smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](c1cc(F)c(OC(C)=O)c(OC(C)=O)c1)[C@H](C)c1cc(F)c(OC(C)=O)c(OC(C)=O)c1 ZINC000000607681 193858446 /nfs/dbraw/zinc/85/84/46/193858446.db2.gz WSTGQGOLZDAWND-CWTRNNRKSA-N 0 0 492.471 4.963 10 0 in-man JJAERN CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N[C@H](C)c3ccccc3)cc12 ZINC000002957534 194180492 /nfs/dbraw/zinc/18/04/92/194180492.db2.gz LVNSEWLAVCLODZ-CYBMUJFWSA-N 0 0 466.588 4.613 10 0 JJAERN COc1ccc([C@H]2C(=O)N(CCc3ccccc3)CC(=O)N2[C@@H]2CCCc3ccccc32)cc1 ZINC000003039779 194215050 /nfs/dbraw/zinc/21/50/50/194215050.db2.gz KHQKYWZDGMCFRB-IAPPQJPRSA-N 0 0 454.570 4.727 10 0 JJAERN CCOc1ccccc1NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(C)cc1 ZINC000003283333 194263030 /nfs/dbraw/zinc/26/30/30/194263030.db2.gz ZPJDRNYAKLURPA-UHFFFAOYSA-N 0 0 499.596 4.530 10 0 JJAERN COc1ccccc1OCc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)o1 ZINC000003638894 194346896 /nfs/dbraw/zinc/34/68/96/194346896.db2.gz RTBBVNZSHXBUHK-UHFFFAOYSA-N 0 0 460.452 4.848 10 0 JJAERN CCc1ccc(-n2c3nnc(SCC(=O)Nc4c(C)cccc4C)n3c3ccccc3c2=O)cc1 ZINC000009666262 194865444 /nfs/dbraw/zinc/86/54/44/194865444.db2.gz VJWCAKQHIJQUFA-UHFFFAOYSA-N 0 0 483.597 4.943 10 0 JJAERN O=C1COc2ccc(-c3cs/c(=N\c4ccc(OC(F)F)cc4)n3C[C@@H]3CCCO3)cc2N1 ZINC000012648903 195074976 /nfs/dbraw/zinc/07/49/76/195074976.db2.gz GQBKLJWUFCUBCH-LTHSRMNQSA-N 0 0 473.501 4.560 10 0 JJAERN COc1ccc(NCc2nnc(SCc3nnc(C(C)(C)C)o3)n2-c2ccccc2)cc1 ZINC000020828775 195229773 /nfs/dbraw/zinc/22/97/73/195229773.db2.gz AWQKUZILGNGZEH-UHFFFAOYSA-N 0 0 450.568 4.861 10 0 JJAERN CCCOc1c(Br)cc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1OC ZINC000020932997 195251777 /nfs/dbraw/zinc/25/17/77/195251777.db2.gz GJLPXGDSBPRBPS-IBGZPJMESA-N 0 0 461.356 4.513 10 0 JJAERN O=C(Cn1c2c(-c3ccc(Cl)cc3)sc(=S)n2c2ccccc2c1=O)N1CCCC1 ZINC000021353450 195297079 /nfs/dbraw/zinc/29/70/79/195297079.db2.gz UZKHXVXXTVFUGH-UHFFFAOYSA-N 0 0 455.992 4.988 10 0 JJAERN CC(C)Cn1c(CNC(=O)c2ccc(N3CCCC3=O)cc2)nnc1SCc1ccccc1Cl ZINC000014989792 519486099 /nfs/dbraw/zinc/48/60/99/519486099.db2.gz CCBOOOQZRQHMQE-UHFFFAOYSA-N 0 0 498.052 4.937 10 0 JJAERN CC(C)Cn1c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2c2cc(Cl)ccc2c1=O ZINC000033255130 519491484 /nfs/dbraw/zinc/49/14/84/519491484.db2.gz PMWCVHBNEYDJPB-UHFFFAOYSA-N 0 0 476.389 4.738 10 0 JJAERN CC(=O)Nc1c2ccccc2n2c1C(=O)N(Cc1ccc(Cl)cc1)[C@@](C)(C(=O)NCCC(C)C)C2 ZINC000021866958 519702561 /nfs/dbraw/zinc/70/25/61/519702561.db2.gz ODEBMVIBOCCJEB-HHHXNRCGSA-N 0 0 495.023 4.830 10 0 JJAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000033516638 520483087 /nfs/dbraw/zinc/48/30/87/520483087.db2.gz VVUWUXCTEOSORN-XOYGFPHKSA-N 0 0 481.017 4.575 10 0 JJAERN CCN(CC)c1onc(-c2ccccc2)c1CN(CCCOC)C(=O)c1ccc2c(c1)OCO2 ZINC000036245878 520936280 /nfs/dbraw/zinc/93/62/80/520936280.db2.gz DVBGUDBUNUVKQN-UHFFFAOYSA-N 0 0 465.550 4.595 10 0 JJAERN CCCCSc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1 ZINC000090448052 520976136 /nfs/dbraw/zinc/97/61/36/520976136.db2.gz RCVOPGUMXPGYCI-UHFFFAOYSA-N 0 0 472.373 4.770 10 0 JJAERN CCC(=O)N1CCc2ccc(OCc3nc(C(=O)NCC(C)C)co3)cc2[C@H]1c1ccc(C)cc1 ZINC000037604810 521158318 /nfs/dbraw/zinc/15/83/18/521158318.db2.gz JDCOQXNDCNFIHI-HHHXNRCGSA-N 0 0 475.589 4.832 10 0 JJAERN CCCc1cc(C(=O)NCc2nc(-c3ccccc3NC(=O)CC3CCCC3)oc2C)n(C)n1 ZINC000014993262 521361339 /nfs/dbraw/zinc/36/13/39/521361339.db2.gz QQNOSKARJDPXEP-UHFFFAOYSA-N 0 0 463.582 4.785 10 0 JJAERN CCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)Cc1ccccc1)C(=O)C1CC1 ZINC000016462196 521532405 /nfs/dbraw/zinc/53/24/05/521532405.db2.gz XLSZDVIVDICIIF-UHFFFAOYSA-N 0 0 461.581 4.853 10 0 JJAERN CC[C@@H](C)CNc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2CCc1ccccc1 ZINC000014542057 522002758 /nfs/dbraw/zinc/00/27/58/522002758.db2.gz XZMMURHFTCJFAL-XMSQKQJNSA-N 0 0 478.593 4.641 10 0 JJAERN COc1ccc(-c2ncc3c(ncnc3SCC(=O)Nc3cccc(Cl)c3C)n2)cc1 ZINC000033300927 523239257 /nfs/dbraw/zinc/23/92/57/523239257.db2.gz OIICMBZGMJOGHF-UHFFFAOYSA-N 0 0 451.939 4.788 10 0 JJAERN COCCCN1C(=O)C[C@](CC(=O)N(C)Cc2cccc3ccccc32)(c2ccccc2Cl)C1=O ZINC000014882369 523286983 /nfs/dbraw/zinc/28/69/83/523286983.db2.gz GJNOZXCFQGLSJA-MUUNZHRXSA-N 0 0 493.003 4.575 10 0 JJAERN COc1ccc(-c2sc(N(Cc3ccccc3)C(=O)CSc3nc(C)cc(=O)[nH]3)nc2C)cc1 ZINC000033551220 523306259 /nfs/dbraw/zinc/30/62/59/523306259.db2.gz PSRCEIVHVFFZGG-UHFFFAOYSA-N 0 0 492.626 4.844 10 0 JJAERN CN(Cc1ccccc1)C(=O)[C@H]1CCCN(c2nccn3nc(-c4cccc(Cl)c4)cc23)C1 ZINC000033266380 523336209 /nfs/dbraw/zinc/33/62/09/523336209.db2.gz UCMSYSUKXNNHMV-NRFANRHFSA-N 0 0 459.981 4.925 10 0 JJAERN COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCc2c(C)[nH]c3ccccc32)cc1 ZINC000033872113 523381226 /nfs/dbraw/zinc/38/12/26/523381226.db2.gz HXJUKYAEUPKAJC-NLRVBDNBSA-N 0 0 453.542 4.615 10 0 JJAERN COc1ccc(/C=C/C(=O)N2CCC(n3c(=O)oc4c3cc(C)cc4C)CC2)c(Cl)c1OC ZINC000022672351 523384534 /nfs/dbraw/zinc/38/45/34/523384534.db2.gz XTNKDKVAKQDYBF-SOFGYWHQSA-N 0 0 470.953 4.759 10 0 JJAERN Cc1cccc(NC(=O)c2nc3c(=O)n(Cc4ccccc4Cl)c4cc(C)ccc4n3n2)c1 ZINC000033274323 524665561 /nfs/dbraw/zinc/66/55/61/524665561.db2.gz ONUYBKKQPQNHSI-UHFFFAOYSA-N 0 0 457.921 4.615 10 0 JJAERN COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3cccc(F)c3)C2)cc1 ZINC000012242508 525110074 /nfs/dbraw/zinc/11/00/74/525110074.db2.gz CUFHWLHMMOABHP-RPBOFIJWSA-N 0 0 490.604 4.534 10 0 JJAERN Cc1ccccc1CN1C(=O)c2cc3cc(Cl)ccc3n2C(=O)[C@@]1(C)C(=O)NC1CCCC1 ZINC000033254484 525134559 /nfs/dbraw/zinc/13/45/59/525134559.db2.gz SOZDQOVXTOQTLG-AREMUKBSSA-N 0 0 463.965 4.717 10 0 JJAERN Cc1ccccc1Cc1nc2cccnc2n1C1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1 ZINC000014997246 525201960 /nfs/dbraw/zinc/20/19/60/525201960.db2.gz PMLZWMHUUHFOOH-UHFFFAOYSA-N 0 0 482.584 4.856 10 0 JJAERN COc1cccc(CCNC(=O)[C@@H]2CC23CCN(C(=O)c2ccc(-c4ccco4)cc2)CC3)c1 ZINC000014990257 525899554 /nfs/dbraw/zinc/89/95/54/525899554.db2.gz IKKXMRUMPFYMHW-DEOSSOPVSA-N 0 0 458.558 4.556 10 0 JJAERN CSc1ccc(-c2ccc(C(=O)NCc3ccc(F)cc3)c(N3CCC(O)CC3)n2)cc1 ZINC000014879521 525946609 /nfs/dbraw/zinc/94/66/09/525946609.db2.gz FIJMOCNUIBZRMP-UHFFFAOYSA-N 0 0 451.567 4.501 10 0 JJAERN Cc1cc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@@H]2CCCO2)c(=O)[nH]c1C ZINC000012280543 526232420 /nfs/dbraw/zinc/23/24/20/526232420.db2.gz MBTCNIBSSWAVGH-DEOSSOPVSA-N 0 0 478.564 4.574 10 0 JJAERN Cc1ccc2nc(N3CCCC3)c(CN(CCCN3CCCC3=O)C(=O)c3cccc(F)c3)cc2c1 ZINC000019223634 526251733 /nfs/dbraw/zinc/25/17/33/526251733.db2.gz YNNNUSXXZAQJCJ-UHFFFAOYSA-N 0 0 488.607 4.937 10 0 JJAERN O=C(N[C@@H]1CCCc2ccccc21)c1ccc(CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)cc1 ZINC000035458236 526913857 /nfs/dbraw/zinc/91/38/57/526913857.db2.gz HOEOWLCDKFNANV-XNMGPUDCSA-N 0 0 479.580 4.645 10 0 JJAERN Cc1nc(N2CCC(C(=O)N3CCCC[C@H]3c3nccn3C)CC2)nc2ccc(C(C)C)cc12 ZINC000012217517 526963524 /nfs/dbraw/zinc/96/35/24/526963524.db2.gz HMGISKUJLSONPA-DEOSSOPVSA-N 0 0 460.626 4.765 10 0 JJAERN O=C(COc1ccccc1)Nc1c2ccccc2oc1C(=O)N(Cc1ccco1)C[C@H]1CCCO1 ZINC000021880743 526985708 /nfs/dbraw/zinc/98/57/08/526985708.db2.gz PRTOYQLPAIGNQL-OAQYLSRUSA-N 0 0 474.513 4.865 10 0 JJAERN O=C(Nc1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1)C1CCCCC1 ZINC000034667566 527227221 /nfs/dbraw/zinc/22/72/21/527227221.db2.gz QWFVGPJEASVKGC-UHFFFAOYSA-N 0 0 460.500 4.582 10 0 JJAERN Cc1nn(-c2ccc(C)cc2)c2nc(N3CCC[C@@H](C(=O)NCc4cccc(C)c4)C3)sc12 ZINC000065080886 527524384 /nfs/dbraw/zinc/52/43/84/527524384.db2.gz MIDMHKNEEPCUKV-OAQYLSRUSA-N 0 0 459.619 4.940 10 0 JJAERN COCCNC(=O)c1csc(-c2ccc(OCc3ccccc3C(F)(F)F)c(OC)c2)n1 ZINC000096281521 536891656 /nfs/dbraw/zinc/89/16/56/536891656.db2.gz HURQPTMVNDMSLI-UHFFFAOYSA-N 0 0 466.481 4.793 10 0 JJAERN COc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccco1 ZINC000000623196 553712311 /nfs/dbraw/zinc/71/23/11/553712311.db2.gz BOJPYUTWNCAHQT-UHFFFAOYSA-N 0 0 473.529 4.809 10 0 JJAERN COc1ccc(Cn2c3nnc(-c4cc(Br)cs4)n3c3ccccc3c2=O)cc1 ZINC000009252118 555027121 /nfs/dbraw/zinc/02/71/21/555027121.db2.gz AUWZTMLXIUGFOZ-UHFFFAOYSA-N 0 0 467.348 4.592 10 0 JJAERN COc1cc2c(C(=O)N3CCC(Cc4ccccc4)CC3)cn(CC(C)C)c(=O)c2cc1OC ZINC000009673380 555396895 /nfs/dbraw/zinc/39/68/95/555396895.db2.gz XVWUASVKBOQPQA-UHFFFAOYSA-N 0 0 462.590 4.770 10 0 JJAERN Cc1ccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2Cl)cc1C ZINC000009831501 555534103 /nfs/dbraw/zinc/53/41/03/555534103.db2.gz AUHAHYOTEBMKIC-UHFFFAOYSA-N 0 0 485.975 4.934 10 0 JJAERN CCOc1ccccc1CN(CCCN1CCOCC1)C(=S)Nc1ccc(Cl)cc1OC ZINC000020190130 555691195 /nfs/dbraw/zinc/69/11/95/555691195.db2.gz DGTMWVKLEBSXIH-UHFFFAOYSA-N 0 0 478.058 4.669 10 0 JJAERN O=C(C[C@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O)Nc1ccc(Br)cn1 ZINC000020560833 555811577 /nfs/dbraw/zinc/81/15/77/555811577.db2.gz DIIIMANAAWKTBS-LJQANCHMSA-N 0 0 454.299 4.709 10 0 JJAERN O=C(Cn1cccn1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@H]2CCCCO2)C1 ZINC000015005135 555849856 /nfs/dbraw/zinc/84/98/56/555849856.db2.gz YDRRGXVBSCVSPE-HSZRJFAPSA-N 0 0 481.980 4.573 10 0 JJAERN C[C@@H](c1nc2ccccc2c(Nc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000022052419 555866582 /nfs/dbraw/zinc/86/65/82/555866582.db2.gz ONTQOENCXFFWQQ-IBGZPJMESA-N 0 0 491.592 4.580 10 0 JJAERN COCC(=O)NC/C=C\c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1 ZINC000018710086 556323772 /nfs/dbraw/zinc/32/37/72/556323772.db2.gz LLVZBTWPGQVVLW-PLNGDYQASA-N 0 0 469.545 4.953 10 0 JJAERN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1 ZINC000032105074 556417886 /nfs/dbraw/zinc/41/78/86/556417886.db2.gz SEGOZGAEAXLCOI-HXUWFJFHSA-N 0 0 495.416 4.920 10 0 JJAERN Cc1ccccc1C(=O)N[C@H](c1ccncc1)[C@H](NC(=O)c1ccccc1C)c1ccncc1 ZINC000001999505 562924257 /nfs/dbraw/zinc/92/42/57/562924257.db2.gz XOCZGIFMFBFPGQ-CLJLJLNGSA-N 0 0 450.542 4.736 10 0 in-man JJAERN CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1SCc1c(C)noc1C ZINC000009173545 562955710 /nfs/dbraw/zinc/95/57/10/562955710.db2.gz MHEGABTUKQXPHG-UHFFFAOYSA-N 0 0 480.590 4.643 10 0 JJAERN COc1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccoc4C)c3)oc2C)c1OC ZINC000011969042 562957965 /nfs/dbraw/zinc/95/79/65/562957965.db2.gz PROICOJVVXAAGA-UHFFFAOYSA-N 0 0 475.501 4.751 10 0 JJAERN COc1cccc(C(=O)N(c2ccc(NC(C)=O)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000012351695 562959515 /nfs/dbraw/zinc/95/95/15/562959515.db2.gz YGSBUMOFMVSQCB-UHFFFAOYSA-N 0 0 467.566 4.700 10 0 JJAERN COc1cc(CC(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O ZINC000013836608 563001628 /nfs/dbraw/zinc/00/16/28/563001628.db2.gz YWXORMONENMNDV-NRFANRHFSA-N 0 0 469.622 4.805 10 0 JJAERN COc1ccc(NCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cccc(C)c2)cc1 ZINC000014971370 563009749 /nfs/dbraw/zinc/00/97/49/563009749.db2.gz HSTFVUZEQVDZLE-NDEPHWFRSA-N 0 0 481.596 4.726 10 0 JJAERN Cc1ccc2occ(CN3CCOc4ccc([C@@](C)(O)COc5ccccc5)cc4C3)c(=O)c2c1 ZINC000055052764 563205960 /nfs/dbraw/zinc/20/59/60/563205960.db2.gz DQIHTTPRCWWUMH-LJAQVGFWSA-N 0 0 471.553 4.783 10 0 JJAERN Cc1ccc2occ(CN3CCOc4ccc([C@](C)(O)COc5ccccc5)cc4C3)c(=O)c2c1 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0 0 494.661 4.771 10 0 JJAERN COc1cccc(NC(=O)Nc2cccc3c2[nH]c(C(=O)N2CCOCC2)c3-c2ccccc2)c1 ZINC000033127318 526195945 /nfs/dbraw/zinc/19/59/45/526195945.db2.gz DMRVTZKXTOMIMU-UHFFFAOYSA-N 0 0 470.529 4.960 10 0 JJAERN O=C(c1cccc(I)c1Br)N1CCCC2(CC1)SCCS2 ZINC000042750358 526768302 /nfs/dbraw/zinc/76/83/02/526768302.db2.gz ZVGVVOLMDYSIJS-UHFFFAOYSA-N 0 0 498.249 4.856 10 0 JJAERN O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCC(c2ccccc2)CC1 ZINC000012205846 527147343 /nfs/dbraw/zinc/14/73/43/527147343.db2.gz SRVIIPFKUIYOCR-NDEPHWFRSA-N 0 0 462.565 4.561 10 0 JJAERN O=C(Nc1ccc(C(=O)N2CCC[C@@H](C(=O)NCc3ccccc3)C2)cc1)c1ccc(Cl)cc1 ZINC000021705755 527161421 /nfs/dbraw/zinc/16/14/21/527161421.db2.gz KRXPFUBGXXKBBZ-JOCHJYFZSA-N 0 0 475.976 4.761 10 0 JJAERN [NH3+][C@@H](Cc1ccc(C(F)(F)F)cc1)[C@H](C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071613314 527334178 /nfs/dbraw/zinc/33/41/78/527334178.db2.gz SZQYELFWHYRHFC-XZOQPEGZSA-N 0 0 469.459 4.632 10 0 JJAERN O=c1/c(=C\c2c[nH]c3ccccc23)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000033745531 527432716 /nfs/dbraw/zinc/43/27/16/527432716.db2.gz YWVULEGCUZHFHK-QPJBPQEWSA-N 0 0 459.574 4.800 10 0 JJAERN O=C(Nc1nnc(SCc2nnc(-c3ccccc3)o2)s1)c1ccccc1Br ZINC000021654783 527536185 /nfs/dbraw/zinc/53/61/85/527536185.db2.gz PJJMSUTUBWPBPA-UHFFFAOYSA-N 0 0 474.365 4.895 10 0 JJAERN COc1ccc(N2N[C@@H](c3ccccc3)[C@H](Sc3n[nH]c(-c4ccc(C)cc4)n3)C2=O)cc1 ZINC000096336864 536713687 /nfs/dbraw/zinc/71/36/87/536713687.db2.gz CRNFCCYDJVZOGC-VXKWHMMOSA-N 0 0 457.559 4.542 10 0 JJAERN COc1cccc(CNC(=O)[C@@H]2CCCN(c3ncnc4c3sc3cccc(F)c34)C2)c1 ZINC000008912849 554803832 /nfs/dbraw/zinc/80/38/32/554803832.db2.gz FFOVXNSJYCLJLT-MRXNPFEDSA-N 0 0 450.539 4.525 10 0 JJAERN Cc1ccc(Cn2c3nnc(-c4cc(Br)cs4)n3c3ccccc3c2=O)cc1 ZINC000009252087 555026809 /nfs/dbraw/zinc/02/68/09/555026809.db2.gz IPDZORVWBGGUDE-UHFFFAOYSA-N 0 0 451.349 4.892 10 0 JJAERN Cc1ccc(-n2c(=O)c3c[nH]nc3nc2SCC(=O)c2ccc(Br)cc2)cc1Cl ZINC000009495566 555280239 /nfs/dbraw/zinc/28/02/39/555280239.db2.gz ZKYWVONGNHLQDJ-UHFFFAOYSA-N 0 0 489.782 4.808 10 0 JJAERN Cc1oc(-c2ccc(C)cc2)nc1CS(=O)(=O)CC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 ZINC000020241842 555737589 /nfs/dbraw/zinc/73/75/89/555737589.db2.gz IHSOUHVDKWWDAY-ABVOBTCJSA-N 0 0 470.635 4.594 10 0 JJAERN COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)c(O)c2)cc1OC ZINC000020356926 555787200 /nfs/dbraw/zinc/78/72/00/555787200.db2.gz RQEVZRSVTRSUCY-UHFFFAOYSA-N 0 0 477.542 4.961 10 0 JJAERN Cn1c(CNC(=O)c2ccc3c(c2)c2ccccc2n3C)nnc1SCc1ccc(F)cc1 ZINC000011913430 555862990 /nfs/dbraw/zinc/86/29/90/555862990.db2.gz DCAWZGXEGIPSFK-UHFFFAOYSA-N 0 0 459.550 4.821 10 0 JJAERN O=C1CCc2cc(OCCCCc3nnnn3C3CCC(OCc4ccccc4)CC3)ccc2N1 ZINC000022057599 555867179 /nfs/dbraw/zinc/86/71/79/555867179.db2.gz XRUPHZGOQSSEMF-UHFFFAOYSA-N 0 0 475.593 4.660 10 0 in-vitro JJAERN Cc1ccccc1CC(=O)N1CCN(Cc2cccc(-c3noc(-c4cccs4)n3)c2)CC1 ZINC000023457038 556069622 /nfs/dbraw/zinc/06/96/22/556069622.db2.gz KETFIMSBFXEENZ-UHFFFAOYSA-N 0 0 458.587 4.660 10 0 JJAERN CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000032107134 556418430 /nfs/dbraw/zinc/41/84/30/556418430.db2.gz CVHUOBYFXKHVJR-PZIBSJIKSA-N 0 0 462.542 4.643 10 0 JJAERN O=C(Nc1cnn(Cc2ccccc2)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 ZINC000000918362 562919480 /nfs/dbraw/zinc/91/94/80/562919480.db2.gz VNUOEINANDDIAN-UHFFFAOYSA-N 0 0 452.396 4.505 10 0 JJAERN COc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)nc1 ZINC000034667774 569640641 /nfs/dbraw/zinc/64/06/41/569640641.db2.gz MQJXONBHAAFHEI-UHFFFAOYSA-N 0 0 485.371 4.612 10 0 JJAERN Cc1ccc(F)c(CN2CCN(c3nc4ccccc4c4nnc(-c5ccco5)n43)C[C@@H]2C)c1 ZINC000034707983 569650163 /nfs/dbraw/zinc/65/01/63/569650163.db2.gz PAYQMSAQPWMZAM-SFHVURJKSA-N 0 0 456.525 4.696 10 0 JJAERN Cc1nn(-c2cccc(F)c2)c2nc(N3CCC[C@H](C(=O)Nc4ccccc4F)C3)sc12 ZINC000065081073 569659857 /nfs/dbraw/zinc/65/98/57/569659857.db2.gz DRHRDMNIYKBIMP-HNNXBMFYSA-N 0 0 453.518 4.924 10 0 JJAERN CCCC(=O)N1CCCN(c2nc(Cc3ccccc3)nc3onc(-c4ccccc4)c32)CC1 ZINC000034810404 569661438 /nfs/dbraw/zinc/66/14/38/569661438.db2.gz AJIPRINPHFUOHH-UHFFFAOYSA-N 0 0 455.562 4.714 