smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)COc4ccccc4)CO[C@H]23)cc1 ZINC000004235671 291354189 /nfs/dbraw/zinc/35/41/89/291354189.db2.gz FAJFNYPCMCNKIU-KKSHJYNMSA-N 0 0 440.496 3.089 10 0 IGAERN COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@](C)(O)C2 ZINC000013909135 291357504 /nfs/dbraw/zinc/35/75/04/291357504.db2.gz OALAICMQHUONTO-PSWAGMNNSA-N 0 0 448.512 3.006 10 0 biogenic,in-vitro IGAERN CCOC(=O)CSc1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2)CC1 ZINC000004083378 132269509 /nfs/dbraw/zinc/26/95/09/132269509.db2.gz QDLFHAVEHPLVBX-UHFFFAOYSA-N 0 0 438.553 3.040 10 0 IGAERN CC(C)N1C[C@@H](OCc2ccc(F)cc2)CN(C(=O)c2cccc3nccnc32)CC1=O ZINC000014538952 519694715 /nfs/dbraw/zinc/69/47/15/519694715.db2.gz IYIRLHWKPOOJAV-IBGZPJMESA-N 0 0 436.487 3.047 10 0 IGAERN CC1CCC2(CC1)OC[C@H](C(=O)N1CCOCC1)N2C(=O)c1ccccc1C(F)(F)F ZINC000036017346 520967348 /nfs/dbraw/zinc/96/73/48/520967348.db2.gz LRDCTJAMPRQXFX-BPVAQJAMSA-N 0 0 440.462 3.312 10 0 IGAERN COCCn1c2ncccc2nc1[C@@H]1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 ZINC000065285267 522078006 /nfs/dbraw/zinc/07/80/06/522078006.db2.gz MZMKRKCITYCEHQ-MRXNPFEDSA-N 0 0 434.949 3.050 10 0 IGAERN CN(CC(=O)Nc1cccc2c1CCCC2)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000021881119 522513941 /nfs/dbraw/zinc/51/39/41/522513941.db2.gz XEZUAQOKBCGPMU-UHFFFAOYSA-N 0 0 441.553 3.099 10 0 IGAERN COC(=O)CC1=CC(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)c2ccccc2N1 ZINC000021883800 522934693 /nfs/dbraw/zinc/93/46/93/522934693.db2.gz UMFLIEOMTVRQRL-UHFFFAOYSA-N 0 0 429.860 3.193 10 0 IGAERN COc1cc2c(cc1OC)[C@@H]1CN(C(=O)Nc3ccc(F)c(F)c3F)CC(=O)N1CC2 ZINC000022671231 523042739 /nfs/dbraw/zinc/04/27/39/523042739.db2.gz SPFUQPVSFLHMJG-HNNXBMFYSA-N 0 0 435.402 3.095 10 0 IGAERN COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)CCC(=O)N1CCc2ccccc2C1 ZINC000035399623 523106867 /nfs/dbraw/zinc/10/68/67/523106867.db2.gz HAJAJZMIFRVPEH-UHFFFAOYSA-N 0 0 440.521 3.407 10 0 IGAERN COc1ccc(C(=O)N2C[C@@H](c3cccc(OC)c3OC)[C@H](C(=O)NCC(C)C)C2)cc1 ZINC000036054188 523670644 /nfs/dbraw/zinc/67/06/44/523670644.db2.gz ZSPHLKHKRIGXGF-LEWJYISDSA-N 0 0 440.540 3.340 10 0 IGAERN O=C(NCCc1csc(-c2ccccc2)n1)[C@H]1CCCN1S(=O)(=O)c1ccccc1 ZINC000033282305 526453768 /nfs/dbraw/zinc/45/37/68/526453768.db2.gz CVUDEXRXCWJVSY-HXUWFJFHSA-N 0 0 441.578 3.322 10 0 IGAERN O=C(NCc1ccco1)c1cccc(CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)c1 ZINC000035459328 526779578 /nfs/dbraw/zinc/77/95/78/526779578.db2.gz RMTGSUPMPGDQFB-JOCHJYFZSA-N 0 0 429.476 3.361 10 0 IGAERN O=C(C[C@H]1C(=O)NCCN1Cc1cccc2ccccc21)NCCn1ccc2ccccc21 ZINC000012430075 527153979 /nfs/dbraw/zinc/15/39/79/527153979.db2.gz HAWARGKTFWPUOS-VWLOTQADSA-N 0 0 440.547 3.301 10 0 IGAERN O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(-n2cnnc2)ccc1Br ZINC000035684127 527229694 /nfs/dbraw/zinc/22/96/94/527229694.db2.gz HWGVLOFPPKJTIZ-UHFFFAOYSA-N 0 0 428.290 3.119 10 0 IGAERN O=C([O-])C1CC[NH+](Cc2nnn(-c3ccc(Br)cc3)c2-c2ccncc2)CC1 ZINC000057344989 527565025 /nfs/dbraw/zinc/56/50/25/527565025.db2.gz NBSKZAMULYVYIL-UHFFFAOYSA-N 0 0 442.317 3.388 10 0 IGAERN CCCCN(C)C(=O)c1ccc(CN2CCc3c(c(C(=O)N4CCCC4)nn3C)C2)cc1 ZINC000064565647 556382852 /nfs/dbraw/zinc/38/28/52/556382852.db2.gz CAGJUBMECCKMKW-UHFFFAOYSA-N 0 0 437.588 3.087 10 0 IGAERN CC(=O)N1CCc2cc(N3C[C@H](C(=O)Nc4ccccc4OC(F)(F)F)CC3=O)ccc21 ZINC000065195234 556415493 /nfs/dbraw/zinc/41/54/93/556415493.db2.gz HEGRMONHBZRRAL-OAHLLOKOSA-N 0 0 447.413 3.486 10 0 IGAERN O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)N1CCC2(CC1)OCCO2 ZINC000033048922 556745548 /nfs/dbraw/zinc/74/55/48/556745548.db2.gz MDPFAGCBOWZSFE-UHFFFAOYSA-N 0 0 439.899 3.082 10 0 IGAERN O=C(COc1ccc2ccccc2c1)Nc1ccccc1C(=O)NCCCN1CCOCC1 ZINC000023873323 557122324 /nfs/dbraw/zinc/12/23/24/557122324.db2.gz XZLQPKQVSWNMAQ-UHFFFAOYSA-N 0 0 447.535 3.309 10 0 IGAERN O=C(c1cccc(OC(F)(F)F)c1)N1C[C@@H]2C[C@H]1C[C@@H]2NS(=O)(=O)c1ccccc1 ZINC000097137829 557832554 /nfs/dbraw/zinc/83/25/54/557832554.db2.gz ANHXSFBXBPHELC-MPGHIAIKSA-N 0 0 440.443 3.167 10 0 IGAERN O=C(NCC1CC1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O ZINC000015003433 557849081 /nfs/dbraw/zinc/84/90/81/557849081.db2.gz NQIMYCOQZRFUPN-IBGZPJMESA-N 0 0 429.561 3.010 10 0 IGAERN CC(=O)O[C@@H]1[C@H](O)C[C@@]2(C)[C@@H](CC[C@@H](C)[C@@]23Cc2c(c4c(cc2O)C(=O)NC4)O3)C1(C)C ZINC000229763371 560036247 /nfs/dbraw/zinc/03/62/47/560036247.db2.gz JOLITHWHEFIGDT-CGRAIUPUSA-N 0 0 443.540 3.084 10 0 IGAERN Cc1sc2ncnc(OCC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2c1C ZINC000003422211 562935533 /nfs/dbraw/zinc/93/55/33/562935533.db2.gz OMOZUAIWKNVQMP-UHFFFAOYSA-N 0 0 431.539 3.354 10 0 IGAERN CN(Cc1ccon1)C(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 ZINC000012027851 562980440 /nfs/dbraw/zinc/98/04/40/562980440.db2.gz SYPVWPQAWKGIKI-UHFFFAOYSA-N 0 0 444.451 3.196 10 0 IGAERN CCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2ccc3c(c2)OCO3)C1=O ZINC000013527997 562991847 /nfs/dbraw/zinc/99/18/47/562991847.db2.gz KYRHHTFKIXWPJS-NTKDMRAZSA-N 0 0 431.492 3.382 10 0 IGAERN C[C@H](CNC(=O)c1ccco1)Oc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 ZINC000299763185 568755923 /nfs/dbraw/zinc/75/59/23/568755923.db2.gz PJBZUHSYLMKCJS-HXUWFJFHSA-N 0 0 434.540 3.190 10 0 IGAERN COc1ccc(Cn2c(CNS(=O)(=O)c3ccc(F)cc3)nc3cccnc32)cc1 ZINC000085713924 568835691 /nfs/dbraw/zinc/83/56/91/568835691.db2.gz UJZOODBRTCOXCO-UHFFFAOYSA-N 0 0 426.473 3.106 10 0 IGAERN CC(C)N(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C1CC1)C(=S)NC1CC1 ZINC000036032202 568943963 /nfs/dbraw/zinc/94/39/63/568943963.db2.gz SAXFQSBSMAIWJE-UHFFFAOYSA-N 0 0 432.615 3.439 10 0 IGAERN COCCNC(=O)[C@]1(C)Cn2nc(-c3cccs3)cc2C(=O)N1c1ccc(C)cc1C ZINC000064816344 568965042 /nfs/dbraw/zinc/96/50/42/568965042.db2.gz INERVGUJBDLATM-QHCPKHFHSA-N 0 0 438.553 3.410 10 0 IGAERN Cc1ccc(C(=O)N[C@@H](C(=O)NC2CC2)C2CCN(C(=O)c3ccccc3F)CC2)cc1 ZINC000036213257 568976883 /nfs/dbraw/zinc/97/68/83/568976883.db2.gz DFAZTVCDNGHMGI-JOCHJYFZSA-N 0 0 437.515 3.064 10 0 IGAERN COc1cc2c(cc1OC)[C@H](C(=O)NCc1ccccn1)[C@H]1c3ccccc3CCN1C2=O ZINC000009776809 569567126 /nfs/dbraw/zinc/56/71/26/569567126.db2.gz CIMYZTSCFXNYNE-BJKOFHAPSA-N 0 0 443.503 3.252 10 0 IGAERN O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(-c2ccccc2)nn1)c1ccc(C(F)(F)F)cc1 ZINC000004260961 291361832 /nfs/dbraw/zinc/36/18/32/291361832.db2.gz FKMBSIMRKHWUCZ-VNTMZGSJSA-N 0 0 444.413 3.101 10 0 IGAERN COc1ccccc1N1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N3CC[C@@H](C)C[C@@H]23)CC1 ZINC000009857720 132330297 /nfs/dbraw/zinc/33/02/97/132330297.db2.gz CDYDZFHACVFMMT-RVSNTGDXSA-N 0 0 433.552 3.382 10 0 IGAERN CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@@H](c2ccco2)C(F)(F)F)c1=O ZINC000012191108 519902156 /nfs/dbraw/zinc/90/21/56/519902156.db2.gz WDVVSGZWWKAVLY-IBGZPJMESA-N 0 0 447.413 3.273 10 0 IGAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000020609342 520483458 /nfs/dbraw/zinc/48/34/58/520483458.db2.gz BFZGVRRACBSFCY-YWFITGJYSA-N 0 0 440.471 3.077 10 0 IGAERN CCCCN(Cc1cccn1C)C(=O)CN(C(=O)c1cc(OC)cc(OC)c1)C1CC1 ZINC000035433375 520548961 /nfs/dbraw/zinc/54/89/61/520548961.db2.gz XAASBGIYYWNZJI-UHFFFAOYSA-N 0 0 427.545 3.476 10 0 IGAERN CCOCCCNC(=O)CCC(=O)N1CCCn2nc(-c3cn(C)c4ccccc34)cc21 ZINC000021533145 521710715 /nfs/dbraw/zinc/71/07/15/521710715.db2.gz WWWKJODITFLKNU-UHFFFAOYSA-N 0 0 437.544 3.102 10 0 IGAERN CNC(=O)c1ccc(-c2nc(CN3CCN(C(=O)c4ccccc4F)CC3)c(C)o2)cc1 ZINC000015785968 521794787 /nfs/dbraw/zinc/79/47/87/521794787.db2.gz WRMNHBFUJXKRGL-UHFFFAOYSA-N 0 0 436.487 3.107 10 0 IGAERN COc1ccc(NC(=O)CSc2nnc(-c3cccc(Br)c3)n2N)c(C)c1 ZINC000020352530 524513676 /nfs/dbraw/zinc/51/36/76/524513676.db2.gz GZHNQJUENMRTJV-UHFFFAOYSA-N 0 0 448.346 3.469 10 0 IGAERN COc1ccc([C@]2(CC(=O)N(C)CC34CC5CC(CC(C5)C3)C4)CC(=O)N(C)C2=O)cc1 ZINC000012184381 525446451 /nfs/dbraw/zinc/44/64/51/525446451.db2.gz VMBRNELKGOFNQC-ZMCQLTRBSA-N 0 0 438.568 3.387 10 0 IGAERN Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)CCn1cncn1 ZINC000012133895 526732954 /nfs/dbraw/zinc/73/29/54/526732954.db2.gz LKCDVMXZNFQZRR-UHFFFAOYSA-N 0 0 444.495 3.129 10 0 IGAERN Cc1oc(-c2cccc3ccccc32)nc1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000022851363 526736177 /nfs/dbraw/zinc/73/61/77/526736177.db2.gz GVBNICCBBXSGFH-IBGZPJMESA-N 0 0 425.554 3.108 10 0 IGAERN O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 ZINC000020557088 527289299 /nfs/dbraw/zinc/28/92/99/527289299.db2.gz RHSKCXCWCSQECB-UHFFFAOYSA-N 0 0 434.500 3.137 10 0 IGAERN CCN1CCN(C(=O)c2ccc3ccnc(N4CCN(c5ccccc5F)CC4)c3c2)CC1 ZINC000065002397 556830632 /nfs/dbraw/zinc/83/06/32/556830632.db2.gz NRCLIOOHJZEITF-UHFFFAOYSA-N 0 0 447.558 3.478 10 0 IGAERN C[C@H]1CCCN(c2nc(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc32)C1 ZINC000033287375 557064644 /nfs/dbraw/zinc/06/46/44/557064644.db2.gz APQZCXSVLSDRQP-INIZCTEOSA-N 0 0 434.496 3.043 10 0 IGAERN CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](C(=O)NCCc3ccccc3)C2)c1C ZINC000085620747 557102332 /nfs/dbraw/zinc/10/23/32/557102332.db2.gz OJRKFSYBMWLURV-LJQANCHMSA-N 0 0 425.529 3.019 10 0 IGAERN COc1ccc(CCNc2nnc(Sc3nnnn3-c3ccccc3)s2)cc1OC ZINC000003418559 562935487 /nfs/dbraw/zinc/93/54/87/562935487.db2.gz XYIXYHAKSFPGJW-UHFFFAOYSA-N 0 0 441.542 3.337 10 0 IGAERN O=C1Cc2ccccc2C(=C2CCN(CCOCCOCCO)CC2)c2ccsc21 ZINC000003623377 562936853 /nfs/dbraw/zinc/93/68/53/562936853.db2.gz BPEQXNIRIPLFRW-UHFFFAOYSA-N 0 0 427.566 3.410 10 0 in-man IGAERN CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 ZINC000006678128 562948157 /nfs/dbraw/zinc/94/81/57/562948157.db2.gz NARMKXDTFISCEP-PYXPVNFYSA-N 0 0 430.614 3.484 10 0 IGAERN O=C(Nc1nc2c(cc(F)cc2F)s1)[C@@H]1CCCN1S(=O)(=O)c1cccs1 ZINC000010187053 562978547 /nfs/dbraw/zinc/97/85/47/562978547.db2.gz PQZGRSMLWUNGMZ-NSHDSACASA-N 0 0 429.495 3.428 10 0 IGAERN COc1cc([C@H](O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc(OC)c1OC ZINC000026263410 563030247 /nfs/dbraw/zinc/03/02/47/563030247.db2.gz YFUCUIJREZMSCX-OYHNWAKOSA-N 0 0 441.528 3.114 10 0 IGAERN CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12 ZINC000026500074 563032663 /nfs/dbraw/zinc/03/26/63/563032663.db2.gz VPOBJMVQYLVDFZ-GOSISDBHSA-N 0 0 443.297 3.404 10 0 IGAERN CCN(CCCN(CC)c1nc(N)c2cc(OC)c(OC)cc2n1)C(=O)c1ccco1 ZINC000026572765 563033457 /nfs/dbraw/zinc/03/34/57/563033457.db2.gz HXGSEMYTIVRPIW-UHFFFAOYSA-N 0 0 427.505 3.201 10 0 IGAERN CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1 ZINC000026573788 563033472 /nfs/dbraw/zinc/03/34/72/563033472.db2.gz NOVVCLRXWROCGF-SFHVURJKSA-N 0 0 448.466 3.349 10 0 IGAERN CCC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1 ZINC000028456610 563054792 /nfs/dbraw/zinc/05/47/92/563054792.db2.gz VAYCUXJIBUGGKR-OAHLLOKOSA-N 0 0 435.933 3.302 10 0 IGAERN C[C@H](n1cnc2cc(Cl)ccc2c1=O)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000029548089 563081833 /nfs/dbraw/zinc/08/18/33/563081833.db2.gz UHIXWHUVLCAJQL-YUNKPMOVSA-N 0 0 431.830 3.069 10 0 IGAERN CC(C)O[P@H](=O)OCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000077273240 568785101 /nfs/dbraw/zinc/78/51/01/568785101.db2.gz HAUDPBKANVSGME-BQFCYCMXSA-N 0 0 449.554 3.220 10 0 in-vitro IGAERN Cc1cc(Cl)ccc1NC(=O)Cn1cnc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000015767767 568821852 /nfs/dbraw/zinc/82/18/52/568821852.db2.gz AHPBWCWOJCBANL-UHFFFAOYSA-N 0 0 430.917 3.235 10 0 IGAERN CCCN(CC(=O)N1CCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)CC(C)C ZINC000036069735 568945374 /nfs/dbraw/zinc/94/53/74/568945374.db2.gz MGWDSQDCZAHMJB-UHFFFAOYSA-N 0 0 437.588 3.385 10 0 IGAERN NC(=O)[C@@H]1[C@H](c2cccc(NC(=O)Cc3ccccc3)c2)OC(=O)N1Cc1ccccc1 ZINC000036245788 568981482 /nfs/dbraw/zinc/98/14/82/568981482.db2.gz OQDLZQDFAZJGRY-GOTSBHOMSA-N 0 0 429.476 3.415 10 0 IGAERN CCNC(=O)NC[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)Nc1cccc(C)c1 ZINC000006874879 569094969 /nfs/dbraw/zinc/09/49/69/569094969.db2.gz UFKPHQCMMSPRSJ-LJQANCHMSA-N 0 0 426.517 3.463 10 0 IGAERN CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C\CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000504745866 569138296 /nfs/dbraw/zinc/13/82/96/569138296.db2.gz CANKXEMSSRKEGQ-GGMOYKMPSA-N 0 0 448.600 3.335 10 0 IGAERN CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](CN2C(=O)c3ccccc3C2=O)C1 ZINC000143699219 569255083 /nfs/dbraw/zinc/25/50/83/569255083.db2.gz LITNIKUYVXZSRX-OAHLLOKOSA-N 0 0 445.516 3.139 10 0 IGAERN C[C@@H](O)CCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000077300645 569293456 /nfs/dbraw/zinc/29/34/56/569293456.db2.gz RPKQQYYBEFCTLZ-CQSZACIVSA-N 0 0 438.919 3.238 10 0 in-vitro IGAERN COc1ccccc1[C@H]1c2c(oc3ccc(C)cc3c2=O)C(=O)N1CCCN1CCOCC1 ZINC000095115632 569358361 /nfs/dbraw/zinc/35/83/61/569358361.db2.gz ZEMPURDSDWUWAE-QHCPKHFHSA-N 0 0 448.519 3.378 10 0 IGAERN Cc1cc(C(=O)CN2C(=O)N[C@@H](CC(C)C)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000003427297 569450576 /nfs/dbraw/zinc/45/05/76/569450576.db2.gz VQIXYYVPRPEDEB-MJGOQNOKSA-N 0 0 439.512 3.094 10 0 IGAERN CCN(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1c(F)cccc1F ZINC000009119328 569503540 /nfs/dbraw/zinc/50/35/40/569503540.db2.gz YKCJWXRILJVJNN-UHFFFAOYSA-N 0 0 433.274 3.377 10 0 IGAERN C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(F)(F)F)C[C@H](C)[NH2+]1 ZINC000027524871 132225951 /nfs/dbraw/zinc/22/59/51/132225951.db2.gz PMDYOPDUZHOKIT-AOOOYVTPSA-N 0 0 427.398 3.379 10 0 IGAERN C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4F)c3c2F)CC[NH2+]1 ZINC000032051894 132226125 /nfs/dbraw/zinc/22/61/25/132226125.db2.gz BOZFMCOZVKUGON-JTQLQIEISA-N 0 0 435.377 3.043 10 0 IGAERN COc1ccccc1NC(=O)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1 ZINC000008604486 132287095 /nfs/dbraw/zinc/28/70/95/132287095.db2.gz PMTBNFRHRQCNHZ-UHFFFAOYSA-N 0 0 447.474 3.293 10 0 IGAERN CC1CCC2(CC1)OC[C@H](C(=O)NCc1ccncc1)N2C(=O)c1cc(F)cc(F)c1 ZINC000035981599 520967254 /nfs/dbraw/zinc/96/72/54/520967254.db2.gz MMOJHKWWZNKOJK-NKTGRTDOSA-N 0 0 429.467 3.424 10 0 IGAERN CC1CCC2(CC1)OC[C@@H](C(=O)N1CCOCC1)N2C(=O)c1ccccc1C(F)(F)F ZINC000036017344 520967687 /nfs/dbraw/zinc/96/76/87/520967687.db2.gz LRDCTJAMPRQXFX-GFBDMGBSSA-N 0 0 440.462 3.312 10 0 IGAERN CCCC[C@H]1CN(CCNC(=O)c2cccc(N3CCNC3=O)c2)Cc2ccccc2O1 ZINC000012098782 521251853 /nfs/dbraw/zinc/25/18/53/521251853.db2.gz LIXISPNBPGFYTF-QFIPXVFZSA-N 0 0 436.556 3.399 10 0 IGAERN CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3cc4[nH]c(=O)[nH]c4cc3C)cc2c1C ZINC000021042497 521608276 /nfs/dbraw/zinc/60/82/76/521608276.db2.gz XFTONDFUZCLAKL-UHFFFAOYSA-N 0 0 429.454 3.197 10 0 IGAERN CCOCCCN(CC(=O)N(Cc1ccco1)Cc1ccc2c(c1)OCO2)C(=O)C(C)C ZINC000016652794 521704694 /nfs/dbraw/zinc/70/46/94/521704694.db2.gz BTNFUKSRHBONIR-UHFFFAOYSA-N 0 0 444.528 3.448 10 0 IGAERN COc1cc(/C=c2\sc3n(c2=O)[C@H]2C[C@@](C)(N=3)Oc3ccccc32)ccc1OC(F)F ZINC000020568444 522014100 /nfs/dbraw/zinc/01/41/00/522014100.db2.gz HJSIBEHRBNYIRB-FADMZCPQSA-N 0 0 444.459 3.070 10 0 IGAERN COCOc1ccc2[nH]c([S@](=O)Cc3nccc(OCC(F)(F)F)c3C)nc2c1 ZINC000022063873 522159278 /nfs/dbraw/zinc/15/92/78/522159278.db2.gz AFEHTKJYBSFNDP-LJAQVGFWSA-N 0 0 429.420 3.498 10 0 in-vitro IGAERN COC(=O)c1ccc2cc(NC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@@H]34)ccc2c1 ZINC000035645150 522185589 /nfs/dbraw/zinc/18/55/89/522185589.db2.gz BQQWDZIWLRSFRG-WSTZPKSXSA-N 0 0 427.526 3.291 10 0 in-vitro IGAERN CCc1nnc(NC(=O)[C@H](CC)n2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)s1 ZINC000021943313 522773113 /nfs/dbraw/zinc/77/31/13/522773113.db2.gz ZBGHUTWXCSBWBE-HNNXBMFYSA-N 0 0 437.529 3.203 10 0 IGAERN CCn1c(=O)c(N2CCC(C(=O)N[C@H](C)CCc3ccccc3)CC2)nc2cccnc21 ZINC000033258947 523100364 /nfs/dbraw/zinc/10/03/64/523100364.db2.gz NRDZBYSZDCDFSL-GOSISDBHSA-N 0 0 433.556 3.165 10 0 IGAERN COc1ccc(C(=O)N(CC(=O)N(Cc2ccco2)C[C@@H]2CCCO2)C(C)C)c(OC)c1 ZINC000035765329 523611532 /nfs/dbraw/zinc/61/15/32/523611532.db2.gz FBUKXMSTYPWFGO-FQEVSTJZSA-N 0 0 444.528 3.355 10 0 IGAERN COc1ccc(C(=O)N2C[C@H](C(=O)NCC3CC3)[C@@H](c3cccc(OC)c3OC)C2)cc1 ZINC000036054517 523671549 /nfs/dbraw/zinc/67/15/49/523671549.db2.gz JMWVBYKGNIBYPL-RTWAWAEBSA-N 0 0 438.524 3.094 10 0 IGAERN COc1ccc(CNC(=O)c2ccc3c(c2)n2c(C)nnc2n(-c2ccccc2)c3=O)cc1 ZINC000021730844 524067011 /nfs/dbraw/zinc/06/70/11/524067011.db2.gz XSLGGTRBGHXEPR-UHFFFAOYSA-N 0 0 439.475 3.280 10 0 IGAERN COc1ccccc1OCc1nc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)C2CC2)cs1 ZINC000034905780 524685781 /nfs/dbraw/zinc/68/57/81/524685781.db2.gz SHGYPLBSBBEKEZ-CVEARBPZSA-N 0 0 429.542 3.298 10 0 IGAERN COc1cccc(C(=O)N2C[C@H](C(=O)N3CCCC3)[C@@H](c3ccc(OC)cc3OC)C2)c1 ZINC000036062236 525810614 /nfs/dbraw/zinc/81/06/14/525810614.db2.gz BKVVHGOVKAUBKK-YADHBBJMSA-N 0 0 438.524 3.191 10 0 IGAERN Cc1ccc2c(c1)N(S(=O)(=O)c1nnc(NC(=O)c3ccccc3F)s1)[C@@H](C)C2 ZINC000041085440 526169971 /nfs/dbraw/zinc/16/99/71/526169971.db2.gz UOESCDHOJHODKZ-LBPRGKRZSA-N 0 0 432.502 3.378 10 0 IGAERN Cc1ccc2c(c1)N(S(=O)(=O)c1nnc(NC(=O)c3ccc(F)cc3)s1)[C@@H](C)C2 ZINC000041085435 526170754 /nfs/dbraw/zinc/17/07/54/526170754.db2.gz PNYPMGPXYOIEGH-LBPRGKRZSA-N 0 0 432.502 3.378 10 0 IGAERN O=C(c1ccc(S(=O)(=O)NCc2cccnc2)o1)N1CCC(Cc2ccccc2)CC1 ZINC000035597410 526710556 /nfs/dbraw/zinc/71/05/56/526710556.db2.gz HTLSDTBWQMTFCN-UHFFFAOYSA-N 0 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ZINC000020312967 557007794 /nfs/dbraw/zinc/00/77/94/557007794.db2.gz UANVVRWVOMDEAJ-MRXNPFEDSA-N 0 0 439.818 3.064 10 0 IGAERN COCc1nnc(SCc2ccccc2C(=O)N2CCOCC2)n1Cc1ccccc1 ZINC000096289948 557194248 /nfs/dbraw/zinc/19/42/48/557194248.db2.gz BFMZUHDTEHPQQH-UHFFFAOYSA-N 0 0 438.553 3.238 10 0 IGAERN CC(C)N1C[C@H](OCc2ccc(F)cc2)CN(C(=O)c2cccc3nccnc32)CC1=O ZINC000014538953 557340576 /nfs/dbraw/zinc/34/05/76/557340576.db2.gz IYIRLHWKPOOJAV-LJQANCHMSA-N 0 0 436.487 3.047 10 0 IGAERN CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)CN1C(=O)S/C(=C/c2ccccc2)C1=O ZINC000033542214 557409576 /nfs/dbraw/zinc/40/95/76/557409576.db2.gz TWEJXOUSYDIZRK-YBFXNURJSA-N 0 0 433.489 3.223 10 0 IGAERN COc1c2c(c(C)c3c1C[C@@H]1[C@@](C)(C[C@H](O)[C@H]4[C@]1(C)CCC(=O)OC4(C)C)O3)COC2=O ZINC000072320623 560077999 /nfs/dbraw/zinc/07/79/99/560077999.db2.gz GBKCPBPYMRGRKL-QJUSKDHPSA-N 0 0 444.524 3.487 10 0 IGAERN Cc1c(F)c(N2CC[NH2+][C@H](C)C2)cc2c1c(=O)c(C(=O)[O-])cn2-c1ccc(F)cc1F ZINC000003643145 562937261 /nfs/dbraw/zinc/93/72/61/562937261.db2.gz XZNQOBYNPFMFPP-LLVKDONJSA-N 0 0 431.414 3.213 10 0 IGAERN CCOc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2C[C@H]2CCCO2)cc1OC ZINC000004111990 562942144 /nfs/dbraw/zinc/94/21/44/562942144.db2.gz MLJVJWTXGCQPOB-XXBNENTESA-N 0 0 430.545 3.318 10 0 IGAERN Cc1ccc(NC(=O)Cn2c3ccc(S(=O)(=O)N4CCCCC4)cc3oc2=O)c(C)c1 ZINC000008604791 562956441 /nfs/dbraw/zinc/95/64/41/562956441.db2.gz AWBKRQCKTVOYDD-UHFFFAOYSA-N 0 0 443.525 3.025 10 0 IGAERN CC[C@]1(C)NC(=O)N(CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)C1=O ZINC000008692235 562963573 /nfs/dbraw/zinc/96/35/73/562963573.db2.gz YMXSFYZDBVWVFI-YKSBVNFPSA-N 0 0 434.496 3.093 10 0 IGAERN Cc1cc(F)ccc1-n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C[C@H](C)[NH2+][C@@H](C)C3)cc21 ZINC000026746965 563036401 /nfs/dbraw/zinc/03/64/01/563036401.db2.gz YXOXXCCLXWLWBV-KBPBESRZSA-N 0 0 427.451 3.462 10 0 IGAERN O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(C(=O)NCCN2CCOCC2)c1 ZINC000049111035 563138251 /nfs/dbraw/zinc/13/82/51/563138251.db2.gz 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Cc1nc2ccccn2c1-c1nnc2sc(CCCN3C(=O)c4ccccc4C3=O)nn21 ZINC000227143931 569431588 /nfs/dbraw/zinc/43/15/88/569431588.db2.gz HXWNOPNGGLVOLM-UHFFFAOYSA-N 0 0 443.492 3.038 10 0 IGAERN COc1cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc32)cc(OC)c1 ZINC000009831205 569570192 /nfs/dbraw/zinc/57/01/92/569570192.db2.gz ASKRFLFTAPMHHR-IBGZPJMESA-N 0 0 441.509 3.044 10 0 IGAERN CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@@H](C)C2 ZINC000002037536 571682466 /nfs/dbraw/zinc/68/24/66/571682466.db2.gz BPZZWRPHVVDAPT-SJCJKPOMSA-N 0 0 431.872 3.051 10 0 endogenous,in-man IGAERN COc1ccccc1N1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N3CC[C@@H](C)C[C@H]23)CC1 ZINC000009857724 132330228 /nfs/dbraw/zinc/33/02/28/132330228.db2.gz CDYDZFHACVFMMT-IHLLOCCUSA-N 0 0 433.552 3.382 10 0 IGAERN CC(=O)Nc1ccc(NC(=O)CSc2nnnn2-c2ccccc2C(F)(F)F)cc1 ZINC000012293245 519722951 /nfs/dbraw/zinc/72/29/51/519722951.db2.gz SZPOLANKQYOJEG-UHFFFAOYSA-N 0 0 436.419 3.370 10 0 IGAERN CCN(CC)C(=O)CCN(C[C@H]1CCCO1)C(=O)c1cc(-c2ccc(OC)cc2)on1 ZINC000036001403 520466348 /nfs/dbraw/zinc/46/63/48/520466348.db2.gz ZMNCYUGNUVMVGN-LJQANCHMSA-N 0 0 429.517 3.230 10 0 IGAERN CCOC(=O)[C@H]1CCCN(Cc2nnn(-c3cc(F)cc(F)c3)c2-c2ccncc2)C1 ZINC000057345258 521299799 /nfs/dbraw/zinc/29/97/99/521299799.db2.gz HRKXXBNGEZOVPL-INIZCTEOSA-N 0 0 427.455 3.383 10 0 IGAERN CCCN(C)c1cc(CC)nc(SCc2ccc(C(=O)N3CCN(C(C)=O)CC3)o2)n1 ZINC000036028547 521516072 /nfs/dbraw/zinc/51/60/72/521516072.db2.gz SKZNPYGTGWRRLA-UHFFFAOYSA-N 0 0 445.589 3.075 10 0 IGAERN CCCN1C(=O)c2c(NC(C)=O)c3cc(F)ccc3n2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021866313 521702693 /nfs/dbraw/zinc/70/26/93/521702693.db2.gz ZGDNBBGKJSXPPX-QHCPKHFHSA-N 0 0 428.508 3.422 10 0 IGAERN COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3ccc(C)cc3C)[nH]c2=O)cc1 ZINC000022720573 523250518 /nfs/dbraw/zinc/25/05/18/523250518.db2.gz SQNWUQDPYPEBJS-UHFFFAOYSA-N 0 0 436.497 3.248 10 0 IGAERN Cc1cccc(N[C@]2(O)CSc3nnc(Cc4ccc(C(C)C)cc4)c(=O)n3N2)c1C ZINC000035682820 524700517 /nfs/dbraw/zinc/70/05/17/524700517.db2.gz 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Cc1ncc2c(c1CNC(=O)c1ccc3[nH]cnc3c1)CCN(C(=O)Cc1ccsc1)C2 ZINC000012240947 527316605 /nfs/dbraw/zinc/31/66/05/527316605.db2.gz SRWUJPSSYVYHQA-UHFFFAOYSA-N 0 0 445.548 3.385 10 0 IGAERN O=c1[nH]c2cc(Br)c(S(=O)(=O)N3CC=C(c4ccccc4)CC3)cc2[nH]1 