smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cccs1 ZINC000000627369 193861507 /nfs/dbraw/zinc/86/15/07/193861507.db2.gz AEDJTNAZBMBZFL-LYPXWFNGSA-N 0 0 439.562 2.536 50 10 IFCARN O=C(CN1C(=O)N/C(=C\c2ccc(N3CCOCC3)cc2)C1=O)Nc1ccc(Cl)cc1 ZINC000009846152 132330011 /nfs/dbraw/zinc/33/00/11/132330011.db2.gz RDKUZEYMUMAUFE-UYRXBGFRSA-N 0 0 440.887 2.708 50 10 IFCARN COc1ccc(N2CCN(S(=O)(=O)CCCNC(=O)CC3CCCCC3)CC2)cc1 ZINC000011796459 132340235 /nfs/dbraw/zinc/34/02/35/132340235.db2.gz FXZONMZTZNXEBV-UHFFFAOYSA-N 0 0 437.606 2.624 50 10 IFCARN O=C(/C=C/c1cnn(-c2ccccc2)c1)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 ZINC000013164708 132346222 /nfs/dbraw/zinc/34/62/22/132346222.db2.gz YHJQHZVVEZJPQO-YSESTWPTSA-N 0 0 444.491 2.539 50 10 IFCARN CC(=O)N1CCN(c2ccc(C(=O)N(C)Cc3ccc(N(C)C)cc3)cc2[N+](=O)[O-])CC1 ZINC000012609864 519592974 /nfs/dbraw/zinc/59/29/74/519592974.db2.gz HFRDYQWFZGWQJC-UHFFFAOYSA-N 0 0 439.516 2.602 50 10 IFCARN CCCNC(=O)N(CCOC)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccccc1 ZINC000035960705 519883464 /nfs/dbraw/zinc/88/34/64/519883464.db2.gz PDLAUEIBCMDWQZ-NRFANRHFSA-N 0 0 425.533 2.771 50 10 IFCARN CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)O[C@H](C)C2)SC1=S ZINC000012614434 521514054 /nfs/dbraw/zinc/51/40/54/521514054.db2.gz JEZMYYRPVZLFMZ-LFVFQHRSSA-N 0 0 444.582 2.838 50 10 IFCARN COC(=O)C1=C(C)SC(c2c(-c3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)C1=O ZINC000020897028 521758553 /nfs/dbraw/zinc/75/85/53/521758553.db2.gz JDHSRGQQCVNJMI-UHFFFAOYSA-N 0 0 425.466 2.761 50 10 IFCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1 ZINC000012565509 522172376 /nfs/dbraw/zinc/17/23/76/522172376.db2.gz NCISAPFQEBMEKW-IBGZPJMESA-N 0 0 429.542 2.617 50 10 IFCARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(Cl)s2)N2CCOCC2)cc1 ZINC000020604086 522243807 /nfs/dbraw/zinc/24/38/07/522243807.db2.gz GTFJPRLJJDZQMB-MRXNPFEDSA-N 0 0 429.995 2.819 50 10 IFCARN CN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc2c(c1)OCO2)C(=O)NC(C)(C)C ZINC000035963476 522451376 /nfs/dbraw/zinc/45/13/76/522451376.db2.gz ZSXKRXHGQGDEGS-GOSISDBHSA-N 0 0 439.516 2.871 50 10 IFCARN COc1cc(OC)cc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)c1 ZINC000021886894 522852575 /nfs/dbraw/zinc/85/25/75/522852575.db2.gz ULXAUWDETZHRSJ-DEOSSOPVSA-N 0 0 439.556 2.890 50 10 IFCARN CO[C@H]1C=C[C@@](CNC(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)(OC)O1 ZINC000016992562 523961427 /nfs/dbraw/zinc/96/14/27/523961427.db2.gz UOQXCKNMDRWCRU-OXQOHEQNSA-N 0 0 444.469 2.911 50 10 IFCARN COc1cccc([C@H]2N[C@@H](c3cccc(OC)c3O)[C@@H]([N+](=O)[O-])C(C)(C)[C@H]2[N+](=O)[O-])c1O ZINC000012384073 524186441 /nfs/dbraw/zinc/18/64/41/524186441.db2.gz ZTPKNMMKKOGLOR-OBMJPTGESA-N 0 0 447.444 2.817 50 10 IFCARN COc1ccc(N2CCN(C(=O)CCn3nc(-c4ccc(F)cc4)ccc3=O)CC2)cc1 ZINC000041252924 524410298 /nfs/dbraw/zinc/41/02/98/524410298.db2.gz ZXAVNPMMXSSQTO-UHFFFAOYSA-N 0 0 436.487 2.797 50 10 IFCARN COc1ccc(N2CCN(C(=O)CNC(=O)N3CCc4c5ccccc5[nH]c4C3)CC2)cc1 ZINC000012322929 524410428 /nfs/dbraw/zinc/41/04/28/524410428.db2.gz PSTYUSGFFJOUFK-UHFFFAOYSA-N 0 0 447.539 2.593 50 10 IFCARN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(c4ncnc5onc(C)c54)C3)CC2)cc1 ZINC000020945339 524416922 /nfs/dbraw/zinc/41/69/22/524416922.db2.gz INYJQJOZOXXCTC-KRWDZBQOSA-N 0 0 436.516 2.500 50 10 IFCARN COc1ccc(N2CCN(C(=O)c3ccc(CN4c5ccnn5CCC4=O)cc3)CC2)cc1 ZINC000020938160 524419767 /nfs/dbraw/zinc/41/97/67/524419767.db2.gz XGCTXQHRUHFKJQ-UHFFFAOYSA-N 0 0 445.523 2.791 50 10 IFCARN COc1ccc(OC)c([C@H]2CC(c3cccn3C)=NN2C(=O)CN(C)C(=O)NC(C)C)c1 ZINC000035964023 524912404 /nfs/dbraw/zinc/91/24/04/524912404.db2.gz PWZWQHRJUSBCQZ-HXUWFJFHSA-N 0 0 441.532 2.770 50 10 IFCARN CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCSCC2)SC1=S ZINC000002401622 535425043 /nfs/dbraw/zinc/42/50/43/535425043.db2.gz AKQZGEOSIVWCOE-UVTDQMKNSA-N 0 0 432.596 2.777 50 10 IFCARN COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000001185889 555673925 /nfs/dbraw/zinc/67/39/25/555673925.db2.gz BOHFDJDBWCHSHM-UHFFFAOYSA-N 0 0 441.465 2.781 50 10 IFCARN CCN1C(=O)/C(=C\c2c(NC[C@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S