10 0 JJAERN Cc1ccc(C(=O)N2CCCN(c3nc4c(s3)c(C)nn4-c3ccc(C)cc3)CC2)s1 ZINC000065300247 569671211 /nfs/dbraw/zinc/67/12/11/569671211.db2.gz OJDWYCKEPMVTFM-UHFFFAOYSA-N 0 0 451.621 4.821 10 0 JJAERN CCCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1C ZINC000035765996 569709803 /nfs/dbraw/zinc/70/98/03/569709803.db2.gz MNKPDVHTWDLJKP-UHFFFAOYSA-N 0 0 462.546 4.706 10 0 JJAERN O=C(CN(Cc1ccccc1)c1nc(Cc2ccc(Cl)cc2)ns1)NCc1ccncc1 ZINC000035769615 569710449 /nfs/dbraw/zinc/71/04/49/569710449.db2.gz IRPXISGWEOIIJR-UHFFFAOYSA-N 0 0 463.994 4.500 10 0 JJAERN COc1ccccc1Cn1c(C(=O)N2CCN(C(=O)Cc3ccccc3)[C@@H](C)C2)cc2ccsc21 ZINC000035844336 569715115 /nfs/dbraw/zinc/71/51/15/569715115.db2.gz NPQNZULIPZVCNK-FQEVSTJZSA-N 0 0 487.625 4.675 10 0 JJAERN CCOC(=O)N1CCN(C(=O)C[C@@H](c2c[nH]c3c2cccc3CC)c2ccc(OC)c(OC)c2)CC1 ZINC000035888807 569721385 /nfs/dbraw/zinc/72/13/85/569721385.db2.gz VIPDSDPOWSWCMM-JOCHJYFZSA-N 0 0 493.604 4.570 10 0 JJAERN CC[C@@H]1Oc2ccc(NC(=O)Cc3ccc(F)cc3)cc2CN(CCc2ccc(F)cc2)C1=O ZINC000035909346 569724605 /nfs/dbraw/zinc/72/46/05/569724605.db2.gz DFIOXRKEFOFKTK-DEOSSOPVSA-N 0 0 464.512 4.888 10 0 JJAERN O=C(NCC1CC1)[C@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000036042107 569753899 /nfs/dbraw/zinc/75/38/99/569753899.db2.gz IQTNMOICQJUOJJ-UXHICEINSA-N 0 0 450.888 4.741 10 0 JJAERN O=C(NCC1CC1)[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000036042109 569753923 /nfs/dbraw/zinc/75/39/23/569753923.db2.gz IQTNMOICQJUOJJ-WOJBJXKFSA-N 0 0 450.888 4.741 10 0 JJAERN COc1ccc(-c2nc3sc4cc(OC)ccc4n3c2CN2CCN(C(=O)C(C)C)CC2)cc1 ZINC000037420133 569788518 /nfs/dbraw/zinc/78/85/18/569788518.db2.gz LPVHBXFXNLJEOQ-UHFFFAOYSA-N 0 0 478.618 4.533 10 0 JJAERN COc1ccc(CCNC(=O)Cc2cccc(N(Cc3ccc(F)cc3)C(=O)C3CC3)c2)cc1 ZINC000037600700 569796980 /nfs/dbraw/zinc/79/69/80/569796980.db2.gz WSBOOCLNADEVIS-UHFFFAOYSA-N 0 0 460.549 4.679 10 0 JJAERN COc1cc(/C=c2/sc3nc(-c4ccccc4C)nn3c2=O)ccc1OCc1ccc(C)cc1 ZINC000048513378 569846048 /nfs/dbraw/zinc/84/60/48/569846048.db2.gz AMGIRROUIOVQFY-BUVRLJJBSA-N 0 0 469.566 4.570 10 0 JJAERN C[C@@H](NC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C(=O)c3ccco3)C[C@@H]12)c1ccccc1 ZINC000169678963 569869372 /nfs/dbraw/zinc/86/93/72/569869372.db2.gz SZSBCCDMVCMFNE-FHZYATBESA-N 0 0 497.517 4.679 10 0 JJAERN COc1ccc(N2C(=O)CN(c3ccc(OC)cc3OC)C(=O)[C@H]2/C(C)=C\c2ccccc2)cc1 ZINC000208306785 569875277 /nfs/dbraw/zinc/87/52/77/569875277.db2.gz VADNDVDPDHFQPE-IXIXJIPRSA-N 0 0 472.541 4.564 10 0 JJAERN Cc1nn(Cc2cccc(C(=O)NC(=O)Nc3ccccc3Cl)c2)c(C)c1Br ZINC000001038759 194007463 /nfs/dbraw/zinc/00/74/63/194007463.db2.gz UQXQIGDWKJYCOE-UHFFFAOYSA-N 0 0 461.747 4.926 10 0 JJAERN COc1ccc([C@@H]2C(=O)N(CCc3ccccc3)CC(=O)N2[C@H]2CCCc3ccccc32)cc1 ZINC000003039778 194215080 /nfs/dbraw/zinc/21/50/80/194215080.db2.gz KHQKYWZDGMCFRB-XTEPFMGCSA-N 0 0 454.570 4.727 10 0 JJAERN CCc1cccc(C)c1NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1 ZINC000003294202 194269261 /nfs/dbraw/zinc/26/92/61/194269261.db2.gz SEGGGKVZJNEMBN-UHFFFAOYSA-N 0 0 469.570 4.635 10 0 JJAERN CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc[n+]1[O-] ZINC000003817152 194361839 /nfs/dbraw/zinc/36/18/39/194361839.db2.gz BQAZCCVUZDIZDC-UHFFFAOYSA-N 0 0 480.830 4.788 10 0 world JJAERN COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(C)=O)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000008717049 194478641 /nfs/dbraw/zinc/47/86/41/194478641.db2.gz KDKQZPWGLSOAOZ-UXVUZOKZSA-N 0 0 450.535 4.864 10 0 JJAERN Cc1ccc(C)c(-n2c3nnc(SCC(=O)N[C@@H](C)CCC(C)C)n3c3ccccc3c2=O)c1 ZINC000012609927 195053875 /nfs/dbraw/zinc/05/38/75/195053875.db2.gz HWFGKLIMPYWSLC-IBGZPJMESA-N 0 0 477.634 4.683 10 0 JJAERN Cc1ccc(C)c(-n2c3nnc(S[C@H](C)C(=O)N(C)C4CCCCC4)n3c3ccccc3c2=O)c1 ZINC000012643583 195072664 /nfs/dbraw/zinc/07/26/64/195072664.db2.gz WNXBAKILWDJGDH-LJQANCHMSA-N 0 0 489.645 4.922 10 0 JJAERN CC[C@@H](C)N(C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1cccc(OC)c1)[C@@H](C)CC ZINC000012631939 195064081 /nfs/dbraw/zinc/06/40/81/195064081.db2.gz SNCGIFVCJPFNQQ-HDICACEKSA-N 0 0 493.633 4.560 10 0 JJAERN O=C(Cn1c2c(-c3ccc(Cl)cc3)sc(=S)n2c2ccccc2c1=O)NC[C@H]1CCCO1 ZINC000021353465 195297088 /nfs/dbraw/zinc/29/70/88/195297088.db2.gz BUDQGLKUJRTWIE-MRXNPFEDSA-N 0 0 486.018 4.661 10 0 JJAERN COc1cccc(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3)c2)c1 ZINC000057486261 195344299 /nfs/dbraw/zinc/34/42/99/195344299.db2.gz ZOVUHMQCJFRKHJ-UHFFFAOYSA-N 0 0 457.555 4.786 10 0 JJAERN O=Cc1ccc(-c2cc3c(nccc3Br)n2S(=O)(=O)c2ccccc2)cc1F ZINC000095938054 129941896 /nfs/dbraw/zinc/94/18/96/129941896.db2.gz MOJDVYKUVNTYPY-UHFFFAOYSA-N 0 0 459.296 4.654 10 0 JJAERN CC(C)Cn1c2nnc(SCc3ccccc3Cl)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256674 519491443 /nfs/dbraw/zinc/49/14/43/519491443.db2.gz YNGXXEIKNSMPPB-UHFFFAOYSA-N 0 0 484.025 4.784 10 0 JJAERN CC(=O)N1CCOc2cc(S(=O)(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)c(C)cc21 ZINC000021661493 519604344 /nfs/dbraw/zinc/60/43/44/519604344.db2.gz VBFFETYVMXHVOY-UHFFFAOYSA-N 0 0 461.543 4.689 10 0 JJAERN CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)N[C@H](c2ccco2)c2ccccc2)c1=O ZINC000014993345 519709072 /nfs/dbraw/zinc/70/90/72/519709072.db2.gz UUEMGZSCTVJTLP-VWLOTQADSA-N 0 0 475.589 4.804 10 0 JJAERN CC(=O)O[C@@H]1[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]2COC(C)(C)O[C@H]12 ZINC000033693052 519757300 /nfs/dbraw/zinc/75/73/00/519757300.db2.gz SOENFNIYAKGMHW-GCFVYEKYSA-N 0 0 488.580 4.846 10 0 JJAERN CCCNC(=O)N(CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1 ZINC000036122747 519883114 /nfs/dbraw/zinc/88/31/14/519883114.db2.gz MWZCFURGCPCPHN-JOCHJYFZSA-N 0 0 457.640 4.721 10 0 JJAERN CCCCN1C(=O)N[C@@H](c2cccc(NC(=O)c3cccc(Cl)c3)c2)C(C(=O)OC)=C1C ZINC000035711320 520561041 /nfs/dbraw/zinc/56/10/41/520561041.db2.gz COJHSDLDVDIHSF-NRFANRHFSA-N 0 0 455.942 4.906 10 0 JJAERN CCOc1cc(Br)c(/C=C2/NC(=S)N(C3CCCCC3)C2=O)cc1OCC ZINC000033567187 520649376 /nfs/dbraw/zinc/64/93/76/520649376.db2.gz VVJWGUKGLFKBLJ-MHWRWJLKSA-N 0 0 453.402 4.637 10 0 JJAERN CCOc1ccccc1-c1noc(-c2nnn(Cc3nc(-c4ccccc4OC)oc3C)c2C)n1 ZINC000033296964 521443910 /nfs/dbraw/zinc/44/39/10/521443910.db2.gz MGXIACNJBAVQMJ-UHFFFAOYSA-N 0 0 472.505 4.723 10 0 JJAERN CCN1c2ccccc2S/C1=C\C1=CC(=C2C(=O)N(CC)C(=S)N(CC)C2=O)CCC1 ZINC000039440183 521730860 /nfs/dbraw/zinc/73/08/60/521730860.db2.gz WKVZDDZHIOADHB-HKWRFOASSA-N 0 0 453.633 4.862 10 0 JJAERN CN(C)c1ccc(NC(=O)COc2ccccc2)cc1CN(C[C@@H]1CCCO1)C(=O)CC(C)(C)C ZINC000034921697 522225436 /nfs/dbraw/zinc/22/54/36/522225436.db2.gz MBDOGFJSZGINJC-DEOSSOPVSA-N 0 0 481.637 4.714 10 0 JJAERN COCCCOc1cc(C[C@@H](C[C@@H]2N=C(OC)[C@@H](C(C)C)N=C2OC)C(C)C)ccc1OC ZINC000065740319 523409268 /nfs/dbraw/zinc/40/92/68/523409268.db2.gz RKIUFQFNIHIYIY-AWRGLXIESA-N 0 0 462.631 4.812 10 0 in-vitro JJAERN COCCN(Cc1cc2ccc(Cl)cc2nc1-c1ccccc1OC)C(=O)c1cc(C)nn1C ZINC000012512436 523742059 /nfs/dbraw/zinc/74/20/59/523742059.db2.gz MZPDMXDIXYVZPA-UHFFFAOYSA-N 0 0 478.980 4.895 10 0 JJAERN Cc1ccc(C)c(S(=O)(=O)N2CCOc3ccc(COCc4cccc(F)c4)cc3C2)c1 ZINC000033297354 524189865 /nfs/dbraw/zinc/18/98/65/524189865.db2.gz BLFIGBLTTOABOE-UHFFFAOYSA-N 0 0 455.551 4.743 10 0 JJAERN C[C@H](CCNc1cc(C(=O)N(C)[C@H](C)c2ccccn2)cc(S(=O)(=O)N(C)C)c1)c1ccccc1 ZINC000014755246 524198676 /nfs/dbraw/zinc/19/86/76/524198676.db2.gz ATQCMIQISPHUPG-NHCUHLMSSA-N 0 0 494.661 4.771 10 0 JJAERN COc1ccccc1CCNC(=O)[C@@H]1CC[C@H](c2ccccc2)N(C(=O)Cc2cccs2)C1 ZINC000034737895 524418930 /nfs/dbraw/zinc/41/89/30/524418930.db2.gz ICUOOAQLJJPLEV-ISKFKSNPSA-N 0 0 462.615 4.638 10 0 JJAERN COc1ccccc1[C@@H]1CN(CC(=O)NCCc2nc3cc(Cl)ccc3[nH]2)Cc2ccccc2O1 ZINC000042881742 524760978 /nfs/dbraw/zinc/76/09/78/524760978.db2.gz OHEOCLLOXGXPJH-VWLOTQADSA-N 0 0 490.991 4.520 10 0 JJAERN C[C@H]1C[C@@H](n2c(=O)c3cc4c(cc3c2=O)c(=O)n([C@H]2C[C@H](C)CC(C)(C)C2)c4=O)CC(C)(C)C1 ZINC000033687650 524838309 /nfs/dbraw/zinc/83/83/09/524838309.db2.gz ZXKJKTFZHNJUTN-XLAORIBOSA-N 0 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CC[C@H](C)N(Cc1c(-c2ccccc2F)noc1N1CCOCC1)C(=O)Cc1ccccc1 ZINC000036313244 523940168 /nfs/dbraw/zinc/94/01/68/523940168.db2.gz SYVONIFACCPHOM-IBGZPJMESA-N 0 0 451.542 4.687 10 0 JJAERN CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000014879526 523955792 /nfs/dbraw/zinc/95/57/92/523955792.db2.gz WLCZKVRGSJSIRS-QHCPKHFHSA-N 0 0 476.598 4.713 10 0 JJAERN CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000014879527 523956624 /nfs/dbraw/zinc/95/66/24/523956624.db2.gz WLCZKVRGSJSIRS-HSZRJFAPSA-N 0 0 476.598 4.713 10 0 JJAERN COc1ccc(CO[C@H]2[C@@H](F)O[C@@H]3O[C@@H](c4ccccc4)O[C@@H]3[C@@H]2OCc2ccc(OC)cc2)cc1 ZINC000033572375 524118928 /nfs/dbraw/zinc/11/89/28/524118928.db2.gz XVVQXVAIQPLPAO-HKVPEBPQSA-N 0 0 496.531 4.941 10 0 in-vitro JJAERN Cc1ccccc1-n1c2nn(CN3CCc4[nH]c5ccccc5c4C3)c(=S)n2c2ccccc2c1=O ZINC000008721286 525027090 /nfs/dbraw/zinc/02/70/90/525027090.db2.gz UIHTZIOENDCTNL-UHFFFAOYSA-N 0 0 492.608 4.975 10 0 JJAERN C[C@@H]1CN(c2nc3cc(Cl)ccc3c3nnc(C4CCCCC4)n32)CCN1C(=O)c1ccco1 ZINC000034700336 525074940 /nfs/dbraw/zinc/07/49/40/525074940.db2.gz JFBNAALSZFGQIE-MRXNPFEDSA-N 0 0 478.984 4.923 10 0 JJAERN COc1ccc2c(C)nc(N3CCC(C(=O)N(C)Cc4ccccc4C(F)(F)F)CC3)nc2c1 ZINC000014881850 525497683 /nfs/dbraw/zinc/49/76/83/525497683.db2.gz OWQLDGKLLGDNDL-UHFFFAOYSA-N 0 0 472.511 4.841 10 0 JJAERN COc1cccc(NC(=O)c2c(N)c(C(=O)c3ccc(Br)cc3)n3ccccc23)c1 ZINC000022760400 526201649 /nfs/dbraw/zinc/20/16/49/526201649.db2.gz PYXCEXGQXWTOEV-UHFFFAOYSA-N 0 0 464.319 4.776 10 0 JJAERN Cc1ccc2nc(N(C)Cc3cc[nH]n3)c(CN(C[C@H]3CCCO3)C(=O)c3ccc(F)cc3)cc2c1 ZINC000019143626 526251500 /nfs/dbraw/zinc/25/15/00/526251500.db2.gz FCMAWJNQOMBJNN-RUZDIDTESA-N 0 0 487.579 4.863 10 0 JJAERN O=C(NCCc1ccccc1)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12 ZINC000033251447 526427730 /nfs/dbraw/zinc/42/77/30/526427730.db2.gz ZHUDORMKPVHCQG-UHFFFAOYSA-N 0 0 460.378 4.719 10 0 JJAERN Cc1oc(-c2ccccc2NC(=O)[C@H]2CCCO2)nc1CNC(=O)CCc1nc2ccccc2s1 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COc1ccc2c(c1)C(N1CCCN(S(=O)(=O)c3ccccc3C)CC1)=Nc1ccccc1O2 ZINC000034814692 569662755 /nfs/dbraw/zinc/66/27/55/569662755.db2.gz PSOXINHTDKBAAL-UHFFFAOYSA-N 0 0 477.586 4.584 10 0 JJAERN Cc1ccc(OCc2nc(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)/C=C/c3ccccc3)cs2)cc1 ZINC000034905370 569670405 /nfs/dbraw/zinc/67/04/05/569670405.db2.gz FPCSROYTVTULSZ-JKLYREDQSA-N 0 0 475.614 4.901 10 0 JJAERN CC(C)CCN1C(=O)c2ccccc2[C@@H]1Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 ZINC000035730862 569709305 /nfs/dbraw/zinc/70/93/05/569709305.db2.gz OGXJASRPRUOHTR-AREMUKBSSA-N 0 0 471.557 4.958 10 0 JJAERN CCOC(=O)N1CCN(C(=O)C[C@H](c2c[nH]c3c2cccc3CC)c2ccc(OC)c(OC)c2)CC1 ZINC000035888805 569721394 /nfs/dbraw/zinc/72/13/94/569721394.db2.gz VIPDSDPOWSWCMM-QFIPXVFZSA-N 0 0 493.604 4.570 10 0 JJAERN CCOC(=O)[C@@H]1CCCN(C(=O)c2c(C)n(-c3ccc(Cl)c(Cl)c3)nc2C2CC2)C1 ZINC000035981261 569742683 /nfs/dbraw/zinc/74/26/83/569742683.db2.gz MLTBUWUSWWCHSD-OAHLLOKOSA-N 0 0 450.366 4.780 10 0 JJAERN CCN(CC)C(=O)c1cc(NC(=O)C2CCCC2)ccc1N1CCCN(C(=O)C2CCCC2)CC1 ZINC000036005866 569747350 /nfs/dbraw/zinc/74/73/50/569747350.db2.gz OOMXAEXMYFEQFT-UHFFFAOYSA-N 0 0 482.669 4.526 10 0 JJAERN O=C(CCC(=O)N1CCn2cccc2[C@H]1c1ccc(F)cc1)NCc1cccc(C(F)(F)F)c1 ZINC000037425565 569788907 /nfs/dbraw/zinc/78/89/07/569788907.db2.gz BAIHGNLXKGBUAB-XMMPIXPASA-N 0 0 473.470 4.674 10 0 JJAERN Cc1ccc([C@H]2c3cc(OCC(=O)N(C)Cc4ccco4)ccc3CCN2C(=O)C2CC2)cc1 ZINC000037603610 569798045 /nfs/dbraw/zinc/79/80/45/569798045.db2.gz GEAIYKLTVSNTFE-MHZLTWQESA-N 0 0 458.558 4.510 10 0 JJAERN CCC1=C(C(=O)OC)[C@H](c2ccc(C(F)(F)F)cc2)N2C(CC(=O)N3CCCC3)=CSC2=N1 ZINC000102258795 569811630 /nfs/dbraw/zinc/81/16/30/569811630.db2.gz HLTVFOHTGWIENS-FQEVSTJZSA-N 0 0 479.524 4.856 10 0 JJAERN CCOC(=O)C1=CN(C(=O)c2ccccc2)[C@@H]([C@@H]2CCC(C)=CN2C(=O)c2ccccc2)CC1 ZINC000048523724 569846140 /nfs/dbraw/zinc/84/61/40/569846140.db2.gz MZEOTMJCZCTOCO-LOSJGSFVSA-N 0 0 458.558 4.947 10 0 JJAERN O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)[C@@H](c1ccccc1)S(=O)(=O)Cc1ccccc1 ZINC000048547834 569846546 /nfs/dbraw/zinc/84/65/46/569846546.db2.gz PJJQJQGJQWAPPZ-OAQYLSRUSA-N 0 0 462.354 4.857 10 0 JJAERN COc1cc2c(cc1OC)[C@H](C(=O)N1CCC[C@@H](C)C1)[C@H](c1ccc(SC)cc1)N(C)C2=O ZINC000230077492 570044504 /nfs/dbraw/zinc/04/45/04/570044504.db2.gz WORJUKRCACQPIZ-XRJVTAMDSA-N 0 0 468.619 4.595 10 0 JJAERN CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](C[C@H]5O[C@]6(CC[C@@H](C)CO6)[C@H](C)[C@H]54)[C@H]3CC(=O)[C@@]2(O)C1 ZINC000253530246 570102867 /nfs/dbraw/zinc/10/28/67/570102867.db2.gz QQQWWULPCZSUFF-TUNOAKNZSA-N 0 0 488.665 4.659 10 0 JJAERN COc1c2cc(c(OC(C)=O)c1OC)CCCC[C@@H](OC(C)=O)CCc1ccc(OC(C)=O)c-2c1 ZINC000034473667 290708104 /nfs/dbraw/zinc/70/81/04/290708104.db2.gz BNBXVUFQYVWVAG-OAQYLSRUSA-N 0 0 484.545 4.812 10 0 biogenic JJAERN CC[C@H](C)N1C(=O)N(c2cccc(Cl)c2)[C@H](n2oc(=O)n(-c3cccc(Cl)c3)c2=O)C1(C)C ZINC000001057157 194011304 /nfs/dbraw/zinc/01/13/04/194011304.db2.gz TTYHUNUWGASBFQ-IFXJQAMLSA-N 0 0 491.375 4.917 10 0 JJAERN CCCCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@H](C)C2 ZINC000004759511 194395377 /nfs/dbraw/zinc/39/53/77/194395377.db2.gz OVXOUHKIRNFJRG-MRXNPFEDSA-N 0 0 479.440 4.738 10 0 JJAERN CCc1ccc(-n2c3nnc(SCC(=O)Nc4ccccc4C(C)=O)n3c3ccccc3c2=O)cc1 ZINC000009283296 194657039 /nfs/dbraw/zinc/65/70/39/194657039.db2.gz ONTGUWTTWOHDKC-UHFFFAOYSA-N 0 0 497.580 4.529 10 0 JJAERN Cc1ccc(Cn2c3nnc(SCC(=O)Nc4cc(C)ccc4C)n3c3ccccc3c2=O)cc1 ZINC000009632598 194831579 /nfs/dbraw/zinc/83/15/79/194831579.db2.gz ROMQSZLNIBBAMM-UHFFFAOYSA-N 0 0 483.597 4.749 10 0 JJAERN O=C(Cn1c2c(-c3cccc(Cl)c3)sc(=S)n2c2ccccc2c1=O)NC[C@@H]1CCCO1 ZINC000020861542 195233616 /nfs/dbraw/zinc/23/36/16/195233616.db2.gz HMNSMEZOQHNOAV-INIZCTEOSA-N 0 0 486.018 4.661 10 0 JJAERN Cc1nn(-c2ccccc2)c2c1N(C(=O)CCC(=O)Nc1ccccc1Br)CCS2 ZINC000021163333 195288530 /nfs/dbraw/zinc/28/85/30/195288530.db2.gz PYQUJCTWMGOJQZ-UHFFFAOYSA-N 0 0 485.407 4.801 10 0 JJAERN [NH3+][C@@H](CC(=O)[O-])[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1C(F)(F)F ZINC000021302325 195293617 /nfs/dbraw/zinc/29/36/17/195293617.db2.gz BYNIXSQOMSYHNF-LADGPHEKSA-N 0 0 469.459 4.947 10 0 JJAERN CCc1ccc([C@H]2CC[C@H](C(=O)Nc3ccc(OC)c(OC)c3)CN2C(=O)NC(C)C)cc1 ZINC000096281706 130028584 /nfs/dbraw/zinc/02/85/84/130028584.db2.gz WKYHIBWGPNFPTK-RBBKRZOGSA-N 0 0 453.583 4.776 10 0 JJAERN CCCN1c2ccc(NC(=O)c3ccccc3Cl)cc2S(=O)(=O)N=C1c1cccc(OC)c1 ZINC000096292751 130045590 /nfs/dbraw/zinc/04/55/90/130045590.db2.gz OTEHUHAFTYKZBY-UHFFFAOYSA-N 0 0 483.977 4.966 10 0 JJAERN CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)O[C@H](CNC(=O)CCn2ccc(C)n2)C4)s1 ZINC000014994026 518297444 /nfs/dbraw/zinc/29/74/44/518297444.db2.gz XJRHUWCPFPWSHB-FQEVSTJZSA-N 0 0 459.571 4.786 10 0 JJAERN CCOC(=O)CCn1nc(-c2cccc(OC)c2)c(Br)c1-c1cccc(OC)c1 ZINC000022566408 520720480 /nfs/dbraw/zinc/72/04/80/520720480.db2.gz CMZGARVFDOPALQ-UHFFFAOYSA-N 0 0 459.340 4.950 10 0 JJAERN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(=O)/c(=C/c3ccccc3Cl)sc2=N1 ZINC000006237747 520811432 /nfs/dbraw/zinc/81/14/32/520811432.db2.gz FAQJJYZZPJNUNF-FOOJEKODSA-N 0 0 485.996 4.527 10 0 JJAERN CCOc1ccc2nc(N3CCC[C@@H](C(=O)N4CCC(OCc5ccccc5)CC4)C3)nc(C)c2c1 ZINC000020272078 521303922 /nfs/dbraw/zinc/30/39/22/521303922.db2.gz GOWFUPPJYYAYIS-HSZRJFAPSA-N 0 0 488.632 4.761 10 0 JJAERN