ZINC000035447900 527441561 /nfs/dbraw/zinc/44/15/61/527441561.db2.gz LXQVQCBDBYOGPE-UHFFFAOYSA-N 0 0 434.315 3.097 10 0 IGAERN O=C(c1cn(C[C@@H]2COc3ccccc3O2)nn1)N1CCC(c2nc3ccccc3[nH]2)CC1 ZINC000011664832 556345282 /nfs/dbraw/zinc/34/52/82/556345282.db2.gz QZSTUFHHWXAXDS-QGZVFWFLSA-N 0 0 444.495 3.014 10 0 IGAERN CC(C)Cn1c(=O)c(N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)nc2ccncc21 ZINC000065292796 556699942 /nfs/dbraw/zinc/69/99/42/556699942.db2.gz WDPWMKFIYDUMAZ-UHFFFAOYSA-N 0 0 443.910 3.202 10 0 IGAERN Cc1cccc(C(=O)N2CCC(c3ccn4ncc(C(=O)N5CCOCC5)c4c3)CC2)c1 ZINC000065315744 556904264 /nfs/dbraw/zinc/90/42/64/556904264.db2.gz SPSQARSVVWZSIQ-UHFFFAOYSA-N 0 0 432.524 3.135 10 0 IGAERN CCOC(=O)Cn1cc(C(=O)C(=O)N(C)CC)c2cc(NC(=O)c3ccc(C)cc3)ccc21 ZINC000023426865 557353735 /nfs/dbraw/zinc/35/37/35/557353735.db2.gz PWYDFRODAQBOKO-UHFFFAOYSA-N 0 0 449.507 3.426 10 0 IGAERN CCOc1ccc([C@@H]2C(=O)N(C3CCCCC3)CC(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000004111985 562942140 /nfs/dbraw/zinc/94/21/40/562942140.db2.gz MLJVJWTXGCQPOB-WMZHIEFXSA-N 0 0 430.545 3.318 10 0 IGAERN C[C@@H](C(=O)NCc1ccccc1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O ZINC000013977423 563014130 /nfs/dbraw/zinc/01/41/30/563014130.db2.gz VRYUYXCAJGNNHF-SBUREZEXSA-N 0 0 427.504 3.440 10 0 IGAERN CC(C)CNC(=O)[C@H](NC(=O)c1ccccc1F)C1CCN(C(=O)c2ccccc2)CC1 ZINC000036208359 568973403 /nfs/dbraw/zinc/97/34/03/568973403.db2.gz HBUMWEUZIVUYOW-JOCHJYFZSA-N 0 0 439.531 3.249 10 0 IGAERN CC(=O)N1CCc2cc(N3C[C@H](C(=O)NCc4ccc(C(F)(F)F)cc4)CC3=O)ccc21 ZINC000065195232 569115297 /nfs/dbraw/zinc/11/52/97/569115297.db2.gz QCUOUBCVWUUJGU-QGZVFWFLSA-N 0 0 445.441 3.284 10 0 IGAERN Cc1cc(N)c(N2CCOCC2)cc1NC(=O)c1ccccc1I ZINC000226264228 569177981 /nfs/dbraw/zinc/17/79/81/569177981.db2.gz WRZNNKJXRHGTAL-UHFFFAOYSA-N 0 0 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ZINC000034915708 521788529 /nfs/dbraw/zinc/78/85/29/521788529.db2.gz COTNNXXPYHOZTR-UHFFFAOYSA-N 0 0 445.552 3.261 10 0 IGAERN COCCn1c2ncccc2nc1[C@H]1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 ZINC000065285269 522076684 /nfs/dbraw/zinc/07/66/84/522076684.db2.gz MZMKRKCITYCEHQ-INIZCTEOSA-N 0 0 434.949 3.050 10 0 IGAERN CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccc(F)cc2)s1 ZINC000041085563 523227510 /nfs/dbraw/zinc/22/75/10/523227510.db2.gz KEUQYGZUJDBFIA-UHFFFAOYSA-N 0 0 440.909 3.404 10 0 IGAERN COCCNC(=O)[C@]1(C)Cn2c(cc3ccsc32)C(=O)N1CCc1ccc(C)cc1 ZINC000035559084 523921860 /nfs/dbraw/zinc/92/18/60/523921860.db2.gz FONRHTDRGDMSQW-QHCPKHFHSA-N 0 0 425.554 3.231 10 0 IGAERN CCc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)c2csnn2)cc1 ZINC000035313140 524019079 /nfs/dbraw/zinc/01/90/79/524019079.db2.gz LBNOOFYYEWBWDZ-MJGOQNOKSA-N 0 0 430.574 3.378 10 0 IGAERN COc1ccc(CNC(=O)[C@H](C)n2c3ccccc3nc(C(F)(F)F)c2=O)c(OC)c1 ZINC000032944887 524063968 /nfs/dbraw/zinc/06/39/68/524063968.db2.gz 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COc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NC[C@H]1CCCO1)N(C1CCCCC1)C3=O ZINC000021782105 525646338 /nfs/dbraw/zinc/64/63/38/525646338.db2.gz XDSWGMOCYBYEJM-CJFMBICVSA-N 0 0 439.556 3.492 10 0 IGAERN O=C(CN(C(=O)c1ccccc1)C1CC1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1 ZINC000036062739 526692992 /nfs/dbraw/zinc/69/29/92/526692992.db2.gz IQDIKUKOQSHNSU-UHFFFAOYSA-N 0 0 441.535 3.097 10 0 IGAERN O=C(Nc1nc(-c2cc(Cl)ccc2Cl)nc(N2CCOCC2)n1)c1cccnc1 ZINC000033889622 527498951 /nfs/dbraw/zinc/49/89/51/527498951.db2.gz HXWYXMYOFRROJM-UHFFFAOYSA-N 0 0 431.283 3.329 10 0 IGAERN O=C([O-])C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CC[NH+]1CCN(c2ccccn2)CC1 ZINC000020463396 527628333 /nfs/dbraw/zinc/62/83/33/527628333.db2.gz NRLAYPDCLSQKDW-VXKWHMMOSA-N 0 0 442.604 3.113 10 0 IGAERN COc1cc(Cl)c(NC(=O)c2cc(-n3cnnc3)ncc2Br)c(OC)c1 ZINC000032646960 556412868 /nfs/dbraw/zinc/41/28/68/556412868.db2.gz QFEANAHVRSRINS-UHFFFAOYSA-N 0 0 438.669 3.348 10 0 IGAERN Cc1csc(C2(NCc3cnc4c(c3)c(C)nn4[C@@H]3CCS(=O)(=O)C3)CCCC2)n1 ZINC000072281497 556462747 /nfs/dbraw/zinc/46/27/47/556462747.db2.gz OHNYZLXDYGVBSO-QGZVFWFLSA-N 0 0 445.614 3.423 10 0 IGAERN COc1ccccc1[C@@H](C)NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000032888423 556511144 /nfs/dbraw/zinc/51/11/44/556511144.db2.gz MEJKNEBDROHAEW-QGZVFWFLSA-N 0 0 438.524 3.239 10 0 IGAERN O=C(NC1CCCC1)[C@@H](c1ccncc1)N(Cc1cccs1)C(=O)c1csnn1 ZINC000000800355 562919171 /nfs/dbraw/zinc/91/91/71/562919171.db2.gz DRGFPVYMKROMPL-GOSISDBHSA-N 0 0 427.555 3.437 10 0 aggregator IGAERN CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)[NH2+][C@H](C)C(=O)[O-])C(=O)Nc1ccccc1 ZINC000003785891 562937908 /nfs/dbraw/zinc/93/79/08/562937908.db2.gz DLCYKLDSIUJNLE-COPCDDAFSA-N 0 0 439.556 3.220 10 0 in-vivo IGAERN CCOc1ccc(CCNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)cc1OCC ZINC000004101548 562941925 /nfs/dbraw/zinc/94/19/25/562941925.db2.gz YDNFKPMSUODLQZ-UHFFFAOYSA-N 0 0 443.519 3.220 10 0 IGAERN Cc1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1nnc(NC(=O)c2ccccc2F)s1 ZINC000008587885 562950524 /nfs/dbraw/zinc/95/05/24/562950524.db2.gz 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ZINC000036073720 568946244 /nfs/dbraw/zinc/94/62/44/568946244.db2.gz MSIHXRPNQHDAOF-UHFFFAOYSA-N 0 0 435.480 3.078 10 0 IGAERN CN1c2ccc(Cl)cc2C(=O)NC12CCN(C(=O)Nc1ccc3c(c1)OCCO3)CC2 ZINC000065235455 569119268 /nfs/dbraw/zinc/11/92/68/569119268.db2.gz WJAACPIESCLUIP-UHFFFAOYSA-N 0 0 442.903 3.315 10 0 IGAERN COCCNC(=O)CCN(CCOC)c1nc(-c2ccco2)nc2cc(Cl)ccc21 ZINC000037384362 569192094 /nfs/dbraw/zinc/19/20/94/569192094.db2.gz POPDKVDQTRYBOQ-UHFFFAOYSA-N 0 0 432.908 3.149 10 0 IGAERN O=C(Nc1ccc(C(=O)N2CCC(C(=O)NC[C@H]3CCCO3)CC2)cc1)c1ccccc1 ZINC000013351648 569292542 /nfs/dbraw/zinc/29/25/42/569292542.db2.gz ZZCVRNMZRKHXQF-JOCHJYFZSA-N 0 0 435.524 3.086 10 0 IGAERN CCOC(=O)CNC(=O)[C@@H](CSCC(=O)c1cccc(OC)c1)Cc1ccccc1 ZINC000077319485 569293693 /nfs/dbraw/zinc/29/36/93/569293693.db2.gz SPYGHOBHISVFFR-LJQANCHMSA-N 0 0 429.538 3.149 10 0 in-vitro IGAERN Cn1c(=O)oc2cc(S(=O)(=O)N(Cc3ccco3)C(=O)c3ccc(Cl)cc3)ccc21 ZINC000008834603 569477957 /nfs/dbraw/zinc/47/79/57/569477957.db2.gz 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COc1ccc(C(=O)N2CCOc3ccc(CN4CCN(c5ccccn5)CC4)cc3C2)o1 ZINC000012025201 132340707 /nfs/dbraw/zinc/34/07/07/132340707.db2.gz FHUXAVZRVAPRNY-UHFFFAOYSA-N 0 0 448.523 3.040 10 0 IGAERN CC(C)C[C@H]1NC2(CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)N(CC(C)C)C1=O ZINC000036029193 519420076 /nfs/dbraw/zinc/42/00/76/519420076.db2.gz VLIWYYCBOVLLAO-LJQANCHMSA-N 0 0 442.025 3.323 10 0 IGAERN CC(C)Cn1c2nnc(SCC(=O)NCc3ccccc3)n2c2ccc(F)cc2c1=O ZINC000033255097 519491435 /nfs/dbraw/zinc/49/14/35/519491435.db2.gz ZJLMAEDQQKHEOG-UHFFFAOYSA-N 0 0 439.516 3.248 10 0 IGAERN CC(C)n1cc(C(=O)NC2CCCCCC2)c(=O)c(C(=O)N2CCCC[C@@H]2CCO)c1 ZINC000012333834 519939343 /nfs/dbraw/zinc/93/93/43/519939343.db2.gz GOFHSPDSLGSERF-LJQANCHMSA-N 0 0 431.577 3.259 10 0 IGAERN CCCn1c2nn(CC(=O)Nc3ccc(Cl)cc3)c(=O)n2c2cc(Cl)ccc2c1=O ZINC000035479990 521640776 /nfs/dbraw/zinc/64/07/76/521640776.db2.gz YHXGVARGGKEVHX-UHFFFAOYSA-N 0 0 446.294 3.166 10 0 IGAERN COc1ccc(-c2nn3c(nc(CNC(=O)Nc4ccc(F)cc4)cc3=O)s2)cc1 ZINC000041077105 523249356 /nfs/dbraw/zinc/24/93/56/523249356.db2.gz JOIVTTJBLKJBLY-UHFFFAOYSA-N 0 0 425.445 3.287 10 0 IGAERN COCCCn1c2nnc(SCc3noc(-c4ccco4)n3)n2c2ccccc2c1=O ZINC000012521650 523502467 /nfs/dbraw/zinc/50/24/67/523502467.db2.gz SFHLSCOURSLQBF-UHFFFAOYSA-N 0 0 438.469 3.016 10 0 IGAERN COc1ccc(C(=O)N2C[C@@H](C(=O)NCC3CC3)[C@@H](c3cccc(OC)c3OC)C2)cc1 ZINC000036054515 523666931 /nfs/dbraw/zinc/66/69/31/523666931.db2.gz JMWVBYKGNIBYPL-NHCUHLMSSA-N 0 0 438.524 3.094 10 0 IGAERN COc1ccc(CNC(=O)[C@@H](C)n2c3ccccc3nc(C(F)(F)F)c2=O)c(OC)c1 ZINC000032944885 524062468 /nfs/dbraw/zinc/06/24/68/524062468.db2.gz PNRYEWOSCKJVHL-GFCCVEGCSA-N 0 0 435.402 3.310 10 0 IGAERN Cc1cccc([C@@H]2[C@H](C(=O)N3CCC[C@H](C(N)=O)C3)c3ccccc3C(=O)N2C2CC2)c1 ZINC000034924199 524856023 /nfs/dbraw/zinc/85/60/23/524856023.db2.gz GLEIXIKSEPIQHS-CDNPAEQRSA-N 0 0 431.536 3.162 10 0 IGAERN Cc1ccc(NC(=O)COc2ccccc2)c(OCc2cc(=O)n3c(ncn3C(C)C)n2)c1 ZINC000041089820 525070145 /nfs/dbraw/zinc/07/01/45/525070145.db2.gz 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O=C(NCc1ccccn1)c1csc(CN2CCN(c3ccccc3Cl)CC2)n1 ZINC000034685294 526765470 /nfs/dbraw/zinc/76/54/70/526765470.db2.gz XGDSSKOZZBGDKH-UHFFFAOYSA-N 0 0 427.961 3.444 10 0 IGAERN O=C(Cn1cc(NC(=O)c2ccc3c(c2)OCO3)cn1)N1CCC[C@H]1c1ccc(F)cc1 ZINC000012280257 527368927 /nfs/dbraw/zinc/36/89/27/527368927.db2.gz KYYVQLCRGXXAMG-IBGZPJMESA-N 0 0 436.443 3.367 10 0 IGAERN O=C([O-])C[NH+]1CCN(c2cc(-c3ccccn3)nc(-c3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000073685681 527610759 /nfs/dbraw/zinc/61/07/59/527610759.db2.gz CTDALJNUFOBULX-UHFFFAOYSA-N 0 0 443.429 3.431 10 0 IGAERN CCOCCCN(CC(=O)N(Cc1ccco1)Cc1ccc2c(c1)OCO2)C(=O)CC ZINC000016652790 556620907 /nfs/dbraw/zinc/62/09/07/556620907.db2.gz VRRLVHNKZPLYSI-UHFFFAOYSA-N 0 0 430.501 3.202 10 0 IGAERN O=C(Nc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1)c1ccc(=O)[nH]c1 ZINC000032926767 556655731 /nfs/dbraw/zinc/65/57/31/556655731.db2.gz NYLMNVQSZRQGKP-HXUWFJFHSA-N 0 0 445.475 3.376 10 0 IGAERN CC(C)C(=O)[C@](O)(C(=O)Nc1ccccc1)[C@@](O)(C(=O)c1ccc(F)cc1)c1ccccc1 ZINC000077291926 556734009 /nfs/dbraw/zinc/73/40/09/556734009.db2.gz KNFWPOXFDYWKMV-UIOOFZCWSA-N 0 0 449.478 3.491 10 0 in-vitro IGAERN COc1ccc(S(=O)(=O)N[C@H](CC(=O)NCCc2ccccc2)c2ccco2)cc1 ZINC000002938543 562930868 /nfs/dbraw/zinc/93/08/68/562930868.db2.gz GTWIITVCPLFVKC-HXUWFJFHSA-N 0 0 428.510 3.057 10 0 IGAERN Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 ZINC000020148990 563023820 /nfs/dbraw/zinc/02/38/20/563023820.db2.gz MNEXDVSJIUQQRH-UHFFFAOYSA-N 0 0 431.540 3.242 10 0 in-vivo IGAERN COc1cc([C@H](O)[C@@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc(OC)c1OC ZINC000026263398 563030267 /nfs/dbraw/zinc/03/02/67/563030267.db2.gz YFUCUIJREZMSCX-IVZQSRNASA-N 0 0 441.528 3.114 10 0 IGAERN CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@@H](O)C[C@]32O)C1 ZINC000026989365 563038735 /nfs/dbraw/zinc/03/87/35/563038735.db2.gz IBVUJOOHHPQIOV-YOVVEKLRSA-N 0 0 432.557 3.146 10 0 in-vitro IGAERN COc1cccc(CN2CCN(Cc3ccc4c(cccc4NC(C)=O)n3)C[C@H]2CCO)c1 ZINC000036385711 563094454 /nfs/dbraw/zinc/09/44/54/563094454.db2.gz WRVFZWZQBZFSKH-JOCHJYFZSA-N 0 0 448.567 3.271 10 0 IGAERN O=C1NCc2cc(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c4nccn43)ccc21 ZINC000073313093 563172338 /nfs/dbraw/zinc/17/23/38/563172338.db2.gz PMFMZQFBDGJDMA-UHFFFAOYSA-N 0 0 426.480 3.220 10 0 IGAERN Cc1c(F)cccc1NC(=O)c1ccc(CN2CCN(Cc3ccccn3)C(=O)C2=O)cc1 ZINC000065306532 569133375 /nfs/dbraw/zinc/13/33/75/569133375.db2.gz NMLKRHBNFQFZGD-UHFFFAOYSA-N 0 0 446.482 3.152 10 0 IGAERN Cc1nc2cc(S(=O)(=O)N3CCC(C(=O)NC(C)C)CC3)ccc2n1C1CCCC1 ZINC000008912942 569174635 /nfs/dbraw/zinc/17/46/35/569174635.db2.gz YEPSUPBSNSIYFX-UHFFFAOYSA-N 0 0 432.590 3.385 10 0 IGAERN CCOC(=O)C(CCc1ccc(Br)cc1Cl)(NC(C)=O)C(=O)OCC ZINC000077270026 569293098 /nfs/dbraw/zinc/29/30/98/569293098.db2.gz BRHLINUUOWBEML-UHFFFAOYSA-N 0 0 434.714 3.036 10 0 in-vitro IGAERN C[C@H](O)CCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000077300644 569293449 /nfs/dbraw/zinc/29/34/49/569293449.db2.gz RPKQQYYBEFCTLZ-AWEZNQCLSA-N 0 0 438.919 3.238 10 0 in-vitro IGAERN COC[C@@H]1OC[C@]2(C)[C@@H](CC[C@@]3(C)[C@H](CC(=O)NCc4ccccc4)[C@H](O)CC[C@H]23)O1 ZINC000004236860 291356767 /nfs/dbraw/zinc/35/67/67/291356767.db2.gz FPEAKDLFUVXUNO-CHMVCLBISA-N 0 0 431.573 3.274 10 0 IGAERN COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2CCn3c(C(=O)c4ccccc4)ccc32)c1 ZINC000051364500 193926256 /nfs/dbraw/zinc/92/62/56/193926256.db2.gz CAOLHYFLLGPFEU-SFHVURJKSA-N 0 0 446.459 3.418 10 0 IGAERN C[C@@H](CC(=O)N1CCCc2ccccc21)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2 ZINC000009152671 132306831 /nfs/dbraw/zinc/30/68/31/132306831.db2.gz QTTKUXWGBOHMRD-AWEZNQCLSA-N 0 0 430.551 3.263 10 0 IGAERN CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc21 ZINC000009681593 132325668 /nfs/dbraw/zinc/32/56/68/132325668.db2.gz OTUJSXOFRNUMLY-UHFFFAOYSA-N 0 0 447.988 3.458 10 0 IGAERN Cc1ccc(Cl)cc1N1CCN(C(=O)c2noc3ncnc(N4CCCC4)c32)CC1 ZINC000009688014 132325918 /nfs/dbraw/zinc/32/59/18/132325918.db2.gz LRMYEQUSZWNTLL-UHFFFAOYSA-N 0 0 426.908 3.142 10 0 IGAERN CC(C)(C)OC(=O)N[C@H]1CCCN(c2nc3ccsc3c(=O)n2C[C@@H]2CCCO2)C1 ZINC000057346614 518840029 /nfs/dbraw/zinc/84/00/29/518840029.db2.gz RWWRWEHHRHWIPK-GJZGRUSLSA-N 0 0 434.562 3.131 10 0 IGAERN CC(C)CN(CC(=O)Nc1nc(CC(=O)N[C@H](C)C(C)C)cs1)C(=O)c1ccco1 ZINC000034897604 519710249 /nfs/dbraw/zinc/71/02/49/519710249.db2.gz NWWFEQRFIMNUIV-OAHLLOKOSA-N 0 0 434.562 3.176 10 0 IGAERN CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CSCC(=O)Nc1ccc(C)cc1 ZINC000012935075 520360569 /nfs/dbraw/zinc/36/05/69/520360569.db2.gz UYBHOYJNGCCOAC-UHFFFAOYSA-N 0 0 429.542 3.163 10 0 IGAERN CCN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2cccc(Cl)c2)s1 ZINC000041085553 521400291 /nfs/dbraw/zinc/40/02/91/521400291.db2.gz GKLDLHPLIJRBJU-UHFFFAOYSA-N 0 0 426.907 3.248 10 0 IGAERN COC(=O)c1ccc(NC(=O)NCc2cc(=O)n3nc(-c4ccc(C)cc4)sc3n2)cc1 ZINC000041077107 522110415 /nfs/dbraw/zinc/11/04/15/522110415.db2.gz BNLTXBRGDLQHNN-UHFFFAOYSA-N 0 0 449.492 3.235 10 0 IGAERN COc1ccc(-c2cnc(C)o2)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000021033253 523146446 /nfs/dbraw/zinc/14/64/46/523146446.db2.gz QVATWYSPJJVRLV-UHFFFAOYSA-N 0 0 431.489 3.309 10 0 IGAERN COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3cc(C)ccc3C)[nH]c2=O)cc1 ZINC000022720570 523249880 /nfs/dbraw/zinc/24/98/80/523249880.db2.gz PTBVSFZGTCQLMU-UHFFFAOYSA-N 0 0 436.497 3.248 10 0 IGAERN COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3cc(C)cc(C)c3)[nH]c2=O)cc1 ZINC000022720564 523250112 /nfs/dbraw/zinc/25/01/12/523250112.db2.gz UNLPHGGAVAYVGO-UHFFFAOYSA-N 0 0 436.497 3.248 10 0 IGAERN CCc1ccc(NC(=O)CSc2nnc3[nH]c(=O)c(-c4ccc(OC)cc4)nn32)cc1 ZINC000022720579 523975603 /nfs/dbraw/zinc/97/56/03/523975603.db2.gz SZVJTINZKDLABH-UHFFFAOYSA-N 0 0 436.497 3.194 10 0 IGAERN Cc1cccc(NC(=O)CNC(=O)CN(Cc2ccccc2)C(=O)Cc2ccc(F)cc2)c1 ZINC000035351094 524597767 /nfs/dbraw/zinc/59/77/67/524597767.db2.gz BMRYIZVFBNQNHD-UHFFFAOYSA-N 0 0 447.510 3.460 10 0 IGAERN COc1ccc([C@@]2(CC(=O)N(C)CC34CC5CC(CC(C5)C3)C4)CC(=O)N(C)C2=O)cc1 ZINC000012184375 525285087 /nfs/dbraw/zinc/28/50/87/525285087.db2.gz VMBRNELKGOFNQC-BUSSHWHTSA-N 0 0 438.568 3.387 10 0 IGAERN Cc1ccc2c(c1)N(S(=O)(=O)c1nnc(NC(=O)c3ccccc3F)s1)[C@H](C)C2 ZINC000041085437 526169799 /nfs/dbraw/zinc/16/97/99/526169799.db2.gz UOESCDHOJHODKZ-GFCCVEGCSA-N 0 0 432.502 3.378 10 0 IGAERN Cc1nonc1CN(C)C(=O)[C@@H]1CC12CCN(C(=O)c1ccc(OC(C)C)cc1)CC2 ZINC000012512946 526701633 /nfs/dbraw/zinc/70/16/33/526701633.db2.gz DFIVJDXUPMKSGF-IBGZPJMESA-N 0 0 426.517 3.066 10 0 IGAERN Cc1oc(-c2cccc(NC(=O)CCc3cccnc3)c2)nc1CNC(=O)[C@H]1CCCO1 ZINC000012097252 526735417 /nfs/dbraw/zinc/73/54/17/526735417.db2.gz CDJMOTKMLXBLEI-OAQYLSRUSA-N 0 0 434.496 3.412 10 0 IGAERN Cc1nc(N2CCC[C@@H]2C(=O)NCCC2=CCCCC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000012203764 526965965 /nfs/dbraw/zinc/96/59/65/526965965.db2.gz AYJUBKIKBFTEKC-OAQYLSRUSA-N 0 0 442.585 3.317 10 0 IGAERN Cc1nc2c(cc(-c3ccccc3)nc2C(=O)NC2CCCC2)n1[C@H]1CCS(=O)(=O)C1 ZINC000035683012 527096592 /nfs/dbraw/zinc/09/65/92/527096592.db2.gz LPNBVKYMKWEODZ-SFHVURJKSA-N 0 0 438.553 3.439 10 0 IGAERN Cc1nccn1-c1cc(CNC(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)ccn1 ZINC000032931311 527368822 /nfs/dbraw/zinc/36/88/22/527368822.db2.gz CKXARVOETVXHJH-INIZCTEOSA-N 0 0 443.429 3.264 10 0 IGAERN CC(=O)N1CCc2cc(N3C[C@@H](C(=O)Nc4ccccc4OC(F)(F)F)CC3=O)ccc21 ZINC000065195235 556415615 /nfs/dbraw/zinc/41/56/15/556415615.db2.gz HEGRMONHBZRRAL-HNNXBMFYSA-N 0 0 447.413 3.486 10 0 IGAERN Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN(CCO)[C@@H]1CCS(=O)(=O)C1 ZINC000019794511 556915901 /nfs/dbraw/zinc/91/59/01/556915901.db2.gz LZURKBWMMPQTHC-LJQANCHMSA-N 0 0 442.537 3.424 10 0 IGAERN O=C(CCCn1c(=O)c2cccn2c2ccc(Br)cc21)NC[C@@H]1CCCO1 ZINC000033332022 557116655 /nfs/dbraw/zinc/11/66/55/557116655.db2.gz SQVOYMYDFRDVCP-HNNXBMFYSA-N 0 0 432.318 3.092 10 0 IGAERN CCC(=O)N(Cc1ccco1)Cc1nc(COC)c(Cc2cccc(OC)c2)c(=O)[nH]1 ZINC000096317816 557451582 /nfs/dbraw/zinc/45/15/82/557451582.db2.gz IXODHPPSKVDFIH-UHFFFAOYSA-N 0 0 425.485 3.048 10 0 IGAERN O=C(NC1CCCC1)[C@H](c1ccncc1)N(Cc1cccs1)C(=O)c1csnn1 ZINC000000800354 562919187 /nfs/dbraw/zinc/91/91/87/562919187.db2.gz DRGFPVYMKROMPL-SFHVURJKSA-N 0 0 427.555 3.437 10 0 aggregator IGAERN COc1ccc2c(c1)C[C@@H](c1nc3ccc(-c4cn[nH]c4)cc3c(N(C)CCO)n1)CO2 ZINC000066099987 563158209 /nfs/dbraw/zinc/15/82/09/563158209.db2.gz GUPQPEYJXDUSJM-QGZVFWFLSA-N 0 0 431.496 3.176 10 0 IGAERN COCCNC(=O)[C@@]1(C)Cn2nc(-c3cccs3)cc2C(=O)N1c1ccc(C)cc1C ZINC000064816345 568965092 /nfs/dbraw/zinc/96/50/92/568965092.db2.gz INERVGUJBDLATM-HSZRJFAPSA-N 0 0 438.553 3.410 10 0 IGAERN Cc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C[C@H](O)COC(C)(C)C)CC2)n1 ZINC000036340180 569078774 /nfs/dbraw/zinc/07/87/74/569078774.db2.gz DTKFFEYICDVVRR-NRFANRHFSA-N 0 0 430.568 3.121 10 0 IGAERN CN(c1nc2c(c(N3CCOCC3)n1)CN(C(=O)CC(C)(C)C)CC2)C1CCCCC1 ZINC000037580194 569586888 /nfs/dbraw/zinc/58/68/88/569586888.db2.gz MTJFZHAWVPQIQZ-UHFFFAOYSA-N 0 0 429.609 3.403 10 0 IGAERN CCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCOCC3)cc21 ZINC000009118979 132304643 /nfs/dbraw/zinc/30/46/43/132304643.db2.gz PXQCBCSWTLAPAV-UHFFFAOYSA-N 0 0 430.501 3.220 10 0 IGAERN CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(Cl)cc2)CCO3)CC1 ZINC000020774355 519588896 /nfs/dbraw/zinc/58/88/96/519588896.db2.gz RJRBXCXIQIHXFQ-UHFFFAOYSA-N 0 0 427.932 3.039 10 0 IGAERN CC(C)NC(=O)CCn1c2nnc(SCc3cccc(F)c3)n2c2ccccc2c1=O ZINC000033291991 519704542 /nfs/dbraw/zinc/70/45/42/519704542.db2.gz ABEGOCNAUBELDX-UHFFFAOYSA-N 0 0 439.516 3.390 10 0 IGAERN CCOC(=O)c1[nH]c(C)c(C(=O)CN(C[C@H]2CCCO2)C(=O)c2ccc(F)cc2)c1C ZINC000035989708 521360478 /nfs/dbraw/zinc/36/04/78/521360478.db2.gz YHYRMFDUDIRZMK-GOSISDBHSA-N 0 0 430.476 3.451 10 0 IGAERN CCOC(=O)c1sc(NC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c(C(=O)OCC)c1C ZINC000034965818 521614456 /nfs/dbraw/zinc/61/44/56/521614456.db2.gz IHUCXLVEZQFGMS-LEWJYISDSA-N 0 0 437.514 3.470 10 0 IGAERN CCCn1c2nnc(SCC(=O)Nc3ccc(OC)cc3)n2c2ccc(F)cc2c1=O ZINC000033255078 521641295 /nfs/dbraw/zinc/64/12/95/521641295.db2.gz YQXHVYRMOPMVJU-UHFFFAOYSA-N 0 0 441.488 3.333 10 0 IGAERN COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)Cn2nc3ccccc3n2)cc1 ZINC000012836562 523352533 /nfs/dbraw/zinc/35/25/33/523352533.db2.gz AGJZXCMVLXIEPP-NRFANRHFSA-N 0 0 430.512 3.456 10 0 IGAERN COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)CSc2nnc(C)o2)cc1 ZINC000012112222 523353800 /nfs/dbraw/zinc/35/38/00/523353800.db2.gz DPLHKCQTZRSDNZ-KRWDZBQOSA-N 0 0 427.530 3.494 10 0 IGAERN CN1CCN(C(=O)[C@H]2CN(C(=O)NC(C)(C)C)C[C@H]2c2cccc(C(F)(F)F)c2)CC1 ZINC000036042426 523881437 /nfs/dbraw/zinc/88/14/37/523881437.db2.gz MEHYFGVAQSJJNB-ROUUACIJSA-N 0 0 440.510 3.003 10 0 IGAERN COc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2c3cc(C)ccc3C[C@H]2C)s1 ZINC000041085443 524360338 /nfs/dbraw/zinc/36/03/38/524360338.db2.gz DHCRNCQGUMYVHK-CYBMUJFWSA-N 0 0 444.538 3.247 10 0 IGAERN Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2cc(C(F)(F)F)ccc2F)cc1 ZINC000020905971 524461002 /nfs/dbraw/zinc/46/10/02/524461002.db2.gz PMRGSMXOHLJZQO-LJQANCHMSA-N 0 0 437.437 3.160 10 0 IGAERN C[C@H]1CN(C(=O)c2cc3ccsc3n2CCCc2ccccc2)CCN1S(C)(=O)=O ZINC000035844528 524527545 /nfs/dbraw/zinc/52/75/45/524527545.db2.gz FAFINPYFSKQXKP-KRWDZBQOSA-N 0 0 445.610 3.442 10 0 IGAERN Cc1ccccc1C(=O)Nc1cccc(C(=O)N2CCC[C@@H](C(=O)NC[C@H]3CCCO3)C2)c1 ZINC000021709526 525064581 /nfs/dbraw/zinc/06/45/81/525064581.db2.gz BFAPKNHOKJMXGF-IFMALSPDSA-N 0 0 449.551 3.395 10 0 IGAERN COc1ccc([C@H]2C[C@H](C(=O)NCc3ccco3)CN(C(=O)NC(C)C)C2)cc1OC ZINC000034710643 525425952 /nfs/dbraw/zinc/42/59/52/525425952.db2.gz GHPMARUBRSYRBV-ROUUACIJSA-N 0 0 429.517 3.137 10 0 IGAERN COc1cccc(CCNC(=O)c2cn(CC3CCCCC3)cc(C(=O)N(C)C)c2=O)c1 ZINC000014965390 525900543 /nfs/dbraw/zinc/90/05/43/525900543.db2.gz TVXYCQOXGJSGLU-UHFFFAOYSA-N 0 0 439.556 3.112 10 0 IGAERN Cc1nc(CN(C)C(=O)C[C@]2(c3ccccc3)CC(=O)N(Cc3ccncc3)C2=O)cs1 ZINC000011913250 526832873 /nfs/dbraw/zinc/83/28/73/526832873.db2.gz NUGISLPVAROOLO-XMMPIXPASA-N 0 0 448.548 3.092 10 0 IGAERN O=C(c1cccs1)N1CCO[C@@H](CN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000034667038 555791447 /nfs/dbraw/zinc/79/14/47/555791447.db2.gz SRXKTIICXRCOGE-SFHVURJKSA-N 0 0 439.503 3.430 10 0 IGAERN O=C([C@H]1CCN(c2ccc(Br)cc2)C1=O)N1CCN(Cc2ccccc2)CC1 ZINC000034678855 555798158 /nfs/dbraw/zinc/79/81/58/555798158.db2.gz SLEFHJIJCSEHSV-HXUWFJFHSA-N 0 0 442.357 3.146 10 0 IGAERN O=C(Nc1ccc(F)c(F)c1)c1ccc(CN2CCN(C3CCCC3)C(=O)C2=O)cc1 ZINC000065130035 556375502 /nfs/dbraw/zinc/37/55/02/556375502.db2.gz DPRQLTWMAQNMQL-UHFFFAOYSA-N 0 0 427.451 3.331 10 0 IGAERN CC(C)C(=O)[C@](O)(C(=O)Nc1ccccc1)[C@](O)(C(=O)c1ccc(F)cc1)c1ccccc1 ZINC000077291918 556733993 /nfs/dbraw/zinc/73/39/93/556733993.db2.gz KNFWPOXFDYWKMV-FTJBHMTQSA-N 0 0 449.478 3.491 10 0 in-vitro IGAERN CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCc3ccccc3Cl)c(O)c2c1 ZINC000004654443 556855356 /nfs/dbraw/zinc/85/53/56/556855356.db2.gz IIVQHEPFEBPBHN-UHFFFAOYSA-N 0 0 447.944 3.142 10 0 IGAERN O=C(NCCc1ccc(Cl)cc1)[C@H]1[C@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 ZINC000020113373 556986894 /nfs/dbraw/zinc/98/68/94/556986894.db2.gz ABBLXNGHYPDSHT-VQQMMKBISA-N 0 0 428.941 3.042 10 0 IGAERN O=C(CSc1nc2n[nH]cc2c(=O)n1-c1cccc2ccccc21)NCc1ccco1 ZINC000000756837 557170286 /nfs/dbraw/zinc/17/02/86/557170286.db2.gz DXZDLSWNECMPJR-UHFFFAOYSA-N 0 0 