ZINC000034877120 555926273 /nfs/dbraw/zinc/92/62/73/555926273.db2.gz BLPPVARUMYHGMU-QQFZQELXSA-N 0 0 430.555 2.815 50 10 IFCARN COc1ccc(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N(C)C3=O)C2=O)cc1 ZINC000009186716 556250769 /nfs/dbraw/zinc/25/07/69/556250769.db2.gz UVCISKXUEGCZPI-ZCXUNETKSA-N 0 0 439.518 2.882 50 10 IFCARN COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)cc(OC)c1OC ZINC000013750619 556298976 /nfs/dbraw/zinc/29/89/76/556298976.db2.gz JXMPDLQLMJFEDW-YBEGLDIGSA-N 0 0 446.506 2.964 50 10 IFCARN O=C(CCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)N1CCOCC1 ZINC000011852319 556367421 /nfs/dbraw/zinc/36/74/21/556367421.db2.gz ORTSPDFMZCHVFI-SDNWHVSQSA-N 0 0 441.372 2.899 50 10 IFCARN COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(N2CCOCC2)cc1OC ZINC000015107474 556504550 /nfs/dbraw/zinc/50/45/50/556504550.db2.gz XFXNCXFOYQYRGP-UHFFFAOYSA-N 0 0 432.473 2.819 50 10 IFCARN CN(C)c1ccc(CN(C(=O)c2cc(=O)c3ccccc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000015831340 556554863 /nfs/dbraw/zinc/55/48/63/556554863.db2.gz DCTGTICXFBUCKM-GOSISDBHSA-N 0 0 440.521 2.689 50 10 IFCARN COCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCCCC2)SC1=S ZINC000034704674 556581176 /nfs/dbraw/zinc/58/11/76/556581176.db2.gz OUYHVIFXYKOPNB-FYWRMAATSA-N 0 0 430.555 2.532 50 10 IFCARN COC(=O)C[C@@H](c1ccc(O)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409414387 556639712 /nfs/dbraw/zinc/63/97/12/556639712.db2.gz UVVNZJZBAAORPA-SFHVURJKSA-N 0 0 439.464 2.917 50 10 IFCARN COC(=O)c1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3nnc(C)s3)C2=O)cc1 ZINC000017044568 556654039 /nfs/dbraw/zinc/65/40/39/556654039.db2.gz GNEJKADRGVXSCS-LCYFTJDESA-N 0 0 448.551 2.863 50 10 IFCARN Cc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000013574306 556698985 /nfs/dbraw/zinc/69/89/85/556698985.db2.gz IBVLBPURCVSNNA-YGHDLIBZSA-N 0 0 441.538 2.775 50 10 IFCARN CN(C)S(=O)(=O)c1ccc(NC(=O)N(Cc2ccccc2O)C[C@H]2CCCO2)cc1 ZINC000058168986 556767364 /nfs/dbraw/zinc/76/73/64/556767364.db2.gz DPOXWQHDSPXMPS-GOSISDBHSA-N 0 0 433.530 2.856 50 10 IFCARN COC(=O)c1sc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000059842290 556804903 /nfs/dbraw/zinc/80/49/03/556804903.db2.gz CTEKAJMKNRMRCR-UHFFFAOYSA-N 0 0 430.935 2.708 50 10 IFCARN CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000020025315 556967397 /nfs/dbraw/zinc/96/73/97/556967397.db2.gz GGOIWHVMLVAWGB-JWGURIENSA-N 0 0 448.523 2.806 50 10 IFCARN Cc1cc(C)c(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)c(C)c1 ZINC000023080582 556997964 /nfs/dbraw/zinc/99/79/64/556997964.db2.gz LRRMORXQIKKQAC-HSZRJFAPSA-N 0 0 444.645 2.945 50 10 IFCARN CN1CCN(C2=NC(=O)/C(=C\c3ccccc3OS(=O)(=O)c3ccccc3)S2)CC1 ZINC000023109645 557004211 /nfs/dbraw/zinc/00/42/11/557004211.db2.gz FEASKJVKZUJPBY-XDJHFCHBSA-N 0 0 443.550 2.672 50 10 IFCARN O=C(C1=CN(c2ccc3c(c2)CCC3)c2cc(F)ccc2S1(=O)=O)N1CCOCC1 ZINC000049004022 557092250 /nfs/dbraw/zinc/09/22/50/557092250.db2.gz FAQAKDXQFCHMEW-UHFFFAOYSA-N 0 0 428.485 2.940 50 10 IFCARN Cc1cccc(NC(=O)COc2ccc(Cl)cc2C=C2C(=O)NC(=S)NC2=O)c1 ZINC000000661356 557114370 /nfs/dbraw/zinc/11/43/70/557114370.db2.gz RWTVHXHVCCNYHZ-UHFFFAOYSA-N 0 0 429.885 2.580 50 10 IFCARN CCOC(=O)N1CCC(NC(=O)COC(=O)c2cc(C)n(-c3ccccc3)c2C)CC1 ZINC000049581083 557116296 /nfs/dbraw/zinc/11/62/96/557116296.db2.gz HWFHNNWIYFOALQ-UHFFFAOYSA-N 0 0 427.501 2.988 50 10 IFCARN CN(C)c1ccc2c(c1)OCCN2C(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O ZINC000072303728 557229708 /nfs/dbraw/zinc/22/97/08/557229708.db2.gz UUHWUAPUSZESAG-KRWDZBQOSA-N 0 0 435.480 2.567 50 10 IFCARN CCN(CC)c1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1 ZINC000026534045 557243766 /nfs/dbraw/zinc/24/37/66/557243766.db2.gz SWOYTVJKOFNSJQ-XSFVSMFZSA-N 0 0 436.512 2.635 50 10 IFCARN Cc1ccc(NC(=O)c2nnc(COCC(=O)NCc3ccc(N(C)C)cc3)s2)cc1 ZINC000032987492 557321831 /nfs/dbraw/zinc/32/18/31/557321831.db2.gz HGZJOYLQCGPCTA-UHFFFAOYSA-N 0 0 439.541 2.998 50 10 IFCARN CCCCC(=O)c1c(C)c(C(=O)OC(C)C)sc1NC=C1C(=O)NC(=S)NC1=O ZINC000040476943 557752648 /nfs/dbraw/zinc/75/26/48/557752648.db2.gz