069818247 /nfs/dbraw/zinc/81/82/47/1069818247.db2.gz HWZJGIAJWKMTQX-JOCHJYFZSA-N 1 3 468.606 0.814 20 0 JCADHO Cn1nnc2c1CCN(C(=O)c1cnccc1N1CCN(C)CC1)[C@H]2COCC[NH+]1CCCC1 ZINC001199355120 1069817946 /nfs/dbraw/zinc/81/79/46/1069817946.db2.gz HWZJGIAJWKMTQX-QFIPXVFZSA-N 1 3 468.606 0.814 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cc(N3CCCNC3=O)ncn2)[C@H](O)OC(C)(C)C)C1 ZINC001199428638 1069828051 /nfs/dbraw/zinc/82/80/51/1069828051.db2.gz VOIOQZKPDVAMQD-CMMWTVCMSA-N 1 3 493.609 0.306 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cc(N3CCCNC3=O)ncn2)[C@H](O)OC(C)(C)C)C1 ZINC001199428643 1069828232 /nfs/dbraw/zinc/82/82/32/1069828232.db2.gz VOIOQZKPDVAMQD-HVEREZNTSA-N 1 3 493.609 0.306 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cc(N3CCCNC3=O)ncn2)[C@@H](O)OC(C)(C)C)C1 ZINC001199428645 1069828285 /nfs/dbraw/zinc/82/82/85/1069828285.db2.gz VOIOQZKPDVAMQD-JOHRIFJGSA-N 1 3 493.609 0.306 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cc(N3CCCNC3=O)ncn2)[C@@H](O)OC(C)(C)C)C1 ZINC001199428647 1069828012 /nfs/dbraw/zinc/82/80/12/1069828012.db2.gz VOIOQZKPDVAMQD-OQQFKDRJSA-N 1 3 493.609 0.306 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(OC3CCOCC3)nc2)[C@@H](O)OC(C)(C)C)C1 ZINC001199517309 1069836329 /nfs/dbraw/zinc/83/63/29/1069836329.db2.gz AHELFNXADIYPHC-CZKWCHMESA-N 1 3 495.621 0.944 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(OC3CCOCC3)nc2)[C@@H](O)OC(C)(C)C)C1 ZINC001199517310 1069836270 /nfs/dbraw/zinc/83/62/70/1069836270.db2.gz AHELFNXADIYPHC-GJLLLRFJSA-N 1 3 495.621 0.944 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(OC3CCOCC3)nc2)[C@H](O)OC(C)(C)C)C1 ZINC001199517311 1069836450 /nfs/dbraw/zinc/83/64/50/1069836450.db2.gz AHELFNXADIYPHC-REJRFELZSA-N 1 3 495.621 0.944 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cnc(OC3CCOCC3)nc2)[C@H](O)OC(C)(C)C)C1 ZINC001199517312 1069836734 /nfs/dbraw/zinc/83/67/34/1069836734.db2.gz AHELFNXADIYPHC-SDUJRDBPSA-N 1 3 495.621 0.944 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cn(-c3ncccn3)cn2)[C@@H](O)OC(C)(C)C)C1 ZINC001199555595 1069839492 /nfs/dbraw/zinc/83/94/92/1069839492.db2.gz DPNJTPJQLKOJRW-CQUQBESWSA-N 1 3 461.567 0.572 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cn(-c3ncccn3)cn2)[C@H](O)OC(C)(C)C)C1 ZINC001199555597 1069839686 /nfs/dbraw/zinc/83/96/86/1069839686.db2.gz DPNJTPJQLKOJRW-GOCLMVQVSA-N 1 3 461.567 0.572 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cn(-c3ncccn3)cn2)[C@@H](O)OC(C)(C)C)C1 ZINC001199555598 1069839576 /nfs/dbraw/zinc/83/95/76/1069839576.db2.gz DPNJTPJQLKOJRW-IPNHASCSSA-N 1 3 461.567 0.572 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2cn(-c3ncccn3)cn2)[C@H](O)OC(C)(C)C)C1 ZINC001199555599 1069839444 /nfs/dbraw/zinc/83/94/44/1069839444.db2.gz DPNJTPJQLKOJRW-PUVKRZILSA-N 1 3 461.567 0.572 20 0 JCADHO Cc1cn2c(ncc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]3C[C@@H]([C@@H](O)N(C)C)CC[C@@H]3[NH3+])c2=O)s1 