smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[C@H](CCCO)[C@H](C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O)OC(C)=O ZINC000085596892 291381209 /nfs/dbraw/zinc/38/12/09/291381209.db2.gz KDEMRTVSPJEBLL-GIWBLDEGSA-N 0 0 438.561 4.166 1 0 biogenic,in-vitro IIAFRN O=C(NC[C@H]1CCCO1)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2 ZINC000003042235 132260967 /nfs/dbraw/zinc/26/09/67/132260967.db2.gz JBLWUXFWYALTNJ-MRXNPFEDSA-N 0 0 434.920 4.027 3 0 IIAFRN Cc1ccc(C)c(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c1 ZINC000012637148 524114794 /nfs/dbraw/zinc/11/47/94/524114794.db2.gz PRCYJHLIYGBZRU-JOCHJYFZSA-N 0 0 449.580 4.387 3 0 IIAFRN c1ccc(CO[C@@H]2[C@@H]3CO[C@@H](O3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1 ZINC000015218151 526474583 /nfs/dbraw/zinc/47/45/83/526474583.db2.gz JSRSLTCFTYHIRT-VQHLWIOESA-N 0 0 432.516 4.498 1 0 IIAFRN Cc1nn2c(ncc(S(=O)(=O)c3ccccc3)c2-c2ccccc2)c1Br ZINC000000987997 562919876 /nfs/dbraw/zinc/91/98/76/562919876.db2.gz SUCIQSLMTAELIO-UHFFFAOYSA-N 0 0 428.311 4.300 1 0 IIAFRN Cc1cc2ncc(S(=O)(=O)c3ccccc3)c(-c3ccc(Br)cc3)n2n1 ZINC000000988004 562919901 /nfs/dbraw/zinc/91/99/01/562919901.db2.gz DUMLYDHJSRWONH-UHFFFAOYSA-N 0 0 428.311 4.300 1 0 IIAFRN CC(=O)c1cc2c(cc1NC(=O)c1cc3nc(C(C)C)cc(C(F)(F)F)n3n1)OCO2 ZINC000001365222 562921463 /nfs/dbraw/zinc/92/14/63/562921463.db2.gz CTBNHEFPSBYPOS-UHFFFAOYSA-N 0 0 434.374 4.055 3 0 IIAFRN COCC(=O)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1 ZINC000003956114 562939949 /nfs/dbraw/zinc/93/99/49/562939949.db2.gz QJDMDYUXQFOAHE-SFHVURJKSA-N 0 0 438.412 4.185 1 0 IIAFRN O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCN1S(=O)(=O)c1cccc2cccnc21 ZINC000004035511 562941119 /nfs/dbraw/zinc/94/11/19/562941119.db2.gz ZETDHMBTVUJVTF-QGZVFWFLSA-N 0 0 449.454 4.045 3 0 IIAFRN Nc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1 ZINC000011524145 562978806 /nfs/dbraw/zinc/97/88/06/562978806.db2.gz LBZMNIFAENXMMT-UHFFFAOYSA-N 0 0 444.966 4.478 1 0 IIAFRN Cc1ccc2[nH]c(SCC(=O)NC[C@H]3Cc4cc(-c5ncccc5C)ccc4O3)nc2c1 ZINC000011971715 562980010 /nfs/dbraw/zinc/98/00/10/562980010.db2.gz LMMGNTIMISRVEK-LJQANCHMSA-N 0 0 444.560 4.454 1 0 IIAFRN C[C@H](c1ccon1)N(C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 ZINC000012048777 562980491 /nfs/dbraw/zinc/98/04/91/562980491.db2.gz ORVGDTNWSQWPOP-OAHLLOKOSA-N 0 0 440.507 4.127 1 0 IIAFRN Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)c3cccc(C)n3)c(C)o2)c1 ZINC000012048857 562980511 /nfs/dbraw/zinc/98/05/11/562980511.db2.gz BLSYCWQNNXIENU-UHFFFAOYSA-N 0 0 430.464 4.437 1 0 IIAFRN CC(=O)N1CCc2c(sc(NC(=O)c3cccnc3)c2C(=O)c2cccc(Cl)c2)C1 ZINC000013442750 562986554 /nfs/dbraw/zinc/98/65/54/562986554.db2.gz SABQWLHVTVVWPT-UHFFFAOYSA-N 0 0 439.924 4.184 1 0 IIAFRN CCCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OC)cc2)cc1 ZINC000013473896 562988488 /nfs/dbraw/zinc/98/84/88/562988488.db2.gz REQKXASGXDPANT-QHCPKHFHSA-N 0 0 425.573 4.021 1 0 IIAFRN CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C ZINC000013488662 562989830 /nfs/dbraw/zinc/98/98/30/562989830.db2.gz VYOYUMHNYHPBOT-AWRGLXIESA-N 0 0 438.653 4.139 1 0 IIAFRN COc1cccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1 ZINC000013492657 562990691 /nfs/dbraw/zinc/99/06/91/562990691.db2.gz LNAUHJFPPUQFSP-UHFFFAOYSA-N 0 0 436.383 4.334 1 0 IIAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCCSCCOCCCc1ccccc1)ccc2[O-] ZINC000013524329 562991482 /nfs/dbraw/zinc/99/14/82/562991482.db2.gz ZNUDZMATHLRVTB-UHFFFAOYSA-N 0 0 446.638 4.200 1 0 IIAFRN Cc1nccn1-c1ccc(COc2cc(F)cc(C3(C(=O)N(C)C)CCOCC3)c2)cc1 ZINC000013559346 562993855 /nfs/dbraw/zinc/99/38/55/562993855.db2.gz IPCQBIDHAOVNPK-UHFFFAOYSA-N 0 0 437.515 4.035 1 0 IIAFRN COc1ccccc1C(=O)NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000013608786 562997565 /nfs/dbraw/zinc/99/75/65/562997565.db2.gz BHCGEYUCUMFGQX-SNAWJCMRSA-N 0 0 434.367 4.110 1 0 IIAFRN CC(=O)n1cc([C@H]2C=C(C(=O)Nc3ccccc3)O[C@@H](OCCCCO)C2)c2ccccc21 ZINC000013634996 562998165 /nfs/dbraw/zinc/99/81/65/562998165.db2.gz AOCOTVKZUPGBBT-UQBPGWFLSA-N 0 0 448.519 4.443 3 0 IIAFRN CSc1nc2ccccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013682719 563001033 /nfs/dbraw/zinc/00/10/33/563001033.db2.gz YWRXJHZTJSGIRS-UHFFFAOYSA-N 0 0 426.505 4.014 1 0 IIAFRN COc1ccc(-c2nc(C(=O)N3CCCN(C)CC3)sc2-c2ccc(OC)cc2)cc1 ZINC000013735857 563002338 /nfs/dbraw/zinc/00/23/38/563002338.db2.gz ZVTLVUYLEZORCU-UHFFFAOYSA-N 0 0 437.565 4.272 1 0 IIAFRN CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)cc1 ZINC000013746778 563004022 /nfs/dbraw/zinc/00/40/22/563004022.db2.gz MBEYSDHMIZFQRD-UHFFFAOYSA-N 0 0 433.533 4.091 1 0 IIAFRN O=C(Cc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3C=Cc3cccnc32)CC1 ZINC000013778916 563006005 /nfs/dbraw/zinc/00/60/05/563006005.db2.gz HFBJEKBQAXQLBD-VWLOTQADSA-N 0 0 430.939 4.090 1 0 IIAFRN COc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cn1 ZINC000013780918 563006549 /nfs/dbraw/zinc/00/65/49/563006549.db2.gz NBPINIBREWXSRV-UHFFFAOYSA-N 0 0 428.279 4.450 1 0 IIAFRN COc1ccccc1[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O ZINC000013813716 563009097 /nfs/dbraw/zinc/00/90/97/563009097.db2.gz WIBSXUXTUGNWKG-ISKFKSNPSA-N 0 0 441.487 4.051 3 0 aggregator IIAFRN CCC(=O)OC[C@H]1Cc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 ZINC000013825458 563010417 /nfs/dbraw/zinc/01/04/17/563010417.db2.gz GKNIMDOWHHFBHQ-CQSZACIVSA-N 0 0 430.522 4.054 1 0 IIAFRN CC(C)(C)c1ccc(CNC(=S)NC(C)(C)c2ccc(NS(C)(=O)=O)cc2)cc1 ZINC000014973337 563016607 /nfs/dbraw/zinc/01/66/07/563016607.db2.gz CSHXFHRIJXGCPS-UHFFFAOYSA-N 0 0 433.643 4.255 1 0 in-vitro IIAFRN CSc1ncccc1C(=O)NCCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 ZINC000020997067 563025234 /nfs/dbraw/zinc/02/52/34/563025234.db2.gz ACTLCBPVCCLOFU-JOCHJYFZSA-N 0 0 437.540 4.308 1 0 IIAFRN c1nn(-c2ccccc2)c2ncnc(N3CCN([C@@H](c4ccccc4)c4ccccn4)CC3)c12 ZINC000026506052 563032906 /nfs/dbraw/zinc/03/29/06/563032906.db2.gz NTZVFEGIQFJPHD-VWLOTQADSA-N 0 0 447.546 4.122 1 0 IIAFRN O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@H](C3CCCCC3)c3[nH]c4ccccc4c3C[C@@H]12 ZINC000026946546 563038057 /nfs/dbraw/zinc/03/80/57/563038057.db2.gz BLOLFTVBCGZNLB-GIFXNVAJSA-N 0 0 427.548 4.284 1 0 IIAFRN COc1ccc(-c2nc3c(c(=O)[nH]2)[C@@H]2CCN(C(=O)OCc4ccccc4)C[C@@H]2S3)cc1 ZINC000028524618 563056543 /nfs/dbraw/zinc/05/65/43/563056543.db2.gz ZGDNQJMTZNTERR-MOPGFXCFSA-N 0 0 449.532 4.046 1 0 IIAFRN COc1cc(OC)cc(Oc2ncccc2-c2nc(NCc3ccc4c(c3)OCO4)n[nH]2)c1 ZINC000028563880 563057743 /nfs/dbraw/zinc/05/77/43/563057743.db2.gz OEKZGZXNKQISSF-UHFFFAOYSA-N 0 0 447.451 4.017 1 0 IIAFRN CCS(=O)(=O)n1c2ccc(C(=O)N(C)CCC(C)C)cc2c2c1CN(C1CCCC1)C2 ZINC000028955318 563070164 /nfs/dbraw/zinc/07/01/64/563070164.db2.gz YLLLJPQMVLRJGB-UHFFFAOYSA-N 0 0 445.629 4.215 1 0 IIAFRN NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2c[nH]c3ccc(Cl)cc32)cc1 ZINC000029060191 563073716 /nfs/dbraw/zinc/07/37/16/563073716.db2.gz LAKINFLQZJZQCE-INIZCTEOSA-N 0 0 442.850 4.338 1 0 IIAFRN Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(N(C)C)cc3)nc(-c3ccc(C)o3)n2)n1 ZINC000029127723 563074956 /nfs/dbraw/zinc/07/49/56/563074956.db2.gz WLMUFMKHAZAXJK-UHFFFAOYSA-N 0 0 430.512 4.095 1 0 IIAFRN O=C(c1ccccc1)N1N=C2/C(=C/c3ccccc3)CS(=O)(=O)C[C@H]2[C@H]1c1ccccc1 ZINC000029306609 563077331 /nfs/dbraw/zinc/07/73/31/563077331.db2.gz SCHRIFNYOTXTFU-BHWJUVNXSA-N 0 0 442.540 4.368 1 0 IIAFRN CCOC(=O)CCN1CCN(CCO[C@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000029320974 563077811 /nfs/dbraw/zinc/07/78/11/563077811.db2.gz AFJWSUJZMSSOSI-XMMPIXPASA-N 0 0 430.976 4.017 1 0 IIAFRN CC(C)(C)OC(=O)CN1c2ccccc2CC[C@@H](NC(=O)c2ccc3ccccc3c2)C1=O ZINC000029408051 563079608 /nfs/dbraw/zinc/07/96/08/563079608.db2.gz QYPQPHZJHKGOLX-JOCHJYFZSA-N 0 0 444.531 4.259 1 0 IIAFRN CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](C[C@@H](C)Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000029409251 563079708 /nfs/dbraw/zinc/07/97/08/563079708.db2.gz JWORGZYGSSUPNL-MXNKGDRCSA-N 0 0 434.621 4.452 1 0 IIAFRN CC(C)=C[C@H](C)[C@H]([C@@H](O)CCC1(c2ccoc2)OCCO1)S(=O)(=O)c1ccccc1 ZINC000031900661 563083745 /nfs/dbraw/zinc/08/37/45/563083745.db2.gz JMAHDGVYPVQQEU-YUXAGFNASA-N 0 0 434.554 4.065 1 0 IIAFRN O=C(Nc1ncc(-c2cccc(OCF)c2)cn1)C1CCC2(CC1)OC(=O)c1ccncc12 ZINC000034048027 563085472 /nfs/dbraw/zinc/08/54/72/563085472.db2.gz GNIUYOPTPJMVLD-UHFFFAOYSA-N 0 0 448.454 4.039 1 0 IIAFRN O=C1CCCN1CCO[C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 ZINC000035064321 563089081 /nfs/dbraw/zinc/08/90/81/563089081.db2.gz CBVUJGURZFOLKP-MHZLTWQESA-N 0 0 426.516 4.183 1 0 IIAFRN CC(=O)N1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)CC1 ZINC000036184646 563091641 /nfs/dbraw/zinc/09/16/41/563091641.db2.gz OYCCHVFLJCOTKI-DEOSSOPVSA-N 0 0 439.506 4.468 1 0 IIAFRN COc1ccc(Br)cc1[C@@H]1C(=O)Nc2cc(C(F)(F)F)ccc2[S@]1=O ZINC000040833649 563107046 /nfs/dbraw/zinc/10/70/46/563107046.db2.gz OFEXVTGABWGWEY-PWECECGKSA-N 0 0 434.233 4.278 1 0 IIAFRN CNc1ncccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2 ZINC000040422603 563102400 /nfs/dbraw/zinc/10/24/00/563102400.db2.gz DNHIEYRNACWBKM-UHFFFAOYSA-N 0 0 429.948 4.147 1 0 IIAFRN CCOC(=O)C1=NO[C@@H](COc2cc(C(F)(F)F)nc3c2cccc3C(F)(F)F)C1 ZINC000040424374 563102955 /nfs/dbraw/zinc/10/29/55/563102955.db2.gz OPUCYJMGCXWRHU-SECBINFHSA-N 0 0 436.308 4.359 1 0 IIAFRN O=C(Nc1ncc(-c2ccc(Cl)cc2)cn1)N1CCC2(CC1)OC(=O)c1ccccc12 ZINC000040425200 563103047 /nfs/dbraw/zinc/10/30/47/563103047.db2.gz WJXTYYFKFUCNAQ-UHFFFAOYSA-N 0 0 434.883 4.491 1 0 IIAFRN COc1ccc(Br)cc1[C@H]1C(=O)Nc2cc(C(F)(F)F)ccc2[S@]1=O ZINC000040833651 563107088 /nfs/dbraw/zinc/10/70/88/563107088.db2.gz OFEXVTGABWGWEY-SXBQZSJRSA-N 0 0 434.233 4.278 1 0 IIAFRN CCC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(Br)c3)cc2c1 ZINC000040848924 563107868 /nfs/dbraw/zinc/10/78/68/563107868.db2.gz BYZJZQUJWRHZAD-UHFFFAOYSA-N 0 0 431.238 4.228 1 0 IIAFRN CCCC[C@H](CC)C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1 ZINC000040897411 563110578 /nfs/dbraw/zinc/11/05/78/563110578.db2.gz QLXMJKAROKOWGA-UKIQDEFRSA-N 0 0 439.346 4.270 1 0 IIAFRN CN(CCC[NH2+]Cc1ccc(C(=O)[O-])cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040919008 563112043 /nfs/dbraw/zinc/11/20/43/563112043.db2.gz SZVNDYPCCOKKBU-UHFFFAOYSA-N 0 0 447.535 4.227 1 0 IIAFRN Nc1n[nH]c2c1S(=O)(=O)c1cc(Cl)ccc1N2c1ccc(Br)cc1 ZINC000040937827 563113042 /nfs/dbraw/zinc/11/30/42/563113042.db2.gz UGXQFPVKILKLSW-UHFFFAOYSA-N 0 0 425.695 4.024 1 0 IIAFRN O=C(Nc1ncc(-c2ccccc2Cl)cn1)N1CCC2(CC1)OC(=O)c1ccccc12 ZINC000040953436 563114265 /nfs/dbraw/zinc/11/42/65/563114265.db2.gz QCEGGJGAGBFVRH-UHFFFAOYSA-N 0 0 434.883 4.491 1 0 IIAFRN COc1cccc(OCC(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)c1 ZINC000043013788 563116627 /nfs/dbraw/zinc/11/66/27/563116627.db2.gz KLXVHNWAGYAYJO-UHFFFAOYSA-N 0 0 448.504 4.099 1 0 IIAFRN COc1ccc(C(=O)Nc2ncc(Cc3ccc(F)c(Cl)c3)s2)cc1OCCO ZINC000043020587 563117230 /nfs/dbraw/zinc/11/72/30/563117230.db2.gz IXAHGCSQQMXJED-UHFFFAOYSA-N 0 0 436.892 4.158 1 0 IIAFRN C[C@H](Oc1cc(-c2cnc3cc(CO)ccn32)sc1C(N)=O)c1ccccc1Cl ZINC000043025515 563117448 /nfs/dbraw/zinc/11/74/48/563117448.db2.gz KVKSYIHBOFOTSG-LBPRGKRZSA-N 0 0 427.913 4.447 1 0 IIAFRN CC(=O)OCc1cncc(Cl)c1C(=O)c1cccc2c(-c3ccnn3C)cc(C)nc12 ZINC000043120777 563118905 /nfs/dbraw/zinc/11/89/05/563118905.db2.gz BGENDLLDJMRBOQ-UHFFFAOYSA-N 0 0 434.883 4.286 1 0 IIAFRN Cc1ccc(NC(=O)Cc2noc(C[C@@H]3CCCN3C(=O)N[C@@H](C)c3ccccc3)n2)cc1 ZINC000045167497 563122357 /nfs/dbraw/zinc/12/23/57/563122357.db2.gz BUBIGSLCRCLXJA-RXVVDRJESA-N 0 0 447.539 4.037 1 0 IIAFRN Cc1cccc2[nH]c(-c3cccc(-c4ccc(NC(=O)CN5CCOCC5)cc4)c3)nc21 ZINC000045188337 563123075 /nfs/dbraw/zinc/12/30/75/563123075.db2.gz NWSRXUKFZHEBCU-UHFFFAOYSA-N 0 0 426.520 4.476 1 0 IIAFRN C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CCCN(C(=O)Cc2ccccc2)C1 ZINC000045245393 563126453 /nfs/dbraw/zinc/12/64/53/563126453.db2.gz AWLLLUUZEDOUOR-TZIWHRDSSA-N 0 0 440.551 4.097 1 0 IIAFRN O=C(Nc1ncc(-c2ccccc2OCF)cn1)C1CCC2(CC1)OC(=O)c1cnccc12 ZINC000045245796 563126639 /nfs/dbraw/zinc/12/66/39/563126639.db2.gz YMJQVIARIMKYDV-UHFFFAOYSA-N 0 0 448.454 4.039 1 0 IIAFRN Cc1ccccc1COc1cc(NC(=O)C2CCCCC2)ccc1N(C)S(C)(=O)=O ZINC000045300107 563129037 /nfs/dbraw/zinc/12/90/37/563129037.db2.gz OKJXTACYUAOSBK-UHFFFAOYSA-N 0 0 430.570 4.489 1 0 IIAFRN Cc1n[nH]c2c1cc(C(=O)N1CCC3(CC1)CC(=O)c1c(ccnc1OC(C)C)O3)cc2C ZINC000049068253 563137476 /nfs/dbraw/zinc/13/74/76/563137476.db2.gz CJQMOIBIIDORDY-UHFFFAOYSA-N 0 0 448.523 4.002 1 0 IIAFRN C[C@H](CN1CCN(c2cc(Cl)ccc2Cl)CC1)N1C(=O)CC2(CCCC2)CC1=O ZINC000053113405 563141076 /nfs/dbraw/zinc/14/10/76/563141076.db2.gz RPADCEVSPXUEKK-MRXNPFEDSA-N 0 0 438.399 4.213 1 0 IIAFRN COc1ccc(-c2cn(-c3ccc(O)c(C(=O)OCCCc4ccccc4)c3)nn2)cc1 ZINC000053312307 563142028 /nfs/dbraw/zinc/14/20/28/563142028.db2.gz DWYYUZXMDXEUPC-UHFFFAOYSA-N 0 0 429.476 4.438 1 0 IIAFRN OC1(c2ccc3c(c2)CN(Cc2ccccn2)CCO3)CCN(c2ccccc2F)CC1 ZINC000055370650 563142586 /nfs/dbraw/zinc/14/25/86/563142586.db2.gz NGPXSFBVNSNBCC-UHFFFAOYSA-N 0 0 433.527 4.103 1 0 IIAFRN O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H](C2CC2)c2c[nH]nc2C(F)(F)[C@H]1C1CC1 ZINC000058538169 563144144 /nfs/dbraw/zinc/14/41/44/563144144.db2.gz VNQXLMZPYKCPBB-NVXWUHKLSA-N 0 0 447.429 4.455 1 0 IIAFRN 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CBHVWLXSAIKYRZ-GOSISDBHSA-N 0 0 436.418 4.103 1 0 IIAFRN CCOn1c2ccccc2cc1C1(CC2CCN(C(=O)c3ccccc3)CC2)OCCO1 ZINC000006010302 562945814 /nfs/dbraw/zinc/94/58/14/562945814.db2.gz JHLDIXUZPSNKGX-UHFFFAOYSA-N 0 0 434.536 4.232 1 0 IIAFRN CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1cc(F)cc(C(F)(F)F)c1 ZINC000008022415 562948924 /nfs/dbraw/zinc/94/89/24/562948924.db2.gz JAGJVZKMBPRJAI-QRQCRPRQSA-N 0 0 434.433 4.249 3 0 IIAFRN O=C(Cn1nc(-c2ccccc2)nc(Cc2ccccc2)c1=O)Nc1ccc(Cl)cc1 ZINC000008606980 562957123 /nfs/dbraw/zinc/95/71/23/562957123.db2.gz DERWGGJBOXHRGT-UHFFFAOYSA-N 0 0 430.895 4.188 1 0 aggregator IIAFRN Cc1ccc2[nH]c(SCC(=O)NC[C@@H]3Cc4cc(-c5ncccc5C)ccc4O3)nc2c1 ZINC000011971703 562979978 /nfs/dbraw/zinc/97/99/78/562979978.db2.gz LMMGNTIMISRVEK-IBGZPJMESA-N 0 0 444.560 4.454 1 0 IIAFRN C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCN(Cc3ccccc3)C2=O)cc1 ZINC000012355201 562981391 /nfs/dbraw/zinc/98/13/91/562981391.db2.gz BYBNOEUBQBNKNC-KRWDZBQOSA-N 0 0 429.524 4.472 1 0 IIAFRN 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0 427.464 4.350 1 0 IIAFRN C[C@@H](CC(=O)N(C)C)CC(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045337900 563131687 /nfs/dbraw/zinc/13/16/87/563131687.db2.gz IZXYJNVWSOPVJL-DFBJGRDBSA-N 0 0 442.003 4.078 1 0 IIAFRN Cc1cc(C)c(C2=NO[C@@H](Cn3cnc4c3ncnc4NC(=O)c3ccccc3)C2)c(C)c1 ZINC000049020476 563135577 /nfs/dbraw/zinc/13/55/77/563135577.db2.gz HHBYHCQDHLOOMW-LJQANCHMSA-N 0 0 440.507 4.197 1 0 IIAFRN Cc1ccc(C(=O)NC2(C)CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O ZINC000049070331 563137735 /nfs/dbraw/zinc/13/77/35/563137735.db2.gz BVVDNNRTLLGBLG-UHFFFAOYSA-N 0 0 448.473 4.260 1 0 IIAFRN Cc1nn(-c2c(F)cccc2F)c2c1cc(-c1cc(C(=O)NC3CC3)ccc1C)c(=O)n2C ZINC000049087724 563137963 /nfs/dbraw/zinc/13/79/63/563137963.db2.gz NISZJNAEAPTRHA-UHFFFAOYSA-N 0 0 448.473 4.178 1 0 IIAFRN COc1ccc(C[C@]2(C(=O)OCc3ccccc3)CCCN2C(C)=O)cc1C(F)(F)F ZINC000049112969 563138424 /nfs/dbraw/zinc/13/84/24/563138424.db2.gz RTVTVBAMFSTSSP-QFIPXVFZSA-N 0 0 435.442 4.381 1 0 IIAFRN O=C(c1cccs1)N1C[C@@H](O)[C@H](n2cc(C3CC3)nn2)C[C@@H]1c1ccc(Cl)cc1 ZINC000061923157 563149489 /nfs/dbraw/zinc/14/94/89/563149489.db2.gz DTUWFWFHFNQHKM-GUDVDZBRSA-N 0 0 428.945 4.060 3 0 IIAFRN Cc1cc(NC(=O)C[S@@](=O)c2cn(Cc3cccc(Cl)c3)c3ccccc23)no1 ZINC000061947081 563151257 /nfs/dbraw/zinc/15/12/57/563151257.db2.gz FOCOFLINVBNUNP-LJAQVGFWSA-N 0 0 427.913 4.386 3 0 IIAFRN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000061958731 563151929 /nfs/dbraw/zinc/15/19/29/563151929.db2.gz QRIHFWVYVVPTKX-QFIPXVFZSA-N 0 0 441.940 4.352 3 0 IIAFRN COc1cc([C@H]2CC(c3cccc(Br)c3)=NN2C(C)=O)cc(OC)c1OC ZINC000064460123 563153667 /nfs/dbraw/zinc/15/36/67/563153667.db2.gz SZRVVNZEJHWCFG-QGZVFWFLSA-N 0 0 433.302 4.173 1 0 IIAFRN O[C@@H]1CN(C2COC(c3ccccc3)OC2)CCc2cc(OCc3ccccc3)ccc21 ZINC000064559929 563156111 /nfs/dbraw/zinc/15/61/11/563156111.db2.gz UVDMQAIODUGIPH-VJZLMVMKSA-N 0 0 431.532 4.271 1 0 IIAFRN [NH3+]Cc1cc(C(=O)[O-])ccc1CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21 ZINC000066100350 563158175 /nfs/dbraw/zinc/15/81/75/563158175.db2.gz WYZPIVWJYBMBAN-HSZRJFAPSA-N 0 0 441.535 4.195 1 0 IIAFRN COc1ccc(-c2cc(NC(=O)C(C)C)nc(-c3ccc(OC)cc3OC)n2)c(OC)c1 ZINC000066113045 563159078 /nfs/dbraw/zinc/15/90/78/563159078.db2.gz GSNZEQQYYDAQAR-UHFFFAOYSA-N 0 0 437.496 4.440 1 0 IIAFRN O=C1c2ccccc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccncc1 ZINC000066123852 563159341 /nfs/dbraw/zinc/15/93/41/563159341.db2.gz XADAKGPPYCKHOU-RUZDIDTESA-N 0 0 434.923 4.381 1 0 IIAFRN CC(=O)N1N=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000066262147 563160759 /nfs/dbraw/zinc/16/07/59/563160759.db2.gz HQDJBKXROIDRAB-RUZDIDTESA-N 0 0 448.544 4.367 1 0 IIAFRN CCn1c2cccnc2n([C@@H]2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c1=O ZINC000071315942 563161874 /nfs/dbraw/zinc/16/18/74/563161874.db2.gz IDXXQXPYKNNTDF-GOSISDBHSA-N 0 0 440.507 4.263 1 0 IIAFRN CS(=O)(=O)Nc1cccc(-c2c[nH]c(=O)c3cc(-c4ccnc5[nH]ccc54)sc32)c1 ZINC000072176711 563165695 /nfs/dbraw/zinc/16/56/95/563165695.db2.gz KIXOBYUEJWGOEY-UHFFFAOYSA-N 0 0 436.518 4.171 1 0 IIAFRN CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)[C@H](S(=O)(=O)c2ccccc2)CC1=O ZINC000072176972 563165880 /nfs/dbraw/zinc/16/58/80/563165880.db2.gz VWBAHVJVANDEIL-BVYCBKJFSA-N 0 0 438.586 4.259 1 0 IIAFRN COc1ccccc1N1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072186357 563168261 /nfs/dbraw/zinc/16/82/61/563168261.db2.gz ZOOMOAJHSVDRKI-QFIPXVFZSA-N 0 0 428.458 4.416 1 0 IIAFRN C[C@@H](C(=O)NCc1ccc(-c2ccccc2)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000073240459 563171223 /nfs/dbraw/zinc/17/12/23/563171223.db2.gz BBXCMDOREOIVNU-MRXNPFEDSA-N 0 0 426.513 4.284 1 0 IIAFRN CCCNC(=O)CCCCc1nc(-c2ccc3c(c2)OCO3)c(-c2nc(C)cs2)[nH]1 ZINC000073294498 563171998 /nfs/dbraw/zinc/17/19/98/563171998.db2.gz RONQOHXMQYEDIA-UHFFFAOYSA-N 0 0 426.542 4.476 1 0 IIAFRN COc1c(C(=O)NCc2ccc(F)cc2)ccc2c1C(=O)N(C)[C@H](c1cccs1)N2 ZINC000084709384 563177224 /nfs/dbraw/zinc/17/72/24/563177224.db2.gz TYKUSRXORCGEFX-HXUWFJFHSA-N 0 0 425.485 4.022 1 0 IIAFRN O[C@@H](CSc1nnnn1-c1ccccc1)Cn1c(-c2ccccc2)cc2ccccc21 ZINC000084728369 563178287 /nfs/dbraw/zinc/17/82/87/563178287.db2.gz WBRYOTDYDXBOSP-OAQYLSRUSA-N 0 0 427.533 4.437 1 0 IIAFRN COC(=O)c1ccc(OC)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1 ZINC000084741097 563179128 /nfs/dbraw/zinc/17/91/28/563179128.db2.gz TWNBTPCBVWGARD-UHFFFAOYSA-N 0 0 438.386 4.227 1 0 IIAFRN O=c1nc(N(Cc2ccccn2)c2cccnc2)oc2cc(OCc3ccccn3)ccc12 ZINC000095559343 563181961 /nfs/dbraw/zinc/18/19/61/563181961.db2.gz IHKSBFHRMOMXFW-UHFFFAOYSA-N 0 0 437.459 4.290 1 0 IIAFRN COc1ccc(C2=NN(C(=O)[C@@H]3COc4ccccc4O3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000095562427 563182664 /nfs/dbraw/zinc/18/26/64/563182664.db2.gz JIFIIKYNMGUANN-RDGATRHJSA-N 0 0 444.487 4.222 1 0 IIAFRN COc1ccc(C2=NN(C(=O)c3ccc4c(c3)OCCO4)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000095563568 563182926 /nfs/dbraw/zinc/18/29/26/563182926.db2.gz LJDFZSWFSGMSME-QHCPKHFHSA-N 0 0 444.487 4.467 1 0 IIAFRN O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(Cl)cc1Cl ZINC000095565979 563183407 /nfs/dbraw/zinc/18/34/07/563183407.db2.gz XSLQZKHCSLBRLZ-UHFFFAOYSA-N 0 0 433.339 4.116 3 0 IIAFRN COc1ccc2sc(CNc3nncc(-c4cc(NC(C)=O)ccc4Cl)n3)nc2c1 ZINC000095582250 563187862 /nfs/dbraw/zinc/18/78/62/563187862.db2.gz ITBDTBLSEJBEBT-UHFFFAOYSA-N 0 0 440.916 4.381 1 0 IIAFRN CCCn1cc(-c2ccc(CN3c4ccccc4[C@](O)(C(F)(F)F)C3=O)c(F)c2)cn1 ZINC000095593670 563190802 /nfs/dbraw/zinc/19/08/02/563190802.db2.gz OGVDZOAAOLIXTQ-OAQYLSRUSA-N 0 0 433.405 4.396 1 0 IIAFRN CCCCCNC(=O)[C@H](c1ccncc1)n1c2ccccc2nc(-c2ccccc2)c1=O ZINC000095599040 563192376 /nfs/dbraw/zinc/19/23/76/563192376.db2.gz SYPOGEMLAHWMPZ-DEOSSOPVSA-N 0 0 426.520 4.354 3 0 IIAFRN Cc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H]1c1cc(-c3ccccc3)ccc1N(C)[C@@H]2CO ZINC000095599439 563192426 /nfs/dbraw/zinc/19/24/26/563192426.db2.gz CXUCYUPFBBGPFT-YMVVMYQSSA-N 0 0 448.588 4.225 1 0 IIAFRN CCCCn1nnnc1[C@H](c1cc2ccccc2o1)N1CCN(c2ccccc2F)CC1 ZINC000095600457 563192554 /nfs/dbraw/zinc/19/25/54/563192554.db2.gz CRUWFOKQDXQJSZ-QHCPKHFHSA-N 0 0 434.519 4.270 3 0 IIAFRN COc1ccc(-c2oc3c(c2C(=O)OCCCO)[C@@H](OCCCCCO)CCC3)cc1 ZINC000095600862 563192645 /nfs/dbraw/zinc/19/26/45/563192645.db2.gz RQOSUHUWIZMARZ-IBGZPJMESA-N 0 0 432.513 4.051 3 0 IIAFRN CCCC[C@H]1OC(=O)c2cc(NC(=O)c3cccc(OCCCO[N+](=O)[O-])c3)ccc21 ZINC000095604516 563193714 /nfs/dbraw/zinc/19/37/14/563193714.db2.gz VICCQMNKLLESIR-HXUWFJFHSA-N 0 0 428.441 4.318 1 0 IIAFRN COc1cc(-c2c(COC(C)=O)c(COC(C)=O)cc3ccc4c(c32)OCO4)ccc1O ZINC000096909335 563197739 /nfs/dbraw/zinc/19/77/39/563197739.db2.gz DIMYRAWROBIUIF-UHFFFAOYSA-N 0 0 438.432 4.076 1 0 IIAFRN CCN(CC)C(=O)[C@]1(C)c2c3ccccc3n(CCF)c2-c2ccccc2S1(=O)=O ZINC000096909177 563197773 /nfs/dbraw/zinc/19/77/73/563197773.db2.gz MSXAVCMNBBGKQT-QHCPKHFHSA-N 0 0 428.529 4.149 1 0 IIAFRN COc1cc(/C=C2\OC(=O)C(c3ccccc3)=C2c2ccc(S(C)(=O)=O)cc2)ccc1O ZINC000096929019 563198436 /nfs/dbraw/zinc/19/84/36/563198436.db2.gz PJEWLJDHRASLMY-JCMHNJIXSA-N 0 0 448.496 4.313 1 0 IIAFRN Cc1nn(-c2ccccc2)c2c1[C@@]1(c3ccccc3N(C)C1=O)N(c1ccccc1)C(=O)N2 ZINC000013124450 132345407 /nfs/dbraw/zinc/34/54/07/132345407.db2.gz FXWIOBXRADACAE-AREMUKBSSA-N 0 0 435.487 4.453 1 0 IIAFRN CC(=O)Nc1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1Sc1ccc(C)cc1 ZINC000002923141 534683904 /nfs/dbraw/zinc/68/39/04/534683904.db2.gz LNBFXCVGIUTEPJ-UHFFFAOYSA-N 0 0 446.576 4.462 1 0 IIAFRN CN(C(=O)C1CC1)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2ccsc2)CC1 ZINC000012326319 523788247 /nfs/dbraw/zinc/78/82/47/523788247.db2.gz XNDPCVLPAFKXKH-NRFANRHFSA-N 0 0 432.536 4.358 1 0 IIAFRN COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C12C[C@H]3C[C@H](CC(Cl)(C3)C1)C2 ZINC000017975279 524221795 /nfs/dbraw/zinc/22/17/95/524221795.db2.gz XWDUZDPXUIZELS-ZXPDZVFASA-N 0 0 425.356 4.323 1 0 IIAFRN COc1cc(-c2cc(=O)c3c(O)c4c(c(OC)c3o2)OC(C)(C)C=C4)cc(OC)c1O ZINC000014448383 560221611 /nfs/dbraw/zinc/22/16/11/560221611.db2.gz QOXJILVSGINTCU-UHFFFAOYSA-N 0 0 426.421 4.081 1 0 biogenic,in-vitro IIAFRN COC(=O)[C@H]1CCC(=O)N1[C@H](c1cc(OC)c(OC)c(OC)c1)c1cccc2ccccc21 ZINC000001654620 562923955 /nfs/dbraw/zinc/92/39/55/562923955.db2.gz JVSZCAMFRJWINK-HYBUGGRVSA-N 0 0 449.503 4.119 1 0 IIAFRN COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN(C)C)o2)ccc1-c1cnco1 ZINC000003594923 562936694 /nfs/dbraw/zinc/93/66/94/562936694.db2.gz PGIBPNJYIYEHKG-UHFFFAOYSA-N 0 0 447.495 4.273 1 0 IIAFRN C[N@H+](CC(=O)[O-])Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12 ZINC000003815067 562938549 /nfs/dbraw/zinc/93/85/49/562938549.db2.gz DBSQOKFNDAENBI-UHFFFAOYSA-N 0 0 440.301 4.134 1 0 IIAFRN CONC(=O)c1cc(Nc2ncnn3cc(-c4ncc(C)o4)c(C(C)C)c23)c(F)cc1F ZINC000003938417 562939527 /nfs/dbraw/zinc/93/95/27/562939527.db2.gz STINDBVFOPRZHE-UHFFFAOYSA-N 0 0 442.426 4.129 1 0 IIAFRN CC(=O)c1cccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1 ZINC000004092305 562941686 /nfs/dbraw/zinc/94/16/86/562941686.db2.gz XQCHHZOEQKEDAU-HSZRJFAPSA-N 0 0 431.492 4.324 3 0 IIAFRN COc1ccccc1CNc1nc(-c2cccc(NS(C)(=O)=O)c2)nc2ccccc21 ZINC000004257409 562942968 /nfs/dbraw/zinc/94/29/68/562942968.db2.gz CRYPVBUFABUDFA-UHFFFAOYSA-N 0 0 434.521 4.289 1 0 aggregator IIAFRN COc1ccc([C@@H]2SC(=N)Nc3c2c(C)nn3C(=O)c2ccc(Cl)cc2)cc1OC ZINC000005852588 562945216 /nfs/dbraw/zinc/94/52/16/562945216.db2.gz OCCVKIPVCAFJRA-SFHVURJKSA-N 0 0 442.928 4.333 1 0 IIAFRN O=S(=O)(CCC[C@H]1[C@@H](CCOCc2ccccc2)[C@H]2CCCN1O2)c1ccccc1 ZINC000005856106 562945279 /nfs/dbraw/zinc/94/52/79/562945279.db2.gz QETQYHWXDZFXAG-TZRRMPRUSA-N 0 0 429.582 4.242 1 0 IIAFRN C/C=C\[C@@H](CC(=O)NCC[C@@H]1CN(C(=O)c2ccccc2)c2ccccc21)CC(=O)OC ZINC000005923548 562945394 /nfs/dbraw/zinc/94/53/94/562945394.db2.gz BVJFCCNOJBMUCX-JDGYMRDZSA-N 0 0 434.536 4.082 1 0 IIAFRN C/C=C\[C@H](CC(=O)NCC[C@H]1CN(C(=O)c2ccccc2)c2ccccc21)CC(=O)OC ZINC000005923557 562945420 /nfs/dbraw/zinc/94/54/20/562945420.db2.gz BVJFCCNOJBMUCX-PFZNFSJTSA-N 0 0 434.536 4.082 1 0 IIAFRN COc1ccc(Cc2nc3ccc(C(=O)NCc4ccc(OC)cc4OC)cc3o2)cc1 ZINC000008611561 562958703 /nfs/dbraw/zinc/95/87/03/562958703.db2.gz DKZFPAWIMBWLCZ-UHFFFAOYSA-N 0 0 432.476 4.374 1 0 IIAFRN CSc1ccccc1OCc1cc(C(=O)N(C)Cc2ccc3nsnc3c2)no1 ZINC000011838350 562979477 /nfs/dbraw/zinc/97/94/77/562979477.db2.gz KHQWWPNETDOHKQ-UHFFFAOYSA-N 0 0 426.523 4.252 3 0 IIAFRN O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CC(c2ccccc2C(F)(F)F)=NO1 ZINC000012466647 562982236 /nfs/dbraw/zinc/98/22/36/562982236.db2.gz BELAMXHBNWHZAP-MRXNPFEDSA-N 0 0 432.320 4.413 3 0 IIAFRN O=C(C(c1ccccc1)c1ccccc1)N1Cc2ncn(Cc3ccccc3)c2C[C@H]1CO ZINC000013446940 562987017 /nfs/dbraw/zinc/98/70/17/562987017.db2.gz AZBFZNAFWMCMQD-DEOSSOPVSA-N 0 0 437.543 4.009 1 0 IIAFRN CCOCCN1CC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2 ZINC000013580089 562994488 /nfs/dbraw/zinc/99/44/88/562994488.db2.gz ISUODBCGVIJVJJ-SFHVURJKSA-N 0 0 449.320 4.255 1 0 IIAFRN COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccncc3)c(=O)o2)cc1 ZINC000013581336 562994666 /nfs/dbraw/zinc/99/46/66/562994666.db2.gz NVDLDWBUCGDCRR-UHFFFAOYSA-N 0 0 433.485 4.448 1 0 IIAFRN COC(Cn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1)OC ZINC000013586231 562995263 /nfs/dbraw/zinc/99/52/63/562995263.db2.gz 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CCOC(=O)C[C@](C)(O)C[C@@H](O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 ZINC000013730510 563001822 /nfs/dbraw/zinc/00/18/22/563001822.db2.gz RCXLOTKQLBBQSE-NTKDMRAZSA-N 0 0 440.565 4.291 1 0 IIAFRN CCCc1nc(C)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013734611 563002152 /nfs/dbraw/zinc/00/21/52/563002152.db2.gz FTMDBRIMXYJSJX-UHFFFAOYSA-N 0 0 439.523 4.064 1 0 IIAFRN CC(C)(C)NC(=O)c1ccccc1C[C@H](O)CSc1ccccc1C(=O)NC(C)(C)C ZINC000013756936 563004524 /nfs/dbraw/zinc/00/45/24/563004524.db2.gz XXMWJVHFFWXJGR-SFHVURJKSA-N 0 0 442.625 4.439 1 0 IIAFRN O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2cc(C(F)(F)F)ccn2)C1 ZINC000014973991 563016705 /nfs/dbraw/zinc/01/67/05/563016705.db2.gz IQKBIVOAMIDDFT-GFCCVEGCSA-N 0 0 429.240 4.263 1 0 IIAFRN COc1cc([C@H](C)NC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O ZINC000014973396 563016585 /nfs/dbraw/zinc/01/65/85/563016585.db2.gz SEOINLCVVSFYDO-HNNXBMFYSA-N 0 0 449.642 4.090 1 0 in-vitro IIAFRN COc1ccc(CNC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 ZINC000015937280 563019221 /nfs/dbraw/zinc/01/92/21/563019221.db2.gz NGLMYBSRJNZGDB-AZGAKELHSA-N 0 0 442.559 4.219 3 0 IIAFRN CC1(C)Oc2ccccc2N2Oc3c(O)n(-c4ccccc4)c(O)c3[C@@]21c1ccccc1 ZINC000017213577 563021736 /nfs/dbraw/zinc/02/17/36/563021736.db2.gz JEWILVCSPHLTRP-TVZXLZGTSA-N 0 0 426.472 4.063 1 0 IIAFRN CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2c1 ZINC000026267407 563030337 /nfs/dbraw/zinc/03/03/37/563030337.db2.gz GBOQNJBEBJYCQR-ZNZIZOMTSA-N 0 0 446.591 4.340 1 0 IIAFRN CCCCC[C@@H](O)/C=C/[C@H]1[C@H](SCCO)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC ZINC000028002793 563049226 /nfs/dbraw/zinc/04/92/26/563049226.db2.gz MVJLKROLFXCBIB-MPROHKBYSA-N 0 0 426.619 4.073 1 0 IIAFRN CC(C)(C[C@@](O)(Cc1ccccn1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1 ZINC000028526280 563056823 /nfs/dbraw/zinc/05/68/23/563056823.db2.gz OSHWKQSKIVSROR-SANMLTNESA-N 0 0 430.504 4.032 1 0 IIAFRN CC(=O)Nc1cc(Cl)ccc1CCC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C ZINC000028530841 563057560 /nfs/dbraw/zinc/05/75/60/563057560.db2.gz FWVOMEZEEKWWMX-MRXNPFEDSA-N 0 0 431.939 4.103 1 0 IIAFRN COc1cc(CCc2cn(Cc3ccccc3)c3nc(N)nc(C)c23)cc(OC)c1OC ZINC000028701728 563061447 /nfs/dbraw/zinc/06/14/47/563061447.db2.gz NGLJGFAMAMPGEB-UHFFFAOYSA-N 0 0 432.524 4.181 1 0 in-vivo IIAFRN C[C@H](OC(=O)Nc1ccccc1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O ZINC000028824869 563066129 /nfs/dbraw/zinc/06/61/29/563066129.db2.gz XVAVMJOGVXZLFO-AOMKIAJQSA-N 0 0 429.476 4.125 1 0 IIAFRN O=c1c2c(Cl)cccc2nc(CSc2ncnc3[nH]cnc32)n1-c1ccccc1F ZINC000034241074 563085980 /nfs/dbraw/zinc/08/59/80/563085980.db2.gz WYJOTPRHMODJAI-UHFFFAOYSA-N 0 0 438.875 4.137 1 0 IIAFRN C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000034479235 563086305 /nfs/dbraw/zinc/08/63/05/563086305.db2.gz KOENTJDEVKCAQH-INIZCTEOSA-N 0 0 426.513 4.207 1 0 IIAFRN CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2cccc(Cl)c2)s1 ZINC000034662138 563086891 /nfs/dbraw/zinc/08/68/91/563086891.db2.gz RHYKVYANADVBEY-UHFFFAOYSA-N 0 0 448.976 4.305 1 0 IIAFRN CC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2ccc(F)nc2)cc1 ZINC000035827611 563090066 /nfs/dbraw/zinc/09/00/66/563090066.db2.gz DBNPNZACFGWSMI-PKTZIBPZSA-N 0 0 439.556 4.188 1 0 IIAFRN O=C(NCCC1CC1)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1 ZINC000035879513 563090265 /nfs/dbraw/zinc/09/02/65/563090265.db2.gz DKQAVHPBVZRTNF-UHFFFAOYSA-N 0 0 434.462 4.073 1 0 IIAFRN CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccco3)c3ccccc32)CC1 ZINC000036089374 563090852 /nfs/dbraw/zinc/09/08/52/563090852.db2.gz KMKVUNHZQJHDJG-UHFFFAOYSA-N 0 0 435.915 4.055 1 0 IIAFRN CC(C)Oc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3cccc(O)c3)cc2)ccc1C(=O)[O-] ZINC000040391198 563099782 /nfs/dbraw/zinc/09/97/82/563099782.db2.gz ZZHQCHNBDNTJMG-DEOSSOPVSA-N 0 0 435.520 4.410 1 0 IIAFRN CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccccc2)C(F)(F)F)c1O ZINC000040393458 563100204 /nfs/dbraw/zinc/10/02/04/563100204.db2.gz NCGKJISZBYAIJV-HNNXBMFYSA-N 0 0 437.447 4.405 1 0 IIAFRN O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(OCCCN2CCOCC2)c1 ZINC000040847626 563107695 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PDBXRZXKMFTCOH-SNVBAGLBSA-N 0 0 440.725 4.169 1 0 IIAFRN Cc1cnc(Nc2ccccc2F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 ZINC000045284641 563128099 /nfs/dbraw/zinc/12/80/99/563128099.db2.gz JBFYCFLBEYQHNC-OAQYLSRUSA-N 0 0 431.471 4.126 1 0 IIAFRN CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c43)C[C@H]2N(C(=O)Oc2ccccc2)C1 ZINC000045287023 563128425 /nfs/dbraw/zinc/12/84/25/563128425.db2.gz JTMIMYFSDMVBSD-WZONZLPQSA-N 0 0 429.520 4.475 1 0 IIAFRN CCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2 ZINC000045336078 563131522 /nfs/dbraw/zinc/13/15/22/563131522.db2.gz ZSJWLYSFECLEED-DKRHUIDYSA-N 0 0 442.559 4.255 1 0 IIAFRN Cc1ccc(C(=O)NC2CC2)cc1Nc1nnc(C)c2c1cnn2-c1ccc(F)cc1F ZINC000049034306 563136140 /nfs/dbraw/zinc/13/61/40/563136140.db2.gz UOBICZQETBLZJE-UHFFFAOYSA-N 0 0 434.450 4.346 1 0 IIAFRN COC(=O)[C@@H]1CN(Cc2n[nH]c3cccc(OCc4ccc(C(C)(C)C)cc4)c32)CCC1=O ZINC000049841591 563140408 /nfs/dbraw/zinc/14/04/08/563140408.db2.gz CYOYDMUIWAWJJP-LJQANCHMSA-N 0 0 449.551 4.003 1 0 IIAFRN CC(C)(CO)C(=O)Nc1ccc2ccn(Cc3cccc(-c4cccc5c4OCO5)n3)c2c1 ZINC000058584039 563145337 /nfs/dbraw/zinc/14/53/37/563145337.db2.gz IJGUVPKVGNLXIQ-UHFFFAOYSA-N 0 0 443.503 4.437 1 0 IIAFRN CCc1nc2c(OCc3ccc4c(c3)OCO4)cccn2c1N(C=O)Cc1ccccc1 ZINC000061904041 563148091 /nfs/dbraw/zinc/14/80/91/563148091.db2.gz ICHVAXZXFXFSIR-UHFFFAOYSA-N 0 0 429.476 4.367 3 0 IIAFRN C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000061925493 563149741 /nfs/dbraw/zinc/14/97/41/563149741.db2.gz WVWWCYVZYZVZNM-MHZLTWQESA-N 0 0 442.515 4.297 3 0 IIAFRN CCCCN1C[C@H](COCc2ccccc2)Oc2cccc(N3CCCC3)c2S1(=O)=O ZINC000061931239 563150771 /nfs/dbraw/zinc/15/07/71/563150771.db2.gz SOCNRIDPEAIKAT-OAQYLSRUSA-N 0 0 444.597 4.055 3 0 IIAFRN Cc1ccc2c(c1)nc1n(c2=O)-c2cc(Cl)ccc2C(=O)N[C@H]1Cc1ccc(O)cc1 ZINC000061949264 563151729 /nfs/dbraw/zinc/15/17/29/563151729.db2.gz UOQWZAQPGPQKGA-FQEVSTJZSA-N 0 0 431.879 4.080 3 0 IIAFRN c1c(-c2[nH]nc3ccc(-c4cn(Cc5ccccc5)nn4)cc32)nnn1Cc1ccccc1 ZINC000063539991 563152352 /nfs/dbraw/zinc/15/23/52/563152352.db2.gz VUWOSKCPLJROAK-UHFFFAOYSA-N 0 0 432.491 4.177 1 0 IIAFRN CC[C@H](C)Oc1ccc(CCCn2ncc3c4nc(-c5ccco5)nn4c(N)nc32)cc1 ZINC000064549182 563155607 /nfs/dbraw/zinc/15/56/07/563155607.db2.gz AMUZNDJKBBUHKO-HNNXBMFYSA-N 0 0 431.500 4.126 1 0 IIAFRN CC[C@@H](C)Oc1ccc(CCCn2ncc3c4nc(-c5ccco5)nn4c(N)nc32)cc1 ZINC000064549181 563155631 /nfs/dbraw/zinc/15/56/31/563155631.db2.gz AMUZNDJKBBUHKO-OAHLLOKOSA-N 0 0 431.500 4.126 1 0 IIAFRN FC(F)(F)c1cccc(-n2cc(C3=NO[C@H](CN4CCOCC4)C3)c3ccccc32)c1 ZINC000066066169 563157010 /nfs/dbraw/zinc/15/70/10/563157010.db2.gz MCDXQLCWRMIIJA-SFHVURJKSA-N 0 0 429.442 4.475 1 0 IIAFRN CCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2c(Cl)cccc2Cl)C1=O ZINC000066100109 563158167 /nfs/dbraw/zinc/15/81/67/563158167.db2.gz HXESXPPXJASOLN-UWJYYQICSA-N 0 0 428.319 4.180 1 0 IIAFRN Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC[C@@H](C)C(=O)S3)c(Br)c1 ZINC000066167165 563159848 /nfs/dbraw/zinc/15/98/48/563159848.db2.gz UGZLJTSVUVWMNC-LLVKDONJSA-N 0 0 441.372 4.239 1 0 IIAFRN O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1C1CC(F)(F)C1 ZINC000068196620 563161133 /nfs/dbraw/zinc/16/11/33/563161133.db2.gz IWIMOEAKEUYTRF-QGZVFWFLSA-N 0 0 440.368 4.196 1 0 IIAFRN CCn1c2cccnc2n([C@H]2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c1=O ZINC000071316329 563161932 /nfs/dbraw/zinc/16/19/32/563161932.db2.gz IDXXQXPYKNNTDF-SFHVURJKSA-N 0 0 440.507 4.263 1 0 IIAFRN Cc1cc(C)cc(S(=O)(=O)c2c3cc(Cl)ccc3[nH]c2C(=O)NCN2CCCC2)c1 ZINC000071329053 563162240 /nfs/dbraw/zinc/16/22/40/563162240.db2.gz DQAHTOGPWKESEP-UHFFFAOYSA-N 0 0 445.972 4.054 1 0 IIAFRN O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1 ZINC000072176924 563165801 /nfs/dbraw/zinc/16/58/01/563165801.db2.gz UWXURRBHCOOYBZ-HSZRJFAPSA-N 0 0 440.503 4.034 1 0 IIAFRN C[C@]1([C@H](O)c2ccc(Br)cc2)OC(=S)N(c2ccc(F)c(Cl)c2)C1=O ZINC000072177668 563166101 /nfs/dbraw/zinc/16/61/01/563166101.db2.gz TXXCSMRCEMUUOZ-RHSMWYFYSA-N 0 0 444.709 4.382 1 0 IIAFRN O=C(Cc1cc(F)cc2ncccc12)Nc1scc(Br)c1-c1nnc[nH]1 ZINC000072179059 563166396 /nfs/dbraw/zinc/16/63/96/563166396.db2.gz NJZPPBSOOUXHEF-UHFFFAOYSA-N 0 0 432.278 4.164 1 0 IIAFRN COc1ccccc1N1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072186358 563168278 /nfs/dbraw/zinc/16/82/78/563168278.db2.gz ZOOMOAJHSVDRKI-JOCHJYFZSA-N 0 0 428.458 4.416 1 0 IIAFRN CCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1 ZINC000082148923 563173007 /nfs/dbraw/zinc/17/30/07/563173007.db2.gz IOVPOJAPYJNYDI-UHFFFAOYSA-N 0 0 441.575 4.386 1 0 IIAFRN CCOC(=O)[C@@H](C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1 ZINC000082155512 563173600 /nfs/dbraw/zinc/17/36/00/563173600.db2.gz QUKUVQDICLTNQE-SECBINFHSA-N 0 0 441.962 4.430 1 0 IIAFRN CCOC(=O)C(C)(C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1 ZINC000082152134 563173372 /nfs/dbraw/zinc/17/33/72/563173372.db2.gz HBHSJFGBSKLWDC-UHFFFAOYSA-N 0 0 439.534 4.306 1 0 IIAFRN CS(=O)(=O)c1ccc2c(c1)c(Cc1ccc(F)cc1)cn2C[C@@H](O)CC(F)(F)F ZINC000084705206 563176856 /nfs/dbraw/zinc/17/68/56/563176856.db2.gz QCUHYYIEUXHFEW-INIZCTEOSA-N 0 0 429.435 4.088 1 0 IIAFRN C/C=C/C(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 ZINC000095555400 563181297 /nfs/dbraw/zinc/18/12/97/563181297.db2.gz BJLROWWFQVUIIU-LXXRFIIISA-N 0 0 441.549 4.141 1 0 IIAFRN C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1cccc(F)c1C(N)=O ZINC000095560817 563182291 /nfs/dbraw/zinc/18/22/91/563182291.db2.gz NOPSHHNSMPEYDB-UIOOFZCWSA-N 0 0 449.501 4.353 1 0 IIAFRN COc1cc(/C=C2\CCCN3C[C@H](COc4ccccc4)ON=C23)ccc1-n1cnc(C)c1 ZINC000095580333 563187269 /nfs/dbraw/zinc/18/72/69/563187269.db2.gz GFRAZNIPEBVVEG-FJWZAKCXSA-N 0 0 444.535 4.460 1 0 IIAFRN COc1cc(O)c([C@H](CC(=O)N2C[C@H](C)C[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000095580798 563187357 /nfs/dbraw/zinc/18/73/57/563187357.db2.gz YEKVAIMYYCZDLI-JTDSTZFVSA-N 0 0 441.524 4.165 1 0 IIAFRN COc1cc(O)c([C@H](CC(=O)N2CCCC[C@@H]2C)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000095580864 563187392 /nfs/dbraw/zinc/18/73/92/563187392.db2.gz BPSFOTGQNRKNLZ-MAUKXSAKSA-N 0 0 427.497 4.061 1 0 IIAFRN COc1cc(OC)c([C@H](CC(=O)N2CCC[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000095582216 563187871 /nfs/dbraw/zinc/18/78/71/563187871.db2.gz MZOZONZZJSCTMH-QFBILLFUSA-N 0 0 441.524 4.222 1 0 IIAFRN Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnc4ccccn43)n2)cc1 ZINC000095593781 563190751 /nfs/dbraw/zinc/19/07/51/563190751.db2.gz YPQLIUUIFIBXNV-UHFFFAOYSA-N 0 0 435.491 4.238 1 0 IIAFRN CCc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1 ZINC000095594810 563191181 /nfs/dbraw/zinc/19/11/81/563191181.db2.gz AZDUDBIUEWKFGT-UHFFFAOYSA-N 0 0 449.555 4.408 1 0 IIAFRN Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2CCC2)c1C ZINC000095595247 563191330 /nfs/dbraw/zinc/19/13/30/563191330.db2.gz QXAYQFDXSWMLCM-UHFFFAOYSA-N 0 0 435.528 4.154 1 0 IIAFRN Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2(C)CC2)c1C ZINC000095597786 563191960 /nfs/dbraw/zinc/19/19/60/563191960.db2.gz XQSTTXTWTQUSBJ-UHFFFAOYSA-N 0 0 435.528 4.154 1 0 IIAFRN O=S(=O)(c1ccccc1F)N1CC[C@H]2[C@@H]1c1cc(C3=CCCCC3)ccc1N[C@H]2CO ZINC000095599180 563192318 /nfs/dbraw/zinc/19/23/18/563192318.db2.gz OISKMIDGBWGEMM-RVSNTGDXSA-N 0 0 442.556 4.321 1 0 IIAFRN COC(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=S)N[C@@H]1c1cccc(Br)c1 ZINC000095600764 563192667 /nfs/dbraw/zinc/19/26/67/563192667.db2.gz WYTGNKCYGOTHEH-GOSISDBHSA-N 0 0 449.345 4.467 3 0 IIAFRN O=C(Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1)c1cccc(F)c1 ZINC000095602536 563193195 /nfs/dbraw/zinc/19/31/95/563193195.db2.gz YFIFSHPCXQZADK-UHFFFAOYSA-N 0 0 431.427 4.262 1 0 IIAFRN O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 ZINC000095920848 563195057 /nfs/dbraw/zinc/19/50/57/563195057.db2.gz ZNLWDFKEMBITLP-UHFFFAOYSA-N 0 0 437.459 4.211 1 0 in-vitro IIAFRN C[C@@H](Sc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)C(C)(C)O ZINC000096170629 563195601 /nfs/dbraw/zinc/19/56/01/563195601.db2.gz VAFGRMAYAKICTQ-JUTIIYIPSA-N 0 0 445.408 4.270 1 0 IIAFRN C[C@@H](CNC(=O)c1cc(-c2ccoc2)nc2ccccc21)C(=O)NCCNc1ccccc1 ZINC000096913765 563197920 /nfs/dbraw/zinc/19/79/20/563197920.db2.gz AHHXIWVBCWHDBD-SFHVURJKSA-N 0 0 442.519 4.089 1 0 IIAFRN Cc1cc(C)n2nc(SCc3nnc(SCc4cc(F)cc(F)c4)s3)nc2n1 ZINC000096927706 563198199 /nfs/dbraw/zinc/19/81/99/563198199.db2.gz VRMLFMYBTQJEBY-UHFFFAOYSA-N 0 0 436.538 4.455 1 0 IIAFRN COc1cc2c(cc1OC)[C@]1(Cc3ccccc3Br)OC(C)=CC(=O)N1CC2 ZINC000096935345 563199467 /nfs/dbraw/zinc/19/94/67/563199467.db2.gz YGALMOQVQFSPNJ-QFIPXVFZSA-N 0 0 444.325 4.181 1 0 IIAFRN COc1ccccc1OC[C@H]1CN(CCOc2cccc3[nH]c4ccccc4c32)C(=O)CO1 ZINC000096939472 563200107 /nfs/dbraw/zinc/20/01/07/563200107.db2.gz CYYZQSBAZVGFSV-GOSISDBHSA-N 0 0 446.503 4.015 1 0 IIAFRN CCC(C)(C)C(=O)O[C@H]1CC(C)(C)O[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21 ZINC000026502484 581095344 /nfs/dbraw/zinc/09/53/44/581095344.db2.gz SCTOXHHZCUZJNZ-STFWAYRASA-N 0 0 438.605 4.411 1 0 IIAFRN C=C1C=C(C(=O)OCC)Oc2cc3c(c(OCCc4ccccc4)c21)C[C@@H](C(C)(C)O)O3 ZINC000085595064 291378033 /nfs/dbraw/zinc/37/80/33/291378033.db2.gz LCVZPAWWNHYEKD-QFIPXVFZSA-N 0 0 436.504 4.235 1 0 biogenic,in-vitro IIAFRN COc1cc(/C=C/c2cc(O)cc3c2[C@H](c2ccc(O)c(OC)c2)CC(=O)O3)ccc1O ZINC000015262407 291382533 /nfs/dbraw/zinc/38/25/33/291382533.db2.gz HUNGNQPYCWAZFI-YZTRRJNXSA-N 0 0 434.444 4.432 1 0 biogenic,in-vitro IIAFRN CC[C@H](C)NC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1 ZINC000003670587 132267689 /nfs/dbraw/zinc/26/76/89/132267689.db2.gz LWOUEEYYBOPJHR-QKKBWIMNSA-N 0 0 446.345 4.178 1 0 IIAFRN Cc1nn(-c2ccccc2)c2c1c(C)cc(=O)n2[C@@H](C)C(=O)N1CCCc2ccccc21 ZINC000008605079 132287080 /nfs/dbraw/zinc/28/70/80/132287080.db2.gz CNARKGAZNGTHIQ-IBGZPJMESA-N 0 0 426.520 4.344 1 0 IIAFRN Cc1ccc2c(c1)[C@@H]1C[C@](C)(O2)N(c2cccc(C(=O)NCc3ccccn3)c2)C(=O)N1 ZINC000009615262 132323663 /nfs/dbraw/zinc/32/36/63/132323663.db2.gz LJQSSVDZYSBLGB-OFVILXPXSA-N 0 0 428.492 4.090 1 0 IIAFRN COc1ccc(C(=O)N[C@@H](C)c2ccccc2Cl)cc1OC1CCN(C(C)=O)CC1 ZINC000012578882 523721954 /nfs/dbraw/zinc/72/19/54/523721954.db2.gz KRCWOEQAKHSZDV-HNNXBMFYSA-N 0 0 430.932 4.229 1 0 IIAFRN COc1ccc(C(=O)N[C@H](C)c2ccccc2Cl)cc1OC1CCN(C(C)=O)CC1 ZINC000012578891 523734372 /nfs/dbraw/zinc/73/43/72/523734372.db2.gz KRCWOEQAKHSZDV-OAHLLOKOSA-N 0 0 430.932 4.229 1 0 IIAFRN CC1(C)C(=O)[C@@H]2O[C@@H]2[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@H]12 ZINC000003978279 560192274 /nfs/dbraw/zinc/19/22/74/560192274.db2.gz WLKZRTPUMRBWMX-RPIZYNSOSA-N 0 0 438.520 4.198 1 0 in-vitro IIAFRN CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)OC)c(CC)n1 ZINC000000599876 562918632 /nfs/dbraw/zinc/91/86/32/562918632.db2.gz MWRVYNFBHCKLNO-UHFFFAOYSA-N 0 0 443.507 4.419 1 0 IIAFRN CCOC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000001903262 562925301 /nfs/dbraw/zinc/92/53/01/562925301.db2.gz VWESXNFYLQAEJY-CMDGGOBGSA-N 0 0 441.285 4.194 1 0 IIAFRN O=C(c1cc2ccccc2oc1=O)N1CC(=O)Nc2ccc(F)cc2[C@@H]1c1ccc(F)cc1 ZINC000002456485 562927855 /nfs/dbraw/zinc/92/78/55/562927855.db2.gz TZFZBGBLHUTDGC-QHCPKHFHSA-N 0 0 446.409 4.255 3 0 IIAFRN Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)c1cc3ccccc3oc1=O)CC(=O)N2 ZINC000002724285 562930014 /nfs/dbraw/zinc/93/00/14/562930014.db2.gz FNNMJEABMDGNCB-XMMPIXPASA-N 0 0 442.446 4.424 3 0 IIAFRN CC(=O)c1ccc(C)cc1N[C@@H](C(N)=O)c1c(Br)cccc1Br ZINC000003832001 562939053 /nfs/dbraw/zinc/93/90/53/562939053.db2.gz FELUFXCUIYHAPB-MRXNPFEDSA-N 0 0 440.135 4.361 1 0 IIAFRN COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21 ZINC000004238346 562942842 /nfs/dbraw/zinc/94/28/42/562942842.db2.gz HEGGDNXVIUUHEP-UHFFFAOYSA-N 0 0 426.835 4.085 1 0 IIAFRN CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 ZINC000004435673 562943309 /nfs/dbraw/zinc/94/33/09/562943309.db2.gz SLYGAXINEPKSRV-UHFFFAOYSA-N 0 0 438.471 4.220 3 0 IIAFRN CC[C@@H]1CN(C(=O)c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C(=O)[C@@H]1CC(=O)OC ZINC000005849635 562945164 /nfs/dbraw/zinc/94/51/64/562945164.db2.gz LQPFWHUHISWTOT-ODOSVJCGSA-N 0 0 432.520 4.010 1 0 IIAFRN COc1ccc2cc(CNCc3ccccc3Cl)c(N3CCC[C@@H](CO)C3)nc2c1 ZINC000012047728 562980499 /nfs/dbraw/zinc/98/04/99/562980499.db2.gz QZKOKTKYEMKUPK-QGZVFWFLSA-N 0 0 425.960 4.395 1 0 IIAFRN NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1ccc2ccccc2c1 ZINC000013441402 562986279 /nfs/dbraw/zinc/98/62/79/562986279.db2.gz PMFBLJXNSAHZSG-DSDNZOFKSA-N 0 0 448.522 4.406 1 0 IIAFRN CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(SC)cc3)cc2)CC1 ZINC000013444711 562986808 /nfs/dbraw/zinc/98/68/08/562986808.db2.gz WIVVHNDNAXIGIV-UHFFFAOYSA-N 0 0 442.581 4.183 1 0 IIAFRN Cc1cn(C/C=C/COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O ZINC000013491290 562990347 /nfs/dbraw/zinc/99/03/47/562990347.db2.gz BHMZJUVAVWRNLN-VAWYXSNFSA-N 0 0 438.527 4.410 1 0 IIAFRN O=C(N[C@H]1Cc2ccccc2N(Cc2ccccn2)C1=O)c1cc2cc(Cl)ccc2[nH]1 ZINC000013587928 562995807 /nfs/dbraw/zinc/99/58/07/562995807.db2.gz RWBPBDNBISBDEB-NRFANRHFSA-N 0 0 430.895 4.104 1 0 IIAFRN O=C(N[C@H](NC(=S)Nc1cccnc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 ZINC000013588816 562996115 /nfs/dbraw/zinc/99/61/15/562996115.db2.gz NGYTUKPJYXGBDF-CYBMUJFWSA-N 0 0 438.167 4.148 1 0 IIAFRN COc1cc2c(cc1O)CC[C@H]1[C@@H]3C[C@H](CC(=O)NCc4cccnc4)C(=O)[C@@]3(C)CC[C@H]21 ZINC000013642575 562998548 /nfs/dbraw/zinc/99/85/48/562998548.db2.gz SEFSTFXIUCRDPX-BUFXODKQSA-N 0 0 448.563 4.154 1 0 IIAFRN COc1cc2c(cc1O)CC[C@H]1[C@@H]3C[C@@H](CC(=O)NCc4cccnc4)C(=O)[C@@]3(C)CC[C@H]21 ZINC000013642573 562998566 /nfs/dbraw/zinc/99/85/66/562998566.db2.gz SEFSTFXIUCRDPX-NGSOKVAFSA-N 0 0 448.563 4.154 1 0 IIAFRN COc1cc(NC(=O)c2ccnc(N)c2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000013682514 563000950 /nfs/dbraw/zinc/00/09/50/563000950.db2.gz RDZJISXYOIRMMX-UHFFFAOYSA-N 0 0 430.386 4.196 3 0 IIAFRN CCOC(=O)C[C@@](C)(O)C[C@H](O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 ZINC000013730513 563001813 /nfs/dbraw/zinc/00/18/13/563001813.db2.gz RCXLOTKQLBBQSE-CYFREDJKSA-N 0 0 440.565 4.291 1 0 IIAFRN COc1ccc2c(C(=O)[C@@H]3CS[C@@H](c4cccnc4)N3)cn(C(=O)OC(C)(C)C)c2c1 ZINC000013737555 563002561 /nfs/dbraw/zinc/00/25/61/563002561.db2.gz MOKQUZDOINUGOC-RXVVDRJESA-N 0 0 439.537 4.415 1 0 IIAFRN CC[C@@H](C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O ZINC000013738178 563002747 /nfs/dbraw/zinc/00/27/47/563002747.db2.gz BPLRTQBUAKRGNY-LLVKDONJSA-N 0 0 442.320 4.466 1 0 IIAFRN COc1ccc([C@@]2(O)OC(=O)C(c3cc(OC)cc(OC)c3)=C2Cc2ccccc2)cc1 ZINC000013761543 563005166 /nfs/dbraw/zinc/00/51/66/563005166.db2.gz ZOSIIZNBOBYSGU-AREMUKBSSA-N 0 0 432.472 4.111 1 0 IIAFRN CCOC(=O)OC[C@H]1Cc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 ZINC000013825456 563010407 /nfs/dbraw/zinc/01/04/07/563010407.db2.gz GJDFITGUYGAUEY-CQSZACIVSA-N 0 0 446.521 4.274 1 0 IIAFRN CCCC[C@@H]1CCCO[C@@](C(=O)NCc2ccc(S(C)(=O)=O)cc2)(C(F)(F)F)C1 ZINC000013829020 563010884 /nfs/dbraw/zinc/01/08/84/563010884.db2.gz NDHHQHSGARMBLZ-BEFAXECRSA-N 0 0 435.508 4.014 1 0 IIAFRN CCCCc1nn(C2CCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832675 563011435 /nfs/dbraw/zinc/01/14/35/563011435.db2.gz QIXCWNRRLORUTR-UHFFFAOYSA-N 0 0 443.555 4.398 1 0 IIAFRN NC(=[NH2+])c1ccc2scc([C@H](Cc3ccccc3)C(=O)N[C@H]3CCCC[C@H]3C(=O)[O-])c2c1 ZINC000014951069 563015685 /nfs/dbraw/zinc/01/56/85/563015685.db2.gz QSCIZBQDANXSKY-LMNJBCLMSA-N 0 0 449.576 4.271 1 0 IIAFRN C[C@@](O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F ZINC000014976840 563017099 /nfs/dbraw/zinc/01/70/99/563017099.db2.gz DKJFEFWRUFUJLQ-OAHLLOKOSA-N 0 0 427.366 4.214 1 0 IIAFRN CCCCOc1ccc(S(=O)(=O)N(CCc2ccccc2F)Cc2[nH]cnc2C)cc1 ZINC000026270397 563030466 /nfs/dbraw/zinc/03/04/66/563030466.db2.gz CQEINUHJZFZWRS-UHFFFAOYSA-N 0 0 445.560 4.470 1 0 IIAFRN Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccc(N(C)C)cc4)cc3)cc2N)cc1 ZINC000026378776 563031277 /nfs/dbraw/zinc/03/12/77/563031277.db2.gz JFBFUYOBEDNFGP-UHFFFAOYSA-N 0 0 447.564 4.297 1 0 IIAFRN CCOc1cc2c(cc1OC(C)=O)CC(=O)C[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@H]21 ZINC000026490698 563032454 /nfs/dbraw/zinc/03/24/54/563032454.db2.gz HGZOAMZNFYSFAH-CBLWVLEBSA-N 0 0 428.525 4.368 1 0 IIAFRN c1nn(-c2ccccc2)c2ncnc(N3CCN([C@H](c4ccccc4)c4ccncc4)CC3)c12 ZINC000026506502 563033013 /nfs/dbraw/zinc/03/30/13/563033013.db2.gz NCLZFCSVWJXRJC-RUZDIDTESA-N 0 0 447.546 4.122 1 0 IIAFRN COC(=O)c1ccc(CN2N=C(c3ccc(OC)c(OC)c3)[C@H]3CCCC[C@@H]3C2=O)cc1 ZINC000026574435 563033526 /nfs/dbraw/zinc/03/35/26/563033526.db2.gz KPHBKZYONHHTQY-PMACEKPBSA-N 0 0 436.508 4.043 1 0 IIAFRN O=C1CCCN1CCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026670828 563035397 /nfs/dbraw/zinc/03/53/97/563035397.db2.gz YWYGXPHDDJVFRM-UPVQGACJSA-N 0 0 441.978 4.296 1 0 IIAFRN CC(C)c1nc2nc(N3CCC4(CC3)OCCO4)nc(Nc3ccc(Cl)cc3)c2[nH]1 ZINC000026725217 563035704 /nfs/dbraw/zinc/03/57/04/563035704.db2.gz ZYBGJEKGOZDOOD-UHFFFAOYSA-N 0 0 428.924 4.217 1 0 IIAFRN Cc1ccc(CC[C@@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)cc1 ZINC000026827013 563037126 /nfs/dbraw/zinc/03/71/26/563037126.db2.gz QUUNZYPWVVSZBV-HZIMYWGBSA-N 0 0 444.612 4.271 1 0 IIAFRN O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1Cc1c3ccccc3[nH]c1[C@@H]2C1CCCCC1 ZINC000026946525 563038056 /nfs/dbraw/zinc/03/80/56/563038056.db2.gz BLOLFTVBCGZNLB-LSQMVHIFSA-N 0 0 427.548 4.284 1 0 IIAFRN COc1ccc(CS[C@@H]2CC(=O)O[C@@H](C)CCC/C=C/[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1 ZINC000027309843 563041259 /nfs/dbraw/zinc/04/12/59/563041259.db2.gz ZRNAFRGYJDHEFT-DADGVEKRSA-N 0 0 434.598 4.107 1 0 IIAFRN O=C(Nc1cccnc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027330672 563041737 /nfs/dbraw/zinc/04/17/37/563041737.db2.gz UYAWMLCIDQNGSJ-HSZRJFAPSA-N 0 0 433.943 4.168 1 0 IIAFRN COc1ccc(CCn2c(=O)c3ccccc3nc2-c2ccc(N(C)C)cc2)cc1OC ZINC000027656637 563045328 /nfs/dbraw/zinc/04/53/28/563045328.db2.gz PGOXZGPUTFMGHP-UHFFFAOYSA-N 0 0 429.520 4.389 1 0 IIAFRN CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC)[C@H]1c1c(F)cccc1Cl ZINC000027719204 563045723 /nfs/dbraw/zinc/04/57/23/563045723.db2.gz ZLOFFYZZVPTXOI-PMIVHWTLSA-N 0 0 433.867 4.167 1 0 IIAFRN C[C@@H](C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 ZINC000027988743 563048884 /nfs/dbraw/zinc/04/88/84/563048884.db2.gz LHCCKAKNHQFTRO-IQGLISFBSA-N 0 0 446.982 4.266 1 0 IIAFRN C[C@H](C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 ZINC000027988750 563048907 /nfs/dbraw/zinc/04/89/07/563048907.db2.gz LHCCKAKNHQFTRO-AVRWGWEMSA-N 0 0 446.982 4.266 1 0 IIAFRN CN(C(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 ZINC000027991918 563048967 /nfs/dbraw/zinc/04/89/67/563048967.db2.gz DIKKNRCBPSWRFQ-DEOSSOPVSA-N 0 0 447.970 4.192 1 0 IIAFRN CC[C@H](C)[C@H](NC(=O)n1nnc2ccccc21)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000028116863 563050940 /nfs/dbraw/zinc/05/09/40/563050940.db2.gz OWQMYCARXPIMJN-MBSDFSHPSA-N 0 0 441.535 4.310 1 0 IIAFRN O[C@]1(c2cccc(COc3ccc4c(cncc4-c4ccoc4)c3)n2)C[C@@H]2OC[C@H](C1)O2 ZINC000028252842 563052252 /nfs/dbraw/zinc/05/22/52/563052252.db2.gz PWOBQFFALARCEM-AMDXRBSFSA-N 0 0 430.460 4.192 1 0 IIAFRN O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCOCC1)Nc1ccc2cccnc2c1 ZINC000028520530 563055920 /nfs/dbraw/zinc/05/59/20/563055920.db2.gz XCVQPMMHCHOHBL-VMPITWQZSA-N 0 0 428.414 4.137 1 0 IIAFRN COc1cc(Nc2ncccc2-c2nc(Nc3ccc(N(C)C)cc3)n[nH]2)cc(OC)c1 ZINC000028529895 563057450 /nfs/dbraw/zinc/05/74/50/563057450.db2.gz LDFIGCMSRACCEP-UHFFFAOYSA-N 0 0 431.500 4.437 1 0 IIAFRN CCOC(=O)[C@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)NC(C)=O ZINC000028708242 563062201 /nfs/dbraw/zinc/06/22/01/563062201.db2.gz NUOJNQABPUSOIR-DEOSSOPVSA-N 0 0 444.531 4.484 1 0 IIAFRN COc1c(NC(=O)c2cc3ccccc3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000028710594 563062555 /nfs/dbraw/zinc/06/25/55/563062555.db2.gz JFBYBNMZKHCUGP-UHFFFAOYSA-N 0 0 429.542 4.108 1 0 IIAFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1O ZINC000028712816 563062978 /nfs/dbraw/zinc/06/29/78/563062978.db2.gz LSBMTUQUNMDFLB-QFIPXVFZSA-N 0 0 443.503 4.066 1 0 IIAFRN CCc1nc(Oc2cc(C)ccn2)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCO ZINC000028956457 563070324 /nfs/dbraw/zinc/07/03/24/563070324.db2.gz GCBNYKFTHPFEKE-JTHBVZDNSA-N 0 0 434.540 4.184 1 0 IIAFRN CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1ccc(OC)c(OC)c1)CCCCC3 ZINC000028968743 563071159 /nfs/dbraw/zinc/07/11/59/563071159.db2.gz NIYBNENPLJFRIF-NRFANRHFSA-N 0 0 438.524 4.311 1 0 IIAFRN CC(C)(C)c1ccc(S(=O)(=O)N2CCCN(c3ncccc3C(F)(F)F)CC2)cc1 ZINC000029046063 563072607 /nfs/dbraw/zinc/07/26/07/563072607.db2.gz ANTFYLRHYKKIKQ-UHFFFAOYSA-N 0 0 441.519 4.299 1 0 IIAFRN O=Cc1ccc(-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 ZINC000029047495 563072739 /nfs/dbraw/zinc/07/27/39/563072739.db2.gz OYLMWOTWWNLJDR-DEOSSOPVSA-N 0 0 435.430 4.003 1 0 IIAFRN CN(Cc1ccccc1)C(=O)Cn1c2ccccc2n(CC(=O)c2ccc(Cl)cc2)c1=N ZINC000029125686 563074491 /nfs/dbraw/zinc/07/44/91/563074491.db2.gz FYFTZNIWPJWBCG-UHFFFAOYSA-N 0 0 446.938 4.117 1 0 IIAFRN CCSc1ccc2c(cc1=O)[C@@H](NC(=O)OC)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000029232301 563077017 /nfs/dbraw/zinc/07/70/17/563077017.db2.gz JFUMMHWZVBSGRC-INIZCTEOSA-N 0 0 445.537 4.195 1 0 IIAFRN O=C(c1ccccc1)N1N=C2/C(=C/c3ccccc3)CS(=O)(=O)C[C@H]2[C@@H]1c1ccccc1 ZINC000029306598 563077407 /nfs/dbraw/zinc/07/74/07/563077407.db2.gz SCHRIFNYOTXTFU-JZNMJIMTSA-N 0 0 442.540 4.368 1 0 IIAFRN COc1ccc(N2CC(c3ccc(S(C)(=O)=O)cc3)=C(c3ccc(F)cc3)C2=O)cc1 ZINC000029466696 563080370 /nfs/dbraw/zinc/08/03/70/563080370.db2.gz BPEWTNBEERMQHK-UHFFFAOYSA-N 0 0 437.492 4.195 1 0 IIAFRN CC1=C(CC[NH+](C)C)c2cc([N-]S(=O)(=O)c3c(Cl)nc4sccn43)ccc2C1 ZINC000035261422 563089679 /nfs/dbraw/zinc/08/96/79/563089679.db2.gz SLAAJLIHBBZSNF-UHFFFAOYSA-N 0 0 436.990 4.131 1 0 IIAFRN CC(=O)Nc1nc(C)c(C2CCN(c3ncncc3-c3ccc(F)c(Cl)c3)CC2)[nH]1 ZINC000036176423 563091512 /nfs/dbraw/zinc/09/15/12/563091512.db2.gz AMBWABMRDGBHOI-UHFFFAOYSA-N 0 0 428.899 4.310 1 0 IIAFRN COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc32)C1)S(=O)(=O)c1ccc(F)cc1 ZINC000036426383 563095207 /nfs/dbraw/zinc/09/52/07/563095207.db2.gz BUJFSGHBPYJFOP-DMZKTXOQSA-N 0 0 449.931 4.471 1 0 IIAFRN Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCOCC2)cc1 ZINC000038226045 563097102 /nfs/dbraw/zinc/09/71/02/563097102.db2.gz ADHCEOHLWFBYCU-UHFFFAOYSA-N 0 0 432.499 4.328 1 0 IIAFRN CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(NCc2ccc(-c3ccncc3)cc2)n1 ZINC000040393083 563100086 /nfs/dbraw/zinc/10/00/86/563100086.db2.gz UQRBOMYWGJFNEB-HXUWFJFHSA-N 0 0 431.544 4.264 1 0 IIAFRN Cn1c2ccccc2c(Br)c1C(=O)N1CCN(Cc2ccc(F)cc2)CC1 ZINC000040409543 563101630 /nfs/dbraw/zinc/10/16/30/563101630.db2.gz XOXBLPOHPNDBOF-UHFFFAOYSA-N 0 0 430.321 4.038 1 0 IIAFRN CCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1C[C@@H](O)COc1ccc(Cl)cc1 ZINC000040762307 563106255 /nfs/dbraw/zinc/10/62/55/563106255.db2.gz DLCWIEGIXPEEBJ-QGZVFWFLSA-N 0 0 435.307 4.474 1 0 IIAFRN CP(C)(=O)c1ccc(Nc2ncnc3c2ncn3C=Cc2cccc3n[nH]cc32)cc1 ZINC000040836048 563107253 /nfs/dbraw/zinc/10/72/53/563107253.db2.gz IWGIXRMJMSKLGP-ZHACJKMWSA-N 0 0 429.424 4.322 1 0 IIAFRN CC(C)Oc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3ccc(N)cc3)cc2)ccc1C(=O)[O-] ZINC000040891802 563109906 /nfs/dbraw/zinc/10/99/06/563109906.db2.gz AUGGMUVNPWIEHR-DEOSSOPVSA-N 0 0 434.536 4.287 1 0 IIAFRN Cc1nc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)c[nH]1 ZINC000040937212 563112923 /nfs/dbraw/zinc/11/29/23/563112923.db2.gz PNKHHDSSKRXTIC-UHFFFAOYSA-N 0 0 445.972 4.095 1 0 IIAFRN O=c1[nH]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccccc1)[C@H]2c1ccccc1 ZINC000040953097 563114193 /nfs/dbraw/zinc/11/41/93/563114193.db2.gz SCDFPLSRRWVXQF-LJQANCHMSA-N 0 0 433.471 4.153 1 0 IIAFRN CCOc1c2c(c(-c3cc(OC)c(OC)c(OC)c3)c3cc4c(cc31)OCO4)C(=O)OC2 ZINC000042889174 563116008 /nfs/dbraw/zinc/11/60/08/563116008.db2.gz MMYUUVSCGGNCOM-UHFFFAOYSA-N 0 0 438.432 4.330 1 0 IIAFRN COc1ncc(Br)cc1CN1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1 ZINC000043079040 563118446 /nfs/dbraw/zinc/11/84/46/563118446.db2.gz QXGDVJULCFZZPW-UHFFFAOYSA-N 0 0 433.394 4.315 1 0 IIAFRN C[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)C2=C3C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO ZINC000044386909 563121955 /nfs/dbraw/zinc/12/19/55/563121955.db2.gz XQTXVLLXJKFKLD-WOLYPHOOSA-N 0 0 446.672 4.469 1 0 IIAFRN C[C@H]1CN(c2ccc(C(=O)NCC3CC3)cc2NC(=O)OCc2ccccc2)C[C@H](C)O1 ZINC000045167989 563122443 /nfs/dbraw/zinc/12/24/43/563122443.db2.gz HNUYHIFUZABYAN-ROUUACIJSA-N 0 0 437.540 4.189 1 0 IIAFRN CC(C)c1sc(N2CCN(C)CC2)nc1C(=O)Nc1ccc(F)cc1C(F)(F)F ZINC000045188520 563123159 /nfs/dbraw/zinc/12/31/59/563123159.db2.gz CNMZIXJOGDMBQE-UHFFFAOYSA-N 0 0 430.471 4.429 1 0 IIAFRN CN1CCN(CC(=O)Nc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)CC1 ZINC000045189090 563123182 /nfs/dbraw/zinc/12/31/82/563123182.db2.gz DJGNDZKQFVELKR-UHFFFAOYSA-N 0 0 425.536 4.083 1 0 IIAFRN CCOC(=O)c1nocc1C(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1 ZINC000045253172 563126810 /nfs/dbraw/zinc/12/68/10/563126810.db2.gz BCTDBMGJBMEKAQ-LJQANCHMSA-N 0 0 436.512 4.142 1 0 IIAFRN Cn1cc2c(n1)nc(NC(=O)C(c1ccccc1)c1ccccc1)n1nc(-c3ccco3)nc21 ZINC000045298464 563128876 /nfs/dbraw/zinc/12/88/76/563128876.db2.gz ZIPKODOOTJSIEO-UHFFFAOYSA-N 0 0 449.474 4.042 1 0 IIAFRN Cc1cc(N[C@@H](CC(C)C)C(=O)NC2CCCC2)nc(NCCc2ccc(F)cc2)[nH+]1 ZINC000045325156 563130995 /nfs/dbraw/zinc/13/09/95/563130995.db2.gz MQGVAXCDQQSYHF-NRFANRHFSA-N 0 0 427.568 4.464 1 0 IIAFRN O=C(CCc1ccccc1)N1CCc2c3ccccc3[nH]c2[C@H]1COC(=O)N1CCCC1 ZINC000045339850 563131897 /nfs/dbraw/zinc/13/18/97/563131897.db2.gz KPZUWVSPYHLSFM-HSZRJFAPSA-N 0 0 431.536 4.459 1 0 IIAFRN CNC(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000045349740 563132175 /nfs/dbraw/zinc/13/21/75/563132175.db2.gz JSELRXBBTMAUEO-UHFFFAOYSA-N 0 0 436.339 4.106 1 0 IIAFRN Cn1c2ccc(F)cc2nc1CN1CCN(c2nc(Cl)ccc2C(F)(F)F)CC1 ZINC000045389499 563133979 /nfs/dbraw/zinc/13/39/79/563133979.db2.gz XNHMKZFHSKOQKR-UHFFFAOYSA-N 0 0 427.833 4.102 1 0 IIAFRN Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1Cc1ccc(C(=O)N(C)C)cc1 ZINC000049018220 563135496 /nfs/dbraw/zinc/13/54/96/563135496.db2.gz SNHKGZCRUXCSTA-UHFFFAOYSA-N 0 0 446.881 4.417 1 0 IIAFRN O=C(Nc1ccc(F)nc1)C1=C(c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)CCC1 ZINC000058591034 563145533 /nfs/dbraw/zinc/14/55/33/563145533.db2.gz QNHVQEHQTFEODG-UHFFFAOYSA-N 0 0 444.474 4.184 1 0 IIAFRN CC[C@H](C)[C@H](NC(=O)N1CCC2(CN(C3CC3)[C@@H]2c2ccc(Cl)cc2)CC1)C(=O)OC ZINC000058602775 563145784 /nfs/dbraw/zinc/14/57/84/563145784.db2.gz RRMBVPYTHPGHKL-ORYQWCPZSA-N 0 0 448.007 4.239 1 0 IIAFRN CCC[C@H]1CN(Cc2cccnc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1 ZINC000061923258 563149501 /nfs/dbraw/zinc/14/95/01/563149501.db2.gz ZTZQJSHNMZMNTG-QFBILLFUSA-N 0 0 430.346 4.248 3 0 IIAFRN COc1ccc([C@H]2CN(c3ccc(OC)cc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 ZINC000061923638 563149566 /nfs/dbraw/zinc/14/95/66/563149566.db2.gz NBXACKZGYDEXCU-DNQXCXABSA-N 0 0 430.504 4.479 3 0 IIAFRN C[C@@]1(C(=O)Nc2cccc(C(F)(F)F)c2)Cc2c(nccc2-c2cccc(C(N)=O)c2)O1 ZINC000061926174 563149879 /nfs/dbraw/zinc/14/98/79/563149879.db2.gz DOPJNLKDVZDZRF-QFIPXVFZSA-N 0 0 441.409 4.199 3 0 IIAFRN C[C@@H](NC(=O)Cn1cnc2c1ncnc2NCc1ccccc1)c1cccc2ccccc21 ZINC000061945241 563151165 /nfs/dbraw/zinc/15/11/65/563151165.db2.gz NWFLCTPHXRGOAS-GOSISDBHSA-N 0 0 436.519 4.469 3 0 IIAFRN COc1ccc([C@@H]2CC(c3cccc(Cl)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000061958724 563151915 /nfs/dbraw/zinc/15/19/15/563151915.db2.gz NJQOTQOHFDBQLJ-QFIPXVFZSA-N 0 0 441.940 4.352 3 0 IIAFRN COc1ccc([C@H]2CC(c3cccc(Cl)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000061958727 563151921 /nfs/dbraw/zinc/15/19/21/563151921.db2.gz NJQOTQOHFDBQLJ-JOCHJYFZSA-N 0 0 441.940 4.352 3 0 IIAFRN COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F ZINC000064415759 563152903 /nfs/dbraw/zinc/15/29/03/563152903.db2.gz YXQHFQSWIAZVFJ-FQEVSTJZSA-N 0 0 426.410 4.153 1 0 IIAFRN O=c1c2ccccc2c(Cc2nnc(-c3ccsc3)o2)nn1Cc1ccc(Cl)nc1 ZINC000064436259 563152966 /nfs/dbraw/zinc/15/29/66/563152966.db2.gz DPVUEAMUOADOMH-UHFFFAOYSA-N 0 0 435.896 4.196 1 0 IIAFRN COc1ccc([C@@H]2[C@@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O ZINC000066258915 563160394 /nfs/dbraw/zinc/16/03/94/563160394.db2.gz UKXDXZLFLKMLGW-DHIUTWEWSA-N 0 0 435.476 4.298 1 0 IIAFRN COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)NC(=N)c3c2cccc3F)nc1C ZINC000068205983 563161270 /nfs/dbraw/zinc/16/12/70/563161270.db2.gz DJUIWDIVXGOXBA-AREMUKBSSA-N 0 0 439.494 4.314 1 0 IIAFRN COc1ccc(CCc2cn(Cc3ccccc3)c3nc(N)nc(C)c23)c(OC)c1OC ZINC000072175705 563165532 /nfs/dbraw/zinc/16/55/32/563165532.db2.gz SYSOOGNXOIZVRB-UHFFFAOYSA-N 0 0 432.524 4.181 1 0 IIAFRN CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2ccc(F)c(C)c2)cc1 ZINC000072178406 563166213 /nfs/dbraw/zinc/16/62/13/563166213.db2.gz CIWLCDXZZVYGQS-LJQANCHMSA-N 0 0 442.516 4.134 1 0 IIAFRN C[C@H](C(=O)NCc1ccc(-c2ccccc2)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000073240458 563171235 /nfs/dbraw/zinc/17/12/35/563171235.db2.gz BBXCMDOREOIVNU-INIZCTEOSA-N 0 0 426.513 4.284 1 0 IIAFRN COc1ccccc1N1CCN(C[C@H]2COC(c3ccccc3)(c3ccccc3)O2)CC1 ZINC000073273991 563171557 /nfs/dbraw/zinc/17/15/57/563171557.db2.gz NVQUZQNWBJQXMB-DEOSSOPVSA-N 0 0 430.548 4.134 1 0 IIAFRN CCn1cccc1[C@@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F ZINC000084605385 563174232 /nfs/dbraw/zinc/17/42/32/563174232.db2.gz KDHMKVRUMJIINJ-FQEVSTJZSA-N 0 0 438.471 4.131 1 0 IIAFRN O=C(/C=C/C1CCCCC1)N[C@@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl ZINC000084672328 563175583 /nfs/dbraw/zinc/17/55/83/563175583.db2.gz GQQDYSOTWSQPNQ-FEAKQIBJSA-N 0 0 435.808 4.317 1 0 IIAFRN Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(OC(F)(F)F)cc3)co2)n1 ZINC000095575634 563185710 /nfs/dbraw/zinc/18/57/10/563185710.db2.gz DWTZTHUDSGESGU-UHFFFAOYSA-N 0 0 438.383 4.148 1 0 IIAFRN OCCc1cn(C[C@@H](OCc2ccc(F)cc2F)c2ccc(Cl)cc2Cl)nn1 ZINC000095575549 563185726 /nfs/dbraw/zinc/18/57/26/563185726.db2.gz DEQGEJXXRWAVTI-LJQANCHMSA-N 0 0 428.266 4.356 1 0 IIAFRN COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc(OC(C)=O)c(CC=C(C)C)c3O[C@@H]1CO2 ZINC000095580431 563187302 /nfs/dbraw/zinc/18/73/02/563187302.db2.gz PWNMXINHMGZPOC-PKTZIBPZSA-N 0 0 438.476 4.258 1 0 IIAFRN COc1cc(OC)c([C@H](CC(=O)N2CCC[C@@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000095582215 563187886 /nfs/dbraw/zinc/18/78/86/563187886.db2.gz MZOZONZZJSCTMH-VQIMIIECSA-N 0 0 441.524 4.222 1 0 IIAFRN O[C@@H](COc1ccc(Cl)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000095589858 563189833 /nfs/dbraw/zinc/18/98/33/563189833.db2.gz YJBMHZPKGPGZOZ-QGZVFWFLSA-N 0 0 429.775 4.204 1 0 IIAFRN CCOC(=O)[C@@]1(C(=O)Nc2cccc(Cl)c2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000095593211 563190617 /nfs/dbraw/zinc/19/06/17/563190617.db2.gz LTSCLHFEGPUQJH-AOMKIAJQSA-N 0 0 433.888 4.041 1 0 IIAFRN COc1cc(O)c([C@H](CC(=O)N2CCCCCCC2)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000095594188 563190917 /nfs/dbraw/zinc/19/09/17/563190917.db2.gz QPOVTVUZPZLLGK-LJQANCHMSA-N 0 0 441.524 4.453 1 0 IIAFRN COc1ccc2c(c1OC(=O)c1ccccc1)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4 ZINC000095594126 563190935 /nfs/dbraw/zinc/19/09/35/563190935.db2.gz CKRCAZQJQIFARK-NRFANRHFSA-N 0 0 429.472 4.299 1 0 IIAFRN Cc1cccc(C)c1-n1nnnc1[C@]1(C)CCC(=O)N1Cc1cccc(C(F)(F)F)c1 ZINC000095599957 563192496 /nfs/dbraw/zinc/19/24/96/563192496.db2.gz KPSMJOADVVGYJS-NRFANRHFSA-N 0 0 429.446 4.336 3 0 IIAFRN Cc1cccc(S(=O)(=O)N2CC[C@H]3[C@@H]2c2cc(C4=CCCCC4)ccc2N[C@H]3CO)c1 ZINC000095603739 563193586 /nfs/dbraw/zinc/19/35/86/563193586.db2.gz IAHOTLKAHQEIHC-IEZKXTBUSA-N 0 0 438.593 4.491 1 0 IIAFRN COc1ccc(-c2nnc(NC(=O)c3nc(C4CC4)ccc3Nc3cncnc3)s2)cc1 ZINC000096167413 563195127 /nfs/dbraw/zinc/19/51/27/563195127.db2.gz CWKAVZIBYDBFBW-UHFFFAOYSA-N 0 0 445.508 4.272 1 0 IIAFRN CCOC(=O)c1nc(N)sc1Sc1nc2ccc(C)cc2c(=O)n1-c1ccccc1 ZINC000096258063 563196498 /nfs/dbraw/zinc/19/64/98/563196498.db2.gz GIBWYSXPYVRGRQ-UHFFFAOYSA-N 0 0 438.534 4.061 1 0 IIAFRN C[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O ZINC000096178579 563196510 /nfs/dbraw/zinc/19/65/10/563196510.db2.gz JYHZBTNLTRKDMQ-HFJWLAOPSA-N 0 0 445.519 4.106 1 0 IIAFRN CCOC(=O)C1=N[C@]2(SC1)c1cc(Br)ccc1N(C1CCCCC1)C2=O ZINC000096909007 563197686 /nfs/dbraw/zinc/19/76/86/563197686.db2.gz QKWUMUROXFWNBZ-IBGZPJMESA-N 0 0 437.359 4.032 1 0 IIAFRN COc1cc2c(cc1OC)[C@@]1(Cc3ccccc3Br)OC(C)=CC(=O)N1CC2 ZINC000096935346 563199490 /nfs/dbraw/zinc/19/94/90/563199490.db2.gz YGALMOQVQFSPNJ-JOCHJYFZSA-N 0 0 444.325 4.181 1 0 IIAFRN O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(NC(=O)C2CCC2)cc1 ZINC000096940070 563200159 /nfs/dbraw/zinc/20/01/59/563200159.db2.gz ALKYXNDYUAXIMO-UHFFFAOYSA-N 0 0 445.548 4.465 1 0 IIAFRN CC(C)=CCc1c(=O)c2c(O)c(-c3ccc(O)cc3O)coc-2c2c1OC(C)(C)[C@H](O)C2 ZINC000014618660 291379279 /nfs/dbraw/zinc/37/92/79/291379279.db2.gz VQBGDCHSWUNTQC-LJQANCHMSA-N 0 0 438.476 4.160 1 0 biogenic,in-vitro IIAFRN COc1cc(CCC(=O)C[C@@H](O)CCc2ccc(O)c(OC3CCCC3)c2)ccc1O ZINC000085632492 291382546 /nfs/dbraw/zinc/38/25/46/291382546.db2.gz UEDVELLBEWBTJF-FQEVSTJZSA-N 0 0 428.525 4.313 1 0 biogenic,in-vitro IIAFRN COc1ccc(OCc2cc(C(=O)NCCN3CCCc4ccccc43)no2)c(Cl)c1 ZINC000012319775 524971865 /nfs/dbraw/zinc/97/18/65/524971865.db2.gz XQFMJGQOZLEDTP-UHFFFAOYSA-N 0 0 441.915 4.098 3 0 IIAFRN COc1c(C2=COc3cc4c(cc3[C@H]2O)C[C@@H](O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2 ZINC000003979013 560192937 /nfs/dbraw/zinc/19/29/37/560192937.db2.gz SAULPBKVTBPTAH-DHIUTWEWSA-N 0 0 436.504 4.421 1 0 in-vitro