NIYTZFUOOYYHMZ-UHFFFAOYSA-N 0 0 437.543 2.821 50 10 IFCARN CCOC(=O)c1sc(N2N=C(C)/C(=C\c3ccc(OCC(=O)OC)cc3)C2=O)nc1C ZINC000008815823 562964386 /nfs/dbraw/zinc/96/43/86/562964386.db2.gz AKBGLCIGQGUMLW-MHWRWJLKSA-N 0 0 443.481 2.986 50 10 IFCARN COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NCCCn2ccnc2)C1=O ZINC000009187673 562967992 /nfs/dbraw/zinc/96/79/92/562967992.db2.gz WFNINZKWWGKZRR-LGMDPLHJSA-N 0 0 430.555 2.690 50 10 IFCARN COc1ccc(OCCn2c(C)c(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)cc1 ZINC000008450626 568793159 /nfs/dbraw/zinc/79/31/59/568793159.db2.gz LNRSAPAPWKYCQN-UHFFFAOYSA-N 0 0 435.505 2.952 50 10 IFCARN C[N+]1(Cc2ccccc2)CCC(NC=C2C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)CC1 ZINC000006202649 568879235 /nfs/dbraw/zinc/87/92/35/568879235.db2.gz BPXJVDHCUFDPEY-UHFFFAOYSA-O 0 0 425.553 2.680 50 10 IFCARN CCn1c(=O)c(=C2Sc3ccccc3N2C)sc1=C1C(=O)N(c2ccccc2)N=C1C ZINC000252674257 568902679 /nfs/dbraw/zinc/90/26/79/568902679.db2.gz RWBUYKVRGXTDHT-UHFFFAOYSA-N 0 0 448.573 2.811 50 10 IFCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4C)C(=O)[C@H]3[C@H](C(C)=O)N21 ZINC000245255937 568913786 /nfs/dbraw/zinc/91/37/86/568913786.db2.gz MPGMMJMMBUVGGF-ZDFPQIBNSA-N 0 0 447.447 2.891 50 10 IFCARN COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1O ZINC000001958835 568923812 /nfs/dbraw/zinc/92/38/12/568923812.db2.gz SVTAKWRIZCUNOH-OQLLNIDSSA-N 0 0 431.451 2.855 50 10 IFCARN CCC(=O)N1CCc2sc(S(=O)(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2C1 ZINC000065196181 569115531 /nfs/dbraw/zinc/11/55/31/569115531.db2.gz LLVLCKONEZBBQX-UHFFFAOYSA-N 0 0 449.598 2.562 50 10 IFCARN CN(C)c1ccc(CNC(=O)C2CCN(c3cc(N4CCSCC4)ncn3)CC2)cc1 ZINC000065237201 569119661 /nfs/dbraw/zinc/11/96/61/569119661.db2.gz MHOWZSFNAFGSBM-UHFFFAOYSA-N 0 0 440.617 2.629 50 10 IFCARN COc1ccc(N2CCN(C(=O)COc3c(=O)ccn(CCC(C)C)c3C)CC2)cc1 ZINC000524732283 569126706 /nfs/dbraw/zinc/12/67/06/569126706.db2.gz FRQJEOQZRBJEQY-UHFFFAOYSA-N 0 0 427.545 2.939 50 10 IFCARN CN(C)C(=O)c1cc2c(s1)CC[C@H](C(=O)NCc1ccc(N3CCOCC3)cc1)C2 ZINC000065273110 569129220 /nfs/dbraw/zinc/12/92/20/569129220.db2.gz FVBLDAWGDFUMND-KRWDZBQOSA-N 0 0 427.570 2.708 50 10 IFCARN O=C(Cn1ncc(Cl)c(Cl)c1=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000036778974 569137922 /nfs/dbraw/zinc/13/79/22/569137922.db2.gz WEQJGSJKPZFLIX-UHFFFAOYSA-N 0 0 428.231 2.964 50 10 IFCARN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)cc1 ZINC000016838404 569162734 /nfs/dbraw/zinc/16/27/34/569162734.db2.gz OVHMPNOKVVYHJW-QHCPKHFHSA-N 0 0 436.556 2.506 50 10 IFCARN COC(=O)C[C@@H](c1ccc(O)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253413579 569266030 /nfs/dbraw/zinc/26/60/30/569266030.db2.gz VDPIVRZKZPWAIS-SFHVURJKSA-N 0 0 439.464 2.917 50 10 IFCARN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)C(=N)N21 ZINC000020205787 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COc1ccc(N2CCN(c3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])CC2)cc1 ZINC000009714014 132327107 /nfs/dbraw/zinc/32/71/07/132327107.db2.gz URYMCFCFTBQNDE-UHFFFAOYSA-N 0 0 446.529 2.715 50 10 IFCARN COc1ccc(N2CCN(C(=O)CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000010053911 132334232 /nfs/dbraw/zinc/33/42/32/132334232.db2.gz RPBFNHSIENPAFI-JOCHJYFZSA-N 0 0 437.540 2.952 50 10 IFCARN COc1cccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)c1 ZINC000013008377 132341967 /nfs/dbraw/zinc/34/19/67/132341967.db2.gz KGQJGXULHWEAKM-XMMPIXPASA-N 0 0 439.556 2.646 50 10 IFCARN CC(C)Nc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000012377903 519741713 /nfs/dbraw/zinc/74/17/13/519741713.db2.gz VPAJNTGMULFVBV-OJNRTJSBSA-N 0 0 430.555 2.895 50 10 IFCARN CCCNC(=O)N(CCOC)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(F)cc1 ZINC000035963299 519883160 /nfs/dbraw/zinc/88/31/60/519883160.db2.gz RQUSAGPWYQRXGH-NRFANRHFSA-N 0 0 443.523 2.910 50 10 IFCARN CCOC(=O)CN1C(=O)/C(=C2/SC(=S)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000012413332 520773622 /nfs/dbraw/zinc/77/36/22/520773622.db2.gz BZBJHDYGYBFWAA-WUKNDPDISA-N 0 0 428.491 2.961 50 10 IFCARN CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n32)cc1 