431.477 3.264 10 0 IGAERN CC(=O)Nc1ccc(CN2CCc3c(c(C(=O)N4CCc5ccccc5C4)nn3C)C2)s1 ZINC000014740939 557178212 /nfs/dbraw/zinc/17/82/12/557178212.db2.gz BOXMKTGFXMSJOH-UHFFFAOYSA-N 0 0 449.580 3.197 10 0 IGAERN CC(C)CC(=O)N1CCc2c(c(C(=O)NCc3ccccn3)nn2CCc2ccccc2)C1 ZINC000014538951 557340592 /nfs/dbraw/zinc/34/05/92/557340592.db2.gz KJGVPWHBNJHNKV-UHFFFAOYSA-N 0 0 445.567 3.382 10 0 IGAERN COc1ccc2nc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)sc2c1 ZINC000002467719 562928104 /nfs/dbraw/zinc/92/81/04/562928104.db2.gz UTGCUUGQSWETEA-GFCCVEGCSA-N 0 0 437.568 3.406 10 0 IGAERN COc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCCc2ccccc2)c2ccco2)cc1 ZINC000002938541 562930898 /nfs/dbraw/zinc/93/08/98/562930898.db2.gz GTWIITVCPLFVKC-FQEVSTJZSA-N 0 0 428.510 3.057 10 0 IGAERN COc1c(N2CC[C@@H](C(C)(C)[NH3+])C2)c(F)cc2c(=O)c3c([O-])nsc3n(C3CC3)c21 ZINC000034894595 563088535 /nfs/dbraw/zinc/08/85/35/563088535.db2.gz CECJUHKZSOSOJJ-SNVBAGLBSA-N 0 0 432.521 3.363 10 0 in-vivo IGAERN CC1(C)S[C@H]2N(C(=O)C2(Br)Br)[C@H]1C(=O)OCc1ccccc1 ZINC000039346087 563099172 /nfs/dbraw/zinc/09/91/72/563099172.db2.gz PZYIIILCMXXPMN-GXFFZTMASA-N 0 0 449.164 3.278 10 0 IGAERN COc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCN(Cc3ccncc3)CC2)cc1 ZINC000022928634 568612969 /nfs/dbraw/zinc/61/29/69/568612969.db2.gz CCHUHWPJYHELNV-QHCPKHFHSA-N 0 0 433.560 3.099 10 0 IGAERN COc1ccc(-c2cnc3ncnn3c2N2CCN(Cc3ccc(F)cc3)CC2)cc1OC ZINC000025142660 568640135 /nfs/dbraw/zinc/64/01/35/568640135.db2.gz KSMWEJFBUIWKHU-UHFFFAOYSA-N 0 0 448.502 3.270 10 0 IGAERN COc1ccc(-n2nc(N3CCC(C(=O)N[C@@H](C)c4ccccc4)CC3)ccc2=O)cc1 ZINC000064927153 568986879 /nfs/dbraw/zinc/98/68/79/568986879.db2.gz UUFFTVVRNLMCMH-SFHVURJKSA-N 0 0 432.524 3.335 10 0 IGAERN O=C([O-])c1cc(NC(=O)c2ccc(F)cc2)cnc1N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000064978925 569078015 /nfs/dbraw/zinc/07/80/15/569078015.db2.gz SCNOJJOAQOPEOS-INIZCTEOSA-N 0 0 426.492 3.483 10 0 IGAERN O=C([O-])c1cc(NC(=O)c2ccc(F)cc2)cnc1N1CCC[C@H](C[NH+]2CCCC2)C1 ZINC000064978924 569078099 /nfs/dbraw/zinc/07/80/99/569078099.db2.gz SCNOJJOAQOPEOS-MRXNPFEDSA-N 0 0 426.492 3.483 10 0 IGAERN CC[C@@H]1S[C@@H](c2cccc(F)c2)N(CCN2CCN(C(=O)c3ccco3)CC2)C1=O ZINC000096279367 569389310 /nfs/dbraw/zinc/38/93/10/569389310.db2.gz OXPLTMXUVVKMIJ-UGKGYDQZSA-N 0 0 431.533 3.229 10 0 IGAERN Cc1ccccc1C(=O)N[C@@H](C(=O)N[C@H](C)C(C)C)C1CCN(C(=O)NC(C)(C)C)CC1 ZINC000036214193 569586827 /nfs/dbraw/zinc/58/68/27/569586827.db2.gz UZTUJJBGEDLMBX-WIYYLYMNSA-N 0 0 444.620 3.474 10 0 IGAERN Cc1ccccc1-n1c([C@H](C)Nc2nc(N)nc3nc[nH]c32)nc2cccc(C)c2c1=O ZINC000038449853 569586880 /nfs/dbraw/zinc/58/68/80/569586880.db2.gz PUYVJBBSBPUKBT-AWEZNQCLSA-N 0 0 426.484 3.424 10 0 IGAERN C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(F)(F)F)C[C@@H](C)[NH2+]1 ZINC000027524870 132226051 /nfs/dbraw/zinc/22/60/51/132226051.db2.gz PMDYOPDUZHOKIT-NXEZZACHSA-N 0 0 427.398 3.379 10 0 IGAERN CC(=O)[C@@H]1[C@@H](c2ccc(OCc3ccccc3F)cc2)NC(=O)N[C@]1(O)C(F)(F)F ZINC000035025965 518209394 /nfs/dbraw/zinc/20/93/94/518209394.db2.gz ZJGTYTJHNUYLEZ-ZHALLVOQSA-N 0 0 426.366 3.215 10 0 IGAERN CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc4cc(C)ccc4[nH]2)CCO3)CC1 ZINC000020917569 519587680 /nfs/dbraw/zinc/58/76/80/519587680.db2.gz ARXDUPNFQWZDDH-UHFFFAOYSA-N 0 0 446.551 3.175 10 0 IGAERN CC(=O)Nc1ccc(N2CCN(C(=O)C3CCCC3)CC2)c(C(=O)N2CCCCC2)c1 ZINC000036019395 519721266 /nfs/dbraw/zinc/72/12/66/519721266.db2.gz WFIMVNDNJBIXIU-UHFFFAOYSA-N 0 0 426.561 3.110 10 0 IGAERN CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N[C@H](c2ccccn2)C(F)(F)F)c1=O ZINC000015006536 519742433 /nfs/dbraw/zinc/74/24/33/519742433.db2.gz KPLZFIIVLDEYIV-GOSISDBHSA-N 0 0 438.450 3.243 10 0 IGAERN CCCCS(=O)(=O)N(CCOC)CC(=O)N(Cc1cccs1)Cc1ccccc1 ZINC000035805338 520924370 /nfs/dbraw/zinc/92/43/70/520924370.db2.gz GKJBMVZIIVHJKQ-UHFFFAOYSA-N 0 0 438.615 3.355 10 0 IGAERN C=C1C(N2CCC(C(=O)N3CCC(C)CC3)CC2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000021913700 523872303 /nfs/dbraw/zinc/87/23/03/523872303.db2.gz ZMJITTNUSWOWJY-UHFFFAOYSA-N 0 0 445.585 3.139 10 0 IGAERN Cc1ccc(Cn2c(=O)c(N3CCC[C@H](C(=O)NC4CCCC4)C3)nc3cccnc32)cc1 ZINC000033259647 524762992 /nfs/dbraw/zinc/76/29/92/524762992.db2.gz RTVSSKDHWOUPJP-FQEVSTJZSA-N 0 0 445.567 3.423 10 0 IGAERN C[C@H]1Oc2ccccc2N(CC(=O)Nc2nnc(Cc3cn(C)c4ccccc34)s2)C1=O ZINC000021886042 525067146 /nfs/dbraw/zinc/06/71/46/525067146.db2.gz HIEMMUJYLWEIEM-CQSZACIVSA-N 0 0 447.520 3.373 10 0 IGAERN Cc1ccccc1OCC(=O)Nc1ccccc1OCc1cc(=O)n2c(ncn2C(C)C)n1 ZINC000041077162 525281403 /nfs/dbraw/zinc/28/14/03/525281403.db2.gz MNTHHDNEOKYAEP-UHFFFAOYSA-N 0 0 447.495 3.377 10 0 IGAERN CCc1nc([C@H](C)CC)nc(N2CCN(S(C)(=O)=O)CC2)c1Cc1ccc(F)cc1 ZINC000096316949 557198825 /nfs/dbraw/zinc/19/88/25/557198825.db2.gz NYRPXZMVSRVCRH-MRXNPFEDSA-N 0 0 434.581 3.364 10 0 IGAERN COc1cc2nc(N3CCC(C(=O)N4CCCCCCC4)CC3)nc(N)c2cc1OC ZINC000005141189 562943804 /nfs/dbraw/zinc/94/38/04/562943804.db2.gz FAMYLEXGQNZAMZ-UHFFFAOYSA-N 0 0 427.549 3.238 10 0 IGAERN CCOC(=O)c1ccc(S(=O)(=O)n2c(CN3CCCCC3)nc3ccccc32)cc1 ZINC000006530443 562947115 /nfs/dbraw/zinc/94/71/15/562947115.db2.gz KURDVQDHYKTQIA-UHFFFAOYSA-N 0 0 427.526 3.436 10 0 IGAERN O=C(Nc1ccc(C(=O)NCCN2CCOCC2)cc1)Nc1ccc(C(F)(F)F)cc1 ZINC000043193894 563119283 /nfs/dbraw/zinc/11/92/83/563119283.db2.gz MSZHKIPFHPJFGM-UHFFFAOYSA-N 0 0 436.434 3.411 10 0 IGAERN Cc1nc(SCc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)nc(N2CCOCC2)c1C ZINC000036064076 568944900 /nfs/dbraw/zinc/94/49/00/568944900.db2.gz ALQHPCNBVBSVPL-FQEVSTJZSA-N 0 0 442.585 3.131 10 0 IGAERN CCC[C@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[nH]1 ZINC000036206932 568972785 /nfs/dbraw/zinc/97/27/85/568972785.db2.gz NFLXGNOVJKQLKB-INIZCTEOSA-N 0 0 429.542 3.243 10 0 IGAERN NC(=O)[C@H]1[C@H](c2cccc(NC(=O)Cc3ccccc3)c2)OC(=O)N1Cc1ccccc1 ZINC000036245786 568981504 /nfs/dbraw/zinc/98/15/04/568981504.db2.gz OQDLZQDFAZJGRY-PKTZIBPZSA-N 0 0 429.476 3.415 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CC(C)c1cc(C(=O)N2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)no1 ZINC000012439957 519831525 /nfs/dbraw/zinc/83/15/25/519831525.db2.gz QBCBRBWLHLFTMK-LJQANCHMSA-N 0 0 439.560 3.174 10 0 IGAERN CCN(CC)C(=O)CCN(C[C@@H]1CCCO1)C(=O)c1cc(-c2ccc(OC)cc2)on1 ZINC000036001402 520467015 /nfs/dbraw/zinc/46/70/15/520467015.db2.gz ZMNCYUGNUVMVGN-IBGZPJMESA-N 0 0 429.517 3.230 10 0 IGAERN COc1cc(-c2nc3ccccc3c(=O)n2CC(=O)N2CCCCC2)cc(OC)c1OC ZINC000033885421 521906876 /nfs/dbraw/zinc/90/68/76/521906876.db2.gz RBRISVUYLGHFER-UHFFFAOYSA-N 0 0 437.496 3.102 10 0 IGAERN COC(=O)c1ccc(C(=O)N2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)cc1 ZINC000012282726 521949905 /nfs/dbraw/zinc/94/99/05/521949905.db2.gz KJGSBCZUUYXAIG-UHFFFAOYSA-N 0 0 434.414 3.367 10 0 IGAERN COc1cc(CNC(=O)C2(C)CCN(C(=O)COc3ccc(F)cc3)CC2)cc(OC)c1 ZINC000035422785 522409082 /nfs/dbraw/zinc/40/90/82/522409082.db2.gz HVQWHLLBLKFEMM-UHFFFAOYSA-N 0 0 444.503 3.167 10 0 IGAERN COCCN(CCC(=O)NC[C@H]1CCCO1)C(=O)c1cc(-c2c(C)cc(C)cc2C)on1 ZINC000036015693 523692218 /nfs/dbraw/zinc/69/22/18/523692218.db2.gz SQQWVRCFXCQWOQ-LJQANCHMSA-N 0 0 443.544 3.041 10 0 IGAERN CN1CCN(C(=O)[C@@H]2CN(C(=O)NC(C)(C)C)C[C@@H]2c2cccc(C(F)(F)F)c2)CC1 ZINC000036042423 523878733 /nfs/dbraw/zinc/87/87/33/523878733.db2.gz MEHYFGVAQSJJNB-QZTJIDSGSA-N 0 0 440.510 3.003 10 0 IGAERN COc1ccc(CN2CCN(C(=O)c3ccc(Cn4nc(C)cc4C)cc3)CCC2=O)cc1 ZINC000014992318 524031037 /nfs/dbraw/zinc/03/10/37/524031037.db2.gz GZDJWPIJCFZTDF-UHFFFAOYSA-N 0 0 446.551 3.432 10 0 IGAERN Cc1ccc2c(c1)N(S(=O)(=O)c1nnc(NC(=O)c3ccc(F)cc3)s1)[C@H](C)C2 ZINC000041085433 526170804 /nfs/dbraw/zinc/17/08/04/526170804.db2.gz PNYPMGPXYOIEGH-GFCCVEGCSA-N 0 0 432.502 3.378 10 0 IGAERN O=C(CCn1cnc2ccccc2c1=O)N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F ZINC000012373495 526684055 /nfs/dbraw/zinc/68/40/55/526684055.db2.gz QJZGCSYEENLDPV-HXUWFJFHSA-N 0 0 449.461 3.444 10 0 IGAERN O=C(c1ccc(F)cc1F)N1CCC[C@@H]1COc1ccc(C(=O)N2CCOCC2)cc1 ZINC000033310621 526694312 /nfs/dbraw/zinc/69/43/12/526694312.db2.gz NEOOOMWWYHFHRK-GOSISDBHSA-N 0 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Cc1cc(C)c(S(=O)(=O)NCc2cc(=O)n3nc(-c4ccccc4)sc3n2)cc1C ZINC000032996246 556611429 /nfs/dbraw/zinc/61/14/29/556611429.db2.gz AFQBPGPEKIXHAR-UHFFFAOYSA-N 0 0 440.550 3.222 10 0 IGAERN COc1c2c(c(C)c3c1C[C@H]1[C@@](C)(C[C@H](O)[C@H]4[C@]1(C)CCC(=O)OC4(C)C)O3)COC2=O ZINC000247939571 556648475 /nfs/dbraw/zinc/64/84/75/556648475.db2.gz GBKCPBPYMRGRKL-WIHHIMQLSA-N 0 0 444.524 3.487 10 0 IGAERN CCCc1nn(C)c2c1nc(-c1cc(C(=O)CN3CCCCC3)ccc1OCC)[nH]c2=O ZINC000044136607 556666166 /nfs/dbraw/zinc/66/61/66/556666166.db2.gz SOYQUYOYQKGWNR-UHFFFAOYSA-N 0 0 437.544 3.343 10 0 in-vitro IGAERN CC(C)C(=O)[C@@](O)(C(=O)Nc1ccccc1)[C@](O)(C(=O)c1ccc(F)cc1)c1ccccc1 ZINC000077291916 556734077 /nfs/dbraw/zinc/73/40/77/556734077.db2.gz KNFWPOXFDYWKMV-CLJLJLNGSA-N 0 0 449.478 3.491 10 0 in-vitro IGAERN CCc1nn(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c2cc3c(cccc3OC)n21 ZINC000008604979 562956492 /nfs/dbraw/zinc/95/64/92/562956492.db2.gz YCJFLZQFVRLMKC-UHFFFAOYSA-N 0 0 438.915 3.233 10 0 IGAERN COc1ccc(S(=O)(=O)NCc2nc3c(C)cccc3c(N3CCCC3)n2)cc1OC ZINC000012132453 562980848 /nfs/dbraw/zinc/98/08/48/562980848.db2.gz UQXAKPDARXTISR-UHFFFAOYSA-N 0 0 442.541 3.034 10 0 IGAERN CCOc1ccccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccco1 ZINC000013528041 562991905 /nfs/dbraw/zinc/99/19/05/562991905.db2.gz VRNUMGSQRRHRGK-LJQANCHMSA-N 0 0 436.464 3.201 10 0 IGAERN [NH3+][C@]1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000013883809 563013676 /nfs/dbraw/zinc/01/36/76/563013676.db2.gz DUUWOAOVRDJMNY-HSZRJFAPSA-N 0 0 425.435 3.377 10 0 IGAERN COc1ccccc1C(=O)NCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000021870652 563025316 /nfs/dbraw/zinc/02/53/16/563025316.db2.gz GGPSBUOOVZVUIN-UHFFFAOYSA-N 0 0 435.446 3.183 10 0 IGAERN CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12 ZINC000026500076 563032727 /nfs/dbraw/zinc/03/27/27/563032727.db2.gz VPOBJMVQYLVDFZ-SFHVURJKSA-N 0 0 443.297 3.404 10 0 IGAERN CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2 ZINC000031108382 563083122 /nfs/dbraw/zinc/08/31/22/563083122.db2.gz NARMKXDTFISCEP-NAYCOAGZSA-N 0 0 430.614 3.484 10 0 IGAERN CC1([C@@]2(O)CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56CC5(CC[C@]6(C)[C@H]4CC[C@@]32C)OCCO5)OCCO1 ZINC000077292109 568785068 /nfs/dbraw/zinc/78/50/68/568785068.db2.gz DJFFGYOVKDHICP-VCACCMGRSA-N 0 0 434.573 3.398 10 0 in-vitro IGAERN CC(C)(C)OC(=O)N1CCc2nnc([C@@H]3CCN(C(=O)OCc4ccccc4)C3)n2CC1 ZINC000575444728 568884568 /nfs/dbraw/zinc/88/45/68/568884568.db2.gz FUMDYUIIMOCRAG-GOSISDBHSA-N 0 0 441.532 3.197 10 0 IGAERN COc1ccc(NC(=O)N2CCc3nc(Cc4ccc(F)cc4)[nH]c(=O)c3C2)c(OC)c1 ZINC000016531315 568920637 /nfs/dbraw/zinc/92/06/37/568920637.db2.gz NOPUCDIVOYKRPT-UHFFFAOYSA-N 0 0 438.459 3.107 10 0 IGAERN CC[C@@H](C)NC(=O)[C@H](NC(=O)c1cccc(OC)c1)C1CCN(C(=O)C2CCCC2)CC1 ZINC000036211125 568977146 /nfs/dbraw/zinc/97/71/46/568977146.db2.gz XBEQIEJDKOATNK-VGOFRKELSA-N 0 0 443.588 3.137 10 0 IGAERN CCN(CC)C(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)cc1 ZINC000065138523 569110686 /nfs/dbraw/zinc/11/06/86/569110686.db2.gz BKYVSVUZJIRNQF-UHFFFAOYSA-N 0 0 446.617 3.451 10 0 IGAERN CCC(=O)Nc1ccc2c(c1)CN(C(=O)Cc1ccc(C)cc1)[C@H](C(=O)N1CCCC1)C2 ZINC000065166932 569112568 /nfs/dbraw/zinc/11/25/68/569112568.db2.gz TZIHTOVJNAWXLK-QHCPKHFHSA-N 0 0 433.552 3.462 10 0 IGAERN CC(=O)N1CCc2cc(N3C[C@@H](C(=O)NCc4ccc(C(F)(F)F)cc4)CC3=O)ccc21 ZINC000065195233 569115298 /nfs/dbraw/zinc/11/52/98/569115298.db2.gz QCUOUBCVWUUJGU-KRWDZBQOSA-N 0 0 445.441 3.284 10 0 IGAERN CCc1nn2c(nc(COc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2=O)s1 ZINC000009858732 569571704 /nfs/dbraw/zinc/57/17/04/569571704.db2.gz QSCOYGMKAXXABN-UHFFFAOYSA-N 0 0 442.522 3.093 10 0 IGAERN Nc1c(C(=O)NCCc2ccc(Cl)cc2)nnn1Cc1ccc(Br)cc1 ZINC000009938908 569573849 /nfs/dbraw/zinc/57/38/49/569573849.db2.gz SLUVBOUATCBNJK-UHFFFAOYSA-N 0 0 434.725 3.297 10 0 IGAERN Cc1ccccc1C(=O)N[C@@H](C(=O)N[C@@H](C)C(C)C)C1CCN(C(=O)NC(C)(C)C)CC1 ZINC000036214186 569586847 /nfs/dbraw/zinc/58/68/47/569586847.db2.gz UZTUJJBGEDLMBX-GHTZIAJQSA-N 0 0 444.620 3.474 10 0 IGAERN CS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(N)=O)CC1)c1ccccc1S2 ZINC000000537996 132227585 /nfs/dbraw/zinc/22/75/85/132227585.db2.gz BQDBKDMTIJBJLA-UHFFFAOYSA-N 0 0 445.610 3.280 10 0 in-man IGAERN CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)c2nc4ncccn4n2)C3)c1 ZINC000012025843 518340239 /nfs/dbraw/zinc/34/02/39/518340239.db2.gz GBZTXMFKVLIEAG-KRWDZBQOSA-N 0 0 445.454 3.175 10 0 IGAERN CC(=O)Nc1ccc(CN2CCC[C@H]2c2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1 ZINC000035424633 519716573 /nfs/dbraw/zinc/71/65/73/519716573.db2.gz KDONMGGUFDYAFY-NRFANRHFSA-N 0 0 448.527 3.264 10 0 IGAERN CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@H](C)c2nc3ccccc3[nH]2)c1=O ZINC000012242559 519901888 /nfs/dbraw/zinc/90/18/88/519901888.db2.gz NUONOMPDZAGDOL-MRXNPFEDSA-N 0 0 443.507 3.014 10 0 IGAERN CC1CCN(c2ncc3c(n2)CC[C@@H](C(=O)Nc2ccc(N4CCOCC4)cc2)C3)CC1 ZINC000065289527 521051024 /nfs/dbraw/zinc/05/10/24/521051024.db2.gz UHQRQEOQUDCWTO-LJQANCHMSA-N 0 0 435.572 3.293 10 0 IGAERN COC(=O)CCCC(=O)NCCN1Cc2ccccc2O[C@@H](c2ccccc2OC)C1 ZINC000015000698 522960735 /nfs/dbraw/zinc/96/07/35/522960735.db2.gz QOUNDJVONLQQFK-JOCHJYFZSA-N 0 0 426.513 3.090 10 0 IGAERN COCCCNC(=O)Cn1cc(C=C2NC(=S)N(c3ccccc3)C2=O)c2ccccc21 ZINC000035229403 523331312 /nfs/dbraw/zinc/33/13/12/523331312.db2.gz UHHUTVSDVFGZNY-XSFVSMFZSA-N 0 0 448.548 3.468 10 0 IGAERN CCc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)c2csnn2)cc1 ZINC000035313138 524019480 /nfs/dbraw/zinc/01/94/80/524019480.db2.gz LBNOOFYYEWBWDZ-HKUYNNGSSA-N 0 0 430.574 3.378 10 0 IGAERN Cc1cccc(N[C@@]2(O)CSc3nnc(Cc4ccc(C(C)C)cc4)c(=O)n3N2)c1C ZINC000035682821 524697005 /nfs/dbraw/zinc/69/70/05/524697005.db2.gz PWZWPALFSWZEHH-QHCPKHFHSA-N 0 0 437.569 3.377 10 0 IGAERN C[C@@H]1CN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CC3CCCCC3)C2=O)C[C@H](C)O1 ZINC000012097135 524793316 /nfs/dbraw/zinc/79/33/16/524793316.db2.gz SATFHHMHZFYXJY-HHJKRLRDSA-N 0 0 426.557 3.290 10 0 IGAERN Cc1ccccc1C(=O)Nc1cccc(C(=O)N2CCC[C@H](C(=O)NC[C@H]3CCCO3)C2)c1 ZINC000021709531 525062973 /nfs/dbraw/zinc/06/29/73/525062973.db2.gz BFAPKNHOKJMXGF-RBBKRZOGSA-N 0 0 449.551 3.395 10 0 IGAERN Cc1ccccc1C(=O)Nc1cccc(C(=O)N2CCC[C@@H](C(=O)NC[C@@H]3CCCO3)C2)c1 ZINC000021709517 525063618 /nfs/dbraw/zinc/06/36/18/525063618.db2.gz BFAPKNHOKJMXGF-IRLDBZIGSA-N 0 0 449.551 3.395 10 0 IGAERN Cc1c(C(=O)NCCCN2CCOCC2)oc2ccc3c(c12)C(=O)CC1(CCCC1)O3 ZINC000020464772 525609718 /nfs/dbraw/zinc/60/97/18/525609718.db2.gz LYVALIFVVAKNOG-UHFFFAOYSA-N 0 0 426.513 3.471 10 0 IGAERN COc1cccc(C(=O)N2C[C@H](C(=O)NCC(C)C)[C@@H](c3cc(OC)ccc3OC)C2)c1 ZINC000036045273 525809474 /nfs/dbraw/zinc/80/94/74/525809474.db2.gz CEPCWXYEUDZFDU-YADHBBJMSA-N 0 0 440.540 3.340 10 0 IGAERN O=C(CN1c2ccccc2C(=O)N2CCCC[C@H]2C1=O)NCc1ccccc1C(F)(F)F ZINC000021708918 526826616 /nfs/dbraw/zinc/82/66/16/526826616.db2.gz CNLKTFDVZWRSDP-IBGZPJMESA-N 0 0 445.441 3.363 10 0 IGAERN O=S1(=O)CCN(CCc2ccccc2)c2c(OC[C@H]3CCCO3)nc(F)c(Cl)c21 ZINC000024614507 527307920 /nfs/dbraw/zinc/30/79/20/527307920.db2.gz PNFLWJMCUCGBRH-OAHLLOKOSA-N 0 0 440.924 3.268 10 0 IGAERN O=C([O-])C[NH+]1CCN(c2cc(-c3ccncc3)nc(-c3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000073685675 527611595 /nfs/dbraw/zinc/61/15/95/527611595.db2.gz QSGIKSASTXDZMH-UHFFFAOYSA-N 0 0 443.429 3.431 10 0 IGAERN Cc1oc(C2CCN(C(=O)CCCc3ccccc3)CC2)nc1C(=O)N1CCOCC1 ZINC000065232261 556447014 /nfs/dbraw/zinc/44/70/14/556447014.db2.gz BKSHYBZQRZPTHR-UHFFFAOYSA-N 0 0 425.529 3.184 10 0 IGAERN COc1c2c(c(C)c3c1C[C@H]1[C@@](C)(C[C@H](O)[C@H]4[C@@]1(C)CCC(=O)OC4(C)C)O3)COC2=O ZINC000247939578 556648509 /nfs/dbraw/zinc/64/85/09/556648509.db2.gz GBKCPBPYMRGRKL-YUHDUJNYSA-N 0 0 444.524 3.487 10 0 IGAERN CC(C)C(=O)[C@@](O)(C(=O)Nc1ccccc1)[C@@](O)(C(=O)c1ccc(F)cc1)c1ccccc1 ZINC000077291925 556734066 /nfs/dbraw/zinc/73/40/66/556734066.db2.gz KNFWPOXFDYWKMV-IZZNHLLZSA-N 0 0 449.478 3.491 10 0 in-vitro IGAERN CCN(CC)C(=O)[C@@H](NC(=O)c1ccc(F)cc1)C1CCN(C(=O)C2CCCC2)CC1 ZINC000036148128 556826462 /nfs/dbraw/zinc/82/64/62/556826462.db2.gz BTEVSBCLNAJLFT-NRFANRHFSA-N 0 0 431.552 3.221 10 0 IGAERN Cc1noc(C)c1S(=O)(=O)NCc1ccc2c(c1)N(C(=O)c1ccccc1)[C@@H](C)C2 ZINC000065003689 556831758 /nfs/dbraw/zinc/83/17/58/556831758.db2.gz PKYPPCZVMVRFSY-AWEZNQCLSA-N 0 0 425.510 3.361 10 0 IGAERN CCC(=O)N1c2c(cc(OC)c(OC)c2O)[C@@]23CCN4CCC[C@]5(CCO[C@@]452)CC[C@@H]13 ZINC000004097855 560194979 /nfs/dbraw/zinc/19/49/79/560194979.db2.gz BJYVZJQGRUSSBS-BMZZKGLRSA-N 0 0 428.529 3.169 10 0 biogenic,in-vitro IGAERN O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21)Nc1cccc(Cl)c1 ZINC000008604783 562956406 /nfs/dbraw/zinc/95/64/06/562956406.db2.gz IWXHREVWHMXCIZ-UHFFFAOYSA-N 0 0 449.916 3.061 10 0 aggregator IGAERN C[C@H](C(=O)NCc1ccccc1)C(=O)N[C@@H]1c2ccccc2-c2ccccc2N(C)C1=O ZINC000013977427 563014086 /nfs/dbraw/zinc/01/40/86/563014086.db2.gz VRYUYXCAJGNNHF-UZUQRXQVSA-N 0 0 427.504 3.440 10 0 IGAERN O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)C1 ZINC000060326296 563146989 /nfs/dbraw/zinc/14/69/89/563146989.db2.gz COACPTNNJAFVAN-UHFFFAOYSA-N 0 0 448.182 3.269 10 0 in-vitro IGAERN CCc1ccccc1N1C(=O)c2cc(-c3cccs3)nn2C[C@@]1(C)C(=O)NCCOC ZINC000064816338 568965054 /nfs/dbraw/zinc/96/50/54/568965054.db2.gz WFGZZQFHYPOVRV-QHCPKHFHSA-N 0 0 438.553 3.356 10 0 IGAERN CCn1c(=O)n(CCc2c(C)noc2C)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21 ZINC000065057579 569095286 /nfs/dbraw/zinc/09/52/86/569095286.db2.gz BJBDFKLGHBMDOY-UHFFFAOYSA-N 0 0 425.876 3.141 10 0 IGAERN CCOC(=O)CNC(=O)[C@H](CSCC(=O)c1cccc(OC)c1)Cc1ccccc1 ZINC000077319482 569293625 /nfs/dbraw/zinc/29/36/25/569293625.db2.gz SPYGHOBHISVFFR-IBGZPJMESA-N 0 0 429.538 3.149 10 0 in-vitro IGAERN CC[C@@H]1S[C@H](c2cccc(F)c2)N(CCN2CCN(C(=O)c3ccco3)CC2)C1=O ZINC000096279369 569389362 /nfs/dbraw/zinc/38/93/62/569389362.db2.gz OXPLTMXUVVKMIJ-SIKLNZKXSA-N 0 0 431.533 3.229 10 0 IGAERN COc1ccc([C@H]2C[C@@H](C(=O)NCc3ccco3)CN(C(=O)NC(C)C)C2)cc1OC ZINC000034710645 569586726 /nfs/dbraw/zinc/58/67/26/569586726.db2.gz GHPMARUBRSYRBV-ZWKOTPCHSA-N 0 0 429.517 3.137 10 0 IGAERN Cc1ccccc1C(=O)N[C@H](C(=O)N[C@@H](C)C(C)C)C1CCN(C(=O)NC(C)(C)C)CC1 ZINC000036214183 569586828 /nfs/dbraw/zinc/58/68/28/569586828.db2.gz UZTUJJBGEDLMBX-RXVVDRJESA-N 0 0 444.620 3.474 10 0 IGAERN CCOc1ccccc1C(=O)N[C@@H](C(=O)Nc1ccccc1N1CCOCC1)C(C)C ZINC000003560409 132266177 /nfs/dbraw/zinc/26/61/77/132266177.db2.gz KUCRCWCTWOKMRT-JOCHJYFZSA-N 0 0 425.529 3.315 10 0 IGAERN COc1cccc(-n2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3c2=O)c1 ZINC000009438723 132317703 /nfs/dbraw/zinc/31/77/03/132317703.db2.gz TZWSAZFYEBFZGB-UHFFFAOYSA-N 0 0 440.503 3.357 10 0 IGAERN CC(C)NC(=O)[C@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C1 ZINC000021706544 519715923 /nfs/dbraw/zinc/71/59/23/519715923.db2.gz HSTVHMLKYGMHKI-KRWDZBQOSA-N 0 0 447.532 3.003 10 0 IGAERN CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c1=O ZINC000012242558 519901896 /nfs/dbraw/zinc/90/18/96/519901896.db2.gz NUONOMPDZAGDOL-INIZCTEOSA-N 0 0 443.507 3.014 10 0 IGAERN CCN(C)c1nc(-c2ccccc2)nc2c1CN(S(=O)(=O)c1ccc(OC)cc1)CC2 ZINC000035829755 520291026 /nfs/dbraw/zinc/29/10/26/520291026.db2.gz CIPURKQCMAYJIH-UHFFFAOYSA-N 0 0 438.553 3.355 10 0 IGAERN COC(=O)c1ccc2cc(NC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@H]34)ccc2c1 ZINC000022062705 522186838 /nfs/dbraw/zinc/18/68/38/522186838.db2.gz BQQWDZIWLRSFRG-HBFSDRIKSA-N 0 0 427.526 3.291 10 0 in-vitro IGAERN CCc1nn(-c2ccc(OC)cc2)c2sc(C(=O)NCCCNC(=O)NC(C)C)cc12 ZINC000035989124 522640658 /nfs/dbraw/zinc/64/06/58/522640658.db2.gz IHCOSMJVGASJKS-UHFFFAOYSA-N 0 0 443.573 3.486 10 0 IGAERN COc1ccccc1NC(=O)CSc1nnc2[nH]c(=O)c(-c3ccc(Cl)cc3)nn21 ZINC000022720345 524599007 /nfs/dbraw/zinc/59/90/07/524599007.db2.gz JPGXUYADKLFENA-UHFFFAOYSA-N 0 0 442.888 3.285 10 0 IGAERN COc1cccc(C(=O)N2C[C@@H](C(=O)NCC(C)C)[C@@H](c3cc(OC)ccc3OC)C2)c1 ZINC000036045272 525809212 /nfs/dbraw/zinc/80/92/12/525809212.db2.gz CEPCWXYEUDZFDU-FGZHOGPDSA-N 0 0 440.540 3.340 10 0 IGAERN O=C(Cc1cccc(F)c1)N1CCC2(CC[C@@H](CNC(=O)c3ccccc3F)O2)CC1 ZINC000012054878 527261507 /nfs/dbraw/zinc/26/15/07/527261507.db2.gz HSNVQYHMTOLRFA-IBGZPJMESA-N 0 0 428.479 3.478 10 0 IGAERN O=C(NC1CC1)[C@@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000021713102 527490669 /nfs/dbraw/zinc/49/06/69/527490669.db2.gz HQUREEHERUYRDL-IBGZPJMESA-N 0 0 447.944 3.024 10 0 IGAERN O=C(c1nnc(N2CCCCC2)c2ccccc21)N1CCN(CCOc2ccccc2)CC1 ZINC000034837273 555914570 /nfs/dbraw/zinc/91/45/70/555914570.db2.gz CNUHLFUOPBLAKM-UHFFFAOYSA-N 0 0 445.567 3.457 10 0 IGAERN COc1ccc(C(=O)N2CCc3n[nH]c(C(=O)N[C@H]4CCCc5ccccc54)c3C2)cc1 ZINC000034789574 555916321 /nfs/dbraw/zinc/91/63/21/555916321.db2.gz FJKRKZGFEBKKSX-NRFANRHFSA-N 0 0 430.508 3.424 10 0 IGAERN O=C(c1cnn2c1nccc2-c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000032656499 556413886 /nfs/dbraw/zinc/41/38/86/556413886.db2.gz IIQOEIKAYYBKOB-UHFFFAOYSA-N 0 0 447.520 3.145 10 0 IGAERN COc1ccccc1[C@H](C)NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000032888424 556511126 /nfs/dbraw/zinc/51/11/26/556511126.db2.gz MEJKNEBDROHAEW-KRWDZBQOSA-N 0 0 438.524 3.239 10 0 IGAERN O=C(Nc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1)c1ccc(=O)[nH]c1 ZINC000032926768 556655727 /nfs/dbraw/zinc/65/57/27/556655727.db2.gz NYLMNVQSZRQGKP-FQEVSTJZSA-N 0 0 445.475 3.376 10 0 IGAERN O=C(NCCc1ccc(Cl)cc1)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 ZINC000020113370 556986838 /nfs/dbraw/zinc/98/68/38/556986838.db2.gz ABBLXNGHYPDSHT-JPAWQOSXSA-N 0 0 428.941 3.042 10 0 IGAERN COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@]12C