CCCCc1nc2onc(-c3ccccc3)c2c(N2CCCN(C(=O)c3ccccc3OC)CC2)n1 ZINC000034810401 521314182 /nfs/dbraw/zinc/31/41/82/521314182.db2.gz UOERCLJHSAWYFD-UHFFFAOYSA-N 0 0 485.588 4.989 10 0 JJAERN CCCN(C)c1cc(COC)nc(SCc2ccc(C(=O)NCc3ccccc3)cc2)n1 ZINC000036053913 521516663 /nfs/dbraw/zinc/51/66/63/521516663.db2.gz NENNSUUVBOVMDB-UHFFFAOYSA-N 0 0 450.608 4.692 10 0 JJAERN CCCn1c2nnc(SCC(=O)Nc3ccc(C)cc3Cl)n2c2cc(Cl)ccc2c1=O ZINC000033255038 521641493 /nfs/dbraw/zinc/64/14/93/521641493.db2.gz KVDXZGOYSAPQSE-UHFFFAOYSA-N 0 0 476.389 4.800 10 0 JJAERN CCNC(=O)[C@H]1[C@H](c2ccc(NC(=O)c3cccs3)cc2)OC(=O)N1Cc1cccc(C)c1 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MYKNYXGZOMHOAU-UHFFFAOYSA-N 0 0 497.580 4.740 10 0 JJAERN O=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000010011566 562957044 /nfs/dbraw/zinc/95/70/44/562957044.db2.gz QZUSZMSVUPXOTE-UHFFFAOYSA-N 0 0 491.594 4.552 10 0 JJAERN CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c([C@@H](O)c3ccc(F)cc3)c2)c(C)c1 ZINC000011677432 562957380 /nfs/dbraw/zinc/95/73/80/562957380.db2.gz FUBBWDWIGBTUPQ-QFIPXVFZSA-N 0 0 453.466 4.524 10 0 investigational JJAERN COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)Cc3csc(C)n3)CC2)c1 ZINC000012027486 562958646 /nfs/dbraw/zinc/95/86/46/562958646.db2.gz HATRWZRMWMHEHC-UHFFFAOYSA-N 0 0 485.613 4.928 10 0 JJAERN Cc1nc2cnccc2n1CC1CCN(C(=O)/C=C(\c2ccccc2)c2ccc(N)cc2)CC1 ZINC000013863943 563003657 /nfs/dbraw/zinc/00/36/57/563003657.db2.gz SHRZPPGBHUQHFN-KOEQRZSOSA-N 0 0 451.574 4.692 10 0 JJAERN COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@H](C)C2 ZINC000015270773 563011535 /nfs/dbraw/zinc/01/15/35/563011535.db2.gz QUGMSTJBNZWXQS-SQHYZVFZSA-N 0 0 458.507 4.549 10 0 biogenic,in-vitro JJAERN CC[C@@H](c1cc(F)c(OC(C)=O)c(OC(C)=O)c1)[C@@H](C)c1cc(F)c(OC(C)=O)c(OC(C)=O)c1 ZINC000031490235 563108138 /nfs/dbraw/zinc/10/81/38/563108138.db2.gz WSTGQGOLZDAWND-HXPMCKFVSA-N 0 0 492.471 4.963 10 0 in-man JJAERN CCCN(CC(=O)N1CCn2cccc2[C@H]1c1ccc(C)cc1)C(=O)Nc1ccc(OC)cc1OC ZINC000033742344 569633178 /nfs/dbraw/zinc/63/31/78/569633178.db2.gz XSADUWOSECCKFS-HHHXNRCGSA-N 0 0 490.604 4.689 10 0 JJAERN CCOc1ccccc1NC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1 ZINC000034681314 569643183 /nfs/dbraw/zinc/64/31/83/569643183.db2.gz ZMMUUYOXLMONKD-UHFFFAOYSA-N 0 0 479.968 4.740 10 0 JJAERN COc1cccc2c1Oc1ccccc1N=C2N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000034814714 569662751 /nfs/dbraw/zinc/66/27/51/569662751.db2.gz QVGAFWAYJQJCQQ-UHFFFAOYSA-N 0 0 483.977 4.539 10 0 JJAERN COc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3cccc(Cl)c3)CC1)=Nc1ccccc1O2 ZINC000034814658 569662764 /nfs/dbraw/zinc/66/27/64/569662764.db2.gz RNFNSJGAPSJNID-UHFFFAOYSA-N 0 0 483.977 4.539 10 0 JJAERN CN(CCc1ccccn1)C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 ZINC000034888227 569669073 /nfs/dbraw/zinc/66/90/73/569669073.db2.gz RMWZXMOMSXKERG-UHFFFAOYSA-N 0 0 459.859 4.778 10 0 JJAERN C[C@@H](NC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C(=O)c3ccco3)C[C@H]12)c1ccccc1 ZINC000035871374 569718598 /nfs/dbraw/zinc/71/85/98/569718598.db2.gz SZSBCCDMVCMFNE-ODOSVJCGSA-N 0 0 497.517 4.679 10 0 JJAERN C[C@@H](NC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C(=O)c3ccco3)C[C@H]12)c1ccccc1 ZINC000035871376 569718620 /nfs/dbraw/zinc/71/86/20/569718620.db2.gz SZSBCCDMVCMFNE-FRGLQRNOSA-N 0 0 497.517 4.679 10 0 JJAERN Cc1cc(-c2c(C)nc3c(OCC(=O)Nc4ccc(C)cc4)cccn3c2=O)nn1-c1ccc(F)cc1 ZINC000035911252 569726360 /nfs/dbraw/zinc/72/63/60/569726360.db2.gz ZNFPCYCTWNHHMY-UHFFFAOYSA-N 0 0 497.530 4.629 10 0 JJAERN CCCN(Cc1cc(NC(=O)c2cccc(F)c2)ccc1N(C)C)S(=O)(=O)c1ccc(F)cc1 ZINC000035944597 569732062 /nfs/dbraw/zinc/73/20/62/569732062.db2.gz HIYZKIGLLCXJDC-UHFFFAOYSA-N 0 0 487.572 4.884 10 0 JJAERN 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CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N[C@@H](C)c3ccccc3)cc12 ZINC000002957533 194180514 /nfs/dbraw/zinc/18/05/14/194180514.db2.gz LVNSEWLAVCLODZ-ZDUSSCGKSA-N 0 0 466.588 4.613 10 0 JJAERN O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)NC2CCCCCC2)c1 ZINC000003022538 194209497 /nfs/dbraw/zinc/20/94/97/194209497.db2.gz NQKACOAFZOUWMI-UHFFFAOYSA-N 0 0 469.376 4.842 10 0 JJAERN CCOC(=O)c1coc2cc(-c3c(C)oc4cc(O[C@@H](C)C(=O)OC)ccc4c3=O)ccc12 ZINC000003121511 194228650 /nfs/dbraw/zinc/22/86/50/194228650.db2.gz MWIHNHXSSRCOKV-AWEZNQCLSA-N 0 0 450.443 4.632 10 0 JJAERN O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1cccc(Cc2ccccc2)c1)c1ccc(Cl)cc1 ZINC000003261031 194255283 /nfs/dbraw/zinc/25/52/83/194255283.db2.gz AFTYIJUHRWIEQG-UHFFFAOYSA-N 0 0 487.992 4.952 10 0 JJAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccc(C)cc2Cl)C[C@H]1C ZINC000004759435 194395386 /nfs/dbraw/zinc/39/53/86/194395386.db2.gz QEZMDBKQOHAYAC-LLVKDONJSA-N 0 0 457.777 4.509 10 0 JJAERN CC[C@H](C(=O)Nc1cccc(OC)c1)N1c2ccc(Cl)cc2C(c2ccccc2)=NCC1=O ZINC000009834168 194984183 /nfs/dbraw/zinc/98/41/83/194984183.db2.gz RWRPKGJJOAHGLS-JOCHJYFZSA-N 0 0 461.949 4.950 10 0 JJAERN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccccc1 ZINC000009836197 194987325 /nfs/dbraw/zinc/98/73/25/194987325.db2.gz QHGNGGQDXGNVDJ-YWUSGSKHSA-N 0 0 472.383 4.587 10 0 JJAERN CC[C@H](C)N(C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccc(OC)cc1)[C@@H](C)CC ZINC000012632054 195064423 /nfs/dbraw/zinc/06/44/23/195064423.db2.gz ZZUUNGIBBHHEMQ-ROUUACIJSA-N 0 0 493.633 4.560 10 0 JJAERN CCOc1ccc(OCC)c(NC(=O)C[S@](=O)Cc2nc(-c3ccc(C)cc3)oc2C)c1 ZINC000020737598 195213683 /nfs/dbraw/zinc/21/36/83/195213683.db2.gz TYPOTHDWVBZLIJ-YTTGMZPUSA-N 0 0 456.564 4.643 10 0 JJAERN CCCOc1c(Br)cc(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1OCC ZINC000020932556 195251828 /nfs/dbraw/zinc/25/18/28/195251828.db2.gz QNDGGIVXKDDWAC-HXUWFJFHSA-N 0 0 475.383 4.903 10 0 JJAERN [NH3+][C@@H](CC(=O)[O-])[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(C(F)(F)F)c1 ZINC000021302344 195293737 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COC(=O)[C@](O)(c1ccc(N(C)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F ZINC000002027027 524007065 /nfs/dbraw/zinc/00/70/65/524007065.db2.gz LKRXDIBIDIIJEU-QGZVFWFLSA-N 0 0 451.228 4.585 10 0 JJAERN Cc1ccc(NC(=O)CSc2nnc3n2c2ccc(F)cc2c(=O)n3CC(C)C)c(Cl)c1 ZINC000033255114 525085821 /nfs/dbraw/zinc/08/58/21/525085821.db2.gz JPTYSNBARIOMSK-UHFFFAOYSA-N 0 0 473.961 4.532 10 0 JJAERN Cc1ccc(NC(=O)N(Cc2c(-c3ccccc3F)noc2N2CCOCC2)C[C@H]2CCCO2)cc1 ZINC000036313352 525115536 /nfs/dbraw/zinc/11/55/36/525115536.db2.gz GNMGKMVLLOZJJM-OAQYLSRUSA-N 0 0 494.567 4.839 10 0 JJAERN Cc1ccccc1[C@@]1(CC(=O)N2CCc3c(Cl)cccc3C2)CC(=O)N(C2CCCC2)C1=O ZINC000014978337 525398874 /nfs/dbraw/zinc/39/88/74/525398874.db2.gz SDHGHJHKESKHAS-HHHXNRCGSA-N 0 0 464.993 4.563 10 0 JJAERN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)Nc1ccc(F)cc1)C(=O)N2Cc1ccccc1 ZINC000036155801 525581637 /nfs/dbraw/zinc/58/16/37/525581637.db2.gz OHFMGGCTCFEARN-RUZDIDTESA-N 0 0 463.534 4.815 10 0 JJAERN Cc1ccsc1CN(Cc1nc(C(=O)NCc2ccncc2)co1)Cc1ccc(F)cc1 ZINC000036072344 525844615 /nfs/dbraw/zinc/84/46/15/525844615.db2.gz KJYNNTZZRZOFSF-UHFFFAOYSA-N 0 0 450.539 4.711 10 0 JJAERN C[C@H](Oc1ccccc1Cl)C(=O)N1CCO[C@@H](COCc2c(Cl)cccc2Cl)C1 ZINC000022639651 525962292 /nfs/dbraw/zinc/96/22/92/525962292.db2.gz LBOPJIFDYHRWSP-LSDHHAIUSA-N 0 0 458.769 4.858 10 0 JJAERN Cc1noc(C)c1CCC(=O)NCc1nc(-c2cccc(NC(=O)c3ccoc3C)c2)oc1C ZINC000014992764 526487892 /nfs/dbraw/zinc/48/78/92/526487892.db2.gz JFLYHXFHPMWYGW-UHFFFAOYSA-N 0 0 462.506 4.658 10 0 JJAERN O=C(c1cc2ncccn2n1)N(Cc1ccc(OCc2ccc(F)cc2)cc1)Cc1cccnc1 ZINC000012247029 526645118 /nfs/dbraw/zinc/64/51/18/526645118.db2.gz VBJDXGNVBOPXDA-UHFFFAOYSA-N 0 0 467.504 4.685 10 0 JJAERN Cc1oc(-c2cccc(NC(=O)CC(C)C)c2)nc1CNC(=O)CCc1ccc2c(c1)OCO2 ZINC000014970281 526734126 /nfs/dbraw/zinc/73/41/26/526734126.db2.gz SCJPZSNTEHIWBQ-UHFFFAOYSA-N 0 0 463.534 4.612 10 0 JJAERN O=C(N[C@@H]1CCCc2ccccc21)c1ccc(CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)cc1 ZINC000035458243 526914504 /nfs/dbraw/zinc/91/45/04/526914504.db2.gz HOEOWLCDKFNANV-VPUSJEBWSA-N 0 0 479.580 4.645 10 0 JJAERN Cc1nc(N2CCC(C(=O)N3CC[C@@](O)(c4ccccc4)[C@H]4CCCC[C@@H]43)CC2)nc2ccccc12 ZINC000014996326 526962909 /nfs/dbraw/zinc/96/29/09/526962909.db2.gz JOTRIIDHDGZGNY-OGXMWTIWSA-N 0 0 484.644 4.834 10 0 JJAERN O=C(Nc1ccc(C(=O)N2CCC[C@H](C(=O)NCc3ccccc3)C2)cc1)c1ccc(Cl)cc1 ZINC000021705760 527160501 /nfs/dbraw/zinc/16/05/01/527160501.db2.gz KRXPFUBGXXKBBZ-QFIPXVFZSA-N 0 0 475.976 4.761 10 0 JJAERN [NH3+][C@@H](Cc1ccc2ccccc2c1)[C@@H](C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071613255 527336675 /nfs/dbraw/zinc/33/66/75/527336675.db2.gz SOGGUBTXTOHOIK-SVBPBHIXSA-N 0 0 451.522 4.766 10 0 JJAERN O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2cc(Cl)ccc21)c1cccc(C(F)(F)F)c1 ZINC000020152708 527353439 /nfs/dbraw/zinc/35/34/39/527353439.db2.gz REPLNKZYFGYBFN-UHFFFAOYSA-N 0 0 472.850 4.767 10 0 JJAERN O=C(NC1CCCCC1)c1ccc2c(=O)[nH]c3c(-c4cccc(C(F)(F)F)c4)nnn3c2c1 ZINC000021867815 527517752 /nfs/dbraw/zinc/51/77/52/527517752.db2.gz CYEJMYCUSUSDHH-UHFFFAOYSA-N 0 0 455.440 4.731 10 0 JJAERN Cc1nn(C)cc1/C=C1\N=C(SCC(=O)Nc2cccc3ccccc32)N(c2ccccc2)C1=O ZINC000002785757 527689189 /nfs/dbraw/zinc/68/91/89/527689189.db2.gz PSIQHDLOBKIATF-IWIPYMOSSA-N 0 0 481.581 4.997 10 0 JJAERN COCCN1C(=O)c2ccccc2[C@@H](C(=O)N(C)Cc2ccccc2)[C@@H]1c1cn(C)c2ccccc12 ZINC000009560913 555358195 /nfs/dbraw/zinc/35/81/95/555358195.db2.gz ISFFUOQFAABBHT-IZLXSDGUSA-N 0 0 481.596 4.764 10 0 JJAERN Cc1cc(C)cc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(Cl)cc2)c1 ZINC000009831451 555533749 /nfs/dbraw/zinc/53/37/49/555533749.db2.gz CRAQPZGJDVDSRQ-UHFFFAOYSA-N 0 0 485.975 4.934 10 0 JJAERN C[C@H](NC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)c1ccccc1 ZINC000009831493 555534032 /nfs/dbraw/zinc/53/40/32/555534032.db2.gz QRJVSPRKLAMBOI-SFHVURJKSA-N 0 0 485.975 4.556 10 0 JJAERN CCOCSc1nnc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)s1 ZINC000020169227 555680158 /nfs/dbraw/zinc/68/01/58/555680158.db2.gz FIHWYHSXYWMDLE-UHFFFAOYSA-N 0 0 484.632 4.603 10 0 JJAERN Cc1c(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)sc2ncnc(NCc3ccco3)c12 ZINC000015005879 555850573 /nfs/dbraw/zinc/85/05/73/555850573.db2.gz OZCXUQRJIZDPMU-OAQYLSRUSA-N 0 0 487.629 4.520 10 0 JJAERN CCc1ccc(CNC(=O)c2ccc(-n3cc(NC(=O)c4ccc(C)cc4C)cn3)cc2)nc1 ZINC000012051942 555896361 /nfs/dbraw/zinc/89/63/61/555896361.db2.gz QKJUSJBQSOJZIP-UHFFFAOYSA-N 0 0 453.546 4.629 10 0 JJAERN O=C(c1cccc2ccccc21)N1CCc2nc(Cc3ccccc3C(F)(F)F)[nH]c(=O)c2C1 ZINC000016531443 556142461 /nfs/dbraw/zinc/14/24/61/556142461.db2.gz IDOIRYVLJXOFEX-UHFFFAOYSA-N 0 0 463.459 4.731 10 0 JJAERN CCOC(=O)c1cc(-c2cccc(NC(=O)COCc3ccccc3)c2)n(-c2ccccc2OC)n1 ZINC000025149157 556188744 /nfs/dbraw/zinc/18/87/44/556188744.db2.gz PTFWGXYCQHTWNP-UHFFFAOYSA-N 0 0 485.540 4.880 10 0 JJAERN CC[C@@H]1CCCCN1C(=O)CCCCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000026779771 556261760 /nfs/dbraw/zinc/26/17/60/556261760.db2.gz CGPJUWOJQDCFTB-ISPGYRLHSA-N 0 0 474.648 4.968 10 0 JJAERN Cc1oc(-c2cccc(NC(=O)c3ccccn3)c2)nc1CNC(=O)c1cc(F)c(F)cc1F ZINC000011788698 562957685 /nfs/dbraw/zinc/95/76/85/562957685.db2.gz FDCHCTOMJSATAN-UHFFFAOYSA-N 0 0 466.419 4.645 10 0 JJAERN CC[C@H](c1cc(F)c(OC(C)=O)c(OC(C)=O)c1)[C@H](C)c1cc(F)c(OC(C)=O)c(OC(C)=O)c1 ZINC000031490237 563108132 /nfs/dbraw/zinc/10/81/32/563108132.db2.gz WSTGQGOLZDAWND-BLVKFPJESA-N 0 0 492.471 4.963 10 0 in-man JJAERN Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc4c3ncnc4N)cc2)cc1 ZINC000034783328 563115060 /nfs/dbraw/zinc/11/50/60/563115060.db2.gz INQBVHWEOAKYED-UHFFFAOYSA-N 0 0 481.564 4.833 10 0 in-vitro JJAERN COC(=O)[C@@H]1CCCN1c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1 ZINC000036351867 563127053 /nfs/dbraw/zinc/12/70/53/563127053.db2.gz XNPILZWANOBMQM-NRFANRHFSA-N 0 0 471.479 4.967 10 0 JJAERN CC(C)Oc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1 ZINC000040919187 563156544 /nfs/dbraw/zinc/15/65/44/563156544.db2.gz SISPHKIVBBRCSU-UHFFFAOYSA-N 0 0 488.419 4.923 10 0 JJAERN COC(=O)c1sc2nc(CN3CCN(c4ccccc4)CC3)ccc2c1NC(=O)C1CCCCC1 ZINC000064152303 569616440 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ZINC000014971744 525070066 /nfs/dbraw/zinc/07/00/66/525070066.db2.gz NQIIDRBSSHOJJD-GOSISDBHSA-N 0 0 467.569 4.692 10 0 JJAERN Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1C ZINC000020416181 525200802 /nfs/dbraw/zinc/20/08/02/525200802.db2.gz ZQMGVUNQHNVICP-JOCHJYFZSA-N 0 0 467.573 4.771 10 0 JJAERN COc1ccc([C@@H]2[C@H](C(=O)N[C@H]3CCC[C@@H](C)[C@H]3C)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000036067105 525274881 /nfs/dbraw/zinc/27/48/81/525274881.db2.gz TZPGGWLJOLSQHO-BPKIODLLSA-N 0 0 480.605 4.564 10 0 JJAERN Cc1ccccc1[C@]1(CC(=O)N2CCc3c(Cl)cccc3C2)CC(=O)N(C2CCCC2)C1=O ZINC000014978340 525449372 /nfs/dbraw/zinc/44/93/72/525449372.db2.gz SDHGHJHKESKHAS-MHZLTWQESA-N 0 0 464.993 4.563 10 0 JJAERN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12 ZINC000016789930 525924986 /nfs/dbraw/zinc/92/49/86/525924986.db2.gz FGNHUNDHTFOINZ-MRVPVSSYSA-N 0 0 467.662 4.792 10 0 JJAERN C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12 ZINC000016789932 525931476 /nfs/dbraw/zinc/93/14/76/525931476.db2.gz FGNHUNDHTFOINZ-QMMMGPOBSA-N 0 0 467.662 4.792 10 0 JJAERN COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)N(C)C(=O)C2CC2)c1 ZINC000014976458 526072950 /nfs/dbraw/zinc/07/29/50/526072950.db2.gz APIIHXUYXATDFH-SANMLTNESA-N 0 0 459.590 4.508 10 0 JJAERN O=C(CCc1ccc2c(c1)OCO2)N1CCC2(C[C@@H]2C(=O)NCC2(c3ccccc3)CCCC2)CC1 ZINC000014888304 526598248 /nfs/dbraw/zinc/59/82/48/526598248.db2.gz OXERGODZLBQELI-XMMPIXPASA-N 0 0 488.628 4.605 10 0 JJAERN O=C(COc1ccccc1)Nc1cccc(N2CCCN(Cc3cc(F)ccc3F)C2=O)c1 ZINC000037544436 526986182 /nfs/dbraw/zinc/98/61/82/526986182.db2.gz UDADTGXTFMKFEZ-UHFFFAOYSA-N 0 0 451.473 4.815 10 0 JJAERN O=C(c1ccc(Cl)cc1)N(CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1cccc(C(F)(F)F)c1 ZINC000009500036 555284725 /nfs/dbraw/zinc/28/47/25/555284725.db2.gz DKTPCSBLGYCVHF-LOHFZDIYSA-N 0 0 474.866 4.770 10 0 JJAERN Cc1ccc(Cn2c3nnc(CCC(=O)Nc4cccc(Cl)c4)n3c3ccccc3c2=O)cc1 ZINC000009831392 555533491 /nfs/dbraw/zinc/53/34/91/555533491.db2.gz MCEVDHCPUWWABP-UHFFFAOYSA-N 0 0 471.948 4.626 10 0 JJAERN Cc1ccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(Cl)cc2)cc1C ZINC000009831449 555533761 /nfs/dbraw/zinc/53/37/61/555533761.db2.gz JKKUDWZRIWEBBU-UHFFFAOYSA-N 0 0 485.975 4.934 10 0 JJAERN CCOC(=O)c1ccc(NC(=S)N(Cc2ccco2)Cc2cccc(OC)c2OC)cc1 ZINC000020168982 555679780 /nfs/dbraw/zinc/67/97/80/555679780.db2.gz KZEVAZWWQBCXMC-UHFFFAOYSA-N 0 0 454.548 4.873 10 0 JJAERN CCOc1ccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(F)c(Cl)c2)cc1 ZINC000020176458 555682263 /nfs/dbraw/zinc/68/22/63/555682263.db2.gz WRISUCPAKCMSSM-UHFFFAOYSA-N 0 0 466.022 4.799 10 0 JJAERN COc1ccc(CN(CCCN2CCOCC2)C(=S)Nc2cc(Cl)ccc2Cl)c(OC)c1 ZINC000020247386 555742109 /nfs/dbraw/zinc/74/21/09/555742109.db2.gz YVFZZNFFTHSWOL-UHFFFAOYSA-N 0 0 498.476 4.932 10 0 JJAERN O=C(C[C@@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O)Nc1ccc(Br)cn1 ZINC000020560836 555811586 /nfs/dbraw/zinc/81/15/86/555811586.db2.gz DIIIMANAAWKTBS-IBGZPJMESA-N 0 0 454.299 4.709 10 0 JJAERN CCCCOC(=O)c1ccc(NCN2C(=O)S/C(=C\c3ccc(C(=O)OC)cc3)C2=O)cc1 ZINC000020583491 555837196 /nfs/dbraw/zinc/83/71/96/555837196.db2.gz SZHKTIBDGLKKPX-ZHZULCJRSA-N 