ZINC000021537463 521497407 /nfs/dbraw/zinc/49/74/07/521497407.db2.gz BSEIHZNUAAAOCB-UHFFFAOYSA-N 0 0 439.453 2.585 50 10 IFCARN COc1cc(/C=C2/C(=N)N3c4ccc(S(C)(=O)=O)cc4SC3=NC2=O)ccc1O ZINC000016956846 521946363 /nfs/dbraw/zinc/94/63/63/521946363.db2.gz BCCIJXUZFKJMGA-NHSARVKJSA-N 0 0 429.479 2.673 50 10 IFCARN COc1cc(NC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc(OC)c1 ZINC000035597242 522695579 /nfs/dbraw/zinc/69/55/79/522695579.db2.gz RFRDKMJZTOLXPN-QHCPKHFHSA-N 0 0 440.544 2.891 50 10 IFCARN COc1cc(OC)cc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)c1 ZINC000021886892 522854691 /nfs/dbraw/zinc/85/46/91/522854691.db2.gz ULXAUWDETZHRSJ-XMMPIXPASA-N 0 0 439.556 2.890 50 10 IFCARN CO[C@@H]1C=C[C@@](CNC(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)(OC)O1 ZINC000016992565 523556038 /nfs/dbraw/zinc/55/60/38/523556038.db2.gz 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CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)O[C@H](C)C2)SC1=S ZINC000006512437 535425200 /nfs/dbraw/zinc/42/52/00/535425200.db2.gz JEZMYYRPVZLFMZ-SHLZMMBASA-N 0 0 444.582 2.838 50 10 IFCARN COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1 ZINC000000686831 536680404 /nfs/dbraw/zinc/68/04/04/536680404.db2.gz KTJZHHSSRHCNKV-UHFFFAOYSA-N 0 0 445.585 2.590 50 10 IFCARN COc1ccc(N2CCN(C(=O)[C@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)CC2)cc1 ZINC000002890398 536688502 /nfs/dbraw/zinc/68/85/02/536688502.db2.gz ZXUOMOXAVRUDKH-SFHVURJKSA-N 0 0 431.558 2.507 50 10 IFCARN COc1ccc(N2CCN(C3=N[C@H](C(=O)Nc4ccc(C(C)C)cc4)CC(=O)N3)CC2)cc1 ZINC000008758171 536693422 /nfs/dbraw/zinc/69/34/22/536693422.db2.gz VXFJNFPMWWEFBT-QFIPXVFZSA-N 0 0 449.555 2.824 50 10 IFCARN COCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCC(C)CC2)SC1=S ZINC000008915465 536853438 /nfs/dbraw/zinc/85/34/38/536853438.db2.gz FNBKOPNNQMXZGY-SSZFMOIBSA-N 0 0 444.582 2.778 50 10 IFCARN COc1cc(C(=O)NN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)ccc1O 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/nfs/dbraw/zinc/30/03/89/556300389.db2.gz JEZMYYRPVZLFMZ-PKDFBKMWSA-N 0 0 444.582 2.838 50 10 IFCARN COC(=O)c1c2c(sc1NC(=O)[C@@H]1CC(=O)NN1Cc1ccccc1)C[C@@H](C)CC2 ZINC000009971463 556319479 /nfs/dbraw/zinc/31/94/79/556319479.db2.gz ZXPWGQPXMQOBBW-BBRMVZONSA-N 0 0 427.526 2.904 50 10 IFCARN COc1ccc(N2CCN(C(=O)COc3ccc(Cl)cc3-n3cnnc3)CC2)cc1 ZINC000032646741 556412758 /nfs/dbraw/zinc/41/27/58/556412758.db2.gz AFZYKAAKROEFSW-UHFFFAOYSA-N 0 0 427.892 2.657 50 10 IFCARN COc1ccc2c(c1)CCCN2CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000032853396 556431925 /nfs/dbraw/zinc/43/19/25/556431925.db2.gz CQMOGQUFLVVFLI-UHFFFAOYSA-N 0 0 432.542 2.548 50 10 IFCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C)C3=O)c(NCCCn3ccnc3)nc12 ZINC000013208743 556498991 /nfs/dbraw/zinc/49/89/91/556498991.db2.gz XHKMCFMSYGVFFR-RVDMUPIBSA-N 0 0 440.554 2.533 50 10 IFCARN COc1cccc(/C=C2\SC(=S)N(CC(=O)NCCc3ccc(O)cc3)C2=O)c1 ZINC000013572319 556522794 /nfs/dbraw/zinc/52/27/94/556522794.db2.gz RYTWEKARMOUZRL-PDGQHHTCSA-N 0 0 428.535 2.961 50 10 IFCARN CN(CC(=O)c1ccc(O)c(O)c1)C(=O)CN1C(=O)SC(=Cc2ccccc2F)C1=O ZINC000013572340 556522908 /nfs/dbraw/zinc/52/29/08/556522908.db2.gz CPCWEEHVEXIRSC-NVMNQCDNSA-N 0 0 444.440 2.615 50 10 IFCARN COc1c(Br)cc(Br)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000004424601 556526890 /nfs/dbraw/zinc/52/68/90/556526890.db2.gz OEZAPBJMAZZONT-UHFFFAOYSA-N 0 0 432.068 2.654 50 10 IFCARN CCCCN1c2ccccc2/C(=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)C1=O ZINC000013618700 556535922 /nfs/dbraw/zinc/53/59/22/556535922.db2.gz CIJKDQHPTCBKFP-KXEGMRRWSA-N 0 0 436.580 2.592 50 10 IFCARN CC(NCc1ccc(S(N)(=O)=O)cc1)=C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000013627441 556537738 /nfs/dbraw/zinc/53/77/38/556537738.db2.gz YDFXIKBOHKQAMI-LDADJPATSA-N 0 0 441.538 2.730 50 10 IFCARN CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(C=C3SC(=S)NC3=O)c2)cc1 ZINC000015836704 556555588 /nfs/dbraw/zinc/55/55/88/556555588.db2.gz UWLACKFHMOKFJL-YBEGLDIGSA-N 0 0 434.520 2.902 50 10 IFCARN CN(C)c1ccc(CNC(=O)COCc2nnc(C(=O)Nc3cccc(F)c3)s2)cc1 ZINC000032987751 556608154 /nfs/dbraw/zinc/60/81/54/556608154.db2.gz UWGPAYMRLNAEOJ-UHFFFAOYSA-N 0 0 443.504 2.829 50 10 IFCARN COC(=O)C[C@H](c1cccc(O)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409414299 556639723 /nfs/dbraw/zinc/63/97/23/556639723.db2.gz SNOZUFXLKFYLIK-GOSISDBHSA-N 0 0 439.464 2.917 50 10 IFCARN CC(C)S(=O)(=O)N1CCN(Cc2c3c(C(=O)c4ccco4)coc3ccc2O)CC1 ZINC000252484243 556690202 /nfs/dbraw/zinc/69/02/02/556690202.db2.gz FSRFLEJSXLGHOY-UHFFFAOYSA-N 0 0 432.498 2.818 50 10 IFCARN CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Br)cc1Cl ZINC000013656028 556707433 /nfs/dbraw/zinc/70/74/33/556707433.db2.gz FWAIHMOSLLUMFA-HBZGRHIISA-N 0 0 432.727 2.804 50 10 IFCARN CCOc1ccccc1Nc1nc(N)nc(CN2CCN(c3ccc(OC)cc3)CC2)n1 ZINC000054274364 556729794 /nfs/dbraw/zinc/72/97/94/556729794.db2.gz VEGPXVOOSAJTSE-UHFFFAOYSA-N 0 0 435.532 2.927 50 10 IFCARN COc1ccc(N2CCN([C@@H]3CCCN(C(=O)c4cn5ccsc5n4)C3)CC2)cc1 ZINC000055100252 556734595 /nfs/dbraw/zinc/73/45/95/556734595.db2.gz YHTUQZYZNUCNND-GOSISDBHSA-N 0 0 425.558 2.831 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HTYGTRUKSMNXEQ-GOSISDBHSA-N 0 0 445.475 2.692 50 10 IFCARN COc1ccc(N2CCN(C(=O)Cn3nc(C)c4sc(C(C)C)nc4c3=O)CC2)cc1 ZINC000096400136 569400428 /nfs/dbraw/zinc/40/04/28/569400428.db2.gz YAWPBAYMMHNYPB-UHFFFAOYSA-N 0 0 441.557 2.642 50 10 IFCARN COc1c(Br)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1Br ZINC000002922780 569425514 /nfs/dbraw/zinc/42/55/14/569425514.db2.gz VFCDWMVUEGWUGB-UHFFFAOYSA-N 0 0 432.068 2.654 50 10 IFCARN COc1ccc(N2CCN(C(=O)Cn3c(=O)cc(C)nc3-c3ccc(F)cc3)CC2)cc1 ZINC000057477927 569435800 /nfs/dbraw/zinc/43/58/00/569435800.db2.gz YZMGLPKTZGALBX-UHFFFAOYSA-N 0 0 436.487 2.715 50 10 IFCARN CCNc1nc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2c(NCC)n1 ZINC000003299021 569444926 /nfs/dbraw/zinc/44/49/26/569444926.db2.gz RRCMJMMUAJDQNT-UHFFFAOYSA-N 0 0 429.535 2.723 50 10 IFCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3nc4nccc(C)n4n3)c2C)cc1 ZINC000003392965 569449343 /nfs/dbraw/zinc/44/93/43/569449343.db2.gz CXCNLEHNHJBJDW-UHFFFAOYSA-N 0 0 447.451 2.667 50 10 IFCARN COc1ccc2c(c1)C=C[C@@H]1[C@H]3C(=O)N(c4ccc(OC)cc4OC)C(=O)[C@H]3[C@@H](C(C)=O)N21 ZINC000008964757 569491288 /nfs/dbraw/zinc/49/12/88/569491288.db2.gz NPGISMYLIOWKBB-JMJGKCIBSA-N 0 0 448.475 2.691 50 10 IFCARN C[C@@H](Oc1ccc(F)cc1)C(=O)N(Cc1ccc(N(C)C)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000009210102 569511614 /nfs/dbraw/zinc/51/16/14/569511614.db2.gz SDCUKTCFDLOLLH-UZLBHIALSA-N 0 0 434.533 2.875 50 10 IFCARN O=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)NC1CCCCC1 ZINC000009438669 569534952 /nfs/dbraw/zinc/53/49/52/569534952.db2.gz SXCDGAGMCXIUBR-UHFFFAOYSA-N 0 0 436.420 2.976 50 10 IFCARN Nc1c(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])ccc2c1C(=O)c1ccccc1C2=O ZINC000009441248 569535308 /nfs/dbraw/zinc/53/53/08/569535308.db2.gz ZGFMJCCTADQJPM-UHFFFAOYSA-N 0 0 445.387 2.748 50 10 IFCARN Cc1cc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1-c1ccc(C)cc1 ZINC000009670838 569558410 /nfs/dbraw/zinc/55/84/10/569558410.db2.gz ZLBPWSPAZOXAHO-UHFFFAOYSA-N 0 0 439.903 2.686 50 10 IFCARN COc1ccc(N2CCN(C(=O)c3cn(-c4cc(-c5nc(C)no5)ccn4)cn3)CC2)cc1 ZINC000071768228 569580647 /nfs/dbraw/zinc/58/06/47/569580647.db2.gz GJLPROJZGXJXRM-UHFFFAOYSA-N 0 0 445.483 2.597 50 10 IFCARN Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(=O)n2c1 ZINC000001246394 132240715 /nfs/dbraw/zinc/24/07/15/132240715.db2.gz ZGLBSRLJMNAECV-YBEGLDIGSA-N 0 0 444.582 2.697 50 10 IFCARN Cc1ccccc1N1C(=O)C(=CNN2CCOCC2)C(=O)N(c2ccccc2C)C1=S ZINC000001303325 132241401 /nfs/dbraw/zinc/24/14/01/132241401.db2.gz YJOODJXVBBLVEW-UHFFFAOYSA-N 0 0 436.537 2.689 50 10 IFCARN COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000003555400 132265976 /nfs/dbraw/zinc/26/59/76/132265976.db2.gz ZKEJMJJJFXIMQQ-UHFFFAOYSA-N 0 0 433.302 2.963 50 10 IFCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4ccno4)cc3OC)CC2)cc1 ZINC000008607851 132287368 /nfs/dbraw/zinc/28/73/68/132287368.db2.gz ZYDPXXUKKHIVRY-UHFFFAOYSA-N 0 0 429.498 2.870 50 10 IFCARN O=C(CN1C(=O)N/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)Nc1ccc(Cl)cc1 