IIAFRN CCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1 ZINC000001534668 562922468 /nfs/dbraw/zinc/92/24/68/562922468.db2.gz MIKRUZGZQMVMAG-UHFFFAOYSA-N 0 0 431.544 4.083 1 0 in-vivo IIAFRN CCOC(=O)c1sc2nc(SC)nc(Nc3ccc4c(c3)OCCCO4)c2c1N ZINC000001658808 562924113 /nfs/dbraw/zinc/92/41/13/562924113.db2.gz VSYTWBHYFFTCIQ-UHFFFAOYSA-N 0 0 432.527 4.077 1 0 IIAFRN O=C(CN1c2ccc(Cl)cc2C(c2ccccc2Cl)=NCC1=O)NCc1ccco1 ZINC000003055940 562932323 /nfs/dbraw/zinc/93/23/23/562932323.db2.gz NRQVVVSFGCSTQQ-UHFFFAOYSA-N 0 0 442.302 4.087 3 0 IIAFRN COCCN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccco2)[C@H]1c1c[nH]c2ccccc21 ZINC000004118870 562942212 /nfs/dbraw/zinc/94/22/12/562942212.db2.gz BXCVNEURBYDMOX-BJKOFHAPSA-N 0 0 443.503 4.004 3 0 IIAFRN COc1ccc2c(c1)c(N1CCCC1=O)c(C(=O)Nc1ccc(OC)c(Cl)c1)n2C ZINC000008592078 562952238 /nfs/dbraw/zinc/95/22/38/562952238.db2.gz OFUNYIABTXGDTG-UHFFFAOYSA-N 0 0 427.888 4.228 1 0 IIAFRN CCOC(=O)c1ccc(NC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)cc1 ZINC000008597983 562954111 /nfs/dbraw/zinc/95/41/11/562954111.db2.gz SLKUYGQGVIOASE-UHFFFAOYSA-N 0 0 445.475 4.316 1 0 IIAFRN CCn1nc(C)c2c1n([C@@H](C)C(=O)NCc1ccccc1OC)c(=O)cc2-c1ccccc1 ZINC000008605324 562956678 /nfs/dbraw/zinc/95/66/78/562956678.db2.gz JMBYGABGBVKOIX-SFHVURJKSA-N 0 0 444.535 4.079 1 0 IIAFRN CCn1nc(C)c2c1n([C@H](C)C(=O)NCc1cccc(OC)c1)c(=O)cc2-c1ccccc1 ZINC000008605329 562956698 /nfs/dbraw/zinc/95/66/98/562956698.db2.gz MLHMMEGKFPWOSY-GOSISDBHSA-N 0 0 444.535 4.079 1 0 IIAFRN CCOC(=O)[C@H]1CCCN(C(=O)c2cc(Nc3ccc(OC)cc3)nc3ccccc32)C1 ZINC000008665030 562960438 /nfs/dbraw/zinc/96/04/38/562960438.db2.gz CXHSQLAKNRISGA-KRWDZBQOSA-N 0 0 433.508 4.402 3 0 IIAFRN O=C(NCc1ccccn1)c1ccc(OC2CCN(Cc3ccc(F)cc3F)CC2)cc1 ZINC000011664892 562978920 /nfs/dbraw/zinc/97/89/20/562978920.db2.gz DWSKKCADGUGTGQ-UHFFFAOYSA-N 0 0 437.490 4.333 3 0 IIAFRN CCCCc1nc2cc[nH]c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000011687721 562979199 /nfs/dbraw/zinc/97/91/99/562979199.db2.gz XUZIAARJXWYAQV-UHFFFAOYSA-N 0 0 425.496 4.375 1 0 IIAFRN Cn1ccnc1[C@@H]1CCCCN1C(=O)CN1Cc2ccccc2O[C@H](c2ccccc2F)C1 ZINC000012128727 562980859 /nfs/dbraw/zinc/98/08/59/562980859.db2.gz BATCEDCAJFGOCP-UPVQGACJSA-N 0 0 448.542 4.249 1 0 IIAFRN COc1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)NCc2ccncc2)cc1 ZINC000012355204 562981333 /nfs/dbraw/zinc/98/13/33/562981333.db2.gz PDHGOPVHZSWSKJ-UHFFFAOYSA-N 0 0 425.448 4.013 1 0 IIAFRN O=C(NC1CCCC1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)c1csnn1 ZINC000012638091 562982885 /nfs/dbraw/zinc/98/28/85/562982885.db2.gz RDAWAZRTICDQPB-NRFANRHFSA-N 0 0 438.528 4.120 3 0 IIAFRN O=C(NC1CCCC1)[C@H](c1ccncc1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 ZINC000012870502 562983308 /nfs/dbraw/zinc/98/33/08/562983308.db2.gz IBZZLBNRJHFDHX-IBGZPJMESA-N 0 0 441.944 4.033 3 0 IIAFRN CCC(C)(C)NC(=O)[C@@H](c1sccc1C)N(Cc1ccco1)C(=O)c1csnn1 ZINC000012874514 562983368 /nfs/dbraw/zinc/98/33/68/562983368.db2.gz OKPGWYHAXVTIGW-MRXNPFEDSA-N 0 0 432.571 4.190 3 0 IIAFRN O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1)c1cnc2ccccc2c1 ZINC000013447094 562986996 /nfs/dbraw/zinc/98/69/96/562986996.db2.gz UOKGBYPOUSZWRS-AREMUKBSSA-N 0 0 448.526 4.374 1 0 IIAFRN O=c1n(CCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)nc2n1CCCCC2 ZINC000013447913 562987151 /nfs/dbraw/zinc/98/71/51/562987151.db2.gz ULMLQQIXYMUQNH-UHFFFAOYSA-N 0 0 428.580 4.369 1 0 IIAFRN CC[C@H](C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1 ZINC000013449380 562987213 /nfs/dbraw/zinc/98/72/13/562987213.db2.gz CERMMWURJWEJSR-NRFANRHFSA-N 0 0 438.616 4.037 1 0 IIAFRN Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O ZINC000013491288 562990389 /nfs/dbraw/zinc/99/03/89/562990389.db2.gz BHMZJUVAVWRNLN-QXMHVHEDSA-N 0 0 438.527 4.410 1 0 in-vivo IIAFRN COC(=O)c1ccc(NC[C@H](O)COc2ccccc2C(=O)CCc2ccccc2)cc1 ZINC000013529354 562991975 /nfs/dbraw/zinc/99/19/75/562991975.db2.gz VBNFKJNDCWHXKO-QFIPXVFZSA-N 0 0 433.504 4.141 1 0 IIAFRN COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1 ZINC000013556905 562993231 /nfs/dbraw/zinc/99/32/31/562993231.db2.gz MWCWNEWLVWIYOH-UHFFFAOYSA-N 0 0 448.542 4.007 1 0 IIAFRN O=C([O-])C1CC[NH+](CCCOc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1 ZINC000013588770 562996053 /nfs/dbraw/zinc/99/60/53/562996053.db2.gz UMILXTHDUASSHT-UHFFFAOYSA-N 0 0 445.519 4.242 1 0 IIAFRN CN(C(=O)/C=C/c1ccc(O)cc1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1 ZINC000013650007 562999013 /nfs/dbraw/zinc/99/90/13/562999013.db2.gz ORJLDDLPUGQMSW-LICLKQGHSA-N 0 0 428.554 4.070 1 0 IIAFRN C[C@H](CNc1cccc(-c2ncccc2C(=O)[O-])c1)[NH2+]C[C@H](O)c1cccc(Cl)c1 ZINC000013686468 563001238 /nfs/dbraw/zinc/00/12/38/563001238.db2.gz DKQAXJMPOURSQQ-VFNWGFHPSA-N 0 0 425.916 4.224 1 0 IIAFRN CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)CSc1ccccc1C(=O)NC(C)(C)C ZINC000013756934 563004521 /nfs/dbraw/zinc/00/45/21/563004521.db2.gz XXMWJVHFFWXJGR-GOSISDBHSA-N 0 0 442.625 4.439 1 0 IIAFRN COc1ccc([C@@]2(O)OC(=O)C(c3ccc(OC)c(OC)c3)=C2Cc2ccccc2)cc1 ZINC000013761535 563005173 /nfs/dbraw/zinc/00/51/73/563005173.db2.gz LXPHVGHGSNLHAG-AREMUKBSSA-N 0 0 432.472 4.111 1 0 IIAFRN COc1ccc([C@]2(O)OC(=O)C(c3cc(OC)cc(OC)c3)=C2Cc2ccccc2)cc1 ZINC000013761544 563005193 /nfs/dbraw/zinc/00/51/93/563005193.db2.gz ZOSIIZNBOBYSGU-SANMLTNESA-N 0 0 432.472 4.111 1 0 IIAFRN COc1cc2c(c(OC)c1OC)-c1ccc(CC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000013826212 563010473 /nfs/dbraw/zinc/01/04/73/563010473.db2.gz PGCCHGWCEFQIRH-FQEVSTJZSA-N 0 0 425.525 4.062 1 0 IIAFRN CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1NC(N)=S ZINC000013832869 563011593 /nfs/dbraw/zinc/01/15/93/563011593.db2.gz CQTWJSKVMITABV-UHFFFAOYSA-N 0 0 444.568 4.001 1 0 IIAFRN CC(C)(C)c1ccc(CNC(=S)NC2(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 ZINC000014973341 563016611 /nfs/dbraw/zinc/01/66/11/563016611.db2.gz YYLVMGHNCVDXMB-UHFFFAOYSA-N 0 0 431.627 4.009 1 0 in-vitro IIAFRN CC(=O)OCCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c1ncnc2N ZINC000014974499 563016801 /nfs/dbraw/zinc/01/68/01/563016801.db2.gz XRLSELOFMXUXFD-UHFFFAOYSA-N 0 0 448.961 4.166 1 0 IIAFRN O=C(CCCN1CCN(CC[C@@H]2CCc3sccc3C2=O)CC1)c1ccc(F)cc1 ZINC000022032888 563025477 /nfs/dbraw/zinc/02/54/77/563025477.db2.gz AWPTVVFLXLCOBI-IBGZPJMESA-N 0 0 428.573 4.303 1 0 IIAFRN COc1ccc2[nH]c([S@@](=O)Cc3nccc(N4CCCCC4)c3Br)nc2c1 ZINC000026146989 563028919 /nfs/dbraw/zinc/02/89/19/563028919.db2.gz DDSMLGAVXJGVGA-HHHXNRCGSA-N 0 0 449.374 4.027 1 0 IIAFRN CC[C@@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O)CC(=O)OC)[C@H]21 ZINC000026383563 563031465 /nfs/dbraw/zinc/03/14/65/563031465.db2.gz TYBWDBSIVBOJJP-JYPLIVRTSA-N 0 0 436.589 4.092 1 0 IIAFRN CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(Cl)c1 ZINC000026657398 563034923 /nfs/dbraw/zinc/03/49/23/563034923.db2.gz QPWGDXHLUSHSIJ-INIZCTEOSA-N 0 0 449.743 4.152 1 0 IIAFRN O=C1c2ccccc2N(Cc2ccccc2Cl)S(=O)(=O)N1COCc1ccccc1 ZINC000026836922 563037391 /nfs/dbraw/zinc/03/73/91/563037391.db2.gz SKTKNMHSLQVKAL-UHFFFAOYSA-N 0 0 442.924 4.222 1 0 IIAFRN CCOC(=O)N1CCC(N2c3ccc(Cl)cc3C(c3ccccc3F)=NCC2=O)CC1 ZINC000027745189 563046615 /nfs/dbraw/zinc/04/66/15/563046615.db2.gz JBQCTYXDVWBWBL-UHFFFAOYSA-N 0 0 443.906 4.284 1 0 IIAFRN CCN(CCNC(=O)c1cc(Cl)c(N)cc1OC)Cc1ccc(Cl)cc1Cl ZINC000028234403 563051929 /nfs/dbraw/zinc/05/19/29/563051929.db2.gz LKEYXNFOBHBOGQ-UHFFFAOYSA-N 0 0 430.763 4.490 1 0 IIAFRN O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C[C@@H]2COc3ccc(Cl)cc3O2)CC1 ZINC000027897000 563048156 /nfs/dbraw/zinc/04/81/56/563048156.db2.gz NFJJJNQDZFIELJ-MRXNPFEDSA-N 0 0 434.323 4.113 1 0 IIAFRN CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)C(=O)C[C@@H]1SCCCO ZINC000028000043 563049109 /nfs/dbraw/zinc/04/91/09/563049109.db2.gz IPIGLEMNTQNVRJ-FKBIGIGPSA-N 0 0 440.646 4.463 1 0 IIAFRN O=C(NCc1ccccc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000028007137 563049454 /nfs/dbraw/zinc/04/94/54/563049454.db2.gz XCGOWLIBZVPJPR-RUZDIDTESA-N 0 0 446.982 4.450 1 0 IIAFRN CS(=O)(=O)c1ccc(N(CC2CCCC2)C(=O)Nc2nnc(C(F)(F)F)s2)cc1 ZINC000028131354 563051357 /nfs/dbraw/zinc/05/13/57/563051357.db2.gz HGENJHTZWKLAKQ-UHFFFAOYSA-N 0 0 448.492 4.189 1 0 IIAFRN Cc1cc(N2CCOCC2)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12 ZINC000028362046 563053466 /nfs/dbraw/zinc/05/34/66/563053466.db2.gz REDUAMKOTCJQNS-UHFFFAOYSA-N 0 0 445.441 4.416 1 0 IIAFRN COc1ccc(COC[C@@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(N)n4)n32)cc1 ZINC000028528258 563057190 /nfs/dbraw/zinc/05/71/90/563057190.db2.gz BKLYUVKUMMLBIJ-IBGZPJMESA-N 0 0 445.498 4.441 1 0 IIAFRN CN1C(=O)CSc2ccc([C@@H](Cn3ccnc3)OC(=O)c3ccc(Cl)cc3)cc21 ZINC000028530519 563057535 /nfs/dbraw/zinc/05/75/35/563057535.db2.gz KAVVAOMJOKJIGQ-GOSISDBHSA-N 0 0 427.913 4.203 1 0 IIAFRN COC(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F ZINC000028572564 563059551 /nfs/dbraw/zinc/05/95/51/563059551.db2.gz CSIZNYPDEUPVKZ-UHFFFAOYSA-N 0 0 427.366 4.478 1 0 IIAFRN CO[C@H]1c2c3c(cc(O)c2C(=O)c2c(O)cc(C)c(CC=C(C)C)c21)O[C@@H](C(C)(C)O)C3 ZINC000028638117 563059951 /nfs/dbraw/zinc/05/99/51/563059951.db2.gz XIQDGAKRANNCDI-KBMIEXCESA-N 0 0 438.520 4.270 1 0 IIAFRN CCc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2-c2ccc3nccnc3c2)n1 ZINC000028656343 563061464 /nfs/dbraw/zinc/06/14/64/563061464.db2.gz NFDNPZTYIYIFPB-UHFFFAOYSA-N 0 0 449.518 4.355 1 0 IIAFRN CCS(=O)(=O)N[C@H]1Cc2ccc(-c3cc4ccccc4n3C(=O)OC(C)(C)C)cc2C1 ZINC000028949658 563069399 /nfs/dbraw/zinc/06/93/99/563069399.db2.gz GUQBISCYWXXXQL-FQEVSTJZSA-N 0 0 440.565 4.498 1 0 IIAFRN CCS(=O)(=O)N[C@@H]1Cc2ccc(-c3cc4ccccc4n3C(=O)OC(C)(C)C)cc2C1 ZINC000028949657 563069418 /nfs/dbraw/zinc/06/94/18/563069418.db2.gz GUQBISCYWXXXQL-HXUWFJFHSA-N 0 0 440.565 4.498 1 0 IIAFRN CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3C[C@@H](C4=CCOC4=O)O[C@]3(C)CC[C@@H]2[C@]1(C)CO ZINC000028956210 563070240 /nfs/dbraw/zinc/07/02/40/563070240.db2.gz YZMGEFFHFZJEGF-VIFHFMNFSA-N 0 0 448.600 4.334 1 0 IIAFRN CC(C)(C)c1ccc([C@H]2CCO[P@@](=O)(COCCn3cnc4c3ncnc4N)O2)cc1 ZINC000028974275 563071329 /nfs/dbraw/zinc/07/13/29/563071329.db2.gz QOKTYMJRBYTWTA-INZIPBBXSA-N 0 0 445.460 4.051 1 0 IIAFRN NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2c[nH]c3cc(Cl)ccc32)cc1 ZINC000029060010 563073663 /nfs/dbraw/zinc/07/36/63/563073663.db2.gz OXJNPSXOCUYXDJ-MRXNPFEDSA-N 0 0 442.850 4.338 1 0 IIAFRN O=C(Cc1ccc(F)cc1)NCCCn1c2ccccc2c2c1[C@H]1CCCCN1CC2=O ZINC000029217242 563076732 /nfs/dbraw/zinc/07/67/32/563076732.db2.gz GPMTZNBAUSREKZ-JOCHJYFZSA-N 0 0 433.527 4.253 1 0 IIAFRN COc1cc(OC)c(CCC(=O)c2cc(OC)c(OC)c(OC)c2)cc1Br ZINC000029321264 563077816 /nfs/dbraw/zinc/07/78/16/563077816.db2.gz FAOBZURMNWCBCB-UHFFFAOYSA-N 0 0 439.302 4.308 1 0 IIAFRN COc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)c2ccc3ncccc3c2)cc1 ZINC000029406912 563079622 /nfs/dbraw/zinc/07/96/22/563079622.db2.gz HYGKWYCLJQKZAC-UHFFFAOYSA-N 0 0 434.473 4.263 1 0 IIAFRN CCOC(=O)C(C)(C)CCCCO[C@H](COCc1ccc(OC)cc1)Cn1ccnc1 ZINC000029481830 563081108 /nfs/dbraw/zinc/08/11/08/563081108.db2.gz OBSLRKBLZYDQFS-QFIPXVFZSA-N 0 0 432.561 4.253 1 0 IIAFRN Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3ccccn3)nn1)CC2 ZINC000029488313 563081502 /nfs/dbraw/zinc/08/15/02/563081502.db2.gz NJVYDCOGBBSARM-UHFFFAOYSA-N 0 0 429.402 4.372 1 0 IIAFRN COC(=O)C(C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OC ZINC000029566465 563082607 /nfs/dbraw/zinc/08/26/07/563082607.db2.gz XGLZEYNIINWSBM-UHFFFAOYSA-N 0 0 437.492 4.166 1 0 IIAFRN Cc1cc(COc2ncc(C(=O)N[C@@H]3CCCC[C@H]3O)cc2-c2ccc(Cl)cc2)on1 ZINC000036520873 563095799 /nfs/dbraw/zinc/09/57/99/563095799.db2.gz YQVCVIQDCQDHGW-NHCUHLMSSA-N 0 0 441.915 4.311 1 0 IIAFRN COC(=O)[C@H](Oc1ccc(F)cc1)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000039242732 563099009 /nfs/dbraw/zinc/09/90/09/563099009.db2.gz DMEQMTJESXYXBX-OAQYLSRUSA-N 0 0 430.453 4.315 1 0 IIAFRN Nn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cc(F)c(Cl)cc1Cl ZINC000040392337 563099924 /nfs/dbraw/zinc/09/99/24/563099924.db2.gz WEGMWKFRUATNOG-UHFFFAOYSA-N 0 0 446.722 4.489 1 0 IIAFRN Cc1ccc([C@H]2[C@@H](C)C(=O)[C@@H](C)[C@@H](c3ccc(C)cc3)N2C(=O)CN2CCN(C)CC2)cc1 ZINC000040407101 563101451 /nfs/dbraw/zinc/10/14/51/563101451.db2.gz NDOADIZTFOOQTN-STPMEKMUSA-N 0 0 447.623 4.017 1 0 IIAFRN COc1cc(C2=NN(C(C)=O)[C@H](c3c(Cl)cccc3Cl)O2)cc(OC)c1OC ZINC000040575359 563105235 /nfs/dbraw/zinc/10/52/35/563105235.db2.gz QZVZJUPHIADSMO-IBGZPJMESA-N 0 0 425.268 4.258 1 0 IIAFRN Cc1ccc(NC(=O)CSc2nnc(-c3cc(F)c(Cl)cc3Cl)n2N)c(C)c1 ZINC000040847383 563107590 /nfs/dbraw/zinc/10/75/90/563107590.db2.gz JPSOVFRQOSANGX-UHFFFAOYSA-N 0 0 440.331 4.452 1 0 IIAFRN Nc1nc(-c2ccc(Cl)cc2)cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1 ZINC000040848247 563107784 /nfs/dbraw/zinc/10/77/84/563107784.db2.gz SITCSMQBPMZCBQ-UHFFFAOYSA-N 0 0 436.899 4.128 1 0 IIAFRN COc1ccccc1CN1C[C@]2(CC(C)(C)Oc3ccc(Br)cc32)OCC1=O ZINC000040848771 563107855 /nfs/dbraw/zinc/10/78/55/563107855.db2.gz OLVWHMFDVSGFGX-QFIPXVFZSA-N 0 0 446.341 4.273 1 0 IIAFRN CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@@H](C(=O)NC)[C@H]1c1ccc(Cl)cc1 ZINC000040866937 563108857 /nfs/dbraw/zinc/10/88/57/563108857.db2.gz VVIMIJNYMBJIDL-OALUTQOASA-N 0 0 439.968 4.291 1 0 IIAFRN CC[C@@H](C(=O)OC[C@]1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1)c1ccccc1 ZINC000040891638 563109820 /nfs/dbraw/zinc/10/98/20/563109820.db2.gz ARELVAWNSSZOMT-CJFCKSBESA-N 0 0 432.875 4.278 1 0 IIAFRN CC(C)(C)c1ccc(-c2noc(C(=O)NCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 ZINC000040895620 563110363 /nfs/dbraw/zinc/11/03/63/563110363.db2.gz KCMUQTLOGCFDRB-UHFFFAOYSA-N 0 0 446.429 4.421 1 0 IIAFRN COc1cc(/C=C/COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000040936620 563112875 /nfs/dbraw/zinc/11/28/75/563112875.db2.gz OKHHAEQUDSFLJJ-XBLVEGMJSA-N 0 0 444.480 4.008 1 0 IIAFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(CO)[C@@]3(O)CC[C@]12C ZINC000040936920 563112962 /nfs/dbraw/zinc/11/29/62/563112962.db2.gz IHAYVMNCCIGXGO-VHTRLTIZSA-N 0 0 434.661 4.447 1 0 IIAFRN C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)c1ccc2ccccc2c1 ZINC000040953488 563114284 /nfs/dbraw/zinc/11/42/84/563114284.db2.gz MDMOJYODKZQMGP-KRWDZBQOSA-N 0 0 446.526 4.077 1 0 IIAFRN CC[C@@H]1C(=O)Nc2cc(C(F)(F)F)ccc2N1S(=O)(=O)c1cccc2cccnc21 ZINC000040956812 563114775 /nfs/dbraw/zinc/11/47/75/563114775.db2.gz BVTLWMYNDWVXCN-OAHLLOKOSA-N 0 0 435.427 4.180 1 0 IIAFRN C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(Cl)cc1 ZINC000040956992 563114826 /nfs/dbraw/zinc/11/48/26/563114826.db2.gz WGIUKIIJJIOZCA-AWEZNQCLSA-N 0 0 447.366 4.092 1 0 IIAFRN Nc1cc(OS(=O)(=O)c2ccccc2Cl)nc(SCc2ccccc2Cl)n1 ZINC000043019182 563117058 /nfs/dbraw/zinc/11/70/58/563117058.db2.gz DKLPBCKRDFPDJB-UHFFFAOYSA-N 0 0 442.349 4.426 1 0 IIAFRN CS(=O)(=O)c1ccc(-c2cnc([C@@H](O)c3ccccc3)nc2-c2ccc(F)cc2)cc1 ZINC000043062441 563117711 /nfs/dbraw/zinc/11/77/11/563117711.db2.gz GEQJBYFLKSKJBG-QHCPKHFHSA-N 0 0 434.492 4.435 1 0 IIAFRN COc1cccc(Sc2ccc(Sc3nc[nH]n3)nc2C(=O)Nc2nccs2)c1 ZINC000043067474 563117959 /nfs/dbraw/zinc/11/79/59/563117959.db2.gz JYZRFQGUIUNSKZ-UHFFFAOYSA-N 0 0 442.551 4.220 1 0 IIAFRN COc1ccc(C(=O)N2CC(=O)N(Cc3ccc(C)cc3)[C@@H](CCc3ccccc3)C2)cc1 ZINC000043068581 563117995 /nfs/dbraw/zinc/11/79/95/563117995.db2.gz NJYGDAJNEQOZCU-VWLOTQADSA-N 0 0 442.559 4.490 1 0 IIAFRN CS(=O)(=O)c1ccc(-c2cc(OCC(F)(F)F)nc(NC3CCCCC3)n2)cc1 ZINC000043071083 563118055 /nfs/dbraw/zinc/11/80/55/563118055.db2.gz DRPHXFXXVMZXSP-UHFFFAOYSA-N 0 0 429.464 4.233 1 0 IIAFRN CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)C2CCCC2)CC[C@]1(O)c1ccc(Cl)cc1 ZINC000043202739 563119477 /nfs/dbraw/zinc/11/94/77/563119477.db2.gz KAZFMAYRFFYJPO-BKSPAHHJSA-N 0 0 447.019 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4.235 1 0 IIAFRN COc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OCc3ccccc3)c(O)c2)cc1 ZINC000058575599 563144847 /nfs/dbraw/zinc/14/48/47/563144847.db2.gz WXWVWTONNDJUGF-RIYZIHGNSA-N 0 0 433.460 4.175 1 0 IIAFRN COc1cc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(C)=O)cc(OC)c1OC ZINC000058591805 563145512 /nfs/dbraw/zinc/14/55/12/563145512.db2.gz HWVNVGUMBFMBCO-KRWDZBQOSA-N 0 0 433.302 4.173 1 0 IIAFRN Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1c1cc(C(=O)Nc2ccccc2)no1 ZINC000061895729 563147169 /nfs/dbraw/zinc/14/71/69/563147169.db2.gz YZFFZRPZAFKLPO-GOSISDBHSA-N 0 0 435.528 4.325 3 0 IIAFRN CC(=O)Nc1cccc(-c2ccnc3c2C[C@](C)(C(=O)NCc2cccc(Cl)c2)O3)c1 ZINC000061903231 563147916 /nfs/dbraw/zinc/14/79/16/563147916.db2.gz WCKCCWNWMJSXDE-XMMPIXPASA-N 0 0 435.911 4.370 3 0 IIAFRN NC(=O)c1cccc(-c2cnc3c(Nc4cccc(OC(F)(F)C(F)F)c4)nccn23)c1 ZINC000061904378 563148086 /nfs/dbraw/zinc/14/80/86/563148086.db2.gz ACCPPBJSZSVPDQ-UHFFFAOYSA-N 0 0 445.376 4.476 3 0 IIAFRN Cn1nc(C2CC2)cc1NC(=O)[C@@]1(C)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000061907207 563148714 /nfs/dbraw/zinc/14/87/14/563148714.db2.gz WNDGASJUFXRHDI-AREMUKBSSA-N 0 0 428.536 4.137 3 0 IIAFRN COc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC[C@H]3CCCO3)[nH]n2)c(C)c1 ZINC000061907478 563148811 /nfs/dbraw/zinc/14/88/11/563148811.db2.gz CWHIWDRQHTULEA-QGZVFWFLSA-N 0 0 425.460 4.343 3 0 IIAFRN Cn1nc(C2CC2)cc1NC(=O)[C@@]1(C)CCN1C(=O)c1ccccc1CCc1ccccc1 ZINC000061925735 563149734 /nfs/dbraw/zinc/14/97/34/563149734.db2.gz BEBMQJQLPOUEAX-HHHXNRCGSA-N 0 0 442.563 4.326 3 0 IIAFRN Cc1cc(Nc2nn(CC(=O)c3ccc(C(F)(F)F)cc3)c(=O)c3ccccc23)n[nH]1 ZINC000066112690 563159100 /nfs/dbraw/zinc/15/91/00/563159100.db2.gz GYEHAWHVTQCLGS-UHFFFAOYSA-N 0 0 427.386 4.073 1 0 IIAFRN COc1ccc([C@@H]2[C@@H](c3ccsc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O ZINC000071316166 563161996 /nfs/dbraw/zinc/16/19/96/563161996.db2.gz APRRZYDVYNDCKW-NHCUHLMSSA-N 0 0 441.505 4.360 1 0 IIAFRN S=C(NCCc1ccccc1)N1Cc2cnnn2-c2ccc(-c3ccccc3)cc2C1 ZINC000072136745 563164140 /nfs/dbraw/zinc/16/41/40/563164140.db2.gz 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COCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2 ZINC000095594778 563191093 /nfs/dbraw/zinc/19/10/93/563191093.db2.gz XNTZYKNRHNFVAB-UHFFFAOYSA-N 0 0 436.458 4.414 1 0 IIAFRN CCCCn1nnnc1[C@@H](c1cc2ccccc2o1)N1CCN(c2ccccc2F)CC1 ZINC000095600456 563192565 /nfs/dbraw/zinc/19/25/65/563192565.db2.gz CRUWFOKQDXQJSZ-HSZRJFAPSA-N 0 0 434.519 4.270 3 0 IIAFRN O=S(=O)(c1ccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)cc1)N1CCOCC1 ZINC000095602113 563193025 /nfs/dbraw/zinc/19/30/25/563193025.db2.gz YCHHZEQRSHMWOM-UHFFFAOYSA-N 0 0 446.532 4.061 1 0 IIAFRN O=c1c(-c2cccnc2)nc2ccccc2n1[C@@H](c1nc2ccccc2[nH]1)c1ccccn1 ZINC000095604024 563193646 /nfs/dbraw/zinc/19/36/46/563193646.db2.gz XIQWOOBWCMRUPK-XMMPIXPASA-N 0 0 430.471 4.368 3 0 IIAFRN COC(=O)[C@@]12C[C@@H](CC(=O)NCCC(C)C)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2 ZINC000095605680 563194042 /nfs/dbraw/zinc/19/40/42/563194042.db2.gz ZDUWWHQMHXVFOZ-IQGLISFBSA-N 0 0 444.572 4.044 3 0 IIAFRN O=C(c1ccccc1Cl)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1 ZINC000096169503 563195401 /nfs/dbraw/zinc/19/54/01/563195401.db2.gz UTWATDQGGKALAL-SUMWQHHRSA-N 0 0 438.833 4.364 1 0 IIAFRN CNC(=O)c1[nH]nc2c1[C@H](c1ccccc1OC)N(c1ccc(-c3ccsc3)cc1)C2=O ZINC000096177189 563196352 /nfs/dbraw/zinc/19/63/52/563196352.db2.gz ONUWLLJMHDGJQP-QFIPXVFZSA-N 0 0 444.516 4.256 1 0 IIAFRN Cc1cc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)no1 ZINC000096258231 563196515 /nfs/dbraw/zinc/19/65/15/563196515.db2.gz SOBOOXUVZQHWOO-UHFFFAOYSA-N 0 0 448.567 4.371 1 0 IIAFRN COc1ccccc1OCCN1CCO[C@@H](COc2cccc3[nH]c4ccccc4c32)C1 ZINC000096939981 563200181 /nfs/dbraw/zinc/20/01/81/563200181.db2.gz HTPOPBPYZIZUSR-LJQANCHMSA-N 0 0 432.520 4.488 1 0 IIAFRN COC(=O)N1CCc2c(Cl)c(OC)c(OC)c3c2[C@H]1Cc1cc(OC)c(OC)cc1-3 ZINC000014725284 291381843 /nfs/dbraw/zinc/38/18/43/291381843.db2.gz RPHCKLTWNKAFON-CQSZACIVSA-N 0 0 433.888 4.263 1 0 biogenic,in-vitro IIAFRN O=C(N[C@H]1N=C(c2ccccc2)c2cccc3c2N(CCC3)C1=O)c1cc2ccccc2[nH]1 ZINC000003799628 132268089 /nfs/dbraw/zinc/26/80/89/132268089.db2.gz HHPPCPCYCIGESI-RUZDIDTESA-N 0 0 434.499 4.054 1 0 IIAFRN C/C=C(/C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)/C(C)=C\C ZINC000033985291 571748676 /nfs/dbraw/zinc/74/86/76/571748676.db2.gz RVGGCRQPGKFZDS-UWOGZXHISA-N 0 0 426.465 4.393 1 0 endogenous,in-man IIAFRN O=C(Nc1ccc(OCc2ccccn2)nc1)N1CCc2cc(Br)ccc21 ZINC000000578779 562918180 /nfs/dbraw/zinc/91/81/80/562918180.db2.gz WTRSORUMHKYPSF-UHFFFAOYSA-N 0 0 425.286 4.413 1 0 IIAFRN COc1ccc([C@@H]2SCC(=O)N2NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1 ZINC000001863294 562925138 /nfs/dbraw/zinc/92/51/38/562925138.db2.gz PILBBIDXODAQND-WLRWDXFRSA-N 0 0 441.336 4.075 1 0 IIAFRN COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4ccc(OC)cc4)CC3)C2)cc1 ZINC000003956372 562939923 /nfs/dbraw/zinc/93/99/23/562939923.db2.gz CAQKDKYAMHICMV-UHFFFAOYSA-N 0 0 437.540 4.254 1 0 IIAFRN O=c1c2c3c(sc2nc2n1N=C(c1ccc(Br)cc1)CS2)CCCC3 ZINC000006005400 562945725 /nfs/dbraw/zinc/94/57/25/562945725.db2.gz SURWBFSCWSHGNK-UHFFFAOYSA-N 0 0 432.368 4.457 1 0 IIAFRN CCCCCC[C@@H]1Cc2cc(OC)c(OC)cc2[C@@H](C(C(=O)OCC)C(=O)OCC)O1 ZINC000008019471 562948918 /nfs/dbraw/zinc/94/89/18/562948918.db2.gz CPAPFBUNJBHHMJ-VGSWGCGISA-N 0 0 436.545 4.399 1 0 IIAFRN CCOc1ccc(NC(=O)CCCN2C(=O)[C@@H](c3ccccc3)Oc3cccnc32)cc1 ZINC000008588984 562951046 /nfs/dbraw/zinc/95/10/46/562951046.db2.gz MZPWSXIEBGZUKU-HSZRJFAPSA-N 0 0 431.492 4.366 3 0 IIAFRN Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2[C@@H](C)C(=O)NCCc1ccc(Cl)cc1 ZINC000008605101 562956579 /nfs/dbraw/zinc/95/65/79/562956579.db2.gz YYFLKTZXIHJCMW-KRWDZBQOSA-N 0 0 448.954 4.284 1 0 IIAFRN COc1ccc(NC(=O)Cn2c(-c3ccc(OC)cc3)cn(-c3ccc(C)cc3)c2=O)cc1 ZINC000008680332 562961496 /nfs/dbraw/zinc/96/14/96/562961496.db2.gz VCOYGGNDFXYZQR-UHFFFAOYSA-N 0 0 443.503 4.270 3 0 IIAFRN CCOc1ccc(C2=Nc3ccccc3C(c3ccc(N4CCOCC4)cc3)=NN2)cc1 ZINC000012497801 562982503 /nfs/dbraw/zinc/98/25/03/562982503.db2.gz YTCMZQULKSYRJL-UHFFFAOYSA-N 0 0 426.520 4.356 1 0 IIAFRN OCCCn1c2ccccc2nc1[C@@H](CO)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000012507285 562982561 /nfs/dbraw/zinc/98/25/61/562982561.db2.gz ASJFKWLHPYXKKU-QGZVFWFLSA-N 0 0 428.945 4.341 3 0 IIAFRN O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CC(c2ccc(C(F)(F)F)cc2)=NO1 ZINC000012727067 562983080 /nfs/dbraw/zinc/98/30/80/562983080.db2.gz AJOAMIHEOWKXJC-MRXNPFEDSA-N 0 0 432.320 4.413 3 0 IIAFRN O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 ZINC000012870494 562983292 /nfs/dbraw/zinc/98/32/92/562983292.db2.gz IBZZLBNRJHFDHX-LJQANCHMSA-N 0 0 441.944 4.033 3 0 IIAFRN COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C(C)C)cc2)cc1 ZINC000013473897 562988528 /nfs/dbraw/zinc/98/85/28/562988528.db2.gz IJTODUASIQRBBU-QHCPKHFHSA-N 0 0 425.573 4.191 1 0 IIAFRN COc1ccc(-c2c(F)c(C(=O)NN3CCCCC3)nn2-c2ccccc2Cl)cc1 ZINC000013493230 562990868 /nfs/dbraw/zinc/99/08/68/562990868.db2.gz REKRGVZBVHCWOL-UHFFFAOYSA-N 0 0 428.895 4.471 1 0 IIAFRN CNC(=O)C(=O)CCCCCCC(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 ZINC000013553336 562992831 /nfs/dbraw/zinc/99/28/31/562992831.db2.gz DYAIHBMRZPJDMU-UHFFFAOYSA-N 0 0 427.570 4.283 1 0 IIAFRN Cc1cccc(COc2nn3c(-c4nc(C(C)C)no4)nnc3c3c2C2CCC3CC2)n1 ZINC000013580813 562994461 /nfs/dbraw/zinc/99/44/61/562994461.db2.gz YHHCQFOSZRZNQC-UHFFFAOYSA-N 0 0 431.500 4.335 1 0 IIAFRN COC[C@H](Cc1ccccc1)Nc1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn21 ZINC000013583150 562994889 /nfs/dbraw/zinc/99/48/89/562994889.db2.gz JWBCFGCTAKNTSW-NRFANRHFSA-N 0 0 444.583 4.452 1 0 IIAFRN CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(Br)cc2)nc1 ZINC000013588353 562995893 /nfs/dbraw/zinc/99/58/93/562995893.db2.gz AJIRASBZKXSTKY-UHFFFAOYSA-N 0 0 428.258 4.038 1 0 IIAFRN C[C@@H]1c2ccccc2C=C1C(=O)N[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O ZINC000013601770 562996873 /nfs/dbraw/zinc/99/68/73/562996873.db2.gz KPFNWYVWLUHPGO-OYLFLEFRSA-N 0 0 425.463 4.258 1 0 IIAFRN CCCc1c(C(=O)NCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1 ZINC000013602530 562996987 /nfs/dbraw/zinc/99/69/87/562996987.db2.gz PEWRTAGWFGVFAP-UHFFFAOYSA-N 0 0 438.475 4.079 1 0 IIAFRN CC1(C)Oc2ccc(C(F)(F)C(F)(F)F)cc2[C@H](NC(=O)c2ccc(F)cc2)[C@H]1O ZINC000013604627 562997132 /nfs/dbraw/zinc/99/71/32/562997132.db2.gz CLMSNNJYGHOESW-JKSUJKDBSA-N 0 0 433.348 4.483 1 0 IIAFRN CCN(CC)C(=O)C[C@H](c1ccc(OC)cc1)c1c(OC)cc(OC)c2ccc(=O)oc21 ZINC000013661389 562999667 /nfs/dbraw/zinc/99/96/67/562999667.db2.gz IMCQNTXXBVVXSJ-LJQANCHMSA-N 0 0 439.508 4.209 3 0 IIAFRN COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3[C@@H]2c2ccccc2)CC1 ZINC000013776800 563005904 /nfs/dbraw/zinc/00/59/04/563005904.db2.gz FKOSGXMANSILLW-SANMLTNESA-N 0 0 427.548 4.063 1 0 IIAFRN O=C(Cc1cccnc1)N1CCN([C@@H]2c3ccc(Cl)cc3C=Cc3cccnc32)CC1 ZINC000013778915 563006027 /nfs/dbraw/zinc/00/60/27/563006027.db2.gz HFBJEKBQAXQLBD-RUZDIDTESA-N 0 0 430.939 4.090 1 0 IIAFRN C[C@@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@H]2OC1(O)C(=O)c2ccccc2C1=O ZINC000013783936 563006931 /nfs/dbraw/zinc/00/69/31/563006931.db2.gz PSDYWXVFQWCFEU-GWOBRFIJSA-N 0 0 434.532 4.281 1 0 IIAFRN CC[C@H](COC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br ZINC000013794781 563007164 /nfs/dbraw/zinc/00/71/64/563007164.db2.gz ZHUNFLIPSWZNCN-CQSZACIVSA-N 0 0 433.354 4.242 1 0 IIAFRN CC(=O)N1CCC2(CC1)N[C@@H](c1nc(-c3ccccc3)c[nH]1)Cc1c3ccccc3[nH]c12 ZINC000013863919 563013444 /nfs/dbraw/zinc/01/34/44/563013444.db2.gz FDZYHAWONRWZSX-JOCHJYFZSA-N 0 0 425.536 4.283 1 0 IIAFRN COc1ccc2ccc(O[C@@H]3CCN(c4ncnc5cc(OC)c(OC)cc54)C3)cc2c1 ZINC000014956488 563015950 /nfs/dbraw/zinc/01/59/50/563015950.db2.gz YCWMLVXTEBFVHL-HXUWFJFHSA-N 0 0 431.492 4.467 1 0 IIAFRN CC[NH+](CC)C/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964834 563016283 /nfs/dbraw/zinc/01/62/83/563016283.db2.gz GKLFXULRKHHGON-XFXZXTDPSA-N 0 0 442.581 4.419 1 0 IIAFRN CCCCCc1ccc(S(=O)(=O)NCCc2[nH]cnc2-c2ccc(OC)cc2)cc1 ZINC000014978193 563017140 /nfs/dbraw/zinc/01/71/40/563017140.db2.gz BETXSZGRJHQKGX-UHFFFAOYSA-N 0 0 427.570 4.339 1 0 IIAFRN C[C@H](C=CNN=C1NN=C(c2ccccc2)[C@H](c2ccccc2)N1)Sc1ccccc1N ZINC000017210754 563021670 /nfs/dbraw/zinc/02/16/70/563021670.db2.gz ZQKSBFPMIVVJJI-WEKHBYACSA-N 0 0 442.592 4.462 1 0 IIAFRN CCc1ccc(CN2CCc3nc(N4CCN(c5ccccc5F)CC4)ncc3C2)cc1 ZINC000021262850 563025172 /nfs/dbraw/zinc/02/51/72/563025172.db2.gz JXCCAJOTVRKEOI-UHFFFAOYSA-N 0 0 431.559 4.063 1 0 IIAFRN CCc1c(C)[nH]c2c1C(=O)C[C@H](CN1CCN(CCCC(=O)c3ccc(F)cc3)CC1)C2 ZINC000022925168 563025871 /nfs/dbraw/zinc/02/58/71/563025871.db2.gz NWIRMMHLUWBLSN-LJQANCHMSA-N 0 0 439.575 4.050 1 0 IIAFRN CC(=O)SC[C@@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)[C@@H](C)c1ccc(F)c(F)c1 ZINC000026023801 563028718 /nfs/dbraw/zinc/02/87/18/563028718.db2.gz IROUSIVZCFBXKC-YZVOILCLSA-N 0 0 449.519 4.212 1 0 IIAFRN CC(C)(C)OC(=O)N[C@@H](CC(=O)OC1CCCC1)C(=O)OCc1ccc(Cl)cc1 ZINC000026170816 563029373 /nfs/dbraw/zinc/02/93/73/563029373.db2.gz ZVKHDNBOVQSMTO-KRWDZBQOSA-N 0 0 425.909 4.152 1 0 IIAFRN COc1ccc(S(=O)(=O)N(C)c2ccc(-c3cc(N)n(-c4ccc(C)cc4)n3)cc2)cc1 ZINC000026392628 563031772 /nfs/dbraw/zinc/03/17/72/563031772.db2.gz LQGYOAIFOSBVLV-UHFFFAOYSA-N 0 0 448.548 4.264 1 0 IIAFRN CC(C)c1cc(F)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O ZINC000027073414 563039020 /nfs/dbraw/zinc/03/90/20/563039020.db2.gz VGZZVTUNSSZHTD-UHFFFAOYSA-N 0 0 446.283 4.215 1 0 IIAFRN O=C(Cc1ccccc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027408557 563041910 /nfs/dbraw/zinc/04/19/10/563041910.db2.gz FRWLIKCCPAPJPP-AREMUKBSSA-N 0 0 431.967 4.310 1 0 IIAFRN Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCCNC(=O)c1cnccn1 ZINC000027434031 563042368 /nfs/dbraw/zinc/04/23/68/563042368.db2.gz AYSYKEKLMNBYGX-UHFFFAOYSA-N 0 0 435.578 4.476 1 0 IIAFRN Cc1cc2c(cc1C)O[C@@H](CN1CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC1)CO2 ZINC000027893288 563048069 /nfs/dbraw/zinc/04/80/69/563048069.db2.gz QRMAGUDNMQLPTQ-SFHVURJKSA-N 0 0 427.932 4.077 1 0 IIAFRN NC(=[NH2+])c1ccc2scc([C@@H](Cc3ccccc3)C(=O)N[C@@H]3CCCC[C@H]3C(=O)[O-])c2c1 ZINC000028347274 563053144 /nfs/dbraw/zinc/05/31/44/563053144.db2.gz QSCIZBQDANXSKY-YFVAEKQCSA-N 0 0 449.576 4.271 1 0 IIAFRN O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SC[C@H](O)CO ZINC000028362882 563053540 /nfs/dbraw/zinc/05/35/40/563053540.db2.gz YUVZCMYPWWPUEK-LLVKDONJSA-N 0 0 445.846 4.018 1 0 IIAFRN CCc1nc(-c2ccc(OCC[C@H](C)CCN3CCN(c4ccncc4)C3=O)cc2)no1 ZINC000028521280 563056021 /nfs/dbraw/zinc/05/60/21/563056021.db2.gz JQPXDPNYNDNAMJ-GOSISDBHSA-N 0 0 435.528 4.431 1 0 IIAFRN COCCn1c(-c2ccnc(N[C@@H](C)c3ccccc3)n2)c(-c2ccc(F)cc2)c(=O)n1C ZINC000028524314 563056434 /nfs/dbraw/zinc/05/64/34/563056434.db2.gz PPPZUTSCJWUHDG-KRWDZBQOSA-N 0 0 447.514 4.269 1 0 IIAFRN Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(OC(F)(F)Cl)cc2)o1 ZINC000028571359 563059318 /nfs/dbraw/zinc/05/93/18/563059318.db2.gz OXKXXXGUZPQGGS-UHFFFAOYSA-N 0 0 447.833 4.389 1 0 IIAFRN COc1ccccc1C(=O)N[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O ZINC000028572785 563059631 /nfs/dbraw/zinc/05/96/31/563059631.db2.gz IGORJLDJNGTHEX-NRFANRHFSA-N 0 0 437.858 4.033 1 0 IIAFRN COc1ccc(CCN2c3cc(Cl)ccc3S(=O)(=O)N(C)c3cccnc32)cc1 ZINC000028637649 563059878 /nfs/dbraw/zinc/05/98/78/563059878.db2.gz NWABILQIFLLMMY-UHFFFAOYSA-N 0 0 429.929 4.263 1 0 IIAFRN O=C(NCC1CCOCC1)c1cnc(Nc2ccc(F)cc2Cl)nc1C(F)(F)F ZINC000028645375 563060705 /nfs/dbraw/zinc/06/07/05/563060705.db2.gz DAPUKKRDKNHLNB-UHFFFAOYSA-N 0 0 432.805 4.188 1 0 IIAFRN Cc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2-c2ccc3nccnc3c2)n1 ZINC000028656336 563061417 /nfs/dbraw/zinc/06/14/17/563061417.db2.gz DUXFZIXVZHHJRV-UHFFFAOYSA-N 0 0 435.491 4.101 1 0 IIAFRN CCc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1 ZINC000028656326 563061434 /nfs/dbraw/zinc/06/14/34/563061434.db2.gz YHPQUGXTWZYAPZ-UHFFFAOYSA-N 0 0 441.491 4.141 1 0 IIAFRN COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5ccccc5[nH]3)C4)c2c1 ZINC000028817456 563064677 /nfs/dbraw/zinc/06/46/77/563064677.db2.gz QCBFARBZOKXJLH-GOSISDBHSA-N 0 0 437.503 4.198 1 0 IIAFRN CC(C)(C)c1ccc([C@H]2CCO[P@](=O)(COCCn3cnc4c3ncnc4N)O2)cc1 ZINC000028974286 563071347 /nfs/dbraw/zinc/07/13/47/563071347.db2.gz QOKTYMJRBYTWTA-AUMHUTNHSA-N 0 0 445.460 4.051 1 0 IIAFRN Clc1ccc2c(c1Nc1ccnc(Nc3ccc(N4CCOCC4)cc3)n1)OCO2 ZINC000029042998 563072328 /nfs/dbraw/zinc/07/23/28/563072328.db2.gz MYFOTLHQMXVWQX-UHFFFAOYSA-N 0 0 425.876 4.183 1 0 IIAFRN O=C([O-])COc1ccc(Oc2ccc(CC[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2)cc1 ZINC000029131782 563075666 /nfs/dbraw/zinc/07/56/66/563075666.db2.gz SMYWBRTXSHUZCE-QHCPKHFHSA-N 0 0 441.911 4.461 1 0 IIAFRN COc1cc2c(cc1O)CC[C@H]1[C@@H]3C[C@H](Cc4cccc(C(N)=O)c4)[C@H](O)[C@@]3(C)CC[C@H]21 ZINC000029132722 563075842 /nfs/dbraw/zinc/07/58/42/563075842.db2.gz KFWAVTMEQBIVFP-YGIHYSQOSA-N 0 0 435.564 4.186 1 0 IIAFRN COc1ccc(COC[C@@H](Cn2ccnc2)OCc2ccc(C(=O)OC(C)C)cc2)cc1 ZINC000029333658 563078167 /nfs/dbraw/zinc/07/81/67/563078167.db2.gz RALRKFAWSGCMRN-XMMPIXPASA-N 0 0 438.524 4.259 1 0 IIAFRN Cc1cc2c(cc1Cl)SC1=N[C@@H](CSCc3ccccc3)CN1S2(=O)=O ZINC000035010353 563088763 /nfs/dbraw/zinc/08/87/63/563088763.db2.gz UTXSDAODTQGINP-CQSZACIVSA-N 0 0 425.000 4.416 1 0 IIAFRN CCCN1C(=O)c2ccccc2[C@@]1(OCCS(C)(=O)=O)c1ccc(C(C)(C)C)cc1 ZINC000035064273 563089080 /nfs/dbraw/zinc/08/90/80/563089080.db2.gz FUCPPAKPLNRFRW-DEOSSOPVSA-N 0 0 429.582 4.112 1 0 IIAFRN Cc1cc2nc3n(c2cc1C)C[C@@H]1C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N(C)[C@@H]31 ZINC000036378247 563093512 /nfs/dbraw/zinc/09/35/12/563093512.db2.gz PWYLNNPAXMUKHR-ZLGUVYLKSA-N 0 0 442.485 4.363 3 0 IIAFRN O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccc(OC(F)(F)F)c1 ZINC000038210483 563096961 /nfs/dbraw/zinc/09/69/61/563096961.db2.gz NGTRDQLYPIUJOA-FQEVSTJZSA-N 0 0 439.393 4.131 1 0 IIAFRN O=C(NC[C@@H]1CCCO1)c1cccc(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1 ZINC000039267517 563099111 /nfs/dbraw/zinc/09/91/11/563099111.db2.gz ZYPFLWOXPNFCDR-SFHVURJKSA-N 0 0 446.536 4.482 1 0 IIAFRN CC(C)[C@@H](C)Nc1cc(-c2nc(SC[C@@H](O)CO)[nH]c2-c2ccc(F)cc2)ccn1 ZINC000040391756 563099812 /nfs/dbraw/zinc/09/98/12/563099812.db2.gz REHAUQAQYJALOK-KDOFPFPSSA-N 0 0 430.549 4.180 1 0 IIAFRN COc1ccc(Br)cc1[C@@H]1C(=O)Nc2cc(C(F)(F)F)ccc2[S@@]1=O ZINC000040833645 563107047 /nfs/dbraw/zinc/10/70/47/563107047.db2.gz OFEXVTGABWGWEY-DLUDVSRJSA-N 0 0 434.233 4.278 1 0 IIAFRN CCc1ccc(Cc2ccc(Cn3c4cc(OCC(=O)OC)ccc4oc3=O)cc2)cc1 ZINC000042887865 563115923 /nfs/dbraw/zinc/11/59/23/563115923.db2.gz WXGQWFAXMSRSOW-UHFFFAOYSA-N 0 0 431.488 4.348 1 0 IIAFRN CCCCc1ccc(NC(=O)N2CCC3(CN(S(C)(=O)=O)c4ccccc43)CC2)cc1 ZINC000042889958 563116107 /nfs/dbraw/zinc/11/61/07/563116107.db2.gz AFPGELQHFFQQQT-UHFFFAOYSA-N 0 0 441.597 4.375 1 0 IIAFRN CC[C@@H]1CN(C(=O)c2cc3ccccc3[nH]2)CC(=O)N1Cc1cccc(C(F)(F)F)c1 ZINC000043020283 563117096 /nfs/dbraw/zinc/11/70/96/563117096.db2.gz WEKIESZILYKISQ-GOSISDBHSA-N 0 0 429.442 4.450 1 0 IIAFRN CC(C)[C@@H](O)/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000044431105 563122181 /nfs/dbraw/zinc/12/21/81/563122181.db2.gz PNJDDNGAXOYFJN-JMNWVQTPSA-N 0 0 434.661 4.157 1 0 IIAFRN CC(C)c1sc(N2CCN(C)CC2)nc1C(=O)NCCc1ccc(Cl)c(Cl)c1 ZINC000045194672 563124286 /nfs/dbraw/zinc/12/42/86/563124286.db2.gz SCEMCVGGPUWNLC-UHFFFAOYSA-N 0 0 441.428 4.298 1 0 IIAFRN Nc1ncc(-c2ccc3nccc(-c4ccncc4)c3c2)cc1S(=O)(=O)N1CCCCC1 ZINC000045210053 563125206 /nfs/dbraw/zinc/12/52/06/563125206.db2.gz XYNROTRFLDJPMA-UHFFFAOYSA-N 0 0 445.548 4.116 1 0 IIAFRN CN(Cc1nc2ccccc2n1CCCNC(=O)C(F)(F)F)[C@H]1CCCc2cccnc21 ZINC000045257095 563127409 /nfs/dbraw/zinc/12/74/09/563127409.db2.gz QEAUGYCQBOQSEI-IBGZPJMESA-N 0 0 445.489 4.009 1 0 IIAFRN CCCC[C@@H](CC)C(=O)N1CCN([C@@H](C)c2nc3ccc(Cl)cc3c(=O)n2C)CC1 ZINC000045321533 563130264 /nfs/dbraw/zinc/13/02/64/563130264.db2.gz GGOJTAPOSUXQOC-DLBZAZTESA-N 0 0 432.996 4.009 1 0 IIAFRN CN(C(=O)Cc1c[nH]c2ccccc12)[C@H](C(=O)Nc1ccc(CO)cc1)c1ccccc1 ZINC000045386825 563133905 /nfs/dbraw/zinc/13/39/05/563133905.db2.gz UZDLUVZMXJAPTJ-VWLOTQADSA-N 0 0 427.504 4.041 1 0 IIAFRN Cc1cc(C)c(C2=NO[C@H](Cn3cnc4c3ncnc4NC(=O)c3ccccc3)C2)c(C)c1 ZINC000049020473 563135578 /nfs/dbraw/zinc/13/55/78/563135578.db2.gz HHBYHCQDHLOOMW-IBGZPJMESA-N 0 0 440.507 4.197 1 0 IIAFRN Cc1ccc(C(=O)NC2CC2)cc1Oc1nnc(C)c2c1cnn2-c1ccc(F)cc1F ZINC000049033891 563136032 /nfs/dbraw/zinc/13/60/32/563136032.db2.gz KYFXLPVTHUBQLL-UHFFFAOYSA-N 0 0 435.434 4.395 1 0 IIAFRN CCOC(=O)CCNC(=O)NC(=O)[C@H](CC1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000049070146 563137738 /nfs/dbraw/zinc/13/77/38/563137738.db2.gz GGBZRGGAZMIDNJ-OAHLLOKOSA-N 0 0 429.344 4.436 1 0 IIAFRN NC(=O)CNC(=O)/C=C/CCCCCCCCCC=C(Br)Br ZINC000053276329 563141569 /nfs/dbraw/zinc/14/15/69/563141569.db2.gz JULLRHBAOCDALT-ZRDIBKRKSA-N 0 0 438.204 4.286 1 0 IIAFRN COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)cnc2-c2ccccc2)nc1OC ZINC000059149637 563146332 /nfs/dbraw/zinc/14/63/32/563146332.db2.gz RONPUQMRCFZQLJ-UHFFFAOYSA-N 0 0 440.503 4.461 1 0 IIAFRN C[C@]1(C(=O)Nc2ccc3c(c2)OCO3)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000061895441 563147109 /nfs/dbraw/zinc/14/71/09/563147109.db2.gz FIPRBTXEIOVFFK-AREMUKBSSA-N 0 0 428.488 4.255 3 0 IIAFRN COc1cccc(-c2cnc3c(NC(C)=O)cc(-c4ccc(S(C)(=O)=O)cc4)cn23)c1 ZINC000061902722 563147829 /nfs/dbraw/zinc/14/78/29/563147829.db2.gz YSXZLANAZHAUTI-UHFFFAOYSA-N 0 0 435.505 4.039 3 0 IIAFRN O=C(NCc1ccc(F)cc1)c1cc([C@@H]2CCCCN2C(=O)c2ccc3c(c2)CCO3)on1 ZINC000061905294 563148329 /nfs/dbraw/zinc/14/83/29/563148329.db2.gz XGKPFQPQEXPDOE-NRFANRHFSA-N 0 0 449.482 4.046 3 0 IIAFRN CC(=O)c1cccc(-c2ccc3c(c2)[C@@](C)(Cc2ccc(S(C)(=O)=O)cc2)C(=O)N3)c1 ZINC000061908178 563148877 /nfs/dbraw/zinc/14/88/77/563148877.db2.gz ZAQGPWCDBUDTDX-RUZDIDTESA-N 0 0 433.529 4.412 3 0 IIAFRN C[C@]1(C(=O)NCc2ccccc2Br)CCN1Cc1ccccc1OC(F)F ZINC000061908741 563149065 /nfs/dbraw/zinc/14/90/65/563149065.db2.gz PBQRCVNKJPSLPH-HXUWFJFHSA-N 0 0 439.300 4.331 3 0 IIAFRN Cn1nc(C2CC2)cc1NC(=O)[C@]1(C)CCN1C(=O)c1ccccc1CCc1ccccc1 ZINC000061925736 563149725 /nfs/dbraw/zinc/14/97/25/563149725.db2.gz BEBMQJQLPOUEAX-MHZLTWQESA-N 0 0 442.563 4.326 3 0 IIAFRN CC(C)c1ccc(C(=O)N2CCCC[C@@H]2c2cc(C(=O)NCc3cccnc3)no2)cc1 ZINC000061930055 563150571 /nfs/dbraw/zinc/15/05/71/563150571.db2.gz XYNXEBFMRZSYPV-JOCHJYFZSA-N 0 0 432.524 4.490 3 0 IIAFRN COc1cc(F)ccc1[C@@H](CNS(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1 ZINC000064303477 563152657 /nfs/dbraw/zinc/15/26/57/563152657.db2.gz WIXOLNPEGQOILP-HXUWFJFHSA-N 0 0 440.968 4.383 1 0 IIAFRN CCOC(=O)c1nn(C)c2c1CN(C(=O)c1cc(-c3ccccc3)nc3ccccc31)CC2 ZINC000064448616 563153411 /nfs/dbraw/zinc/15/34/11/563153411.db2.gz LBQLQLVKUSPXBQ-UHFFFAOYSA-N 0 0 440.503 4.011 1 0 IIAFRN Cc1cc(/C=C2\C(=O)Nc3ccc(F)cc32)c2ccccc(OCCN3CCOCC3)c1-2 ZINC000064539907 563155158 /nfs/dbraw/zinc/15/51/58/563155158.db2.gz CTTXJZSRPYTLCR-JCMHNJIXSA-N 0 0 432.495 4.443 1 0 IIAFRN COCCN(C)Cc1nc(-c2cn(CC3CCOCC3)c3c2cccc3Cl)ns1 ZINC000066105056 563158734 /nfs/dbraw/zinc/15/87/34/563158734.db2.gz SIRPBJFQIJRLJZ-UHFFFAOYSA-N 0 0 434.993 4.318 1 0 IIAFRN c1[nH]nc2ccc(CNc3ncccc3-c3nnc(Nc4ccc5c(c4)OCCO5)o3)cc12 ZINC000066114557 563159257 /nfs/dbraw/zinc/15/92/57/563159257.db2.gz XSLTXDDPGLKZEV-UHFFFAOYSA-N 0 0 441.451 4.135 1 0 IIAFRN Cc1ccc(NC(=S)NC(=O)Nc2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)cc1 ZINC000071295919 563161668 /nfs/dbraw/zinc/16/16/68/563161668.db2.gz MSTBZJWRMZSFHP-UHFFFAOYSA-N 0 0 444.516 4.243 1 0 IIAFRN Cc1cccc(C(=O)N2[C@H](C(C)C)COc3cc(Br)ccc3S2(=O)=O)c1 ZINC000072135117 563164056 /nfs/dbraw/zinc/16/40/56/563164056.db2.gz JNOMWYFBUIBRLE-INIZCTEOSA-N 0 0 438.343 4.006 1 0 IIAFRN C[C@]1([C@@H](O)c2ccc(F)cc2)NC(=S)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O ZINC000072175803 563165496 /nfs/dbraw/zinc/16/54/96/563165496.db2.gz RKJXBRFKVMNFMM-WMLDXEAASA-N 0 0 432.826 4.211 1 0 IIAFRN Cc1cccc(C)c1Oc1c(C(=O)N2CC[NH2+]CC2)c2ncccc2n1-c1ccccc1 ZINC000072183545 563167579 /nfs/dbraw/zinc/16/75/79/563167579.db2.gz FPFMCMNHOVBMLD-UHFFFAOYSA-N 0 0 426.520 4.480 1 0 IIAFRN COc1ccc([C@H]2Nn3c(nnc3-c3cc(OC)ccc3Br)S2)c(OC)c1 ZINC000073294971 563172053 /nfs/dbraw/zinc/17/20/53/563172053.db2.gz OZFNBKYVINJEAF-KRWDZBQOSA-N 0 0 449.330 4.081 1 0 IIAFRN CS(=O)(=O)c1ccc(Oc2c(Cl)cnn(Cc3cccc4ccccc43)c2=O)cc1 ZINC000073295627 563172054 /nfs/dbraw/zinc/17/20/54/563172054.db2.gz QBSSOLVLXSUDKP-UHFFFAOYSA-N 0 0 440.908 4.294 1 0 IIAFRN CNC(=O)[C@@H](Cc1ccccc1F)C[NH+]1CCC2(CC1)OCCc1cc(Cl)sc12 ZINC000084731599 563178621 /nfs/dbraw/zinc/17/86/21/563178621.db2.gz OKARYGQEKFKXKG-KRWDZBQOSA-N 0 0 436.980 4.009 1 0 IIAFRN NC(=O)[C@@H](Cc1ccccc1Cl)C[NH+]1CCC2(CC1)OCCc1cc(Cl)sc12 ZINC000084731586 563178638 /nfs/dbraw/zinc/17/86/38/563178638.db2.gz FLRKYWWRAFSSHA-INIZCTEOSA-N 0 0 439.408 4.263 1 0 IIAFRN COc1ccc(C2=NN(C(=O)[C@H]3COc4ccccc4O3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000095562004 563182478 /nfs/dbraw/zinc/18/24/78/563182478.db2.gz LIMLIMRSYUBBAB-ZJSXRUAMSA-N 0 0 432.451 4.352 1 0 IIAFRN COc1ccc(C2=NN(C(=O)[C@@H]3COc4ccccc4O3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000095562002 563182487 /nfs/dbraw/zinc/18/24/87/563182487.db2.gz LIMLIMRSYUBBAB-QPPBQGQZSA-N 0 0 432.451 4.352 1 0 IIAFRN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000095577931 563186450 /nfs/dbraw/zinc/18/64/50/563186450.db2.gz SXYCZGAPAXCYEA-NRFANRHFSA-N 0 0 444.959 4.101 1 0 IIAFRN OCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 ZINC000095580706 563187370 /nfs/dbraw/zinc/18/73/70/563187370.db2.gz BJNBXXVGCQPKSA-UHFFFAOYSA-N 0 0 448.335 4.438 1 0 IIAFRN Cc1c(OC2CC[NH+](C)CC2)ccc2cc(NC(=O)c3ccc([O-])c(Cl)c3)c(=O)oc12 ZINC000095581927 563187787 /nfs/dbraw/zinc/18/77/87/563187787.db2.gz MJMLEEGAKMDXDY-UHFFFAOYSA-N 0 0 442.899 4.186 1 0 IIAFRN COc1cc(O)c([C@@H](CC(=O)N2CCCC(C)(C)C2)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000095582463 563187865 /nfs/dbraw/zinc/18/78/65/563187865.db2.gz FSNDAMNIFUFOBQ-SFHVURJKSA-N 0 0 441.524 4.309 1 0 IIAFRN COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(Cl)cc2Cl)c[nH]1)C(C)C ZINC000095602478 563193227 /nfs/dbraw/zinc/19/32/27/563193227.db2.gz LHVRISIBNRKJFR-IRXDYDNUSA-N 0 0 439.343 4.428 1 0 IIAFRN Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1 ZINC000095921381 563195069 /nfs/dbraw/zinc/19/50/69/563195069.db2.gz ZVYCZICBBIUVHC-UHFFFAOYSA-N 0 0 430.552 4.426 1 0 in-vitro IIAFRN COc1ccccc1[C@@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2cc[nH]c2)cc1 ZINC000096177239 563196444 /nfs/dbraw/zinc/19/64/44/563196444.db2.gz MESOWKYWFARCJO-HSZRJFAPSA-N 0 0 442.519 4.433 1 0 IIAFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccsc2)nc2sc(C)cn21 ZINC000096906079 563197574 /nfs/dbraw/zinc/19/75/74/563197574.db2.gz SQWVHIJGUQBQRL-UHFFFAOYSA-N 0 0 443.550 4.014 1 0 IIAFRN Cc1cc(C)n2nc(SCc3nnc(SCc4ccc(F)cc4F)s3)nc2n1 ZINC000096928616 563198397 /nfs/dbraw/zinc/19/83/97/563198397.db2.gz RCRDSRMUDGLNKC-UHFFFAOYSA-N 0 0 436.538 4.455 1 0 IIAFRN CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)O/C2=C\c2ccc3c(c2)OCO3)cc1 ZINC000096929025 563198442 /nfs/dbraw/zinc/19/84/42/563198442.db2.gz SVGWMOICJNWSCA-HMAPJEAMSA-N 0 0 446.480 4.328 1 0 IIAFRN CNc1nc2ccc3nc(NC(=O)c4cc(OC)c(OC)c(OC)c4)sc3c2s1 ZINC000096929308 563198559 /nfs/dbraw/zinc/19/85/59/563198559.db2.gz RSZJCFNDMFFXBQ-UHFFFAOYSA-N 0 0 430.511 4.226 1 0 IIAFRN CN(C(=O)Cn1c(=O)oc2ccc(-c3ccc(C(F)(F)F)cc3)cc21)c1cccnc1 ZINC000096939241 563199987 /nfs/dbraw/zinc/19/99/87/563199987.db2.gz NBHUUOLTPNOKMR-UHFFFAOYSA-N 0 0 427.382 4.338 1 0 IIAFRN CCC(C)(C)C(=O)O[C@H]1CC(C)(C)O[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 ZINC000026502482 581095277 /nfs/dbraw/zinc/09/52/77/581095277.db2.gz SCTOXHHZCUZJNZ-WERFEQIOSA-N 0 0 438.605 4.411 1 0 IIAFRN CCOC(=O)C1=C2CC[C@@H](C(C)C)C=C2c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 ZINC000085595036 291381396 /nfs/dbraw/zinc/38/13/96/291381396.db2.gz MHCLJJCNCLDZEJ-VLIAUNLRSA-N 0 0 428.525 4.429 1 0 biogenic,in-vitro IIAFRN CC[C@@H](C)NC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1 ZINC000003670586 132267728 /nfs/dbraw/zinc/26/77/28/132267728.db2.gz LWOUEEYYBOPJHR-SZNDQCEHSA-N 0 0 446.345 4.178 1 0 IIAFRN CN(C)C(=O)[C@@H]1[C@@H]2NC(=S)N(c3cccc(Cl)c3)[C@@]1(C)Oc1ccc(Cl)cc12 ZINC000013497245 132347168 /nfs/dbraw/zinc/34/71/68/132347168.db2.gz DLLDPSOJJYXLHU-QKLQHJQFSA-N 0 0 436.364 4.242 1 0 IIAFRN Cc1ccc(C)c(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c1 ZINC000012637157 524116661 /nfs/dbraw/zinc/11/66/61/524116661.db2.gz PRCYJHLIYGBZRU-QFIPXVFZSA-N 0 0 449.580 4.387 3 0 IIAFRN Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C ZINC000008691152 526297076 /nfs/dbraw/zinc/29/70/76/526297076.db2.gz LJPGNXOIFNWKID-SIFCLUCFSA-N 0 0 431.964 4.299 1 0 IIAFRN CN(C)c1nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc21 ZINC000003961870 560191882 /nfs/dbraw/zinc/19/18/82/560191882.db2.gz FAIMGWSOSCFGRU-UHFFFAOYSA-N 0 0 425.483 4.127 1 0 in-vitro IIAFRN O=C(Nc1sc2c(c1C(=O)c1ccccc1Cl)CCN(C(=O)C1CC1)C2)C1CC1 ZINC000000591498 562918317 /nfs/dbraw/zinc/91/83/17/562918317.db2.gz UHJCLRMJVNIQDF-UHFFFAOYSA-N 0 0 428.941 4.276 1 0 IIAFRN CCOCn1nnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2cccc(NC(C)=O)c2)n1 ZINC000001554203 562922917 /nfs/dbraw/zinc/92/29/17/562922917.db2.gz HLAADJKKTATXSF-UHFFFAOYSA-N 0 0 448.458 4.286 1 0 IIAFRN Cn1c(=O)nc2n(-c3ccc(Cl)cc3)c(-c3ccccc3)c(-c3ccccc3)nc-2c1=O ZINC000001619734 562923261 /nfs/dbraw/zinc/92/32/61/562923261.db2.gz LZWQPVILMDOTME-UHFFFAOYSA-N 0 0 440.890 4.418 1 0 IIAFRN COc1cc([C@@H]2CC[C@@H](OCCCn3c(C)nc4cnccc43)O2)cc(OC)c1OC ZINC000003801635 562938316 /nfs/dbraw/zinc/93/83/16/562938316.db2.gz VMYSWDNNDBESMT-UGKGYDQZSA-N 0 0 427.501 4.050 1 0 IIAFRN O=C(Cc1cccs1)N(C[C@H]1CCCO1)[C@H](C(=O)NC1CCCC1)c1cccs1 ZINC000004411554 562943315 /nfs/dbraw/zinc/94/33/15/562943315.db2.gz CRZVIMUDNUKTIP-UTKZUKDTSA-N 0 0 432.611 4.160 3 0 IIAFRN CCc1ccccc1-n1c(N)c2c(C)nnc-2nc1SCC(=O)Nc1ccc(C)cc1 ZINC000008583597 562949812 /nfs/dbraw/zinc/94/98/12/562949812.db2.gz LGKCIHUKOLIJFK-UHFFFAOYSA-N 0 0 432.553 4.138 1 0 IIAFRN COc1ccc([C@@H](CC(=O)Nc2ncccc2C)N2Cc3ccccc3C2=O)cc1OC ZINC000008592276 562952306 /nfs/dbraw/zinc/95/23/06/562952306.db2.gz FBZOBWFMYHAAPA-HXUWFJFHSA-N 0 0 431.492 4.133 3 0 IIAFRN CCc1cccc(NC(=O)Cn2c3ccccc3c3nc(-c4cccc(F)c4)nn3c2=O)c1 ZINC000008601970 562955724 /nfs/dbraw/zinc/95/57/24/562955724.db2.gz GGOWQATUZDFFRN-UHFFFAOYSA-N 0 0 441.466 4.051 1 0 IIAFRN CC(=O)c1cccc(NC(=O)[C@H](C)n2c3c(c(C)nn3C)c(-c3ccccc3)cc2=O)c1 ZINC000008605205 562956690 /nfs/dbraw/zinc/95/66/90/562956690.db2.gz FAMWJJKPPNXPSZ-INIZCTEOSA-N 0 0 428.492 4.113 1 0 IIAFRN CCOC(=O)c1cnc2ccc(OCC)cc2c1N1CCN(c2ccccc2OC)CC1 ZINC000008680792 562961662 /nfs/dbraw/zinc/96/16/62/562961662.db2.gz ODXJBYAPVGQMJQ-UHFFFAOYSA-N 0 0 435.524 4.145 3 0 IIAFRN O=C(NCc1cccnc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 ZINC000012478328 562982299 /nfs/dbraw/zinc/98/22/99/562982299.db2.gz NNDIUUPVKUQUDC-OPYAIIAOSA-N 0 0 444.362 4.246 3 0 IIAFRN COC(=O)C1(C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1 ZINC000012726506 562983075 /nfs/dbraw/zinc/98/30/75/562983075.db2.gz KBGKBYKTUJJNAG-KRWDZBQOSA-N 0 0 436.936 4.413 3 0 IIAFRN CC(C)=CC[C@]12Oc3cc(O)ccc3[C@@]1(O)Oc1cc3c(c(O)c1C2=O)C=CC(C)(C)O3 ZINC000013108870 562984380 /nfs/dbraw/zinc/98/43/80/562984380.db2.gz GPSKVSZZHKDRDQ-JWQCQUIFSA-N 0 0 436.460 4.190 3 0 IIAFRN [O-][n+]1ccc(C[C@H](c2ccc(CO)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000013442095 562986531 /nfs/dbraw/zinc/98/65/31/562986531.db2.gz XGBRBTLQKWWZHQ-GOSISDBHSA-N 0 0 437.389 4.390 1 0 IIAFRN Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cc(N(C)C)ccc2C(=O)[O-])c1F ZINC000013474045 562988573 /nfs/dbraw/zinc/98/85/73/562988573.db2.gz XYRYJJLUWUCLDW-UHFFFAOYSA-N 0 0 442.422 4.301 1 0 IIAFRN COc1ccc(-c2cc(=O)c3cc(-c4cnco4)c(OC)cc3[nH]2)cc1N1CCN(C)CC1 ZINC000013487600 562989453 /nfs/dbraw/zinc/98/94/53/562989453.db2.gz KDJDYROTZGLUTJ-UHFFFAOYSA-N 0 0 446.507 4.031 1 0 IIAFRN O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1[C@H](CN1CCOCC1)c1ccccc1 ZINC000013488436 562989737 /nfs/dbraw/zinc/98/97/37/562989737.db2.gz NTNGSUZTJSVAHC-JOCHJYFZSA-N 0 0 428.454 4.456 1 0 IIAFRN CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1CCCC1 ZINC000013537727 562992561 /nfs/dbraw/zinc/99/25/61/562992561.db2.gz MYCAUYAHMJYCCG-SEIZEGDVSA-N 0 0 426.601 4.146 1 0 IIAFRN O=C(CC[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1)NCc1ccc(F)c(F)c1 ZINC000013594122 562996523 /nfs/dbraw/zinc/99/65/23/562996523.db2.gz GETVXSKGUFBOGE-MRXNPFEDSA-N 0 0 425.479 4.395 3 0 IIAFRN CC(C)(C)[C@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@@H](OCc2ccc(CO)cc2)C1 ZINC000013657347 562999456 /nfs/dbraw/zinc/99/94/56/562999456.db2.gz JTUAEFMENMPEQU-YADARESESA-N 0 0 449.551 4.181 3 0 IIAFRN CCC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@]21CC(c2ccccc2)=NO1 ZINC000013660492 562999566 /nfs/dbraw/zinc/99/95/66/562999566.db2.gz DKUWUZPFXLZTSK-XMMPIXPASA-N 0 0 438.911 4.250 3 0 IIAFRN Cc1sc2nc(CSCC(=O)Nc3ccc(OC(F)F)cc3)[nH]c(=O)c2c1C ZINC000013683164 563001022 /nfs/dbraw/zinc/00/10/22/563001022.db2.gz DHOZBFGECIYUAE-UHFFFAOYSA-N 0 0 425.482 4.075 3 0 IIAFRN O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(c2ccccc2)CC1 ZINC000013782623 563006869 /nfs/dbraw/zinc/00/68/69/563006869.db2.gz DSXRNFYZQWFLRJ-UHFFFAOYSA-N 0 0 437.543 4.027 1 0 IIAFRN O=C(C[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O)OCc1ccncc1 ZINC000013860452 563012577 /nfs/dbraw/zinc/01/25/77/563012577.db2.gz VWLQCYRBHRSNKF-FQEVSTJZSA-N 0 0 437.858 4.166 1 0 IIAFRN CC(C)=CC[C@@H](Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)[C@H](C)CO ZINC000014711662 563014969 /nfs/dbraw/zinc/01/49/69/563014969.db2.gz ZKKGYEOMZNZTOJ-USGALAMMSA-N 0 0 442.508 4.359 1 0 IIAFRN CCN1c2ncccc2C(=O)Nc2c(C3OCCCO3)cc(-c3cccc(OC)c3)nc21 ZINC000014943461 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COc1ccc(OC)c(NC(=O)[C@@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)c1 ZINC000061925823 563149806 /nfs/dbraw/zinc/14/98/06/563149806.db2.gz LCGGVFIWOUDQKW-HSZRJFAPSA-N 0 0 442.943 4.409 3 0 IIAFRN COc1ccc(NC(=O)c2sc(=O)n(Cc3ccc(F)c(Cl)c3)c2C)cc1OC ZINC000061925993 563149824 /nfs/dbraw/zinc/14/98/24/563149824.db2.gz JLYWUZCDRYCNDC-UHFFFAOYSA-N 0 0 436.892 4.329 3 0 IIAFRN CCCCN(C=O)c1c(CC)nc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cn21 ZINC000061930275 563150550 /nfs/dbraw/zinc/15/05/50/563150550.db2.gz OTYDXZUKZBQRLT-UHFFFAOYSA-N 0 0 431.540 4.113 3 0 IIAFRN Cc1cccc(C(=O)N2[C@@H](C(C)C)COc3cc(Br)ccc3S2(=O)=O)c1 ZINC000061931079 563150764 /nfs/dbraw/zinc/15/07/64/563150764.db2.gz JNOMWYFBUIBRLE-MRXNPFEDSA-N 0 0 438.343 4.006 3 0 IIAFRN CCCCN1C[C@@H](COCc2ccccc2)Oc2cccc(N3CCCC3)c2S1(=O)=O ZINC000061931241 563150791 /nfs/dbraw/zinc/15/07/91/563150791.db2.gz SOCNRIDPEAIKAT-NRFANRHFSA-N 0 0 444.597 4.055 3 0 IIAFRN Cc1cc(NC(=O)C[S@](=O)c2cn(Cc3cccc(Cl)c3)c3ccccc23)no1 ZINC000061947082 563151373 /nfs/dbraw/zinc/15/13/73/563151373.db2.gz FOCOFLINVBNUNP-GDLZYMKVSA-N 0 0 427.913 4.386 3 0 IIAFRN CCOc1nc2ccccc2nc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000066066569 563157207 /nfs/dbraw/zinc/15/72/07/563157207.db2.gz XPULFEAVXCHIQJ-UHFFFAOYSA-N 0 0 430.430 4.010 1 0 IIAFRN CCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccc(Cl)c(Cl)c2)C1=O ZINC000066099382 563158095 /nfs/dbraw/zinc/15/80/95/563158095.db2.gz IGVWGAIUCZQZHY-RXVVDRJESA-N 0 0 428.319 4.180 1 0 IIAFRN C[C@@H]1CC[C@@H]2C(=O)N(CC3CCCCC3)C[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 ZINC000066139057 563159521 /nfs/dbraw/zinc/15/95/21/563159521.db2.gz GLIXELMHUWCKJA-ZJMJOCHXSA-N 0 0 449.433 4.374 1 0 IIAFRN CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3)ncc1Cl ZINC000066251244 563159885 /nfs/dbraw/zinc/15/98/85/563159885.db2.gz BMHPQMHATYLSKA-UHFFFAOYSA-N 0 0 442.882 4.310 1 0 IIAFRN Cc1cc(C[N@@H+]2CC[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)ccc1OCC(=O)[O-] ZINC000066251987 563160066 /nfs/dbraw/zinc/16/00/66/563160066.db2.gz NQYTVFWRKWTMJR-OAHLLOKOSA-N 0 0 437.323 4.226 1 0 IIAFRN CCn1c2cccnc2n([C@H]2CCCN(c3nccc(-c4ccc(Cl)s4)n3)C2)c1=O ZINC000071330026 563162451 /nfs/dbraw/zinc/16/24/51/563162451.db2.gz LUUJSZJFOWCYDK-AWEZNQCLSA-N 0 0 440.960 4.231 1 0 IIAFRN C(=C/c1ccccc1)\CN1CCN([C@H](c2cccs2)c2nnnn2C2CCCC2)CC1 ZINC000072138590 563164362 /nfs/dbraw/zinc/16/43/62/563164362.db2.gz FUIUZGKAQLNENV-PQCQUMGKSA-N 0 0 434.613 4.270 3 0 IIAFRN CSCC[C@@H](c1nnnn1C1CCCCC1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000072141140 563164577 /nfs/dbraw/zinc/16/45/77/563164577.db2.gz OCGVGPTYTOMPEO-HDFUYHJRSA-N 0 0 440.661 4.304 3 0 IIAFRN CCOc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccc(F)cc1 ZINC000072177832 563166122 /nfs/dbraw/zinc/16/61/22/563166122.db2.gz LYXXXDFYSLWGHB-UHFFFAOYSA-N 0 0 434.920 4.311 1 0 IIAFRN COc1cc(-c2nc(CN3CCN(c4ccc(C)c(C)c4)CC3)co2)cc(OC)c1OC ZINC000072180283 563166870 /nfs/dbraw/zinc/16/68/70/563166870.db2.gz IKOIQMBWICOSEI-UHFFFAOYSA-N 0 0 437.540 4.306 1 0 IIAFRN O=c1ccn(CCOc2cc(Cl)cc(Cl)c2Oc2ccccc2Cl)c(=O)[nH]1 ZINC000073158085 563169217 /nfs/dbraw/zinc/16/92/17/563169217.db2.gz IVJBKRFWINFJSY-UHFFFAOYSA-N 0 0 427.671 4.368 1 0 IIAFRN COc1ccc(Nc2ncc3c(n2)-c2ccc(C(F)(F)F)cc2NC(=O)C3)cc1OC ZINC000073198486 563169996 /nfs/dbraw/zinc/16/99/96/563169996.db2.gz RKTKQLKLFLJLGG-UHFFFAOYSA-N 0 0 430.386 4.418 1 0 IIAFRN CN(C)c1ncccc1[C@H](OC1CN(C(=O)N2CCCCC2)C1)c1ccc(Cl)cc1 ZINC000073279804 563171813 /nfs/dbraw/zinc/17/18/13/563171813.db2.gz ZDGLZBVBKYHHGT-OAQYLSRUSA-N 0 0 428.964 4.197 1 0 IIAFRN COc1cccc(CNC(=O)c2ccc(Oc3ncnc4cc(OC)c(OC)cc43)cc2)c1 ZINC000082158390 563173976 /nfs/dbraw/zinc/17/39/76/563173976.db2.gz MSJCVIDKNLTFQF-UHFFFAOYSA-N 0 0 445.475 4.378 1 0 IIAFRN COc1ccc(OC)c(CN(C(=O)CF)c2ccccc2S(=O)(=O)c2ccccc2)c1 ZINC000084689775 563176214 /nfs/dbraw/zinc/17/62/14/563176214.db2.gz RPURQPRZKZKJCN-UHFFFAOYSA-N 0 0 443.496 4.039 1 0 IIAFRN COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)c3cccnc3)cc2C1 ZINC000084724762 563178086 /nfs/dbraw/zinc/17/80/86/563178086.db2.gz OOJKFQARQICRJW-FQEVSTJZSA-N 0 0 442.924 4.288 1 0 IIAFRN c1ccc(-n2nnnc2SCCCCCCSc2nnnn2-c2ccccc2)cc1 ZINC000090628469 563180595 /nfs/dbraw/zinc/18/05/95/563180595.db2.gz FROJBVRXGCFTLM-UHFFFAOYSA-N 0 0 438.586 4.083 1 0 IIAFRN Cn1c2ccccc2nc1Nc1ccc(Oc2nccnc2N2CCC(CO)CC2)cc1 ZINC000095558463 563181832 /nfs/dbraw/zinc/18/18/32/563181832.db2.gz INXUVXTYVWYKEQ-UHFFFAOYSA-N 0 0 430.512 4.108 1 0 IIAFRN COc1ccc(C2=NN(C(=O)[C@H]3COc4ccccc4O3)[C@H](c3ccccc3F)C2)cc1 ZINC000095560487 563182293 /nfs/dbraw/zinc/18/22/93/563182293.db2.gz IKPRHLCEJHFKOO-XUZZJYLKSA-N 0 0 432.451 4.352 1 0 IIAFRN O=c1nc(N(Cc2cccnc2)c2cccnc2)oc2c(OCc3cccnc3)cccc12 ZINC000095563823 563183012 /nfs/dbraw/zinc/18/30/12/563183012.db2.gz GRBGZWQVUFTGOF-UHFFFAOYSA-N 0 0 437.459 4.290 1 0 IIAFRN CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(Cc2ccccc2)C1=O ZINC000095571297 563184528 /nfs/dbraw/zinc/18/45/28/563184528.db2.gz CEHYFUDGXXDJTQ-FQRUVTKNSA-N 0 0 440.584 4.205 3 0 IIAFRN Cc1c2c(cn1Cc1ccccc1)CCc1cc(S(=O)(=O)c3ccccc3)c(=O)[nH]c1-2 ZINC000095576318 563185945 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4.264 1 0 IIAFRN COC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@H]1c1ccccc1 ZINC000095599048 563192335 /nfs/dbraw/zinc/19/23/35/563192335.db2.gz VLPCUSCOIYKIDH-SFHVURJKSA-N 0 0 431.355 4.328 3 0 IIAFRN COCCNc1nc2c(c(=O)n1CCc1ccc(OC)cc1)C(C)(C)Cc1ccccc1-2 ZINC000095602493 563193239 /nfs/dbraw/zinc/19/32/39/563193239.db2.gz YDGFMXRFYXGHBT-UHFFFAOYSA-N 0 0 433.552 4.054 1 0 IIAFRN CCc1c(C)sc(NC(=O)c2ccc(I)cc2)c1C(=O)OC ZINC000095605343 563193958 /nfs/dbraw/zinc/19/39/58/563193958.db2.gz YYNJSKKEOLBWFK-UHFFFAOYSA-N 0 0 429.279 4.262 1 0 IIAFRN O=C(Nc1cccnc1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1 ZINC000096258244 563196553 /nfs/dbraw/zinc/19/65/53/563196553.db2.gz KWQYOYGXHUDXPO-UHFFFAOYSA-N 0 0 444.579 4.470 1 0 IIAFRN C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2[C@H](C[C@@H](O)c2ccccc2)S1(=O)=O ZINC000062224263 581094937 /nfs/dbraw/zinc/09/49/37/581094937.db2.gz SUODWKMMJQIJQB-RVHYNSKXSA-N 0 0 431.945 4.065 1 0 IIAFRN CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C(=O)[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 ZINC000026501214 581095380 /nfs/dbraw/zinc/09/53/80/581095380.db2.gz CZHGSNWZXTVGFC-MAZZSXRESA-N 0 0 436.589 4.069 1 0 IIAFRN C/C=C(\C)C[C@H](C)C[C@H](C)[C@H]1OC(=O)CC[C@@H]1OC(=O)/C=C/C(C)=C/[C@@H](CO)CCO ZINC000095919108 291377681 /nfs/dbraw/zinc/37/76/81/291377681.db2.gz OCXVGVTWMGMEPW-HUQFMUPGSA-N 0 0 436.589 4.116 1 0 biogenic,in-vitro IIAFRN CCCC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(C)=O)c(O)c1-c1ccc(O)cc1 ZINC000014721714 291381108 /nfs/dbraw/zinc/38/11/08/291381108.db2.gz BSJOLHMOYJHLCD-UHFFFAOYSA-N 0 0 438.432 4.474 1 0 biogenic,in-vitro IIAFRN CCN(C(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(N)c1)c1cccc(C)c1 ZINC000009490174 132319273 /nfs/dbraw/zinc/31/92/73/132319273.db2.gz HWPJBSCXDBPLFY-CTNGQTDRSA-N 0 0 442.563 4.029 1 0 IIAFRN COc1ccc([C@@H](CC(=O)Nc2cc(C)ccn2)N2Cc3ccccc3C2=O)cc1OC ZINC000020561189 525171775 /nfs/dbraw/zinc/17/17/75/525171775.db2.gz IDPHRDUOXPVKNB-HXUWFJFHSA-N 0 0 431.492 4.133 1 0 IIAFRN CC(C)C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N12 ZINC000001656507 562924042 /nfs/dbraw/zinc/92/40/42/562924042.db2.gz LFLATYJCVQVKIN-SMIHKQSGSA-N 0 0 440.547 4.231 1 0 IIAFRN CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccccc2)=NN1 ZINC000003786520 562937922 /nfs/dbraw/zinc/93/79/22/562937922.db2.gz NPLHDPAQRZJWHX-UHFFFAOYSA-N 0 0 446.377 4.405 1 0 IIAFRN C[C@@]12CC[C@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@H]2OC1(O)C(=O)c2ccccc2C1=O ZINC000003954116 562939867 /nfs/dbraw/zinc/93/98/67/562939867.db2.gz PSDYWXVFQWCFEU-VMMXZFTCSA-N 0 0 434.532 4.281 1 0 IIAFRN CC1(C)Oc2ccccc2N2Oc3c(O)n(-c4ccccc4)c(O)c3[C@]21c1ccccc1 ZINC000005811706 562944806 /nfs/dbraw/zinc/94/48/06/562944806.db2.gz JEWILVCSPHLTRP-UFPGJGBJSA-N 0 0 426.472 4.063 1 0 IIAFRN COc1ccc([C@H](CC(=O)Nc2ncccc2C)N2Cc3ccccc3C2=O)cc1OC ZINC000008592273 562952314 /nfs/dbraw/zinc/95/23/14/562952314.db2.gz FBZOBWFMYHAAPA-FQEVSTJZSA-N 0 0 431.492 4.133 3 0 IIAFRN COc1ccc2cc(C(=O)COC(=O)COc3ccc4c(C)cc(=O)oc4c3)ccc2c1 ZINC000008692114 562963619 /nfs/dbraw/zinc/96/36/19/562963619.db2.gz GVYINDNIOARJCO-UHFFFAOYSA-N 0 0 432.428 4.068 3 0 IIAFRN C[C@H]1CN(CCC(=O)N[C@@H](c2cccnc2)C(F)(F)F)Cc2cc(Cl)ccc2O1 ZINC000011911285 562979795 /nfs/dbraw/zinc/97/97/95/562979795.db2.gz ZOCMOUXRFBBTDE-DJJJIMSYSA-N 0 0 427.854 4.128 1 0 IIAFRN COc1cc2[nH]c(-c3ccc4c(c3)[C@@H](N3CCOCC3)CC4)cc(=O)c2cc1-c1cnco1 ZINC000012354304 562981209 /nfs/dbraw/zinc/98/12/09/562981209.db2.gz KDOVOYNQTDQUFK-QHCPKHFHSA-N 0 0 443.503 4.178 1 0 IIAFRN O=C(N[C@@H](NC(=S)Nc1cccnc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 ZINC000013588815 562996098 /nfs/dbraw/zinc/99/60/98/562996098.db2.gz NGYTUKPJYXGBDF-ZDUSSCGKSA-N 0 0 438.167 4.148 1 0 IIAFRN Cc1csc(N2CCC[C@@H]2c2nc3cc(C(F)(F)F)ccc3n2CCOCCO)n1 ZINC000012489959 562982490 /nfs/dbraw/zinc/98/24/90/562982490.db2.gz ICFNYIGWXLZHJT-QGZVFWFLSA-N 0 0 440.491 4.170 3 0 IIAFRN CN1N=C(C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]2c2c(F)cccc2Cl)CCC1=O ZINC000012593175 562982772 /nfs/dbraw/zinc/98/27/72/562982772.db2.gz OWQTUKBVECSRCH-QFIPXVFZSA-N 0 0 438.890 4.043 3 0 IIAFRN Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OCCCc2ccc(Cl)cc2)cc1 ZINC000013441778 562986377 /nfs/dbraw/zinc/98/63/77/562986377.db2.gz UXTAFOLXBYSACK-OAQYLSRUSA-N 0 0 435.973 4.368 1 0 IIAFRN O=C(OCCCc1ccccc1)[C@@H]1CCCN1C(=S)NC12CC3CC(CC(C3)C1)C2 ZINC000013441756 562986388 /nfs/dbraw/zinc/98/63/88/562986388.db2.gz FDSYYPJIKPJSRL-UQQXROCHSA-N 0 0 426.626 4.470 1 0 IIAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCCSCCCOCCc1ccccc1)ccc2[O-] ZINC000013524308 562991531 /nfs/dbraw/zinc/99/15/31/562991531.db2.gz XTGLQNNUNJICLC-UHFFFAOYSA-N 0 0 446.638 4.200 1 0 IIAFRN Cc1noc(-c2nnc3c4c(c(OCc5cc6ccccc6cn5)nn23)C2CCC4CC2)n1 ZINC000013580809 562994474 /nfs/dbraw/zinc/99/44/74/562994474.db2.gz CDRADZRGYBTOKU-UHFFFAOYSA-N 0 0 439.479 4.365 1 0 IIAFRN CCN(CC)c1nc2c(nc(N(CC)CC)nc2N2CCCCC2)c(N2CCCCC2)n1 ZINC000013583290 562994834 /nfs/dbraw/zinc/99/48/34/562994834.db2.gz POHHNTLAOYPIMU-UHFFFAOYSA-N 0 0 440.640 4.093 1 0 IIAFRN CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO ZINC000013634993 562998220 /nfs/dbraw/zinc/99/82/20/562998220.db2.gz DQLRPWYRMDAROD-ZTEVPRNISA-N 0 0 449.503 4.181 3 0 IIAFRN CC(C)[C@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O ZINC000013659541 562999454 /nfs/dbraw/zinc/99/94/54/562999454.db2.gz AAHIQHMZMVVGBW-GOTSBHOMSA-N 0 0 440.548 4.445 3 0 IIAFRN COc1cc(NC(=O)c2ccc(N)nc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000013682519 563000957 /nfs/dbraw/zinc/00/09/57/563000957.db2.gz IEFOVQIVXFYKBQ-UHFFFAOYSA-N 0 0 430.386 4.196 3 0 IIAFRN Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(C(C)C)nn(C)c3N(C)C(=O)C2)cc1 ZINC000013743178 563003597 /nfs/dbraw/zinc/00/35/97/563003597.db2.gz BPNPMMVCCDWIJE-UHFFFAOYSA-N 0 0 427.512 4.073 1 0 IIAFRN COc1ccc([C@]2(O)OC(=O)C(c3ccc(OC)c(OC)c3)=C2Cc2ccccc2)cc1 ZINC000013761536 563005181 /nfs/dbraw/zinc/00/51/81/563005181.db2.gz LXPHVGHGSNLHAG-SANMLTNESA-N 0 0 432.472 4.111 1 0 IIAFRN CN1C2=NC3(CCCC3)CN2c2nc(Cc3ccccc3)n(Cc3ccccc3)c2C1=O ZINC000013763709 563005503 /nfs/dbraw/zinc/00/55/03/563005503.db2.gz KZMAVTMLFFMUKF-UHFFFAOYSA-N 0 0 425.536 4.097 1 0 IIAFRN CCCCN(CC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1S(C)(=O)=O ZINC000013795068 563007258 /nfs/dbraw/zinc/00/72/58/563007258.db2.gz DJHVJHLSOXAPQG-UHFFFAOYSA-N 0 0 429.590 4.277 1 0 IIAFRN CS(=O)(=O)c1ccc(-c2nn3c(ncc4c3CCCC4=O)c2-c2ccc(F)cc2)cc1 ZINC000013861621 563012822 /nfs/dbraw/zinc/01/28/22/563012822.db2.gz JSXPRTAVFXPMQD-UHFFFAOYSA-N 0 0 435.480 4.125 1 0 IIAFRN OCCCNc1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1 ZINC000014947951 563015492 /nfs/dbraw/zinc/01/54/92/563015492.db2.gz LZJBQFGZJIYHES-UHFFFAOYSA-N 0 0 437.397 4.313 1 0 IIAFRN Nc1nc(N)c(-c2ccc(NC(=O)c3ccsc3)cc2)c(COCc2ccccc2)n1 ZINC000014970721 563016535 /nfs/dbraw/zinc/01/65/35/563016535.db2.gz WMIRSHGNCSPTIB-UHFFFAOYSA-N 0 0 431.521 4.339 1 0 IIAFRN C[C@](O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F ZINC000014976843 563017107 /nfs/dbraw/zinc/01/71/07/563017107.db2.gz DKJFEFWRUFUJLQ-HNNXBMFYSA-N 0 0 427.366 4.214 1 0 IIAFRN CCc1c(C)[nH]c2c1C(=O)C[C@@H](CN1CCN(CCCC(=O)c3ccc(F)cc3)CC1)C2 ZINC000022925173 563025763 /nfs/dbraw/zinc/02/57/63/563025763.db2.gz NWIRMMHLUWBLSN-IBGZPJMESA-N 0 0 439.575 4.050 1 0 IIAFRN O=C1CCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000022940778 563026848 /nfs/dbraw/zinc/02/68/48/563026848.db2.gz YWYGXPHDDJVFRM-LADGPHEKSA-N 0 0 441.978 4.296 1 0 IIAFRN CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1Cl ZINC000026657899 563034864 /nfs/dbraw/zinc/03/48/64/563034864.db2.gz JYXBWLGZJRRBHX-MRXNPFEDSA-N 0 0 449.743 4.152 1 0 IIAFRN CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1Cl ZINC000026657905 563034905 /nfs/dbraw/zinc/03/49/05/563034905.db2.gz JYXBWLGZJRRBHX-INIZCTEOSA-N 0 0 449.743 4.152 1 0 IIAFRN CCCCCCOc1c(Br)cc(C[NH2+]CCC[P@@](=O)([O-])O)cc1OC ZINC000027107883 563040008 /nfs/dbraw/zinc/04/00/08/563040008.db2.gz WFMGEMPWKRJJHM-UHFFFAOYSA-N 0 0 438.299 4.074 1 0 IIAFRN Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCCNC(=O)CCCCC1CCCC1)O2 ZINC000027425519 563042245 /nfs/dbraw/zinc/04/22/45/563042245.db2.gz DICRZYWLTDTDNL-SANMLTNESA-N 0 0 444.616 4.384 1 0 IIAFRN CC(C)(C)c1cc(I)c2c(c1)C[NH2+]C1(CCC(C(=O)[O-])CC1)O2 ZINC000027655603 563045323 /nfs/dbraw/zinc/04/53/23/563045323.db2.gz SDVSYVHZGXZLLS-UHFFFAOYSA-N 0 0 429.298 4.042 1 0 IIAFRN COc1cc2nc(NCCCCCCCCNC(=O)c3ccco3)nc(N)c2cc1OC ZINC000027630079 563044719 /nfs/dbraw/zinc/04/47/19/563044719.db2.gz PSDGKWLHFHUVBA-UHFFFAOYSA-N 0 0 441.532 4.005 1 0 IIAFRN CC1=C(S[C@@H]2CCOC2=O)[C@@]2(C)C[C@H](O)[C@@]3(F)[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]2C1 ZINC000027712177 563045628 /nfs/dbraw/zinc/04/56/28/563045628.db2.gz JBNWTNXLSLDHLW-IFNKBIAVSA-N 0 0 432.557 4.290 1 0 IIAFRN CCCc1c(O)c(C(C)=O)ccc1OCc1ccc(-c2nn[nH]n2)c(Br)c1 ZINC000027881809 563047863 /nfs/dbraw/zinc/04/78/63/563047863.db2.gz JHQVWCYRBSTVPI-UHFFFAOYSA-N 0 0 431.290 4.069 1 0 IIAFRN CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)C(=O)C[C@@H]1SC[C@@H](C)O ZINC000027989979 563048986 /nfs/dbraw/zinc/04/89/86/563048986.db2.gz GJDCLEKEHAGYTF-HSFPJMGLSA-N 0 0 440.646 4.461 1 0 IIAFRN CCCCc1nn(CC)c(C(=O)NC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000028244366 563052145 /nfs/dbraw/zinc/05/21/45/563052145.db2.gz OTDWDRRWRHNHTJ-UHFFFAOYSA-N 0 0 443.555 4.043 1 0 IIAFRN O[C@@]1(c2cccc(COc3ccc4c(cncc4-c4ccoc4)c3)n2)C[C@@H]2OC[C@H](C1)O2 ZINC000028252848 563052213 /nfs/dbraw/zinc/05/22/13/563052213.db2.gz PWOBQFFALARCEM-BUUDZMLXSA-N 0 0 430.460 4.192 1 0 IIAFRN NC(=[NH2+])c1ccc2scc([C@H](Cc3ccccc3)C(=O)N[C@@H]3CCCC[C@H]3C(=O)[O-])c2c1 ZINC000028347282 563053143 /nfs/dbraw/zinc/05/31/43/563053143.db2.gz QSCIZBQDANXSKY-SLYNCCJLSA-N 0 0 449.576 4.271 1 0 IIAFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1Cc1c(C(=O)NCc3ccccn3)n[nH]c12 ZINC000028525663 563056723 /nfs/dbraw/zinc/05/67/23/563056723.db2.gz HUEZAYQWEHAOOR-URNZLVBDSA-N 0 0 428.536 4.010 1 0 IIAFRN CC(=O)N1CC[C@H](C)c2cc(F)cc(CCN3CCN(c4noc5ccccc54)CC3)c21 ZINC000028528157 563057142 /nfs/dbraw/zinc/05/71/42/563057142.db2.gz DXQITHRANRYTGO-KRWDZBQOSA-N 0 0 436.531 4.192 1 0 IIAFRN COc1ccc(CNc2ncccc2-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)cc1 ZINC000028529755 563057342 /nfs/dbraw/zinc/05/73/42/563057342.db2.gz YBFBAVIZQLJLOB-UHFFFAOYSA-N 0 0 430.468 4.002 1 0 IIAFRN COc1cc(OC)cc(Oc2cnccc2-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)c1 ZINC000028530383 563057578 /nfs/dbraw/zinc/05/75/78/563057578.db2.gz HOLMHTRKIBRHPE-UHFFFAOYSA-N 