ZINC001201225326 1069882612 /nfs/dbraw/zinc/88/26/12/1069882612.db2.gz VBLRESIQOSBBJU-AOVYDPOASA-N 1 3 481.619 0.974 20 0 JCADHO Cc1cn2c(ncc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]3C[C@@H]([C@H](O)N(C)C)CC[C@@H]3[NH3+])c2=O)s1 ZINC001201225327 1069882534 /nfs/dbraw/zinc/88/25/34/1069882534.db2.gz VBLRESIQOSBBJU-BULKOWJDSA-N 1 3 481.619 0.974 20 0 JCADHO Cc1cn2c(ncc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]3C[C@@H]([C@@H](O)N(C)C)CC[C@@H]3[NH3+])c2=O)s1 ZINC001201225328 1069883192 /nfs/dbraw/zinc/88/31/92/1069883192.db2.gz VBLRESIQOSBBJU-GHIYGGJGSA-N 1 3 481.619 0.974 20 0 JCADHO Cc1cn2c(ncc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]3C[C@@H]([C@H](O)N(C)C)CC[C@@H]3[NH3+])c2=O)s1 ZINC001201225329 1069883446 /nfs/dbraw/zinc/88/34/46/1069883446.db2.gz VBLRESIQOSBBJU-JQOTYGGVSA-N 1 3 481.619 0.974 20 0 JCADHO Cc1ccn2c(c1)ncc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+])c2=O ZINC001201263683 1069884703 /nfs/dbraw/zinc/88/47/03/1069884703.db2.gz SJIPVRVCIGBSAZ-CRSCNPSYSA-N 1 3 475.590 0.912 20 0 JCADHO Cc1ccn2c(c1)ncc(C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+])c2=O ZINC001201263684 1069884573 /nfs/dbraw/zinc/88/45/73/1069884573.db2.gz SJIPVRVCIGBSAZ-MEJLMSFOSA-N 1 3 475.590 0.912 20 0 JCADHO Cc1ccn2c(c1)ncc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+])c2=O ZINC001201263686 1069884620 /nfs/dbraw/zinc/88/46/20/1069884620.db2.gz SJIPVRVCIGBSAZ-ULCXYMGNSA-N 1 3 475.590 0.912 20 0 JCADHO Cc1ccn2c(c1)ncc(C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+])c2=O ZINC001201263687 1069884535 /nfs/dbraw/zinc/88/45/35/1069884535.db2.gz SJIPVRVCIGBSAZ-XWSUANRCSA-N 1 3 475.590 0.912 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc3c(c2)ncn(C)c3=O)[C@H](O)OC(C)(C)C)C1 ZINC001201345095 1069889335 /nfs/dbraw/zinc/88/93/35/1069889335.db2.gz UDWVLNCKUNIVNV-GDXBKOIYSA-N 1 3 475.590 0.843 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc3c(c2)ncn(C)c3=O)[C@H](O)OC(C)(C)C)C1 ZINC001201345098 1069889509 /nfs/dbraw/zinc/88/95/09/1069889509.db2.gz UDWVLNCKUNIVNV-KFZJGTOESA-N 1 3 475.590 0.843 20 0 JCADHO CN(C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc3c(c2)ncn(C)c3=O)[C@@H](O)OC(C)(C)C)C1 ZINC001201345101 1069889087 /nfs/dbraw/zinc/88/90/87/1069889087.db2.gz UDWVLNCKUNIVNV-OCDZFRPQSA-N 1 3 475.590 0.843 20 0 JCADHO CN(C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(C(=O)c2ccc3c(c2)ncn(C)c3=O)[C@@H](O)OC(C)(C)C)C1 ZINC001201345104 1069889467 /nfs/dbraw/zinc/88/94/67/1069889467.db2.gz UDWVLNCKUNIVNV-VZANJRHRSA-N 1 3 475.590 0.843 20 0 JCADHO Cc1nc2ccccn2c(=O)c1C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001201365286 1069887592 /nfs/dbraw/zinc/88/75/92/1069887592.db2.gz FAFDSAMMGPXWEM-BXQQIEIUSA-N 1 3 475.590 0.912 20 0 JCADHO Cc1nc2ccccn2c(=O)c1C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001201365288 