0 0 468.531 4.536 10 0 JJAERN COc1cc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccccc2)ccc1OC1Cc2ccccc2C1 ZINC000012149173 555921021 /nfs/dbraw/zinc/92/10/21/555921021.db2.gz NGTAYCJNBGJBPG-DEOSSOPVSA-N 0 0 493.625 4.611 10 0 JJAERN O=C(c1ccc(Cl)nc1)N1CCN(c2nccc(-c3ccc(Oc4ccccc4)cc3)n2)CC1 ZINC000023461487 556072463 /nfs/dbraw/zinc/07/24/63/556072463.db2.gz JRHTTXUZJPCVHF-UHFFFAOYSA-N 0 0 471.948 4.947 10 0 JJAERN Cc1cc2nc(-c3ccccc3)c(N3CCN(C(=O)c4ccc(Cl)nc4)CC3)nc2cc1C ZINC000025146437 556185060 /nfs/dbraw/zinc/18/50/60/556185060.db2.gz CZSUMAMZWXDCME-UHFFFAOYSA-N 0 0 457.965 4.924 10 0 JJAERN CC[C@H]1CCCCN1C(=O)CCCCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000026779773 556261773 /nfs/dbraw/zinc/26/17/73/556261773.db2.gz CGPJUWOJQDCFTB-CQHJRZBDSA-N 0 0 474.648 4.968 10 0 JJAERN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)/C=C/c2ccc(Cl)cc2Cl)C1=O ZINC000003812120 562928723 /nfs/dbraw/zinc/92/87/23/562928723.db2.gz BYULDQRRUINTAA-SWDTZWKESA-N 0 0 464.352 4.963 10 0 in-vitro JJAERN COC(=O)c1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccoc4C)c3)oc2C)c1 ZINC000011813070 562957820 /nfs/dbraw/zinc/95/78/20/562957820.db2.gz GGFWWOFIQFJMGI-UHFFFAOYSA-N 0 0 473.485 4.520 10 0 JJAERN O=C1c2c(O)cccc2C(C2c3cccc(O)c3C(=O)c3c(O)cccc32)c2cccc(O)c21 ZINC000013606551 562978812 /nfs/dbraw/zinc/97/88/12/562978812.db2.gz VEBBCQINQQBIOM-UHFFFAOYSA-N 0 0 450.446 4.562 10 0 JJAERN CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@]23C)O1 ZINC000014209999 563005557 /nfs/dbraw/zinc/00/55/57/563005557.db2.gz XIGBHUXQOPWGDK-YDQYPMPQSA-N 0 0 492.741 4.683 10 0 JJAERN Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nnc2c1 ZINC000035998707 563121765 /nfs/dbraw/zinc/12/17/65/563121765.db2.gz VATOEUXNKZGEPM-UHFFFAOYSA-N 0 0 466.589 4.748 10 0 JJAERN CCc1nc(OC)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(C)c(C)c1 ZINC000040393350 563138398 /nfs/dbraw/zinc/13/83/98/563138398.db2.gz QNLPHNYLCGQRJK-ILBGXUMGSA-N 0 0 460.622 4.548 10 0 JJAERN Cc1nn(-c2ccc(C)cc2)c2nc(N3CCC[C@H](C(=O)NCc4cccc(C)c4)C3)sc12 ZINC000065080884 569659670 /nfs/dbraw/zinc/65/96/70/569659670.db2.gz MIDMHKNEEPCUKV-NRFANRHFSA-N 0 0 459.619 4.940 10 0 JJAERN COc1ccccc1OCc1nc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)c2ccccc2C)cs1 ZINC000034905797 569670596 /nfs/dbraw/zinc/67/05/96/569670596.db2.gz NUKDOWMSTKFKQX-UXHICEINSA-N 0 0 479.602 4.510 10 0 JJAERN COc1ccccc1OCc1nc(C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2ccccc2C)cs1 ZINC000034905798 569670631 /nfs/dbraw/zinc/67/06/31/569670631.db2.gz NUKDOWMSTKFKQX-PMACEKPBSA-N 0 0 479.602 4.510 10 0 JJAERN CC(C)CN(Cc1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1N(C)C)C(=O)c1ccco1 ZINC000034921838 569672585 /nfs/dbraw/zinc/67/25/85/569672585.db2.gz RNMUZIMMHVEDED-UHFFFAOYSA-N 0 0 473.570 4.584 10 0 JJAERN COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000034927846 569673132 /nfs/dbraw/zinc/67/31/32/569673132.db2.gz YSAZWMVOPIAPOS-RPWUZVMVSA-N 0 0 482.502 4.949 10 0 JJAERN COc1ccccc1Oc1cc(-c2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)ncn1 ZINC000035526597 569698860 /nfs/dbraw/zinc/69/88/60/569698860.db2.gz GMUNKANNPHDUPP-UHFFFAOYSA-N 0 0 455.470 4.603 10 0 JJAERN CC(C)CCN1C(=O)c2ccccc2[C@H]1Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 ZINC000035730861 569709265 /nfs/dbraw/zinc/70/92/65/569709265.db2.gz OGXJASRPRUOHTR-SANMLTNESA-N 0 0 471.557 4.958 10 0 JJAERN CC(C)N(Cc1cc(NC(=O)C2CCC2)ccc1N(C)C)S(=O)(=O)c1cccc(Cl)c1 ZINC000035944588 569732054 /nfs/dbraw/zinc/73/20/54/569732054.db2.gz ZDLFDSKYZBFFAO-UHFFFAOYSA-N 0 0 464.031 4.744 10 0 JJAERN CCOC(=O)[C@H]1CCCN(C(=O)c2c(C)n(-c3ccc(Cl)c(Cl)c3)nc2C2CC2)C1 ZINC000035981262 569742592 /nfs/dbraw/zinc/74/25/92/569742592.db2.gz MLTBUWUSWWCHSD-HNNXBMFYSA-N 0 0 450.366 4.780 10 0 JJAERN O=C(NCC1CC1)[C@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000036042106 569753928 /nfs/dbraw/zinc/75/39/28/569753928.db2.gz IQTNMOICQJUOJJ-PMACEKPBSA-N 0 0 450.888 4.741 10 0 JJAERN COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1C)N(C(=O)Nc1ccccc1F)CC2 ZINC000036048396 569756014 /nfs/dbraw/zinc/75/60/14/569756014.db2.gz FFEMYSPBGILDKI-QHCPKHFHSA-N 0 0 477.536 4.713 10 0 JJAERN CCNC(=O)c1ccc(COc2ccc3c(c2)[C@H](c2cccc(F)c2)N(C(=O)CC)CC3)o1 ZINC000037604421 569798459 /nfs/dbraw/zinc/79/84/59/569798459.db2.gz GLEFIXQNEMCFML-VWLOTQADSA-N 0 0 450.510 4.632 10 0 JJAERN CCOP(=O)(Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C)OCC ZINC000039294726 569809340 /nfs/dbraw/zinc/80/93/40/569809340.db2.gz WBSFJYIYABHYRN-UHFFFAOYSA-N 0 0 473.507 4.568 10 0 JJAERN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC(C)CC3)N2[C@@H]1c1ccccc1F ZINC000102251494 569811282 /nfs/dbraw/zinc/81/12/82/569811282.db2.gz ZHZOAAYCSKZAHO-JOCHJYFZSA-N 0 0 457.571 4.612 10 0 JJAERN COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc(C)c(O)c(Br)c1 ZINC000226243965 570037203 /nfs/dbraw/zinc/03/72/03/570037203.db2.gz UQSJZJHNZVVKTE-UHFFFAOYSA-N 0 0 464.168 4.905 10 0 JJAERN Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2cc(C)c(O)c(Br)c2)c1 ZINC000226244234 570037433 /nfs/dbraw/zinc/03/74/33/570037433.db2.gz OCHGTYSEDWIMTH-UHFFFAOYSA-N 0 0 451.386 4.787 10 0 JJAERN CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](C[C@H]5O[C@@]6(CC[C@H](C)CO6)[C@H](C)[C@H]54)[C@H]3CC(=O)[C@@]2(O)C1 ZINC000253530243 570102862 /nfs/dbraw/zinc/10/28/62/570102862.db2.gz QQQWWULPCZSUFF-BQFZTFKNSA-N 0 0 488.665 4.659 10 0 JJAERN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(=O)/c(=C/c3ccccc3)sc2=N1 ZINC000003211184 194239579 /nfs/dbraw/zinc/23/95/79/194239579.db2.gz WJYFSKZXGBNLDN-FVIVVMBBSA-N 0 0 485.996 4.527 10 0 JJAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)Nc1ccccc1C(F)(F)F ZINC000003239618 194247901 /nfs/dbraw/zinc/24/79/01/194247901.db2.gz AKERKAUKDQHDNR-UHFFFAOYSA-N 0 0 495.486 4.783 10 0 JJAERN Cc1ccc(Cn2c3nnc(SCC(=O)N(CC(C)C)CC(C)C)n3c3ccccc3c2=O)cc1 ZINC000003293697 194268790 /nfs/dbraw/zinc/26/87/90/194268790.db2.gz XVYHILGRZCSFTA-UHFFFAOYSA-N 0 0 491.661 4.634 10 0 JJAERN O=C(N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1 ZINC000003468201 194331200 /nfs/dbraw/zinc/33/12/00/194331200.db2.gz DGNVZPMISJQCFK-AWEZNQCLSA-N 0 0 457.162 4.736 10 0 JJAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)NCCC1=CCCCC1 ZINC000009831459 194981821 /nfs/dbraw/zinc/98/18/21/194981821.db2.gz YTDIPVZSLXYGNL-UHFFFAOYSA-N 0 0 490.007 4.685 10 0 JJAERN CCOCCCn1c2nnc(S[C@H](C)C(=O)c3c(C)[nH]c4ccccc43)n2c2ccccc2c1=O ZINC000009947651 195031054 /nfs/dbraw/zinc/03/10/54/195031054.db2.gz KQNFSOGBPYCXFG-QGZVFWFLSA-N 0 0 489.601 4.624 10 0 JJAERN CCCOc1c(Br)cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)cc1Br ZINC000020926872 195249323 /nfs/dbraw/zinc/24/93/23/195249323.db2.gz SQXQCAWVVSRFPI-UHFFFAOYSA-N 0 0 457.162 4.988 10 0 JJAERN CC(=O)N1CCN(C(=O)[C@@H](c2ccccc2)n2c3ccccc3nc2Cc2cccc(Cl)c2)CC1 ZINC000037398185 519578051 /nfs/dbraw/zinc/57/80/51/519578051.db2.gz LSPUPPGFDLCEFQ-HHHXNRCGSA-N 0 0 487.003 4.561 10 0 JJAERN CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CNCc2ccccc2Cl)CC1 ZINC000014956610 520963298 /nfs/dbraw/zinc/96/32/98/520963298.db2.gz KMJTZOLEGJTOMR-UHFFFAOYSA-N 0 0 452.986 4.765 10 0 JJAERN CCNC(=O)[C@@H]1[C@H](c2ccc(NC(=O)c3cccs3)cc2)OC(=O)N1Cc1cccc(C)c1 ZINC000036217396 521744885 /nfs/dbraw/zinc/74/48/85/521744885.db2.gz AROXIOPPJJZQQB-VXKWHMMOSA-N 0 0 463.559 4.507 10 0 JJAERN CCNC(=O)[C@@H]1[C@H](c2ccc(NC(=O)c3cccc(C)c3)cc2)OC(=O)N1Cc1ccc(F)cc1 ZINC000036215703 521744910 /nfs/dbraw/zinc/74/49/10/521744910.db2.gz RIZZRCKJFFYIRD-ZEQRLZLVSA-N 0 0 475.520 4.585 10 0 JJAERN COC[C@@H](C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(OC(F)F)cc1 ZINC000018189338 522284773 /nfs/dbraw/zinc/28/47/73/522284773.db2.gz ATGVBFOSNBQTJV-IJXVVRQKSA-N 0 0 461.490 4.589 10 0 JJAERN COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4cnn(C(C)C)c4)c(C)o3)cc2)s1 ZINC000014960777 522967581 /nfs/dbraw/zinc/96/75/81/522967581.db2.gz RLCGVZOUKAWCKO-UHFFFAOYSA-N 0 0 493.589 4.818 10 0 JJAERN CN(Cc1ccccc1C(F)(F)F)C(=O)C[C@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O ZINC000014887386 523358731 /nfs/dbraw/zinc/35/87/31/523358731.db2.gz ZDAYTKNGRBYFEE-RUZDIDTESA-N 0 0 490.497 4.833 10 0 JJAERN COc1ccc(C(=O)[C@@H](C)Sc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(C)cc2)cc1 ZINC000033546555 523776292 /nfs/dbraw/zinc/77/62/92/523776292.db2.gz LKTIRTZYQWNSEV-GOSISDBHSA-N 0 0 484.581 4.773 10 0 JJAERN CC[C@H](C)CNc1cnc2c(c1)c(NC(=O)[C@H]1CCOC1)c(C(=O)OC)n2CCCc1ccccc1 ZINC000014749712 523887740 /nfs/dbraw/zinc/88/77/40/523887740.db2.gz RUUOQKALYUWFQH-FPOVZHCZSA-N 0 0 492.620 4.889 10 0 JJAERN COc1ccc(CN(C(=O)C(C)C)[C@@H](C)c2ccccc2)cc1OCc1nc(CO)cs1 ZINC000036094341 523986879 /nfs/dbraw/zinc/98/68/79/523986879.db2.gz RSQAIESYLKDMJF-SFHVURJKSA-N 0 0 454.592 4.969 10 0 JJAERN COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)CCn1nc(C)cc1C)C2 ZINC000020514422 524189200 /nfs/dbraw/zinc/18/92/00/524189200.db2.gz RARQDYWLHWBGLS-UHFFFAOYSA-N 0 0 469.969 4.649 10 0 JJAERN COc1ccc(OC)c(CNS(=O)(=O)c2cc(-c3nc(-c4ccccc4)cs3)n(C)c2C)c1 ZINC000065008719 524836036 /nfs/dbraw/zinc/83/60/36/524836036.db2.gz OFSBBXUMRRGLSP-UHFFFAOYSA-N 0 0 483.615 4.620 10 0 JJAERN COc1ccc([C@H]2[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000020112867 525435220 /nfs/dbraw/zinc/43/52/20/525435220.db2.gz TZPGGWLJOLSQHO-SDAODIOOSA-N 0 0 480.605 4.564 10 0 JJAERN Cc1ccc(OCc2nc(C(=O)N[C@@H]3CCCC[C@H]3NC(=O)/C=C/c3ccccc3)cs2)cc1 ZINC000034905371 525447351 /nfs/dbraw/zinc/44/73/51/525447351.db2.gz FPCSROYTVTULSZ-NQOXEKHISA-N 0 0 475.614 4.901 10 0 JJAERN COc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1Cc2ccccc2O[C@@H](c2ccccc2OC)C1)CC3 ZINC000014963789 525485003 /nfs/dbraw/zinc/48/50/03/525485003.db2.gz KSPWXIVBVRTOMP-GDLZYMKVSA-N 0 0 497.595 4.706 10 0 JJAERN Cc1c(C(=O)Nc2nc3ccccc3s2)sc2ncn(Cc3cccc(F)c3)c(=O)c12 ZINC000002911166 525665604 /nfs/dbraw/zinc/66/56/04/525665604.db2.gz XLWADZBGOPLAII-UHFFFAOYSA-N 0 0 450.520 4.816 10 0 JJAERN COc1cccc(-n2c(CNC(=O)CC3CCCC3)nnc2SCCc2ccccc2)c1 ZINC000014971536 525747248 /nfs/dbraw/zinc/74/72/48/525747248.db2.gz RGTZDZXSJGRFIH-UHFFFAOYSA-N 0 0 450.608 4.807 10 0 JJAERN O=C([O-])c1cc(NC(=O)c2ccccc2Cl)cnc1N1CCC(CC[NH+]2CCCCC2)CC1 ZINC000064978904 526351185 /nfs/dbraw/zinc/35/11/85/526351185.db2.gz ZWWFVCSHASIRRL-UHFFFAOYSA-N 0 0 471.001 4.778 10 0 JJAERN O=C(NCc1ccccc1)c1ccc2c(=O)[nH]c3c(-c4cccc(C(F)(F)F)c4)nnn3c2c1 ZINC000021867810 526738701 /nfs/dbraw/zinc/73/87/01/526738701.db2.gz WOBQDFNZPYRUQI-UHFFFAOYSA-N 0 0 463.419 4.599 10 0 JJAERN O=C(NCc1csc(-c2ccccc2)n1)[C@H]1CCCN1C(=O)c1ccccc1C(F)(F)F ZINC000033129847 526809097 /nfs/dbraw/zinc/80/90/97/526809097.db2.gz JBJVSTFDKHPVLX-LJQANCHMSA-N 0 0 459.493 4.750 10 0 JJAERN O=C(COc1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1Cl)Nc1ccc(F)cc1 ZINC000033315659 526946383 /nfs/dbraw/zinc/94/63/83/526946383.db2.gz RJDNPLODKCHBMW-MOSHPQCFSA-N 0 0 465.868 4.594 10 0 JJAERN O=C(C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O)N1CC[C@H](c2ccc(F)cc2)C1 ZINC000012245021 527148385 /nfs/dbraw/zinc/14/83/85/527148385.db2.gz HCJWDZXDMAOPGE-PPHZAIPVSA-N 0 0 482.983 4.825 10 0 JJAERN O=C(C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O)N1CC[C@H](c2ccc(F)cc2)C1 ZINC000012245023 527189090 /nfs/dbraw/zinc/18/90/90/527189090.db2.gz HCJWDZXDMAOPGE-UZTOHYMASA-N 0 0 482.983 4.825 10 0 JJAERN [NH3+][C@@H](Cc1ccc(Cl)cc1Cl)[C@@H](C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071613140 527334018 /nfs/dbraw/zinc/33/40/18/527334018.db2.gz WZOFWPOIOCTQEQ-GOTSBHOMSA-N 0 0 470.352 4.920 10 0 JJAERN COC(=O)c1c2ccc3cc(C)ccc3n2c(C(=O)c2cccc(Br)c2)c1C(=O)OC ZINC000001098857 553906904 /nfs/dbraw/zinc/90/69/04/553906904.db2.gz LEHGCWJWHVJHNU-UHFFFAOYSA-N 0 0 480.314 4.968 10 0 JJAERN COC(=O)[C@@](O)(c1ccc(N(C)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F ZINC000002027030 554009099 /nfs/dbraw/zinc/00/90/99/554009099.db2.gz LKRXDIBIDIIJEU-KRWDZBQOSA-N 0 0 451.228 4.585 10 0 JJAERN Cc1ccc(C(=O)COC(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)OCC(=O)c2ccc(C)c(C)c2)cc1C ZINC000013153800 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PJKDWZTWEZYFSA-UHFFFAOYSA-N 0 0 451.489 4.766 10 0 JJAERN O=C(c1cccc(F)c1)N(Cc1cccc(OCCc2ccsc2)c1)[C@H]1CCCCNC1=O ZINC000014999499 555843940 /nfs/dbraw/zinc/84/39/40/555843940.db2.gz PLVNSAHPEBWCHZ-DEOSSOPVSA-N 0 0 466.578 4.820 10 0 JJAERN C[C@@H](c1nccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCSCC1 ZINC000015007054 555851461 /nfs/dbraw/zinc/85/14/61/555851461.db2.gz LVACEHNXUGVADC-IBGZPJMESA-N 0 0 467.660 4.957 10 0 JJAERN COc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)cc1 ZINC000011911232 555858843 /nfs/dbraw/zinc/85/88/43/555858843.db2.gz LILVLSMDZRVLCS-QHCPKHFHSA-N 0 0 476.577 4.969 10 0 JJAERN Cc1ccccc1[C@]1(CC(=O)N(C)[C@@H](C)c2cccs2)CC(=O)N(Cc2ccccc2)C1=O ZINC000012038069 555891342 /nfs/dbraw/zinc/89/13/42/555891342.db2.gz DZAWKYDBYIOAIA-DCFHFQCYSA-N 0 0 460.599 4.863 10 0 JJAERN O=C(c1ccc(-c2ccc(F)c(F)c2)s1)N1CC(=O)N2CCc3ccc(Cl)cc3[C@@H]2C1 ZINC000023450735 556065328 /nfs/dbraw/zinc/06/53/28/556065328.db2.gz VAJZRXFUPKXULN-IBGZPJMESA-N 0 0 458.917 4.929 10 0 JJAERN COc1cc(Nc2ccc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc3n2)cc(OC)c1OC ZINC000032943631 556555571 /nfs/dbraw/zinc/55/55/71/556555571.db2.gz AMPNVQJPVKIKEY-MRXNPFEDSA-N 0 0 471.579 4.567 10 0 JJAERN COc1cc(Nc2ccc3cc(S(=O)(=O)N4CCCC[C@@H]4C)ccc3n2)cc(OC)c1OC ZINC000032943630 556555597 /nfs/dbraw/zinc/55/55/97/556555597.db2.gz AMPNVQJPVKIKEY-INIZCTEOSA-N 0 0 471.579 4.567 10 0 JJAERN CCOC(=O)Nc1ccc(SC[C@H]2CO[C@](Cn3ccnc3)(c3ccc(OC)cc3)O2)cc1 ZINC000004213144 562932703 /nfs/dbraw/zinc/93/27/03/562932703.db2.gz KLEPCGBEXOCIGS-QPPBQGQZSA-N 0 0 469.563 4.521 10 0 in-man JJAERN Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c2)no1 ZINC000029128429 563096231 /nfs/dbraw/zinc/09/62/31/563096231.db2.gz RVBQIDXHOLKEKQ-LILOVNGRSA-N 0 0 490.816 4.529 10 0 JJAERN CCc1nc(OC)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C)c(C)c1 ZINC000040393351 563138407 /nfs/dbraw/zinc/13/84/07/563138407.db2.gz QNLPHNYLCGQRJK-UKILVPOCSA-N 0 0 460.622 4.548 10 0 JJAERN Cc1ccc(Cl)cc1NC(=O)N1CCC(c2ccn3ncc(C(=O)N4CCCC4)c3c2)CC1 ZINC000064611910 569623230 /nfs/dbraw/zinc/62/32/30/569623230.db2.gz BXXVMDGOCYKXPN-UHFFFAOYSA-N 0 0 465.985 4.944 10 0 JJAERN Cc1ccc([C@@H]2c3cc(OCC(=O)NCCc4ccccn4)ccc3CCN2C(=O)CC(C)C)cc1 ZINC000034686661 569645440 /nfs/dbraw/zinc/64/54/40/569645440.db2.gz PARZNIFBQZBLJA-SSEXGKCCSA-N 0 0 485.628 4.648 10 0 JJAERN Cc1ccc(OCc2nc(C(=O)N[C@H]3CCCC[C@H]3NC(=O)/C=C/c3ccccc3)cs2)cc1 ZINC000034905372 569670398 /nfs/dbraw/zinc/67/03/98/569670398.db2.gz FPCSROYTVTULSZ-MEBAVKDDSA-N 0 0 475.614 4.901 10 0 JJAERN Cc1ccc(OCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)/C=C/c3ccccc3)cs2)cc1 ZINC000034905369 569670401 /nfs/dbraw/zinc/67/04/01/569670401.db2.gz FPCSROYTVTULSZ-QBCCSFBISA-N 0 0 475.614 4.901 10 0 JJAERN CCOC(=O)C[C@H](O)C[C@H](O)CC[C@H]1[C@@H](C)C=CC2=C[C@H](C)C[C@H](OC(=O)C(C)(C)CC)[C@@H]21 ZINC000077313025 569706022 /nfs/dbraw/zinc/70/60/22/569706022.db2.gz VVAUQJHCHXQKFR-MLKWKJRISA-N 0 0 464.643 4.584 10 0 in-vitro JJAERN COc1ccc(C(=O)N(Cc2ccccc2F)C[C@@H]2CC(c3ccccc3F)=NO2)c(OC)c1 ZINC000035839527 569713594 /nfs/dbraw/zinc/71/35/94/569713594.db2.gz OXBUSVXWGSCIQP-IBGZPJMESA-N 0 0 466.484 4.818 10 0 JJAERN COc1ccc(C(=O)N(Cc2ccc(F)cc2F)C[C@H]2CC(c3ccccc3F)=NO2)c(OC)c1 