ZINC000098052524 557232652 /nfs/dbraw/zinc/23/26/52/557232652.db2.gz OBSYBRPAKCASQB-BGOBZUQBSA-N 0 0 432.469 3.000 10 0 in-vitro IGAERN C[C@@H](CNC(=O)c1ccco1)Oc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 ZINC000299763180 568755937 /nfs/dbraw/zinc/75/59/37/568755937.db2.gz PJBZUHSYLMKCJS-FQEVSTJZSA-N 0 0 434.540 3.190 10 0 IGAERN CCc1ccccc1N1C(=O)c2cc(-c3cccs3)nn2C[C@]1(C)C(=O)NCCOC ZINC000064816339 568965080 /nfs/dbraw/zinc/96/50/80/568965080.db2.gz WFGZZQFHYPOVRV-HSZRJFAPSA-N 0 0 438.553 3.356 10 0 IGAERN O=C(CCC(=O)N1CCCN(c2nc3cccnc3s2)CC1)Nc1ccc(F)c(F)c1 ZINC000065030758 569091340 /nfs/dbraw/zinc/09/13/40/569091340.db2.gz SSHUENOFJRSQLS-UHFFFAOYSA-N 0 0 445.495 3.427 10 0 IGAERN Cc1s/c(=N\C(=O)c2ccco2)n(Cc2ccccc2C(=O)NC[C@@H]2CCCO2)c1C ZINC000037428020 569196002 /nfs/dbraw/zinc/19/60/02/569196002.db2.gz JTPXQQDHAMEWHM-AIUXHPFZSA-N 0 0 439.537 3.458 10 0 IGAERN COc1ccccc1[C@@H]1c2c(oc3ccc(C)cc3c2=O)C(=O)N1CCCN1CCOCC1 ZINC000095115631 569358313 /nfs/dbraw/zinc/35/83/13/569358313.db2.gz ZEMPURDSDWUWAE-HSZRJFAPSA-N 0 0 448.519 3.378 10 0 IGAERN Cc1nc(C(C)C)c(Cc2ccc(F)cc2)c(N2CCN(C(=O)[C@H]3CCOC3)CC2)n1 ZINC000096317707 569393654 /nfs/dbraw/zinc/39/36/54/569393654.db2.gz VBDZEAUZRZTSTN-IBGZPJMESA-N 0 0 426.536 3.323 10 0 IGAERN CCc1nn([C@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c(=O)c2cc3occc3n21 ZINC000008965015 569491331 /nfs/dbraw/zinc/49/13/31/569491331.db2.gz CITVBJUXODNQMT-UONOGXRCSA-N 0 0 436.468 3.014 10 0 IGAERN COc1cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3cccnc32)cc(OC)c1 ZINC000009831206 569570243 /nfs/dbraw/zinc/57/02/43/569570243.db2.gz ASKRFLFTAPMHHR-LJQANCHMSA-N 0 0 441.509 3.044 10 0 IGAERN COCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(=O)(=O)Cc2ccccc2)C=C1C ZINC000030880498 291356718 /nfs/dbraw/zinc/35/67/18/291356718.db2.gz UBNXQVIDSUCQEO-FKBYEOEOSA-N 0 0 436.618 3.113 10 0 IGAERN COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2NC(=O)c1ccccc1 ZINC000020464625 291356719 /nfs/dbraw/zinc/35/67/19/291356719.db2.gz GMEBHDGGZLASSB-WNLYKICVSA-N 0 0 430.589 3.295 10 0 IGAERN C[C@H](CC(=O)N1CCCc2ccccc21)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2 ZINC000009152672 132306828 /nfs/dbraw/zinc/30/68/28/132306828.db2.gz QTTKUXWGBOHMRD-CQSZACIVSA-N 0 0 430.551 3.263 10 0 IGAERN COC(=O)c1c(C)c(C(=O)CN(CCC(C)C)S(=O)(=O)c2ccccc2)c(C)n1C ZINC000036014682 521751893 /nfs/dbraw/zinc/75/18/93/521751893.db2.gz UVLULZIFHTVDED-UHFFFAOYSA-N 0 0 434.558 3.348 10 0 IGAERN COc1cc(-c2ncc(C(=O)NCc3ccco3)c(N3CCCC3)n2)cc(OC)c1OC ZINC000035987858 521908659 /nfs/dbraw/zinc/90/86/59/521908659.db2.gz FNLOZFNTVOJRQL-UHFFFAOYSA-N 0 0 438.484 3.293 10 0 IGAERN COC(=O)c1ccc2cc(NC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@@H]34)ccc2c1 ZINC000035645147 522187054 /nfs/dbraw/zinc/18/70/54/522187054.db2.gz BQQWDZIWLRSFRG-QWFCFKBJSA-N 0 0 427.526 3.291 10 0 in-vitro IGAERN COc1ccc(C(=O)CSc2nnc3[nH]c(=O)c(-c4ccc(C)cc4)nn32)cc1OC ZINC000022720121 523592283 /nfs/dbraw/zinc/59/22/83/523592283.db2.gz SWSUAMOAVXIHOU-UHFFFAOYSA-N 0 0 437.481 3.193 10 0 IGAERN COc1ccc(C(=O)Nc2ccccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 ZINC000041077160 523758706 /nfs/dbraw/zinc/75/87/06/523758706.db2.gz JRFDMRAYJBWHNA-UHFFFAOYSA-N 0 0 433.468 3.312 10 0 IGAERN COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3c4cc(C)ccc4C[C@@H]3C)s2)cc1 ZINC000041085450 523764308 /nfs/dbraw/zinc/76/43/08/523764308.db2.gz VMYFHLKUEVNIHH-ZDUSSCGKSA-N 0 0 444.538 3.247 10 0 IGAERN COc1ccc(Cl)cc1NC(=O)CCc1nc(CS(=O)(=O)c2ccccc2)no1 ZINC000021649386 524222131 /nfs/dbraw/zinc/22/21/31/524222131.db2.gz UDCUHWIGAHTQHH-UHFFFAOYSA-N 0 0 435.889 3.277 10 0 IGAERN Cc1ccc(CNC(=O)Cn2nc(C)c3nn(-c4ccc(Cl)cc4)c(C)c3c2=O)o1 ZINC000021097497 524513339 /nfs/dbraw/zinc/51/33/39/524513339.db2.gz WYYLFLIFRQVSMG-UHFFFAOYSA-N 0 0 425.876 3.070 10 0 IGAERN Cc1[nH]c2ccccc2c1C(=O)Cn1nc2n(c1=O)c1ccccc1c(=O)n2CC(C)C ZINC000035399600 525432445 /nfs/dbraw/zinc/43/24/45/525432445.db2.gz GZECYSLLOYWGRI-UHFFFAOYSA-N 0 0 429.480 3.140 10 0 IGAERN COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1 ZINC000035920376 525833461 /nfs/dbraw/zinc/83/34/61/525833461.db2.gz ZEOQUKRCASTCFR-UHFFFAOYSA-N 0 0 436.512 3.059 10 0 in-man IGAERN COc1cccc(C(=O)Nc2ccccc2OCc2cc(=O)n3c(ncn3CC(C)C)n2)c1 ZINC000041076915 525836915 /nfs/dbraw/zinc/83/69/15/525836915.db2.gz DDMRXRFQYZBSHH-UHFFFAOYSA-N 0 0 447.495 3.387 10 0 IGAERN Cc1cc(Br)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000012403557 526172081 /nfs/dbraw/zinc/17/20/81/526172081.db2.gz DYJPBMVHHOAXGG-UHFFFAOYSA-N 0 0 427.320 3.025 10 0 IGAERN O=C(NCc1ccc2c(c1)OCO2)[C@@H]1COC2(CCCCC2)N1C(=O)c1cccc(F)c1 ZINC000035980969 526699535 /nfs/dbraw/zinc/69/95/35/526699535.db2.gz YCCLCAUVPZCAKU-IBGZPJMESA-N 0 0 440.471 3.372 10 0 IGAERN Cc1oc(-c2ccccc2NC(=O)c2ccccc2)nc1CNC(=O)[C@@H]1CSC(=O)N1 ZINC000012150661 526742628 /nfs/dbraw/zinc/74/26/28/526742628.db2.gz OUMWZNVUTYWTNU-SFHVURJKSA-N 0 0 436.493 3.344 10 0 IGAERN Cc1nc2c(cc(-c3ccccc3)nc2C(=O)NC2CCCC2)n1[C@@H]1CCS(=O)(=O)C1 ZINC000035683011 527096687 /nfs/dbraw/zinc/09/66/87/527096687.db2.gz LPNBVKYMKWEODZ-GOSISDBHSA-N 0 0 438.553 3.439 10 0 IGAERN CNC(=O)N1CCN(c2nn3c(nc(-c4cccc(F)c4)c3NC(C)(C)C)s2)CC1 ZINC000064450955 556341041 /nfs/dbraw/zinc/34/10/41/556341041.db2.gz APRWSOAXBRRKFJ-UHFFFAOYSA-N 0 0 431.541 3.269 10 0 IGAERN O=C(NCc1ccco1)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)C1 ZINC000011881757 556373288 /nfs/dbraw/zinc/37/32/88/556373288.db2.gz FIIGBDBGACECKP-GOSISDBHSA-N 0 0 444.491 3.004 10 0 IGAERN C[C@H]1CC(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2S1(=O)=O ZINC000017244135 557146637 /nfs/dbraw/zinc/14/66/37/557146637.db2.gz BEMYMYMKVFTAAX-LBPRGKRZSA-N 0 0 442.415 3.123 10 0 IGAERN O=c1[nH]c2cc(F)ccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 ZINC000000537741 562918157 /nfs/dbraw/zinc/91/81/57/562918157.db2.gz CNBMQDMRPDUMDK-UHFFFAOYSA-N 0 0 443.910 3.492 10 0 in-man IGAERN Cc1nc2c(nnn2Cc2ccccc2)c(Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1 ZINC000008690307 562963242 /nfs/dbraw/zinc/96/32/42/562963242.db2.gz WQNLKODYHUFRET-UHFFFAOYSA-N 0 0 449.540 3.106 10 0 IGAERN COc1ccc(CC(=O)N2NC(C(F)(F)F)=C[C@@]2(O)c2ccc(F)cc2)cc1OC ZINC000001436974 568800695 /nfs/dbraw/zinc/80/06/95/568800695.db2.gz KLAUWXPOTYBGEK-LJQANCHMSA-N 0 0 426.366 3.381 10 0 IGAERN Cc1cccc(C(=O)N2CCC([C@H](NC(=O)c3cccs3)C(=O)NCC(C)C)CC2)c1 ZINC000036209240 568973723 /nfs/dbraw/zinc/97/37/23/568973723.db2.gz PCWFLUKMCAASGQ-NRFANRHFSA-N 0 0 441.597 3.480 10 0 IGAERN COc1cccc(CNC(=O)NCCC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 ZINC000065315122 569135739 /nfs/dbraw/zinc/13/57/39/569135739.db2.gz OFPLBEFZIGKOAQ-UHFFFAOYSA-N 0 0 445.585 3.294 10 0 IGAERN Cc1cc(C(=O)CN2C(=O)N[C@@H](CC(C)C)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000003427292 569450620 /nfs/dbraw/zinc/45/06/20/569450620.db2.gz VQIXYYVPRPEDEB-HKUYNNGSSA-N 0 0 439.512 3.094 10 0 IGAERN CCc1nn([C@H](C)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c(=O)c2cc3occc3n21 ZINC000008965019 569491314 /nfs/dbraw/zinc/49/13/14/569491314.db2.gz CITVBJUXODNQMT-ZIAGYGMSSA-N 0 0 436.468 3.014 10 0 IGAERN O=C([O-])c1cc(NS(=O)(=O)c2ccccc2)ccc1N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000033253725 569584708 /nfs/dbraw/zinc/58/47/08/569584708.db2.gz ZFUYMTFOCHOAEZ-SFHVURJKSA-N 0 0 443.569 3.498 10 0 IGAERN COc1ccccc1CNC1(Cc2cc(CN3CCN(c4ccccc4)CC3)on2)COC1 ZINC000072321966 291359478 /nfs/dbraw/zinc/35/94/78/291359478.db2.gz APSDKHQCDIZBDV-UHFFFAOYSA-N 0 0 448.567 3.107 10 0 IGAERN O=C1[C@@H]2C[C@@H](CN2C2COC2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 ZINC000096111955 291363498 /nfs/dbraw/zinc/36/34/98/291363498.db2.gz ZFJPGGSBUWJXAU-HKUYNNGSSA-N 0 0 434.414 3.353 10 0 IGAERN COCCNc1nc(CN2CCN(c3ccccc3)C(=O)C2)nc2ccc(Cl)cc21 ZINC000055100090 193936216 /nfs/dbraw/zinc/93/62/16/193936216.db2.gz NHTFABZLEZNGSF-UHFFFAOYSA-N 0 0 425.920 3.190 10 0 IGAERN CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21 ZINC000006729066 132278379 /nfs/dbraw/zinc/27/83/79/132278379.db2.gz LNBVTEGOXSQPRN-UHFFFAOYSA-N 0 0 427.570 3.113 10 0 IGAERN CC(=O)c1sc(NC(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nc1C ZINC000027913447 518498990 /nfs/dbraw/zinc/49/89/90/518498990.db2.gz VVNLFYYMPQRDRW-UHFFFAOYSA-N 0 0 434.949 3.375 10 0 IGAERN CC(C)CN(C[C@H]1CN(S(=O)(=O)c2ccccc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000037545452 519717727 /nfs/dbraw/zinc/71/77/27/519717727.db2.gz IWWCQJBOTAORBI-FQEVSTJZSA-N 0 0 434.533 3.014 10 0 IGAERN CCOC(=O)[C@@H]1[C@H](c2cccc(OCc3ccccc3)c2)NC(=O)N[C@]1(O)C(F)(F)F ZINC000035023231 521144881 /nfs/dbraw/zinc/14/48/81/521144881.db2.gz LOCPLWUDXVCMRH-ABSDTBQOSA-N 0 0 438.402 3.050 10 0 IGAERN CCn1c(=O)c(N2CCC(C(=O)N[C@@H](C)CCc3ccccc3)CC2)nc2cccnc21 ZINC000033258946 523100584 /nfs/dbraw/zinc/10/05/84/523100584.db2.gz NRDZBYSZDCDFSL-SFHVURJKSA-N 0 0 433.556 3.165 10 0 IGAERN COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)Cn2nc3ccccc3n2)cc1 ZINC000012836564 523353328 /nfs/dbraw/zinc/35/33/28/523353328.db2.gz AGJZXCMVLXIEPP-OAQYLSRUSA-N 0 0 430.512 3.456 10 0 IGAERN Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)NCc3cccnc3)CC2)c(C)c1 ZINC000020765721 524319462 /nfs/dbraw/zinc/31/94/62/524319462.db2.gz RCHQGEXPTFTMKW-UHFFFAOYSA-N 0 0 429.586 3.408 10 0 IGAERN Cc1cc(CN(C)C(=O)C[C@@]2(c3ccccc3)CC(=O)N(Cc3cccs3)C2=O)on1 ZINC000012203887 524647280 /nfs/dbraw/zinc/64/72/80/524647280.db2.gz JAIMJXLJXXBAAY-QHCPKHFHSA-N 0 0 437.521 3.290 10 0 IGAERN COc1ccc(OC)c(CCNC(=O)CCC(=O)N2C[C@H]3CCCN3c3ccccc32)c1 ZINC000020988057 524817897 /nfs/dbraw/zinc/81/78/97/524817897.db2.gz LDQBNDOLPBJHQR-LJQANCHMSA-N 0 0 437.540 3.158 10 0 IGAERN Cc1c(C(=O)N2CCC[C@@H](C)C2)sc2ncn(CC(=O)N3C[C@H](C)C[C@H](C)C3)c(=O)c12 ZINC000020757975 525575228 /nfs/dbraw/zinc/57/52/28/525575228.db2.gz MUOGBKQMOKMXBD-OAGGEKHMSA-N 0 0 444.601 3.143 10 0 IGAERN O=C(Oc1ccccc1)N1c2ccc(S(=O)(=O)N3CCOCC3)c3cccc(c23)C1=O ZINC000012293320 526446221 /nfs/dbraw/zinc/44/62/21/526446221.db2.gz NWPITWACNHHAHL-UHFFFAOYSA-N 0 0 438.461 3.020 10 0 IGAERN O=C1CCCc2cc(S(=O)(=O)N3CCCN(Cc4ccccc4Cl)C3)ccc2N1 ZINC000021888519 526984732 /nfs/dbraw/zinc/98/47/32/526984732.db2.gz AHIMVANLDJFGBC-UHFFFAOYSA-N 0 0 433.961 3.469 10 0 IGAERN Cc1ccc(S(=O)(=O)N(CCOc2ccccc2N)CCOc2ccccc2N)cc1 ZINC000003123175 555889326 /nfs/dbraw/zinc/88/93/26/555889326.db2.gz VLJNBVPCYJRNJV-UHFFFAOYSA-N 0 0 441.553 3.308 10 0 IGAERN C[C@@H]1CCCN(c2nc(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc32)C1 ZINC000033287374 557064676 /nfs/dbraw/zinc/06/46/76/557064676.db2.gz APQZCXSVLSDRQP-MRXNPFEDSA-N 0 0 434.496 3.043 10 0 IGAERN CCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)Cc2ccccc2OC)c(C)o1 ZINC000012054424 557525662 /nfs/dbraw/zinc/52/56/62/557525662.db2.gz SBGGYTNUOFUWLF-UHFFFAOYSA-N 0 0 443.525 3.279 10 0 IGAERN Cc1ccc(NC(=O)C2(N(C(=O)Cn3nnnc3N)c3ccc(C)cc3)CCCCC2)cc1 ZINC000000974373 562919805 /nfs/dbraw/zinc/91/98/05/562919805.db2.gz QXMUNSDEZVHOOO-UHFFFAOYSA-N 0 0 447.543 3.247 10 0 IGAERN Cc1ccc(C)c(COCCOCn2c(=O)[nH]c(=O)c3cc(Br)ccc32)c1 ZINC000001861493 562925070 /nfs/dbraw/zinc/92/50/70/562925070.db2.gz AJBVHJGNSORQLC-UHFFFAOYSA-N 0 0 433.302 3.260 10 0 IGAERN COc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccco4)cc3[nH]c2=S)cc1OC ZINC000003632089 562937159 /nfs/dbraw/zinc/93/71/59/562937159.db2.gz PQWWQCGLSQPJQP-UHFFFAOYSA-N 0 0 437.477 3.215 10 0 IGAERN O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000004111164 562942077 /nfs/dbraw/zinc/94/20/77/562942077.db2.gz UQBWDURADFFQIS-UHFFFAOYSA-N 0 0 434.587 3.099 10 0 IGAERN O=C(NCc1ccc(F)cc1)[C@@H](c1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1 ZINC000012872861 562983305 /nfs/dbraw/zinc/98/33/05/562983305.db2.gz STECAWKFMZDTHJ-LJQANCHMSA-N 0 0 428.464 3.479 10 0 IGAERN Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)[C@@]2(C)CC(=O)N=C3C=CC=CN32)c1 ZINC000012880171 562983377 /nfs/dbraw/zinc/98/33/77/562983377.db2.gz NVQWBFDVRHSRAC-RUZDIDTESA-N 0 0 434.540 3.168 10 0 IGAERN CCOc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)c1ccc(CN2CCOCC2)o1 ZINC000026147296 563028916 /nfs/dbraw/zinc/02/89/16/563028916.db2.gz NKUDPEOEJYTRAX-UHFFFAOYSA-N 0 0 443.544 3.072 10 0 IGAERN CC(C)[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1 ZINC000028455293 563054680 /nfs/dbraw/zinc/05/46/80/563054680.db2.gz MPCXIDUKWGATTR-GOSISDBHSA-N 0 0 435.933 3.158 10 0 IGAERN CCN(CC[NH+](C)C)c1ncc(NC(=O)c2ccc(Br)cc2)cc1C(=O)[O-] ZINC000064978680 569077981 /nfs/dbraw/zinc/07/79/81/569077981.db2.gz TWTZTQUZIVFSIC-UHFFFAOYSA-N 0 0 435.322 3.183 10 0 IGAERN CC[C@H]1S[C@@H](c2cccc(F)c2)N(CCN2CCN(C(=O)c3ccco3)CC2)C1=O ZINC000096279366 569389351 /nfs/dbraw/zinc/38/93/51/569389351.db2.gz OXPLTMXUVVKMIJ-KNQAVFIVSA-N 0 0 431.533 3.229 10 0 IGAERN CCCCC(=O)N(c1ccc(OCC)cc1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000008834610 569477972 /nfs/dbraw/zinc/47/79/72/569477972.db2.gz IEFGEQFYDRIPNN-UHFFFAOYSA-N 0 0 432.498 3.442 10 0 IGAERN O=C([C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)C1)N1CCCC1 ZINC000009406843 569530191 /nfs/dbraw/zinc/53/01/91/569530191.db2.gz SZZZNKPGPIUNSG-SFHVURJKSA-N 0 0 438.553 3.253 10 0 IGAERN CC[C@@H](C)N(Cc1nc(C(=O)NCCN2CCOCC2)co1)Cc1cccc(Cl)c1 ZINC000036063790 569587837 /nfs/dbraw/zinc/58/78/37/569587837.db2.gz CHXDSCCUNQESIF-QGZVFWFLSA-N 0 0 434.968 3.191 10 0 IGAERN C[C@@H]1Sc2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2NC1=O ZINC000009439555 132317813 /nfs/dbraw/zinc/31/78/13/132317813.db2.gz FMGLUZYXKZEKBZ-ZDUSSCGKSA-N 0 0 437.974 3.284 10 0 IGAERN CC(=O)[C@@H]1[C@H](c2ccc(OCc3ccccc3F)cc2)NC(=O)N[C@]1(O)C(F)(F)F ZINC000035025963 518211681 /nfs/dbraw/zinc/21/16/81/518211681.db2.gz ZJGTYTJHNUYLEZ-ZIFCJYIRSA-N 0 0 426.366 3.215 10 0 IGAERN CC(C)Cn1cc(C(=O)NCc2cc(C3CC3)n[nH]2)c(=O)c(C(=O)N2CCCCCC2)c1 ZINC000012151519 519498057 /nfs/dbraw/zinc/49/80/57/519498057.db2.gz ZWSFQRQJFHGNLQ-UHFFFAOYSA-N 0 0 439.560 3.051 10 0 IGAERN CCNC(=O)c1coc(CN(CCN2CCOCC2)Cc2ccc(Cl)c(Cl)c2)n1 ZINC000036053759 519901839 /nfs/dbraw/zinc/90/18/39/519901839.db2.gz ZQUYYKWHDYICNU-UHFFFAOYSA-N 0 0 441.359 3.066 10 0 IGAERN CCC(=O)N(CCOC)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc2c(c1)OCO2 ZINC000035948680 521088633 /nfs/dbraw/zinc/08/86/33/521088633.db2.gz VJHMARRMYYOMKB-KRWDZBQOSA-N 0 0 443.525 3.040 10 0 IGAERN COC(=O)c1cc(CNC(=O)[C@@H]2Cc3ccccc3O2)cc(NC(=O)Cc2ccccc2)c1 ZINC000011910515 521851283 /nfs/dbraw/zinc/85/12/83/521851283.db2.gz ZNPMNMKRSFTHFF-QHCPKHFHSA-N 0 0 444.487 3.274 10 0 IGAERN CN(C[C@H]1CCCCO1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O ZINC000014961898 523103607 /nfs/dbraw/zinc/10/36/07/523103607.db2.gz FCYNQWWGPKBHJV-ATIYNZHBSA-N 0 0 434.536 3.398 10 0 IGAERN CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)oc21 ZINC000034323898 523337998 /nfs/dbraw/zinc/33/79/98/523337998.db2.gz CJSBTTZZOJZWHT-UHFFFAOYSA-N 0 0 429.904 3.030 10 0 IGAERN COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)CSc2nnc(C)o2)cc1 ZINC000012112223 523352355 /nfs/dbraw/zinc/35/23/55/523352355.db2.gz DPLHKCQTZRSDNZ-QGZVFWFLSA-N 0 0 427.530 3.494 10 0 IGAERN CC[C@@H]1Cn2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c(=O)c3c(C)ccc(c32)O1 ZINC000020926633 523590778 /nfs/dbraw/zinc/59/07/78/523590778.db2.gz LRGCOFAOEMDLPM-QGZVFWFLSA-N 0 0 436.508 3.471 10 0 IGAERN COc1ccc(C(=O)N2C[C@@H](C(=O)NCC(C)C)[C@@H](c3cccc(OC)c3OC)C2)cc1 ZINC000036054186 523667498 /nfs/dbraw/zinc/66/74/98/523667498.db2.gz ZSPHLKHKRIGXGF-NHCUHLMSSA-N 0 0 440.540 3.340 10 0 IGAERN COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CC=C(c3ccccc3)CC2)c(C)c1C ZINC000012457992 524033771 /nfs/dbraw/zinc/03/37/71/524033771.db2.gz MJKSMNFWOXZTCX-DEOSSOPVSA-N 0 0 447.579 3.318 10 0 IGAERN CCc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)c2csnn2)cc1 ZINC000035313141 524041307 /nfs/dbraw/zinc/04/13/07/524041307.db2.gz LBNOOFYYEWBWDZ-IEBWSBKVSA-N 0 0 430.574 3.378 10 0 IGAERN Cc1ccc(C)c(NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)c1 ZINC000021090111 524154806 /nfs/dbraw/zinc/15/48/06/524154806.db2.gz YBVUDEOGOOPXJT-OAQYLSRUSA-N 0 0 441.553 3.477 10 0 IGAERN O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)N(Cc1ccccn1)C[C@@H]1CCCO1 ZINC000020211013 526661415 /nfs/dbraw/zinc/66/14/15/526661415.db2.gz ZWRDHKUEZMVXIL-SFHVURJKSA-N 0 0 436.468 3.001 10 0 IGAERN O=C(CN1C[C@@H](c2ccccc2)CC1=O)NC[C@H]1Cc2cc(-c3cccnc3)ccc2O1 ZINC000015006210 526818473 /nfs/dbraw/zinc/81/84/73/526818473.db2.gz LFKANIWDUHYLBR-XZOQPEGZSA-N 0 0 427.504 3.184 10 0 IGAERN O=C(C[C@@H]1C(=O)NCCN1Cc1cccc2ccccc21)NCCn1ccc2ccccc21 ZINC000012430076 527100510 /nfs/dbraw/zinc/10/05/10/527100510.db2.gz HAWARGKTFWPUOS-RUZDIDTESA-N 0 0 440.547 3.301 10 0 IGAERN O=C(C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)N1CCSCC1 ZINC000015008720 527146921 /nfs/dbraw/zinc/14/69/21/527146921.db2.gz IOOVIGCYUCKREB-VWLOTQADSA-N 0 0 434.561 3.478 10 0 IGAERN Cn1nc(-c2nnc(-c3ccccc3)o2)c2c1CCN(S(=O)(=O)Cc1ccccc1)C2 ZINC000064566707 556392627 /nfs/dbraw/zinc/39/26/27/556392627.db2.gz CECMVCGASFVTFE-UHFFFAOYSA-N 0 0 435.509 3.025 10 0 IGAERN Nc1ccn(C[C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)n1 ZINC000140970220 556729861 /nfs/dbraw/zinc/72/98/61/556729861.db2.gz SCFIEAYTLMXFPD-QHCPKHFHSA-N 0 0 427.504 3.195 10 0 IGAERN CCc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)N(CC)c3ccccc3)C2)cc1 ZINC000006751066 562948284 /nfs/dbraw/zinc/94/82/84/562948284.db2.gz UJRIYYHULGOFDD-NRFANRHFSA-N 0 0 429.586 3.349 10 0 IGAERN COCCCn1c2nnc(CCCC(=O)NC3CCC(C)CC3)n2c2ccsc2c1=O ZINC000008589608 562951265 /nfs/dbraw/zinc/95/12/65/562951265.db2.gz PMJWFCWJDKRYFS-UHFFFAOYSA-N 0 0 445.589 3.160 10 0 IGAERN [NH3+]C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@@H]1c1ccccc1 ZINC000009131919 562967641 /nfs/dbraw/zinc/96/76/41/562967641.db2.gz WOQXJNGTAUWRIE-RHSMWYFYSA-N 0 0 439.462 3.492 10 0 IGAERN CC(=O)NCc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F ZINC000013759853 563004826 /nfs/dbraw/zinc/00/48/26/563004826.db2.gz SXLRVUYLYFNPIP-UHFFFAOYSA-N 0 0 443.317 3.288 10 0 IGAERN CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000026737159 563036189 /nfs/dbraw/zinc/03/61/89/563036189.db2.gz PNRWOFORTRJIMC-VXKWHMMOSA-N 0 0 439.556 3.191 10 0 IGAERN Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)sc21 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Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc3c(c2)OCO3)no1 ZINC000002971330 569433401 /nfs/dbraw/zinc/43/34/01/569433401.db2.gz CIFNKHLLGRWYCL-UHFFFAOYSA-N 0 0 436.449 3.142 10 0 IGAERN CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCc3ccc(C)cc3)cc2C[C@H]1C ZINC000009676978 569559486 /nfs/dbraw/zinc/55/94/86/569559486.db2.gz LPKQDUPTFZNOJM-QGZVFWFLSA-N 0 0 428.554 3.163 10 0 IGAERN C[C@H]1Sc2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2NC1=O ZINC000009439553 132317832 /nfs/dbraw/zinc/31/78/32/132317832.db2.gz FMGLUZYXKZEKBZ-CYBMUJFWSA-N 0 0 437.974 3.284 10 0 IGAERN C=Cc1ccc(Cn2nc3n(c2=O)c2cc(C(=O)NC(C)C)ccc2c(=O)n3C(C)C)cc1 ZINC000035481611 519319820 /nfs/dbraw/zinc/31/98/20/519319820.db2.gz FTAGXDFYBMPABN-UHFFFAOYSA-N 0 0 445.523 3.221 10 0 IGAERN CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCC[C@](C)(C(=O)NCc2ccccc2)C1 ZINC000035526964 519713914 /nfs/dbraw/zinc/71/39/14/519713914.db2.gz GDTINYODCZMJNJ-QHCPKHFHSA-N 0 0 443.569 3.061 10 0 IGAERN CC(C)NC(=O)[C@@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C1 ZINC000021706541 519714603 /nfs/dbraw/zinc/71/46/03/519714603.db2.gz HSTVHMLKYGMHKI-QGZVFWFLSA-N 0 0 447.532 3.003 10 0 IGAERN CCCNC(=O)[C@H]1COC2(CCN(C(=O)CC(C)(C)C)CC2)N1C(=O)c1ccc(C)cc1 ZINC000035987501 519896752 /nfs/dbraw/zinc/89/67/52/519896752.db2.gz DCBARICSJQGBCK-HXUWFJFHSA-N 0 0 443.588 3.117 10 0 IGAERN C=C1C(N2CCC(C(=O)N(C)CCCC)CC2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000021913719 520368804 /nfs/dbraw/zinc/36/88/04/520368804.db2.gz JPJYUZIAOFDJFT-UHFFFAOYSA-N 0 0 433.574 3.139 10 0 IGAERN CCC(=O)N1CCN(c2nc(Cc3ccccc3)nc3c2cnn3-c2ccccc2)CC1 ZINC000035908257 521124167 /nfs/dbraw/zinc/12/41/67/521124167.db2.gz RRDGWADRFWTEGX-UHFFFAOYSA-N 0 0 426.524 3.465 10 0 IGAERN COCCCN1C(=O)CSc2c(c3ccccc3n2C)[C@@H]1C(=O)NCCCOC(C)C ZINC000021912402 523286053 /nfs/dbraw/zinc/28/60/53/523286053.db2.gz NXUQVNABNDQBIP-OAQYLSRUSA-N 0 0 447.601 3.122 10 0 IGAERN COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cccc(F)c3F)CC2)C1=O ZINC000014530611 523804138 /nfs/dbraw/zinc/80/41/38/523804138.db2.gz FMHKCAJCRBEOOR-UHFFFAOYSA-N 0 0 443.494 3.410 10 0 IGAERN C[C@@H]1Oc2ccccc2N(CC(=O)Nc2nnc(Cc3cn(C)c4ccccc34)s2)C1=O ZINC000021886040 525614050 /nfs/dbraw/zinc/61/40/50/525614050.db2.gz HIEMMUJYLWEIEM-AWEZNQCLSA-N 0 0 447.520 3.373 10 0 IGAERN COc1cccc(C(=O)N2C[C@H](C(=O)N3CCCC3)[C@H](c3ccc(OC)cc3OC)C2)c1 ZINC000036062237 525810797 /nfs/dbraw/zinc/81/07/97/525810797.db2.gz BKVVHGOVKAUBKK-VXKWHMMOSA-N 0 0 438.524 3.191 10 0 IGAERN Cc1ccc(C)c(C(=O)Cn2nc3n(c2=O)c2ccccc2c(=O)n3Cc2ccccc2)c1 ZINC000035480050 526258892 /nfs/dbraw/zinc/25/88/92/526258892.db2.gz XXRZJTUNKWPDHN-UHFFFAOYSA-N 0 0 438.487 3.359 10 0 IGAERN O=C(c1cccc(Cl)c1)N1CCC2(C[C@@H]2C(=O)N2CCN(c3ccccn3)CC2)CC1 ZINC000012098499 526758288 /nfs/dbraw/zinc/75/82/88/526758288.db2.gz OGWGOKRLZIALKV-HXUWFJFHSA-N 0 0 438.959 3.326 10 0 IGAERN Cc1c(Cl)cccc1S(=O)(=O)N1CCN(CCc2cn(C)c3ncccc23)CC1 ZINC000065164757 556412935 /nfs/dbraw/zinc/41/29/35/556412935.db2.gz GGLXRTYAMGQHAW-UHFFFAOYSA-N 0 0 432.977 3.084 10 0 IGAERN CN1CCCn2nc(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)cc2C1=O ZINC000065225754 556445155 /nfs/dbraw/zinc/44/51/55/556445155.db2.gz ONOGCWVJYWKZGO-UHFFFAOYSA-N 0 0 436.434 3.277 10 0 IGAERN Cc1ccnc(N2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)n1 ZINC000065001573 556830333 /nfs/dbraw/zinc/83/03/33/556830333.db2.gz MNKXQERYUGCLEI-UHFFFAOYSA-N 0 0 433.478 3.369 10 0 IGAERN COc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cn2)CC1 