0 0 447.451 4.191 1 0 IIAFRN O=C(NC(=O)c1ccccc1)Nc1ccc(Sc2ncc(Br)cn2)cc1 ZINC000028572606 563059674 /nfs/dbraw/zinc/05/96/74/563059674.db2.gz FBGNTILQINLUGN-UHFFFAOYSA-N 0 0 429.299 4.352 1 0 IIAFRN CNc1ccc(/C=C/c2cnc(OCCOCCOCCF)c(Br)c2)cc1 ZINC000028644047 563060610 /nfs/dbraw/zinc/06/06/10/563060610.db2.gz BVYDHFIWSSIQNH-NSCUHMNNSA-N 0 0 439.325 4.438 1 0 IIAFRN O=C(Cc1ccccc1OCC(F)(F)F)N1CCC(N2C(=O)OCc3ccccc32)CC1 ZINC000028759631 563063544 /nfs/dbraw/zinc/06/35/44/563063544.db2.gz LPORDOXFUPBWBR-UHFFFAOYSA-N 0 0 448.441 4.318 1 0 IIAFRN O=C(Nc1cccc(Cl)c1)Nc1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12 ZINC000028862602 563066875 /nfs/dbraw/zinc/06/68/75/563066875.db2.gz YKKWZIMOHYFXIC-UHFFFAOYSA-N 0 0 430.855 4.307 1 0 IIAFRN CCc1ncnc(N[C@@H](C)c2ccc(NC(=O)N(C)CCCN(C)C(C)=O)cc2)c1Cl ZINC000028887857 563068215 /nfs/dbraw/zinc/06/82/15/563068215.db2.gz HKIKJXYNULKVNR-HNNXBMFYSA-N 0 0 446.983 4.198 1 0 IIAFRN O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(-c6ccno6)n5)cc4c32)CCC1 ZINC000028897363 563068820 /nfs/dbraw/zinc/06/88/20/563068820.db2.gz MUPYJWFHURBOHO-UHFFFAOYSA-N 0 0 426.457 4.472 1 0 IIAFRN O=C(Nc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ncsc1NCc1ccncc1 ZINC000028951839 563069723 /nfs/dbraw/zinc/06/97/23/563069723.db2.gz PIMSTQWPHQNTGW-UHFFFAOYSA-N 0 0 440.378 4.359 1 0 IIAFRN CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3C[C@H](C4=CCOC4=O)O[C@]3(C)CC[C@@H]2[C@]1(C)CO ZINC000028956215 563070238 /nfs/dbraw/zinc/07/02/38/563070238.db2.gz YZMGEFFHFZJEGF-NZHHMDKPSA-N 0 0 448.600 4.334 1 0 IIAFRN CS(=O)(=O)Cc1cccc(-c2ccc3c(c2)ncc(C(N)=O)c3Nc2ccccc2)c1 ZINC000028960610 563070662 /nfs/dbraw/zinc/07/06/62/563070662.db2.gz GTWBZMKZUHHJEY-UHFFFAOYSA-N 0 0 431.517 4.289 1 0 IIAFRN CC(C)(C)c1ccc([C@@H]2CCO[P@@](=O)(COCCn3cnc4c3ncnc4N)O2)cc1 ZINC000028974269 563071354 /nfs/dbraw/zinc/07/13/54/563071354.db2.gz QOKTYMJRBYTWTA-MYGHRHJXSA-N 0 0 445.460 4.051 1 0 IIAFRN COc1c(-c2nnc(-c3ccccc3S(C)(=O)=O)n2C)ccc2ccc(Cl)cc21 ZINC000029042814 563072261 /nfs/dbraw/zinc/07/22/61/563072261.db2.gz XPWYDHMUYFJZEX-UHFFFAOYSA-N 0 0 427.913 4.368 1 0 IIAFRN COc1ccc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc1OC ZINC000029128162 563075025 /nfs/dbraw/zinc/07/50/25/563075025.db2.gz XZMJQJMORVMAJZ-UHFFFAOYSA-N 0 0 447.495 4.046 1 0 IIAFRN O=C(NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc([C@H]2CN3CCSC3=N2)c1 ZINC000029394150 563079053 /nfs/dbraw/zinc/07/90/53/563079053.db2.gz HGGCETLUDIYCKT-MRXNPFEDSA-N 0 0 434.443 4.127 1 0 IIAFRN O=C(N[C@@H]1N=C(c2ccccc2F)c2ccccc2-n2cnnc21)OCc1ccccc1 ZINC000029481854 563081135 /nfs/dbraw/zinc/08/11/35/563081135.db2.gz IIZDGDGVLCDGEG-QFIPXVFZSA-N 0 0 427.439 4.182 1 0 IIAFRN CC1(C)OC[C@@H](CO[C@@H]2N=C(c3ccccc3Cl)c3cc(Cl)ccc3NC2=O)O1 ZINC000033825678 563084787 /nfs/dbraw/zinc/08/47/87/563084787.db2.gz VBZYZPGFGASZPJ-XCLFUZPHSA-N 0 0 435.307 4.277 1 0 IIAFRN O=C(OCc1ccccc1)N1CCCC[C@H]1CNc1nccc(-n2cnc3ccccc32)n1 ZINC000033998878 563085239 /nfs/dbraw/zinc/08/52/39/563085239.db2.gz AKPVKDIRANWWPM-FQEVSTJZSA-N 0 0 442.523 4.419 1 0 IIAFRN C[C@H](O)c1cnc(N2CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c(Cl)c1 ZINC000034642398 563086685 /nfs/dbraw/zinc/08/66/85/563086685.db2.gz DQGYMDLWMZMJJV-NSHDSACASA-N 0 0 425.842 4.010 1 0 IIAFRN CC(C)N(c1ccc([C@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(N)ccc1Cl ZINC000034891749 563088486 /nfs/dbraw/zinc/08/84/86/563088486.db2.gz RUOJKVSVEWINHU-KRWDZBQOSA-N 0 0 436.883 4.296 1 0 IIAFRN O=C(c1ccc(Br)o1)N1CCCC[C@H]1c1nnn(-c2cccc(Cl)c2)n1 ZINC000034999123 563088693 /nfs/dbraw/zinc/08/86/93/563088693.db2.gz DXELGXFXHMQBIZ-ZDUSSCGKSA-N 0 0 436.697 4.039 1 0 IIAFRN O=C([C@@H]1CC(=O)N(C2CCCCC2)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000035015262 563088788 /nfs/dbraw/zinc/08/87/88/563088788.db2.gz NWCWYTSDVFDXBH-XMMPIXPASA-N 0 0 445.607 4.101 1 0 IIAFRN O=C1CCCN1CCO[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 ZINC000035064317 563089083 /nfs/dbraw/zinc/08/90/83/563089083.db2.gz CBVUJGURZFOLKP-HHHXNRCGSA-N 0 0 426.516 4.183 1 0 IIAFRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)[C@H]1c1[nH]c(CC)nc1Cl ZINC000035971144 563090608 /nfs/dbraw/zinc/09/06/08/563090608.db2.gz FQXBWKQCXFBBLO-IBGZPJMESA-N 0 0 443.931 4.167 1 0 IIAFRN Cc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)Nc3ncnc(N4CCCCC4)c32)cc1 ZINC000036382420 563093898 /nfs/dbraw/zinc/09/38/98/563093898.db2.gz XBDZXJWGPSFRSW-JOCHJYFZSA-N 0 0 427.552 4.345 3 0 IIAFRN CCOC(=O)[C@]12Cc3cc4c(cc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12)OCO4 ZINC000036382896 563094123 /nfs/dbraw/zinc/09/41/23/563094123.db2.gz CORKOVZOKDYOSA-SQHAQQRYSA-N 0 0 441.483 4.170 3 0 IIAFRN C[C@@H](Oc1cc(-c2cnc3ccccn32)sc1C(N)=O)c1ccc(CO)cc1Cl ZINC000038210204 563096989 /nfs/dbraw/zinc/09/69/89/563096989.db2.gz IJPYPJLGUTXXRY-GFCCVEGCSA-N 0 0 427.913 4.447 1 0 IIAFRN COc1ccc(OC)c(CN2C(=O)CS[C@@H]2c2ccc(F)c(Br)c2)c1 ZINC000040391886 563099820 /nfs/dbraw/zinc/09/98/20/563099820.db2.gz WHNXOEMYTQFDEH-GOSISDBHSA-N 0 0 426.307 4.380 1 0 IIAFRN COc1cc2ncn(-c3cc(OCCCc4ccccc4)c(C(N)=O)s3)c2cc1OC ZINC000040406434 563101349 /nfs/dbraw/zinc/10/13/49/563101349.db2.gz ZRDJTQFOUXSKBC-UHFFFAOYSA-N 0 0 437.521 4.215 1 0 IIAFRN COc1cc(C2=NN(C(C)=O)[C@H](c3cc(Cl)cc(Cl)c3)O2)cc(OC)c1OC ZINC000040567306 563105033 /nfs/dbraw/zinc/10/50/33/563105033.db2.gz FABLMPOPHPKICN-IBGZPJMESA-N 0 0 425.268 4.258 1 0 IIAFRN C[C@H](NC1=NC(=O)[C@@](C)(c2ccc(C(=O)N3CCCC3)cc2)S1)c1ccc(F)cc1 ZINC000040846803 563107530 /nfs/dbraw/zinc/10/75/30/563107530.db2.gz BUZILYNNMFZUEV-NPMXOYFQSA-N 0 0 425.529 4.257 1 0 IIAFRN CCCC(CCC)C(=O)OC[C@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1 ZINC000040873252 563109099 /nfs/dbraw/zinc/10/90/99/563109099.db2.gz WAYXGQQAAJBVKY-DGJFXRHUSA-N 0 0 444.446 4.406 1 0 IIAFRN CC[C@H](C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1)c1ccccc1 ZINC000040891635 563109807 /nfs/dbraw/zinc/10/98/07/563109807.db2.gz PMVAJPLSONVFCO-IDMHFEHQSA-N 0 0 432.875 4.278 1 0 IIAFRN CCCC[C@@H](CC)C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1 ZINC000040897408 563110556 /nfs/dbraw/zinc/11/05/56/563110556.db2.gz QLXMJKAROKOWGA-KPVIDISKSA-N 0 0 439.346 4.270 1 0 IIAFRN CCCO[C@H]1C[C@@H](c2ccccc2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 ZINC000040917662 563111571 /nfs/dbraw/zinc/11/15/71/563111571.db2.gz LEVOLEGATXVRNY-ICSRJNTNSA-N 0 0 428.920 4.239 1 0 IIAFRN CC(C)O[C@@H]1C[C@H](c2ccccc2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 ZINC000040918720 563111841 /nfs/dbraw/zinc/11/18/41/563111841.db2.gz FDVXLJKFKUXCSP-UYAOXDASSA-N 0 0 428.920 4.237 1 0 IIAFRN COc1cc(C(=O)c2c(N)sc3c2CCN(Cc2ccccc2)C3)cc(OC)c1OC ZINC000040975947 563115269 /nfs/dbraw/zinc/11/52/69/563115269.db2.gz QLKSUDPRDLFPJK-UHFFFAOYSA-N 0 0 438.549 4.145 1 0 IIAFRN Cc1cc(-c2ccnn2C)c2cccc(OCc3c(C)ccnc3CNC(=O)C(C)C)c2n1 ZINC000043016336 563116885 /nfs/dbraw/zinc/11/68/85/563116885.db2.gz DMSVLPBDBXCIAW-UHFFFAOYSA-N 0 0 443.551 4.498 1 0 IIAFRN COCCN(CCc1ccc(O)cc1)C(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1 ZINC000043065284 563117854 /nfs/dbraw/zinc/11/78/54/563117854.db2.gz ZJOALBRQDJBJHR-FQEVSTJZSA-N 0 0 431.532 4.444 1 0 IIAFRN CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1 ZINC000043070673 563118084 /nfs/dbraw/zinc/11/80/84/563118084.db2.gz DCOHDYKJSIUKOY-ISKFKSNPSA-N 0 0 442.943 4.245 1 0 IIAFRN CC[C@H](Sc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)[C@H](C)O ZINC000043099729 563118535 /nfs/dbraw/zinc/11/85/35/563118535.db2.gz MKCHHXTWUNRKMA-VFPYJOMDSA-N 0 0 445.408 4.270 1 0 IIAFRN CC(C)C[C@H](Nc1ccnc(NCC2CCCCC2)n1)C(=O)NCCOc1ccccc1 ZINC000045187331 563122923 /nfs/dbraw/zinc/12/29/23/563122923.db2.gz PXILRSPLZVCFOY-QFIPXVFZSA-N 0 0 439.604 4.491 1 0 IIAFRN COc1ccc(Nc2nccc(N3CC[C@@H](NC(=O)Nc4cc(C)ccc4C)C3)n2)cc1 ZINC000045227925 563125629 /nfs/dbraw/zinc/12/56/29/563125629.db2.gz ZHDOXPCPCJOCJS-LJQANCHMSA-N 0 0 432.528 4.246 1 0 IIAFRN C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)NC2CCCCC2)C1 ZINC000045255053 563127253 /nfs/dbraw/zinc/12/72/53/563127253.db2.gz FVOQLVBIUBXWJR-OALUTQOASA-N 0 0 447.587 4.370 1 0 IIAFRN CCCCC[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12 ZINC000045255587 563127337 /nfs/dbraw/zinc/12/73/37/563127337.db2.gz VOVABKAMAGNWNV-IBGZPJMESA-N 0 0 449.526 4.423 1 0 IIAFRN CCC(CC)[C@@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccccc1 ZINC000045286155 563128262 /nfs/dbraw/zinc/12/82/62/563128262.db2.gz ROQPSDYPKJRIDL-GOSISDBHSA-N 0 0 439.006 4.497 1 0 IIAFRN CCCC[C@@H](CC)C(=O)N1CCN([C@H](C)c2nc3ccc(Cl)cc3c(=O)n2C)CC1 ZINC000045321540 563130261 /nfs/dbraw/zinc/13/02/61/563130261.db2.gz GGOJTAPOSUXQOC-IAGOWNOFSA-N 0 0 432.996 4.009 1 0 IIAFRN COc1ccc(Nc2nccc(N3CC[C@H](NC(=O)c4cc5ccccc5s4)C3)n2)cc1 ZINC000045322743 563130575 /nfs/dbraw/zinc/13/05/75/563130575.db2.gz DFARIVHHXTYGCU-SFHVURJKSA-N 0 0 445.548 4.452 1 0 IIAFRN C[C@H]1CN(C(=O)c2ccc(-c3ccncc3F)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1 ZINC000049114702 563138669 /nfs/dbraw/zinc/13/86/69/563138669.db2.gz GWRLVYZGGWGQPU-KRWDZBQOSA-N 0 0 442.494 4.356 1 0 IIAFRN C[C@@]12C[C@H](n3cnc4c3ncnc4Cl)[C@@](C)(C[C@@H]1n1cnc3c1ncnc3Cl)C2 ZINC000049803127 563140055 /nfs/dbraw/zinc/14/00/55/563140055.db2.gz GHIIHDNFYCFIMD-GTXVLXIYSA-N 0 0 429.315 4.265 1 0 IIAFRN COc1ccc(C(=O)c2cc(OC)c(OC)cc2Br)cc1Br ZINC000053294228 563141723 /nfs/dbraw/zinc/14/17/23/563141723.db2.gz HDMLMMQHMZMMLY-UHFFFAOYSA-N 0 0 430.092 4.468 1 0 IIAFRN CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCC2CCCCC2)C(=O)N1CCC1=CCCCC1 ZINC000061920940 563149157 /nfs/dbraw/zinc/14/91/57/563149157.db2.gz WRGSDKKPIHXIQO-QFIPXVFZSA-N 0 0 443.632 4.174 3 0 IIAFRN COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C[C@@H]2c2ccc(OC)cc2)cc1 ZINC000061923613 563149561 /nfs/dbraw/zinc/14/95/61/563149561.db2.gz FVJNOEBJCUJEMB-JWQCQUIFSA-N 0 0 444.531 4.475 3 0 IIAFRN O=C(C1CCCCC1)N1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccc(Cl)cc1 ZINC000061923884 563149636 /nfs/dbraw/zinc/14/96/36/563149636.db2.gz UPTKYDALLYJZND-FSSWDIPSSA-N 0 0 428.964 4.265 3 0 IIAFRN COc1ccccc1N1CCN(C[C@H]2OCC(c3ccccc3)(c3ccccc3)O2)CC1 ZINC000064521327 563154361 /nfs/dbraw/zinc/15/43/61/563154361.db2.gz XRKSDOUDYWUZPR-SANMLTNESA-N 0 0 430.548 4.134 1 0 IIAFRN Fc1ccc(Br)c(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1 ZINC000066076301 563157485 /nfs/dbraw/zinc/15/74/85/563157485.db2.gz YNNZJYMNOVSTEM-UHFFFAOYSA-N 0 0 441.348 4.291 1 0 IIAFRN [NH3+]CCN[C@@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)[O-])cc3n2C1 ZINC000066111538 563158820 /nfs/dbraw/zinc/15/88/20/563158820.db2.gz UYZVFAAPDBHGBU-IBGZPJMESA-N 0 0 433.552 4.364 1 0 IIAFRN C[C@@H](COCC(=O)NCc1ccccc1)[C@H]1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc32)C1 ZINC000066251533 563159998 /nfs/dbraw/zinc/15/99/98/563159998.db2.gz FLFZRKGYFLLCKZ-SQVLJLFZSA-N 0 0 449.599 4.168 1 0 IIAFRN CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000071282292 563161537 /nfs/dbraw/zinc/16/15/37/563161537.db2.gz URLSLFPBBUEVMV-SFHVURJKSA-N 0 0 444.375 4.314 1 0 IIAFRN O=C(c1ccccc1)N1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1 ZINC000071316423 563161976 /nfs/dbraw/zinc/16/19/76/563161976.db2.gz SUKMCIGCOAGMQH-UHFFFAOYSA-N 0 0 434.887 4.126 1 0 IIAFRN CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NC2CC2)C(=O)N1CCC1=CCCCC1 ZINC000072104185 563162920 /nfs/dbraw/zinc/16/29/20/563162920.db2.gz PGFDTCSAJMJFSA-NRFANRHFSA-N 0 0 443.632 4.314 3 0 IIAFRN O=C1NCCCN1c1ccc(S(=O)(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1 ZINC000072110406 563163342 /nfs/dbraw/zinc/16/33/42/563163342.db2.gz RNBNZNOFAKHCAO-UHFFFAOYSA-N 0 0 435.716 4.334 1 0 IIAFRN COC(=O)c1ccc2nc(-c3ccc(OC)c(OC)c3)c(Cc3ccccc3OC)n2c1 ZINC000072122065 563163891 /nfs/dbraw/zinc/16/38/91/563163891.db2.gz JMPFFIVZEQZCIT-UHFFFAOYSA-N 0 0 432.476 4.405 3 0 IIAFRN COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(F)cc3)[C@@H](c3ccncc3)[C@@H]1C2 ZINC000072176939 563165759 /nfs/dbraw/zinc/16/57/59/563165759.db2.gz XRHIPCLSSPRMOI-XXBNENTESA-N 0 0 432.455 4.403 1 0 IIAFRN CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000072178479 563166302 /nfs/dbraw/zinc/16/63/02/563166302.db2.gz XULWSXQKASPRHZ-HXUWFJFHSA-N 0 0 438.553 4.303 1 0 IIAFRN O=C(Nc1ccccc1Cl)N1CCC(O)(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072180376 563166835 /nfs/dbraw/zinc/16/68/35/563166835.db2.gz PZGRTKVEJGNJNV-UHFFFAOYSA-N 0 0 449.898 4.454 1 0 IIAFRN CCC(CC)C(=O)Nc1ccc(N2CCN([C@H](C(=O)OC)c3ccccc3)CC2)c(F)c1 ZINC000072181598 563167260 /nfs/dbraw/zinc/16/72/60/563167260.db2.gz WEUJYLUIDOWNGH-QHCPKHFHSA-N 0 0 441.547 4.237 1 0 IIAFRN CCC(CC)C(=O)Nc1ccc(N2CCN([C@@H](C(=O)OC)c3ccccc3)CC2)c(F)c1 ZINC000072181599 563167261 /nfs/dbraw/zinc/16/72/61/563167261.db2.gz WEUJYLUIDOWNGH-HSZRJFAPSA-N 0 0 441.547 4.237 1 0 IIAFRN O=C(c1c2ncccc2n(-c2ccccc2)c1Oc1cccc(F)c1F)N1CC[NH2+]CC1 ZINC000072183203 563167567 /nfs/dbraw/zinc/16/75/67/563167567.db2.gz KFTUBWMKGILUGV-UHFFFAOYSA-N 0 0 434.446 4.141 1 0 IIAFRN COc1ccc(C2=NN(C3=NC(=O)CS3)[C@H](c3ccc(Br)cc3)C2)cc1 ZINC000073295095 563172059 /nfs/dbraw/zinc/17/20/59/563172059.db2.gz VYIOEWGYVSVAKJ-KRWDZBQOSA-N 0 0 430.327 4.238 1 0 IIAFRN COc1ccc([C@@H]2Nn3c(nnc3-c3cc(OC)ccc3Br)S2)c(OC)c1 ZINC000073294973 563172078 /nfs/dbraw/zinc/17/20/78/563172078.db2.gz OZFNBKYVINJEAF-QGZVFWFLSA-N 0 0 449.330 4.081 1 0 IIAFRN CC(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1 ZINC000082149816 563173085 /nfs/dbraw/zinc/17/30/85/563173085.db2.gz WEGUJSFAXMHLLX-UHFFFAOYSA-N 0 0 441.575 4.384 1 0 IIAFRN CCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1 ZINC000082150556 563173103 /nfs/dbraw/zinc/17/31/03/563173103.db2.gz WUJMFFPFDUJYOK-UHFFFAOYSA-N 0 0 441.575 4.386 1 0 IIAFRN Cc1nc(NCCCO)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 ZINC000084616204 563174310 /nfs/dbraw/zinc/17/43/10/563174310.db2.gz HWRFEBLGDJTYHJ-BJMVGYQFSA-N 0 0 446.429 4.283 1 0 IIAFRN COc1cc(C)c(-c2cc(-c3cnc(NC(C)=O)s3)nc(-c3cnccn3)n2)c(C)c1 ZINC000084707548 563177010 /nfs/dbraw/zinc/17/70/10/563177010.db2.gz NSNKKSURBOMEKE-UHFFFAOYSA-N 0 0 432.509 4.308 1 0 IIAFRN 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CC1=C(C(=O)Nc2ccc3n[nH]cc3c2F)[C@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1 ZINC000014954385 563015821 /nfs/dbraw/zinc/01/58/21/563015821.db2.gz JOZIUFZJCBEIGY-ZDUSSCGKSA-N 0 0 432.377 4.237 1 0 IIAFRN COc1ccc(CNC(=O)C[C@H]2C(=O)N(c3ccccc3)C[C@@H]2Cc2ccccc2)cc1 ZINC000015937263 563019181 /nfs/dbraw/zinc/01/91/81/563019181.db2.gz LLACZZKTXANOME-WIOPSUGQSA-N 0 0 428.532 4.223 3 0 IIAFRN COc1ccc([C@H]2SC(=N)Nc3c2c(C)nn3C(=O)c2ccc(Cl)cc2)cc1OC ZINC000017222133 563021730 /nfs/dbraw/zinc/02/17/30/563021730.db2.gz OCCVKIPVCAFJRA-GOSISDBHSA-N 0 0 442.928 4.333 1 0 IIAFRN Cc1nn(C(=O)c2ccccc2O)c2c1[C@@H](c1ccc3ccccc3c1O)SC(=N)N2 ZINC000017222196 563021732 /nfs/dbraw/zinc/02/17/32/563021732.db2.gz HUMLAPTUTYGIRN-HXUWFJFHSA-N 0 0 430.489 4.227 1 0 IIAFRN O=C(Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000023360867 563027050 /nfs/dbraw/zinc/02/70/50/563027050.db2.gz ZFPHIEDKJKNXOI-UHFFFAOYSA-N 0 0 428.576 4.222 1 0 IIAFRN COc1ccc2[nH]c([S@](=O)Cc3nccc(N4CCCCC4)c3Br)nc2c1 ZINC000026146995 563028953 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562938526 /nfs/dbraw/zinc/93/85/26/562938526.db2.gz FEFTTWZZDJMATO-UHFFFAOYSA-N 0 0 437.500 4.192 1 0 IIAFRN O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CCCN1S(=O)(=O)c1cccc2cccnc21 ZINC000003958448 562940053 /nfs/dbraw/zinc/94/00/53/562940053.db2.gz NYVRMMKNUGHYHK-QGZVFWFLSA-N 0 0 449.454 4.045 3 0 IIAFRN COc1ccc(Sc2ccc(Sc3nc[nH]n3)nc2C(=O)Nc2nccs2)cc1 ZINC000003987577 562940378 /nfs/dbraw/zinc/94/03/78/562940378.db2.gz KRZPKMOKWVFLBI-UHFFFAOYSA-N 0 0 442.551 4.220 1 0 IIAFRN CCCCCC[C@H]1Cc2cc(OC)c(OC)cc2[C@@H](C(C(=O)OCC)C(=O)OCC)O1 ZINC000008019479 562948934 /nfs/dbraw/zinc/94/89/34/562948934.db2.gz CPAPFBUNJBHHMJ-JTSKRJEESA-N 0 0 436.545 4.399 1 0 IIAFRN CCN(CCCNC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12)c1ccccc1 ZINC000008596461 562953851 /nfs/dbraw/zinc/95/38/51/562953851.db2.gz DKKTYZKXQDWMBL-UHFFFAOYSA-N 0 0 444.000 4.317 1 0 IIAFRN CC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1 ZINC000008605637 562956802 /nfs/dbraw/zinc/95/68/02/562956802.db2.gz PEKPFCULRYCJAK-UHFFFAOYSA-N 0 0 446.555 4.043 1 0 IIAFRN CCOc1ccccc1-n1c(=O)c2c[nH]nc2nc1SCC(=O)c1ccc(Cl)cc1 ZINC000009495557 562972306 /nfs/dbraw/zinc/97/23/06/562972306.db2.gz GZJQFVBGCKGDNY-UHFFFAOYSA-N 0 0 440.912 4.136 1 0 IIAFRN CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)[C@@H](C)n2nc(C)cc2C)C3)c1 ZINC000012130814 562980913 /nfs/dbraw/zinc/98/09/13/562980913.db2.gz SFWLVBAKJKYQFX-DYESRHJHSA-N 0 0 449.526 4.498 1 0 IIAFRN OCCCn1c2ccccc2nc1[C@H](CO)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000012507287 562982589 /nfs/dbraw/zinc/98/25/89/562982589.db2.gz ASJFKWLHPYXKKU-KRWDZBQOSA-N 0 0 428.945 4.341 3 0 IIAFRN Cc1cc(C(=O)NCc2ccccc2-n2c(=O)c3c(C)onc3c3c(Cl)cccc32)no1 ZINC000013439811 562986144 /nfs/dbraw/zinc/98/61/44/562986144.db2.gz FDUSAXPFANNETG-UHFFFAOYSA-N 0 0 448.866 4.320 1 0 IIAFRN O=[S@](Cc1cc(OC(C(F)(F)F)C(F)(F)F)ccn1)c1nc2cscc2[nH]1 ZINC000013448712 562987159 /nfs/dbraw/zinc/98/71/59/562987159.db2.gz YURFZYQWZABEKE-MHZLTWQESA-N 0 0 429.367 4.199 1 0 IIAFRN CCCCn1cc2c(n1)nc(NC(=O)Nc1ccc(OC)cc1)n1nc(-c3ccco3)nc21 ZINC000013472318 562987960 /nfs/dbraw/zinc/98/79/60/562987960.db2.gz XMCVJFCDPDUAPT-UHFFFAOYSA-N 0 0 446.471 4.187 1 0 IIAFRN O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1[C@@H](CN1CCOCC1)c1ccccc1 ZINC000013488435 562989662 /nfs/dbraw/zinc/98/96/62/562989662.db2.gz NTNGSUZTJSVAHC-QFIPXVFZSA-N 0 0 428.454 4.456 1 0 IIAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCSCCCOCCCc1ccccc1)ccc2[O-] ZINC000013524335 562991561 /nfs/dbraw/zinc/99/15/61/562991561.db2.gz OIMHIUBUTYREGL-UHFFFAOYSA-N 0 0 446.638 4.200 1 0 IIAFRN COc1ccc2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)C(C(=O)N1CCCCC1)=C2 ZINC000013553858 562992967 /nfs/dbraw/zinc/99/29/67/562992967.db2.gz FNVZWLXIGNJAKD-HSZRJFAPSA-N 0 0 439.508 4.251 1 0 IIAFRN O=C1CC2(CCCC2)CC(=O)N1CCCN1CCN(c2cc(Cl)ccc2Cl)CC1 ZINC000013560142 562994054 /nfs/dbraw/zinc/99/40/54/562994054.db2.gz SYPZJTHVWQUCJS-UHFFFAOYSA-N 0 0 438.399 4.215 1 0 IIAFRN CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc2ccccc2o1 ZINC000013588283 562995870 /nfs/dbraw/zinc/99/58/70/562995870.db2.gz LFAWHRYUVJKCAJ-XMSQKQJNSA-N 0 0 428.529 4.191 1 0 IIAFRN O=C(CCCc1c[nH]c2ccccc12)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O ZINC000013601760 562996892 /nfs/dbraw/zinc/99/68/92/562996892.db2.gz SHENOGWSAMAHGR-SANMLTNESA-N 0 0 436.515 4.423 1 0 IIAFRN C[C@H]1c2ccccc2C=C1C(=O)N[C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O ZINC000013601762 562996928 /nfs/dbraw/zinc/99/69/28/562996928.db2.gz KPFNWYVWLUHPGO-OWJWWREXSA-N 0 0 425.463 4.258 1 0 IIAFRN Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cccc4ccccc43)CC1)C(=O)OC2 ZINC000013611806 562997925 /nfs/dbraw/zinc/99/79/25/562997925.db2.gz CQOGVGNMAYDRNH-UHFFFAOYSA-N 0 0 436.533 4.458 1 0 IIAFRN COc1cc(O)c([C@@H](CC(=O)N2CCC[C@@H](C)C2)c2ccc(N(C)C)cc2)c(OC)c1 ZINC000013661391 562999715 /nfs/dbraw/zinc/99/97/15/562999715.db2.gz MVFLPQZBOFZKPK-UTKZUKDTSA-N 0 0 426.557 4.256 3 0 IIAFRN CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2ccc3ccccc3n2)C1=O ZINC000013733038 563002050 /nfs/dbraw/zinc/00/20/50/563002050.db2.gz JLPAWQQFBRNSBM-XMMPIXPASA-N 0 0 435.487 4.196 1 0 IIAFRN CCCc1nc(C)n2nc(CC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013737990 563002689 /nfs/dbraw/zinc/00/26/89/563002689.db2.gz OQURXDMXHCRLNC-UHFFFAOYSA-N 0 0 438.539 4.386 1 0 IIAFRN Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Br)cnc3NC(=O)C2)cc1 ZINC000013743164 563003602 /nfs/dbraw/zinc/00/36/02/563003602.db2.gz UJLIYESUVFAKMY-UHFFFAOYSA-N 0 0 447.296 4.349 1 0 IIAFRN CCCCC(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)n1C ZINC000013743834 563003716 /nfs/dbraw/zinc/00/37/16/563003716.db2.gz IMUYDTCACMPZTB-UHFFFAOYSA-N 0 0 440.632 4.283 1 0 IIAFRN COc1ccc([C@]2(O)OC(=O)C(c3ccc(OC)cc3OC)=C2Cc2ccccc2)cc1 ZINC000013761540 563005204 /nfs/dbraw/zinc/00/52/04/563005204.db2.gz IAUHCACBQAIBNK-SANMLTNESA-N 0 0 432.472 4.111 1 0 IIAFRN O=C([O-])C[C@H](NC(=O)CCCCCc1ccc2c([nH+]1)NCCC2)c1cnc2ccccc2c1 ZINC000013817638 563009580 /nfs/dbraw/zinc/00/95/80/563009580.db2.gz YBFKWPJDYFKQMV-QHCPKHFHSA-N 0 0 446.551 4.423 1 0 IIAFRN CC[C@H](Sc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)[C@@H](C)O ZINC000013982689 563014201 /nfs/dbraw/zinc/01/42/01/563014201.db2.gz MKCHHXTWUNRKMA-SOEPCFIDSA-N 0 0 445.408 4.270 1 0 IIAFRN CC[NH+](CC)CCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964927 563016421 /nfs/dbraw/zinc/01/64/21/563016421.db2.gz MSXUGNLPKHOVHP-UHFFFAOYSA-N 0 0 444.597 4.339 1 0 IIAFRN COc1cc([C@@H](C)NC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O ZINC000014973392 563016593 /nfs/dbraw/zinc/01/65/93/563016593.db2.gz SEOINLCVVSFYDO-OAHLLOKOSA-N 0 0 449.642 4.090 1 0 in-vitro IIAFRN COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)[N-]c1cccc(C[NH+]2CCCC2)c1 ZINC000015942759 563019780 /nfs/dbraw/zinc/01/97/80/563019780.db2.gz CJSIGXJYADMRSM-UHFFFAOYSA-N 0 0 427.526 4.055 3 0 IIAFRN CSc1ncccc1C(=O)NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1 ZINC000020997065 563025226 /nfs/dbraw/zinc/02/52/26/563025226.db2.gz ACTLCBPVCCLOFU-QFIPXVFZSA-N 0 0 437.540 4.308 1 0 IIAFRN Cn1c2cc(NCCCN3CCOCC3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O ZINC000021289560 563025300 /nfs/dbraw/zinc/02/53/00/563025300.db2.gz CYFCBAYGOYPBEA-UHFFFAOYSA-N 0 0 447.366 4.042 1 0 IIAFRN C(=C/c1ncnc2c1ncn2Cc1ccccc1)\c1ncnc2c1ncn2Cc1ccccc1 ZINC000026003119 563028226 /nfs/dbraw/zinc/02/82/26/563028226.db2.gz CCYQKSRMGWFDSO-VAWYXSNFSA-N 0 0 444.502 4.233 1 0 IIAFRN CSCC[C@H](NC(=O)c1ccc(C[NH2+]Cc2ccco2)cc1-c1ccccc1)C(=O)[O-] ZINC000026011597 563028454 /nfs/dbraw/zinc/02/84/54/563028454.db2.gz XVGJOWOIPGNNTR-QFIPXVFZSA-N 0 0 438.549 4.173 1 0 IIAFRN COc1cc(-c2nn[nH]n2)ccc1Cn1ccc2ccc(NC(=O)OC3CCCC3)cc21 ZINC000026486347 563032339 /nfs/dbraw/zinc/03/23/39/563032339.db2.gz XHOAFDVVRSLKGI-UHFFFAOYSA-N 0 0 432.484 4.369 1 0 IIAFRN O=c1nc(SCc2ccc(F)cc2)n(CCc2ccccc2)cc1Cc1cncnc1 ZINC000026570971 563033365 /nfs/dbraw/zinc/03/33/65/563033365.db2.gz GUEFZVCGOXZPCS-UHFFFAOYSA-N 0 0 432.524 4.298 1 0 IIAFRN NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2cc(F)c(F)cc2CS3)cc1 ZINC000026719386 563035558 /nfs/dbraw/zinc/03/55/58/563035558.db2.gz IFWCFNSNAXCZCB-UHFFFAOYSA-N 0 0 447.410 4.089 1 0 IIAFRN CC(C)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)P(C)(C)=O ZINC000027309734 563041317 /nfs/dbraw/zinc/04/13/17/563041317.db2.gz CCKYNXXHXMXDIS-RBUKOAKNSA-N 0 0 438.505 4.008 1 0 IIAFRN CC(C)N(C(=O)CN(C(=O)CNC(=O)Nc1ccccc1)c1ccccc1)c1ccccc1 ZINC000027558548 563044025 /nfs/dbraw/zinc/04/40/25/563044025.db2.gz HONVEEQHGVXUMK-UHFFFAOYSA-N 0 0 444.535 4.283 1 0 IIAFRN O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C[C@H]2COc3ccc(Cl)cc3O2)CC1 ZINC000027897007 563048160 /nfs/dbraw/zinc/04/81/60/563048160.db2.gz NFJJJNQDZFIELJ-INIZCTEOSA-N 0 0 434.323 4.113 1 0 IIAFRN CCC[C@@H]1CN2c3c(nc(Cc4ccccc4)n3Cc3ccccc3)C(=O)N(CC)C2=N1 ZINC000028524770 563056601 /nfs/dbraw/zinc/05/66/01/563056601.db2.gz CVIYFZZSMGEYCI-OAQYLSRUSA-N 0 0 427.552 4.343 1 0 IIAFRN COc1cccc(CN(C)c2n[nH]c(-c3cccnc3Oc3cc(OC)cc(OC)c3)n2)c1 ZINC000028530133 563057464 /nfs/dbraw/zinc/05/74/64/563057464.db2.gz PGCRMYAMSANHAO-UHFFFAOYSA-N 0 0 447.495 4.321 1 0 IIAFRN Cc1ccc(C(=O)Nc2ncc(Nc3ncnc4c3NCc3ccccc3O4)cn2)cc1 ZINC000028567499 563058348 /nfs/dbraw/zinc/05/83/48/563058348.db2.gz BJOYZCHWZJWIDO-UHFFFAOYSA-N 0 0 425.452 4.289 1 0 IIAFRN COC(=O)/C=C/c1cnc(C(C)C)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569287 563058689 /nfs/dbraw/zinc/05/86/89/563058689.db2.gz PSXAFJHJMXZHGL-CMDGGOBGSA-N 0 0 436.352 4.494 1 0 IIAFRN COc1cc(C(=O)c2sc3cc(C)ccc3c2N(C(C)=O)C(C)=O)cc(OC)c1OC ZINC000028642767 563060490 /nfs/dbraw/zinc/06/04/90/563060490.db2.gz ZVENHPBTGUGZIY-UHFFFAOYSA-N 0 0 441.505 4.366 1 0 IIAFRN COc1ccc2[nH]c(C)c(Cc3nn4c(Cc5ccc(OC)c(OC)c5)nnc4s3)c2c1 ZINC000028712887 563063078 /nfs/dbraw/zinc/06/30/78/563063078.db2.gz DXAIQQLUPIZHOF-UHFFFAOYSA-N 0 0 449.536 4.183 1 0 IIAFRN CC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccco1)CC(=O)C[C@H]2c1ccc(Br)cc1 ZINC000028893293 563068591 /nfs/dbraw/zinc/06/85/91/563068591.db2.gz JUNQQSGATWWXHD-JKSUJKDBSA-N 0 0 447.281 4.095 1 0 IIAFRN CN1C(=O)N=C(Nc2nc(-c3ccc(Cl)cc3)c(Cc3ccc(O)cc3)s2)C1=O ZINC000028902210 563069096 /nfs/dbraw/zinc/06/90/96/563069096.db2.gz FKDUEVYXEZYISA-UHFFFAOYSA-N 0 0 426.885 4.162 1 0 IIAFRN CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)C[C@@H](NS(C)(=O)=O)C3)cc2ccccc21 ZINC000028949655 563069414 /nfs/dbraw/zinc/06/94/14/563069414.db2.gz VTYPSCYHJXORCD-IBGZPJMESA-N 0 0 426.538 4.108 1 0 IIAFRN CC(=O)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1 ZINC000028951769 563069690 /nfs/dbraw/zinc/06/96/90/563069690.db2.gz JDQIOIVXAWOMGD-UHFFFAOYSA-N 0 0 440.406 4.226 1 0 IIAFRN Clc1ccc2c(c1Nc1ccnc(Nc3cccc(N4CCOCC4)c3)n1)OCO2 ZINC000029042996 563072351 /nfs/dbraw/zinc/07/23/51/563072351.db2.gz PNEWIQAEGKQNCE-UHFFFAOYSA-N 0 0 425.876 4.183 1 0 in-vivo IIAFRN C[C@H]1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000029045332 563072518 /nfs/dbraw/zinc/07/25/18/563072518.db2.gz JKFPLTSHRKSYDP-HNNXBMFYSA-N 0 0 441.519 4.297 1 0 IIAFRN CN(Cc1ccc(F)cc1)C(=O)[C@H]1OC(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1 ZINC000029130137 563075539 /nfs/dbraw/zinc/07/55/39/563075539.db2.gz MPWWRVHVLPFXOF-YADHBBJMSA-N 0 0 438.430 4.396 1 0 IIAFRN CC(=O)O[C@@H](c1nc2c(cccc2C(F)(F)F)c(O)c1C(=O)Nc1ccccn1)C(C)C ZINC000029228654 563076906 /nfs/dbraw/zinc/07/69/06/563076906.db2.gz YVBBPBLEBUGKQF-HXUWFJFHSA-N 0 0 447.413 4.454 1 0 IIAFRN COc1cc2c(cc1OC)-c1cc(N(C(C)=O)c3c(C)cc(C)cc3C)nc(=O)n1CC2 ZINC000029249332 563077258 /nfs/dbraw/zinc/07/72/58/563077258.db2.gz PVAKQAGZUGLINZ-UHFFFAOYSA-N 0 0 433.508 4.093 1 0 IIAFRN O=C(COc1ccc(C(=O)Nc2ccc(F)cc2)cn1)Nc1cccc(Br)c1 ZINC000029323559 563077897 /nfs/dbraw/zinc/07/78/97/563077897.db2.gz HKTTWGQIGMESRW-UHFFFAOYSA-N 0 0 444.260 4.253 1 0 IIAFRN O=C(OCc1ccccc1)N1CCC(CNc2nccc(-n3cnc4ccccc43)n2)CC1 ZINC000033965691 563085123 /nfs/dbraw/zinc/08/51/23/563085123.db2.gz BCJIOYLNHXGGCZ-UHFFFAOYSA-N 0 0 442.523 4.276 1 0 IIAFRN C/C=C(/C)C(=O)O[C@H](C[C@@H](C)[C@H]1C[C@@H](c2ccoc2)OC1=O)[C@@]1(C)C(=O)CC[C@H]2O[C@]21C ZINC000034172575 563085736 /nfs/dbraw/zinc/08/57/36/563085736.db2.gz BIFKZMRQMUVZIN-QOPQGLFJSA-N 0 0 444.524 4.315 1 0 IIAFRN COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCCC[C@@H]1C(N)=O ZINC000034800050 563087250 /nfs/dbraw/zinc/08/72/50/563087250.db2.gz LXTAEWNPSMNHDX-GOSISDBHSA-N 0 0 443.910 4.014 1 0 IIAFRN COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cn1ccc(=O)c2ncccc21)C(F)(F)F ZINC000034802038 563087526 /nfs/dbraw/zinc/08/75/26/563087526.db2.gz AKVKAFLTKMIROA-OAQYLSRUSA-N 0 0 438.421 4.206 1 0 IIAFRN COc1ccc(N2C(=O)O[C@H](COC(=O)Cc3ccccc3)[C@H]2Cc2ccccc2)cc1 ZINC000036176669 563091564 /nfs/dbraw/zinc/09/15/64/563091564.db2.gz SQCWWIPRUWTVIF-DNQXCXABSA-N 0 0 431.488 4.418 1 0 IIAFRN COc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)Nc3ncnc(N4CCCCC4)c32)cc1 ZINC000036382404 563093926 /nfs/dbraw/zinc/09/39/26/563093926.db2.gz ZSTIQXNRBCBESP-JOCHJYFZSA-N 0 0 443.551 4.046 3 0 IIAFRN O=c1c2c(F)cccc2nc(CSc2ncnc3[nH]cnc32)n1-c1ccccc1Cl ZINC000038469744 563097837 /nfs/dbraw/zinc/09/78/37/563097837.db2.gz PXULODRRUGHRFJ-UHFFFAOYSA-N 0 0 438.875 4.137 1 0 IIAFRN CCOc1nc(-c2ccccc2)ncc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 ZINC000040408639 563101560 /nfs/dbraw/zinc/10/15/60/563101560.db2.gz CMZRBXUKHORLJF-UHFFFAOYSA-N 0 0 427.508 4.438 1 0 IIAFRN O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000040742993 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1 0 IIAFRN COc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1O[C@@H]1CCOC1 ZINC000043011355 563116558 /nfs/dbraw/zinc/11/65/58/563116558.db2.gz YFPGZZRWTYUBTB-CQSZACIVSA-N 0 0 442.928 4.133 3 0 IIAFRN CCOC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@H]12 ZINC000043967615 563121573 /nfs/dbraw/zinc/12/15/73/563121573.db2.gz GOGXJJFEGIQAEA-UXXZBRIYSA-N 0 0 438.564 4.095 1 0 IIAFRN CN1CCN(CC(=O)Nc2cccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)s3)c2)CC1 ZINC000045168494 563122598 /nfs/dbraw/zinc/12/25/98/563122598.db2.gz BPWZRHWXKKQCGH-UHFFFAOYSA-N 0 0 449.555 4.283 1 0 IIAFRN CN1CCN(CC(=O)Nc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)cc2)CC1 ZINC000045210469 563125260 /nfs/dbraw/zinc/12/52/60/563125260.db2.gz QYNRXFHSKRBAIW-UHFFFAOYSA-N 0 0 431.565 4.144 1 0 IIAFRN Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(cnn2S(=O)(=O)c2ccc(F)cc2)c1 ZINC000045229115 563125848 /nfs/dbraw/zinc/12/58/48/563125848.db2.gz VFVJBKOJEDWHAJ-UHFFFAOYSA-N 0 0 449.507 4.280 1 0 IIAFRN 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CC(=O)Nc1cccc(-c2ccnc3c2C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)O3)c1 ZINC000061926208 563149894 /nfs/dbraw/zinc/14/98/94/563149894.db2.gz RVRBJOBPAAXEDM-FQEVSTJZSA-N 0 0 425.847 4.442 3 0 IIAFRN CCOc1ccc(Cl)cc1-c1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)n[nH]1 ZINC000061926944 563150041 /nfs/dbraw/zinc/15/00/41/563150041.db2.gz JVLGMFXBIVSTOU-UHFFFAOYSA-N 0 0 431.876 4.407 3 0 IIAFRN Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@H]1c1cc(C(=O)NCc2ccccc2)no1 ZINC000061930103 563150565 /nfs/dbraw/zinc/15/05/65/563150565.db2.gz SUPWJGBJGPLYTL-IBGZPJMESA-N 0 0 449.555 4.003 3 0 IIAFRN CC(=O)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn32)CC1 ZINC000061944552 563151012 /nfs/dbraw/zinc/15/10/12/563151012.db2.gz UHMDMXNBUGGPTH-UHFFFAOYSA-N 0 0 431.927 4.385 3 0 IIAFRN O=C(Nc1cccc2cccnc21)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c(Cl)c1 ZINC000062178798 563152091 /nfs/dbraw/zinc/15/20/91/563152091.db2.gz HKQKEMHBXTYKIY-RWFYYTQISA-N 0 0 443.890 4.452 1 0 IIAFRN Cc1cc(/C=C2\C(=O)Nc3ncc(F)cc32)c2ccccc(OCCCN3CCOCC3)c1-2 ZINC000064539241 563154978 /nfs/dbraw/zinc/15/49/78/563154978.db2.gz BUDGSBIZCIHODS-HMAPJEAMSA-N 0 0 447.510 4.228 1 0 IIAFRN O=C1OC2(CN1c1cccnn1)CCC(CNc1ccc(-c3ccccc3F)nn1)CC2 ZINC000064540256 563155256 /nfs/dbraw/zinc/15/52/56/563155256.db2.gz APHCYXNTHOOUHH-UHFFFAOYSA-N 0 0 434.475 4.070 1 0 IIAFRN O=C(CCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)Nc1ccc(F)cc1 ZINC000064559464 563156013 /nfs/dbraw/zinc/15/60/13/563156013.db2.gz WMRVXDMDVMZLLT-UHFFFAOYSA-N 0 0 437.496 4.200 1 0 IIAFRN Cc1ccc(C)c(SC2=NS(=O)(=O)c3cc(C(=O)NCc4ccccc4)ccc32)c1 ZINC000064734966 563156771 /nfs/dbraw/zinc/15/67/71/563156771.db2.gz FAGUSUJGEMUNRO-UHFFFAOYSA-N 0 0 436.558 4.475 1 0 IIAFRN CC(C)CCNC(=O)[C@H](CCc1ccccc1)N/C=C1\C(=O)Nc2c1cccc2Cl ZINC000066123769 563159365 /nfs/dbraw/zinc/15/93/65/563159365.db2.gz DEIFIWLEBXYLNC-SACXWWFQSA-N 0 0 425.960 4.386 1 0 IIAFRN c1nc(N2CCOCC2)nn1-c1ccc(Nc2ncc3cccc(-c4ccccc4)c3n2)cc1 ZINC000071316295 563161995 /nfs/dbraw/zinc/16/19/95/563161995.db2.gz BILUVSXSPJVCMC-UHFFFAOYSA-N 0 0 449.518 4.458 1 0 IIAFRN CNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2cn1 ZINC000071330096 563162469 /nfs/dbraw/zinc/16/24/69/563162469.db2.gz VOUWWDODJIGHCX-UHFFFAOYSA-N 0 0 434.393 4.117 1 0 IIAFRN C[C@]1(c2ccc(Br)nc2)OC(=O)N(Nc2ccc(C(F)(F)F)cc2)C1=O ZINC000072106034 563162992 /nfs/dbraw/zinc/16/29/92/563162992.db2.gz RHCIXCBLXKQTFY-OAHLLOKOSA-N 0 0 430.180 4.084 1 0 IIAFRN Cc1cccc(C)c1-n1nnnc1[C@H](C1CC1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000072139970 563164437 /nfs/dbraw/zinc/16/44/37/563164437.db2.gz YJOYEKYHKYONQI-FRHHVXPKSA-N 0 0 428.584 4.061 3 0 IIAFRN Cc1ncsc1C(=O)N1CCN([C@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 ZINC000072141445 563164753 /nfs/dbraw/zinc/16/47/53/563164753.db2.gz SPSZXPUYOKQWPU-LJQANCHMSA-N 0 0 430.936 4.186 1 0 IIAFRN CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(NC(=O)Nc2ccccc2Cl)cc1 ZINC000072176996 563165883 /nfs/dbraw/zinc/16/58/83/563165883.db2.gz JHTIJMPFOQXOMD-SFHVURJKSA-N 0 0 444.944 4.340 1 0 IIAFRN O=c1ccn(CCOc2ccc(Cl)cc2Cc2cc(Cl)cc(Cl)c2)c(=O)[nH]1 ZINC000073167674 563169678 /nfs/dbraw/zinc/16/96/78/563169678.db2.gz XBHUXCBRDVUJLQ-UHFFFAOYSA-N 0 0 425.699 4.167 1 0 IIAFRN Fc1cccc(Cn2ccc3c2ncnc3OC2CCN(Cc3cscn3)CC2)c1F ZINC000084605430 563174207 /nfs/dbraw/zinc/17/42/07/563174207.db2.gz NGNSDMCZYBVHJY-UHFFFAOYSA-N 0 0 441.507 4.258 1 0 IIAFRN CN(c1ccc([C@@](O)(c2cccs2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 ZINC000084690368 563176393 /nfs/dbraw/zinc/17/63/93/563176393.db2.gz MEDXAXAYXXHRHQ-GOSISDBHSA-N 0 0 427.469 4.371 1 0 IIAFRN COCCOc1ccc2cc1CN(C)C/C=C/COCc1ccc(o1)-c1ccnc(n1)N2 ZINC000084710261 563177336 /nfs/dbraw/zinc/17/73/36/563177336.db2.gz CTVGUZZYYBOQJM-ONEGZZNKSA-N 0 0 436.512 4.024 1 0 IIAFRN Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc(=O)[nH]n3)n[nH]2)cc1 ZINC000095559526 563181973 /nfs/dbraw/zinc/18/19/73/563181973.db2.gz PLFCRBVMONXFRP-UHFFFAOYSA-N 0 0 432.488 4.008 1 0 IIAFRN O=c1nc(N(Cc2ccccn2)c2cccnc2)oc2c(OCc3ccccn3)cccc12 ZINC000095560516 563182274 /nfs/dbraw/zinc/18/22/74/563182274.db2.gz LXQPCSRXKMVMIC-UHFFFAOYSA-N 0 0 437.459 4.290 1 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563185714 /nfs/dbraw/zinc/18/57/14/563185714.db2.gz DEQGEJXXRWAVTI-IBGZPJMESA-N 0 0 428.266 4.356 1 0 IIAFRN CCc1cc(CC)nc(OCCCn2c3ccc(S(C)(=O)=O)cc3c3c2CCCC3)n1 ZINC000095576428 563185959 /nfs/dbraw/zinc/18/59/59/563185959.db2.gz DLAOURFNFPTOCN-UHFFFAOYSA-N 0 0 441.597 4.308 1 0 IIAFRN COc1ccc2sc(CNc3nncc(-c4c(C)cc(NC(C)=O)cc4C)n3)nc2c1 ZINC000095581587 563187673 /nfs/dbraw/zinc/18/76/73/563187673.db2.gz KGILSRKOJAHHKS-UHFFFAOYSA-N 0 0 434.525 4.344 1 0 IIAFRN COc1ccc(-c2cc3c4c(c2)CCCn4c(=O)n3CC(=O)N(C)c2ccccc2)cc1 ZINC000095591660 563190387 /nfs/dbraw/zinc/19/03/87/563190387.db2.gz QLUQEHVGABVWKK-UHFFFAOYSA-N 0 0 427.504 4.088 1 0 IIAFRN CCOC(=O)[C@]1(C(=O)Nc2cccc(Cl)c2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000095593208 563190620 /nfs/dbraw/zinc/19/06/20/563190620.db2.gz LTSCLHFEGPUQJH-OPAMFIHVSA-N 0 0 433.888 4.041 1 0 IIAFRN CC[C@H](C)OC(=O)N1C2CC3CC1CC(C2)N3c1ncnc(Oc2cccnc2C)c1C ZINC000095593283 563190718 /nfs/dbraw/zinc/19/07/18/563190718.db2.gz CLTOWTVAGYCVSY-WMLOPIRWSA-N 0 0 437.544 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ZINC000013487035 562989352 /nfs/dbraw/zinc/98/93/52/562989352.db2.gz FSSOJULAJFASHH-UPCLLVRISA-N 0 0 447.485 4.100 1 0 IIAFRN COc1cc2[nH]c(-c3ccc(C)c(N4CCN(C)CC4)c3)cc(=O)c2cc1-c1cnco1 ZINC000013487599 562989420 /nfs/dbraw/zinc/98/94/20/562989420.db2.gz AWHJBWFPASUZFM-UHFFFAOYSA-N 0 0 430.508 4.331 1 0 IIAFRN CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2F)cc1 ZINC000013526707 562991736 /nfs/dbraw/zinc/99/17/36/562991736.db2.gz KUMPFBFGBNPMID-UHFFFAOYSA-N 0 0 431.436 4.067 1 0 IIAFRN O=C(N[C@@H]1Cc2ccccc2N(Cc2cccnc2)C1=O)c1cc2cc(Cl)ccc2[nH]1 ZINC000013587929 562995814 /nfs/dbraw/zinc/99/58/14/562995814.db2.gz PUCJVQSSYZACPP-OAQYLSRUSA-N 0 0 430.895 4.104 1 0 IIAFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c(C(=O)NCCc3cccnc3)n[nH]c12 ZINC000013672661 562999982 /nfs/dbraw/zinc/99/99/82/562999982.db2.gz JWDOKNDGPMTOKG-WYJVOUSZSA-N 0 0 442.563 4.053 1 0 IIAFRN COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1C ZINC000013740954 563003188 /nfs/dbraw/zinc/00/31/88/563003188.db2.gz WWMOPKHFPOIUHU-AREMUKBSSA-N 0 0 430.456 4.131 1 0 IIAFRN COc1ccc(CC2=C(c3ccc(OC)cc3)C(=O)O[C@@]2(O)c2ccc(OC)cc2)cc1 ZINC000013740968 563003218 /nfs/dbraw/zinc/00/32/18/563003218.db2.gz JCPFQTABMZGRMJ-SANMLTNESA-N 0 0 432.472 4.111 1 0 IIAFRN COc1ccc(CC2=C(c3ccc(OC)cc3)C(=O)O[C@]2(O)c2ccc(OC)cc2)cc1 ZINC000013740969 563003270 /nfs/dbraw/zinc/00/32/70/563003270.db2.gz JCPFQTABMZGRMJ-AREMUKBSSA-N 0 0 432.472 4.111 1 0 IIAFRN COc1ccc([C@@]2(OC)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1 ZINC000013761553 563005263 /nfs/dbraw/zinc/00/52/63/563005263.db2.gz LSQBMBUQIJTXOS-AREMUKBSSA-N 0 0 430.456 4.476 1 0 IIAFRN CCN(CCOC)c1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br ZINC000013794833 563007205 /nfs/dbraw/zinc/00/72/05/563007205.db2.gz WNMLXTWYWYINRQ-UHFFFAOYSA-N 0 0 432.366 4.483 1 0 IIAFRN C/C=C1\CO[C@@](C(=O)NCc2cccc(OC)c2OC)(C(F)(F)F)C=C1C=C(C)C ZINC000013828936 563010917 /nfs/dbraw/zinc/01/09/17/563010917.db2.gz XOKFVPKRKMYKOY-QMNUCZKJSA-N 0 0 425.447 4.490 1 0 IIAFRN COC(=O)c1ccc(C(=O)N2CCc3c4ccccc4n(Cc4ccc(O)cc4)c3C2)cc1 ZINC000014946245 563015360 /nfs/dbraw/zinc/01/53/60/563015360.db2.gz XEKAUCBRVSEJEG-UHFFFAOYSA-N 0 0 440.499 4.380 1 0 IIAFRN CN(C(=O)C1CCCC1)c1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1 ZINC000014970709 563016532 /nfs/dbraw/zinc/01/65/32/563016532.db2.gz VRFGCTMNTASNRG-UHFFFAOYSA-N 0 0 431.540 4.178 1 0 IIAFRN COc1ccc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000019631959 563022845 /nfs/dbraw/zinc/02/28/45/563022845.db2.gz IWVDPLLOKQNAKK-JOCHJYFZSA-N 0 0 440.540 4.007 1 0 IIAFRN O=C(c1cc2cc3ccc(Cl)cc3nc2o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020210123 563023936 /nfs/dbraw/zinc/02/39/36/563023936.db2.gz FFNDPPNYGBJRFU-UHFFFAOYSA-N 0 0 449.894 4.321 3 0 IIAFRN CN(Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn21)C[C@H]1Cc2ccccc2O1 ZINC000020907756 563025255 /nfs/dbraw/zinc/02/52/55/563025255.db2.gz AGDLWWNRAZSBRT-JOCHJYFZSA-N 0 0 440.547 4.042 3 0 IIAFRN COC(=O)C[C@](O)(CSCCCCCCc1ccc(Cl)cc1Cl)C(=O)OC ZINC000027179412 563040084 /nfs/dbraw/zinc/04/00/84/563040084.db2.gz IASUWKBJUAWUPU-IBGZPJMESA-N 0 0 437.385 4.297 1 0 IIAFRN O=C1NC(=O)C(=Cc2ccc(OC[C@@H](O)COc3ccc(Cl)c(Cl)c3)cc2)S1 ZINC000027208866 563040905 /nfs/dbraw/zinc/04/09/05/563040905.db2.gz KHHRJPJRTMSQDR-JGSGYBEMSA-N 0 0 440.304 4.136 1 0 IIAFRN COC(=O)Nc1nc2cc(C(=O)c3cc(CNC(=O)OC(C)(C)C)cs3)ccc2[nH]1 ZINC000027412973 563041933 /nfs/dbraw/zinc/04/19/33/563041933.db2.gz XIGJGOGOOCFYJY-UHFFFAOYSA-N 0 0 430.486 4.058 1 0 IIAFRN COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)c2cc3ccccc3s2)[C@H](O)C[C@@H]1O ZINC000027564497 563044403 /nfs/dbraw/zinc/04/44/03/563044403.db2.gz XUBLOSZWDVVCTK-JSWYLFPOSA-N 0 0 430.566 4.138 1 0 IIAFRN Cc1ccccc1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c1=O ZINC000027657492 563045318 /nfs/dbraw/zinc/04/53/18/563045318.db2.gz WNCYUQUVRZHMFF-UHFFFAOYSA-N 0 0 430.529 4.338 1 0 IIAFRN Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@@H]3CCCc4ccccc43)C(F)(F)F)cc12 ZINC000028467428 563055329 /nfs/dbraw/zinc/05/53/29/563055329.db2.gz LVBXWCZTJPHGHX-NYHFZMIOSA-N 0 0 446.425 4.239 1 0 IIAFRN CC(C)(C[C@](O)(Cc1ccccc1O)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1 ZINC000028524349 563056431 /nfs/dbraw/zinc/05/64/31/563056431.db2.gz PZTMIXXVWUCYIR-HHHXNRCGSA-N 0 0 445.515 4.343 1 0 IIAFRN CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccc(OC)cc2)n1 ZINC000028525064 563056614 /nfs/dbraw/zinc/05/66/14/563056614.db2.gz OGSSCCCBNJBCEA-UHFFFAOYSA-N 0 0 437.427 4.499 1 0 IIAFRN CCCCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O ZINC000028525146 563056721 /nfs/dbraw/zinc/05/67/21/563056721.db2.gz WPAJQJODTKDYCN-BYDLNXCSSA-N 0 0 446.540 4.254 1 0 IIAFRN CO[C@@H]1c2c3c(cc(O)c2C(=O)c2c(O)cc(C)c(CC=C(C)C)c21)O[C@@H](C(C)(C)O)C3 ZINC000028638120 563059977 /nfs/dbraw/zinc/05/99/77/563059977.db2.gz XIQDGAKRANNCDI-CLOONOSVSA-N 0 0 438.520 4.270 1 0 IIAFRN CN(Cc1ccccc1)C(=O)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1 ZINC000028645528 563060688 /nfs/dbraw/zinc/06/06/88/563060688.db2.gz UXRPOGJSOJZMFZ-UHFFFAOYSA-N 0 0 436.515 4.302 1 0 IIAFRN CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)Nc1ccc(Cl)cc1 ZINC000028702122 563061502 /nfs/dbraw/zinc/06/15/02/563061502.db2.gz IWIQERMGWIOQEC-GOSISDBHSA-N 0 0 428.876 4.091 1 0 IIAFRN CCCCc1cc2c(cc1OS(N)(=O)=O)CC[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@H]21 ZINC000028711092 563062721 /nfs/dbraw/zinc/06/27/21/563062721.db2.gz DLCYGUIXMSMKAS-OYHFZEMUSA-N 0 0 449.613 4.399 1 0 IIAFRN COc1cc2c(cc1OCCCN1CCOCC1)ncnc2Nc1ccc(Cl)cc1F ZINC000028758891 563063570 /nfs/dbraw/zinc/06/35/70/563063570.db2.gz JNAHSSCHKKAPHI-UHFFFAOYSA-N 0 0 446.910 4.276 1 0 IIAFRN NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2c[nH]c3ccc(Cl)cc32)cc1 ZINC000029060185 563073708 /nfs/dbraw/zinc/07/37/08/563073708.db2.gz LAKINFLQZJZQCE-MRXNPFEDSA-N 0 0 442.850 4.338 1 0 IIAFRN O=C1O[C@H]([C@H](O)CNc2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 ZINC000029130201 563075471 /nfs/dbraw/zinc/07/54/71/563075471.db2.gz BQMHXQSDUOCCDL-YPAWHYETSA-N 0 0 426.419 4.210 1 0 IIAFRN CC(=O)N(c1ccc(-c2cc(C(F)F)nn2-c2ccc(Cl)cc2)cc1)S(C)(=O)=O ZINC000029408167 563079613 /nfs/dbraw/zinc/07/96/13/563079613.db2.gz CHGCBVTXSXIMCG-UHFFFAOYSA-N 0 0 439.871 4.443 1 0 IIAFRN COc1ccccc1N1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(F)cc2)C1=O ZINC000029462035 563080091 /nfs/dbraw/zinc/08/00/91/563080091.db2.gz YNJHCNYGWCDCLK-UHFFFAOYSA-N 0 0 437.492 4.195 1 0 IIAFRN O=C(N[C@@H]1N=C(c2ccccc2F)c2ccccc2-n2cnnc21)c1ccc(Cl)cc1 ZINC000029480422 563081037 /nfs/dbraw/zinc/08/10/37/563081037.db2.gz NOKXDUVQHYQSJJ-NRFANRHFSA-N 0 0 431.858 4.339 1 0 IIAFRN COC(=O)N1C[C@@H](c2ccc(OC)c(OC3CCCC3)c2)[C@H](NC(=O)OC(C)(C)C)C1 ZINC000029569210 563082833 /nfs/dbraw/zinc/08/28/33/563082833.db2.gz MVAAIDWXUZNGKU-ZWKOTPCHSA-N 0 0 434.533 4.076 1 0 IIAFRN CCOC(=O)[C@@](NCc1cccc(C(F)(F)F)c1)(NC(=O)c1ccccc1)C(F)(F)F ZINC000031871523 563083674 /nfs/dbraw/zinc/08/36/74/563083674.db2.gz FDEMHNHVCKTOKD-GOSISDBHSA-N 0 0 448.363 4.047 1 0 IIAFRN CCCNC(=O)C1(C[C@@H]2CC(c3ccccc3)=NO2)CCN(C(=O)c2ccccc2)CC1 ZINC000036387260 563094633 /nfs/dbraw/zinc/09/46/33/563094633.db2.gz TVUJIOFNTHHEQT-QFIPXVFZSA-N 0 0 433.552 4.019 3 0 IIAFRN CC(C)(C)n1ncc(OCc2nnc(-c3ccc(Br)cc3)o2)c(Cl)c1=O ZINC000036426091 563095220 /nfs/dbraw/zinc/09/52/20/563095220.db2.gz ZAZAPEMUOUEMIP-UHFFFAOYSA-N 0 0 439.697 4.043 1 0 IIAFRN C[C@@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H]1CCc2ccccc2C1 ZINC000038347085 563097489 /nfs/dbraw/zinc/09/74/89/563097489.db2.gz MLYQDOZQEYXGTC-NTKDMRAZSA-N 0 0 428.532 4.058 1 0 IIAFRN C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1CCc2ccccc2C1 ZINC000038347086 563097499 /nfs/dbraw/zinc/09/74/99/563097499.db2.gz MLYQDOZQEYXGTC-CYFREDJKSA-N 0 0 428.532 4.058 1 0 IIAFRN Cc1ccnc(N2C(=O)CS[C@H]2c2c(Br)cccc2Br)n1 ZINC000040408218 563101487 /nfs/dbraw/zinc/10/14/87/563101487.db2.gz VRVQQAXQCQKWNH-ZDUSSCGKSA-N 0 0 429.137 4.089 1 0 IIAFRN CCSC(=S)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 ZINC000040410535 563101726 /nfs/dbraw/zinc/10/17/26/563101726.db2.gz POHBVAZCXWBXPA-UHFFFAOYSA-N 0 0 441.621 4.450 1 0 IIAFRN CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@H](C(=O)NC)c1ccccc1 ZINC000040568164 563105129 /nfs/dbraw/zinc/10/51/29/563105129.db2.gz HYMGUTROAWALBA-INIZCTEOSA-N 0 0 434.380 4.312 1 0 IIAFRN CC1NC(=O)NC(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)=C1C(=O)OC1CCCC1 ZINC000040762742 563106318 /nfs/dbraw/zinc/10/63/18/563106318.db2.gz NARVGGLXMJZBJS-IBGZPJMESA-N 0 0 428.872 4.224 1 0 IIAFRN Cc1cccc(NC(=O)CSc2nnc(-c3cc(F)c(Cl)cc3Cl)n2N)c1C ZINC000040859846 563107910 /nfs/dbraw/zinc/10/79/10/563107910.db2.gz RKNABOZVLKVFGE-UHFFFAOYSA-N 0 0 440.331 4.452 1 0 IIAFRN CC(C)O[C@H]1C[C@@H](c2ccccc2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 ZINC000040918723 563111883 /nfs/dbraw/zinc/11/18/83/563111883.db2.gz FDVXLJKFKUXCSP-ICSRJNTNSA-N 0 0 428.920 4.237 1 0 IIAFRN CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(=O)c4ccccc4o3)cc2)C1=O ZINC000040934464 563112469 /nfs/dbraw/zinc/11/24/69/563112469.db2.gz MNBLJFHVZJFNOS-JAIQZWGSSA-N 0 0 435.457 4.059 1 0 IIAFRN CC(=O)NCc1cncc(Cl)c1COc1cccc2c(-c3ccnn3C)cc(C)nc12 ZINC000043059384 563117561 /nfs/dbraw/zinc/11/75/61/563117561.db2.gz XBFQLOVDDVFHSX-UHFFFAOYSA-N 0 0 435.915 4.207 1 0 IIAFRN CS(=O)(=O)c1ccc(-c2cnc([C@H](O)c3ccccc3)nc2-c2ccc(F)cc2)cc1 ZINC000043062437 563117632 /nfs/dbraw/zinc/11/76/32/563117632.db2.gz GEQJBYFLKSKJBG-HSZRJFAPSA-N 0 0 434.492 4.435 1 0 IIAFRN CC(=O)N1CCC[C@@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(C(N)=O)cc1 ZINC000043120552 563118841 /nfs/dbraw/zinc/11/88/41/563118841.db2.gz UWOBFBNASCZBDV-JOCHJYFZSA-N 0 0 441.491 4.200 1 0 IIAFRN C[C@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(S(C)(=O)=O)cc2Cl)c1=O ZINC000043120960 563118917 /nfs/dbraw/zinc/11/89/17/563118917.db2.gz PCCRIKUIHRNNDH-MRVPVSSYSA-N 0 0 436.748 4.322 1 0 IIAFRN CCNC(=O)Nc1cn2c(cc(-c3cccnc3)cc2-c2ncc(C(F)(F)F)cn2)n1 ZINC000045245793 563126652 /nfs/dbraw/zinc/12/66/52/563126652.db2.gz CYHRMQQEJPYYQU-UHFFFAOYSA-N 0 0 427.390 4.014 1 0 IIAFRN CN1C(=N)N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C1=O ZINC000045246009 563126653 /nfs/dbraw/zinc/12/66/53/563126653.db2.gz JFVCKHOQNLFVNL-OAQYLSRUSA-N 0 0 444.388 4.026 1 0 IIAFRN O=C(Nc1ncc(-c2cccc(OCF)c2)cn1)C1CCC2(CC1)OC(=O)c1ncccc12 ZINC000045245911 563126657 /nfs/dbraw/zinc/12/66/57/563126657.db2.gz ZDFDSFHWOKGARX-UHFFFAOYSA-N 0 0 448.454 4.039 1 0 IIAFRN CN1C(=N)N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C1=O ZINC000045246010 563126763 /nfs/dbraw/zinc/12/67/63/563126763.db2.gz JFVCKHOQNLFVNL-NRFANRHFSA-N 0 0 444.388 4.026 1 0 IIAFRN NS(=O)(=O)c1ccc(NCc2ccc3oc(-c4ccccc4Cl)cc(=O)c3c2)cc1 ZINC000045287990 563128576 /nfs/dbraw/zinc/12/85/76/563128576.db2.gz XZSAMLLNHPGSLE-UHFFFAOYSA-N 0 0 440.908 4.373 1 0 IIAFRN COc1ccc(Cn2nccc2[C@@H](NS(=O)(=O)c2ccc(Cl)s2)C(C)C)cc1 ZINC000045298529 563128870 /nfs/dbraw/zinc/12/88/70/563128870.db2.gz RFLAAGZTFLZASD-IBGZPJMESA-N 0 0 439.990 4.331 1 0 IIAFRN CCNC(=O)Nc1cn2c(cc(-c3cccnc3)cc2-c2nc(C)cc(C(F)(F)F)n2)n1 ZINC000045302898 563129679 /nfs/dbraw/zinc/12/96/79/563129679.db2.gz JUEGEQYABKTKRI-UHFFFAOYSA-N 0 0 441.417 4.322 1 0 IIAFRN O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)c2[nH]1 ZINC000045364573 563133001 /nfs/dbraw/zinc/13/30/01/563133001.db2.gz VYGTUYMZWMJCNT-UHFFFAOYSA-N 0 0 449.410 4.468 1 0 IIAFRN COc1cc2c(cc1OC)[C@H](Cc1ccccc1)N(CC(=O)NCc1ccccc1)CC2 ZINC000045498639 563134738 /nfs/dbraw/zinc/13/47/38/563134738.db2.gz WQVAQRAJJHVITJ-DEOSSOPVSA-N 0 0 430.548 4.162 1 0 IIAFRN CC(C)[C@@H]1c2c[nH]nc2C(=O)[C@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000049036391 563136447 /nfs/dbraw/zinc/13/64/47/563136447.db2.gz OPEFYDWQQPVVGM-SJORKVTESA-N 0 0 429.464 4.037 1 0 IIAFRN CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4cccn4)cc3)sc21 ZINC000053276539 563141572 /nfs/dbraw/zinc/14/15/72/563141572.db2.gz DCTGLEXAQPOGSB-UHFFFAOYSA-N 0 0 435.509 4.116 1 0 IIAFRN O=S(=O)(NC[C@H](c1ccccc1)[NH+]1CCCCCC1)c1ccc(Br)cc1 ZINC000058498725 563143608 /nfs/dbraw/zinc/14/36/08/563143608.db2.gz JHFBTSRKDIWNFH-HXUWFJFHSA-N 0 0 437.403 4.345 1 0 IIAFRN COc1cc(F)ccc1[C@H](CNS(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1 ZINC000058534556 563144020 /nfs/dbraw/zinc/14/40/20/563144020.db2.gz WIXOLNPEGQOILP-FQEVSTJZSA-N 0 0 440.968 4.383 1 0 IIAFRN COc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1OC ZINC000058591369 563145542 /nfs/dbraw/zinc/14/55/42/563145542.db2.gz OBGAPLOVGCQFIE-VMPITWQZSA-N 0 0 435.351 4.368 1 0 IIAFRN COc1ccccc1CNC(=O)[C@@]1(C)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000061895964 563147251 /nfs/dbraw/zinc/14/72/51/563147251.db2.gz WRLJZTYBFLAJEW-HHHXNRCGSA-N 0 0 428.532 4.212 3 0 IIAFRN CC(=O)Nc1ccc(-c2ccnc3c2C[C@](C)(C(=O)NCc2cccc(Cl)c2)O3)cc1 ZINC000061896607 563147432 /nfs/dbraw/zinc/14/74/32/563147432.db2.gz ABAGOVRJSHUYEY-XMMPIXPASA-N 0 0 435.911 4.370 3 0 IIAFRN COc1ccc(OC)c(NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000061926048 563149812 /nfs/dbraw/zinc/14/98/12/563149812.db2.gz ZCEWGZNGUYQKFK-NRFANRHFSA-N 0 0 437.323 4.183 3 0 IIAFRN C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 ZINC000061926952 563150043 /nfs/dbraw/zinc/15/00/43/563150043.db2.gz IYNVPFFWNWMLTC-HSZRJFAPSA-N 0 0 440.927 4.163 3 0 IIAFRN COC(=O)c1cnc([N-]c2nc([C@@H]([NH3+])c3ccccc3Cl)cs2)nc1C(F)(F)F ZINC000061928292 563150337 /nfs/dbraw/zinc/15/03/37/563150337.db2.gz RDCIVRVLBAMMGM-LBPRGKRZSA-N 0 0 443.838 4.184 3 0 IIAFRN CN(C)c1ccc(CC(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3ccccc3)no2)cc1 ZINC000061929427 563150530 /nfs/dbraw/zinc/15/05/30/563150530.db2.gz NBDYTWKHQOLIIN-JOCHJYFZSA-N 0 0 432.524 4.289 3 0 IIAFRN O=S1(=O)c2c(F)cccc2O[C@@H](COc2ccccc2)CN1CCc1ccc(F)cc1 ZINC000061931226 563150719 /nfs/dbraw/zinc/15/07/19/563150719.db2.gz SHLWFKBDOHURCH-HXUWFJFHSA-N 0 0 445.487 4.038 3 0 IIAFRN Cc1ccccc1C(=O)N1[C@@H](C(C)C)COc2cc(Br)ccc2S1(=O)=O ZINC000061931076 563150722 /nfs/dbraw/zinc/15/07/22/563150722.db2.gz WXNTZTCOUDKPMT-MRXNPFEDSA-N 0 0 438.343 4.006 3 0 IIAFRN CN(C(=O)c1ccc(NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1)C1CCCC1 ZINC000061958616 563151829 /nfs/dbraw/zinc/15/18/29/563151829.db2.gz TWANTQBXMAJCGI-GOSISDBHSA-N 0 0 429.561 4.287 3 0 IIAFRN CN(C(=O)c1cccc(NC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1)C1CCCC1 ZINC000061958641 563151832 /nfs/dbraw/zinc/15/18/32/563151832.db2.gz KPPZZSWFKRLWHZ-SFHVURJKSA-N 0 0 429.561 4.287 3 0 IIAFRN COc1ccc([C@H]2CC(c3ccccc3Cl)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000061958730 563151927 /nfs/dbraw/zinc/15/19/27/563151927.db2.gz LXIROHVFSAJFRG-JOCHJYFZSA-N 0 0 441.940 4.352 3 0 IIAFRN COc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000061958729 563151938 /nfs/dbraw/zinc/15/19/38/563151938.db2.gz LXIROHVFSAJFRG-QFIPXVFZSA-N 0 0 441.940 4.352 3 0 IIAFRN O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc21)c1cc(F)ccc1F ZINC000063539965 563152369 /nfs/dbraw/zinc/15/23/69/563152369.db2.gz HJYHJYGXRBYDIG-UHFFFAOYSA-N 0 0 430.418 4.400 1 0 IIAFRN CC1(C)OC(=O)C2(C(c3cccs3)=C(c3ccccc3)NN2c2ccccc2)C(=O)O1 ZINC000064516438 563154207 /nfs/dbraw/zinc/15/42/07/563154207.db2.gz WAPKWLZZIHMBFE-IBGZPJMESA-N 0 0 432.501 4.331 1 0 IIAFRN O=C1c2ccccc2[C@@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1cccnc1 ZINC000066123854 563159349 /nfs/dbraw/zinc/15/93/49/563159349.db2.gz SXSXPQPLIRDCCH-VWLOTQADSA-N 0 0 434.923 4.381 1 0 IIAFRN O=C1c2ccccc2[C@@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccncc1 ZINC000066123850 563159362 /nfs/dbraw/zinc/15/93/62/563159362.db2.gz XADAKGPPYCKHOU-VWLOTQADSA-N 0 0 434.923 4.381 1 0 IIAFRN CCOC(=O)CN1c2ccccc2[C@]2(O[C@H](COc3ccccc3)CC3=C2CCC3)C1=O ZINC000066167161 563159856 /nfs/dbraw/zinc/15/98/56/563159856.db2.gz VSOACGVRXVQDJK-FNZWTVRRSA-N 0 0 433.504 4.140 1 0 IIAFRN CCCCN1C[C@H](COc2ccccc2)Oc2cc(Br)ccc2S1(=O)=O ZINC000072136470 563164161 /nfs/dbraw/zinc/16/41/61/563164161.db2.gz QEDDYBIGSUUGHL-QGZVFWFLSA-N 0 0 440.359 4.080 1 0 IIAFRN CCCCN1C[C@@H](COc2ccccc2)Oc2cc(Br)ccc2S1(=O)=O ZINC000072136471 563164185 /nfs/dbraw/zinc/16/41/85/563164185.db2.gz QEDDYBIGSUUGHL-KRWDZBQOSA-N 0 0 440.359 4.080 1 0 IIAFRN C[C@]1([C@H](O)c2ccc(Br)cc2)OC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000072142652 563164772 /nfs/dbraw/zinc/16/47/72/563164772.db2.gz FINSMSBVNUTYKR-RHSMWYFYSA-N 0 0 426.719 4.243 1 0 IIAFRN O=C(NC1CCCCCC1)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072176088 563165580 /nfs/dbraw/zinc/16/55/80/563165580.db2.gz QKYAHULHYHXUAH-NTKDMRAZSA-N 0 0 446.595 4.463 1 0 IIAFRN COc1cc(-c2nc(CN3CCN(c4cc(C)ccc4C)CC3)co2)cc(OC)c1OC ZINC000072184583 563167886 /nfs/dbraw/zinc/16/78/86/563167886.db2.gz SMEASRJJICXMIA-UHFFFAOYSA-N 0 0 437.540 4.306 1 0 IIAFRN COc1ccc2nc(-c3noc(C4CCN(C(=O)CCC(F)(F)F)CC4)n3)sc2c1 ZINC000073198675 563170091 /nfs/dbraw/zinc/17/00/91/563170091.db2.gz MDFQKZXRTVTODM-UHFFFAOYSA-N 0 0 440.447 4.403 1 0 IIAFRN CCS(=O)(=O)c1ccc2oc(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)c(F)c3)nc2c1 ZINC000073295574 563172090 /nfs/dbraw/zinc/17/20/90/563172090.db2.gz HBBPRGGFGKQLJU-OKILXGFUSA-N 0 0 433.505 4.118 1 0 IIAFRN CCOC(=O)[C@@H](C)Sc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1 ZINC000073389751 563172708 /nfs/dbraw/zinc/17/27/08/563172708.db2.gz JKQMKEDGPRUGJG-SECBINFHSA-N 0 0 441.575 4.384 1 0 IIAFRN CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1 ZINC000073388462 563172719 /nfs/dbraw/zinc/17/27/19/563172719.db2.gz LKHVEXIJPANGJG-UHFFFAOYSA-N 0 0 427.935 4.041 1 0 IIAFRN O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)C1CCCC1 ZINC000095557933 563181762 /nfs/dbraw/zinc/18/17/62/563181762.db2.gz RFPGSBIVMOJECN-UHFFFAOYSA-N 0 0 436.329 4.230 1 0 IIAFRN O=C(c1ccco1)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn32)CC1 ZINC000095569367 563184108 /nfs/dbraw/zinc/18/41/08/563184108.db2.gz RVGHTHJVPDKWFA-UHFFFAOYSA-N 0 0 439.475 4.212 1 0 IIAFRN COc1cc(O)c([C@@H](CC(=O)N2CCCC[C@H]2C)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000095580861 563187365 /nfs/dbraw/zinc/18/73/65/563187365.db2.gz BPSFOTGQNRKNLZ-QAPCUYQASA-N 0 0 427.497 4.061 1 0 IIAFRN O=C(NCC(=O)N1CCC(c2noc3cc(F)ccc32)CC1)Nc1ccc(Cl)cc1 ZINC000095597770 563191992 /nfs/dbraw/zinc/19/19/92/563191992.db2.gz YZIQSVWQBQWOAY-UHFFFAOYSA-N 0 0 430.867 4.148 1 0 IIAFRN CC(C)(C)n1nnnc1[C@@H](c1ccccc1)N1CCN(c2c(Cl)cncc2Cl)CC1 ZINC000095601644 563192867 /nfs/dbraw/zinc/19/28/67/563192867.db2.gz SNMMHISJMYSFIZ-GOSISDBHSA-N 0 0 446.386 4.042 3 0 IIAFRN O=C(CCCOc1cc(=O)oc2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000096271543 563196765 /nfs/dbraw/zinc/19/67/65/563196765.db2.gz RQCRMFIIAOLWJO-UHFFFAOYSA-N 0 0 441.911 4.116 1 0 IIAFRN O=C(c1ccccc1)n1nc(-c2ccccc2)c2c1CCN(S(=O)(=O)c1cccs1)C2 ZINC000096932281 563198817 /nfs/dbraw/zinc/19/88/17/563198817.db2.gz KPDZGZGQIUOVGA-UHFFFAOYSA-N 0 0 449.557 4.047 1 0 IIAFRN CCC(C)(C)C(=O)O[C@H]1C[C@H](C)C(=O)[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21 ZINC000026502689 581095311 /nfs/dbraw/zinc/09/53/11/581095311.db2.gz CZHGSNWZXTVGFC-ZJIBDEBFSA-N 0 0 436.589 4.069 1 0 IIAFRN C/C=C(/C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@H]1OC(=O)C=C(C)C ZINC000013459322 291377374 /nfs/dbraw/zinc/37/73/74/291377374.db2.gz MUBXKIDUHCCWJE-MKKZQTCBSA-N 0 0 426.465 4.393 1 0 biogenic,in-vitro IIAFRN COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@@H](OC(C)=O)[C@@H](C)[C@H](C)C2 ZINC000095909242 291382624 /nfs/dbraw/zinc/38/26/24/291382624.db2.gz FQRABLUDNBDAFZ-IDFMNXDXSA-N 0 0 444.480 4.246 1 0 biogenic,in-vitro IIAFRN O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2 ZINC000003042237 132260941 /nfs/dbraw/zinc/26/09/41/132260941.db2.gz JBLWUXFWYALTNJ-INIZCTEOSA-N 0 0 434.920 4.027 3 0 IIAFRN CCc1ccc(-n2nc(C)c3c2n(CC(=O)N2CCCc4ccccc42)c(=O)cc3C)cc1 ZINC000008604384 132287028 /nfs/dbraw/zinc/28/70/28/132287028.db2.gz YNBMNSNSJCSSJA-UHFFFAOYSA-N 0 0 440.547 4.346 1 0 IIAFRN O=C(c1cc2ccccc2oc1=O)N1CC(=O)Nc2ccc(F)cc2[C@@H]1c1ccccc1 ZINC000002456736 562927888 /nfs/dbraw/zinc/92/78/88/562927888.db2.gz IWGZGVUYDNJJDR-QHCPKHFHSA-N 0 0 428.419 4.116 3 0 IIAFRN CCC(C)(C)C(=O)O[C@H]1C[C@H](C)C(=O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 ZINC000003802541 562938280 /nfs/dbraw/zinc/93/82/80/562938280.db2.gz CZHGSNWZXTVGFC-MULMLMNSSA-N 0 0 436.589 4.069 1 0 IIAFRN COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N(C)C3CCCCC3)cc2c1 ZINC000008582727 562949687 /nfs/dbraw/zinc/94/96/87/562949687.db2.gz IKQUGQLRBNSFLW-JOCHJYFZSA-N 0 0 436.560 4.405 3 0 IIAFRN Cc1nn(-c2ccccc2)c2c1c(C)cc(=O)n2[C@@H](C)C(=O)NCc1ccccc1Cl ZINC000008604975 562956498 /nfs/dbraw/zinc/95/64/98/562956498.db2.gz SQGFUBOIEUHCFT-KRWDZBQOSA-N 0 0 434.927 4.335 1 0 IIAFRN Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2[C@H](C)C(=O)NCCc1ccc(Cl)cc1 ZINC000008605102 562956583 /nfs/dbraw/zinc/95/65/83/562956583.db2.gz YYFLKTZXIHJCMW-QGZVFWFLSA-N 0 0 448.954 4.284 1 0 IIAFRN CCOc1ccc(NC(=O)[C@H](C)n2c3c(c(C)nn3C)c(-c3ccccc3)cc2=O)cc1 ZINC000008605129 562956621 /nfs/dbraw/zinc/95/66/21/562956621.db2.gz WHIMIQOWYXTIGE-KRWDZBQOSA-N 0 0 430.508 4.309 1 0 IIAFRN CCn1nc(C)c2c1n([C@H](C)C(=O)NCCc1ccccc1)c(=O)cc2-c1ccccc1 ZINC000008605321 562956697 /nfs/dbraw/zinc/95/66/97/562956697.db2.gz AKDUBDLAAMSIDK-LJQANCHMSA-N 0 0 428.536 4.113 1 0 IIAFRN COc1cc([C@H]2CC[C@H](OCCCn3c(C)nc4cnccc43)O2)cc(OC)c1OC ZINC000011687531 562979097 /nfs/dbraw/zinc/97/90/97/562979097.db2.gz VMYSWDNNDBESMT-DENIHFKCSA-N 0 0 427.501 4.050 1 0 IIAFRN COc1cc2[nH]c(-c3ccc4c(c3)[C@H](N3CCOCC3)CC4)cc(=O)c2cc1-c1cnco1 ZINC000012354302 562981182 /nfs/dbraw/zinc/98/11/82/562981182.db2.gz KDOVOYNQTDQUFK-HSZRJFAPSA-N 0 0 443.503 4.178 1 0 IIAFRN O=C(CCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000012360862 562981743 /nfs/dbraw/zinc/98/17/43/562981743.db2.gz XLEJEDIZKJRBMJ-AREMUKBSSA-N 0 0 438.483 4.321 1 0 IIAFRN CS(=O)(=O)c1ccc(-c2cnn(Cc3cccs3)c(=O)c2-c2ccc(F)cc2)cc1 ZINC000013487667 562989413 /nfs/dbraw/zinc/98/94/13/562989413.db2.gz VNSGKCTWIGVDCV-UHFFFAOYSA-N 0 0 440.521 4.230 1 0 IIAFRN O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1[nH]nc2ccccc21 ZINC000013492670 562990756 /nfs/dbraw/zinc/99/07/56/562990756.db2.gz UXCGLFHPAUUQAA-UHFFFAOYSA-N 0 0 446.382 4.202 1 0 IIAFRN O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cnc(F)cc32)CC1 ZINC000013528878 562991952 /nfs/dbraw/zinc/99/19/52/562991952.db2.gz HRCRTJXBOONLGI-UHFFFAOYSA-N 0 0 444.470 4.310 1 0 IIAFRN COc1ccc2c(c1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)C(C(=O)NC(C)(C)C)=C2 ZINC000013553855 562992942 /nfs/dbraw/zinc/99/29/42/562992942.db2.gz LSMMOUVNYLZXNL-NRFANRHFSA-N 0 0 427.497 4.153 1 0 IIAFRN O=C(OCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000013559283 562993894 /nfs/dbraw/zinc/99/38/94/562993894.db2.gz BSLYOZMGLNSOKO-DEOSSOPVSA-N 0 0 440.455 4.499 1 0 IIAFRN CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO ZINC000013635002 562998202 /nfs/dbraw/zinc/99/82/02/562998202.db2.gz DQLRPWYRMDAROD-UDJSKEQPSA-N 0 0 449.503 4.181 3 0 IIAFRN CN(C(=O)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1)C1CCOCC1 ZINC000013684488 563001156 /nfs/dbraw/zinc/00/11/56/563001156.db2.gz JFEVDWTYRZEZLZ-UHFFFAOYSA-N 0 0 439.519 4.452 1 0 IIAFRN CCOC(=O)C[C@](C)(O)C[C@H](O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 ZINC000013730516 563001838 /nfs/dbraw/zinc/00/18/38/563001838.db2.gz RCXLOTKQLBBQSE-YADARESESA-N 0 0 440.565 4.291 1 0 IIAFRN CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)o2)CC1 ZINC000013743850 563003720 /nfs/dbraw/zinc/00/37/20/563003720.db2.gz ATCDHNZWZSXBNA-UHFFFAOYSA-N 0 0 425.573 4.292 1 0 IIAFRN CC(=O)Nc1ccc2c(c1)N(Cc1c[nH]cn1)CCN(C(=O)c1cccc3ccccc31)C2 ZINC000013803067 563008122 /nfs/dbraw/zinc/00/81/22/563008122.db2.gz FNXIXJILFJKPEW-UHFFFAOYSA-N 0 0 439.519 4.184 1 0 IIAFRN COc1cc2c(c(OC)c1OC)-c1ccc(C(C)(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000013826218 563010475 /nfs/dbraw/zinc/01/04/75/563010475.db2.gz OECPDGWFTNVUEY-IBGZPJMESA-N 0 0 425.525 4.161 1 0 IIAFRN CCCc1ncc(C(=O)OCC)c(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1 ZINC000013832815 563011533 /nfs/dbraw/zinc/01/15/33/563011533.db2.gz CNNNABRQSKHEPN-UHFFFAOYSA-N 0 0 443.511 4.065 1 0 IIAFRN C[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000014973345 563016599 /nfs/dbraw/zinc/01/65/99/563016599.db2.gz DEJBDWNJCXYNAW-CQSZACIVSA-N 0 0 437.606 4.220 1 0 in-vitro IIAFRN CCC(C)(C)C(=O)O[C@H]1C[C@H](C)C(=O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 ZINC000026502692 563032767 /nfs/dbraw/zinc/03/27/67/563032767.db2.gz CZHGSNWZXTVGFC-ZVSVDHOESA-N 0 0 436.589 4.069 1 0 IIAFRN O=C1NC(=O)[C@@H](Cc2ccc(OC[C@@H]3CCCN3c3ccc4ccccc4n3)cc2)S1 ZINC000026576291 563033639 /nfs/dbraw/zinc/03/36/39/563033639.db2.gz ATPRAFXRZSTZBN-GHTZIAJQSA-N 0 0 433.533 4.177 1 0 IIAFRN COc1cc2c(cc1OCc1ccccc1)CCN=C2C(=O)c1cccc(OC(C)=O)c1 ZINC000027558852 563044022 /nfs/dbraw/zinc/04/40/22/563044022.db2.gz HKYFUBFUCXQBNV-UHFFFAOYSA-N 0 0 429.472 4.428 1 0 IIAFRN CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC)[C@@H]1c1c(F)cccc1Cl ZINC000027719197 563045794 /nfs/dbraw/zinc/04/57/94/563045794.db2.gz ZLOFFYZZVPTXOI-AZZGVMCLSA-N 0 0 433.867 4.167 1 0 IIAFRN CCCCC[C@@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)C(=O)C[C@@H]1SCCO ZINC000028002800 563049256 /nfs/dbraw/zinc/04/92/56/563049256.db2.gz MVJLKROLFXCBIB-NSSQSYGRSA-N 0 0 426.619 4.073 1 0 IIAFRN O=C(NCc1ccccc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000028007141 563049434 /nfs/dbraw/zinc/04/94/34/563049434.db2.gz XCGOWLIBZVPJPR-VWLOTQADSA-N 0 0 446.982 4.450 1 0 IIAFRN CSc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1 ZINC000028345819 563053036 /nfs/dbraw/zinc/05/30/36/563053036.db2.gz LYOFIMHRNXJLIO-UHFFFAOYSA-N 0 0 441.553 4.424 1 0 IIAFRN CO[C@@]1(c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(Cl)cc3)n2)CCCO1 ZINC000028456141 563054818 /nfs/dbraw/zinc/05/48/18/563054818.db2.gz YUYFJNSQMLSRFJ-NRFANRHFSA-N 0 0 432.929 4.206 1 0 IIAFRN C[C@@H]1C(=O)N([C@@H](C(=O)NCC2CCCCC2)c2ccccc2)[C@@H]1C(=O)OCc1ccccc1 ZINC000028525130 563056667 /nfs/dbraw/zinc/05/66/67/563056667.db2.gz TXRQESYWCLCPTM-WDJPJFJCSA-N 0 0 448.563 4.015 1 0 IIAFRN COc1ccc(CCN2C=CC=C3C2=Nc2cc(Cl)ccc2N(C)S3(=O)=O)cc1 ZINC000028638501 563059985 /nfs/dbraw/zinc/05/99/85/563059985.db2.gz GVYNKZGOINPSCC-UHFFFAOYSA-N 0 0 429.929 4.114 1 0 IIAFRN Oc1ccc(/C=C/c2cnc(OCCOCCOCCF)c(Br)c2)cc1 ZINC000028644183 563060599 /nfs/dbraw/zinc/06/05/99/563060599.db2.gz WKZBLERDEQCQJQ-OWOJBTEDSA-N 0 0 426.282 4.102 1 0 IIAFRN O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2F)nc1C(F)(F)F ZINC000028645369 563060672 /nfs/dbraw/zinc/06/06/72/563060672.db2.gz BUMBTDCRGILJJM-UHFFFAOYSA-N 0 0 432.805 4.188 1 0 IIAFRN CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)Nc1cccc(Cl)c1 ZINC000028702118 563061490 /nfs/dbraw/zinc/06/14/90/563061490.db2.gz WKOOTMYMMNPLOJ-GOSISDBHSA-N 0 0 428.876 4.091 1 0 IIAFRN CCOC(=O)c1cnn(C[C@H](O)c2ccccc2)c1NC(=O)Nc1ccc(Cl)cc1 ZINC000028702124 563061524 /nfs/dbraw/zinc/06/15/24/563061524.db2.gz IWIQERMGWIOQEC-SFHVURJKSA-N 0 0 428.876 4.091 1 0 IIAFRN C[C@H](CNc1ccc(-c2nc(C(=O)[O-])cs2)cc1)[NH2+]C[C@H](O)c1cccc(Cl)c1 ZINC000028948437 563069325 /nfs/dbraw/zinc/06/93/25/563069325.db2.gz QHQNSVGZDQRIHI-YJYMSZOUSA-N 0 0 431.945 4.285 1 0 IIAFRN CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cl)nn1-c1ncccc1Cl ZINC000028956881 563070426 /nfs/dbraw/zinc/07/04/26/563070426.db2.gz WHSOCKLJTZLZGU-UHFFFAOYSA-N 0 0 438.702 4.148 1 0 IIAFRN COC(=O)c1c(=O)cc(-c2ccccn2)n(Cc2ccc(Cl)cc2)c1-c1ccccn1 ZINC000028971167 563071208 /nfs/dbraw/zinc/07/12/08/563071208.db2.gz CQPKXTPBEMOCHD-UHFFFAOYSA-N 0 0 431.879 4.461 1 0 IIAFRN Cc1cc(NC(=O)[C@H]2CCOC2)nn1Cc1cc(Cl)ccc1OCc1ccccc1 ZINC000029042624 563072234 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CCCCC1(CCCC)O[C@H]2C=C(CO)[C@]3(O)[C@@H]4OC(C)(C)O[C@@]45CCC[C@@H]4[C@@H]1[C@@H]2[C@]435 ZINC000064527501 563154504 /nfs/dbraw/zinc/15/45/04/563154504.db2.gz QJAUJDHKFVCGFR-YKOPHMSHSA-N 0 0 432.601 4.104 1 0 IIAFRN COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N1CCOCC1 ZINC000066156652 563159720 /nfs/dbraw/zinc/15/97/20/563159720.db2.gz LNEPMZDEABTAPY-UHFFFAOYSA-N 0 0 428.496 4.357 1 0 in-vitro IIAFRN COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1 ZINC000071316023 563161918 /nfs/dbraw/zinc/16/19/18/563161918.db2.gz CQQUWJNBSSVPSS-UHFFFAOYSA-N 0 0 431.323 4.355 1 0 IIAFRN CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2F)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000072139686 563164434 /nfs/dbraw/zinc/16/44/34/563164434.db2.gz NEYKQRGXRJLFNL-SFHVURJKSA-N 0 0 444.311 4.368 3 0 IIAFRN C[C@]1([C@@H](O)c2ccc(Br)cc2)OC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000072142654 563164790 /nfs/dbraw/zinc/16/47/90/563164790.db2.gz FINSMSBVNUTYKR-WMLDXEAASA-N 0 0 426.719 4.243 1 0 IIAFRN CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000072178480 563166276 /nfs/dbraw/zinc/16/62/76/563166276.db2.gz XULWSXQKASPRHZ-FQEVSTJZSA-N 0 0 438.553 4.303 1 0 IIAFRN Cc1cc(F)c(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2ncccc2n1-c1ccccc1 ZINC000072183536 563167563 /nfs/dbraw/zinc/16/75/63/563167563.db2.gz IMLAHPDZDQJWEN-UHFFFAOYSA-N 0 0 448.473 4.450 1 0 IIAFRN Cc1ncsc1C(=O)NC1CCN([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1 ZINC000072185059 563167979 /nfs/dbraw/zinc/16/79/79/563167979.db2.gz ZKOCIUGAQNLIHP-IBGZPJMESA-N 0 0 445.951 4.018 1 0 IIAFRN O=c1ccn(CCOc2ccc(Cl)cc2Cc2cc(Cl)ccc2Cl)c(=O)[nH]1 