ZINC000035839603 569713631 /nfs/dbraw/zinc/71/36/31/569713631.db2.gz SCAOXEFWNCQAEP-LJQANCHMSA-N 0 0 484.474 4.957 10 0 JJAERN CC[C@H]1Oc2ccc(NC(=O)Cc3ccc(OC)cc3)cc2CN(CCc2ccc(F)cc2)C1=O ZINC000035909369 569724654 /nfs/dbraw/zinc/72/46/54/569724654.db2.gz SBEBUHGXYWTAPJ-RUZDIDTESA-N 0 0 476.548 4.758 10 0 JJAERN COc1ccc(-c2nc(NCc3ccccn3)nc3nn(-c4ccc(Cl)cc4)c(N)c32)cc1 ZINC000035929289 569731433 /nfs/dbraw/zinc/73/14/33/569731433.db2.gz YYUMLZUAMDFSGL-UHFFFAOYSA-N 0 0 457.925 4.734 10 0 JJAERN CCOC(=O)C1CCN(C(=O)c2cnc(-c3ccc(C)cc3)nc2N(C)Cc2ccccc2)CC1 ZINC000035988037 569743655 /nfs/dbraw/zinc/74/36/55/569743655.db2.gz SKTMSKCZWTYVRJ-UHFFFAOYSA-N 0 0 472.589 4.504 10 0 JJAERN COc1cc(/C=c2\sc3nc(-c4ccccc4Cl)nn3c2=O)ccc1OCc1ccc(C)cc1 ZINC000040004588 569813597 /nfs/dbraw/zinc/81/35/97/569813597.db2.gz HJFWEZYNDLVCRE-UCQKPKSFSA-N 0 0 489.984 4.915 10 0 JJAERN CCOC(=O)C1=CN(C(=O)c2ccccc2)[C@@H]([C@H]2CCC(C)=CN2C(=O)c2ccccc2)CC1 ZINC000048523728 569846181 /nfs/dbraw/zinc/84/61/81/569846181.db2.gz MZEOTMJCZCTOCO-JWQCQUIFSA-N 0 0 458.558 4.947 10 0 JJAERN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000048534254 569846328 /nfs/dbraw/zinc/84/63/28/569846328.db2.gz IQUVAKDRWGQKDD-UHFFFAOYSA-N 0 0 474.897 4.869 10 0 JJAERN COc1ccc(C(=O)[C@H](CC(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)c2ccc(OC)cc2)cc1 ZINC000048553706 569846647 /nfs/dbraw/zinc/84/66/47/569846647.db2.gz GVLALEVRPAWOPK-FAFXCUDASA-N 0 0 475.585 4.715 10 0 JJAERN COc1ccc(N2CC(=O)N(c3ccc(C)cc3)[C@@H](/C(C)=C\c3ccccc3)C2=O)c(OC)c1 ZINC000208306659 569875309 /nfs/dbraw/zinc/87/53/09/569875309.db2.gz KYIYYUQRINMWQH-IIUTWDHUSA-N 0 0 456.542 4.864 10 0 JJAERN CC[C@@H](C)N1C(=O)N(c2cccc(Cl)c2)[C@@H](n2oc(=O)n(-c3cccc(Cl)c3)c2=O)C1(C)C ZINC000001057149 194011262 /nfs/dbraw/zinc/01/12/62/194011262.db2.gz TTYHUNUWGASBFQ-KUHUBIRLSA-N 0 0 491.375 4.917 10 0 JJAERN CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)cc12 ZINC000002957536 194180563 /nfs/dbraw/zinc/18/05/63/194180563.db2.gz YCEWROINMXOJJO-HEHGZKQESA-N 0 0 472.636 4.677 10 0 JJAERN COc1ccc([C@H]2C(=O)N(CCc3ccccc3)CC(=O)N2[C@H]2CCCc3ccccc32)cc1 ZINC000003039776 194215020 /nfs/dbraw/zinc/21/50/20/194215020.db2.gz KHQKYWZDGMCFRB-XCZPVHLTSA-N 0 0 454.570 4.727 10 0 JJAERN CC[C@H]1CCc2c(sc3nc(SCC(=O)N(CC)CC)n(-c4ccccc4)c(=O)c32)C1 ZINC000003657362 194353703 /nfs/dbraw/zinc/35/37/03/194353703.db2.gz QTVXEVQOEZSFOA-INIZCTEOSA-N 0 0 455.649 4.923 10 0 JJAERN Cc1ccc(C)c(-n2c3nnc(S[C@@H](C)C(=O)N(C)C4CCCCC4)n3c3ccccc3c2=O)c1 ZINC000012643585 195072564 /nfs/dbraw/zinc/07/25/64/195072564.db2.gz WNXBAKILWDJGDH-IBGZPJMESA-N 0 0 489.645 4.922 10 0 JJAERN CCc1nn(Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)c(=O)c2cc3cc(C)ccc3n21 ZINC000021166267 195288774 /nfs/dbraw/zinc/28/87/74/195288774.db2.gz WHPYUNDICCIZCC-UHFFFAOYSA-N 0 0 458.518 4.549 10 0 JJAERN [NH3+][C@H](CC(=O)[O-])[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 ZINC000021301912 195293583 /nfs/dbraw/zinc/29/35/83/195293583.db2.gz IEMUKRXXJRSUPL-ISKFKSNPSA-N 0 0 469.459 4.947 10 0 JJAERN O=S(=O)(c1ccccc1)n1cc(-c2cscn2)c2cc(C3CCC4(CC3)OCCO4)cnc21 ZINC000095936981 129941901 /nfs/dbraw/zinc/94/19/01/129941901.db2.gz BAXIMNDKLCDMLR-UHFFFAOYSA-N 0 0 481.599 4.798 10 0 JJAERN CCOC(=O)C[C@@H](O)C[C@@H](O)CC[C@H]1[C@@H](C)C=CC2=C[C@@H](C)C[C@@H](OC(=O)C(C)(C)CC)[C@@H]21 ZINC000096030914 129954415 /nfs/dbraw/zinc/95/44/15/129954415.db2.gz VVAUQJHCHXQKFR-FZKKHUMPSA-N 0 0 464.643 4.584 10 0 JJAERN Cc1ccc(C(=O)N2CCO[C@H](CN(Cc3ccco3)C(=O)c3ccc(C(F)(F)F)cc3)C2)cc1 ZINC000096281247 130027066 /nfs/dbraw/zinc/02/70/66/130027066.db2.gz IZPAIFSMWXUYGR-QHCPKHFHSA-N 0 0 486.490 4.790 10 0 JJAERN Cc1ccc(C(=O)N2CCO[C@@H](CN(Cc3ccco3)C(=O)c3ccc(C(F)(F)F)cc3)C2)cc1 ZINC000096281248 130027088 /nfs/dbraw/zinc/02/70/88/130027088.db2.gz IZPAIFSMWXUYGR-HSZRJFAPSA-N 0 0 486.490 4.790 10 0 JJAERN CC(C)Cn1c2nnc(SCC(=O)Nc3ccccc3Cl)n2c2cc(Cl)ccc2c1=O ZINC000033255125 519491082 /nfs/dbraw/zinc/49/10/82/519491082.db2.gz IAFABDSQSJKKLE-UHFFFAOYSA-N 0 0 476.389 4.738 10 0 JJAERN CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)N[C@@H](c2ccco2)c2ccccc2)c1=O ZINC000014993348 519708727 /nfs/dbraw/zinc/70/87/27/519708727.db2.gz UUEMGZSCTVJTLP-RUZDIDTESA-N 0 0 475.589 4.804 10 0 JJAERN CC(C)OCCCn1c2nnc(SCc3ccccc3F)n2c2ccc(Cl)cc2c1=O ZINC000033256523 519764960 /nfs/dbraw/zinc/76/49/60/519764960.db2.gz XGFDUBKMLYRLFV-UHFFFAOYSA-N 0 0 460.962 4.944 10 0 JJAERN CCCN(C)c1cc(-c2ccccc2)nc(SCc2cccc(C(=O)N3CCN(C)CC3)c2)n1 ZINC000036038705 521512549 /nfs/dbraw/zinc/51/25/49/521512549.db2.gz NSQPTRSUZPANAN-UHFFFAOYSA-N 0 0 475.662 4.670 10 0 JJAERN CCCN(CC(=O)N1CCn2cccc2[C@H]1c1cccc(F)c1)C(=O)Nc1ccc(F)c(F)c1 ZINC000035471622 521540285 /nfs/dbraw/zinc/54/02/85/521540285.db2.gz ZJYVAMDEIOJWBG-XMMPIXPASA-N 0 0 470.495 4.781 10 0 JJAERN CCCN(Cc1c(-c2ccccc2)noc1N1CCSCC1)C(=O)c1ccc2c(c1)OCO2 ZINC000036249624 521679448 /nfs/dbraw/zinc/67/94/48/521679448.db2.gz GEUNHPKBANNLCC-UHFFFAOYSA-N 0 0 465.575 4.676 10 0 JJAERN CCC1(CC)C[C@@H]1C(=O)NCc1nc(-c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)oc1C ZINC000012246693 521691121 /nfs/dbraw/zinc/69/11/21/521691121.db2.gz IINZICVIFSAKJE-JOCHJYFZSA-N 0 0 497.617 4.902 10 0 JJAERN COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NC3CCSCC3)cnc2n1CC(C)C ZINC000014532717 521764734 /nfs/dbraw/zinc/76/47/34/521764734.db2.gz YEIQEVFPAIQIIR-UHFFFAOYSA-N 0 0 480.634 4.968 10 0 JJAERN COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3ccc(F)c(F)c3)cnc2n1C ZINC000014746398 521770356 /nfs/dbraw/zinc/77/03/56/521770356.db2.gz NBDZMHTZIOBSLQ-UHFFFAOYSA-N 0 0 480.471 4.511 10 0 JJAERN COCCCN(CC(=O)N(Cc1cccn1Cc1cccc(OC)c1)C(C)(C)C)C(=O)C(C)(C)C ZINC000016463879 523235332 /nfs/dbraw/zinc/23/53/32/523235332.db2.gz MOQXODJFJPWDJV-UHFFFAOYSA-N 0 0 485.669 4.583 10 0 JJAERN COc1ccc(-n2nc3nc(NCc4ccccn4)nc(-c4ccc(F)c(Cl)c4)c3c2N)cc1 ZINC000037377493 523349370 /nfs/dbraw/zinc/34/93/70/523349370.db2.gz XEBOURMLUOKWMS-UHFFFAOYSA-N 0 0 475.915 4.873 10 0 JJAERN COc1ccc(/C=C/C(=O)N2CCC(n3c(=O)oc4ccc(Cl)cc43)CC2)c(Cl)c1OC ZINC000022672702 523386412 /nfs/dbraw/zinc/38/64/12/523386412.db2.gz FHZGVAQWUQAZKK-XBXARRHUSA-N 0 0 477.344 4.795 10 0 JJAERN COc1ccc(C(=O)NC[C@@H]2Cc3cc(-c4ccsc4)cc(Cl)c3O2)c(OC)c1OC ZINC000014982576 523706447 /nfs/dbraw/zinc/70/64/47/523706447.db2.gz VAWKCHRJQKAGOH-INIZCTEOSA-N 0 0 459.951 4.828 10 0 JJAERN COc1ccc(C(=O)O/C(=C/c2nccn2C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000008648867 523768608 /nfs/dbraw/zinc/76/86/08/523768608.db2.gz KXYUJVNZRLKJNP-XIEYBQDHSA-N 0 0 484.508 4.953 10 0 JJAERN CN(C(=O)C1CC1)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1 ZINC000014887889 523788787 /nfs/dbraw/zinc/78/87/87/523788787.db2.gz HUGGDDIOFWQCHQ-VWLOTQADSA-N 0 0 465.544 4.778 10 0 JJAERN CC[C@H](C)CC(=O)NCc1nc(-c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)oc1C ZINC000012246645 523851240 /nfs/dbraw/zinc/85/12/40/523851240.db2.gz SCGOSTQFJZNFQB-INIZCTEOSA-N 0 0 471.579 4.512 10 0 JJAERN CC[C@H](C)NC(=O)[C@@H]1[C@H](c2ccc(NC(=O)c3ccccc3)cc2)OC(=O)N1Cc1ccccc1 ZINC000036216207 523989563 /nfs/dbraw/zinc/98/95/63/523989563.db2.gz KNNSDYJJLMWMKQ-LQGLAIQGSA-N 0 0 471.557 4.916 10 0 JJAERN Cc1ccc(C)c(NC(=O)[C@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)c1 ZINC000020416169 524155972 /nfs/dbraw/zinc/15/59/72/524155972.db2.gz RCWSAYGYCKNBDO-QFIPXVFZSA-N 0 0 467.573 4.771 10 0 JJAERN Cc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)nc2)c1 ZINC000034667522 524218803 /nfs/dbraw/zinc/21/88/03/524218803.db2.gz KDABXYJSIZQCRE-UHFFFAOYSA-N 0 0 469.372 4.912 10 0 JJAERN COc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000033797278 524326383 /nfs/dbraw/zinc/32/63/83/524326383.db2.gz NUSBBQRAIWMONV-MKWGYRPRSA-N 0 0 485.008 4.981 10 0 JJAERN Cc1ccc(COc2ccc(/C=c3\sc4nc(-c5ccccc5Cl)nn4c3=O)cc2)cc1 ZINC000040004577 524628452 /nfs/dbraw/zinc/62/84/52/524628452.db2.gz AUFZOTCWZMQRIY-HMAPJEAMSA-N 0 0 459.958 4.907 10 0 JJAERN Cc1ccc(Cl)cc1N1CCN(C(=O)CCN2c3cccnc3Sc3ccccc3C2=O)CC1 ZINC000020512057 524731381 /nfs/dbraw/zinc/73/13/81/524731381.db2.gz NGIFKSBFUKWXDN-UHFFFAOYSA-N 0 0 493.032 4.894 10 0 JJAERN Cc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cccc(Br)c2)cc1Cl ZINC000020395333 525021289 /nfs/dbraw/zinc/02/12/89/525021289.db2.gz MZDAMCUWDGDVGS-KRWDZBQOSA-N 0 0 450.789 4.842 10 0 JJAERN Cc1ccc(NC(=O)N(Cc2c(-c3ccccc3F)noc2N2CCOCC2)C[C@@H]2CCCO2)cc1 ZINC000036313351 525116732 /nfs/dbraw/zinc/11/67/32/525116732.db2.gz GNMGKMVLLOZJJM-NRFANRHFSA-N 0 0 494.567 4.839 10 0 JJAERN COc1ccc([C@]2(O)c3c(O)c(C=C[C@@]4(C)CCC(C)(C)CO4)ccc3NC(=O)[C@@H]2OC)cc1 ZINC000014638578 525446743 /nfs/dbraw/zinc/44/67/43/525446743.db2.gz CVWJKBJRSZXDIW-YKHSHQDJSA-N 0 0 467.562 4.862 10 0 JJAERN COc1ccc([C@]2(O)c3c(O)c(C=C[C@]4(C)CCC(C)(C)CO4)ccc3NC(=O)[C@@H]2OC)cc1 ZINC000014638583 525446892 /nfs/dbraw/zinc/44/68/92/525446892.db2.gz CVWJKBJRSZXDIW-HPOANUJESA-N 0 0 467.562 4.862 10 0 JJAERN Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C(=O)NC4CCC4)cc3)nc2)cc1C ZINC000033139511 525610050 /nfs/dbraw/zinc/61/00/50/525610050.db2.gz YBNVSYCKOSCGOT-UHFFFAOYSA-N 0 0 451.548 4.574 10 0 JJAERN Cc1ccc([C@@H](NC(=O)c2cn(C3CCCC3)cc(C(=O)N3CCCCC3)c2=O)c2ccncc2)cc1 ZINC000012218230 525771775 /nfs/dbraw/zinc/77/17/75/525771775.db2.gz AWUCYPVIJMWZKH-HHHXNRCGSA-N 0 0 498.627 4.812 10 0 JJAERN Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)CCc4c(C)n[nH]c4C)c(C)o3)c2)s1 ZINC000014888502 526224324 /nfs/dbraw/zinc/22/43/24/526224324.db2.gz MTWUAXMQMXLDPO-UHFFFAOYSA-N 0 0 477.590 4.861 10 0 JJAERN O=C([O-])c1cc(NC(=O)c2ccc(Cl)cc2)cnc1N1CCC(CC[NH+]2CCCCC2)CC1 ZINC000064978906 526350727 /nfs/dbraw/zinc/35/07/27/526350727.db2.gz VQBCXDRMZJOYPE-UHFFFAOYSA-N 0 0 471.001 4.778 10 0 JJAERN O=C([O-])c1cc(NC(=O)c2cccc(Cl)c2)cnc1N1CCC(CC[NH+]2CCCCC2)CC1 ZINC000064978915 526351522 /nfs/dbraw/zinc/35/15/22/526351522.db2.gz GSWAILWWQFLICS-UHFFFAOYSA-N 0 0 471.001 4.778 10 0 JJAERN O=C(CCOc1ccc(Cl)cc1)N1CCO[C@@H](COCc2cccc(C(F)(F)F)c2)C1 ZINC000022629449 526528387 /nfs/dbraw/zinc/52/83/87/526528387.db2.gz UWHWKRRVMRVEEC-HXUWFJFHSA-N 0 0 457.876 4.572 10 0 JJAERN O=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H]2NC(=O)N(c3ccc(Oc4ccccc4)cc3)C(=O)[C@H]21 ZINC000004278035 526665520 /nfs/dbraw/zinc/66/55/20/526665520.db2.gz ORSHJKLRFDRUMY-YADHBBJMSA-N 0 0 495.457 4.837 10 0 biogenic JJAERN O=C(CN(C[C@H]1CCCO1)C(=O)c1ccccc1)N1CCc2sccc2[C@@H]1COc1ccccc1 ZINC000036119612 526698409 /nfs/dbraw/zinc/69/84/09/526698409.db2.gz GYYRFELROCHMEA-NOZRDPDXSA-N 0 0 490.625 4.574 10 0 JJAERN O=C(c1ccccn1)N([C@@H](Cc1ccccc1)C1CCN(C(=O)c2noc3c2CCCC3)CC1)C1CC1 ZINC000014984087 526813785 /nfs/dbraw/zinc/81/37/85/526813785.db2.gz DNZIVTASJDARNU-SANMLTNESA-N 0 0 498.627 4.717 10 0 JJAERN Cc1nc2c(cc(-c3ccccc3)nc2C(=O)N[C@@H]2C[C@H](C)CC(C)(C)C2)n1[C@@H]1CCS(=O)(=O)C1 ZINC000041105080 527096736 /nfs/dbraw/zinc/09/67/36/527096736.db2.gz NGZDCXIJFMIMTF-IOMROCGXSA-N 0 0 494.661 4.711 10 0 JJAERN O=c1c2cc(I)ccc2nc(/C=C\c2ccccc2O)n1-c1ccccc1 ZINC000033248086 527461597 /nfs/dbraw/zinc/46/15/97/527461597.db2.gz KOODLEKOLITSFD-RAXLEYEMSA-N 0 0 466.278 4.866 10 0 JJAERN COc1ccc(N2N[C@H](c3ccccc3)[C@@H](Sc3n[nH]c(-c4ccc(C)cc4)n3)C2=O)cc1 ZINC000096336866 536714227 /nfs/dbraw/zinc/71/42/27/536714227.db2.gz CRNFCCYDJVZOGC-FGZHOGPDSA-N 0 0 457.559 4.542 10 0 JJAERN COc1cccc(CNC(=O)[C@@H]2CS[C@@H](c3ccccc3)N2C(=O)Nc2ccccc2OC)c1 ZINC000009251710 555026276 /nfs/dbraw/zinc/02/62/76/555026276.db2.gz PAXXKOLZTZKJEI-DHLKQENFSA-N 0 0 477.586 4.668 10 0 JJAERN COc1cc(OC)c(N(C)C(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)cc1Cl ZINC000009407531 555168985 /nfs/dbraw/zinc/16/89/85/555168985.db2.gz RXQJJBRAANNIDY-UHFFFAOYSA-N 0 0 463.964 4.650 10 0 JJAERN Cc1c(C(=O)N(C)C[C@H](O)c2ccccc2)sc2ncnc(NCCc3ccccc3F)c12 ZINC000020271685 555748946 /nfs/dbraw/zinc/74/89/46/555748946.db2.gz ZDKXMJWHBIJNER-FQEVSTJZSA-N 0 0 464.566 4.599 10 0 JJAERN Cc1c(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)sc2ncnc(NCc3ccco3)c12 ZINC000015005881 555850592 /nfs/dbraw/zinc/85/05/92/555850592.db2.gz OZCXUQRJIZDPMU-NRFANRHFSA-N 0 0 487.629 4.520 10 0 JJAERN Cc1cnc(-n2ncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C2CC2)nc1-c1cccs1 ZINC000011911384 555859295 /nfs/dbraw/zinc/85/92/95/555859295.db2.gz ZXDHTMNPCRURPP-UHFFFAOYSA-N 0 0 488.592 4.678 10 0 JJAERN Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)c1cccc(-c3cccc(F)c3)c1)C2 ZINC000011970118 555873561 /nfs/dbraw/zinc/87/35/61/555873561.db2.gz WLXSNQOIFNYLPR-UHFFFAOYSA-N 0 0 486.572 4.781 10 0 JJAERN COc1ccccc1-n1cc(C(=O)N2CCOc3ccc([C@H](O)C4CCCCC4)cc3C2)cn1 ZINC000012128555 555911028 /nfs/dbraw/zinc/91/10/28/555911028.db2.gz VHBQTKYUSIADPG-AREMUKBSSA-N 0 0 461.562 4.529 10 0 JJAERN COCCCN(Cc1cc2cc3c(cc2nc1-c1cccs1)OCO3)C(=O)c1cncs1 ZINC000012149409 555921413 /nfs/dbraw/zinc/92/14/13/555921413.db2.gz ZJMGYKCFTYIUGX-UHFFFAOYSA-N 0 0 467.572 4.827 10 0 JJAERN COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3ccc(F)cc3)C2)cc1 ZINC000012242316 555945528 /nfs/dbraw/zinc/94/55/28/555945528.db2.gz FQXHDQDRMMIIIQ-RPBOFIJWSA-N 0 0 490.604 4.534 10 0 JJAERN COc1ccc2[nH]cc(CCNC(=O)c3ccc(Cl)c(-n4c(C)nc5cccnc54)c3)c2c1 ZINC000032932230 556547149 /nfs/dbraw/zinc/54/71/49/556547149.db2.gz XXLSHRQGDIXSPW-UHFFFAOYSA-N 0 0 459.937 4.845 10 0 JJAERN CCCCC[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1 ZINC000003982127 560193083 /nfs/dbraw/zinc/19/30/83/560193083.db2.gz PCRJJAXIHTZHNU-SDUSCBPUSA-N 0 0 461.643 4.910 10 0 in-vitro JJAERN CCOC(=O)C[C@H](O)C[C@H](O)/C=C/C1=C(c2ccc(F)cc2)c2ccccc2OC12CCCC2 ZINC000001547675 562921094 /nfs/dbraw/zinc/92/10/94/562921094.db2.gz ZADJRRFMOOACHL-WRBWEIJPSA-N 0 0 466.549 4.954 10 0 in-man JJAERN COc1cc(Nc2ncc3c(C)nc(-c4cccc(C(F)(F)F)c4)n3n2)cc(OC)c1OC ZINC000006716391 562938097 /nfs/dbraw/zinc/93/80/97/562938097.db2.gz FGUYNCHKIOFPMS-UHFFFAOYSA-N 0 0 459.428 4.888 10 0 JJAERN COc1ccccc1-c1nnc(C2CCN(S(=O)(=O)c3ccc(CC(C)C)cc3)CC2)o1 ZINC000008599677 562945368 /nfs/dbraw/zinc/94/53/68/562945368.db2.gz HICCDNBJRRVZRN-UHFFFAOYSA-N 0 0 455.580 4.512 10 0 JJAERN Cc1cc([S@](=O)C(F)(F)C(F)F)c(C)cc1NC(=O)NC(=O)c1c(F)cccc1F ZINC000031500334 563108287 /nfs/dbraw/zinc/10/82/87/563108287.db2.gz GYQHXXAGKKBNGO-SSEXGKCCSA-N 0 0 452.376 4.509 10 0 JJAERN Cc1nc(N2C(=O)CS[C@@H]2c2c(Br)cccc2Br)nc(C)c1C ZINC000040406654 563140209 /nfs/dbraw/zinc/14/02/09/563140209.db2.gz ATTPTERJORBYCK-OAHLLOKOSA-N 0 0 457.191 4.705 10 0 JJAERN O=C(N[C@H]1CCCc2ccccc21)C1CCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)CC1 ZINC000064873533 569641203 /nfs/dbraw/zinc/64/12/03/569641203.db2.gz IVAAWXBLTOXXDI-SANMLTNESA-N 0 0 492.623 4.855 10 0 JJAERN Cc1ccc([C@H]2c3cc(OCC(=O)NCCc4ccccn4)ccc3CCN2C(=O)CC(C)C)cc1 ZINC000034686662 569645495 /nfs/dbraw/zinc/64/54/95/569645495.db2.gz PARZNIFBQZBLJA-PMERELPUSA-N 0 0 485.628 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ZINC000003637869 194346342 /nfs/dbraw/zinc/34/63/42/194346342.db2.gz KIHZUXQELIRMSJ-UHFFFAOYSA-N 0 0 460.530 4.652 10 0 JJAERN Cc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c(Cl)c1 ZINC000004758795 194395116 /nfs/dbraw/zinc/39/51/16/194395116.db2.gz XIOOQYURSARAOI-UHFFFAOYSA-N 0 0 469.788 4.511 10 0 JJAERN COc1ccc(CCNc2c3ccccc3[nH]c(=O)c2Sc2nnc(-c3ccco3)o2)cc1 ZINC000009833959 194983752 /nfs/dbraw/zinc/98/37/52/194983752.db2.gz JYGUSJSGFCMOLX-UHFFFAOYSA-N 0 0 460.515 4.986 10 0 JJAERN COc1cc2c(cc1OC)[C@H](C(=O)N1CCC[C@@H](C)C1)[C@@H](c1ccc(SC)cc1)N(C)C2=O