ZINC000023324423 557299408 /nfs/dbraw/zinc/29/94/08/557299408.db2.gz UTCYGLNVJQZYJG-UHFFFAOYSA-N 0 0 434.471 3.444 10 0 IGAERN CCOc1ccc(-n2c(CN3CCN(C(=O)N[C@@H](C)CC)CC3)nc3cccnc32)cc1 ZINC000047147554 557517757 /nfs/dbraw/zinc/51/77/57/557517757.db2.gz CXQWGOVBOLHQIZ-SFHVURJKSA-N 0 0 436.560 3.445 10 0 IGAERN CC[C@@]1(C)NC(=O)N(CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)C1=O ZINC000008692232 562963568 /nfs/dbraw/zinc/96/35/68/562963568.db2.gz YMXSFYZDBVWVFI-GBXCKJPGSA-N 0 0 434.496 3.093 10 0 IGAERN CC(=O)N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1 ZINC000014637975 563014694 /nfs/dbraw/zinc/01/46/94/563014694.db2.gz UBQCFEASTTXIKB-DQEYMECFSA-N 0 0 444.531 3.318 10 0 IGAERN COC(=O)[C@@H]1C[C@@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000034661775 563086923 /nfs/dbraw/zinc/08/69/23/563086923.db2.gz OBSYBRPAKCASQB-ASUQIVHDSA-N 0 0 432.469 3.000 10 0 IGAERN O=C1C=CC(=O)N1c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21 ZINC000065742655 568794576 /nfs/dbraw/zinc/79/45/76/568794576.db2.gz PYXSQLGBIDYSMB-UHFFFAOYSA-N 0 0 427.368 3.095 10 0 in-vitro IGAERN CC[C@H](C)NC(=O)[C@H](NC(=O)c1cccc(OC)c1)C1CCN(C(=O)C2CCCC2)CC1 ZINC000036211126 568977054 /nfs/dbraw/zinc/97/70/54/568977054.db2.gz XBEQIEJDKOATNK-HTAPYJJXSA-N 0 0 443.588 3.137 10 0 IGAERN CCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2ccc(C)cc2)C[C@@H]1C ZINC000169680203 568990789 /nfs/dbraw/zinc/99/07/89/568990789.db2.gz LFIAHWXKMBMCNR-MHECFPHRSA-N 0 0 425.598 3.473 10 0 IGAERN Cc1c(F)cccc1NC(=O)N1CCN(c2nc3ccncc3n(CC(C)C)c2=O)CC1 ZINC000065292856 569130859 /nfs/dbraw/zinc/13/08/59/569130859.db2.gz YJDPMWARFXCAMU-UHFFFAOYSA-N 0 0 438.507 3.249 10 0 IGAERN CCCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C ZINC000004546762 569155387 /nfs/dbraw/zinc/15/53/87/569155387.db2.gz BMCQMVFGOVHVNG-IKAAGXBRSA-N 0 0 432.557 3.133 10 0 IGAERN CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)NC)o2)sc2c1CC[C@@H](CC)C2 ZINC000095453148 569368144 /nfs/dbraw/zinc/36/81/44/569368144.db2.gz GXIKBXLDHIUBFH-LLVKDONJSA-N 0 0 440.543 3.193 10 0 IGAERN Cc1ccc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4C[C@@H](C)[NH2+][C@@H](C)C4)cc32)c(F)c1 ZINC000026753263 132225986 /nfs/dbraw/zinc/22/59/86/132225986.db2.gz CXSFFUFHKWSZFZ-OKILXGFUSA-N 0 0 427.451 3.462 10 0 IGAERN Cc1ccc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4C[C@H](C)[NH2+][C@@H](C)C4)cc32)c(F)c1 ZINC000026753268 132226054 /nfs/dbraw/zinc/22/60/54/132226054.db2.gz CXSFFUFHKWSZFZ-KBPBESRZSA-N 0 0 427.451 3.462 10 0 IGAERN COc1ccccc1N1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N3CC[C@H](C)C[C@H]23)CC1 ZINC000009857726 132330280 /nfs/dbraw/zinc/33/02/80/132330280.db2.gz CDYDZFHACVFMMT-KUWBRRTOSA-N 0 0 433.552 3.382 10 0 IGAERN O=C([C@H]1CC(Cc2cccc(Cl)c2)=NO1)N1CCN(c2ncc3ccccc3n2)CC1 ZINC000011783406 132339544 /nfs/dbraw/zinc/33/95/44/132339544.db2.gz UTEYIUDFFCGLLF-OAQYLSRUSA-N 0 0 435.915 3.319 10 0 IGAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000020609338 520483727 /nfs/dbraw/zinc/48/37/27/520483727.db2.gz VDJWGGACPIPCHB-YMFQVDJJSA-N 0 0 436.508 3.246 10 0 IGAERN CCCn1cnc2nc(COc3ccccc3NC(=O)[C@@H](C)Oc3ccccc3)cc(=O)n21 ZINC000041077133 521663325 /nfs/dbraw/zinc/66/33/25/521663325.db2.gz IVIIFAUDTZFGJR-QGZVFWFLSA-N 0 0 447.495 3.286 10 0 IGAERN COc1cc2c(cc1OC)CN([C@@H]1CCCN(C(=O)c3cccc(NC(C)=O)c3)C1)CC2 ZINC000012713032 523032022 /nfs/dbraw/zinc/03/20/22/523032022.db2.gz SDJUOYZVRVOYOU-JOCHJYFZSA-N 0 0 437.540 3.325 10 0 IGAERN COCc1nc2c(cnn2-c2ccc(C)cc2)c(N2CCCN(C(=O)C3CCC3)CC2)n1 ZINC000036003055 523213733 /nfs/dbraw/zinc/21/37/33/523213733.db2.gz QEPNPPMHFZCNFQ-UHFFFAOYSA-N 0 0 434.544 3.109 10 0 IGAERN COCCCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc32)CC1 ZINC000020564327 523314647 /nfs/dbraw/zinc/31/46/47/523314647.db2.gz FCHBJMDYEOEZJM-UHFFFAOYSA-N 0 0 436.560 3.110 10 0 IGAERN COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)c2ccc(-n3cnnn3)cc2)cc1 ZINC000012753392 523353110 /nfs/dbraw/zinc/35/31/10/523353110.db2.gz RTBCIMVTQOPVNT-NRFANRHFSA-N 0 0 443.511 3.300 10 0 IGAERN CO[C@@H](c1ccc2c(c1)CN(C(=O)CN1C(=O)CSC1=O)CCO2)C1CCCCC1 ZINC000012328829 523547923 /nfs/dbraw/zinc/54/79/23/523547923.db2.gz LNFBWPQLTJBFCA-OAQYLSRUSA-N 0 0 432.542 3.371 10 0 IGAERN COCCN(Cc1cc(NC(=O)COC)ccc1N(C)C)C(=O)Nc1cccc(F)c1 ZINC000035945025 523739483 /nfs/dbraw/zinc/73/94/83/523739483.db2.gz QQYOAJHUMZGELU-UHFFFAOYSA-N 0 0 432.496 3.157 10 0 IGAERN COCCNC(=O)[C@@]1(C)Cn2c(cc3ccsc32)C(=O)N1CCc1ccc(C)cc1 ZINC000035559086 523915384 /nfs/dbraw/zinc/91/53/84/523915384.db2.gz FONRHTDRGDMSQW-HSZRJFAPSA-N 0 0 425.554 3.231 10 0 IGAERN COc1ccc(NC(=O)Cn2c3sc(C)nc3c(-c3ccco3)nc2=O)cc1OC ZINC000041105066 524530097 /nfs/dbraw/zinc/53/00/97/524530097.db2.gz BAAWMOXQLWMXTN-UHFFFAOYSA-N 0 0 426.454 3.077 10 0 IGAERN Cc1cccc(OCC(=O)Nc2cccc(OCc3cc(=O)n4c(ncn4C(C)C)n3)c2)c1 ZINC000041076901 524722056 /nfs/dbraw/zinc/72/20/56/524722056.db2.gz QGZLDTGLEPEEFA-UHFFFAOYSA-N 0 0 447.495 3.377 10 0 IGAERN COc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC[C@H]1CCCO1)N(C1CCCCC1)C3=O ZINC000021782109 525644105 /nfs/dbraw/zinc/64/41/05/525644105.db2.gz XDSWGMOCYBYEJM-NLFFAJNJSA-N 0 0 439.556 3.492 10 0 IGAERN COc1cccc(C(=O)N2CCC(C)(C(=O)NCc3cc(OC)cc(OC)c3)CC2)c1 ZINC000035530956 525794112 /nfs/dbraw/zinc/79/41/12/525794112.db2.gz VPMFWISNAZYMIS-UHFFFAOYSA-N 0 0 426.513 3.271 10 0 IGAERN O=C(NCCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000032949499 526425533 /nfs/dbraw/zinc/42/55/33/526425533.db2.gz XBSMVQSQMUVHIL-QHCPKHFHSA-N 0 0 426.582 3.468 10 0 IGAERN Cc1noc(C)c1CCNC(=O)CCn1cnc2c(c(C)c(C)n2-c2ccccc2)c1=O ZINC000021885789 526491965 /nfs/dbraw/zinc/49/19/65/526491965.db2.gz YSDCYEHGGZNONN-UHFFFAOYSA-N 0 0 433.512 3.158 10 0 IGAERN Cc1nc(N2CCC[C@H]2C(=O)NCCC2=CCCCC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000012203770 526965450 /nfs/dbraw/zinc/96/54/50/526965450.db2.gz AYJUBKIKBFTEKC-NRFANRHFSA-N 0 0 442.585 3.317 10 0 IGAERN Cn1c2nnc(CSc3nnc4c(Cl)cc(Cl)cn34)n2c2ccccc2c1=O ZINC000022216555 527127543 /nfs/dbraw/zinc/12/75/43/527127543.db2.gz JSQLLAFFIJIMPE-UHFFFAOYSA-N 0 0 432.296 3.223 10 0 IGAERN O=c1c2sccc2nc(N2CCC(O)CC2)n1Cc1ccc(Br)cc1F ZINC000057344261 527472662 /nfs/dbraw/zinc/47/26/62/527472662.db2.gz ZZJHIFSZUUMAIO-UHFFFAOYSA-N 0 0 438.322 3.369 10 0 IGAERN COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cnc(C)o4)ccc3C)CC2)c1 ZINC000009833133 537124002 /nfs/dbraw/zinc/12/40/02/537124002.db2.gz ZVTBXXIPDBMPNY-UHFFFAOYSA-N 0 0 427.526 3.478 10 0 IGAERN COC(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)Cc2ccc(F)c(F)c2)C3)nc1 ZINC000011838572 556363876 /nfs/dbraw/zinc/36/38/76/556363876.db2.gz ANGGVVLEJBTDQU-QGZVFWFLSA-N 0 0 438.430 3.476 10 0 IGAERN O=C(Nc1ccccc1F)c1ccc(CN2CCN(Cc3ccccc3)C(=O)C2=O)cc1 ZINC000065130270 556367732 /nfs/dbraw/zinc/36/77/32/556367732.db2.gz YOEBGGCVGSLHHP-UHFFFAOYSA-N 0 0 431.467 3.449 10 0 IGAERN CC(C)OC(=O)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000045901524 557546697 /nfs/dbraw/zinc/54/66/97/557546697.db2.gz XEFDWPOSPBLACI-UHFFFAOYSA-N 0 0 434.496 3.246 10 0 IGAERN Nc1ncc(-c2cc(Nc3ccc(Oc4ccccc4)nc3)nc(N3CCOCC3)n2)cn1 ZINC000066076751 563157596 /nfs/dbraw/zinc/15/75/96/563157596.db2.gz JCCMMGYLXXXXQO-UHFFFAOYSA-N 0 0 442.483 3.283 10 0 IGAERN O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCO[C@@H](CCO)[C@@H]1COc1c(F)ccc(F)c12 ZINC000095572595 563184837 /nfs/dbraw/zinc/18/48/37/563184837.db2.gz OIAYKSYVOPWLJU-VHFSOBRXSA-N 0 0 444.883 3.467 10 0 IGAERN COc1ccc(CC(=O)N2NC(C(F)(F)F)=C[C@]2(O)c2ccc(F)cc2)cc1OC ZINC000001436973 568800730 /nfs/dbraw/zinc/80/07/30/568800730.db2.gz KLAUWXPOTYBGEK-IBGZPJMESA-N 0 0 426.366 3.381 10 0 IGAERN CC(C)[C@@H](C)NC(=O)[C@H](NC(=O)c1ccccc1)C1CCN(C(=O)C2CCCC2)CC1 ZINC000036212744 568976622 /nfs/dbraw/zinc/97/66/22/568976622.db2.gz JFHVOQFCJSNPKW-XMSQKQJNSA-N 0 0 427.589 3.375 10 0 IGAERN COc1ccc(-n2c3ncn(Cc4ccccc4OC)c3c(=O)n(CC(C)C)c2=O)cc1 ZINC000037560163 569201083 /nfs/dbraw/zinc/20/10/83/569201083.db2.gz WKTBSHRSPJIGSG-UHFFFAOYSA-N 0 0 434.496 3.070 10 0 IGAERN CCN(C)C(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000040400220 569501627 /nfs/dbraw/zinc/50/16/27/569501627.db2.gz BIBWJYKFTZHCKG-RTBURBONSA-N 0 0 444.503 3.186 10 0 IGAERN Cc1cc(=O)nc2c3ccccc3n([C@@H](C)C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)n21 ZINC000009251455 569515858 /nfs/dbraw/zinc/51/58/58/569515858.db2.gz RALHGNIYBIJUJJ-CVEARBPZSA-N 0 0 432.480 3.167 10 0 IGAERN C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(F)(F)F)C[C@H](C)[NH2+]1 ZINC000027524872 132225974 /nfs/dbraw/zinc/22/59/74/132225974.db2.gz PMDYOPDUZHOKIT-UWVGGRQHSA-N 0 0 427.398 3.379 10 0 IGAERN COc1ccccc1N1CCN(C(=O)C(=O)c2c[nH]c3ccc(Br)cc23)CC1 ZINC000002570387 132255075 /nfs/dbraw/zinc/25/50/75/132255075.db2.gz 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IGAERN COc1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)sc2c1 ZINC000002467717 562928114 /nfs/dbraw/zinc/92/81/14/562928114.db2.gz UTGCUUGQSWETEA-LBPRGKRZSA-N 0 0 437.568 3.406 10 0 IGAERN CCOc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000004111987 562942092 /nfs/dbraw/zinc/94/20/92/562942092.db2.gz MLJVJWTXGCQPOB-CVDCTZTESA-N 0 0 430.545 3.318 10 0 IGAERN COc1cc([C@@H](O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc(OC)c1OC ZINC000026263404 563030273 /nfs/dbraw/zinc/03/02/73/563030273.db2.gz YFUCUIJREZMSCX-NYHFZMIOSA-N 0 0 441.528 3.114 10 0 IGAERN CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000026737154 563036144 /nfs/dbraw/zinc/03/61/44/563036144.db2.gz PNRWOFORTRJIMC-FCHUYYIVSA-N 0 0 439.556 3.191 10 0 IGAERN Cc1cc(=O)oc2cc(OCC(=O)NN3C(=O)CS[C@@H]3c3ccc(Cl)cc3)ccc12 ZINC000034310820 563086130 /nfs/dbraw/zinc/08/61/30/563086130.db2.gz LEOTZYYJWJBQHV-OAQYLSRUSA-N 0 0 444.896 3.439 10 0 IGAERN Cc1nc(SCc2ccc(C(=O)NC[C@H]3CCCO3)cc2)nc(N2CCOCC2)c1C ZINC000036064077 568944849 /nfs/dbraw/zinc/94/48/49/568944849.db2.gz ALQHPCNBVBSVPL-HXUWFJFHSA-N 0 0 442.585 3.131 10 0 IGAERN CC[C@@H](C)NC(=O)[C@@H](NC(=O)c1cccc(OC)c1)C1CCN(C(=O)C2CCCC2)CC1 ZINC000036211127 568977164 /nfs/dbraw/zinc/97/71/64/568977164.db2.gz XBEQIEJDKOATNK-VGSWGCGISA-N 0 0 443.588 3.137 10 0 IGAERN COc1ccc(CNC(=O)N2CCN(c3cc(-c4cccc(OC)c4)ncn3)CC2)cc1 ZINC000065007740 569087758 /nfs/dbraw/zinc/08/77/58/569087758.db2.gz MIAKEZVGWFYMBI-UHFFFAOYSA-N 0 0 433.512 3.193 10 0 IGAERN CCNC(=O)NC[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)Nc1cccc(C)c1 ZINC000006874881 569094965 /nfs/dbraw/zinc/09/49/65/569094965.db2.gz UFKPHQCMMSPRSJ-IBGZPJMESA-N 0 0 426.517 3.463 10 0 IGAERN COC(=O)c1cccc(NC(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1 ZINC000065185981 569114603 /nfs/dbraw/zinc/11/46/03/569114603.db2.gz DJEVTMCJRQIPEB-UHFFFAOYSA-N 0 0 433.468 3.411 10 0 IGAERN COC(=O)c1cc(Cl)nc(Oc2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)c1 ZINC000498045391 569154772 /nfs/dbraw/zinc/15/47/72/569154772.db2.gz MZCCQCGXWAWUIH-UHFFFAOYSA-N 0 0 449.895 3.161 10 0 IGAERN CCN1CCN(C(=O)c2cccc(Cn3c(C)cs/c3=N\C(=O)c3ccco3)c2)CC1 ZINC000037436759 569196190 /nfs/dbraw/zinc/19/61/90/569196190.db2.gz YTLWYIBXOCORDI-VHXPQNKSSA-N 0 0 438.553 3.018 10 0 IGAERN CCOC1=CC2=CC[C@H]3[C@@H]4CC[C@](O)(C(=O)COC(C)=O)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CC1 ZINC000077270505 569293145 /nfs/dbraw/zinc/29/31/45/569293145.db2.gz LTZPBSFTQWYRFP-WEXULQILSA-N 0 0 432.557 3.314 10 0 in-vitro IGAERN Cc1nc(C(C)C)c(Cc2c(F)cccc2Cl)c(N2CCN(S(C)(=O)=O)CC2)n1 ZINC000096317873 569393670 /nfs/dbraw/zinc/39/36/70/569393670.db2.gz PDZGLSAQZZAPPV-UHFFFAOYSA-N 0 0 440.972 3.373 10 0 IGAERN Cc1cc(=O)nc2c3ccccc3n([C@H](C)C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)n21 ZINC000009251454 569515868 /nfs/dbraw/zinc/51/58/68/569515868.db2.gz RALHGNIYBIJUJJ-JKSUJKDBSA-N 0 0 432.480 3.167 10 0 IGAERN COc1ccc(Cn2c(CCC(=O)NCc3ccc(C)cc3)nc3ncccc3c2=O)cc1 ZINC000009407592 569530212 /nfs/dbraw/zinc/53/02/12/569530212.db2.gz LUAVIMJYLHBHRZ-UHFFFAOYSA-N 0 0 442.519 3.406 10 0 IGAERN CCOC(=O)c1c(=O)c2ccc(Br)c(OC)c2n(C2CC2)c1[S@@](C)=O ZINC000035090237 569586728 /nfs/dbraw/zinc/58/67/28/569586728.db2.gz WKABPOOLYPPVHI-VWLOTQADSA-N 0 0 428.304 3.022 10 0 IGAERN Cc1cc(F)ccc1-n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C[C@@H](C)[NH2+][C@@H](C)C3)cc21 ZINC000026746956 132225749 /nfs/dbraw/zinc/22/57/49/132225749.db2.gz YXOXXCCLXWLWBV-OKILXGFUSA-N 0 0 427.451 3.462 10 0 IGAERN C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4F)c3c2F)C[C@@H](C)[NH2+]1 ZINC000032051919 132226212 /nfs/dbraw/zinc/22/62/12/132226212.db2.gz DENFGZRZUOJXKX-GHMZBOCLSA-N 0 0 449.404 3.432 10 0 IGAERN C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4F)c3c2F)C[C@H](C)[NH2+]1 ZINC000032051922 132226432 /nfs/dbraw/zinc/22/64/32/132226432.db2.gz DENFGZRZUOJXKX-PHIMTYICSA-N 0 0 449.404 3.432 10 0 IGAERN CC(C)n1cnc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC=C(c4ccccc4)CC3)C2)c1 ZINC000035428703 520047547 /nfs/dbraw/zinc/04/75/47/520047547.db2.gz IUOKFRVHWIAQBW-NRFANRHFSA-N 0 0 442.585 3.181 10 0 IGAERN CC1(C(=O)NCc2ccc3c(c2)OCO3)CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000035482822 520225257 /nfs/dbraw/zinc/22/52/57/520225257.db2.gz PFVOVZKNHNZUBM-UHFFFAOYSA-N 0 0 444.915 3.393 10 0 IGAERN CC1([C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56CC5(CC[C@]6(C)[C@H]4CC[C@@]32C)OCCO5)OCCO1 ZINC000035644176 520780204 /nfs/dbraw/zinc/78/02/04/520780204.db2.gz DJFFGYOVKDHICP-DKJCRGGTSA-N 0 0 434.573 3.398 10 0 in-vitro IGAERN CCN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000041085530 521401872 /nfs/dbraw/zinc/40/18/72/521401872.db2.gz AXPSMEVTHQSFBN-UHFFFAOYSA-N 0 0 426.907 3.248 10 0 IGAERN CCCN(C[C@H]1CCCO1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O ZINC000011997820 521677873 /nfs/dbraw/zinc/67/78/73/521677873.db2.gz KWFAEQDXKPIZAG-GJZUVCINSA-N 0 0 449.551 3.086 10 0 IGAERN CCS(=O)(=O)Nc1cc2nc(-c3ccccc3)n(C)c2c(C(=O)NCCSC)c1 ZINC000012151385 521684391 /nfs/dbraw/zinc/68/43/91/521684391.db2.gz JUMGHMLROYRDLX-UHFFFAOYSA-N 0 0 432.571 3.095 10 0 IGAERN COC(=O)CCC(=O)NCc1nc(-c2ccccc2NC(=O)Cc2ccccc2)oc1C ZINC000012195963 522942292 /nfs/dbraw/zinc/94/22/92/522942292.db2.gz AMLXGRSZXCOPFC-UHFFFAOYSA-N 0 0 435.480 3.401 10 0 IGAERN COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)c2ccc(-n3cnnn3)cc2)cc1 ZINC000012753396 523352023 /nfs/dbraw/zinc/35/20/23/523352023.db2.gz RTBCIMVTQOPVNT-OAQYLSRUSA-N 0 0 443.511 3.300 10 0 IGAERN CC[C@H]1Oc2ccc(NC(=O)Cc3ccc(OC)cc3)cc2CN(CCCOC)C1=O ZINC000035883827 523420059 /nfs/dbraw/zinc/42/00/59/523420059.db2.gz YGFXBOQMTDZEHJ-OAQYLSRUSA-N 0 0 426.513 3.413 10 0 IGAERN COC(=O)[C@@H](NC(=O)C1CCN(c2nc(C)c3ccc(OC)cc3n2)CC1)c1ccccc1 ZINC000014887062 523602426 /nfs/dbraw/zinc/60/24/26/523602426.db2.gz QENMPHLEJLIDCJ-QFIPXVFZSA-N 0 0 448.523 3.194 10 0 IGAERN COc1ccccc1CNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N(C)C)c1=O ZINC000012219035 524483227 /nfs/dbraw/zinc/48/32/27/524483227.db2.gz DDLMEEWSSYNDQC-UHFFFAOYSA-N 0 0 425.529 3.069 10 0 IGAERN C[C@@H]1CN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CC3CCCCC3)C2=O)C[C@H](C)O1 ZINC000012097134 524794789 /nfs/dbraw/zinc/79/47/89/524794789.db2.gz SATFHHMHZFYXJY-CEYNDMKZSA-N 0 0 426.557 3.290 10 0 IGAERN Cc1cc2n(n1)CCC(=O)N2Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1 ZINC000020938389 525664246 /nfs/dbraw/zinc/66/42/46/525664246.db2.gz UWTUZHWGMAUZIP-KRWDZBQOSA-N 0 0 446.507 3.391 10 0 IGAERN COc1cccc(C(=O)N2C[C@@H](c3ccc(OC)cc3OC)[C@H](C(=O)N3CCCC3)C2)c1 ZINC000036062235 525808609 /nfs/dbraw/zinc/80/86/09/525808609.db2.gz BKVVHGOVKAUBKK-FCHUYYIVSA-N 0 0 438.524 3.191 10 0 IGAERN O=C([C@@H]1[C@@H](c2ccccc2)NC(=O)N[C@@]1(O)c1ccc(Br)cc1)C(F)(F)F ZINC000035023539 526517824 /nfs/dbraw/zinc/51/78/24/526517824.db2.gz PDJFBFJSCSKTHV-JJRVBVJISA-N 0 0 443.219 3.396 10 0 IGAERN O=C(c1ccc(F)cc1)N(CCN1CCOCC1)Cc1nccn1Cc1ccc(F)cc1 ZINC000035979541 526688798 /nfs/dbraw/zinc/68/87/98/526688798.db2.gz LEDSPGRMEJEUHP-UHFFFAOYSA-N 0 0 440.494 3.184 10 0 IGAERN O=C(NCc1ccco1)c1cccc(CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)c1 ZINC000035459331 526780146 /nfs/dbraw/zinc/78/01/46/526780146.db2.gz RMTGSUPMPGDQFB-QFIPXVFZSA-N 0 0 429.476 3.361 10 0 IGAERN Cc1nc2nc(SCC(=O)NC[C@H]3CCCO3)nn2c(C)c1Cc1ccccc1Cl ZINC000003638238 555942725 /nfs/dbraw/zinc/94/27/25/555942725.db2.gz KAAABYUMLYVYHK-MRXNPFEDSA-N 0 0 445.976 3.373 10 0 IGAERN COc1cccc(CNC(=O)N(C)Cc2nc3cc(C(=O)N4CCCC4)ccc3n2C)c1 ZINC000065008189 556297834 /nfs/dbraw/zinc/29/78/34/556297834.db2.gz UGNBJGMAAATCCF-UHFFFAOYSA-N 0 0 435.528 3.160 10 0 IGAERN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCC(=O)Nc2cc(F)ccc21 ZINC000072290777 556487669 /nfs/dbraw/zinc/48/76/69/556487669.db2.gz XLLCRMNXPMJNCJ-UHFFFAOYSA-N 0 0 445.516 3.298 10 0 IGAERN Cc1ccc(Cn2c(=O)c(N3CCC[C@@H](C(=O)NC4CCCC4)C3)nc3cccnc32)cc1 ZINC000033259646 557329788 /nfs/dbraw/zinc/32/97/88/557329788.db2.gz RTVSSKDHWOUPJP-HXUWFJFHSA-N 0 0 445.567 3.423 10 0 IGAERN CCC(=O)Nc1cc(-c2ccc(CC)cc2)nn(CC(=O)Nc2ccccc2OC)c1=O ZINC000045896436 557545902 /nfs/dbraw/zinc/54/59/02/557545902.db2.gz GGTSAAMSHUSNRG-UHFFFAOYSA-N 0 0 434.496 3.469 10 0 IGAERN CCC(=O)O[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 ZINC000013648130 562998840 /nfs/dbraw/zinc/99/88/40/562998840.db2.gz UPFVFWZGNRKYFG-ZWLNRFIDSA-N 0 0 446.496 3.390 10 0 IGAERN C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000029556918 563082111 /nfs/dbraw/zinc/08/21/11/563082111.db2.gz UHIXWHUVLCAJQL-ODXCJYRJSA-N 0 0 431.830 3.069 10 0 IGAERN [NH3+]C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H]1c1ccccc1 ZINC000040491974 563104091 /nfs/dbraw/zinc/10/40/91/563104091.db2.gz WOQXJNGTAUWRIE-YOEHRIQHSA-N 0 0 439.462 3.492 10 0 IGAERN COCCNc1c(-c2cccc(C)c2)nc2sc(C(=O)N3CCN(C)CC3)c(C)n21 ZINC000064761217 568952295 /nfs/dbraw/zinc/95/22/95/568952295.db2.gz RCHDWUHOENFGLU-UHFFFAOYSA-N 0 0 427.574 3.126 10 0 IGAERN Cc1s/c(=N\C(=O)c2ccco2)n(Cc2ccccc2C(=O)NC[C@H]2CCCO2)c1C ZINC000037428021 569196044 /nfs/dbraw/zinc/19/60/44/569196044.db2.gz JTPXQQDHAMEWHM-LIJORCRASA-N 0 0 439.537 3.458 10 0 IGAERN COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)c(C)c1 ZINC000019781677 193918161 /nfs/dbraw/zinc/91/81/61/193918161.db2.gz VSGIWHPKSFGFFY-KRWDZBQOSA-N 0 0 428.533 3.007 10 0 IGAERN Cc1c2cc(S(=O)(=O)N3CCOCC3)ccc2oc1C(=O)N1CCCc2ccccc21 ZINC000003047641 132260957 /nfs/dbraw/zinc/26/09/57/132260957.db2.gz COACEXIOFBENHB-UHFFFAOYSA-N 0 0 440.521 3.355 10 0 IGAERN O=C1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1 ZINC000004056694 132269065 /nfs/dbraw/zinc/26/90/65/132269065.db2.gz IUPZFCVGOOAMMD-UHFFFAOYSA-N 0 0 439.459 3.101 10 0 IGAERN CN(Cc1ccncn1)C(=O)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 ZINC000011767791 132339374 /nfs/dbraw/zinc/33/93/74/132339374.db2.gz UTKQJSUZNJSWGF-IBGZPJMESA-N 0 0 428.540 3.297 10 0 IGAERN CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCC[C@@](C)(C(=O)NCc2ccccc2)C1 ZINC000035526963 519713911 /nfs/dbraw/zinc/71/39/11/519713911.db2.gz GDTINYODCZMJNJ-HSZRJFAPSA-N 0 0 443.569 3.061 10 0 IGAERN CC(=O)Nc1ccc2c(c1)CN(C(=O)c1cccc(Cl)c1)[C@@H](C(=O)N1CCCC1)C2 ZINC000065167239 519734540 /nfs/dbraw/zinc/73/45/40/519734540.db2.gz JIPNIMLBCZWGQB-OAQYLSRUSA-N 0 0 425.916 3.488 10 0 IGAERN CC(C)c1cc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)no1 ZINC000012439956 519831437 /nfs/dbraw/zinc/83/14/37/519831437.db2.gz QBCBRBWLHLFTMK-IBGZPJMESA-N 0 0 439.560 3.174 10 0 IGAERN CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2nc3cc(Cl)ccc3[nH]2)c1=O ZINC000012246382 519901039 /nfs/dbraw/zinc/90/10/39/519901039.db2.gz KHUPFGDZRIXDDJ-UHFFFAOYSA-N 0 0 441.919 3.173 10 0 IGAERN CC(C)n1cc(C(=O)NC2CCCCCC2)c(=O)c(C(=O)N2CCCC[C@H]2CCO)c1 ZINC000012333837 519940395 /nfs/dbraw/zinc/94/03/95/519940395.db2.gz GOFHSPDSLGSERF-IBGZPJMESA-N 0 0 431.577 3.259 10 0 IGAERN CCN1C(=O)C[C@@](CC(=O)N(C)Cc2ccc(-n3cccn3)cc2)(c2ccccc2C)C1=O ZINC000014887922 521522876 /nfs/dbraw/zinc/52/28/76/521522876.db2.gz KEVZKOXZORNTHF-SANMLTNESA-N 0 0 444.535 3.246 10 0 IGAERN COC(=O)c1cc(CNC(=O)CCc2cccnc2)cc(NC(=O)c2cccc(OC)c2)c1 ZINC000012452506 521849352 /nfs/dbraw/zinc/84/93/52/521849352.db2.gz XMYPMWIZXBTCIH-UHFFFAOYSA-N 0 0 447.491 3.378 10 0 IGAERN COc1ccc(C(=O)N2C[C@@H](C(=O)N3CCCC3)[C@@H](c3ccc(OC)cc3OC)C2)cc1 ZINC000036062175 523667959 /nfs/dbraw/zinc/66/79/59/523667959.db2.gz WNHFJGVBXBZJLE-FGZHOGPDSA-N 0 0 438.524 3.191 10 0 IGAERN COCCNC(=O)[C@@H]1COC2(CCC(C)CC2)N1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000035981522 523913809 /nfs/dbraw/zinc/91/38/09/523913809.db2.gz WVHGHOVDUHZOBQ-WSGJVKOYSA-N 0 0 428.451 3.215 10 0 IGAERN CCc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)c2csnn2)cc1 ZINC000035313139 524041225 /nfs/dbraw/zinc/04/12/25/524041225.db2.gz LBNOOFYYEWBWDZ-PKOBYXMFSA-N 0 0 430.574 3.378 10 0 IGAERN COc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2c3ccc(C)cc3C[C@H]2C)s1 ZINC000020486336 524360166 /nfs/dbraw/zinc/36/01/66/524360166.db2.gz XULJSVKRCHHOFB-CYBMUJFWSA-N 0 0 444.538 3.247 10 0 IGAERN C[C@@H]1CN(C(=O)c2cc3ccsc3n2CCCc2ccccc2)CCN1S(C)(=O)=O ZINC000035844527 524857876 /nfs/dbraw/zinc/85/78/76/524857876.db2.gz FAFINPYFSKQXKP-QGZVFWFLSA-N 0 0 445.610 3.442 10 0 IGAERN COc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(-c4cccc(F)c4)n3)CC2)cc1 ZINC000035891300 525039889 /nfs/dbraw/zinc/03/98/89/525039889.db2.gz LRONSYZKZXOWAF-UHFFFAOYSA-N 0 0 442.516 3.111 10 0 IGAERN COc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NC[C@@H]1CCCO1)N(C1CCCCC1)C3=O ZINC000021782099 525645523 /nfs/dbraw/zinc/64/55/23/525645523.db2.gz XDSWGMOCYBYEJM-NBGIEHNGSA-N 0 0 439.556 3.492 10 0 IGAERN Cc1c(C)n(C2CCCC2)c2ncnc(OC3CCN(C(=O)CN4CCCC4=O)CC3)c12 ZINC000072336021 525680302 /nfs/dbraw/zinc/68/03/02/525680302.db2.gz VEXZBMJZXXRQFK-UHFFFAOYSA-N 0 0 439.560 3.155 10 0 IGAERN COc1cccc(C(=O)N2C[C@H](C(=O)NCC(C)C)[C@H](c3cc(OC)ccc3OC)C2)c1 ZINC000036045275 