ZINC000008815784 132294845 /nfs/dbraw/zinc/29/48/45/132294845.db2.gz RDKUZEYMUMAUFE-CPNJWEJPSA-N 0 0 440.887 2.708 50 10 IFCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009221398 132309476 /nfs/dbraw/zinc/30/94/76/132309476.db2.gz PHYXQFPMYWKMTA-UHFFFAOYSA-N 0 0 443.569 2.580 50 10 IFCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(C(=O)N4CCCC4)s3)CC2)cc1 ZINC000009833119 132329557 /nfs/dbraw/zinc/32/95/57/132329557.db2.gz ICUZVBXZMNCOBD-UHFFFAOYSA-N 0 0 435.571 2.504 50 10 IFCARN COc1ccc(N2CCN(C(=O)C[C@H]3CSc4nc5c(c(=O)n43)CCCC5)CC2)cc1 ZINC000011613622 132338300 /nfs/dbraw/zinc/33/83/00/132338300.db2.gz ZRYFFBQADADYOD-KRWDZBQOSA-N 0 0 440.569 2.516 50 10 IFCARN O=c1c(Cl)c(N2CCN(Cc3cc4c(cc3O)OCO4)CC2)cnn1-c1ccccc1 ZINC000013117297 132345094 /nfs/dbraw/zinc/34/50/94/132345094.db2.gz RSQYHKCBPKYBHQ-UHFFFAOYSA-N 0 0 440.887 2.642 50 10 IFCARN CCCNC(=O)N(CCOC)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(F)cc1 ZINC000035963301 519882997 /nfs/dbraw/zinc/88/29/97/519882997.db2.gz RQUSAGPWYQRXGH-OAQYLSRUSA-N 0 0 443.523 2.910 50 10 IFCARN CCN(C(=O)[C@H](C)OC(=O)c1cc(C)n(-c2ccccc2)c1C)[C@H]1CCS(=O)(=O)C1 ZINC000015811906 520042377 /nfs/dbraw/zinc/04/23/77/520042377.db2.gz ZOIMTGXHQRSPMI-HKUYNNGSSA-N 0 0 432.542 2.675 50 10 IFCARN CCOc1cc2c(cc1/C=C1\SC(=S)N(CCN3CCOCC3)C1=O)O[C@@H](C)C2 ZINC000012569073 520790673 /nfs/dbraw/zinc/79/06/73/520790673.db2.gz BADYHDFLUBLECC-QIQQCEGHSA-N 0 0 434.583 2.942 50 10 IFCARN COC(=O)C1=C(C)SC(c2c(-c3ccc(OC)cc3)[nH]c3c2c(=O)[nH]c(=O)n3C)C1=O ZINC000020897051 521757643 /nfs/dbraw/zinc/75/76/43/521757643.db2.gz BYWOXTXLPBCMGJ-UHFFFAOYSA-N 0 0 441.465 2.760 50 10 IFCARN COC(=O)C1=C(C)SC(c2c(-c3ccc(OC)c(F)c3)[nH]c3[nH]c(=O)[nH]c(=O)c32)C1=O ZINC000012372144 521758562 /nfs/dbraw/zinc/75/85/62/521758562.db2.gz TVWYYXYWPJGQJU-UHFFFAOYSA-N 0 0 445.428 2.888 50 10 IFCARN COCc1nnc(C(=O)Nc2cccc(C(=O)NCc3ccc(N(C)C)cc3)c2)s1 ZINC000033027618 523250680 /nfs/dbraw/zinc/25/06/80/523250680.db2.gz LBKODNWSFMKCJK-UHFFFAOYSA-N 0 0 425.514 2.933 50 10 IFCARN COc1ccc(CC(=O)NC2=N[C@@H](c3ccc(Br)cc3)CC(=O)N2)cc1OC ZINC000020924561 523898859 /nfs/dbraw/zinc/89/88/59/523898859.db2.gz QGVGSWBIEQJMTO-OAHLLOKOSA-N 0 0 446.301 2.742 50 10 IFCARN CN1CCc2cc([C@@H](CNC(=O)c3cc4ccccc4oc3=O)N3CCOCC3)ccc21 ZINC000022733378 523998381 /nfs/dbraw/zinc/99/83/81/523998381.db2.gz UYQNSTZMCXOHBU-JOCHJYFZSA-N 0 0 433.508 2.589 50 10 IFCARN CN1CCc2cc([C@H](CNC(=O)c3cc4ccccc4oc3=O)N3CCOCC3)ccc21 ZINC000022733381 523999246 /nfs/dbraw/zinc/99/92/46/523999246.db2.gz UYQNSTZMCXOHBU-QFIPXVFZSA-N 0 0 433.508 2.589 50 10 IFCARN Cc1cc(C)c(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1C ZINC000022735687 524322230 /nfs/dbraw/zinc/32/22/30/524322230.db2.gz IQQGCRPTZRWFPU-HSZRJFAPSA-N 0 0 443.613 2.956 50 10 IFCARN COc1ccc(N2CCN(C(=O)COC(=O)c3cc(Cl)c(OC)c(OC)c3)CC2)cc1 ZINC000012606950 524412587 /nfs/dbraw/zinc/41/25/87/524412587.db2.gz CPZJIZHJAFFGJP-UHFFFAOYSA-N 0 0 448.903 2.871 50 10 IFCARN COc1ccc(N2CCN(CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)CC2)cc1 ZINC000023466511 524427889 /nfs/dbraw/zinc/42/78/89/524427889.db2.gz QTRITCQOHODOMB-QFIPXVFZSA-N 0 0 426.542 2.620 50 10 IFCARN COc1ccc(NC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1OC ZINC000035597246 524566730 /nfs/dbraw/zinc/56/67/30/524566730.db2.gz GJQKTIVWLLLHOT-NRFANRHFSA-N 0 0 440.544 2.891 50 10 IFCARN COc1ccc(NC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1OC ZINC000035597245 524567091 /nfs/dbraw/zinc/56/70/91/524567091.db2.gz GJQKTIVWLLLHOT-OAQYLSRUSA-N 0 0 440.544 2.891 50 10 IFCARN Cc1cc(C(=O)CN2CCN(CC(=O)NC3CC3)CC2)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000022788705 526207244 /nfs/dbraw/zinc/20/72/44/526207244.db2.gz KHYFVDXJKFUWAH-UHFFFAOYSA-N 0 0 446.954 2.966 50 10 IFCARN CCOc1ccc(-c2cc(=O)n(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)cn2)cc1 ZINC000013809127 535692577 /nfs/dbraw/zinc/69/25/77/535692577.db2.gz ZGYWZRVKTMLBSK-UHFFFAOYSA-N 0 0 448.523 2.666 50 10 IFCARN COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)cc1OC ZINC000013008354 536741762 /nfs/dbraw/zinc/74/17/62/536741762.db2.gz QZCQLHPONYIURS-QFIPXVFZSA-N 0 0 439.556 2.890 50 10 