ZINC000009936488 195027997 /nfs/dbraw/zinc/02/79/97/195027997.db2.gz WORJUKRCACQPIZ-QQTNTEGQSA-N 0 0 468.619 4.595 10 0 JJAERN CCCOc1c(Br)cc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1OCC ZINC000020932550 195251811 /nfs/dbraw/zinc/25/18/11/195251811.db2.gz QNDGGIVXKDDWAC-FQEVSTJZSA-N 0 0 475.383 4.903 10 0 JJAERN Fc1ccc([C@@H](c2nnc(-c3ccccc3)o2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020988670 195261522 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COc1cc(/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)ccc1OCc1ccc(C)cc1 ZINC000048513399 569846055 /nfs/dbraw/zinc/84/60/55/569846055.db2.gz XABAOXIQAIREBZ-UCQKPKSFSA-N 0 0 489.984 4.915 10 0 JJAERN CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]5[C@@H](C[C@H]4[C@@H]3CC(=O)[C@@]2(O)C1)O[C@@]1(CC[C@@H](C)CO1)[C@H]5C ZINC000169682127 569871033 /nfs/dbraw/zinc/87/10/33/569871033.db2.gz QQQWWULPCZSUFF-UNXDJLRDSA-N 0 0 488.665 4.659 10 0 JJAERN CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]5[C@H](C)[C@]6(CC[C@@H](C)CO6)O[C@H]5C[C@H]4[C@@H]3CC(=O)[C@@]2(O)C1 ZINC000169682126 569871050 /nfs/dbraw/zinc/87/10/50/569871050.db2.gz QQQWWULPCZSUFF-NUCGKTMUSA-N 0 0 488.665 4.659 10 0 JJAERN CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1 ZINC000003290965 194267268 /nfs/dbraw/zinc/26/72/68/194267268.db2.gz NCVGHERJUUTVGG-UHFFFAOYSA-N 0 0 497.624 4.953 10 0 JJAERN CCN(CC)c1ccc(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3-c2ccccc2)cc1 ZINC000003292332 194268127 /nfs/dbraw/zinc/26/81/27/194268127.db2.gz 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Fc1ccc([C@H](c2nnc(-c3ccccc3)o2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020988666 195261552 /nfs/dbraw/zinc/26/15/52/195261552.db2.gz YKTLUABWXOUDFN-RUZDIDTESA-N 0 0 472.520 4.512 10 0 JJAERN [NH3+][C@@H](CC(=O)[O-])[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(C(F)(F)F)c1 ZINC000021302340 195293708 /nfs/dbraw/zinc/29/37/08/195293708.db2.gz LZWMBBNVNNEKMZ-UPVQGACJSA-N 0 0 469.459 4.947 10 0 JJAERN O=C(Cn1c2c(-c3ccccc3Cl)sc(=S)n2c2ccccc2c1=O)NC[C@@H]1CCCO1 ZINC000021353616 195297014 /nfs/dbraw/zinc/29/70/14/195297014.db2.gz MNJQZTCYEXYBQC-AWEZNQCLSA-N 0 0 486.018 4.661 10 0 JJAERN CC(C)(C)c1ccc(C[C@@H]([NH3+])[C@@H](C(=O)[O-])C(=O)OCC2c3ccccc3-c3ccccc32)cc1 ZINC000090677629 519032301 /nfs/dbraw/zinc/03/23/01/519032301.db2.gz YVMKUNOJJNRDQX-FTJBHMTQSA-N 0 0 457.570 4.910 10 0 JJAERN CCOCCn1c2ccccc2nc1C1CC[NH+](CCc2cccc(C(C)(C)C(=O)[O-])c2)CC1 ZINC000044699370 520072148 /nfs/dbraw/zinc/07/21/48/520072148.db2.gz YQBLDZMARIUXJI-UHFFFAOYSA-N 0 0 463.622 4.857 10 0 in-vitro JJAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000033516639 520482838 /nfs/dbraw/zinc/48/28/38/520482838.db2.gz VVUWUXCTEOSORN-YJADQXIJSA-N 0 0 481.017 4.575 10 0 JJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(N(CC)CC)cc3C)c21 ZINC000004732214 521155343 /nfs/dbraw/zinc/15/53/43/521155343.db2.gz MWVQINWCSQJPNS-UHFFFAOYSA-N 0 0 494.455 4.704 10 0 JJAERN COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3cccc(F)c3F)cnc2n1C ZINC000014531555 521769465 /nfs/dbraw/zinc/76/94/65/521769465.db2.gz BGNVIJNCMVJFLH-UHFFFAOYSA-N 0 0 480.471 4.511 10 0 JJAERN CC[C@@H](C(=O)Nc1ccc(CCc2nc3ccccc3n2CC)cc1)N1C(=O)COc2ccccc21 ZINC000045901796 521866973 /nfs/dbraw/zinc/86/69/73/521866973.db2.gz ZBSFUUOYHYEVIP-QHCPKHFHSA-N 0 0 482.584 4.984 10 0 JJAERN COc1cc(C(=O)N[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)C(C)C)cc(OC)c1OC ZINC000038806930 522129007 /nfs/dbraw/zinc/12/90/07/522129007.db2.gz UPNZIXFVLUFFLP-XMMPIXPASA-N 0 0 478.545 4.898 10 0 JJAERN COCC(=O)Nc1cccc(-c2nc(CNC(=O)c3cccc(-c4ccccc4F)c3)c(C)o2)c1 ZINC000012450129 522789308 /nfs/dbraw/zinc/78/93/08/522789308.db2.gz IAKKYOXXVFXTBN-UHFFFAOYSA-N 0 0 473.504 4.971 10 0 JJAERN CN(Cc1ccccc1)C(=O)[C@@H]1CCCN(c2nccn3nc(-c4cccc(Cl)c4)cc23)C1 ZINC000033266379 523337908 /nfs/dbraw/zinc/33/79/08/523337908.db2.gz UCMSYSUKXNNHMV-OAQYLSRUSA-N 0 0 459.981 4.925 10 0 JJAERN CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)COc2ccccc2)CC1 ZINC000012218169 523951870 /nfs/dbraw/zinc/95/18/70/523951870.db2.gz WGSWTDRJLWCWHN-XMMPIXPASA-N 0 0 462.615 4.749 10 0 JJAERN Cc1cccc(NC(=O)CSc2nnc3c4cc(Br)ccc4n(C)c3n2)c1C ZINC000020417827 524603998 /nfs/dbraw/zinc/60/39/98/524603998.db2.gz CENQLXUSVRCNGV-UHFFFAOYSA-N 0 0 456.369 4.627 10 0 JJAERN Cc1ccccc1CN1C(=O)c2cc3cc(Cl)ccc3n2C(=O)[C@]1(C)C(=O)NC1CCCC1 ZINC000033254485 525135306 /nfs/dbraw/zinc/13/53/06/525135306.db2.gz SOZDQOVXTOQTLG-SANMLTNESA-N 0 0 463.965 4.717 10 0 JJAERN Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)c(C)c1 ZINC000020416171 525200531 /nfs/dbraw/zinc/20/05/31/525200531.db2.gz GVIVSSVBRFQATP-JOCHJYFZSA-N 0 0 467.573 4.771 10 0 JJAERN Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1C ZINC000020416183 525220798 /nfs/dbraw/zinc/22/07/98/525220798.db2.gz ZQMGVUNQHNVICP-QFIPXVFZSA-N 0 0 467.573 4.771 10 0 JJAERN Cc1ccc(S(=O)(=O)N2CCOc3ccc(COCc4ccc(F)cc4)cc3C2)c(C)c1 ZINC000033297206 525547657 /nfs/dbraw/zinc/54/76/57/525547657.db2.gz BAESWAGJTJEFBV-UHFFFAOYSA-N 0 0 455.551 4.743 10 0 JJAERN COc1ccc2cc(CN(Cc3ccco3)C(=O)CCC(=O)N(C)C)c(N3CCCCCC3)nc2c1 ZINC000014993273 525629143 /nfs/dbraw/zinc/62/91/43/525629143.db2.gz SNHRGXNMFQEMKY-UHFFFAOYSA-N 0 0 492.620 4.614 10 0 JJAERN COc1cccc(CC(=O)N2CCC(c3nc(C)ccc3C(=O)NCCCc3ccccc3)CC2)c1 ZINC000034729100 525866252 /nfs/dbraw/zinc/86/62/52/525866252.db2.gz OAMYDIKZAQYFKA-UHFFFAOYSA-N 0 0 485.628 4.710 10 0 JJAERN COc1cccc(CN2c3ccc(C)cc3[C@]3(SCCN3C(=O)c3ccc(C)cc3)C2=O)c1 ZINC000036165116 525959198 /nfs/dbraw/zinc/95/91/98/525959198.db2.gz FCHOCTBJDPXELG-MHZLTWQESA-N 0 0 458.583 4.901 10 0 JJAERN O=C(OCc1ccccc1)N1CCN(C(=O)c2ccc(CSCc3ccco3)cc2)CC1 ZINC000020522777 526426529 /nfs/dbraw/zinc/42/65/29/526426529.db2.gz IXBNGSZIQLOUEG-UHFFFAOYSA-N 0 0 450.560 4.808 10 0 JJAERN Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)c3cnn(Cc4ccccc4)c3)c(C)o2)c1 ZINC000012244258 526814547 /nfs/dbraw/zinc/81/45/47/526814547.db2.gz SGVINUWWBHFHFY-UHFFFAOYSA-N 0 0 495.539 4.979 10 0 JJAERN Cc1nc(N2CCC(C(=O)N3CC[C@@H](c4ccccc4F)C3)CC2)nc2cc3c(cc12)CCC3 ZINC000012279876 526962558 /nfs/dbraw/zinc/96/25/58/526962558.db2.gz TVEQRBLPZUVKQN-JOCHJYFZSA-N 0 0 458.581 4.799 10 0 JJAERN O=C(CSc1cn(CCNC(=O)c2ccccc2F)c2ccccc12)N1CCc2ccccc21 ZINC000002493852 527047414 /nfs/dbraw/zinc/04/74/14/527047414.db2.gz UTRZPGSKDLIDHT-UHFFFAOYSA-N 0 0 473.573 4.892 10 0 JJAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)Nc1cccc(Cl)c1 ZINC000033255000 527090055 /nfs/dbraw/zinc/09/00/55/527090055.db2.gz MFVNROHGZCRZSS-UHFFFAOYSA-N 0 0 493.951 4.616 10 0 JJAERN Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCC[C@H](O)c3ccccc3)oc21 ZINC000034377138 527165295 /nfs/dbraw/zinc/16/52/95/527165295.db2.gz KZBFGRJVPVGCII-QHCPKHFHSA-N 0 0 464.949 4.771 10 0 JJAERN O=C(Nc1ccccc1C(F)(F)F)N1CCC(N2CCN(Cc3ccc(F)cc3)C2=O)CC1 ZINC000064988773 527411019 /nfs/dbraw/zinc/41/10/19/527411019.db2.gz WWHQTPMJTYVNDE-UHFFFAOYSA-N 0 0 464.463 4.779 10 0 JJAERN CCn1c(SCc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccco1 ZINC000095925454 535997717 /nfs/dbraw/zinc/99/77/17/535997717.db2.gz LJWKJLIXMDHAPM-UHFFFAOYSA-N 0 0 462.531 4.509 10 0 JJAERN O=C(c1ccc(Cl)cc1)N(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)c1cccc(C(F)(F)F)c1 ZINC000009500044 555284710 /nfs/dbraw/zinc/28/47/10/555284710.db2.gz DKTPCSBLGYCVHF-VZJWBNGJSA-N 0 0 474.866 4.770 10 0 JJAERN COc1ccc(CN(CCN2CCOCC2)C(=S)Nc2ccc(Cl)cc2Cl)cc1 ZINC000020248558 555742892 /nfs/dbraw/zinc/74/28/92/555742892.db2.gz JIFBLMGJLQCQFJ-UHFFFAOYSA-N 0 0 454.423 4.533 10 0 JJAERN Cc1oc(-c2ccccc2NC(=O)c2ccccc2)nc1CNC(=O)Cc1nnc(-c2ccccc2)[nH]1 ZINC000015000830 555845365 /nfs/dbraw/zinc/84/53/65/555845365.db2.gz WNHOYWLKQHVVKD-UHFFFAOYSA-N 0 0 492.539 4.546 10 0 JJAERN CSCC(=O)NCc1c(C)ncc2c1CCN(C(=O)c1cccc(-c3cccc(C)c3)c1)C2 ZINC000011912741 555861740 /nfs/dbraw/zinc/86/17/40/555861740.db2.gz GOGYHEDYNZCVOR-UHFFFAOYSA-N 0 0 459.615 4.543 10 0 JJAERN CC[N@@H+]1CC[C@H]2[C@H](c3ccc(C(=O)[O-])cc3)c3cc(C)c(I)cc3[C@H]2C1 ZINC000003952454 562930716 /nfs/dbraw/zinc/93/07/16/562930716.db2.gz BSSDFCDPPXIOTN-PBEJRMEISA-N 0 0 461.343 4.869 10 0 JJAERN C[C@H](NC(=O)OCc1ccccc1)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1 ZINC000013479059 562967393 /nfs/dbraw/zinc/96/73/93/562967393.db2.gz DYHSJOVIMCNRFN-PXNSSMCTSA-N 0 0 466.538 4.866 10 0 JJAERN Cc1ccccc1C(=O)N[C@@H](c1ccncc1)[C@@H](NC(=O)c1ccccc1C)c1ccncc1 ZINC000031297957 563107972 /nfs/dbraw/zinc/10/79/72/563107972.db2.gz XOCZGIFMFBFPGQ-UIOOFZCWSA-N 0 0 450.542 4.736 10 0 in-man JJAERN O=C(NCc1cn2ccccc2n1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc(F)c(F)c1 ZINC000064061459 569616208 /nfs/dbraw/zinc/61/62/08/569616208.db2.gz HWHHGXOTGQNSHU-QPPBQGQZSA-N 0 0 496.558 4.803 10 0 JJAERN COc1ccccc1CN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 ZINC000034681466 569643368 /nfs/dbraw/zinc/64/33/68/569643368.db2.gz LXAIHHSIDBRSCX-UHFFFAOYSA-N 0 0 470.495 4.684 10 0 JJAERN COc1cccc(N(C2CCN(Cc3cc(OC)ccc3OC)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000034683869 569644619 /nfs/dbraw/zinc/64/46/19/569644619.db2.gz LJDWCBXWYGDZLA-UHFFFAOYSA-N 0 0 496.629 4.572 10 0 JJAERN O=C(OCc1ccccc1)N1CCCN(c2nc3ccccc3c3nnc(Cc4ccccc4)n32)CC1 ZINC000034700533 569649030 /nfs/dbraw/zinc/64/90/30/569649030.db2.gz MTNBGOBWLHNAEC-UHFFFAOYSA-N 0 0 492.583 4.717 10 0 JJAERN C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CCN1Cc1cccc(F)c1F ZINC000034708004 569650182 /nfs/dbraw/zinc/65/01/82/569650182.db2.gz NVXDNPGLVICHLF-INIZCTEOSA-N 0 0 460.488 4.526 10 0 JJAERN COc1ccc(CN2CCCN(c3ccc(OC)cc3NC(=O)c3cccc(OC)c3)C2=O)cc1 ZINC000034739740 569654945 /nfs/dbraw/zinc/65/49/45/569654945.db2.gz GSWWRQCRANSNNG-UHFFFAOYSA-N 0 0 475.545 4.797 10 0 JJAERN COCCCN(CC(=O)N(Cc1sccc1C)Cc1ccccc1)C(=O)Cc1cccs1 ZINC000034745702 569655521 /nfs/dbraw/zinc/65/55/21/569655521.db2.gz UEILLQRKGGLHJI-UHFFFAOYSA-N 0 0 470.660 4.755 10 0 JJAERN COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1 ZINC000034927845 569673167 /nfs/dbraw/zinc/67/31/67/569673167.db2.gz YSAZWMVOPIAPOS-DNQXCXABSA-N 0 0 482.502 4.949 10 0 JJAERN COc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000035769046 569710282 /nfs/dbraw/zinc/71/02/82/569710282.db2.gz WCTKVAIEVIDIKO-UHFFFAOYSA-N 0 0 472.633 4.953 10 0 JJAERN COc1ccccc1C1=NO[C@H](CN(Cc2ccc(F)cc2F)C(=O)c2ccccc2F)C1 ZINC000035835578 569713335 /nfs/dbraw/zinc/71/33/35/569713335.db2.gz WPURBYRVANHOAX-SFHVURJKSA-N 0 0 454.448 4.948 10 0 JJAERN COc1ccc(C(=O)N(Cc2ccc(F)cc2F)C[C@@H]2CC(c3ccccc3F)=NO2)c(OC)c1 ZINC000035839598 569713610 /nfs/dbraw/zinc/71/36/10/569713610.db2.gz SCAOXEFWNCQAEP-IBGZPJMESA-N 0 0 484.474 4.957 10 0 JJAERN COc1ccccc1Cn1c(C(=O)N2CCN(C(=O)Cc3ccccc3)[C@H](C)C2)cc2ccsc21 ZINC000035844335 569715075 /nfs/dbraw/zinc/71/50/75/569715075.db2.gz NPQNZULIPZVCNK-HXUWFJFHSA-N 0 0 487.625 4.675 10 0 JJAERN Cc1ccc(CN(CCc2ccccc2)C(=O)CN(CC(=O)OCc2ccccc2)CC2CC2)o1 ZINC000035845017 569715829 /nfs/dbraw/zinc/71/58/29/569715829.db2.gz BOVQYDSBWCZYCC-UHFFFAOYSA-N 0 0 474.601 4.615 10 0 JJAERN C[C@@H](CCc1ccccc1)N1C(=O)[C@H](Cc2ccccc2)NC12CCN(C(=O)c1cccs1)CC2 ZINC000096210960 569738105 /nfs/dbraw/zinc/73/81/05/569738105.db2.gz JYBWTQWXKFNCEQ-DHLKQENFSA-N 0 0 487.669 4.745 10 0 JJAERN Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc43)CC2)nc2ccccc12 ZINC000100002036 569751145 /nfs/dbraw/zinc/75/11/45/569751145.db2.gz UULIGRNKXHCLQN-KDURUIRLSA-N 0 0 475.618 4.562 10 0 in-vitro JJAERN CC(C)CCN(Cc1c(-c2ccc(F)cc2)noc1N1CCN(C)CC1)C(=O)c1cccs1 ZINC000036312290 569760093 /nfs/dbraw/zinc/76/00/93/569760093.db2.gz TVNSDCHINJCGPP-UHFFFAOYSA-N 0 0 470.614 4.983 10 0 JJAERN Cc1ccc(COc2ccc(/C=c3\sc4nc(-c5ccc(Cl)cc5)nn4c3=O)cc2)cc1 ZINC000048513360 569846054 /nfs/dbraw/zinc/84/60/54/569846054.db2.gz JPRDQQPBMYLESH-HMAPJEAMSA-N 0 0 459.958 4.907 10 0 JJAERN CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1I ZINC000140568992 569867418 /nfs/dbraw/zinc/86/74/18/569867418.db2.gz UHRDEPYWFJTDPH-UHFFFAOYSA-N 0 0 464.256 4.876 10 0 JJAERN CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]5[C@@H](C[C@H]4[C@@H]3CC(=O)[C@@]2(O)C1)O[C@@]1(CC[C@@H](C)CO1)[C@H]5C ZINC000169682128 569871005 /nfs/dbraw/zinc/87/10/05/569871005.db2.gz QQQWWULPCZSUFF-IKLWTKQXSA-N 0 0 488.665 4.659 10 0 JJAERN C[C@@H]1CCC[C@@H](NC(=O)[C@@]2(O)c3cc(Br)ccc3NC(=O)N2c2ccccc2)[C@@H]1C ZINC000169691951 569871402 /nfs/dbraw/zinc/87/14/02/569871402.db2.gz QHGNGGQDXGNVDJ-SRFGJNCWSA-N 0 0 472.383 4.587 10 0 JJAERN COc1ccc(N2CC(=O)N(c3ccc(C)cc3)[C@H](/C(C)=C\c3ccccc3)C2=O)c(OC)c1 ZINC000208306618 569875262 /nfs/dbraw/zinc/87/52/62/569875262.db2.gz KYIYYUQRINMWQH-VNMNUEHBSA-N 0 0 456.542 4.864 10 0 JJAERN COc1c(Cl)cc(C(=O)NC(=S)Nc2cc(C)c(O)c(Br)c2)cc1Cl ZINC000226244019 570037386 /nfs/dbraw/zinc/03/73/86/570037386.db2.gz 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COc1ccc(CNC(=O)c2ccc(N3CCCC3)c(NC(=O)NCc3ccccc3)c2)cc1 ZINC000021050088 195272609 /nfs/dbraw/zinc/27/26/09/195272609.db2.gz HNQDSHJIANIUFY-UHFFFAOYSA-N 0 0 458.562 4.547 10 0 JJAERN [NH3+][C@@H](CC(=O)[O-])[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 ZINC000021302081 195293704 /nfs/dbraw/zinc/29/37/04/195293704.db2.gz BRAPVLAZKRUECP-UPVQGACJSA-N 0 0 480.358 4.690 10 0 JJAERN COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc1F ZINC000057473523 195343261 /nfs/dbraw/zinc/34/32/61/195343261.db2.gz XVMNPFLIDGQETK-UHFFFAOYSA-N 0 0 469.563 4.579 10 0 JJAERN COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H](NCC(F)(F)F)C[C@@H](c3ccccc3F)N21 ZINC000096416653 130079644 /nfs/dbraw/zinc/07/96/44/130079644.db2.gz DBRKEBWNZAKPKM-ZTVIYSTHSA-N 0 0 475.486 4.803 10 0 biogenic JJAERN CCNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N[C@@H](C)c2ccc3cc(OC)ccc3c2)c1=O ZINC000014975650 519901060 /nfs/dbraw/zinc/90/10/60/519901060.db2.gz SKQDIYMPAAIDGM-IBGZPJMESA-N 0 0 489.616 4.831 10 0 JJAERN CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC2CC2)n(C)n1 ZINC000013979479 521236554 /nfs/dbraw/zinc/23/65/54/521236554.db2.gz GKVXJRRPJPKFDQ-UHFFFAOYSA-N 0 0 488.975 4.589 10 0 JJAERN COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCC(C)(C)C)cnc2n1CCc1ccccc1 ZINC000014749815 521767297 /nfs/dbraw/zinc/76/72/97/521767297.db2.gz NWJLKDLXHPLKOX-OAQYLSRUSA-N 0 0 478.593 4.641 10 0 JJAERN CN(C)c1ccc(NC(=O)COc2ccccc2)cc1CN(C[C@H]1CCCO1)C(=O)CC(C)(C)C ZINC000034921698 522224285 /nfs/dbraw/zinc/22/42/85/522224285.db2.gz MBDOGFJSZGINJC-XMMPIXPASA-N 0 0 481.637 4.714 10 0 JJAERN COCC(=O)Nc1c2cc(NCc3cc(C)cc(C)c3)cnc2n(CCC(C)C)c1C(=O)OC ZINC000014536176 522780212 /nfs/dbraw/zinc/78/02/12/522780212.db2.gz DGZIASVHBRUOOU-UHFFFAOYSA-N 0 0 466.582 4.683 10 0 JJAERN CN(Cc1ccccc1C(F)(F)F)C(=O)c1ccc(-n2cc(NC(=O)c3cccnc3)cn2)cc1 ZINC000014880067 523360884 /nfs/dbraw/zinc/36/08/84/523360884.db2.gz RPOKBCXPADDFGW-UHFFFAOYSA-N 0 0 479.462 4.811 10 0 JJAERN COc1ccc(C(=O)NC[C@H]2Cc3cc(-c4ccc(SC)cc4)ccc3O2)c(OC)c1OC 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PLMBOWYQCHGXGA-UHFFFAOYSA-N 0 0 460.378 4.985 10 0 JJAERN COc1ccccc1OCC(=O)NCc1nc(-c2cccc(NC(=O)c3ccoc3C)c2)oc1C ZINC000014960070 524662249 /nfs/dbraw/zinc/66/22/49/524662249.db2.gz XCSFNIQKRMCUGH-UHFFFAOYSA-N 0 0 475.501 4.508 10 0 JJAERN COc1ccc(OC)c(C(=O)NC[C@@H]2Cc3cc(F)cc(-c4ccc(C(C)=O)s4)c3O2)c1 ZINC000012218890 524807328 /nfs/dbraw/zinc/80/73/28/524807328.db2.gz NKHRPAPECXAYSU-KRWDZBQOSA-N 0 0 455.507 4.508 10 0 JJAERN