525810437 /nfs/dbraw/zinc/81/04/37/525810437.db2.gz CEPCWXYEUDZFDU-VXKWHMMOSA-N 0 0 440.540 3.340 10 0 IGAERN O=C(CCNS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1)NCc1ccccc1 ZINC000020510490 526512068 /nfs/dbraw/zinc/51/20/68/526512068.db2.gz KLPKRNCBBFXEKD-UHFFFAOYSA-N 0 0 434.521 3.215 10 0 IGAERN Cc1nonc1CN(C)C(=O)[C@H]1CC12CCN(C(=O)c1ccc(OC(C)C)cc1)CC2 ZINC000012512941 526702450 /nfs/dbraw/zinc/70/24/50/526702450.db2.gz 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CC(C)[C@@H](NC(=O)c1ccco1)C(=O)O[C@@H](C)C(=O)Nc1ncc(Cl)cc1Cl ZINC000002643174 562929041 /nfs/dbraw/zinc/92/90/41/562929041.db2.gz XIVCFSOZYSIERX-IINYFYTJSA-N 0 0 428.272 3.306 10 0 IGAERN CC(C)[C@@H](NC(=O)c1ccco1)C(=O)O[C@H](C)C(=O)Nc1ncc(Cl)cc1Cl ZINC000002643176 562929095 /nfs/dbraw/zinc/92/90/95/562929095.db2.gz XIVCFSOZYSIERX-QMTHXVAHSA-N 0 0 428.272 3.306 10 0 IGAERN C[C@H]([NH3+])[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(F)(F)F)C1 ZINC000009133362 562967756 /nfs/dbraw/zinc/96/77/56/562967756.db2.gz FMCDYELTNVWSIK-UWVGGRQHSA-N 0 0 427.398 3.366 10 0 IGAERN Cc1cc(=O)oc2cc(OCC(=O)NN3C(=O)CS[C@H]3c3ccc(Cl)cc3)ccc12 ZINC000034310818 563086108 /nfs/dbraw/zinc/08/61/08/563086108.db2.gz LEOTZYYJWJBQHV-NRFANRHFSA-N 0 0 444.896 3.439 10 0 IGAERN CCn1c2cccnc2n([C@H]2CCCN(c3cc(-c4ccc(F)cc4)nc(N)n3)C2)c1=O ZINC000043203710 563119523 /nfs/dbraw/zinc/11/95/23/563119523.db2.gz GOAHJOYNOINZBH-KRWDZBQOSA-N 0 0 433.491 3.238 10 0 IGAERN CCC[C@@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[nH]1 ZINC000036206933 568972645 /nfs/dbraw/zinc/97/26/45/568972645.db2.gz NFLXGNOVJKQLKB-MRXNPFEDSA-N 0 0 429.542 3.243 10 0 IGAERN O=C(Cn1c(=O)c2cc(-c3cccs3)nn2c2ncccc21)N1CCc2ccccc21 ZINC000065240261 569120729 /nfs/dbraw/zinc/12/07/29/569120729.db2.gz ANBUXOZMJDODLR-UHFFFAOYSA-N 0 0 427.489 3.362 10 0 IGAERN COCCN=C1Nc2ccccc2CN[C@]12CCN(C(=O)c1cc(Cl)ccc1OC)C2 ZINC000065265780 569127328 /nfs/dbraw/zinc/12/73/28/569127328.db2.gz KOCXHYTYALGWPP-QHCPKHFHSA-N 0 0 442.947 3.003 10 0 IGAERN COc1cc(Cn2c(C(=O)NCCN3CCOCC3)cc3sc(C)cc32)cc(OC)c1 ZINC000037541480 569199313 /nfs/dbraw/zinc/19/93/13/569199313.db2.gz TYCAFZSBQHRAGO-UHFFFAOYSA-N 0 0 443.569 3.139 10 0 IGAERN CCS(=O)(=O)Nc1cc2c(cc1C)n(S(=O)(=O)CC)c1c2C(=O)CC(C)(C)C1 ZINC000008870455 569480670 /nfs/dbraw/zinc/48/06/70/569480670.db2.gz TZYKSJYQJUZCFM-UHFFFAOYSA-N 0 0 426.560 3.064 10 0 IGAERN O=C(NCc1ccncc1)c1nnc(N2CCN(c3ccccc3F)CC2)c2ccccc21 ZINC000034837478 569586749 /nfs/dbraw/zinc/58/67/49/569586749.db2.gz FSVUGBRXHSBHRO-UHFFFAOYSA-N 0 0 442.498 3.421 10 0 IGAERN COc1cccc(CNC(=O)CN2c3ncccc3N=C(c3ccccc3)CC2=O)c1OC ZINC000101881899 569586994 /nfs/dbraw/zinc/58/69/94/569586994.db2.gz KPPXYEODWCKSFU-UHFFFAOYSA-N 0 0 444.491 3.273 10 0 IGAERN COC[C@H](Cc1cc2c(c(OC)c1)OCO2)[C@H](COC)Cc1cc(OC)c(O)c(OC)c1 ZINC000014616695 291356795 /nfs/dbraw/zinc/35/67/95/291356795.db2.gz RYZNPFYAGDHZDT-ROUUACIJSA-N 0 0 448.512 3.457 10 0 biogenic,in-vitro IGAERN C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@H](C)[NH2+]1 ZINC000032016648 132226247 /nfs/dbraw/zinc/22/62/47/132226247.db2.gz CTWGYQIEMLEBCD-TXEJJXNPSA-N 0 0 431.414 3.293 10 0 IGAERN C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4F)c3c2F)C[C@H](C)[NH2+]1 ZINC000032051929 132226401 /nfs/dbraw/zinc/22/64/01/132226401.db2.gz DENFGZRZUOJXKX-QWRGUYRKSA-N 0 0 449.404 3.432 10 0 IGAERN CC(C)Cn1cc(C(=O)NCc2cn3ccccc3n2)c(=O)c(C(=O)N2CCCCCC2)c1 ZINC000012151180 519498959 /nfs/dbraw/zinc/49/89/59/519498959.db2.gz LPGVBNSEDIGLNI-UHFFFAOYSA-N 0 0 449.555 3.098 10 0 IGAERN CC(=O)Nc1ccc(CN2CC(=O)N(C(C)C)C[C@@H](OCc3ccc(F)cc3)C2)cc1 ZINC000014541162 519715845 /nfs/dbraw/zinc/71/58/45/519715845.db2.gz QEVZNHNTWMRGJF-QHCPKHFHSA-N 0 0 427.520 3.422 10 0 IGAERN CC(C)n1cnc2nc(COc3ccccc3NC(=O)COc3ccccc3)cc(=O)n21 ZINC000041077161 520052894 /nfs/dbraw/zinc/05/28/94/520052894.db2.gz JSQGLRAORRPDAQ-UHFFFAOYSA-N 0 0 433.468 3.068 10 0 IGAERN CCOC(=O)[C@@H]1CCCN(Cc2nnn(-c3cc(F)cc(F)c3)c2-c2ccncc2)C1 ZINC000057345255 521117524 /nfs/dbraw/zinc/11/75/24/521117524.db2.gz HRKXXBNGEZOVPL-MRXNPFEDSA-N 0 0 427.455 3.383 10 0 IGAERN CCOCCCN(CC(=O)N(Cc1ccco1)Cc1ccc2c(c1)OCO2)C(=O)C1CC1 ZINC000035767630 521704963 /nfs/dbraw/zinc/70/49/63/521704963.db2.gz PUKFSOXLKOZPFH-UHFFFAOYSA-N 0 0 442.512 3.202 10 0 IGAERN CCc1nc2c(c(C)nn2-c2ccc(OC)cc2)c(N2CCN(C(=O)CC(C)C)CC2)n1 ZINC000035990281 522468039 /nfs/dbraw/zinc/46/80/39/522468039.db2.gz QTBGAEMWAQWOLB-UHFFFAOYSA-N 0 0 436.560 3.390 10 0 IGAERN COC(=O)CC1=CC(=O)N(CC(=O)N2CCOc3ccc(C)cc32)c2cc(C)c(C)cc2N1 ZINC000035552503 522933812 /nfs/dbraw/zinc/93/38/12/522933812.db2.gz MJKNQCXJLVCHTG-UHFFFAOYSA-N 0 0 449.507 3.243 10 0 IGAERN COC(=O)CCC(=O)NC[C@@H]1Cc2cc(Cl)cc(-c3ccc(C(=O)OC)cc3)c2O1 ZINC000014992712 522943380 /nfs/dbraw/zinc/94/33/80/522943380.db2.gz OISQJMZLFZGLRA-KRWDZBQOSA-N 0 0 431.872 3.167 10 0 IGAERN CN(Cc1ccccc1)C(=O)c1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1 ZINC000033292308 523341414 /nfs/dbraw/zinc/34/14/14/523341414.db2.gz DAKXQBXMDCKXFR-UHFFFAOYSA-N 0 0 440.525 3.183 10 0 IGAERN CC[C@@H]1Oc2ccc(NC(=O)Cc3ccc(OC)cc3)cc2CN(CCCOC)C1=O ZINC000035883829 523607436 /nfs/dbraw/zinc/60/74/36/523607436.db2.gz YGFXBOQMTDZEHJ-NRFANRHFSA-N 0 0 426.513 3.413 10 0 IGAERN CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](N1CCN(c3ccc(C(C)=O)cc3)CC1)C2 ZINC000014543072 523609436 /nfs/dbraw/zinc/60/94/36/523609436.db2.gz YELIJMQMJIRMBC-QFIPXVFZSA-N 0 0 449.599 3.021 10 0 IGAERN COc1ccc(C(=O)N(CC(=O)N(Cc2ccco2)C[C@H]2CCCO2)C(C)C)c(OC)c1 ZINC000035765331 523610893 /nfs/dbraw/zinc/61/08/93/523610893.db2.gz FBUKXMSTYPWFGO-HXUWFJFHSA-N 0 0 444.528 3.355 10 0 IGAERN COCCN(CCC(=O)NC1CC1)C(=O)c1cc(-c2ccc(Cl)cc2Cl)on1 ZINC000036013678 523691825 /nfs/dbraw/zinc/69/18/25/523691825.db2.gz NGVNOVOQBFPBAL-UHFFFAOYSA-N 0 0 426.300 3.406 10 0 IGAERN O=C([C@@H]1CCN(c2ccc(Br)cc2)C1=O)N1CCN(Cc2ccccc2)CC1 ZINC000034676284 526481117 /nfs/dbraw/zinc/48/11/17/526481117.db2.gz SLEFHJIJCSEHSV-FQEVSTJZSA-N 0 0 442.357 3.146 10 0 IGAERN O=C(c1ccc2c3c(cccc31)CC2)[C@@H]1CCCN(C(=O)c2ccnc(-n3cnnn3)c2)C1 ZINC000014967320 526731103 /nfs/dbraw/zinc/73/11/03/526731103.db2.gz NQAVEPXKBDXSMH-LJQANCHMSA-N 0 0 438.491 3.044 10 0 IGAERN Cc1nc(N2CCC[C@H](C(=O)N3CCCCCCC3)C2)nc2cc(S(C)(=O)=O)ccc12 ZINC000011869226 526965909 /nfs/dbraw/zinc/96/59/09/526965909.db2.gz CKYCHUHWEZPGNP-SFHVURJKSA-N 0 0 444.601 3.351 10 0 IGAERN O=C(C[C@H]1C(=O)NCCN1C1Cc2ccccc2C1)NC(c1ccccc1)c1ccccc1 ZINC000012454779 527151428 /nfs/dbraw/zinc/15/14/28/527151428.db2.gz XXPDHTIJTMCIEY-VWLOTQADSA-N 0 0 439.559 3.250 10 0 IGAERN NS(=O)(=O)c1ccc(NC(=O)c2cc(Br)c(Br)s2)cc1 ZINC000015270119 527316231 /nfs/dbraw/zinc/31/62/31/527316231.db2.gz FQAUOQQVHOOHHY-UHFFFAOYSA-N 0 0 440.138 3.173 10 0 IGAERN CN1CC(=O)NC(=O)N1c1cc(Cl)c(Oc2ccc(S(C)(=O)=O)cc2)c(Cl)c1 ZINC000000538388 536331645 /nfs/dbraw/zinc/33/16/45/536331645.db2.gz AQAZEGOUFUGKBP-UHFFFAOYSA-N 0 0 444.296 3.092 10 0 in-man IGAERN O=C(c1cccs1)N1CCO[C@H](CN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000034667037 555791339 /nfs/dbraw/zinc/79/13/39/555791339.db2.gz SRXKTIICXRCOGE-GOSISDBHSA-N 0 0 439.503 3.430 10 0 IGAERN CC(C)N(C)c1nc(N2CCOCC2)nc2c1CN(C(=O)Nc1cccc(Cl)c1)CC2 ZINC000034676845 555794935 /nfs/dbraw/zinc/79/49/35/555794935.db2.gz ODHGZBWDANRRHW-UHFFFAOYSA-N 0 0 444.967 3.401 10 0 IGAERN COc1ccc(C(=O)N2CCC(c3nc(C(=O)N4CCCC4)c(C)o3)CC2)cc1OC ZINC000065232221 556446974 /nfs/dbraw/zinc/44/69/74/556446974.db2.gz DIPBWGVBGZOONR-UHFFFAOYSA-N 0 0 427.501 3.256 10 0 IGAERN O=C(NCc1ccncc1)[C@@H]1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 ZINC000064958757 556829657 /nfs/dbraw/zinc/82/96/57/556829657.db2.gz FOGLYOMHSSLERK-LJQANCHMSA-N 0 0 430.487 3.463 10 0 IGAERN CCOc1ccc(-n2c(CN3CCN(C(=O)N[C@H](C)CC)CC3)nc3cccnc32)cc1 ZINC000047147551 557517789 /nfs/dbraw/zinc/51/77/89/557517789.db2.gz CXQWGOVBOLHQIZ-GOSISDBHSA-N 0 0 436.560 3.445 10 0 IGAERN C[C@@H]([NH3+])[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(F)(F)F)C1 ZINC000003784561 562937765 /nfs/dbraw/zinc/93/77/65/562937765.db2.gz FMCDYELTNVWSIK-NXEZZACHSA-N 0 0 427.398 3.366 10 0 IGAERN C[C@@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 ZINC000013977788 563014093 /nfs/dbraw/zinc/01/40/93/563014093.db2.gz WXZJALPRVRLDDJ-ZDUSSCGKSA-N 0 0 448.522 3.351 10 0 IGAERN C[C@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000029557628 563082236 /nfs/dbraw/zinc/08/22/36/563082236.db2.gz UHIXWHUVLCAJQL-FKIZINRSSA-N 0 0 431.830 3.069 10 0 IGAERN COc1ccc2c(c1)C[C@H](c1nc3ccc(-c4cn[nH]c4)cc3c(N(C)CCO)n1)CO2 ZINC000066099990 563158221 /nfs/dbraw/zinc/15/82/21/563158221.db2.gz GUPQPEYJXDUSJM-KRWDZBQOSA-N 0 0 431.496 3.176 10 0 IGAERN CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccc5c(c4)OCO5)c(C)c23)c1 ZINC000072177540 563166027 /nfs/dbraw/zinc/16/60/27/563166027.db2.gz ZZUQPSUYBUDXHW-UHFFFAOYSA-N 0 0 443.463 3.409 10 0 IGAERN COc1cc(NC(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)cc(OC)c1 ZINC000224268403 568917059 /nfs/dbraw/zinc/91/70/59/568917059.db2.gz XZAMTBMTYKXCHV-UHFFFAOYSA-N 0 0 434.500 3.464 10 0 IGAERN Cc1cccc(C(=O)N2CCC([C@@H](NC(=O)c3cccs3)C(=O)NCC(C)C)CC2)c1 ZINC000036209241 568973762 /nfs/dbraw/zinc/97/37/62/568973762.db2.gz PCWFLUKMCAASGQ-OAQYLSRUSA-N 0 0 441.597 3.480 10 0 IGAERN CC(C)[C@@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C1CCN(C(=O)Cc2ccccc2)CC1 ZINC000036212750 568976660 /nfs/dbraw/zinc/97/66/60/568976660.db2.gz QBKPVPQLRBTXDL-NLFFAJNJSA-N 0 0 449.595 3.427 10 0 IGAERN O=C(NCCn1nnc2cc(C(=O)N3CCCCC3)ccc21)Nc1ccc(F)cc1F ZINC000064956899 568999302 /nfs/dbraw/zinc/99/93/02/568999302.db2.gz DWRHPJWAQOXVAI-UHFFFAOYSA-N 0 0 428.443 3.157 10 0 IGAERN O=C(c1ccccc1Br)N1CCN(c2nc(CN3CCCC3)cs2)CC1 ZINC000065199998 569115092 /nfs/dbraw/zinc/11/50/92/569115092.db2.gz VUQXVRRGZWBQEX-UHFFFAOYSA-N 0 0 435.391 3.464 10 0 IGAERN CC[C@H]1S[C@H](c2cccc(F)c2)N(CCN2CCN(C(=O)c3ccco3)CC2)C1=O ZINC000096279368 569389332 /nfs/dbraw/zinc/38/93/32/569389332.db2.gz OXPLTMXUVVKMIJ-DENIHFKCSA-N 0 0 431.533 3.229 10 0 IGAERN O=C(Cn1c2c3ccccc3sc2c(=O)n(Cc2ccccc2)c1=O)NCc1ccco1 ZINC000009959623 569575164 /nfs/dbraw/zinc/57/51/64/569575164.db2.gz CEJWTGCURZYVCU-UHFFFAOYSA-N 0 0 445.500 3.336 10 0 IGAERN CC(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)C[C@@H]2OC(C)=O ZINC000004097870 291352798 /nfs/dbraw/zinc/35/27/98/291352798.db2.gz RNYBNBANBCQZON-PGQNDPHJSA-N 0 0 434.529 3.346 10 0 biogenic,in-vitro IGAERN CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@H](c2ccco2)C(F)(F)F)c1=O ZINC000012191109 519902057 /nfs/dbraw/zinc/90/20/57/519902057.db2.gz WDVVSGZWWKAVLY-LJQANCHMSA-N 0 0 447.413 3.273 10 0 IGAERN CCCCNC(=O)c1cn(Cc2ccco2)cc(C(=O)NCc2ccc(F)c(F)c2)c1=O ZINC000012457196 520689201 /nfs/dbraw/zinc/68/92/01/520689201.db2.gz MVPBIUAXHJTYMO-UHFFFAOYSA-N 0 0 443.450 3.228 10 0 IGAERN CCCCNC(=O)c1cn(Cc2ccco2)cc(C(=O)NCc2ccc(F)cc2)c1=O ZINC000012509588 520690406 /nfs/dbraw/zinc/69/04/06/520690406.db2.gz OMFQLQICAPWZKX-UHFFFAOYSA-N 0 0 425.460 3.089 10 0 IGAERN CCC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)NCc2cccnc2)CC1 ZINC000033069313 521193545 /nfs/dbraw/zinc/19/35/45/521193545.db2.gz APNGJGKVPVDLOU-UHFFFAOYSA-N 0 0 446.555 3.457 10 0 IGAERN CCCN(CC1CC1)C(=O)c1sc2ncnc(NC[C@@H]3CCS(=O)(=O)C3)c2c1C ZINC000014990784 521625291 /nfs/dbraw/zinc/62/52/91/521625291.db2.gz WQXNSGDQHKBJMB-HNNXBMFYSA-N 0 0 436.603 3.109 10 0 IGAERN CC[C@H]1Cn2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c(=O)c3c(C)ccc(c32)O1 ZINC000020926639 523408875 /nfs/dbraw/zinc/40/88/75/523408875.db2.gz LRGCOFAOEMDLPM-KRWDZBQOSA-N 0 0 436.508 3.471 10 0 IGAERN COc1ccc(C(=O)N2C[C@@H](c3ccc(OC)cc3OC)[C@H](C(=O)N3CCCC3)C2)cc1 ZINC000036062177 523670354 /nfs/dbraw/zinc/67/03/54/523670354.db2.gz WNHFJGVBXBZJLE-FCHUYYIVSA-N 0 0 438.524 3.191 10 0 IGAERN COCCN(CCC(=O)NC[C@@H]1CCCO1)C(=O)c1cc(-c2c(C)cc(C)cc2C)on1 ZINC000036015691 523690585 /nfs/dbraw/zinc/69/05/85/523690585.db2.gz SQQWVRCFXCQWOQ-IBGZPJMESA-N 0 0 443.544 3.041 10 0 IGAERN CNC(=O)[C@@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3c(C)cc(C)cc3C)c2)C1 ZINC000021710909 524081772 /nfs/dbraw/zinc/08/17/72/524081772.db2.gz BZGRXROYMGOCNQ-LJQANCHMSA-N 0 0 443.569 3.011 10 0 IGAERN COc1cccc([C@@H](CC(=O)NC2CCCC2)NS(=O)(=O)c2ccc(C)cc2)c1OC ZINC000020766147 524092458 /nfs/dbraw/zinc/09/24/58/524092458.db2.gz JKMPXOCEIUXOQU-HXUWFJFHSA-N 0 0 446.569 3.481 10 0 IGAERN Cc1cc(O)c(C(c2ccccc2Br)c2c(O)cc(C)n(C)c2=O)c(=O)n1C ZINC000016266907 525310898 /nfs/dbraw/zinc/31/08/98/525310898.db2.gz XASTWSMQBRJYEV-UHFFFAOYSA-N 0 0 445.313 3.055 10 0 IGAERN Cc1c(C(=O)N(C)Cc2nccs2)cnn1-c1nccc(-c2ccc3c(c2)OCO3)n1 ZINC000012455238 525558242 /nfs/dbraw/zinc/55/82/42/525558242.db2.gz OKGJJKBLELCLNF-UHFFFAOYSA-N 0 0 434.481 3.095 10 0 IGAERN Cc1nc2c(cc(-c3ccc(C)cc3)nc2C(=O)NC(C)C)n1[C@H]1CCS(=O)(=O)C1 ZINC000035682986 527096623 /nfs/dbraw/zinc/09/66/23/527096623.db2.gz GRWDSNLBQHHOPK-KRWDZBQOSA-N 0 0 426.542 3.213 10 0 IGAERN O=C(Cn1nc2n(c1=O)c1ccccc1c(=O)n2CCc1ccccc1)c1ccc(F)cc1 ZINC000035480084 527422041 /nfs/dbraw/zinc/42/20/41/527422041.db2.gz CQWZICNMYBSCNL-UHFFFAOYSA-N 0 0 442.450 3.076 10 0 IGAERN CCc1nc([C@@H](C)CC)nc(N2CCN(S(C)(=O)=O)CC2)c1Cc1ccc(F)cc1 ZINC000096316948 557198873 /nfs/dbraw/zinc/19/88/73/557198873.db2.gz NYRPXZMVSRVCRH-INIZCTEOSA-N 0 0 434.581 3.364 10 0 IGAERN CC(=O)O[C@@H]1[C@H](O)C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(c4c(cc2O)C(=O)NC4)O3)C1(C)C ZINC000103237887 560052363 /nfs/dbraw/zinc/05/23/63/560052363.db2.gz JOLITHWHEFIGDT-ZNHXSYRVSA-N 0 0 443.540 3.084 10 0 IGAERN CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(c3nc4ccc(OCC)cc4s3)C2)CC1 ZINC000006578069 562947982 /nfs/dbraw/zinc/94/79/82/562947982.db2.gz YWECOAAGZKQGCT-MRXNPFEDSA-N 0 0 446.573 3.212 10 0 IGAERN COc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccccc4OC)o3)CC2)cc1 ZINC000009639829 562974638 /nfs/dbraw/zinc/97/46/38/562974638.db2.gz YKTJBHCVNUFIDR-UHFFFAOYSA-N 0 0 429.498 3.322 10 0 IGAERN C[C@@H]([NH3+])[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(F)(F)F)C1 ZINC000013885184 563013751 /nfs/dbraw/zinc/01/37/51/563013751.db2.gz FMCDYELTNVWSIK-ZJUUUORDSA-N 0 0 427.398 3.366 10 0 IGAERN COC(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)c2noc4c2CCCC4)C3)nc1 ZINC000299771070 568756542 /nfs/dbraw/zinc/75/65/42/568756542.db2.gz RRBYUWXALZPIGF-MRXNPFEDSA-N 0 0 433.464 3.136 10 0 IGAERN Cc1ccc(-n2nc(C(=O)Nc3cccc(F)c3)c(=O)n(Cc3ccccc3F)c2=O)cc1 ZINC000036086570 568948946 /nfs/dbraw/zinc/94/89/46/568948946.db2.gz DNKJHQANAMBZHV-UHFFFAOYSA-N 0 0 448.429 3.281 10 0 IGAERN CC[C@H](C)NC(=O)[C@@H](NC(=O)c1cccc(OC)c1)C1CCN(C(=O)C2CCCC2)CC1 ZINC000036211128 568977104 /nfs/dbraw/zinc/97/71/04/568977104.db2.gz 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CC(=O)Nc1ccc(S(=O)(=O)N[C@H](CC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)C(C)C)cc1 ZINC000020766210 519731878 /nfs/dbraw/zinc/73/18/78/519731878.db2.gz NAQNKCIBWKFJBM-VAKZPMALSA-N 0 0 437.606 3.279 10 0 IGAERN CC(C)n1c(=O)c2sc(N3CCC(C)CC3)nc2n(CC(=O)Nc2ccccc2)c1=O ZINC000033141036 519920016 /nfs/dbraw/zinc/92/00/16/519920016.db2.gz AKWYJGZQQJTDBL-UHFFFAOYSA-N 0 0 441.557 3.076 10 0 IGAERN CC(C)n1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC=C(c4ccccc4)CC3)C2)c1 ZINC000035428706 520046886 /nfs/dbraw/zinc/04/68/86/520046886.db2.gz IUOKFRVHWIAQBW-OAQYLSRUSA-N 0 0 442.585 3.181 10 0 IGAERN CCC(=O)N(CCOC)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000035948681 521089239 /nfs/dbraw/zinc/08/92/39/521089239.db2.gz VJHMARRMYYOMKB-QGZVFWFLSA-N 0 0 443.525 3.040 10 0 IGAERN CCCC[C@@H]1CN(CCNC(=O)c2cccc(N3CCNC3=O)c2)Cc2ccccc2O1 ZINC000012098781 521115167 /nfs/dbraw/zinc/11/51/67/521115167.db2.gz LIXISPNBPGFYTF-JOCHJYFZSA-N 0 0 436.556 3.399 10 0 IGAERN COc1cc2c(cc1OC)[C@H]1CN(C(=O)Nc3ccc(F)c(F)c3F)CC(=O)N1CC2 ZINC000022671235 523054156 /nfs/dbraw/zinc/05/41/56/523054156.db2.gz SPFUQPVSFLHMJG-OAHLLOKOSA-N 0 0 435.402 3.095 10 0 IGAERN COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3ccccc3Cl)[nH]c2=O)cc1 ZINC000022720558 523250776 /nfs/dbraw/zinc/25/07/76/523250776.db2.gz GKGQDWRMGYNHCM-UHFFFAOYSA-N 0 0 442.888 3.285 10 0 IGAERN CCc1cc(CC)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)n1 ZINC000012518796 523786885 /nfs/dbraw/zinc/78/68/85/523786885.db2.gz OZHHSNVPLNKZOT-UHFFFAOYSA-N 0 0 447.326 3.089 10 0 IGAERN COc1ccc(CN2CCN(C3CCN(C(=O)COc4cccc(C)c4)CC3)C2=O)cc1 ZINC000035243904 524032020 /nfs/dbraw/zinc/03/20/20/524032020.db2.gz RUXLQAGZKIDHPH-UHFFFAOYSA-N 0 0 437.540 3.311 10 0 IGAERN Cc1ccc(C)c(NC(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)c1 ZINC000021090117 524156870 /nfs/dbraw/zinc/15/68/70/524156870.db2.gz YBVUDEOGOOPXJT-NRFANRHFSA-N 0 0 441.553 3.477 10 0 IGAERN Cc1ccc(CNC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)o1 ZINC000015865596 524552749 /nfs/dbraw/zinc/55/27/49/524552749.db2.gz 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O=C(c1ccc(CNc2c(=O)c(=O)c2N2CCCCC2)cc1)N1CCc2ccccc2C1 ZINC000021522978 526670167 /nfs/dbraw/zinc/67/01/67/526670167.db2.gz BYORBMGUHBWGHR-UHFFFAOYSA-N 0 0 429.520 3.084 10 0 IGAERN O=C(CCn1cncn1)NC[C@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1 ZINC000014889210 526687407 /nfs/dbraw/zinc/68/74/07/526687407.db2.gz XVABGMTXMQHRPJ-GOSISDBHSA-N 0 0 432.402 3.354 10 0 IGAERN O=C(c1cccc2c1C(=O)N(Cc1cccnc1)C2)N1CCN(Cc2ccccc2)CC1 ZINC000020216243 526780538 /nfs/dbraw/zinc/78/05/38/526780538.db2.gz WRNSZQCFYWQBGL-UHFFFAOYSA-N 0 0 426.520 3.196 10 0 IGAERN N[C@@H](Cc1ccccc1)C(=O)OCC1CCC(COC(=O)[C@@H](N)Cc2ccccc2)CC1 ZINC000022052406 527338114 /nfs/dbraw/zinc/33/81/14/527338114.db2.gz ABYPHTHVGDXHDS-MXXWWZHRSA-N 0 0 438.568 3.019 10 0 IGAERN O=C([O-])C1CC[NH+](Cc2nnn(-c3cccc(Br)c3)c2-c2ccncc2)CC1 ZINC000057344953 527565046 /nfs/dbraw/zinc/56/50/46/527565046.db2.gz PNSXWASDQUGWGN-UHFFFAOYSA-N 0 0 442.317 3.388 10 0 IGAERN CCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@@H]2c2ccc(C)cc2)C[C@H]1C ZINC000034829701 555911765 /nfs/dbraw/zinc/91/17/65/555911765.db2.gz LFIAHWXKMBMCNR-KOSHJBKYSA-N 0 0 425.598 3.473 10 0 IGAERN Cc1nc2nc(SCC(=O)NC[C@@H]3CCCO3)nn2c(C)c1Cc1ccccc1Cl ZINC000003638240 555942748 /nfs/dbraw/zinc/94/27/48/555942748.db2.gz KAAABYUMLYVYHK-INIZCTEOSA-N 0 0 445.976 3.373 10 0 IGAERN CC(=O)Nc1ccc(CN2CC(=O)N(C(C)C)C[C@H](OCc3ccc(F)cc3)C2)cc1 ZINC000014541163 556425547 /nfs/dbraw/zinc/42/55/47/556425547.db2.gz QEVZNHNTWMRGJF-HSZRJFAPSA-N 0 0 427.520 3.422 10 0 IGAERN O=C1Nc2ccccc2[C@@H]1c1c(-c2ccc(Br)cc2)[nH]c2[nH]c(=O)[nH]c(=O)c21 ZINC000101859243 557303796 /nfs/dbraw/zinc/30/37/96/557303796.db2.gz ITOAXJCWURYEKS-CYBMUJFWSA-N 0 0 437.253 3.058 10 0 IGAERN COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)N[C@@H](C)Cc3ccco3)CC2)c1C ZINC000045973974 557555926 /nfs/dbraw/zinc/55/59/26/557555926.db2.gz FZQKKJKNYTWFIH-AWEZNQCLSA-N 0 0 429.517 3.001 10 0 IGAERN O=C(c1cccc(OC(F)(F)F)c1)N1C[C@H]2C[C@@H]1[C@@H](NS(=O)(=O)c1cccs1)C2 ZINC000096095747 557721072 /nfs/dbraw/zinc/72/10/72/557721072.db2.gz 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3.218 10 0 IGAERN COc1ccc(-n2nc(N3CCC(C(=O)N[C@H](C)c4ccccc4)CC3)ccc2=O)cc1 ZINC000064927155 568986877 /nfs/dbraw/zinc/98/68/77/568986877.db2.gz UUFFTVVRNLMCMH-GOSISDBHSA-N 0 0 432.524 3.335 10 0 IGAERN Cc1cccc(CN2CCN(C3CCN(S(=O)(=O)c4cc(F)cc(F)c4)CC3)C2=O)c1 ZINC000064957039 568999255 /nfs/dbraw/zinc/99/92/55/568999255.db2.gz IUDHHRFJFKFYMH-UHFFFAOYSA-N 0 0 449.523 3.364 10 0 IGAERN O=C([O-])c1cc(NC(=O)c2cccs2)cnc1N1CCC(CC[NH+]2CCOCC2)CC1 ZINC000064978871 569078017 /nfs/dbraw/zinc/07/80/17/569078017.db2.gz GHQNCOQUDCQNPY-UHFFFAOYSA-N 0 0 444.557 3.032 10 0 IGAERN NC(=O)/C(=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1 ZINC000575441150 569177190 /nfs/dbraw/zinc/17/71/90/569177190.db2.gz JFBAVWVBLRIWHM-MLPAPPSSSA-N 0 0 428.296 3.256 10 0 IGAERN Cc1cc(N)c(N2CCOCC2)cc1NC(=O)c1cccc(I)c1 ZINC000226264236 569177961 /nfs/dbraw/zinc/17/79/61/569177961.db2.gz RVTVTPZBQVRWLW-UHFFFAOYSA-N 0 0 437.281 3.271 10 0 IGAERN COc1ccccc1CC(=O)N1CCc2n[nH]c(C(=O)N[C@@H]3CCCc4ccccc43)c2C1 ZINC000034797171 569586780 /nfs/dbraw/zinc/58/67/80/569586780.db2.gz COBACQOSVJNQMK-OAQYLSRUSA-N 0 0 444.535 3.353 10 0 IGAERN C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@H](C)[NH2+]1 ZINC000032016649 132226244 /nfs/dbraw/zinc/22/62/44/132226244.db2.gz CTWGYQIEMLEBCD-RYUDHWBXSA-N 0 0 431.414 3.293 10 0 IGAERN Cc1ccc2c(c1)N(CC(=O)N1CCN(c3nc4ccccc4s3)CC1)C(=O)[C@@H](C)O2 ZINC000001362209 132243573 /nfs/dbraw/zinc/24/35/73/132243573.db2.gz ZXGIWXJDNFGTFM-MRXNPFEDSA-N 0 0 436.537 3.067 10 0 aggregator IGAERN CC(C)COC(=O)[C@H]1[C@H]2C=C[C@]3(CN([C@@H](C)c4ccc(Br)cc4)C(=O)[C@@H]13)O2 ZINC000012469621 519750649 /nfs/dbraw/zinc/75/06/49/519750649.db2.gz DDFQFNJRRUYFJF-HUSRDKOHSA-N 0 0 434.330 3.491 10 0 IGAERN CCOCc1nn2c(nc(COC(=O)CSc3ccc(Cl)cc3)cc2=O)s1 ZINC000041078231 520219346 /nfs/dbraw/zinc/21/93/46/520219346.db2.gz CZKYKQVBOJGJJJ-UHFFFAOYSA-N 0 0 425.919 3.176 10 0 IGAERN CCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(C)s3)cc(-n3cnnn3)c2)CC1 ZINC000012191356 520569477 /nfs/dbraw/zinc/56/94/77/520569477.db2.gz SCJXUWCJRLNFNX-UHFFFAOYSA-N 0 0 425.514 3.115 10 0 IGAERN CCOC(=O)C1CCN(Cc2nnn(-c3cc(F)cc(F)c3)c2-c2ccncc2)CC1 ZINC000057345251 520576202 /nfs/dbraw/zinc/57/62/02/520576202.db2.gz GDODDYQWUSSSDM-UHFFFAOYSA-N 0 0 427.455 3.383 10 0 IGAERN CCOC(=O)c1[nH]c(C)c(C(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccc(F)cc2)c1C ZINC000035989707 521360587 /nfs/dbraw/zinc/36/05/87/521360587.db2.gz YHYRMFDUDIRZMK-SFHVURJKSA-N 0 0 430.476 3.451 10 0 IGAERN COc1ccc(C(=O)N2C[C@@H](c3cccc(OC)c3OC)[C@H](C(=O)NCC3CC3)C2)cc1 ZINC000036054516 523669167 /nfs/dbraw/zinc/66/91/67/523669167.db2.gz JMWVBYKGNIBYPL-LEWJYISDSA-N 0 0 438.524 3.094 10 0 IGAERN COc1ccc(C(=O)N2C[C@H](C(=O)NCC(C)C)[C@H](c3cccc(OC)c3OC)C2)cc1 ZINC000036054189 523672670 /nfs/dbraw/zinc/67/26/70/523672670.db2.gz ZSPHLKHKRIGXGF-SFTDATJTSA-N 0 0 440.540 3.340 10 0 IGAERN COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3c4cc(C)ccc4C[C@H]3C)s2)cc1 ZINC000041085447 523764108 /nfs/dbraw/zinc/76/41/08/523764108.db2.gz VMYFHLKUEVNIHH-CYBMUJFWSA-N 0 0 444.538 3.247 10 0 IGAERN Cc1c2c(nn1-c1ccccc1)c(=O)n(CCCC(=O)NCCc1ccccc1)nc2C ZINC000015943034 525937171 /nfs/dbraw/zinc/93/71/71/525937171.db2.gz RXPCHQNHHKFIBL-UHFFFAOYSA-N 0 0 429.524 3.338 10 0 IGAERN Cc1cc(-n2nnc(CN3CCC(O)CC3)c2-c2ccncc2)ccc1Br ZINC000057345049 526081067 /nfs/dbraw/zinc/08/10/67/526081067.db2.gz DTZJNQBAHZOOCZ-UHFFFAOYSA-N 0 0 428.334 3.357 10 0 IGAERN Cc1ccc2nc(NC(=O)CSc3nc(CNC(=O)c4ccco4)no3)sc2c1 ZINC000035682795 526253151 /nfs/dbraw/zinc/25/31/51/526253151.db2.gz RPOZYNRGAZEHPZ-UHFFFAOYSA-N 0 0 429.483 3.242 10 0 IGAERN O=C(NCCc1cccc(OC(F)(F)F)c1)c1cn2cc(Br)cnc2n1 ZINC000042750451 526419862 /nfs/dbraw/zinc/41/98/62/526419862.db2.gz DGXQYNZDYSDLPF-UHFFFAOYSA-N 0 0 429.196 3.363 10 0 IGAERN Cc1nc2c(cc(-c3cccs3)nc2C(=O)N2CCCCC2)n1[C@@H]1CCS(=O)(=O)C1 ZINC000035682953 527096816 /nfs/dbraw/zinc/09/68/16/527096816.db2.gz DGXZTJCIQGHCCQ-OAHLLOKOSA-N 0 0 444.582 3.454 10 0 IGAERN COc1ccc(N(C(=O)Cc2nc(N)n[nH]2)C2(C(=O)Nc3ccccc3)CCCCC2)cc1 ZINC000009971903 557143247 /nfs/dbraw/zinc/14/32/47/557143247.db2.gz AYTUGRKWJZIPSH-UHFFFAOYSA-N 0 0 448.527 3.313 10 0 IGAERN CCOc1ccc([C@@H]2C(=O)N(C3CCCCC3)CC(=O)N2C[C@H]2CCCO2)cc1OC ZINC000004111988 562942145 /nfs/dbraw/zinc/94/21/45/562942145.db2.gz MLJVJWTXGCQPOB-AUSIDOKSSA-N 0 0 430.545 3.318 10 0 IGAERN C[C@H](NC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O)c1ccc2c(c1)OCCO2 ZINC000006577628 562947725 /nfs/dbraw/zinc/94/77/25/562947725.db2.gz LJLAIMRBJGPFOO-HNNXBMFYSA-N 0 0 429.904 3.226 10 0 IGAERN COc1ccc(CSCC2(CSCc3ccc(OC)cc3)NC(=O)NC2=O)cc1 ZINC000027182046 563040273 /nfs/dbraw/zinc/04/02/73/563040273.db2.gz MDARUFYRRIQPHF-UHFFFAOYSA-N 0 0 432.567 3.449 10 0 IGAERN O=C(Nc1cccc(C(=O)NCCCN2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2 ZINC000038240038 563097129 /nfs/dbraw/zinc/09/71/29/563097129.db2.gz HNHXONSPATYQEH-UHFFFAOYSA-N 0 0 440.588 3.229 10 0 IGAERN C1CN1P1(N2CC2)=NP(N2CC2)(N2CC2)=NP(N2CCCC2)(N2CCCC2)=N1 ZINC000043598111 563120904 /nfs/dbraw/zinc/12/09/04/563120904.db2.gz FGVWRPNKIOPBLU-UHFFFAOYSA-N 0 0 443.417 3.293 10 0 IGAERN C[C@@H]1CCN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)C[C@@H]1N(C)c1ncnc2[nH]ccc21 ZINC000066259007 563160430 /nfs/dbraw/zinc/16/04/30/563160430.db2.gz IYAFKKGFYHLLJK-FMEYXAORSA-N 0 0 425.920 3.288 10 0 IGAERN CC(C)NC(=O)[C@@H](NC(=O)c1cccs1)C1CCN(C(=O)c2ccccc2F)CC1 ZINC000036209346 568973638 /nfs/dbraw/zinc/97/36/38/568973638.db2.gz FWBDNXRKEIPBLG-IBGZPJMESA-N 0 0 431.533 3.063 10 0 IGAERN O=S(=O)(c1ccc(-c2nnc(C3CC3)o2)s1)N1CCN(c2ccccc2F)CC1 ZINC000064920316 568985402 /nfs/dbraw/zinc/98/54/02/568985402.db2.gz FQIHPKXYTKXRGL-UHFFFAOYSA-N 0 0 434.518 3.326 10 0 IGAERN Cc1ccc(N2N=C(C(=O)N3CCc4ccccc4C3)S(=O)(=O)c3cccnc32)cc1 ZINC000065183430 569113849 /nfs/dbraw/zinc/11/38/49/569113849.db2.gz NVXUCIODJDTBTC-UHFFFAOYSA-N 0 0 432.505 3.214 10 0 IGAERN Cc1cccc(Cn2ccc3ccn(CC(=O)NCc4ccc5c(c4)OCO5)c(=O)c32)c1 ZINC000065220258 569117269 /nfs/dbraw/zinc/11/72/69/569117269.db2.gz LHMLNCLJDULJSP-UHFFFAOYSA-N 0 0 429.476 3.205 10 0 IGAERN Cc1cc(C(=O)CN2C(=O)N[C@H](CC(C)C)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000003427295 569450595 /nfs/dbraw/zinc/45/05/95/569450595.db2.gz VQIXYYVPRPEDEB-IEBWSBKVSA-N 0 0 439.512 3.094 10 0 IGAERN O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F ZINC000009490341 569540193 /nfs/dbraw/zinc/54/01/93/569540193.db2.gz UTVWOUCTBURXJL-UHFFFAOYSA-N 0 0 446.431 3.424 10 0 IGAERN COc1ccc(Oc2nc(N3CCOCC3)nc3c2CN(C(=O)c2ccccc2)CC3)cc1 ZINC000037580013 569586887 /nfs/dbraw/zinc/58/68/87/569586887.db2.gz ASTPGLNCPMAEID-UHFFFAOYSA-N 0 0 446.507 3.313 10 0 IGAERN O=C(COc1ccccc1)N1C[C@@H]2C[C@H]1C(=O)N(Cc1ccccn1)c1ccccc1O2 ZINC000096111680 291363491 /nfs/dbraw/zinc/36/34/91/291363491.db2.gz JVUDKGVUIPVVMC-UNMCSNQZSA-N 0 0 429.476 3.056 10 0 IGAERN CC(=O)N1CCC(N(CCN2CCOCC2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000020730908 519512124 /nfs/dbraw/zinc/51/21/24/519512124.db2.gz UFZNYQZFAOHUIU-UHFFFAOYSA-N 0 0 443.375 3.170 10 0 IGAERN CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N[C@@H](c2ccccn2)C(F)(F)F)c1=O ZINC000015006534 519742102 /nfs/dbraw/zinc/74/21/02/519742102.db2.gz KPLZFIIVLDEYIV-SFHVURJKSA-N 0 0 438.450 3.243 10 0 IGAERN CC(C)COC(=O)[C@@H]1[C@H]2C=C[C@]3(CN([C@@H](C)c4ccc(Br)cc4)C(=O)[C@@H]13)O2 ZINC000012469618 519750836 /nfs/dbraw/zinc/75/08/36/519750836.db2.gz DDFQFNJRRUYFJF-DMZQZUKMSA-N 0 0 434.330 3.491 10 0 IGAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000020609341 520483121 /nfs/dbraw/zinc/48/31/21/520483121.db2.gz BFZGVRRACBSFCY-VOMPUTFMSA-N 0 0 440.471 3.077 10 0 IGAERN CCN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000041085535 521401571 /nfs/dbraw/zinc/40/15/71/521401571.db2.gz MNHHJCAIWNMARH-UHFFFAOYSA-N 0 0 426.907 3.248 10 0 IGAERN CCCN1C(=O)c2c(NC(C)=O)c3cc(F)ccc3n2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021866316 521702827 /nfs/dbraw/zinc/70/28/27/521702827.db2.gz ZGDNBBGKJSXPPX-HSZRJFAPSA-N 0 0 428.508 3.422 10 0 IGAERN CCNC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccco4)n32)C[C@H]1C ZINC000034707588 521739950 /nfs/dbraw/zinc/73/99/50/521739950.db2.gz UYHLJTAVZOJYIP-CYBMUJFWSA-N 0 0 439.907 3.431 10 0 IGAERN CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@H](c2ccco2)C(F)(F)F)c1=O ZINC000012452831 521926417 /nfs/dbraw/zinc/92/64/17/521926417.db2.gz YKTQSOPIFFEORT-QGZVFWFLSA-N 0 0 425.407 3.340 10 0 IGAERN COc1cc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccc(C)[nH]c3=O)C2)cc(OC)c1 ZINC000012054155 522656035 /nfs/dbraw/zinc/65/60/35/522656035.db2.gz WSTYPGLSOJINLU-MRXNPFEDSA-N 0 0 427.501 3.384 10 0 IGAERN COCC(=O)Nc1c2cc(N[C@@H]3CCSC3)cnc2n(CCC(C)C)c1C(=O)OC ZINC000014742173 522780308 /nfs/dbraw/zinc/78/03/08/522780308.db2.gz YFDBVMAMNQZOCS-CQSZACIVSA-N 0 0 434.562 3.371 10 0 IGAERN COc1ccc(-c2cc3c(S(=O)(=O)c4ccc(OC)c(OC)c4)nccn3n2)cc1 ZINC000012414502 523117435 /nfs/dbraw/zinc/11/74/35/523117435.db2.gz GCOPBDXLDPLMOV-UHFFFAOYSA-N 0 0 425.466 3.255 10 0 IGAERN COc1ccc(C(=O)N2C[C@H](C(=O)N3CCCC3)[C@@H](c3ccc(OC)cc3OC)C2)cc1 ZINC000036062179 523672620 /nfs/dbraw/zinc/67/26/20/523672620.db2.gz WNHFJGVBXBZJLE-YADHBBJMSA-N 0 0 438.524 3.191 10 0 IGAERN COCCN(Cc1ccc(OS(C)(=O)=O)cc1)S(=O)(=O)c1cccc2ccccc21 ZINC000035770538 523750794 /nfs/dbraw/zinc/75/07/94/523750794.db2.gz NITXIRCNWGHVQP-UHFFFAOYSA-N 0 0 449.550 3.016 10 0 IGAERN Cc1cccc(NC(=O)CSc2nnc(Cc3ccc(C(C)C)cc3)c(=O)n2N)c1C ZINC000027546216 524605439 /nfs/dbraw/zinc/60/54/39/524605439.db2.gz VHFJAMJDHXUWCR-UHFFFAOYSA-N 0 0 437.569 3.414 10 0 IGAERN COc1cccc(C(=O)N2C[C@@H](C(=O)N3CCCC3)[C@@H](c3ccc(OC)cc3OC)C2)c1 ZINC000036062234 525808645 /nfs/dbraw/zinc/80/86/45/525808645.db2.gz BKVVHGOVKAUBKK-FGZHOGPDSA-N 0 0 438.524 3.191 10 0 IGAERN CSc1ccccc1OCc1cc(C(=O)N2CCN(c3nc(C)cnc3C)CC2)no1 ZINC000012385608 526178786 /nfs/dbraw/zinc/17/87/86/526178786.db2.gz IASBCFYLVRNFHY-UHFFFAOYSA-N 0 0 439.541 3.345 10 0 IGAERN Cc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)N[C@H]4CCCCNC4=O)cc3)c2)c(C)c1 ZINC000012160180 526228870 /nfs/dbraw/zinc/22/88/70/526228870.db2.gz NGYPDMYIHYWZJT-QFIPXVFZSA-N 0 0 445.523 3.140 10 0 IGAERN Cc1oc(-c2cccc3ccccc32)nc1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000022851361 526735779 /nfs/dbraw/zinc/73/57/79/526735779.db2.gz GVBNICCBBXSGFH-LJQANCHMSA-N 0 0 425.554 3.108 10 0 IGAERN O=C(c1cnn2cccnc12)N(Cc1ccncc1)Cc1cccc(O[C@H]2CCOC2)c1 ZINC000012217422 526892995 /nfs/dbraw/zinc/89/29/95/526892995.db2.gz GQKMKGUJVZIMOT-NRFANRHFSA-N 0 0 429.480 3.135 10 0 IGAERN O=C1Nc2ccccc2[C@H]1c1c(-c2ccc(Br)cc2)[nH]c2[nH]c(=O)[nH]c(=O)c21 ZINC000035477219 527092134 /nfs/dbraw/zinc/09/21/34/527092134.db2.gz ITOAXJCWURYEKS-ZDUSSCGKSA-N 0 0 437.253 3.470 10 0 IGAERN O=C(C[C@@H]1C(=O)NCCN1C1Cc2ccccc2C1)NC(c1ccccc1)c1ccccc1 ZINC000012454782 527099488 /nfs/dbraw/zinc/09/94/88/527099488.db2.gz XXPDHTIJTMCIEY-RUZDIDTESA-N 0 0 439.559 3.250 10 0 IGAERN O=C(c1cn(C[C@H]2COc3ccccc3O2)nn1)N1CCC(c2nc3ccccc3[nH]2)CC1 ZINC000011664833 556345246 /nfs/dbraw/zinc/34/52/46/556345246.db2.gz QZSTUFHHWXAXDS-KRWDZBQOSA-N 0 0 444.495 3.014 10 0 IGAERN O=C(CN1c2ccccc2C(=O)N2CCCC[C@@H]2C1=O)Nc1cccc(Br)c1 ZINC000033130841 556871053 /nfs/dbraw/zinc/87/10/53/556871053.db2.gz AUBXWFOQNKZYGE-GOSISDBHSA-N 0 0 442.313 3.429 10 0 IGAERN Cc1ccc(S(=O)(=O)n2c(I)cc3c2ncnc3Cl)cc1 ZINC000044682273 557350577 /nfs/dbraw/zinc/35/05/77/557350577.db2.gz DRNWHEZFQFFNEW-UHFFFAOYSA-N 0 0 433.658 3.235 10 0 IGAERN COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)N[C@H](C)Cc3ccco3)CC2)c1C ZINC000045973976 557556027 /nfs/dbraw/zinc/55/60/27/557556027.db2.gz FZQKKJKNYTWFIH-CQSZACIVSA-N 0 0 429.517 3.001 10 0 IGAERN COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)noc2C)cc1 ZINC000004143307 562942333 /nfs/dbraw/zinc/94/23/33/562942333.db2.gz MJMOFPKCZWOZMM-UHFFFAOYSA-N 0 0 441.509 3.085 10 0 IGAERN CCc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)N(CC)c3ccccc3)C2)cc1 ZINC000006751065 562948339 /nfs/dbraw/zinc/94/83/39/562948339.db2.gz UJRIYYHULGOFDD-OAQYLSRUSA-N 0 0 429.586 3.349 10 0 IGAERN O=C(NCc1ccc(F)cc1)[C@H](c1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1 ZINC000012872851 562983306 /nfs/dbraw/zinc/98/33/06/562983306.db2.gz STECAWKFMZDTHJ-IBGZPJMESA-N 0 0 428.464 3.479 10 0 IGAERN CCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccc3c(c2)OCO3)C1=O ZINC000013528001 562991873 /nfs/dbraw/zinc/99/18/73/562991873.db2.gz KYRHHTFKIXWPJS-DVECYGJZSA-N 0 0 431.492 3.382 10 0 IGAERN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO ZINC000013818721 563009685 /nfs/dbraw/zinc/00/96/85/563009685.db2.gz RUWQYEKJNXOXMW-VXKWHMMOSA-N 0 0 440.540 3.007 10 0 IGAERN COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](c3ccoc3)C[C@@]12C ZINC000022309314 563025450 /nfs/dbraw/zinc/02/54/50/563025450.db2.gz OBSYBRPAKCASQB-KWMFLVSKSA-N 0 0 432.469 3.000 10 0 in-vivo IGAERN Cc1ccc(O)cc1Nc1cc(OCCN2CCOCC2)nc(-n2cnc3ccccc32)n1 ZINC000028604155 563059649 /nfs/dbraw/zinc/05/96/49/563059649.db2.gz DKDNLOIZODSWFH-UHFFFAOYSA-N 0 0 446.511 3.284 10 0 IGAERN COc1ccc(NC(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)cc1OC ZINC000224269820 568917067 /nfs/dbraw/zinc/91/70/67/568917067.db2.gz VGWIARNMTGJHLJ-UHFFFAOYSA-N 0 0 434.500 3.464 10 0 IGAERN CC(=O)Nc1cc(-c2ccc(Cl)cc2)nn(CC(=O)Nc2cc(F)cc(F)c2)c1=O ZINC000064605013 568939078 /nfs/dbraw/zinc/93/90/78/568939078.db2.gz FRQXOKZHHAXFQU-UHFFFAOYSA-N 0 0 432.814 3.439 10 0 IGAERN Cc1ccc(C(=O)N[C@H](C(=O)NC2CC2)C2CCN(C(=O)c3ccccc3F)CC2)cc1 ZINC000036213256 568976966 /nfs/dbraw/zinc/97/69/66/568976966.db2.gz DFAZTVCDNGHMGI-QFIPXVFZSA-N 0 0 437.515 3.064 10 0 IGAERN O=C(NC1CCCCC1)c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 ZINC000064999640 569086192 /nfs/dbraw/zinc/08/61/92/569086192.db2.gz XLEAEQNEPMNPPI-UHFFFAOYSA-N 0 0 434.583 3.499 10 0 IGAERN COc1ccc(OC)c(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000002940534 569426683 /nfs/dbraw/zinc/42/66/83/569426683.db2.gz JSKMIVQUAPLZGO-UHFFFAOYSA-N 0 0 428.304 3.269 10 0 IGAERN CCN(C)C(=O)[C@H]1CN(C(=O)c2ccc(F)cc2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000040400222 569501612 /nfs/dbraw/zinc/50/16/12/569501612.db2.gz BIBWJYKFTZHCKG-MOPGFXCFSA-N 0 0 444.503 3.186 10 0 IGAERN COc1cc2c(cc1OC)[C@H](C(=O)NCc1ccccn1)[C@@H]1c3ccccc3CCN1C2=O ZINC000009776811 569567141 /nfs/dbraw/zinc/56/71/41/569567141.db2.gz CIMYZTSCFXNYNE-ZEQRLZLVSA-N 0 0 443.503 3.252 10 0 IGAERN CCOC(=O)c1c(=O)c2ccc(Br)c(OC)c2n(C2CC2)c1[S@](C)=O ZINC000035090235 569586727 /nfs/dbraw/zinc/58/67/27/569586727.db2.gz WKABPOOLYPPVHI-RUZDIDTESA-N 0 0 428.304 3.022 10 0 IGAERN COc1ccc([C@@H]2C[C@H](C(=O)NCc3ccco3)CN(C(=O)NC(C)C)C2)cc1OC ZINC000034710642 569586773 /nfs/dbraw/zinc/58/67/73/569586773.db2.gz GHPMARUBRSYRBV-MSOLQXFVSA-N 0 0 429.517 3.137 10 0 IGAERN COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@]1(C)CC[C@@H]1C(=O)O[C@H](c3ccoc3)C[C@@]21C ZINC000043162915 581091104 /nfs/dbraw/zinc/09/11/04/581091104.db2.gz OBSYBRPAKCASQB-ABWSHQCXSA-N 0 0 432.469 3.000 10 0 in-vitro IGAERN Cc1ccc(CCC(=O)N2CCC3(C[C@@H]3C(=O)N3CCN(c4ccccn4)CC3)CC2)cc1 ZINC000011787676 132339837 /nfs/dbraw/zinc/33/98/37/132339837.db2.gz HVFADKFZTXZUIV-HSZRJFAPSA-N 0 0 446.595 3.300 10 0 IGAERN CC(C)Cn1cc(C(=O)NCCCc2ccncc2)c(=O)c(C(=O)N2CCCCCC2)c1 ZINC000012152494 519495910 /nfs/dbraw/zinc/49/59/10/519495910.db2.gz AMQLDSPVHIRBEI-UHFFFAOYSA-N 0 0 438.572 3.278 10 0 IGAERN CCCNC(=O)[C@@H]1COC2(CCN(C(=O)CC(C)(C)C)CC2)N1C(=O)c1ccc(C)cc1 ZINC000035987500 519890759 /nfs/dbraw/zinc/89/07/59/519890759.db2.gz DCBARICSJQGBCK-FQEVSTJZSA-N 0 0 443.588 3.117 10 0 IGAERN CCCn1nnc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4F)CC3)ccc21 ZINC000033023312 519896546 /nfs/dbraw/zinc/89/65/46/519896546.db2.gz PEVGUBQLXICPRO-UHFFFAOYSA-N 0 0 445.520 3.020 10 0 IGAERN CCOC(=O)C[C@H]1CCCCN1Cc1nc2ccccc2c(NCCCC(=O)OC)n1 ZINC000012218472 520897075 /nfs/dbraw/zinc/89/70/75/520897075.db2.gz FMFDKPXNSQSOMN-QGZVFWFLSA-N 0 0 428.533 3.303 10 0 IGAERN CC1CCN(c2ncc3c(n2)CC[C@H](C(=O)Nc2ccc(N4CCOCC4)cc2)C3)CC1 ZINC000065289526 521050859 /nfs/dbraw/zinc/05/08/59/521050859.db2.gz UHQRQEOQUDCWTO-IBGZPJMESA-N 0 0 435.572 3.293 10 0 IGAERN CCN(Cc1ccc(Br)s1)Cc1nnc2n1c1ccccc1c(=O)n2C ZINC000021584400 521295967 /nfs/dbraw/zinc/29/59/67/521295967.db2.gz ANLXLXXGBFFZBR-UHFFFAOYSA-N 0 0 432.347 3.427 10 0 IGAERN CCOC(=O)c1nn(CCc2scnc2C)c2c1CN(C(=O)c1ccsc1)CC2 ZINC000014532867 521604643 /nfs/dbraw/zinc/60/46/43/521604643.db2.gz ORBORKUDNQDLBD-UHFFFAOYSA-N 0 0 430.555 3.327 10 0 IGAERN CCCn1c2ccccc2nc(N2CCC(NC(=O)NCc3cccc(OC)c3)CC2)c1=O ZINC000033290630 521639830 /nfs/dbraw/zinc/63/98/30/521639830.db2.gz OLFQPGLQNMQDEP-UHFFFAOYSA-N 0 0 449.555 3.283 10 0 IGAERN CCCn1cnc2nc(COc3ccccc3NC(=O)COc3ccccc3C)cc(=O)n21 ZINC000041077129 521663490 /nfs/dbraw/zinc/66/34/90/521663490.db2.gz DVBJKOKNYDVTFS-UHFFFAOYSA-N 0 0 447.495 3.206 10 0 IGAERN COCOc1ccc2[nH]c([S@@](=O)Cc3nccc(OCC(F)(F)F)c3C)nc2c1 ZINC000022063869 522159424 /nfs/dbraw/zinc/15/94/24/522159424.db2.gz AFEHTKJYBSFNDP-GDLZYMKVSA-N 0 0 429.420 3.498 10 0 in-vitro IGAERN COC(=O)c1ccc2cc(NC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]34)ccc2c1 ZINC000022062708 522186552 /nfs/dbraw/zinc/18/65/52/522186552.db2.gz BQQWDZIWLRSFRG-GGPKGHCWSA-N 0 0 427.526 3.291 10 0 in-vitro IGAERN COc1ccc(-c2cc(C(F)(F)F)nc(S[C@H]3CC(=O)[C@@H]4OC[C@H]3O4)n2)cc1OC ZINC000015240651 523105756 /nfs/dbraw/zinc/10/57/56/523105756.db2.gz VIGGFYOEGXMIPM-HLLBOEOZSA-N 0 0 442.415 3.355 10 0 IGAERN COc1ccc(-c2cc3nc(C)cc(N4CCC(C(=O)NC[C@H]5CCCO5)CC4)n3n2)cc1 ZINC000033274979 523125560 /nfs/dbraw/zinc/12/55/60/523125560.db2.gz NXPYTHZIDCFEMK-OAQYLSRUSA-N 0 0 449.555 3.225 10 0 IGAERN CCn1nc(C)c(CCNC(=O)CN2c3ccccc3Sc3ncccc3C2=O)c1C ZINC000021163421 523637174 /nfs/dbraw/zinc/63/71/74/523637174.db2.gz UAUQPYAGQCWBEF-UHFFFAOYSA-N 0 0 435.553 3.385 10 0 IGAERN COCCNC(=O)[C@H]1COC2(CCC(C)CC2)N1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000035981523 523920357 /nfs/dbraw/zinc/92/03/57/523920357.db2.gz WVHGHOVDUHZOBQ-GBXVCHKXSA-N 0 0 428.451 3.215 10 0 IGAERN COc1cccc(CNC(=O)Cn2cnc3c(c(C)c(C)n3-c3ccc(C)cc3)c2=O)c1 ZINC000020947264 525977978 /nfs/dbraw/zinc/97/79/78/525977978.db2.gz UIHGDYCZVZKNAJ-UHFFFAOYSA-N 0 0 430.508 3.437 10 0 IGAERN O=C(CCn1cnc2ccccc2c1=O)N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F ZINC000012373494 526684991 /nfs/dbraw/zinc/68/49/91/526684991.db2.gz QJZGCSYEENLDPV-FQEVSTJZSA-N 0 0 449.461 3.444 10 0 IGAERN O=C(c1cccc(Cl)c1)N1CCC2(C[C@H]2C(=O)N2CCN(c3ccccn3)CC2)CC1 ZINC000012098500 526757901 /nfs/dbraw/zinc/75/79/01/526757901.db2.gz OGWGOKRLZIALKV-FQEVSTJZSA-N 0 0 438.959 3.326 10 0 IGAERN CCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2ccc(C)cc2)C[C@H]1C ZINC000248087470 556661388 /nfs/dbraw/zinc/66/13/88/556661388.db2.gz LFIAHWXKMBMCNR-HOYKHHGWSA-N 0 0 425.598 3.473 10 0 IGAERN O=C(NCc1ccncc1)[C@H]1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 ZINC000064958755 556829639 /nfs/dbraw/zinc/82/96/39/556829639.db2.gz FOGLYOMHSSLERK-IBGZPJMESA-N 0 0 430.487 3.463 10 0 IGAERN [NH3+]C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@@H]1c1ccccc1 ZINC000003777273 562937735 /nfs/dbraw/zinc/93/77/35/562937735.db2.gz WOQXJNGTAUWRIE-WMLDXEAASA-N 0 0 439.462 3.492 10 0 IGAERN C[C@@H](NC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O)c1ccc2c(c1)OCCO2 ZINC000006577629 562947724 /nfs/dbraw/zinc/94/77/24/562947724.db2.gz LJLAIMRBJGPFOO-OAHLLOKOSA-N 0 0 429.904 3.226 10 0 IGAERN CC[C@]1(C)NC(=O)N(CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)C1=O ZINC000008692233 562963590 /nfs/dbraw/zinc/96/35/90/562963590.db2.gz YMXSFYZDBVWVFI-RDPSFJRHSA-N 0 0 434.496 3.093 10 0 IGAERN Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)[C@]2(C)CC(=O)N=C3C=CC=CN32)c1 ZINC000012880179 562983367 /nfs/dbraw/zinc/98/33/67/562983367.db2.gz NVQWBFDVRHSRAC-VWLOTQADSA-N 0 0 434.540 3.168 10 0 IGAERN CN(Cc1ccc(Cl)s1)C(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl ZINC000013126491 562984918 /nfs/dbraw/zinc/98/49/18/562984918.db2.gz ODYIWMFEHNEQIG-UHFFFAOYSA-N 0 0 448.759 3.213 10 0 IGAERN C[C@@H](C(=O)NCc1ccccc1)C(=O)N[C@@H]1c2ccccc2-c2ccccc2N(C)C1=O ZINC000013977425 563014112 /nfs/dbraw/zinc/01/41/12/563014112.db2.gz VRYUYXCAJGNNHF-GAJHUEQPSA-N 0 0 427.504 3.440 10 0 IGAERN CC(=O)N[C@@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1 ZINC000014637973 563014682 /nfs/dbraw/zinc/01/46/82/563014682.db2.gz UBQCFEASTTXIKB-RPBOFIJWSA-N 0 0 444.531 3.318 10 0 IGAERN CCOC(=O)N1CCC(NC(=O)c2cc(COc3ccc(F)cc3Cl)on2)CC1 ZINC000015064968 563017397 /nfs/dbraw/zinc/01/73/97/563017397.db2.gz JFIAXOYNFDEFCM-UHFFFAOYSA-N 0 0 425.844 3.397 10 0 IGAERN Cc1cccc(-n2cc(CN3CCN(C(=O)c4nc[nH]n4)CC3)c(-c3cccc(F)c3)n2)c1 ZINC000015962280 563020530 /nfs/dbraw/zinc/02/05/30/563020530.db2.gz XZVYKXQQXQMZRI-UHFFFAOYSA-N 0 0 445.502 3.063 10 0 IGAERN COc1cc([C@@H](O)[C@@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc(OC)c1OC ZINC000026263393 563030255 /nfs/dbraw/zinc/03/02/55/563030255.db2.gz YFUCUIJREZMSCX-QRQCRPRQSA-N 0 0 441.528 3.114 10 0 IGAERN COC(=O)/C=C/C/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O ZINC000027627051 563044638 /nfs/dbraw/zinc/04/46/38/563044638.db2.gz FNAMRDZHKYQEBA-XPSLYBKESA-N 0 0 436.932 3.059 10 0 IGAERN CCN(CC)C(=O)[C@H](NC(=O)c1ccc(F)cc1)C1CCN(C(=O)C2CCCC2)CC1 ZINC000036148126 568962694 /nfs/dbraw/zinc/96/26/94/568962694.db2.gz BTEVSBCLNAJLFT-OAQYLSRUSA-N 0 0 431.552 3.221 10 0 IGAERN NC(=O)[C@H]1[C@@H](c2cccc(NC(=O)Cc3ccccc3)c2)OC(=O)N1Cc1ccccc1 ZINC000036245785 568981497 /nfs/dbraw/zinc/98/14/97/568981497.db2.gz OQDLZQDFAZJGRY-DHIUTWEWSA-N 0 0 429.476 3.415 10 0 IGAERN O=C(NCc1cccc(Cl)c1)c1ccc(CN2CCN(C3CCCC3)C(=O)C2=O)cc1 ZINC000065130065 569108992 /nfs/dbraw/zinc/10/89/92/569108992.db2.gz XNAIIKHMNNENAI-UHFFFAOYSA-N 0 0 439.943 3.383 10 0 IGAERN COc1ccc(OC)c(NC(=O)NCCC2CCN(S(=O)(=O)c3ccccc3)CC2)c1 ZINC000065315152 569135822 /nfs/dbraw/zinc/13/58/22/569135822.db2.gz CRZGERSCJVCCHC-UHFFFAOYSA-N 0 0 447.557 3.316 10 0 IGAERN CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)NC)o2)sc2c1CC[C@H](CC)C2 ZINC000095453149 569368011 /nfs/dbraw/zinc/36/80/11/569368011.db2.gz GXIKBXLDHIUBFH-NSHDSACASA-N 0 0 440.543 3.193 10 0 IGAERN Cc1oc(C2CCN(C(=O)Nc3cc(C)ccc3C)CC2)nc1C(=O)N1CCOCC1 ZINC000096397087 569399345 /nfs/dbraw/zinc/39/93/45/569399345.db2.gz WHLIOCOXRHXECL-UHFFFAOYSA-N 0 0 426.517 3.484 10 0 IGAERN O=C(Cn1nc2nc(Nc3ccccc3)ccn2c1=O)Nc1cccc(C(F)(F)F)c1 ZINC000057507183 569438273 /nfs/dbraw/zinc/43/82/73/569438273.db2.gz VNMBLXUOPZFLOC-UHFFFAOYSA-N 0 0 428.374 3.292 10 0 IGAERN CCSc1nnc(NC(=O)CSc2nnc(NC(=O)c3ccccc3)s2)s1 ZINC000008792837 569476349 /nfs/dbraw/zinc/47/63/49/569476349.db2.gz QRNLSMDILOFEJL-UHFFFAOYSA-N 0 0 438.585 3.485 10 0 IGAERN O=C([O-])c1ccc(N2CCC[C@@H](C[NH+]3CCCC3)C2)c(NS(=O)(=O)c2ccccc2)c1 ZINC000033254096 569584695 /nfs/dbraw/zinc/58/46/95/569584695.db2.gz PRMFPTRCSWSXTA-SFHVURJKSA-N 0 0 443.569 3.498 10 0 IGAERN Cc1cc(F)ccc1-n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C[C@@H](C)[NH2+][C@H](C)C3)cc21 ZINC000026746952 132225765 /nfs/dbraw/zinc/22/57/65/132225765.db2.gz YXOXXCCLXWLWBV-ZIAGYGMSSA-N 0 0 427.451 3.462 10 0 IGAERN C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@@H](C)[NH2+]1 ZINC000032016647 132226206 /nfs/dbraw/zinc/22/62/06/132226206.db2.gz CTWGYQIEMLEBCD-VXGBXAGGSA-N 0 0 431.414 3.293 10 0 IGAERN CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nc3ccsc3c(=O)n2C[C@@H]2CCCO2)C1 ZINC000057346611 518836748 /nfs/dbraw/zinc/83/67/48/518836748.db2.gz RWWRWEHHRHWIPK-CABCVRRESA-N 0 0 434.562 3.131 10 0 IGAERN CC(C)Cn1cnc2nc(COc3ccccc3NC(=O)COc3ccccc3)cc(=O)n21 ZINC000041076917 519528868 /nfs/dbraw/zinc/52/88/68/519528868.db2.gz RQDAPGNMXCWBID-UHFFFAOYSA-N 0 0 447.495 3.144 10 0 IGAERN CC(C)CCNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC(C)C)sc(=S)n3c2c1 ZINC000020617800 519662136 /nfs/dbraw/zinc/66/21/36/519662136.db2.gz VGSQYOMXBBAKPS-UHFFFAOYSA-N 0 0 432.571 3.486 10 0 IGAERN CC(C)CN(CC(=O)Nc1nc(CC(=O)N[C@@H](C)C(C)C)cs1)C(=O)c1ccco1 ZINC000034897603 519710069 /nfs/dbraw/zinc/71/00/69/519710069.db2.gz NWWFEQRFIMNUIV-HNNXBMFYSA-N 0 0 434.562 3.176 10 0 IGAERN CC(C)CN(C[C@@H]1CN(S(=O)(=O)c2ccccc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000037545451 519717874 /nfs/dbraw/zinc/71/78/74/519717874.db2.gz IWWCQJBOTAORBI-HXUWFJFHSA-N 0 0 434.533 3.014 10 0 IGAERN CCCN1CCO[C@@H](CC(=O)Nc2ccc(Br)cc2Br)C1=O ZINC000020595205 519860913 /nfs/dbraw/zinc/86/09/13/519860913.db2.gz UQYUIYRMXIRQTO-ZDUSSCGKSA-N 0 0 434.128 3.178 10 0 IGAERN CCNc1nc2nc(SCC(=O)Nc3cc(Cl)ccc3Cl)nn2c(NCC)n1 ZINC000035682788 520360413 /nfs/dbraw/zinc/36/04/13/520360413.db2.gz KFEIAJHYLDFPEG-UHFFFAOYSA-N 0 0 441.348 3.421 10 0 IGAERN CC1CCC2(CC1)OC[C@@H](C(=O)NCc1ccncc1)N2C(=O)c1cc(F)cc(F)c1 ZINC000035981598 520966907 /nfs/dbraw/zinc/96/69/07/520966907.db2.gz