ZINC000073160525 563169391 /nfs/dbraw/zinc/16/93/91/563169391.db2.gz MANZSLYUJWJZLL-UHFFFAOYSA-N 0 0 425.699 4.167 1 0 IIAFRN CCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c2c1 ZINC000073220874 563170503 /nfs/dbraw/zinc/17/05/03/563170503.db2.gz ICGBCZUFVWBFGJ-UHFFFAOYSA-N 0 0 431.456 4.402 1 0 IIAFRN Nc1ncc(C(=O)NCc2ccccc2)c2sc(-c3ccc(N4CCOCC4)cc3)cc21 ZINC000073224654 563171066 /nfs/dbraw/zinc/17/10/66/563171066.db2.gz YRJVKIRTSBKFQV-UHFFFAOYSA-N 0 0 444.560 4.312 1 0 IIAFRN COc1cc2oc(=O)c(OCCCCOc3cc(O)cc(N(C)C)c3)c(C)c2cc1OC ZINC000073240539 563171268 /nfs/dbraw/zinc/17/12/68/563171268.db2.gz INGQQCBCWQDABA-UHFFFAOYSA-N 0 0 443.496 4.128 1 0 IIAFRN O=C(Nc1cccc2cccnc21)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2CCC3CC2)cc1 ZINC000073310287 563172231 /nfs/dbraw/zinc/17/22/31/563172231.db2.gz MXCMMFUAAPPKHE-AMUPJZAQSA-N 0 0 425.488 4.413 1 0 IIAFRN CN1c2nc(-c3cccnc3Nc3ccc(Cl)cc3)nn2S(=O)(=O)c2ccccc21 ZINC000082151985 563173348 /nfs/dbraw/zinc/17/33/48/563173348.db2.gz XVUNCZCLIFZDLC-UHFFFAOYSA-N 0 0 438.900 4.055 1 0 IIAFRN NS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3ccccc3c2)cc1 ZINC000084671981 563175488 /nfs/dbraw/zinc/17/54/88/563175488.db2.gz SHFRIBCICOIRJY-UHFFFAOYSA-N 0 0 432.427 4.327 1 0 IIAFRN COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)cc1 ZINC000084758188 563179555 /nfs/dbraw/zinc/17/95/55/563179555.db2.gz DDIRJVZICCIEEX-UHFFFAOYSA-N 0 0 445.972 4.340 1 0 IIAFRN O=C(c1cnc2ccccc2n1)N(CCN1CC=C(c2ccccc2)CC1)c1ccccn1 ZINC000095555066 563181274 /nfs/dbraw/zinc/18/12/74/563181274.db2.gz SOVXXZTYMJJWTR-UHFFFAOYSA-N 0 0 435.531 4.461 1 0 IIAFRN O=C1CCc2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 ZINC000095556391 563181564 /nfs/dbraw/zinc/18/15/64/563181564.db2.gz FZNVIOULNRQSFK-UHFFFAOYSA-N 0 0 434.367 4.469 1 0 IIAFRN Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1 ZINC000095560029 563182044 /nfs/dbraw/zinc/18/20/44/563182044.db2.gz XSDFMPFYIVEUAO-UHFFFAOYSA-N 0 0 430.430 4.151 1 0 IIAFRN COc1ccc(C2=NN(C(=O)[C@H]3COc4ccccc4O3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000095562429 563182677 /nfs/dbraw/zinc/18/26/77/563182677.db2.gz JIFIIKYNMGUANN-RCZVLFRGSA-N 0 0 444.487 4.222 1 0 IIAFRN CNC(=O)c1ccc(CC[C@]2(O)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1 ZINC000095563913 563183096 /nfs/dbraw/zinc/18/30/96/563183096.db2.gz YNCMVQQKWQNOFI-SVBPBHIXSA-N 0 0 445.538 4.475 1 0 IIAFRN Cc1cnc(C)c2nc(-c3ccn4cc(-c5cccc(N6CC[C@H](F)C6)c5)nc4c3)nn21 ZINC000095580751 563187366 /nfs/dbraw/zinc/18/73/66/563187366.db2.gz TZQFQCFDWSALEU-IBGZPJMESA-N 0 0 427.487 4.271 1 0 IIAFRN CCOC(=O)[C@]1(C(=O)Nc2ccccc2Cl)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000095593786 563190745 /nfs/dbraw/zinc/19/07/45/563190745.db2.gz LUXJCQJRSKGJIV-JLCFBVMHSA-N 0 0 433.888 4.041 1 0 IIAFRN COc1cc(CCc2cccc3c2Nc2ccccc2S3(=O)=O)cc(OC)c1OC ZINC000095596203 563191448 /nfs/dbraw/zinc/19/14/48/563191448.db2.gz IPKPKGMGDSTEAJ-UHFFFAOYSA-N 0 0 425.506 4.387 1 0 IIAFRN CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1cn[nH]c1)c1ccc(C(C)(C)C)cc1 ZINC000095596555 563191634 /nfs/dbraw/zinc/19/16/34/563191634.db2.gz UMDSKLMKCCOHGP-NRFANRHFSA-N 0 0 433.556 4.405 1 0 IIAFRN CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(CCC2=CCCCC2)C1=O ZINC000095599769 563192497 /nfs/dbraw/zinc/19/24/97/563192497.db2.gz MYKCGNNUQPDDLX-NLFFAJNJSA-N 0 0 430.589 4.259 3 0 IIAFRN CC(C)(C)n1nnnc1[C@H](c1ccccc1)N1CCN(c2c(Cl)cncc2Cl)CC1 ZINC000095601645 563192874 /nfs/dbraw/zinc/19/28/74/563192874.db2.gz SNMMHISJMYSFIZ-SFHVURJKSA-N 0 0 446.386 4.042 3 0 IIAFRN CCCC[C@@H]1OC(=O)c2cc(NC(=O)c3ccc(OCCCO[N+](=O)[O-])cc3)ccc21 ZINC000095602621 563193204 /nfs/dbraw/zinc/19/32/04/563193204.db2.gz WWKDOQCFZVESOI-FQEVSTJZSA-N 0 0 428.441 4.318 1 0 IIAFRN Cc1cccc(C)c1NC(=O)[C@@H]1c2ccccc2OCC(=O)N1Cc1ccc2c(c1)OCO2 ZINC000095605764 563194161 /nfs/dbraw/zinc/19/41/61/563194161.db2.gz HBFYZVCOJADKGF-VWLOTQADSA-N 0 0 444.487 4.133 3 0 IIAFRN Cc1cc(-c2nccnc2OC2CCN(C(=O)c3ccc4ccccc4n3)CC2)ccn1 ZINC000096168935 563195382 /nfs/dbraw/zinc/19/53/82/563195382.db2.gz LOIYNQQHJVMIOF-UHFFFAOYSA-N 0 0 425.492 4.079 1 0 IIAFRN COc1cccc(C(=O)Nc2nc3ccc4nc(N5CCOCC5)sc4c3s2)c1 ZINC000096929306 563198540 /nfs/dbraw/zinc/19/85/40/563198540.db2.gz VFBBJCANGIKFRL-UHFFFAOYSA-N 0 0 426.523 4.004 1 0 IIAFRN CC(C)[C@H](NC(=O)c1ccc(Cl)cc1O)C(=O)Nc1ccc(Br)cc1 ZINC000096932400 563198797 /nfs/dbraw/zinc/19/87/97/563198797.db2.gz YHHXGQMUSFTPKD-INIZCTEOSA-N 0 0 425.710 4.201 1 0 IIAFRN C[C@H](CO)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095909359 291384431 /nfs/dbraw/zinc/38/44/31/291384431.db2.gz CKPNTBXMSQRBPI-OFMODGJOSA-N 0 0 436.677 4.383 1 0 biogenic,in-vitro IIAFRN Cc1c(C(=O)Nc2ccccc2C(F)(F)F)sc2nc(C)nc(N3CCOCC3)c12 ZINC000002911549 132258549 /nfs/dbraw/zinc/25/85/49/132258549.db2.gz KLHKDADKEYEUIQ-UHFFFAOYSA-N 0 0 436.459 4.416 3 0 IIAFRN Cc1nn(-c2ccccc2)c2c1c(C)cc(=O)n2[C@H](C)C(=O)N1CCCc2ccccc21 ZINC000008605081 132287051 /nfs/dbraw/zinc/28/70/51/132287051.db2.gz CNARKGAZNGTHIQ-LJQANCHMSA-N 0 0 426.520 4.344 1 0 IIAFRN Cc1nc(-c2ccncc2)sc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1 ZINC000013441660 132346867 /nfs/dbraw/zinc/34/68/67/132346867.db2.gz AJMCFRCKANGIPC-UHFFFAOYSA-N 0 0 434.521 4.275 1 0 IIAFRN CC1(C)C(=O)[C@@H]2O[C@@H]2[C@]2(C)[C@H]3CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]3(C)C(=O)C[C@H]12 ZINC000003978278 560192259 /nfs/dbraw/zinc/19/22/59/560192259.db2.gz WLKZRTPUMRBWMX-QOMHFFOSSA-N 0 0 438.520 4.198 1 0 in-vitro IIAFRN CNc1cccc(CNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1 ZINC000000581883 562918218 /nfs/dbraw/zinc/91/82/18/562918218.db2.gz NDYWHACDLHAKHK-UHFFFAOYSA-N 0 0 425.335 4.164 1 0 IIAFRN CCOC(=O)c1ncn2c1Cc1cnc(Cc3ccc(OC)cc3)nc1-c1ccccc1-2 ZINC000001486032 562922242 /nfs/dbraw/zinc/92/22/42/562922242.db2.gz VSHSCDYXZNJFAF-UHFFFAOYSA-N 0 0 426.476 4.010 1 0 IIAFRN CCOc1ccc(N2C(=O)N[C@@]3(c4ccccc4)N(C)C(=O)N(C)[C@]23c2ccccc2)cc1 ZINC000001650544 562923789 /nfs/dbraw/zinc/92/37/89/562923789.db2.gz PIYQBHXTZCMPOY-IZZNHLLZSA-N 0 0 442.519 4.318 1 0 IIAFRN CCOc1ccc(N2C(=O)N[C@]3(c4ccccc4)N(C)C(=O)N(C)[C@@]23c2ccccc2)cc1 ZINC000001650547 562923831 /nfs/dbraw/zinc/92/38/31/562923831.db2.gz PIYQBHXTZCMPOY-FTJBHMTQSA-N 0 0 442.519 4.318 1 0 IIAFRN COc1cc([C@H]2c3c(cc4c(c3OC)OCO4)C[C@H]3CSC[C@@H]32)cc(OC)c1OC ZINC000003810575 562938412 /nfs/dbraw/zinc/93/84/12/562938412.db2.gz NHSQKCJQCUKTEQ-YZVOILCLSA-N 0 0 430.522 4.117 1 0 IIAFRN CC(=O)c1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1 ZINC000004092304 562941685 /nfs/dbraw/zinc/94/16/85/562941685.db2.gz XQCHHZOEQKEDAU-QHCPKHFHSA-N 0 0 431.492 4.324 3 0 IIAFRN Cc1ccccc1C1=NCC(=O)N(CC(=O)NCc2ccco2)c2sc3c(c21)CCCC3 ZINC000004411614 562943307 /nfs/dbraw/zinc/94/33/07/562943307.db2.gz OGNMIHJERRUPCO-UHFFFAOYSA-N 0 0 447.560 4.029 3 0 IIAFRN O=C(NCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 ZINC000005956991 562945529 /nfs/dbraw/zinc/94/55/29/562945529.db2.gz JPVIUUYQWFQLRB-UHFFFAOYSA-N 0 0 447.487 4.016 1 0 IIAFRN O=C(Nc1cccc2cnccc21)c1cc2c(cc1Cl)Sc1nccn1S2(=O)=O ZINC000005983632 562945601 /nfs/dbraw/zinc/94/56/01/562945601.db2.gz BPBSWQLSCHIIFU-UHFFFAOYSA-N 0 0 442.909 4.039 1 0 IIAFRN COc1cc([C@H](Nc2ccc3c(c2)OCO3)C(=O)NC2CCCCC2)cc(OC)c1OC ZINC000006546967 562947289 /nfs/dbraw/zinc/94/72/89/562947289.db2.gz KPLDGBRMQQHKJO-QFIPXVFZSA-N 0 0 442.512 4.043 3 0 IIAFRN CCSC1=NC2(CCN(C(=O)NC3CCCCC3)CC2)N=C1c1ccc(OC)cc1 ZINC000007003013 562948625 /nfs/dbraw/zinc/94/86/25/562948625.db2.gz NOYAWIUHLLKCRN-UHFFFAOYSA-N 0 0 428.602 4.484 1 0 IIAFRN Cc1ccc(Cn2c(CNS(=O)(=O)c3c(C)cc(C)cc3C)nc3cccnc32)cc1 ZINC000008600227 562954970 /nfs/dbraw/zinc/95/49/70/562954970.db2.gz MUFNVTPAZGNMSG-UHFFFAOYSA-N 0 0 434.565 4.192 1 0 IIAFRN CCOc1ccc(NC(=O)Cn2c3c(c(C)nn3-c3ccc(CC)cc3)c(C)cc2=O)cc1 ZINC000008604264 562956325 /nfs/dbraw/zinc/95/63/25/562956325.db2.gz ZCOCRSYADKVFFU-UHFFFAOYSA-N 0 0 444.535 4.404 1 0 IIAFRN CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(Nc3ccc(OC)cc3)nc3ccccc32)C1 ZINC000008665029 562960414 /nfs/dbraw/zinc/96/04/14/562960414.db2.gz CXHSQLAKNRISGA-QGZVFWFLSA-N 0 0 433.508 4.402 3 0 IIAFRN CN1c2ccccc2C(C)(C)[C@@]12CC(c1ccc(S(=O)(=O)N3CCCCC3)cc1)=NO2 ZINC000008685597 562962532 /nfs/dbraw/zinc/96/25/32/562962532.db2.gz UWWPDVSQXQIDCJ-DEOSSOPVSA-N 0 0 439.581 4.110 3 0 aggregator IIAFRN O=C(NCc1cccc(Br)c1)[C@H]1CC(c2ccc(C(F)(F)F)cc2)=NO1 ZINC000012727099 562983079 /nfs/dbraw/zinc/98/30/79/562983079.db2.gz GXUHUQDWULATIF-MRXNPFEDSA-N 0 0 427.220 4.277 3 0 IIAFRN COc1ccccc1C(=O)N(Cc1cc2cccc(C)c2nc1N1CCC(O)CC1)C1CC1 ZINC000012020784 562980288 /nfs/dbraw/zinc/98/02/88/562980288.db2.gz KFAYHCJZHWJZNJ-UHFFFAOYSA-N 0 0 445.563 4.318 1 0 IIAFRN Cc1cccc2c1nc(CNS(=O)(=O)c1ccc3ccccc3c1)nc2N1CCCC1 ZINC000012048149 562980502 /nfs/dbraw/zinc/98/05/02/562980502.db2.gz YXXFXSUHCMQZQZ-UHFFFAOYSA-N 0 0 432.549 4.170 1 0 IIAFRN COCc1c(C(=O)N2CCC[C@@H](C)C2)cnn1-c1nccc(-c2cc(C)sc2C)n1 ZINC000012077932 562980695 /nfs/dbraw/zinc/98/06/95/562980695.db2.gz HCYSHJVZRNFZGA-CQSZACIVSA-N 0 0 425.558 4.026 1 0 IIAFRN Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)N[C@@H]4CCOC(C)(C)C4)c3)c2)c1 ZINC000012165484 562980948 /nfs/dbraw/zinc/98/09/48/562980948.db2.gz VJVCWOPLMGRPFP-OAQYLSRUSA-N 0 0 446.551 4.049 1 0 IIAFRN Cc1csc(N2CCC[C@H]2c2nc3cc(C(F)(F)F)ccc3n2CCOCCO)n1 ZINC000012489964 562982520 /nfs/dbraw/zinc/98/25/20/562982520.db2.gz ICFNYIGWXLZHJT-KRWDZBQOSA-N 0 0 440.491 4.170 3 0 IIAFRN Cc1cc(C(=O)N2CCC(c3nc(C)ccc3C(=O)N(C)Cc3ccco3)CC2)oc1C ZINC000013238503 562985691 /nfs/dbraw/zinc/98/56/91/562985691.db2.gz WYLQHOIASLNHPN-UHFFFAOYSA-N 0 0 435.524 4.485 1 0 IIAFRN CCCn1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(-c3ccco3)nc21 ZINC000013472317 562987953 /nfs/dbraw/zinc/98/79/53/562987953.db2.gz NFDDKDIFVJEASK-UHFFFAOYSA-N 0 0 436.863 4.441 1 0 IIAFRN CCCn1cc2c(n1)nc(NC(=O)Nc1ccc(Cl)cc1)n1nc(-c3ccco3)nc21 ZINC000013472358 562987971 /nfs/dbraw/zinc/98/79/71/562987971.db2.gz YSKVVKBTAXRUQS-UHFFFAOYSA-N 0 0 436.863 4.441 1 0 IIAFRN COC[C@H](COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O)C(=O)OC ZINC000013479535 562989286 /nfs/dbraw/zinc/98/92/86/562989286.db2.gz RDVZJTXYDWESCR-MRXNPFEDSA-N 0 0 440.414 4.301 1 0 IIAFRN O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000013534364 562992264 /nfs/dbraw/zinc/99/22/64/562992264.db2.gz SGVBRIHFEULKBC-UHFFFAOYSA-N 0 0 432.351 4.192 1 0 IIAFRN O=C(OCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000013559284 562993927 /nfs/dbraw/zinc/99/39/27/562993927.db2.gz BSLYOZMGLNSOKO-XMMPIXPASA-N 0 0 440.455 4.499 1 0 IIAFRN COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3cccnc3)c(=O)o2)cc1 ZINC000013581332 562994584 /nfs/dbraw/zinc/99/45/84/562994584.db2.gz YXJSTNUTCIAVAH-UHFFFAOYSA-N 0 0 433.485 4.448 1 0 IIAFRN Nc1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br ZINC000013585890 562995158 /nfs/dbraw/zinc/99/51/58/562995158.db2.gz WPQXWZSBYPCXKC-UHFFFAOYSA-N 0 0 448.738 4.195 1 0 IIAFRN CN(C(=O)/C=C/c1ccc(O)c(F)c1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1 ZINC000013650008 562998998 /nfs/dbraw/zinc/99/89/98/562998998.db2.gz ACTKGBRZPSTSDZ-OQLLNIDSSA-N 0 0 446.544 4.209 1 0 IIAFRN CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](C2CCCCC2)[C@H]1CCCO ZINC000013656991 562999448 /nfs/dbraw/zinc/99/94/48/562999448.db2.gz AHDYIVBCXUSCMN-MPCDZSKCSA-N 0 0 441.572 4.041 3 0 IIAFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CC(=O)NCCc1ccccn1)C2=O ZINC000013681905 563000983 /nfs/dbraw/zinc/00/09/83/563000983.db2.gz HWDPYAKFMSRLKL-VEMKFCFSSA-N 0 0 432.564 4.188 1 0 IIAFRN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2ccc3ncccc3c2)C1=O ZINC000013733047 563002022 /nfs/dbraw/zinc/00/20/22/563002022.db2.gz HTXFPYKAMXDISC-DEOSSOPVSA-N 0 0 435.487 4.196 1 0 IIAFRN Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)C(C)(C)C2 ZINC000013734602 563002130 /nfs/dbraw/zinc/00/21/30/563002130.db2.gz ZCBZIEODXPGTIF-UHFFFAOYSA-N 0 0 439.523 4.056 1 0 IIAFRN COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(C)cc2)cc1 ZINC000013740961 563003258 /nfs/dbraw/zinc/00/32/58/563003258.db2.gz SGMHXYMWOLAIMX-SANMLTNESA-N 0 0 430.456 4.131 1 0 IIAFRN COc1ccccc1CN(C)C(=O)c1c(-c2ccc(F)cc2)c2cccnc2c(=O)n1C ZINC000013742638 563003504 /nfs/dbraw/zinc/00/35/04/563003504.db2.gz LWYMXWUYNBSRSM-UHFFFAOYSA-N 0 0 431.467 4.020 1 0 IIAFRN CN(C)c1ccccc1C[S@@](=O)c1nccn1-c1ncccc1OCc1ccccc1 ZINC000013746093 563003939 /nfs/dbraw/zinc/00/39/39/563003939.db2.gz SILICMKBLHWUSI-HKBQPEDESA-N 0 0 432.549 4.220 1 0 IIAFRN COc1c(Cl)cc(Cl)c([O-])c1C(=O)NC[C@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000013820607 563009960 /nfs/dbraw/zinc/00/99/60/563009960.db2.gz QMFFLCVFHSNHOX-CQSZACIVSA-N 0 0 427.303 4.241 1 0 IIAFRN CC[C@H](C)c1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000013826216 563010484 /nfs/dbraw/zinc/01/04/84/563010484.db2.gz BMNIXFCRBIIDQQ-XOBRGWDASA-N 0 0 425.525 4.377 1 0 IIAFRN CCCCc1nn2cc(CC)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013825693 563010512 /nfs/dbraw/zinc/01/05/12/563010512.db2.gz UXMZMKHEVDCAPC-UHFFFAOYSA-N 0 0 426.528 4.331 1 0 IIAFRN CCCCc1nn([C@@H](C)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832671 563011471 /nfs/dbraw/zinc/01/14/71/563011471.db2.gz HZRZZXFVGPKWLK-KRWDZBQOSA-N 0 0 431.544 4.254 1 0 IIAFRN CC1=C(C(=O)Nc2ccc3n[nH]cc3c2F)[C@@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1 ZINC000014954382 563015830 /nfs/dbraw/zinc/01/58/30/563015830.db2.gz JOZIUFZJCBEIGY-CYBMUJFWSA-N 0 0 432.377 4.237 1 0 IIAFRN O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ncccc2C(F)(F)F)C1 ZINC000014973988 563016699 /nfs/dbraw/zinc/01/66/99/563016699.db2.gz LQDHLSNIDUNGNB-LLVKDONJSA-N 0 0 429.240 4.263 1 0 IIAFRN Cc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c1 ZINC000015936122 563018735 /nfs/dbraw/zinc/01/87/35/563018735.db2.gz QQJVUBKTYMLOPU-OAQYLSRUSA-N 0 0 435.553 4.079 3 0 IIAFRN COc1cc(Nc2nccc(Nc3c4c(ccc3Cl)OCO4)n2)cc(OC)c1OC ZINC000016052641 563020886 /nfs/dbraw/zinc/02/08/86/563020886.db2.gz HMKLUOPMOJOUDZ-UHFFFAOYSA-N 0 0 430.848 4.372 1 0 in-vivo IIAFRN C(=C\c1ncnc2c1ncn2Cc1ccccc1)\c1ncnc2c1ncn2Cc1ccccc1 ZINC000026002745 563028204 /nfs/dbraw/zinc/02/82/04/563028204.db2.gz CCYQKSRMGWFDSO-QXMHVHEDSA-N 0 0 444.502 4.233 1 0 IIAFRN Cc1cccc(CC[C@@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)c1 ZINC000026824840 563037037 /nfs/dbraw/zinc/03/70/37/563037037.db2.gz KINAVQLSVTWGLG-PWVFBSFZSA-N 0 0 444.612 4.271 1 0 IIAFRN O=C(Nc1ccccn1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027331086 563041669 /nfs/dbraw/zinc/04/16/69/563041669.db2.gz OSMCTDZWSBGSAO-QHCPKHFHSA-N 0 0 433.943 4.168 1 0 IIAFRN C[C@H](C(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 ZINC000027988762 563048835 /nfs/dbraw/zinc/04/88/35/563048835.db2.gz LHCCKAKNHQFTRO-BVZFJXPGSA-N 0 0 446.982 4.266 1 0 IIAFRN CN(C)S(=O)(=O)c1ccc2oc(N[C@H](Cc3ccc(F)cc3)c3ccccn3)nc2c1 ZINC000028002325 563049300 /nfs/dbraw/zinc/04/93/00/563049300.db2.gz NBFPQKOEULMOSB-LJQANCHMSA-N 0 0 440.500 4.008 1 0 IIAFRN CCCO[C@@]1(c2ccccc2)c2ccccc2C(=O)N1[C@H](Cc1ccc(O)cc1)C(=O)OC ZINC000028135715 563051524 /nfs/dbraw/zinc/05/15/24/563051524.db2.gz CYRRIZADGIHBIE-SQHAQQRYSA-N 0 0 445.515 4.260 1 0 IIAFRN COC[C@@H](Cc1ccccc1)Nc1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn21 ZINC000028383722 563054171 /nfs/dbraw/zinc/05/41/71/563054171.db2.gz JWBCFGCTAKNTSW-OAQYLSRUSA-N 0 0 444.583 4.452 1 0 IIAFRN CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@H]2CC[C@@H](C1)N2Cc1ccc(F)cc1 ZINC000028530556 563057566 /nfs/dbraw/zinc/05/75/66/563057566.db2.gz WVUZZGNQHVFNKJ-SRUWGHPBSA-N 0 0 441.934 4.326 1 0 IIAFRN O=C(NCCc1cccs1)c1ccc(N2CCC(Oc3ccccc3Cl)CC2)nn1 ZINC000028655381 563061297 /nfs/dbraw/zinc/06/12/97/563061297.db2.gz SSFKAESTTTUQOJ-UHFFFAOYSA-N 0 0 442.972 4.212 1 0 IIAFRN CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCCc3ccccn3)cc2)c1 ZINC000028822774 563065755 /nfs/dbraw/zinc/06/57/55/563065755.db2.gz GBMAKHHLAZSSEA-UHFFFAOYSA-N 0 0 440.503 4.258 1 0 IIAFRN CCC[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)Nc1ncc(C(CC)CC)s1 ZINC000028827423 563066657 /nfs/dbraw/zinc/06/66/57/563066657.db2.gz BGPGKMPFTDJIJH-WMZOPIPTSA-N 0 0 439.528 4.282 1 0 IIAFRN CS(=O)(=O)c1ccc2nc(NC(=O)NCc3ccc(-c4ccccn4)s3)sc2c1 ZINC000028864078 563067118 /nfs/dbraw/zinc/06/71/18/563067118.db2.gz QKCXFBXHOIPWFS-UHFFFAOYSA-N 0 0 444.563 4.145 1 0 IIAFRN CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C[C@H](C4=CCOC4=O)O[C@]3(C)CC[C@@H]2[C@]1(C)CO ZINC000028956217 563070261 /nfs/dbraw/zinc/07/02/61/563070261.db2.gz YZMGEFFHFZJEGF-BPNPYZKISA-N 0 0 448.600 4.334 1 0 IIAFRN CC(C)(C)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000028957597 563070437 /nfs/dbraw/zinc/07/04/37/563070437.db2.gz IYQPPBLMXJPURV-OAQYLSRUSA-N 0 0 449.016 4.497 1 0 IIAFRN CC1(C)CC(=O)c2cc(Br)c(N3CCN(c4ccc(F)cc4)CC3)nc2C1 ZINC000028967940 563071060 /nfs/dbraw/zinc/07/10/60/563071060.db2.gz KGNBVYLHVFWKLO-UHFFFAOYSA-N 0 0 432.337 4.465 1 0 IIAFRN O=S(=O)(c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)N1CCCC1 ZINC000029042681 563072269 /nfs/dbraw/zinc/07/22/69/563072269.db2.gz LLDHJKGIKOSILY-UHFFFAOYSA-N 0 0 437.550 4.281 1 0 IIAFRN O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1 ZINC000029046084 563072597 /nfs/dbraw/zinc/07/25/97/563072597.db2.gz ONBIFHXEZPQLAZ-UHFFFAOYSA-N 0 0 447.482 4.278 1 0 IIAFRN Cn1cc2c(n1)CCc1c3[nH]c4ccc(C(=O)c5cccs5)cc4c3c3c(c1-2)C(=O)NC3 ZINC000029126064 563074599 /nfs/dbraw/zinc/07/45/99/563074599.db2.gz VOZWUTXGVBZOLP-UHFFFAOYSA-N 0 0 438.512 4.356 1 0 IIAFRN Nc1nc(N[C@H]2CCCC[C@H]2NS(=O)(=O)c2cccc3ccccc32)nc2ccccc12 ZINC000034802016 563087497 /nfs/dbraw/zinc/08/74/97/563087497.db2.gz BZOQBKLUIVOIDA-LEWJYISDSA-N 0 0 447.564 4.067 1 0 IIAFRN CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-c2cccnc2)n1 ZINC000036143703 563091309 /nfs/dbraw/zinc/09/13/09/563091309.db2.gz RIHBGWIHAHIFQF-NRFANRHFSA-N 0 0 427.593 4.251 1 0 IIAFRN COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1ccc(Br)cc1 ZINC000036379130 563093599 /nfs/dbraw/zinc/09/35/99/563093599.db2.gz NDKRPPHBIXVVQC-SFHVURJKSA-N 0 0 431.355 4.328 3 0 IIAFRN COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1 ZINC000036384326 563094291 /nfs/dbraw/zinc/09/42/91/563094291.db2.gz CPFGMTKAAXTVOE-OXJNMPFZSA-N 0 0 430.426 4.177 3 0 IIAFRN Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1 ZINC000040835449 563107138 /nfs/dbraw/zinc/10/71/38/563107138.db2.gz ZGDSBEUMPIMXBM-UHFFFAOYSA-N 0 0 438.495 4.331 1 0 IIAFRN CCCOc1cc(-c2ccc(C[C@@H](C)[NH2+]C[C@H](O)c3cccnc3)cc2)ccc1C(=O)[O-] ZINC000040845365 563107309 /nfs/dbraw/zinc/10/73/09/563107309.db2.gz PAMFWLSSFZPHMC-KOSHJBKYSA-N 0 0 434.536 4.490 1 0 IIAFRN CC(C)Oc1cc(-c2ccc(C[C@H](CO)[NH2+]C[C@H](O)c3ccccc3)cc2)ccc1C(=O)[O-] ZINC000040845829 563107402 /nfs/dbraw/zinc/10/74/02/563107402.db2.gz VNZAIVDVMJBVIU-NOZRDPDXSA-N 0 0 449.547 4.066 1 0 IIAFRN COC(=O)c1cc2ccc(OCCc3nc(-c4cccc(OC)c4)oc3C)cc2oc1=O ZINC000040862996 563108369 /nfs/dbraw/zinc/10/83/69/563108369.db2.gz CVQDRFJTXXPSCU-UHFFFAOYSA-N 0 0 435.432 4.173 1 0 IIAFRN CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@H](C(=O)NC)[C@H]1c1ccc(Cl)cc1 ZINC000040866940 563108874 /nfs/dbraw/zinc/10/88/74/563108874.db2.gz VVIMIJNYMBJIDL-RBUKOAKNSA-N 0 0 439.968 4.291 1 0 IIAFRN CNS(=O)(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1 ZINC000040896356 563110464 /nfs/dbraw/zinc/11/04/64/563110464.db2.gz HFDVFXUMRDWFRF-UHFFFAOYSA-N 0 0 444.513 4.317 1 0 IIAFRN C[N@H+](CCCNCC(=O)Nc1ccc(Oc2ccccc2)cc1)Cc1ccc(C(=O)[O-])cc1 ZINC000040919007 563112045 /nfs/dbraw/zinc/11/20/45/563112045.db2.gz JMMPDBXAOJMRDS-UHFFFAOYSA-N 0 0 447.535 4.227 1 0 IIAFRN CN(CC[N@H+](C)Cc1ccc(C(=O)[O-])cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040934413 563112485 /nfs/dbraw/zinc/11/24/85/563112485.db2.gz KLXRJMPRHQNWMF-UHFFFAOYSA-N 0 0 447.535 4.179 1 0 IIAFRN CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C ZINC000040951797 563114116 /nfs/dbraw/zinc/11/41/16/563114116.db2.gz IXGONUKVIBKTRH-LKBHTPOXSA-N 0 0 432.645 4.365 1 0 IIAFRN CC(=O)Nc1ccc(C[C@@H]2N[C@H](C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)CS2)cc1 ZINC000040979509 563115556 /nfs/dbraw/zinc/11/55/56/563115556.db2.gz JIIHJUDJVZGBPD-LOSJGSFVSA-N 0 0 443.572 4.429 1 0 IIAFRN CNC(=O)c1cnn2c1nccc2-c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000043059238 563117514 /nfs/dbraw/zinc/11/75/14/563117514.db2.gz UNDYKHPZSMWVQR-UHFFFAOYSA-N 0 0 439.397 4.027 1 0 IIAFRN COc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)C)cc2Cl)CC1 ZINC000043068645 563117988 /nfs/dbraw/zinc/11/79/88/563117988.db2.gz HFDLRSVGMTZWBX-UHFFFAOYSA-N 0 0 429.948 4.296 1 0 IIAFRN O=C(Nc1ccc(F)c(OCCCN2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2 ZINC000043068783 563117992 /nfs/dbraw/zinc/11/79/92/563117992.db2.gz MIMKZWXNAZXTBL-UHFFFAOYSA-N 0 0 431.552 4.017 1 0 IIAFRN COc1cnn([C@H](C)c2ccccc2)c(=O)c1Nc1ccc(-n2cnc(C)c2)c(OC)c1 ZINC000043203275 563119519 /nfs/dbraw/zinc/11/95/19/563119519.db2.gz GYMUSGMPWVSZNS-QGZVFWFLSA-N 0 0 431.496 4.108 1 0 IIAFRN COc1cc(Nc2ncc3c(C)nc(-c4cc5ccccc5[nH]4)n3n2)cc(OC)c1OC ZINC000045202854 563125077 /nfs/dbraw/zinc/12/50/77/563125077.db2.gz LXDPQXXUVGVIND-UHFFFAOYSA-N 0 0 430.468 4.350 1 0 IIAFRN NC(=S)Nc1cccc(OCCCCCN2CCN(c3ccc(Cl)cc3)C2=O)c1 ZINC000045253590 563126920 /nfs/dbraw/zinc/12/69/20/563126920.db2.gz BXIWBFFCOPRROD-UHFFFAOYSA-N 0 0 432.977 4.487 1 0 IIAFRN Cc1cncn1Cc1c(C)[nH]c(=O)c(I)c1Oc1cc(C)cc(C)c1 ZINC000045254916 563127157 /nfs/dbraw/zinc/12/71/57/563127157.db2.gz FFOLYRMRNGPYSP-UHFFFAOYSA-N 0 0 449.292 4.250 1 0 IIAFRN O=S(=O)(c1ccc(OC(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@@H]1C1CC1 ZINC000045256102 563127342 /nfs/dbraw/zinc/12/73/42/563127342.db2.gz PAYDYCBYWDPAKX-IBGZPJMESA-N 0 0 435.427 4.477 1 0 IIAFRN CCn1cc2c(n1)nc(NC(=O)Cc1ccc3ccccc3c1)n1nc(-c3ccco3)nc21 ZINC000045299883 563129044 /nfs/dbraw/zinc/12/90/44/563129044.db2.gz DLVDVUCRGYJHFL-UHFFFAOYSA-N 0 0 437.463 4.088 1 0 IIAFRN CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccccc1F ZINC000049034117 563136005 /nfs/dbraw/zinc/13/60/05/563136005.db2.gz DWHCERFYSXMJLW-RDGATRHJSA-N 0 0 434.559 4.370 1 0 IIAFRN COc1ccc(-c2cnccn2)c2cc(C(=O)Nc3ccc(Cn4ccnc4)cc3)oc21 ZINC000049036273 563136488 /nfs/dbraw/zinc/13/64/88/563136488.db2.gz JMGQLYFBNWEUBU-UHFFFAOYSA-N 0 0 425.448 4.396 1 0 IIAFRN NC(=O)c1ccc2c(c1)nc(NCc1ccccc1Cl)n2C[C@H]1CCCCC[C@H]1O ZINC000049045887 563136596 /nfs/dbraw/zinc/13/65/96/563136596.db2.gz AHLCUADEUTYVKB-DYESRHJHSA-N 0 0 426.948 4.342 1 0 IIAFRN COC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1 ZINC000058581136 563144940 /nfs/dbraw/zinc/14/49/40/563144940.db2.gz MTBODDPAHDHRTA-VBNMEBLOSA-N 0 0 434.471 4.275 1 0 IIAFRN CC(=O)Nc1ccc(-c2ccnc3c2C[C@@](C)(C(=O)NCc2cccc(Cl)c2)O3)cc1 ZINC000061896605 563147413 /nfs/dbraw/zinc/14/74/13/563147413.db2.gz ABAGOVRJSHUYEY-DEOSSOPVSA-N 0 0 435.911 4.370 3 0 IIAFRN COc1ccc(NC(=O)[C@@]2(C)Cc3c(nccc3-c3ccc(N(C)C)cc3)O2)cc1OC ZINC000061903452 563147934 /nfs/dbraw/zinc/14/79/34/563147934.db2.gz JXTYODTVJPDGEU-RUZDIDTESA-N 0 0 433.508 4.164 3 0 IIAFRN COc1ccc(NC(=O)c2sc(=O)n(Cc3ccc(SC)cc3)c2C)cc1OC ZINC000061926206 563149880 /nfs/dbraw/zinc/14/98/80/563149880.db2.gz FOWWTIFQLVWUGV-UHFFFAOYSA-N 0 0 430.551 4.258 3 0 IIAFRN CC(C)c1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)NCc3cccnc3)no2)cc1 ZINC000061930057 563150610 /nfs/dbraw/zinc/15/06/10/563150610.db2.gz XYNXEBFMRZSYPV-QFIPXVFZSA-N 0 0 432.524 4.490 3 0 IIAFRN CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)C1 ZINC000061936274 563150941 /nfs/dbraw/zinc/15/09/41/563150941.db2.gz QBPISQABEKQOCG-FQEVSTJZSA-N 0 0 437.540 4.202 3 0 IIAFRN Cc1ccc2c(c1)nc1n(c2=O)-c2cc(Cl)ccc2C(=O)N[C@@H]1Cc1ccc(O)cc1 ZINC000061949263 563151751 /nfs/dbraw/zinc/15/17/51/563151751.db2.gz UOQWZAQPGPQKGA-HXUWFJFHSA-N 0 0 431.879 4.080 3 0 IIAFRN COc1ccc(CNC(=O)c2sc3nc(OCc4ccncc4)cc(C)c3c2N)cc1 ZINC000064704941 563156699 /nfs/dbraw/zinc/15/66/99/563156699.db2.gz SQYWIIOLILGBPF-UHFFFAOYSA-N 0 0 434.521 4.100 1 0 IIAFRN [NH3+]Cc1cc(C(=O)[O-])ccc1CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 ZINC000066100352 563158158 /nfs/dbraw/zinc/15/81/58/563158158.db2.gz WYZPIVWJYBMBAN-QHCPKHFHSA-N 0 0 441.535 4.195 1 0 IIAFRN CCOC(=O)CN1c2ccccc2[C@@]2(O[C@@H](COc3ccccc3)CC3=C2CCC3)C1=O ZINC000066167159 563159803 /nfs/dbraw/zinc/15/98/03/563159803.db2.gz VSOACGVRXVQDJK-FQRUVTKNSA-N 0 0 433.504 4.140 1 0 IIAFRN Cc1cccc(NC(=S)NC(=O)Nc2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)c1 ZINC000071281008 563161462 /nfs/dbraw/zinc/16/14/62/563161462.db2.gz ZBWULCFXXKKPPJ-UHFFFAOYSA-N 0 0 444.516 4.243 1 0 IIAFRN CCOC(=O)C1=C[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1 ZINC000072140765 563164549 /nfs/dbraw/zinc/16/45/49/563164549.db2.gz HPLLRMIXGJCAFM-VXKWHMMOSA-N 0 0 443.565 4.345 3 0 IIAFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)C(C)C)cc1OC ZINC000072181240 563167151 /nfs/dbraw/zinc/16/71/51/563167151.db2.gz YTQXBXMFEBDFCP-UHFFFAOYSA-N 0 0 431.554 4.487 1 0 IIAFRN CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]ccc3c2)c1Cl ZINC000072181379 563167239 /nfs/dbraw/zinc/16/72/39/563167239.db2.gz HLYNXCOGNBUCJM-UHFFFAOYSA-N 0 0 427.313 4.274 1 0 IIAFRN O=C(NC1CCN([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1cccc(F)c1 ZINC000072184542 563167882 /nfs/dbraw/zinc/16/78/82/563167882.db2.gz QRQNVSQURDEWOA-QFIPXVFZSA-N 0 0 442.897 4.392 1 0 IIAFRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c[nH]nc1-c1ccc(SC)cc1 ZINC000073129460 563168602 /nfs/dbraw/zinc/16/86/02/563168602.db2.gz MGKZEMZFKPZQQX-UHFFFAOYSA-N 0 0 441.553 4.160 1 0 IIAFRN COc1cc2nncc(-c3cnc(N4CCC(C(C)(C)O)CC4)c(Cl)c3)c2cc1OC ZINC000073312243 563172299 /nfs/dbraw/zinc/17/22/99/563172299.db2.gz PCWFEQXVITVWKK-UHFFFAOYSA-N 0 0 442.947 4.350 1 0 IIAFRN CN(c1ccc([C@](O)(c2cccs2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 ZINC000084690369 563176408 /nfs/dbraw/zinc/17/64/08/563176408.db2.gz MEDXAXAYXXHRHQ-SFHVURJKSA-N 0 0 427.469 4.371 1 0 IIAFRN COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)N3CCCC3)cc2C1 ZINC000084711587 563177535 /nfs/dbraw/zinc/17/75/35/563177535.db2.gz MKRGETVAXCLTGX-IBGZPJMESA-N 0 0 434.945 4.269 1 0 IIAFRN CCCCNC(=O)c1cc(NC(=O)CN2CCCCC2)ccc1Oc1ccc(OC)cc1 ZINC000084713421 563177755 /nfs/dbraw/zinc/17/77/55/563177755.db2.gz CSLHHWNUDKRWGM-UHFFFAOYSA-N 0 0 439.556 4.442 1 0 IIAFRN CNC(=O)c1cccc(CC[C@]2(O)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1 ZINC000095559705 563182039 /nfs/dbraw/zinc/18/20/39/563182039.db2.gz UTRSLGXBKJOIRA-SVBPBHIXSA-N 0 0 445.538 4.475 1 0 IIAFRN COc1ccc(C2=NN(C(=O)[C@@H]3COc4ccccc4O3)[C@@H](c3ccccc3F)C2)cc1 ZINC000095560486 563182263 /nfs/dbraw/zinc/18/22/63/563182263.db2.gz IKPRHLCEJHFKOO-QPPBQGQZSA-N 0 0 432.451 4.352 1 0 IIAFRN C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1c(F)cccc1C(N)=O ZINC000095561572 563182410 /nfs/dbraw/zinc/18/24/10/563182410.db2.gz RXKOONOMKQNYFS-IZZNHLLZSA-N 0 0 449.501 4.353 1 0 IIAFRN CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000095567621 563183756 /nfs/dbraw/zinc/18/37/56/563183756.db2.gz ITIOMXNGROIQHT-SFHVURJKSA-N 0 0 444.311 4.368 3 0 IIAFRN CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Cl)[C@@H]1c1cccc(Cl)c1 ZINC000095569580 563184163 /nfs/dbraw/zinc/18/41/63/563184163.db2.gz UTBSRMBPBHECBJ-GOSISDBHSA-N 0 0 426.321 4.229 3 0 IIAFRN COc1cc(/C=C/c2nnc(-c3cc(Br)c(Br)[nH]3)o2)ccc1O ZINC000095572523 563184775 /nfs/dbraw/zinc/18/47/75/563184775.db2.gz DYDKGESAOWZXRO-HWKANZROSA-N 0 0 441.079 4.474 1 0 IIAFRN COc1cc(OC)c([C@@H](CC(=O)N2CCC[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000095582214 563187855 /nfs/dbraw/zinc/18/78/55/563187855.db2.gz MZOZONZZJSCTMH-LPHOPBHVSA-N 0 0 441.524 4.222 1 0 IIAFRN CCOC(=O)C1=CN(c2ccccc2OC)C=C(C(=O)OCC)C1c1ccc(F)cc1 ZINC000095586427 563189155 /nfs/dbraw/zinc/18/91/55/563189155.db2.gz NDJUKDKQRLKTNV-UHFFFAOYSA-N 0 0 425.456 4.332 1 0 IIAFRN CCOC(=O)C1=CN(c2ccccc2OC)C=C(C(=O)OCC)C1c1ccc(F)c(F)c1 ZINC000095590431 563189991 /nfs/dbraw/zinc/18/99/91/563189991.db2.gz ZXORGWYQHRJDOF-UHFFFAOYSA-N 0 0 443.446 4.471 1 0 IIAFRN O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1nnc(Nc2ccccc2)s1 ZINC000095596385 563191526 /nfs/dbraw/zinc/19/15/26/563191526.db2.gz GEYWKBYQSMNMTL-UHFFFAOYSA-N 0 0 441.516 4.277 1 0 IIAFRN CCOC(=O)[C@]12CCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCCC1)C2 ZINC000095602350 563193143 /nfs/dbraw/zinc/19/31/43/563193143.db2.gz OXEIRFIZNGCIAR-RLWLMLJZSA-N 0 0 442.600 4.355 3 0 IIAFRN O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1c[nH]c2ncccc12 ZINC000096173179 563195861 /nfs/dbraw/zinc/19/58/61/563195861.db2.gz GYQLTUPASRBZDN-UHFFFAOYSA-N 0 0 426.524 4.058 1 0 IIAFRN COc1ccc2[nH]c(N3CCC4(CCCN(Cc5c[nH]c6ccccc56)C4=O)CC3)nc2c1 ZINC000096173197 563195872 /nfs/dbraw/zinc/19/58/72/563195872.db2.gz VWNWGZFSBMMYSN-UHFFFAOYSA-N 0 0 443.551 4.462 1 0 IIAFRN COc1cc(/C=C/C(=O)Nc2ccc(C)cc2N)ccc1OCC(=O)Nc1cccc(F)c1 ZINC000096938650 563199887 /nfs/dbraw/zinc/19/98/87/563199887.db2.gz QEWSKOASAAZGSD-DHZHZOJOSA-N 0 0 449.482 4.394 1 0 IIAFRN CC(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1 ZINC000096940081 563200208 /nfs/dbraw/zinc/20/02/08/563200208.db2.gz LTKZCHKSOAHTRI-UHFFFAOYSA-N 0 0 433.537 4.321 1 0 IIAFRN CC(C)(C)c1nc2ccccc2c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1 ZINC000001342550 534905952 /nfs/dbraw/zinc/90/59/52/534905952.db2.gz OAXNIMBJVHHUDA-UHFFFAOYSA-N 0 0 436.581 4.495 3 0 IIAFRN COc1c(C2=COc3cc4c(cc3[C@@H]2O)C[C@@H](O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2 ZINC000003979011 560192969 /nfs/dbraw/zinc/19/29/69/560192969.db2.gz SAULPBKVTBPTAH-PKTZIBPZSA-N 0 0 436.504 4.421 1 0 in-vitro IIAFRN CCOC(=O)c1[nH]c(Br)c(-c2ccc(OC)c(OC)c2)c1Br ZINC000001638633 562923459 /nfs/dbraw/zinc/92/34/59/562923459.db2.gz OMASOAOYMQBFGC-UHFFFAOYSA-N 0 0 433.096 4.401 1 0 IIAFRN O=C(c1cc2ccccc2oc1=O)N1CC(=O)Nc2ccc(F)cc2[C@H]1c1ccc(F)cc1 ZINC000002456483 562927903 /nfs/dbraw/zinc/92/79/03/562927903.db2.gz TZFZBGBLHUTDGC-HSZRJFAPSA-N 0 0 446.409 4.255 3 0 IIAFRN [NH3+]CCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])cc1 ZINC000003806363 562938265 /nfs/dbraw/zinc/93/82/65/562938265.db2.gz JFPPNMCJDHWZDM-QHCPKHFHSA-N 0 0 442.556 4.287 1 0 IIAFRN O=c1c(-c2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1 ZINC000004238615 562942894 /nfs/dbraw/zinc/94/28/94/562942894.db2.gz WVYHQIJTWXPBOQ-GOSISDBHSA-N 0 0 434.883 4.478 1 0 IIAFRN O=C(Cc1cccs1)N(C[C@H]1CCCO1)[C@@H](C(=O)NC1CCCC1)c1cccs1 ZINC000004411556 562943316 /nfs/dbraw/zinc/94/33/16/562943316.db2.gz CRZVIMUDNUKTIP-DYESRHJHSA-N 0 0 432.611 4.160 3 0 IIAFRN CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N[C@@H](C)CCc1ccccc1)C2=O ZINC000008394559 562949238 /nfs/dbraw/zinc/94/92/38/562949238.db2.gz ZDAAXYAJKRAPHH-ISKPRUBYSA-N 0 0 427.589 4.041 3 0 IIAFRN COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N(C)C3CCCCC3)cc2c1 ZINC000008582726 562949684 /nfs/dbraw/zinc/94/96/84/562949684.db2.gz IKQUGQLRBNSFLW-QFIPXVFZSA-N 0 0 436.560 4.405 3 0 IIAFRN CCOc1ccc(NC(=O)[C@@H](C)n2c3c(c(C)nn3C)c(-c3ccccc3)cc2=O)cc1 ZINC000008605127 562956635 /nfs/dbraw/zinc/95/66/35/562956635.db2.gz WHIMIQOWYXTIGE-QGZVFWFLSA-N 0 0 430.508 4.309 1 0 IIAFRN CCOC(=O)c1cccc(NC(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)c1 ZINC000008611664 562958706 /nfs/dbraw/zinc/95/87/06/562958706.db2.gz CYYXBKREDORJCJ-UHFFFAOYSA-N 0 0 443.503 4.388 1 0 IIAFRN CCOc1cc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Cl)c1OC ZINC000008686405 562962814 /nfs/dbraw/zinc/96/28/14/562962814.db2.gz ZXLQIKBYLSJLEQ-FOWTUZBSSA-N 0 0 441.915 4.023 3 0 IIAFRN O=C(Cc1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000011524154 562978807 /nfs/dbraw/zinc/97/88/07/562978807.db2.gz SQAJXBGZLZTIBS-UHFFFAOYSA-N 0 0 445.950 4.134 1 0 IIAFRN Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)CCN1Cc2ccccc2C1=O ZINC000011933932 562979900 /nfs/dbraw/zinc/97/99/00/562979900.db2.gz KCNCUMYWZUAVAZ-JOCHJYFZSA-N 0 0 442.563 4.357 3 0 IIAFRN Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)c2noc3c2CCCC3)C1 ZINC000011995922 562980235 /nfs/dbraw/zinc/98/02/35/562980235.db2.gz WECPEXQWDYELIK-KRWDZBQOSA-N 0 0 449.580 4.359 1 0 IIAFRN Cc1ccc(N2CCN(C(=O)[C@H]3CCC(=O)N(Cc4ccc(Cl)cc4)C3)CC2)c(C)c1 ZINC000012308070 562981064 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439.523 4.235 1 0 IIAFRN CCCc1nc(C)n2[nH]c(=S)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013737970 563002636 /nfs/dbraw/zinc/00/26/36/563002636.db2.gz HDWPGYJMVQDYQW-UHFFFAOYSA-N 0 0 442.552 4.112 1 0 IIAFRN COc1ccc([C@]2(OC)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1 ZINC000013761554 563005259 /nfs/dbraw/zinc/00/52/59/563005259.db2.gz LSQBMBUQIJTXOS-SANMLTNESA-N 0 0 430.456 4.476 1 0 IIAFRN COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cccc3ccccc32)CC1 ZINC000013813926 563009116 /nfs/dbraw/zinc/00/91/16/563009116.db2.gz DVPUYYGAHQBZEY-UHFFFAOYSA-N 0 0 439.943 4.063 1 0 IIAFRN CC[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c1cccc2OC ZINC000013817371 563009548 /nfs/dbraw/zinc/00/95/48/563009548.db2.gz VUIXDNUFBGBORQ-JOCHJYFZSA-N 0 0 449.595 4.042 1 0 IIAFRN C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)Cc2ccccc2)C1 ZINC000013823446 563010219 /nfs/dbraw/zinc/01/02/19/563010219.db2.gz QXEJOEBXRQAVIM-KQGSDPMOSA-N 0 0 438.564 4.392 1 0 IIAFRN Cc1ccc(Sc2cncc3sc(C(=O)NCCCN4CCOCC4)cc32)cc1 ZINC000013862333 563013042 /nfs/dbraw/zinc/01/30/42/563013042.db2.gz BAMQIZHSONHTIY-UHFFFAOYSA-N 0 0 427.595 4.208 1 0 IIAFRN O=C(c1c[nH]c2ccc(Br)cc12)C1=N/C(=C\c2c[nH]c3ccccc23)C(=O)N1 ZINC000014686767 563014828 /nfs/dbraw/zinc/01/48/28/563014828.db2.gz SNEYVMRBISXTQK-WSVATBPTSA-N 0 0 433.265 4.164 1 0 IIAFRN CC(C)=CC[C@@H](Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)[C@@H](C)CO ZINC000014711659 563014923 /nfs/dbraw/zinc/01/49/23/563014923.db2.gz ZKKGYEOMZNZTOJ-NPGVVQFXSA-N 0 0 442.508 4.359 1 0 IIAFRN CCCC[C@@H](CC)C(=O)Nc1ccc2cnn(Cc3ccc(-c4nn[nH]n4)cc3OC)c2c1 ZINC000026484453 563032344 /nfs/dbraw/zinc/03/23/44/563032344.db2.gz ICXZQEBOVRHGRL-MRXNPFEDSA-N 0 0 447.543 4.428 1 0 IIAFRN COc1cc(CN2N=C(c3ccc(OC)c(OC)c3)[C@H]3CCCC[C@@H]3C2=O)cc(OC)c1 ZINC000026566821 563033062 /nfs/dbraw/zinc/03/30/62/563033062.db2.gz WDMINEFVSXLMJR-SFTDATJTSA-N 0 0 438.524 4.274 1 0 IIAFRN O=C(CCCN1CCN(CC[C@H]2CCc3sccc3C2=O)CC1)c1ccc(F)cc1 ZINC000026672579 563035405 /nfs/dbraw/zinc/03/54/05/563035405.db2.gz AWPTVVFLXLCOBI-LJQANCHMSA-N 0 0 428.573 4.303 1 0 IIAFRN NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-c3ccncc3Cl)ccc2c1=O ZINC000027305763 563041241 /nfs/dbraw/zinc/04/12/41/563041241.db2.gz XSQLNMFYTBVBOK-UHFFFAOYSA-N 0 0 426.259 4.164 1 0 IIAFRN O=C(/C=C/c1cccnc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027989422 563048869 /nfs/dbraw/zinc/04/88/69/563048869.db2.gz PGFAXHIRKZWFBW-NIAUNUSRSA-N 0 0 444.966 4.176 1 0 IIAFRN O=C(Oc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027991480 563048979 /nfs/dbraw/zinc/04/89/79/563048979.db2.gz PAFGFQNQBKRIDU-QHCPKHFHSA-N 0 0 434.927 4.135 1 0 IIAFRN O=S1(=O)[N-]c2ccccc2N1C1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)CC1 ZINC000028385919 563054137 /nfs/dbraw/zinc/05/41/37/563054137.db2.gz PTFUZJCEPJKGQQ-UHFFFAOYSA-N 0 0 449.576 4.407 1 0 IIAFRN Cc1ccc2c(c1F)CSc1c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2 ZINC000028521122 563055938 /nfs/dbraw/zinc/05/59/38/563055938.db2.gz DBYNZDLOIRGYTE-UHFFFAOYSA-N 0 0 443.447 4.259 1 0 IIAFRN COc1ccc(CN2CCC(NC(=O)c3cc(Cl)cnc3NCC(C)C)CC2)cc1F ZINC000028525979 563056880 /nfs/dbraw/zinc/05/68/80/563056880.db2.gz NSEXQYXQGOAKST-UHFFFAOYSA-N 0 0 448.970 4.345 1 0 IIAFRN CC(=O)Nc1cccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)c1 ZINC000028645242 563060668 /nfs/dbraw/zinc/06/06/68/563060668.db2.gz UOFLBODIZRAHMR-UHFFFAOYSA-N 0 0 429.402 4.127 1 0 IIAFRN O=C(NCC1(O)CCCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F ZINC000028645351 563060711 /nfs/dbraw/zinc/06/07/11/563060711.db2.gz FIPRYNJHSXMAOS-UHFFFAOYSA-N 0 0 428.842 4.317 1 0 IIAFRN CC(C)Nc1nc2nc(SCc3cccc(F)c3F)nc(N[C@H](C)CO)c2s1 ZINC000028820776 563065184 /nfs/dbraw/zinc/06/51/84/563065184.db2.gz PVBCUDZVTSPYDM-SNVBAGLBSA-N 0 0 425.530 4.270 1 0 IIAFRN CCCNC(=O)c1cc2c(o1)c(OC)ccc2CN1CCc2cc(OC)c(OC)cc2C1 ZINC000028878045 563067763 /nfs/dbraw/zinc/06/77/63/563067763.db2.gz WLTYJVBUSNBYAD-UHFFFAOYSA-N 0 0 438.524 4.157 1 0 IIAFRN Cn1cnc(NCCc2ccc3c(c2)OCO3)c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000028889159 563068311 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NC(=O)N1C(=O)/C(=C(\OC(=O)c2cccnc2)c2cccs2)c2cc(F)c(Cl)cc21 ZINC000029476660 563080907 /nfs/dbraw/zinc/08/09/07/563080907.db2.gz BCOFYFZYCYNUNE-MSUUIHNZSA-N 0 0 443.843 4.086 1 0 IIAFRN CCOC(=O)C1=C[C@@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1F ZINC000034131382 563085632 /nfs/dbraw/zinc/08/56/32/563085632.db2.gz AWXXJDGHPKRGDW-VXKWHMMOSA-N 0 0 431.529 4.394 3 0 IIAFRN O=c1c2ccc(F)cc2nc(CSc2ncnc3[nH]cnc32)n1-c1ccccc1Cl ZINC000034392522 563086309 /nfs/dbraw/zinc/08/63/09/563086309.db2.gz TUUZKUKCKBFCKN-UHFFFAOYSA-N 0 0 438.875 4.137 1 0 IIAFRN CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(CC4CC4)nccn32)n1 ZINC000034948013 563088588 /nfs/dbraw/zinc/08/85/88/563088588.db2.gz GUHUQPHEGAYGKK-UHFFFAOYSA-N 0 0 446.530 4.375 1 0 IIAFRN COCCOn1nc(N)c2c1cccc2-c1ccc(NC(=O)Nc2cc(C)ccc2F)cc1 ZINC000036338932 563092996 /nfs/dbraw/zinc/09/29/96/563092996.db2.gz DVAPEEIVFMOBQW-UHFFFAOYSA-N 0 0 449.486 4.452 1 0 IIAFRN CCOC(=O)[C@]12Cc3cc(OC)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12 ZINC000036382984 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IIAFRN CCOC(=O)c1oc2c(c1C)C(=O)C[C@H](CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2 ZINC000040430934 563103513 /nfs/dbraw/zinc/10/35/13/563103513.db2.gz AKMIHZSKBZGYES-INIZCTEOSA-N 0 0 441.499 4.244 1 0 IIAFRN COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1 ZINC000040849164 563107926 /nfs/dbraw/zinc/10/79/26/563107926.db2.gz KDWCJCMSDPWPDB-UHFFFAOYSA-N 0 0 436.475 4.198 1 0 IIAFRN CC(C)[C@H](C)Nc1cc(-c2nc(SC[C@H](O)CO)[nH]c2-c2ccc(F)cc2)ccn1 ZINC000040861892 563108218 /nfs/dbraw/zinc/10/82/18/563108218.db2.gz REHAUQAQYJALOK-KBXCAEBGSA-N 0 0 430.549 4.180 1 0 IIAFRN CCCC(CCC)C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1 ZINC000040863837 563108562 /nfs/dbraw/zinc/10/85/62/563108562.db2.gz PIHGHHLPHXABGM-LRJKXPEMSA-N 0 0 439.346 4.270 1 0 IIAFRN O=C1C(=O)N(c2ccccc2Cl)C(=S)N1CCNc1ccnc2cc(Cl)ccc21 ZINC000040878568 563109544 /nfs/dbraw/zinc/10/95/44/563109544.db2.gz NPBDUBFUHRFPDY-UHFFFAOYSA-N 0 0 445.331 4.114 1 0 IIAFRN CCCO[C@H]1C[C@H](c2ccccc2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 ZINC000040917660 563111627 /nfs/dbraw/zinc/11/16/27/563111627.db2.gz LEVOLEGATXVRNY-QUCCMNQESA-N 0 0 428.920 4.239 1 0 IIAFRN Cc1ccsc1[C@H]1C(C(=O)N2CCN(c3ccc(F)cc3)CC2)=C(C)Nc2ccnn21 ZINC000040935077 563112543 /nfs/dbraw/zinc/11/25/43/563112543.db2.gz SKAACXGDHBJQHQ-OAQYLSRUSA-N 0 0 437.544 4.030 1 0 IIAFRN COc1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1CN1CCOCC1 ZINC000040939775 563113427 /nfs/dbraw/zinc/11/34/27/563113427.db2.gz XDPKGIFUGQEWKO-UHFFFAOYSA-N 0 0 442.519 4.323 1 0 IIAFRN Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2Br)cc1 ZINC000040943295 563113593 /nfs/dbraw/zinc/11/35/93/563113593.db2.gz IAENIESYKGMJLP-UHFFFAOYSA-N 0 0 432.225 4.066 1 0 IIAFRN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CCCCC1 ZINC000043024040 563117387 /nfs/dbraw/zinc/11/73/87/563117387.db2.gz XMDPSGMEIHKVGI-SANMLTNESA-N 0 0 430.504 4.127 1 0 IIAFRN COc1nc2ccc(Cl)cc2nc1NC(=O)N1CCN(c2cc(C)cc(C)c2)CC1 ZINC000043130421 563119091 /nfs/dbraw/zinc/11/90/91/563119091.db2.gz STASXRMFZMPVMH-UHFFFAOYSA-N 0 0 425.920 4.263 1 0 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434.380 4.399 1 0 IIAFRN O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2Br)cc1)c1ccncc1F ZINC000026753166 563036621 /nfs/dbraw/zinc/03/66/21/563036621.db2.gz CGFLXAHWZOODHH-UHFFFAOYSA-N 0 0 429.171 4.440 1 0 IIAFRN COC(=O)Nc1nc2cc(C(=O)c3cc(COC(=O)c4ccccc4)cs3)ccc2[nH]1 ZINC000027331910 563041803 /nfs/dbraw/zinc/04/18/03/563041803.db2.gz FWZXMSBJVYRRJF-UHFFFAOYSA-N 0 0 435.461 4.391 1 0 IIAFRN O=C([O-])CC[NH+]1CCC(=C2c3ccc(Br)cc3OCc3cccnc32)CC1 ZINC000027560770 563044182 /nfs/dbraw/zinc/04/41/82/563044182.db2.gz WPSVQOFJEXNGDN-UHFFFAOYSA-N 0 0 429.314 4.109 1 0 IIAFRN CCCCC[C@H](O)/C=C/[C@H]1[C@H](SC[C@@H](C)O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC ZINC000027989982 563048940 /nfs/dbraw/zinc/04/89/40/563048940.db2.gz GJDCLEKEHAGYTF-LJQQZIMTSA-N 0 0 440.646 4.461 1 0 IIAFRN CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)C(=O)C[C@@H]1SC[C@H](C)O ZINC000027989987 563048996 /nfs/dbraw/zinc/04/89/96/563048996.db2.gz GJDCLEKEHAGYTF-JBHPKPCESA-N 0 0 440.646 4.461 1 0 IIAFRN CC[C@H](C)[C@@H](NC(=O)n1nnc2ccccc21)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000028116848 563050947 /nfs/dbraw/zinc/05/09/47/563050947.db2.gz OWQMYCARXPIMJN-FDDCHVKYSA-N 0 0 441.535 4.310 1 0 IIAFRN COC[C@H](COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O)OC(C)=O ZINC000028220130 563051694 /nfs/dbraw/zinc/05/16/94/563051694.db2.gz HYXLDRSBBJHPBU-LJQANCHMSA-N 0 0 440.414 4.444 1 0 IIAFRN Cn1c(C(=O)NN2CCOCC2)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 ZINC000028345239 563053062 /nfs/dbraw/zinc/05/30/62/563053062.db2.gz MKEFXWPVEOSDAH-UHFFFAOYSA-N 0 0 431.323 4.038 1 0 IIAFRN COc1cc(Nc2ccncc2-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)cc(OC)c1 ZINC000028530145 563057462 /nfs/dbraw/zinc/05/74/62/563057462.db2.gz ANHPPYBQQRNPID-UHFFFAOYSA-N 0 0 446.467 4.142 1 0 IIAFRN CC(=O)Nc1cc2ncccc2cc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C ZINC000028530860 563057632 /nfs/dbraw/zinc/05/76/32/563057632.db2.gz MVIVWOSZVYNMQN-RUJXFNLJSA-N 0 0 446.526 4.078 1 0 IIAFRN O=C1[C@H]2N=C(c3ccccc3Cl)N(c3ccc(Cl)cc3)[C@H]2N=CN1CC(F)(F)F ZINC000028568466 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427.353 4.234 1 0 IIAFRN CCCCn1c(=O)c2cc(F)cnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000029051187 563073053 /nfs/dbraw/zinc/07/30/53/563073053.db2.gz HHWOGTSOLUKYML-UHFFFAOYSA-N 0 0 443.486 4.033 1 0 IIAFRN Cc1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C)C2)cc1 ZINC000029127640 563074924 /nfs/dbraw/zinc/07/49/24/563074924.db2.gz DVDKEBCTGVWNBS-XMMPIXPASA-N 0 0 437.540 4.360 1 0 IIAFRN O=C([O-])COc1ccc(Cc2ccc(CC[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2)cc1 ZINC000029131651 563075661 /nfs/dbraw/zinc/07/56/61/563075661.db2.gz XUITYTKWUCWVPD-DEOSSOPVSA-N 0 0 439.939 4.260 1 0 IIAFRN CC[C@H](OC(C)=O)c1nc2c(cccc2C(F)(F)F)c(O)c1C(=O)Nc1nccs1 ZINC000029247149 563077160 /nfs/dbraw/zinc/07/71/60/563077160.db2.gz FBNSTPRHSJRFRM-LBPRGKRZSA-N 0 0 439.415 4.270 1 0 IIAFRN COc1ccc([C@@]2(Cc3cc[n+]([O-])cc3)C(=O)Nc3ccccc32)cc1OC1CCCC1 ZINC000029472090 563080691 /nfs/dbraw/zinc/08/06/91/563080691.db2.gz AHQFNBBFTLKREF-AREMUKBSSA-N 0 0 430.504 4.131 1 0 IIAFRN COc1ccc(C(=C/C=C/C(=O)NCCOCc2cccnc2)c2ccc(OC)cc2)cc1 ZINC000029484284 563081244 /nfs/dbraw/zinc/08/12/44/563081244.db2.gz BXIYWFGTRWBYOM-XVNBXDOJSA-N 0 0 444.531 4.420 1 0 IIAFRN CC1(C)OC[C@@H](CO[C@H]2N=C(c3ccccc3Cl)c3cc(Cl)ccc3NC2=O)O1 ZINC000033825674 563084788 /nfs/dbraw/zinc/08/47/88/563084788.db2.gz VBZYZPGFGASZPJ-ZUOKHONESA-N 0 0 435.307 4.277 1 0 IIAFRN O=C(OCc1ccccc1)N1CCCC[C@@H]1CNc1nccc(-n2cnc3ccccc32)n1 ZINC000033998877 563085190 /nfs/dbraw/zinc/08/51/90/563085190.db2.gz AKPVKDIRANWWPM-HXUWFJFHSA-N 0 0 442.523 4.419 1 0 IIAFRN COc1ccc(-c2cc(N)c(C(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC ZINC000035065327 563089147 /nfs/dbraw/zinc/08/91/47/563089147.db2.gz RWHWKWUPFYVXEK-UHFFFAOYSA-N 0 0 429.494 4.271 1 0 IIAFRN CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(CCCC(F)(F)F)c2)C1=O ZINC000035262401 563089722 /nfs/dbraw/zinc/08/97/22/563089722.db2.gz YRLBQVQPCPSMRE-OAQYLSRUSA-N 0 0 441.400 4.413 1 0 IIAFRN CN1CCN(c2nccc(N(C(=O)Nc3ccccc3Cl)c3ccc(F)cc3)n2)CC1 ZINC000035879685 563090293 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C[C@H](C(=O)NCC(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000038349152 563097490 /nfs/dbraw/zinc/09/74/90/563097490.db2.gz WATBTFKUISZCGK-KRWDZBQOSA-N 0 0 440.540 4.249 1 0 IIAFRN COc1ccc(N2Cc3cnc(Nc4ccccc4)nc3N([C@H]3CC[C@H](O)C3)C2=O)cc1 ZINC000038391679 563097572 /nfs/dbraw/zinc/09/75/72/563097572.db2.gz NDEFXZOKPREYOV-PMACEKPBSA-N 0 0 431.496 4.089 1 0 IIAFRN Cc1ccc(S(=O)(=O)n2ccc3cc(C(=O)Oc4cncc(Cl)c4)ccc32)cc1 ZINC000040425379 563103061 /nfs/dbraw/zinc/10/30/61/563103061.db2.gz SXUXZAGERSBZTC-UHFFFAOYSA-N 0 0 426.881 4.454 1 0 IIAFRN CC(C)(O)CCc1c(O)cc(O)c2c1O[C@H](c1cc3c(cc1O)OC(C)(C)C=C3)CC2=O ZINC000040576223 563105277 /nfs/dbraw/zinc/10/52/77/563105277.db2.gz YRFONVUVHGLFMJ-NRFANRHFSA-N 0 0 440.492 4.398 1 0 IIAFRN O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c32)cc1 ZINC000040845256 563107351 /nfs/dbraw/zinc/10/73/51/563107351.db2.gz NPRDYVFWWBTECJ-UHFFFAOYSA-N 0 0 428.370 4.244 1 0 IIAFRN CC(C)=CCc1c(O)c2c(cc1[C@@H]1CCc3ccc(O)cc3O1)[C@H](O)[C@H](O)C(C)(C)O2 ZINC000040867316 563108929 /nfs/dbraw/zinc/10/89/29/563108929.db2.gz YJRPYTOREHMPPM-APTRMMRNSA-N 0 0 426.509 4.238 1 0 IIAFRN CC(C)=CCc1c(O)c2c(cc1[C@@H]1CCc3ccc(O)cc3O1)[C@@H](O)[C@@H](O)C(C)(C)O2 ZINC000040867311 563108957 /nfs/dbraw/zinc/10/89/57/563108957.db2.gz YJRPYTOREHMPPM-BPUDTRNYSA-N 0 0 426.509 4.238 1 0 IIAFRN CC(C)Oc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3cccc(N)c3)cc2)ccc1C(=O)[O-] ZINC000040894464 563110310 /nfs/dbraw/zinc/11/03/10/563110310.db2.gz FBNLQTLDGXMFSU-DEOSSOPVSA-N 0 0 434.536 4.287 1 0 IIAFRN COc1cccc(CSc2nnc([C@H](C)Sc3nc4nc(C)cc(C)n4n3)o2)c1 ZINC000040918554 563111848 /nfs/dbraw/zinc/11/18/48/563111848.db2.gz VBVPTTDEBJJNPC-ZDUSSCGKSA-N 0 0 428.543 4.278 1 0 IIAFRN Nc1n[nH]c2c1S(=O)(=O)c1ccc(Cl)cc1N2c1ccc(Br)cc1 ZINC000040943533 563113627 /nfs/dbraw/zinc/11/36/27/563113627.db2.gz QPBNMJVLZBQYQP-UHFFFAOYSA-N 0 0 425.695 4.024 1 0 IIAFRN Cn1cncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1 ZINC000040951208 563114005 /nfs/dbraw/zinc/11/40/05/563114005.db2.gz VDKGHNONPLKNFN-UHFFFAOYSA-N 0 0 428.826 4.040 1 0 IIAFRN COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(Cc3ccncc3)c2c1 ZINC000043021842 563117308 /nfs/dbraw/zinc/11/73/08/563117308.db2.gz BFPMUXZHSNWZLM-UHFFFAOYSA-N 0 0 432.476 4.350 1 0 IIAFRN COc1cccc(Cc2cc(C)nn(CCNc3ccc(Br)cc3)c2=O)c1 ZINC000043060923 563117637 /nfs/dbraw/zinc/11/76/37/563117637.db2.gz BAEBVTTYCBRAID-UHFFFAOYSA-N 0 0 428.330 4.026 1 0 IIAFRN CS(=O)(=O)c1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1 ZINC000043062862 563117748 /nfs/dbraw/zinc/11/77/48/563117748.db2.gz ZOSPQVHJKQIQSQ-UHFFFAOYSA-N 0 0 429.488 4.320 1 0 IIAFRN Cc1ccc2c(ccn([C@H](C)CO)c2=O)c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1 ZINC000043120385 563118795 /nfs/dbraw/zinc/11/87/95/563118795.db2.gz JECILOFRRYCNDH-CYBMUJFWSA-N 0 0 436.405 4.202 1 0 IIAFRN Cc1cccc2[nH]c(-c3cccc(-c4cccc(NC(=O)CN5CCN(C)CC5)c4)c3)nc21 ZINC000045193898 563124098 /nfs/dbraw/zinc/12/40/98/563124098.db2.gz KZRDUWSLKBWMRS-UHFFFAOYSA-N 0 0 439.563 4.391 1 0 IIAFRN 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C[C@](O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1ccc3nsnc3c1)CCO2 ZINC000011910235 562979748 /nfs/dbraw/zinc/97/97/48/562979748.db2.gz URAFYWHPTQPGQK-VWLOTQADSA-N 0 0 447.560 4.372 1 0 IIAFRN CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCc3c[nH]cn3)[nH]c(=O)c12 ZINC000012355066 562981280 /nfs/dbraw/zinc/98/12/80/562981280.db2.gz HFKLWNXZLWTEPV-UHFFFAOYSA-N 0 0 437.718 4.140 1 0 IIAFRN O=C(NC[C@@H]1CCCO1)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F ZINC000013124136 562984845 /nfs/dbraw/zinc/98/48/45/562984845.db2.gz DBRZLZGTFINYHF-MJBXVCDLSA-N 0 0 446.832 4.245 1 0 IIAFRN CCOC(=O)C1=C(CCc2ccccc2)NC(=O)N[C@@H]1c1ccc(Br)cc1 ZINC000013125895 562984954 /nfs/dbraw/zinc/98/49/54/562984954.db2.gz DHLMTBPNRNUPAE-LJQANCHMSA-N 0 0 429.314 4.253 3 0 IIAFRN O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3ncccc32)CC1 ZINC000013528880 562991929 /nfs/dbraw/zinc/99/19/29/562991929.db2.gz COCSTHWVIMIGDL-UHFFFAOYSA-N 0 0 426.480 4.171 1 0 IIAFRN CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1n[nH]c2cccc(F)c21 ZINC000013559134 562993662 /nfs/dbraw/zinc/99/36/62/562993662.db2.gz QOQQQBGTNLEWNP-INIZCTEOSA-N 0 0 434.512 4.175 1 0 IIAFRN Cc1nccn1-c1ccc(COc2cc(F)cc(C3([S@](C)=O)CCOCC3)c2)cc1 ZINC000013559340 562993924 /nfs/dbraw/zinc/99/39/24/562993924.db2.gz FPDSXNHWRBTRHB-SSEXGKCCSA-N 0 0 428.529 4.283 1 0 IIAFRN NS(=O)(=O)c1ccc([C@H](Nc2nc3ccccc3s2)C(=O)c2ccc(F)cc2)cc1 ZINC000013588957 562996116 /nfs/dbraw/zinc/99/61/16/562996116.db2.gz KNTSICBLNAURTI-IBGZPJMESA-N 0 0 441.509 4.119 1 0 IIAFRN C[C@H]1c2ccccc2C=C1C(=O)N[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O ZINC000013601767 562996906 /nfs/dbraw/zinc/99/69/06/562996906.db2.gz KPFNWYVWLUHPGO-IZHWHUGBSA-N 0 0 425.463 4.258 1 0 IIAFRN Cc1nc(C(C)C)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013734617 563002168 /nfs/dbraw/zinc/00/21/68/563002168.db2.gz WQECOURAYRIDKD-UHFFFAOYSA-N 0 0 439.523 4.235 1 0 IIAFRN CN(CCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc21 ZINC000013737882 563002627 /nfs/dbraw/zinc/00/26/27/563002627.db2.gz UCKJTPKYDOVULT-UHFFFAOYSA-N 0 0 425.529 4.102 1 0 IIAFRN COc1c(Cl)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl ZINC000013761823 563005304 /nfs/dbraw/zinc/00/53/04/563005304.db2.gz ATGNWRJVESLUOP-UHFFFAOYSA-N 0 0 448.278 4.440 1 0 IIAFRN O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](CCc2ccccc2)N1Cc1ccc2n[nH]cc2c1 ZINC000013782668 563006897 /nfs/dbraw/zinc/00/68/97/563006897.db2.gz ATLOVXNYEUHOMT-CYXNTTPDSA-N 0 0 440.547 4.062 1 0 IIAFRN CC[C@@H](COC)Oc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br ZINC000013794882 563007222 /nfs/dbraw/zinc/00/72/22/563007222.db2.gz OOVBKLLLXXTCAQ-AWEZNQCLSA-N 0 0 434.338 4.209 1 0 IIAFRN O=C([C@H]1[C@H](c2ccc(F)cc2)C(c2ccccc2)=NN1c1ccccc1)N1CCOC1=O ZINC000013813466 563008999 /nfs/dbraw/zinc/00/89/99/563008999.db2.gz PCPBSSDIZBQVRK-FYYLOGMGSA-N 0 0 429.451 4.181 3 0 IIAFRN CC[C@@H]1C(c2ccccc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O ZINC000013813889 563009146 /nfs/dbraw/zinc/00/91/46/563009146.db2.gz XJXTUTJTSKRQLV-IEBWSBKVSA-N 0 0 442.313 4.047 3 0 aggregator IIAFRN CC(C)=CC(=O)Oc1ccc(C(=O)N(C)c2ccccc2I)cc1 ZINC000013828757 563010867 /nfs/dbraw/zinc/01/08/67/563010867.db2.gz ZVYOEWKKYIKBDD-UHFFFAOYSA-N 0 0 435.261 4.439 1 0 IIAFRN Cn1c2ccc(CCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)cc2sc1=O ZINC000022445761 563025653 /nfs/dbraw/zinc/02/56/53/563025653.db2.gz IVPBWXCQFBOUNC-UHFFFAOYSA-N 0 0 436.408 4.267 1 0 IIAFRN Cc1cccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NCc2ccccc2)c1 ZINC000026171482 563029376 /nfs/dbraw/zinc/02/93/76/563029376.db2.gz IBFSTESMBHZKAL-VWLOTQADSA-N 0 0 440.547 4.203 1 0 IIAFRN CC(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1 ZINC000026490368 563032455 /nfs/dbraw/zinc/03/24/55/563032455.db2.gz GJCOFIVXYUMIQK-UHFFFAOYSA-N 0 0 428.872 4.364 1 0 IIAFRN COc1ccc(C(=O)N/C(C(=O)N2CCCCC2)=C(/Br)c2ccccc2)cc1 ZINC000026653618 563034713 /nfs/dbraw/zinc/03/47/13/563034713.db2.gz PMUUPDVSUUNYKQ-FMQUCBEESA-N 0 0 443.341 4.201 1 0 IIAFRN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCCNC(=O)CCCCC1CCCC1)O2 ZINC000027425515 563042186 /nfs/dbraw/zinc/04/21/86/563042186.db2.gz DICRZYWLTDTDNL-AREMUKBSSA-N 0 0 444.616 4.384 1 0 IIAFRN CS(=O)(=O)N1C[C@H](COc2ccc(Cl)cc2)O[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000027522661 563042855 /nfs/dbraw/zinc/04/28/55/563042855.db2.gz BGQHPDFLQONZCT-RHSMWYFYSA-N 0 0 436.744 4.385 1 0 IIAFRN CCCC[C@@](C)(O)C/C=C/[C@H]1[C@H](SCCO)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC ZINC000028010594 563049662 /nfs/dbraw/zinc/04/96/62/563049662.db2.gz KHXGKVMTFFQZLH-DSWNQUCJSA-N 0 0 440.646 4.463 1 0 IIAFRN COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)c2cscn2)cc1 ZINC000028014266 563049760 /nfs/dbraw/zinc/04/97/60/563049760.db2.gz CMHCLXQVGOSSQM-FQEVSTJZSA-N 0 0 448.610 4.307 1 0 IIAFRN O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000028358091 563053385 /nfs/dbraw/zinc/05/33/85/563053385.db2.gz IUKGSTWXUDSCOV-BPYKYCOYSA-N 0 0 446.572 4.411 1 0 IIAFRN CC(C)Oc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)nn2n1 ZINC000028370979 563053766 /nfs/dbraw/zinc/05/37/66/563053766.db2.gz LONRODHMYASWJQ-UHFFFAOYSA-N 0 0 425.485 4.393 1 0 IIAFRN O=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1cccc(Oc2ccccc2F)c1 ZINC000028383320 563054173 /nfs/dbraw/zinc/05/41/73/563054173.db2.gz IIBGIJXPFPLOTG-UHFFFAOYSA-N 0 0 441.406 4.307 1 0 IIAFRN NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccc(F)c(F)c2CS3)cc1 ZINC000028520741 563055951 /nfs/dbraw/zinc/05/59/51/563055951.db2.gz UPDQJDZWEZUTMH-UHFFFAOYSA-N 0 0 447.410 4.089 1 0 IIAFRN CC(C)CCNC(=O)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1 ZINC000028655335 563061293 /nfs/dbraw/zinc/06/12/93/563061293.db2.gz VVRXTWRWBQJHOU-UHFFFAOYSA-N 0 0 436.478 4.319 1 0 IIAFRN CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(Cc3ccccc3)n(Cc3ccccc3C)c2C1=O ZINC000028755463 563063290 /nfs/dbraw/zinc/06/32/90/563063290.db2.gz KDXZBFTZEIQHHQ-YADHBBJMSA-N 0 0 439.563 4.403 1 0 IIAFRN COc1cc(-c2cnc(N)c3c(-c4cccc(CC(N)=O)c4)csc32)cc(OC)c1OC ZINC000028884565 563067921 /nfs/dbraw/zinc/06/79/21/563067921.db2.gz WCYVOGJWWJYWQK-UHFFFAOYSA-N 0 0 449.532 4.266 1 0 IIAFRN COc1cccc(-c2ccc(OCC[N@H+](C)CC(=O)[O-])c(C(=O)c3cccs3)c2)c1 ZINC000028958295 563070508 /nfs/dbraw/zinc/07/05/08/563070508.db2.gz HEENYGUXANAQQQ-UHFFFAOYSA-N 0 0 425.506 4.050 1 0 IIAFRN CCS(=O)(=O)CCc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)n2C)c(C)c1 ZINC000029043347 563072308 /nfs/dbraw/zinc/07/23/08/563072308.db2.gz NKJPMEAFQXGLCQ-UHFFFAOYSA-N 0 0 437.487 4.454 1 0 IIAFRN COc1ccc(NC(=O)Cc2cs/c(=N\c3ccccc3Br)n2C)cc1 ZINC000029124646 563074204 /nfs/dbraw/zinc/07/42/04/563074204.db2.gz BZNOPDGZNHRAAS-QOCHGBHMSA-N 0 0 432.343 4.271 1 0 IIAFRN COc1ccccc1/N=c1\scc(CC(=O)Nc2ccc(OC(F)(F)F)cc2)n1C ZINC000029125300 563074240 /nfs/dbraw/zinc/07/42/40/563074240.db2.gz JWYVVIUDHZXIOZ-PLRJNAJWSA-N 0 0 437.443 4.407 1 0 IIAFRN CS(=O)(=O)c1ccc(-c2nc(NCc3ccc(F)cc3)cc(C(F)(F)F)n2)cc1 ZINC000029132663 563075817 /nfs/dbraw/zinc/07/58/17/563075817.db2.gz JMSUJBHMFHREJF-UHFFFAOYSA-N 0 0 425.407 4.317 1 0 IIAFRN CCSc1ccc2c(cc1=O)[C@H](NC(=O)OC)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000029232307 563077021 /nfs/dbraw/zinc/07/70/21/563077021.db2.gz JFUMMHWZVBSGRC-MRXNPFEDSA-N 0 0 445.537 4.195 1 0 IIAFRN CCC(O)(CC)[C@H](C)Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1 ZINC000029409339 563079693 /nfs/dbraw/zinc/07/96/93/563079693.db2.gz FTOCEOATMKZMBD-ZDUSSCGKSA-N 0 0 431.476 4.489 1 0 IIAFRN CC/C=C\C=C/C(=O)N/C=C/C[C@H]1C[C@@H](O)[C@@H](C)C/C=C/Cc2cccc(O)c2C(=O)O1 ZINC000032303248 563084217 /nfs/dbraw/zinc/08/42/17/563084217.db2.gz VFCUJHFLFHQCRD-PFIOQAQVSA-N 0 0 439.552 4.350 1 0 IIAFRN CCOC(=O)C1=CC[C@@H](c2ccc(OC)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1CC ZINC000034131767 563085644 /nfs/dbraw/zinc/08/56/44/563085644.db2.gz DTUXVPFBWPNEHQ-GOTSBHOMSA-N 0 0 443.565 4.407 3 0 IIAFRN CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc(C)c2)[C@]12C(=O)Nc1ccccc12 ZINC000034479355 563086384 /nfs/dbraw/zinc/08/63/84/563086384.db2.gz VUTGIDDNIWEICT-UMFSSWHCSA-N 0 0 428.488 4.310 1 0 IIAFRN COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCCN1CCOCC1 ZINC000034800128 563087263 /nfs/dbraw/zinc/08/72/63/563087263.db2.gz DUCBKFANLUPMGX-UHFFFAOYSA-N 0 0 446.910 4.276 1 0 IIAFRN CCCN1C(=O)c2ccccc2[C@]1(OCCS(C)(=O)=O)c1ccc(C(C)(C)C)cc1 ZINC000035064270 563089089 /nfs/dbraw/zinc/08/90/89/563089089.db2.gz FUCPPAKPLNRFRW-XMMPIXPASA-N 0 0 429.582 4.112 1 0 IIAFRN COc1cc(Nc2ncc(Br)c(Nc3ccccn3)n2)cc(OC)c1OC ZINC000036348567 563093023 /nfs/dbraw/zinc/09/30/23/563093023.db2.gz UWKNRTNSHIRWFJ-UHFFFAOYSA-N 0 0 432.278 4.147 1 0 IIAFRN COc1ccc(CN2C(=O)[C@H](Cc3ccccc3)Nc3ncnc(N4CCCCC4)c32)cc1 ZINC000036382405 563093911 /nfs/dbraw/zinc/09/39/11/563093911.db2.gz ZSTIQXNRBCBESP-QFIPXVFZSA-N 0 0 443.551 4.046 3 0 IIAFRN COC(=O)CCn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)NC1=O ZINC000036403658 563095134 /nfs/dbraw/zinc/09/51/34/563095134.db2.gz HUKGACBEOZARIH-UHFFFAOYSA-N 0 0 448.862 4.267 1 0 IIAFRN COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN(C(C)C)[C@@H](C)C(N)=O ZINC000040402207 563100944 /nfs/dbraw/zinc/10/09/44/563100944.db2.gz GDRVRTUWDYEACG-ZDUSSCGKSA-N 0 0 445.926 4.259 1 0 IIAFRN O=C(CNC(=O)c1ccc(F)cc1)N[C@@H](c1ccccc1)c1cccc(C(F)(F)F)c1 ZINC000040405773 563101242 /nfs/dbraw/zinc/10/12/42/563101242.db2.gz RFDAXGBKSBMVFF-NRFANRHFSA-N 0 0 430.401 4.480 1 0 IIAFRN Cc1ccnc(N2C(=O)CS[C@@H]2c2c(Br)cccc2Br)n1 ZINC000040408222 563101524 /nfs/dbraw/zinc/10/15/24/563101524.db2.gz VRVQQAXQCQKWNH-CYBMUJFWSA-N 0 0 429.137 4.089 1 0 IIAFRN CC(=O)[C@H]1[C@H](CCOC(N)=O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(N)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000040430974 563103520 /nfs/dbraw/zinc/10/35/20/563103520.db2.gz AXGPVANLHDHQIK-XUIPPJPJSA-N 0 0 448.604 4.410 1 0 IIAFRN CC(C)OC(=O)[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@H]12 ZINC000040499311 563104192 /nfs/dbraw/zinc/10/41/92/563104192.db2.gz DARRTMRRTYBDPU-BUKOTYMZSA-N 0 0 438.564 4.404 1 0 IIAFRN CN(C)C(=O)c1cccc(CSc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)c1 ZINC000040565211 563104789 /nfs/dbraw/zinc/10/47/89/563104789.db2.gz VWZPFUCWXLUAGS-UHFFFAOYSA-N 0 0 440.594 4.456 1 0 IIAFRN C[C@H](Nc1nc(NCCO)c(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1 ZINC000040847099 563107588 /nfs/dbraw/zinc/10/75/88/563107588.db2.gz KVARWKDCYGQQJG-NSHDSACASA-N 0 0 431.903 4.191 1 0 IIAFRN COc1ccc(CN2C[C@@]3(CC(C)(C)Oc4ccc(Br)cc43)OCC2=O)cc1 ZINC000040848765 563107884 /nfs/dbraw/zinc/10/78/84/563107884.db2.gz ZNEIAVHLBKQFIE-JOCHJYFZSA-N 0 0 446.341 4.273 1 0 IIAFRN COc1ccc(Cn2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)cc1 ZINC000040874662 563109323 /nfs/dbraw/zinc/10/93/23/563109323.db2.gz SHJBZDWUGPFALW-UHFFFAOYSA-N 0 0 435.484 4.168 1 0 IIAFRN CCn1c2c(cnn2-c2ccc(F)cc2)c(Nc2cc(C(=O)NC3CC3)ccc2C)cc1=O ZINC000043068455 563117983 /nfs/dbraw/zinc/11/79/83/563117983.db2.gz WHTJJXZFOGJJAX-UHFFFAOYSA-N 0 0 445.498 4.290 1 0 IIAFRN Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(S(C)(=O)=O)cn4)cc3)cn12 ZINC000043122285 563118980 /nfs/dbraw/zinc/11/89/80/563118980.db2.gz LZGABMVNKCHJEA-UHFFFAOYSA-N 0 0 446.532 4.238 1 0 IIAFRN CCNc1nc2oc3c(ncnc3NCCCN3CCCC3=O)c2c2c1CCC(C)(C)C2 ZINC000043152220 563119054 /nfs/dbraw/zinc/11/90/54/563119054.db2.gz BGOQUVGOCSMNKK-UHFFFAOYSA-N 0 0 436.560 4.142 1 0 IIAFRN C[C@@H]1CN(c2ccc(C(=O)NCC3CC3)cc2NC(=O)OCc2ccccc2)C[C@H](C)O1 ZINC000045167986 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CN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)OC(=O)c1ccccc12 ZINC000084635816 563174752 /nfs/dbraw/zinc/17/47/52/563174752.db2.gz IKWWELSQGVMGIG-UHFFFAOYSA-N 0 0 434.471 4.484 1 0 IIAFRN C=C1c2ccc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)cc2N(CC)C=C1C(=O)OCC ZINC000084640990 563174819 /nfs/dbraw/zinc/17/48/19/563174819.db2.gz JZSZKGIAGORUDK-SFHVURJKSA-N 0 0 428.529 4.375 1 0 IIAFRN CNC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1 ZINC000084707540 563177037 /nfs/dbraw/zinc/17/70/37/563177037.db2.gz ZEMLGPJIQJHESM-UHFFFAOYSA-N 0 0 447.524 4.101 1 0 IIAFRN COc1c(C(=O)NCc2ccc(F)cc2)ccc2c1C(=O)N(C)[C@@H](c1cccs1)N2 ZINC000084709386 563177220 /nfs/dbraw/zinc/17/72/20/563177220.db2.gz TYKUSRXORCGEFX-FQEVSTJZSA-N 0 0 425.485 4.022 1 0 IIAFRN CC(C)N1C(=O)[C@H](CCn2cnc3c2ncnc3OCc2ccccc2)[C@H]1c1ccccc1 ZINC000084709427 563177235 /nfs/dbraw/zinc/17/72/35/563177235.db2.gz FMYWXZNRUSIXRQ-FYYLOGMGSA-N 0 0 441.535 4.404 1 0 IIAFRN COc1cc([C@@H]2c3cc4c(cc3[C@H](C(C)C)[C@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC 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COc1ccc(-c2oc3c(OC)c(Cl)c(OC)c(OC)c3c(=O)c2OC)cc1OC ZINC000013386178 571700199 /nfs/dbraw/zinc/70/01/99/571700199.db2.gz YMQQCBFLPJFYJI-UHFFFAOYSA-N 0 0 436.844 4.165 1 0 endogenous,in-man IIAFRN CC(C)=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)C=C(C)C ZINC000014827014 571725451 /nfs/dbraw/zinc/72/54/51/571725451.db2.gz QMDNUCYGVSWWRO-PKTZIBPZSA-N 0 0 426.465 4.393 1 0 endogenous,in-man IIAFRN CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C(=O)[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21 ZINC000026501209 581095292 /nfs/dbraw/zinc/09/52/92/581095292.db2.gz CZHGSNWZXTVGFC-XAKSBKJTSA-N 0 0 436.589 4.069 1 0 IIAFRN C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)CC(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C ZINC000013459360 291377350 /nfs/dbraw/zinc/37/73/50/291377350.db2.gz ZCYDQSUQFINRLP-MKKZQTCBSA-N 0 0 428.481 4.472 1 0 biogenic,in-vitro IIAFRN CCC[C@@H](O)CC(=O)CCc1ccc(O)c(OCc2cc3ccc(O)cc3cc2CO)c1 ZINC000085597490 291381388 /nfs/dbraw/zinc/38/13/88/291381388.db2.gz CKMVZELNJDVYNR-JOCHJYFZSA-N 0 0 438.520 4.375 1 0 biogenic,in-vitro IIAFRN O=C(NCc1ccco1)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000003665853 132267304 /nfs/dbraw/zinc/26/73/04/132267304.db2.gz NQSPQKGRRNYYIK-HXUWFJFHSA-N 0 0 432.263 4.100 3 0 IIAFRN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)c2ccc(Br)cc2)C1=O ZINC000003645094 562937307 /nfs/dbraw/zinc/93/73/07/562937307.db2.gz FHCLUARBHKHIQK-NRFANRHFSA-N 0 0 448.320 4.019 1 0 IIAFRN CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C(=O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 ZINC000003802538 562938314 /nfs/dbraw/zinc/93/83/14/562938314.db2.gz CZHGSNWZXTVGFC-HWAFPMIVSA-N 0 0 436.589 4.069 1 0 IIAFRN O=C(NCCc1ccccc1)Nc1ccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc2c1 ZINC000003938425 562939519 /nfs/dbraw/zinc/93/95/19/562939519.db2.gz MORUDEMULGREIK-NRFANRHFSA-N 0 0 448.592 4.090 1 0 IIAFRN COc1ccc(C(=O)N2CCC3(CCN(C(=O)Nc4cccc(F)c4)CC3)CC2)cc1 ZINC000003956286 562939990 /nfs/dbraw/zinc/93/99/90/562939990.db2.gz MJZPAEAHIFSCDM-UHFFFAOYSA-N 0 0 425.504 4.385 1 0 IIAFRN Cc1occc1-c1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1 ZINC000004388359 562943159 /nfs/dbraw/zinc/94/31/59/562943159.db2.gz HHAGMUJXZIIVKK-UHFFFAOYSA-N 0 0 425.539 4.277 3 0 IIAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)N1CCCCC1 ZINC000005596566 562944352 /nfs/dbraw/zinc/94/43/52/562944352.db2.gz MYOJCOVWLGCKIS-QFIPXVFZSA-N 0 0 439.556 4.109 1 0 IIAFRN CC[C@@H]1CN(C(=O)c2ccccc2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)[C@@H]1CC(=O)OC ZINC000005849644 562945167 /nfs/dbraw/zinc/94/51/67/562945167.db2.gz LQPFWHUHISWTOT-OAOOKAIFSA-N 0 0 432.520 4.010 1 0 IIAFRN Cc1nn(C(=O)c2ccccc2O)c2c1[C@H](c1ccc3ccccc3c1O)SC(=N)N2 ZINC000005852689 562945218 /nfs/dbraw/zinc/94/52/18/562945218.db2.gz HUMLAPTUTYGIRN-FQEVSTJZSA-N 0 0 430.489 4.227 1 0 IIAFRN COc1ccc(C)cc1S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1 ZINC000006716038 562948266 /nfs/dbraw/zinc/94/82/66/562948266.db2.gz FSUDJWJZJUWTOD-UHFFFAOYSA-N 0 0 446.598 4.083 1 0 IIAFRN CCCCCCC(=O)Cc1cc(OC)c(OC)cc1C=C(C(=O)OCC)C(=O)OCC ZINC000008019691 562948921 /nfs/dbraw/zinc/94/89/21/562948921.db2.gz ZWRAOJKPZRKLKD-UHFFFAOYSA-N 0 0 434.529 4.295 3 0 IIAFRN CCc1cccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3nc(C)sc3c2)C(C)C)c1 ZINC000008599752 562954853 /nfs/dbraw/zinc/95/48/53/562954853.db2.gz VLRDVPHWMWTHDP-HXUWFJFHSA-N 0 0 431.583 4.109 1 0 IIAFRN COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)Nc1ccc(OC)cc1 ZINC000008829167 562964614 /nfs/dbraw/zinc/96/46/14/562964614.db2.gz UTAZLDSNVLGEPF-UHFFFAOYSA-N 0 0 443.887 4.306 3 0 IIAFRN COc1ccc(CNC(=O)C2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)cc1 ZINC000011840867 562979492 /nfs/dbraw/zinc/97/94/92/562979492.db2.gz GTOJXGRFOOVXLX-UHFFFAOYSA-N 0 0 442.563 4.174 3 0 IIAFRN C[C@@](O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1ccc3nsnc3c1)CCO2 ZINC000011910234 