IFCARN COCCN1C(=O)/C(=C/c2c(OC)cc(OC)cc2OC)C(=O)N(c2ccccc2)C1=O ZINC000009323787 536853058 /nfs/dbraw/zinc/85/30/58/536853058.db2.gz FDYDEAXDDGZIFF-JXAWBTAJSA-N 0 0 440.452 2.738 50 10 IFCARN COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)c(C)c1 ZINC000000681113 555537467 /nfs/dbraw/zinc/53/74/67/555537467.db2.gz WBPKFJVMESQLIW-UHFFFAOYSA-N 0 0 425.510 2.788 50 10 IFCARN CCN1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S ZINC000001299413 555689362 /nfs/dbraw/zinc/68/93/62/555689362.db2.gz BLPPVARUMYHGMU-OJNRTJSBSA-N 0 0 430.555 2.815 50 10 IFCARN COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3ccccn3)C2=O)cc(OC)c1OC ZINC000006395749 556086610 /nfs/dbraw/zinc/08/66/10/556086610.db2.gz LCVIWWHFWPQXPO-XNTDXEJSSA-N 0 0 445.522 2.947 50 10 IFCARN CN1C(=O)/C(=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)NC1=S ZINC000009311639 556279989 /nfs/dbraw/zinc/27/99/89/556279989.db2.gz KVJUYALAGOOLPL-YVLHZVERSA-N 0 0 436.468 2.676 50 10 IFCARN CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)O[C@@H](C)C2)SC1=S ZINC000009580804 556300394 /nfs/dbraw/zinc/30/03/94/556300394.db2.gz JEZMYYRPVZLFMZ-FUQHRYGHSA-N 0 0 444.582 2.838 50 10 IFCARN CN(Cc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000032770711 556334803 /nfs/dbraw/zinc/33/48/03/556334803.db2.gz OMBBSIKQWKPBSZ-UHFFFAOYSA-N 0 0 425.894 2.906 50 10 IFCARN COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)c(OC)c3)C2=O)ccc1O ZINC000012569841 556408471 /nfs/dbraw/zinc/40/84/71/556408471.db2.gz HBMGNBUJVFZDIY-PXNMLYILSA-N 0 0 432.479 2.661 50 10 IFCARN CCn1c(=O)/c(=C2/SC(C)=C(C)N2CC)s/c1=C1\C(C)=NN(c2ccccc2)C1=O ZINC000028615416 556456943 /nfs/dbraw/zinc/45/69/43/556456943.db2.gz OUFDTDRIXQRGJQ-CAFBOWOJSA-N 0 0 440.594 2.889 50 10 IFCARN CN(CC(=O)c1ccc(O)c(O)c1)C(=O)CN1C(=O)C(=Cc2ccccc2)SC1=S ZINC000013573086 556523432 /nfs/dbraw/zinc/52/34/32/556523432.db2.gz PAZYIKIZGQXBRD-NVMNQCDNSA-N 0 0 442.518 2.640 50 10 IFCARN O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000100759173 556667810 /nfs/dbraw/zinc/66/78/10/556667810.db2.gz LJKPZQOANANELL-XSFVSMFZSA-N 0 0 438.528 2.712 50 10 IFCARN CC(=O)NCCCCCC(=O)OCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000032936173 556679023 /nfs/dbraw/zinc/67/90/23/556679023.db2.gz QGAJRRQRYPWVRK-UHFFFAOYSA-N 0 0 436.464 2.640 50 10 IFCARN Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c(C)n1-c1ccc(F)cc1 ZINC000013574265 556698956 /nfs/dbraw/zinc/69/89/56/556698956.db2.gz AATSFXAHBUYHMF-IAYHVCARSA-N 0 0 445.501 2.855 50 10 IFCARN COc1ccc(N2CCN(Cc3nc(N)nc(Nc4cc(C)ccc4OC)n3)CC2)cc1 ZINC000054274343 556729845 /nfs/dbraw/zinc/72/98/45/556729845.db2.gz VRHZFIRFUZHDRE-UHFFFAOYSA-N 0 0 435.532 2.845 50 10 IFCARN CN1C(=O)C(=Cc2cn(CC(=O)N3CCCCCC3)c3ccccc23)C(=O)N(C)C1=S ZINC000059087213 556794511 /nfs/dbraw/zinc/79/45/11/556794511.db2.gz BWDNOGMRBJJQIS-UHFFFAOYSA-N 0 0 438.553 2.643 50 10 IFCARN O=C(NCc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000059990677 556805848 /nfs/dbraw/zinc/80/58/48/556805848.db2.gz HTDACCUMAWIGEG-UHFFFAOYSA-N 0 0 443.569 2.628 50 10 IFCARN Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCOCC1 ZINC000022998990 556841510 /nfs/dbraw/zinc/84/15/10/556841510.db2.gz KEXLTTAASPENSF-OAQYLSRUSA-N 0 0 444.963 2.843 50 10 IFCARN Cc1cc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)c(C)c1 ZINC000022998976 556841562 /nfs/dbraw/zinc/84/15/62/556841562.db2.gz ZZECXIFCPCGGQE-QFIPXVFZSA-N 0 0 438.572 2.806 50 10 IFCARN COc1ccc(C2=NN(c3ccc(F)cc3)C(=O)C2=C(C)NCCN2CCOCC2)cc1 ZINC000019943956 556953861 /nfs/dbraw/zinc/95/38/61/556953861.db2.gz WIGQAKCQYOGFBS-XLNRJJMWSA-N 0 0 438.503 2.781 50 10 IFCARN O=C(CN1CCN(Cc2cccc(Cl)c2)C1=O)NCc1ccc(N2CCOCC2)cc1 ZINC000097985417 556999909 /nfs/dbraw/zinc/99/99/09/556999909.db2.gz NTQXJWNLQDOHEQ-UHFFFAOYSA-N 0 0 442.947 2.731 50 10 IFCARN COc1ccc(N2CCN(C(=O)CN3CCN(Cc4cccc(Cl)c4)C3=O)CC2)cc1 ZINC000097985419 556999960 /nfs/dbraw/zinc/99/99/60/556999960.db2.gz JQZGRXSNFWXWFM-UHFFFAOYSA-N 0 0 442.947 2.935 50 10 IFCARN O=C1CCCN1CCCNC=C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O ZINC000023234583 557076092 /nfs/dbraw/zinc/07/60/92/557076092.db2.gz BSAWJTWSSDUBPN-UHFFFAOYSA-N 