Cc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cccc(Br)c2)cc1Cl ZINC000020395330 525020214 /nfs/dbraw/zinc/02/02/14/525020214.db2.gz MZDAMCUWDGDVGS-QGZVFWFLSA-N 0 0 450.789 4.842 10 0 JJAERN COc1ccc(S(=O)(=O)Nc2cccc(-c3nc(CNC(=O)CC4=CCCCC4)c(C)o3)c2)cc1 ZINC000012246654 525085532 /nfs/dbraw/zinc/08/55/32/525085532.db2.gz BKWNLIBGLCJSTK-UHFFFAOYSA-N 0 0 495.601 4.966 10 0 JJAERN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)C1CCC1)C(=O)N2Cc1cccc(C(F)(F)F)c1 ZINC000036166476 525581104 /nfs/dbraw/zinc/58/11/04/525581104.db2.gz FUMVFLZRTMPHFC-HSZRJFAPSA-N 0 0 476.520 4.789 10 0 JJAERN C[C@@H](Oc1ccccc1Cl)C(=O)N1CCO[C@@H](COCc2c(Cl)cccc2Cl)C1 ZINC000022639647 525958098 /nfs/dbraw/zinc/95/80/98/525958098.db2.gz LBOPJIFDYHRWSP-HUUCEWRRSA-N 0 0 458.769 4.858 10 0 JJAERN Cc1noc(C)c1C(=O)NCc1nc(-c2cccc(NC(=O)COc3ccc(C)cc3)c2)oc1C ZINC000012456525 526472525 /nfs/dbraw/zinc/47/25/25/526472525.db2.gz IKTBMFXQFFPMDQ-UHFFFAOYSA-N 0 0 474.517 4.511 10 0 JJAERN O=C(CCN(Cc1ccco1)c1nc(-c2ccccc2Cl)nc2ccccc21)N1CCOCC1 ZINC000037384377 526475258 /nfs/dbraw/zinc/47/52/58/526475258.db2.gz DHNJBLAWULCKMH-UHFFFAOYSA-N 0 0 476.964 4.799 10 0 JJAERN O=C(CCOc1ccc(Cl)cc1)N1CCO[C@H](COCc2cccc(C(F)(F)F)c2)C1 ZINC000022629445 526528416 /nfs/dbraw/zinc/52/84/16/526528416.db2.gz UWHWKRRVMRVEEC-FQEVSTJZSA-N 0 0 457.876 4.572 10 0 JJAERN O=C(CC[C@]1(Cc2cccc3ccccc32)CCC(=O)N1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000014885085 526576489 /nfs/dbraw/zinc/57/64/89/526576489.db2.gz RNFHUSFNCFYKCU-NDEPHWFRSA-N 0 0 476.020 4.814 10 0 JJAERN O=C(CCc1ccc2c(c1)OCO2)N1CCC2(C[C@H]2C(=O)NCC2(c3ccccc3)CCCC2)CC1 ZINC000014888307 526598814 /nfs/dbraw/zinc/59/88/14/526598814.db2.gz OXERGODZLBQELI-DEOSSOPVSA-N 0 0 488.628 4.605 10 0 JJAERN Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000014951455 526802769 /nfs/dbraw/zinc/80/27/69/526802769.db2.gz FUHJYRHSKXNAHU-XMMPIXPASA-N 0 0 474.557 4.552 10 0 JJAERN O=C(NCc1nc2ccccc2c(NCCCc2ccccc2)n1)c1ccccc1-c1ncc[nH]1 ZINC000012217639 526823459 /nfs/dbraw/zinc/82/34/59/526823459.db2.gz WZYYPEWOQNEAOD-UHFFFAOYSA-N 0 0 462.557 4.995 10 0 JJAERN O=C(c1cccs1)N(Cc1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1)C1CC1 ZINC000014879210 526835463 /nfs/dbraw/zinc/83/54/63/526835463.db2.gz IOGBYRQYVVHDPK-UHFFFAOYSA-N 0 0 460.555 4.618 10 0 JJAERN Cc1nc(N2CCC(C(=O)N3CCC(Oc4ccc(F)cc4)CC3)CC2)nc2cc3c(cc12)CCC3 ZINC000012201884 526961308 /nfs/dbraw/zinc/96/13/08/526961308.db2.gz PQRBDRCZXVWWOF-UHFFFAOYSA-N 0 0 488.607 4.852 10 0 JJAERN O=C(COc1ccccc1)Nc1c2ccccc2oc1C(=O)N(Cc1ccco1)C[C@@H]1CCCO1 ZINC000021880741 526985731 /nfs/dbraw/zinc/98/57/31/526985731.db2.gz 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CC(C)NC(=O)c1ccc2c(c1)n1c(SCc3ccccc3)nnc1n(Cc1ccccc1)c2=O ZINC000033256725 519717576 /nfs/dbraw/zinc/71/75/76/519717576.db2.gz OLHBVLFZPBZZTI-UHFFFAOYSA-N 0 0 483.597 4.523 10 0 JJAERN CCCN1c2ccc(C)cc2/C(=C/c2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)C1=O ZINC000033371751 519864884 /nfs/dbraw/zinc/86/48/84/519864884.db2.gz CMLCFKXDXBJHQR-QJOMJCCJSA-N 0 0 451.526 5.000 10 0 JJAERN CCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@]2(O)C(C)=O)[C@@H]2CC[C@H]3C[C@@H](OC(=O)CC)CC[C@]3(C)[C@@H]12 ZINC000013467040 521232343 /nfs/dbraw/zinc/23/23/43/521232343.db2.gz YJYLQXDFTWLVQZ-VVLSXFEZSA-N 0 0 476.654 4.849 10 0 JJAERN COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCCC(C)C)cnc2n1CCc1ccccc1 ZINC000014749207 521767151 /nfs/dbraw/zinc/76/71/51/521767151.db2.gz BTAUACVSKATNRC-JOCHJYFZSA-N 0 0 478.593 4.641 10 0 JJAERN CC[C@@H](C)C(=O)Nc1c2cc(NCc3ccc(C)s3)cnc2n(C[C@@H]2CCCO2)c1C(=O)OC ZINC000014752292 521921166 /nfs/dbraw/zinc/92/11/66/521921166.db2.gz OAPQCDKAHHDXFU-QAPCUYQASA-N 0 0 484.622 4.969 10 0 JJAERN COc1cc(/C=c2/sc3nc(/C=C/c4ccc(C)cc4)nn3c2=O)ccc1OCc1ccccc1 ZINC000039835426 522010757 /nfs/dbraw/zinc/01/07/57/522010757.db2.gz INSXYBRMVDXLOT-NBKMAVCRSA-N 0 0 481.577 4.765 10 0 JJAERN COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(Br)cc1 ZINC000033424127 522011406 /nfs/dbraw/zinc/01/14/06/522011406.db2.gz KYLUULMZGJSQKL-LPYMAVHISA-N 0 0 493.382 4.807 10 0 JJAERN COCC(=O)Nc1cc2ncn(CCc3ccccc3)c2c(C(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)c1 ZINC000014806866 522782698 /nfs/dbraw/zinc/78/26/98/522782698.db2.gz ABBFMXQUNDHVBV-FPCVHMJOSA-N 0 0 486.616 4.515 10 0 JJAERN COc1ccc(-c2cnn3c2nc(C)cc3SCC(=O)Nc2cc(F)ccc2F)cc1OC ZINC000033268923 523154752 /nfs/dbraw/zinc/15/47/52/523154752.db2.gz GUNUSPXOWUZXPJ-UHFFFAOYSA-N 0 0 470.501 4.731 10 0 JJAERN Cc1ccc(C)c(NC(=O)[C@@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)c1 ZINC000020416167 524153649 /nfs/dbraw/zinc/15/36/49/524153649.db2.gz RCWSAYGYCKNBDO-JOCHJYFZSA-N 0 0 467.573 4.771 10 0 JJAERN COc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000033797279 524326089 /nfs/dbraw/zinc/32/60/89/524326089.db2.gz NUSBBQRAIWMONV-OCEWKHMESA-N 0 0 485.008 4.981 10 0 JJAERN Cc1ccc(CN(CCc2ccccc2)C(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccc(F)cc2)o1 ZINC000033744708 524415608 /nfs/dbraw/zinc/41/56/08/524415608.db2.gz PNLIUVZUVLZVJK-VWLOTQADSA-N 0 0 478.564 4.620 10 0 JJAERN COc1ccc([C@@H]2[C@H](C(=O)N[C@H]3CCC[C@H](C)[C@H]3C)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000036067106 525275494 /nfs/dbraw/zinc/27/54/94/525275494.db2.gz TZPGGWLJOLSQHO-KRWHKHMJSA-N 0 0 480.605 4.564 10 0 JJAERN COc1cccc(CN2c3ccc(C)cc3[C@@]3(SCCN3C(=O)c3ccc(C)cc3)C2=O)c1 ZINC000036165114 525959832 /nfs/dbraw/zinc/95/98/32/525959832.db2.gz FCHOCTBJDPXELG-HHHXNRCGSA-N 0 0 458.583 4.901 10 0 JJAERN COc1cccc(CNC(=O)c2ccc3c(=O)[nH]c4c(-c5cccc(C(F)(F)F)c5)nnn4c3c2)c1 ZINC000021867844 526006044 /nfs/dbraw/zinc/00/60/44/526006044.db2.gz SCKDURIVZYFXRT-UHFFFAOYSA-N 0 0 493.445 4.608 10 0 JJAERN Cc1cc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@H]2CCCO2)c(=O)[nH]c1C ZINC000012280547 526232527 /nfs/dbraw/zinc/23/25/27/526232527.db2.gz MBTCNIBSSWAVGH-XMMPIXPASA-N 0 0 478.564 4.574 10 0 JJAERN O=C(CC[C@@]1(Cc2cccc3ccccc32)CCC(=O)N1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000014885083 526563120 /nfs/dbraw/zinc/56/31/20/526563120.db2.gz RNFHUSFNCFYKCU-MUUNZHRXSA-N 0 0 476.020 4.814 10 0 JJAERN O=C(CN(C(=O)c1cccs1)C1CC1)N1CCc2sccc2[C@@H]1COc1ccccc1 ZINC000036119491 526693729 /nfs/dbraw/zinc/69/37/29/526693729.db2.gz DGWFDNSKCXSWMP-FQEVSTJZSA-N 0 0 452.601 4.619 10 0 JJAERN O=C(CN(C[C@@H]1CCCO1)C(=O)c1ccccc1)N1CCc2sccc2[C@H]1COc1ccccc1 ZINC000036119613 526697433 /nfs/dbraw/zinc/69/74/33/526697433.db2.gz GYYRFELROCHMEA-UKILVPOCSA-N 0 0 490.625 4.574 10 0 JJAERN O=C(CN(C[C@H]1CCCO1)C(=O)c1ccccc1)N1CCc2sccc2[C@H]1COc1ccccc1 ZINC000036119614 526697710 /nfs/dbraw/zinc/69/77/10/526697710.db2.gz GYYRFELROCHMEA-ILBGXUMGSA-N 0 0 490.625 4.574 10 0 JJAERN O=C(c1ccc2c(c1)OCO2)N1CCOc2ccc(COCc3ccc(Cl)cc3)cc2C1 ZINC000033297011 526729257 /nfs/dbraw/zinc/72/92/57/526729257.db2.gz XMMXZIIPWWHORW-UHFFFAOYSA-N 0 0 451.906 4.820 10 0 JJAERN Cc1oc(-c2ccccc2NC(=O)[C@@H]2CCCO2)nc1CNC(=O)c1ccc(CC(C)C)cc1 ZINC000014879825 526742297 /nfs/dbraw/zinc/74/22/97/526742297.db2.gz IWAKAQFLVFYKLE-DEOSSOPVSA-N 0 0 461.562 4.896 10 0 JJAERN O=C(NCc1ccccc1F)c1ccc2c(=O)[nH]c3c(-c4cccc(C(F)(F)F)c4)nnn3c2c1 ZINC000021867840 526752517 /nfs/dbraw/zinc/75/25/17/526752517.db2.gz PKKSDPBBXJBJFK-UHFFFAOYSA-N 0 0 481.409 4.738 10 0 JJAERN O=C(NCc1ccccn1)C1CCN(C(=O)c2cc3ccsc3n2Cc2ccc(Cl)cc2)CC1 ZINC000033280584 526761630 /nfs/dbraw/zinc/76/16/30/526761630.db2.gz RCGRYDODOZBEHH-UHFFFAOYSA-N 0 0 493.032 4.968 10 0 JJAERN O=C(c1cccs1)N1CCC(Oc2ccc(CN3CCN(c4ccccc4F)CC3)cc2)CC1 ZINC000014970633 526836051 /nfs/dbraw/zinc/83/60/51/526836051.db2.gz FIVNSWWTEAKFGH-UHFFFAOYSA-N 0 0 479.621 4.893 10 0 JJAERN O=C(N[C@H]1CCCc2ccccc21)c1ccc(CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)cc1 ZINC000035458231 527039805 /nfs/dbraw/zinc/03/98/05/527039805.db2.gz HOEOWLCDKFNANV-AHKZPQOWSA-N 0 0 479.580 4.645 10 0 JJAERN O=C1c2cccc(N3CCN(Cc4cccc(Cl)c4)CC3)c2C(=O)N1Cc1ccsc1 ZINC000014987101 527125662 /nfs/dbraw/zinc/12/56/62/527125662.db2.gz DHWOJNMCPCGNOX-UHFFFAOYSA-N 0 0 451.979 4.520 10 0 JJAERN O=C1c2cccc(N3CCN(Cc4ccc(F)cc4)CC3)c2C(=O)N1Cc1ccccc1Cl ZINC000014993945 527126477 /nfs/dbraw/zinc/12/64/77/527126477.db2.gz TVSWWARYYFLDQT-UHFFFAOYSA-N 0 0 463.940 4.598 10 0 JJAERN O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCC(c2ccccc2)CC1 ZINC000012205832 527188425 /nfs/dbraw/zinc/18/84/25/527188425.db2.gz SRVIIPFKUIYOCR-MUUNZHRXSA-N 0 0 462.565 4.561 10 0 JJAERN O=C(Cn1cc(C=C2NC(=S)N(c3ccccc3)C2=O)c2ccccc21)NCc1ccccc1 ZINC000020522651 527364760 /nfs/dbraw/zinc/36/47/60/527364760.db2.gz ARTDWOIPTJMDPJ-HZHRSRAPSA-N 0 0 466.566 4.631 10 0 JJAERN O=C(Nc1ccccc1Cl)[C@@H]1CCCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000020416118 527417801 /nfs/dbraw/zinc/41/78/01/527417801.db2.gz VTUMXXABHTXCJQ-LJQANCHMSA-N 0 0 473.964 4.807 10 0 JJAERN O=C(/C=C/c1ccc(Br)cc1)NCCCNC(=O)/C=C\c1ccc(Br)cc1 ZINC000033678558 527604669 /nfs/dbraw/zinc/60/46/69/527604669.db2.gz SMAFDIIMNALDIW-VOFKWTQNSA-N 0 0 492.211 4.561 10 0 JJAERN CCc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)Cc4ccc(OC)cc4)CC3)cc2)cc1 ZINC000000740761 553776608 /nfs/dbraw/zinc/77/66/08/553776608.db2.gz HLCMIFYQKQUXDP-UHFFFAOYSA-N 0 0 472.589 4.793 10 0 JJAERN COc1cccc(CNC(=O)[C@H]2CCCN(c3ncnc4c3sc3cccc(F)c34)C2)c1 ZINC000008912850 554803866 /nfs/dbraw/zinc/80/38/66/554803866.db2.gz FFOVXNSJYCLJLT-INIZCTEOSA-N 0 0 450.539 4.525 10 0 JJAERN CN1CCN(C(=O)Nc2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3)CC1 ZINC000009251546 555025441 /nfs/dbraw/zinc/02/54/41/555025441.db2.gz CBBPWBMAQQLPDN-UHFFFAOYSA-N 0 0 458.587 4.778 10 0 JJAERN O=c1c2ccccc2n2c(-c3cc(Br)cs3)nnc2n1Cc1ccc(F)cc1 ZINC000009252100 555027075 /nfs/dbraw/zinc/02/70/75/555027075.db2.gz ZDQMTSVEVOYQHO-UHFFFAOYSA-N 0 0 455.312 4.723 10 0 JJAERN COCCN1C(=O)c2ccccc2[C@@H](C(=O)N(C)Cc2ccccc2)[C@H]1c1cn(C)c2ccccc12 ZINC000009560912 555358211 /nfs/dbraw/zinc/35/82/11/555358211.db2.gz ISFFUOQFAABBHT-VSGBNLITSA-N 0 0 481.596 4.764 10 0 JJAERN COc1ccc(C(=O)NCc2nc(-c3ccc(NC(=O)CCc4ccc(OC)cc4)cc3)oc2C)o1 ZINC000011838605 555831867 /nfs/dbraw/zinc/83/18/67/555831867.db2.gz WHMVQEIYMWAJNB-UHFFFAOYSA-N 0 0 489.528 4.762 10 0 JJAERN CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2ccccc2C12CCN(C(=O)c1cccc(C)c1)CC2 ZINC000011881956 555850271 /nfs/dbraw/zinc/85/02/71/555850271.db2.gz WOBRDJCXUMHCBT-IZLXSDGUSA-N 0 0 468.597 4.598 10 0 JJAERN Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)COc1ccccc1 ZINC000011969546 555873263 /nfs/dbraw/zinc/87/32/63/555873263.db2.gz OELJVFUYTMTSBU-UHFFFAOYSA-N 0 0 455.514 4.526 10 0 JJAERN Cc1cc(-c2ccnc(-n3ncc(C(=O)N[C@@H](c4cccnc4)C(F)(F)F)c3C)n2)c(C)s1 ZINC000011970513 555873507 /nfs/dbraw/zinc/87/35/07/555873507.db2.gz CORUFFZSKJREDV-IBGZPJMESA-N 0 0 472.496 4.744 10 0 JJAERN Cc1nn(-c2ccc(F)cc2)c(C)c1CNC(=O)c1ccc(-n2cc(NC(=O)c3ccoc3)cn2)cc1 ZINC000012025906 555885949 /nfs/dbraw/zinc/88/59/49/555885949.db2.gz OAYRYDSJQSLLQU-UHFFFAOYSA-N 0 0 498.518 4.589 10 0 JJAERN Cn1c(-c2ccncc2)nc2cc(C(=O)NCc3c(F)cccc3F)cc(NC(=O)C3CCC3)c21 ZINC000012166549 555933190 /nfs/dbraw/zinc/93/31/90/555933190.db2.gz BEVCWKWGTQIQDZ-UHFFFAOYSA-N 0 0 475.499 4.582 10 0 JJAERN CCOC(=O)C1CCN([C@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000025338026 556209541 /nfs/dbraw/zinc/20/95/41/556209541.db2.gz LGIBFFPVWIJAFO-DQEYMECFSA-N 0 0 499.032 4.843 10 0 JJAERN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1 ZINC000032105071 556417932 /nfs/dbraw/zinc/41/79/32/556417932.db2.gz SEGOZGAEAXLCOI-FQEVSTJZSA-N 0 0 495.416 4.920 10 0 JJAERN COc1ccc2c(nc3c(c2OC)[C@H]2[C@@H](O3)[C@@H]3[C@H]2c2c(=O)[nH]c4ccccc4c2OC3(C)C)c1OC ZINC000001531928 560181513 /nfs/dbraw/zinc/18/15/13/560181513.db2.gz ZTSCGHFGGQONGE-XHFAZCCNSA-N 0 0 486.524 4.531 10 0 in-vitro JJAERN COc1cc2c(cc1OCCCN1CCOCC1)ncnc2Nc1c2occc2ccc1Cl ZINC000027990255 563053904 /nfs/dbraw/zinc/05/39/04/563053904.db2.gz RKYPKTQFNMWIJF-UHFFFAOYSA-N 0 0 468.941 4.883 10 0 JJAERN CC[C@H](c1cc(F)c(OC(C)=O)c(OC(C)=O)c1)[C@@H](C)c1cc(F)c(OC(C)=O)c(OC(C)=O)c1 ZINC000031490233 563108145 /nfs/dbraw/zinc/10/81/45/563108145.db2.gz WSTGQGOLZDAWND-BUXKBTBVSA-N 0 0 492.471 4.963 10 0 in-man JJAERN Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3cccc3)[nH]c3ccc(Cl)c(F)c32)c1 ZINC000034357719 563113329 /nfs/dbraw/zinc/11/33/29/563113329.db2.gz DZAUZGQGZFBFOY-UHFFFAOYSA-N 0 0 473.957 4.642 10 0 JJAERN C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CCN1Cc1cccc(F)c1F ZINC000034708003 569650056 /nfs/dbraw/zinc/65/00/56/569650056.db2.gz NVXDNPGLVICHLF-MRXNPFEDSA-N 0 0 460.488 4.526 10 0 JJAERN COc1ccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)NC(C)C)CCN(C)C4)cc1 ZINC000035426998 569694058 /nfs/dbraw/zinc/69/40/58/569694058.db2.gz JHYIDPPYJUOXRH-HSZRJFAPSA-N 0 0 450.608 4.558 10 0 JJAERN COc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(c4ccccc4C)[C@]2(C)Oc2ccccc23)cc1 ZINC000071326297 569696349 /nfs/dbraw/zinc/69/63/49/569696349.db2.gz SBMREAPMPMOAOC-JCYRPKCISA-N 0 0 459.571 4.803 10 0 JJAERN Cc1cccc(Cn2c(C(=O)N3CCN(C(=O)CCc4ccccc4)[C@@H](C)C3)cc3ccoc32)c1 ZINC000035843982 569714725 /nfs/dbraw/zinc/71/47/25/569714725.db2.gz FWXSOVFREMCHQQ-QFIPXVFZSA-N 0 0 469.585 4.897 10 0 JJAERN CCN(CC)C(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCN(C(=O)C2CCCC2)CC1 ZINC000036005857 569747351 /nfs/dbraw/zinc/74/73/51/569747351.db2.gz WICKGPDVUVFZLX-UHFFFAOYSA-N 0 0 496.677 4.711 10 0 JJAERN Cc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)C(C)C)cc3C(=O)N3CCCCC3)CC2)cc1 ZINC000036019440 569749887 /nfs/dbraw/zinc/74/98/87/569749887.db2.gz VQIHBWJYSPPWOF-UHFFFAOYSA-N 0 0 490.648 4.568 10 0 JJAERN C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000100073960 569752401 /nfs/dbraw/zinc/75/24/01/569752401.db2.gz BEFZAMRWPCMWFJ-QJKGZULSSA-N 0 0 477.667 4.876 10 0 in-vitro JJAERN Nc1c2c(nn1Cc1ccccc1)nc(NCc1cccnc1)nc2-c1ccc(F)c(Cl)c1 ZINC000037375628 569784290 /nfs/dbraw/zinc/78/42/90/569784290.db2.gz XSACAJYVQBTZHD-UHFFFAOYSA-N 0 0 459.916 4.923 10 0 JJAERN CCNC(=O)[C@]1(OCc2cccc(C)c2)C[C@H]2OC(C)(C)O[C@H]2[C@@H](OCc2ccc(C)cc2)C1 ZINC000037420616 569788679 /nfs/dbraw/zinc/78/86/79/569788679.db2.gz DMYLGNFGFMCNSU-HLPJKERBSA-N 0 0 467.606 4.594 10 0 JJAERN O=C(NC1CCN(c2ccccc2C(=O)NCC2CCCCC2)CC1)c1cc(F)cc(F)c1 ZINC000037525155 569793455 /nfs/dbraw/zinc/79/34/55/569793455.db2.gz RBXGGLQCBJIAPI-UHFFFAOYSA-N 0 0 455.549 4.674 10 0 JJAERN CCOC(=O)[C@@H]1CCCN(C(=O)c2cc3sccc3n2Cc2ccc(Br)cc2)C1 ZINC000037526150 569793704 /nfs/dbraw/zinc/79/37/04/569793704.db2.gz QMXDMRQOFAUFGM-MRXNPFEDSA-N 0 0 475.408 4.929 10 0 JJAERN Cc1ccc([C@@H]2c3cc(OCC(=O)N(C)Cc4ccco4)ccc3CCN2C(=O)C2CC2)cc1 ZINC000037603609 569798053 /nfs/dbraw/zinc/79/80/53/569798053.db2.gz GEAIYKLTVSNTFE-HHHXNRCGSA-N 0 0 458.558 4.510 10 0 JJAERN O=C(NCc1ccco1)c1coc(COc2ccc3c(c2)[C@@H](c2ccccc2)N(C(=O)C2CC2)CC3)n1 ZINC000037606459 569798993 /nfs/dbraw/zinc/79/89/93/569798993.db2.gz ZATDAAMKQBLLKU-HHHXNRCGSA-N 0 0 497.551 4.661 10 0 JJAERN CCNC(=O)[C@H]1[C@H](c2ccc(NC(=O)c3ccc(C)cc3)cc2)OC(=O)N1Cc1ccc(F)cc1 ZINC000040405691 569827761 /nfs/dbraw/zinc/82/77/61/569827761.db2.gz MTRVMGKPCGBLQH-RPWUZVMVSA-N 0 0 475.520 4.585 10 0 JJAERN CCNC(=O)[C@H]1[C@@H](c2ccc(NC(=O)c3ccc(C)cc3)cc2)OC(=O)N1Cc1ccc(F)cc1 ZINC000040405697 569827815 /nfs/dbraw/zinc/82/78/15/569827815.db2.gz MTRVMGKPCGBLQH-DNQXCXABSA-N 0 0 475.520 4.585 10 0 JJAERN COc1cccc(/C=C/C(=O)NCCc2ccncc2)c1OCc1ccc(Br)cc1 ZINC000048545357 569846363 /nfs/dbraw/zinc/84/63/63/569846363.db2.gz