562979765 /nfs/dbraw/zinc/97/97/65/562979765.db2.gz URAFYWHPTQPGQK-RUZDIDTESA-N 0 0 447.560 4.372 1 0 IIAFRN c1ccc(CCCCCCOc2ccc(-c3nnn(CCCCc4nn[nH]n4)n3)cc2)cc1 ZINC000013452670 562987557 /nfs/dbraw/zinc/98/75/57/562987557.db2.gz UMTDDLVVTTYZAZ-UHFFFAOYSA-N 0 0 446.559 4.058 1 0 IIAFRN CC1(C)C[C@H]1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O ZINC000013487675 562989434 /nfs/dbraw/zinc/98/94/34/562989434.db2.gz JHLKLBNQQLKWOW-KRWDZBQOSA-N 0 0 426.513 4.166 1 0 IIAFRN CCOc1cc2ncnc(Nc3cccc(-c4nc(C(N)=O)cs4)c3)c2cc1OCC ZINC000013490789 562990264 /nfs/dbraw/zinc/99/02/64/562990264.db2.gz WASADBIDTLVECC-UHFFFAOYSA-N 0 0 435.509 4.393 1 0 IIAFRN CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C1CCCC1 ZINC000013559125 562993692 /nfs/dbraw/zinc/99/36/92/562993692.db2.gz CBKNQYNXFKLXDB-SFHVURJKSA-N 0 0 434.581 4.471 1 0 IIAFRN CC(C)S(=O)(=O)Nc1ccc2[nH]c(CN3CCC(Cc4ccccc4)CC3)nc2c1 ZINC000013560453 562994230 /nfs/dbraw/zinc/99/42/30/562994230.db2.gz DRLVREDBNDTEKI-UHFFFAOYSA-N 0 0 426.586 4.168 1 0 IIAFRN O=C(N[C@@H]1Cc2ccccc2N(Cc2ccccn2)C1=O)c1cc2cc(Cl)ccc2[nH]1 ZINC000013587927 562995774 /nfs/dbraw/zinc/99/57/74/562995774.db2.gz RWBPBDNBISBDEB-OAQYLSRUSA-N 0 0 430.895 4.104 1 0 IIAFRN COc1cc(Sc2nc3c(ncnc3N)n2CCOC(C)C)c(Cl)cc1Cl ZINC000013642810 562998562 /nfs/dbraw/zinc/99/85/62/562998562.db2.gz VJHQQVOFWCXUBZ-UHFFFAOYSA-N 0 0 428.345 4.300 1 0 IIAFRN COc1ccc([C@@]2(O)OC(=O)C(c3ccc(OC)cc3OC)=C2Cc2ccccc2)cc1 ZINC000013761539 563005214 /nfs/dbraw/zinc/00/52/14/563005214.db2.gz IAUHCACBQAIBNK-AREMUKBSSA-N 0 0 432.472 4.111 1 0 IIAFRN Nc1ccccc1CNC(=S)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 ZINC000013780790 563006544 /nfs/dbraw/zinc/00/65/44/563006544.db2.gz LEYCAYZDMSLHNI-QHCPKHFHSA-N 0 0 444.604 4.014 1 0 IIAFRN Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccccc2)c1 ZINC000013813898 563009120 /nfs/dbraw/zinc/00/91/20/563009120.db2.gz YJILZUDFTTVEEA-ISKFKSNPSA-N 0 0 425.488 4.351 3 0 aggregator IIAFRN O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(Cl)cc2)CC1 ZINC000013823484 563010220 /nfs/dbraw/zinc/01/02/20/563010220.db2.gz CJJCHMQYAVQPOO-UHFFFAOYSA-N 0 0 441.984 4.214 1 0 IIAFRN COc1ccc(N(C(=O)NCc2ccccc2C)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1 ZINC000013986014 563014299 /nfs/dbraw/zinc/01/42/99/563014299.db2.gz CYYLGOGNIAHTPX-SFHVURJKSA-N 0 0 449.555 4.413 1 0 IIAFRN CCn1c2cc(Oc3cccc(NC(=O)c4ccccc4)c3)ncc2nc1-c1nonc1N ZINC000014954305 563015828 /nfs/dbraw/zinc/01/58/28/563015828.db2.gz FQFROAXLLJKTJG-UHFFFAOYSA-N 0 0 441.451 4.128 1 0 IIAFRN CCN(CC)[C@@H]1Oc2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1C)OCO3 ZINC000016958631 563021219 /nfs/dbraw/zinc/02/12/19/563021219.db2.gz FEMIEKUWTKIHRN-MQWOPBJLSA-N 0 0 429.513 4.269 3 0 IIAFRN COc1ccc([C@H]2C=CCN(C(=O)C3CCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018059902 563022199 /nfs/dbraw/zinc/02/21/99/563022199.db2.gz ZTCYQUWMIHXYDP-XMMPIXPASA-N 0 0 436.527 4.493 3 0 IIAFRN O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)C(c1ccccc1)c1ccccc1 ZINC000022938340 563026364 /nfs/dbraw/zinc/02/63/64/563026364.db2.gz IYNOWNURHWSCAU-UHFFFAOYSA-N 0 0 427.592 4.143 1 0 IIAFRN c1ccc(C(OCCN2CCN(Cc3nc4ccccc4[nH]3)CC2)c2ccccc2)cc1 ZINC000022938636 563026561 /nfs/dbraw/zinc/02/65/61/563026561.db2.gz OEZCOSKUDWILTK-UHFFFAOYSA-N 0 0 426.564 4.487 1 0 IIAFRN COC(=O)c1ccc(CN2N=C(c3ccc(OC)c(OC)c3)[C@@H]3CCCC[C@H]3C2=O)cc1 ZINC000026574437 563033534 /nfs/dbraw/zinc/03/35/34/563033534.db2.gz KPHBKZYONHHTQY-WOJBJXKFSA-N 0 0 436.508 4.043 1 0 IIAFRN CC(C)NC(=O)c1ccc2c(c1)nc(N1CCOCC1)nc2Nc1ccc(Cl)cc1 ZINC000026733508 563036000 /nfs/dbraw/zinc/03/60/00/563036000.db2.gz ARCOMIDVSXCMLF-UHFFFAOYSA-N 0 0 425.920 4.002 1 0 IIAFRN O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H](C3CCCCC3)c3[nH]c4ccccc4c3C[C@@H]12 ZINC000026946537 563038069 /nfs/dbraw/zinc/03/80/69/563038069.db2.gz BLOLFTVBCGZNLB-SONWIMMPSA-N 0 0 427.548 4.284 1 0 IIAFRN CCOC(=O)N1CC[C@@](Cc2ccncc2)(c2ccc(OC)c(OC3CCCC3)c2)C1=O ZINC000027328117 563041631 /nfs/dbraw/zinc/04/16/31/563041631.db2.gz SMJWZBPNUICRQK-RUZDIDTESA-N 0 0 438.524 4.281 1 0 IIAFRN O=c1[nH]c2cc(-c3ccccc3)ccc2n1C1CCN(C[C@H]2COc3ccccc3O2)CC1 ZINC000027882305 563047877 /nfs/dbraw/zinc/04/78/77/563047877.db2.gz CPWDVVKWXXKTBO-QFIPXVFZSA-N 0 0 441.531 4.474 1 0 IIAFRN CC[C@@H](C)[C@H](NC(=O)n1nnc2ccccc21)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000028116855 563050924 /nfs/dbraw/zinc/05/09/24/563050924.db2.gz OWQMYCARXPIMJN-JPYJTQIMSA-N 0 0 441.535 4.310 1 0 IIAFRN CC(=O)c1ccc(-c2ccc(-c3csc(C(=O)NCCN4CCOCC4)c3)cc2)cc1 ZINC000028133564 563051452 /nfs/dbraw/zinc/05/14/52/563051452.db2.gz KLKLICDHEUVYJL-UHFFFAOYSA-N 0 0 434.561 4.347 1 0 IIAFRN COc1ccc(-c2nc3c(c(=O)[nH]2)[C@H]2CCN(C(=O)OCc4ccccc4)C[C@@H]2S3)cc1 ZINC000028524619 563056534 /nfs/dbraw/zinc/05/65/34/563056534.db2.gz ZGDNQJMTZNTERR-OALUTQOASA-N 0 0 449.532 4.046 1 0 IIAFRN CC(=O)N1CC[C@@H](C)c2cc(F)cc(CCN3CCN(c4noc5ccccc54)CC3)c21 ZINC000028528156 563057155 /nfs/dbraw/zinc/05/71/55/563057155.db2.gz DXQITHRANRYTGO-QGZVFWFLSA-N 0 0 436.531 4.192 1 0 IIAFRN COc1ccc(COC[C@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(N)n4)n32)cc1 ZINC000028528819 563057295 /nfs/dbraw/zinc/05/72/95/563057295.db2.gz BKLYUVKUMMLBIJ-LJQANCHMSA-N 0 0 445.498 4.441 1 0 IIAFRN COc1cc(OC)cc(Oc2ncccc2-c2nc(Nc3ccc(N(C)C)cc3)n[nH]2)c1 ZINC000028564470 563057833 /nfs/dbraw/zinc/05/78/33/563057833.db2.gz NJKVHMPECXHCGS-UHFFFAOYSA-N 0 0 432.484 4.486 1 0 IIAFRN Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(OC(F)(F)F)cc2)o1 ZINC000028571629 563059369 /nfs/dbraw/zinc/05/93/69/563059369.db2.gz DGNUQLFQESEHEK-UHFFFAOYSA-N 0 0 431.378 4.119 1 0 IIAFRN COc1ccc(CCN2c3ccc(Cl)cc3N(C)S(=O)(=O)c3cccnc32)cc1 ZINC000028637401 563059864 /nfs/dbraw/zinc/05/98/64/563059864.db2.gz RVXIFEWTKPPDTC-UHFFFAOYSA-N 0 0 429.929 4.263 1 0 IIAFRN CO[C@@H]1c2c3c(cc(O)c2C(=O)c2c(O)cc(C)c(CC=C(C)C)c21)O[C@H](C(C)(C)O)C3 ZINC000028638126 563059944 /nfs/dbraw/zinc/05/99/44/563059944.db2.gz XIQDGAKRANNCDI-DFBJGRDBSA-N 0 0 438.520 4.270 1 0 IIAFRN Cc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1 ZINC000028656332 563061371 /nfs/dbraw/zinc/06/13/71/563061371.db2.gz YLBQHEDWGXARHK-UHFFFAOYSA-N 0 0 435.491 4.101 1 0 IIAFRN C[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(C(N)=O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12 ZINC000028712090 563062862 /nfs/dbraw/zinc/06/28/62/563062862.db2.gz FBLQVORKPRKPTE-RRVPNGAVSA-N 0 0 449.526 4.115 1 0 IIAFRN CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCO)C1CCCCC1 ZINC000028822781 563065741 /nfs/dbraw/zinc/06/57/41/563065741.db2.gz IVYRBVOBDZPTIK-UHFFFAOYSA-N 0 0 440.569 4.137 1 0 IIAFRN Cn1ncc(NCCc2ccc3c(c2)OCO3)c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000028889804 563068291 /nfs/dbraw/zinc/06/82/91/563068291.db2.gz BWGFZDUSGNRJEF-UHFFFAOYSA-N 0 0 432.402 4.075 1 0 IIAFRN COC(=O)c1ccc(Cn2cc(NC(=O)c3noc4c3C[C@H](C(C)(C)C)CC4)cn2)cc1 ZINC000029054814 563073236 /nfs/dbraw/zinc/07/32/36/563073236.db2.gz QEESFLMJNVWIOZ-QGZVFWFLSA-N 0 0 436.512 4.109 1 0 IIAFRN CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC)[nH]n1 ZINC000029062526 563073736 /nfs/dbraw/zinc/07/37/36/563073736.db2.gz KKSHCPQXUMSBPC-UHFFFAOYSA-N 0 0 448.910 4.046 1 0 IIAFRN COc1ccc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc1F ZINC000029127959 563075027 /nfs/dbraw/zinc/07/50/27/563075027.db2.gz ZQGVNCZTGPFGSM-UHFFFAOYSA-N 0 0 435.459 4.176 1 0 IIAFRN O=C(Cc1ccc(F)cc1)NCCCn1c2ccccc2c2c1[C@@H]1CCCCN1CC2=O ZINC000029217237 563076753 /nfs/dbraw/zinc/07/67/53/563076753.db2.gz GPMTZNBAUSREKZ-QFIPXVFZSA-N 0 0 433.527 4.253 1 0 IIAFRN O=C(N[C@@H]1N=C(c2ccccc2F)c2ccccc2-n2cnnc21)c1cc2ccccc2[nH]1 ZINC000029480428 563081079 /nfs/dbraw/zinc/08/10/79/563081079.db2.gz WCDGJIPNGMWDBD-QHCPKHFHSA-N 0 0 436.450 4.167 1 0 IIAFRN C[C@@H]1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1c1nccc(C(F)(F)F)n1)OCO3 ZINC000029568127 563082816 /nfs/dbraw/zinc/08/28/16/563082816.db2.gz GSWOHJMELNOSOD-GFCCVEGCSA-N 0 0 441.413 4.010 1 0 IIAFRN COc1ccc2[nH]c([S@@](=O)Cc3cc(N4CCCCC4)c(Br)cn3)nc2c1 ZINC000029570844 563083048 /nfs/dbraw/zinc/08/30/48/563083048.db2.gz CMKNCJBRUHFRKG-HHHXNRCGSA-N 0 0 449.374 4.027 1 0 IIAFRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC(=O)[C@H]1Sc1ccccc1 ZINC000029570583 563083062 /nfs/dbraw/zinc/08/30/62/563083062.db2.gz JHHZKKVMHFMOCZ-DENIHFKCSA-N 0 0 440.565 4.042 1 0 IIAFRN CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc(C)c2)[C@@]12C(=O)Nc1ccccc12 ZINC000034479353 563086348 /nfs/dbraw/zinc/08/63/48/563086348.db2.gz VUTGIDDNIWEICT-MVERNJQCSA-N 0 0 428.488 4.310 1 0 IIAFRN COc1ccc(F)cc1C(C)(C)C[C@](O)(Cn1ccc(=O)c2ncccc21)C(F)(F)F ZINC000034802039 563087522 /nfs/dbraw/zinc/08/75/22/563087522.db2.gz AKVKAFLTKMIROA-NRFANRHFSA-N 0 0 438.421 4.206 1 0 IIAFRN O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000035015278 563088877 /nfs/dbraw/zinc/08/88/77/563088877.db2.gz FKGIOHPOLSTVMZ-FQEVSTJZSA-N 0 0 443.591 4.082 1 0 IIAFRN C[C@H](Nc1c(-c2c(F)cc(F)cc2F)c(Br)nc2ncnn21)C(F)(F)F ZINC000035090939 563089449 /nfs/dbraw/zinc/08/94/49/563089449.db2.gz MVGKINXSKJIPJA-YFKPBYRVSA-N 0 0 440.145 4.334 1 0 IIAFRN c1csc(-c2nc3ccccc3c(N3CCN(Cc4ccc5c(c4)OCCO5)CC3)n2)c1 ZINC000036381487 563093755 /nfs/dbraw/zinc/09/37/55/563093755.db2.gz DHAHYMUGZPJBDO-UHFFFAOYSA-N 0 0 444.560 4.452 1 0 IIAFRN CCOC(=O)CN1c2ccccc2[C@@]2(O[C@H](COc3ccccc3)CC3=C2CCC3)C1=O ZINC000036381958 563093862 /nfs/dbraw/zinc/09/38/62/563093862.db2.gz VSOACGVRXVQDJK-RXFWQSSRSA-N 0 0 433.504 4.140 3 0 IIAFRN CC(=O)N1CCc2cc(NC(=O)C3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 ZINC000038269035 563097245 /nfs/dbraw/zinc/09/72/45/563097245.db2.gz PBNPVFWUUJBVHB-UHFFFAOYSA-N 0 0 431.458 4.470 1 0 IIAFRN C[C@@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1CCc2ccccc2C1 ZINC000038347087 563097530 /nfs/dbraw/zinc/09/75/30/563097530.db2.gz MLYQDOZQEYXGTC-DVECYGJZSA-N 0 0 428.532 4.058 1 0 IIAFRN O=C(Nc1nccs1)c1nc(Sc2nc[nH]n2)ccc1Sc1ccccc1F ZINC000038839655 563098426 /nfs/dbraw/zinc/09/84/26/563098426.db2.gz GYLICSQTNIJEAV-UHFFFAOYSA-N 0 0 430.515 4.350 1 0 IIAFRN O=C([O-])c1cccnc1Oc1ccc2c(c1)C[C@@H]([NH2+]C[C@H](O)c1cccc(Cl)c1)CC2 ZINC000038907682 563098553 /nfs/dbraw/zinc/09/85/53/563098553.db2.gz IEHGSMRGTQBBGO-UGKGYDQZSA-N 0 0 438.911 4.406 1 0 IIAFRN C=CC(=O)Nc1ccc2ncnc(Cc3ccc(CN(C)C)c(Br)c3)c2c1 ZINC000040380286 563099602 /nfs/dbraw/zinc/09/96/02/563099602.db2.gz DXKKNABDERUMNX-UHFFFAOYSA-N 0 0 425.330 4.169 1 0 IIAFRN C[C@@H]1C(=O)N([C@H](C(=O)NCC2CCCCC2)c2ccccc2)[C@@H]1C(=O)OCc1ccccc1 ZINC000040548102 563104494 /nfs/dbraw/zinc/10/44/94/563104494.db2.gz TXRQESYWCLCPTM-IGKWTDBASA-N 0 0 448.563 4.015 1 0 IIAFRN COC(=O)c1cc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)ccc1O ZINC000040568101 563105159 /nfs/dbraw/zinc/10/51/59/563105159.db2.gz GOOVPEXSDSCUIM-UHFFFAOYSA-N 0 0 427.360 4.331 1 0 IIAFRN COc1cc(C2=NN(C(C)=O)[C@@H](c3c(Cl)cccc3Cl)O2)cc(OC)c1OC ZINC000040575361 563105227 /nfs/dbraw/zinc/10/52/27/563105227.db2.gz QZVZJUPHIADSMO-LJQANCHMSA-N 0 0 425.268 4.258 1 0 IIAFRN COc1ccccc1CN1C[C@@]2(CC(C)(C)Oc3ccc(Br)cc32)OCC1=O ZINC000040848769 563107880 /nfs/dbraw/zinc/10/78/80/563107880.db2.gz OLVWHMFDVSGFGX-JOCHJYFZSA-N 0 0 446.341 4.273 1 0 IIAFRN O=S(=O)(c1cccc2oc(N3CCN(C4CCC4)CC3)nc21)c1cccc2ccccc21 ZINC000040863138 563108439 /nfs/dbraw/zinc/10/84/39/563108439.db2.gz OQLBUNURUSUBQN-UHFFFAOYSA-N 0 0 447.560 4.488 1 0 IIAFRN CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@@H](C(=O)NC)[C@@H]1c1ccc(Cl)cc1 ZINC000040866938 563108877 /nfs/dbraw/zinc/10/88/77/563108877.db2.gz VVIMIJNYMBJIDL-MOPGFXCFSA-N 0 0 439.968 4.291 1 0 IIAFRN CC(C)(C)c1ccc(CNC(=S)N[C@H]2CCc3cc(NS(C)(=O)=O)ccc32)cc1 ZINC000040897791 563110646 /nfs/dbraw/zinc/11/06/46/563110646.db2.gz KWKHFAQCJLUXTM-FQEVSTJZSA-N 0 0 431.627 4.007 1 0 IIAFRN CCCOc1ccc2[nH]c(-c3ccccc3)c(C3=C(Br)C(=O)NC3=O)c2c1 ZINC000040917889 563111712 /nfs/dbraw/zinc/11/17/12/563111712.db2.gz GJWPTMIXVBPOIN-UHFFFAOYSA-N 0 0 425.282 4.386 1 0 IIAFRN CC(C)O[C@@H]1C[C@@H](c2ccccc2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 ZINC000040918722 563111863 /nfs/dbraw/zinc/11/18/63/563111863.db2.gz FDVXLJKFKUXCSP-AZUAARDMSA-N 0 0 428.920 4.237 1 0 IIAFRN CC(C)O[C@H]1C[C@H](c2ccccc2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 ZINC000040918721 563111867 /nfs/dbraw/zinc/11/18/67/563111867.db2.gz FDVXLJKFKUXCSP-QUCCMNQESA-N 0 0 428.920 4.237 1 0 IIAFRN COc1cc2ncn(-c3cc(OCc4sccc4Cl)c(C(N)=O)s3)c2cc1OC ZINC000040935726 563112672 /nfs/dbraw/zinc/11/26/72/563112672.db2.gz ZTWJDVNPCLUQPU-UHFFFAOYSA-N 0 0 449.941 4.497 1 0 IIAFRN COc1cc(OC)cc([C@@H]2C3=C(Nc4cc5c(cc42)OCO5)[C@](C)(CC(C)C)NC3=O)c1 ZINC000040940439 563113407 /nfs/dbraw/zinc/11/34/07/563113407.db2.gz JGSOKKAIBOAGKW-OFVILXPXSA-N 0 0 436.508 4.179 1 0 IIAFRN COc1cccc(-c2ccc3c(c2)Nc2c(cccc2OCCN2CCOCC2)NC3=O)c1 ZINC000043077434 563118388 /nfs/dbraw/zinc/11/83/88/563118388.db2.gz SLGOPQFEXFHGGP-UHFFFAOYSA-N 0 0 445.519 4.383 1 0 IIAFRN COc1ccc2c(c1)S(=O)(=O)N=C(N1CCC[C@@H]1c1ccc(Cl)c(Cl)c1)N2C ZINC000045229142 563125844 /nfs/dbraw/zinc/12/58/44/563125844.db2.gz XKEXNRKKHNXROD-MRXNPFEDSA-N 0 0 440.352 4.334 1 0 IIAFRN Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(F)c2)c1 ZINC000045256777 563127415 /nfs/dbraw/zinc/12/74/15/563127415.db2.gz MPCJXDLRVCJFOZ-OAQYLSRUSA-N 0 0 431.471 4.126 1 0 IIAFRN CCNC(=O)N1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(Cl)cc2)CC1 ZINC000049068184 563137451 /nfs/dbraw/zinc/13/74/51/563137451.db2.gz BMLPQUIFEDSPOQ-UHFFFAOYSA-N 0 0 432.927 4.389 1 0 IIAFRN CCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccccc3Br)N2C1=S ZINC000049088594 563138095 /nfs/dbraw/zinc/13/80/95/563138095.db2.gz BZVLQCLFUMCCOJ-PKOBYXMFSA-N 0 0 440.366 4.394 1 0 IIAFRN O=C(NCCSCc1cccc(OCCOCCO)c1)c1c(Cl)cccc1Cl ZINC000049803537 563140137 /nfs/dbraw/zinc/14/01/37/563140137.db2.gz RCCQMPXROXSAOA-UHFFFAOYSA-N 0 0 444.380 4.044 1 0 IIAFRN CC(C)(C)OC(=O)N[C@]12CC[C@H](CCCC1)[C@H]2NS(=O)(=O)c1ccc(Cl)s1 ZINC000058528484 563143958 /nfs/dbraw/zinc/14/39/58/563143958.db2.gz ALYQLYNHAPURPD-PNPHSEOMSA-N 0 0 435.011 4.296 1 0 IIAFRN Cc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3C)CC2)cc(C(C)(C)C)n1C ZINC000058569556 563144776 /nfs/dbraw/zinc/14/47/76/563144776.db2.gz IHYPNNNWGXNBMX-UHFFFAOYSA-N 0 0 431.024 4.145 1 0 IIAFRN Cn1c2nc(NCc3cccc(N)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O ZINC000058590983 563145440 /nfs/dbraw/zinc/14/54/40/563145440.db2.gz KPPCYCBOIJNKQQ-UHFFFAOYSA-N 0 0 426.307 4.497 1 0 IIAFRN CC(=O)Nc1cccc(-c2ccnc3c2C[C@@](C)(C(=O)NCc2cccc(Cl)c2)O3)c1 ZINC000061903230 563147946 /nfs/dbraw/zinc/14/79/46/563147946.db2.gz WCKCCWNWMJSXDE-DEOSSOPVSA-N 0 0 435.911 4.370 3 0 IIAFRN COc1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)NCc3ccc(F)cc3)no2)cc1 ZINC000061905162 563148340 /nfs/dbraw/zinc/14/83/40/563148340.db2.gz SFDFYTLBLZOXBW-NRFANRHFSA-N 0 0 437.471 4.120 3 0 IIAFRN CN(C(=O)c1ccc(NC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1)C1CCCC1 ZINC000061958615 563151846 /nfs/dbraw/zinc/15/18/46/563151846.db2.gz TWANTQBXMAJCGI-SFHVURJKSA-N 0 0 429.561 4.287 3 0 IIAFRN CCN(CC)c1ccc(C2=NN(C(C)=O)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)cc1 ZINC000064373430 563152808 /nfs/dbraw/zinc/15/28/08/563152808.db2.gz ZEQZWVXJKZPDND-OAQYLSRUSA-N 0 0 425.529 4.256 1 0 IIAFRN Cc1ccccc1-c1nnc(Cc2nn(Cc3ccc(Cl)nc3)c(=O)c3ccccc23)o1 ZINC000064436403 563152970 /nfs/dbraw/zinc/15/29/70/563152970.db2.gz OVLANFKGKNHYQP-UHFFFAOYSA-N 0 0 443.894 4.442 1 0 IIAFRN CC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(C)n2)CC1 ZINC000064527538 563154560 /nfs/dbraw/zinc/15/45/60/563154560.db2.gz DLTWIKNGFHAZNQ-UHFFFAOYSA-N 0 0 449.942 4.026 1 0 IIAFRN CCNc1c(C(=O)Nc2cc(C(=O)Nc3ccon3)ccc2C)cnn1-c1ccccc1C ZINC000064559815 563156124 /nfs/dbraw/zinc/15/61/24/563156124.db2.gz FGTZYTGZDSNOMS-UHFFFAOYSA-N 0 0 444.495 4.414 1 0 IIAFRN COc1ccc(-c2cc(C(=O)N[C@@H]3CCCc4c3cnn4-c3ccccc3F)n(C)n2)cc1 ZINC000066114576 563159280 /nfs/dbraw/zinc/15/92/80/563159280.db2.gz JDMDWRLYDBPJEO-HXUWFJFHSA-N 0 0 445.498 4.228 1 0 IIAFRN O=C1c2ccccc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1cccnc1 ZINC000066123855 563159358 /nfs/dbraw/zinc/15/93/58/563159358.db2.gz SXSXPQPLIRDCCH-RUZDIDTESA-N 0 0 434.923 4.381 1 0 IIAFRN Cc1ccccc1C(=O)N1[C@H](C(C)C)COc2cc(Br)ccc2S1(=O)=O ZINC000072136484 563164177 /nfs/dbraw/zinc/16/41/77/563164177.db2.gz WXNTZTCOUDKPMT-INIZCTEOSA-N 0 0 438.343 4.006 1 0 IIAFRN CCOC(=O)CN1c2ccccc2[C@]2(O[C@@H](COc3ccccc3)CC3=C2CCC3)C1=O ZINC000066167160 563159887 /nfs/dbraw/zinc/15/98/87/563159887.db2.gz VSOACGVRXVQDJK-IBVKSMDESA-N 0 0 433.504 4.140 1 0 IIAFRN COc1ccc([C@@H](Nc2cc(OC)c(OC)c(OC)c2)[C@@H](CO)c2ccccc2)cc1O ZINC000066259428 563160517 /nfs/dbraw/zinc/16/05/17/563160517.db2.gz VKXPRUIXZAFDGE-YADARESESA-N 0 0 439.508 4.356 1 0 IIAFRN CCc1c(CN2CCCc3ccccc32)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O ZINC000072176768 563165769 /nfs/dbraw/zinc/16/57/69/563165769.db2.gz ICDZKTLVIQLPAH-UHFFFAOYSA-N 0 0 449.576 4.269 1 0 IIAFRN O=C(Nc1cccc(F)c1)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072177821 563166108 /nfs/dbraw/zinc/16/61/08/563166108.db2.gz YGPFKAKIRJHMEB-UZUQRXQVSA-N 0 0 444.510 4.401 1 0 IIAFRN CCCCCc1cc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c2c(O)c1OC ZINC000072178574 563166283 /nfs/dbraw/zinc/16/62/83/563166283.db2.gz LJHKGTZIZBZIPG-UHFFFAOYSA-N 0 0 426.488 4.087 1 0 IIAFRN O=C(Nc1ccccc1Cl)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072179602 563166550 /nfs/dbraw/zinc/16/65/50/563166550.db2.gz GYNUQDKANQWZSX-UHFFFAOYSA-N 0 0 434.887 4.292 1 0 IIAFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c[nH]nc1-c1ccc(-c2ccccc2)cc1 ZINC000073138776 563168798 /nfs/dbraw/zinc/16/87/98/563168798.db2.gz MFLUIIZQLWCMNX-UHFFFAOYSA-N 0 0 443.503 4.325 1 0 IIAFRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c[nH]nc1-c1ccc(Cl)cc1 ZINC000073140682 563168887 /nfs/dbraw/zinc/16/88/87/563168887.db2.gz VKCWKPYUWSACAC-UHFFFAOYSA-N 0 0 429.904 4.091 1 0 IIAFRN NC(=S)Nc1cccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)c1 ZINC000073164131 563169560 /nfs/dbraw/zinc/16/95/60/563169560.db2.gz AEKSXDAGYHJFQQ-UHFFFAOYSA-N 0 0 449.355 4.130 1 0 IIAFRN Cc1c(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c(C)c1C ZINC000073220032 563170400 /nfs/dbraw/zinc/17/04/00/563170400.db2.gz IHMRGNDAMHSEDR-UHFFFAOYSA-N 0 0 434.646 4.468 1 0 IIAFRN CCOC(=O)Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nccs2)cc1 ZINC000073239732 563171145 /nfs/dbraw/zinc/17/11/45/563171145.db2.gz FQMCYRFTDPSQKH-UHFFFAOYSA-N 0 0 427.530 4.376 1 0 IIAFRN Cc1ccc(C)c(COc2cc(NC(=O)C3CCCC3)ccc2N(C)S(C)(=O)=O)c1 ZINC000082157899 563173749 /nfs/dbraw/zinc/17/37/49/563173749.db2.gz XXRMMFIZAMWPGD-UHFFFAOYSA-N 0 0 430.570 4.407 1 0 IIAFRN O=C(Nc1nc(CCOCc2ccccc2)cs1)c1cc(F)cc(N2CCOCC2)c1 ZINC000082158000 563173853 /nfs/dbraw/zinc/17/38/53/563173853.db2.gz ORXYHMIRKQDNJQ-UHFFFAOYSA-N 0 0 441.528 4.130 1 0 IIAFRN COc1cccc(C(=O)NCc2ccc(Oc3ncnc4cc(OC)c(OC)cc43)cc2)c1 ZINC000082158389 563174016 /nfs/dbraw/zinc/17/40/16/563174016.db2.gz RYLLQWXUGUNWBE-UHFFFAOYSA-N 0 0 445.475 4.378 1 0 IIAFRN CCn1cccc1[C@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F ZINC000084605387 563174278 /nfs/dbraw/zinc/17/42/78/563174278.db2.gz KDHMKVRUMJIINJ-HXUWFJFHSA-N 0 0 438.471 4.131 1 0 IIAFRN Cc1cccc(N2CCN(C[C@@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)c1C ZINC000084688861 563176098 /nfs/dbraw/zinc/17/60/98/563176098.db2.gz MGPNVGWVWYINQN-XMMPIXPASA-N 0 0 444.575 4.096 1 0 IIAFRN Cc1ccc(C(C)C)cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc21 ZINC000095553307 563180999 /nfs/dbraw/zinc/18/09/99/563180999.db2.gz IHPLUPGCOJHSKV-NRFANRHFSA-N 0 0 437.565 4.458 1 0 IIAFRN O=C1Nc2ccc(Br)cc2/C1=C\c1ccc(CN2C(=O)C(=O)c3ccccc32)o1 ZINC000095559475 563181949 /nfs/dbraw/zinc/18/19/49/563181949.db2.gz PXOKXOJPYSUBEM-LICLKQGHSA-N 0 0 449.260 4.264 1 0 IIAFRN Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc(=O)n(C)c3)n[nH]2)cc1 ZINC000095561470 563182425 /nfs/dbraw/zinc/18/24/25/563182425.db2.gz RBUCXKUZGLHBPG-UHFFFAOYSA-N 0 0 445.527 4.211 1 0 IIAFRN COc1ccc(C2=NN(C(=O)[C@@H]3COc4ccccc4O3)[C@@H](c3cccc(F)c3)C2)cc1 ZINC000095563917 563183083 /nfs/dbraw/zinc/18/30/83/563183083.db2.gz TWTHDBJMRQWRBZ-QPPBQGQZSA-N 0 0 432.451 4.352 1 0 IIAFRN COc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1OCCNC(=O)OC(C)(C)C ZINC000095564136 563183100 /nfs/dbraw/zinc/18/31/00/563183100.db2.gz HWDNKBOVAXRLEI-INIZCTEOSA-N 0 0 429.517 4.481 1 0 IIAFRN CCCCN1C(=O)[C@H](CC(=O)NCc2cccs2)CC(C(=O)N2CCCCCC2)=C1C ZINC000095569315 563184087 /nfs/dbraw/zinc/18/40/87/563184087.db2.gz KQRGMEMTETVHCW-IBGZPJMESA-N 0 0 445.629 4.080 3 0 IIAFRN O=S(=O)(Nc1cccc(CCO)c1)c1ccc(-c2ccc(Br)cc2)cc1 ZINC000095582177 563187814 /nfs/dbraw/zinc/18/78/14/563187814.db2.gz JDFHTHCSCMMBDG-UHFFFAOYSA-N 0 0 432.339 4.452 1 0 IIAFRN Cc1nn2c(nc(C3CCOCC3)cc2NCCO)c1Cc1cccc(C(F)(F)F)c1C ZINC000095584807 563188629 /nfs/dbraw/zinc/18/86/29/563188629.db2.gz YLMHYWAUKMJLBJ-UHFFFAOYSA-N 0 0 448.489 4.254 1 0 IIAFRN CCn1c(COCc2ccccc2)nc2cc(C(=O)NCCc3ccc(O)cc3)ccc21 ZINC000095587034 563189382 /nfs/dbraw/zinc/18/93/82/563189382.db2.gz PKHFTPSCRWMCGY-UHFFFAOYSA-N 0 0 429.520 4.451 1 0 IIAFRN CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c1nc(C)c(Cl)c2C ZINC000095588966 563189588 /nfs/dbraw/zinc/18/95/88/563189588.db2.gz BSISSUNJPDLZBD-UHFFFAOYSA-N 0 0 432.927 4.426 1 0 IIAFRN CCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(F)cc1 ZINC000095590977 563190185 /nfs/dbraw/zinc/19/01/85/563190185.db2.gz WXXSBYOHFIEQNH-UHFFFAOYSA-N 0 0 425.456 4.332 1 0 IIAFRN O=C(CNC(=S)Nc1cccc(Cl)c1)N1CCC(c2noc3cc(F)ccc32)CC1 ZINC000095594823 563191222 /nfs/dbraw/zinc/19/12/22/563191222.db2.gz JRSRFLDMTVZPMS-UHFFFAOYSA-N 0 0 446.935 4.313 1 0 IIAFRN O=C(NC1CCCCC1)[C@@H](c1ccncc1)n1c2ccccc2nc(-c2ccccc2)c1=O ZINC000095598833 563192259 /nfs/dbraw/zinc/19/22/59/563192259.db2.gz HMUGSGVASGIYQF-RUZDIDTESA-N 0 0 438.531 4.497 3 0 IIAFRN COC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@@H]1c1ccc(F)cc1 ZINC000095601945 563192945 /nfs/dbraw/zinc/19/29/45/563192945.db2.gz QNAYAPDCGCYMEK-GOSISDBHSA-N 0 0 449.345 4.467 3 0 IIAFRN CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2cscc2-c2cn[nH]c2)C(=O)[O-])=[NH+]1 ZINC000095921047 563195035 /nfs/dbraw/zinc/19/50/35/563195035.db2.gz ASNJXTHXWLJRAC-SFHVURJKSA-N 0 0 428.945 4.158 1 0 in-vitro IIAFRN COc1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(OC)nn3)n2)cc1 ZINC000096928778 563198432 /nfs/dbraw/zinc/19/84/32/563198432.db2.gz BFSVRFABEWTJIJ-UHFFFAOYSA-N 0 0 436.855 4.219 1 0 IIAFRN Nc1nn(CC(=O)NCc2ccccc2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12 ZINC000096934517 563199298 /nfs/dbraw/zinc/19/92/98/563199298.db2.gz CTBPGNWKBUESGV-UHFFFAOYSA-N 0 0 425.414 4.016 1 0 IIAFRN CN(C(=O)Cn1c(=O)oc2ccc(-c3ccncc3)cc21)c1ccc(OC(F)(F)F)cc1 ZINC000096939248 563199962 /nfs/dbraw/zinc/19/99/62/563199962.db2.gz VJCLPPWUABAAFC-UHFFFAOYSA-N 0 0 443.381 4.218 1 0 IIAFRN COc1ccccc1OCCN1CCO[C@H](COc2cccc3[nH]c4ccccc4c32)C1 ZINC000096939977 563200133 /nfs/dbraw/zinc/20/01/33/563200133.db2.gz HTPOPBPYZIZUSR-IBGZPJMESA-N 0 0 432.520 4.488 1 0 IIAFRN CC(C)=CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)C=C(C)C ZINC000014827012 571725550 /nfs/dbraw/zinc/72/55/50/571725550.db2.gz QMDNUCYGVSWWRO-GOTSBHOMSA-N 0 0 426.465 4.393 1 0 endogenous,in-man IIAFRN C[C@H](CCC[C@H](C)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000118936786 571844686 /nfs/dbraw/zinc/84/46/86/571844686.db2.gz XJZGNVBLVFOSKJ-IWCWRMJQSA-N 0 0 436.677 4.383 1 0 endogenous,in-man IIAFRN CC(C)=CC[C@@]12Oc3cc4c(c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12)C=CC(C)(C)O4 ZINC000014690572 291378941 /nfs/dbraw/zinc/37/89/41/291378941.db2.gz WDKDKBZGSVJWSD-LOSJGSFVSA-N 0 0 436.460 4.190 1 0 biogenic,in-vitro IIAFRN CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)n2C)CC1 ZINC000013449392 132346874 /nfs/dbraw/zinc/34/68/74/132346874.db2.gz VKPKXWTZHUMWST-UHFFFAOYSA-N 0 0 438.616 4.037 1 0 IIAFRN CCN(CC)C(=O)Nc1sc2c(c1C(=O)c1ccccc1Cl)CCN(C(C)=O)C2 ZINC000000591494 562918364 /nfs/dbraw/zinc/91/83/64/562918364.db2.gz UEQGOSNQKSHASS-UHFFFAOYSA-N 0 0 433.961 4.411 1 0 IIAFRN O=C(NCc1ccccc1)[C@H](c1cccs1)N(Cc1cccs1)C(=O)c1cnccn1 ZINC000000931208 562919658 /nfs/dbraw/zinc/91/96/58/562919658.db2.gz OFNMHHKOZUNRTH-NRFANRHFSA-N 0 0 448.573 4.300 3 0 IIAFRN COc1cc([C@H]2c3c(cc(OC)c(OC)c3OC)C[C@H]3CSC[C@@H]32)cc(OC)c1OC ZINC000001541543 562922649 /nfs/dbraw/zinc/92/26/49/562922649.db2.gz QVFHMKZXBFZCMI-TWOQFEAHSA-N 0 0 446.565 4.405 1 0 IIAFRN COc1cccc(/C=C2/N=C(C)N(n3c(=O)c4ccccc4nc3-c3ccccc3)C2=O)c1 ZINC000001635962 562923422 /nfs/dbraw/zinc/92/34/22/562923422.db2.gz ZRSWSDNUBJGSGC-XQNSMLJCSA-N 0 0 436.471 4.010 1 0 IIAFRN CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N12 ZINC000001656508 562924079 /nfs/dbraw/zinc/92/40/79/562924079.db2.gz LFLATYJCVQVKIN-HJOGWXRNSA-N 0 0 440.547 4.231 1 0 IIAFRN COc1ccc([C@@H]2SCC(=O)N2NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1 ZINC000001863297 562925177 /nfs/dbraw/zinc/92/51/77/562925177.db2.gz PILBBIDXODAQND-WYRIXSBYSA-N 0 0 441.336 4.075 1 0 IIAFRN CN1c2ccc(Cl)cc2C(c2ccccc2)=N[C@@H](OC(=O)C(Cl)(Cl)Cl)C1=O ZINC000002006838 562925559 /nfs/dbraw/zinc/92/55/59/562925559.db2.gz SRXPVAFPZMREOY-HNNXBMFYSA-N 0 0 446.117 4.393 1 0 IIAFRN COCCN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccco2)[C@@H]1c1c[nH]c2ccccc21 ZINC000004118872 562942205 /nfs/dbraw/zinc/94/22/05/562942205.db2.gz BXCVNEURBYDMOX-ZEQRLZLVSA-N 0 0 443.503 4.004 3 0 IIAFRN Cc1cccc(CC[C@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)c1 ZINC000004790373 562943541 /nfs/dbraw/zinc/94/35/41/562943541.db2.gz KINAVQLSVTWGLG-QGSKOGQLSA-N 0 0 444.612 4.271 1 0 IIAFRN CCCCCC[C@H]1Cc2cc(OC)c(OC)cc2[C@H](C(C(=O)OCC)C(=O)OCC)O1 ZINC000008019463 562948939 /nfs/dbraw/zinc/94/89/39/562948939.db2.gz CPAPFBUNJBHHMJ-HTAPYJJXSA-N 0 0 436.545 4.399 1 0 IIAFRN Cc1noc(C)c1S(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1C)c1ccc(C)cc1 ZINC000008595502 562953545 /nfs/dbraw/zinc/95/35/45/562953545.db2.gz YPVVLCRIUOFNOO-UHFFFAOYSA-N 0 0 447.944 4.396 1 0 IIAFRN CCc1cccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3nc(C)sc3c2)C(C)C)c1 ZINC000008599755 562954828 /nfs/dbraw/zinc/95/48/28/562954828.db2.gz VLRDVPHWMWTHDP-FQEVSTJZSA-N 0 0 431.583 4.109 1 0 IIAFRN CCc1ccc(-n2nc(C)c3c2n(CC(=O)Nc2ccc(F)cc2C)c(=O)cc3C)cc1 ZINC000008604369 562956369 /nfs/dbraw/zinc/95/63/69/562956369.db2.gz UMQJDBUKWDRKNL-UHFFFAOYSA-N 0 0 432.499 4.453 1 0 IIAFRN CCc1cccc(C)c1NC(=O)Cn1c2c(c(C)nn2-c2cccc(F)c2)c(C)cc1=O ZINC000008604708 562956440 /nfs/dbraw/zinc/95/64/40/562956440.db2.gz BQELCGMOXPWVAK-UHFFFAOYSA-N 0 0 432.499 4.453 1 0 IIAFRN CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000009952427 562977751 /nfs/dbraw/zinc/97/77/51/562977751.db2.gz DSDJLMBYHKTOGY-UHFFFAOYSA-N 0 0 434.496 4.451 3 0 IIAFRN CCCCc1nc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)c[nH]1 ZINC000011663984 562978940 /nfs/dbraw/zinc/97/89/40/562978940.db2.gz FZZOHMHEDXGVQD-UHFFFAOYSA-N 0 0 436.560 4.047 3 0 IIAFRN CC(C)=CC[C@]12Oc3cc(O)ccc3[C@]1(O)Oc1cc3c(c(O)c1C2=O)C=CC(C)(C)O3 ZINC000013108873 562984419 /nfs/dbraw/zinc/98/44/19/562984419.db2.gz GPSKVSZZHKDRDQ-RPBOFIJWSA-N 0 0 436.460 4.190 3 0 IIAFRN CCOCn1nnc(-c2ccnc(Oc3cccc(NC(C)=O)c3)n2)c1-c1ccc(F)cc1 ZINC000013489729 562989977 /nfs/dbraw/zinc/98/99/77/562989977.db2.gz NBVOAJCIHXKQPR-UHFFFAOYSA-N 0 0 448.458 4.286 1 0 IIAFRN O=C1c2ccccc2S(=O)(=O)N1COP(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000013602808 562996979 /nfs/dbraw/zinc/99/69/79/562996979.db2.gz OHYGVUGNXAJQNE-UHFFFAOYSA-N 0 0 445.389 4.071 1 0 IIAFRN CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](C2CCCCC2)[C@@H]1CCCO ZINC000013657032 562999487 /nfs/dbraw/zinc/99/94/87/562999487.db2.gz AHDYIVBCXUSCMN-MHPIHPPYSA-N 0 0 441.572 4.041 3 0 IIAFRN CN1Cc2ccccc2[C@H](c2ccccc2)N=C1OCc1ccc(NS(C)(=O)=O)cc1 ZINC000013741981 563003304 /nfs/dbraw/zinc/00/33/04/563003304.db2.gz VFUWIUMIQOHXBB-QHCPKHFHSA-N 0 0 435.549 4.166 1 0 IIAFRN CCNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C ZINC000013797300 563007460 /nfs/dbraw/zinc/00/74/60/563007460.db2.gz NLOCMEFFQDIVKA-UHFFFAOYSA-N 0 0 436.934 4.348 1 0 IIAFRN CCCCCOc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)ccc1OC ZINC000013817266 563009470 /nfs/dbraw/zinc/00/94/70/563009470.db2.gz LFTQLUFUYZHZAU-AXDNMFEOSA-N 0 0 425.525 4.178 1 0 IIAFRN O=C(OCc1ccccc1)N1CCC[C@H](CNc2nccc(-n3cnc4ccccc43)n2)C1 ZINC000013918229 563014031 /nfs/dbraw/zinc/01/40/31/563014031.db2.gz FIYKLHHUTOUPRW-HXUWFJFHSA-N 0 0 442.523 4.276 1 0 IIAFRN CCOC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1cc(OC)c(OC)c(OC)c1 ZINC000014945465 563015216 /nfs/dbraw/zinc/01/52/16/563015216.db2.gz NSPRKBCGBIGEDX-UHFFFAOYSA-N 0 0 442.468 4.198 1 0 IIAFRN O=C(N[C@@H](CO)c1ccc(F)c(F)c1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 ZINC000014959267 563016071 /nfs/dbraw/zinc/01/60/71/563016071.db2.gz UAVINMGWYRSLQG-FQEVSTJZSA-N 0 0 442.853 4.467 1 0 IIAFRN CC(=O)Nc1nc2c(cccc2Oc2cc(N3CCN(c4ccccc4)CC3)ncn2)s1 ZINC000014974171 563016701 /nfs/dbraw/zinc/01/67/01/563016701.db2.gz QYUCXKIRDTVQCA-UHFFFAOYSA-N 0 0 446.536 4.164 1 0 IIAFRN O=C(NCc1ccc2c(c1)OCO2)c1ccc(C[S@](=O)Cc2ccc(Cl)cc2)o1 ZINC000015943605 563020069 /nfs/dbraw/zinc/02/00/69/563020069.db2.gz LRVAEWDOXXWJAS-LJAQVGFWSA-N 0 0 431.897 4.041 3 0 IIAFRN C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCc5ccccc5C4)c23)C1 ZINC000025462818 563027527 /nfs/dbraw/zinc/02/75/27/563027527.db2.gz JIKBHWASDAAJSZ-QGZVFWFLSA-N 0 0 434.609 4.211 3 0 IIAFRN Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4cccc(N(C)C)c4)cc3)cc2N)cc1 ZINC000026391433 563031622 /nfs/dbraw/zinc/03/16/22/563031622.db2.gz WOUPQTPGQMTJIA-UHFFFAOYSA-N 0 0 447.564 4.297 1 0 IIAFRN c1nn(-c2ccccc2)c2ncnc(N3CCN([C@H](c4ccccc4)c4cccnc4)CC3)c12 ZINC000026504868 563032917 /nfs/dbraw/zinc/03/29/17/563032917.db2.gz WOQKQQKRKFQPGK-RUZDIDTESA-N 0 0 447.546 4.122 1 0 IIAFRN O=C1OCCN1CCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026669862 563035289 /nfs/dbraw/zinc/03/52/89/563035289.db2.gz IQYAQOBEDQHMKC-FYYLOGMGSA-N 0 0 443.950 4.126 1 0 IIAFRN COC(C)(OC)c1ccc([C@](O)(Cn2ccnc2)c2ccc(-c3ccncc3)cc2)cc1 ZINC000026942391 563037971 /nfs/dbraw/zinc/03/79/71/563037971.db2.gz GXPPTSNVTRLUQE-SANMLTNESA-N 0 0 429.520 4.347 1 0 IIAFRN O=C(C(c1ccccc1)c1ccccc1)N1Cc2ncn(Cc3ccccc3)c2C[C@@H]1CO ZINC000026981242 563038505 /nfs/dbraw/zinc/03/85/05/563038505.db2.gz AZBFZNAFWMCMQD-XMMPIXPASA-N 0 0 437.543 4.009 1 0 IIAFRN O=C(Nc1ccncc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027414664 563041985 /nfs/dbraw/zinc/04/19/85/563041985.db2.gz VEXCGIFLHBOFMT-QHCPKHFHSA-N 0 0 433.943 4.168 1 0 IIAFRN Cc1ccc(S(=O)(=O)N(C)NP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 ZINC000028263868 563052450 /nfs/dbraw/zinc/05/24/50/563052450.db2.gz NAFOHYKIAAHSAW-UHFFFAOYSA-N 0 0 432.438 4.386 1 0 IIAFRN COc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2F)cc1OC ZINC000028392378 563054438 /nfs/dbraw/zinc/05/44/38/563054438.db2.gz PCDGNWQNRNLJIJ-UHFFFAOYSA-N 0 0 437.471 4.414 1 0 IIAFRN CCc1nc(-c2ccc(OCC[C@@H](C)CCN3CCN(c4ccncc4)C3=O)cc2)no1 ZINC000028521278 563055944 /nfs/dbraw/zinc/05/59/44/563055944.db2.gz JQPXDPNYNDNAMJ-SFHVURJKSA-N 0 0 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ZINC000061896078 563147252 /nfs/dbraw/zinc/14/72/52/563147252.db2.gz JXTBWQROWIDWAC-HXUWFJFHSA-N 0 0 447.491 4.342 3 0 IIAFRN COc1ccc(C(C)=O)cc1Cn1c(C)c(C(=O)NCc2cccc(Cl)c2)sc1=O ZINC000061895907 563147253 /nfs/dbraw/zinc/14/72/53/563147253.db2.gz LRONSVLOFHRBGB-UHFFFAOYSA-N 0 0 444.940 4.061 3 0 IIAFRN CC(=O)Nc1cc(-c2ccccc2N(C)C)cn2c(-c3ccc(S(C)(=O)=O)cc3)cnc12 ZINC000061896588 563147412 /nfs/dbraw/zinc/14/74/12/563147412.db2.gz DJHIEJBJADPIHW-UHFFFAOYSA-N 0 0 448.548 4.096 3 0 IIAFRN COc1ccc(-c2cc(NC(C)=O)c3ncc(-c4cc(OC)c(OC)c(OC)c4)n3c2)cn1 ZINC000061898126 563147601 /nfs/dbraw/zinc/14/76/01/563147601.db2.gz URUARLLFYFYWQT-UHFFFAOYSA-N 0 0 448.479 4.056 3 0 IIAFRN COc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC[C@H]3CCCO3)[nH]n2)cc1OC ZINC000061902339 563147759 /nfs/dbraw/zinc/14/77/59/563147759.db2.gz JSQBAVSAEARINM-MRXNPFEDSA-N 0 0 441.459 4.043 3 0 IIAFRN COc1ccc(NC(=O)[C@]2(C)Cc3c(nccc3-c3ccc(N(C)C)cc3)O2)cc1OC ZINC000061903453 563147922 /nfs/dbraw/zinc/14/79/22/563147922.db2.gz 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CN(C)c1ccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc32)cc1 ZINC000063539996 563152372 /nfs/dbraw/zinc/15/23/72/563152372.db2.gz RWKDVIAVTRRJIR-UHFFFAOYSA-N 0 0 437.507 4.188 1 0 IIAFRN COc1ccccc1CC(=O)NCc1ccc(-c2nc(C(=O)N3CCCCC3)cs2)cc1 ZINC000064453670 563153512 /nfs/dbraw/zinc/15/35/12/563153512.db2.gz YMVGPYTUVJQNQR-UHFFFAOYSA-N 0 0 449.576 4.304 1 0 IIAFRN CCn1c2cc[nH+]cc2c2cc([N-]S(=O)(=O)c3c(OC)cc(OC)cc3OC)ccc21 ZINC000064549828 563155730 /nfs/dbraw/zinc/15/57/30/563155730.db2.gz NQZJBSCVDLUOKN-UHFFFAOYSA-N 0 0 441.509 4.036 1 0 IIAFRN CC(=O)N1N=C(c2ccc(S(C)(=O)=O)cc2)C[C@H]1c1ccccc1OCc1ccccc1 ZINC000066262139 563160770 /nfs/dbraw/zinc/16/07/70/563160770.db2.gz PXDPKTWBVRXJGD-DEOSSOPVSA-N 0 0 448.544 4.367 1 0 IIAFRN C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-n1nccn1 ZINC000068205466 563161222 /nfs/dbraw/zinc/16/12/22/563161222.db2.gz BVUZOFDSUCGTDO-IAGOWNOFSA-N 0 0 431.471 4.027 1 0 IIAFRN C[C@@]1([C@@H](O)c2ccc(Br)cc2)OC(=S)N(c2ccc(F)c(Cl)c2)C1=O ZINC000072177669 563166120 /nfs/dbraw/zinc/16/61/20/563166120.db2.gz TXXCSMRCEMUUOZ-YOEHRIQHSA-N 0 0 444.709 4.382 1 0 IIAFRN CC(C)S(=O)(=O)NCCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2 ZINC000072122643 563163873 /nfs/dbraw/zinc/16/38/73/563163873.db2.gz SGGBULVSXBNZCT-UHFFFAOYSA-N 0 0 425.595 4.348 1 0 IIAFRN C(=C/c1ccccc1)\CN1CCN([C@@H](c2cccs2)c2nnnn2C2CCCC2)CC1 ZINC000072138589 563164395 /nfs/dbraw/zinc/16/43/95/563164395.db2.gz FUIUZGKAQLNENV-LNLBBOMNSA-N 0 0 434.613 4.270 3 0 IIAFRN Cc1cccc(C)c1-n1nnnc1[C@@H](C1CC1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000072139969 563164415 /nfs/dbraw/zinc/16/44/15/563164415.db2.gz YJOYEKYHKYONQI-VISBSAOHSA-N 0 0 428.584 4.061 3 0 IIAFRN O=C(c1ccc(Br)cc1)N1CC[C@H](c2ccccc2)[C@@H]1C(=O)N1CCCCC1 ZINC000072175998 563165484 /nfs/dbraw/zinc/16/54/84/563165484.db2.gz HRFDDWAJISMQHN-NHCUHLMSSA-N 0 0 441.369 4.460 1 0 IIAFRN O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1 ZINC000072176923 563165773 /nfs/dbraw/zinc/16/57/73/563165773.db2.gz UWXURRBHCOOYBZ-QHCPKHFHSA-N 0 0 440.503 4.034 1 0 IIAFRN O=C([O-])C1C[NH+](Cc2ccc(-c3nc4ccc(C(=O)c5ccccn5)cc4s3)c(F)c2)C1 ZINC000073142113 563169041 /nfs/dbraw/zinc/16/90/41/563169041.db2.gz ZOBZYNIHXHOUCA-UHFFFAOYSA-N 0 0 447.491 4.245 1 0 IIAFRN COc1cc(N2CCC(O)CC2)ccc1-c1nc2s[nH]c(C3CCCCC3)c-2c(=O)n1 ZINC000084635804 563174822 /nfs/dbraw/zinc/17/48/22/563174822.db2.gz JVFVQCPTZHKGQC-UHFFFAOYSA-N 0 0 440.569 4.064 1 0 IIAFRN COc1ccc(CN(C)C(=O)c2cc3c(Cc4cccc(C)c4)[nH][nH]c-3cc2=O)cc1OC ZINC000084705837 563176837 /nfs/dbraw/zinc/17/68/37/563176837.db2.gz WNCCXPHAUXYECH-UHFFFAOYSA-N 0 0 445.519 4.457 1 0 IIAFRN Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)c(F)c4)c3)c12 ZINC000084706518 563176931 /nfs/dbraw/zinc/17/69/31/563176931.db2.gz VVUJAENYXKGABT-UHFFFAOYSA-N 0 0 437.406 4.262 1 0 IIAFRN CC(C)N1C(=O)[C@H](CCn2cnc3c2ncnc3NCc2ccccc2)[C@H]1c1ccccc1 ZINC000084710962 563177437 /nfs/dbraw/zinc/17/74/37/563177437.db2.gz NTOZBYZPTGRAEL-FYYLOGMGSA-N 0 0 440.551 4.437 1 0 IIAFRN COc1c(C(=O)NCc2ccc(F)cc2)ccc2c1C(=O)N(C)[C@@H](c1ccc(F)cc1)N2 ZINC000084713398 563177781 /nfs/dbraw/zinc/17/77/81/563177781.db2.gz IGJJYLUFKYXDFY-QFIPXVFZSA-N 0 0 437.446 4.100 1 0 IIAFRN C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O ZINC000095558287 563181824 /nfs/dbraw/zinc/18/18/24/563181824.db2.gz USAOJXKZYFGDCJ-UIOOFZCWSA-N 0 0 449.501 4.353 1 0 IIAFRN COc1ccc(C2=NN(C(=O)c3cc(OC)ccc3O)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000095574281 563185232 /nfs/dbraw/zinc/18/52/32/563185232.db2.gz KCYUOUPQBWMYHO-QHCPKHFHSA-N 0 0 432.476 4.410 1 0 IIAFRN Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)C2CCCCC2)cc1 ZINC000095580263 563187289 /nfs/dbraw/zinc/18/72/89/563187289.db2.gz ZRYXUSNOHRQNIO-UHFFFAOYSA-N 0 0 426.524 4.261 1 0 IIAFRN COc1cc(O)c([C@@H](CC(=O)N2CCCC[C@@H]2C)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000095580862 563187389 /nfs/dbraw/zinc/18/73/89/563187389.db2.gz BPSFOTGQNRKNLZ-YJBOKZPZSA-N 0 0 427.497 4.061 1 0 IIAFRN COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4Cl)[C@@H]3C2=O)cc1 ZINC000095583671 563188351 /nfs/dbraw/zinc/18/83/51/563188351.db2.gz ZRLPIGUWGVCNHY-BHDDXSALSA-N 0 0 434.879 4.400 1 0 IIAFRN O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000095591669 563190388 /nfs/dbraw/zinc/19/03/88/563190388.db2.gz XMKAGJLOYCZDDK-INIZCTEOSA-N 0 0 446.872 4.055 1 0 IIAFRN COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N ZINC000095592034 563190481 /nfs/dbraw/zinc/19/04/81/563190481.db2.gz JKJFJBOIJAXRKM-GOTSBHOMSA-N 0 0 434.492 4.175 1 0 IIAFRN COc1cc(O)c([C@@H](CC(=O)N2CCCCCCC2)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000095594187 563190933 /nfs/dbraw/zinc/19/09/33/563190933.db2.gz QPOVTVUZPZLLGK-IBGZPJMESA-N 0 0 441.524 4.453 1 0 IIAFRN CCCC[C@@H]1OC(=O)c2cc(NC(=O)c3ccccc3OCCCO[N+](=O)[O-])ccc21 ZINC000095604127 563193628 /nfs/dbraw/zinc/19/36/28/563193628.db2.gz DNWVMECWPQUJQN-FQEVSTJZSA-N 0 0 428.441 4.318 1 0 IIAFRN c1ccc2nc(N3CC(Oc4nccnc4-c4ccc(OCC5CC5)nc4)C3)ccc2c1 ZINC000096168840 563195380 /nfs/dbraw/zinc/19/53/80/563195380.db2.gz JUHUZINYYKESGR-UHFFFAOYSA-N 0 0 425.492 4.143 1 0 IIAFRN Cn1cc(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c2cccnc21 ZINC000096173181 563195891 /nfs/dbraw/zinc/19/58/91/563195891.db2.gz QDAZWKJDVZIOTR-UHFFFAOYSA-N 0 0 440.551 4.068 1 0 IIAFRN COc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCOCC4)c(C)c3)n2)n1 ZINC000096174458 563196056 /nfs/dbraw/zinc/19/60/56/563196056.db2.gz PSJBOAXOFQUTFP-UHFFFAOYSA-N 0 0 443.507 4.335 1 0 IIAFRN COc1ncccc1[C@@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccco2)cc1 ZINC000096177119 563196359 /nfs/dbraw/zinc/19/63/59/563196359.db2.gz SKWLIVLURVOKAK-OAQYLSRUSA-N 0 0 444.491 4.093 1 0 IIAFRN COc1ccccc1[C@@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000096177234 563196417 /nfs/dbraw/zinc/19/64/17/563196417.db2.gz FZHVSOARDFCKBS-JOCHJYFZSA-N 0 0 444.491 4.093 1 0 IIAFRN Cc1sc2nc3c(C(=O)N4CCN(c5cccc(C)c5C)CC4)cccn3c(=O)c2c1C ZINC000004767701 132273804 /nfs/dbraw/zinc/27/38/04/132273804.db2.gz IZABGOMGYXOPTG-UHFFFAOYSA-N 0 0 446.576 4.105 3 0 IIAFRN COc1cc2c(cc1OC)[C@@H]1C[C@@H](OC(=O)/C=C\c3ccc(O)c-2c3)[C@H]2CCCCN2C1 ZINC000004098775 560196115 /nfs/dbraw/zinc/19/61/15/560196115.db2.gz UBSAECZDGDZVCX-CZRXUGQMSA-N 0 0 435.520 4.357 1 0 in-vitro IIAFRN CC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C ZINC000000599631 562918569 /nfs/dbraw/zinc/91/85/69/562918569.db2.gz GLPCNINCUZWELB-DCEDVJGZSA-N 0 0 429.626 4.344 1 0 IIAFRN COC(=O)[C@@H]1CCC(=O)N1[C@@H](c1cc(OC)c(OC)c(OC)c1)c1cccc2ccccc21 ZINC000001654621 562923986 /nfs/dbraw/zinc/92/39/86/562923986.db2.gz JVSZCAMFRJWINK-RDPSFJRHSA-N 0 0 449.503 4.119 1 0 IIAFRN O=C([O-])C[C@H](NC(=O)CCCCc1ccc2c([nH+]1)NCCC2)c1cnc2ccccc2c1 ZINC000002007030 562925553 /nfs/dbraw/zinc/92/55/53/562925553.db2.gz DSVRSYVZAMHQET-QFIPXVFZSA-N 0 0 432.524 4.033 1 0 IIAFRN O=C(O[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O)C(Cl)(Cl)Cl ZINC000002006837 562925578 /nfs/dbraw/zinc/92/55/78/562925578.db2.gz RXHIJLYQGHHNSU-OAHLLOKOSA-N 0 0 432.090 4.369 1 0 IIAFRN COc1ccc(CCNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc32)cc1 ZINC000003622000 562936808 /nfs/dbraw/zinc/93/68/08/562936808.db2.gz VGQQHWAAYKSIAL-UHFFFAOYSA-N 0 0 430.460 4.019 1 0 IIAFRN Nc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1 ZINC000003961956 562940148 /nfs/dbraw/zinc/94/01/48/562940148.db2.gz SMZVPTXMPBFWDS-UHFFFAOYSA-N 0 0 432.143 4.084 1 0 IIAFRN CCCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 ZINC000005518966 562943981 /nfs/dbraw/zinc/94/39/81/562943981.db2.gz ZEBQELDBCIBMMZ-KRWDZBQOSA-N 0 0 443.565 4.365 1 0 IIAFRN O=C(NCc1ccco1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000006578143 562948081 /nfs/dbraw/zinc/94/80/81/562948081.db2.gz ZNZWVYFXMLAVNW-UHFFFAOYSA-N 0 0 432.499 4.350 3 0 IIAFRN CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N[C@H](C)CCc1ccccc1)C2=O ZINC000008394560 562949226 /nfs/dbraw/zinc/94/92/26/562949226.db2.gz ZDAAXYAJKRAPHH-OBYNWZINSA-N 0 0 427.589 4.041 3 0 IIAFRN Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccco3)c(=O)[nH]c2cc1C ZINC000008582605 562949692 /nfs/dbraw/zinc/94/96/92/562949692.db2.gz IFTXIGHTKBSFHS-UHFFFAOYSA-N 0 0 430.460 4.309 3 0 IIAFRN Cc1nn(-c2cccc(Cl)c2C)c2c1c(C)cc(=O)n2CC(=O)NCc1ccccc1 ZINC000008583760 562949842 /nfs/dbraw/zinc/94/98/42/562949842.db2.gz HDCFEDOHVRNHOQ-UHFFFAOYSA-N 0 0 434.927 4.082 1 0 IIAFRN Cc1nn(-c2ccccc2)c2c1c(C)cc(=O)n2[C@H](C)C(=O)NCc1ccccc1Cl ZINC000008604978 562956488 /nfs/dbraw/zinc/95/64/88/562956488.db2.gz SQGFUBOIEUHCFT-QGZVFWFLSA-N 0 0 434.927 4.335 1 0 IIAFRN Cn1c(SCc2cc(=O)[nH]c3ccccc23)nnc1-c1ccc(Br)cc1 ZINC000008716743 562963817 /nfs/dbraw/zinc/96/38/17/562963817.db2.gz PMAHAGHAGCWXID-UHFFFAOYSA-N 0 0 427.327 4.378 3 0 IIAFRN O=C(Nc1ccc(Oc2ccccc2)nc1)[C@H]1CCCCN1Cc1cccc(OCCO)c1 ZINC000012431832 562982125 /nfs/dbraw/zinc/98/21/25/562982125.db2.gz HBJBLKPWUQQWIF-XMMPIXPASA-N 0 0 447.535 4.238 3 0 IIAFRN COC[C@@H](COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O)C(=O)OC ZINC000013479534 562989282 /nfs/dbraw/zinc/98/92/82/562989282.db2.gz RDVZJTXYDWESCR-INIZCTEOSA-N 0 0 440.414 4.301 1 0 IIAFRN COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3ccccc3OC)c(=O)[nH]c2c1 ZINC000013570834 562994340 /nfs/dbraw/zinc/99/43/40/562994340.db2.gz IDDLKAOKWZKTAP-LJQANCHMSA-N 0 0 437.496 4.171 3 0 IIAFRN CCOc1ccc2c(-c3ccnc(Nc4cc(OC)cc(C(F)(F)F)c4)n3)cnn2n1 ZINC000013582631 562994795 /nfs/dbraw/zinc/99/47/95/562994795.db2.gz FXUBIYKZSFWJQZ-UHFFFAOYSA-N 0 0 430.390 4.356 1 0 IIAFRN COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1Cl ZINC000013588347 562995929 /nfs/dbraw/zinc/99/59/29/562995929.db2.gz NZWVOYGBWIEMSS-UHFFFAOYSA-N 0 0 431.823 4.019 1 0 IIAFRN O=C(N[C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccc(C(F)(F)F)cc1 ZINC000013601584 562996820 /nfs/dbraw/zinc/99/68/20/562996820.db2.gz WLXOQOCKAPACAU-FQEVSTJZSA-N 0 0 441.384 4.390 1 0 IIAFRN CCN(CC)C(=O)C(=O)c1c[nH]c2ccc(NS(=O)(=O)c3cccc4ccccc43)cc12 ZINC000013611791 562997967 /nfs/dbraw/zinc/99/79/67/562997967.db2.gz ULMKLQYJDRHTPP-UHFFFAOYSA-N 0 0 449.532 4.173 1 0 IIAFRN COc1cc(O)c([C@@H](CC(=O)N2CCC[C@H](C)C2)c2ccc(N(C)C)cc2)c(OC)c1 ZINC000013661397 562999694 /nfs/dbraw/zinc/99/96/94/562999694.db2.gz MVFLPQZBOFZKPK-UWJYYQICSA-N 0 0 426.557 4.256 3 0 IIAFRN COc1ccc(-c2nc(/C=C/C(=O)N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1 ZINC000013735871 563002341 /nfs/dbraw/zinc/00/23/41/563002341.db2.gz JUAWFERCJBNTLK-OUKQBFOZSA-N 0 0 449.576 4.282 1 0 IIAFRN CCc1ccc(C(=O)N(CCN2CCN(c3ccccc3OC)CC2)c2ccccn2)cc1 ZINC000013739996 563002921 /nfs/dbraw/zinc/00/29/21/563002921.db2.gz DJVXQPBXBOXGKH-UHFFFAOYSA-N 0 0 444.579 4.122 1 0 IIAFRN c1nc(CN2CCN(c3nnnn3-c3ccccc3)Cc3cc(-c4ccccc4)ccc32)c[nH]1 ZINC000013803092 563008113 /nfs/dbraw/zinc/00/81/13/563008113.db2.gz VMTGHKFPKOAPCF-UHFFFAOYSA-N 0 0 448.534 4.079 1 0 IIAFRN O=C([C@H]1[C@H](c2ccccc2)C(c2ccc(F)cc2)=NN1c1ccccc1)N1CCOC1=O ZINC000013814114 563009234 /nfs/dbraw/zinc/00/92/34/563009234.db2.gz QZEQLYBMOQAXBN-FYYLOGMGSA-N 0 0 429.451 4.181 3 0 aggregator IIAFRN CCc1c(C(=O)N(C)C)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12 ZINC000014954073 563015744 /nfs/dbraw/zinc/01/57/44/563015744.db2.gz FAFIJKWOYIPTEN-UHFFFAOYSA-N 0 0 439.523 4.135 1 0 IIAFRN COc1cc(Nc2ncnc(-c3cccnc3Nc3ccccc3)n2)cc(OC)c1OC ZINC000014957370 563015942 /nfs/dbraw/zinc/01/59/42/563015942.db2.gz YRSYWYSGZPRSOP-UHFFFAOYSA-N 0 0 430.468 4.447 1 0 in-vitro IIAFRN O=C(N[C@H](CO)c1ccc(F)c(F)c1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 ZINC000014959263 563016055 /nfs/dbraw/zinc/01/60/55/563016055.db2.gz UAVINMGWYRSLQG-HXUWFJFHSA-N 0 0 442.853 4.467 1 0 IIAFRN CCCCCCN(CS(=O)(=O)c1ccc(C)cc1)CS(=O)(=O)c1ccc(C)cc1 ZINC000015777176 563018036 /nfs/dbraw/zinc/01/80/36/563018036.db2.gz JNUXLFWPSMEIDT-UHFFFAOYSA-N 0 0 437.627 4.348 1 0 in-vivo IIAFRN COc1ccc(CNC(=O)C[C@H]2C(=O)N(C3CCCCC3)C[C@@H]2Cc2ccccc2)cc1 ZINC000015935321 563018585 /nfs/dbraw/zinc/01/85/85/563018585.db2.gz VRWCWLNCDFITHG-WIOPSUGQSA-N 0 0 434.580 4.352 3 0 IIAFRN O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000019838782 563023115 /nfs/dbraw/zinc/02/31/15/563023115.db2.gz WADJQFCICMUBGD-QPJJXVBHSA-N 0 0 439.462 4.003 3 0 IIAFRN Cc1ccccc1Cn1c2ccccc2nc1N1CCC(C(=O)NCc2ccccn2)CC1 ZINC000021160067 563025258 /nfs/dbraw/zinc/02/52/58/563025258.db2.gz YXYLGFFBQLFODY-UHFFFAOYSA-N 0 0 439.563 4.321 1 0 IIAFRN O=C1OCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000022940781 563026838 /nfs/dbraw/zinc/02/68/38/563026838.db2.gz IQYAQOBEDQHMKC-JTHBVZDNSA-N 0 0 443.950 4.126 1 0 IIAFRN CC(C)C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000022941284 563026857 /nfs/dbraw/zinc/02/68/57/563026857.db2.gz NPOJZRKINKCVTE-HSZRJFAPSA-N 0 0 426.004 4.462 1 0 IIAFRN COc1ccc(CNc2nc(NC[C@@H](O)c3ccccc3)nc3c2ncn3C(C)C)cc1 ZINC000026393834 563031746 /nfs/dbraw/zinc/03/17/46/563031746.db2.gz YVUNFZAHAHCDHW-HXUWFJFHSA-N 0 0 432.528 4.173 1 0 IIAFRN COc1cc2c(cc1OC)[C@H]1C(=O)c3cc4c(cc3[C@H]1N(Cc1ccccc1)C2=O)OCO4 ZINC000026503661 563032887 /nfs/dbraw/zinc/03/28/87/563032887.db2.gz GQGKGQINCSWBLX-DNQXCXABSA-N 0 0 443.455 4.110 1 0 IIAFRN COc1ccc(CCCCOC(=O)[C@H]2CCCCN2C(=O)C(=O)C2CCCCC2)cc1 ZINC000027557940 563043897 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563171982 /nfs/dbraw/zinc/17/19/82/563171982.db2.gz BCYRZEDMPYGZTG-UITAMQMPSA-N 0 0 430.820 4.454 1 0 IIAFRN COc1ccc(C2=NN(C3=NC(=O)CS3)[C@@H](c3ccc(Br)cc3)C2)cc1 ZINC000073295096 563172064 /nfs/dbraw/zinc/17/20/64/563172064.db2.gz VYIOEWGYVSVAKJ-QGZVFWFLSA-N 0 0 430.327 4.238 1 0 IIAFRN CCOC(=O)CCCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1 ZINC000082152285 563173389 /nfs/dbraw/zinc/17/33/89/563173389.db2.gz IVJITFLZWWSRAH-UHFFFAOYSA-N 0 0 439.534 4.307 1 0 IIAFRN O=C(/C=C/C1CCCCC1)N[C@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl ZINC000084672329 563175575 /nfs/dbraw/zinc/17/55/75/563175575.db2.gz GQQDYSOTWSQPNQ-BOLDSZDNSA-N 0 0 435.808 4.317 1 0 IIAFRN CCCCNC(=O)c1cc(NC(=O)CN2CCCC2)ccc1Oc1ccc(OC)cc1 ZINC000084709250 563177121 /nfs/dbraw/zinc/17/71/21/563177121.db2.gz WORIBKKJDUGAOW-UHFFFAOYSA-N 0 0 425.529 4.052 1 0 IIAFRN COc1cc2nc(-c3cccc(Oc4ccccc4)c3)c(C(=O)OCCO)c(O)c2cc1F ZINC000095557052 563181659 /nfs/dbraw/zinc/18/16/59/563181659.db2.gz ZNUGFQFCUNUYJO-UHFFFAOYSA-N 0 0 449.434 4.284 1 0 IIAFRN COc1cnc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)[nH]n2)cn1 ZINC000095562859 563182782 /nfs/dbraw/zinc/18/27/82/563182782.db2.gz LQSULSOEXLYODN-UHFFFAOYSA-N 0 0 446.515 4.311 1 0 IIAFRN COc1ccc([C@H](C(=O)NC(C)(C)C)n2c3ccccc3nc(-c3ccco3)c2=O)cc1 ZINC000095566462 563183504 /nfs/dbraw/zinc/18/35/04/563183504.db2.gz HOIGTZQLSILTKW-JOCHJYFZSA-N 0 0 431.492 4.169 3 0 IIAFRN COc1ccc(-n2c(NCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1 ZINC000095583014 563188042 /nfs/dbraw/zinc/18/80/42/563188042.db2.gz OHTRDNZWSHARAH-UHFFFAOYSA-N 0 0 439.479 4.308 1 0 IIAFRN CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1ncc[nH]1)c1ccc(C(C)(C)C)cc1 ZINC000095598098 563192070 /nfs/dbraw/zinc/19/20/70/563192070.db2.gz LKRWTNLSXCANIM-FQEVSTJZSA-N 0 0 433.556 4.405 1 0 IIAFRN CCOC(=O)[C@]12CCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCCCC1)C2 ZINC000095598760 563192225 /nfs/dbraw/zinc/19/22/25/563192225.db2.gz LFZXATOKHREQJH-RLWLMLJZSA-N 0 0 442.600 4.355 3 0 IIAFRN O=C1c2c(onc2-c2ccc(Br)cc2)CCN1Cc1cn(C2CCCC2)nn1 ZINC000095599416 563192396 /nfs/dbraw/zinc/19/23/96/563192396.db2.gz DRZFMYDEVZJFKF-UHFFFAOYSA-N 0 0 442.317 4.009 3 0 IIAFRN Cc1cccc(C)c1-n1nnnc1[C@H](C1CC1)N1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000095599761 563192468 /nfs/dbraw/zinc/19/24/68/563192468.db2.gz SPRWVFOQCMUQGO-QHCPKHFHSA-N 0 0 443.555 4.123 3 0 IIAFRN CCCC[C@H]1OC(=O)c2cc(NC(=O)c3ccccc3OCCCO[N+](=O)[O-])ccc21 ZINC000095604126 563193642 /nfs/dbraw/zinc/19/36/42/563193642.db2.gz DNWVMECWPQUJQN-HXUWFJFHSA-N 0 0 428.441 4.318 1 0 IIAFRN COCc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1 ZINC000096173118 563195752 /nfs/dbraw/zinc/19/57/52/563195752.db2.gz GDPWRMYMKQBVEF-UHFFFAOYSA-N 0 0 430.552 4.185 1 0 IIAFRN O=C1N(Cc2noc3ccccc32)CCCC12CCN(c1cnc3ccccc3n1)CC2 ZINC000096173074 563195789 /nfs/dbraw/zinc/19/57/89/563195789.db2.gz HLFQPSGVVPNMFX-UHFFFAOYSA-N 0 0 427.508 4.180 1 0 IIAFRN COC(=O)n1cnc2c1c(OC)ccc2-c1ocnc1-c1cc(OC)c(OC)c(OC)c1 ZINC000096931690 563198735 /nfs/dbraw/zinc/19/87/35/563198735.db2.gz HPVSNUVYDKRALL-UHFFFAOYSA-N 0 0 439.424 4.007 1 0 IIAFRN CN(C(=O)Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21)c1cccnc1 ZINC000096939240 563200006 /nfs/dbraw/zinc/20/00/06/563200006.db2.gz GMKINZFNPNPKFC-UHFFFAOYSA-N 0 0 443.381 4.218 1 0 IIAFRN CC(C)CCc1c(CO)oc2cc3c(c(OC4CCCC4)c2c1=O)C[C@@H](C(C)(C)O)O3 ZINC000085594484 291379278 /nfs/dbraw/zinc/37/92/78/291379278.db2.gz FUOUKWPOCIPHAW-NRFANRHFSA-N 0 0 430.541 4.270 1 0 biogenic,in-vitro IIAFRN COC[C@@H](COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O)OC(C)=O ZINC000001540700 562922657 /nfs/dbraw/zinc/92/26/57/562922657.db2.gz HYXLDRSBBJHPBU-IBGZPJMESA-N 0 0 440.414 4.444 1 0 IIAFRN COc1cc(C(=O)Cc2nc3ccccc3c(=O)n2-c2ccccc2C)cc(OC)c1OC ZINC000001848968 562924921 /nfs/dbraw/zinc/92/49/21/562924921.db2.gz PURDMFVIWSWMME-UHFFFAOYSA-N 0 0 444.487 4.145 1 0 IIAFRN O=C1c2c(c(=O)n3nc(-c4ccccc4)cc3n2Cc2ccccc2)CN1Cc1ccccc1 ZINC000001915292 562925378 /nfs/dbraw/zinc/92/53/78/562925378.db2.gz ITOQNPSPXOMIFN-UHFFFAOYSA-N 0 0 446.510 4.367 1 0 IIAFRN 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/nfs/dbraw/zinc/93/99/89/562939989.db2.gz ABYNBCNJVIBURA-UHFFFAOYSA-N 0 0 425.504 4.385 1 0 IIAFRN COc1cc(NC(=O)Nc2cccc(Cl)c2)c(OC)cc1NC(=O)CN1CCCCC1 ZINC000004388902 562943198 /nfs/dbraw/zinc/94/31/98/562943198.db2.gz VLPCTINBENSVHG-UHFFFAOYSA-N 0 0 446.935 4.426 3 0 IIAFRN CCc1ccccc1NC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1cccc(C)c1 ZINC000008583951 562949955 /nfs/dbraw/zinc/94/99/55/562949955.db2.gz WWRBHWGZTAVGHM-UHFFFAOYSA-N 0 0 432.553 4.138 1 0 IIAFRN Cc1nc2cccnc2n1-c1cccc(C(=O)N2CCN(c3cc(C)ccc3C)CC2)c1 ZINC000008592438 562952331 /nfs/dbraw/zinc/95/23/31/562952331.db2.gz AVWJJUGYJFDYIN-UHFFFAOYSA-N 0 0 425.536 4.308 1 0 IIAFRN Cc1cnc(-n2ncc(C(=O)NCc3ccncc3)c2C(C)C)nc1-c1ccc(F)cc1 ZINC000011974254 562980006 /nfs/dbraw/zinc/98/00/06/562980006.db2.gz ZKVSGKCINYGATG-UHFFFAOYSA-N 0 0 430.487 4.225 1 0 IIAFRN CSc1nnc(CCNC(=O)c2c(C)onc2-c2ccccc2)n1-c1ccc(F)cc1 ZINC000012152299 562980988 /nfs/dbraw/zinc/98/09/88/562980988.db2.gz OAXKDKWCSVHWPS-UHFFFAOYSA-N 0 0 437.500 4.064 1 0 IIAFRN O=C(Nc1ccc(Oc2ccccc2)nc1)[C@@H]1CCCCN1Cc1cccc(OCCO)c1 ZINC000012431833 562982106 /nfs/dbraw/zinc/98/21/06/562982106.db2.gz HBJBLKPWUQQWIF-DEOSSOPVSA-N 0 0 447.535 4.238 3 0 IIAFRN CC(=O)N1CCc2c(sc(NC(=O)c3cccnc3)c2C(=O)c2ccccc2Cl)C1 ZINC000013442702 562986593 /nfs/dbraw/zinc/98/65/93/562986593.db2.gz AKDXAJRUBSRQIE-UHFFFAOYSA-N 0 0 439.924 4.184 1 0 IIAFRN O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccccc2)CC1 ZINC000013529339 562991936 /nfs/dbraw/zinc/99/19/36/562991936.db2.gz YTIVERZTNMKBOY-RUZDIDTESA-N 0 0 444.575 4.064 1 0 IIAFRN COc1ccc(-c2cc(-c3cccnc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1 ZINC000013581328 562994589 /nfs/dbraw/zinc/99/45/89/562994589.db2.gz GSQPAWWGCMVJAH-UHFFFAOYSA-N 0 0 433.485 4.448 1 0 IIAFRN CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCCCCO)[nH]c(=O)c12 ZINC000013585146 562995009 /nfs/dbraw/zinc/99/50/09/562995009.db2.gz OSWDFQBJRVTQEW-UHFFFAOYSA-N 0 0 447.775 4.496 1 0 IIAFRN O=C(CC[C@@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1)NCc1ccc(F)c(F)c1 ZINC000013594120 562996572 /nfs/dbraw/zinc/99/65/72/562996572.db2.gz GETVXSKGUFBOGE-INIZCTEOSA-N 0 0 425.479 4.395 3 0 IIAFRN COc1ccc(C(=O)NC/C=C/CN2CCN(c3cccc(Cl)c3Cl)CC2)cc1 ZINC000013608790 562997580 /nfs/dbraw/zinc/99/75/80/562997580.db2.gz KQBYIQCEQDXZFW-NSCUHMNNSA-N 0 0 434.367 4.110 1 0 IIAFRN COc1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(F)c2)cn1 ZINC000013679743 563000811 /nfs/dbraw/zinc/00/08/11/563000811.db2.gz LUVBXQXGHNHXKY-UHFFFAOYSA-N 0 0 432.810 4.270 1 0 IIAFRN CCCCn1nc(C)c(C(=O)OC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013761002 563005033 /nfs/dbraw/zinc/00/50/33/563005033.db2.gz QAWLNXULQSSEGC-UHFFFAOYSA-N 0 0 430.512 4.216 1 0 IIAFRN NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1 ZINC000013761813 563005274 /nfs/dbraw/zinc/00/52/74/563005274.db2.gz DVNKXAKWCCJBOO-UHFFFAOYSA-N 0 0 435.349 4.224 1 0 IIAFRN CC[C@@H](COC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br ZINC000013794778 563007124 /nfs/dbraw/zinc/00/71/24/563007124.db2.gz ZHUNFLIPSWZNCN-AWEZNQCLSA-N 0 0 433.354 4.242 1 0 IIAFRN COc1cccc2c(C(=O)N[C@@H]3CC(C)(C)CCC3(C)C)cn(CCN3CCOCC3)c21 ZINC000013817356 563009523 /nfs/dbraw/zinc/00/95/23/563009523.db2.gz NGZFHFGSCIGBSV-JOCHJYFZSA-N 0 0 441.616 4.317 1 0 IIAFRN COc1ccc([C@@H]2C=CCN(C(=O)C3CCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018178714 563022239 /nfs/dbraw/zinc/02/22/39/563022239.db2.gz ZTCYQUWMIHXYDP-DEOSSOPVSA-N 0 0 436.527 4.493 3 0 IIAFRN CCN(CCn1cccn1)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn21 ZINC000023144549 563027101 /nfs/dbraw/zinc/02/71/01/563027101.db2.gz OLQHSRPIFJCYPF-UHFFFAOYSA-N 0 0 442.995 4.113 3 0 IIAFRN CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O)CC(=O)OC)[C@H]21 ZINC000026383566 563031438 /nfs/dbraw/zinc/03/14/38/563031438.db2.gz TYBWDBSIVBOJJP-NWGHMTJASA-N 0 0 436.589 4.092 1 0 IIAFRN COc1ccc(CNc2nc(N(C)C[C@H](O)c3ccccc3)nc3c2ncn3C(C)C)cc1 ZINC000026468740 563032007 /nfs/dbraw/zinc/03/20/07/563032007.db2.gz QQHWRZZTULBEDE-NRFANRHFSA-N 0 0 446.555 4.198 1 0 IIAFRN Cc1ccc2c(c1)CSc1c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2 ZINC000026672692 563035380 /nfs/dbraw/zinc/03/53/80/563035380.db2.gz XTDMKGFJRUDIKB-UHFFFAOYSA-N 0 0 425.457 4.120 1 0 IIAFRN CCCc1c(C(=O)OC)c(C(=O)OC)cc2c1C(=O)C[C@H]1[C@@](C)(C(=O)OC)CCC[C@]21C ZINC000027524578 563043059 /nfs/dbraw/zinc/04/30/59/563043059.db2.gz FMKDHUMNBYZVHN-XYHYBEPMSA-N 0 0 444.524 4.036 1 0 IIAFRN CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1N1N=CC=CN1Cc1ccccc1 ZINC000027861436 563047486 /nfs/dbraw/zinc/04/74/86/563047486.db2.gz GCHYFMVNYYJRBS-JOCHJYFZSA-N 0 0 431.540 4.103 1 0 IIAFRN CC(C)(C)NC(=O)O[C@@H](CCN1CCN(c2ccccc2)CC1)C(=O)c1ccc(F)cc1 ZINC000027884360 563047868 /nfs/dbraw/zinc/04/78/68/563047868.db2.gz SSRDZEGALCDRTC-QFIPXVFZSA-N 0 0 441.547 4.114 1 0 IIAFRN O=C(Oc1cccnc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027991476 563048993 /nfs/dbraw/zinc/04/89/93/563048993.db2.gz PAFGFQNQBKRIDU-HSZRJFAPSA-N 0 0 434.927 4.135 1 0 IIAFRN CCOc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1 ZINC000028355397 563053368 /nfs/dbraw/zinc/05/33/68/563053368.db2.gz CVIJZEVETKAYCF-UHFFFAOYSA-N 0 0 439.512 4.101 1 0 IIAFRN COc1ccc(-c2nc3c(c(=O)[nH]2)[C@@H]2CCN(C(=O)OCc4ccccc4)C[C@H]2S3)cc1 ZINC000028524620 563056494 /nfs/dbraw/zinc/05/64/94/563056494.db2.gz ZGDNQJMTZNTERR-RTBURBONSA-N 0 0 449.532 4.046 1 0 IIAFRN COc1ccc(-c2nc3c(c(=O)[nH]2)[C@H]2CCN(C(=O)OCc4ccccc4)C[C@H]2S3)cc1 ZINC000028524621 563056550 /nfs/dbraw/zinc/05/65/50/563056550.db2.gz ZGDNQJMTZNTERR-RBUKOAKNSA-N 0 0 449.532 4.046 1 0 IIAFRN COc1cc(Nc2n[nH]c(-c3cccnc3Nc3cc(OC)cc(OC)c3)n2)cc(OC)c1 ZINC000028529891 563057459 /nfs/dbraw/zinc/05/74/59/563057459.db2.gz RJDYHIWUXLTROP-UHFFFAOYSA-N 0 0 448.483 4.388 1 0 IIAFRN CN1C(=O)CSc2ccc([C@H](Cn3ccnc3)OC(=O)c3ccc(Cl)cc3)cc21 ZINC000028530521 563057558 /nfs/dbraw/zinc/05/75/58/563057558.db2.gz KAVVAOMJOKJIGQ-SFHVURJKSA-N 0 0 427.913 4.203 1 0 IIAFRN COc1ccc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCCO4)o2)cc1 ZINC000028570142 563058983 /nfs/dbraw/zinc/05/89/83/563058983.db2.gz AQAFHJZFWGKCJB-UHFFFAOYSA-N 0 0 431.452 4.267 1 0 IIAFRN CC(=O)c1cc(Cl)c(Cl)cc1OC[C@@H](O)CN1CCN(c2ccccc2C)CC1 ZINC000028636202 563059848 /nfs/dbraw/zinc/05/98/48/563059848.db2.gz RXCACFKQTYARPO-KRWDZBQOSA-N 0 0 437.367 4.066 1 0 IIAFRN COc1ccc(CCCN2C=CC=C3C2=Nc2ccc(Cl)cc2S(=O)(=O)N3C)cc1 ZINC000028638240 563059983 /nfs/dbraw/zinc/05/99/83/563059983.db2.gz OQKABLKSRSIQAF-UHFFFAOYSA-N 0 0 443.956 4.359 1 0 IIAFRN C[C@H](OC(=O)Nc1ccccc1)C(=O)N[C@@H]1c2ccccc2-c2ccccc2N(C)C1=O ZINC000028824870 563066109 /nfs/dbraw/zinc/06/61/09/563066109.db2.gz XVAVMJOGVXZLFO-KSFYIVLOSA-N 0 0 429.476 4.125 1 0 IIAFRN Cn1ncc(NCCc2ccc3c(c2)OCO3)c1C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000028889810 563068305 /nfs/dbraw/zinc/06/83/05/563068305.db2.gz USCADKPEUOMTCP-UHFFFAOYSA-N 0 0 432.402 4.075 1 0 IIAFRN C[C@H](CNc1cccc(-c2nc(C(=O)[O-])cs2)c1)[NH2+]C[C@H](O)c1cccc(Cl)c1 ZINC000028948439 563069346 /nfs/dbraw/zinc/06/93/46/563069346.db2.gz NWBXUUAZRNWGJE-YJYMSZOUSA-N 0 0 431.945 4.285 1 0 IIAFRN COC(=O)n1c(-c2ccc3c(c2)C[C@H](NS(=O)(=O)c2ccccc2)C3)cc2ccccc21 ZINC000028949480 563069376 /nfs/dbraw/zinc/06/93/76/563069376.db2.gz SHUFLHYMWNTOCX-OAQYLSRUSA-N 0 0 446.528 4.369 1 0 IIAFRN O=C1NCCCC[C@H]1N(CCCCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000028957781 563070525 /nfs/dbraw/zinc/07/05/25/563070525.db2.gz MJSGRWNRSSPMPH-OAQYLSRUSA-N 0 0 434.989 4.022 1 0 IIAFRN Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c21 ZINC000029129008 563075282 /nfs/dbraw/zinc/07/52/82/563075282.db2.gz XFTFQOAUKKRYKT-UHFFFAOYSA-N 0 0 443.488 4.335 1 0 IIAFRN O=C1O[C@H]([C@H](O)COc2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 ZINC000029129150 563075424 /nfs/dbraw/zinc/07/54/24/563075424.db2.gz AQIDGMGSFKGMKC-YPAWHYETSA-N 0 0 427.403 4.177 1 0 IIAFRN COc1ccc(OC[C@@H](O)[C@H]2OC(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000029130262 563075516 /nfs/dbraw/zinc/07/55/16/563075516.db2.gz SSMVVQCTDRZYPH-DNVJHFABSA-N 0 0 439.439 4.046 1 0 IIAFRN O=C([O-])COc1ccc(Nc2ccc(CC[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2)cc1 ZINC000029131713 563075659 /nfs/dbraw/zinc/07/56/59/563075659.db2.gz MMVLFLMDZXLYHZ-QHCPKHFHSA-N 0 0 440.927 4.413 1 0 IIAFRN CS(=O)(=O)c1ccc(-c2nc(NCc3cc(F)cc(F)c3)cc(C(F)(F)F)n2)cc1 ZINC000029132385 563075790 /nfs/dbraw/zinc/07/57/90/563075790.db2.gz XFPXXROUHYJETB-UHFFFAOYSA-N 0 0 443.397 4.456 1 0 IIAFRN CC[C@@H](OC(C)=O)c1nc2c(cccc2C(F)(F)F)c(O)c1C(=O)Nc1nccs1 ZINC000029247141 563077200 /nfs/dbraw/zinc/07/72/00/563077200.db2.gz FBNSTPRHSJRFRM-GFCCVEGCSA-N 0 0 439.415 4.270 1 0 IIAFRN O=C(c1ccccc1)N1N=C2/C(=C/c3ccccc3)CS(=O)(=O)C[C@@H]2[C@@H]1c1ccccc1 ZINC000029306604 563077334 /nfs/dbraw/zinc/07/73/34/563077334.db2.gz SCHRIFNYOTXTFU-VGXZHAQISA-N 0 0 442.540 4.368 1 0 IIAFRN CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)N(c3ccccc3F)C2)cc1 ZINC000029417426 563080154 /nfs/dbraw/zinc/08/01/54/563080154.db2.gz XIPWEBQITIJTCZ-UHFFFAOYSA-N 0 0 425.456 4.326 1 0 IIAFRN Cc1ccc(S(=O)(=O)N(C[C@@H](O)COc2ccccc2)c2ccccc2Cl)cc1 ZINC000031908933 563083841 /nfs/dbraw/zinc/08/38/41/563083841.db2.gz SLIQEEZJFALXJB-GOSISDBHSA-N 0 0 431.941 4.284 1 0 IIAFRN CCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1C ZINC000034047192 563085333 /nfs/dbraw/zinc/08/53/33/563085333.db2.gz MBSHGFWRDZJDMZ-UHFFFAOYSA-N 0 0 432.208 4.303 1 0 IIAFRN O=C([C@@H]1CC(=O)N(C2CCCCC2)C1)N1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000035015276 563088893 /nfs/dbraw/zinc/08/88/93/563088893.db2.gz FKGIOHPOLSTVMZ-HXUWFJFHSA-N 0 0 443.591 4.082 1 0 IIAFRN Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccccc2Br)c(C)c1 ZINC000036152466 563091417 /nfs/dbraw/zinc/09/14/17/563091417.db2.gz BNQFYHDARDCMSK-UHFFFAOYSA-N 0 0 432.347 4.081 1 0 IIAFRN COc1cc2cc(CCCOC(=O)c3cccc(Br)c3)oc(=O)c2cc1OC ZINC000036388701 563094863 /nfs/dbraw/zinc/09/48/63/563094863.db2.gz ONOXGDIJUSGLSP-UHFFFAOYSA-N 0 0 447.281 4.362 3 0 IIAFRN COC(=O)[C@@H](Oc1ccc(F)cc1)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000039242733 563098978 /nfs/dbraw/zinc/09/89/78/563098978.db2.gz DMEQMTJESXYXBX-NRFANRHFSA-N 0 0 430.453 4.315 1 0 IIAFRN Cc1ccc(NC(=O)CSc2nnc(-c3cc(F)c(Cl)cc3Cl)n2N)cc1 ZINC000040393851 563100278 /nfs/dbraw/zinc/10/02/78/563100278.db2.gz RGFYQYJNFVRADW-UHFFFAOYSA-N 0 0 426.304 4.144 1 0 IIAFRN CCCC[C@H](CC)C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1 ZINC000040393708 563100280 /nfs/dbraw/zinc/10/02/80/563100280.db2.gz APENDEQPOLZBTG-UKIQDEFRSA-N 0 0 444.446 4.406 1 0 IIAFRN COc1cc2ncn(-c3cc(OCc4ccccc4Cl)c(C(N)=O)s3)c2cc1OC ZINC000040407002 563101433 /nfs/dbraw/zinc/10/14/33/563101433.db2.gz WRWFZZDBIJLBIJ-UHFFFAOYSA-N 0 0 443.912 4.436 1 0 IIAFRN Cc1cc(C)cc([C@@H]2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C(C)Nc3ccnn32)c1 ZINC000040412520 563101854 /nfs/dbraw/zinc/10/18/54/563101854.db2.gz PXJHDIZWNBCWNO-RUZDIDTESA-N 0 0 445.542 4.277 1 0 IIAFRN CC1=C(S[C@@H]2CCOC2=O)[C@@]2(C)C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]2C1 ZINC000040511527 563104406 /nfs/dbraw/zinc/10/44/06/563104406.db2.gz JBNWTNXLSLDHLW-UODVBWDXSA-N 0 0 432.557 4.290 1 0 IIAFRN CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4ccccc4)s3)c2)CC1 ZINC000040566930 563104980 /nfs/dbraw/zinc/10/49/80/563104980.db2.gz RYEPBHDKDSDCQV-UHFFFAOYSA-N 0 0 438.578 4.342 1 0 IIAFRN COc1ccc(S(=O)(=O)N2CCc3cccc(NC(=O)N(C)c4ccccc4)c32)cc1 ZINC000040764324 563106562 /nfs/dbraw/zinc/10/65/62/563106562.db2.gz LQRQOMAGHRAXQF-UHFFFAOYSA-N 0 0 437.521 4.115 1 0 IIAFRN CCCO[C@@]1(c2ccccc2)c2ccccc2C(=O)N1[C@H](C(=O)OC)c1ccc(O)cc1 ZINC000040828314 563107059 /nfs/dbraw/zinc/10/70/59/563107059.db2.gz OGDYFIRSVNXBOB-OZXSUGGESA-N 0 0 431.488 4.390 1 0 IIAFRN CC[C@H](C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1)c1ccccc1 ZINC000040891639 563109887 /nfs/dbraw/zinc/10/98/87/563109887.db2.gz ARELVAWNSSZOMT-IDMHFEHQSA-N 0 0 432.875 4.278 1 0 IIAFRN O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(C(F)(F)F)cc3)c(=O)n21)N1CCCC1 ZINC000040917784 563111587 /nfs/dbraw/zinc/11/15/87/563111587.db2.gz GYILBTFAJNVMHI-KRWDZBQOSA-N 0 0 440.849 4.209 1 0 IIAFRN COC(=O)c1cnn2c1nccc2-c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000043010444 563116490 /nfs/dbraw/zinc/11/64/90/563116490.db2.gz APAVJWIMYUTAQK-UHFFFAOYSA-N 0 0 440.381 4.454 1 0 IIAFRN COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCCCCCO)c2c1 ZINC000043016197 563116863 /nfs/dbraw/zinc/11/68/63/563116863.db2.gz KREHXAPBHXTACZ-UHFFFAOYSA-N 0 0 441.524 4.459 1 0 IIAFRN COc1cccc(Nc2c(C(N)=O)cnc3ccc(-c4ccc([S@](C)=O)cc4)cc32)c1 ZINC000045186863 563122799 /nfs/dbraw/zinc/12/27/99/563122799.db2.gz KUTJSXALNHHPCB-WJOKGBTCSA-N 0 0 431.517 4.490 1 0 IIAFRN CN(Cc1nc2ccccc2n1CCCNC(=O)C(F)(F)F)[C@@H]1CCCc2cccnc21 ZINC000045257091 563127431 /nfs/dbraw/zinc/12/74/31/563127431.db2.gz QEAUGYCQBOQSEI-LJQANCHMSA-N 0 0 445.489 4.009 1 0 IIAFRN C[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O ZINC000045258689 563127516 /nfs/dbraw/zinc/12/75/16/563127516.db2.gz QLWZPHPMHRLSDU-NLFFAJNJSA-N 0 0 441.527 4.446 1 0 IIAFRN C[C@@H]1c2c[nH]nc2-c2ccc(OC(=O)N(C)C)cc2N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000045283630 563127892 /nfs/dbraw/zinc/12/78/92/563127892.db2.gz HTTOXZJKANWEOE-GFCCVEGCSA-N 0 0 446.916 4.060 1 0 IIAFRN COc1cc2nccc(OC(=O)c3ccc(I)cc3)c2c(OC)c1 ZINC000045261999 563127927 /nfs/dbraw/zinc/12/79/27/563127927.db2.gz PNRMNXVQGKAOEY-UHFFFAOYSA-N 0 0 435.217 4.076 1 0 IIAFRN CCCC[C@H](CC)C(=O)N1CCN([C@@H](C)c2nc3ccc(Cl)cc3c(=O)n2C)CC1 ZINC000045321536 563130297 /nfs/dbraw/zinc/13/02/97/563130297.db2.gz GGOJTAPOSUXQOC-IRXDYDNUSA-N 0 0 432.996 4.009 1 0 IIAFRN COc1ccc(-c2noc(NC(C)=O)c2-c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000045348072 563131965 /nfs/dbraw/zinc/13/19/65/563131965.db2.gz IVOWPDZBBXJDCC-UHFFFAOYSA-N 0 0 428.441 4.010 1 0 IIAFRN