0 0 444.576 2.929 50 10 IFCARN COc1ccc(N2CCN(c3ncc(S(=O)(=O)c4ccc(C)cc4)c(N)n3)CC2)cc1 ZINC000033301859 557083345 /nfs/dbraw/zinc/08/33/45/557083345.db2.gz YLLYYBVDYCMIOU-UHFFFAOYSA-N 0 0 439.541 2.535 50 10 IFCARN COC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](C(=O)NCc3ccc(N(C)C)cc3)C2)c1C ZINC000085621297 557102866 /nfs/dbraw/zinc/10/28/66/557102866.db2.gz NPOZNAOIYSRVLQ-SFHVURJKSA-N 0 0 440.544 2.653 50 10 IFCARN COC(=O)C[C@H](c1ccc(O)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409414386 557109947 /nfs/dbraw/zinc/10/99/47/557109947.db2.gz UVVNZJZBAAORPA-GOSISDBHSA-N 0 0 439.464 2.917 50 10 IFCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)[C@H](C(C)C)C(=O)N4)CC2)cc1 ZINC000102138426 557313572 /nfs/dbraw/zinc/31/35/72/557313572.db2.gz JDRCSUWTAAJXGD-NRFANRHFSA-N 0 0 429.542 2.898 50 10 IFCARN CC1=NN([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Br)cc1Cl 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CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1cccc(C)c1 ZINC000013943980 556341014 /nfs/dbraw/zinc/34/10/14/556341014.db2.gz JOWHFVAZOUIISO-UHFFFAOYSA-N 0 0 426.494 2.766 50 10 IFCARN CCCC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)NCc1ccc(S(N)(=O)=O)cc1 ZINC000013990355 556352860 /nfs/dbraw/zinc/35/28/60/556352860.db2.gz SSRNUPVECHZFJK-QNGOZBTKSA-N 0 0 442.541 2.909 50 10 IFCARN CN1CCc2cc(CNC(=O)C[C@@H]3C(=O)NCCN3Cc3ccc4ccccc4c3)ccc21 ZINC000011821384 556362839 /nfs/dbraw/zinc/36/28/39/556362839.db2.gz RCEABJJFDVUHAF-RUZDIDTESA-N 0 0 442.563 2.839 50 10 IFCARN CNC(=O)CN1c2ccccc2C(=O)N(C)[C@@H]1c1cc(Br)cc(OC)c1O ZINC000028924179 556464144 /nfs/dbraw/zinc/46/41/44/556464144.db2.gz HAXSNOVOOSICPL-SFHVURJKSA-N 0 0 434.290 2.500 50 10 IFCARN COCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O ZINC000013427010 556505766 /nfs/dbraw/zinc/50/57/66/556505766.db2.gz DEHFRNBTVCVQFI-PTNGSMBKSA-N 0 0 442.522 2.747 50 10 IFCARN CN(C[C@H](O)c1ccc(O)cc1)C(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000013574894 556525055 /nfs/dbraw/zinc/52/50/55/556525055.db2.gz JJLMKUGLOYXMNT-PGLQMZEQSA-N 0 0 446.525 2.925 50 10 IFCARN O=c1oc2c(ccc([O-])c2C[NH+]2CCN(CCO)CC2)cc1-c1ccc2ccccc2n1 ZINC000020113107 556576731 /nfs/dbraw/zinc/57/67/31/556576731.db2.gz BCYXPMPZZMADFG-UHFFFAOYSA-N 0 0 431.492 2.824 50 10 IFCARN COc1ccc(Br)cc1/C=C1\SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000016729506 556631334 /nfs/dbraw/zinc/63/13/34/556631334.db2.gz DXACLQZVJVMDRH-NUBYWOLOSA-N 0 0 448.385 2.846 50 10 IFCARN CCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCOCC2)SC1=S ZINC000016733302 556632269 /nfs/dbraw/zinc/63/22/69/556632269.db2.gz RBVISQAJZOKMHR-SSZFMOIBSA-N 0 0 444.582 2.841 50 10 IFCARN COc1ccccc1N1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)SC1=S ZINC000013913966 556661870 /nfs/dbraw/zinc/66/18/70/556661870.db2.gz CXIATRIFTCRETI-LICLKQGHSA-N 0 0 430.507 2.974 50 10 IFCARN COc1ccc(N2CCN(C(=O)CC34C[C@H]5C[C@@H](C3)CC(n3ncnn3)(C5)C4)CC2)cc1 ZINC000018162076 556685546 /nfs/dbraw/zinc/68/55/46/556685546.db2.gz BADTVUQLMXTCMH-LHHMWQFHSA-N 0 0 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COc1ccc(N2CCN(c3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2)cc1 ZINC000023139996 557022759 /nfs/dbraw/zinc/02/27/59/557022759.db2.gz DYBFYOPKEUZLRK-UHFFFAOYSA-N 0 0 446.558 2.901 50 10 IFCARN CCS(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000017316683 557057167 /nfs/dbraw/zinc/05/71/67/557057167.db2.gz AEFNVHVTDJZFJV-JOCHJYFZSA-N 0 0 434.581 2.694 50 10 IFCARN COc1ccc2c3c(n(C[C@@H]4CCS(=O)(=O)C4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404435 557247233 /nfs/dbraw/zinc/24/72/33/557247233.db2.gz NIZVBLQWSJMGDA-ZDUSSCGKSA-N 0 0 439.489 2.665 50 10 IFCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@H]3[C@@H](C(C)=O)N21 ZINC000101487281 557287989 /nfs/dbraw/zinc/28/79/89/557287989.db2.gz WBQOBACKPZFYNV-KAOXLYBCSA-N 0 0 430.460 2.877 50 10 IFCARN CCCN1C(=O)/C(=C\c2c(N[C@@H](CC)CO)nc3c(C)cccn3c2=O)SC1=S ZINC000033558099 557410775 /nfs/dbraw/zinc/41/07/75/557410775.db2.gz QJJUNVNUAINWRI-LERPTODRSA-N 0 0 432.571 2.797 50 10 IFCARN 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