PATJJHUBBQMXAD-JXMROGBWSA-N 0 0 467.363 4.804 10 0 JJAERN C[C@@H](NC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C(=O)c3ccco3)C[C@@H]12)c1ccccc1 ZINC000169678961 569869404 /nfs/dbraw/zinc/86/94/04/569869404.db2.gz SZSBCCDMVCMFNE-OAOOKAIFSA-N 0 0 497.517 4.679 10 0 JJAERN COc1ccc(N2C(=O)CN(c3ccc(OC)cc3OC)C(=O)[C@@H]2/C(C)=C\c2ccccc2)cc1 ZINC000208306820 569875253 /nfs/dbraw/zinc/87/52/53/569875253.db2.gz VADNDVDPDHFQPE-REKVYMBHSA-N 0 0 472.541 4.564 10 0 JJAERN O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)c1cc2ccccc2oc1=O ZINC000002970153 194187960 /nfs/dbraw/zinc/18/79/60/194187960.db2.gz ZQTJLILQUJBMKV-UHFFFAOYSA-N 0 0 454.507 4.526 10 0 JJAERN Cc1ccc(Cn2c3nnc(SCC(=O)Nc4ccc5c(c4)CCC5)n3c3ccccc3c2=O)cc1 ZINC000003393823 194311770 /nfs/dbraw/zinc/31/17/70/194311770.db2.gz ZYHYUAHKMQZOGT-UHFFFAOYSA-N 0 0 495.608 4.620 10 0 JJAERN CCN(C(=O)[C@H](C)Sc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(C)cc1)c1ccccc1 ZINC000003556951 194337531 /nfs/dbraw/zinc/33/75/31/194337531.db2.gz VAENNINUMVVMMT-FQEVSTJZSA-N 0 0 497.624 4.935 10 0 JJAERN CCOC(=O)c1c(CN2CCCC2)oc2cc(Br)c(OC)c(Br)c21 ZINC000003627560 194343263 /nfs/dbraw/zinc/34/32/63/194343263.db2.gz HOKQKSXFMAEMCG-UHFFFAOYSA-N 0 0 461.150 4.739 10 0 JJAERN C[C@@H](NC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)c1ccccc1 ZINC000009831494 194981805 /nfs/dbraw/zinc/98/18/05/194981805.db2.gz QRJVSPRKLAMBOI-GOSISDBHSA-N 0 0 485.975 4.556 10 0 JJAERN CC[C@H](C)N(C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1cccc(OC)c1)[C@@H](C)CC ZINC000012631935 195064050 /nfs/dbraw/zinc/06/40/50/195064050.db2.gz SNCGIFVCJPFNQQ-ROUUACIJSA-N 0 0 493.633 4.560 10 0 JJAERN CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(Cc1cccn1-c1nccs1)C2 ZINC000020820878 195229362 /nfs/dbraw/zinc/22/93/62/195229362.db2.gz QWONCWLWRZNZBW-UHFFFAOYSA-N 0 0 489.670 4.847 10 0 JJAERN CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC3CCCCC3)C2=O)cc1OC ZINC000059238513 195395646 /nfs/dbraw/zinc/39/56/46/195395646.db2.gz XICRZOSERNSXER-WQRHYEAKSA-N 0 0 467.971 4.907 10 0 JJAERN CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)O[C@@H](CNC(=O)CCn2ccc(C)n2)C4)s1 ZINC000014994028 518296309 /nfs/dbraw/zinc/29/63/09/518296309.db2.gz XJRHUWCPFPWSHB-HXUWFJFHSA-N 0 0 459.571 4.786 10 0 JJAERN CC(=O)N(Cc1nn(C)c2c1CN(C(=O)Nc1cc(Cl)ccc1C)CC2)c1ccccc1 ZINC000033287108 519472466 /nfs/dbraw/zinc/47/24/66/519472466.db2.gz YDYZYNYNWILYDJ-UHFFFAOYSA-N 0 0 451.958 4.525 10 0 JJAERN CC(C)CN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3nc4ccccc4s3)CC2)C1=O ZINC000014741434 519719490 /nfs/dbraw/zinc/71/94/90/519719490.db2.gz LRDJCDUZICUKNY-UHFFFAOYSA-N 0 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ZINC000036119561 521537330 /nfs/dbraw/zinc/53/73/30/521537330.db2.gz QCEOQIAODTXEOD-FQEVSTJZSA-N 0 0 454.617 4.867 10 0 JJAERN CCNC(=O)[C@@H]1[C@@H](c2ccc(NC(=O)c3cccc(C)c3)cc2)OC(=O)N1Cc1ccc(F)cc1 ZINC000036215709 521744945 /nfs/dbraw/zinc/74/49/45/521744945.db2.gz RIZZRCKJFFYIRD-BJKOFHAPSA-N 0 0 475.520 4.585 10 0 JJAERN CCNC(=O)[C@H]1[C@@H](c2ccc(NC(=O)c3cccc(C)c3)cc2)OC(=O)N1Cc1ccc(F)cc1 ZINC000036215712 521747138 /nfs/dbraw/zinc/74/71/38/521747138.db2.gz RIZZRCKJFFYIRD-DNQXCXABSA-N 0 0 475.520 4.585 10 0 JJAERN COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CC(C)C)cnc2n1CCc1ccc(OC)cc1 ZINC000014534643 521771221 /nfs/dbraw/zinc/77/12/21/521771221.db2.gz LNDJDCXZWWMDCE-KRWDZBQOSA-N 0 0 466.582 4.879 10 0 JJAERN COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccccc3OC)cnc2n1CC(C)C ZINC000014533906 521772429 /nfs/dbraw/zinc/77/24/29/521772429.db2.gz IKICABRMHJLGFZ-UHFFFAOYSA-N 0 0 476.533 4.945 10 0 JJAERN CC[C@@H](C)C(=O)Nc1c2cc(NCc3ccc(C)o3)cnc2n(C[C@H]2CCCO2)c1C(=O)OC ZINC000014743186 521921807 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4.984 10 0 JJAERN COCCN1C(=O)S/C(=C\c2ccccc2OCc2ccc(I)cc2)C1=O ZINC000034107257 523805694 /nfs/dbraw/zinc/80/56/94/523805694.db2.gz HMELZTFVQNITGW-PDGQHHTCSA-N 0 0 495.338 4.553 10 0 JJAERN CC[C@H](C)C(=O)Nc1c2cc(NCc3ccc(C)o3)cnc2n(C[C@H]2CCCO2)c1C(=O)OC ZINC000014743187 523837241 /nfs/dbraw/zinc/83/72/41/523837241.db2.gz OVZBYSZRLIADRQ-HNAYVOBHSA-N 0 0 468.554 4.500 10 0 JJAERN CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000014882583 523951965 /nfs/dbraw/zinc/95/19/65/523951965.db2.gz VVVHDRXMJAWOHR-JOCHJYFZSA-N 0 0 476.598 4.713 10 0 JJAERN COc1ccc(CN(C(=O)c2cccc(F)c2)c2ccc(CC(=O)NCCc3ccccn3)cc2)cc1 ZINC000034675891 523990609 /nfs/dbraw/zinc/99/06/09/523990609.db2.gz LPOMQAQMBHWFGQ-UHFFFAOYSA-N 0 0 497.570 4.978 10 0 JJAERN COc1ccccc1CNC(=O)c1ccc2c(=O)[nH]c3c(-c4cccc(C(F)(F)F)c4)nnn3c2c1 ZINC000021867829 524484277 /nfs/dbraw/zinc/48/42/77/524484277.db2.gz UEBCCGMTZMVTQL-UHFFFAOYSA-N 0 0 493.445 4.608 10 0 JJAERN Cc1ccc(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)cc1C ZINC000033254994 525086246 /nfs/dbraw/zinc/08/62/46/525086246.db2.gz TYWRTDFWFILKKK-UHFFFAOYSA-N 0 0 487.560 4.579 10 0 JJAERN Cc1ccc(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)c(C)c1 ZINC000033255001 525086340 /nfs/dbraw/zinc/08/63/40/525086340.db2.gz JQOGWNWEDQAAOP-UHFFFAOYSA-N 0 0 487.560 4.579 10 0 JJAERN Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)c(C)c1 ZINC000020416173 525220723 /nfs/dbraw/zinc/22/07/23/525220723.db2.gz GVIVSSVBRFQATP-QFIPXVFZSA-N 0 0 467.573 4.771 10 0 JJAERN COc1ccc([C@H]2OC[C@H]3C[C@H](n4ccc5c4ncnc5N[C@H]4CCc5ccccc54)[C@@H](O)[C@H]3O2)cc1 ZINC000077291850 525432268 /nfs/dbraw/zinc/43/22/68/525432268.db2.gz MPHAQTOCAUGHAB-JEPPDLIRSA-N 0 0 498.583 4.575 10 0 in-vitro JJAERN Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccco1 ZINC000033476180 525444416 /nfs/dbraw/zinc/44/44/16/525444416.db2.gz GIDPZTMRNPJBNQ-PXLXIMEGSA-N 0 0 492.373 4.962 10 0 JJAERN C[C@@]12CO[C@@H](COc3ccccc3)O[C@@H]1CC[C@@]1(C)[C@H](CC(=O)NCc3cccs3)[C@H](O)CC[C@H]21 ZINC000004236894 525916027 /nfs/dbraw/zinc/91/60/27/525916027.db2.gz LTIUUVXVMRZWHZ-CQQYJGINSA-N 0 0 499.673 4.768 10 0 JJAERN Cc1c2c(nn1-c1ccc(C)cc1)c(N1CCC(C(=O)NC3CCC(C)CC3)CC1)nnc2C ZINC000008594111 525935581 /nfs/dbraw/zinc/93/55/81/525935581.db2.gz QPXYWERLVZMONZ-UHFFFAOYSA-N 0 0 460.626 4.652 10 0 JJAERN C[C@@H](Oc1ccccc1Cl)C(=O)N1CCO[C@H](COCc2c(Cl)cccc2Cl)C1 ZINC000022639656 525957174 /nfs/dbraw/zinc/95/71/74/525957174.db2.gz LBOPJIFDYHRWSP-CABCVRRESA-N 0 0 458.769 4.858 10 0 JJAERN Cc1ccc([C@H](NC(=O)c2cn(C3CCCC3)cc(C(=O)N3CCCCC3)c2=O)c2ccncc2)cc1 ZINC000012218231 525968324 /nfs/dbraw/zinc/96/83/24/525968324.db2.gz AWUCYPVIJMWZKH-MHZLTWQESA-N 0 0 498.627 4.812 10 0 JJAERN O=C(NCCc1ccccn1)c1coc(CN(Cc2ccccc2)Cc2ccc(Cl)cc2)n1 ZINC000036053765 526434586 /nfs/dbraw/zinc/43/45/86/526434586.db2.gz SKAONJDJWFYRPY-UHFFFAOYSA-N 0 0 460.965 4.898 10 0 JJAERN O=C(NCc1ccc(C(F)(F)F)cc1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O ZINC000012457284 526654253 /nfs/dbraw/zinc/65/42/53/526654253.db2.gz JBDFEPBSLGLEBF-UHFFFAOYSA-N 0 0 475.511 4.538 10 0 JJAERN Cc1oc(-c2ccccc2NC(=O)C2CCC2)nc1CNC(=O)CCc1nc2ccccc2o1 ZINC000014991909 526742670 /nfs/dbraw/zinc/74/26/70/526742670.db2.gz CGVMUGIMCAXUQG-UHFFFAOYSA-N 0 0 458.518 4.779 10 0 JJAERN O=C(c1cccc(-c2ccccc2F)c1)N1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 ZINC000014883105 526744864 /nfs/dbraw/zinc/74/48/64/526744864.db2.gz OMJYVBMYJPOGDE-UHFFFAOYSA-N 0 0 480.923 4.750 10 0 JJAERN O=C(c1ccccc1C(F)(F)F)N1CCN(c2ccc(-c3nc4ccccc4[nH]3)cn2)CC1 ZINC000034637036 526801657 /nfs/dbraw/zinc/80/16/57/526801657.db2.gz QMMAUDKVUYBJLM-UHFFFAOYSA-N 0 0 451.452 4.606 10 0 JJAERN Cc1nc(N2CCC(C(=O)N3CCCC[C@@H]3c3nccn3C)CC2)nc2ccc(C(C)C)cc12 ZINC000012217516 526963541 /nfs/dbraw/zinc/96/35/41/526963541.db2.gz HMGISKUJLSONPA-XMMPIXPASA-N 0 0 460.626 4.765 10 0 JJAERN Cc1nc(N2CCC[C@@H]2C(=O)N2CCC(Oc3cccc(Cl)c3)CC2)nc2ccccc12 ZINC000014879786 526966364 /nfs/dbraw/zinc/96/63/64/526966364.db2.gz XVRGDVPXKIHHKO-HSZRJFAPSA-N 0 0 450.970 4.630 10 0 JJAERN Cc1nc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)sc1Cc1ccc(Br)cc1 ZINC000036639608 526989425 /nfs/dbraw/zinc/98/94/25/526989425.db2.gz OPUZEMDWJCDBSI-KRWDZBQOSA-N 0 0 457.349 4.525 10 0 JJAERN O=C1c2cccc(N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c2C(=O)N1Cc1ccccc1F ZINC000014993298 527125383 /nfs/dbraw/zinc/12/53/83/527125383.db2.gz ZKLUYPBPAMXPEX-UHFFFAOYSA-N 0 0 497.492 4.963 10 0 JJAERN O=C(Nc1ccc(F)cc1F)N1CCc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc21 ZINC000033128503 527210218 /nfs/dbraw/zinc/21/02/18/527210218.db2.gz BPDKUKAYRHIVKE-UHFFFAOYSA-N 0 0 463.484 4.699 10 0 JJAERN COc1ccc(N2N[C@@H](c3ccccc3)[C@@H](Sc3n[nH]c(-c4ccc(C)cc4)n3)C2=O)cc1 ZINC000096336862 536713707 /nfs/dbraw/zinc/71/37/07/536713707.db2.gz CRNFCCYDJVZOGC-FCHUYYIVSA-N 0 0 457.559 4.542 10 0 JJAERN COc1cccc(C(=O)Nc2ccc(Oc3ccc4c(c3)C(=O)N(C[C@@H]3CCCO3)C4=O)cc2)c1 ZINC000008911091 554800350 /nfs/dbraw/zinc/80/03/50/554800350.db2.gz TZXCJQDHMHJTER-QFIPXVFZSA-N 0 0 472.497 4.515 10 0 JJAERN COc1cccc(CNC(=O)[C@H]2CS[C@H](c3ccccc3)N2C(=O)Nc2ccccc2OC)c1 ZINC000009251709 555026283 /nfs/dbraw/zinc/02/62/83/555026283.db2.gz PAXXKOLZTZKJEI-RCZVLFRGSA-N 0 0 477.586 4.668 10 0 JJAERN COCCN1C(=O)c2ccccc2[C@H](C(=O)N(C)Cc2ccccc2)[C@H]1c1cn(C)c2ccccc12 ZINC000009560914 555358249 /nfs/dbraw/zinc/35/82/49/555358249.db2.gz ISFFUOQFAABBHT-WUFINQPMSA-N 0 0 481.596 4.764 10 0 JJAERN CCOc1ccc(C(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ccc(Cl)cc32)cc1Cl ZINC000009616178 555453281 /nfs/dbraw/zinc/45/32/81/555453281.db2.gz DFWJOAYREGNRMB-UHFFFAOYSA-N 0 0 489.380 4.861 10 0 JJAERN COC(=O)c1ccccc1NC(=S)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1 ZINC000020248578 555742801 /nfs/dbraw/zinc/74/28/01/555742801.db2.gz AILGBTNUEVOCPR-UHFFFAOYSA-N 0 0 450.560 4.890 10 0 JJAERN CCCc1cc(=O)[nH]c(SCc2ccc(-c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)cc2)n1 ZINC000020595828 555839073 /nfs/dbraw/zinc/83/90/73/555839073.db2.gz UZWUAQGJXYDKOG-UHFFFAOYSA-N 0 0 494.573 4.758 10 0 JJAERN C[C@H](c1nccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCSCC1 ZINC000015007052 555851489 /nfs/dbraw/zinc/85/14/89/555851489.db2.gz LVACEHNXUGVADC-LJQANCHMSA-N 0 0 467.660 4.957 10 0 JJAERN COc1ccc(C(=O)N[C@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)cc1 ZINC000011911233 555858952 /nfs/dbraw/zinc/85/89/52/555858952.db2.gz LILVLSMDZRVLCS-HSZRJFAPSA-N 0 0 476.577 4.969 10 0 JJAERN COc1cccc(CCC(=O)NCc2nc(NCc3ccccc3F)c3cccc(C)c3n2)c1 ZINC000012004106 555883128 /nfs/dbraw/zinc/88/31/28/555883128.db2.gz OTNCAHDUKMTDTC-UHFFFAOYSA-N 0 0 458.537 4.947 10 0 JJAERN Cc1ccccc1[C@@]1(CC(=O)N(C)[C@@H](C)c2cccs2)CC(=O)N(Cc2ccccc2)C1=O ZINC000012038075 555891363 /nfs/dbraw/zinc/89/13/63/555891363.db2.gz DZAWKYDBYIOAIA-CCLHPLFOSA-N 0 0 460.599 4.863 10 0 JJAERN COc1ccccc1-n1cc(C(=O)N2CCOc3ccc([C@@H](O)C4CCCCC4)cc3C2)cn1 ZINC000012128547 555911105 /nfs/dbraw/zinc/91/11/05/555911105.db2.gz VHBQTKYUSIADPG-SANMLTNESA-N 0 0 461.562 4.529 10 0 JJAERN COc1cccc([C@H](CN2CCN(C(=O)c3ccco3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023323667 556041169 /nfs/dbraw/zinc/04/11/69/556041169.db2.gz XEDLOSBAOILGFP-DEOSSOPVSA-N 0 0 454.954 4.658 10 0 JJAERN CCOC(=O)C1CCN([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000025338029 556209742 /nfs/dbraw/zinc/20/97/42/556209742.db2.gz LGIBFFPVWIJAFO-LOSJGSFVSA-N 0 0 499.032 4.843 10 0 JJAERN CCOC(=O)C1CCN([C@@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000025338036 556209770 /nfs/dbraw/zinc/20/97/70/556209770.db2.gz LGIBFFPVWIJAFO-JWQCQUIFSA-N 0 0 499.032 4.843 10 0 JJAERN Cc1noc2nc(-c3ccccc3F)cc(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)c12 ZINC000032870553 556517815 /nfs/dbraw/zinc/51/78/15/556517815.db2.gz PLYKBBDIWYGLOL-UHFFFAOYSA-N 0 0 455.493 4.854 10 0 JJAERN CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c([C@H](O)c3ccc(F)cc3)c2)c(C)c1 ZINC000001538134 562920698 /nfs/dbraw/zinc/92/06/98/562920698.db2.gz FUBBWDWIGBTUPQ-JOCHJYFZSA-N 0 0 453.466 4.524 10 0 investigational JJAERN COC(=O)c1ccccc1[C@H]1c2ccc(N)cc2Oc2cc(N)c(I)cc21 ZINC000029474303 563104839 /nfs/dbraw/zinc/10/48/39/563104839.db2.gz WDKYUDRXMNTUKD-FQEVSTJZSA-N 0 0 472.282 4.528 10 0 JJAERN Cc1nc(N2C(=O)CS[C@H]2c2c(Br)cccc2Br)nc(C)c1C ZINC000040406651 563140195 /nfs/dbraw/zinc/14/01/95/563140195.db2.gz ATTPTERJORBYCK-HNNXBMFYSA-N 0 0 457.191 4.705 10 0 JJAERN Cc1ccc(CN(CCc2ccccc2)C(=O)CN(C[C@H]2CCCO2)C(=O)c2ccc(F)cc2)o1 ZINC000033744711 569633354 /nfs/dbraw/zinc/63/33/54/569633354.db2.gz PNLIUVZUVLZVJK-RUZDIDTESA-N 0 0 478.564 4.620 10 0 JJAERN CCOc1ccc(C(=O)N2CCN(c3nc4cc(C)c(C)cc4nc3C(F)(F)F)CC2)cc1 ZINC000064819131 569635458 /nfs/dbraw/zinc/63/54/58/569635458.db2.gz LNJXCFGKZNKWPC-UHFFFAOYSA-N 0 0 458.484 4.627 10 0 JJAERN COCCN1C(=O)c2ccccc2[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000034927848 569673121 /nfs/dbraw/zinc/67/31/21/569673121.db2.gz YSAZWMVOPIAPOS-ZEQRLZLVSA-N 0 0 482.502 4.949 10 0 JJAERN COc1ccc([C@@H]2OC[C@H]3C[C@H](n4ccc5c4ncnc5N[C@H]4CCc5ccccc54)[C@@H](O)[C@H]3O2)cc1 ZINC000077291846 569705631 /nfs/dbraw/zinc/70/56/31/569705631.db2.gz MPHAQTOCAUGHAB-DQABOBBKSA-N 0 0 498.583 4.575 10 0 in-vitro JJAERN Cc1ccc(-n2ncc3c2nc(C)nc3NC2CCC(NC(=O)c3cccs3)CC2)c(C)c1 ZINC000036025891 569750682 /nfs/dbraw/zinc/75/06/82/569750682.db2.gz XICSYGNZNKWOOH-UHFFFAOYSA-N 0 0 460.607 4.955 10 0 JJAERN COc1ccc(C(=O)N2C[C@@H](c3cccc(C(F)(F)F)c3)[C@H](C(=O)NCCC(C)C)C2)cc1 ZINC000036042140 569753898 /nfs/dbraw/zinc/75/38/98/569753898.db2.gz XZMDGJGAWZMVIY-FCHUYYIVSA-N 0 0 462.512 4.732 10 0 JJAERN CC(C)N(Cc1cnc(S(=O)(=O)Cc2cccc(Cl)c2)n1C(C)C)C(=O)c1ccco1 ZINC000036042730 569754075 /nfs/dbraw/zinc/75/40/75/569754075.db2.gz UTTDXMQKOJTMBU-UHFFFAOYSA-N 0 0 463.987 4.735 10 0 JJAERN Cc1ccc(NC(=O)N2CCC([C@@H](NC(=O)c3ccccc3Cl)C(=O)N3CCCCC3)CC2)cc1 ZINC000036213929 569757228 /nfs/dbraw/zinc/75/72/28/569757228.db2.gz YDAVMGRGKSDBHY-XMMPIXPASA-N 0 0 497.039 4.703 10 0 JJAERN C[C@@H](CCc1ccccc1)NC(=O)[C@H](C1CCCC1)N1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000036310601 569759415 /nfs/dbraw/zinc/75/94/15/569759415.db2.gz UAVPMTNFSSTFOY-LVXARBLLSA-N 0 0 480.628 4.672 10 0 JJAERN O=S(=O)(NCCNc1nc(-c2cccs2)nc2cc(Cl)ccc21)c1ccc(F)cc1 ZINC000037382687 569785268 /nfs/dbraw/zinc/78/52/68/569785268.db2.gz SRWCWPWIGCHKTH-UHFFFAOYSA-N 0 0 462.959 4.541 10 0 JJAERN C[C@@H](NC(=O)c1ccccc1N1CCC(NC(=O)/C=C/c2ccccc2)CC1)c1ccccc1 ZINC000037524430 569793160 /nfs/dbraw/zinc/79/31/60/569793160.db2.gz FPVYKUOXENHPSD-NBRGKURFSA-N 0 0 453.586 4.976 10 0 JJAERN O=C(OCc1ccccc1)N1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 ZINC000103535576 569835989 /nfs/dbraw/zinc/83/59/89/569835989.db2.gz CLCPAHCEDVUIRA-GPOLMCQNSA-N 0 0 471.553 4.798 10 0 in-vitro JJAERN Cc1ccc(COc2ccccc2/C=c2/sc3nc(-c4ccccc4Cl)nn3c2=O)cc1 ZINC000048513363 569846083 /nfs/dbraw/zinc/84/60/83/569846083.db2.gz MLFPCVDMRQWFAU-HYARGMPZSA-N 0 0 459.958 4.907 10 0 JJAERN O=C1C[C@@H](C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)CN1C1CCCCC1 ZINC000048524550 569846160 /nfs/dbraw/zinc/84/61/60/569846160.db2.gz FPDSVYKNYTYHAX-NPPSCJOGSA-N 0 0 451.483 4.500 10 0 JJAERN C[C@H]1[C@H](NC(=O)[C@@]2(O)c3cc(Br)ccc3NC(=O)N2c2ccccc2)CCC[C@@H]1C ZINC000169691953 569871429 /nfs/dbraw/zinc/87/14/29/569871429.db2.gz QHGNGGQDXGNVDJ-JTFHBLMLSA-N 0 0 472.383 4.587 10 0 JJAERN CN(Cc1ccccc1)S(=O)(=O)[C@H]1CON(C)[C@@H]1c1cccc(Oc2ccc(Cl)cc2)c1 ZINC000169793430 569872531 /nfs/dbraw/zinc/87/25/31/569872531.db2.gz ZYDRMEXAVBDJJA-BJKOFHAPSA-N 0 0 472.994 4.881 10 0 JJAERN