O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c32)cc1 ZINC000045496552 563134484 /nfs/dbraw/zinc/13/44/84/563134484.db2.gz VRQFFACDPWVTIK-UHFFFAOYSA-N 0 0 444.369 4.123 1 0 IIAFRN COc1c(O)cc2c(c1OC)-c1c(cc(O)c(OC)c1OC)[C@H](OC(C)=O)[C@@H](C)[C@@H](C)C2 ZINC000049783667 563139617 /nfs/dbraw/zinc/13/96/17/563139617.db2.gz NUGNMKCLSNSPDK-JOOBJXAISA-N 0 0 446.496 4.232 1 0 IIAFRN Cc1ccc(Cn2ccc3c2-c2[nH]c(=O)c(S(=O)(=O)c4ccccc4)cc2CC3)cc1 ZINC000053297200 563141915 /nfs/dbraw/zinc/14/19/15/563141915.db2.gz MTCZBUMWABMOEU-UHFFFAOYSA-N 0 0 430.529 4.132 1 0 IIAFRN CCCOc1ccc(F)cc1-c1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)n[nH]1 ZINC000061895642 563147182 /nfs/dbraw/zinc/14/71/82/563147182.db2.gz QLDSQHCKKIFREY-UHFFFAOYSA-N 0 0 429.448 4.283 3 0 IIAFRN O=C(c1cccs1)N1C[C@@H](n2cc(C3CC3)nn2)[C@H](O)C[C@@H]1c1ccc(Cl)cc1 ZINC000061923026 563149497 /nfs/dbraw/zinc/14/94/97/563149497.db2.gz XLYIKTKCRAYHBJ-GUDVDZBRSA-N 0 0 428.945 4.060 3 0 IIAFRN C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 ZINC000061926953 563150044 /nfs/dbraw/zinc/15/00/44/563150044.db2.gz IYNVPFFWNWMLTC-QHCPKHFHSA-N 0 0 440.927 4.163 3 0 IIAFRN COc1ccc2nc3n(c(=O)c2c1)-c1ccc(Cl)cc1C(=O)N[C@H]3Cc1ccccc1 ZINC000061948318 563151546 /nfs/dbraw/zinc/15/15/46/563151546.db2.gz GNBDDYTVUFSVHH-FQEVSTJZSA-N 0 0 431.879 4.075 3 0 IIAFRN Cc1ccc2nc3n(c(=O)c2c1)-c1cc(Cl)ccc1C(=O)N[C@@H]3Cc1ccc(O)cc1 ZINC000061949261 563151724 /nfs/dbraw/zinc/15/17/24/563151724.db2.gz HACXXUOAKOUNSO-HXUWFJFHSA-N 0 0 431.879 4.080 3 0 IIAFRN COc1ccc(CC(=O)N[C@@H]2c3cc(OC)c(OC)cc3C[C@H]2OCc2ccccc2)cc1 ZINC000061959094 563151989 /nfs/dbraw/zinc/15/19/89/563151989.db2.gz OIMDKCGYBGLVMB-XNMGPUDCSA-N 0 0 447.531 4.254 3 0 IIAFRN COc1cc2c(cc1OC)[C@@H](NC(=O)COc1ccccc1)[C@H](OCc1ccccc1)C2 ZINC000061959109 563152009 /nfs/dbraw/zinc/15/20/09/563152009.db2.gz VNUDRZDMTNUIFY-AOYPEHQESA-N 0 0 433.504 4.082 3 0 IIAFRN Cc1cn2c(nc(-c3ccc(F)cc3F)c2-c2ccnc(NCC(C)(C)CO)n2)c(C)n1 ZINC000063540197 563152428 /nfs/dbraw/zinc/15/24/28/563152428.db2.gz WIHAOLDOGQOGIU-UHFFFAOYSA-N 0 0 438.482 4.179 1 0 IIAFRN COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F ZINC000064415760 563152884 /nfs/dbraw/zinc/15/28/84/563152884.db2.gz YXQHFQSWIAZVFJ-HXUWFJFHSA-N 0 0 426.410 4.153 1 0 IIAFRN O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2ccncc2)nn1Cc1ccccc1 ZINC000064448646 563153393 /nfs/dbraw/zinc/15/33/93/563153393.db2.gz CIPQSILBAUCAIX-UHFFFAOYSA-N 0 0 430.471 4.217 1 0 IIAFRN COc1cccc(CC(=O)NCc2ccc(-c3nc(C(=O)N4CCCCC4)cs3)cc2)c1 ZINC000064453672 563153570 /nfs/dbraw/zinc/15/35/70/563153570.db2.gz YTSDAMDRIKMHCS-UHFFFAOYSA-N 0 0 449.576 4.304 1 0 IIAFRN O=c1c2ccccc2c(Cc2nnc(-c3ccsc3)o2)nn1Cc1cnc(Cl)s1 ZINC000064453886 563153577 /nfs/dbraw/zinc/15/35/77/563153577.db2.gz ZMQXEKQOLOXFBH-UHFFFAOYSA-N 0 0 441.925 4.257 1 0 IIAFRN CC(=O)N1N=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000066262335 563160773 /nfs/dbraw/zinc/16/07/73/563160773.db2.gz XJPBVDOVGVBALQ-RUZDIDTESA-N 0 0 448.544 4.367 1 0 IIAFRN O=S(=O)(c1cccc(F)c1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1 ZINC000071296590 563161825 /nfs/dbraw/zinc/16/18/25/563161825.db2.gz ZBAPMIJXFBFWRI-UHFFFAOYSA-N 0 0 446.935 4.201 1 0 IIAFRN Cc1oc(=O)oc1COC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 ZINC000072113208 563163531 /nfs/dbraw/zinc/16/35/31/563163531.db2.gz ZEABUEMUPVIDPI-UHFFFAOYSA-N 0 0 430.840 4.326 1 0 IIAFRN CSC[C@@H]1CN(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(Br)cc1 ZINC000072137926 563164250 /nfs/dbraw/zinc/16/42/50/563164250.db2.gz UYHYMTHOMHISPK-KSSFIOAISA-N 0 0 433.371 4.420 1 0 IIAFRN COc1cc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(F)cc2)cc(OC)c1 ZINC000072139622 563164413 /nfs/dbraw/zinc/16/44/13/563164413.db2.gz JOZATRRFDCDIDP-UHFFFAOYSA-N 0 0 439.468 4.363 1 0 IIAFRN O=C(c1ccc(Br)cc1)N1CC[C@H](c2ccccc2)[C@H]1C(=O)N1CCCCC1 ZINC000072175996 563165503 /nfs/dbraw/zinc/16/55/03/563165503.db2.gz HRFDDWAJISMQHN-RTWAWAEBSA-N 0 0 441.369 4.460 1 0 IIAFRN O=C(c1ccc(Br)cc1)N1CC[C@@H](c2ccccc2)[C@H]1C(=O)N1CCCCC1 ZINC000072175995 563165516 /nfs/dbraw/zinc/16/55/16/563165516.db2.gz HRFDDWAJISMQHN-SFTDATJTSA-N 0 0 441.369 4.460 1 0 IIAFRN COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(F)cc3)[C@@H](c3ccncc3)[C@H]1C2 ZINC000072176941 563165756 /nfs/dbraw/zinc/16/57/56/563165756.db2.gz XRHIPCLSSPRMOI-CVDCTZTESA-N 0 0 432.455 4.403 1 0 IIAFRN Fc1cccc(-c2cc3nc(-c4ccccc4)cc(NCCCN4CCOCC4)n3n2)c1 ZINC000072182703 563167486 /nfs/dbraw/zinc/16/74/86/563167486.db2.gz ASDDRENGWBOROR-UHFFFAOYSA-N 0 0 431.515 4.337 1 0 IIAFRN COc1cc(CNCc2coc(-c3ccccc3Br)n2)cc(OC)c1OC ZINC000072182634 563167522 /nfs/dbraw/zinc/16/75/22/563167522.db2.gz CNJTUZMOFACGKB-UHFFFAOYSA-N 0 0 433.302 4.420 1 0 IIAFRN Cc1c(F)cc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2ncccc2n1-c1ccccc1 ZINC000072183537 563167585 /nfs/dbraw/zinc/16/75/85/563167585.db2.gz LIMOPKQJPURYKV-UHFFFAOYSA-N 0 0 448.473 4.450 1 0 IIAFRN CCCN(CCC)C(=O)Cn1c2nc3ccccc3c(C)c2c(=O)n1-c1ccc(F)cc1 ZINC000073160353 563169349 /nfs/dbraw/zinc/16/93/49/563169349.db2.gz ZUXCLQMVRWSWCK-UHFFFAOYSA-N 0 0 434.515 4.437 1 0 IIAFRN Cc1c(NCc2nnc(Nc3ccc(F)c(Cl)c3)o2)c(=O)n(-c2ccccc2)n1C ZINC000073221002 563170540 /nfs/dbraw/zinc/17/05/40/563170540.db2.gz LUJZPOPUJGFUFZ-UHFFFAOYSA-N 0 0 428.855 4.016 1 0 IIAFRN O=C1Cc2cccc(Oc3ccc(Nc4ncnc5ccn(CCO)c54)cc3Cl)c2N1 ZINC000084669888 563175114 /nfs/dbraw/zinc/17/51/14/563175114.db2.gz HGQXZYPOEYQQSH-UHFFFAOYSA-N 0 0 435.871 4.108 1 0 IIAFRN COC(=O)Oc1c(OC)cc2ccnc3c2c1-c1c(cc(OC)c(OC)c1OC)CC3 ZINC000084670518 563175231 /nfs/dbraw/zinc/17/52/31/563175231.db2.gz HPLBBICZMWSPNY-UHFFFAOYSA-N 0 0 425.437 4.180 1 0 IIAFRN COc1ccc(/C=C(/[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)[N+](=O)[O-])cc1 ZINC000084670633 563175251 /nfs/dbraw/zinc/17/52/51/563175251.db2.gz HOBARODXGCPIQP-YTMAHBJJSA-N 0 0 438.505 4.341 1 0 IIAFRN COc1cc2cc(NC(C)=O)c(=O)oc2cc1OCC(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000084671908 563175362 /nfs/dbraw/zinc/17/53/62/563175362.db2.gz COCQHNRSWGCFTJ-UHFFFAOYSA-N 0 0 438.480 4.075 1 0 IIAFRN O=C(NN1C(=O)CS[C@@H]1c1ccccc1Cl)c1cc(-c2ccc(Cl)cc2)n[nH]1 ZINC000084690116 563176336 /nfs/dbraw/zinc/17/63/36/563176336.db2.gz BSADIEYFXYIFGY-LJQANCHMSA-N 0 0 433.320 4.303 1 0 IIAFRN C=Cc1ccccc1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 ZINC000084690987 563176513 /nfs/dbraw/zinc/17/65/13/563176513.db2.gz FSWKLTGBLZQIMW-UHFFFAOYSA-N 0 0 435.427 4.167 1 0 IIAFRN O[C@H](CSc1nnnn1-c1ccccc1)Cn1c(-c2ccccc2)cc2ccccc21 ZINC000084728364 563178314 /nfs/dbraw/zinc/17/83/14/563178314.db2.gz WBRYOTDYDXBOSP-NRFANRHFSA-N 0 0 427.533 4.437 1 0 IIAFRN C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1cc(F)ccc1C(N)=O ZINC000095563155 563182851 /nfs/dbraw/zinc/18/28/51/563182851.db2.gz GPUXTAWXWZICAT-UIOOFZCWSA-N 0 0 449.501 4.353 1 0 IIAFRN FC(F)(F)c1cnc(N2CCN(C(=S)Nc3cc(Cl)ccn3)CC2)c(Cl)c1 ZINC000095565116 563183257 /nfs/dbraw/zinc/18/32/57/563183257.db2.gz NWPJMHWUQPITHE-UHFFFAOYSA-N 0 0 436.290 4.321 1 0 IIAFRN COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N(P(=O)(OC)OC)[C@@H]1c1ccccc1 ZINC000095570429 563184301 /nfs/dbraw/zinc/18/43/01/563184301.db2.gz ZYVBRTGBUGPBLL-TZIWHRDSSA-N 0 0 449.465 4.373 1 0 IIAFRN CCOC(=O)[C@]12Cc3ccccc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(OC)ccc12 ZINC000095570939 563184427 /nfs/dbraw/zinc/18/44/27/563184427.db2.gz WVPXGMOKFQBMSS-SQHAQQRYSA-N 0 0 427.500 4.450 3 0 IIAFRN O=C(NC1CCCCC1)[C@@H]1c2ccccc2OCC(=O)N1CCc1c[nH]c2ccccc12 ZINC000095601971 563193018 /nfs/dbraw/zinc/19/30/18/563193018.db2.gz JDQQPJZUTXOWAP-VWLOTQADSA-N 0 0 431.536 4.122 3 0 IIAFRN Cc1cc(-c2nccnc2OC2CCN(C(=O)c3nccc4ccccc43)CC2)ccn1 ZINC000096168936 563195377 /nfs/dbraw/zinc/19/53/77/563195377.db2.gz DJMTWKSQEPSEKR-UHFFFAOYSA-N 0 0 425.492 4.079 1 0 IIAFRN COc1ncccc1[C@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000096177202 563196430 /nfs/dbraw/zinc/19/64/30/563196430.db2.gz AKXTXVFUHJCOLA-IBGZPJMESA-N 0 0 444.495 4.219 1 0 IIAFRN CCCCc1c(C(=O)NCc2c(C)ncn2C)cnn1-c1ncc(C)c(-c2cccs2)n1 ZINC000096273278 563196864 /nfs/dbraw/zinc/19/68/64/563196864.db2.gz OKTLLGASRZHYJD-UHFFFAOYSA-N 0 0 449.584 4.014 1 0 IIAFRN c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc42)CCC3)cc1 ZINC000096941849 563200425 /nfs/dbraw/zinc/20/04/25/563200425.db2.gz ZWUAJDSOCXSIQN-UHFFFAOYSA-N 0 0 440.547 4.423 1 0 IIAFRN O=C(SCCCc1ccccc1)[C@@H]1[C@@H]2CC[C@@H](C2)N1S(=O)(=O)Cc1ccccc1 ZINC000027300797 581102262 /nfs/dbraw/zinc/10/22/62/581102262.db2.gz UCFLXLDQPRASBY-FSSWDIPSSA-N 0 0 429.607 4.262 1 0 IIAFRN CC(C)=CC[C@H](Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)[C@@H](C)CO ZINC000014711665 291379283 /nfs/dbraw/zinc/37/92/83/291379283.db2.gz ZKKGYEOMZNZTOJ-AQKDONEWSA-N 0 0 442.508 4.359 1 0 biogenic,in-vitro IIAFRN COc1ccc2c(c1)[C@@H](O)[C@@H]([C@@H]1COc3ccc(OC4CCCCC4)cc3[C@@H]1O)CO2 ZINC000085593030 291383625 /nfs/dbraw/zinc/38/36/25/291383625.db2.gz RDIGCDCLWBONMD-WIVXBSKCSA-N 0 0 426.509 4.191 1 0 biogenic,in-vitro IIAFRN Cc1nn(-c2ccc(C)cc2)c2c1c(C)cc(=O)n2CC(=O)N1CCCc2ccccc21 ZINC000008604624 132287040 /nfs/dbraw/zinc/28/70/40/132287040.db2.gz FQTVZIDIKNUVIZ-UHFFFAOYSA-N 0 0 426.520 4.092 1 0 IIAFRN O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCC[C@H](OCc2cccnc2)C1 ZINC000012434898 526605273 /nfs/dbraw/zinc/60/52/73/526605273.db2.gz MOHODDZTLPZKBE-KRWDZBQOSA-N 0 0 445.878 4.263 3 0 IIAFRN O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCN(C(=O)[C@H]2CCCCO2)CC1 ZINC000012075701 527140983 /nfs/dbraw/zinc/14/09/83/527140983.db2.gz TVWIRSDBJDRHJH-JOCHJYFZSA-N 0 0 433.508 4.241 1 0 IIAFRN COc1ccc([C@H]2SCC(=O)N2NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1 ZINC000001863293 562925152 /nfs/dbraw/zinc/92/51/52/562925152.db2.gz PILBBIDXODAQND-NSPYISDASA-N 0 0 441.336 4.075 1 0 IIAFRN O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F ZINC000003031224 562931895 /nfs/dbraw/zinc/93/18/95/562931895.db2.gz UNZNDVIRAKSGIF-UHFFFAOYSA-N 0 0 430.888 4.483 1 0 aggregator IIAFRN CCc1ccc(N(C(=O)c2ccco2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000003648354 562937323 /nfs/dbraw/zinc/93/73/23/562937323.db2.gz LDEPVGXZNMFOMJ-UHFFFAOYSA-N 0 0 448.500 4.087 1 0 IIAFRN C[C@H](NC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000004035537 562941114 /nfs/dbraw/zinc/94/11/14/562941114.db2.gz PRSVSIRKCHKZAT-RNXZQOMOSA-N 0 0 439.629 4.266 3 0 IIAFRN O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc21 ZINC000004035512 562941137 /nfs/dbraw/zinc/94/11/37/562941137.db2.gz ZETDHMBTVUJVTF-KRWDZBQOSA-N 0 0 449.454 4.045 3 0 IIAFRN COC(=O)C1=NN2c3ccccc3CN([C@@H](C)c3ccccc3)C(=O)[C@@H]2[C@H]1c1ccccc1 ZINC000006040254 562946020 /nfs/dbraw/zinc/94/60/20/562946020.db2.gz YIZDAMGHIYYQGL-WYRQLCSISA-N 0 0 439.515 4.291 1 0 IIAFRN CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1 ZINC000008022325 562948917 /nfs/dbraw/zinc/94/89/17/562948917.db2.gz IPVGZWRVEDXRQH-RBBKRZOGSA-N 0 0 434.433 4.249 1 0 IIAFRN COc1cc([C@@H]2CC[C@H](OCCCn3c(C)nc4cnccc43)O2)cc(OC)c1OC ZINC000011687530 562979034 /nfs/dbraw/zinc/97/90/34/562979034.db2.gz VMYSWDNNDBESMT-SIKLNZKXSA-N 0 0 427.501 4.050 1 0 IIAFRN C[C@@H](c1ccon1)N(C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 ZINC000012048779 562980489 /nfs/dbraw/zinc/98/04/89/562980489.db2.gz ORVGDTNWSQWPOP-HNNXBMFYSA-N 0 0 440.507 4.127 1 0 IIAFRN Cc1ccc(N2CCN(C(=O)[C@@H]3CCC(=O)N(Cc4ccc(Cl)cc4)C3)CC2)c(C)c1 ZINC000012308069 562981033 /nfs/dbraw/zinc/98/10/33/562981033.db2.gz PVSFRQQWBIHKMA-OAQYLSRUSA-N 0 0 439.987 4.044 3 0 IIAFRN COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C ZINC000012479682 562982458 /nfs/dbraw/zinc/98/24/58/562982458.db2.gz MKFIPMRFVKFDRX-PKOBYXMFSA-N 0 0 426.513 4.121 3 0 IIAFRN COc1cccc(C[C@@]2(CO)CCCN(Cc3sc(N4CCCC4)nc3Cl)C2)c1 ZINC000012589323 562982816 /nfs/dbraw/zinc/98/28/16/562982816.db2.gz MEMVSHFPBHRFTB-QFIPXVFZSA-N 0 0 436.021 4.223 3 0 IIAFRN O=C(OCCCc1ccc(Cl)cc1)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1 ZINC000013441787 562986386 /nfs/dbraw/zinc/98/63/86/562986386.db2.gz AZDRINAYWJYLCW-NRFANRHFSA-N 0 0 435.973 4.200 1 0 IIAFRN Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(Cc3ccccc3)c2=O)cc1 ZINC000013487669 562989445 /nfs/dbraw/zinc/98/94/45/562989445.db2.gz MJVAKULOJYYPNG-UHFFFAOYSA-N 0 0 430.529 4.338 1 0 IIAFRN Cc1cc(F)ccc1-c1nc2c(ncn2C)c(N(C(N)=O)c2c(F)cc(F)cc2F)n1 ZINC000013488573 562989720 /nfs/dbraw/zinc/98/97/20/562989720.db2.gz KGGLESMVOSVNSU-UHFFFAOYSA-N 0 0 430.365 4.112 1 0 IIAFRN CCCCNC(=O)C1=Cc2ccc(OC)cc2O[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000013553853 562993002 /nfs/dbraw/zinc/99/30/02/562993002.db2.gz OQEXTKJKSKYNPE-QFIPXVFZSA-N 0 0 427.497 4.154 1 0 IIAFRN CC(C)OC(=O)c1cc(CNc2ccccc2)cn1S(=O)(=O)c1cc(Cl)ccc1N ZINC000013558265 562993627 /nfs/dbraw/zinc/99/36/27/562993627.db2.gz LPNZIIYWPPYQJW-UHFFFAOYSA-N 0 0 447.944 4.138 1 0 IIAFRN O=C(C=Cc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000013559271 562993931 /nfs/dbraw/zinc/99/39/31/562993931.db2.gz XPIKKLVXXAZVGN-ITMPFJHPSA-N 0 0 436.467 4.402 1 0 IIAFRN CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3ccccc3)c(F)c2)C(=O)O1 ZINC000013648805 562998791 /nfs/dbraw/zinc/99/87/91/562998791.db2.gz HIZCYYJQUDBHFG-NBPJVQFTSA-N 0 0 433.277 4.180 1 0 IIAFRN Cc1cccc(NC(=O)Nc2ccc(-c3c(CCC(N)=O)sc4ncnc(N)c43)cc2)c1 ZINC000013673648 563000233 /nfs/dbraw/zinc/00/02/33/563000233.db2.gz AOQSEIRRISHVNQ-UHFFFAOYSA-N 0 0 446.536 4.311 1 0 IIAFRN COc1cc(CCC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc(OC)c1OC ZINC000013732222 563001873 /nfs/dbraw/zinc/00/18/73/563001873.db2.gz PBJXKBPXANUXCO-UHFFFAOYSA-N 0 0 448.471 4.002 1 0 IIAFRN CC[C@@H](COC)N(C)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br ZINC000013794784 563007160 /nfs/dbraw/zinc/00/71/60/563007160.db2.gz ITXJKAINERXQNZ-HNNXBMFYSA-N 0 0 447.381 4.266 1 0 IIAFRN CC[C@H](COC)Oc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br ZINC000013794885 563007191 /nfs/dbraw/zinc/00/71/91/563007191.db2.gz OOVBKLLLXXTCAQ-CQSZACIVSA-N 0 0 434.338 4.209 1 0 IIAFRN CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)C(=O)C[C@@H]1SCCO ZINC000013907404 563013949 /nfs/dbraw/zinc/01/39/49/563013949.db2.gz MVJLKROLFXCBIB-AMPFMQODSA-N 0 0 426.619 4.073 1 0 IIAFRN CC[NH+](CC)C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000013986706 563014276 /nfs/dbraw/zinc/01/42/76/563014276.db2.gz GKLFXULRKHHGON-FMIVXFBMSA-N 0 0 442.581 4.419 1 0 IIAFRN Nc1nc(N)c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(COCc2ccccc2)n1 ZINC000014970733 563016578 /nfs/dbraw/zinc/01/65/78/563016578.db2.gz CQMPFWNJLTXKTD-UHFFFAOYSA-N 0 0 439.519 4.206 1 0 IIAFRN O=C(c1ccc(C[S@@](=O)Cc2ccccc2Cl)o1)N1CCN(C2CCCCC2)CC1 ZINC000015943595 563020052 /nfs/dbraw/zinc/02/00/52/563020052.db2.gz QZKUXRNTFWSIDX-SSEXGKCCSA-N 0 0 449.016 4.472 3 0 IIAFRN COc1ccccc1CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(C)cc1 ZINC000015987546 563020685 /nfs/dbraw/zinc/02/06/85/563020685.db2.gz WQOJTAKRWUBJBY-UHFFFAOYSA-N 0 0 428.492 4.474 3 0 IIAFRN COc1ccc([C@@H]2C=CCN(Cc3ccncc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018189021 563022234 /nfs/dbraw/zinc/02/22/34/563022234.db2.gz QOOLCJGHOYZJRW-VWLOTQADSA-N 0 0 431.511 4.371 3 0 IIAFRN CC(=O)SC[C@@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)[C@H](C)c1ccc(F)c(F)c1 ZINC000026023794 563028737 /nfs/dbraw/zinc/02/87/37/563028737.db2.gz IROUSIVZCFBXKC-ZRGWGRIASA-N 0 0 449.519 4.212 1 0 IIAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)[C@@H]1Sc1ccccc1 ZINC000026165438 563029302 /nfs/dbraw/zinc/02/93/02/563029302.db2.gz JHHZKKVMHFMOCZ-UGKGYDQZSA-N 0 0 440.565 4.042 1 0 IIAFRN CCCN(c1ncc(C(=O)OC)c(-c2ccc(OC)cc2OC)n1)C(C1CC1)C1CC1 ZINC000026187721 563029863 /nfs/dbraw/zinc/02/98/63/563029863.db2.gz RUPFUYZKUWMLBT-UHFFFAOYSA-N 0 0 425.529 4.352 1 0 IIAFRN CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1)C(N)=O ZINC000026277471 563030568 /nfs/dbraw/zinc/03/05/68/563030568.db2.gz VRTGZHRDYAGPBI-QDSKXPNFSA-N 0 0 439.600 4.202 1 0 IIAFRN C[C@]1(C(=O)N[C@H]2N=C(c3ccccc3F)c3ccccc3NC2=O)C=Cc2ccccc21 ZINC000026296811 563031041 /nfs/dbraw/zinc/03/10/41/563031041.db2.gz BTVYHNUNRZRDGJ-BVAGGSTKSA-N 0 0 425.463 4.042 1 0 IIAFRN C[C@@]1(C(=O)N[C@H]2N=C(c3ccccc3F)c3ccccc3NC2=O)C=Cc2ccccc21 ZINC000026296806 563031062 /nfs/dbraw/zinc/03/10/62/563031062.db2.gz BTVYHNUNRZRDGJ-ZEQKJWHPSA-N 0 0 425.463 4.042 1 0 IIAFRN Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)COC(C)C)CC3)sc1CCO2 ZINC000026489056 563032467 /nfs/dbraw/zinc/03/24/67/563032467.db2.gz YCHJJXIZNGGVAX-UHFFFAOYSA-N 0 0 429.586 4.129 1 0 IIAFRN O=C(Nc1ccccn1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027331083 563041677 /nfs/dbraw/zinc/04/16/77/563041677.db2.gz OSMCTDZWSBGSAO-HSZRJFAPSA-N 0 0 433.943 4.168 1 0 IIAFRN CS[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C ZINC000027553578 563043542 /nfs/dbraw/zinc/04/35/42/563043542.db2.gz CUNTZNNJKRZTOG-CPYMSOPHSA-N 0 0 440.552 4.126 1 0 IIAFRN Cc1cc(Cl)cc2c(COS(N)(=O)=O)cc(-c3ccc(Br)cc3)nc12 ZINC000027628100 563044732 /nfs/dbraw/zinc/04/47/32/563044732.db2.gz DRDAWQHWJPWHAN-UHFFFAOYSA-N 0 0 441.734 4.346 1 0 IIAFRN CCC(=O)N(c1ccccc1)C1(COC)CCN(Cc2cc(F)cc3c2OCOC3)CC1 ZINC000027984964 563048758 /nfs/dbraw/zinc/04/87/58/563048758.db2.gz WSHLWUWOPZOHMN-UHFFFAOYSA-N 0 0 442.531 4.116 1 0 IIAFRN CC[C@@H](C)[C@@H](NC(=O)n1nnc2ccccc21)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000028116842 563050939 /nfs/dbraw/zinc/05/09/39/563050939.db2.gz OWQMYCARXPIMJN-WZONZLPQSA-N 0 0 441.535 4.310 1 0 IIAFRN O=C(CNC(=O)c1cc2cc(Cl)ccc2[nH]1)N(CCOc1ccccc1)C1CCCC1 ZINC000028123992 563051107 /nfs/dbraw/zinc/05/11/07/563051107.db2.gz MBFRTDULRWUYGX-UHFFFAOYSA-N 0 0 439.943 4.401 1 0 IIAFRN COC(=O)CCc1cnc(C(C)C)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028568026 563058416 /nfs/dbraw/zinc/05/84/16/563058416.db2.gz DGEBBEBLKPMGAN-UHFFFAOYSA-N 0 0 438.368 4.414 1 0 IIAFRN Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2cccc(OC(F)(F)F)c2)o1 ZINC000028571469 563059288 /nfs/dbraw/zinc/05/92/88/563059288.db2.gz BNRFCNNNVLUTOS-UHFFFAOYSA-N 0 0 431.378 4.119 1 0 IIAFRN FC(F)(F)Oc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000028713152 563063044 /nfs/dbraw/zinc/06/30/44/563063044.db2.gz KGGQHXGBKZBFLJ-UHFFFAOYSA-N 0 0 432.406 4.094 1 0 IIAFRN COC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)NC(C)=O ZINC000028823109 563065869 /nfs/dbraw/zinc/06/58/69/563065869.db2.gz HOGYDJCZSZCIJZ-DEOSSOPVSA-N 0 0 449.572 4.398 1 0 IIAFRN C[C@@H](NC(=O)[C@@H](C)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O)c1ccccc1 ZINC000028824882 563066124 /nfs/dbraw/zinc/06/61/24/563066124.db2.gz CDCUNFFVHNXVSW-GGUMNFRJSA-N 0 0 441.531 4.001 1 0 IIAFRN CCCC[C@H](CC)C[NH2+]CCNc1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1OC ZINC000028949318 563069425 /nfs/dbraw/zinc/06/94/25/563069425.db2.gz OJORKNWWENEZBJ-HNNXBMFYSA-N 0 0 447.551 4.400 1 0 IIAFRN CC(=O)N1CCN(Cc2cc(Sc3cnc(Nc4ccccn4)s3)ccc2C)CC1 ZINC000029038340 563071716 /nfs/dbraw/zinc/07/17/16/563071716.db2.gz MHUZXPHMBFANQR-UHFFFAOYSA-N 0 0 439.610 4.405 1 0 IIAFRN O=Cc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 ZINC000029047492 563072728 /nfs/dbraw/zinc/07/27/28/563072728.db2.gz OYLMWOTWWNLJDR-XMMPIXPASA-N 0 0 435.430 4.003 1 0 IIAFRN NC(=O)c1ccc(CNc2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)s2)cc1 ZINC000029127194 563074852 /nfs/dbraw/zinc/07/48/52/563074852.db2.gz MJLBEYREGXNDQU-UHFFFAOYSA-N 0 0 430.489 4.312 1 0 IIAFRN CCCC1=NC2(CCSCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000029314845 563077582 /nfs/dbraw/zinc/07/75/82/563077582.db2.gz QRRBUEQLWDWBFT-UHFFFAOYSA-N 0 0 446.580 4.340 1 0 IIAFRN COC(=O)c1ccsc1N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 ZINC000029568853 563082824 /nfs/dbraw/zinc/08/28/24/563082824.db2.gz HILOWXKTDNFWGP-CYBMUJFWSA-N 0 0 435.505 4.049 1 0 IIAFRN CSc1nc2c(C)cc(Cc3ccccc3)cn2c(=N)c1S(=O)(=O)c1ccccc1 ZINC000034207679 563085886 /nfs/dbraw/zinc/08/58/86/563085886.db2.gz JVCGHWFUCDTCHZ-UHFFFAOYSA-N 0 0 435.574 4.268 1 0 IIAFRN O=C(c1ccc(Br)o1)N1CCCC[C@@H]1c1nnn(-c2cccc(Cl)c2)n1 ZINC000034999124 563088705 /nfs/dbraw/zinc/08/87/05/563088705.db2.gz DXELGXFXHMQBIZ-CYBMUJFWSA-N 0 0 436.697 4.039 1 0 IIAFRN CC(=O)N1CCc2cccc(NC(=O)C3CCN(c4cccc(C(F)(F)F)c4)CC3)c21 ZINC000035827414 563090047 /nfs/dbraw/zinc/09/00/47/563090047.db2.gz AXFOAOQEXCRCKM-UHFFFAOYSA-N 0 0 431.458 4.470 1 0 IIAFRN COc1ccc(Cl)c(C2=Cc3cnc(Nc4ccc(F)cc4)nc3N3CCC(=O)N23)c1 ZINC000036187656 563091839 /nfs/dbraw/zinc/09/18/39/563091839.db2.gz JSBLXSLYBHZFGQ-UHFFFAOYSA-N 0 0 437.862 4.487 1 0 IIAFRN COc1cccc(S(=O)(=O)n2c3ccccc3c3c2CCN(Cc2ccccc2)CC3)c1 ZINC000040410636 563101721 /nfs/dbraw/zinc/10/17/21/563101721.db2.gz ZYVDXERBKRTATC-UHFFFAOYSA-N 0 0 446.572 4.488 1 0 IIAFRN CCOC(=O)c1oc2c(c1C)C(=O)C[C@@H](CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2 ZINC000040430932 563103495 /nfs/dbraw/zinc/10/34/95/563103495.db2.gz AKMIHZSKBZGYES-MRXNPFEDSA-N 0 0 441.499 4.244 1 0 IIAFRN CCOC(=O)C(=O)Nc1nc(-c2ccc3c(c2)N(C(C)=O)c2ccccc2S3)cs1 ZINC000040466998 563103993 /nfs/dbraw/zinc/10/39/93/563103993.db2.gz QNOGCLFIMZTVMT-UHFFFAOYSA-N 0 0 439.518 4.461 1 0 IIAFRN COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5[nH]ccc5c4)CC3)nc(N)n2)cc1 ZINC000040860624 563107983 /nfs/dbraw/zinc/10/79/83/563107983.db2.gz YYYHFBBYJQMTPJ-UHFFFAOYSA-N 0 0 441.535 4.159 1 0 IIAFRN Cc1ccc([C@@H]2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C(C)Nc3ccnn32)s1 ZINC000040936677 563112835 /nfs/dbraw/zinc/11/28/35/563112835.db2.gz AHKOOWLZQUXBJC-JOCHJYFZSA-N 0 0 437.544 4.030 1 0 IIAFRN COc1cc(OC)cc([C@@H]2C3=C(Nc4cc5c(cc42)OCO5)[C@@](C)(CC(C)C)NC3=O)c1 ZINC000040940437 563113474 /nfs/dbraw/zinc/11/34/74/563113474.db2.gz JGSOKKAIBOAGKW-SQJMNOBHSA-N 0 0 436.508 4.179 1 0 IIAFRN COc1ccc(C(=O)N2CC(=O)N(Cc3ccc(C)cc3)[C@H](CCc3ccccc3)C2)cc1 ZINC000043068576 563117982 /nfs/dbraw/zinc/11/79/82/563117982.db2.gz NJYGDAJNEQOZCU-RUZDIDTESA-N 0 0 442.559 4.490 1 0 IIAFRN CN1CCN(CC(=O)Nc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)CC1 ZINC000045167644 563122454 /nfs/dbraw/zinc/12/24/54/563122454.db2.gz CTWSZBCPSCXZRK-UHFFFAOYSA-N 0 0 425.536 4.083 1 0 IIAFRN CN1CCN(CC(=O)Nc2cccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cc3)c2)CC1 ZINC000045168898 563122701 /nfs/dbraw/zinc/12/27/01/563122701.db2.gz IKLWHGNPSFTQTL-UHFFFAOYSA-N 0 0 443.526 4.222 1 0 IIAFRN COc1ccc(C[C@@]2(c3ccc(F)cc3)NC(=N)N(CCCc3ccccc3)C2=O)cc1 ZINC000045201330 563124695 /nfs/dbraw/zinc/12/46/95/563124695.db2.gz KTHPUBLGYOSWQR-SANMLTNESA-N 0 0 431.511 4.062 1 0 IIAFRN Cc1cc(C)cc(Oc2c(I)c(=O)[nH]c(C)c2CN2CC=CC2)c1 ZINC000045254161 563127039 /nfs/dbraw/zinc/12/70/39/563127039.db2.gz YNOONEZCAUUKCF-UHFFFAOYSA-N 0 0 436.293 4.069 1 0 IIAFRN COc1ccc(Cn2nccc2[C@H](NS(=O)(=O)c2ccc(Cl)s2)C(C)C)cc1 ZINC000045298531 563128884 /nfs/dbraw/zinc/12/88/84/563128884.db2.gz RFLAAGZTFLZASD-LJQANCHMSA-N 0 0 439.990 4.331 1 0 IIAFRN COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4ccccc4)cc32)c1 ZINC000045316633 563129850 /nfs/dbraw/zinc/12/98/50/563129850.db2.gz SOIXCSDNRHWOEM-UHFFFAOYSA-N 0 0 447.516 4.227 1 0 IIAFRN CS(=O)(=O)Nc1ccc(CCCC(=O)NCCc2ccc(Cl)c(Cl)c2)cc1 ZINC000045348795 563132060 /nfs/dbraw/zinc/13/20/60/563132060.db2.gz LNVHCNNRGWYUPV-UHFFFAOYSA-N 0 0 429.369 4.047 1 0 IIAFRN 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ZINC000027861442 563047466 /nfs/dbraw/zinc/04/74/66/563047466.db2.gz GCHYFMVNYYJRBS-QFIPXVFZSA-N 0 0 431.540 4.103 1 0 IIAFRN CN(C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 ZINC000027991914 563048961 /nfs/dbraw/zinc/04/89/61/563048961.db2.gz DIKKNRCBPSWRFQ-XMMPIXPASA-N 0 0 447.970 4.192 1 0 IIAFRN CN(C(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccncc1 ZINC000028006002 563049488 /nfs/dbraw/zinc/04/94/88/563049488.db2.gz NQKPDYHOHCZLJS-DEOSSOPVSA-N 0 0 447.970 4.192 1 0 IIAFRN CCCC[C@](C)(O)C/C=C/[C@H]1[C@H](SCCO)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC ZINC000028010599 563049696 /nfs/dbraw/zinc/04/96/96/563049696.db2.gz KHXGKVMTFFQZLH-CEGRSFFPSA-N 0 0 440.646 4.463 1 0 IIAFRN O=C([O-])[C@H](CCCCCCCc1ccc2c([nH+]1)NCCC2)NC(=O)NCc1ccccc1 ZINC000028373134 563053879 /nfs/dbraw/zinc/05/38/79/563053879.db2.gz YKFFKLLBAOJGON-QFIPXVFZSA-N 0 0 438.572 4.275 1 0 IIAFRN Cc1ccccc1Oc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1 ZINC000028386891 563054291 /nfs/dbraw/zinc/05/42/91/563054291.db2.gz 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COc1ccc(-c2nc(C(=O)N3CCCCC3)c(CN)o2)c2ccc(C(F)(F)F)nc12 ZINC000028950235 563069547 /nfs/dbraw/zinc/06/95/47/563069547.db2.gz VFEVCNQWKFVUES-UHFFFAOYSA-N 0 0 434.418 4.002 1 0 IIAFRN C[N@H+](CCOc1ccc(-c2ccc3c(c2)OCCO3)cc1-c1cccs1)CC(=O)[O-] ZINC000028958403 563070516 /nfs/dbraw/zinc/07/05/16/563070516.db2.gz MYGATJNXEVNVDR-UHFFFAOYSA-N 0 0 425.506 4.249 1 0 IIAFRN CS(=O)(=O)Nc1ccc(-c2ccc3c(c2)ncc(C(N)=O)c3Nc2ccccc2)cc1 ZINC000028960560 563070657 /nfs/dbraw/zinc/07/06/57/563070657.db2.gz RROSILAJIQHZRA-UHFFFAOYSA-N 0 0 432.505 4.116 1 0 IIAFRN Cc1nc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)ccc1Br ZINC000029203918 563076320 /nfs/dbraw/zinc/07/63/20/563076320.db2.gz XPORXQYLGDNCDH-AOMKIAJQSA-N 0 0 441.325 4.411 1 0 IIAFRN COc1ccc(COC[C@H](Cn2ccnc2)OCc2ccc(C(=O)OC(C)C)cc2)cc1 ZINC000029333662 563078184 /nfs/dbraw/zinc/07/81/84/563078184.db2.gz RALRKFAWSGCMRN-DEOSSOPVSA-N 0 0 438.524 4.259 1 0 IIAFRN O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1cccc([C@@H]2CN3CCSC3=N2)c1 ZINC000029397746 563079167 /nfs/dbraw/zinc/07/91/67/563079167.db2.gz XMOZDLJWGABDSW-HNNXBMFYSA-N 0 0 435.336 4.415 1 0 IIAFRN CCOC(=O)[C@](NCc1cccc(C(F)(F)F)c1)(NC(=O)c1ccccc1)C(F)(F)F ZINC000031871525 563083717 /nfs/dbraw/zinc/08/37/17/563083717.db2.gz FDEMHNHVCKTOKD-SFHVURJKSA-N 0 0 448.363 4.047 1 0 IIAFRN CCn1c2ccccc2c2cc(NC(=O)CSC(=S)N3CCN(C)CC3)ccc21 ZINC000032692406 563084273 /nfs/dbraw/zinc/08/42/73/563084273.db2.gz FJUWIWOVURBAMB-UHFFFAOYSA-N 0 0 426.611 4.018 1 0 IIAFRN Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Br)cc1)=NS2(=O)=O ZINC000033503571 563084498 /nfs/dbraw/zinc/08/44/98/563084498.db2.gz HKTJVZWRDWCBML-UHFFFAOYSA-N 0 0 430.732 4.487 1 0 IIAFRN O=C(Nc1ncc(-c2cccc(Cl)c2)cn1)N1CCC2(CC1)OC(=O)c1ccccc12 ZINC000034012514 563085364 /nfs/dbraw/zinc/08/53/64/563085364.db2.gz RBJDPJWSCQXGHW-UHFFFAOYSA-N 0 0 434.883 4.491 1 0 IIAFRN Nc1nc(NCCCCCCNS(=O)(=O)c2cccc3ccccc32)nc2ccccc12 ZINC000034048109 563085482 /nfs/dbraw/zinc/08/54/82/563085482.db2.gz RAWXKZPWRXQRSI-UHFFFAOYSA-N 0 0 449.580 4.316 1 0 IIAFRN COc1ccc(N2Cc3cnc(Nc4ccc(F)cc4)nc3N([C@@H]3CC[C@@H](O)C3)C2=O)cc1 ZINC000034799992 563087211 /nfs/dbraw/zinc/08/72/11/563087211.db2.gz KXEMINRANVTICS-WOJBJXKFSA-N 0 0 449.486 4.228 1 0 in-vivo IIAFRN COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cn1ccc(=O)c2cnccc21)C(F)(F)F ZINC000034802040 563087525 /nfs/dbraw/zinc/08/75/25/563087525.db2.gz QHSJNOYFBNQNIZ-OAQYLSRUSA-N 0 0 438.421 4.206 1 0 IIAFRN C[C@@]12CC[C@H]3[C@]4(C)CCC[C@]3(CO[C@H]4O)[C@H]1CC[C@](C)(O)[C@H]2Cc1cc(O)ccc1O ZINC000034827789 563088138 /nfs/dbraw/zinc/08/81/38/563088138.db2.gz HLSKXEXOMLZSDJ-UCOKKNDWSA-N 0 0 430.585 4.359 1 0 IIAFRN CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1 ZINC000034984673 563088701 /nfs/dbraw/zinc/08/87/01/563088701.db2.gz WGOJWDWKHJHXSV-UHFFFAOYSA-N 0 0 444.575 4.486 1 0 investigational IIAFRN CCOc1cc(OCC)nc(NC(=S)NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)n1 ZINC000035016101 563088897 /nfs/dbraw/zinc/08/88/97/563088897.db2.gz KEBSUBNRBRTCHK-KRWDZBQOSA-N 0 0 436.965 4.180 1 0 IIAFRN CCCN1C(=O)c2ccccc2[C@@]1(OCCN1CCNC1=O)c1ccc(C(C)(C)C)cc1 ZINC000035064285 563089097 /nfs/dbraw/zinc/08/90/97/563089097.db2.gz AVSYNNLCEUXTGB-SANMLTNESA-N 0 0 435.568 4.093 1 0 IIAFRN CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1cccnc1Br)CCCC3 ZINC000035086733 563089364 /nfs/dbraw/zinc/08/93/64/563089364.db2.gz FLPPJFMEXWGXBF-INIZCTEOSA-N 0 0 444.329 4.062 1 0 IIAFRN CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1 ZINC000035827871 563090074 /nfs/dbraw/zinc/09/00/74/563090074.db2.gz LQBNFRZCEVSSNL-UHFFFAOYSA-N 0 0 448.976 4.305 1 0 IIAFRN CCCCN1CC(=O)N2[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]2(C)C1=O ZINC000036389064 563094968 /nfs/dbraw/zinc/09/49/68/563094968.db2.gz YZESGUZDBLYBGW-HXNUEKDGSA-N 0 0 438.955 4.417 3 0 IIAFRN CCCN1CCN(c2nc3c(cccc3S(=O)(=O)c3cccc4ccccc43)o2)CC1 ZINC000040393383 563100196 /nfs/dbraw/zinc/10/01/96/563100196.db2.gz XYXYOPRXQGBKFK-UHFFFAOYSA-N 0 0 435.549 4.346 1 0 IIAFRN COc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1 ZINC000040402703 563101003 /nfs/dbraw/zinc/10/10/03/563101003.db2.gz YWHCXXIGBFLRAI-DHIUTWEWSA-N 0 0 428.916 4.369 1 0 IIAFRN Nc1nc(N)c2c(n1)N(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1S2(=O)=O ZINC000040405204 563101248 /nfs/dbraw/zinc/10/12/48/563101248.db2.gz IVEZIVLSKCQYPJ-UHFFFAOYSA-N 0 0 442.715 4.217 1 0 IIAFRN O=C(Cc1ccccc1)NCc1ccc(-c2nc(C(=O)N3CCC(F)(F)CC3)co2)cc1 ZINC000040566811 563104959 /nfs/dbraw/zinc/10/49/59/563104959.db2.gz WCEGSCOJJYMEDV-UHFFFAOYSA-N 0 0 439.462 4.072 1 0 IIAFRN O[C@H]1CO[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000040566794 563104979 /nfs/dbraw/zinc/10/49/79/563104979.db2.gz KYEKMOFDTLCXMF-FICKONGGSA-N 0 0 434.532 4.134 1 0 IIAFRN Nc1nc(N)c2c(n1)N(c1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1S2(=O)=O ZINC000040848212 563107779 /nfs/dbraw/zinc/10/77/79/563107779.db2.gz FTGXFXKSAZFZKP-UHFFFAOYSA-N 0 0 442.715 4.217 1 0 IIAFRN CC(C)[C@@H](C)Nc1cc(-c2nc(SC[C@H](O)CO)[nH]c2-c2ccc(F)cc2)ccn1 ZINC000040861890 563108199 /nfs/dbraw/zinc/10/81/99/563108199.db2.gz REHAUQAQYJALOK-RDTXWAMCSA-N 0 0 430.549 4.180 1 0 IIAFRN COc1cccc2c1S(=O)(=O)N=C2c1nc(Cc2ccc(F)cc2)c2ccccc2c1O ZINC000040862694 563108420 /nfs/dbraw/zinc/10/84/20/563108420.db2.gz AZJHOKVDXNYIMQ-UHFFFAOYSA-N 0 0 448.475 4.219 1 0 IIAFRN CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@H](C(=O)NC)[C@H]1c1ccccc1Cl ZINC000040873590 563109203 /nfs/dbraw/zinc/10/92/03/563109203.db2.gz FKMJBQGBDGNAAN-RBUKOAKNSA-N 0 0 439.968 4.291 1 0 IIAFRN CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1 ZINC000040874109 563109281 /nfs/dbraw/zinc/10/92/81/563109281.db2.gz BZVQHTBVWLIZLY-UHFFFAOYSA-N 0 0 447.428 4.345 1 0 IIAFRN CC(C)(C)OC(=O)NCc1noc(-c2nn(CCOc3ccccc3)c3ccccc32)n1 ZINC000040876226 563109431 /nfs/dbraw/zinc/10/94/31/563109431.db2.gz CFOOMLACDVPTGP-UHFFFAOYSA-N 0 0 435.484 4.190 1 0 IIAFRN CCOc1cc(OCC)nc(NC(=S)NC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)n1 ZINC000040879645 563109780 /nfs/dbraw/zinc/10/97/80/563109780.db2.gz KEBSUBNRBRTCHK-QGZVFWFLSA-N 0 0 436.965 4.180 1 0 IIAFRN CC[C@@H](C(=O)OC[C@]1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1)c1ccccc1 ZINC000040891634 563109846 /nfs/dbraw/zinc/10/98/46/563109846.db2.gz PMVAJPLSONVFCO-CJFCKSBESA-N 0 0 432.875 4.278 1 0 IIAFRN CC(C)(C)c1ccc(CNC(=S)N[C@@H]2CCc3cc(NS(C)(=O)=O)ccc32)cc1 ZINC000040897788 563110655 /nfs/dbraw/zinc/11/06/55/563110655.db2.gz KWKHFAQCJLUXTM-HXUWFJFHSA-N 0 0 431.627 4.007 1 0 IIAFRN COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)c4ccccc4)nc3)c2cc1OC ZINC000040900334 563110906 /nfs/dbraw/zinc/11/09/06/563110906.db2.gz SNBQVLOBDRCPCE-UHFFFAOYSA-N 0 0 444.447 4.401 1 0 IIAFRN CCOC(=O)CN1C(=O)S/C(=C\c2ccc3oc(-c4ccccc4)cc(=O)c3c2)C1=O ZINC000040951245 563114002 /nfs/dbraw/zinc/11/40/02/563114002.db2.gz CNMUUPPLNIDJPY-JAIQZWGSSA-N 0 0 435.457 4.059 1 0 IIAFRN Cc1ccc([C@H]2c3c(-c4ccccc4)nn(-c4ccccc4)c3Nc3[nH]c(=O)[nH]c(=O)c32)cc1 ZINC000040954715 563114489 /nfs/dbraw/zinc/11/44/89/563114489.db2.gz IJYYNKYCCFYUCB-FQEVSTJZSA-N 0 0 447.498 4.462 1 0 IIAFRN CC[C@H]1C(=O)Nc2cc(C(F)(F)F)ccc2N1S(=O)(=O)c1cccc2cccnc21 ZINC000040956815 563114739 /nfs/dbraw/zinc/11/47/39/563114739.db2.gz BVTLWMYNDWVXCN-HNNXBMFYSA-N 0 0 435.427 4.180 1 0 IIAFRN COc1ccc2c(c1)nccc2Oc1ccc(CC(=O)Nc2cn(C)nc2C)c(OC)c1 ZINC000043171007 563119164 /nfs/dbraw/zinc/11/91/64/563119164.db2.gz YYPVGQBXTJNGFW-UHFFFAOYSA-N 0 0 432.480 4.267 1 0 IIAFRN CC(=O)N1CCC(Cn2c3ccc(S(=O)(=O)C4CCCC4)cc3nc2C(C)(C)C)CC1 ZINC000043199852 563119327 /nfs/dbraw/zinc/11/93/27/563119327.db2.gz QRADAMBELOIJIA-UHFFFAOYSA-N 0 0 445.629 4.309 1 0 IIAFRN Cc1ccc(NC(=O)Cc2noc(C[C@H]3CCCN3C(=O)N[C@@H](C)c3ccccc3)n2)cc1 ZINC000045167500 563122368 /nfs/dbraw/zinc/12/23/68/563122368.db2.gz BUBIGSLCRCLXJA-GHTZIAJQSA-N 0 0 447.539 4.037 1 0 IIAFRN C[N@H+](CCO)Cc1ccc(-c2ccc([N-]S(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045193263 563124061 /nfs/dbraw/zinc/12/40/61/563124061.db2.gz MJWQCWYZIDPTPZ-UHFFFAOYSA-N 0 0 447.560 4.127 1 0 IIAFRN O=S(=O)([N-]c1cc2c(cc1O)CC[NH2+]CC2)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000045230539 563126110 /nfs/dbraw/zinc/12/61/10/563126110.db2.gz VLKCHXWSLUYIFL-UHFFFAOYSA-N 0 0 428.941 4.202 1 0 IIAFRN C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)Cc2ccccc2)C1 ZINC000045245395 563126502 /nfs/dbraw/zinc/12/65/02/563126502.db2.gz AWLLLUUZEDOUOR-CTNGQTDRSA-N 0 0 440.551 4.097 1 0 IIAFRN COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)cc1C(F)(F)F ZINC000045320983 563130194 /nfs/dbraw/zinc/13/01/94/563130194.db2.gz WKDSDPYPMAYPSN-QFIPXVFZSA-N 0 0 440.425 4.016 1 0 IIAFRN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2F)CN1CC(c1ccccc1)c1ccccc1 ZINC000045368352 563133239 /nfs/dbraw/zinc/13/32/39/563133239.db2.gz DFKKHBULJWHSQL-BWKNWUBXSA-N 0 0 446.522 4.004 1 0 IIAFRN Cc1cc(Cl)ccc1-c1cccc(C(=O)N[C@H]2CC[C@H](n3cc(F)c(N)nc3=O)C2)c1 ZINC000049021661 563135753 /nfs/dbraw/zinc/13/57/53/563135753.db2.gz CQSQYHMIFNKNHR-ROUUACIJSA-N 0 0 440.906 4.117 1 0 IIAFRN Cc1cc(NC(=O)Nc2cccc(-c3ncn(C)c3-c3cc4c(ncnc4N)s3)c2)on1 ZINC000049034218 563136114 /nfs/dbraw/zinc/13/61/14/563136114.db2.gz CTPYFTNPLZWCEW-UHFFFAOYSA-N 0 0 446.496 4.281 1 0 IIAFRN Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccccc3Cl)c2n(C)c1=O ZINC000049067402 563137341 /nfs/dbraw/zinc/13/73/41/563137341.db2.gz TZXZEMSLLCXPNF-UHFFFAOYSA-N 0 0 432.911 4.245 1 0 IIAFRN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3cc4cc(F)ccc4oc3=O)cc2)cc1 ZINC000049113745 563138574 /nfs/dbraw/zinc/13/85/74/563138574.db2.gz IXFSDMUXOYZTKN-UHFFFAOYSA-N 0 0 437.448 4.272 1 0 IIAFRN Cc1cc(=O)oc2c1ccc(OC(C)C)c2COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000049808475 563140333 /nfs/dbraw/zinc/14/03/33/563140333.db2.gz NLRNOYPCUNPCPZ-BJKOFHAPSA-N 0 0 428.481 4.054 1 0 IIAFRN O=S(=O)(NC[C@@H](c1ccccc1)N1CCCCCC1)c1ccc(Br)s1 ZINC000058511460 563143759 /nfs/dbraw/zinc/14/37/59/563143759.db2.gz JNXSTHFEQMMEPV-INIZCTEOSA-N 0 0 443.432 4.406 1 0 IIAFRN CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccccc1F ZINC000058511704 563143765 /nfs/dbraw/zinc/14/37/65/563143765.db2.gz DWHCERFYSXMJLW-RCZVLFRGSA-N 0 0 434.559 4.370 1 0 IIAFRN O=C(NCC1CCOCC1)[C@@H]1Cc2c(nccc2-c2ccccc2Oc2ccccc2)O1 ZINC000061895785 563147172 /nfs/dbraw/zinc/14/71/72/563147172.db2.gz RRVDFXWJCAVDEJ-DEOSSOPVSA-N 0 0 430.504 4.387 3 0 IIAFRN O=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1Cc2c(nccc2-c2ccc3c(c2)OCO3)O1 ZINC000061895858 563147263 /nfs/dbraw/zinc/14/72/63/563147263.db2.gz MPWVSHJQQOVLBS-IBGZPJMESA-N 0 0 444.365 4.318 3 0 IIAFRN C[C@@]1(C(=O)Nc2ccc3c(c2)OCO3)CCN1C(=O)CCc1ccc(Cl)cc1Cl ZINC000061906152 563148550 /nfs/dbraw/zinc/14/85/50/563148550.db2.gz KEXTZGUCCHETKO-NRFANRHFSA-N 0 0 435.307 4.284 3 0 IIAFRN CSC[C@H]1CN(c2ccc(Br)cc2)C(=O)[C@@H]1CC(=O)Nc1ccccc1 ZINC000061923642 563149564 /nfs/dbraw/zinc/14/95/64/563149564.db2.gz ZSGBUNKKGNHQKE-RDTXWAMCSA-N 0 0 433.371 4.420 3 0 IIAFRN COc1ccc(OC)c(NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000061926047 563149829 /nfs/dbraw/zinc/14/98/29/563149829.db2.gz ZCEWGZNGUYQKFK-OAQYLSRUSA-N 0 0 437.323 4.183 3 0 IIAFRN COc1cc(CN(CC(C)C)S(=O)(=O)c2ccccc2Br)cc(OC)c1 ZINC000061944722 563151092 /nfs/dbraw/zinc/15/10/92/563151092.db2.gz LWYYSRZKFQLMFM-UHFFFAOYSA-N 0 0 442.375 4.313 3 0 IIAFRN CN(C(=O)c1cccc(NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1)C1CCCC1 ZINC000061958643 563151833 /nfs/dbraw/zinc/15/18/33/563151833.db2.gz KPPZZSWFKRLWHZ-GOSISDBHSA-N 0 0 429.561 4.287 3 0 IIAFRN COc1ccccc1N1CCN(C[C@@H]2OCC(c3ccccc3)(c3ccccc3)O2)CC1 ZINC000064521326 563154325 /nfs/dbraw/zinc/15/43/25/563154325.db2.gz XRKSDOUDYWUZPR-AREMUKBSSA-N 0 0 430.548 4.134 1 0 IIAFRN O=C1c2ccccc2[C@@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccccn1 ZINC000066114045 563159197 /nfs/dbraw/zinc/15/91/97/563159197.db2.gz WTTYGKVLWTWCGK-VWLOTQADSA-N 0 0 434.923 4.381 1 0 IIAFRN CC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(NCC(F)(F)F)c4ncn(C)c34)s2)c1 ZINC000066251305 563159895 /nfs/dbraw/zinc/15/98/95/563159895.db2.gz ZVUCFOHZAAZCDJ-JTQLQIEISA-N 0 0 448.474 4.416 1 0 IIAFRN Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3nccc4ccccc43)[C@@H]2C)c1 ZINC000068205482 563161171 /nfs/dbraw/zinc/16/11/71/563161171.db2.gz OXSFCPCDXHDPHW-FPOVZHCZSA-N 0 0 441.535 4.444 1 0 IIAFRN COc1cc(Nc2nc(COC3CCCC3)c3c(n2)CCOC3)ccc1-n1cnc(C)c1 ZINC000068206374 563161257 /nfs/dbraw/zinc/16/12/57/563161257.db2.gz RMRFSIAFQBYBSN-UHFFFAOYSA-N 0 0 435.528 4.255 1 0 in-vitro IIAFRN COc1ccc(CCc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)c(N)s2)cc1 ZINC000071341896 563162657 /nfs/dbraw/zinc/16/26/57/563162657.db2.gz WNYGTBLYWVIDNY-UHFFFAOYSA-N 0 0 427.522 4.381 1 0 IIAFRN CCN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccc(OC)cc3)c3ccc(OC)cc23)C1 ZINC000072176720 563165792 /nfs/dbraw/zinc/16/57/92/563165792.db2.gz NWDWLNYZDDXJFF-UHFFFAOYSA-N 0 0 446.956 4.181 1 0 IIAFRN O=C(NC1CCCCC1)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072178008 563166183 /nfs/dbraw/zinc/16/61/83/563166183.db2.gz LPYNOOBUNPCVBY-WZONZLPQSA-N 0 0 432.568 4.073 1 0 IIAFRN O=C(NC1CCN([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1ccc(F)cc1 ZINC000072184872 563167872 /nfs/dbraw/zinc/16/78/72/563167872.db2.gz NXMOJJFAOXKJGH-JOCHJYFZSA-N 0 0 442.897 4.392 1 0 IIAFRN O=C(Nc1cccc(Cl)c1)c1cccnc1N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000073000931 563168535 /nfs/dbraw/zinc/16/85/35/563168535.db2.gz XDIQBCRIFOGGPT-UHFFFAOYSA-N 0 0 438.890 4.089 1 0 IIAFRN COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nn21 ZINC000073157592 563169209 /nfs/dbraw/zinc/16/92/09/563169209.db2.gz DDQSSRAAUWYLCY-UHFFFAOYSA-N 0 0 432.503 4.039 1 0 IIAFRN C[C@H](NC(=O)c1cc(-c2nc3ccccc3[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1 ZINC000073160957 563169497 /nfs/dbraw/zinc/16/94/97/563169497.db2.gz GCCLLOMNKKXXOF-INIZCTEOSA-N 0 0 448.548 4.117 1 0 IIAFRN Nc1cccc(/C=C/C(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1 ZINC000073389008 563172717 /nfs/dbraw/zinc/17/27/17/563172717.db2.gz IPWNAYSDAGGVPF-CCEZHUSRSA-N 0 0 441.575 4.232 1 0 IIAFRN O=c1nc(N(Cc2ccncc2)c2cccnc2)oc2cc(OCc3ccncc3)ccc12 ZINC000095559885 563182089 /nfs/dbraw/zinc/18/20/89/563182089.db2.gz FWCXLOHRGZFZAV-UHFFFAOYSA-N 0 0 437.459 4.290 1 0 IIAFRN COc1ccc(C2=NN(C(=O)[C@H]3COc4ccccc4O3)[C@@H](c3cccc(F)c3)C2)cc1 ZINC000095563919 563183075 /nfs/dbraw/zinc/18/30/75/563183075.db2.gz TWTHDBJMRQWRBZ-ZJSXRUAMSA-N 0 0 432.451 4.352 1 0 IIAFRN CCCCn1nnnc1[C@H](c1ccccc1)N1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000095566589 563183589 /nfs/dbraw/zinc/18/35/89/563183589.db2.gz IDKRIQMEOGCYLU-QFIPXVFZSA-N 0 0 442.970 4.173 3 0 IIAFRN COc1cccc([C@@H](CC(=O)N2C[C@H](C)C[C@H](C)C2)c2c(O)cc(OC)cc2OC)c1 ZINC000095580999 563187497 /nfs/dbraw/zinc/18/74/97/563187497.db2.gz AXRPHVYDKCROJC-LLGFUMIMSA-N 0 0 427.541 4.445 1 0 IIAFRN COc1cc(O)c([C@H](CC(=O)N2CCCC(C)(C)C2)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000095582464 563187878 /nfs/dbraw/zinc/18/78/78/563187878.db2.gz FSNDAMNIFUFOBQ-GOSISDBHSA-N 0 0 441.524 4.309 1 0 IIAFRN Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(Cl)c(C)c2)CC1 ZINC000095583862 563188431 /nfs/dbraw/zinc/18/84/31/563188431.db2.gz JPTGBTQFDGNNAZ-UHFFFAOYSA-N 0 0 435.277 4.174 1 0 IIAFRN COc1cc(O)c([C@H](CC(=O)N2CCCCCC2)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000095584179 563188498 /nfs/dbraw/zinc/18/84/98/563188498.db2.gz DXYFTQLOPDFMGK-GOSISDBHSA-N 0 0 427.497 4.063 1 0 IIAFRN COc1ccc([C@H](CC(=O)N2C[C@H](C)C[C@H](C)C2)c2c(O)cc(OC)cc2OC)cc1 ZINC000095585419 563188818 /nfs/dbraw/zinc/18/88/18/563188818.db2.gz GOUYMHDDFNCEJM-FVJLSDCUSA-N 0 0 427.541 4.445 1 0 IIAFRN O=C(NC1CCCCC1)[C@H]1c2ccccc2OCC(=O)N1CCc1c[nH]c2ccccc12 ZINC000095601972 563193014 /nfs/dbraw/zinc/19/30/14/563193014.db2.gz JDQQPJZUTXOWAP-RUZDIDTESA-N 0 0 431.536 4.122 3 0 IIAFRN CCCCN1C(=O)[C@@H](CC(=O)NCC2CCCCC2)CC(C(=O)N2CCCCCC2)=C1C ZINC000095602051 563193063 /nfs/dbraw/zinc/19/30/63/563193063.db2.gz VYJISNCHRDBLIR-JOCHJYFZSA-N 0 0 445.648 4.398 3 0 IIAFRN c1coc([C@H](c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1 ZINC000095610678 563194240 /nfs/dbraw/zinc/19/42/40/563194240.db2.gz TXENEMRXNGJVES-DEOSSOPVSA-N 0 0 436.519 4.320 1 0 IIAFRN c1coc([C@@H](c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1 ZINC000095610679 563194251 /nfs/dbraw/zinc/19/42/51/563194251.db2.gz TXENEMRXNGJVES-XMMPIXPASA-N 0 0 436.519 4.320 1 0 IIAFRN O=C1N(Cc2cccc3nsnc32)CCCC12CCN(c1cnc3ccccc3n1)CC2 ZINC000096173151 563195754 /nfs/dbraw/zinc/19/57/54/563195754.db2.gz QVYPQEYTLBZOID-UHFFFAOYSA-N 0 0 444.564 4.044 1 0 IIAFRN COc1ncccc1[C@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(C2=NCCS2)cc1 ZINC000096177200 563196329 /nfs/dbraw/zinc/19/63/29/563196329.db2.gz ALJZSPJFCTZKJK-IBGZPJMESA-N 0 0 447.564 4.354 1 0 IIAFRN COC[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccn(C)c(=O)c3)cc2)C(=O)O1 ZINC000096178541 563196477 /nfs/dbraw/zinc/19/64/77/563196477.db2.gz CEZXLGMJECLVEW-SIBVEZHUSA-N 0 0 432.520 4.498 1 0 IIAFRN C[C@H](c1ccc(Cl)cc1)N1Cc2cncn2[C@H](C[C@H](O)c2ccccc2)S1(=O)=O ZINC000138536013 581094862 /nfs/dbraw/zinc/09/48/62/581094862.db2.gz SUODWKMMJQIJQB-NQERJWCQSA-N 0 0 431.945 4.065 1 0 IIAFRN C[C@H](c1ccc(Cl)cc1)N1Cc2cncn2[C@@H](C[C@H](O)c2ccccc2)S1(=O)=O ZINC000138536122 581094906 /nfs/dbraw/zinc/09/49/06/581094906.db2.gz SUODWKMMJQIJQB-GQWLDOHISA-N 0 0 431.945 4.065 1 0 IIAFRN C/C=C(/C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(O)c-3c2=O)O[C@@]1(C)C1CCCCC1 ZINC000085595316 291377186 /nfs/dbraw/zinc/37/71/86/291377186.db2.gz WANDESKVBBCUPT-LQPWUELCSA-N 0 0 442.508 4.143 1 0 biogenic,in-vitro IIAFRN C/C=C(\C)C(=O)O[C@@H]1[C@H](OC(=O)[C@H](C)CC)c2c(ccc3ccc(=O)oc32)OC1(C)C ZINC000026281017 291377359 /nfs/dbraw/zinc/37/73/59/291377359.db2.gz GRWOJBMSRFQRMT-OYMAFFTLSA-N 0 0 428.481 4.472 1 0 biogenic,in-vitro IIAFRN CC(C)(O)CC[C@H]1C(=O)c2c(O)cc3c(c2O[C@@H]1c1ccc(O)cc1O)C=CC(C)(C)O3 ZINC000059586748 291378819 /nfs/dbraw/zinc/37/88/19/291378819.db2.gz FXDRUEMCGJCRDH-KSFYIVLOSA-N 0 0 440.492 4.471 1 0 biogenic,in-vitro IIAFRN COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@@H](O)[C@@H](C)[C@@H](C)C2 ZINC000070454388 291382601 /nfs/dbraw/zinc/38/26/01/291382601.db2.gz LRRQVPSJFUEMDR-QAJFTPDKSA-N 0 0 432.513 4.267 1 0 biogenic,in-vitro IIAFRN COc1c([C@@H]2COc3cc4c(cc3C2=O)C[C@@H](O)C(C)(C)O4)ccc2c1CCC(C)(C)O2 ZINC000003197606 560188772 /nfs/dbraw/zinc/18/87/72/560188772.db2.gz NMWLIIRACAPWHT-PGRDOPGGSA-N 0 0 438.520 4.232 1 0 in-vitro IIAFRN COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(C(F)(F)F)nc12 ZINC000000602617 562918712 /nfs/dbraw/zinc/91/87/12/562918712.db2.gz RUOGJYKOQBFJIG-UHFFFAOYSA-N 0 0 432.185 4.455 3 0 in-vitro IIAFRN Nc1c2cc(S(=O)(=O)N3CCCCC3)ccc2sc1C(=O)NCCC1=CCCCC1 ZINC000003048585 562932272 /nfs/dbraw/zinc/93/22/72/562932272.db2.gz VKYACWGTHGWMMY-UHFFFAOYSA-N 0 0 447.626 4.278 3 0 aggregator IIAFRN CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)c2ccc(Br)cc2)C1=O ZINC000003645097 562937289 /nfs/dbraw/zinc/93/72/89/562937289.db2.gz FHCLUARBHKHIQK-OAQYLSRUSA-N 0 0 448.320 4.019 1 0 IIAFRN CC(C)(C)OC(=O)CN1c2ccccc2CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)C1=O ZINC000003780378 562937813 /nfs/dbraw/zinc/93/78/13/562937813.db2.gz FPYPWEQDASHKPV-GOSISDBHSA-N 0 0 443.931 4.151 1 0 IIAFRN CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2nc(C)[nH]c21 ZINC000003796948 562938132 /nfs/dbraw/zinc/93/81/32/562938132.db2.gz AADRGVCQNSFPFW-UHFFFAOYSA-N 0 0 439.527 4.315 1 0 IIAFRN NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCCS3)cc1 ZINC000003814695 562938529 /nfs/dbraw/zinc/93/85/29/562938529.db2.gz IPJJJUBJXLSQLJ-UHFFFAOYSA-N 0 0 439.484 4.244 1 0 IIAFRN O=C(Nc1nccs1)c1nc(Sc2nc[nH]n2)ccc1Sc1ccc(F)cc1 ZINC000003987575 562940438 /nfs/dbraw/zinc/94/04/38/562940438.db2.gz ZUVMGEFQHYGEIF-UHFFFAOYSA-N 0 0 430.515 4.350 1 0 IIAFRN C/C=C\[C@H](CC(=O)NCC[C@@H]1CN(C(=O)c2ccccc2)c2ccccc21)CC(=O)OC ZINC000005923551 562945418 /nfs/dbraw/zinc/94/54/18/562945418.db2.gz BVJFCCNOJBMUCX-HNZCACQISA-N 0 0 434.536 4.082 1 0 IIAFRN COc1ccc([C@H](CC(=O)Nc2ccc(C)cn2)N2Cc3ccccc3C2=O)cc1OC ZINC000008592279 562952268 /nfs/dbraw/zinc/95/22/68/562952268.db2.gz RMUULXHVYNHZBF-FQEVSTJZSA-N 0 0 431.492 4.133 1 0 IIAFRN Cc1noc(C)c1S(=O)(=O)N(CC(=O)Nc1cc(C)ccc1C)c1ccc(C)cc1 ZINC000008595504 562953574 /nfs/dbraw/zinc/95/35/74/562953574.db2.gz CPUDMSWUELJQSD-UHFFFAOYSA-N 0 0 427.526 4.051 1 0 IIAFRN Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2CC(=O)Nc1ccccc1C(F)(F)F ZINC000008604873 562956442 /nfs/dbraw/zinc/95/64/42/562956442.db2.gz SPLPYTNOYUNZFB-UHFFFAOYSA-N 0 0 440.425 4.368 1 0 IIAFRN O=C(Cn1c(CCNC(=O)c2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2 ZINC000009120690 562967388 /nfs/dbraw/zinc/96/73/88/562967388.db2.gz LOOXCVLUAQARJE-UHFFFAOYSA-N 0 0 438.531 4.136 1 0 IIAFRN COc1ccccc1CCc1nnc(CCC(=O)N(C)Cc2cccc3cnccc32)o1 ZINC000012595556 562982735 /nfs/dbraw/zinc/98/27/35/562982735.db2.gz BRCZLTJRPPKNBS-UHFFFAOYSA-N 0 0 430.508 4.003 3 0 IIAFRN CCCNC(=O)C1(C[C@H]2CC(c3ccccc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1 ZINC000012726237 562983081 /nfs/dbraw/zinc/98/30/81/562983081.db2.gz SMFICVUOKYXGIG-LJQANCHMSA-N 0 0 429.561 4.113 3 0 IIAFRN CCCNC(=O)C1(C[C@@H]2CC(c3ccccc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1 ZINC000012726235 562983094 /nfs/dbraw/zinc/98/30/94/562983094.db2.gz SMFICVUOKYXGIG-IBGZPJMESA-N 0 0 429.561 4.113 3 0 IIAFRN NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1ccc2ccccc2c1 ZINC000013441400 562986276 /nfs/dbraw/zinc/98/62/76/562986276.db2.gz PMFBLJXNSAHZSG-OFOQCOESSA-N 0 0 448.522 4.406 1 0 IIAFRN CCN(CC)C(=O)N(C)c1sc2c(c1C(=O)c1ccccc1Cl)CCN(C(C)=O)C2 ZINC000013442712 562986571 /nfs/dbraw/zinc/98/65/71/562986571.db2.gz RLJPMWHOXNLDQO-UHFFFAOYSA-N 0 0 447.988 4.435 1 0 IIAFRN C/C(=C(\F)C(=O)Nc1ccc(-c2ccnc(C(N)=O)c2)cc1)c1ccc2ccnc(N)c2c1 ZINC000013444931 562986796 /nfs/dbraw/zinc/98/67/96/562986796.db2.gz CCPNEKMUDYHWRU-HYARGMPZSA-N 0 0 441.466 4.317 1 0 IIAFRN O=[S@@](Cc1cc(OC(C(F)(F)F)C(F)(F)F)ccn1)c1nc2cscc2[nH]1 ZINC000013448715 562987162 /nfs/dbraw/zinc/98/71/62/562987162.db2.gz YURFZYQWZABEKE-HHHXNRCGSA-N 0 0 429.367 4.199 1 0 IIAFRN CCCCn1cc2c(n1)nc(NC(=O)Nc1ccc(F)cc1)n1nc(-c3ccco3)nc21 ZINC000013472366 562987956 /nfs/dbraw/zinc/98/79/56/562987956.db2.gz YWIKZGGTUBVHBL-UHFFFAOYSA-N 0 0 434.435 4.317 1 0 IIAFRN COc1cc2[nH]c(-c3ccc4c(c3)[C@@H](N(C)C(C)=O)CC4)cc(=O)c2cc1-c1cnco1 ZINC000013487613 562989422 /nfs/dbraw/zinc/98/94/22/562989422.db2.gz WRHJLXLGYDLCIC-QFIPXVFZSA-N 0 0 429.476 4.324 1 0 IIAFRN COC(=O)c1onc(-c2ccccc2OCc2ccc(Br)cc2)c1C(=O)OC ZINC000013536231 562992442 /nfs/dbraw/zinc/99/24/42/562992442.db2.gz JHBIURTXBQDWRY-UHFFFAOYSA-N 0 0 446.253 4.256 1 0 IIAFRN O=C(NCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000013559280 562993862 /nfs/dbraw/zinc/99/38/62/562993862.db2.gz DEEZRURXLJCASJ-XMMPIXPASA-N 0 0 439.471 4.072 1 0 IIAFRN CCN(CC)C(=O)C[C@@H](c1ccc(OC)cc1)c1c(OC)cc(OC)c2ccc(=O)oc21 ZINC000013661387 562999686 /nfs/dbraw/zinc/99/96/86/562999686.db2.gz IMCQNTXXBVVXSJ-IBGZPJMESA-N 0 0 439.508 4.209 3 0 IIAFRN O=C([O-])C1C[NH+](Cc2ccc(-c3noc(-c4ccc(CCC(F)(F)F)cc4)n3)cc2)C1 ZINC000013673902 563000322 /nfs/dbraw/zinc/00/03/22/563000322.db2.gz XYFAADCQOGUWOC-UHFFFAOYSA-N 0 0 431.414 4.415 1 0 IIAFRN CCCCc1nc(Cl)c(CO)n1Cc1ccc(C2=C(c3nn[nH]n3)CCCC2)cc1 ZINC000013725523 563001259 /nfs/dbraw/zinc/00/12/59/563001259.db2.gz HNGCRAXRWVPURO-UHFFFAOYSA-N 0 0 426.952 4.418 1 0 IIAFRN COc1ccccc1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1 ZINC000013736217 563002347 /nfs/dbraw/zinc/00/23/47/563002347.db2.gz QFNKNYNBWSXTJK-QHCPKHFHSA-N 0 0 428.488 4.261 1 0 IIAFRN Cc1nc2cnccc2n1-c1ccc(C2=Nc3ncc(Br)cc3NC(=O)C2)cc1 ZINC000013743165 563003637 /nfs/dbraw/zinc/00/36/37/563003637.db2.gz LDXCAOJWIUQHLY-UHFFFAOYSA-N 0 0 447.296 4.349 1 0 IIAFRN O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CN1CCN(c2ccccc2)CC1 ZINC000013782627 563006891 /nfs/dbraw/zinc/00/68/91/563006891.db2.gz RDQVQURVQZZGLH-UHFFFAOYSA-N 0 0 435.527 4.008 1 0 IIAFRN CCCCc1nn(C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832673 563011521 /nfs/dbraw/zinc/01/15/21/563011521.db2.gz OAQWPJALNVUNJJ-UHFFFAOYSA-N 0 0 431.544 4.038 1 0 IIAFRN COc1cc(OC)cc(C(=O)N[C@@H](C(=O)Nc2ccc3nc(C)sc3c2)C(C)C)c1 ZINC000013930206 563013984 /nfs/dbraw/zinc/01/39/84/563013984.db2.gz SNGYHHHNUJGNAQ-HXUWFJFHSA-N 0 0 427.526 4.015 3 0 IIAFRN CC(C)=CC[C@H](Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)[C@H](C)CO ZINC000014711668 563014930 /nfs/dbraw/zinc/01/49/30/563014930.db2.gz ZKKGYEOMZNZTOJ-WBPRFABPSA-N 0 0 442.508 4.359 1 0 IIAFRN Cc1n[nH]c2ccc(NC(=O)C3=C(C)NC(=O)C[C@H]3c3ccc(C(F)(F)F)cc3)cc12 ZINC000014954378 563015793 /nfs/dbraw/zinc/01/57/93/563015793.db2.gz HKWUUOHQLQALHL-KRWDZBQOSA-N 0 0 428.414 4.406 1 0 IIAFRN C[C@@]1(C(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3NC2=O)C=Cc2ccccc21 ZINC000026296796 563031009 /nfs/dbraw/zinc/03/10/09/563031009.db2.gz BTVYHNUNRZRDGJ-JYFHCDHNSA-N 0 0 425.463 4.042 1 0 IIAFRN COc1cc([C@@H]2Oc3ccc4c(=O)cc(-c5ccccc5)oc4c3O[C@H]2CO)ccc1O ZINC000026579755 563034212 /nfs/dbraw/zinc/03/42/12/563034212.db2.gz SFRWAQQYOKULLR-GOTSBHOMSA-N 0 0 432.428 4.048 1 0 IIAFRN CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(Cl)c1 ZINC000026657393 563034860 /nfs/dbraw/zinc/03/48/60/563034860.db2.gz QPWGDXHLUSHSIJ-MRXNPFEDSA-N 0 0 449.743 4.152 1 0 IIAFRN CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(Cl)cc1 ZINC000026663049 563035044 /nfs/dbraw/zinc/03/50/44/563035044.db2.gz NKNKRGFLUYWHHP-MRXNPFEDSA-N 0 0 449.743 4.152 1 0 IIAFRN CCOC(=O)N1CC[C@](Cc2ccncc2)(c2ccc(OC)c(OC3CCCC3)c2)C1=O ZINC000027328121 563041628 /nfs/dbraw/zinc/04/16/28/563041628.db2.gz SMJWZBPNUICRQK-VWLOTQADSA-N 0 0 438.524 4.281 1 0 IIAFRN O=C(Nc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027330676 563041689 /nfs/dbraw/zinc/04/16/89/563041689.db2.gz UYAWMLCIDQNGSJ-QHCPKHFHSA-N 0 0 433.943 4.168 1 0 IIAFRN CS[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C ZINC000027553580 563043557 /nfs/dbraw/zinc/04/35/57/563043557.db2.gz CUNTZNNJKRZTOG-RSKJYABESA-N 0 0 440.552 4.126 1 0 IIAFRN CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)c(CO)c2)cc1 ZINC000027555733 563043755 /nfs/dbraw/zinc/04/37/55/563043755.db2.gz ULXMHDJFLHMLAS-UHFFFAOYSA-N 0 0 442.484 4.176 1 0 IIAFRN COc1ccc(CCCCOC(=O)[C@@H]2CCCCN2C(=O)C(=O)C2CCCCC2)cc1 ZINC000027557937 563043917 /nfs/dbraw/zinc/04/39/17/563043917.db2.gz JEIJIIJQXIVPHV-QFIPXVFZSA-N 0 0 429.557 4.092 1 0 IIAFRN CCCC(=O)N[C@H]1CCc2cc(O)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 ZINC000027649111 563045173 /nfs/dbraw/zinc/04/51/73/563045173.db2.gz WBIROJVEMHKQCB-INIZCTEOSA-N 0 0 429.538 4.062 1 0 IIAFRN CC[C@]12C=C(C(=O)OCCCCO[N+](=O)[O-])n3c4ccccc4c4c3[C@H]1N(CCC2)CC4 ZINC000027899158 563048263 /nfs/dbraw/zinc/04/82/63/563048263.db2.gz LMRALHHOCOAWIM-VWNXMTODSA-N 0 0 439.512 4.117 1 0 IIAFRN CCCc1nc(C(F)(F)F)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000028006857 563049476 /nfs/dbraw/zinc/04/94/76/563049476.db2.gz XPMBXUKZORIEPH-UHFFFAOYSA-N 0 0 442.445 4.242 1 0 IIAFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1Cc1c(C(=O)NCc3cccnc3)n[nH]c12 ZINC000028526101 563056866 /nfs/dbraw/zinc/05/68/66/563056866.db2.gz LAASPRZCSGRTBU-URNZLVBDSA-N 0 0 428.536 4.010 1 0 IIAFRN COc1ccc(CNc2n[nH]c(-c3cccnc3Nc3cc(OC)cc(OC)c3)n2)cc1 ZINC000028530186 563057438 /nfs/dbraw/zinc/05/74/38/563057438.db2.gz BAPFWHXDVUSSBL-UHFFFAOYSA-N 0 0 432.484 4.248 1 0 IIAFRN CC(C)[C@H](NC(=O)[C@@H]1[C@@H](c2ccccc2)N1Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000028530225 563057461 /nfs/dbraw/zinc/05/74/61/563057461.db2.gz RPOWSWXHRMOKOW-FUFUOGOSSA-N 0 0 442.559 4.496 1 0 IIAFRN CC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)C1 ZINC000028571436 563059270 /nfs/dbraw/zinc/05/92/70/563059270.db2.gz GLWXMYOBTQMICW-LJQANCHMSA-N 0 0 433.487 4.223 1 0 IIAFRN O=C(Nc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 ZINC000028638496 563059937 /nfs/dbraw/zinc/05/99/37/563059937.db2.gz GXPKOSAXCWILNW-UHFFFAOYSA-N 0 0 430.855 4.331 1 0 IIAFRN O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2F)nc1C(F)(F)F ZINC000028645378 563060673 /nfs/dbraw/zinc/06/06/73/563060673.db2.gz WTDJZXIANMNOOX-UHFFFAOYSA-N 0 0 432.805 4.188 1 0 IIAFRN COc1cc(-c2ccc3c(c2)Nc2ccc(CCC(=O)N(C)C)cc2NC3=O)ccc1N ZINC000028710756 563062724 /nfs/dbraw/zinc/06/27/24/563062724.db2.gz WHMIBQROUTYNFM-UHFFFAOYSA-N 0 0 430.508 4.275 1 0 IIAFRN Oc1ccc(-c2nnc(CCCCc3nnc(-c4ccc(O)cc4O)s3)s2)c(O)c1 ZINC000028712201 563062867 /nfs/dbraw/zinc/06/28/67/563062867.db2.gz ASYYUNVQRSOJEZ-UHFFFAOYSA-N 0 0 442.522 4.111 1 0 IIAFRN C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000029045329 563072549 /nfs/dbraw/zinc/07/25/49/563072549.db2.gz JKFPLTSHRKSYDP-OAHLLOKOSA-N 0 0 441.519 4.297 1 0 IIAFRN CCn1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4c3cnn4-c3ccccc3)c2)n1 ZINC000029050005 563072935 /nfs/dbraw/zinc/07/29/35/563072935.db2.gz HVVPRUIHTAAMRQ-UHFFFAOYSA-N 0 0 438.495 4.336 1 0 IIAFRN COc1cc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc(OC)c1 ZINC000029128161 563075008 /nfs/dbraw/zinc/07/50/08/563075008.db2.gz ZNHZMFMDDLFSPW-UHFFFAOYSA-N 0 0 447.495 4.046 1 0 IIAFRN C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccccc1F)C2 ZINC000029128341 563075108 /nfs/dbraw/zinc/07/51/08/563075108.db2.gz KOSPKCVWAQOJPK-HSZRJFAPSA-N 0 0 441.503 4.191 1 0 IIAFRN C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2 ZINC000029128336 563075127 /nfs/dbraw/zinc/07/51/27/563075127.db2.gz OBJXJRIGGFJBSZ-HSZRJFAPSA-N 0 0 441.503 4.191 1 0 IIAFRN COC(=O)Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C(C)=O)c1=O ZINC000029211431 563076614 /nfs/dbraw/zinc/07/66/14/563076614.db2.gz OAZHIGHAHFEANM-UHFFFAOYSA-N 0 0 431.275 4.260 1 0 IIAFRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC(=O)[C@@H]1Sc1ccccc1 ZINC000029570578 563083052 /nfs/dbraw/zinc/08/30/52/563083052.db2.gz JHHZKKVMHFMOCZ-KNQAVFIVSA-N 0 0 440.565 4.042 1 0 IIAFRN COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C(C)C)[C@@H](C)C(N)=O ZINC000034800021 563087143 /nfs/dbraw/zinc/08/71/43/563087143.db2.gz OJGQFAGYVWAAAD-ZDUSSCGKSA-N 0 0 445.926 4.259 1 0 IIAFRN CCc1nc2ccc(CN3CCC(NC(=O)c4cc(=O)c5ccc(F)cc5o4)CC3)cc2o1 ZINC000036351701 563093427 /nfs/dbraw/zinc/09/34/27/563093427.db2.gz PJPINZQDGHCYRP-UHFFFAOYSA-N 0 0 449.482 4.030 1 0 IIAFRN O=C(CCc1ccccc1)N[C@]1(Cc2ccccc2)CCN(CCc2cccs2)C1=O ZINC000036389156 563094970 /nfs/dbraw/zinc/09/49/70/563094970.db2.gz ZHGDOCUQSXCOKW-SANMLTNESA-N 0 0 432.589 4.253 3 0 IIAFRN Cc1sc(-c2noc(-c3cc(C)c(OC[C@@H](O)CO)c(C)c3)n2)c2c1[C@H]1[C@@H](C2)C1(C)C ZINC000036478400 563095569 /nfs/dbraw/zinc/09/55/69/563095569.db2.gz PADINSMRACGWMQ-KVSKMBFKSA-N 0 0 440.565 4.418 1 0 IIAFRN CCOC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(OC)cc2)CC1 ZINC000037526200 563095886 /nfs/dbraw/zinc/09/58/86/563095886.db2.gz MSJQHMUWKDWBGT-UHFFFAOYSA-N 0 0 426.538 4.175 1 0 IIAFRN CC1(C)c2[nH]nc(Nc3ncnc4ccsc43)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1 ZINC000038226360 563097030 /nfs/dbraw/zinc/09/70/30/563097030.db2.gz OAZGQVQGZOYMDV-PBHICJAKSA-N 0 0 445.552 4.474 1 0 IIAFRN O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c32)cc1)c1cccc(Br)c1 ZINC000040421308 563102254 /nfs/dbraw/zinc/10/22/54/563102254.db2.gz AHLPIFAYJYQNTQ-UHFFFAOYSA-N 0 0 425.242 4.058 1 0 IIAFRN CC(=O)OC[C@@]12CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]3C(=CC[C@@H]12)CO[C@H]3O ZINC000040575529 563105231 /nfs/dbraw/zinc/10/52/31/563105231.db2.gz JEKWLYYGSPKXIZ-OMEJJKHXSA-N 0 0 446.628 4.461 1 0 IIAFRN C[C@H](C(=O)N[C@@H](C)c1ccccc1)C(=O)N[C@@H]1c2ccccc2-c2ccccc2N(C)C1=O ZINC000040619777 563105642 /nfs/dbraw/zinc/10/56/42/563105642.db2.gz CDCUNFFVHNXVSW-NXMSCROESA-N 0 0 441.531 4.001 1 0 IIAFRN C[C@@H](NC(=O)[C@@H](C)C(=O)N[C@@H]1c2ccccc2-c2ccccc2N(C)C1=O)c1ccccc1 ZINC000040619780 563105658 /nfs/dbraw/zinc/10/56/58/563105658.db2.gz CDCUNFFVHNXVSW-QZTZHPFYSA-N 0 0 441.531 4.001 1 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563109428 /nfs/dbraw/zinc/10/94/28/563109428.db2.gz QYQCLURTXGCORG-UHFFFAOYSA-N 0 0 432.904 4.445 1 0 IIAFRN COc1ccc(OCCCN(CC(=O)NCc2ccccc2)Cc2ccccc2)cc1OC ZINC000040943346 563113608 /nfs/dbraw/zinc/11/36/08/563113608.db2.gz MAWKKMVAIDROIA-UHFFFAOYSA-N 0 0 448.563 4.291 1 0 IIAFRN CC(=O)Nc1ccc(C[C@H]2N[C@H](C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)CS2)cc1 ZINC000040979511 563115608 /nfs/dbraw/zinc/11/56/08/563115608.db2.gz JIIHJUDJVZGBPD-DQEYMECFSA-N 0 0 443.572 4.429 1 0 IIAFRN CCCCNC(=O)c1cc(I)ccc1NC(=O)c1cccs1 ZINC000042921096 563116195 /nfs/dbraw/zinc/11/61/95/563116195.db2.gz UCRSHBLPZUUIPX-UHFFFAOYSA-N 0 0 428.295 4.135 1 0 IIAFRN COc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1O[C@H]1CCOC1 ZINC000043011358 563116546 /nfs/dbraw/zinc/11/65/46/563116546.db2.gz YFPGZZRWTYUBTB-AWEZNQCLSA-N 0 0 442.928 4.133 3 0 IIAFRN COc1ccc(Nc2nc(Br)cn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1 ZINC000043021335 563117200 /nfs/dbraw/zinc/11/72/00/563117200.db2.gz WKFBQUBJJKWBIJ-MRVPVSSYSA-N 0 0 433.228 4.143 1 0 IIAFRN CNS(=O)(=O)c1cccc(NC(=O)c2cc3c(C)nn(C4CCCCC4)c3s2)c1 ZINC000043102217 563118669 /nfs/dbraw/zinc/11/86/69/563118669.db2.gz PDKLJIBHLYFTHJ-UHFFFAOYSA-N 0 0 432.571 4.072 1 0 IIAFRN O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(OCCCN2CCOCC2)c1 ZINC000043120189 563118829 /nfs/dbraw/zinc/11/88/29/563118829.db2.gz QUMNKWHMKZIVEE-UHFFFAOYSA-N 0 0 440.437 4.127 1 0 IIAFRN CCn1c2c(cnn2-c2ccc(F)cc2)c(Oc2cc(C(=O)NC3CC3)ccc2C)cc1=O ZINC000043120232 563118854 /nfs/dbraw/zinc/11/88/54/563118854.db2.gz QOPXETBXXJMWAF-UHFFFAOYSA-N 0 0 446.482 4.339 1 0 IIAFRN O=C([O-])c1cc(C[N@@H+]2CCc3ccccc3[C@@H]2c2ccccc2F)c2ccccn2c1=O ZINC000043207353 563119658 /nfs/dbraw/zinc/11/96/58/563119658.db2.gz XZJFLYUQOIFSKZ-XMMPIXPASA-N 0 0 428.463 4.285 1 0 IIAFRN Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3nc(Nc4ccccc4)ncc3C)c[nH]2)c1 ZINC000045245785 563126654 /nfs/dbraw/zinc/12/66/54/563126654.db2.gz UOENDEBKABBLDM-JOCHJYFZSA-N 0 0 427.508 4.296 1 0 IIAFRN COC(=O)c1ccc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)nc1 ZINC000045253571 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ZINC000012029034 562980389 /nfs/dbraw/zinc/98/03/89/562980389.db2.gz OCFNVAXSEAOHON-GOSISDBHSA-N 0 0 440.883 4.132 1 0 IIAFRN O=C(CCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000012360861 562981821 /nfs/dbraw/zinc/98/18/21/562981821.db2.gz XLEJEDIZKJRBMJ-SANMLTNESA-N 0 0 438.483 4.321 1 0 IIAFRN O=C(NCc1cccc(Br)c1)[C@H]1CC(c2ccccc2C(F)(F)F)=NO1 ZINC000012466660 562982230 /nfs/dbraw/zinc/98/22/30/562982230.db2.gz AVIKCXNNUXIQJP-MRXNPFEDSA-N 0 0 427.220 4.277 3 0 IIAFRN COc1ccccc1CNC(=O)[C@@H]1C[C@@H]2Cn3c4cc(Cl)c(Cl)cc4nc3[C@@H]2N1C ZINC000012509367 562982569 /nfs/dbraw/zinc/98/25/69/562982569.db2.gz VZPCDWSJPBHUQK-ORPRQENYSA-N 0 0 445.350 4.043 3 0 IIAFRN O=C(Nc1ccnn1C1CCN(C(=O)c2cscn2)CC1)Nc1ccccc1Cl ZINC000012716070 562982986 /nfs/dbraw/zinc/98/29/86/562982986.db2.gz XWGUKQUPZWBFRV-UHFFFAOYSA-N 0 0 430.921 4.114 3 0 IIAFRN CC(C)=CC[C@@]12Oc3cc(O)ccc3[C@@]1(O)Oc1cc3c(c(O)c1C2=O)C=CC(C)(C)O3 ZINC000013108868 562984426 /nfs/dbraw/zinc/98/44/26/562984426.db2.gz GPSKVSZZHKDRDQ-LOSJGSFVSA-N 0 0 436.460 4.190 3 0 IIAFRN O=C(NC[C@@H]1CCCO1)c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F ZINC000013124137 562984841 /nfs/dbraw/zinc/98/48/41/562984841.db2.gz DBRZLZGTFINYHF-MELADBBJSA-N 0 0 446.832 4.245 1 0 IIAFRN CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1cc[nH]n1)c1cccc(OC)c1 ZINC000013150726 562985448 /nfs/dbraw/zinc/98/54/48/562985448.db2.gz AHKHCOSJCHTAOQ-IBGZPJMESA-N 0 0 426.542 4.173 3 0 IIAFRN COc1cc2c(cc1OC)CN(CCn1c(=O)c3ccccc3nc1-c1ccccc1)CC2 ZINC000013438270 562986066 /nfs/dbraw/zinc/98/60/66/562986066.db2.gz YNBCNARTMALJEM-UHFFFAOYSA-N 0 0 441.531 4.139 1 0 IIAFRN [O-][n+]1ccc(C[C@@H](c2ccc(CO)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000013442097 562986511 /nfs/dbraw/zinc/98/65/11/562986511.db2.gz XGBRBTLQKWWZHQ-SFHVURJKSA-N 0 0 437.389 4.390 1 0 IIAFRN CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cccn3C)CC2)cc1 ZINC000013444615 562986850 /nfs/dbraw/zinc/98/68/50/562986850.db2.gz CJXQVUBYAQWRHD-UHFFFAOYSA-N 0 0 425.573 4.015 1 0 IIAFRN CCOc1cc2ncnc(Nc3cccc(-c4csc(C(N)=O)n4)c3)c2cc1OCC ZINC000013490784 562990286 /nfs/dbraw/zinc/99/02/86/562990286.db2.gz JDHKWXHVXJDOJD-UHFFFAOYSA-N 0 0 435.509 4.393 1 0 IIAFRN CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C(=O)NOC)cc1 ZINC000013493353 562990904 /nfs/dbraw/zinc/99/09/04/562990904.db2.gz AFARJNDKGQKGII-UHFFFAOYSA-N 0 0 427.932 4.378 1 0 IIAFRN O=C(NCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000013559279 562993922 /nfs/dbraw/zinc/99/39/22/562993922.db2.gz DEEZRURXLJCASJ-DEOSSOPVSA-N 0 0 439.471 4.072 1 0 IIAFRN CS(=O)(=O)c1ccc(-n2nc(COc3ccc4c(c3)OCO4)cc2-c2ccccc2)cc1 ZINC000013585687 562995178 /nfs/dbraw/zinc/99/51/78/562995178.db2.gz BVHCPVREOGFUNX-UHFFFAOYSA-N 0 0 448.500 4.251 1 0 IIAFRN O=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccc(C(F)(F)F)cc1 ZINC000013601586 562996831 /nfs/dbraw/zinc/99/68/31/562996831.db2.gz WLXOQOCKAPACAU-HXUWFJFHSA-N 0 0 441.384 4.390 1 0 IIAFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c(C(=O)NCc3ccccn3)n[nH]c12 ZINC000013672659 563000001 /nfs/dbraw/zinc/00/00/01/563000001.db2.gz HUEZAYQWEHAOOR-UYDMNARISA-N 0 0 428.536 4.010 1 0 IIAFRN COC(=O)CCCCN(C(=O)C(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682572 563001050 /nfs/dbraw/zinc/00/10/50/563001050.db2.gz KOMQBSDRYCOQSM-UHFFFAOYSA-N 0 0 443.384 4.331 1 0 IIAFRN CN1Cc2ccccc2[C@@H](c2ccccc2)N=C1OCc1ccc(NS(C)(=O)=O)cc1 ZINC000013741980 563003331 /nfs/dbraw/zinc/00/33/31/563003331.db2.gz VFUWIUMIQOHXBB-HSZRJFAPSA-N 0 0 435.549 4.166 1 0 IIAFRN CC[C@H](COC)N(C)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br ZINC000013794787 563007132 /nfs/dbraw/zinc/00/71/32/563007132.db2.gz ITXJKAINERXQNZ-OAHLLOKOSA-N 0 0 447.381 4.266 1 0 IIAFRN CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 ZINC000013813367 563009011 /nfs/dbraw/zinc/00/90/11/563009011.db2.gz MESCZZRDZFQCFT-OAQYLSRUSA-N 0 0 439.357 4.152 1 0 IIAFRN CCCCc1nn([C@H](C)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832672 563011390 /nfs/dbraw/zinc/01/13/90/563011390.db2.gz HZRZZXFVGPKWLK-QGZVFWFLSA-N 0 0 431.544 4.254 1 0 IIAFRN Ic1nc2c(ncn2Cc2ccccc2)c(NCc2ccccc2)n1 ZINC000013834617 563012054 /nfs/dbraw/zinc/01/20/54/563012054.db2.gz LXGQFNDEOFWVRM-UHFFFAOYSA-N 0 0 441.276 4.091 1 0 IIAFRN CNC(=O)N1CCN(Cc2ccc(-c3ccn4c(c3)ncc4-c3ccccc3)cc2)CC1 ZINC000014944987 563015231 /nfs/dbraw/zinc/01/52/31/563015231.db2.gz YGQOGVAIMSUGMK-UHFFFAOYSA-N 0 0 425.536 4.125 1 0 IIAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)[C@H]1Sc1ccccc1 ZINC000026174533 563029451 /nfs/dbraw/zinc/02/94/51/563029451.db2.gz JHHZKKVMHFMOCZ-SIKLNZKXSA-N 0 0 440.565 4.042 1 0 IIAFRN COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4cccc(C)c4)n3)cc2)cc1 ZINC000026385656 563031546 /nfs/dbraw/zinc/03/15/46/563031546.db2.gz GDQBWTIZBKXGCR-UHFFFAOYSA-N 0 0 434.521 4.239 1 0 IIAFRN CC(C)(COCC(=O)[O-])C[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000026659705 563034949 /nfs/dbraw/zinc/03/49/49/563034949.db2.gz LDGXKKJTTYCWMP-QHCPKHFHSA-N 0 0 430.976 4.174 1 0 IIAFRN O=C1CCCN1CCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026670824 563035358 /nfs/dbraw/zinc/03/53/58/563035358.db2.gz YWYGXPHDDJVFRM-ISKFKSNPSA-N 