MMOJHKWWZNKOJK-BOBCHSRXSA-N 0 0 429.467 3.424 10 0 IGAERN CCCN(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)S(=O)(=O)Cc1ccccc1 ZINC000035767835 521533870 /nfs/dbraw/zinc/53/38/70/521533870.db2.gz MWDROXNRBMISSE-OAQYLSRUSA-N 0 0 434.558 3.029 10 0 IGAERN COCC(=O)Nc1cccc(-c2nc(CNC(=O)c3ccc(COC)s3)c(C)o2)c1 ZINC000012099971 522788281 /nfs/dbraw/zinc/78/82/81/522788281.db2.gz WKGSGCSXSCHHLL-UHFFFAOYSA-N 0 0 429.498 3.373 10 0 IGAERN COCCCN1C(=O)CSc2c(c3ccccc3n2C)[C@H]1C(=O)NCCCOC(C)C ZINC000021912405 523285766 /nfs/dbraw/zinc/28/57/66/523285766.db2.gz NXUQVNABNDQBIP-NRFANRHFSA-N 0 0 447.601 3.122 10 0 IGAERN Cc1cccc(-c2nnc(NC(=O)[C@H](NS(=O)(=O)c3ccccc3)C(C)C)s2)c1 ZINC000035753036 524125174 /nfs/dbraw/zinc/12/51/74/524125174.db2.gz CMQANZJXFLTIOF-QGZVFWFLSA-N 0 0 430.555 3.455 10 0 IGAERN COc1cccc(C(=O)N2C[C@@H](c3cc(OC)ccc3OC)[C@H](C(=O)NCC(C)C)C2)c1 ZINC000036045274 525808360 /nfs/dbraw/zinc/80/83/60/525808360.db2.gz CEPCWXYEUDZFDU-FCHUYYIVSA-N 0 0 440.540 3.340 10 0 IGAERN COc1cccc(C(=O)Nc2ccccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)c1 ZINC000041077159 525836117 /nfs/dbraw/zinc/83/61/17/525836117.db2.gz FMRAXWMSBFBGGT-UHFFFAOYSA-N 0 0 433.468 3.312 10 0 IGAERN Cc1cc(=O)n2nc(-c3ccccc3Cl)nc2n1CC(=O)N1CCc2ccccc2C1 ZINC000021802660 526142795 /nfs/dbraw/zinc/14/27/95/526142795.db2.gz SMDCOCVKSTXNKR-UHFFFAOYSA-N 0 0 433.899 3.105 10 0 IGAERN COc1cccc(NC(=O)CSc2nnc3[nH]c(=O)c(-c4ccc(Cl)cc4)nn32)c1 ZINC000022720348 526179367 /nfs/dbraw/zinc/17/93/67/526179367.db2.gz VWFOJAYTGVPBJE-UHFFFAOYSA-N 0 0 442.888 3.285 10 0 IGAERN O=C([O-])[C@@H]1CCC[N@H+](Cc2nnn(-c3ccc(Br)cc3)c2-c2ccncc2)C1 ZINC000057345003 526272912 /nfs/dbraw/zinc/27/29/12/526272912.db2.gz ZGAILMKBEGZDQU-OAHLLOKOSA-N 0 0 442.317 3.388 10 0 IGAERN O=C([O-])[C@H]1CCC[N@H+](Cc2nnn(-c3cccc(Br)c3)c2-c2ccncc2)C1 ZINC000057344958 526322875 /nfs/dbraw/zinc/32/28/75/526322875.db2.gz VDSAPBFGOCQFPA-HNNXBMFYSA-N 0 0 442.317 3.388 10 0 IGAERN O=C(NCc1ccccn1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 ZINC000012152569 526765515 /nfs/dbraw/zinc/76/55/15/526765515.db2.gz INGSGOXNXCLBFO-UHFFFAOYSA-N 0 0 440.463 3.260 10 0 IGAERN Cn1cc(-c2cc3n(n2)CCCN3C(=O)CCC(=O)NCc2ccccn2)c2ccccc21 ZINC000021533098 527132030 /nfs/dbraw/zinc/13/20/30/527132030.db2.gz MXNLRJOZEIUACB-UHFFFAOYSA-N 0 0 442.523 3.270 10 0 IGAERN O=S(=O)(Cc1ccccc1)N1CCN(Cc2noc(-c3cccc(Cl)c3)n2)CC1 ZINC000034904974 527195278 /nfs/dbraw/zinc/19/52/78/527195278.db2.gz QTHMAGZJIOVJPS-UHFFFAOYSA-N 0 0 432.933 3.038 10 0 IGAERN CCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@@H]2c2ccc(C)cc2)C[C@@H]1C ZINC000034829700 555911757 /nfs/dbraw/zinc/91/17/57/555911757.db2.gz LFIAHWXKMBMCNR-UUOWRZLLSA-N 0 0 425.598 3.473 10 0 IGAERN COc1cc(NC(=O)N2CCc3c(c(C(=O)Nc4ccccc4)nn3C)C2)cc(OC)c1 ZINC000064893880 556828836 /nfs/dbraw/zinc/82/88/36/556828836.db2.gz MXRZTFKRXGGTSC-UHFFFAOYSA-N 0 0 435.484 3.280 10 0 IGAERN Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN(CCO)[C@H]1CCS(=O)(=O)C1 ZINC000019794512 556915851 /nfs/dbraw/zinc/91/58/51/556915851.db2.gz LZURKBWMMPQTHC-IBGZPJMESA-N 0 0 442.537 3.424 10 0 IGAERN CCOc1ccccc1CNC(=O)C1CCN(C(=O)c2cc(-c3cccnc3)n[nH]2)CC1 ZINC000097866368 557836854 /nfs/dbraw/zinc/83/68/54/557836854.db2.gz NCDFHFOVFHWGBG-UHFFFAOYSA-N 0 0 433.512 3.039 10 0 IGAERN [NH3+][C@@]1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000003777272 562937676 /nfs/dbraw/zinc/93/76/76/562937676.db2.gz DUUWOAOVRDJMNY-QHCPKHFHSA-N 0 0 425.435 3.377 10 0 IGAERN CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N ZINC000003872006 562939108 /nfs/dbraw/zinc/93/91/08/562939108.db2.gz YBROOZNJUDHTGE-QINSGFPZSA-N 0 0 426.495 3.010 10 0 in-man IGAERN CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(c3nc4ccc(OCC)cc4s3)C2)CC1 ZINC000006578068 562947988 /nfs/dbraw/zinc/94/79/88/562947988.db2.gz YWECOAAGZKQGCT-INIZCTEOSA-N 0 0 446.573 3.212 10 0 IGAERN CC(=O)OC[C@H](Cc1ccc2c(c1)OCO2)[C@H](COC(C)=O)Cc1ccc2c(c1)OCO2 ZINC000014437701 563014531 /nfs/dbraw/zinc/01/45/31/563014531.db2.gz GFOPJZZAXNTRGJ-PMACEKPBSA-N 0 0 442.464 3.288 10 0 IGAERN CCOC(=O)Cc1csc(NC(=O)c2cccn(Cc3cc(C)ccc3C)c2=O)n1 ZINC000015882807 568857385 /nfs/dbraw/zinc/85/73/85/568857385.db2.gz PJXAJKIREHWOOY-UHFFFAOYSA-N 0 0 425.510 3.328 10 0 IGAERN CC(C)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C1CCN(C(=O)Cc2ccccc2)CC1 ZINC000036212751 568976624 /nfs/dbraw/zinc/97/66/24/568976624.db2.gz QBKPVPQLRBTXDL-CPJSRVTESA-N 0 0 449.595 3.427 10 0 IGAERN CCOc1ccc(N(C(=O)CC(C)C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000008834613 569477933 /nfs/dbraw/zinc/47/79/33/569477933.db2.gz XINFKZGYIPQNRQ-UHFFFAOYSA-N 0 0 445.541 3.044 10 0 IGAERN CCOc1ccc(CNC(=O)CCn2cnc3c(-c4ccc(F)cc4)noc3c2=O)cc1 ZINC000033277815 569584624 /nfs/dbraw/zinc/58/46/24/569584624.db2.gz ARNAAUVJLJCODP-UHFFFAOYSA-N 0 0 436.443 3.296 10 0 IGAERN COc1cc2c(c(OC)c1)[C@]1(O)[C@H](O)C[C@H](c3ccccc3)[C@]1(c1ccc3c(c1)OCO3)O2 ZINC000014687674 291357512 /nfs/dbraw/zinc/35/75/12/291357512.db2.gz ZPHNJERYFDKEMS-VRSNFEKSSA-N 0 0 448.471 3.456 10 0 biogenic,in-vitro IGAERN CC(C)(C)OC(=O)[C@H](CCN1CC[C@H]1C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 ZINC000035636656 518853403 /nfs/dbraw/zinc/85/34/03/518853403.db2.gz OIZVWYXDGFZLKP-OALUTQOASA-N 0 0 448.560 3.429 10 0 in-vitro IGAERN CCCn1nnnc1CSc1nnc2n1c1ccccc1c(=O)n2-c1cccc(C)c1C ZINC000021626925 519897087 /nfs/dbraw/zinc/89/70/87/519897087.db2.gz OJGOEUPSLDXBES-UHFFFAOYSA-N 0 0 446.540 3.339 10 0 IGAERN CCOC(=O)[C@@H]1[C@@H](c2cccc(OCc3ccccc3)c2)NC(=O)N[C@]1(O)C(F)(F)F ZINC000035023237 521143823 /nfs/dbraw/zinc/14/38/23/521143823.db2.gz LOCPLWUDXVCMRH-SQGPQFPESA-N 0 0 438.402 3.050 10 0 IGAERN COCCC(=O)N1CCC(Oc2ccc(C(=O)NCc3ccc(C)c(F)c3)cc2)CC1 ZINC000012750422 522942040 /nfs/dbraw/zinc/94/20/40/522942040.db2.gz GNNFUQYICKEIHT-UHFFFAOYSA-N 0 0 428.504 3.470 10 0 IGAERN COCCCNc1nc(CN2CCN(C3CCCCC3)C(=O)C2)nc2ccc(C)cc21 ZINC000020906615 523377743 /nfs/dbraw/zinc/37/77/43/523377743.db2.gz HWHXITISBWGTCK-UHFFFAOYSA-N 0 0 425.577 3.364 10 0 IGAERN CC(=O)c1ccc(N2CCN(C(=O)c3c(C)oc4ncn(CC(C)C)c(=O)c43)CC2)cc1 ZINC000009227693 534849375 /nfs/dbraw/zinc/84/93/75/534849375.db2.gz IRNLTNAFEJTGGH-UHFFFAOYSA-N 0 0 436.512 3.119 10 0 IGAERN CSCCNC(=O)c1ccc(S(=O)(=O)N2CCC(Cc3ccc(F)cc3)CC2)o1 ZINC000022648848 525509391 /nfs/dbraw/zinc/50/93/91/525509391.db2.gz KLDUDRBQDRIPFP-UHFFFAOYSA-N 0 0 440.562 3.155 10 0 IGAERN O=C(NCc1ccccc1)c1cc2n(n1)CCN(Cc1ccc(C(F)(F)F)cc1)C2=O ZINC000034810749 526737788 /nfs/dbraw/zinc/73/77/88/526737788.db2.gz QYERPJXXJDWAJW-UHFFFAOYSA-N 0 0 428.414 3.488 10 0 IGAERN O=C(CN1c2ccccc2C(=O)N2CCCC[C@@H]2C1=O)NCc1ccccc1C(F)(F)F ZINC000021708921 526826082 /nfs/dbraw/zinc/82/60/82/526826082.db2.gz CNLKTFDVZWRSDP-LJQANCHMSA-N 0 0 445.441 3.363 10 0 IGAERN O=C(COc1ccc(F)cc1)Nc1nnc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)o1 ZINC000033290946 526960625 /nfs/dbraw/zinc/96/06/25/526960625.db2.gz QWQCHNUEAVRXBC-LBPRGKRZSA-N 0 0 430.823 3.400 10 0 IGAERN O=C(CSc1nnc2[nH]c(=O)c(-c3ccc(F)cc3)nn21)Nc1ccc(Cl)cc1 ZINC000022720695 527091192 /nfs/dbraw/zinc/09/11/92/527091192.db2.gz ZOSXTDLZHUJWFN-UHFFFAOYSA-N 0 0 430.852 3.415 10 0 IGAERN O=C(C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)N1CCSCC1 ZINC000015008723 527188605 /nfs/dbraw/zinc/18/86/05/527188605.db2.gz IOOVIGCYUCKREB-RUZDIDTESA-N 0 0 434.561 3.478 10 0 IGAERN O=C(NCC1(O)CCCCC1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O ZINC000012036746 527576262 /nfs/dbraw/zinc/57/62/62/527576262.db2.gz ZGMBKXXSIPFCOC-UHFFFAOYSA-N 0 0 429.561 3.015 10 0 IGAERN O=C(NCCCOc1ccc(CN2CCN(c3ccccn3)CC2)cc1)c1cncs1 ZINC000020295100 557006218 /nfs/dbraw/zinc/00/62/18/557006218.db2.gz FAJIHWNJFXHYPU-UHFFFAOYSA-N 0 0 437.569 3.059 10 0 IGAERN C[C@@H]1CC(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2S1(=O)=O ZINC000017244131 557146707 /nfs/dbraw/zinc/14/67/07/557146707.db2.gz BEMYMYMKVFTAAX-GFCCVEGCSA-N 0 0 442.415 3.123 10 0 IGAERN COc1ccc(CN2C[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN3C2=O)cc1 ZINC000096269079 560054310 /nfs/dbraw/zinc/05/43/10/560054310.db2.gz QWIDVLDUOBONFU-GOSISDBHSA-N 0 0 433.430 3.476 10 0 IGAERN Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)[C@@]1(C)CC(=O)N=C2C=CC=C(C)N21 ZINC000008677225 562961410 /nfs/dbraw/zinc/96/14/10/562961410.db2.gz DSBTXKUPZFFXNR-RUZDIDTESA-N 0 0 434.540 3.250 10 0 IGAERN C[C@H]([NH3+])[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(F)(F)F)C1 ZINC000009133360 562967752 /nfs/dbraw/zinc/96/77/52/562967752.db2.gz FMCDYELTNVWSIK-VHSXEESVSA-N 0 0 427.398 3.366 10 0 IGAERN O=C(Nc1nc2c(cc(F)cc2F)s1)[C@H]1CCCN1S(=O)(=O)c1cccs1 ZINC000010187052 562978576 /nfs/dbraw/zinc/97/85/76/562978576.db2.gz PQZGRSMLWUNGMZ-LLVKDONJSA-N 0 0 429.495 3.428 10 0 IGAERN COc1cccc(CN2CCN(Cc3ccc4c(cccc4NC(C)=O)n3)C[C@@H]2CCO)c1 ZINC000019757402 563022978 /nfs/dbraw/zinc/02/29/78/563022978.db2.gz WRVFZWZQBZFSKH-QFIPXVFZSA-N 0 0 448.567 3.271 10 0 IGAERN COc1ccc([C@H](c2nnnn2C2CCCC2)N2CCN(Cc3ccncc3)CC2)cc1 ZINC000022928632 568612923 /nfs/dbraw/zinc/61/29/23/568612923.db2.gz CCHUHWPJYHELNV-HSZRJFAPSA-N 0 0 433.560 3.099 10 0 IGAERN CC(C)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C1CCN(C(=O)C2CCCC2)CC1 ZINC000036212747 568976601 /nfs/dbraw/zinc/97/66/01/568976601.db2.gz JFHVOQFCJSNPKW-AVRDEDQJSA-N 0 0 427.589 3.375 10 0 IGAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-n2cccn2)CN1Cc1ccccc1Cl ZINC000055133926 569290551 /nfs/dbraw/zinc/29/05/51/569290551.db2.gz FWYWYIXXGHKIEN-UTKZUKDTSA-N 0 0 438.915 3.072 10 0 IGAERN COc1cc2c(cc1OC)[C@@H](C(=O)NCc1ccccn1)[C@@H]1c3ccccc3CCN1C2=O ZINC000009776808 569567089 /nfs/dbraw/zinc/56/70/89/569567089.db2.gz CIMYZTSCFXNYNE-RPWUZVMVSA-N 0 0 443.503 3.252 10 0 IGAERN CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)N(C4CCCCC4)CC[C@H]3C2)cc1 ZINC000015672984 291352523 /nfs/dbraw/zinc/35/25/23/291352523.db2.gz WRSYBADDGOPHIR-OALUTQOASA-N 0 0 447.601 3.227 10 0 IGAERN COc1ccc(Cl)cc1N1C(=O)[C@@H]2C[C@@H](NC(=O)Cc3cccs3)CCN2C1=O ZINC000003841246 291358735 /nfs/dbraw/zinc/35/87/35/291358735.db2.gz 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COc1cc2c(cc1OC)CN([C@H]1CCCN(C(=O)c3cccc(NC(C)=O)c3)C1)CC2 ZINC000012713036 523032971 /nfs/dbraw/zinc/03/29/71/523032971.db2.gz SDJUOYZVRVOYOU-QFIPXVFZSA-N 0 0 437.540 3.325 10 0 IGAERN COc1ccc(C(=O)N2C[C@H](C(=O)NCC3CC3)[C@H](c3cccc(OC)c3OC)C2)cc1 ZINC000036054518 523671335 /nfs/dbraw/zinc/67/13/35/523671335.db2.gz JMWVBYKGNIBYPL-SFTDATJTSA-N 0 0 438.524 3.094 10 0 IGAERN COc1cccc([C@H](CC(=O)NC2CCCC2)NS(=O)(=O)c2ccc(C)cc2)c1OC ZINC000020766151 524158809 /nfs/dbraw/zinc/15/88/09/524158809.db2.gz JKMPXOCEIUXOQU-FQEVSTJZSA-N 0 0 446.569 3.481 10 0 IGAERN Cc1cc(C(F)(F)F)nc(CCNC(=O)[C@@H]2CCC(=O)N(Cc3cccc(F)c3)C2)n1 ZINC000015067135 524206062 /nfs/dbraw/zinc/20/60/62/524206062.db2.gz WEXHNTYFKSOFPR-OAHLLOKOSA-N 0 0 438.425 3.040 10 0 IGAERN COc1ccccc1CC(=O)N1CCc2n[nH]c(C(=O)N[C@H]3CCCc4ccccc43)c2C1 ZINC000034797172 524380909 /nfs/dbraw/zinc/38/09/09/524380909.db2.gz COBACQOSVJNQMK-NRFANRHFSA-N 0 0 444.535 3.353 10 0 IGAERN Cc1cc(=O)nc2c3ccccc3n([C@@H](C)C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)n21 ZINC000020464937 526145455 /nfs/dbraw/zinc/14/54/55/526145455.db2.gz RALHGNIYBIJUJJ-HOTGVXAUSA-N 0 0 432.480 3.167 10 0 IGAERN Cc1oc(-c2cccc(NC(=O)CCc3cccnc3)c2)nc1CNC(=O)[C@@H]1CCCO1 ZINC000012097251 526735284 /nfs/dbraw/zinc/73/52/84/526735284.db2.gz CDJMOTKMLXBLEI-NRFANRHFSA-N 0 0 434.496 3.412 10 0 IGAERN Cc1nc2c(cc(-c3cccs3)nc2C(=O)N2CCCCC2)n1[C@H]1CCS(=O)(=O)C1 ZINC000035682954 527097418 /nfs/dbraw/zinc/09/74/18/527097418.db2.gz DGXZTJCIQGHCCQ-HNNXBMFYSA-N 0 0 444.582 3.454 10 0 IGAERN Cn1c2ccc(C(=O)N3CCCC3)cc2nc1CN1CCN(C(=O)C2CCCCC2)CC1 ZINC000033275504 527098104 /nfs/dbraw/zinc/09/81/04/527098104.db2.gz UQZGZZDZGQZLMM-UHFFFAOYSA-N 0 0 437.588 3.034 10 0 IGAERN O=S(=O)(NC1CCN(c2nn3cc(-c4ccccc4)nc3s2)CC1)c1ccccc1 ZINC000012519944 527209276 /nfs/dbraw/zinc/20/92/76/527209276.db2.gz NQVGDVQRJJYQLW-UHFFFAOYSA-N 0 0 439.566 3.405 10 0 IGAERN O=C(Cc1cccc(F)c1)Nc1cnn(-c2ccc(C(=O)NCCCn3cccn3)cc2)c1 ZINC000015001010 527265364 /nfs/dbraw/zinc/26/53/64/527265364.db2.gz 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IGAERN CCCCN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000065735091 556837467 /nfs/dbraw/zinc/83/74/67/556837467.db2.gz KYRHHTFKIXWPJS-YADARESESA-N 0 0 431.492 3.382 10 0 in-vitro IGAERN Cc1nn(C)c2ncc(C(=O)N3CCN(c4ccccn4)CC3)c(NCc3ccccc3)c12 ZINC000033277082 557057777 /nfs/dbraw/zinc/05/77/77/557057777.db2.gz CSBFHXJSEWKWAZ-UHFFFAOYSA-N 0 0 441.539 3.246 10 0 IGAERN O=S(=O)(c1ccc2nc(N3CCN(c4ccccc4)CC3)cnc2c1)N1CCCCC1 ZINC000033301575 557083412 /nfs/dbraw/zinc/08/34/12/557083412.db2.gz SFERCQHIWCEZRL-UHFFFAOYSA-N 0 0 437.569 3.131 10 0 IGAERN COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3oc(=O)ccc3c2)C1=O ZINC000033585083 557415081 /nfs/dbraw/zinc/41/50/81/557415081.db2.gz GHHDYLRYSCDLSW-WOJGMQOQSA-N 0 0 436.445 3.477 10 0 IGAERN CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 ZINC000006678129 562948219 /nfs/dbraw/zinc/94/82/19/562948219.db2.gz NARMKXDTFISCEP-IQOOROKQSA-N 0 0 430.614 3.484 10 0 IGAERN Cc1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1nnc(NC(=O)c2ccccc2F)s1 ZINC000008587884 562950513 /nfs/dbraw/zinc/95/05/13/562950513.db2.gz WUCDUPDORKWNCY-LBPRGKRZSA-N 0 0 432.502 3.378 10 0 IGAERN Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)[C@]1(C)CC(=O)N=C2C=CC=C(C)N21 ZINC000008677223 562961432 /nfs/dbraw/zinc/96/14/32/562961432.db2.gz DSBTXKUPZFFXNR-VWLOTQADSA-N 0 0 434.540 3.250 10 0 IGAERN COc1cc2c(cc1OCCCN1CCOCC1)ncnc2Nc1ccc2c(c1)OCO2 ZINC000013559424 562993898 /nfs/dbraw/zinc/99/38/98/562993898.db2.gz SPMSHMQIEHPLRA-UHFFFAOYSA-N 0 0 438.484 3.212 10 0 IGAERN c1cc2c(cc1CN1CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C1)OCCO2 ZINC000015779254 563018090 /nfs/dbraw/zinc/01/80/90/563018090.db2.gz NGNHWKFYUSXBIO-UHFFFAOYSA-N 0 0 432.480 3.321 10 0 IGAERN COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3nc(C)sc3c2)cc1OC ZINC000015943525 563019956 /nfs/dbraw/zinc/01/99/56/563019956.db2.gz QRMREINOWPQJDU-UHFFFAOYSA-N 0 0 448.566 3.145 10 0 IGAERN COc1c(N2CC[C@H](C(C)(C)[NH3+])C2)c(F)cc2c(=O)c3c([O-])nsc3n(C3CC3)c21 ZINC000034894599 563088530 /nfs/dbraw/zinc/08/85/30/563088530.db2.gz CECJUHKZSOSOJJ-JTQLQIEISA-N 0 0 432.521 3.363 10 0 IGAERN C[C@@H]1CCN(C(=O)[C@H]2Cc3cc(Cl)ccc3O2)C[C@@H]1N(C)c1ncnc2[nH]ccc21 ZINC000066259008 563160387 /nfs/dbraw/zinc/16/03/87/563160387.db2.gz IYAFKKGFYHLLJK-XVGQJIODSA-N 0 0 425.920 3.288 10 0 IGAERN CC(C)(C)OC(=O)N1CCc2nnc([C@H]3CCN(C(=O)OCc4ccccc4)C3)n2CC1 ZINC000575444729 568884624 /nfs/dbraw/zinc/88/46/24/568884624.db2.gz FUMDYUIIMOCRAG-SFHVURJKSA-N 0 0 441.532 3.197 10 0 IGAERN CC(C)[C@H](C)NC(=O)[C@H](NC(=O)c1ccccc1)C1CCN(C(=O)C2CCCC2)CC1 ZINC000036212745 568976671 /nfs/dbraw/zinc/97/66/71/568976671.db2.gz JFHVOQFCJSNPKW-PGRDOPGGSA-N 0 0 427.589 3.375 10 0 IGAERN O=C([O-])c1cc(NC(=O)c2ccccc2F)cnc1N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000064978927 569077986 /nfs/dbraw/zinc/07/79/86/569077986.db2.gz VWLQSHUKLNTGLF-INIZCTEOSA-N 0 0 426.492 3.483 10 0 IGAERN Cc1cc(C(=O)CN2C(=O)N[C@H](CC(C)C)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000003427290 569450588 /nfs/dbraw/zinc/45/05/88/569450588.db2.gz VQIXYYVPRPEDEB-PKOBYXMFSA-N 0 0 439.512 3.094 10 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ZINC000001362213 132243799 /nfs/dbraw/zinc/24/37/99/132243799.db2.gz ZXGIWXJDNFGTFM-INIZCTEOSA-N 0 0 436.537 3.067 10 0 aggregator IGAERN COCCn1cc(C(=O)N2CCN(c3ccccc3)CC2)c2c3ccccc3n(C)c2c1=O ZINC000009598480 132322883 /nfs/dbraw/zinc/32/28/83/132322883.db2.gz PSBBVBJNFPPBMN-UHFFFAOYSA-N 0 0 444.535 3.102 10 0 IGAERN O=C([C@@H]1CC(Cc2cccc(Cl)c2)=NO1)N1CCN(c2ncc3ccccc3n2)CC1 ZINC000011783407 132339532 /nfs/dbraw/zinc/33/95/32/132339532.db2.gz UTEYIUDFFCGLLF-NRFANRHFSA-N 0 0 435.915 3.319 10 0 IGAERN COc1ccc(C(=O)N2C[C@H](C(=O)N3CCCC3)[C@H](c3ccc(OC)cc3OC)C2)cc1 ZINC000036062180 523671445 /nfs/dbraw/zinc/67/14/45/523671445.db2.gz WNHFJGVBXBZJLE-VXKWHMMOSA-N 0 0 438.524 3.191 10 0 IGAERN CN1CCN(C(=O)[C@@H]2CN(C(=O)NC(C)(C)C)C[C@H]2c2cccc(C(F)(F)F)c2)CC1 ZINC000036042424 523878751 /nfs/dbraw/zinc/87/87/51/523878751.db2.gz MEHYFGVAQSJJNB-ZWKOTPCHSA-N 0 0 440.510 3.003 10 0 IGAERN Cc1cc(C)cc(-n2ccn3c(CCC(=O)N4CCc5ccccc5C4)nnc3c2=O)c1 ZINC000020994083 524358945 /nfs/dbraw/zinc/35/89/45/524358945.db2.gz RXKQLFDKWPZIRZ-UHFFFAOYSA-N 0 0 427.508 3.015 10 0 IGAERN Cc1ccc(OCc2cc(=O)n3c(ncn3C(C)C)n2)c(NC(=O)COc2ccccc2)c1 ZINC000041089805 525443263 /nfs/dbraw/zinc/44/32/63/525443263.db2.gz QZIRFTISHVARRE-UHFFFAOYSA-N 0 0 447.495 3.377 10 0 IGAERN COc1ccc2[nH]c(CCN(C)C(=O)[C@H]3CCC(=O)N(CC4CCCCC4)C3)nc2c1 ZINC000012434372 525480208 /nfs/dbraw/zinc/48/02/08/525480208.db2.gz CAHLNYFWJFDIPU-SFHVURJKSA-N 0 0 426.561 3.391 10 0 IGAERN Cc1c(C(=O)NCCN2CCOCC2)sc2ncnc(NCCC3=CCCCC3)c12 ZINC000020999754 525612272 /nfs/dbraw/zinc/61/22/72/525612272.db2.gz YBTPUVMHFYECED-UHFFFAOYSA-N 0 0 429.590 3.364 10 0 IGAERN O=C(CCc1cnccn1)N1CCC[C@@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1 ZINC000012386420 526637209 /nfs/dbraw/zinc/63/72/09/526637209.db2.gz NOONRUBENOBCPK-KRWDZBQOSA-N 0 0 426.948 3.149 10 0 IGAERN O=C(CN1C(=O)COc2ccccc21)N1CCC2(CC1)Nc1ccccc1-n1cccc12 ZINC000035399421 526709659 /nfs/dbraw/zinc/70/96/59/526709659.db2.gz OHVQBFVBLLMOOK-UHFFFAOYSA-N 0 0 428.492 3.146 10 0 IGAERN COc1ccccc1N1CCN(C(=O)CCCOc2cc(=O)n(C)c3ccccc23)CC1 ZINC000009694070 537063506 /nfs/dbraw/zinc/06/35/06/537063506.db2.gz WLGHDYMAIZPYFS-UHFFFAOYSA-N 0 0 435.524 3.055 10 0 IGAERN CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 ZINC000014616102 556430085 /nfs/dbraw/zinc/43/00/85/556430085.db2.gz BPZZWRPHVVDAPT-SJKOYZFVSA-N 0 0 431.872 3.051 10 0 endogenous,in-man IGAERN Cc1c(C(=O)N2CCN(C(C)C)CC2)cnn1-c1cc(-c2nc(C(C)(C)C)no2)ccn1 ZINC000065251344 556459919 /nfs/dbraw/zinc/45/99/19/556459919.db2.gz IZGBIHWIYMKAHI-UHFFFAOYSA-N 0 0 437.548 3.089 10 0 IGAERN COc1cccc(-c2cccc(NC(=O)[C@@H]3CCCCN3C(=O)CCn3cncn3)c2)c1 ZINC000015077418 556499541 /nfs/dbraw/zinc/49/95/41/556499541.db2.gz GGPKYLDASQKOME-QFIPXVFZSA-N 0 0 433.512 3.364 10 0 IGAERN Cc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1F ZINC000033257119 556895633 /nfs/dbraw/zinc/89/56/33/556895633.db2.gz DRMVBUPODDUPDB-UHFFFAOYSA-N 0 0 449.511 3.228 10 0 IGAERN CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](C(=O)NCCc3ccccc3)C2)c1C ZINC000085620745 557102275 /nfs/dbraw/zinc/10/22/75/557102275.db2.gz OJRKFSYBMWLURV-IBGZPJMESA-N 0 0 425.529 3.019 10 0 IGAERN Cc1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)NC1CCCC1 ZINC000004882607 557401133 /nfs/dbraw/zinc/40/11/33/557401133.db2.gz VDWATFGULHCPRF-UHFFFAOYSA-N 0 0 425.554 3.143 10 0 IGAERN CC(=O)O[C@@H]1[C@H](O)C[C@@]2(C)[C@H](CC[C@@H](C)[C@]23Cc2c(c4c(cc2O)C(=O)NC4)O3)C1(C)C ZINC000108226021 560045557 /nfs/dbraw/zinc/04/55/57/560045557.db2.gz JOLITHWHEFIGDT-IWIPPIBASA-N 0 0 443.540 3.084 10 0 IGAERN C[C@H](C(=O)NCc1ccccc1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O ZINC000003963115 562940194 /nfs/dbraw/zinc/94/01/94/562940194.db2.gz VRYUYXCAJGNNHF-HXOBKFHXSA-N 0 0 427.504 3.440 10 0 IGAERN COc1ccc(CCNC(=O)[C@H]2CCCN2C(=O)Nc2cccc(C(C)=O)c2)cc1OC ZINC000004375143 562943136 /nfs/dbraw/zinc/94/31/36/562943136.db2.gz GCOAWMDFJGUTSX-HXUWFJFHSA-N 0 0 439.512 3.262 10 0 IGAERN COc1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)Nc2cccc(C(C)=O)c2)cc1OC ZINC000004375148 562943167 /nfs/dbraw/zinc/94/31/67/562943167.db2.gz GCOAWMDFJGUTSX-FQEVSTJZSA-N 0 0 439.512 3.262 10 0 IGAERN Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)NCc3ccccn3)CC2)c(C)c1 ZINC000006034315 562945964 /nfs/dbraw/zinc/94/59/64/562945964.db2.gz JYDHZGXEGPUGJJ-UHFFFAOYSA-N 0 0 429.586 3.408 10 0 IGAERN CC[C@@]1(C)NC(=O)N(CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)C1=O ZINC000008692234 562963569 /nfs/dbraw/zinc/96/35/69/562963569.db2.gz YMXSFYZDBVWVFI-HYBUGGRVSA-N 0 0 434.496 3.093 10 0 IGAERN COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000014437756 563014543 /nfs/dbraw/zinc/01/45/43/563014543.db2.gz VUNCHONBJWJYID-DLBZAZTESA-N 0 0 446.496 3.313 10 0 endogenous,in-man IGAERN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000034199530 563085762 /nfs/dbraw/zinc/08/57/62/563085762.db2.gz MXMAVZMWYSUCJZ-SFTDATJTSA-N 0 0 426.513 3.228 10 0 IGAERN COC(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)c2noc4c2CCCC4)C3)nc1 ZINC000299771068 568756581 /nfs/dbraw/zinc/75/65/81/568756581.db2.gz RRBYUWXALZPIGF-INIZCTEOSA-N 0 0 433.464 3.136 10 0 IGAERN Cc1cc(C)cc(-n2ccn3c(CCC(=O)NCc4ccccc4Cl)nnc3c2=O)c1 ZINC000015736337 568817215 /nfs/dbraw/zinc/81/72/15/568817215.db2.gz PPRWKMSLLDCFEX-UHFFFAOYSA-N 0 0 435.915 3.399 10 0 IGAERN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCOCC3)cnn2-c2ccccc2)CC1 ZINC000009227860 569175538 /nfs/dbraw/zinc/17/55/38/569175538.db2.gz XTZSTSOPEBBZLU-UHFFFAOYSA-N 0 0 440.544 3.459 10 0 IGAERN CC(=O)c1[nH]c(C)c(C(=O)N2CCC[C@H](N3CCN(c4ccc(F)cc4)CC3)C2)c1C ZINC000055167885 569294219 /nfs/dbraw/zinc/29/42/19/569294219.db2.gz FVKVHHDJDYNXEO-NRFANRHFSA-N 0 0 426.536 3.400 10 0 IGAERN CCOC(=O)N1CCN(Cc2nc3ccc(Cl)cc3c(N3CCC(OC)CC3)n2)CC1 ZINC000019840065 569330341 /nfs/dbraw/zinc/33/03/41/569330341.db2.gz NVBGCGYNOSACQR-UHFFFAOYSA-N 0 0 447.967 3.173 10 0 IGAERN Cc1nc(C(C)C)c(Cc2ccc(F)cc2)c(N2CCN(C(=O)[C@@H]3CCOC3)CC2)n1 ZINC000096317706 569393663 /nfs/dbraw/zinc/39/36/63/569393663.db2.gz VBDZEAUZRZTSTN-LJQANCHMSA-N 0 0 426.536 3.323 10 0 IGAERN O=C(c1ccc(C(F)(F)F)s1)N1C[C@@H]2C[C@H]1C[C@@H]2NS(=O)(=O)c1cccs1 ZINC000097077240 569402970 /nfs/dbraw/zinc/40/29/70/569402970.db2.gz SLIIDFQDXZEZKR-DCAQKATOSA-N 0 0 436.502 3.410 10 0 IGAERN O=C([O-])c1ccc(N2CCC[C@H](C[NH+]3CCCC3)C2)c(NS(=O)(=O)c2ccccc2)c1 ZINC000033254097 569584655 /nfs/dbraw/zinc/58/46/55/569584655.db2.gz PRMFPTRCSWSXTA-GOSISDBHSA-N 0 0 443.569 3.498 10 0 IGAERN