1069887936 /nfs/dbraw/zinc/88/79/36/1069887936.db2.gz FAFDSAMMGPXWEM-LGNZYTDCSA-N 1 3 475.590 0.912 20 0 JCADHO Cc1nc2ccccn2c(=O)c1C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001201365291 1069887975 /nfs/dbraw/zinc/88/79/75/1069887975.db2.gz FAFDSAMMGPXWEM-USAWPYOZSA-N 1 3 475.590 0.912 20 0 JCADHO Cc1nc2ccccn2c(=O)c1C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001201365293 1069887770 /nfs/dbraw/zinc/88/77/70/1069887770.db2.gz FAFDSAMMGPXWEM-VDGYJLDDSA-N 1 3 475.590 0.912 20 0 JCADHO COC(=O)c1cncc(S(=O)(=O)N2CCC(N3CCC([NH+]4CCN(C)CC4)CC3)CC2)c1 ZINC001201850699 1069913618 /nfs/dbraw/zinc/91/36/18/1069913618.db2.gz FBQCWXHOGHBXHO-UHFFFAOYSA-N 1 3 465.620 0.733 20 0 JCADHO CN1CCN(Cc2cccc(-c3noc([C@@H]4CCCN4C(=O)[C@@H]([NH3+])CCC(N)=O)n3)c2)CC1 ZINC001212076619 1070002711 /nfs/dbraw/zinc/00/27/11/1070002711.db2.gz LPSHHVUWUCWDOH-OALUTQOASA-N 1 3 455.563 0.740 20 0 JCADHO CC[C@H](C)[N@@H+](C)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC001545670677 1070287457 /nfs/dbraw/zinc/28/74/57/1070287457.db2.gz UKJLHQXUAFNQBX-FHWLQOOXSA-N 1 3 460.627 0.702 20 0 JCADHO CC[C@H](C)[N@H+](C)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC001545670677 1070287443 /nfs/dbraw/zinc/28/74/43/1070287443.db2.gz UKJLHQXUAFNQBX-FHWLQOOXSA-N 1 3 460.627 0.702 20 0 JCADHO CC[C@H](C)[N@@H+](C)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC001545670678 1070287575 /nfs/dbraw/zinc/28/75/75/1070287575.db2.gz UKJLHQXUAFNQBX-GBESFXJTSA-N 1 3 460.627 0.702 20 0 JCADHO CC[C@H](C)[N@H+](C)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC001545670678 1070287560 /nfs/dbraw/zinc/28/75/60/1070287560.db2.gz UKJLHQXUAFNQBX-GBESFXJTSA-N 1 3 460.627 0.702 20 0 JCADHO CC[C@H](C)[N@@H+](C)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC001545670679 1070287263 /nfs/dbraw/zinc/28/72/63/1070287263.db2.gz UKJLHQXUAFNQBX-IPMKNSEASA-N 1 3 460.627 0.702 20 0 JCADHO CC[C@H](C)[N@H+](C)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC001545670679 1070287242 /nfs/dbraw/zinc/28/72/42/1070287242.db2.gz UKJLHQXUAFNQBX-IPMKNSEASA-N 1 3 460.627 0.702 20 0 JCADHO CC[C@H](C)[N@@H+](C)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC001545670680 1070287348 /nfs/dbraw/zinc/28/73/48/1070287348.db2.gz UKJLHQXUAFNQBX-OTWHNJEPSA-N 1 3 460.627 0.702 20 0 JCADHO CC[C@H](C)[N@H+](C)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC001545670680 1070287333 /nfs/dbraw/zinc/28/73/33/1070287333.db2.gz UKJLHQXUAFNQBX-OTWHNJEPSA-N 1 3 460.627 0.702 20 0 JCADHO C[NH+]1CCC(N2CCC(NC(=O)[C@H](CCC(N)=O)N3C(=O)c4ccccc4C3=O)CC2)CC1 ZINC001626166725 1071270352 /nfs/dbraw/zinc/27/03/52/1071270352.db2.gz YELNIEXPYZCJJU-FQEVSTJZSA-N 1 3 455.559 0.592 20 0 JCADHO C[NH+]1CCC(N2CCC(NC(=O)[C@@H](CCC(N)=O)N3C(=O)c4ccccc4C3=O)CC2)CC1 ZINC001626166726 1071270547 /nfs/dbraw/zinc/27/05/47/1071270547.db2.gz YELNIEXPYZCJJU-HXUWFJFHSA-N 1 3 455.559 0.592 20 0 JCADHO