0 0 441.978 4.296 1 0 IIAFRN CC(=O)O[C@@H]1[C@@H](OC(=O)c2cccc(Cl)c2)c2c(ccc3ccc(=O)oc32)OC1(C)C ZINC000027313528 563041406 /nfs/dbraw/zinc/04/14/06/563041406.db2.gz GGNYRSDYHMKKHF-LEWJYISDSA-N 0 0 442.851 4.447 1 0 IIAFRN CC(=O)O[C@H]1[C@H](OC(=O)c2cccc(Cl)c2)c2c(ccc3ccc(=O)oc32)OC1(C)C ZINC000027313546 563041426 /nfs/dbraw/zinc/04/14/26/563041426.db2.gz GGNYRSDYHMKKHF-RTWAWAEBSA-N 0 0 442.851 4.447 1 0 IIAFRN COC(=O)Nc1nc2cc(C(=O)c3cc(CC(=O)OCc4ccccc4)cs3)ccc2[nH]1 ZINC000027412623 563041903 /nfs/dbraw/zinc/04/19/03/563041903.db2.gz UPSZUFCDHDURFZ-UHFFFAOYSA-N 0 0 449.488 4.320 1 0 IIAFRN CCCc1c(C(=O)OC)c(C(=O)OC)cc2c1C(=O)C[C@@H]1[C@@](C)(C(=O)OC)CCC[C@]21C ZINC000027524577 563043106 /nfs/dbraw/zinc/04/31/06/563043106.db2.gz FMKDHUMNBYZVHN-MUEKUWCCSA-N 0 0 444.524 4.036 1 0 IIAFRN CCOC(=O)c1csc2nc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)n12 ZINC000027559748 563044130 /nfs/dbraw/zinc/04/41/30/563044130.db2.gz DAWMTLYDEHXOQA-UHFFFAOYSA-N 0 0 426.519 4.310 1 0 IIAFRN CCCO[C@@]1(c2ccccc2)c2ccccc2C(=O)N1[C@@H](Cc1ccc(O)cc1)C(=O)OC ZINC000028135702 563051552 /nfs/dbraw/zinc/05/15/52/563051552.db2.gz CYRRIZADGIHBIE-IGKIAQTJSA-N 0 0 445.515 4.260 1 0 IIAFRN CC(C)[C@H](NC(=O)[C@H]1[C@@H](c2ccccc2)N1Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000028530227 563057445 /nfs/dbraw/zinc/05/74/45/563057445.db2.gz RPOWSWXHRMOKOW-RJBCXZGHSA-N 0 0 442.559 4.496 1 0 IIAFRN COc1cccc(CNc2n[nH]c(-c3cccnc3Nc3cc(OC)cc(OC)c3)n2)c1 ZINC000028530275 563057570 /nfs/dbraw/zinc/05/75/70/563057570.db2.gz RPIUOKRPYRPZNO-UHFFFAOYSA-N 0 0 432.484 4.248 1 0 IIAFRN CCOc1cc(OCC)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1 ZINC000028563499 563057684 /nfs/dbraw/zinc/05/76/84/563057684.db2.gz MWOSGLAQFXIQPU-UHFFFAOYSA-N 0 0 446.916 4.314 1 0 IIAFRN O=C1[C@H]2N=C(c3ccccc3Cl)N(c3ccc(Cl)cc3)[C@@H]2N=CN1CC(F)(F)F ZINC000028568465 563058487 /nfs/dbraw/zinc/05/84/87/563058487.db2.gz BBUPTNCPDJNCQD-RDJZCZTQSA-N 0 0 441.240 4.388 1 0 IIAFRN CC(=O)Nc1ccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)cc1 ZINC000028645245 563060710 /nfs/dbraw/zinc/06/07/10/563060710.db2.gz BXVXTQKQOYYDBA-UHFFFAOYSA-N 0 0 429.402 4.127 1 0 IIAFRN O=Cc1ccc(OC[C@@H]2COc3cc(Br)c(Br)cc3O2)cc1 ZINC000028714389 563063277 /nfs/dbraw/zinc/06/32/77/563063277.db2.gz OSJIZRIHEAJTJU-GFCCVEGCSA-N 0 0 428.076 4.243 1 0 IIAFRN Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cc(C[S@@](C)=O)no1 ZINC000028767985 563064192 /nfs/dbraw/zinc/06/41/92/563064192.db2.gz VVTAKUIBJOAQEA-PMERELPUSA-N 0 0 443.447 4.250 1 0 IIAFRN CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1C[C@H]2C[C@@H]1CO2)c1ccccc1 ZINC000028827234 563066728 /nfs/dbraw/zinc/06/67/28/563066728.db2.gz OMTNBICGDXPNJX-OTPAQWSUSA-N 0 0 439.506 4.070 1 0 IIAFRN Cc1ccc(-c2nn3c(NC(=O)c4cccc(Cl)c4)nc4ccccc4n3c2=O)cc1 ZINC000028862586 563066848 /nfs/dbraw/zinc/06/68/48/563066848.db2.gz JFRHIMKWWJQUOG-UHFFFAOYSA-N 0 0 429.867 4.223 1 0 IIAFRN Cc1ccc(-c2ncc(C(=O)N[C@@H](C(N)=O)c3ccccc3)nc2-c2ccc(C)cc2)cc1 ZINC000028900422 563069028 /nfs/dbraw/zinc/06/90/28/563069028.db2.gz BJNXBPDMKWOHSJ-RUZDIDTESA-N 0 0 436.515 4.384 1 0 IIAFRN COCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12 ZINC000028901023 563069085 /nfs/dbraw/zinc/06/90/85/563069085.db2.gz RSIUAJHRAOKMFS-UHFFFAOYSA-N 0 0 446.486 4.173 1 0 IIAFRN CC1CCN(C(=O)c2cc(CS(=O)(=O)c3c(Cl)cccc3Cl)ccn2)CC1 ZINC000029050206 563072940 /nfs/dbraw/zinc/07/29/40/563072940.db2.gz OKVZFCYECUVFHP-UHFFFAOYSA-N 0 0 427.353 4.234 1 0 IIAFRN CC(C)(C)OC(=O)N[C@]12CC[C@H](CCCC1)[C@@H]2NS(=O)(=O)c1ccc(Cl)s1 ZINC000029128451 563075118 /nfs/dbraw/zinc/07/51/18/563075118.db2.gz ALYQLYNHAPURPD-QITLCBANSA-N 0 0 435.011 4.296 1 0 IIAFRN CS(=O)(=O)c1ccc(-c2nc(NCCc3cccs3)cc(C(F)(F)F)n2)cc1 ZINC000029132766 563075874 /nfs/dbraw/zinc/07/58/74/563075874.db2.gz KRNYBMFTTUYFRS-UHFFFAOYSA-N 0 0 427.473 4.282 1 0 IIAFRN O=C(NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc([C@@H]2CN3CCSC3=N2)c1 ZINC000029394147 563079124 /nfs/dbraw/zinc/07/91/24/563079124.db2.gz HGGCETLUDIYCKT-INIZCTEOSA-N 0 0 434.443 4.127 1 0 IIAFRN C[C@@H](O)c1cnc(N2CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c(Cl)c1 ZINC000034642399 563086689 /nfs/dbraw/zinc/08/66/89/563086689.db2.gz DQGYMDLWMZMJJV-LLVKDONJSA-N 0 0 425.842 4.010 1 0 IIAFRN COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1 ZINC000036384325 563094301 /nfs/dbraw/zinc/09/43/01/563094301.db2.gz QSFFXLNOXQXYKF-RBBKRZOGSA-N 0 0 436.483 4.101 3 0 IIAFRN C[C@@H](C(=O)NCC(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000038349153 563097504 /nfs/dbraw/zinc/09/75/04/563097504.db2.gz WATBTFKUISZCGK-QGZVFWFLSA-N 0 0 440.540 4.249 1 0 IIAFRN CN(C)C(=O)c1cccc(Nc2nsnc2N[C@H](c2ccccc2)C(F)(F)F)c1O ZINC000040393459 563100219 /nfs/dbraw/zinc/10/02/19/563100219.db2.gz NCGKJISZBYAIJV-OAHLLOKOSA-N 0 0 437.447 4.405 1 0 IIAFRN CCOc1ccc2[nH]c(-c3cccc(OC)c3)c(C3=C(Br)C(=O)NC3=O)c2c1 ZINC000040403585 563101100 /nfs/dbraw/zinc/10/11/00/563101100.db2.gz OWSPZJQCZMFZDM-UHFFFAOYSA-N 0 0 441.281 4.005 1 0 IIAFRN CCOC(=O)C1=NO[C@H](COc2cc(C(F)(F)F)nc3c2cccc3C(F)(F)F)C1 ZINC000040424373 563102960 /nfs/dbraw/zinc/10/29/60/563102960.db2.gz OPUCYJMGCXWRHU-VIFPVBQESA-N 0 0 436.308 4.359 1 0 IIAFRN COc1cccc(CN2C[C@@]3(CC(C)(C)Oc4ccc(Br)cc43)OCC2=O)c1 ZINC000040861791 563108215 /nfs/dbraw/zinc/10/82/15/563108215.db2.gz MBDYMUQZVVFDSM-JOCHJYFZSA-N 0 0 446.341 4.273 1 0 IIAFRN CCCC[C@H](CC)C(=O)OC[C@]1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1 ZINC000040897405 563110553 /nfs/dbraw/zinc/11/05/53/563110553.db2.gz QLXMJKAROKOWGA-OSZUCUMASA-N 0 0 439.346 4.270 1 0 IIAFRN N=C1SC(=Cc2c[nH]nc2-c2ccc(Br)cc2)C(=O)N1c1nccs1 ZINC000040916956 563111489 /nfs/dbraw/zinc/11/14/89/563111489.db2.gz KNMSYBDYHKPNBO-KBEFMPHXSA-N 0 0 432.328 4.351 1 0 IIAFRN CC(=O)c1cc(OCc2ccc(Cl)c(Cl)c2)c(=O)n2c1CC[C@H]2C(=O)N1CCCC1 ZINC000040917251 563111505 /nfs/dbraw/zinc/11/15/05/563111505.db2.gz KJXAAGWOFCACBD-IBGZPJMESA-N 0 0 449.334 4.046 1 0 IIAFRN CCCO[C@@H]1C[C@H](c2ccccc2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 ZINC000040917659 563111553 /nfs/dbraw/zinc/11/15/53/563111553.db2.gz LEVOLEGATXVRNY-UYAOXDASSA-N 0 0 428.920 4.239 1 0 IIAFRN Cc1ccsc1[C@@H]1C(C(=O)N2CCN(c3ccc(F)cc3)CC2)=C(C)Nc2ccnn21 ZINC000040935075 563112540 /nfs/dbraw/zinc/11/25/40/563112540.db2.gz SKAACXGDHBJQHQ-NRFANRHFSA-N 0 0 437.544 4.030 1 0 IIAFRN CCn1c2ccncc2c2cc(S(=O)(=O)Nc3cc(OC)c(OC)c(OC)c3)ccc21 ZINC000040936400 563112821 /nfs/dbraw/zinc/11/28/21/563112821.db2.gz YIEVRCSEYNQJTR-UHFFFAOYSA-N 0 0 441.509 4.036 1 0 IIAFRN Cc1cc(I)ccc1Nc1c(F)c(F)ccc1-c1nnc(N)o1 ZINC000042888324 563116016 /nfs/dbraw/zinc/11/60/16/563116016.db2.gz CFBVQEZLISVQOX-UHFFFAOYSA-N 0 0 428.180 4.254 1 0 IIAFRN O=C(Nc1ccccc1Br)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 ZINC000043011535 563116540 /nfs/dbraw/zinc/11/65/40/563116540.db2.gz SUKBWOVYDAJKTO-SLDRDFCHSA-N 0 0 437.293 4.013 1 0 IIAFRN C[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O ZINC000043014218 563116778 /nfs/dbraw/zinc/11/67/78/563116778.db2.gz XHTRUFHCZQQMOM-GFCCVEGCSA-N 0 0 438.833 4.408 1 0 IIAFRN CS(=O)(=O)c1ccc(-c2cnc(Cc3ccccc3)[n+]([O-])c2-c2ccc(F)cc2)cc1 ZINC000043019866 563117091 /nfs/dbraw/zinc/11/70/91/563117091.db2.gz BSXXNWJAWJMLNZ-UHFFFAOYSA-N 0 0 434.492 4.182 1 0 IIAFRN CS(=O)(=O)Nc1ccc(NC(=S)NCCc2ccccc2)cc1Oc1ccccc1 ZINC000043059744 563117552 /nfs/dbraw/zinc/11/75/52/563117552.db2.gz MZYXKCFXKICHPP-UHFFFAOYSA-N 0 0 441.578 4.380 1 0 IIAFRN CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1-2 ZINC000043060605 563117688 /nfs/dbraw/zinc/11/76/88/563117688.db2.gz GNXIOJLJGPGRBY-UHFFFAOYSA-N 0 0 441.434 4.039 1 0 IIAFRN CS(=O)(=O)Nc1ccc(NC(=S)NCc2ccccc2)cc1Oc1ccccc1 ZINC000043080030 563118544 /nfs/dbraw/zinc/11/85/44/563118544.db2.gz JFZIQJFBWPDTOJ-UHFFFAOYSA-N 0 0 427.551 4.337 1 0 IIAFRN C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CCCN(C(=O)NC2CCCCC2)C1 ZINC000045255051 563127221 /nfs/dbraw/zinc/12/72/21/563127221.db2.gz FVOQLVBIUBXWJR-RTBURBONSA-N 0 0 447.587 4.370 1 0 IIAFRN CCCCC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12 ZINC000045255583 563127354 /nfs/dbraw/zinc/12/73/54/563127354.db2.gz VOVABKAMAGNWNV-LJQANCHMSA-N 0 0 449.526 4.423 1 0 IIAFRN CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)s2)CC1 ZINC000053084058 563141024 /nfs/dbraw/zinc/14/10/24/563141024.db2.gz INRFQTYFEDZXNB-UHFFFAOYSA-N 0 0 427.614 4.370 1 0 IIAFRN COc1cc([C@@H]2CC(c3cccc(Br)c3)=NN2C(C)=O)cc(OC)c1OC ZINC000058655488 563145986 /nfs/dbraw/zinc/14/59/86/563145986.db2.gz SZRVVNZEJHWCFG-KRWDZBQOSA-N 0 0 433.302 4.173 1 0 IIAFRN CCc1nc2c(OC[C@@H]3COc4ccccc4O3)cccn2c1N(C)C(=O)c1cccs1 ZINC000061905913 563148490 /nfs/dbraw/zinc/14/84/90/563148490.db2.gz BFFSSIROEAQUNA-INIZCTEOSA-N 0 0 449.532 4.454 3 0 IIAFRN COc1ccc(Cl)cc1Cn1c(C)c(C(=O)N(C)Cc2ccc(F)cc2)sc1=O ZINC000061907488 563148794 /nfs/dbraw/zinc/14/87/94/563148794.db2.gz SQKJHXHMUPYJMM-UHFFFAOYSA-N 0 0 434.920 4.340 3 0 IIAFRN O=C(c1cccs1)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1 ZINC000061923122 563149479 /nfs/dbraw/zinc/14/94/79/563149479.db2.gz IKHMGYDQJYEMFO-FSSWDIPSSA-N 0 0 448.523 4.335 3 0 IIAFRN COc1ccc(OC)c(NC(=O)[C@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)c1 ZINC000061925824 563149820 /nfs/dbraw/zinc/14/98/20/563149820.db2.gz LCGGVFIWOUDQKW-QHCPKHFHSA-N 0 0 442.943 4.409 3 0 IIAFRN CCc1nc2ccc(C(=O)NCC3CCCCC3)cn2c1N(C)C(=O)c1cccc(OC)c1 ZINC000061930187 563150552 /nfs/dbraw/zinc/15/05/52/563150552.db2.gz PCLOVRMYRUBPTE-UHFFFAOYSA-N 0 0 448.567 4.492 3 0 IIAFRN O=S1(=O)c2c(F)cccc2O[C@H](COc2ccccc2)CN1CCc1ccc(F)cc1 ZINC000061931224 563150725 /nfs/dbraw/zinc/15/07/25/563150725.db2.gz SHLWFKBDOHURCH-FQEVSTJZSA-N 0 0 445.487 4.038 3 0 IIAFRN Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Cl)c3)c3ccccc23)no1 ZINC000061949678 563151855 /nfs/dbraw/zinc/15/18/55/563151855.db2.gz BYFJVTLVJDOCMV-UHFFFAOYSA-N 0 0 443.912 4.052 3 0 IIAFRN O=C1OC2(CN1c1cccnn1)CCC(CNc1ccc(-c3ncccc3F)cn1)CC2 ZINC000064549317 563155653 /nfs/dbraw/zinc/15/56/53/563155653.db2.gz ZFALETKFPHQPEV-UHFFFAOYSA-N 0 0 434.475 4.070 1 0 IIAFRN COc1c(F)c(F)cc2c(=O)c(C3N=NC(=S)N3c3ccccc3)cn(C3CC3)c21 ZINC000064549813 563155678 /nfs/dbraw/zinc/15/56/78/563155678.db2.gz QLNGUSGJKCSTMY-UHFFFAOYSA-N 0 0 426.448 4.160 1 0 IIAFRN COc1c(F)c(F)cc2c(=O)c(C3N=NC(=S)N3c3ccccc3C)cn(C3CC3)c21 ZINC000064559416 563155994 /nfs/dbraw/zinc/15/59/94/563155994.db2.gz BNCJURCTYUFBKX-UHFFFAOYSA-N 0 0 440.475 4.468 1 0 IIAFRN Cc1cc(OCCc2ccccc2-n2cnnn2)cc(C(=O)N(CC(C)C)CC(C)C)c1 ZINC000066077610 563157703 /nfs/dbraw/zinc/15/77/03/563157703.db2.gz RSLTUGKWBWSUNX-UHFFFAOYSA-N 0 0 435.572 4.346 1 0 IIAFRN COc1ccccc1CNC(=O)CCOC(=O)c1cc(-c2ccco2)nc2ccccc21 ZINC000066113427 563159182 /nfs/dbraw/zinc/15/91/82/563159182.db2.gz PKVNFIPKPSVCIP-UHFFFAOYSA-N 0 0 430.460 4.367 1 0 IIAFRN COc1ccc(-c2cc(C(=O)N[C@H]3CCCc4c3cnn4-c3ccccc3F)n(C)n2)cc1 ZINC000066114578 563159279 /nfs/dbraw/zinc/15/92/79/563159279.db2.gz JDMDWRLYDBPJEO-FQEVSTJZSA-N 0 0 445.498 4.228 1 0 IIAFRN COc1ccc(CNC(=O)CCOC(=O)c2cc(-c3ccco3)nc3ccccc32)cc1 ZINC000066166009 563159666 /nfs/dbraw/zinc/15/96/66/563159666.db2.gz YUMJBOISZFFMHJ-UHFFFAOYSA-N 0 0 430.460 4.367 1 0 IIAFRN O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1C1CC(F)(F)C1 ZINC000068196622 563161129 /nfs/dbraw/zinc/16/11/29/563161129.db2.gz IWIMOEAKEUYTRF-KRWDZBQOSA-N 0 0 440.368 4.196 1 0 IIAFRN COc1ccc2nc(C)cc(-n3cc(CNC(=O)c4ccc(C(F)(F)F)cc4)nn3)c2c1 ZINC000071295269 563161605 /nfs/dbraw/zinc/16/16/05/563161605.db2.gz LBDQEXQDXRMJOX-UHFFFAOYSA-N 0 0 441.413 4.081 1 0 IIAFRN C[C@@]1([C@H](O)c2ccc(Br)cc2)OC(=S)N(c2ccc(F)c(Cl)c2)C1=O ZINC000072177667 563166121 /nfs/dbraw/zinc/16/61/21/563166121.db2.gz TXXCSMRCEMUUOZ-PBHICJAKSA-N 0 0 444.709 4.382 1 0 IIAFRN Cc1ccc(S(=O)(=O)N2Cc3cnnn3-c3ccc(-c4cccc(F)c4)cc3C2)cc1 ZINC000072139932 563164440 /nfs/dbraw/zinc/16/44/40/563164440.db2.gz RMDFWKKFWSDHIK-UHFFFAOYSA-N 0 0 434.496 4.086 3 0 IIAFRN COc1ccccc1N1CCN(C(=O)c2[nH]c(C(F)(F)F)nc2-c2ccccc2)CC1 ZINC000072140916 563164516 /nfs/dbraw/zinc/16/45/16/563164516.db2.gz XNRCABRZJKODOK-UHFFFAOYSA-N 0 0 430.430 4.067 3 0 IIAFRN CCOC(=O)/C=C1\CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)c(CC)cc4[C@H]3CC[C@]12C ZINC000072142274 563164754 /nfs/dbraw/zinc/16/47/54/563164754.db2.gz ADMKKCPPGQVCLI-JGESOKOASA-N 0 0 447.597 4.177 1 0 IIAFRN C[C@@]1([C@@H](O)c2ccc(Br)cc2)OC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000072142653 563164814 /nfs/dbraw/zinc/16/48/14/563164814.db2.gz FINSMSBVNUTYKR-YOEHRIQHSA-N 0 0 426.719 4.243 1 0 IIAFRN O=C(CSc1nc(CN2CCCc3ccccc32)cc(=O)[nH]1)c1ccc(Cl)cc1 ZINC000072175525 563165416 /nfs/dbraw/zinc/16/54/16/563165416.db2.gz UMUPTJXKXFBDKM-UHFFFAOYSA-N 0 0 425.941 4.351 1 0 IIAFRN Nc1ncc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1-c1ccc(C(F)(F)F)cc1 ZINC000072315812 563168350 /nfs/dbraw/zinc/16/83/50/563168350.db2.gz SOEIQDGWTONCHH-UHFFFAOYSA-N 0 0 427.426 4.489 1 0 IIAFRN CC(C)S(=O)(=O)NCCCCCNc1nc2c(s1)CCSc1ccccc1-2 ZINC000073139358 563168902 /nfs/dbraw/zinc/16/89/02/563168902.db2.gz NTGZSZDMGGXEFU-UHFFFAOYSA-N 0 0 425.645 4.368 1 0 IIAFRN COc1ccc(Nc2cc(N3CCN(c4ccccc4)CC3)nc(N3CCCC3)n2)cc1 ZINC000073161804 563169528 /nfs/dbraw/zinc/16/95/28/563169528.db2.gz RRCQRNGBGBGOTP-UHFFFAOYSA-N 0 0 430.556 4.156 1 0 IIAFRN Cc1ccc(C)c(COc2cc(NC(=O)c3ccco3)ccc2N(C)S(C)(=O)=O)c1 ZINC000073221235 563170625 /nfs/dbraw/zinc/17/06/25/563170625.db2.gz IGSCNBRQBUVBMJ-UHFFFAOYSA-N 0 0 428.510 4.124 1 0 IIAFRN COc1ccc(Oc2c(Cl)cnn(CC(=O)N(c3ccccc3)C(C)C)c2=O)cc1 ZINC000073351233 563172555 /nfs/dbraw/zinc/17/25/55/563172555.db2.gz UYDRJIMJRQINSV-UHFFFAOYSA-N 0 0 427.888 4.139 1 0 IIAFRN COc1ccc(/C=C(/[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)[N+](=O)[O-])cc1 ZINC000084670632 563175238 /nfs/dbraw/zinc/17/52/38/563175238.db2.gz HOBARODXGCPIQP-AEUZFIIDSA-N 0 0 438.505 4.341 1 0 IIAFRN Cc1cccc(N2CCN(C[C@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)c1C ZINC000084688860 563176078 /nfs/dbraw/zinc/17/60/78/563176078.db2.gz MGPNVGWVWYINQN-DEOSSOPVSA-N 0 0 444.575 4.096 1 0 IIAFRN COc1cc(C2=NO[C@@H](c3nc4c(C)cc(Cl)cc4c(=O)o3)C2)cc(OC)c1OC ZINC000084704564 563176726 /nfs/dbraw/zinc/17/67/26/563176726.db2.gz VVVOELLQGPRRDV-QGZVFWFLSA-N 0 0 430.844 4.041 1 0 IIAFRN COCCNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC(F)(F)C2 ZINC000095558866 563181914 /nfs/dbraw/zinc/18/19/14/563181914.db2.gz JPVZEZAJUNSTNS-UHFFFAOYSA-N 0 0 428.888 4.154 1 0 IIAFRN O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccccc1-c1ccccc1 ZINC000095560620 563182252 /nfs/dbraw/zinc/18/22/52/563182252.db2.gz MJPHZXIWWOTKGT-UHFFFAOYSA-N 0 0 448.544 4.213 1 0 IIAFRN COC(=O)C(C)(C)[C@H](c1ccc(Nc2cc(OC)c(OC)c(OC)c2)cc1)n1ccnc1 ZINC000095562829 563182748 /nfs/dbraw/zinc/18/27/48/563182748.db2.gz SFBZZBVJJZCPGW-QFIPXVFZSA-N 0 0 439.512 4.441 1 0 IIAFRN CN1OC[C@@H]2CN(C(=O)CCc3ccccc3)[C@H](c3ccccc3Br)C[C@@H]21 ZINC000095567777 563183766 /nfs/dbraw/zinc/18/37/66/563183766.db2.gz KTEFEOZHLNMOQF-YYWHXJBOSA-N 0 0 429.358 4.217 3 0 IIAFRN CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Cl)[C@H]1c1cccc(Cl)c1 ZINC000095569581 563184160 /nfs/dbraw/zinc/18/41/60/563184160.db2.gz UTBSRMBPBHECBJ-SFHVURJKSA-N 0 0 426.321 4.229 3 0 IIAFRN Cn1cc2c(n1)nc(N(Cc1ccccc1)Cc1ccccc1)n1nc(-c3ccco3)nc21 ZINC000095575671 563185724 /nfs/dbraw/zinc/18/57/24/563185724.db2.gz JFCOJDOZDJSKRE-UHFFFAOYSA-N 0 0 435.491 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441.531 4.474 1 0 IIAFRN COc1cc2c(cc1OC)[C@@H](CN1CCN(c3cccc(C(F)(F)F)c3)CC1)OCC2 ZINC000027889956 563047991 /nfs/dbraw/zinc/04/79/91/563047991.db2.gz PEVWXJWNPJTIKL-JOCHJYFZSA-N 0 0 436.474 4.159 1 0 IIAFRN C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCN(C(=O)OC(C)(C)C)CC3)[C@@H]12 ZINC000028008425 563049582 /nfs/dbraw/zinc/04/95/82/563049582.db2.gz UGIKUWKKYSFRTQ-VTJKKSGASA-N 0 0 434.621 4.323 1 0 IIAFRN FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cncn3)nc21)[C@H]1CCCCN1 ZINC000028527904 563057056 /nfs/dbraw/zinc/05/70/56/563057056.db2.gz YRSRRAAXPPLRKW-HXUWFJFHSA-N 0 0 438.482 4.189 1 0 IIAFRN Fc1ccc(CNc2ncccc2-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)cc1F ZINC000028529911 563057477 /nfs/dbraw/zinc/05/74/77/563057477.db2.gz YARDOWPRIVECOS-UHFFFAOYSA-N 0 0 436.422 4.272 1 0 IIAFRN CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)[C@H]1CCCN1Cc1cccc(C(=O)[O-])c1 ZINC000028564836 563057912 /nfs/dbraw/zinc/05/79/12/563057912.db2.gz WRZADKJELFGQCS-CLJLJLNGSA-N 0 0 446.591 4.474 1 0 IIAFRN 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ZINC000034875810 563088312 /nfs/dbraw/zinc/08/83/12/563088312.db2.gz OWNGEEWYGFANOW-UHFFFAOYSA-N 0 0 432.524 4.181 1 0 IIAFRN CCCN1C(=O)c2ccccc2[C@]1(OCCN1CCNC1=O)c1ccc(C(C)(C)C)cc1 ZINC000035064282 563089096 /nfs/dbraw/zinc/08/90/96/563089096.db2.gz AVSYNNLCEUXTGB-AREMUKBSSA-N 0 0 435.568 4.093 1 0 IIAFRN COc1c(-c2ccc3c(c2)CC[NH2+]C3)c(F)cc2c(=O)c3c([O-])nsc3n(C3CC3)c21 ZINC000035090199 563089332 /nfs/dbraw/zinc/08/93/32/563089332.db2.gz LYOJRODQNKBRCL-UHFFFAOYSA-N 0 0 437.496 4.112 1 0 IIAFRN Cc1ccc(I)cc1Nc1ncc2ccn(-c3ccccn3)c2n1 ZINC000036348621 563093047 /nfs/dbraw/zinc/09/30/47/563093047.db2.gz GCGNWFDGTUKVBI-UHFFFAOYSA-N 0 0 427.249 4.472 1 0 IIAFRN COC(=O)C1=C(C)N2C[C@@H](C)O[C@]2(C)[C@H](C(=O)OC(C)(C)C)[C@H]1c1cccc(Cl)c1 ZINC000036444930 563095340 /nfs/dbraw/zinc/09/53/40/563095340.db2.gz LXABUSHERRBUIT-PXKCUTHRSA-N 0 0 435.948 4.279 1 0 IIAFRN CC1(C)Cc2c(c(C(F)F)nn2-c2ccc(C(N)=O)c(NC3CCSCC3)c2)C(=O)C1 ZINC000036741080 563095779 /nfs/dbraw/zinc/09/57/79/563095779.db2.gz NHINEJBPKYMQBF-UHFFFAOYSA-N 0 0 448.539 4.371 1 0 IIAFRN CCCCc1nc(C(=O)c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCCC)n1 ZINC000040791313 563106844 /nfs/dbraw/zinc/10/68/44/563106844.db2.gz GUJMUDHMYOMRDN-UHFFFAOYSA-N 0 0 429.528 4.499 1 0 IIAFRN CC(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC/C=C/c4ccccc4)[C@]2(C)[C@H]1O)C(C)(C)O3 ZINC000040846025 563107460 /nfs/dbraw/zinc/10/74/60/563107460.db2.gz BFDBVGLITSPRSU-UZNBSUMUSA-N 0 0 428.569 4.381 1 0 IIAFRN COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5ccoc5c4)CC3)nc(N)n2)cc1 ZINC000040859887 563107908 /nfs/dbraw/zinc/10/79/08/563107908.db2.gz JKTNGYUVTBQDLO-UHFFFAOYSA-N 0 0 442.519 4.424 1 0 IIAFRN O=C(Nc1ccc(Cl)cc1)N1CCC[C@@H]1C(=O)N(CCO)Cc1cccc(Cl)c1 ZINC000040866117 563108779 /nfs/dbraw/zinc/10/87/79/563108779.db2.gz XCTQIFAGECJUSG-LJQANCHMSA-N 0 0 436.339 4.011 1 0 IIAFRN CCCC(CCC)C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1 ZINC000040873254 563109091 /nfs/dbraw/zinc/10/90/91/563109091.db2.gz WAYXGQQAAJBVKY-LRJKXPEMSA-N 0 0 444.446 4.406 1 0 IIAFRN CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@@H](C(=O)NC)[C@H]1c1ccccc1Cl ZINC000040873586 563109192 /nfs/dbraw/zinc/10/91/92/563109192.db2.gz FKMJBQGBDGNAAN-OALUTQOASA-N 0 0 439.968 4.291 1 0 IIAFRN O=C(Nc1ccc(O)cc1)c1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1 ZINC000040913925 563111189 /nfs/dbraw/zinc/11/11/89/563111189.db2.gz YEMINPRKZXPXRI-UHFFFAOYSA-N 0 0 431.492 4.103 1 0 IIAFRN CCCO[C@@H]1C[C@@H](c2ccccc2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 ZINC000040917661 563111567 /nfs/dbraw/zinc/11/15/67/563111567.db2.gz LEVOLEGATXVRNY-AZUAARDMSA-N 0 0 428.920 4.239 1 0 IIAFRN CCSC(=S)SCC(=O)c1ccc(CC(=O)NCCOc2ccccc2)s1 ZINC000040934088 563112280 /nfs/dbraw/zinc/11/22/80/563112280.db2.gz WJUOYRHRYZIBNE-UHFFFAOYSA-N 0 0 439.649 4.440 1 0 IIAFRN C[C@@H](Oc1cc(-c2cnc3ccc(CO)cn32)sc1C(N)=O)c1ccccc1Cl ZINC000043011768 563116552 /nfs/dbraw/zinc/11/65/52/563116552.db2.gz BMJXYGYKLFZMCK-GFCCVEGCSA-N 0 0 427.913 4.447 1 0 IIAFRN C[C@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CO ZINC000044388437 563122079 /nfs/dbraw/zinc/12/20/79/563122079.db2.gz DUCRVTKCYSCQLO-IXEWRKOVSA-N 0 0 448.688 4.405 1 0 IIAFRN COc1cccc(Nc2c(C(N)=O)cnc3ccc(-c4ccc([S@@](C)=O)cc4)cc32)c1 ZINC000045186866 563122811 /nfs/dbraw/zinc/12/28/11/563122811.db2.gz KUTJSXALNHHPCB-HKBQPEDESA-N 0 0 431.517 4.490 1 0 IIAFRN Cc1c[nH]c2ncnc(N3C[C@@H](C)N(C(=O)Nc4cccc(Br)c4)[C@@H](C)C3)c12 ZINC000045260183 563127654 /nfs/dbraw/zinc/12/76/54/563127654.db2.gz GRLGLNJPPWPUSU-OKILXGFUSA-N 0 0 443.349 4.160 1 0 IIAFRN O=S(=O)(c1ncc(Cl)s1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1 ZINC000045262118 563127943 /nfs/dbraw/zinc/12/79/43/563127943.db2.gz VONONKABRHIFEM-OAHLLOKOSA-N 0 0 428.873 4.125 1 0 IIAFRN COc1cc2nccc(OC(=O)c3cccc(I)c3)c2c(OC)c1 ZINC000045299067 563128985 /nfs/dbraw/zinc/12/89/85/563128985.db2.gz ASXIMJDNSOWFDO-UHFFFAOYSA-N 0 0 435.217 4.076 1 0 IIAFRN Cc1cccc2[nH]c(-c3ccc(-c4ccc(NC(=O)CN5CCN(C)CC5)cc4)cc3)nc21 ZINC000045335302 563131243 /nfs/dbraw/zinc/13/12/43/563131243.db2.gz AMIPVNAMAMGGED-UHFFFAOYSA-N 0 0 439.563 4.391 1 0 IIAFRN CC(C)CC(CC(C)C)C(=O)OC[C@@]1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1 ZINC000045495567 563134317 /nfs/dbraw/zinc/13/43/17/563134317.db2.gz ADNDQUKOVGKCGQ-CZBISXOWSA-N 0 0 441.568 4.491 1 0 IIAFRN CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccccc1F ZINC000049034115 563136077 /nfs/dbraw/zinc/13/60/77/563136077.db2.gz DWHCERFYSXMJLW-DHLKQENFSA-N 0 0 434.559 4.370 1 0 IIAFRN CC(C)Oc1ccccc1N1CCN(Cc2cc(C(=O)N3CCCCC3)cs2)CC1 ZINC000053045773 563140944 /nfs/dbraw/zinc/14/09/44/563140944.db2.gz IDMGFFRFALKXDG-UHFFFAOYSA-N 0 0 427.614 4.484 1 0 IIAFRN CC[C@@H](C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1 ZINC000053231057 563141395 /nfs/dbraw/zinc/14/13/95/563141395.db2.gz CERMMWURJWEJSR-OAQYLSRUSA-N 0 0 438.616 4.037 1 0 IIAFRN Cc1cc(C)cc(Cn2c3ccc(NC(=O)NCc4ccc(F)cc4)cc3c(=O)n2C)c1 ZINC000061902295 563147755 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563161866 /nfs/dbraw/zinc/16/18/66/563161866.db2.gz XFBJADNNQPQBIW-UHFFFAOYSA-N 0 0 446.935 4.201 1 0 IIAFRN CS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3ccccc3)cc2-c2ccccc2)cc1 ZINC000071330472 563162431 /nfs/dbraw/zinc/16/24/31/563162431.db2.gz XDQFITMNLDASHJ-UHFFFAOYSA-N 0 0 446.532 4.265 1 0 IIAFRN O=C(Nc1ccc(F)cc1)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072141499 563164730 /nfs/dbraw/zinc/16/47/30/563164730.db2.gz BHHSURAGESLEOB-UZUQRXQVSA-N 0 0 444.510 4.401 1 0 IIAFRN CCN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(OC)cc23)C1 ZINC000072175775 563165527 /nfs/dbraw/zinc/16/55/27/563165527.db2.gz BDYJNWYUMBMVFE-UHFFFAOYSA-N 0 0 434.920 4.311 1 0 IIAFRN CCc1c(=O)[nH]c(SCC(=O)c2ccc(F)cc2)nc1CN1CCCc2ccccc21 ZINC000072176769 563165771 /nfs/dbraw/zinc/16/57/71/563165771.db2.gz FKZFBMWLBHRAHW-UHFFFAOYSA-N 0 0 437.540 4.399 1 0 IIAFRN O=C(Nc1cccs1)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072178339 563166214 /nfs/dbraw/zinc/16/62/14/563166214.db2.gz 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ZINC000015943607 526699935 /nfs/dbraw/zinc/69/99/35/526699935.db2.gz LRVAEWDOXXWJAS-GDLZYMKVSA-N 0 0 431.897 4.041 3 0 IIAFRN C=C1C(N2CCN(c3cc(C)ccc3C)CC2)=NS(=O)(=O)C1c1ccc(Cl)cc1 ZINC000008587672 535238971 /nfs/dbraw/zinc/23/89/71/535238971.db2.gz RJONPKXGHRAABQ-UHFFFAOYSA-N 0 0 429.973 4.252 1 0 IIAFRN O=C1c2c(c(=O)n3ncc(-c4ccccc4)c3n2Cc2ccccc2)CN1C1CCCCC1 ZINC000001915297 562925388 /nfs/dbraw/zinc/92/53/88/562925388.db2.gz ZPQZEGCPJCVZIA-UHFFFAOYSA-N 0 0 438.531 4.500 1 0 IIAFRN COc1ccc(C(=O)N2CCC3(CCCN(C(=O)Nc4cccc(F)c4)C3)CC2)cc1 ZINC000003956180 562939992 /nfs/dbraw/zinc/93/99/92/562939992.db2.gz BELKAXOTZICIMV-UHFFFAOYSA-N 0 0 425.504 4.385 1 0 IIAFRN O=C(Nc1ccc2ncccc2c1)c1cc2c(cc1Cl)Sc1nccn1S2(=O)=O ZINC000005983626 562945610 /nfs/dbraw/zinc/94/56/10/562945610.db2.gz SSVPHTUBDZILCA-UHFFFAOYSA-N 0 0 442.909 4.039 1 0 IIAFRN CCn1nc(C)c2c1n([C@H](C)C(=O)NCc1ccccc1OC)c(=O)cc2-c1ccccc1 ZINC000008605325 562956672 /nfs/dbraw/zinc/95/66/72/562956672.db2.gz JMBYGABGBVKOIX-GOSISDBHSA-N 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ZINC000012477616 562982307 /nfs/dbraw/zinc/98/23/07/562982307.db2.gz UKODTCQNIMJEOP-UHFFFAOYSA-N 0 0 425.501 4.305 3 0 IIAFRN CCc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)CC)c2cccnc2)cc1 ZINC000012869673 562983291 /nfs/dbraw/zinc/98/32/91/562983291.db2.gz ZUMWBADPCUAMPK-FQEVSTJZSA-N 0 0 437.569 4.188 3 0 IIAFRN CCc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c1 ZINC000012874888 562983400 /nfs/dbraw/zinc/98/34/00/562983400.db2.gz RXPSHUKQFRKDLW-QFIPXVFZSA-N 0 0 449.580 4.333 3 0 IIAFRN CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1cc[nH]n1)c1cccc(OC)c1 ZINC000013150727 562985408 /nfs/dbraw/zinc/98/54/08/562985408.db2.gz AHKHCOSJCHTAOQ-LJQANCHMSA-N 0 0 426.542 4.173 3 0 IIAFRN CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)cs2)CC1 ZINC000013445408 562986905 /nfs/dbraw/zinc/98/69/05/562986905.db2.gz SEMGFDKQHLCMCA-UHFFFAOYSA-N 0 0 427.614 4.370 1 0 IIAFRN Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NS(C)(=O)=O)C3)c1-c1ccc(F)cc1 ZINC000013471233 562987863 /nfs/dbraw/zinc/98/78/63/562987863.db2.gz OAOOUVFCVORAIE-OAQYLSRUSA-N 0 0 438.524 4.070 1 0 IIAFRN CCCCn1cc2c(n1)nc(NC(=O)Nc1cccc(OC)c1)n1nc(-c3ccco3)nc21 ZINC000013472369 562987984 /nfs/dbraw/zinc/98/79/84/562987984.db2.gz WWOJSFIUZDNCOE-UHFFFAOYSA-N 0 0 446.471 4.187 1 0 IIAFRN CC(C)COc1nc2c(nc(OCC(C)C)nc2N2CCCCC2)c(N2CCCCC2)n1 ZINC000013583336 562994895 /nfs/dbraw/zinc/99/48/95/562994895.db2.gz VYHBCMLFEFJDFC-UHFFFAOYSA-N 0 0 442.608 4.470 1 0 IIAFRN CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1cccc2ccccc21 ZINC000013584502 562994940 /nfs/dbraw/zinc/99/49/40/562994940.db2.gz VIHWGEIFRYBTRT-UHFFFAOYSA-N 0 0 438.593 4.307 1 0 IIAFRN CCCCCOc1c(OC)ccc2cc(NC(=O)Cc3ccc4c(c3)OCO4)c(=O)[nH]c21 ZINC000013683940 563001126 /nfs/dbraw/zinc/00/11/26/563001126.db2.gz SFZJMRPQOQJFGI-UHFFFAOYSA-N 0 0 438.480 4.016 1 0 IIAFRN COc1c(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1F ZINC000013762152 563005385 /nfs/dbraw/zinc/00/53/85/563005385.db2.gz ZENLKSOEGFDYPR-UHFFFAOYSA-N 0 0 432.370 4.248 1 0 IIAFRN O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1C(=S)NCc1ccccc1 ZINC000013780789 563006560 /nfs/dbraw/zinc/00/65/60/563006560.db2.gz VZHJCGAQLZMRFT-QHCPKHFHSA-N 0 0 429.589 4.431 1 0 IIAFRN COCC(C)(C)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br ZINC000013794799 563007136 /nfs/dbraw/zinc/00/71/36/563007136.db2.gz FFNMXFSDQHKPIN-UHFFFAOYSA-N 0 0 433.354 4.242 1 0 IIAFRN Fc1ccc2c(c1)nc(N1CCN(Cc3ccc(Br)o3)CC1)c1cccn12 ZINC000013801528 563007871 /nfs/dbraw/zinc/00/78/71/563007871.db2.gz IIRHSIRKAUPOFI-UHFFFAOYSA-N 0 0 429.293 4.304 1 0 IIAFRN CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)OC ZINC000013832846 563011623 /nfs/dbraw/zinc/01/16/23/563011623.db2.gz MFOHNTBVNXUHOA-UHFFFAOYSA-N 0 0 428.496 4.132 1 0 IIAFRN Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCOCC2)n1 ZINC000014952212 563015701 /nfs/dbraw/zinc/01/57/01/563015701.db2.gz JXKNOTHMBHBSTI-UHFFFAOYSA-N 0 0 444.948 4.036 1 0 IIAFRN C[C@H](CNC(=O)c1cn(C2CCCCC2)cc(C(=O)NC(C)(C)C)c1=O)c1ccccc1 ZINC000014955988 563015822 /nfs/dbraw/zinc/01/58/22/563015822.db2.gz XZOLITCEAIQADT-GOSISDBHSA-N 0 0 437.584 4.415 1 0 IIAFRN COc1cc2ncnc(N3CC[C@@H](Oc4ccc(OC(F)(F)F)cc4)C3)c2cc1OC ZINC000014956432 563015912 /nfs/dbraw/zinc/01/59/12/563015912.db2.gz CNUBPTZHDNDDAD-OAHLLOKOSA-N 0 0 435.402 4.203 1 0 IIAFRN C[C@@H](C=CNN=C1NN=C(c2ccccc2)[C@H](c2ccccc2)N1)Sc1ccccc1N ZINC000017210760 563021681 /nfs/dbraw/zinc/02/16/81/563021681.db2.gz ZQKSBFPMIVVJJI-DXFHGWAJSA-N 0 0 442.592 4.462 1 0 IIAFRN COc1cc(CN2N=C(c3ccc(OC)c(OC)c3)[C@@H]3CCCC[C@@H]3C2=O)cc(OC)c1 ZINC000026566817 563033074 /nfs/dbraw/zinc/03/30/74/563033074.db2.gz WDMINEFVSXLMJR-RTWAWAEBSA-N 0 0 438.524 4.274 1 0 IIAFRN COC(=O)c1ccc(CN2N=C(c3ccc(OC)c(OC)c3)[C@@H]3CCCC[C@@H]3C2=O)cc1 ZINC000026574433 563033533 /nfs/dbraw/zinc/03/35/33/563033533.db2.gz KPHBKZYONHHTQY-UXHICEINSA-N 0 0 436.508 4.043 1 0 IIAFRN COC(C)(OC)c1ccc([C@@](O)(Cn2ccnc2)c2ccc(-c3ccncc3)cc2)cc1 ZINC000026942382 563037994 /nfs/dbraw/zinc/03/79/94/563037994.db2.gz GXPPTSNVTRLUQE-AREMUKBSSA-N 0 0 429.520 4.347 1 0 IIAFRN Cc1csc2nc([C@H](C)NC(=O)/C=C/c3sccc3Br)oc(=O)c12 ZINC000027518288 563042579 /nfs/dbraw/zinc/04/25/79/563042579.db2.gz HZXGEINRUVWDDH-NWALNABHSA-N 0 0 425.329 4.273 1 0 IIAFRN CCCCC[C@H](O)/C=C/[C@H]1[C@H](SCCCO)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC ZINC000028000047 563049122 /nfs/dbraw/zinc/04/91/22/563049122.db2.gz IPIGLEMNTQNVRJ-SSLYWVABSA-N 0 0 440.646 4.463 1 0 IIAFRN CN(C)S(=O)(=O)c1ccc2oc(N[C@@H](Cc3ccc(F)cc3)c3ccccn3)nc2c1 ZINC000028002320 563049294 /nfs/dbraw/zinc/04/92/94/563049294.db2.gz NBFPQKOEULMOSB-IBGZPJMESA-N 0 0 440.500 4.008 1 0 IIAFRN CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(Cc3ccccc3)n(Cc3cccc(C)c3)c2C1=O ZINC000028265566 563052472 /nfs/dbraw/zinc/05/24/72/563052472.db2.gz OYCZTYGEKUZPKY-YADHBBJMSA-N 0 0 439.563 4.403 1 0 IIAFRN O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SC[C@@H](O)CO ZINC000028362889 563053550 /nfs/dbraw/zinc/05/35/50/563053550.db2.gz YUVZCMYPWWPUEK-NSHDSACASA-N 0 0 445.846 4.018 1 0 IIAFRN COc1cc(OC)cc(Oc2ncccc2-c2nc(Nc3ccc4c(c3)OCO4)n[nH]2)c1 ZINC000028530123 563057472 /nfs/dbraw/zinc/05/74/72/563057472.db2.gz NUYWEXUUHJLAPJ-UHFFFAOYSA-N 0 0 433.424 4.149 1 0 IIAFRN CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2OCc2cccc3ccccc32)nc1 ZINC000028569797 563058999 /nfs/dbraw/zinc/05/89/99/563058999.db2.gz CXZUPHAINVCEBZ-UHFFFAOYSA-N 0 0 447.438 4.422 1 0 IIAFRN CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(Cc3ccccc3)n(Cc3ccc(C)cc3)c2C1=O ZINC000028755472 563063320 /nfs/dbraw/zinc/06/33/20/563063320.db2.gz FLTLYMWOWGQOKE-YADHBBJMSA-N 0 0 439.563 4.403 1 0 IIAFRN CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C[C@@H](C4=CCOC4=O)O[C@]3(C)CC[C@@H]2[C@]1(C)CO ZINC000028956212 563070249 /nfs/dbraw/zinc/07/02/49/563070249.db2.gz YZMGEFFHFZJEGF-KNCKFUCXSA-N 0 0 448.600 4.334 1 0 IIAFRN Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(Oc3ccccc3)cc2)C1 ZINC000028959553 563070683 /nfs/dbraw/zinc/07/06/83/563070683.db2.gz QMIAWYRBODTBCQ-OAQYLSRUSA-N 0 0 440.540 4.479 1 0 IIAFRN COc1cc(CN(CCCn2ccnc2)C(=O)c2cc3sccc3n2C)cc(OC)c1 ZINC000028968388 563071056 /nfs/dbraw/zinc/07/10/56/563071056.db2.gz LGQCPPJLNWHRMN-UHFFFAOYSA-N 0 0 438.553 4.186 1 0 IIAFRN COc1cc(Nc2cc(Nc3c4c(ccc3Cl)OCO4)ncn2)cc(OC)c1OC ZINC000029042608 563072253 /nfs/dbraw/zinc/07/22/53/563072253.db2.gz FPAJVRNSPYYJKR-UHFFFAOYSA-N 0 0 430.848 4.372 1 0 IIAFRN O=C(c1cncc(CS(=O)(=O)c2c(Cl)cccc2Cl)c1)N1CCCCCC1 ZINC000029050009 563072943 /nfs/dbraw/zinc/07/29/43/563072943.db2.gz VILGHCIIDRHLRF-UHFFFAOYSA-N 0 0 427.353 4.379 1 0 IIAFRN CCCCCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000029051396 563073047 /nfs/dbraw/zinc/07/30/47/563073047.db2.gz LGLZPVSJGCVURZ-UHFFFAOYSA-N 0 0 439.523 4.284 1 0 IIAFRN CC(C)OCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2F)cc(C(C)(C)C)n1C ZINC000029124429 563074138 /nfs/dbraw/zinc/07/41/38/563074138.db2.gz FRJOZUDMOYFJRJ-YZSQISJMSA-N 0 0 429.458 4.448 1 0 IIAFRN CN(CCn1c2ccccc2n(CC(=O)c2ccc(Cl)cc2)c1=N)C(=O)c1ccccc1 ZINC000029125552 563074372 /nfs/dbraw/zinc/07/43/72/563074372.db2.gz IRRXLNPEVFVCTK-UHFFFAOYSA-N 0 0 446.938 4.231 1 0 IIAFRN O=C(CSc1nc2ccccc2[nH]1)N1CCC[C@H]1C(=O)Nc1ccccc1-n1cccc1 ZINC000029127736 563074900 /nfs/dbraw/zinc/07/49/00/563074900.db2.gz BQHHJAOVGQMBIV-NRFANRHFSA-N 0 0 445.548 4.075 1 0 IIAFRN CCCCCn1nnc(N(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1 ZINC000029469195 563080498 /nfs/dbraw/zinc/08/04/98/563080498.db2.gz UGVHKBFCVAPMRF-UHFFFAOYSA-N 0 0 440.504 4.259 1 0 IIAFRN O=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2-n2cnnc21)c1ccc(Cl)cc1 ZINC000029480425 563081040 /nfs/dbraw/zinc/08/10/40/563081040.db2.gz NOKXDUVQHYQSJJ-OAQYLSRUSA-N 0 0 431.858 4.339 1 0 IIAFRN CC(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12 ZINC000029559999 563082309 /nfs/dbraw/zinc/08/23/09/563082309.db2.gz IXCDIIJZUJIVRP-QHCPKHFHSA-N 0 0 432.524 4.054 1 0 IIAFRN Fc1ccccc1N1CCN([C@H](c2cccs2)c2nnnn2CCc2ccccc2)CC1 ZINC000032303490 563084246 /nfs/dbraw/zinc/08/42/46/563084246.db2.gz WPHIDJCZIKTYNE-HSZRJFAPSA-N 0 0 448.571 4.028 3 0 IIAFRN COc1ccc2c(c1)/C(=C\c1cccc(/C=C3/C(=O)Nc4ccc(OC)cc43)n1)C(=O)N2 ZINC000033917628 563085057 /nfs/dbraw/zinc/08/50/57/563085057.db2.gz RSCGWRIXPSNEOA-CLVAPQHMSA-N 0 0 425.444 4.084 3 0 IIAFRN COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCCN1CCOCC1 ZINC000034800126 563087268 /nfs/dbraw/zinc/08/72/68/563087268.db2.gz BIFFYWVZRGCPLC-UHFFFAOYSA-N 0 0 446.910 4.276 1 0 IIAFRN CC(C)[N@H+](C)C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000035827708 563090088 /nfs/dbraw/zinc/09/00/88/563090088.db2.gz QLHXHMQIDNKSGH-DHZHZOJOSA-N 0 0 442.581 4.418 1 0 IIAFRN Cc1cc2nc3n(c2cc1C)C[C@@H]1C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N(C)[C@H]31 ZINC000036378246 563093474 /nfs/dbraw/zinc/09/34/74/563093474.db2.gz PWYLNNPAXMUKHR-DQLDELGASA-N 0 0 442.485 4.363 3 0 IIAFRN C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H]1CCc2ccccc2C1 ZINC000038347084 563097500 /nfs/dbraw/zinc/09/75/00/563097500.db2.gz MLYQDOZQEYXGTC-YADARESESA-N 0 0 428.532 4.058 1 0 IIAFRN O=C1CS[C@@H](c2c(Br)cccc2Br)N1Cc1ccccn1 ZINC000040405822 563101234 /nfs/dbraw/zinc/10/12/34/563101234.db2.gz GFWIMDJRXHUFDG-HNNXBMFYSA-N 0 0 428.149 4.381 1 0 IIAFRN O=C(Cc1cccc(Cl)c1)NCc1ccc(-c2nc(C(=O)N3CCCCC3)co2)cc1 ZINC000040568665 563105230 /nfs/dbraw/zinc/10/52/30/563105230.db2.gz XYZSBEXPRJLIAT-UHFFFAOYSA-N 0 0 437.927 4.480 1 0 IIAFRN CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(NCc2cccc(-c3cccnc3)c2)n1 ZINC000040845912 563107393 /nfs/dbraw/zinc/10/73/93/563107393.db2.gz ZWUPUXULZQIENS-HXUWFJFHSA-N 0 0 431.544 4.264 1 0 IIAFRN CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@@H](C(=O)NC)[C@@H]1c1ccccc1Cl ZINC000040873588 563109177 /nfs/dbraw/zinc/10/91/77/563109177.db2.gz FKMJBQGBDGNAAN-MOPGFXCFSA-N 0 0 439.968 4.291 1 0 IIAFRN C[N@@H+]1CC[C@@H](C(=O)N[C@@H](CCCCCC(=O)[O-])c2nc(-c3ccc4ccccc4c3)c[nH]2)C1 ZINC000040875928 563109412 /nfs/dbraw/zinc/10/94/12/563109412.db2.gz SPCIJCNDEMGWBQ-YADHBBJMSA-N 0 0 448.567 4.374 1 0 IIAFRN CCc1cccc2c1[nH]c(-c1ccc(OC)cc1)c2C1=C(Br)C(=O)NC1=O ZINC000040918556 563111838 /nfs/dbraw/zinc/11/18/38/563111838.db2.gz DJJXXZWQYAVBER-UHFFFAOYSA-N 0 0 425.282 4.168 1 0 IIAFRN CN(c1nc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2[nH]1)[C@@H]1CCOC1 ZINC000040937558 563113057 /nfs/dbraw/zinc/11/30/57/563113057.db2.gz SERMJUONYNLZRA-QGZVFWFLSA-N 0 0 432.446 4.378 1 0 IIAFRN COc1cc(OC)cc([C@H]2C3=C(Nc4cc5c(cc42)OCO5)[C@@](C)(CC(C)C)NC3=O)c1 ZINC000040940433 563113394 /nfs/dbraw/zinc/11/33/94/563113394.db2.gz JGSOKKAIBOAGKW-PXDATVDWSA-N 0 0 436.508 4.179 1 0 IIAFRN CC(C)(C)C(=O)CN(CCCNc1ccnc2cc(Cl)ccc21)C(=O)c1cnccn1 ZINC000043016769 563116967 /nfs/dbraw/zinc/11/69/67/563116967.db2.gz HHMKNJGZSKBQTL-UHFFFAOYSA-N 0 0 439.947 4.238 1 0 IIAFRN CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1 ZINC000043070669 563118100 /nfs/dbraw/zinc/11/81/00/563118100.db2.gz DCOHDYKJSIUKOY-VWNXMTODSA-N 0 0 442.943 4.245 1 0 IIAFRN CC(=O)N1CCC[C@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(C(N)=O)cc1 ZINC000043120553 563118912 /nfs/dbraw/zinc/11/89/12/563118912.db2.gz UWOBFBNASCZBDV-QFIPXVFZSA-N 0 0 441.491 4.200 1 0 IIAFRN O=C(Nc1nc(-c2ccccn2)cs1)N1CCC2(CN(c3ccccc3)C(=O)O2)CC1 ZINC000043197711 563119335 /nfs/dbraw/zinc/11/93/35/563119335.db2.gz DYYWGBGGQGPOAP-UHFFFAOYSA-N 0 0 435.509 4.228 1 0 IIAFRN C[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CO ZINC000044404160 563122058 /nfs/dbraw/zinc/12/20/58/563122058.db2.gz DUCRVTKCYSCQLO-FMDNLKLDSA-N 0 0 448.688 4.405 1 0 IIAFRN C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)Cc2ccccc2)C1 ZINC000045245394 563126466 /nfs/dbraw/zinc/12/64/66/563126466.db2.gz AWLLLUUZEDOUOR-FPOVZHCZSA-N 0 0 440.551 4.097 1 0 IIAFRN CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccccc1 ZINC000045286153 563128254 /nfs/dbraw/zinc/12/82/54/563128254.db2.gz ROQPSDYPKJRIDL-SFHVURJKSA-N 0 0 439.006 4.497 1 0 IIAFRN O=C(Nc1ncc(-c2cccc(CF)c2)cn1)C1CCC2(CC1)OC(=O)c1ncccc12 ZINC000045314980 563129770 /nfs/dbraw/zinc/12/97/70/563129770.db2.gz PQJKFEKUVFVRBF-UHFFFAOYSA-N 0 0 432.455 4.203 1 0 IIAFRN O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045369173 563133375 /nfs/dbraw/zinc/13/33/75/563133375.db2.gz OJNRZLKTSXCFIM-UHFFFAOYSA-N 0 0 444.740 4.258 1 0 IIAFRN COC(=O)COc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1 ZINC000049112212 563138327 /nfs/dbraw/zinc/13/83/27/563138327.db2.gz JTNRUVDDTQIJPD-SANMLTNESA-N 0 0 446.455 4.477 1 0 IIAFRN Cn1c2ccccc2c2nnc(Sc3nc(NC(C)(C)C)nc(NC(C)(C)C)n3)nc21 ZINC000049820400 563140399 /nfs/dbraw/zinc/14/03/99/563140399.db2.gz OHSIJFZLNLYWIC-UHFFFAOYSA-N 0 0 437.577 4.274 1 0 IIAFRN O=C(Nc1ccc(F)nc1)[C@@H]1CCC[C@H]1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 ZINC000058582182 563145090 /nfs/dbraw/zinc/14/50/90/563145090.db2.gz GXSZHKDAZDOAIT-HZPDHXFCSA-N 0 0 446.490 4.130 1 0 IIAFRN Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@H]1c1cc(C(=O)Nc2ccccc2)no1 ZINC000061895730 563147163 /nfs/dbraw/zinc/14/71/63/563147163.db2.gz YZFFZRPZAFKLPO-SFHVURJKSA-N 0 0 435.528 4.325 3 0 IIAFRN COc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC[C@@H]3CCCO3)[nH]n2)cc1OC ZINC000061902338 563147744 /nfs/dbraw/zinc/14/77/44/563147744.db2.gz JSQBAVSAEARINM-INIZCTEOSA-N 0 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ZINC000061906151 563148555 /nfs/dbraw/zinc/14/85/55/563148555.db2.gz KEXTZGUCCHETKO-OAQYLSRUSA-N 0 0 435.307 4.284 3 0 IIAFRN CCCCN1C(=O)[C@@H](CC(=O)NCc2cccs2)CC(C(=O)N(C(C)C)C(C)C)=C1C ZINC000061921671 563149304 /nfs/dbraw/zinc/14/93/04/563149304.db2.gz KYWRIUDBCSMVAA-LJQANCHMSA-N 0 0 447.645 4.322 3 0 IIAFRN CC(C)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1 ZINC000062241837 563152168 /nfs/dbraw/zinc/15/21/68/563152168.db2.gz JDJBKUSPSJTQRB-UHFFFAOYSA-N 0 0 426.742 4.478 1 0 IIAFRN CSc1ccc(Cc2nn(CN3CCN(c4ccc(F)cc4)CC3)c(=S)o2)cc1 ZINC000064436267 563152958 /nfs/dbraw/zinc/15/29/58/563152958.db2.gz HNAKHIBHQAYKRA-UHFFFAOYSA-N 0 0 430.574 4.437 1 0 IIAFRN CC1(C)OC(=O)C2(C(=O)O1)[C@H](c1ccc(F)cc1)C(c1ccccc1)=NN2c1ccccc1 ZINC000064516630 563154297 /nfs/dbraw/zinc/15/42/97/563154297.db2.gz MFFSUKNCGUQGCC-OAQYLSRUSA-N 0 0 444.462 4.409 1 0 IIAFRN Cc1ccc(C2=C(c3ccccc3)NN(c3ccccc3)C23C(=O)OC(C)(C)OC3=O)o1 ZINC000064521346 563154338 /nfs/dbraw/zinc/15/43/38/563154338.db2.gz XMAAEPWCNIZGLB-HXUWFJFHSA-N 0 0 430.460 4.171 1 0 IIAFRN CC(C)(C)c1cc(C(=O)N2CCOCC2)c(NC(=O)Nc2ccc3n[nH]cc3c2)s1 ZINC000066058797 563156902 /nfs/dbraw/zinc/15/69/02/563156902.db2.gz KTDZOFUSVFJJKK-UHFFFAOYSA-N 0 0 427.530 4.038 1 0 IIAFRN Cc1ccccc1NC(=O)Oc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1 ZINC000066251326 563159890 /nfs/dbraw/zinc/15/98/90/563159890.db2.gz OABWYXXWSIEQHQ-UHFFFAOYSA-N 0 0 443.547 4.493 1 0 IIAFRN Cc1cc(C[N@@H+]2CC[C@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)ccc1OCC(=O)[O-] ZINC000066251986 563160103 /nfs/dbraw/zinc/16/01/03/563160103.db2.gz NQYTVFWRKWTMJR-HNNXBMFYSA-N 0 0 437.323 4.226 1 0 IIAFRN COc1ccc(/C=C/C(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)cc1OC ZINC000066252433 563160147 /nfs/dbraw/zinc/16/01/47/563160147.db2.gz JQHRSQDMLKCGPQ-OUZREKFBSA-N 0 0 436.460 4.149 1 0 IIAFRN COc1ccc([C@@H]2[C@@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N ZINC000066260184 563160663 /nfs/dbraw/zinc/16/06/63/563160663.db2.gz JKJFJBOIJAXRKM-DHIUTWEWSA-N 0 0 434.492 4.175 1 0 IIAFRN CCOC(=O)c1sc2nc(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)nc(N)c2c1C ZINC000066263441 563160900 /nfs/dbraw/zinc/16/09/00/563160900.db2.gz DCEQBIIVSVFVIF-VQHVLOKHSA-N 0 0 449.536 4.432 1 0 IIAFRN Cn1c2ccccc2n(C2CCN(c3nccc(-c4cc5ccccc5o4)n3)CC2)c1=O ZINC000071319291 563162252 /nfs/dbraw/zinc/16/22/52/563162252.db2.gz ZBUCFEKOUQYQCK-UHFFFAOYSA-N 0 0 425.492 4.385 1 0 IIAFRN FC(F)(F)c1ccc(CN2CCN(c3nccc(NCc4ccccc4)n3)CC2)cc1 ZINC000071330337 563162474 /nfs/dbraw/zinc/16/24/74/563162474.db2.gz DJGMYIDYBQPJKX-UHFFFAOYSA-N 0 0 427.474 4.430 1 0 IIAFRN COc1ccc(N2CC(C)(C)[C@@H](CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 ZINC000072102216 563162832 /nfs/dbraw/zinc/16/28/32/563162832.db2.gz DHOKIAIFCSYVNM-SFHVURJKSA-N 0 0 431.330 4.476 1 0 IIAFRN COc1ccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)cc1 ZINC000072123076 563163967 /nfs/dbraw/zinc/16/39/67/563163967.db2.gz TYEJNYBSHQDJLE-UHFFFAOYSA-N 0 0 441.520 4.217 1 0 IIAFRN Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCCCC3)c(Cl)c2)n1 ZINC000072122783 563163971 /nfs/dbraw/zinc/16/39/71/563163971.db2.gz DCOAVQONBATLSC-UHFFFAOYSA-N 0 0 435.919 4.451 1 0 IIAFRN C[C@@]1([C@H](O)c2ccc(Br)cc2)OC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000072142651 563164777 /nfs/dbraw/zinc/16/47/77/563164777.db2.gz FINSMSBVNUTYKR-PBHICJAKSA-N 0 0 426.719 4.243 1 0 IIAFRN CCCCCc1cc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)n(C)c2c(O)c1OC ZINC000072181230 563167173 /nfs/dbraw/zinc/16/71/73/563167173.db2.gz CRPILUDAQQEGIJ-UHFFFAOYSA-N 0 0 440.515 4.097 1 0 IIAFRN O=C(NC1CCN([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1cccc(F)c1 ZINC000072184541 563167751 /nfs/dbraw/zinc/16/77/51/563167751.db2.gz QRQNVSQURDEWOA-JOCHJYFZSA-N 0 0 442.897 4.392 1 0 IIAFRN CCOc1cc(C)c2cc1C(=O)NCCCOc1cccc(c1)Sc1cc-2nc(N)n1 ZINC000073219079 563170444 /nfs/dbraw/zinc/17/04/44/563170444.db2.gz KQLVKINWYAUYRA-UHFFFAOYSA-N 0 0 436.537 4.096 1 0 IIAFRN Nc1cc(-c2cccc(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)ccn1 ZINC000084691032 563176576 /nfs/dbraw/zinc/17/65/76/563176576.db2.gz OLWPDQUBMRWMIJ-QFIPXVFZSA-N 0 0 429.549 4.127 1 0 IIAFRN CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(OCCCF)cc3)n2)ncn1 ZINC000084705994 563176846 /nfs/dbraw/zinc/17/68/46/563176846.db2.gz DPLQZLXKLQTGRU-UHFFFAOYSA-N 0 0 429.521 4.435 1 0 IIAFRN COc1c(C(=O)NCc2ccc(F)cc2)ccc2c1C(=O)N(C)[C@H](c1ccc(F)cc1)N2 ZINC000084713396 563177785 /nfs/dbraw/zinc/17/77/85/563177785.db2.gz IGJJYLUFKYXDFY-JOCHJYFZSA-N 0 0 437.446 4.100 1 0 IIAFRN COC(=O)c1ccc(F)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1 ZINC000084732168 563178781 /nfs/dbraw/zinc/17/87/81/563178781.db2.gz ZRMBLVBRQMUGLR-UHFFFAOYSA-N 0 0 426.350 4.358 1 0 IIAFRN Cc1cc(F)cc(C)c1N1CCN(Cc2cccc(C(F)(F)F)c2Cl)C(=O)C1=O ZINC000095565490 563183310 /nfs/dbraw/zinc/18/33/10/563183310.db2.gz JHDXMDGNYLMZOC-UHFFFAOYSA-N 0 0 428.813 4.490 1 0 IIAFRN CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000095567620 563183770 /nfs/dbraw/zinc/18/37/70/563183770.db2.gz ITIOMXNGROIQHT-GOSISDBHSA-N 0 0 444.311 4.368 3 0 IIAFRN O=C(c1ccoc1)N1CCN(c2cc(-c3ccco3)nc3cc(-c4cccs4)nn32)CC1 ZINC000095568953 563184022 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429.446 4.336 3 0 IIAFRN Cc1cccc(C)c1NC(=O)[C@H]1c2ccccc2OCC(=O)N1Cc1ccc2c(c1)OCO2 ZINC000095605765 563194120 /nfs/dbraw/zinc/19/41/20/563194120.db2.gz HBFYZVCOJADKGF-RUZDIDTESA-N 0 0 444.487 4.133 3 0 IIAFRN CN(C)c1cc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)ccn1 ZINC000096170131 563195543 /nfs/dbraw/zinc/19/55/43/563195543.db2.gz FBFDULHFAKEXMO-UHFFFAOYSA-N 0 0 432.911 4.035 1 0 IIAFRN CCOC(=O)c1[nH]c(Br)c(-c2ccc3c(c2)OCCO3)c1Br ZINC000096933269 563199054 /nfs/dbraw/zinc/19/90/54/563199054.db2.gz WDVAOZYNGUEDMW-UHFFFAOYSA-N 0 0 431.080 4.155 1 0 IIAFRN CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Br)cc3)o2)n1 ZINC000098082307 563200565 /nfs/dbraw/zinc/20/05/65/563200565.db2.gz ITQMRLNYMLPAGT-UHFFFAOYSA-N 0 0 428.333 4.053 1 0 IIAFRN O=c1[nH]c(-c2ccc(F)cc2)c(CCN2CCN(c3cc(Cl)ccc3Cl)CC2)o1 ZINC000026294427 132225779 /nfs/dbraw/zinc/22/57/79/132225779.db2.gz IZLHPVYUXVLZQS-UHFFFAOYSA-N 0 0 436.314 4.446 1 0 IIAFRN COc1ccc(N2Cc3cnc(Nc4ccccc4)nc3N([C@@H]3CC[C@@H](O)C3)C2=O)cc1 ZINC000003986373 536714638 /nfs/dbraw/zinc/71/46/38/536714638.db2.gz NDEFXZOKPREYOV-WOJBJXKFSA-N 0 0 431.496 4.089 1 0 IIAFRN O=C1c2c(c(=O)n3nc(-c4ccccc4)cc3n2Cc2ccccc2)CN1C1CCCCC1 ZINC000000597307 562918554 /nfs/dbraw/zinc/91/85/54/562918554.db2.gz XVSLNTDBKHTIOS-UHFFFAOYSA-N 0 0 438.531 4.500 1 0 IIAFRN CC(C)(C)c1cc(NC(=O)NN2CCOCC2)nn1-c1c(Cl)cc(Cl)cc1Cl ZINC000001047231 562920113 /nfs/dbraw/zinc/92/01/13/562920113.db2.gz WCKWQVRPIRWHBN-UHFFFAOYSA-N 0 0 446.766 4.499 3 0 IIAFRN COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4ccc(C)cc4)n3)cc2)cc1 ZINC000001494284 562922408 /nfs/dbraw/zinc/92/24/08/562922408.db2.gz UJGLHNIIRVIXSS-UHFFFAOYSA-N 0 0 434.521 4.239 1 0 IIAFRN CCOc1ccc(N2C(=O)N[C@@]3(c4ccccc4)N(C)C(=O)N(C)[C@@]23c2ccccc2)cc1 ZINC000001650545 562923774 /nfs/dbraw/zinc/92/37/74/562923774.db2.gz PIYQBHXTZCMPOY-UIOOFZCWSA-N 0 0 442.519 4.318 1 0 IIAFRN CCOCCCn1c(=O)c(NC(=O)c2ccc(OCC)cc2)c2n(c1=S)CCCCC2 ZINC000003357157 562934774 /nfs/dbraw/zinc/93/47/74/562934774.db2.gz DRLDHMLXBVQUFH-UHFFFAOYSA-N 0 0 445.585 4.183 3 0 IIAFRN O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc21 ZINC000003958450 562940056 /nfs/dbraw/zinc/94/00/56/562940056.db2.gz NYVRMMKNUGHYHK-KRWDZBQOSA-N 0 0 449.454 4.045 3 0 IIAFRN COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccco2)[C@H]1c1c[nH]c2ccccc21 ZINC000004118866 562942169 /nfs/dbraw/zinc/94/21/69/562942169.db2.gz BXCVNEURBYDMOX-DNQXCXABSA-N 0 0 443.503 4.004 3 0 IIAFRN O=c1c(-c2ccc(Cl)cc2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1 ZINC000004239197 562942969 /nfs/dbraw/zinc/94/29/69/562942969.db2.gz KWBNDLSDVVMUEV-GOSISDBHSA-N 0 0 433.899 4.430 1 0 IIAFRN CCCCCC[C@@H]1Cc2cc(OC)c(OC)cc2[C@H](C(C(=O)OCC)C(=O)OCC)O1 ZINC000008019455 562948935 /nfs/dbraw/zinc/94/89/35/562948935.db2.gz CPAPFBUNJBHHMJ-VGOFRKELSA-N 0 0 436.545 4.399 1 0 IIAFRN CCOc1ccccc1CNC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12 ZINC000008588626 562950768 /nfs/dbraw/zinc/95/07/68/562950768.db2.gz ZYIPGPPMTRMFJY-UHFFFAOYSA-N 0 0 428.488 4.328 1 0 IIAFRN CCc1ccc(CNC(=O)CCC(=O)N2Cc3cccc(OC)c3Oc3ncccc32)cc1 ZINC000008598134 562954198 /nfs/dbraw/zinc/95/41/98/562954198.db2.gz OLGSHJUXXMYGEJ-UHFFFAOYSA-N 0 0 445.519 4.388 3 0 IIAFRN CC(=O)c1cccc(NC(=O)[C@@H](C)n2c3c(c(C)nn3C)c(-c3ccccc3)cc2=O)c1 ZINC000008605208 562956677 /nfs/dbraw/zinc/95/66/77/562956677.db2.gz FAMWJJKPPNXPSZ-MRXNPFEDSA-N 0 0 428.492 4.113 1 0 IIAFRN CN(Cc1cc(-c2ccccc2)on1)C(=O)c1cc(COc2c(F)cccc2F)on1 ZINC000011661508 562978874 /nfs/dbraw/zinc/97/88/74/562978874.db2.gz OGITZKZJCWVBBR-UHFFFAOYSA-N 0 0 425.391 4.459 3 0 IIAFRN Cc1ncc2c(c1CNC(=O)c1ccsc1)CCN(C(=O)c1c(F)cccc1Cl)C2 ZINC000011786422 562979309 /nfs/dbraw/zinc/97/93/09/562979309.db2.gz XFKLBJZKAFDMKP-UHFFFAOYSA-N 0 0 443.931 4.373 1 0 IIAFRN Cc1cc(-c2ccnc(-n3ncc(C(=O)N(C)C[C@@H](O)c4ccccc4)c3C)n2)c(C)s1 ZINC000011971040 562979992 /nfs/dbraw/zinc/97/99/92/562979992.db2.gz XOGSEQSUQUCPAQ-JOCHJYFZSA-N 0 0 447.564 4.122 1 0 IIAFRN COc1cc(-c2cccc(Cl)c2)cc2c1OCCN(C(=O)CCn1ccc(C)n1)C2 ZINC000011978036 562980048 /nfs/dbraw/zinc/98/00/48/562980048.db2.gz 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563130092 /nfs/dbraw/zinc/13/00/92/563130092.db2.gz HLGPJMSDOSCOGG-LJQANCHMSA-N 0 0 435.333 4.230 1 0 IIAFRN COC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)(C)O)cc3C(=O)C[C@@H]12 ZINC000045372407 563133433 /nfs/dbraw/zinc/13/34/33/563133433.db2.gz ROSMMYVAOHMAGZ-KSNOWIBYSA-N 0 0 430.541 4.061 1 0 IIAFRN COc1cccc(CCN2Cc3ccc(C(=O)NC(C)C)cc3N=C2c2cccnc2)c1 ZINC000045371708 563133448 /nfs/dbraw/zinc/13/34/48/563133448.db2.gz GZHDUNJDWQLNBK-UHFFFAOYSA-N 0 0 428.536 4.365 1 0 IIAFRN O=C(CSc1n[nH]c(-c2ccc(S(=O)(=O)c3ccccc3)cc2)n1)c1ccccc1 ZINC000049052603 563136985 /nfs/dbraw/zinc/13/69/85/563136985.db2.gz NMFWHHNKUVPQKB-UHFFFAOYSA-N 0 0 435.530 4.280 1 0 IIAFRN O=C(NCC1CCOCC1)[C@H]1Cc2c(nccc2-c2ccccc2Oc2ccccc2)O1 ZINC000061895784 563147160 /nfs/dbraw/zinc/14/71/60/563147160.db2.gz RRVDFXWJCAVDEJ-XMMPIXPASA-N 0 0 430.504 4.387 3 0 IIAFRN CC(=O)c1ccc(-c2cnc3c(NC=O)cc(-c4cccc(C(=O)N(C)C)c4)cn23)cc1 ZINC000061895819 563147190 /nfs/dbraw/zinc/14/71/90/563147190.db2.gz DLPZZBOXRGQYPO-UHFFFAOYSA-N 0 0 426.476 4.141 3 0 IIAFRN COc1ccc(CCCNC(=O)[C@H]2Cc3c(nccc3-c3cccc(C(C)=O)c3)O2)cc1 ZINC000061905179 563148311 /nfs/dbraw/zinc/14/83/11/563148311.db2.gz IFTFUAVOYUOBFJ-XMMPIXPASA-N 0 0 430.504 4.012 3 0 IIAFRN COc1cc(Cn2c3ccc(NC(=O)C[C@H](C)C(F)(F)F)cc3c(=O)n2C)ccc1F ZINC000061906246 563148558 /nfs/dbraw/zinc/14/85/58/563148558.db2.gz CBVBBWCUTHGRNV-LBPRGKRZSA-N 0 0 439.409 4.063 3 0 IIAFRN O=C(c1cccs1)N1C[C@@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1 ZINC000061923181 563149491 /nfs/dbraw/zinc/14/94/91/563149491.db2.gz IKHMGYDQJYEMFO-YPAWHYETSA-N 0 0 448.523 4.335 3 0 IIAFRN CC(=O)Nc1ccc(-c2ccnc3c2C[C@@](C)(C(=O)Nc2cccc(C(C)=O)c2)O3)cc1 ZINC000061926892 563150059 /nfs/dbraw/zinc/15/00/59/563150059.db2.gz BXIRHEYTBJLKGS-VWLOTQADSA-N 0 0 429.476 4.242 3 0 IIAFRN Cc1ccc(NC(=O)c2ncn(CC(=O)N[C@H](C)c3cccc4ccccc43)n2)cc1C ZINC000061945197 563151073 /nfs/dbraw/zinc/15/10/73/563151073.db2.gz VHTAIEXFNGYZJW-GOSISDBHSA-N 0 0 427.508 4.178 3 0 IIAFRN Cc1ccccc1-c1ccc(NCC2CCC3(CN(c4cccnn4)C(=O)O3)CC2)nn1 ZINC000064540685 563155343 /nfs/dbraw/zinc/15/53/43/563155343.db2.gz JILQBKRRPQHDLF-UHFFFAOYSA-N 0 0 430.512 4.240 1 0 IIAFRN O=C1OC2(CN1c1ccccc1)CCN(c1nc3cc(Br)ccc3[nH]1)CC2 ZINC000064750300 563156789 /nfs/dbraw/zinc/15/67/89/563156789.db2.gz VNMDTHYZNXLTIK-UHFFFAOYSA-N 0 0 427.302 4.321 1 0 IIAFRN COc1ccc([C@@H]2[C@@H](c3cccc(O)c3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000066258918 563160421 /nfs/dbraw/zinc/16/04/21/563160421.db2.gz KFRZZCDKHYXQMZ-DHIUTWEWSA-N 0 0 435.476 4.298 1 0 IIAFRN c1nc(N2CCOCC2)nn1-c1ccc(Nc2ncc3ccc(-c4ccccc4)cc3n2)cc1 ZINC000071316306 563161986 /nfs/dbraw/zinc/16/19/86/563161986.db2.gz OSPBYCRFIGNZMV-UHFFFAOYSA-N 0 0 449.518 4.458 1 0 IIAFRN CCCCOC[C@H]1CN(Cc2ccccc2OC)S(=O)(=O)c2cc(Cl)ccc2O1 ZINC000072134940 563164090 /nfs/dbraw/zinc/16/40/90/563164090.db2.gz WNTMMZNSLHLHLG-GOSISDBHSA-N 0 0 439.961 4.117 3 0 IIAFRN O=C1NCc2[nH]c3c(ccc4cnc(/C=C/c5cccc(CCN6CCOCC6)c5)cc34)c21 ZINC000072139831 563164453 /nfs/dbraw/zinc/16/44/53/563164453.db2.gz RGWMWOOWHJUGFL-GQCTYLIASA-N 0 0 438.531 4.005 1 0 IIAFRN CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ccccc1S(C)(=O)=O)c1ccccc1 ZINC000072181576 563167259 /nfs/dbraw/zinc/16/72/59/563167259.db2.gz BVHNFKVNSHVVDH-OAQYLSRUSA-N 0 0 447.560 4.369 1 0 IIAFRN FC(F)(F)c1ccc(-c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)co2)cc1 ZINC000072181991 563167303 /nfs/dbraw/zinc/16/73/03/563167303.db2.gz QIAFPQLFPUQVIR-UHFFFAOYSA-N 0 0 445.441 4.407 1 0 IIAFRN COC(=O)c1ccc2c(c1)nc(-c1cc3ccccc3[nH]c1=O)n2-c1cc(C(C)(C)C)n[nH]1 ZINC000072184025 563167773 /nfs/dbraw/zinc/16/77/73/563167773.db2.gz VZXYQDKPWYDWJF-UHFFFAOYSA-N 0 0 441.491 4.341 1 0 IIAFRN OCCCNc1nccc(-c2c3ccc(C(F)(F)F)cn3nc2-c2ccc(F)cc2)n1 ZINC000073129555 563168622 /nfs/dbraw/zinc/16/86/22/563168622.db2.gz JIIWFBWSAHKMIA-UHFFFAOYSA-N 0 0 431.393 4.411 1 0 IIAFRN NC(=O)c1ccccc1Nc1cc(Oc2ccc(-n3cncn3)cc2)ncc1C(F)(F)F ZINC000073163959 563169583 /nfs/dbraw/zinc/16/95/83/563169583.db2.gz PQVPHORDWRBWLS-UHFFFAOYSA-N 0 0 440.385 4.316 1 0 IIAFRN O=C(Nc1cccc(F)c1)N1c2c(C(=O)N3CCCCC3)cnn2C[C@@H]1c1ccccc1 ZINC000082153941 563173450 /nfs/dbraw/zinc/17/34/50/563173450.db2.gz UOPTVCSGBRWBEE-OAQYLSRUSA-N 0 0 433.487 4.442 1 0 IIAFRN O=C(Nc1ccc(OCCN2CCOCC2)cc1Cl)NC12CC3CC(CC(C3)C1)C2 ZINC000084669935 563175122 /nfs/dbraw/zinc/17/51/22/563175122.db2.gz GTXFIFLDRQIBPI-UHFFFAOYSA-N 0 0 433.980 4.141 1 0 IIAFRN O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CCC(F)(F)F ZINC000095555742 563181456 /nfs/dbraw/zinc/18/14/56/563181456.db2.gz GZVWSNMZCUTRBS-INIZCTEOSA-N 0 0 446.347 4.351 1 0 IIAFRN O=C(NCCCNc1nc(NCc2ccc(F)cc2)ncc1C1CC1)c1cccs1 ZINC000095559568 563182007 /nfs/dbraw/zinc/18/20/07/563182007.db2.gz LRZDXHKKEGGUBE-UHFFFAOYSA-N 0 0 425.533 4.399 1 0 IIAFRN CCCCn1nnnc1[C@@H](c1ccccc1)N1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000095566588 563183569 /nfs/dbraw/zinc/18/35/69/563183569.db2.gz IDKRIQMEOGCYLU-JOCHJYFZSA-N 0 0 442.970 4.173 3 0 IIAFRN Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccncc2)c1C(=O)NCCc1c[nH]c2ccccc12 ZINC000095566648 563183584 /nfs/dbraw/zinc/18/35/84/563183584.db2.gz HJHAKYYGWYTLIZ-UHFFFAOYSA-N 0 0 449.514 4.344 3 0 IIAFRN COc1ccc([C@H]2[C@H](c3cccs3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O ZINC000095590245 563190000 /nfs/dbraw/zinc/19/00/00/563190000.db2.gz MSXAVBHDNCSZCJ-SFTDATJTSA-N 0 0 441.505 4.360 1 0 IIAFRN CCOc1ccc2c(c1OC)CCN(c1ccc(C(=O)Nc3cccc(OC)c3)cn1)C2 ZINC000095592500 563190518 /nfs/dbraw/zinc/19/05/18/563190518.db2.gz BNCHEOUTTAPLLT-UHFFFAOYSA-N 0 0 433.508 4.313 1 0 IIAFRN CN1c2ccc(-c3cccc(F)c3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2ccccc2)[C@@H]1CO ZINC000095603688 563193475 /nfs/dbraw/zinc/19/34/75/563193475.db2.gz LOOHRKFZWCKLPQ-LNBJVWSJSA-N 0 0 430.523 4.436 1 0 IIAFRN COc1ccccc1[C@@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccoc2)cn1 ZINC000096177257 563196412 /nfs/dbraw/zinc/19/64/12/563196412.db2.gz IALCMYQRORYJCE-JOCHJYFZSA-N 0 0 444.491 4.093 1 0 IIAFRN CC(C)=CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)C=C(C)C ZINC000014827016 571725411 /nfs/dbraw/zinc/72/54/11/571725411.db2.gz QMDNUCYGVSWWRO-XZOQPEGZSA-N 0 0 426.465 4.393 1 0 endogenous,in-man IIAFRN CC(C)=CC[C@]12Oc3c4c(cc(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12)OC(C)(C)C=C4 ZINC000014690604 291379289 /nfs/dbraw/zinc/37/92/89/291379289.db2.gz DBROKYAXMOREQD-JWQCQUIFSA-N 0 0 436.460 4.190 1 0 biogenic,in-vitro IIAFRN CO/C1=C(\C(C)C)CC/C=C(/C)[C@H]2O[C@@](C)(O)[C@H]3C(=O)O/C(=C(\C)CC[C@H](C)OC1=O)[C@@H]23 ZINC000103548175 291381788 /nfs/dbraw/zinc/38/17/88/291381788.db2.gz PEXHFEGDQPVGAS-RGKCDFOXSA-N 0 0 448.556 4.165 1 0 biogenic,in-vitro IIAFRN C[C@@]1(C/C=C/c2ccccc2)Oc2cc3oc(C4(O)CCCC4)cc(O)c-3c(=O)c2C[C@H]1O ZINC000085593560 291384425 /nfs/dbraw/zinc/38/44/25/291384425.db2.gz ZQCDFJLKUDLUQS-BJQOXMAESA-N 0 0 448.515 4.418 1 0 biogenic,in-vitro IIAFRN Cc1c2c(nn1-c1ccc(C)cc1)c(N1CCC(C(=O)NCCC(C)C)CC1)nnc2C ZINC000008594099 132284474 /nfs/dbraw/zinc/28/44/74/132284474.db2.gz IQFAVXFURYDGMX-UHFFFAOYSA-N 0 0 434.588 4.119 1 0 IIAFRN CN(C)C(=O)[C@H]1[C@@H]2NC(=S)N(c3ccc(Cl)cc3)[C@@]1(C)Oc1ccc(Cl)cc12 ZINC000013497243 132347186 /nfs/dbraw/zinc/34/71/86/132347186.db2.gz PINDIICJUTUIRU-HLIPFELVSA-N 0 0 436.364 4.242 1 0 IIAFRN COc1ccc(S(=O)(=O)N(C)C[C@H]2O[C@H]3CCCC[C@H]3c3sccc32)cc1OC ZINC000012414086 525004503 /nfs/dbraw/zinc/00/45/03/525004503.db2.gz WALHUVPSXYQQDY-OXFYSEKESA-N 0 0 437.583 4.184 2 0 IIAFRN COc1c([C@H]2COc3cc4c(cc3C2=O)C[C@@H](O)C(C)(C)O4)ccc2c1CCC(C)(C)O2 ZINC000003197604 560188743 /nfs/dbraw/zinc/18/87/43/560188743.db2.gz NMWLIIRACAPWHT-XMSQKQJNSA-N 0 0 438.520 4.232 1 0 in-vitro IIAFRN O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CN(c3ncccn3)C2)CC1 ZINC000004237980 562942775 /nfs/dbraw/zinc/94/27/75/562942775.db2.gz LNEQWVGUQLFTIF-UHFFFAOYSA-N 0 0 444.379 4.257 1 0 IIAFRN COCCn1c(=O)c(CCc2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc21 ZINC000004238374 562942832 /nfs/dbraw/zinc/94/28/32/562942832.db2.gz COPIIRNBAOCVFX-UHFFFAOYSA-N 0 0 436.899 4.064 1 0 IIAFRN COc1cc(Br)c(C[C@H]2C3=C(CCN2C(=O)C2CCC2)CC(=O)CC3)cc1O ZINC000006040606 562946019 /nfs/dbraw/zinc/94/60/19/562946019.db2.gz CWPBBHOOZTYYBD-IBGZPJMESA-N 0 0 448.357 4.156 1 0 IIAFRN CCOC(=O)c1ccc(NC(=O)Cc2ccc(-n3c(CC)nc4cccnc43)cc2)cc1 ZINC000008592284 562952303 /nfs/dbraw/zinc/95/23/03/562952303.db2.gz ONLVMTIJKDMRBS-UHFFFAOYSA-N 0 0 428.492 4.341 1 0 IIAFRN COCCN1C(=O)c2cc(C(=O)Nc3cccc(F)c3)ccc2[C@H]1Nc1cccc(F)c1 ZINC000008690973 562963348 /nfs/dbraw/zinc/96/33/48/562963348.db2.gz CLVRIDXYFRNVDU-QFIPXVFZSA-N 0 0 437.446 4.430 3 0 IIAFRN CCOC(=O)C[C@H](NS(=O)(=O)c1cc(-c2cc(C)no2)ccc1C)c1ccc(C)cc1 ZINC000008831144 562964962 /nfs/dbraw/zinc/96/49/62/562964962.db2.gz AQGBTEPRGSLZEK-FQEVSTJZSA-N 0 0 442.537 4.240 1 0 IIAFRN CSc1cccc(CNC(=O)[C@H]2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c1 ZINC000011843154 562979549 /nfs/dbraw/zinc/97/95/49/562979549.db2.gz BHGBRJGWPMUGGG-KRWDZBQOSA-N 0 0 436.499 4.482 3 0 IIAFRN C[C@@H]1CN(CCC(=O)N[C@@H](c2cccnc2)C(F)(F)F)Cc2cc(Cl)ccc2O1 ZINC000011911284 562979759 /nfs/dbraw/zinc/97/97/59/562979759.db2.gz ZOCMOUXRFBBTDE-YJYMSZOUSA-N 0 0 427.854 4.128 1 0 IIAFRN Cc1cccc2nc(CNC(=O)CN3Cc4ccccc4O[C@@H](c4ccccc4F)C3)cn21 ZINC000011966251 562979983 /nfs/dbraw/zinc/97/99/83/562979983.db2.gz LTLVEGDYESRZFF-XMMPIXPASA-N 0 0 444.510 4.034 1 0 IIAFRN COCc1c(C(=O)N2CCC[C@H](C)C2)cnn1-c1nccc(-c2cc(C)sc2C)n1 ZINC000012077934 562980722 /nfs/dbraw/zinc/98/07/22/562980722.db2.gz HCYSHJVZRNFZGA-AWEZNQCLSA-N 0 0 425.558 4.026 1 0 IIAFRN Cc1c[nH]c(CN(C)Cc2c(C(=O)N3CCCCCCC3)nc3ccc(Cl)cn32)n1 ZINC000012302621 562981022 /nfs/dbraw/zinc/98/10/22/562981022.db2.gz YJCYJXXFSULQCF-UHFFFAOYSA-N 0 0 428.968 4.058 3 0 IIAFRN O=C(NC[C@@H]1CCCO1)c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F ZINC000013124135 562984827 /nfs/dbraw/zinc/98/48/27/562984827.db2.gz DBRZLZGTFINYHF-IHRRRGAJSA-N 0 0 446.832 4.245 1 0 IIAFRN Cc1cc(C(=O)NCc2ccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)cc2)no1 ZINC000013439813 562986165 /nfs/dbraw/zinc/98/61/65/562986165.db2.gz WXFHULUPJGNESE-UHFFFAOYSA-N 0 0 448.866 4.320 1 0 IIAFRN O=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccn21 ZINC000013447907 562987041 /nfs/dbraw/zinc/98/70/41/562987041.db2.gz MRSMIJNADYUCNK-UHFFFAOYSA-N 0 0 446.501 4.372 1 0 IIAFRN O=C([C@@H](c1ccccc1)C1CCCC1)N1Cc2ncn(Cc3ccccc3)c2C[C@H]1CO ZINC000013446937 562987059 /nfs/dbraw/zinc/98/70/59/562987059.db2.gz NVFZUNWPVQAWLB-OZXSUGGESA-N 0 0 429.564 4.151 1 0 IIAFRN c1ccc(CCCCOc2ccc(-c3nnn(CCCCCCc4nn[nH]n4)n3)cc2)cc1 ZINC000013452701 562987516 /nfs/dbraw/zinc/98/75/16/562987516.db2.gz QUTCZSJUGJZRQB-UHFFFAOYSA-N 0 0 446.559 4.058 1 0 IIAFRN CCOC(=O)CCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000013560474 562994201 /nfs/dbraw/zinc/99/42/01/562994201.db2.gz RILULYVJZUCETM-UHFFFAOYSA-N 0 0 436.593 4.091 1 0 IIAFRN NS(=O)(=O)c1ccc([C@@H](Nc2nc3ccccc3s2)C(=O)c2ccc(F)cc2)cc1 ZINC000013588956 562996067 /nfs/dbraw/zinc/99/60/67/562996067.db2.gz KNTSICBLNAURTI-LJQANCHMSA-N 0 0 441.509 4.119 1 0 IIAFRN O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2csc3ccccc32)CC1 ZINC000013611796 562997977 /nfs/dbraw/zinc/99/79/77/562997977.db2.gz YODWHIXZDXJUBK-UHFFFAOYSA-N 0 0 428.535 4.211 1 0 IIAFRN CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2ccc3ncccc3c2)C1=O ZINC000013733044 563002036 /nfs/dbraw/zinc/00/20/36/563002036.db2.gz HTXFPYKAMXDISC-XMMPIXPASA-N 0 0 435.487 4.196 1 0 IIAFRN COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3[C@H]2c2ccccc2)CC1 ZINC000013776801 563005857 /nfs/dbraw/zinc/00/58/57/563005857.db2.gz FKOSGXMANSILLW-AREMUKBSSA-N 0 0 427.548 4.063 1 0 IIAFRN COc1ccccc1CNC(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 ZINC000013780791 563006567 /nfs/dbraw/zinc/00/65/67/563006567.db2.gz XKQPIEOPZOUGLA-QHCPKHFHSA-N 0 0 443.547 4.275 1 0 IIAFRN COCCN(CCOC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1SC ZINC000013795071 563007303 /nfs/dbraw/zinc/00/73/03/563007303.db2.gz DOCRAWHSGUKXNK-UHFFFAOYSA-N 0 0 429.590 4.068 1 0 IIAFRN NC(=O)c1cc(/C=C/C(=O)N2CCOCC2)ccc1Sc1ccc(Cl)cc1Cl ZINC000013814888 563009298 /nfs/dbraw/zinc/00/92/98/563009298.db2.gz SVYQDCOHYDAZPE-QHHAFSJGSA-N 0 0 437.348 4.116 1 0 IIAFRN O=C(N[C@@H](c1ccccc1)[C@H](O)c1ccccc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000013828890 563010900 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4.354 1 0 IIAFRN O=C(NN1C(=O)CS[C@@H]1c1ccccc1F)c1cc(-c2ccc(F)cc2F)ccc1O ZINC000035920712 563090471 /nfs/dbraw/zinc/09/04/71/563090471.db2.gz UTHJWIWNDNWLSF-JOCHJYFZSA-N 0 0 444.434 4.396 1 0 IIAFRN CCCCc1nc([C@H](O)c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCCC)n1 ZINC000036222099 563092145 /nfs/dbraw/zinc/09/21/45/563092145.db2.gz NOVUMUDDZMIRDN-JOCHJYFZSA-N 0 0 431.544 4.350 1 0 IIAFRN CCc1nc2cc(CN3CCC(NC(=O)c4cc(=O)c5ccc(F)cc5o4)CC3)ccc2o1 ZINC000036351699 563093400 /nfs/dbraw/zinc/09/34/00/563093400.db2.gz QFXCDRSZIXBCQY-UHFFFAOYSA-N 0 0 449.482 4.030 1 0 IIAFRN COCCNC(=O)N1[C@@H]2CC[C@H]1CC(c1ccc(-c3ccccc3)c(F)c1)=C2C(=O)OC ZINC000036388445 563094781 /nfs/dbraw/zinc/09/47/81/563094781.db2.gz IMMBHUAMYNDENL-PGRDOPGGSA-N 0 0 438.499 4.012 3 0 IIAFRN COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1 ZINC000036388486 563094883 /nfs/dbraw/zinc/09/48/83/563094883.db2.gz CVEGQYSDLHLYGN-MAUKXSAKSA-N 0 0 438.446 4.354 3 0 IIAFRN CCc1nc(Cl)c(C2C(C(=O)OCC(C)C)=C(C)NC(C)=C2C(=O)OCC(C)C)[nH]1 ZINC000038269202 563097345 /nfs/dbraw/zinc/09/73/45/563097345.db2.gz LJILYATXUDXMDR-UHFFFAOYSA-N 0 0 437.968 4.259 1 0 IIAFRN Cc1ccccc1-n1c(CSc2ncnc3[nH]cnc32)nc2cccc(Cl)c2c1=O ZINC000038469423 563097828 /nfs/dbraw/zinc/09/78/28/563097828.db2.gz ULJHRLXEOKBUDN-UHFFFAOYSA-N 0 0 434.912 4.306 1 0 IIAFRN O=C(Nc1cccc2ccccc21)N1Cc2ccccc2N(CCN2CCOCC2)C1=O ZINC000040429718 563103225 /nfs/dbraw/zinc/10/32/25/563103225.db2.gz HJLBLBURTOHNHG-UHFFFAOYSA-N 0 0 430.508 4.146 1 0 IIAFRN CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-c2ccncc2)n1 ZINC000040763215 563106427 /nfs/dbraw/zinc/10/64/27/563106427.db2.gz BRATTWZIZIVAAP-NRFANRHFSA-N 0 0 427.593 4.251 1 0 IIAFRN Cc1cc2c(cc1Cl)S[C@H](C(=O)c1ccc(Br)cc1)NS2(=O)=O ZINC000040862919 563108409 /nfs/dbraw/zinc/10/84/09/563108409.db2.gz OSTSHZCZMQIPDU-OAHLLOKOSA-N 0 0 432.748 4.004 1 0 IIAFRN CC[C@H](C(=O)OC[C@]1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1)c1ccccc1 ZINC000040891637 563109838 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CC(C)(O)CNc1nc2c(ncn2C2CCCC2)c(NCc2ccc(-c3ccco3)nc2)n1 ZINC000096273137 563196878 /nfs/dbraw/zinc/19/68/78/563196878.db2.gz UQACTWBIVHZYNE-UHFFFAOYSA-N 0 0 447.543 4.391 1 0 IIAFRN Cc1cc(C)n2nc(SCc3nnc(SCc4ccc(F)c(F)c4)s3)nc2n1 ZINC000096928615 563198327 /nfs/dbraw/zinc/19/83/27/563198327.db2.gz YERVZPBLUUEPJQ-UHFFFAOYSA-N 0 0 436.538 4.455 1 0 IIAFRN COc1ccccc1OCCN1C[C@@H](COc2ccc3[nH]c4ccccc4c3c2)OCC1=O ZINC000096939477 563200038 /nfs/dbraw/zinc/20/00/38/563200038.db2.gz LHORLMYAKDMTSB-IBGZPJMESA-N 0 0 446.503 4.015 1 0 IIAFRN C[C@H](C(=O)C1=NC[C@H](C)C1)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C ZINC000070454885 291384434 /nfs/dbraw/zinc/38/44/34/291384434.db2.gz WKWLRYIJQILBLO-CHTGKLLNSA-N 0 0 441.612 4.050 1 0 biogenic,in-vitro IIAFRN CN1c2ccccc2N(C)C23N(C)c4ccccc4N(C)C12N(C)c1ccccc1N3C ZINC000005549804 132275323 /nfs/dbraw/zinc/27/53/23/132275323.db2.gz UIRDUSIKQUGNKG-UHFFFAOYSA-N 0 0 426.568 4.053 1 0 IIAFRN 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IIAFRN CCOc1ccccc1CNC(=O)CCC(=O)N1Cc2ccccc2Oc2ncccc21 ZINC000009228910 562968365 /nfs/dbraw/zinc/96/83/65/562968365.db2.gz LDDKQJGFRYJLTF-UHFFFAOYSA-N 0 0 431.492 4.216 3 0 IIAFRN Cc1oc(-c2cccc(NC(=O)c3ccccc3)c2)nc1CNC(=O)c1cc(C)nc(C)n1 ZINC000012027266 562980436 /nfs/dbraw/zinc/98/04/36/562980436.db2.gz RANQKTXICCPAQU-UHFFFAOYSA-N 0 0 441.491 4.239 1 0 IIAFRN CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)[C@@H](C)n2nc(C)cc2C)C3)c1 ZINC000012130801 562980910 /nfs/dbraw/zinc/98/09/10/562980910.db2.gz SFWLVBAKJKYQFX-UTKZUKDTSA-N 0 0 449.526 4.498 1 0 IIAFRN COC(=O)C1(C[C@H]2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1 ZINC000012726508 562983086 /nfs/dbraw/zinc/98/30/86/562983086.db2.gz KBGKBYKTUJJNAG-QGZVFWFLSA-N 0 0 436.936 4.413 3 0 IIAFRN CC(C)=CC[C@@]12Oc3cc(O)ccc3[C@]1(O)Oc1cc3c(c(O)c1C2=O)C=CC(C)(C)O3 ZINC000013108871 562984454 /nfs/dbraw/zinc/98/44/54/562984454.db2.gz GPSKVSZZHKDRDQ-DQEYMECFSA-N 0 0 436.460 4.190 3 0 IIAFRN Cn1cc2c(n1)nc(NC(=O)Nc1ccc(Cl)c(Cl)c1)n1nc(-c3ccco3)nc21 ZINC000013472322 562987941 /nfs/dbraw/zinc/98/79/41/562987941.db2.gz WRFYJOIKSSTMGJ-UHFFFAOYSA-N 0 0 443.254 4.222 1 0 IIAFRN C[C@@H]1c2ccccc2C=C1C(=O)N[C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O ZINC000013601765 562996886 /nfs/dbraw/zinc/99/68/86/562996886.db2.gz KPFNWYVWLUHPGO-MYYSRTQBSA-N 0 0 425.463 4.258 1 0 IIAFRN O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O ZINC000013601758 562996891 /nfs/dbraw/zinc/99/68/91/562996891.db2.gz SHENOGWSAMAHGR-AREMUKBSSA-N 0 0 436.515 4.423 1 0 IIAFRN COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc2[nH]cc(C[C@@H]3CCC[N@@H+]3C)c2c1 ZINC000013607609 562997506 /nfs/dbraw/zinc/99/75/06/562997506.db2.gz ZGTSMVDQMGDNRS-KRWDZBQOSA-N 0 0 433.961 4.267 1 0 IIAFRN COc1cc(NC(=O)c2cnc(N)s2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000013682524 563000970 /nfs/dbraw/zinc/00/09/70/563000970.db2.gz HZCWSBQOFBJTKS-UHFFFAOYSA-N 0 0 436.415 4.257 3 0 IIAFRN COc1cccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1 ZINC000013736220 563002445 /nfs/dbraw/zinc/00/24/45/563002445.db2.gz NOEXOHLZBNPZCS-DEOSSOPVSA-N 0 0 428.488 4.261 1 0 IIAFRN COc1ccc([C@]2(O)OC(=O)C(c3cc(OC)ccc3OC)=C2Cc2ccccc2)cc1 ZINC000013761542 563005171 /nfs/dbraw/zinc/00/51/71/563005171.db2.gz BDMQTGZMPJVDBO-SANMLTNESA-N 0 0 432.472 4.111 1 0 IIAFRN O=C1N(CC2CC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H]([C@@H](F)Cc2ccccc2)N1CC1CC1 ZINC000013782657 563006889 /nfs/dbraw/zinc/00/68/89/563006889.db2.gz QVZZPHLKLCSRAI-QUMGSSFMSA-N 0 0 436.571 4.466 1 0 IIAFRN CCCCN(CC)c1nc(C)nc2c1nnn2-c1ccc(C(C)=O)cc1Br ZINC000013794957 563007207 /nfs/dbraw/zinc/00/72/07/563007207.db2.gz LHACSQFSEYJMAB-UHFFFAOYSA-N 0 0 431.338 4.110 1 0 IIAFRN C[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c2ncnc3Nc2ccccc2)[C@H](O)[C@@H]1O ZINC000013809500 563008887 /nfs/dbraw/zinc/00/88/87/563008887.db2.gz CWAQUMZWZGTFON-HYYMDVBZSA-N 0 0 436.899 4.134 1 0 IIAFRN Cc1ccc(S(=O)(=O)N2CCc3nc(-c4ccccc4)c4c(c3C2)CO[C@@H](C)C4)cc1 ZINC000013817432 563009573 /nfs/dbraw/zinc/00/95/73/563009573.db2.gz ZQYLJUOVIRWDNL-SFHVURJKSA-N 0 0 434.561 4.265 1 0 IIAFRN Cc1nnc2n1-c1sc(I)cc1C(c1ccccc1Cl)=NC2 ZINC000013821116 563010022 /nfs/dbraw/zinc/01/00/22/563010022.db2.gz KJZJHABCRCESGN-UHFFFAOYSA-N 0 0 440.697 4.246 1 0 IIAFRN C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N(C)C ZINC000014971874 563016613 /nfs/dbraw/zinc/01/66/13/563016613.db2.gz TVEYMJJVQHTJRY-JTSKRJEESA-N 0 0 447.595 4.465 1 0 IIAFRN O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(Br)cn2)C1 ZINC000014973996 563016690 /nfs/dbraw/zinc/01/66/90/563016690.db2.gz ODUPBJDLYZOJJA-GFCCVEGCSA-N 0 0 440.139 4.007 1 0 IIAFRN Cc1ccc(Cn2c3ccccc3nc2N2CCC(C(=O)NCc3ccccn3)CC2)cc1 ZINC000021159287 563025140 /nfs/dbraw/zinc/02/51/40/563025140.db2.gz XCAUFFFZHPMYHF-UHFFFAOYSA-N 0 0 439.563 4.321 1 0 IIAFRN COC(=O)c1cccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)c1 ZINC000026291776 563030849 /nfs/dbraw/zinc/03/08/49/563030849.db2.gz DCPKVHZIEYFPMX-UHFFFAOYSA-N 0 0 438.549 4.360 1 0 IIAFRN COc1ccc(CNc2nc(NC[C@H](O)c3ccccc3)nc3c2ncn3C(C)C)cc1 ZINC000026393838 563031758 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563061336 /nfs/dbraw/zinc/06/13/36/563061336.db2.gz OEBOLDQUYJRXFJ-QZTJIDSGSA-N 0 0 445.195 4.357 1 0 IIAFRN CC(C)[C@@H](C(=O)OCc1ccccc1)N1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3CN2C1(C)C ZINC000028875152 563067652 /nfs/dbraw/zinc/06/76/52/563067652.db2.gz KNPHBFFOCSOBIE-ZEQRLZLVSA-N 0 0 445.563 4.241 1 0 IIAFRN CCCC[C@@H](CC)C[NH2+]CCNc1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1OC ZINC000028949316 563069381 /nfs/dbraw/zinc/06/93/81/563069381.db2.gz OJORKNWWENEZBJ-OAHLLOKOSA-N 0 0 447.551 4.400 1 0 IIAFRN COC(=O)n1c(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)c2ccccc2)C3)cc2ccccc21 ZINC000028949482 563069388 /nfs/dbraw/zinc/06/93/88/563069388.db2.gz SHUFLHYMWNTOCX-NRFANRHFSA-N 0 0 446.528 4.369 1 0 IIAFRN CC(=O)NCc1ccc2c(c1)nc(Cn1c3ccccc3n(C(C)C)c1=O)n2CCC(C)C ZINC000028952216 563069726 /nfs/dbraw/zinc/06/97/26/563069726.db2.gz VZYDPHRJZRXQBW-UHFFFAOYSA-N 0 0 447.583 4.464 1 0 IIAFRN CS(=O)(=O)c1ccc(-c2ccc3c(c2)ncc(C(N)=O)c3Nc2ccc(F)cc2)cc1 ZINC000028960671 563070696 /nfs/dbraw/zinc/07/06/96/563070696.db2.gz RTWBLNOSOIEHFD-UHFFFAOYSA-N 0 0 435.480 4.287 1 0 IIAFRN CC1CCN(C(=O)c2cccc(CS(=O)(=O)c3c(Cl)cccc3Cl)n2)CC1 ZINC000029050570 563073004 /nfs/dbraw/zinc/07/30/04/563073004.db2.gz BKVLGIBPKWJIBY-UHFFFAOYSA-N 0 0 427.353 4.234 1 0 IIAFRN NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2c[nH]c3cc(Cl)ccc32)cc1 ZINC000029060016 563073669 /nfs/dbraw/zinc/07/36/69/563073669.db2.gz OXJNPSXOCUYXDJ-INIZCTEOSA-N 0 0 442.850 4.338 1 0 IIAFRN CS(=O)(=O)c1ccc(-c2nc(NCc3nc4ccccc4[nH]3)cc(C(F)(F)F)n2)cc1 ZINC000029132038 563075769 /nfs/dbraw/zinc/07/57/69/563075769.db2.gz HXGUASPMWZNLTP-UHFFFAOYSA-N 0 0 447.442 4.054 1 0 IIAFRN CCCOC(=O)c1ccc(CO[C@@H](COCc2ccc(OC)cc2)Cn2ccnc2)cc1 ZINC000029341734 563078572 /nfs/dbraw/zinc/07/85/72/563078572.db2.gz ZSCWBXSSDLNENA-XMMPIXPASA-N 0 0 438.524 4.261 1 0 IIAFRN CC(=O)Oc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(OC(C)=O)cc3)cc2)cc1 ZINC000029408927 563079761 /nfs/dbraw/zinc/07/97/61/563079761.db2.gz LXNIBNWEJCYJAD-UHFFFAOYSA-N 0 0 432.432 4.042 1 0 IIAFRN CCOC(=O)C(C)(C)CCCCO[C@@H](COCc1ccc(OC)cc1)Cn1ccnc1 ZINC000029481827 563081129 /nfs/dbraw/zinc/08/11/29/563081129.db2.gz OBSLRKBLZYDQFS-JOCHJYFZSA-N 0 0 432.561 4.253 1 0 IIAFRN Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3cncn3C)nc1)CC2 ZINC000029549969 563081861 /nfs/dbraw/zinc/08/18/61/563081861.db2.gz LBADZHVGVVXFCB-UHFFFAOYSA-N 0 0 431.418 4.316 1 0 IIAFRN O=C(c1ccc(-c2cccc(OC(F)(F)F)c2)cc1)N1CCN(c2ncccn2)CC1 ZINC000034806230 563087868 /nfs/dbraw/zinc/08/78/68/563087868.db2.gz VEBHUNRIWMOSAA-UHFFFAOYSA-N 0 0 428.414 4.005 1 0 IIAFRN CC1(C)CCc2c(c3c(nc2N2CCOCC2)oc2c3ncnc2NCc2cccnc2)C1 ZINC000034986535 563088719 /nfs/dbraw/zinc/08/87/19/563088719.db2.gz MERWGYSKTWXXSP-UHFFFAOYSA-N 0 0 444.539 4.130 1 0 IIAFRN Cc1cc(NC(=S)NC(=O)c2ccccc2)ccc1Oc1ncc(Br)cn1 ZINC000035827718 563090068 /nfs/dbraw/zinc/09/00/68/563090068.db2.gz PULBTOWHFBCCAI-UHFFFAOYSA-N 0 0 443.326 4.467 1 0 IIAFRN COc1cc(Nc2cc(-n3cc(C)c4c3CCCC4=O)ccc2C(N)=O)cc(OC)c1OC ZINC000036486136 563095609 /nfs/dbraw/zinc/09/56/09/563095609.db2.gz MDIJBAINBMQUIN-UHFFFAOYSA-N 0 0 449.507 4.173 1 0 IIAFRN CC(C)(C)c1ccc(CNC(=S)N[C@H]2CCCc3cc(NS(C)(=O)=O)ccc32)cc1 ZINC000040404671 563101145 /nfs/dbraw/zinc/10/11/45/563101145.db2.gz WCENFABVIZISMS-NRFANRHFSA-N 0 0 445.654 4.397 1 0 IIAFRN COc1cc(C2=C(c3cn(COC(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC ZINC000040421796 563102339 /nfs/dbraw/zinc/10/23/39/563102339.db2.gz CPWSAJBBZKPYRF-UHFFFAOYSA-N 0 0 436.508 4.090 1 0 IIAFRN CC1=C(S[C@@H]2CCOC2=O)[C@@]2(C)C[C@H](O)[C@@]3(F)[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]2C1 ZINC000040511526 563104413 /nfs/dbraw/zinc/10/44/13/563104413.db2.gz JBNWTNXLSLDHLW-QITKAHHGSA-N 0 0 432.557 4.290 1 0 IIAFRN C[C@H](NC1=NC(=O)[C@](C)(c2ccc(C(=O)N3CCCC3)cc2)S1)c1ccc(F)cc1 ZINC000040846805 563107496 /nfs/dbraw/zinc/10/74/96/563107496.db2.gz BUZILYNNMFZUEV-WNSKOXEYSA-N 0 0 425.529 4.257 1 0 IIAFRN COc1cccc(CN2C[C@]3(CC(C)(C)Oc4ccc(Br)cc43)OCC2=O)c1 ZINC000040861793 563108177 /nfs/dbraw/zinc/10/81/77/563108177.db2.gz MBDYMUQZVVFDSM-QFIPXVFZSA-N 0 0 446.341 4.273 1 0 IIAFRN Cc1cc2c(cc1Cl)S[C@@H](C(=O)c1ccc(Br)cc1)NS2(=O)=O ZINC000040862921 563108416 /nfs/dbraw/zinc/10/84/16/563108416.db2.gz OSTSHZCZMQIPDU-HNNXBMFYSA-N 0 0 432.748 4.004 1 0 IIAFRN CCCC(CCC)C(=O)OC[C@]1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1 ZINC000040863834 563108553 /nfs/dbraw/zinc/10/85/53/563108553.db2.gz PIHGHHLPHXABGM-DGJFXRHUSA-N 0 0 439.346 4.270 1 0 IIAFRN O=C([O-])c1cccc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2ccc(Cl)nc2)CC3)c1 ZINC000040867328 563108928 /nfs/dbraw/zinc/10/89/28/563108928.db2.gz MNUKAUHYDBVOLU-UGKGYDQZSA-N 0 0 438.911 4.406 1 0 IIAFRN COc1ccc(CNc2nc3c(C(C)C)cnn3c(NCc3ccc(OC)cc3)n2)cc1 ZINC000040879211 563109632 /nfs/dbraw/zinc/10/96/32/563109632.db2.gz CRBBGILGTMMEOH-UHFFFAOYSA-N 0 0 432.528 4.489 1 0 IIAFRN COc1ccccc1C(=O)Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1 ZINC000040895480 563110368 /nfs/dbraw/zinc/11/03/68/563110368.db2.gz VFHGEQOHENPOIL-UHFFFAOYSA-N 0 0 436.475 4.198 1 0 IIAFRN COc1cccc(CSc2nnc([C@@H](C)Sc3nc4nc(C)cc(C)n4n3)o2)c1 ZINC000040918555 563111855 /nfs/dbraw/zinc/11/18/55/563111855.db2.gz VBVPTTDEBJJNPC-CYBMUJFWSA-N 0 0 428.543 4.278 1 0 IIAFRN Cc1ccc([C@@H]2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C(C)Nc3ccnn32)cc1C ZINC000040935142 563112550 /nfs/dbraw/zinc/11/25/50/563112550.db2.gz XOCBRHYKFZEESC-RUZDIDTESA-N 0 0 445.542 4.277 1 0 IIAFRN CN(c1nc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2[nH]1)[C@H]1CCOC1 ZINC000040937559 563113092 /nfs/dbraw/zinc/11/30/92/563113092.db2.gz SERMJUONYNLZRA-KRWDZBQOSA-N 0 0 432.446 4.378 1 0 IIAFRN O=C1NC(=O)c2c1c1c3cc(O)ccc3n(CCCn3ccnc3)c1cc2-c1ccccc1 ZINC000042887438 563115920 /nfs/dbraw/zinc/11/59/20/563115920.db2.gz KSTJZQFBPSHFQK-UHFFFAOYSA-N 0 0 436.471 4.338 1 0 IIAFRN Cc1cccc2[nH]c(-c3cccc(-c4cccc(NC(=O)c5cn(C)c(=O)n5C)c4)c3)nc21 ZINC000045325199 563130953 /nfs/dbraw/zinc/13/09/53/563130953.db2.gz AZEAUAGBWVHZHR-UHFFFAOYSA-N 0 0 437.503 4.495 1 0 IIAFRN O=C(NCCc1cn(-c2ccccc2)nn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339350 563131865 /nfs/dbraw/zinc/13/18/65/563131865.db2.gz DJGAOMZEPZQUDX-UHFFFAOYSA-N 0 0 428.336 4.277 1 0 IIAFRN COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4cnccc4c3)c2)cc1OC ZINC000045365025 563132979 /nfs/dbraw/zinc/13/29/79/563132979.db2.gz FQPWBYFCQBWTRI-UHFFFAOYSA-N 0 0 441.487 4.434 1 0 IIAFRN COc1cc2c(cc1OC)[C@@H](Cc1ccccc1)N(CC(=O)NCc1ccccc1)CC2 ZINC000045498641 563134698 /nfs/dbraw/zinc/13/46/98/563134698.db2.gz WQVAQRAJJHVITJ-XMMPIXPASA-N 0 0 430.548 4.162 1 0 IIAFRN CN1C(=O)c2cccc(CC(=O)Nc3nc(-c4cccc(C(F)(F)F)c4)cs3)c2C1=O ZINC000049036457 563136469 /nfs/dbraw/zinc/13/64/69/563136469.db2.gz MYIJPYOIQWNCTL-UHFFFAOYSA-N 0 0 445.422 4.236 1 0 IIAFRN COc1ccc(C[C@@]2(C(=O)OCc3ccccc3)CCCN2C(C)=O)cc1C(F)(F)F ZINC000049112968 563138422 /nfs/dbraw/zinc/13/84/22/563138422.db2.gz RTVTVBAMFSTSSP-JOCHJYFZSA-N 0 0 435.442 4.381 1 0 IIAFRN C[C@H](CCCCNC(=O)NO)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C ZINC000049803425 563140090 /nfs/dbraw/zinc/14/00/90/563140090.db2.gz MBTDKBOCJRSRAL-VPZVJBPJSA-N 0 0 434.621 4.456 1 0 IIAFRN CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc4ccccc4c3)c2C1)c1ccccc1 ZINC000053242670 563141488 /nfs/dbraw/zinc/14/14/88/563141488.db2.gz NMLXJFSXXUHYMH-QFIPXVFZSA-N 0 0 426.476 4.045 1 0 IIAFRN C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2[C@@H](C[C@@H](O)c2ccccc2)S1(=O)=O ZINC000058511849 563143774 /nfs/dbraw/zinc/14/37/74/563143774.db2.gz SUODWKMMJQIJQB-IWMITWMQSA-N 0 0 431.945 4.065 1 0 IIAFRN C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2[C@@H](C[C@H](O)c2ccccc2)S1(=O)=O ZINC000058511356 563143819 /nfs/dbraw/zinc/14/38/19/563143819.db2.gz SUODWKMMJQIJQB-ONGXBYRLSA-N 0 0 431.945 4.065 1 0 IIAFRN Cn1c(=O)c2cc(NC(=O)NCCc3cccs3)ccc2n1C/C=C/c1ccccc1 ZINC000061903761 563147991 /nfs/dbraw/zinc/14/79/91/563147991.db2.gz DOXOYFSLEORKKP-WEVVVXLNSA-N 0 0 432.549 4.479 3 0 IIAFRN COc1ccc(NC(=O)[C@@]2(C)Cc3c(nccc3-c3ccc(NC(C)=O)cc3)O2)cc1OC ZINC000061904272 563148079 /nfs/dbraw/zinc/14/80/79/563148079.db2.gz QRDHWDLGYPEWIN-RUZDIDTESA-N 0 0 447.491 4.057 3 0 IIAFRN CCc1nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cn2c1N(C)CCC(C)C ZINC000061907085 563148731 /nfs/dbraw/zinc/14/87/31/563148731.db2.gz ISMKWDIRGIRTQC-UHFFFAOYSA-N 0 0 433.600 4.341 3 0 IIAFRN COc1ccc(-c2cc(NC=O)c3ncc(-c4cc(OC)c(OC)c(OC)c4)n3c2)cc1 ZINC000061908444 563148973 /nfs/dbraw/zinc/14/89/73/563148973.db2.gz FPEWXWWCNPLOPR-UHFFFAOYSA-N 0 0 433.464 4.271 3 0 IIAFRN O=C(CCCc1ccccc1)N1CCCC[C@@H]1c1cc(C(=O)NCc2cccnc2)no1 ZINC000061909012 563149139 /nfs/dbraw/zinc/14/91/39/563149139.db2.gz JDTIWYFGEDIBNP-JOCHJYFZSA-N 0 0 432.524 4.076 3 0 IIAFRN CC(=O)Nc1ccc(-c2ccnc3c2C[C@](C)(C(=O)Nc2cccc(C(C)=O)c2)O3)cc1 ZINC000061926893 563150045 /nfs/dbraw/zinc/15/00/45/563150045.db2.gz BXIRHEYTBJLKGS-RUZDIDTESA-N 0 0 429.476 4.242 3 0 IIAFRN Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccco3)CC(=O)N12 ZINC000061949400 563151747 /nfs/dbraw/zinc/15/17/47/563151747.db2.gz HEMZPMFJSMSTNB-MLQASWRXSA-N 0 0 442.515 4.065 3 0 IIAFRN CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(Cl)nccn32)n1 ZINC000063540198 563152476 /nfs/dbraw/zinc/15/24/76/563152476.db2.gz ICDHVAJOGIGIOI-UHFFFAOYSA-N 0 0 426.883 4.076 1 0 IIAFRN COc1cc([C@H]2CC(c3ccc(Br)cc3)=NN2C(C)=O)cc(OC)c1OC ZINC000064373544 563152824 /nfs/dbraw/zinc/15/28/24/563152824.db2.gz HWVNVGUMBFMBCO-QGZVFWFLSA-N 0 0 433.302 4.173 1 0 IIAFRN O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2cccnc2)nn1Cc1ccccc1 ZINC000064436481 563152945 /nfs/dbraw/zinc/15/29/45/563152945.db2.gz YQSXASIKWPYYFD-UHFFFAOYSA-N 0 0 430.471 4.217 1 0 IIAFRN CC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccc(F)cc1)C(c1ccccc1)=NN2c1ccccc1 ZINC000064516632 563154312 /nfs/dbraw/zinc/15/43/12/563154312.db2.gz MFFSUKNCGUQGCC-NRFANRHFSA-N 0 0 444.462 4.409 1 0 IIAFRN CN1CCc2nc(C(=O)NCc3ccccc3NC(=O)c3ccc(Cl)s3)sc2C1 ZINC000066065921 563156970 /nfs/dbraw/zinc/15/69/70/563156970.db2.gz OXQIEIPMAQNQEY-UHFFFAOYSA-N 0 0 446.985 4.028 1 0 IIAFRN [NH3+]CCN[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)[O-])cc3n2C1 ZINC000066111539 563158854 /nfs/dbraw/zinc/15/88/54/563158854.db2.gz UYZVFAAPDBHGBU-LJQANCHMSA-N 0 0 433.552 4.364 1 0 IIAFRN COc1ccc(-c2nn3c(nnc3-c3ccc(S(=O)(=O)c4ccccc4)cc3)s2)cc1 ZINC000066258687 563160353 /nfs/dbraw/zinc/16/03/53/563160353.db2.gz HXZKBSJDYXYLAV-UHFFFAOYSA-N 0 0 448.529 4.361 1 0 IIAFRN COc1cc(/C=C/c2c(/C=C/[N+](=O)[O-])cc(OC)c(OC)c2OC)cc(OC)c1OC ZINC000072123098 563163976 /nfs/dbraw/zinc/16/39/76/563163976.db2.gz PHIHZFNNNOCBEU-XBLVEGMJSA-N 0 0 431.441 4.156 1 0 IIAFRN CCCCn1nnnc1[C@H](CCc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000072136458 563164145 /nfs/dbraw/zinc/16/41/45/563164145.db2.gz POZQYKSYLAVZGF-JFKODZOBSA-N 0 0 444.627 4.478 3 0 IIAFRN CCCCn1nnnc1[C@@H](CCc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000072136457 563164163 /nfs/dbraw/zinc/16/41/63/563164163.db2.gz POZQYKSYLAVZGF-MPUSPQBPSA-N 0 0 444.627 4.478 3 0 IIAFRN CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)[C@@H](S(=O)(=O)c2ccccc2)CC1=O ZINC000072176971 563165854 /nfs/dbraw/zinc/16/58/54/563165854.db2.gz VWBAHVJVANDEIL-COPCDDAFSA-N 0 0 438.586 4.259 1 0 IIAFRN CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2c(C)cccc2F)cc1 ZINC000072177979 563166106 /nfs/dbraw/zinc/16/61/06/563166106.db2.gz BOSSDDLXWGLLQD-LJQANCHMSA-N 0 0 442.516 4.134 1 0 IIAFRN C[C@]1([C@@H](O)c2ccc(Br)cc2)OC(=S)N(c2ccc(F)c(Cl)c2)C1=O ZINC000072177670 563166107 /nfs/dbraw/zinc/16/61/07/563166107.db2.gz TXXCSMRCEMUUOZ-WMLDXEAASA-N 0 0 444.709 4.382 1 0 IIAFRN COc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1cccc(Cl)c1 ZINC000072177897 563166117 /nfs/dbraw/zinc/16/61/17/563166117.db2.gz NMJMCDTYCASJJV-UHFFFAOYSA-N 0 0 437.348 4.436 1 0 IIAFRN CCOC(=O)CN(COC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1)C(=O)c1ccccc1 ZINC000072179126 563166461 /nfs/dbraw/zinc/16/64/61/563166461.db2.gz IJLDADABRKTEPE-SFHVURJKSA-N 0 0 449.503 4.158 1 0 IIAFRN O=c1ccn(CCOc2ccc(Cl)cc2Cc2ccc(Cl)cc2Cl)c(=O)[nH]1 ZINC000073156331 563169146 /nfs/dbraw/zinc/16/91/46/563169146.db2.gz WZUYAUINWNYRNH-UHFFFAOYSA-N 0 0 425.699 4.167 1 0 IIAFRN CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4c3ccn4C)cc2)c1 ZINC000073276960 563171685 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432.451 4.352 1 0 IIAFRN COc1ccc(C2=NN(C(=O)[C@H]3COc4ccccc4O3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000095562003 563182501 /nfs/dbraw/zinc/18/25/01/563182501.db2.gz LIMLIMRSYUBBAB-XUZZJYLKSA-N 0 0 432.451 4.352 1 0 IIAFRN Cc1nn(Cc2ccccc2N(C)C)c(C)c1CC(=O)NCc1ccc(F)cc1Cl ZINC000095565316 563183240 /nfs/dbraw/zinc/18/32/40/563183240.db2.gz QTZNGCQHSBZVCY-UHFFFAOYSA-N 0 0 428.939 4.266 1 0 IIAFRN COc1ccc([C@H]2[C@H](c3ccc(N)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000095589091 563189608 /nfs/dbraw/zinc/18/96/08/563189608.db2.gz AGHMHEQQLCDIIY-GOTSBHOMSA-N 0 0 434.492 4.175 1 0 IIAFRN CCOC(=O)[C@@]1(C(=O)Nc2ccccc2Cl)C[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000095593788 563190783 /nfs/dbraw/zinc/19/07/83/563190783.db2.gz LUXJCQJRSKGJIV-FPTDNZKUSA-N 0 0 433.888 4.041 1 0 IIAFRN Cc1cc(OCc2cnnn2-c2ccc(Cl)nc2)c(C)c2c1CC[C@@H]1[C@H]2OC(=O)[C@H]1C ZINC000095594137 563190918 /nfs/dbraw/zinc/19/09/18/563190918.db2.gz RFTPQFKWUHRVIN-KVYZTJHFSA-N 0 0 438.915 4.308 1 0 IIAFRN 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ZINC000013661394 562999675 /nfs/dbraw/zinc/99/96/75/562999675.db2.gz MVFLPQZBOFZKPK-DYESRHJHSA-N 0 0 426.557 4.256 3 0 IIAFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c(C(=O)NCc3cccnc3)n[nH]c12 ZINC000013672657 563000025 /nfs/dbraw/zinc/00/00/25/563000025.db2.gz LAASPRZCSGRTBU-UYDMNARISA-N 0 0 428.536 4.010 1 0 IIAFRN O=C(Nc1nnc(CCc2ccccc2)s1)c1ccc(I)cc1 ZINC000013704308 563001203 /nfs/dbraw/zinc/00/12/03/563001203.db2.gz ISVOIGTWCBLSQY-UHFFFAOYSA-N 0 0 435.290 4.180 1 0 in-vivo IIAFRN CC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O ZINC000013738177 563002811 /nfs/dbraw/zinc/00/28/11/563002811.db2.gz WXUKUCNRQVMHNX-UHFFFAOYSA-N 0 0 428.293 4.076 1 0 IIAFRN CCCCC(=O)C[N@@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1 ZINC000013746898 563004114 /nfs/dbraw/zinc/00/41/14/563004114.db2.gz AFWSQGJVIWWEOP-NKKJXINNSA-N 0 0 439.508 4.025 1 0 IIAFRN COc1cccc2c(C(=O)N[C@H]3CC(C)(C)CCC3(C)C)cn(CCN3CCOCC3)c21 ZINC000013817360 563009539 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4.042 3 0 IIAFRN CCCC[C@H](CC)C(=O)Nc1ccc2cnn(Cc3ccc(-c4nn[nH]n4)cc3OC)c2c1 ZINC000026484461 563032303 /nfs/dbraw/zinc/03/23/03/563032303.db2.gz ICXZQEBOVRHGRL-INIZCTEOSA-N 0 0 447.543 4.428 1 0 IIAFRN O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc(F)cc1 ZINC000026653122 563034676 /nfs/dbraw/zinc/03/46/76/563034676.db2.gz WWHJWJMJDIBWKS-VHEBQXMUSA-N 0 0 431.305 4.332 1 0 IIAFRN CC(C)(COCC(=O)[O-])C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000026659710 563035030 /nfs/dbraw/zinc/03/50/30/563035030.db2.gz LDGXKKJTTYCWMP-HSZRJFAPSA-N 0 0 430.976 4.174 1 0 IIAFRN Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N3CC2 ZINC000027205829 563040778 /nfs/dbraw/zinc/04/07/78/563040778.db2.gz BDCWPZJIZNJTKZ-QHCPKHFHSA-N 0 0 429.907 4.145 1 0 IIAFRN CCOc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccsc1 ZINC000028354285 563053318 /nfs/dbraw/zinc/05/33/18/563053318.db2.gz QRFRIAZRKYHWFQ-UHFFFAOYSA-N 0 0 445.541 4.162 1 0 IIAFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1Cc1c(C(=O)NCCc3cccnc3)n[nH]c12 ZINC000028525553 563056754 /nfs/dbraw/zinc/05/67/54/563056754.db2.gz JWDOKNDGPMTOKG-RFDPFLLZSA-N 0 0 442.563 4.053 1 0 IIAFRN C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(OCC(N)=O)ccc4n3)[C@H]12 ZINC000028572382 563059547 /nfs/dbraw/zinc/05/95/47/563059547.db2.gz WLOQUEZIGLUMHA-GGKDEEGVSA-N 0 0 434.536 4.116 1 0 IIAFRN COc1ccc(CCN2CC(=O)N(CCC(c3ccccc3)c3ccccc3)CC2=O)cc1 ZINC000028641183 563060283 /nfs/dbraw/zinc/06/02/83/563060283.db2.gz OABZSZNZBQEHFI-UHFFFAOYSA-N 0 0 442.559 4.131 1 0 IIAFRN CCc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1 ZINC000028656340 563061451 /nfs/dbraw/zinc/06/14/51/563061451.db2.gz IUXQTYXPFCWQNT-UHFFFAOYSA-N 0 0 449.518 4.355 1 0 IIAFRN Cc1ccc([C@H]2[C@@H](C)C(=O)[C@@H](C)[C@@H](c3ccc(C)cc3)N2C(=O)CN2CCOCC2)cc1 ZINC000028712965 563063070 /nfs/dbraw/zinc/06/30/70/563063070.db2.gz MQGDRRHZWVJFFK-JPRHTOOBSA-N 0 0 434.580 4.102 1 0 IIAFRN O=Cc1ccc(OC[C@H]2COc3cc(Br)c(Br)cc3O2)cc1 ZINC000028714390 563063308 /nfs/dbraw/zinc/06/33/08/563063308.db2.gz OSJIZRIHEAJTJU-LBPRGKRZSA-N 0 0 428.076 4.243 1 0 IIAFRN CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCCc3cccnc3)cc2)c1 ZINC000028822777 563065752 /nfs/dbraw/zinc/06/57/52/563065752.db2.gz CLVPIRKSQDLCNR-UHFFFAOYSA-N 0 0 440.503 4.258 1 0 IIAFRN CCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc([C@@H](C)CCCC(C)(C)OC)s1 ZINC000028827351 563066691 /nfs/dbraw/zinc/06/66/91/563066691.db2.gz OOUQMNMVOKCSIZ-BQFCYCMXSA-N 0 0 441.638 4.082 1 0 IIAFRN COc1ccc(COCCSc2nc(Cc3c(F)cccc3F)c(C)c(=O)[nH]2)cc1 ZINC000028863016 563067099 /nfs/dbraw/zinc/06/70/99/563067099.db2.gz DTVKWGGUCXLKIL-UHFFFAOYSA-N 0 0 432.492 4.265 1 0 IIAFRN COc1ccc(-c2ccc(OCC[N@H+](C)CC(=O)[O-])c(C(=O)c3cccs3)c2)cc1 ZINC000028958297 563070539 /nfs/dbraw/zinc/07/05/39/563070539.db2.gz XZTFQXSORDIFQW-UHFFFAOYSA-N 0 0 425.506 4.050 1 0 IIAFRN CC(C)(C)c1nc2cc(S(=O)(=O)CCC(F)(F)F)ccc2n1CC1CCOCC1 ZINC000029046555 563072617 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0 IIAFRN CCOP(=O)(Cc1ccc(-c2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1)OCC ZINC000029223170 563076814 /nfs/dbraw/zinc/07/68/14/563076814.db2.gz YSLNVVGSRKIVDQ-UHFFFAOYSA-N 0 0 432.413 4.373 1 0 IIAFRN CCCC[C@H](O)c1nc2c(cccc2C(F)(F)F)c(O)c1C(=O)Nc1nccs1 ZINC000029237724 563077120 /nfs/dbraw/zinc/07/71/20/563077120.db2.gz FHPYLSZYMZRHHX-LBPRGKRZSA-N 0 0 425.432 4.479 1 0 IIAFRN COc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1CNC(=O)N1CCN(C)CC1 ZINC000029249319 563077324 /nfs/dbraw/zinc/07/73/24/563077324.db2.gz AZACBQCVYISLJE-UHFFFAOYSA-N 0 0 439.947 4.097 1 0 IIAFRN COc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)c2ccnc3ccccc32)cc1 ZINC000029403899 563079456 /nfs/dbraw/zinc/07/94/56/563079456.db2.gz MJTIRNZLKYGHIH-UHFFFAOYSA-N 0 0 434.473 4.263 1 0 IIAFRN COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CN(c3cccc(F)c3)C2=O)cc1 ZINC000029473978 563080749 /nfs/dbraw/zinc/08/07/49/563080749.db2.gz SROFZMVMGQCTHO-UHFFFAOYSA-N 0 0 437.492 4.195 1 0 IIAFRN CC[C@]1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=C/C(=O)OC)C1 ZINC000029478742 563080909 /nfs/dbraw/zinc/08/09/09/563080909.db2.gz LDINQYNJLOATHW-JFJNVINNSA-N 0 0 445.523 4.129 1 0 IIAFRN CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)N1CCCCC1 ZINC000031905403 563083776 /nfs/dbraw/zinc/08/37/76/563083776.db2.gz MYOJCOVWLGCKIS-JOCHJYFZSA-N 0 0 439.556 4.109 1 0 IIAFRN COC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)c(Cl)c1 ZINC000035002818 563088778 /nfs/dbraw/zinc/08/87/78/563088778.db2.gz ZYXBERMKRGKDRH-UHFFFAOYSA-N 0 0 430.917 4.055 1 0 IIAFRN O=C(Nc1cc(Br)ccc1C(=O)N1CCCCC1)c1cccc2nsnc21 ZINC000035065009 563089184 /nfs/dbraw/zinc/08/91/84/563089184.db2.gz MESYXPFFCGZWQE-UHFFFAOYSA-N 0 0 445.342 4.332 1 0 IIAFRN CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC=C(F)F)c2)C1=O ZINC000035261810 563089765 /nfs/dbraw/zinc/08/97/65/563089765.db2.gz UHWBHOZJAQBPJW-OAQYLSRUSA-N 0 0 437.393 4.077 1 0 IIAFRN Clc1ccc(N2CCN(Cc3cn4nc(N5CCCCC5)ccc4n3)CC2)cc1Cl ZINC000036216611 563092140 /nfs/dbraw/zinc/09/21/40/563092140.db2.gz ACHQQXOLWIKHRK-UHFFFAOYSA-N 0 0 445.398 4.349 1 0 IIAFRN CCCCc1nc([C@@H](O)c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCCC)n1 ZINC000036222101 563092185 /nfs/dbraw/zinc/09/21/85/563092185.db2.gz NOVUMUDDZMIRDN-QFIPXVFZSA-N 0 0 431.544 4.350 1 0 IIAFRN O=C(CCc1ccccc1)N[C@@]1(Cc2ccccc2)CCN(CCc2cccs2)C1=O ZINC000036389157 563094969 /nfs/dbraw/zinc/09/49/69/563094969.db2.gz ZHGDOCUQSXCOKW-AREMUKBSSA-N 0 0 432.589 4.253 3 0 IIAFRN Cc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CO)c(C)c3)no2)c2c1[C@H]1[C@@H](C2)C1(C)C ZINC000036478131 563095530 /nfs/dbraw/zinc/09/55/30/563095530.db2.gz NQUVKYCTZGYLRA-KVSKMBFKSA-N 0 0 440.565 4.418 1 0 IIAFRN CC(C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1 ZINC000038334987 563097414 /nfs/dbraw/zinc/09/74/14/563097414.db2.gz OXNVCIZHPJWTGC-UHFFFAOYSA-N 0 0 434.496 4.098 1 0 IIAFRN Cc1ccc2c(ccc3c2O[C@@H](CN2CCN(c4ccc5ccccc5n4)CC2)CO3)n1 ZINC000038560049 563097963 /nfs/dbraw/zinc/09/79/63/563097963.db2.gz RFMFNQXLWCKMTN-FQEVSTJZSA-N 0 0 426.520 4.053 1 0 IIAFRN Cc1ccc2c(ccc3c2O[C@@H](CN2CCN(c4ccc5cc(F)ccc5n4)CC2)CO3)n1 ZINC000038800873 563098338 /nfs/dbraw/zinc/09/83/38/563098338.db2.gz NRGWSNZJBSMIMP-FQEVSTJZSA-N 0 0 444.510 4.193 1 0 IIAFRN COc1ccc(-c2nnc(-n3c(/C=C/c4ccncc4)nc4ccccc4c3=O)s2)cc1 ZINC000040394938 563100623 /nfs/dbraw/zinc/10/06/23/563100623.db2.gz GKCYUAXNVWRNRL-IZZDOVSWSA-N 0 0 439.500 4.478 1 0 IIAFRN CCc1ccc2[nH]c(-c3ccc(OC)cc3)c(C3=C(Br)C(=O)NC3=O)c2c1 ZINC000040403632 563101124 /nfs/dbraw/zinc/10/11/24/563101124.db2.gz HJCBGSWIGIHZLE-UHFFFAOYSA-N 0 0 425.282 4.168 1 0 IIAFRN CNc1nccc(-c2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3Cl)s2)n1 ZINC000040762427 563106339 /nfs/dbraw/zinc/10/63/39/563106339.db2.gz ZMPQDHMDRQYSKY-UHFFFAOYSA-N 0 0 443.381 4.075 1 0 IIAFRN COc1cc2nc(NCCCN3CCCC3=O)nc(NC3CCCCCC3)c2cc1OC ZINC000040835276 563107145 /nfs/dbraw/zinc/10/71/45/563107145.db2.gz YGDMNISSNPRRKQ-UHFFFAOYSA-N 0 0 441.576 4.206 1 0 IIAFRN COc1ccc(CN2C[C@]3(CC(C)(C)Oc4ccc(Br)cc43)OCC2=O)cc1 ZINC000040848767 563107877 /nfs/dbraw/zinc/10/78/77/563107877.db2.gz ZNEIAVHLBKQFIE-QFIPXVFZSA-N 0 0 446.341 4.273 1 0 IIAFRN CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(NCc2cccc(-c3ccncc3)c2)n1 ZINC000040862856 563108378 /nfs/dbraw/zinc/10/83/78/563108378.db2.gz LHYQEXZGARECKL-HXUWFJFHSA-N 0 0 431.544 4.264 1 0 IIAFRN Cc1ccn2nc(SCc3nnc(SCc4ccc(Br)cc4)o3)nc2n1 ZINC000040915703 563111336 /nfs/dbraw/zinc/11/13/36/563111336.db2.gz KFIGHGFVZBUGSH-UHFFFAOYSA-N 0 0 449.359 4.163 1 0 IIAFRN CC(=O)Nc1ccc(Cc2noc(CCC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 ZINC000040916369 563111453 /nfs/dbraw/zinc/11/14/53/563111453.db2.gz ZVUANOFACNQLHS-UHFFFAOYSA-N 0 0 432.402 4.209 1 0 IIAFRN C[C@@H](Oc1cc(-c2cnc3ccccn32)sc1C(N)=O)c1cc(CO)ccc1Cl ZINC000043011092 563116459 /nfs/dbraw/zinc/11/64/59/563116459.db2.gz MKCSHXFWWQHKCX-GFCCVEGCSA-N 0 0 427.913 4.447 1 0 IIAFRN CN1CCN(C(=O)c2cc(-c3ccc(F)cc3F)ccc2OC(=O)c2ccccc2)CC1 ZINC000043013843 563116664 /nfs/dbraw/zinc/11/66/64/563116664.db2.gz KDAMRQYVAHQTIS-UHFFFAOYSA-N 0 0 436.458 4.239 1 0 IIAFRN COc1cccc(Cn2nc(C)cc(NC(=O)Nc3ccc(Br)cc3)c2=O)c1 ZINC000043023706 563117328 /nfs/dbraw/zinc/11/73/28/563117328.db2.gz WCGKLTDXXVRXLX-UHFFFAOYSA-N 0 0 443.301 4.015 1 0 IIAFRN O=C(Nc1cccc(Br)c1)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 ZINC000043064159 563117847 /nfs/dbraw/zinc/11/78/47/563117847.db2.gz UMDVPCGDZKFDPK-SLDRDFCHSA-N 0 0 437.293 4.013 1 0 IIAFRN O=C(Nc1ncc(-c2ccccc2OCF)cn1)C1CCC2(CC1)OC(=O)c1ccncc12 ZINC000045245427 563126493 /nfs/dbraw/zinc/12/64/93/563126493.db2.gz FWLHMGTVSANAAF-UHFFFAOYSA-N 0 0 448.454 4.039 1 0 IIAFRN O=C(Nc1ncc(-c2cccc(CF)c2)cn1)C1CCC2(CC1)OC(=O)c1ccncc12 ZINC000045320469 563130178 /nfs/dbraw/zinc/13/01/78/563130178.db2.gz SKZUSZAWDBQAEK-UHFFFAOYSA-N 0 0 432.455 4.203 1 0 IIAFRN COc1ccc([C@@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)cc1C(F)(F)F ZINC000045320979 563130188 /nfs/dbraw/zinc/13/01/88/563130188.db2.gz WKDSDPYPMAYPSN-JOCHJYFZSA-N 0 0 440.425 4.016 1 0 IIAFRN O=C(Nc1ncc(-c2ccccc2OCF)cn1)C1CCC2(CC1)OC(=O)c1ncccc12 ZINC000045324722 563130855 /nfs/dbraw/zinc/13/08/55/563130855.db2.gz WZBFDRUPLBYZSJ-UHFFFAOYSA-N 0 0 448.454 4.039 1 0 IIAFRN Cc1cccc(C(=O)Nc2ccnc(N(C)C3CC[NH+](Cc4cccc(O)c4)CC3)c2)c1 ZINC000045334660 563131106 /nfs/dbraw/zinc/13/11/06/563131106.db2.gz ISADBOWCBPACME-UHFFFAOYSA-N 0 0 430.552 4.449 1 0 IIAFRN O=C(CCc1ccccc1)N1CCc2c3ccccc3[nH]c2[C@@H]1COC(=O)N1CCCC1 ZINC000045339848 563131939 /nfs/dbraw/zinc/13/19/39/563131939.db2.gz KPZUWVSPYHLSFM-QHCPKHFHSA-N 0 0 431.536 4.459 1 0 IIAFRN Cc1noc(C)c1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1 ZINC000049047760 563136683 /nfs/dbraw/zinc/13/66/83/563136683.db2.gz MCYVQVBLGCFWKE-INIZCTEOSA-N 0 0 442.519 4.426 1 0 IIAFRN COc1ccc(C(=O)OCCCCCCOC(=O)c2ccc(OC)c(OC)c2)cc1OC ZINC000049803808 563140147 /nfs/dbraw/zinc/14/01/47/563140147.db2.gz QOQVDMLPZGALKE-UHFFFAOYSA-N 0 0 446.496 4.295 1 0 IIAFRN COc1ccc(Br)cc1C(=O)c1cc(OC)c(OC)cc1Br ZINC000053243676 563141504 /nfs/dbraw/zinc/14/15/04/563141504.db2.gz DNRMEXCKXYWZBD-UHFFFAOYSA-N 0 0 430.092 4.468 1 0 IIAFRN O=[N+]([O-])/C(=C\c1cc(Br)cs1)C1=NCCN1Cc1ccc(Cl)nc1 ZINC000059085717 563146164 /nfs/dbraw/zinc/14/61/64/563146164.db2.gz FWTMQHSXAVVZOV-MLPAPPSSSA-N 0 0 427.711 4.091 1 0 IIAFRN COc1cc(NC(=O)c2cc(-c3ccc(F)cc3OC(C)C)[nH]n2)cc(OC)c1OC ZINC000061905967 563148469 /nfs/dbraw/zinc/14/84/69/563148469.db2.gz PHRWDVPTRTUPBD-UHFFFAOYSA-N 0 0 429.448 4.281 3 0 IIAFRN C[C@@]1(C(=O)NCc2ccc(Cl)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl ZINC000061908643 563149071 /nfs/dbraw/zinc/14/90/71/563149071.db2.gz MKVRTQJMPPVDPJ-FQEVSTJZSA-N 0 0 425.743 4.497 3 0 IIAFRN CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCC2CCCCC2)C(=O)N1CCC1=CCCCC1 ZINC000061920939 563149140 /nfs/dbraw/zinc/14/91/40/563149140.db2.gz WRGSDKKPIHXIQO-JOCHJYFZSA-N 0 0 443.632 4.174 3 0 IIAFRN CCc1nc2ccc(C(=O)N(C)Cc3ccco3)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061928122 563150281 /nfs/dbraw/zinc/15/02/81/563150281.db2.gz ABCNGFNXPVHISJ-UHFFFAOYSA-N 0 0 432.524 4.407 3 0 IIAFRN O=C(NCCCSc1nc2ccccc2s1)NC(=O)NCCCc1ccccc1 ZINC000064539440 563155081 /nfs/dbraw/zinc/15/50/81/563155081.db2.gz SRFZHXDEBNAWPF-UHFFFAOYSA-N 0 0 428.583 4.420 1 0 IIAFRN Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)CN(C)C)c2)c1 ZINC000066066407 563157112 /nfs/dbraw/zinc/15/71/12/563157112.db2.gz VUSNQNNIKGYUQC-UHFFFAOYSA-N 0 0 449.580 4.138 1 0 IIAFRN OC[C@H]1CCCN1Cc1nc(-c2cn(CC3CCOCC3)c3c2cccc3Cl)ns1 ZINC000066111972 563158928 /nfs/dbraw/zinc/15/89/28/563158928.db2.gz TYTSMIBSPRJKRV-MRXNPFEDSA-N 0 0 447.004 4.197 1 0 IIAFRN CCOC(=O)c1sc2[nH]c(CCSc3nc4cc(Cl)ccc4[nH]3)nc(=O)c2c1C ZINC000066262188 563160753 /nfs/dbraw/zinc/16/07/53/563160753.db2.gz REUMZRJEEHPMJF-UHFFFAOYSA-N 0 0 448.957 4.334 1 0 IIAFRN O=S(=O)(C1CCCCC1)N1CCN([C@H](c2ccc(Cl)cc2)c2cccnc2)CC1 ZINC000072101640 563162749 /nfs/dbraw/zinc/16/27/49/563162749.db2.gz SNBIGQYCRPLBAJ-JOCHJYFZSA-N 0 0 434.005 4.105 1 0 IIAFRN Cc1onc(-c2c(C)cccc2C)c1CC(=O)NCc1ccc(OCC(F)(F)F)nc1 ZINC000072142675 563164798 /nfs/dbraw/zinc/16/47/98/563164798.db2.gz BBXYEZZECJBDRM-UHFFFAOYSA-N 0 0 433.430 4.462 1 0 IIAFRN O=C(Nc1ccccc1F)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072177902 563166098 /nfs/dbraw/zinc/16/60/98/563166098.db2.gz QVPUWQGLNOQOLC-UZUQRXQVSA-N 0 0 444.510 4.401 1 0 IIAFRN COc1cc2c(C)c(OC)c(=O)oc2cc1OCCCCOc1cc(O)cc(N(C)C)c1 ZINC000073240538 563171276 /nfs/dbraw/zinc/17/12/76/563171276.db2.gz XPLUXJZLCXRYPW-UHFFFAOYSA-N 0 0 443.496 4.128 1 0 IIAFRN CNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(C(=O)c3ccccc3)CC2)n1 ZINC000073298369 563172223 /nfs/dbraw/zinc/17/22/23/563172223.db2.gz CQFKLQUZXGLPDN-UHFFFAOYSA-N 0 0 445.571 4.299 1 0 IIAFRN O=S1(=O)CCC([C@@H]2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c4ccccc4[nH]c32)CC1 ZINC000084671841 563175389 /nfs/dbraw/zinc/17/53/89/563175389.db2.gz UAWQTTVKSRHYOM-GGAORHGYSA-N 0 0 446.576 4.311 1 0 IIAFRN COCCN(CCOC)Cc1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn21 ZINC000095552749 563180879 /nfs/dbraw/zinc/18/08/79/563180879.db2.gz BJBASETWGBTAER-UHFFFAOYSA-N 0 0 437.371 4.415 1 0 IIAFRN O=C(NCC1CC1)c1c2c(sc1NC(=O)c1ccccc1OC(F)(F)F)COCC2 ZINC000095560136 563182154 /nfs/dbraw/zinc/18/21/54/563182154.db2.gz FOMLKVUZJGVNAW-UHFFFAOYSA-N 0 0 440.443 4.112 1 0 IIAFRN COc1ccc(NC(=O)N(C[C@H](O)CO)[C@@H](C)c2ccccc2)cc1OCCCC(C)C ZINC000095564025 563183071 /nfs/dbraw/zinc/18/30/71/563183071.db2.gz LXTPCDNWFJETGK-UGKGYDQZSA-N 0 0 444.572 4.459 1 0 IIAFRN COc1ccc(C2=NN(C(=O)[C@H]3COc4ccccc4O3)[C@H](c3cccc(F)c3)C2)cc1 ZINC000095563918 563183089 /nfs/dbraw/zinc/18/30/89/563183089.db2.gz TWTHDBJMRQWRBZ-XUZZJYLKSA-N 0 0 432.451 4.352 1 0 IIAFRN O=S(=O)(Nc1ccc(CCO)cc1)c1ccc(-c2ccc(Br)cc2)cc1 ZINC000095583498 563188283 /nfs/dbraw/zinc/18/82/83/563188283.db2.gz KSNQDHQHWUBNRT-UHFFFAOYSA-N 0 0 432.339 4.452 1 0 IIAFRN O[C@H](COc1ccc(Cl)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000095592519 563190565 /nfs/dbraw/zinc/19/05/65/563190565.db2.gz YJBMHZPKGPGZOZ-KRWDZBQOSA-N 0 0 429.775 4.204 1 0 IIAFRN CCOC(=O)[C@]1(C(=O)Nc2ccccc2Cl)C[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000095593390 563190713 /nfs/dbraw/zinc/19/07/13/563190713.db2.gz LUXJCQJRSKGJIV-RCDICMHDSA-N 0 0 433.888 4.041 1 0 IIAFRN CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C(C)(C)C)cc1 ZINC000095596273 563191542 /nfs/dbraw/zinc/19/15/42/563191542.db2.gz AJXIAISTEXNTHM-NRFANRHFSA-N 0 0 433.556 4.405 3 0 IIAFRN O=C(NC1CCCCC1)[C@H](c1ccncc1)n1c2ccccc2nc(-c2ccccc2)c1=O ZINC000095598832 563192246 /nfs/dbraw/zinc/19/22/46/563192246.db2.gz HMUGSGVASGIYQF-VWLOTQADSA-N 0 0 438.531 4.497 3 0 IIAFRN CCc1ccc(N2C[C@H]3CN(C(=O)Nc4ccc(OC(F)(F)F)cc4)C[C@H]3C2=O)cc1 ZINC000096169527 563195389 /nfs/dbraw/zinc/19/53/89/563195389.db2.gz BVXPXCFIGDWPIB-DNVCBOLYSA-N 0 0 433.430 4.274 1 0 IIAFRN COc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1OC ZINC000096173056 563195729 /nfs/dbraw/zinc/19/57/29/563195729.db2.gz CHOSDPFKVBBAJD-UHFFFAOYSA-N 0 0 446.551 4.056 1 0 IIAFRN COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(OC)C1 ZINC000096935089 563199486 /nfs/dbraw/zinc/19/94/86/563199486.db2.gz PCOJXJDERCUUJF-UHFFFAOYSA-N 0 0 446.910 4.274 1 0 IIAFRN COc1cc(/C=C/C(=O)Nc2ccccc2N)ccc1OCC(=O)Nc1ccccc1F ZINC000096938640 563199781 /nfs/dbraw/zinc/19/97/81/563199781.db2.gz ZICACSFBFRTFFS-ACCUITESSA-N 0 0 435.455 4.086 1 0 IIAFRN O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(NC(=O)C2CC2)cc1 ZINC000096940216 563200157 /nfs/dbraw/zinc/20/01/57/563200157.db2.gz OCKMJWOFMCSMEX-UHFFFAOYSA-N 0 0 431.521 4.075 3 0 IIAFRN COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@H](C)C2 ZINC000015270571 291382627 /nfs/dbraw/zinc/38/26/27/291382627.db2.gz FQRABLUDNBDAFZ-JWCBKOKGSA-N 0 0 444.480 4.246 1 0 biogenic,in-vitro IIAFRN Cc1c2c(nn1-c1ccc(C)cc1)c(N1CCC(C(=O)N3CCC(C)CC3)CC1)nnc2C ZINC000008594209 132284505 /nfs/dbraw/zinc/28/45/05/132284505.db2.gz DIKRGPPJGSDEIP-UHFFFAOYSA-N 0 0 446.599 4.216 3 0 IIAFRN O=C(COC(=O)C12C[C@H]3C[C@H](CC(Br)(C3)C1)C2)Nc1c(F)cccc1F ZINC000012571077 526906414 /nfs/dbraw/zinc/90/64/14/526906414.db2.gz GXSWSXFPBMDFLS-ORMMXULVSA-N 0 0 428.273 4.180 1 0 IIAFRN O=C(OC[C@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]21)c1ccccc1 ZINC000104272766 557323628 /nfs/dbraw/zinc/32/36/28/557323628.db2.gz NUFDHWUEKBIADG-GJTYKATRSA-N 0 0 444.524 4.089 1 0 IIAFRN COc1c([C@@H]2COc3cc4c(cc3C2=O)C[C@H](O)C(C)(C)O4)ccc2c1CCC(C)(C)O2 ZINC000003197610 560188812 /nfs/dbraw/zinc/18/88/12/560188812.db2.gz NMWLIIRACAPWHT-AVRDEDQJSA-N 0 0 438.520 4.232 1 0 in-vitro IIAFRN CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)cc1 ZINC000000591689 562918314 /nfs/dbraw/zinc/91/83/14/562918314.db2.gz VHGJVDSEBQVHRX-UHFFFAOYSA-N 0 0 425.407 4.317 1 0 IIAFRN Cc1cc(C(=O)NCc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)no1 ZINC000001483393 562922140 /nfs/dbraw/zinc/92/21/40/562922140.db2.gz WOJRZGAQFSZIDL-UHFFFAOYSA-N 0 0 448.866 4.320 1 0 IIAFRN O=c1c2cc(I)ccc2nc(-c2cccs2)n1-c1ccc(O)cc1 ZINC000001663516 562924365 /nfs/dbraw/zinc/92/43/65/562924365.db2.gz UTDKIHJQVHYEBZ-UHFFFAOYSA-N 0 0 446.269 4.424 1 0 IIAFRN C[C@@H](NC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000004035538 562941110 /nfs/dbraw/zinc/94/11/10/562941110.db2.gz PRSVSIRKCHKZAT-NXTQRVMMSA-N 0 0 439.629 4.266 3 0 IIAFRN O=C(Cc1cccs1)N(C[C@@H]1CCCO1)[C@H](C(=O)NC1CCCC1)c1cccs1 ZINC000004411553 562943302 /nfs/dbraw/zinc/94/33/02/562943302.db2.gz CRZVIMUDNUKTIP-UWJYYQICSA-N 0 0 432.611 4.160 3 0 IIAFRN CCn1nc(C)c2c1n([C@@H](C)C(=O)NCc1cccc(OC)c1)c(=O)cc2-c1ccccc1 ZINC000008605328 562956680 /nfs/dbraw/zinc/95/66/80/562956680.db2.gz MLHMMEGKFPWOSY-SFHVURJKSA-N 0 0 444.535 4.079 1 0 IIAFRN CC1(C)SC(=S)N(Cc2ccc3c(c2)OCO3)[C@@H]1N(O)C(=O)NC1CCCCC1 ZINC000008666123 562960421 /nfs/dbraw/zinc/96/04/21/562960421.db2.gz OLZNOLMCUCLSGY-QGZVFWFLSA-N 0 0 437.587 4.087 3 0 IIAFRN COC(=O)c1c(CSc2ccc(C)c(C)c2)noc1C(=O)NCc1ccc(OC)cc1 ZINC000008666561 562960524 /nfs/dbraw/zinc/96/05/24/562960524.db2.gz HSSGHPZMTQFWLI-UHFFFAOYSA-N 0 0 440.521 4.309 3 0 IIAFRN C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCN(Cc3ccccc3)C2=O)cc1 ZINC000012355197 562981286 /nfs/dbraw/zinc/98/12/86/562981286.db2.gz BYBNOEUBQBNKNC-QGZVFWFLSA-N 0 0 429.524 4.472 1 0 IIAFRN O=C(NCc1cccc(Br)c1)[C@@H]1CC(c2ccccc2C(F)(F)F)=NO1 ZINC000012466665 562982195 /nfs/dbraw/zinc/98/21/95/562982195.db2.gz AVIKCXNNUXIQJP-INIZCTEOSA-N 0 0 427.220 4.277 3 0 IIAFRN CN1N=C(C(=O)N2CCc3c4ccccc4[nH]c3[C@H]2c2c(F)cccc2Cl)CCC1=O ZINC000012593179 562982738 /nfs/dbraw/zinc/98/27/38/562982738.db2.gz OWQTUKBVECSRCH-JOCHJYFZSA-N 0 0 438.890 4.043 3 0 IIAFRN O=C(NCc1cccs1)c1cc(-c2ccccc2)nn1C[C@@H]1CC(c2cccnc2)=NO1 ZINC000012725782 562983099 /nfs/dbraw/zinc/98/30/99/562983099.db2.gz BADICKUQZSEYFI-IBGZPJMESA-N 0 0 443.532 4.130 3 0 IIAFRN O=C(NC[C@@H]1CCCO1)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F ZINC000013124138 562984842 /nfs/dbraw/zinc/98/48/42/562984842.db2.gz DBRZLZGTFINYHF-BFHYXJOUSA-N 0 0 446.832 4.245 1 0 IIAFRN CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc31)C(NN)=N2 ZINC000013450121 562987241 /nfs/dbraw/zinc/98/72/41/562987241.db2.gz JPKYESBMQSPUMY-UHFFFAOYSA-N 0 0 442.544 4.164 1 0 IIAFRN Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NS(C)(=O)=O)C3)c1-c1ccc(F)cc1 ZINC000013471236 562987884 /nfs/dbraw/zinc/98/78/84/562987884.db2.gz OAOOUVFCVORAIE-NRFANRHFSA-N 0 0 438.524 4.070 1 0 IIAFRN COc1cc2[nH]c(-c3ccc4c(c3)[C@H](N(C)C(C)=O)CC4)cc(=O)c2cc1-c1cnco1 ZINC000013487612 562989418 /nfs/dbraw/zinc/98/94/18/562989418.db2.gz WRHJLXLGYDLCIC-JOCHJYFZSA-N 0 0 429.476 4.324 1 0 IIAFRN CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1-c1ccccc1 ZINC000013583846 562994912 /nfs/dbraw/zinc/99/49/12/562994912.db2.gz VUTBNZBZLZDGMS-IBGZPJMESA-N 0 0 440.544 4.245 1 0 IIAFRN CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1C1CCCC1 ZINC000013583839 562994959 /nfs/dbraw/zinc/99/49/59/562994959.db2.gz WCHFDGODTPCJAM-SFHVURJKSA-N 0 0 432.565 4.371 1 0 IIAFRN COc1c(C(=O)NCCN2CCc3ccccc3C2)cc(Br)c2ccccc21 ZINC000013588498 562995946 /nfs/dbraw/zinc/99/59/46/562995946.db2.gz LQOYFQQIZFEVDY-UHFFFAOYSA-N 0 0 439.353 4.399 1 0 IIAFRN CCCCN1C(=O)N(CCCC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 ZINC000013604416 562997140 /nfs/dbraw/zinc/99/71/40/562997140.db2.gz USVBEQBEZXWMMT-XPGKHFPBSA-N 0 0 438.612 4.269 1 0 IIAFRN O=C(NC1CC1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1 ZINC000013634714 562998168 /nfs/dbraw/zinc/99/81/68/562998168.db2.gz YJYRQWHMDULZNH-PGRDOPGGSA-N 0 0 447.453 4.407 3 0 IIAFRN CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c1nc(F)nc2N ZINC000013642807 562998514 /nfs/dbraw/zinc/99/85/14/562998514.db2.gz UNZURLUTJYDEEK-UHFFFAOYSA-N 0 0 441.916 4.178 1 0 IIAFRN COc1ccc(CC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn32)cc1 ZINC000013672418 562999989 /nfs/dbraw/zinc/99/99/89/562999989.db2.gz FCFLOOFPFSUWMV-UHFFFAOYSA-N 0 0 433.855 4.381 1 0 IIAFRN CN(C)c1ccccc1C[S@](=O)c1nccn1-c1ncccc1OCc1ccccc1 ZINC000013746095 563003882 /nfs/dbraw/zinc/00/38/82/563003882.db2.gz SILICMKBLHWUSI-WJOKGBTCSA-N 0 0 432.549 4.220 1 0 IIAFRN COc1ccc([C@@]2(O)OC(=O)C(c3cc(OC)ccc3OC)=C2Cc2ccccc2)cc1 ZINC000013761541 563005202 /nfs/dbraw/zinc/00/52/02/563005202.db2.gz BDMQTGZMPJVDBO-AREMUKBSSA-N 0 0 432.472 4.111 1 0 IIAFRN C=CC(=O)Nc1ccc2ncnc(Nc3ccc(CN(C)C)c(Br)c3)c2c1 ZINC000013806941 563008502 /nfs/dbraw/zinc/00/85/02/563008502.db2.gz MWAIFRUFCZCDIF-UHFFFAOYSA-N 0 0 426.318 4.322 1 0 IIAFRN Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc(F)cc2)c1 ZINC000013813431 563009015 /nfs/dbraw/zinc/00/90/15/563009015.db2.gz YIQWXZCKYSISSR-ISKFKSNPSA-N 0 0 443.478 4.490 3 0 aggregator IIAFRN O=C1CCCCN1Cc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1 ZINC000013817425 563009591 /nfs/dbraw/zinc/00/95/91/563009591.db2.gz YEVKDYPUKCQOFQ-UHFFFAOYSA-N 0 0 446.551 4.302 1 0 IIAFRN CC(C)n1cnc2c1nc(N1CCC[C@@H]1CO)nc2NCc1ccc(Cl)c(Cl)c1 ZINC000013834638 563012079 /nfs/dbraw/zinc/01/20/79/563012079.db2.gz IWTZDHWBKOLGBX-CQSZACIVSA-N 0 0 435.359 4.287 1 0 IIAFRN Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cc4ccccc4cn1)C(=O)N3CC2 ZINC000013835637 563012146 /nfs/dbraw/zinc/01/21/46/563012146.db2.gz KTQPEDAKIHCFGQ-SANMLTNESA-N 0 0 446.510 4.039 1 0 IIAFRN Cc1ccc(CC[C@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)cc1 ZINC000013901454 563013863 /nfs/dbraw/zinc/01/38/63/563013863.db2.gz QUUNZYPWVVSZBV-FRTBHZOZSA-N 0 0 444.612 4.271 1 0 IIAFRN C[C@@H](CNC(=O)c1cn(C2CCCCC2)cc(C(=O)NC(C)(C)C)c1=O)c1ccccc1 ZINC000014955984 563015847 /nfs/dbraw/zinc/01/58/47/563015847.db2.gz XZOLITCEAIQADT-SFHVURJKSA-N 0 0 437.584 4.415 1 0 IIAFRN COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4ccc(F)cc4)n3)cc2)cc1 ZINC000026377987 563031252 /nfs/dbraw/zinc/03/12/52/563031252.db2.gz FEHZEFGNXYEOAC-UHFFFAOYSA-N 0 0 438.484 4.070 1 0 IIAFRN COc1ccc(CNc2nc(N(CCO)Cc3ccccc3)nc3c2ncn3C(C)C)cc1 ZINC000026402743 563031960 /nfs/dbraw/zinc/03/19/60/563031960.db2.gz WMNCCMQGFVRUQR-UHFFFAOYSA-N 0 0 446.555 4.027 1 0 IIAFRN O=C([C@H]1CCOC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 ZINC000026501717 563032804 /nfs/dbraw/zinc/03/28/04/563032804.db2.gz NQCPEJHYEAKQBY-KRWDZBQOSA-N 0 0 429.561 4.125 1 0 IIAFRN COc1ccc(-c2nn(-c3cccc(C(F)(F)F)c3)cc2CC(=O)N(C)C)cc1OC ZINC000026576483 563033726 /nfs/dbraw/zinc/03/37/26/563033726.db2.gz LDENAVOJWKGJLY-UHFFFAOYSA-N 0 0 433.430 4.206 1 0 IIAFRN O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1F)c1ccccc1 ZINC000026651394 563034704 /nfs/dbraw/zinc/03/47/04/563034704.db2.gz MFBAZZXJTSPYDP-VHEBQXMUSA-N 0 0 431.305 4.332 1 0 IIAFRN CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(Cl)cc1 ZINC000026663054 563035073 /nfs/dbraw/zinc/03/50/73/563035073.db2.gz NKNKRGFLUYWHHP-INIZCTEOSA-N 0 0 449.743 4.152 1 0 IIAFRN O=C1OCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026669872 563035298 /nfs/dbraw/zinc/03/52/98/563035298.db2.gz IQYAQOBEDQHMKC-GGAORHGYSA-N 0 0 443.950 4.126 1 0 IIAFRN COC(=O)C[C@@](O)(CSCCCCCCc1ccc(Cl)cc1Cl)C(=O)OC ZINC000027179407 563040079 /nfs/dbraw/zinc/04/00/79/563040079.db2.gz IASUWKBJUAWUPU-LJQANCHMSA-N 0 0 437.385 4.297 1 0 IIAFRN CCCO[C@]1(c2ccccc2)c2ccccc2C(=O)N1[C@@H](Cc1ccc(O)cc1)C(=O)OC ZINC000028135696 563051529 /nfs/dbraw/zinc/05/15/29/563051529.db2.gz CYRRIZADGIHBIE-RPLLCQBOSA-N 0 0 445.515 4.260 1 0 IIAFRN CCCO[C@]1(c2ccccc2)c2ccccc2C(=O)N1[C@H](Cc1ccc(O)cc1)C(=O)OC ZINC000028135709 563051534 /nfs/dbraw/zinc/05/15/34/563051534.db2.gz CYRRIZADGIHBIE-SHQCIBLASA-N 0 0 445.515 4.260 1 0 IIAFRN CO[C@]1(c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(Cl)cc3)n2)CCCO1 ZINC000028456144 563054786 /nfs/dbraw/zinc/05/47/86/563054786.db2.gz YUYFJNSQMLSRFJ-OAQYLSRUSA-N 0 0 432.929 4.206 1 0 IIAFRN Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@H]3CCCc4ccccc43)C(F)(F)F)cc12 ZINC000028467440 563055384 /nfs/dbraw/zinc/05/53/84/563055384.db2.gz LVBXWCZTJPHGHX-IVZQSRNASA-N 0 0 446.425 4.239 1 0 IIAFRN Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2ccc(N(C)C)cc2C(=O)[O-])c1F ZINC000028524087 563056424 /nfs/dbraw/zinc/05/64/24/563056424.db2.gz HFAGXMFFSVNIFM-UHFFFAOYSA-N 0 0 442.422 4.301 1 0 IIAFRN Cc1ccc2c(c1)C(=O)N(c1ccc(C(=O)OCC(=O)c3ccc(C)c(C)c3)cc1)C2=O ZINC000028524660 563056519 /nfs/dbraw/zinc/05/65/19/563056519.db2.gz KOXDKHBNFLTOQL-UHFFFAOYSA-N 0 0 427.456 4.452 1 0 IIAFRN CC(C)[C@H](NC(=O)[C@H]1[C@H](c2ccccc2)N1Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000028530231 563057479 /nfs/dbraw/zinc/05/74/79/563057479.db2.gz RPOWSWXHRMOKOW-JKCNTFMTSA-N 0 0 442.559 4.496 1 0 IIAFRN COc1ccc(-c2cc(-c3ccc(O)cc3)nc(NCCCn3ccnc3)n2)cc1OC ZINC000028530897 563057628 /nfs/dbraw/zinc/05/76/28/563057628.db2.gz PJAWFHCWRYYJTA-UHFFFAOYSA-N 0 0 431.496 4.232 1 0 IIAFRN CC(=O)c1cc(Cl)c(Cl)cc1OC[C@H](O)CN1CCN(c2ccccc2C)CC1 ZINC000028636205 563059876 /nfs/dbraw/zinc/05/98/76/563059876.db2.gz RXCACFKQTYARPO-QGZVFWFLSA-N 0 0 437.367 4.066 1 0 IIAFRN CN(C)c1ccc(-c2cn3cc(Br)cc(I)c3n2)cc1 ZINC000028710743 563062719 /nfs/dbraw/zinc/06/27/19/563062719.db2.gz VZUUQWOPUFOXLS-UHFFFAOYSA-N 0 0 442.098 4.434 1 0 IIAFRN COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5ccccc5[nH]3)C4)c2c1 ZINC000028817455 563064618 /nfs/dbraw/zinc/06/46/18/563064618.db2.gz QCBFARBZOKXJLH-SFHVURJKSA-N 0 0 437.503 4.198 1 0 IIAFRN CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCCc3ccncc3)cc2)c1 ZINC000028822780 563065749 /nfs/dbraw/zinc/06/57/49/563065749.db2.gz KQZORFFPGQAIKO-UHFFFAOYSA-N 0 0 440.503 4.258 1 0 IIAFRN O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1F)c1ccccc1F)CC2 ZINC000028886209 563068138 /nfs/dbraw/zinc/06/81/38/563068138.db2.gz GPNRKVNAMNPYNQ-UHFFFAOYSA-N 0 0 433.502 4.483 1 0 IIAFRN CCc1ccccc1N(CC(=O)NCc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 ZINC000028890818 563068303 /nfs/dbraw/zinc/06/83/03/563068303.db2.gz DUZDYKGUPKKFSB-UHFFFAOYSA-N 0 0 440.540 4.208 1 0 IIAFRN COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)c(OC)c1 ZINC000028965756 563071021 /nfs/dbraw/zinc/07/10/21/563071021.db2.gz KWLPBNDKRVCDSN-CMDGGOBGSA-N 0 0 432.416 4.197 1 0 IIAFRN Cc1cccc(C)c1Nc1nn(CCN2CCOCC2)c2nc(Nc3ccccc3)ncc12 ZINC000034894713 563088542 /nfs/dbraw/zinc/08/85/42/563088542.db2.gz LDAWSYOWVKTXAN-UHFFFAOYSA-N 0 0 443.555 4.263 1 0 IIAFRN COc1cc2cc(CCCOC(=O)c3ccc(Br)cc3)oc(=O)c2cc1OC ZINC000036388703 563094886 /nfs/dbraw/zinc/09/48/86/563094886.db2.gz KTXNEPTVGUHNPF-UHFFFAOYSA-N 0 0 447.281 4.362 3 0 IIAFRN CN(C)C(=O)C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1 ZINC000040380593 563099711 /nfs/dbraw/zinc/09/97/11/563099711.db2.gz HRMCEFNIUDHQEI-INIZCTEOSA-N 0 0 443.914 4.245 1 0 IIAFRN CC(C)(C)c1ccc(CNC(=S)N[C@@H]2CCCc3cc(NS(C)(=O)=O)ccc32)cc1 ZINC000040404668 563101136 /nfs/dbraw/zinc/10/11/36/563101136.db2.gz WCENFABVIZISMS-OAQYLSRUSA-N 0 0 445.654 4.397 1 0 IIAFRN Cc1cc(C)cc([C@H]2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C(C)Nc3ccnn32)c1 ZINC000040412523 563101867 /nfs/dbraw/zinc/10/18/67/563101867.db2.gz PXJHDIZWNBCWNO-VWLOTQADSA-N 0 0 445.542 4.277 1 0 IIAFRN C[C@@H]1C(=O)N([C@H](C(=O)NCC2CCCCC2)c2ccccc2)[C@H]1C(=O)OCc1ccccc1 ZINC000040548097 563104512 /nfs/dbraw/zinc/10/45/12/563104512.db2.gz TXRQESYWCLCPTM-IEXUWNMDSA-N 0 0 448.563 4.015 1 0 IIAFRN CC(=O)OC[C@@]12CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]3C(=CC[C@@H]12)CO[C@H]3O ZINC000040575526 563105206 /nfs/dbraw/zinc/10/52/06/563105206.db2.gz JEKWLYYGSPKXIZ-WZCDKLDBSA-N 0 0 446.628 4.461 1 0 IIAFRN CC(C)C(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(Br)c3)cc2c1 ZINC000040848040 563107704 /nfs/dbraw/zinc/10/77/04/563107704.db2.gz MBRNQKHSBZQVMJ-UHFFFAOYSA-N 0 0 445.265 4.474 1 0 IIAFRN CC(C)N1CCN(c2nc3c(cccc3S(=O)(=O)c3cccc4ccccc43)o2)CC1 ZINC000040862369 563108323 /nfs/dbraw/zinc/10/83/23/563108323.db2.gz RZSRDRPXXPEKAN-UHFFFAOYSA-N 0 0 435.549 4.344 1 0 IIAFRN CC(C)=CCc1c(O)c2c(cc1[C@@H]1CCc3ccc(O)cc3O1)[C@@H](O)[C@H](O)C(C)(C)O2 ZINC000040867313 563108941 /nfs/dbraw/zinc/10/89/41/563108941.db2.gz YJRPYTOREHMPPM-KWOQKUFVSA-N 0 0 426.509 4.238 1 0 IIAFRN O=C(Nc1cn(CCNc2ncnc3ccsc32)nn1)Nc1cccc(C(F)(F)F)c1 ZINC000040872853 563109087 /nfs/dbraw/zinc/10/90/87/563109087.db2.gz WYJOWCMPAGGKEI-UHFFFAOYSA-N 0 0 448.434 4.058 1 0 IIAFRN O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCC[NH2+]C3CCCCC3)cc([O-])c12 ZINC000040938918 563113219 /nfs/dbraw/zinc/11/32/19/563113219.db2.gz IVTZFBCLGOLHDY-UHFFFAOYSA-N 0 0 437.492 4.238 1 0 IIAFRN CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CCOCC2)c(Cl)c1Cl ZINC000043059701 563117571 /nfs/dbraw/zinc/11/75/71/563117571.db2.gz WMINMGHXAJEWPS-UHFFFAOYSA-N 0 0 436.401 4.252 1 0 IIAFRN CC(C)Oc1ccc(-c2noc(-c3ccc(C[NH+]4CC(C(=O)[O-])C4)cc3)n2)cc1Cl ZINC000043196708 563119254 /nfs/dbraw/zinc/11/92/54/563119254.db2.gz PPVSBMMMLQOZTI-UHFFFAOYSA-N 0 0 427.888 4.361 1 0 IIAFRN COc1cnn([C@@H](C)c2ccccc2)c(=O)c1Nc1ccc(-n2cnc(C)c2)c(OC)c1 ZINC000043203274 563119566 /nfs/dbraw/zinc/11/95/66/563119566.db2.gz GYMUSGMPWVSZNS-KRWDZBQOSA-N 0 0 431.496 4.108 1 0 IIAFRN CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000044430863 563122152 /nfs/dbraw/zinc/12/21/52/563122152.db2.gz GAVMUEBNINHFDC-WADCUEKASA-N 0 0 436.677 4.381 1 0 IIAFRN Cn1cc(C(=O)Nc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)n(C)c1=O ZINC000045227324 563125533 /nfs/dbraw/zinc/12/55/33/563125533.db2.gz VSIHRTKXIAGMNN-UHFFFAOYSA-N 0 0 441.466 4.326 1 0 IIAFRN CCC[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1Cc1ccc(OC)cc1 ZINC000045303268 563129706 /nfs/dbraw/zinc/12/97/06/563129706.db2.gz JLRSMWRTOWTBIO-INIZCTEOSA-N 0 0 439.990 4.475 1 0 IIAFRN O=S(=O)(c1ccc(C(F)(F)F)cn1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1 ZINC000045334808 563131162 /nfs/dbraw/zinc/13/11/62/563131162.db2.gz VEHFINFYUNHULM-GOSISDBHSA-N 0 0 438.406 4.290 1 0 IIAFRN C[C@H](CC(=O)N(C)C)CC(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045337898 563131669 /nfs/dbraw/zinc/13/16/69/563131669.db2.gz IZXYJNVWSOPVJL-CLOONOSVSA-N 0 0 442.003 4.078 1 0 IIAFRN O=c1[nH]c2cccc(Oc3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)c2[nH]1 ZINC000045364577 563132959 /nfs/dbraw/zinc/13/29/59/563132959.db2.gz KWHOMFUVLSAEAZ-UHFFFAOYSA-N 0 0 449.410 4.468 1 0 IIAFRN O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3)c2[nH]1 ZINC000045365984 563133071 /nfs/dbraw/zinc/13/30/71/563133071.db2.gz FYKNIPICMCPTJD-UHFFFAOYSA-N 0 0 449.410 4.468 1 0 IIAFRN O=C(CCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 ZINC000045495513 563134307 /nfs/dbraw/zinc/13/43/07/563134307.db2.gz ZZMCHDUEXCXPDG-DEOSSOPVSA-N 0 0 444.506 4.365 1 0 IIAFRN O=C(NCCc1ccccc1)C(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1 ZINC000045495606 563134357 /nfs/dbraw/zinc/13/43/57/563134357.db2.gz UBYKRNVCNGMFLJ-UHFFFAOYSA-N 0 0 439.511 4.497 1 0 IIAFRN O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c32)cc1)c1cccc(OC(F)(F)F)c1 ZINC000045496572 563134531 /nfs/dbraw/zinc/13/45/31/563134531.db2.gz GSVATPDMIFPBQG-UHFFFAOYSA-N 0 0 430.342 4.194 1 0 IIAFRN C[C@H]1CN(C(=O)c2csc(-c3ccccc3F)n2)CCN1C(=O)c1ccc2cc[nH]c2c1 ZINC000049021640 563135675 /nfs/dbraw/zinc/13/56/75/563135675.db2.gz ZKMQYKBYHFLJRB-HNNXBMFYSA-N 0 0 448.523 4.417 1 0 IIAFRN CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1cccc(F)c1 ZINC000049034121 563136081 /nfs/dbraw/zinc/13/60/81/563136081.db2.gz PPYIFDYCZNADPT-RDGATRHJSA-N 0 0 434.559 4.370 1 0 IIAFRN COC(=O)n1[nH]c(=O)c(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc2ccccc2c1 ZINC000049072456 563137904 /nfs/dbraw/zinc/13/79/04/563137904.db2.gz WGPYTFDGSOTFSS-UHFFFAOYSA-N 0 0 434.448 4.304 1 0 IIAFRN COC[C@H](C1CC1)n1nc(C)nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c1=O ZINC000049785634 563139764 /nfs/dbraw/zinc/13/97/64/563139764.db2.gz IRCQMVXFHDBQES-CYBMUJFWSA-N 0 0 435.258 4.196 1 0 IIAFRN O=c1c(Br)c(OCc2ccc(F)cc2F)cnn1-c1c(F)cccc1F ZINC000049792463 563139841 /nfs/dbraw/zinc/13/98/41/563139841.db2.gz LYDIJOAIEYUAAS-UHFFFAOYSA-N 0 0 429.167 4.130 1 0 IIAFRN Cc1ccccc1-n1c2ccccc2n(CCN2CCN(c3ccccc3C)CC2)c1=O ZINC000053194102 563141172 /nfs/dbraw/zinc/14/11/72/563141172.db2.gz YKWLQTJNNWZMOA-UHFFFAOYSA-N 0 0 426.564 4.231 1 0 IIAFRN CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)cc1 ZINC000058638758 563145887 /nfs/dbraw/zinc/14/58/87/563145887.db2.gz DCOHDYKJSIUKOY-LADGPHEKSA-N 0 0 442.943 4.245 1 0 IIAFRN COc1ccccc1CNc1nc2cc(-c3ccc(OC)c(OC)c3)sc2c(=O)n1C ZINC000061898161 563147590 /nfs/dbraw/zinc/14/75/90/563147590.db2.gz IEOYKRRPYNSNNE-UHFFFAOYSA-N 0 0 437.521 4.300 3 0 IIAFRN O=C(CCc1ccccc1)N1CCCC[C@H]1c1cc(C(=O)NCc2ccc(F)cc2)no1 ZINC000061897836 563147607 /nfs/dbraw/zinc/14/76/07/563147607.db2.gz VOSWZTSUXCXPQO-QFIPXVFZSA-N 0 0 435.499 4.430 3 0 IIAFRN CN(C)C(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccccc4N(C)C)cn23)c1 ZINC000061905337 563148305 /nfs/dbraw/zinc/14/83/05/563148305.db2.gz ZSIGEKMZWWHZKH-UHFFFAOYSA-N 0 0 427.508 4.004 3 0 IIAFRN COc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC[C@@H]3CCCO3)[nH]n2)c(C)c1 ZINC000061907477 563148806 /nfs/dbraw/zinc/14/88/06/563148806.db2.gz CWHIWDRQHTULEA-KRWDZBQOSA-N 0 0 425.460 4.343 3 0 IIAFRN CC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccc(C(=O)N(C)C)c4)cn23)c1 ZINC000061908388 563148994 /nfs/dbraw/zinc/14/89/94/563148994.db2.gz KROVPMYPHWLGMO-UHFFFAOYSA-N 0 0 426.476 4.141 3 0 IIAFRN C[C@]1(C(=O)NCc2ccc(Cl)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl ZINC000061908642 563149052 /nfs/dbraw/zinc/14/90/52/563149052.db2.gz MKVRTQJMPPVDPJ-HXUWFJFHSA-N 0 0 425.743 4.497 3 0 IIAFRN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000061958733 563151903 /nfs/dbraw/zinc/15/19/03/563151903.db2.gz QRIHFWVYVVPTKX-JOCHJYFZSA-N 0 0 441.940 4.352 3 0 IIAFRN O=C(Nc1cccc2cccnc21)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1Cl ZINC000062178806 563152094 /nfs/dbraw/zinc/15/20/94/563152094.db2.gz 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COc1ccc([C@@H]2[C@@H](c3ccc(O)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000066258917 563160409 /nfs/dbraw/zinc/16/04/09/563160409.db2.gz TVWYNHDDOFHWNB-DHIUTWEWSA-N 0 0 435.476 4.298 1 0 IIAFRN CC(=O)Oc1ccc(/C=C/C(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)cc1 ZINC000066264037 563161007 /nfs/dbraw/zinc/16/10/07/563161007.db2.gz FDIVLWFBHKMCAC-FLVSMNSFSA-N 0 0 434.444 4.057 1 0 IIAFRN O=C(NC1CCN([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1ccccc1F ZINC000072101629 563162768 /nfs/dbraw/zinc/16/27/68/563162768.db2.gz OPHROQCQNYRESS-QFIPXVFZSA-N 0 0 442.897 4.392 1 0 IIAFRN CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NC2CC2)C(=O)N1CCC1=CCCCC1 ZINC000072104184 563162891 /nfs/dbraw/zinc/16/28/91/563162891.db2.gz PGFDTCSAJMJFSA-OAQYLSRUSA-N 0 0 443.632 4.314 3 0 IIAFRN C[C@@]1(c2ccc(Br)nc2)OC(=O)N(Nc2ccc(C(F)(F)F)cc2)C1=O ZINC000072106033 563162994 /nfs/dbraw/zinc/16/29/94/563162994.db2.gz RHCIXCBLXKQTFY-HNNXBMFYSA-N 0 0 430.180 4.084 1 0 IIAFRN CN1CCN(c2ccc3[nH]c(-c4ccc(O)cc4)c(Cc4ccccc4)c(=O)c3c2)CC1 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ZINC000095598554 563192165 /nfs/dbraw/zinc/19/21/65/563192165.db2.gz CSMCPLGPWBDTMA-GASCZTMLSA-N 0 0 447.582 4.004 1 0 IIAFRN CC(C)c1cc(Cn2c3ccccc3c(=O)n2[C@@H](C)Cn2cc(-c3ccccc3)nn2)on1 ZINC000095601317 563192798 /nfs/dbraw/zinc/19/27/98/563192798.db2.gz CJWDLODXIAHOEA-SFHVURJKSA-N 0 0 442.523 4.482 3 0 IIAFRN O=C(C[C@H]1CC[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 ZINC000095675174 563194333 /nfs/dbraw/zinc/19/43/33/563194333.db2.gz HQJSXCNUPDQHFZ-SDHSZQHLSA-N 0 0 444.531 4.021 1 0 IIAFRN CC(C)(O)C1CCN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1 ZINC000096168783 563195325 /nfs/dbraw/zinc/19/53/25/563195325.db2.gz GDHPTWNAACVDIF-UHFFFAOYSA-N 0 0 447.583 4.060 1 0 IIAFRN COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H]1OC[C@@H](C2)[C@H]1C ZINC000015274119 291382606 /nfs/dbraw/zinc/38/26/06/291382606.db2.gz KSDHHXPUZXRDOU-ZGLRSVDFSA-N 0 0 430.497 4.285 1 0 biogenic,in-vitro IIAFRN O=C(NCc1ccco1)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000003665854 132267268 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ZINC000013732585 563002023 /nfs/dbraw/zinc/00/20/23/563002023.db2.gz AXZHYJFBBATDMR-NRFANRHFSA-N 0 0 437.421 4.275 1 0 IIAFRN O=C(c1ccc(=O)[nH]c1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000013738245 563002855 /nfs/dbraw/zinc/00/28/55/563002855.db2.gz VBNOAEYWCNHSPR-UHFFFAOYSA-N 0 0 431.923 4.260 1 0 IIAFRN CN(C)c1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1F ZINC000013762128 563005341 /nfs/dbraw/zinc/00/53/41/563005341.db2.gz YPEWWAVXGZAWDT-UHFFFAOYSA-N 0 0 427.423 4.167 1 0 IIAFRN CCN1c2ncc(C[S@@](=O)c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21 ZINC000013780574 563006465 /nfs/dbraw/zinc/00/64/65/563006465.db2.gz PJHNLYXCFFTMJX-LJAQVGFWSA-N 0 0 426.929 4.186 1 0 IIAFRN CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 ZINC000013813364 563009029 /nfs/dbraw/zinc/00/90/29/563009029.db2.gz MESCZZRDZFQCFT-NRFANRHFSA-N 0 0 439.357 4.152 1 0 IIAFRN COC(=O)Cc1c2ccccc2n(C)c1Sc1c(CC(=O)OC)c2ccccc2n1C ZINC000013832595 563011503 /nfs/dbraw/zinc/01/15/03/563011503.db2.gz CMDIHELBUWPKKZ-UHFFFAOYSA-N 0 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CC(C)CCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000029051528 563073133 /nfs/dbraw/zinc/07/31/33/563073133.db2.gz LSBPDXVQAPQQIU-UHFFFAOYSA-N 0 0 439.523 4.140 1 0 IIAFRN COC(=O)c1ccc(Cn2cc(NC(=O)c3noc4c3C[C@@H](C(C)(C)C)CC4)cn2)cc1 ZINC000029054817 563073280 /nfs/dbraw/zinc/07/32/80/563073280.db2.gz QEESFLMJNVWIOZ-KRWDZBQOSA-N 0 0 436.512 4.109 1 0 IIAFRN COC(=O)CC/C=C\CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C[C@@](O)(/C=C/C1=CCCC1)CF ZINC000029472630 563080700 /nfs/dbraw/zinc/08/07/00/563080700.db2.gz XEHCYTBNZDILIX-IYGVSDTKSA-N 0 0 434.548 4.156 1 0 IIAFRN O=C(Nc1ncc(-c2cccc(OCF)c2)cn1)C1CCC2(CC1)OC(=O)c1cnccc12 ZINC000034036179 563085339 /nfs/dbraw/zinc/08/53/39/563085339.db2.gz OLWIWKGPMHNLII-UHFFFAOYSA-N 0 0 448.454 4.039 1 0 IIAFRN C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000034479237 563086265 /nfs/dbraw/zinc/08/62/65/563086265.db2.gz KOENTJDEVKCAQH-MRXNPFEDSA-N 0 0 426.513 4.207 1 0 IIAFRN COc1ccc([C@H]2CC(=O)N(c3cccc(NC(=O)C(C)=O)c3)C2)cc1OC1CCCC1 ZINC000034820607 563088074 /nfs/dbraw/zinc/08/80/74/563088074.db2.gz HVHGHXDQRIKNLJ-SFHVURJKSA-N 0 0 436.508 4.065 1 0 IIAFRN CC1(C)C(=O)[C@]2(CS(=O)(=O)N3CCC4(C=Cc5ccccc54)CC3)CC[C@H]1C2(C)C ZINC000036348395 563093026 /nfs/dbraw/zinc/09/30/26/563093026.db2.gz FSELYIOJGDOMIG-CJFMBICVSA-N 0 0 427.610 4.408 1 0 IIAFRN Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1ncco1 ZINC000036338754 563093031 /nfs/dbraw/zinc/09/30/31/563093031.db2.gz QOTDDGQHTFDHDZ-UHFFFAOYSA-N 0 0 448.426 4.320 1 0 IIAFRN O=C(COc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCOCC3)ccc2c1 ZINC000036351911 563093482 /nfs/dbraw/zinc/09/34/82/563093482.db2.gz HDEZHTSCIATIKF-UHFFFAOYSA-N 0 0 431.414 4.108 1 0 IIAFRN COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1 ZINC000036384291 563094302 /nfs/dbraw/zinc/09/43/02/563094302.db2.gz WDKSKDNMDFEBSJ-PGRDOPGGSA-N 0 0 438.474 4.005 3 0 IIAFRN C[C@@]12C(=O)N(Cc3ccccc3)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1 ZINC000036389044 563094948 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DTOAAWKDSZGBME-NRFANRHFSA-N 0 0 449.526 4.473 3 0 IIAFRN Cn1c(=O)c2cc(NC(=S)NCc3ccccc3F)ccc2n1Cc1ccc(F)cc1 ZINC000061897925 563147594 /nfs/dbraw/zinc/14/75/94/563147594.db2.gz BBWYKEPLDKQCFE-UHFFFAOYSA-N 0 0 438.503 4.153 3 0 IIAFRN O=C(CCCc1ccccc1)N1CCCC[C@H]1c1cc(C(=O)NCc2cccnc2)no1 ZINC000061909013 563149124 /nfs/dbraw/zinc/14/91/24/563149124.db2.gz JDTIWYFGEDIBNP-QFIPXVFZSA-N 0 0 432.524 4.076 3 0 IIAFRN COc1cc2nc3n(c(=O)c2cc1OC)-c1cc2ccccc2cc1C(=O)N[C@@H]3CC(C)C ZINC000061921305 563149248 /nfs/dbraw/zinc/14/92/48/563149248.db2.gz QZEKZLGJLOTBFK-HXUWFJFHSA-N 0 0 443.503 4.387 3 0 IIAFRN COCCOC(=O)N1CCCC[C@H]1c1cc(C(=O)Nc2cccc3c2CCCC3)no1 ZINC000061928778 563150453 /nfs/dbraw/zinc/15/04/53/563150453.db2.gz KXTDJGFWHLUWDM-FQEVSTJZSA-N 0 0 427.501 4.116 3 0 IIAFRN CC(C)n1nc(S(=O)(=O)c2cccc3ccccc32)c2cc(N3CCN(C)CC3)ccc21 ZINC000064447106 563153121 /nfs/dbraw/zinc/15/31/21/563153121.db2.gz SKALLUGUIYFQTL-UHFFFAOYSA-N 0 0 448.592 4.355 1 0 IIAFRN CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(CC(N)=O)c2)n1 ZINC000064526872 563154413 /nfs/dbraw/zinc/15/44/13/563154413.db2.gz FFHGZMUXDKPYIX-UHFFFAOYSA-N 0 0 425.920 4.495 1 0 IIAFRN Oc1ccc2[nH]c(CN3CCC(Cc4ccc(I)cc4)CC3)nc2c1 ZINC000064528012 563154652 /nfs/dbraw/zinc/15/46/52/563154652.db2.gz SAFXWXOHINAWTK-UHFFFAOYSA-N 0 0 447.320 4.328 1 0 IIAFRN Cc1nnc(N2CC3(CCC(CNc4cnn(-c5ccccc5F)c4)CC3)OC2=O)s1 ZINC000064540493 563155347 /nfs/dbraw/zinc/15/53/47/563155347.db2.gz BQFHVNLYBYLXMO-UHFFFAOYSA-N 0 0 442.520 4.169 1 0 IIAFRN COc1cc(-c2nnc3n2CCCN3Cc2ccc(F)c(F)c2)ccc1-n1cnc(C)c1 ZINC000066103797 563158652 /nfs/dbraw/zinc/15/86/52/563158652.db2.gz FYZJHRCTIXBLSV-UHFFFAOYSA-N 0 0 436.466 4.136 1 0 IIAFRN Cc1cc(S(C)(=O)=O)ccc1-c1nncc2nc(Nc3ccc(F)cc3F)ccc21 ZINC000068204809 563161230 /nfs/dbraw/zinc/16/12/30/563161230.db2.gz BHKMJHZFYNFIPK-UHFFFAOYSA-N 0 0 426.448 4.426 1 0 IIAFRN COc1ccc([C@@H]2[C@H](C)C(=O)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)Cn2ccnc2)cc1 ZINC000071329718 563162370 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4.460 1 0 IIAFRN O=C(Cc1cccc2ncc(F)cc12)Nc1scc(Br)c1-c1nnc[nH]1 ZINC000072181377 563167235 /nfs/dbraw/zinc/16/72/35/563167235.db2.gz HDGJMVJJOYGVSR-UHFFFAOYSA-N 0 0 432.278 4.164 1 0 IIAFRN Cc1cc(C)nc(N2C(=O)CS[C@@H]2c2c(Br)cncc2Br)c1 ZINC000073161662 563169473 /nfs/dbraw/zinc/16/94/73/563169473.db2.gz OQPPGIBUUBDKGK-OAHLLOKOSA-N 0 0 443.164 4.397 1 0 IIAFRN CN(C)c1ncccc1[C@@H](OC1CN(C(=O)N2CCCCC2)C1)c1ccc(Cl)cc1 ZINC000073279806 563171824 /nfs/dbraw/zinc/17/18/24/563171824.db2.gz ZDGLZBVBKYHHGT-NRFANRHFSA-N 0 0 428.964 4.197 1 0 IIAFRN CCOC(=O)[C@@H](c1ccccn1)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073408407 563172828 /nfs/dbraw/zinc/17/28/28/563172828.db2.gz JFBUDNJBFSBWNW-QFIPXVFZSA-N 0 0 433.895 4.188 1 0 IIAFRN CCOC(=O)[C@H](C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1 ZINC000082155514 563173527 /nfs/dbraw/zinc/17/35/27/563173527.db2.gz QUKUVQDICLTNQE-VIFPVBQESA-N 0 0 441.962 4.430 1 0 IIAFRN CCN1C(=O)[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl ZINC000095565436 563183327 /nfs/dbraw/zinc/18/33/27/563183327.db2.gz BQJQARRAXRGQMH-AEFFLSMTSA-N 0 0 438.877 4.455 1 0 IIAFRN Cc1cc(C)nc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 ZINC000095567531 563183735 /nfs/dbraw/zinc/18/37/35/563183735.db2.gz KVAULTFFBLIHRT-UHFFFAOYSA-N 0 0 429.899 4.285 3 0 IIAFRN CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000095571735 563184577 /nfs/dbraw/zinc/18/45/77/563184577.db2.gz RSGRBWLLFTXSRB-HXUWFJFHSA-N 0 0 434.367 4.097 1 0 IIAFRN COc1ccc(C2=NN(C(=O)c3cc(OC)ccc3O)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000095574282 563185254 /nfs/dbraw/zinc/18/52/54/563185254.db2.gz KCYUOUPQBWMYHO-HSZRJFAPSA-N 0 0 432.476 4.410 1 0 IIAFRN COc1cc2nncc(-c3cnc(N4CCC(C(C)(C)O)CC4)c(C)c3)c2cc1N(C)C ZINC000095574964 563185534 /nfs/dbraw/zinc/18/55/34/563185534.db2.gz AONRQEAUKPBSCN-UHFFFAOYSA-N 0 0 435.572 4.062 1 0 IIAFRN COc1cc(O)c([C@H](CC(=O)N2CCCC[C@H]2C)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000095580863 563187358 /nfs/dbraw/zinc/18/73/58/563187358.db2.gz BPSFOTGQNRKNLZ-CRAIPNDOSA-N 0 0 427.497 4.061 1 0 IIAFRN CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 ZINC000095581430 563187575 /nfs/dbraw/zinc/18/75/75/563187575.db2.gz IVNRPSKTRKQRGY-UHFFFAOYSA-N 0 0 427.366 4.214 1 0 IIAFRN COC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@@H]1c1ccccc1 ZINC000095599049 563192359 /nfs/dbraw/zinc/19/23/59/563192359.db2.gz VLPCUSCOIYKIDH-GOSISDBHSA-N 0 0 431.355 4.328 3 0 IIAFRN COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(Br)c1 ZINC000095603722 563193556 /nfs/dbraw/zinc/19/35/56/563193556.db2.gz KYHRFURUNOLBRZ-SFHVURJKSA-N 0 0 431.355 4.328 3 0 IIAFRN CCCC[C@@H]1OC(=O)c2cc(NC(=O)c3cccc(OCCCO[N+](=O)[O-])c3)ccc21 ZINC000095604517 563193713 /nfs/dbraw/zinc/19/37/13/563193713.db2.gz VICCQMNKLLESIR-FQEVSTJZSA-N 0 0 428.441 4.318 1 0 IIAFRN CN(C)c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1 ZINC000096170171 563195505 /nfs/dbraw/zinc/19/55/05/563195505.db2.gz IJABPBRMXIKKJQ-UHFFFAOYSA-N 0 0 432.911 4.035 1 0 IIAFRN O=C(NCc1cn(-c2ccccc2F)c2cc(F)ccc2c1=O)c1ccc(Cl)nc1 ZINC000096170197 563195549 /nfs/dbraw/zinc/19/55/49/563195549.db2.gz UCSDYXYQSVWQRM-UHFFFAOYSA-N 0 0 425.822 4.247 1 0 IIAFRN O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1noc2ccccc21 ZINC000096173173 563195860 /nfs/dbraw/zinc/19/58/60/563195860.db2.gz CZLPVSPUVXAEBF-UHFFFAOYSA-N 0 0 427.508 4.323 1 0 IIAFRN C[C@H](CNC(=O)c1cc(-c2ccoc2)nc2ccccc21)C(=O)NCCNc1ccccc1 ZINC000096913766 563197931 /nfs/dbraw/zinc/19/79/31/563197931.db2.gz AHHXIWVBCWHDBD-GOSISDBHSA-N 0 0 442.519 4.089 1 0 IIAFRN O=C(CCCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1 ZINC000096931955 563198841 /nfs/dbraw/zinc/19/88/41/563198841.db2.gz KQBVXIQEHQEIMN-DEOSSOPVSA-N 0 0 426.520 4.252 1 0 IIAFRN COc1cc(/C=C/C(=O)Nc2ccc(C)cc2N)ccc1OCC(=O)Nc1ccccc1F ZINC000096938649 563199892 /nfs/dbraw/zinc/19/98/92/563199892.db2.gz FIUTWKWEXKSRKK-FMIVXFBMSA-N 0 0 449.482 4.394 1 0 IIAFRN CN(C(=O)Cn1c(=O)oc2ccc(-c3ccncc3)cc21)c1ccc(C(F)(F)F)cc1 ZINC000096939247 563199989 /nfs/dbraw/zinc/19/99/89/563199989.db2.gz XUUAREJZUKEVFE-UHFFFAOYSA-N 0 0 427.382 4.338 1 0 IIAFRN COc1ccccc1OCCN1C[C@H](COc2ccc3[nH]c4ccccc4c3c2)OCC1=O ZINC000096939475 563200075 /nfs/dbraw/zinc/20/00/75/563200075.db2.gz LHORLMYAKDMTSB-LJQANCHMSA-N 0 0 446.503 4.015 1 0 IIAFRN Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)c3nc(C)cc(C(F)(F)F)c23)cc1 ZINC000098081946 563200528 /nfs/dbraw/zinc/20/05/28/563200528.db2.gz PUVJGRMMUNKCMT-UHFFFAOYSA-N 0 0 446.454 4.371 1 0 IIAFRN